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 1dyz_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQcEATVESN DAMQYNVKEI VVDKScKQFT MHLKHVGKMA KVAMGHNLVL DATA SEQUENCE TKDADKQAVA TDGMGAGLAQ DYVKAGDTRV IAHTKVIGGG ESDSVTFDVS DATA SEQUENCE KIAAGENYAY FCSFPGHWAM MKGTLKLGS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.575 177.584 -0.016 0.000 1.274 1 A CA 0.000 52.039 52.037 0.003 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 2 Q N -1.075 118.721 119.800 -0.007 0.000 1.437 2 Q HA -0.263 4.075 4.340 -0.003 0.000 0.341 2 Q C -0.085 175.908 176.000 -0.011 0.000 0.937 2 Q CA 2.025 57.816 55.803 -0.021 0.000 0.776 2 Q CB -1.331 27.377 28.738 -0.050 0.000 3.953 2 Q HN 1.429 nan 8.270 nan 0.000 0.583 3 c N 2.475 121.022 118.600 -0.088 0.000 2.641 3 c HA 0.457 5.025 4.570 -0.003 0.000 0.294 3 c C -0.560 173.083 174.090 -0.744 0.000 1.496 3 c CA 0.225 56.486 56.329 -0.114 0.000 1.672 3 c CB -1.462 41.023 42.510 -0.043 0.000 2.763 3 c HN 0.406 nan 8.230 nan 0.000 0.545 4 E N -0.021 119.767 120.200 -0.686 0.000 2.407 4 E HA 0.784 5.132 4.350 -0.003 0.000 0.279 4 E C -1.464 174.893 176.600 -0.405 0.000 1.012 4 E CA -0.678 55.190 56.400 -0.887 0.000 0.800 4 E CB 1.873 31.322 29.700 -0.419 0.000 1.276 4 E HN 0.155 nan 8.360 nan 0.000 0.452 5 A N 1.025 123.660 122.820 -0.308 0.000 2.556 5 A HA 0.756 5.074 4.320 -0.003 0.000 0.294 5 A C -1.031 176.558 177.584 0.009 0.000 1.091 5 A CA -0.681 51.336 52.037 -0.033 0.000 0.704 5 A CB 2.307 21.362 19.000 0.091 0.000 1.300 5 A HN 0.467 nan 8.150 nan 0.000 0.406 6 T N 0.969 115.544 114.554 0.035 0.000 2.824 6 T HA 0.588 4.936 4.350 -0.003 0.000 0.282 6 T C -0.901 173.792 174.700 -0.012 0.000 0.993 6 T CA -0.300 61.827 62.100 0.046 0.000 0.967 6 T CB 1.276 70.170 68.868 0.042 0.000 0.960 6 T HN 0.616 nan 8.240 nan 0.000 0.441 7 V N 3.482 123.371 119.914 -0.041 0.000 2.487 7 V HA 0.439 4.557 4.120 -0.003 0.000 0.298 7 V C -0.113 175.985 176.094 0.008 0.000 1.028 7 V CA -0.918 61.340 62.300 -0.070 0.000 0.860 7 V CB 1.836 33.500 31.823 -0.265 0.000 0.991 7 V HN 0.839 nan 8.190 nan 0.000 0.427 8 E N 2.347 122.578 120.200 0.051 0.000 2.191 8 E HA 0.613 4.961 4.350 -0.003 0.000 0.278 8 E C -0.571 176.087 176.600 0.097 0.000 0.972 8 E CA -0.398 56.045 56.400 0.071 0.000 0.804 8 E CB 1.910 31.645 29.700 0.058 0.000 1.110 8 E HN 0.797 nan 8.360 nan 0.000 0.394 9 S N 2.275 118.000 115.700 0.042 0.000 2.503 9 S HA 0.571 5.039 4.470 -0.003 0.000 0.301 9 S C -0.391 174.093 174.600 -0.193 0.000 1.087 9 S CA -1.070 57.048 58.200 -0.137 0.000 1.042 9 S CB 1.315 64.324 63.200 -0.317 0.000 1.043 9 S HN 0.607 nan 8.310 nan 0.000 0.489 10 N N -0.103 118.474 118.700 -0.205 0.000 3.091 10 N HA 0.423 5.161 4.740 -0.003 0.000 0.329 10 N C -0.663 174.888 175.510 0.068 0.000 1.430 10 N CA -0.943 52.087 53.050 -0.035 0.000 0.755 10 N CB -0.242 38.247 38.487 0.004 0.000 1.626 10 N HN 0.376 nan 8.380 nan 0.000 0.614 11 D N -1.032 119.437 120.400 0.116 0.000 2.363 11 D HA 0.157 4.795 4.640 -0.003 0.000 0.226 11 D C 0.409 176.724 176.300 0.026 0.000 1.020 11 D CA 0.526 54.592 54.000 0.108 0.000 0.892 11 D CB -0.176 40.680 40.800 0.093 0.000 0.900 11 D HN 0.634 nan 8.370 nan 0.000 0.531 12 A N -0.389 122.422 122.820 -0.015 0.000 2.465 12 A HA 0.298 4.616 4.320 -0.003 0.000 0.255 12 A C 0.903 178.415 177.584 -0.120 0.000 1.274 12 A CA -0.256 51.748 52.037 -0.056 0.000 0.920 12 A CB -0.249 18.724 19.000 -0.044 0.000 1.033 12 A HN 0.138 nan 8.150 nan 0.000 0.516 13 M N -0.267 119.236 119.600 -0.162 0.000 2.347 13 M HA -0.179 4.299 4.480 -0.003 0.000 0.198 13 M C -0.466 175.637 176.300 -0.327 0.000 0.549 13 M CA 1.029 56.148 55.300 -0.302 0.000 0.481 13 M CB -1.155 31.235 32.600 -0.349 0.000 1.393 13 M HN 0.800 nan 8.290 nan 0.000 0.905 14 Q N -1.032 118.570 119.800 -0.329 0.000 2.377 14 Q HA 0.616 4.954 4.340 -0.003 0.000 0.279 14 Q C -1.540 174.331 176.000 -0.215 0.000 1.049 14 Q CA -1.188 54.460 55.803 -0.259 0.000 0.825 14 Q CB 1.557 30.222 28.738 -0.122 0.000 1.401 14 Q HN 0.212 nan 8.270 nan 0.000 0.404 15 Y N 1.828 122.080 120.300 -0.079 0.000 2.335 15 Y HA 0.154 4.700 4.550 -0.006 0.000 0.323 15 Y C 1.316 177.217 175.900 0.003 0.000 1.224 15 Y CA -0.851 57.234 58.100 -0.024 0.000 1.241 15 Y CB 1.004 39.518 38.460 0.091 0.000 1.235 15 Y HN 0.871 nan 8.280 nan 0.000 0.492 16 N N -0.310 118.509 118.700 0.199 0.000 2.373 16 N HA 0.007 4.745 4.740 -0.003 0.000 0.181 16 N C -0.709 174.873 175.510 0.119 0.000 1.082 16 N CA 0.477 53.596 53.050 0.115 0.000 0.885 16 N CB 0.146 38.679 38.487 0.076 0.000 0.977 16 N HN 0.201 nan 8.380 nan 0.000 0.462 17 V N 0.816 120.824 119.914 0.158 0.000 2.495 17 V HA 0.344 4.462 4.120 -0.003 0.000 0.298 17 V C 0.246 176.487 176.094 0.244 0.000 1.031 17 V CA -0.686 61.708 62.300 0.156 0.000 0.871 17 V CB 2.018 33.906 31.823 0.108 0.000 0.988 17 V HN -0.113 nan 8.190 nan 0.000 0.432 18 K N 1.741 122.256 120.400 0.192 0.000 2.367 18 K HA 0.391 4.709 4.320 -0.003 0.000 0.195 18 K C 0.643 177.340 176.600 0.162 0.000 1.060 18 K CA 0.791 57.172 56.287 0.158 0.000 1.022 18 K CB 0.774 33.327 32.500 0.088 0.000 0.894 18 K HN 0.891 nan 8.250 nan 0.000 0.540 19 E N 0.761 121.085 120.200 0.208 0.000 2.292 19 E HA 0.598 4.946 4.350 -0.003 0.000 0.272 19 E C -1.189 175.536 176.600 0.208 0.000 0.881 19 E CA -0.671 55.850 56.400 0.202 0.000 0.754 19 E CB 1.221 30.990 29.700 0.115 0.000 1.201 19 E HN 0.129 nan 8.360 nan 0.000 0.425 20 I N 1.704 122.409 120.570 0.224 0.000 2.466 20 I HA 0.502 4.670 4.170 -0.003 0.000 0.289 20 I C -0.804 175.345 176.117 0.054 0.000 1.026 20 I CA -1.260 60.112 61.300 0.120 0.000 1.078 20 I CB 2.220 40.252 38.000 0.053 0.000 1.249 20 I HN 0.390 nan 8.210 nan 0.000 0.429 21 V N 7.092 127.019 119.914 0.021 0.000 2.384 21 V HA 0.326 4.444 4.120 -0.003 0.000 0.287 21 V C -0.009 176.011 176.094 -0.123 0.000 1.020 21 V CA -0.710 61.573 62.300 -0.028 0.000 0.850 21 V CB 1.985 33.816 31.823 0.013 0.000 0.987 21 V HN 0.372 nan 8.190 nan 0.000 0.436 22 V N 4.021 123.779 119.914 -0.260 0.000 2.406 22 V HA 0.206 4.324 4.120 -0.003 0.000 0.272 22 V C 0.198 176.199 176.094 -0.155 0.000 1.043 22 V CA -0.436 61.607 62.300 -0.428 0.000 0.915 22 V CB 1.413 32.859 31.823 -0.630 0.000 0.988 22 V HN 0.961 nan 8.190 nan 0.000 0.466 23 D N 3.599 123.970 120.400 -0.049 0.000 2.390 23 D HA 0.115 4.753 4.640 -0.003 0.000 0.249 23 D C 1.153 177.445 176.300 -0.012 0.000 1.144 23 D CA -0.035 53.964 54.000 -0.002 0.000 0.880 23 D CB 0.885 41.708 40.800 0.039 0.000 1.182 23 D HN 0.471 nan 8.370 nan 0.000 0.451 24 K N 1.096 121.490 120.400 -0.010 0.000 2.442 24 K HA -0.124 4.194 4.320 -0.003 0.000 0.199 24 K C 1.701 178.301 176.600 -0.002 0.000 1.044 24 K CA 0.993 57.275 56.287 -0.008 0.000 0.941 24 K CB -0.014 32.486 32.500 -0.001 0.000 0.759 24 K HN 0.435 nan 8.250 nan 0.000 0.472 25 S N -0.313 115.390 115.700 0.005 0.000 2.527 25 S HA -0.009 4.459 4.470 -0.003 0.000 0.222 25 S C 0.832 175.435 174.600 0.006 0.000 0.985 25 S CA -0.311 57.893 58.200 0.006 0.000 0.921 25 S CB -0.313 62.892 63.200 0.009 0.000 0.772 25 S HN 0.139 nan 8.310 nan 0.000 0.529 26 c N 3.313 121.919 118.600 0.011 0.000 2.527 26 c HA 0.472 5.040 4.570 -0.003 0.000 0.396 26 c C 1.745 175.829 174.090 -0.011 0.000 1.289 26 c CA -0.794 55.543 56.329 0.013 0.000 2.047 26 c CB 0.867 43.419 42.510 0.070 0.000 2.568 26 c HN 0.688 nan 8.230 nan 0.000 0.573 27 K N 1.142 121.529 120.400 -0.023 0.000 2.335 27 K HA 0.202 4.520 4.320 -0.003 0.000 0.195 27 K C 0.397 176.963 176.600 -0.056 0.000 1.058 27 K CA 0.238 56.508 56.287 -0.029 0.000 0.988 27 K CB 0.425 32.912 32.500 -0.022 0.000 0.880 27 K HN 0.563 nan 8.250 nan 0.000 0.513 28 Q N 0.019 119.772 119.800 -0.080 0.000 2.413 28 Q HA 0.530 4.868 4.340 -0.003 0.000 0.276 28 Q C -2.050 173.842 176.000 -0.180 0.000 1.099 28 Q CA -0.773 54.941 55.803 -0.148 0.000 0.814 28 Q CB 2.039 30.703 28.738 -0.123 0.000 1.379 28 Q HN 0.181 nan 8.270 nan 0.000 0.436 29 F N -0.005 119.578 119.950 -0.611 0.000 2.591 29 F HA 0.681 5.207 4.527 -0.001 0.000 0.309 29 F C -1.126 174.304 175.800 -0.616 0.000 1.098 29 F CA -0.261 57.347 58.000 -0.653 0.000 0.937 29 F CB 2.326 40.789 39.000 -0.895 0.000 1.250 29 F HN 0.420 nan 8.300 nan 0.000 0.447 30 T N 6.249 120.225 114.554 -0.963 0.000 2.824 30 T HA 0.552 4.900 4.350 -0.003 0.000 0.282 30 T C -0.574 173.676 174.700 -0.750 0.000 0.993 30 T CA -0.567 61.122 62.100 -0.684 0.000 0.967 30 T CB 1.334 69.838 68.868 -0.607 0.000 0.960 30 T HN 0.457 nan 8.240 nan 0.000 0.441 31 M N 3.134 122.480 119.600 -0.424 0.000 2.227 31 M HA 0.413 4.891 4.480 -0.003 0.000 0.335 31 M C -0.828 175.245 176.300 -0.378 0.000 1.053 31 M CA -0.615 54.502 55.300 -0.305 0.000 0.973 31 M CB 1.180 33.743 32.600 -0.061 0.000 1.623 31 M HN 0.646 nan 8.290 nan 0.000 0.434 32 H N 2.292 121.298 119.070 -0.107 0.000 2.459 32 H HA 0.584 5.138 4.556 -0.003 0.000 0.332 32 H C -1.277 174.017 175.328 -0.057 0.000 1.094 32 H CA -0.728 55.275 56.048 -0.074 0.000 1.224 32 H CB 1.705 31.421 29.762 -0.077 0.000 1.449 32 H HN 0.465 nan 8.280 nan 0.000 0.484 33 L N 3.317 124.596 121.223 0.094 0.000 2.333 33 L HA 0.430 4.768 4.340 -0.003 0.000 0.280 33 L C -1.065 175.871 176.870 0.110 0.000 1.004 33 L CA -0.431 54.456 54.840 0.078 0.000 0.820 33 L CB 0.940 43.053 42.059 0.089 0.000 1.247 33 L HN 0.538 nan 8.230 nan 0.000 0.416 34 K N 3.552 124.017 120.400 0.107 0.000 2.292 34 K HA 0.367 4.685 4.320 -0.003 0.000 0.257 34 K C -1.277 175.430 176.600 0.178 0.000 0.940 34 K CA -0.872 55.489 56.287 0.123 0.000 0.811 34 K CB 1.432 33.981 32.500 0.083 0.000 1.120 34 K HN 0.504 nan 8.250 nan 0.000 0.428 35 H N 3.570 122.704 119.070 0.107 0.000 2.685 35 H HA 0.111 4.666 4.556 -0.002 0.000 0.286 35 H C 0.526 175.908 175.328 0.089 0.000 1.102 35 H CA -0.444 55.687 56.048 0.137 0.000 1.254 35 H CB 0.692 30.539 29.762 0.142 0.000 1.397 35 H HN 0.490 nan 8.280 nan 0.000 0.473 36 V N 2.703 122.798 119.914 0.302 0.000 3.541 36 V HA 0.328 4.446 4.120 -0.003 0.000 0.267 36 V C 1.263 177.478 176.094 0.202 0.000 1.213 36 V CA 0.518 62.934 62.300 0.193 0.000 1.149 36 V CB -0.331 31.557 31.823 0.109 0.000 0.822 36 V HN 0.569 nan 8.190 nan 0.000 0.462 37 G N 1.337 110.353 108.800 0.359 0.000 2.516 37 G HA2 0.358 4.316 3.960 -0.003 0.000 0.276 37 G HA3 0.358 4.316 3.960 -0.003 0.000 0.276 37 G C 0.548 175.504 174.900 0.093 0.000 1.390 37 G CA 0.069 45.311 45.100 0.237 0.000 1.050 37 G HN 0.582 nan 8.290 nan 0.000 0.519 38 K N -1.581 118.843 120.400 0.040 0.000 2.501 38 K HA 0.287 4.605 4.320 -0.003 0.000 0.204 38 K C 0.339 176.904 176.600 -0.059 0.000 1.067 38 K CA -0.286 55.984 56.287 -0.028 0.000 1.060 38 K CB 0.365 32.863 32.500 -0.004 0.000 0.873 38 K HN 0.330 nan 8.250 nan 0.000 0.540 39 M N 2.005 121.569 119.600 -0.060 0.000 2.288 39 M HA 0.348 4.826 4.480 -0.003 0.000 0.334 39 M C 0.199 176.413 176.300 -0.143 0.000 1.150 39 M CA -0.516 54.745 55.300 -0.065 0.000 1.118 39 M CB 1.555 34.146 32.600 -0.014 0.000 1.501 39 M HN 0.206 nan 8.290 nan 0.000 0.462 40 A N 2.035 124.802 122.820 -0.088 0.000 2.425 40 A HA 0.126 4.444 4.320 -0.003 0.000 0.242 40 A C 1.014 178.546 177.584 -0.087 0.000 1.077 40 A CA -0.313 51.676 52.037 -0.079 0.000 0.781 40 A CB 0.205 19.191 19.000 -0.024 0.000 1.020 40 A HN 0.997 nan 8.150 nan 0.000 0.494 41 K N 0.949 121.312 120.400 -0.062 0.000 2.280 41 K HA -0.115 4.203 4.320 -0.003 0.000 0.202 41 K C 1.063 177.715 176.600 0.086 0.000 1.047 41 K CA 1.777 58.043 56.287 -0.035 0.000 0.942 41 K CB -0.642 31.881 32.500 0.039 0.000 0.739 41 K HN 0.627 nan 8.250 nan 0.000 0.457 42 V N -2.599 117.393 119.914 0.129 0.000 3.041 42 V HA 0.146 4.264 4.120 -0.003 0.000 0.260 42 V C 1.985 178.245 176.094 0.276 0.000 1.105 42 V CA 1.079 63.523 62.300 0.239 0.000 1.125 42 V CB -0.121 31.789 31.823 0.146 0.000 0.730 42 V HN 0.391 nan 8.190 nan 0.000 0.479 43 A N -0.448 122.447 122.820 0.124 0.000 2.026 43 A HA 0.552 4.870 4.320 -0.003 0.000 0.201 43 A C 1.655 179.227 177.584 -0.019 0.000 1.318 43 A CA 0.915 53.016 52.037 0.107 0.000 0.857 43 A CB 0.212 19.245 19.000 0.054 0.000 0.939 43 A HN 0.516 nan 8.150 nan 0.000 0.476 44 M N 0.478 119.939 119.600 -0.231 0.000 3.637 44 M HA 0.382 4.860 4.480 -0.003 0.000 0.452 44 M C 0.283 176.145 176.300 -0.731 0.000 1.718 44 M CA -0.403 54.668 55.300 -0.381 0.000 0.690 44 M CB 0.419 32.946 32.600 -0.123 0.000 1.448 44 M HN 0.209 nan 8.290 nan 0.000 0.524 45 G N 0.511 108.601 108.800 -1.183 0.000 2.491 45 G HA2 0.412 4.370 3.960 -0.003 0.000 0.242 45 G HA3 0.412 4.370 3.960 -0.003 0.000 0.242 45 G C -0.854 173.625 174.900 -0.702 0.000 1.266 45 G CA -0.033 44.609 45.100 -0.763 0.000 0.844 45 G HN 0.602 nan 8.290 nan 0.000 0.571 46 H N -0.238 118.862 119.070 0.049 0.000 2.851 46 H HA 0.367 4.922 4.556 -0.003 0.000 0.372 46 H C 0.119 175.571 175.328 0.206 0.000 1.158 46 H CA -0.673 55.447 56.048 0.119 0.000 1.159 46 H CB 2.142 31.921 29.762 0.028 0.000 1.757 46 H HN 0.828 nan 8.280 nan 0.000 0.546 47 N N 1.183 120.114 118.700 0.384 0.000 3.229 47 N HA 0.596 5.334 4.740 -0.003 0.000 0.315 47 N C -1.502 174.184 175.510 0.294 0.000 1.520 47 N CA -0.911 52.321 53.050 0.303 0.000 0.769 47 N CB 2.512 41.168 38.487 0.282 0.000 1.766 47 N HN 0.332 nan 8.380 nan 0.000 0.618 48 L N 1.174 122.513 121.223 0.193 0.000 2.439 48 L HA 0.575 4.913 4.340 -0.003 0.000 0.270 48 L C -1.823 175.061 176.870 0.023 0.000 0.972 48 L CA -0.670 54.241 54.840 0.117 0.000 0.836 48 L CB 1.726 43.802 42.059 0.028 0.000 1.255 48 L HN 0.459 nan 8.230 nan 0.000 0.404 49 V N 5.120 124.933 119.914 -0.169 0.000 2.604 49 V HA 0.509 4.627 4.120 -0.003 0.000 0.305 49 V C -0.756 175.136 176.094 -0.337 0.000 1.043 49 V CA -0.628 61.491 62.300 -0.301 0.000 0.888 49 V CB 1.997 33.458 31.823 -0.603 0.000 0.995 49 V HN 0.569 nan 8.190 nan 0.000 0.429 50 L N 5.297 126.441 121.223 -0.131 0.000 2.325 50 L HA 0.923 5.261 4.340 -0.003 0.000 0.281 50 L C 0.051 176.950 176.870 0.048 0.000 1.004 50 L CA 0.541 55.360 54.840 -0.035 0.000 0.823 50 L CB 1.788 43.738 42.059 -0.181 0.000 1.236 50 L HN 0.997 nan 8.230 nan 0.000 0.415 51 T N 0.783 115.468 114.554 0.218 0.000 2.754 51 T HA 0.540 4.888 4.350 -0.003 0.000 0.296 51 T C -0.445 174.419 174.700 0.274 0.000 1.205 51 T CA -1.090 61.152 62.100 0.237 0.000 1.009 51 T CB 0.992 70.025 68.868 0.275 0.000 1.368 51 T HN 0.517 nan 8.240 nan 0.000 0.509 52 K N 0.599 121.093 120.400 0.158 0.000 2.258 52 K HA 0.178 4.496 4.320 -0.003 0.000 0.264 52 K C 0.782 177.366 176.600 -0.028 0.000 1.007 52 K CA -0.135 56.124 56.287 -0.048 0.000 0.941 52 K CB 0.477 32.901 32.500 -0.127 0.000 0.966 52 K HN 0.767 nan 8.250 nan 0.000 0.480 53 D N 1.657 122.001 120.400 -0.093 0.000 2.133 53 D HA -0.212 4.426 4.640 -0.003 0.000 0.195 53 D C 1.646 177.889 176.300 -0.095 0.000 0.997 53 D CA 1.862 55.821 54.000 -0.067 0.000 0.840 53 D CB 0.129 40.881 40.800 -0.080 0.000 0.947 53 D HN 0.623 nan 8.370 nan 0.000 0.452 54 A N 0.036 122.795 122.820 -0.101 0.000 2.019 54 A HA -0.157 4.161 4.320 -0.003 0.000 0.219 54 A C 1.626 179.144 177.584 -0.109 0.000 1.164 54 A CA 1.685 53.663 52.037 -0.099 0.000 0.644 54 A CB -0.265 18.683 19.000 -0.086 0.000 0.805 54 A HN 0.203 nan 8.150 nan 0.000 0.449 55 D N -1.013 119.334 120.400 -0.090 0.000 2.339 55 D HA 0.023 4.661 4.640 -0.003 0.000 0.217 55 D C 1.574 177.775 176.300 -0.166 0.000 1.050 55 D CA 0.326 54.273 54.000 -0.089 0.000 0.856 55 D CB 0.003 40.792 40.800 -0.018 0.000 0.922 55 D HN 0.561 nan 8.370 nan 0.000 0.518 56 K N 1.030 121.269 120.400 -0.267 0.000 2.001 56 K HA -0.287 4.031 4.320 -0.003 0.000 0.223 56 K C 1.952 178.072 176.600 -0.800 0.000 1.055 56 K CA 1.715 57.619 56.287 -0.639 0.000 0.965 56 K CB -0.011 32.129 32.500 -0.601 0.000 0.730 56 K HN 0.027 nan 8.250 nan 0.000 0.449 57 Q N -0.492 118.869 119.800 -0.732 0.000 2.124 57 Q HA -0.162 4.176 4.340 -0.003 0.000 0.202 57 Q C 1.913 177.591 176.000 -0.536 0.000 0.977 57 Q CA 1.499 56.773 55.803 -0.883 0.000 0.850 57 Q CB -0.154 28.119 28.738 -0.776 0.000 0.901 57 Q HN 0.498 nan 8.270 nan 0.000 0.429 58 A N -0.181 122.439 122.820 -0.333 0.000 1.883 58 A HA -0.156 4.162 4.320 -0.003 0.000 0.217 58 A C 2.178 179.670 177.584 -0.153 0.000 1.186 58 A CA 1.669 53.588 52.037 -0.198 0.000 0.624 58 A CB -0.761 18.160 19.000 -0.133 0.000 0.822 58 A HN 0.308 nan 8.150 nan 0.000 0.444 59 V N -0.295 119.541 119.914 -0.130 0.000 2.427 59 V HA -0.188 3.930 4.120 -0.003 0.000 0.248 59 V C 3.017 179.121 176.094 0.017 0.000 1.051 59 V CA 1.792 64.090 62.300 -0.004 0.000 1.048 59 V CB -1.151 30.760 31.823 0.147 0.000 0.666 59 V HN 0.616 nan 8.190 nan 0.000 0.456 60 A N -0.305 122.449 122.820 -0.110 0.000 1.930 60 A HA -0.199 4.119 4.320 -0.003 0.000 0.217 60 A C 2.400 179.930 177.584 -0.090 0.000 1.175 60 A CA 2.391 54.385 52.037 -0.071 0.000 0.627 60 A CB -0.874 17.858 19.000 -0.447 0.000 0.815 60 A HN 0.485 nan 8.150 nan 0.000 0.443 61 T N 0.221 114.667 114.554 -0.180 0.000 2.737 61 T HA -0.110 4.238 4.350 -0.003 0.000 0.265 61 T C 1.456 176.139 174.700 -0.028 0.000 1.038 61 T CA 1.686 63.730 62.100 -0.093 0.000 1.144 61 T CB -0.402 68.391 68.868 -0.124 0.000 0.866 61 T HN 0.481 nan 8.240 nan 0.000 0.434 62 D N 0.689 121.071 120.400 -0.029 0.000 2.149 62 D HA 0.036 4.674 4.640 -0.003 0.000 0.201 62 D C 2.316 178.632 176.300 0.026 0.000 0.972 62 D CA 0.989 54.987 54.000 -0.004 0.000 0.835 62 D CB -0.752 40.041 40.800 -0.011 0.000 0.966 62 D HN 0.438 nan 8.370 nan 0.000 0.476 63 G N 0.797 109.625 108.800 0.046 0.000 2.418 63 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.217 63 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.217 63 G C 1.551 176.565 174.900 0.191 0.000 1.158 63 G CA 0.789 45.946 45.100 0.096 0.000 0.771 63 G HN 0.236 nan 8.290 nan 0.000 0.545 64 M N 1.061 120.751 119.600 0.150 0.000 2.149 64 M HA -0.000 4.478 4.480 -0.003 0.000 0.261 64 M C 2.346 178.772 176.300 0.210 0.000 1.064 64 M CA 1.911 57.317 55.300 0.176 0.000 1.102 64 M CB -0.202 32.414 32.600 0.028 0.000 1.369 64 M HN 0.189 nan 8.290 nan 0.000 0.408 65 G N -1.096 107.765 108.800 0.101 0.000 2.848 65 G HA2 0.172 4.130 3.960 -0.003 0.000 0.208 65 G HA3 0.172 4.130 3.960 -0.003 0.000 0.208 65 G C 1.270 176.184 174.900 0.023 0.000 1.152 65 G CA 0.572 45.706 45.100 0.055 0.000 0.789 65 G HN 0.612 nan 8.290 nan 0.000 0.531 66 A N -0.257 122.575 122.820 0.020 0.000 1.975 66 A HA 0.544 4.862 4.320 -0.003 0.000 0.215 66 A C 1.529 179.021 177.584 -0.154 0.000 1.170 66 A CA 1.441 53.446 52.037 -0.052 0.000 0.656 66 A CB -0.384 18.587 19.000 -0.049 0.000 0.821 66 A HN 1.722 nan 8.150 nan 0.000 0.449 67 G N -2.084 106.544 108.800 -0.286 0.000 2.663 67 G HA2 -0.096 3.862 3.960 -0.003 0.000 0.686 67 G HA3 -0.096 3.862 3.960 -0.003 0.000 0.686 67 G C 0.374 174.647 174.900 -1.045 0.000 1.288 67 G CA -0.191 44.599 45.100 -0.516 0.000 0.836 67 G HN 0.583 nan 8.290 nan 0.000 0.584 68 L N 0.708 121.367 121.223 -0.941 0.000 2.056 68 L HA 0.049 4.387 4.340 -0.003 0.000 0.207 68 L C 3.175 179.862 176.870 -0.305 0.000 1.078 68 L CA 2.622 57.053 54.840 -0.680 0.000 0.749 68 L CB -0.686 41.257 42.059 -0.193 0.000 0.901 68 L HN 1.129 nan 8.230 nan 0.000 0.433 69 A N -1.207 121.487 122.820 -0.210 0.000 2.076 69 A HA -0.206 4.112 4.320 -0.003 0.000 0.220 69 A C 1.862 179.391 177.584 -0.092 0.000 1.160 69 A CA 1.193 53.167 52.037 -0.105 0.000 0.653 69 A CB -0.236 18.718 19.000 -0.078 0.000 0.801 69 A HN 0.508 nan 8.150 nan 0.000 0.455 70 Q N -0.330 119.378 119.800 -0.154 0.000 2.246 70 Q HA 0.067 4.405 4.340 -0.003 0.000 0.202 70 Q C -0.597 175.356 176.000 -0.077 0.000 0.883 70 Q CA 0.241 55.986 55.803 -0.097 0.000 0.952 70 Q CB 0.185 28.858 28.738 -0.109 0.000 1.078 70 Q HN 0.645 nan 8.270 nan 0.000 0.493 71 D N -0.187 120.163 120.400 -0.084 0.000 2.911 71 D HA -0.240 4.398 4.640 -0.003 0.000 0.227 71 D C -0.675 175.677 176.300 0.087 0.000 1.164 71 D CA 0.551 54.578 54.000 0.045 0.000 0.782 71 D CB -1.413 39.482 40.800 0.159 0.000 1.094 71 D HN 0.365 nan 8.370 nan 0.000 0.425 72 Y N -3.449 116.849 120.300 -0.004 0.000 3.721 72 Y HA -0.280 4.269 4.550 -0.003 0.000 0.218 72 Y C 0.166 176.029 175.900 -0.061 0.000 1.188 72 Y CA 0.665 58.747 58.100 -0.030 0.000 1.607 72 Y CB -1.608 36.842 38.460 -0.017 0.000 1.496 72 Y HN 0.135 nan 8.280 nan 0.000 0.626 73 V N 0.356 120.244 119.914 -0.043 0.000 2.525 73 V HA 0.218 4.336 4.120 -0.003 0.000 0.299 73 V C 0.235 176.268 176.094 -0.102 0.000 1.034 73 V CA -1.814 60.395 62.300 -0.152 0.000 0.863 73 V CB 1.959 33.447 31.823 -0.559 0.000 0.999 73 V HN 0.148 nan 8.190 nan 0.000 0.423 74 K N 3.856 124.226 120.400 -0.049 0.000 2.453 74 K HA 0.358 4.676 4.320 -0.003 0.000 0.280 74 K C 0.573 177.160 176.600 -0.023 0.000 1.045 74 K CA 0.116 56.387 56.287 -0.027 0.000 1.059 74 K CB 0.479 32.973 32.500 -0.010 0.000 0.901 74 K HN 0.926 nan 8.250 nan 0.000 0.475 75 A N 3.984 126.797 122.820 -0.011 0.000 2.566 75 A HA 0.258 4.576 4.320 -0.003 0.000 0.245 75 A C 1.162 178.757 177.584 0.019 0.000 1.056 75 A CA 0.681 52.725 52.037 0.012 0.000 0.757 75 A CB -0.656 18.350 19.000 0.009 0.000 0.979 75 A HN 1.202 nan 8.150 nan 0.000 0.508 76 G N 2.304 111.127 108.800 0.038 0.000 2.249 76 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.273 76 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.273 76 G C 0.001 174.918 174.900 0.030 0.000 1.036 76 G CA 0.397 45.519 45.100 0.037 0.000 0.824 76 G HN 1.101 nan 8.290 nan 0.000 0.504 77 D N 0.496 120.913 120.400 0.028 0.000 2.358 77 D HA 0.295 4.933 4.640 -0.003 0.000 0.258 77 D C 2.030 178.350 176.300 0.034 0.000 1.223 77 D CA 0.632 54.645 54.000 0.023 0.000 0.886 77 D CB 0.647 41.455 40.800 0.014 0.000 1.120 77 D HN 0.326 nan 8.370 nan 0.000 0.482 78 T N 1.542 116.113 114.554 0.028 0.000 3.072 78 T HA -0.039 4.309 4.350 -0.003 0.000 0.266 78 T C 1.505 176.225 174.700 0.035 0.000 1.127 78 T CA 0.569 62.687 62.100 0.030 0.000 1.107 78 T CB 0.060 68.941 68.868 0.023 0.000 0.910 78 T HN 0.366 nan 8.240 nan 0.000 0.513 79 R N 1.186 121.708 120.500 0.036 0.000 2.280 79 R HA 0.254 4.592 4.340 -0.003 0.000 0.195 79 R C 0.633 176.972 176.300 0.065 0.000 0.935 79 R CA 0.081 56.208 56.100 0.045 0.000 1.033 79 R CB 0.171 30.492 30.300 0.036 0.000 0.964 79 R HN 0.499 nan 8.270 nan 0.000 0.489 80 V N -0.864 119.087 119.914 0.061 0.000 2.364 80 V HA 0.277 4.395 4.120 -0.003 0.000 0.272 80 V C 1.039 177.158 176.094 0.041 0.000 1.036 80 V CA -0.421 61.918 62.300 0.065 0.000 0.880 80 V CB 0.972 32.836 31.823 0.069 0.000 0.991 80 V HN 0.069 nan 8.190 nan 0.000 0.460 81 I N 3.829 124.393 120.570 -0.011 0.000 2.353 81 I HA 0.331 4.499 4.170 -0.003 0.000 0.248 81 I C 1.251 177.303 176.117 -0.109 0.000 1.119 81 I CA 1.556 62.800 61.300 -0.093 0.000 1.417 81 I CB 0.003 37.863 38.000 -0.233 0.000 1.078 81 I HN 0.894 nan 8.210 nan 0.000 0.421 82 A N -0.074 122.683 122.820 -0.104 0.000 2.605 82 A HA 0.674 4.992 4.320 -0.003 0.000 0.294 82 A C -1.379 176.229 177.584 0.039 0.000 1.062 82 A CA -0.441 51.564 52.037 -0.053 0.000 0.682 82 A CB 0.965 19.897 19.000 -0.113 0.000 1.278 82 A HN 0.471 nan 8.150 nan 0.000 0.410 83 H N -1.404 117.651 119.070 -0.025 0.000 3.094 83 H HA 0.739 5.292 4.556 -0.004 0.000 0.346 83 H C -0.314 175.022 175.328 0.014 0.000 1.238 83 H CA -0.026 56.009 56.048 -0.021 0.000 1.209 83 H CB 0.806 30.555 29.762 -0.023 0.000 1.911 83 H HN 0.956 nan 8.280 nan 0.000 0.540 84 T N -0.421 114.181 114.554 0.080 0.000 2.849 84 T HA 0.396 4.744 4.350 -0.003 0.000 0.276 84 T C 0.196 175.016 174.700 0.200 0.000 0.971 84 T CA -1.008 61.122 62.100 0.049 0.000 0.949 84 T CB 1.074 69.993 68.868 0.085 0.000 1.093 84 T HN 0.879 nan 8.240 nan 0.000 0.545 85 K N -0.092 120.394 120.400 0.143 0.000 2.127 85 K HA 0.486 4.804 4.320 -0.003 0.000 0.240 85 K C -0.694 176.031 176.600 0.208 0.000 1.024 85 K CA -0.866 55.533 56.287 0.186 0.000 0.918 85 K CB 0.595 33.166 32.500 0.118 0.000 1.108 85 K HN 0.369 nan 8.250 nan 0.000 0.485 86 V N 2.696 122.741 119.914 0.218 0.000 2.488 86 V HA 0.186 4.304 4.120 -0.003 0.000 0.277 86 V C 0.417 176.627 176.094 0.193 0.000 1.046 86 V CA -0.482 61.970 62.300 0.253 0.000 0.986 86 V CB 0.099 32.131 31.823 0.347 0.000 0.989 86 V HN 0.699 nan 8.190 nan 0.000 0.475 87 I N 2.298 122.989 120.570 0.202 0.000 2.693 87 I HA 0.985 5.153 4.170 -0.003 0.000 0.303 87 I C 0.451 176.656 176.117 0.146 0.000 1.025 87 I CA -0.600 60.798 61.300 0.164 0.000 1.086 87 I CB 2.080 40.189 38.000 0.182 0.000 1.268 87 I HN 0.571 nan 8.210 nan 0.000 0.440 88 G N 1.887 110.683 108.800 -0.007 0.000 2.705 88 G HA2 0.592 4.550 3.960 -0.003 0.000 0.299 88 G HA3 0.592 4.550 3.960 -0.003 0.000 0.299 88 G C -0.124 174.444 174.900 -0.554 0.000 1.315 88 G CA -0.790 44.163 45.100 -0.245 0.000 1.045 88 G HN 1.004 nan 8.290 nan 0.000 0.517 89 G N -1.997 106.292 108.800 -0.852 0.000 2.484 89 G HA2 0.483 4.441 3.960 -0.003 0.000 0.235 89 G HA3 0.483 4.441 3.960 -0.003 0.000 0.235 89 G C 1.255 176.029 174.900 -0.210 0.000 1.282 89 G CA 0.837 45.561 45.100 -0.628 0.000 0.857 89 G HN 2.004 nan 8.290 nan 0.000 0.571 90 G N 0.736 109.492 108.800 -0.074 0.000 2.179 90 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.260 90 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.260 90 G C 0.287 175.189 174.900 0.004 0.000 0.977 90 G CA 0.869 45.958 45.100 -0.019 0.000 0.641 90 G HN 0.815 nan 8.290 nan 0.000 0.533 91 E N -0.424 119.786 120.200 0.018 0.000 2.303 91 E HA 0.782 5.130 4.350 -0.003 0.000 0.254 91 E C 0.112 176.767 176.600 0.090 0.000 0.979 91 E CA -0.241 56.187 56.400 0.045 0.000 0.843 91 E CB 1.917 31.639 29.700 0.036 0.000 1.245 91 E HN 0.721 nan 8.360 nan 0.000 0.413 92 S N -0.061 115.688 115.700 0.082 0.000 2.587 92 S HA 0.590 5.058 4.470 -0.003 0.000 0.269 92 S C -1.655 172.995 174.600 0.084 0.000 1.154 92 S CA -0.984 57.273 58.200 0.094 0.000 0.824 92 S CB 2.185 65.426 63.200 0.069 0.000 1.118 92 S HN 0.516 nan 8.310 nan 0.000 0.462 93 D N -0.855 119.601 120.400 0.093 0.000 2.622 93 D HA 0.746 5.384 4.640 -0.003 0.000 0.255 93 D C -1.505 174.843 176.300 0.079 0.000 1.246 93 D CA -0.026 54.020 54.000 0.078 0.000 0.795 93 D CB 2.355 43.200 40.800 0.076 0.000 1.369 93 D HN 0.642 nan 8.370 nan 0.000 0.425 94 S N -0.145 115.584 115.700 0.049 0.000 2.569 94 S HA 0.761 5.229 4.470 -0.003 0.000 0.280 94 S C -1.567 173.000 174.600 -0.054 0.000 1.111 94 S CA -0.703 57.494 58.200 -0.004 0.000 0.887 94 S CB 2.001 65.234 63.200 0.056 0.000 1.095 94 S HN 0.389 nan 8.310 nan 0.000 0.476 95 V N 2.169 122.024 119.914 -0.098 0.000 2.733 95 V HA 0.693 4.811 4.120 -0.003 0.000 0.306 95 V C -1.149 174.920 176.094 -0.042 0.000 1.084 95 V CA -0.109 62.159 62.300 -0.053 0.000 0.905 95 V CB 2.205 34.012 31.823 -0.027 0.000 1.010 95 V HN 0.952 nan 8.190 nan 0.000 0.424 96 T N 7.678 122.216 114.554 -0.028 0.000 2.797 96 T HA 0.741 5.089 4.350 -0.003 0.000 0.279 96 T C -0.792 173.945 174.700 0.063 0.000 0.991 96 T CA -0.122 61.937 62.100 -0.068 0.000 0.979 96 T CB 0.966 69.769 68.868 -0.109 0.000 0.943 96 T HN 0.683 nan 8.240 nan 0.000 0.444 97 F N -0.408 119.530 119.950 -0.019 0.000 2.603 97 F HA 0.632 5.157 4.527 -0.003 0.000 0.317 97 F C -0.519 175.283 175.800 0.005 0.000 1.066 97 F CA -1.412 56.582 58.000 -0.010 0.000 0.941 97 F CB 1.086 40.078 39.000 -0.014 0.000 1.291 97 F HN 0.274 nan 8.300 nan 0.000 0.472 98 D N 1.701 122.217 120.400 0.194 0.000 2.343 98 D HA 0.139 4.777 4.640 -0.003 0.000 0.255 98 D C 1.145 177.543 176.300 0.163 0.000 1.187 98 D CA 0.197 54.253 54.000 0.092 0.000 0.875 98 D CB 2.104 42.957 40.800 0.089 0.000 1.136 98 D HN 0.527 nan 8.370 nan 0.000 0.469 99 V N 3.135 123.062 119.914 0.021 0.000 2.759 99 V HA -0.229 3.889 4.120 -0.003 0.000 0.256 99 V C 2.349 178.477 176.094 0.057 0.000 1.080 99 V CA 1.724 64.048 62.300 0.040 0.000 1.101 99 V CB -0.453 31.341 31.823 -0.047 0.000 0.698 99 V HN 0.590 nan 8.190 nan 0.000 0.477 100 S N -0.120 115.610 115.700 0.049 0.000 2.474 100 S HA -0.139 4.329 4.470 -0.003 0.000 0.235 100 S C 1.652 176.282 174.600 0.051 0.000 0.997 100 S CA 0.803 59.028 58.200 0.041 0.000 0.949 100 S CB -0.402 62.819 63.200 0.034 0.000 0.766 100 S HN 0.635 nan 8.310 nan 0.000 0.517 101 K N 0.348 120.789 120.400 0.069 0.000 2.525 101 K HA 0.217 4.535 4.320 -0.003 0.000 0.192 101 K C -0.264 176.330 176.600 -0.009 0.000 1.029 101 K CA 0.209 56.524 56.287 0.047 0.000 1.029 101 K CB 0.013 32.546 32.500 0.054 0.000 0.814 101 K HN 0.375 nan 8.250 nan 0.000 0.503 102 I N 0.655 121.207 120.570 -0.030 0.000 2.603 102 I HA 0.355 4.523 4.170 -0.003 0.000 0.300 102 I C -0.290 175.854 176.117 0.046 0.000 1.017 102 I CA -1.099 60.107 61.300 -0.157 0.000 1.098 102 I CB 1.606 39.465 38.000 -0.236 0.000 1.279 102 I HN -0.160 nan 8.210 nan 0.000 0.437 103 A N 3.932 126.876 122.820 0.207 0.000 2.386 103 A HA 0.864 5.182 4.320 -0.003 0.000 0.311 103 A C -0.188 177.502 177.584 0.177 0.000 1.068 103 A CA -0.640 51.499 52.037 0.170 0.000 0.743 103 A CB 1.453 20.550 19.000 0.162 0.000 1.258 103 A HN 0.824 nan 8.150 nan 0.000 0.429 104 A N 0.451 123.330 122.820 0.099 0.000 2.483 104 A HA 0.502 4.820 4.320 -0.003 0.000 0.238 104 A C 1.612 179.238 177.584 0.070 0.000 1.070 104 A CA 0.893 52.977 52.037 0.077 0.000 0.770 104 A CB -0.511 18.517 19.000 0.046 0.000 1.008 104 A HN 2.791 nan 8.150 nan 0.000 0.497 105 G N 0.327 109.163 108.800 0.060 0.000 2.328 105 G HA2 -0.225 3.732 3.960 -0.003 0.000 0.256 105 G HA3 -0.225 3.732 3.960 -0.003 0.000 0.256 105 G C 0.348 175.258 174.900 0.015 0.000 1.014 105 G CA 0.586 45.706 45.100 0.034 0.000 0.620 105 G HN 0.848 nan 8.290 nan 0.000 0.530 106 E N 0.869 121.089 120.200 0.032 0.000 2.373 106 E HA 0.330 4.678 4.350 -0.003 0.000 0.263 106 E C -0.014 176.486 176.600 -0.167 0.000 1.073 106 E CA -0.246 56.096 56.400 -0.098 0.000 0.894 106 E CB 0.434 30.060 29.700 -0.124 0.000 1.008 106 E HN 0.482 nan 8.360 nan 0.000 0.420 107 N N 1.457 119.952 118.700 -0.341 0.000 2.408 107 N HA 0.251 4.989 4.740 -0.003 0.000 0.280 107 N C -1.423 173.812 175.510 -0.458 0.000 1.002 107 N CA -0.279 52.625 53.050 -0.243 0.000 0.907 107 N CB 0.794 39.203 38.487 -0.131 0.000 1.161 107 N HN 0.248 nan 8.380 nan 0.000 0.488 108 Y N 0.702 121.017 120.300 0.026 0.000 2.485 108 Y HA 0.696 5.246 4.550 -0.000 0.000 0.345 108 Y C -0.106 175.839 175.900 0.075 0.000 0.998 108 Y CA -1.131 56.995 58.100 0.043 0.000 1.059 108 Y CB 1.831 40.306 38.460 0.026 0.000 1.234 108 Y HN 0.402 nan 8.280 nan 0.000 0.461 109 A N 2.489 125.464 122.820 0.258 0.000 2.342 109 A HA 0.740 5.058 4.320 -0.003 0.000 0.323 109 A C -1.797 176.017 177.584 0.384 0.000 1.125 109 A CA -0.735 51.443 52.037 0.235 0.000 0.785 109 A CB 0.293 19.407 19.000 0.191 0.000 1.221 109 A HN 0.713 nan 8.150 nan 0.000 0.463 110 Y N 0.441 120.907 120.300 0.276 0.000 2.352 110 Y HA 0.827 5.378 4.550 0.001 0.000 0.339 110 Y C -0.794 175.316 175.900 0.350 0.000 0.992 110 Y CA -1.927 56.261 58.100 0.148 0.000 1.100 110 Y CB 0.817 39.273 38.460 -0.006 0.000 1.192 110 Y HN 0.722 nan 8.280 nan 0.000 0.458 111 F N 0.741 120.923 119.950 0.386 0.000 2.686 111 F HA 0.625 5.151 4.527 -0.002 0.000 0.311 111 F C -1.486 174.578 175.800 0.441 0.000 1.128 111 F CA -2.178 56.075 58.000 0.422 0.000 0.946 111 F CB 0.577 39.741 39.000 0.274 0.000 1.336 111 F HN 0.781 nan 8.300 nan 0.000 0.457 112 C N 2.177 121.772 119.300 0.492 0.000 2.285 112 C HA 0.588 5.046 4.460 -0.003 0.000 0.335 112 C C 1.377 176.654 174.990 0.478 0.000 1.267 112 C CA 0.385 59.640 59.018 0.395 0.000 1.762 112 C CB -0.227 27.717 27.740 0.340 0.000 2.365 112 C HN 0.956 nan 8.230 nan 0.000 0.527 113 S N 4.512 120.424 115.700 0.353 0.000 2.605 113 S HA 0.108 4.576 4.470 -0.003 0.000 0.217 113 S C 0.174 174.865 174.600 0.153 0.000 0.958 113 S CA -0.319 58.088 58.200 0.344 0.000 0.919 113 S CB -0.364 63.004 63.200 0.280 0.000 0.780 113 S HN 0.794 nan 8.310 nan 0.000 0.507 114 F N 5.035 124.937 119.950 -0.080 0.000 2.578 114 F HA 0.282 4.806 4.527 -0.005 0.000 0.376 114 F C -2.118 173.355 175.800 -0.545 0.000 1.085 114 F CA -2.371 55.318 58.000 -0.518 0.000 1.260 114 F CB 0.201 38.877 39.000 -0.540 0.000 1.095 114 F HN 0.029 nan 8.300 nan 0.000 0.573 115 P HA -0.065 nan 4.420 nan 0.000 0.257 115 P C 0.665 177.901 177.300 -0.106 0.000 1.144 115 P CA 1.696 64.499 63.100 -0.496 0.000 0.761 115 P CB -0.059 31.234 31.700 -0.678 0.000 0.734 116 G N 2.720 111.557 108.800 0.062 0.000 2.245 116 G HA2 -0.347 3.611 3.960 -0.003 0.000 0.264 116 G HA3 -0.347 3.611 3.960 -0.003 0.000 0.264 116 G C 1.016 175.985 174.900 0.114 0.000 0.985 116 G CA 0.554 45.693 45.100 0.065 0.000 0.625 116 G HN 0.724 nan 8.290 nan 0.000 0.536 117 H N -0.728 118.392 119.070 0.083 0.000 2.502 117 H HA -0.013 4.541 4.556 -0.004 0.000 0.283 117 H C 2.460 177.814 175.328 0.042 0.000 1.015 117 H CA 0.753 56.844 56.048 0.071 0.000 1.298 117 H CB -0.091 29.790 29.762 0.198 0.000 1.411 117 H HN 0.816 nan 8.280 nan 0.000 0.556 118 W N 1.437 122.860 121.300 0.205 0.000 2.350 118 W HA -0.094 4.560 4.660 -0.010 0.000 0.289 118 W C 1.715 178.260 176.519 0.044 0.000 1.215 118 W CA 0.869 58.305 57.345 0.151 0.000 1.236 118 W CB -0.682 28.832 29.460 0.089 0.000 1.130 118 W HN 0.045 nan 8.180 nan 0.000 0.541 119 A N 0.706 123.073 122.820 -0.756 0.000 2.119 119 A HA 0.010 4.328 4.320 -0.003 0.000 0.217 119 A C 2.103 179.502 177.584 -0.308 0.000 1.153 119 A CA 1.576 53.150 52.037 -0.772 0.000 0.692 119 A CB -0.453 17.920 19.000 -1.045 0.000 0.799 119 A HN 0.435 nan 8.150 nan 0.000 0.458 120 M N -2.148 117.325 119.600 -0.212 0.000 2.329 120 M HA 0.339 4.817 4.480 -0.003 0.000 0.281 120 M C -0.196 176.015 176.300 -0.148 0.000 1.088 120 M CA 0.319 55.521 55.300 -0.164 0.000 1.108 120 M CB 0.612 33.097 32.600 -0.192 0.000 1.657 120 M HN 0.209 nan 8.290 nan 0.000 0.579 121 M N 1.635 121.154 119.600 -0.136 0.000 2.131 121 M HA 0.383 4.861 4.480 -0.003 0.000 0.345 121 M C -0.688 175.635 176.300 0.038 0.000 1.060 121 M CA -0.030 55.095 55.300 -0.291 0.000 1.011 121 M CB 0.920 33.154 32.600 -0.609 0.000 1.328 121 M HN -0.097 nan 8.290 nan 0.000 0.396 122 K N 1.300 121.794 120.400 0.156 0.000 2.551 122 K HA 0.836 5.154 4.320 -0.003 0.000 0.269 122 K C -1.401 175.173 176.600 -0.044 0.000 0.949 122 K CA -0.474 55.933 56.287 0.200 0.000 0.849 122 K CB 3.103 35.704 32.500 0.168 0.000 1.411 122 K HN 0.735 nan 8.250 nan 0.000 0.432 123 G N 0.394 108.863 108.800 -0.551 0.000 2.682 123 G HA2 0.491 4.449 3.960 -0.003 0.000 0.290 123 G HA3 0.491 4.449 3.960 -0.003 0.000 0.290 123 G C -1.477 173.006 174.900 -0.695 0.000 1.425 123 G CA -0.352 44.248 45.100 -0.833 0.000 0.807 123 G HN 0.352 nan 8.290 nan 0.000 0.482 124 T N 0.417 114.835 114.554 -0.227 0.000 2.823 124 T HA 0.613 4.961 4.350 -0.003 0.000 0.279 124 T C -0.637 174.212 174.700 0.248 0.000 0.998 124 T CA -0.233 61.887 62.100 0.033 0.000 0.994 124 T CB 1.433 70.329 68.868 0.047 0.000 0.960 124 T HN 0.521 nan 8.240 nan 0.000 0.448 125 L N 3.890 125.283 121.223 0.283 0.000 2.365 125 L HA 0.798 5.136 4.340 -0.003 0.000 0.273 125 L C -1.028 175.961 176.870 0.197 0.000 1.000 125 L CA -0.609 54.375 54.840 0.239 0.000 0.819 125 L CB 1.203 43.395 42.059 0.222 0.000 1.284 125 L HN 0.651 nan 8.230 nan 0.000 0.418 126 K N 3.790 124.250 120.400 0.100 0.000 2.556 126 K HA 0.381 4.699 4.320 -0.003 0.000 0.274 126 K C -2.017 174.588 176.600 0.007 0.000 0.966 126 K CA -0.973 55.381 56.287 0.113 0.000 0.865 126 K CB 2.088 34.658 32.500 0.117 0.000 1.444 126 K HN 0.517 nan 8.250 nan 0.000 0.433 127 L N 0.964 122.198 121.223 0.019 0.000 2.290 127 L HA 0.621 4.959 4.340 -0.003 0.000 0.284 127 L C -0.296 176.575 176.870 0.001 0.000 1.078 127 L CA 0.970 55.795 54.840 -0.024 0.000 0.815 127 L CB 1.061 43.119 42.059 -0.002 0.000 1.162 127 L HN 0.910 nan 8.230 nan 0.000 0.435 128 G N 2.520 111.312 108.800 -0.013 0.000 2.717 128 G HA2 0.578 4.536 3.960 -0.003 0.000 0.300 128 G HA3 0.578 4.536 3.960 -0.003 0.000 0.300 128 G C -1.597 173.304 174.900 0.001 0.000 1.424 128 G CA -0.367 44.735 45.100 0.003 0.000 1.033 128 G HN 0.670 nan 8.290 nan 0.000 0.577 129 S N 0.000 115.704 115.700 0.007 0.000 2.498 129 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 129 S CA 0.000 58.205 58.200 0.009 0.000 1.107 129 S CB 0.000 63.204 63.200 0.007 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517