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 1sql_1_E DATA FIRST_RESID 1 DATA SEQUENCE GDKLILKGLK FYGFHGAIAE ERTLGQMFLV DIDAWVSLKK AGESDNLEDT DATA SEQUENCE ISYVDIFSLA KEIVEGSPRN LLETVAELIA SKTLEKFHQI NAVRVKLSKP DATA SEQUENCE NVALIKSTID YLGVDIFRQR 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.980 174.900 0.133 0.000 0.946 1 G CA 0.000 45.242 45.100 0.237 0.000 0.502 2 D N 2.118 122.559 120.400 0.069 0.000 2.360 2 D HA 0.535 5.174 4.640 -0.003 0.000 0.242 2 D C 0.166 176.384 176.300 -0.136 0.000 1.184 2 D CA 0.504 54.488 54.000 -0.028 0.000 0.930 2 D CB 1.062 41.855 40.800 -0.010 0.000 1.161 2 D HN 0.657 nan 8.370 nan 0.000 0.447 3 K N -0.576 119.705 120.400 -0.199 0.000 2.597 3 K HA 0.474 4.792 4.320 -0.003 0.000 0.282 3 K C -1.249 175.245 176.600 -0.177 0.000 0.975 3 K CA -0.853 55.261 56.287 -0.288 0.000 0.867 3 K CB 1.071 33.171 32.500 -0.666 0.000 1.465 3 K HN 0.175 nan 8.250 nan 0.000 0.417 4 L N 1.957 123.101 121.223 -0.132 0.000 2.307 4 L HA 0.469 4.807 4.340 -0.003 0.000 0.282 4 L C -0.687 176.136 176.870 -0.080 0.000 1.051 4 L CA -1.154 53.657 54.840 -0.049 0.000 0.804 4 L CB 0.828 42.890 42.059 0.006 0.000 1.197 4 L HN 0.473 nan 8.230 nan 0.000 0.431 5 I N 4.073 124.601 120.570 -0.069 0.000 2.406 5 I HA 0.363 4.531 4.170 -0.003 0.000 0.290 5 I C -0.723 175.343 176.117 -0.085 0.000 0.999 5 I CA -0.139 61.108 61.300 -0.088 0.000 1.124 5 I CB 1.786 39.724 38.000 -0.104 0.000 1.289 5 I HN 0.279 nan 8.210 nan 0.000 0.441 6 L N 6.604 127.800 121.223 -0.045 0.000 2.345 6 L HA 0.547 4.885 4.340 -0.003 0.000 0.274 6 L C -0.351 176.508 176.870 -0.020 0.000 0.999 6 L CA -0.438 54.389 54.840 -0.023 0.000 0.849 6 L CB 1.118 43.221 42.059 0.073 0.000 1.220 6 L HN 0.349 nan 8.230 nan 0.000 0.422 7 K N 1.991 122.361 120.400 -0.051 0.000 2.292 7 K HA 0.739 5.057 4.320 -0.003 0.000 0.257 7 K C 0.687 177.251 176.600 -0.060 0.000 0.940 7 K CA 0.101 56.357 56.287 -0.052 0.000 0.811 7 K CB 1.644 34.108 32.500 -0.061 0.000 1.120 7 K HN 0.581 nan 8.250 nan 0.000 0.428 8 G N 3.874 112.632 108.800 -0.069 0.000 2.246 8 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.273 8 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.273 8 G C -0.271 174.559 174.900 -0.117 0.000 1.055 8 G CA 0.290 45.336 45.100 -0.091 0.000 0.851 8 G HN 0.474 nan 8.290 nan 0.000 0.500 9 L N -0.312 120.832 121.223 -0.131 0.000 2.410 9 L HA 0.326 4.664 4.340 -0.003 0.000 0.273 9 L C 0.823 177.404 176.870 -0.481 0.000 1.152 9 L CA 0.352 55.024 54.840 -0.279 0.000 0.855 9 L CB 0.602 42.523 42.059 -0.229 0.000 1.129 9 L HN 0.108 nan 8.230 nan 0.000 0.463 10 K N 4.340 124.395 120.400 -0.575 0.000 2.358 10 K HA 0.612 4.930 4.320 -0.003 0.000 0.260 10 K C -1.379 174.916 176.600 -0.507 0.000 0.956 10 K CA -0.489 55.560 56.287 -0.397 0.000 0.834 10 K CB 1.716 34.123 32.500 -0.154 0.000 1.102 10 K HN 0.190 nan 8.250 nan 0.000 0.431 11 F N 1.231 121.269 119.950 0.146 0.000 2.576 11 F HA 0.270 4.801 4.527 0.005 0.000 0.313 11 F C -0.436 175.519 175.800 0.259 0.000 1.078 11 F CA -1.192 56.908 58.000 0.167 0.000 0.921 11 F CB 0.956 40.008 39.000 0.087 0.000 1.232 11 F HN 0.366 nan 8.300 nan 0.000 0.459 12 Y N 1.286 121.791 120.300 0.342 0.000 2.327 12 Y HA 0.670 5.217 4.550 -0.005 0.000 0.336 12 Y C 0.156 176.199 175.900 0.238 0.000 1.035 12 Y CA -0.280 57.960 58.100 0.232 0.000 1.165 12 Y CB 0.917 39.441 38.460 0.107 0.000 1.181 12 Y HN 0.687 nan 8.280 nan 0.000 0.494 13 G N 3.229 112.121 108.800 0.153 0.000 3.105 13 G HA2 0.436 4.394 3.960 -0.003 0.000 0.277 13 G HA3 0.436 4.394 3.960 -0.003 0.000 0.277 13 G C -1.519 173.247 174.900 -0.223 0.000 1.375 13 G CA -0.757 44.387 45.100 0.072 0.000 0.962 13 G HN 0.461 nan 8.290 nan 0.000 0.541 14 F N 0.555 120.333 119.950 -0.286 0.000 2.810 14 F HA 0.340 4.867 4.527 0.000 0.000 0.353 14 F C 0.482 176.147 175.800 -0.225 0.000 1.227 14 F CA -0.642 57.263 58.000 -0.158 0.000 1.210 14 F CB 0.310 39.244 39.000 -0.110 0.000 1.039 14 F HN 0.183 nan 8.300 nan 0.000 0.509 15 H N 0.330 119.551 119.070 0.252 0.000 2.505 15 H HA 0.792 5.346 4.556 -0.004 0.000 0.351 15 H C 0.607 176.077 175.328 0.236 0.000 1.151 15 H CA -0.161 55.992 56.048 0.175 0.000 1.339 15 H CB 1.591 31.349 29.762 -0.006 0.000 1.483 15 H HN 0.362 nan 8.280 nan 0.000 0.558 16 G N -1.012 107.946 108.800 0.264 0.000 2.368 16 G HA2 0.288 4.246 3.960 -0.003 0.000 0.303 16 G HA3 0.288 4.246 3.960 -0.003 0.000 0.303 16 G C 0.092 175.065 174.900 0.120 0.000 1.590 16 G CA -0.133 45.073 45.100 0.176 0.000 0.938 16 G HN 0.633 nan 8.290 nan 0.000 0.675 17 A N 0.107 122.981 122.820 0.090 0.000 2.016 17 A HA 0.452 4.771 4.320 -0.003 0.000 0.217 17 A C 1.245 178.863 177.584 0.056 0.000 1.162 17 A CA 0.755 52.832 52.037 0.067 0.000 0.662 17 A CB -0.278 18.755 19.000 0.054 0.000 0.812 17 A HN 0.731 nan 8.150 nan 0.000 0.450 18 I N -0.165 120.437 120.570 0.054 0.000 2.441 18 I HA 0.238 4.406 4.170 -0.003 0.000 0.287 18 I C 1.683 177.833 176.117 0.054 0.000 1.049 18 I CA -0.228 61.099 61.300 0.045 0.000 1.381 18 I CB 1.383 39.404 38.000 0.036 0.000 1.409 18 I HN 0.235 nan 8.210 nan 0.000 0.523 19 A N 5.035 127.884 122.820 0.048 0.000 1.903 19 A HA -0.235 4.084 4.320 -0.003 0.000 0.219 19 A C 2.025 179.647 177.584 0.064 0.000 1.191 19 A CA 1.870 53.939 52.037 0.053 0.000 0.638 19 A CB -0.510 18.515 19.000 0.041 0.000 0.823 19 A HN 0.821 nan 8.150 nan 0.000 0.451 20 E N -0.120 120.113 120.200 0.055 0.000 2.204 20 E HA -0.146 4.202 4.350 -0.003 0.000 0.195 20 E C 1.893 178.538 176.600 0.075 0.000 0.990 20 E CA 1.311 57.748 56.400 0.062 0.000 0.821 20 E CB -0.219 29.508 29.700 0.046 0.000 0.750 20 E HN 0.779 nan 8.360 nan 0.000 0.477 21 E N 0.105 120.344 120.200 0.065 0.000 2.110 21 E HA -0.149 4.200 4.350 -0.003 0.000 0.193 21 E C 2.036 178.703 176.600 0.112 0.000 0.988 21 E CA 0.666 57.100 56.400 0.057 0.000 0.804 21 E CB -0.039 29.691 29.700 0.050 0.000 0.745 21 E HN 0.099 nan 8.360 nan 0.000 0.458 22 R N 0.020 120.607 120.500 0.144 0.000 2.189 22 R HA -0.077 4.261 4.340 -0.003 0.000 0.223 22 R C 2.228 178.722 176.300 0.324 0.000 1.092 22 R CA 1.653 57.878 56.100 0.208 0.000 0.989 22 R CB 0.060 30.440 30.300 0.134 0.000 0.876 22 R HN 0.233 nan 8.270 nan 0.000 0.457 23 T N -2.925 111.784 114.554 0.258 0.000 3.022 23 T HA 0.051 4.399 4.350 -0.003 0.000 0.250 23 T C 1.430 176.362 174.700 0.387 0.000 1.060 23 T CA -0.032 62.224 62.100 0.261 0.000 1.013 23 T CB 0.286 69.232 68.868 0.130 0.000 0.982 23 T HN 0.068 nan 8.240 nan 0.000 0.508 24 L N 1.367 122.775 121.223 0.308 0.000 2.388 24 L HA 0.605 4.943 4.340 -0.003 0.000 0.209 24 L C 1.185 178.103 176.870 0.080 0.000 1.061 24 L CA 1.511 56.488 54.840 0.228 0.000 0.834 24 L CB -0.359 41.764 42.059 0.107 0.000 1.029 24 L HN 0.641 nan 8.230 nan 0.000 0.473 25 G N 0.200 108.886 108.800 -0.190 0.000 2.855 25 G HA2 -0.102 3.856 3.960 -0.003 0.000 0.352 25 G HA3 -0.102 3.856 3.960 -0.003 0.000 0.352 25 G C -0.793 173.673 174.900 -0.724 0.000 1.415 25 G CA 0.105 44.699 45.100 -0.842 0.000 0.871 25 G HN 0.785 nan 8.290 nan 0.000 0.543 26 Q N -2.315 116.707 119.800 -1.297 0.000 2.907 26 Q HA 0.614 4.952 4.340 -0.003 0.000 0.310 26 Q C -0.847 174.420 176.000 -1.222 0.000 0.861 26 Q CA -1.276 53.831 55.803 -1.160 0.000 0.769 26 Q CB 0.461 28.782 28.738 -0.696 0.000 1.465 26 Q HN 0.710 nan 8.270 nan 0.000 0.449 27 M N 1.116 120.282 119.600 -0.723 0.000 2.235 27 M HA 0.496 4.975 4.480 -0.003 0.000 0.351 27 M C -1.161 174.819 176.300 -0.534 0.000 1.178 27 M CA 0.147 55.226 55.300 -0.369 0.000 1.143 27 M CB -0.159 32.352 32.600 -0.148 0.000 1.530 27 M HN 0.572 nan 8.290 nan 0.000 0.461 28 F N 2.368 122.269 119.950 -0.083 0.000 2.563 28 F HA 0.572 5.098 4.527 -0.002 0.000 0.316 28 F C -0.451 175.305 175.800 -0.073 0.000 1.076 28 F CA -1.000 56.973 58.000 -0.046 0.000 0.921 28 F CB 1.463 40.480 39.000 0.029 0.000 1.209 28 F HN 0.321 nan 8.300 nan 0.000 0.462 29 L N 3.440 124.695 121.223 0.053 0.000 2.296 29 L HA 0.817 5.155 4.340 -0.003 0.000 0.286 29 L C -1.190 175.649 176.870 -0.051 0.000 1.023 29 L CA -0.568 54.230 54.840 -0.071 0.000 0.812 29 L CB 1.420 43.367 42.059 -0.186 0.000 1.223 29 L HN 0.383 nan 8.230 nan 0.000 0.421 30 V N 3.697 123.575 119.914 -0.061 0.000 2.487 30 V HA 0.583 4.702 4.120 -0.003 0.000 0.298 30 V C -1.053 175.028 176.094 -0.021 0.000 1.028 30 V CA -0.719 61.576 62.300 -0.008 0.000 0.860 30 V CB 1.733 33.608 31.823 0.086 0.000 0.991 30 V HN 0.642 nan 8.190 nan 0.000 0.427 31 D N 4.212 124.607 120.400 -0.008 0.000 2.505 31 D HA 0.698 5.336 4.640 -0.003 0.000 0.249 31 D C -0.731 175.592 176.300 0.038 0.000 1.082 31 D CA -0.095 53.905 54.000 -0.000 0.000 0.839 31 D CB 2.603 43.394 40.800 -0.016 0.000 1.317 31 D HN 0.386 nan 8.370 nan 0.000 0.497 32 I N 1.465 122.060 120.570 0.042 0.000 2.534 32 I HA 0.209 4.378 4.170 -0.003 0.000 0.288 32 I C -1.068 175.065 176.117 0.025 0.000 1.077 32 I CA -0.851 60.486 61.300 0.063 0.000 1.051 32 I CB 2.211 40.262 38.000 0.084 0.000 1.234 32 I HN 0.008 nan 8.210 nan 0.000 0.425 33 D N 5.880 126.299 120.400 0.032 0.000 2.440 33 D HA 0.522 5.160 4.640 -0.003 0.000 0.239 33 D C -0.309 175.970 176.300 -0.034 0.000 1.084 33 D CA -0.133 53.803 54.000 -0.108 0.000 0.843 33 D CB 2.121 42.772 40.800 -0.249 0.000 1.097 33 D HN 0.546 nan 8.370 nan 0.000 0.531 34 A N 3.046 125.827 122.820 -0.066 0.000 2.249 34 A HA 0.307 4.625 4.320 -0.003 0.000 0.314 34 A C -0.432 177.156 177.584 0.005 0.000 1.290 34 A CA -0.802 51.265 52.037 0.050 0.000 0.893 34 A CB 0.530 19.548 19.000 0.029 0.000 1.165 34 A HN 0.512 nan 8.150 nan 0.000 0.530 35 W N 3.386 124.723 121.300 0.062 0.000 2.546 35 W HA 0.425 5.084 4.660 -0.001 0.000 0.323 35 W C -0.456 176.082 176.519 0.031 0.000 1.272 35 W CA 0.323 57.706 57.345 0.064 0.000 1.404 35 W CB 1.299 30.822 29.460 0.105 0.000 1.411 35 W HN 0.497 nan 8.180 nan 0.000 0.480 36 V N 4.202 124.203 119.914 0.146 0.000 2.891 36 V HA 0.244 4.362 4.120 -0.003 0.000 0.304 36 V C -0.347 175.779 176.094 0.053 0.000 1.171 36 V CA -0.527 61.824 62.300 0.085 0.000 0.943 36 V CB 2.185 34.018 31.823 0.016 0.000 1.037 36 V HN 0.342 nan 8.190 nan 0.000 0.427 37 S N 5.052 120.784 115.700 0.053 0.000 2.533 37 S HA 0.395 4.864 4.470 -0.003 0.000 0.282 37 S C 0.541 175.145 174.600 0.007 0.000 1.304 37 S CA -0.099 58.124 58.200 0.038 0.000 1.063 37 S CB 0.328 63.550 63.200 0.038 0.000 0.881 37 S HN 0.688 nan 8.310 nan 0.000 0.493 38 L N 4.549 125.773 121.223 0.002 0.000 2.858 38 L HA 0.285 4.623 4.340 -0.003 0.000 0.251 38 L C 2.085 178.950 176.870 -0.008 0.000 1.149 38 L CA -0.109 54.723 54.840 -0.013 0.000 0.955 38 L CB -0.134 41.913 42.059 -0.020 0.000 1.289 38 L HN 0.637 nan 8.230 nan 0.000 0.542 39 K N 1.525 121.925 120.400 0.001 0.000 2.026 39 K HA -0.228 4.091 4.320 -0.003 0.000 0.208 39 K C 2.129 178.728 176.600 -0.002 0.000 1.048 39 K CA 1.545 57.833 56.287 0.002 0.000 0.929 39 K CB 0.137 32.642 32.500 0.008 0.000 0.713 39 K HN 0.103 nan 8.250 nan 0.000 0.439 40 K N 0.202 120.601 120.400 -0.001 0.000 2.001 40 K HA -0.212 4.106 4.320 -0.003 0.000 0.214 40 K C 1.974 178.569 176.600 -0.009 0.000 1.050 40 K CA 1.757 58.042 56.287 -0.003 0.000 0.934 40 K CB -0.338 32.160 32.500 -0.002 0.000 0.718 40 K HN 0.240 nan 8.250 nan 0.000 0.443 41 A N 0.542 123.352 122.820 -0.016 0.000 1.972 41 A HA -0.062 4.256 4.320 -0.003 0.000 0.219 41 A C 2.331 179.903 177.584 -0.020 0.000 1.169 41 A CA 1.823 53.846 52.037 -0.024 0.000 0.635 41 A CB -1.036 17.941 19.000 -0.038 0.000 0.810 41 A HN 0.615 nan 8.150 nan 0.000 0.446 42 G N -0.848 107.943 108.800 -0.016 0.000 2.471 42 G HA2 -0.112 3.846 3.960 -0.003 0.000 0.219 42 G HA3 -0.112 3.846 3.960 -0.003 0.000 0.219 42 G C 1.360 176.255 174.900 -0.008 0.000 1.125 42 G CA 0.985 46.078 45.100 -0.012 0.000 0.775 42 G HN 0.668 nan 8.290 nan 0.000 0.548 43 E N -0.112 120.083 120.200 -0.007 0.000 2.340 43 E HA 0.017 4.365 4.350 -0.003 0.000 0.198 43 E C 2.642 179.239 176.600 -0.005 0.000 0.961 43 E CA 0.656 57.053 56.400 -0.005 0.000 0.905 43 E CB 0.358 30.057 29.700 -0.002 0.000 0.884 43 E HN 0.511 nan 8.360 nan 0.000 0.491 44 S N 0.306 116.001 115.700 -0.007 0.000 2.456 44 S HA -0.053 4.415 4.470 -0.003 0.000 0.224 44 S C 0.871 175.465 174.600 -0.010 0.000 1.035 44 S CA 0.718 58.913 58.200 -0.007 0.000 0.940 44 S CB 0.287 63.483 63.200 -0.007 0.000 0.799 44 S HN 0.141 nan 8.310 nan 0.000 0.508 45 D N 0.916 121.307 120.400 -0.015 0.000 2.981 45 D HA -0.158 4.480 4.640 -0.003 0.000 0.223 45 D C -0.860 175.427 176.300 -0.022 0.000 1.151 45 D CA 0.692 54.681 54.000 -0.019 0.000 0.827 45 D CB -2.270 38.521 40.800 -0.014 0.000 1.101 45 D HN 0.746 nan 8.370 nan 0.000 0.426 46 N N -0.123 118.564 118.700 -0.022 0.000 2.361 46 N HA 0.273 5.011 4.740 -0.003 0.000 0.302 46 N C 1.109 176.600 175.510 -0.032 0.000 1.074 46 N CA -1.045 51.992 53.050 -0.022 0.000 0.850 46 N CB 1.201 39.680 38.487 -0.013 0.000 1.228 46 N HN -0.148 nan 8.380 nan 0.000 0.491 47 L N 1.935 123.136 121.223 -0.036 0.000 2.127 47 L HA -0.180 4.158 4.340 -0.003 0.000 0.211 47 L C 2.194 179.042 176.870 -0.037 0.000 1.089 47 L CA 1.821 56.631 54.840 -0.049 0.000 0.757 47 L CB -1.151 40.880 42.059 -0.047 0.000 0.899 47 L HN 0.764 nan 8.230 nan 0.000 0.434 48 E N -0.762 119.428 120.200 -0.017 0.000 2.265 48 E HA -0.210 4.138 4.350 -0.003 0.000 0.196 48 E C 0.777 177.373 176.600 -0.006 0.000 0.996 48 E CA 1.222 57.620 56.400 -0.002 0.000 0.832 48 E CB -0.202 29.504 29.700 0.009 0.000 0.756 48 E HN 0.372 nan 8.360 nan 0.000 0.491 49 D N 0.293 120.682 120.400 -0.019 0.000 2.328 49 D HA 0.071 4.709 4.640 -0.003 0.000 0.226 49 D C 0.121 176.397 176.300 -0.041 0.000 1.066 49 D CA 0.531 54.518 54.000 -0.022 0.000 0.861 49 D CB 0.809 41.598 40.800 -0.018 0.000 0.912 49 D HN 0.141 nan 8.370 nan 0.000 0.521 50 T N -0.408 114.110 114.554 -0.060 0.000 2.681 50 T HA 0.501 4.850 4.350 -0.003 0.000 0.296 50 T C -1.584 173.045 174.700 -0.117 0.000 1.157 50 T CA -0.824 61.222 62.100 -0.091 0.000 1.025 50 T CB 1.322 70.126 68.868 -0.107 0.000 1.441 50 T HN -0.056 nan 8.240 nan 0.000 0.504 51 I N 0.642 121.106 120.570 -0.176 0.000 2.603 51 I HA 0.659 4.828 4.170 -0.003 0.000 0.300 51 I C 0.047 175.985 176.117 -0.298 0.000 1.017 51 I CA -0.753 60.399 61.300 -0.248 0.000 1.098 51 I CB 1.376 39.116 38.000 -0.433 0.000 1.279 51 I HN 0.626 nan 8.210 nan 0.000 0.437 52 S N 4.070 119.606 115.700 -0.273 0.000 2.510 52 S HA 0.210 4.678 4.470 -0.003 0.000 0.279 52 S C 0.858 175.317 174.600 -0.234 0.000 1.284 52 S CA -0.382 57.641 58.200 -0.295 0.000 1.059 52 S CB -0.085 63.022 63.200 -0.155 0.000 0.901 52 S HN 0.602 nan 8.310 nan 0.000 0.491 53 Y N 3.208 123.450 120.300 -0.096 0.000 2.509 53 Y HA 0.072 4.623 4.550 0.002 0.000 0.293 53 Y C 1.661 177.581 175.900 0.034 0.000 1.133 53 Y CA 0.187 58.250 58.100 -0.062 0.000 1.283 53 Y CB -0.532 37.900 38.460 -0.045 0.000 1.001 53 Y HN 0.429 nan 8.280 nan 0.000 0.555 54 V N 1.048 121.166 119.914 0.339 0.000 2.626 54 V HA -0.219 3.899 4.120 -0.003 0.000 0.252 54 V C 1.690 177.954 176.094 0.282 0.000 1.067 54 V CA 1.944 64.424 62.300 0.302 0.000 1.081 54 V CB -0.457 31.477 31.823 0.185 0.000 0.686 54 V HN 0.418 nan 8.190 nan 0.000 0.468 55 D N 0.201 120.709 120.400 0.181 0.000 2.149 55 D HA -0.034 4.604 4.640 -0.003 0.000 0.201 55 D C 2.095 178.581 176.300 0.310 0.000 0.972 55 D CA 1.147 55.294 54.000 0.245 0.000 0.835 55 D CB -0.016 40.945 40.800 0.270 0.000 0.966 55 D HN 0.390 nan 8.370 nan 0.000 0.476 56 I N 0.210 120.891 120.570 0.184 0.000 2.315 56 I HA -0.211 3.958 4.170 -0.003 0.000 0.248 56 I C 2.258 178.521 176.117 0.244 0.000 1.117 56 I CA 0.502 61.931 61.300 0.215 0.000 1.404 56 I CB -0.242 37.810 38.000 0.087 0.000 1.071 56 I HN -0.108 nan 8.210 nan 0.000 0.419 57 F N 1.958 122.000 119.950 0.152 0.000 2.095 57 F HA -0.247 4.277 4.527 -0.005 0.000 0.298 57 F C 2.650 178.535 175.800 0.142 0.000 1.104 57 F CA 1.926 60.033 58.000 0.180 0.000 1.232 57 F CB -0.324 38.783 39.000 0.178 0.000 0.987 57 F HN -0.078 nan 8.300 nan 0.000 0.475 58 S N 0.803 116.595 115.700 0.154 0.000 2.368 58 S HA -0.175 4.293 4.470 -0.003 0.000 0.225 58 S C 1.860 176.394 174.600 -0.110 0.000 1.030 58 S CA 1.278 59.475 58.200 -0.005 0.000 0.999 58 S CB -0.750 62.534 63.200 0.139 0.000 0.844 58 S HN 0.417 nan 8.310 nan 0.000 0.459 59 L N 2.130 123.351 121.223 -0.002 0.000 2.017 59 L HA 0.000 4.338 4.340 -0.003 0.000 0.208 59 L C 2.358 179.156 176.870 -0.120 0.000 1.073 59 L CA 1.954 56.780 54.840 -0.023 0.000 0.745 59 L CB -1.229 40.881 42.059 0.085 0.000 0.894 59 L HN 0.237 nan 8.230 nan 0.000 0.432 60 A N -0.434 122.305 122.820 -0.136 0.000 1.877 60 A HA -0.269 4.049 4.320 -0.003 0.000 0.216 60 A C 2.458 179.757 177.584 -0.474 0.000 1.186 60 A CA 1.989 53.920 52.037 -0.178 0.000 0.620 60 A CB -0.691 18.294 19.000 -0.025 0.000 0.822 60 A HN 0.534 nan 8.150 nan 0.000 0.443 61 K N -0.252 119.605 120.400 -0.905 0.000 2.044 61 K HA -0.243 4.075 4.320 -0.003 0.000 0.210 61 K C 2.060 178.229 176.600 -0.719 0.000 1.049 61 K CA 1.914 57.281 56.287 -1.533 0.000 0.927 61 K CB -0.243 31.416 32.500 -1.402 0.000 0.713 61 K HN 0.598 nan 8.250 nan 0.000 0.443 62 E N 0.272 120.223 120.200 -0.415 0.000 2.110 62 E HA -0.184 4.164 4.350 -0.003 0.000 0.193 62 E C 2.028 178.524 176.600 -0.173 0.000 0.988 62 E CA 1.331 57.595 56.400 -0.226 0.000 0.804 62 E CB -0.031 29.583 29.700 -0.145 0.000 0.745 62 E HN 0.393 nan 8.360 nan 0.000 0.458 63 I N 0.026 120.487 120.570 -0.182 0.000 2.193 63 I HA -0.241 3.927 4.170 -0.003 0.000 0.240 63 I C 2.331 178.392 176.117 -0.093 0.000 1.084 63 I CA 0.637 61.864 61.300 -0.120 0.000 1.365 63 I CB -0.158 37.771 38.000 -0.118 0.000 1.064 63 I HN 0.017 nan 8.210 nan 0.000 0.410 64 V N 0.716 120.536 119.914 -0.156 0.000 2.392 64 V HA -0.268 3.851 4.120 -0.003 0.000 0.249 64 V C 1.945 178.063 176.094 0.041 0.000 1.059 64 V CA 1.849 64.104 62.300 -0.074 0.000 1.051 64 V CB -0.752 31.032 31.823 -0.065 0.000 0.658 64 V HN 0.465 nan 8.190 nan 0.000 0.455 65 E N 0.008 120.176 120.200 -0.053 0.000 2.489 65 E HA 0.163 4.511 4.350 -0.003 0.000 0.193 65 E C 1.440 178.061 176.600 0.036 0.000 1.057 65 E CA 0.296 56.718 56.400 0.037 0.000 0.866 65 E CB 0.119 29.819 29.700 -0.001 0.000 0.916 65 E HN 0.660 nan 8.360 nan 0.000 0.500 66 G N 0.965 109.777 108.800 0.019 0.000 2.485 66 G HA2 0.046 4.004 3.960 -0.003 0.000 0.260 66 G HA3 0.046 4.004 3.960 -0.003 0.000 0.260 66 G C 0.037 174.951 174.900 0.024 0.000 1.459 66 G CA -0.617 44.490 45.100 0.012 0.000 1.060 66 G HN 0.056 nan 8.290 nan 0.000 0.546 67 S N 2.025 117.738 115.700 0.022 0.000 2.558 67 S HA 0.183 4.651 4.470 -0.003 0.000 0.293 67 S C -2.004 172.639 174.600 0.071 0.000 1.292 67 S CA -0.413 57.795 58.200 0.015 0.000 1.063 67 S CB 0.772 63.980 63.200 0.012 0.000 0.831 67 S HN 0.454 nan 8.310 nan 0.000 0.499 68 P HA 0.197 nan 4.420 nan 0.000 0.271 68 P C -0.592 176.825 177.300 0.194 0.000 1.220 68 P CA -0.227 62.894 63.100 0.036 0.000 0.768 68 P CB 0.510 32.224 31.700 0.024 0.000 0.848 69 R N 2.681 123.450 120.500 0.448 0.000 2.803 69 R HA 0.316 4.654 4.340 -0.003 0.000 0.276 69 R C 1.332 177.753 176.300 0.200 0.000 0.978 69 R CA -0.863 55.378 56.100 0.235 0.000 0.939 69 R CB 0.911 31.267 30.300 0.092 0.000 1.179 69 R HN 0.459 nan 8.270 nan 0.000 0.472 70 N N 0.657 119.424 118.700 0.113 0.000 2.216 70 N HA -0.004 4.734 4.740 -0.003 0.000 0.183 70 N C 0.144 175.713 175.510 0.099 0.000 1.017 70 N CA 0.964 54.076 53.050 0.102 0.000 0.861 70 N CB 0.299 38.826 38.487 0.068 0.000 0.986 70 N HN 0.259 nan 8.380 nan 0.000 0.428 71 L N 0.858 122.117 121.223 0.061 0.000 2.330 71 L HA 0.302 4.640 4.340 -0.003 0.000 0.271 71 L C 1.509 178.382 176.870 0.006 0.000 1.013 71 L CA -0.542 54.325 54.840 0.045 0.000 0.816 71 L CB 1.950 44.026 42.059 0.028 0.000 1.287 71 L HN -0.074 nan 8.230 nan 0.000 0.435 72 L N 0.395 121.639 121.223 0.034 0.000 2.093 72 L HA -0.148 4.190 4.340 -0.003 0.000 0.208 72 L C 2.061 178.915 176.870 -0.027 0.000 1.085 72 L CA 1.136 55.983 54.840 0.010 0.000 0.755 72 L CB -0.226 41.882 42.059 0.081 0.000 0.904 72 L HN 0.742 nan 8.230 nan 0.000 0.435 73 E N 0.028 120.228 120.200 -0.001 0.000 2.070 73 E HA -0.206 4.142 4.350 -0.003 0.000 0.197 73 E C 2.114 178.696 176.600 -0.030 0.000 1.004 73 E CA 2.081 58.479 56.400 -0.004 0.000 0.805 73 E CB -0.443 29.263 29.700 0.009 0.000 0.744 73 E HN 0.367 nan 8.360 nan 0.000 0.451 74 T N 0.054 114.580 114.554 -0.047 0.000 2.746 74 T HA -0.120 4.228 4.350 -0.003 0.000 0.267 74 T C 2.001 176.634 174.700 -0.112 0.000 1.039 74 T CA 1.298 63.360 62.100 -0.064 0.000 1.142 74 T CB -0.295 68.540 68.868 -0.056 0.000 0.866 74 T HN -0.023 nan 8.240 nan 0.000 0.444 75 V N 1.788 121.588 119.914 -0.190 0.000 2.307 75 V HA -0.137 3.981 4.120 -0.003 0.000 0.245 75 V C 2.936 178.941 176.094 -0.148 0.000 1.045 75 V CA 1.660 63.799 62.300 -0.268 0.000 1.024 75 V CB -1.313 30.219 31.823 -0.486 0.000 0.651 75 V HN 0.520 nan 8.190 nan 0.000 0.449 76 A N 0.008 122.771 122.820 -0.095 0.000 1.877 76 A HA -0.280 4.038 4.320 -0.003 0.000 0.216 76 A C 2.197 179.764 177.584 -0.028 0.000 1.186 76 A CA 2.157 54.171 52.037 -0.038 0.000 0.620 76 A CB -0.598 18.400 19.000 -0.004 0.000 0.822 76 A HN 0.549 nan 8.150 nan 0.000 0.443 77 E N -0.682 119.498 120.200 -0.033 0.000 2.118 77 E HA -0.166 4.182 4.350 -0.003 0.000 0.195 77 E C 1.723 178.302 176.600 -0.035 0.000 0.992 77 E CA 0.982 57.366 56.400 -0.027 0.000 0.804 77 E CB -0.262 29.422 29.700 -0.026 0.000 0.741 77 E HN 0.393 nan 8.360 nan 0.000 0.458 78 L N 0.177 121.369 121.223 -0.052 0.000 2.027 78 L HA -0.045 4.293 4.340 -0.003 0.000 0.206 78 L C 2.099 178.944 176.870 -0.042 0.000 1.074 78 L CA 1.430 56.238 54.840 -0.053 0.000 0.745 78 L CB -0.500 41.514 42.059 -0.075 0.000 0.898 78 L HN 0.269 nan 8.230 nan 0.000 0.433 79 I N -1.026 119.520 120.570 -0.040 0.000 2.163 79 I HA -0.348 3.820 4.170 -0.003 0.000 0.243 79 I C 2.559 178.683 176.117 0.011 0.000 1.085 79 I CA 1.254 62.545 61.300 -0.015 0.000 1.347 79 I CB -0.665 37.331 38.000 -0.005 0.000 1.044 79 I HN 0.278 nan 8.210 nan 0.000 0.408 80 A N 1.097 123.921 122.820 0.007 0.000 1.841 80 A HA -0.273 4.046 4.320 -0.003 0.000 0.216 80 A C 2.545 180.129 177.584 -0.000 0.000 1.199 80 A CA 2.762 54.804 52.037 0.009 0.000 0.621 80 A CB -1.173 17.822 19.000 -0.009 0.000 0.835 80 A HN 0.531 nan 8.150 nan 0.000 0.445 81 S N -0.393 115.296 115.700 -0.017 0.000 2.370 81 S HA -0.224 4.244 4.470 -0.003 0.000 0.226 81 S C 1.894 176.481 174.600 -0.021 0.000 1.033 81 S CA 1.836 60.023 58.200 -0.022 0.000 1.011 81 S CB -0.351 62.831 63.200 -0.029 0.000 0.852 81 S HN 0.377 nan 8.310 nan 0.000 0.457 82 K N 1.219 121.605 120.400 -0.024 0.000 2.097 82 K HA 0.068 4.387 4.320 -0.003 0.000 0.206 82 K C 2.349 178.929 176.600 -0.033 0.000 1.049 82 K CA 1.818 58.081 56.287 -0.039 0.000 0.933 82 K CB -1.179 31.296 32.500 -0.041 0.000 0.717 82 K HN 0.530 nan 8.250 nan 0.000 0.442 83 T N 0.997 115.571 114.554 0.035 0.000 2.737 83 T HA -0.054 4.294 4.350 -0.003 0.000 0.265 83 T C 1.730 176.512 174.700 0.137 0.000 1.038 83 T CA 1.194 63.378 62.100 0.140 0.000 1.144 83 T CB -0.197 68.782 68.868 0.185 0.000 0.866 83 T HN 0.076 nan 8.240 nan 0.000 0.434 84 L N 0.782 122.051 121.223 0.078 0.000 2.083 84 L HA -0.097 4.241 4.340 -0.003 0.000 0.209 84 L C 2.802 179.691 176.870 0.032 0.000 1.083 84 L CA 1.447 56.328 54.840 0.067 0.000 0.752 84 L CB -0.500 41.573 42.059 0.023 0.000 0.899 84 L HN 0.366 nan 8.230 nan 0.000 0.433 85 E N 0.607 120.795 120.200 -0.020 0.000 2.072 85 E HA -0.282 4.066 4.350 -0.003 0.000 0.191 85 E C 2.130 178.657 176.600 -0.121 0.000 0.985 85 E CA 1.248 57.616 56.400 -0.053 0.000 0.801 85 E CB 0.173 29.834 29.700 -0.065 0.000 0.750 85 E HN 0.140 nan 8.360 nan 0.000 0.452 86 K N -0.318 119.928 120.400 -0.255 0.000 2.155 86 K HA -0.035 4.283 4.320 -0.003 0.000 0.203 86 K C -0.324 175.843 176.600 -0.723 0.000 1.052 86 K CA 0.810 56.740 56.287 -0.595 0.000 0.948 86 K CB 0.066 31.993 32.500 -0.956 0.000 0.728 86 K HN 0.013 nan 8.250 nan 0.000 0.448 87 F N 1.345 121.340 119.950 0.075 0.000 2.513 87 F HA 0.229 4.755 4.527 -0.002 0.000 0.358 87 F C 0.840 176.681 175.800 0.068 0.000 1.118 87 F CA -1.094 56.953 58.000 0.077 0.000 1.037 87 F CB 0.935 39.947 39.000 0.020 0.000 1.276 87 F HN 0.093 nan 8.300 nan 0.000 0.446 88 H N 0.832 119.984 119.070 0.136 0.000 2.456 88 H HA -0.113 4.441 4.556 -0.002 0.000 0.296 88 H C 0.841 176.230 175.328 0.102 0.000 1.079 88 H CA 1.490 57.591 56.048 0.088 0.000 1.322 88 H CB -0.186 29.607 29.762 0.052 0.000 1.388 88 H HN 0.530 nan 8.280 nan 0.000 0.538 89 Q N 0.765 120.330 119.800 -0.391 0.000 2.291 89 Q HA 0.083 4.421 4.340 -0.003 0.000 0.205 89 Q C 0.603 176.582 176.000 -0.034 0.000 0.970 89 Q CA 0.386 56.044 55.803 -0.243 0.000 0.876 89 Q CB 0.141 28.725 28.738 -0.256 0.000 0.935 89 Q HN 0.405 nan 8.270 nan 0.000 0.455 90 I N 1.575 122.173 120.570 0.046 0.000 2.588 90 I HA -0.049 4.120 4.170 -0.003 0.000 0.283 90 I C 0.833 177.008 176.117 0.097 0.000 1.119 90 I CA 0.360 61.719 61.300 0.098 0.000 1.419 90 I CB 0.649 38.740 38.000 0.151 0.000 1.394 90 I HN 0.240 nan 8.210 nan 0.000 0.562 91 N N 3.750 122.525 118.700 0.126 0.000 2.407 91 N HA 0.262 5.000 4.740 -0.003 0.000 0.182 91 N C 0.164 175.695 175.510 0.035 0.000 1.079 91 N CA 0.275 53.377 53.050 0.087 0.000 0.882 91 N CB 1.288 39.838 38.487 0.105 0.000 1.106 91 N HN 0.731 nan 8.380 nan 0.000 0.461 92 A N 0.198 123.086 122.820 0.113 0.000 2.594 92 A HA 0.600 4.918 4.320 -0.003 0.000 0.296 92 A C -1.528 176.176 177.584 0.200 0.000 1.061 92 A CA -0.449 51.557 52.037 -0.052 0.000 0.689 92 A CB 1.321 20.124 19.000 -0.327 0.000 1.280 92 A HN -0.153 nan 8.150 nan 0.000 0.406 93 V N 2.148 122.068 119.914 0.011 0.000 2.638 93 V HA 0.646 4.764 4.120 -0.003 0.000 0.306 93 V C -0.279 175.936 176.094 0.203 0.000 1.052 93 V CA -0.775 61.637 62.300 0.187 0.000 0.885 93 V CB 1.802 33.685 31.823 0.099 0.000 0.999 93 V HN 0.859 nan 8.190 nan 0.000 0.424 94 R N 3.229 123.998 120.500 0.448 0.000 2.295 94 R HA 0.696 5.034 4.340 -0.003 0.000 0.324 94 R C -1.653 174.799 176.300 0.252 0.000 0.968 94 R CA -0.318 56.071 56.100 0.482 0.000 0.837 94 R CB 1.646 32.375 30.300 0.714 0.000 1.133 94 R HN 0.540 nan 8.270 nan 0.000 0.450 95 V N 5.560 125.584 119.914 0.183 0.000 2.444 95 V HA 0.416 4.534 4.120 -0.003 0.000 0.294 95 V C -0.225 175.928 176.094 0.097 0.000 1.022 95 V CA -0.866 61.504 62.300 0.115 0.000 0.850 95 V CB 1.942 33.812 31.823 0.078 0.000 0.992 95 V HN 0.553 nan 8.190 nan 0.000 0.426 96 K N 5.477 125.920 120.400 0.071 0.000 2.339 96 K HA 0.578 4.896 4.320 -0.003 0.000 0.264 96 K C -1.356 175.254 176.600 0.016 0.000 0.986 96 K CA -0.664 55.651 56.287 0.047 0.000 0.866 96 K CB 2.239 34.756 32.500 0.028 0.000 1.103 96 K HN 0.366 nan 8.250 nan 0.000 0.441 97 L N 2.479 123.720 121.223 0.030 0.000 2.349 97 L HA 0.482 4.821 4.340 -0.003 0.000 0.278 97 L C -1.079 175.822 176.870 0.051 0.000 0.996 97 L CA -0.046 54.816 54.840 0.038 0.000 0.825 97 L CB 1.534 43.618 42.059 0.042 0.000 1.243 97 L HN 0.583 nan 8.230 nan 0.000 0.412 98 S N 4.201 119.913 115.700 0.020 0.000 2.632 98 S HA 0.616 5.084 4.470 -0.003 0.000 0.289 98 S C -0.997 173.627 174.600 0.039 0.000 1.115 98 S CA -0.830 57.380 58.200 0.016 0.000 0.889 98 S CB 2.581 65.621 63.200 -0.267 0.000 1.116 98 S HN 0.477 nan 8.310 nan 0.000 0.486 99 K N 1.382 121.806 120.400 0.039 0.000 2.394 99 K HA 0.376 4.694 4.320 -0.003 0.000 0.260 99 K C -2.291 174.300 176.600 -0.015 0.000 0.967 99 K CA -2.123 54.106 56.287 -0.097 0.000 0.855 99 K CB 1.644 34.066 32.500 -0.131 0.000 1.101 99 K HN 0.210 nan 8.250 nan 0.000 0.433 100 P HA -0.025 nan 4.420 nan 0.000 0.227 100 P C -0.663 176.620 177.300 -0.028 0.000 1.161 100 P CA 0.650 63.759 63.100 0.015 0.000 0.788 100 P CB 0.400 32.089 31.700 -0.018 0.000 0.822 101 N N -0.114 118.528 118.700 -0.097 0.000 2.696 101 N HA 0.181 4.919 4.740 -0.003 0.000 0.246 101 N C -1.149 174.296 175.510 -0.109 0.000 1.057 101 N CA -0.319 52.674 53.050 -0.095 0.000 0.867 101 N CB 1.722 40.140 38.487 -0.115 0.000 1.141 101 N HN -0.205 nan 8.380 nan 0.000 0.517 102 V N 1.241 121.115 119.914 -0.066 0.000 2.406 102 V HA 0.400 4.519 4.120 -0.003 0.000 0.272 102 V C 0.936 177.003 176.094 -0.046 0.000 1.043 102 V CA -0.998 61.269 62.300 -0.056 0.000 0.915 102 V CB 0.865 32.672 31.823 -0.026 0.000 0.988 102 V HN 0.637 nan 8.190 nan 0.000 0.466 103 A N 5.026 127.818 122.820 -0.048 0.000 2.531 103 A HA 0.480 4.798 4.320 -0.003 0.000 0.236 103 A C 1.090 178.664 177.584 -0.017 0.000 1.062 103 A CA 0.181 52.199 52.037 -0.032 0.000 0.760 103 A CB -0.342 18.642 19.000 -0.027 0.000 0.995 103 A HN 1.274 nan 8.150 nan 0.000 0.501 104 L N -0.186 121.029 121.223 -0.013 0.000 5.081 104 L HA -0.212 4.126 4.340 -0.003 0.000 0.423 104 L C 0.077 176.942 176.870 -0.009 0.000 1.019 104 L CA 0.290 55.125 54.840 -0.008 0.000 1.223 104 L CB -1.857 40.200 42.059 -0.003 0.000 1.940 104 L HN 0.694 nan 8.230 nan 0.000 0.675 105 I N 1.308 121.871 120.570 -0.013 0.000 2.301 105 I HA 0.052 4.221 4.170 -0.003 0.000 0.292 105 I C 1.261 177.370 176.117 -0.014 0.000 1.046 105 I CA 0.152 61.444 61.300 -0.013 0.000 1.282 105 I CB 0.996 38.986 38.000 -0.017 0.000 1.409 105 I HN 0.107 nan 8.210 nan 0.000 0.484 106 K N 4.387 124.780 120.400 -0.012 0.000 2.469 106 K HA 0.116 4.434 4.320 -0.003 0.000 0.201 106 K C 0.120 176.713 176.600 -0.012 0.000 1.028 106 K CA -0.070 56.211 56.287 -0.011 0.000 1.170 106 K CB 0.107 32.602 32.500 -0.008 0.000 0.874 106 K HN 0.676 nan 8.250 nan 0.000 0.507 107 S N -0.922 114.770 115.700 -0.014 0.000 2.667 107 S HA 0.347 4.815 4.470 -0.003 0.000 0.292 107 S C -0.125 174.463 174.600 -0.019 0.000 1.126 107 S CA -0.927 57.264 58.200 -0.016 0.000 0.881 107 S CB 1.634 64.824 63.200 -0.016 0.000 1.132 107 S HN -0.075 nan 8.310 nan 0.000 0.492 108 T N 2.898 117.441 114.554 -0.019 0.000 2.901 108 T HA 0.498 4.846 4.350 -0.003 0.000 0.301 108 T C 0.099 174.781 174.700 -0.030 0.000 1.012 108 T CA -0.096 61.991 62.100 -0.021 0.000 1.135 108 T CB -0.194 68.662 68.868 -0.019 0.000 0.936 108 T HN 0.762 nan 8.240 nan 0.000 0.539 109 I N -0.170 120.381 120.570 -0.032 0.000 3.181 109 I HA 0.527 4.695 4.170 -0.003 0.000 0.311 109 I C -0.246 175.843 176.117 -0.047 0.000 1.287 109 I CA -1.023 60.245 61.300 -0.053 0.000 0.958 109 I CB 1.552 39.515 38.000 -0.061 0.000 1.294 109 I HN 0.373 nan 8.210 nan 0.000 0.467 110 D N 1.220 121.559 120.400 -0.102 0.000 2.113 110 D HA 0.178 4.817 4.640 -0.003 0.000 0.206 110 D C -0.649 175.687 176.300 0.060 0.000 0.979 110 D CA 2.940 56.904 54.000 -0.060 0.000 0.862 110 D CB 0.095 40.748 40.800 -0.245 0.000 1.013 110 D HN 0.667 nan 8.370 nan 0.000 0.455 111 Y N -2.892 117.397 120.300 -0.020 0.000 2.774 111 Y HA 0.464 5.007 4.550 -0.013 0.000 0.346 111 Y C -2.092 173.801 175.900 -0.013 0.000 1.222 111 Y CA -1.403 56.683 58.100 -0.023 0.000 1.088 111 Y CB 0.624 39.072 38.460 -0.021 0.000 1.354 111 Y HN -0.245 nan 8.280 nan 0.000 0.455 112 L N 1.834 123.186 121.223 0.215 0.000 2.385 112 L HA 0.959 5.298 4.340 -0.003 0.000 0.273 112 L C 0.066 177.079 176.870 0.238 0.000 0.990 112 L CA -0.539 54.387 54.840 0.145 0.000 0.821 112 L CB 1.812 43.908 42.059 0.061 0.000 1.279 112 L HN 1.140 nan 8.230 nan 0.000 0.412 113 G N 1.587 110.530 108.800 0.238 0.000 2.634 113 G HA2 0.661 4.619 3.960 -0.003 0.000 0.309 113 G HA3 0.661 4.619 3.960 -0.003 0.000 0.309 113 G C -1.361 173.623 174.900 0.139 0.000 1.299 113 G CA -0.260 44.952 45.100 0.186 0.000 0.798 113 G HN 0.499 nan 8.290 nan 0.000 0.490 114 V N -2.565 117.415 119.914 0.110 0.000 3.046 114 V HA 0.893 5.011 4.120 -0.003 0.000 0.316 114 V C -1.578 174.571 176.094 0.091 0.000 1.104 114 V CA -0.913 61.441 62.300 0.089 0.000 1.006 114 V CB 2.266 34.129 31.823 0.067 0.000 1.058 114 V HN 0.704 nan 8.190 nan 0.000 0.440 115 D N 2.577 123.031 120.400 0.091 0.000 2.375 115 D HA 0.415 5.053 4.640 -0.003 0.000 0.241 115 D C -0.964 175.404 176.300 0.114 0.000 1.361 115 D CA -0.275 53.787 54.000 0.104 0.000 0.995 115 D CB 1.331 42.196 40.800 0.108 0.000 1.312 115 D HN 0.883 nan 8.370 nan 0.000 0.576 116 I N 0.107 120.751 120.570 0.123 0.000 2.693 116 I HA 0.740 4.908 4.170 -0.003 0.000 0.303 116 I C -1.549 174.699 176.117 0.217 0.000 1.025 116 I CA -1.019 60.363 61.300 0.137 0.000 1.086 116 I CB 1.459 39.507 38.000 0.079 0.000 1.268 116 I HN 0.194 nan 8.210 nan 0.000 0.440 117 F N 5.396 125.368 119.950 0.036 0.000 2.507 117 F HA 0.667 5.192 4.527 -0.004 0.000 0.328 117 F C -0.851 174.948 175.800 -0.003 0.000 1.136 117 F CA -0.507 57.508 58.000 0.025 0.000 0.930 117 F CB 1.207 40.199 39.000 -0.013 0.000 1.166 117 F HN 0.475 nan 8.300 nan 0.000 0.436 118 R N 5.619 125.737 120.500 -0.637 0.000 2.502 118 R HA 0.327 4.666 4.340 -0.003 0.000 0.300 118 R C -1.041 174.900 176.300 -0.598 0.000 0.984 118 R CA -0.729 55.097 56.100 -0.456 0.000 0.882 118 R CB 2.199 32.378 30.300 -0.202 0.000 1.180 118 R HN 0.752 nan 8.270 nan 0.000 0.444 119 Q N 1.752 121.267 119.800 -0.476 0.000 2.214 119 Q HA 0.387 4.725 4.340 -0.003 0.000 0.251 119 Q C 0.311 176.210 176.000 -0.167 0.000 0.936 119 Q CA -0.763 54.834 55.803 -0.344 0.000 0.894 119 Q CB 2.457 31.048 28.738 -0.245 0.000 1.252 119 Q HN 0.317 nan 8.270 nan 0.000 0.448 120 R N 0.000 120.437 120.500 -0.106 0.000 2.786 120 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 120 R CA 0.000 56.070 56.100 -0.050 0.000 0.921 120 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 120 R HN 0.000 nan 8.270 nan 0.000 0.535