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 1jvo_1_J DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KCVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL MKGTLTLK 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 0.000 177.554 177.584 -0.050 0.000 1.274 1 A CA 0.000 51.999 52.037 -0.064 0.000 0.836 1 A CB 0.000 18.948 19.000 -0.087 0.000 0.831 2 E N -0.052 120.109 120.200 -0.065 0.000 2.165 2 E HA 0.499 4.849 4.350 -0.000 0.000 0.266 2 E C -0.766 175.783 176.600 -0.086 0.000 0.889 2 E CA 0.076 56.453 56.400 -0.039 0.000 0.756 2 E CB 1.086 30.767 29.700 -0.030 0.000 1.131 2 E HN 1.234 nan 8.360 nan 0.000 0.411 3 c N 2.988 121.567 118.600 -0.035 0.000 4.497 3 c HA -0.150 4.420 4.570 -0.000 0.000 0.292 3 c C 0.031 173.691 174.090 -0.718 0.000 1.366 3 c CA 0.868 57.118 56.329 -0.132 0.000 1.987 3 c CB -3.281 39.169 42.510 -0.100 0.000 1.241 3 c HN 0.771 nan 8.230 nan 0.000 0.788 4 S N -2.372 112.835 115.700 -0.822 0.000 2.586 4 S HA 0.768 5.238 4.470 -0.000 0.000 0.277 4 S C -1.228 173.044 174.600 -0.546 0.000 1.131 4 S CA -0.067 57.566 58.200 -0.946 0.000 0.848 4 S CB 1.813 64.703 63.200 -0.517 0.000 1.091 4 S HN 1.691 nan 8.310 nan 0.000 0.453 5 V N 0.684 120.319 119.914 -0.466 0.000 3.049 5 V HA 0.745 4.865 4.120 -0.000 0.000 0.309 5 V C -2.071 173.875 176.094 -0.246 0.000 1.148 5 V CA -0.564 61.607 62.300 -0.216 0.000 0.990 5 V CB 2.323 34.109 31.823 -0.063 0.000 1.039 5 V HN 1.074 nan 8.190 nan 0.000 0.430 6 D N 4.097 124.394 120.400 -0.172 0.000 2.308 6 D HA 0.615 5.255 4.640 -0.000 0.000 0.242 6 D C -0.703 175.513 176.300 -0.141 0.000 1.059 6 D CA 0.233 54.139 54.000 -0.157 0.000 0.830 6 D CB 1.990 42.727 40.800 -0.105 0.000 1.161 6 D HN 0.689 nan 8.370 nan 0.000 0.494 7 I N 1.180 121.653 120.570 -0.162 0.000 2.647 7 I HA 0.367 4.537 4.170 -0.000 0.000 0.295 7 I C -1.358 174.756 176.117 -0.004 0.000 1.078 7 I CA -0.528 60.701 61.300 -0.118 0.000 1.048 7 I CB 1.492 39.321 38.000 -0.285 0.000 1.239 7 I HN 0.194 nan 8.210 nan 0.000 0.421 8 Q N 4.387 124.233 119.800 0.076 0.000 2.377 8 Q HA 0.632 4.972 4.340 -0.000 0.000 0.271 8 Q C -0.786 175.283 176.000 0.114 0.000 1.077 8 Q CA -1.004 54.850 55.803 0.085 0.000 0.820 8 Q CB 2.410 31.169 28.738 0.035 0.000 1.347 8 Q HN 0.821 nan 8.270 nan 0.000 0.444 9 G N 1.686 110.453 108.800 -0.055 0.000 2.675 9 G HA2 0.412 4.371 3.960 -0.000 0.000 0.297 9 G HA3 0.412 4.371 3.960 -0.000 0.000 0.297 9 G C -0.759 173.852 174.900 -0.482 0.000 1.399 9 G CA -0.497 44.346 45.100 -0.428 0.000 0.981 9 G HN 0.625 nan 8.290 nan 0.000 0.519 10 N N 0.710 119.201 118.700 -0.348 0.000 2.538 10 N HA 0.287 5.027 4.740 -0.000 0.000 0.292 10 N C 0.387 175.854 175.510 -0.072 0.000 1.262 10 N CA -0.909 52.020 53.050 -0.202 0.000 0.976 10 N CB 1.078 39.510 38.487 -0.092 0.000 1.161 10 N HN 0.144 nan 8.380 nan 0.000 0.598 11 D N -1.085 119.324 120.400 0.016 0.000 2.310 11 D HA -0.094 4.546 4.640 -0.000 0.000 0.212 11 D C 0.567 176.859 176.300 -0.013 0.000 0.965 11 D CA 1.074 55.104 54.000 0.050 0.000 0.879 11 D CB -0.038 40.799 40.800 0.063 0.000 0.921 11 D HN 0.510 nan 8.370 nan 0.000 0.510 12 Q N -0.127 119.647 119.800 -0.043 0.000 2.431 12 Q HA 0.167 4.507 4.340 -0.000 0.000 0.210 12 Q C 0.691 176.623 176.000 -0.114 0.000 0.958 12 Q CA -0.166 55.600 55.803 -0.062 0.000 0.957 12 Q CB -0.280 28.429 28.738 -0.048 0.000 1.007 12 Q HN 0.172 nan 8.270 nan 0.000 0.511 13 M N 0.061 119.563 119.600 -0.163 0.000 2.427 13 M HA -0.334 4.146 4.480 -0.000 0.000 0.204 13 M C -1.441 174.661 176.300 -0.330 0.000 0.413 13 M CA 0.704 55.826 55.300 -0.297 0.000 0.507 13 M CB -0.723 31.694 32.600 -0.304 0.000 1.823 13 M HN 0.237 nan 8.290 nan 0.000 0.859 14 Q N -0.239 119.359 119.800 -0.336 0.000 2.389 14 Q HA 0.614 4.953 4.340 -0.000 0.000 0.277 14 Q C -1.188 174.658 176.000 -0.256 0.000 1.082 14 Q CA -0.834 54.816 55.803 -0.256 0.000 0.810 14 Q CB 1.803 30.481 28.738 -0.100 0.000 1.374 14 Q HN 0.247 nan 8.270 nan 0.000 0.422 15 F N 1.968 121.886 119.950 -0.054 0.000 2.379 15 F HA 0.177 4.704 4.527 -0.000 0.000 0.332 15 F C 1.187 177.005 175.800 0.030 0.000 1.096 15 F CA -1.041 56.966 58.000 0.012 0.000 1.105 15 F CB 0.794 39.906 39.000 0.186 0.000 1.189 15 F HN 0.536 nan 8.300 nan 0.000 0.515 16 N N 0.741 119.593 118.700 0.253 0.000 2.484 16 N HA 0.084 4.824 4.740 -0.000 0.000 0.245 16 N C -0.459 175.132 175.510 0.134 0.000 1.184 16 N CA 0.176 53.308 53.050 0.137 0.000 0.884 16 N CB 0.347 38.880 38.487 0.078 0.000 1.182 16 N HN 0.601 nan 8.380 nan 0.000 0.493 17 T N -0.162 114.513 114.554 0.201 0.000 3.142 17 T HA 0.123 4.472 4.350 -0.000 0.000 0.379 17 T C -1.570 173.325 174.700 0.325 0.000 1.820 17 T CA -0.632 61.584 62.100 0.195 0.000 1.086 17 T CB -0.269 68.678 68.868 0.132 0.000 1.723 17 T HN 0.368 nan 8.240 nan 0.000 0.496 18 N N 1.690 120.558 118.700 0.280 0.000 2.238 18 N HA 0.587 5.327 4.740 -0.000 0.000 0.235 18 N C -0.412 175.235 175.510 0.229 0.000 1.209 18 N CA 0.070 53.275 53.050 0.259 0.000 0.879 18 N CB 1.405 39.959 38.487 0.111 0.000 1.136 18 N HN 0.846 nan 8.380 nan 0.000 0.517 19 A N 0.434 123.455 122.820 0.335 0.000 2.456 19 A HA 0.654 4.973 4.320 -0.000 0.000 0.288 19 A C -1.443 176.308 177.584 0.279 0.000 1.042 19 A CA -0.604 51.605 52.037 0.286 0.000 0.738 19 A CB 0.903 19.993 19.000 0.150 0.000 1.266 19 A HN 0.202 nan 8.150 nan 0.000 0.407 20 I N 1.762 122.520 120.570 0.313 0.000 2.465 20 I HA 0.469 4.639 4.170 -0.000 0.000 0.291 20 I C -0.351 175.819 176.117 0.089 0.000 1.014 20 I CA -0.439 60.960 61.300 0.165 0.000 1.093 20 I CB 2.629 40.702 38.000 0.121 0.000 1.267 20 I HN 0.579 nan 8.210 nan 0.000 0.431 21 T N 5.351 119.924 114.554 0.032 0.000 2.791 21 T HA 0.393 4.742 4.350 -0.000 0.000 0.288 21 T C -0.318 174.307 174.700 -0.125 0.000 0.999 21 T CA -0.412 61.678 62.100 -0.017 0.000 0.952 21 T CB 1.588 70.471 68.868 0.025 0.000 0.938 21 T HN 0.143 nan 8.240 nan 0.000 0.444 22 V N 3.906 123.671 119.914 -0.249 0.000 2.370 22 V HA 0.250 4.369 4.120 -0.000 0.000 0.279 22 V C 0.309 176.326 176.094 -0.128 0.000 1.029 22 V CA -0.857 61.201 62.300 -0.403 0.000 0.870 22 V CB 1.397 32.847 31.823 -0.621 0.000 0.984 22 V HN 0.801 nan 8.190 nan 0.000 0.451 23 D N 4.204 124.589 120.400 -0.025 0.000 2.383 23 D HA 0.107 4.746 4.640 -0.000 0.000 0.252 23 D C 1.137 177.439 176.300 0.003 0.000 1.166 23 D CA -0.003 54.003 54.000 0.010 0.000 0.879 23 D CB 1.231 42.055 40.800 0.040 0.000 1.164 23 D HN 0.484 nan 8.370 nan 0.000 0.462 24 K N 1.368 121.769 120.400 0.002 0.000 2.211 24 K HA -0.158 4.161 4.320 -0.000 0.000 0.204 24 K C 1.876 178.481 176.600 0.007 0.000 1.047 24 K CA 1.376 57.666 56.287 0.005 0.000 0.935 24 K CB -0.050 32.457 32.500 0.012 0.000 0.728 24 K HN 0.463 nan 8.250 nan 0.000 0.452 25 S N 0.314 116.019 115.700 0.009 0.000 2.474 25 S HA -0.081 4.388 4.470 -0.000 0.000 0.235 25 S C 0.991 175.594 174.600 0.005 0.000 0.997 25 S CA 0.170 58.374 58.200 0.007 0.000 0.949 25 S CB -0.612 62.592 63.200 0.007 0.000 0.766 25 S HN 0.184 nan 8.310 nan 0.000 0.517 26 c N 2.606 121.213 118.600 0.012 0.000 2.593 26 c HA 0.435 5.005 4.570 -0.000 0.000 0.409 26 c C 1.691 175.775 174.090 -0.011 0.000 1.304 26 c CA -0.593 55.742 56.329 0.010 0.000 2.007 26 c CB 0.695 43.240 42.510 0.059 0.000 2.614 26 c HN 0.456 nan 8.230 nan 0.000 0.585 27 K N 0.908 121.293 120.400 -0.025 0.000 2.044 27 K HA -0.019 4.300 4.320 -0.000 0.000 0.204 27 K C 0.905 177.472 176.600 -0.054 0.000 1.049 27 K CA 1.326 57.595 56.287 -0.031 0.000 0.945 27 K CB 0.006 32.487 32.500 -0.031 0.000 0.724 27 K HN 0.905 nan 8.250 nan 0.000 0.440 28 Q N -1.528 118.221 119.800 -0.086 0.000 2.456 28 Q HA 0.445 4.785 4.340 -0.000 0.000 0.283 28 Q C -1.255 174.627 176.000 -0.197 0.000 1.084 28 Q CA -0.938 54.765 55.803 -0.166 0.000 0.801 28 Q CB 1.615 30.264 28.738 -0.148 0.000 1.434 28 Q HN -0.047 nan 8.270 nan 0.000 0.419 29 F N 0.480 120.045 119.950 -0.640 0.000 2.546 29 F HA 0.618 5.145 4.527 -0.000 0.000 0.320 29 F C -1.036 174.427 175.800 -0.560 0.000 1.076 29 F CA -0.307 57.321 58.000 -0.620 0.000 0.928 29 F CB 2.610 41.150 39.000 -0.768 0.000 1.189 29 F HN 0.600 nan 8.300 nan 0.000 0.465 30 T N 4.374 118.359 114.554 -0.949 0.000 2.824 30 T HA 0.579 4.929 4.350 -0.000 0.000 0.282 30 T C -1.222 173.096 174.700 -0.637 0.000 0.993 30 T CA -0.571 61.178 62.100 -0.584 0.000 0.967 30 T CB 1.592 70.195 68.868 -0.442 0.000 0.960 30 T HN 0.326 nan 8.240 nan 0.000 0.441 31 V N 4.488 124.149 119.914 -0.422 0.000 2.384 31 V HA 0.441 4.561 4.120 -0.000 0.000 0.287 31 V C -0.426 175.420 176.094 -0.413 0.000 1.020 31 V CA -1.015 60.948 62.300 -0.562 0.000 0.850 31 V CB 1.529 32.709 31.823 -1.070 0.000 0.987 31 V HN 0.779 nan 8.190 nan 0.000 0.436 32 N N 4.534 123.022 118.700 -0.353 0.000 2.469 32 N HA 0.439 5.179 4.740 -0.000 0.000 0.253 32 N C -0.940 174.462 175.510 -0.179 0.000 0.970 32 N CA -0.418 52.500 53.050 -0.219 0.000 0.940 32 N CB 2.291 40.672 38.487 -0.177 0.000 1.128 32 N HN 0.490 nan 8.380 nan 0.000 0.503 33 L N 2.261 123.422 121.223 -0.104 0.000 2.295 33 L HA 0.532 4.872 4.340 -0.000 0.000 0.285 33 L C -0.048 176.853 176.870 0.051 0.000 1.035 33 L CA -0.218 54.617 54.840 -0.007 0.000 0.806 33 L CB 1.109 43.221 42.059 0.088 0.000 1.214 33 L HN 0.567 nan 8.230 nan 0.000 0.426 34 S N 2.814 118.561 115.700 0.079 0.000 2.549 34 S HA 0.482 4.952 4.470 -0.000 0.000 0.280 34 S C -1.034 173.663 174.600 0.161 0.000 1.109 34 S CA -0.748 57.515 58.200 0.105 0.000 0.905 34 S CB 1.420 64.655 63.200 0.057 0.000 1.081 34 S HN 0.729 nan 8.310 nan 0.000 0.477 35 H N 3.391 122.517 119.070 0.093 0.000 2.725 35 H HA 0.422 4.977 4.556 -0.000 0.000 0.283 35 H C -2.310 173.060 175.328 0.070 0.000 1.110 35 H CA -2.062 54.054 56.048 0.112 0.000 1.289 35 H CB 1.701 31.536 29.762 0.122 0.000 1.400 35 H HN 0.526 nan 8.280 nan 0.000 0.493 36 P HA 0.115 nan 4.420 nan 0.000 0.255 36 P C 0.751 178.162 177.300 0.185 0.000 1.357 36 P CA 0.073 63.264 63.100 0.152 0.000 0.839 36 P CB 0.350 32.092 31.700 0.069 0.000 1.356 37 G N 0.567 109.602 108.800 0.390 0.000 2.531 37 G HA2 0.166 4.126 3.960 -0.000 0.000 0.281 37 G HA3 0.166 4.126 3.960 -0.000 0.000 0.281 37 G C 0.445 175.444 174.900 0.164 0.000 1.382 37 G CA -0.410 44.867 45.100 0.295 0.000 1.045 37 G HN 0.067 nan 8.290 nan 0.000 0.533 38 N N -1.955 116.804 118.700 0.099 0.000 2.297 38 N HA 0.188 4.928 4.740 -0.000 0.000 0.208 38 N C 0.310 175.804 175.510 -0.025 0.000 1.176 38 N CA -0.303 52.758 53.050 0.020 0.000 0.882 38 N CB 0.448 38.949 38.487 0.023 0.000 1.134 38 N HN 0.189 nan 8.380 nan 0.000 0.489 39 L N 3.195 124.411 121.223 -0.011 0.000 2.426 39 L HA 0.267 4.607 4.340 -0.000 0.000 0.271 39 L C -1.955 174.832 176.870 -0.139 0.000 1.169 39 L CA -1.589 53.222 54.840 -0.048 0.000 0.836 39 L CB 0.142 42.189 42.059 -0.019 0.000 1.112 39 L HN -0.040 nan 8.230 nan 0.000 0.465 40 P HA 0.021 nan 4.420 nan 0.000 0.274 40 P C 0.062 177.295 177.300 -0.112 0.000 1.246 40 P CA -0.563 62.470 63.100 -0.112 0.000 0.795 40 P CB 0.880 32.550 31.700 -0.050 0.000 1.006 41 K N 0.558 120.907 120.400 -0.085 0.000 2.189 41 K HA -0.219 4.100 4.320 -0.000 0.000 0.207 41 K C 1.726 178.372 176.600 0.078 0.000 1.046 41 K CA 1.701 57.976 56.287 -0.020 0.000 0.928 41 K CB -0.556 31.966 32.500 0.036 0.000 0.720 41 K HN 0.380 nan 8.250 nan 0.000 0.458 42 C N -0.413 118.938 119.300 0.085 0.000 2.386 42 C HA -0.156 4.304 4.460 -0.000 0.000 0.279 42 C C 2.609 177.740 174.990 0.236 0.000 1.208 42 C CA 1.158 60.279 59.018 0.172 0.000 1.747 42 C CB -0.594 27.205 27.740 0.099 0.000 2.046 42 C HN 0.374 nan 8.230 nan 0.000 0.453 43 V N -1.149 118.798 119.914 0.055 0.000 2.500 43 V HA 0.036 4.155 4.120 -0.000 0.000 0.243 43 V C 1.282 177.223 176.094 -0.255 0.000 1.039 43 V CA 1.406 63.706 62.300 0.001 0.000 1.053 43 V CB -0.341 31.484 31.823 0.004 0.000 0.695 43 V HN 0.477 nan 8.190 nan 0.000 0.463 44 M N 0.994 120.396 119.600 -0.331 0.000 3.004 44 M HA 0.511 4.991 4.480 -0.000 0.000 0.365 44 M C 0.384 176.303 176.300 -0.636 0.000 1.317 44 M CA -0.566 54.473 55.300 -0.436 0.000 0.821 44 M CB 0.107 32.626 32.600 -0.135 0.000 1.387 44 M HN 0.181 nan 8.290 nan 0.000 0.501 45 G N 0.423 108.750 108.800 -0.789 0.000 2.491 45 G HA2 0.412 4.372 3.960 -0.000 0.000 0.242 45 G HA3 0.412 4.372 3.960 -0.000 0.000 0.242 45 G C -0.725 173.942 174.900 -0.387 0.000 1.266 45 G CA -0.091 44.785 45.100 -0.373 0.000 0.844 45 G HN 0.599 nan 8.290 nan 0.000 0.571 46 H N 0.248 119.465 119.070 0.244 0.000 2.928 46 H HA 0.456 5.012 4.556 -0.000 0.000 0.371 46 H C -0.268 175.246 175.328 0.310 0.000 1.186 46 H CA -0.784 55.422 56.048 0.262 0.000 1.134 46 H CB 2.529 32.383 29.762 0.152 0.000 1.824 46 H HN 0.706 nan 8.280 nan 0.000 0.554 47 N N -0.216 118.779 118.700 0.492 0.000 2.853 47 N HA 0.185 4.925 4.740 -0.000 0.000 0.258 47 N C -1.783 174.036 175.510 0.516 0.000 1.444 47 N CA -0.929 52.381 53.050 0.433 0.000 0.837 47 N CB 1.781 40.476 38.487 0.346 0.000 1.489 47 N HN 0.644 nan 8.380 nan 0.000 0.529 48 W N 1.146 122.582 121.300 0.228 0.000 2.475 48 W HA 0.703 5.363 4.660 -0.000 0.000 0.320 48 W C -1.848 174.671 176.519 0.001 0.000 1.022 48 W CA -0.509 56.919 57.345 0.138 0.000 1.240 48 W CB 1.117 30.585 29.460 0.013 0.000 1.328 48 W HN 0.383 nan 8.180 nan 0.000 0.439 49 V N 7.580 127.091 119.914 -0.671 0.000 2.604 49 V HA 0.520 4.639 4.120 -0.000 0.000 0.305 49 V C -0.954 174.389 176.094 -1.252 0.000 1.043 49 V CA -1.046 60.770 62.300 -0.808 0.000 0.888 49 V CB 1.433 32.812 31.823 -0.740 0.000 0.995 49 V HN 0.432 nan 8.190 nan 0.000 0.429 50 L N 4.661 125.376 121.223 -0.847 0.000 2.346 50 L HA 0.955 5.295 4.340 -0.000 0.000 0.276 50 L C -0.044 176.692 176.870 -0.223 0.000 1.006 50 L CA 0.577 55.044 54.840 -0.623 0.000 0.817 50 L CB 1.891 43.544 42.059 -0.677 0.000 1.272 50 L HN 0.987 nan 8.230 nan 0.000 0.421 51 S N 0.948 116.659 115.700 0.019 0.000 2.703 51 S HA 0.631 5.101 4.470 -0.000 0.000 0.273 51 S C -0.527 174.246 174.600 0.289 0.000 1.178 51 S CA -0.202 58.095 58.200 0.162 0.000 0.838 51 S CB 0.765 64.087 63.200 0.202 0.000 1.178 51 S HN 0.896 nan 8.310 nan 0.000 0.494 52 T N -0.985 113.704 114.554 0.224 0.000 2.899 52 T HA 0.649 4.999 4.350 -0.000 0.000 0.295 52 T C 1.638 176.360 174.700 0.037 0.000 1.033 52 T CA -0.200 61.954 62.100 0.090 0.000 1.084 52 T CB 0.774 69.641 68.868 -0.001 0.000 0.979 52 T HN 1.450 nan 8.240 nan 0.000 0.532 53 A N 1.969 124.767 122.820 -0.037 0.000 1.948 53 A HA 0.068 4.388 4.320 -0.000 0.000 0.220 53 A C 2.607 180.153 177.584 -0.063 0.000 1.177 53 A CA 1.907 53.913 52.037 -0.051 0.000 0.636 53 A CB -1.481 17.475 19.000 -0.074 0.000 0.815 53 A HN 1.276 nan 8.150 nan 0.000 0.449 54 A N -0.638 122.148 122.820 -0.056 0.000 1.969 54 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 54 A C 1.619 179.178 177.584 -0.041 0.000 1.169 54 A CA 1.684 53.691 52.037 -0.050 0.000 0.635 54 A CB -0.300 18.674 19.000 -0.044 0.000 0.810 54 A HN 0.472 nan 8.150 nan 0.000 0.445 55 D N -1.309 119.080 120.400 -0.017 0.000 2.350 55 D HA 0.045 4.685 4.640 -0.000 0.000 0.213 55 D C 1.686 177.967 176.300 -0.032 0.000 1.031 55 D CA 0.253 54.251 54.000 -0.004 0.000 0.861 55 D CB -0.033 40.792 40.800 0.042 0.000 0.926 55 D HN 0.525 nan 8.370 nan 0.000 0.520 56 M N 0.609 120.148 119.600 -0.101 0.000 2.115 56 M HA -0.330 4.150 4.480 -0.000 0.000 0.258 56 M C 2.193 178.285 176.300 -0.347 0.000 1.071 56 M CA 1.783 56.873 55.300 -0.349 0.000 1.100 56 M CB 0.066 32.352 32.600 -0.522 0.000 1.292 56 M HN -0.187 nan 8.290 nan 0.000 0.415 57 Q N 0.094 119.749 119.800 -0.243 0.000 2.096 57 Q HA -0.152 4.187 4.340 -0.000 0.000 0.208 57 Q C 1.851 177.781 176.000 -0.117 0.000 0.993 57 Q CA 2.606 58.303 55.803 -0.176 0.000 0.862 57 Q CB -1.151 27.514 28.738 -0.122 0.000 0.915 57 Q HN 0.728 nan 8.270 nan 0.000 0.416 58 G N -0.957 107.795 108.800 -0.079 0.000 2.440 58 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.218 58 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.218 58 G C 1.457 176.347 174.900 -0.016 0.000 1.154 58 G CA 1.110 46.187 45.100 -0.038 0.000 0.767 58 G HN 0.321 nan 8.290 nan 0.000 0.552 59 V N 0.470 120.384 119.914 0.000 0.000 2.270 59 V HA -0.159 3.960 4.120 -0.000 0.000 0.245 59 V C 3.022 179.156 176.094 0.067 0.000 1.043 59 V CA 1.462 63.806 62.300 0.072 0.000 1.014 59 V CB -0.538 31.414 31.823 0.215 0.000 0.645 59 V HN 0.242 nan 8.190 nan 0.000 0.447 60 V N 0.098 120.008 119.914 -0.006 0.000 2.252 60 V HA -0.331 3.789 4.120 -0.000 0.000 0.249 60 V C 2.599 178.685 176.094 -0.013 0.000 1.056 60 V CA 2.805 65.100 62.300 -0.008 0.000 1.022 60 V CB -1.215 30.526 31.823 -0.137 0.000 0.641 60 V HN 0.619 nan 8.190 nan 0.000 0.445 61 T N -0.299 114.233 114.554 -0.037 0.000 2.652 61 T HA -0.215 4.135 4.350 -0.000 0.000 0.267 61 T C 1.647 176.343 174.700 -0.007 0.000 1.039 61 T CA 1.853 63.936 62.100 -0.029 0.000 1.153 61 T CB -0.417 68.430 68.868 -0.034 0.000 0.863 61 T HN 0.524 nan 8.240 nan 0.000 0.428 62 D N 0.562 120.964 120.400 0.004 0.000 2.224 62 D HA 0.017 4.657 4.640 -0.000 0.000 0.205 62 D C 2.317 178.635 176.300 0.030 0.000 0.965 62 D CA 0.860 54.867 54.000 0.012 0.000 0.852 62 D CB -0.522 40.285 40.800 0.010 0.000 0.947 62 D HN 0.487 nan 8.370 nan 0.000 0.494 63 G N 1.221 110.051 108.800 0.051 0.000 2.402 63 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.216 63 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.216 63 G C 1.550 176.539 174.900 0.149 0.000 1.162 63 G CA 0.433 45.588 45.100 0.091 0.000 0.777 63 G HN 0.193 nan 8.290 nan 0.000 0.539 64 M N 0.912 120.563 119.600 0.085 0.000 2.202 64 M HA -0.008 4.472 4.480 -0.000 0.000 0.262 64 M C 2.623 178.983 176.300 0.101 0.000 1.063 64 M CA 1.715 57.052 55.300 0.061 0.000 1.097 64 M CB -0.078 32.486 32.600 -0.061 0.000 1.382 64 M HN 0.288 nan 8.290 nan 0.000 0.413 65 A N -0.722 122.129 122.820 0.051 0.000 1.929 65 A HA -0.073 4.246 4.320 -0.000 0.000 0.216 65 A C 2.059 179.652 177.584 0.016 0.000 1.176 65 A CA 1.715 53.768 52.037 0.026 0.000 0.628 65 A CB -0.744 18.260 19.000 0.007 0.000 0.816 65 A HN 0.580 nan 8.150 nan 0.000 0.444 66 S N -0.812 114.896 115.700 0.013 0.000 2.419 66 S HA 0.274 4.744 4.470 -0.000 0.000 0.235 66 S C 1.241 175.776 174.600 -0.108 0.000 1.019 66 S CA 0.918 59.096 58.200 -0.037 0.000 0.982 66 S CB -0.740 62.438 63.200 -0.037 0.000 0.789 66 S HN 1.786 nan 8.310 nan 0.000 0.490 67 G N 0.489 109.205 108.800 -0.140 0.000 2.746 67 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.685 67 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.685 67 G C 0.093 174.488 174.900 -0.842 0.000 1.350 67 G CA -0.243 44.658 45.100 -0.331 0.000 0.837 67 G HN 0.345 nan 8.290 nan 0.000 0.564 68 L N 0.123 120.801 121.223 -0.908 0.000 2.079 68 L HA 0.004 4.344 4.340 -0.000 0.000 0.210 68 L C 2.417 179.038 176.870 -0.416 0.000 1.081 68 L CA 3.147 57.482 54.840 -0.841 0.000 0.752 68 L CB -0.614 41.249 42.059 -0.327 0.000 0.896 68 L HN 0.645 nan 8.230 nan 0.000 0.433 69 D N -0.193 120.049 120.400 -0.263 0.000 2.221 69 D HA -0.160 4.480 4.640 -0.000 0.000 0.204 69 D C 1.473 177.690 176.300 -0.138 0.000 0.982 69 D CA 1.052 54.962 54.000 -0.149 0.000 0.857 69 D CB -0.189 40.549 40.800 -0.103 0.000 0.934 69 D HN 0.375 nan 8.370 nan 0.000 0.475 70 K N 0.693 120.979 120.400 -0.190 0.000 2.410 70 K HA 0.032 4.351 4.320 -0.000 0.000 0.200 70 K C -0.296 176.228 176.600 -0.127 0.000 1.023 70 K CA -0.176 56.032 56.287 -0.131 0.000 1.149 70 K CB 0.444 32.875 32.500 -0.116 0.000 0.859 70 K HN -0.108 nan 8.250 nan 0.000 0.514 71 D N 0.249 120.548 120.400 -0.168 0.000 2.870 71 D HA -0.205 4.435 4.640 -0.000 0.000 0.228 71 D C -0.892 175.411 176.300 0.006 0.000 1.147 71 D CA 0.539 54.504 54.000 -0.058 0.000 0.757 71 D CB -1.845 38.980 40.800 0.040 0.000 1.091 71 D HN 0.266 nan 8.370 nan 0.000 0.429 72 Y N -2.311 117.971 120.300 -0.030 0.000 3.108 72 Y HA -0.256 4.294 4.550 -0.000 0.000 0.208 72 Y C 0.331 176.210 175.900 -0.036 0.000 1.245 72 Y CA 0.626 58.692 58.100 -0.056 0.000 1.171 72 Y CB -1.345 37.065 38.460 -0.084 0.000 1.331 72 Y HN 0.370 nan 8.280 nan 0.000 0.534 73 L N 0.295 121.529 121.223 0.019 0.000 2.505 73 L HA 0.301 4.640 4.340 -0.000 0.000 0.266 73 L C 0.053 176.898 176.870 -0.041 0.000 0.954 73 L CA -1.088 53.736 54.840 -0.025 0.000 0.852 73 L CB 2.096 44.070 42.059 -0.142 0.000 1.282 73 L HN 0.088 nan 8.230 nan 0.000 0.403 74 K N 4.368 124.755 120.400 -0.021 0.000 2.451 74 K HA 0.196 4.515 4.320 -0.000 0.000 0.280 74 K C -2.299 174.284 176.600 -0.028 0.000 1.020 74 K CA -1.069 55.207 56.287 -0.018 0.000 1.008 74 K CB 0.756 33.254 32.500 -0.003 0.000 0.917 74 K HN 0.167 nan 8.250 nan 0.000 0.478 75 P HA -0.046 nan 4.420 nan 0.000 0.264 75 P C -1.147 176.154 177.300 0.002 0.000 1.193 75 P CA 0.461 63.553 63.100 -0.012 0.000 0.763 75 P CB 0.369 32.065 31.700 -0.007 0.000 0.810 76 D N -0.072 120.337 120.400 0.014 0.000 2.772 76 D HA -0.188 4.452 4.640 -0.000 0.000 0.233 76 D C -0.048 176.267 176.300 0.025 0.000 1.143 76 D CA 0.964 54.981 54.000 0.029 0.000 0.700 76 D CB -0.997 39.820 40.800 0.028 0.000 1.076 76 D HN 0.479 nan 8.370 nan 0.000 0.430 77 D N 0.608 121.016 120.400 0.014 0.000 2.412 77 D HA 0.024 4.664 4.640 -0.000 0.000 0.257 77 D C 1.391 177.711 176.300 0.033 0.000 1.217 77 D CA 0.645 54.656 54.000 0.018 0.000 0.897 77 D CB 0.817 41.623 40.800 0.010 0.000 1.132 77 D HN 0.193 nan 8.370 nan 0.000 0.493 78 S N 4.035 119.755 115.700 0.034 0.000 2.474 78 S HA -0.131 4.338 4.470 -0.000 0.000 0.235 78 S C 1.575 176.202 174.600 0.046 0.000 0.997 78 S CA 0.473 58.697 58.200 0.040 0.000 0.949 78 S CB 0.037 63.257 63.200 0.034 0.000 0.766 78 S HN 0.519 nan 8.310 nan 0.000 0.517 79 R N 0.657 121.185 120.500 0.046 0.000 2.276 79 R HA 0.187 4.527 4.340 -0.000 0.000 0.203 79 R C -0.246 176.093 176.300 0.065 0.000 1.017 79 R CA 0.280 56.415 56.100 0.057 0.000 1.010 79 R CB -0.135 30.200 30.300 0.057 0.000 0.900 79 R HN 0.292 nan 8.270 nan 0.000 0.469 80 V N 2.113 122.059 119.914 0.054 0.000 2.372 80 V HA 0.057 4.177 4.120 -0.000 0.000 0.261 80 V C 1.433 177.545 176.094 0.030 0.000 1.055 80 V CA 0.064 62.389 62.300 0.043 0.000 0.930 80 V CB 0.927 32.781 31.823 0.052 0.000 1.031 80 V HN 0.211 nan 8.190 nan 0.000 0.479 81 I N 3.399 123.950 120.570 -0.032 0.000 2.439 81 I HA 0.109 4.279 4.170 -0.000 0.000 0.251 81 I C 1.130 177.173 176.117 -0.123 0.000 1.139 81 I CA 1.350 62.599 61.300 -0.085 0.000 1.438 81 I CB 0.075 37.961 38.000 -0.189 0.000 1.085 81 I HN 0.745 nan 8.210 nan 0.000 0.427 82 A N -0.217 122.519 122.820 -0.141 0.000 2.583 82 A HA 0.664 4.984 4.320 -0.000 0.000 0.292 82 A C -1.408 176.208 177.584 0.054 0.000 1.045 82 A CA -0.513 51.472 52.037 -0.087 0.000 0.672 82 A CB 0.922 19.749 19.000 -0.288 0.000 1.283 82 A HN 0.463 nan 8.150 nan 0.000 0.419 83 H N -1.760 117.364 119.070 0.090 0.000 3.060 83 H HA 0.722 5.277 4.556 -0.000 0.000 0.330 83 H C -0.327 175.115 175.328 0.190 0.000 1.305 83 H CA -0.108 56.023 56.048 0.138 0.000 1.209 83 H CB 0.552 30.335 29.762 0.035 0.000 1.913 83 H HN 1.141 nan 8.280 nan 0.000 0.534 84 T N -0.799 113.946 114.554 0.318 0.000 2.880 84 T HA 0.518 4.867 4.350 -0.000 0.000 0.279 84 T C 0.040 174.939 174.700 0.332 0.000 0.990 84 T CA -1.100 61.135 62.100 0.224 0.000 0.938 84 T CB 1.030 70.045 68.868 0.244 0.000 1.206 84 T HN 0.720 nan 8.240 nan 0.000 0.573 85 K N -0.384 120.157 120.400 0.234 0.000 2.179 85 K HA 0.540 4.859 4.320 -0.000 0.000 0.238 85 K C -0.635 176.106 176.600 0.236 0.000 1.033 85 K CA -0.998 55.428 56.287 0.231 0.000 0.926 85 K CB 0.283 32.876 32.500 0.155 0.000 1.151 85 K HN 0.354 nan 8.250 nan 0.000 0.492 86 L N 2.586 123.935 121.223 0.210 0.000 2.278 86 L HA 0.270 4.610 4.340 -0.000 0.000 0.287 86 L C -0.441 176.546 176.870 0.195 0.000 1.072 86 L CA 0.015 54.998 54.840 0.239 0.000 0.819 86 L CB -0.086 42.120 42.059 0.245 0.000 1.176 86 L HN 0.495 nan 8.230 nan 0.000 0.435 87 I N 1.817 122.518 120.570 0.218 0.000 2.607 87 I HA 0.881 5.051 4.170 -0.000 0.000 0.305 87 I C 0.459 176.645 176.117 0.115 0.000 0.995 87 I CA -0.622 60.776 61.300 0.164 0.000 1.148 87 I CB 1.657 39.770 38.000 0.188 0.000 1.323 87 I HN 0.581 nan 8.210 nan 0.000 0.461 88 G N 2.040 110.828 108.800 -0.020 0.000 2.671 88 G HA2 0.348 4.307 3.960 -0.000 0.000 0.275 88 G HA3 0.348 4.307 3.960 -0.000 0.000 0.275 88 G C -0.636 173.962 174.900 -0.503 0.000 1.368 88 G CA -0.738 44.218 45.100 -0.241 0.000 1.044 88 G HN 0.738 nan 8.290 nan 0.000 0.543 89 S N -1.083 114.247 115.700 -0.616 0.000 2.552 89 S HA 0.378 4.848 4.470 -0.000 0.000 0.289 89 S C 1.705 176.204 174.600 -0.168 0.000 1.304 89 S CA 1.288 59.195 58.200 -0.488 0.000 1.063 89 S CB -0.078 62.964 63.200 -0.262 0.000 0.848 89 S HN 2.232 nan 8.310 nan 0.000 0.499 90 G N 3.554 112.331 108.800 -0.038 0.000 2.270 90 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.268 90 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.268 90 G C 0.145 175.060 174.900 0.025 0.000 0.982 90 G CA 0.824 45.931 45.100 0.013 0.000 0.628 90 G HN 0.744 nan 8.290 nan 0.000 0.544 91 E N -0.123 120.088 120.200 0.019 0.000 2.620 91 E HA 0.616 4.966 4.350 -0.000 0.000 0.255 91 E C 0.216 176.862 176.600 0.077 0.000 1.346 91 E CA 0.085 56.509 56.400 0.040 0.000 1.013 91 E CB 0.727 30.447 29.700 0.033 0.000 1.131 91 E HN 0.357 nan 8.360 nan 0.000 0.608 92 K N 0.209 120.650 120.400 0.068 0.000 2.597 92 K HA 0.353 4.673 4.320 -0.000 0.000 0.282 92 K C -2.272 174.362 176.600 0.056 0.000 0.975 92 K CA -0.446 55.881 56.287 0.067 0.000 0.867 92 K CB 2.102 34.625 32.500 0.039 0.000 1.465 92 K HN 0.414 nan 8.250 nan 0.000 0.417 93 D N 0.048 120.477 120.400 0.048 0.000 2.685 93 D HA 0.535 5.175 4.640 -0.000 0.000 0.236 93 D C -1.700 174.601 176.300 0.001 0.000 1.233 93 D CA -0.222 53.800 54.000 0.036 0.000 0.760 93 D CB 2.179 43.024 40.800 0.074 0.000 1.410 93 D HN 0.478 nan 8.370 nan 0.000 0.439 94 S N 0.062 115.750 115.700 -0.020 0.000 2.632 94 S HA 0.834 5.304 4.470 -0.000 0.000 0.289 94 S C -1.599 172.973 174.600 -0.047 0.000 1.115 94 S CA -0.736 57.425 58.200 -0.064 0.000 0.889 94 S CB 2.018 65.166 63.200 -0.087 0.000 1.116 94 S HN 0.507 nan 8.310 nan 0.000 0.486 95 V N 1.755 121.631 119.914 -0.063 0.000 2.777 95 V HA 0.681 4.801 4.120 -0.000 0.000 0.306 95 V C -1.343 174.774 176.094 0.038 0.000 1.112 95 V CA -0.054 62.247 62.300 0.002 0.000 0.917 95 V CB 2.109 33.967 31.823 0.058 0.000 1.018 95 V HN 0.917 nan 8.190 nan 0.000 0.426 96 T N 7.760 122.343 114.554 0.049 0.000 2.829 96 T HA 0.806 5.156 4.350 -0.000 0.000 0.280 96 T C -0.888 173.895 174.700 0.138 0.000 0.999 96 T CA -0.140 61.961 62.100 0.003 0.000 0.983 96 T CB 1.079 69.898 68.868 -0.082 0.000 0.968 96 T HN 0.758 nan 8.240 nan 0.000 0.446 97 F N -0.576 119.389 119.950 0.025 0.000 2.629 97 F HA 0.762 5.289 4.527 -0.000 0.000 0.316 97 F C -0.898 174.930 175.800 0.046 0.000 1.081 97 F CA -1.719 56.304 58.000 0.039 0.000 0.954 97 F CB 0.521 39.559 39.000 0.064 0.000 1.337 97 F HN 0.224 nan 8.300 nan 0.000 0.474 98 D N 1.255 121.742 120.400 0.146 0.000 2.339 98 D HA 0.299 4.939 4.640 -0.000 0.000 0.256 98 D C 1.112 177.459 176.300 0.079 0.000 1.214 98 D CA -0.063 53.966 54.000 0.048 0.000 0.877 98 D CB 1.787 42.629 40.800 0.069 0.000 1.111 98 D HN 0.482 nan 8.370 nan 0.000 0.478 99 V N 2.530 122.423 119.914 -0.035 0.000 2.546 99 V HA -0.282 3.838 4.120 -0.000 0.000 0.254 99 V C 2.254 178.377 176.094 0.047 0.000 1.076 99 V CA 2.145 64.441 62.300 -0.006 0.000 1.087 99 V CB -0.678 31.122 31.823 -0.039 0.000 0.674 99 V HN 0.674 nan 8.190 nan 0.000 0.470 100 S N 0.025 115.752 115.700 0.046 0.000 2.419 100 S HA -0.247 4.223 4.470 -0.000 0.000 0.235 100 S C 1.844 176.485 174.600 0.069 0.000 1.019 100 S CA 1.317 59.547 58.200 0.051 0.000 0.982 100 S CB -0.471 62.755 63.200 0.042 0.000 0.789 100 S HN 0.644 nan 8.310 nan 0.000 0.490 101 K N 0.637 121.092 120.400 0.092 0.000 2.280 101 K HA 0.108 4.428 4.320 -0.000 0.000 0.202 101 K C 0.298 176.934 176.600 0.060 0.000 1.047 101 K CA 0.497 56.836 56.287 0.086 0.000 0.942 101 K CB -0.388 32.178 32.500 0.109 0.000 0.739 101 K HN 0.437 nan 8.250 nan 0.000 0.457 102 L N 2.090 123.336 121.223 0.038 0.000 2.350 102 L HA 0.162 4.502 4.340 -0.000 0.000 0.275 102 L C -0.027 176.924 176.870 0.135 0.000 1.099 102 L CA -0.524 54.310 54.840 -0.009 0.000 0.808 102 L CB 0.981 42.977 42.059 -0.106 0.000 1.149 102 L HN 0.032 nan 8.230 nan 0.000 0.442 103 K N 2.266 122.835 120.400 0.282 0.000 2.450 103 K HA 0.367 4.687 4.320 -0.000 0.000 0.257 103 K C -0.543 176.175 176.600 0.197 0.000 0.953 103 K CA -0.762 55.642 56.287 0.195 0.000 0.844 103 K CB 2.016 34.607 32.500 0.151 0.000 1.103 103 K HN 0.470 nan 8.250 nan 0.000 0.429 104 E N 1.879 122.158 120.200 0.131 0.000 2.534 104 E HA -0.062 4.288 4.350 -0.000 0.000 0.264 104 E C 0.752 177.392 176.600 0.066 0.000 0.981 104 E CA 2.026 58.486 56.400 0.099 0.000 0.948 104 E CB 0.128 29.866 29.700 0.063 0.000 0.934 104 E HN 0.904 nan 8.360 nan 0.000 0.459 105 G N 3.431 112.258 108.800 0.046 0.000 2.345 105 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.218 105 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.218 105 G C 0.315 175.191 174.900 -0.041 0.000 1.058 105 G CA 0.267 45.371 45.100 0.006 0.000 0.632 105 G HN 0.663 nan 8.290 nan 0.000 0.508 106 E N 1.043 121.192 120.200 -0.085 0.000 2.371 106 E HA 0.559 4.909 4.350 -0.000 0.000 0.257 106 E C 0.213 176.586 176.600 -0.378 0.000 1.134 106 E CA -0.359 55.894 56.400 -0.245 0.000 0.919 106 E CB 0.338 29.830 29.700 -0.347 0.000 1.025 106 E HN 0.468 nan 8.360 nan 0.000 0.438 107 Q N 1.772 121.333 119.800 -0.398 0.000 2.274 107 Q HA 0.258 4.598 4.340 -0.000 0.000 0.256 107 Q C -1.426 174.306 176.000 -0.448 0.000 0.927 107 Q CA -0.293 55.327 55.803 -0.305 0.000 0.939 107 Q CB 0.999 29.640 28.738 -0.162 0.000 1.201 107 Q HN 0.401 nan 8.270 nan 0.000 0.426 108 Y N 1.538 121.850 120.300 0.020 0.000 2.393 108 Y HA 0.475 5.025 4.550 -0.000 0.000 0.341 108 Y C -0.070 175.848 175.900 0.031 0.000 0.988 108 Y CA -0.835 57.283 58.100 0.030 0.000 1.078 108 Y CB 1.460 39.945 38.460 0.043 0.000 1.203 108 Y HN 0.431 nan 8.280 nan 0.000 0.453 109 M N 4.856 124.584 119.600 0.212 0.000 2.393 109 M HA 0.398 4.878 4.480 -0.000 0.000 0.316 109 M C -1.182 175.216 176.300 0.163 0.000 1.087 109 M CA -0.760 54.617 55.300 0.129 0.000 0.937 109 M CB 1.702 34.372 32.600 0.116 0.000 1.668 109 M HN 0.633 nan 8.290 nan 0.000 0.438 110 F N 2.149 122.097 119.950 -0.002 0.000 2.522 110 F HA 0.968 5.495 4.527 -0.000 0.000 0.324 110 F C -1.170 174.546 175.800 -0.140 0.000 1.077 110 F CA -1.324 56.394 58.000 -0.470 0.000 0.944 110 F CB 1.172 39.731 39.000 -0.735 0.000 1.175 110 F HN 0.537 nan 8.300 nan 0.000 0.468 111 F N 0.212 120.172 119.950 0.017 0.000 2.807 111 F HA 0.530 5.057 4.527 -0.000 0.000 0.316 111 F C -1.612 174.386 175.800 0.330 0.000 1.162 111 F CA -1.976 56.180 58.000 0.260 0.000 0.910 111 F CB 0.304 39.350 39.000 0.078 0.000 1.314 111 F HN 0.846 nan 8.300 nan 0.000 0.454 112 C N 1.665 121.300 119.300 0.559 0.000 2.330 112 C HA 0.626 5.086 4.460 -0.000 0.000 0.344 112 C C 1.424 176.681 174.990 0.445 0.000 1.273 112 C CA 0.632 59.911 59.018 0.435 0.000 1.879 112 C CB 0.417 28.364 27.740 0.344 0.000 2.376 112 C HN 1.033 nan 8.230 nan 0.000 0.534 113 T N 2.217 116.985 114.554 0.355 0.000 3.122 113 T HA 0.164 4.514 4.350 -0.000 0.000 0.250 113 T C 0.162 174.899 174.700 0.062 0.000 1.067 113 T CA -0.191 62.072 62.100 0.270 0.000 0.966 113 T CB -0.380 68.642 68.868 0.256 0.000 1.002 113 T HN 0.615 nan 8.240 nan 0.000 0.542 114 F N 3.667 123.556 119.950 -0.101 0.000 2.538 114 F HA 0.360 4.887 4.527 -0.000 0.000 0.371 114 F C -2.316 173.093 175.800 -0.652 0.000 1.087 114 F CA -2.682 54.989 58.000 -0.549 0.000 1.250 114 F CB 0.405 39.027 39.000 -0.630 0.000 1.110 114 F HN -0.050 nan 8.300 nan 0.000 0.570 115 P HA -0.015 nan 4.420 nan 0.000 0.252 115 P C 0.517 177.718 177.300 -0.165 0.000 1.136 115 P CA 2.097 64.826 63.100 -0.617 0.000 0.778 115 P CB -0.166 31.053 31.700 -0.803 0.000 0.722 116 G N 2.433 111.211 108.800 -0.037 0.000 2.234 116 G HA2 -0.354 3.605 3.960 -0.000 0.000 0.260 116 G HA3 -0.354 3.605 3.960 -0.000 0.000 0.260 116 G C 1.091 176.132 174.900 0.235 0.000 0.987 116 G CA 0.398 45.557 45.100 0.098 0.000 0.625 116 G HN 0.657 nan 8.290 nan 0.000 0.532 117 H N 1.055 120.190 119.070 0.109 0.000 2.423 117 H HA -0.029 4.526 4.556 -0.000 0.000 0.297 117 H C 2.929 178.296 175.328 0.065 0.000 1.075 117 H CA 1.293 57.403 56.048 0.102 0.000 1.342 117 H CB 0.088 29.957 29.762 0.179 0.000 1.395 117 H HN 0.650 nan 8.280 nan 0.000 0.530 118 S N 0.997 116.818 115.700 0.203 0.000 2.465 118 S HA -0.147 4.323 4.470 -0.000 0.000 0.241 118 S C 2.296 176.927 174.600 0.053 0.000 1.000 118 S CA 0.613 58.889 58.200 0.127 0.000 0.964 118 S CB -0.233 62.986 63.200 0.032 0.000 0.763 118 S HN 0.452 nan 8.310 nan 0.000 0.512 119 A N 1.734 124.583 122.820 0.047 0.000 1.883 119 A HA 0.114 4.434 4.320 -0.000 0.000 0.217 119 A C 2.263 179.854 177.584 0.011 0.000 1.186 119 A CA 1.507 53.554 52.037 0.016 0.000 0.624 119 A CB -0.547 18.466 19.000 0.022 0.000 0.822 119 A HN 0.558 nan 8.150 nan 0.000 0.444 120 L N -1.978 119.252 121.223 0.012 0.000 2.500 120 L HA 0.241 4.581 4.340 -0.000 0.000 0.219 120 L C 0.659 177.536 176.870 0.011 0.000 1.057 120 L CA 0.040 54.877 54.840 -0.006 0.000 0.854 120 L CB 0.022 42.055 42.059 -0.043 0.000 1.078 120 L HN 0.294 nan 8.230 nan 0.000 0.480 121 M N 2.939 122.541 119.600 0.003 0.000 2.923 121 M HA 0.181 4.661 4.480 -0.000 0.000 0.311 121 M C -0.588 175.920 176.300 0.346 0.000 1.376 121 M CA 0.214 55.533 55.300 0.032 0.000 1.468 121 M CB -0.077 32.291 32.600 -0.387 0.000 1.151 121 M HN -0.024 nan 8.290 nan 0.000 0.517 122 K N 1.077 121.652 120.400 0.291 0.000 2.575 122 K HA 0.896 5.216 4.320 -0.000 0.000 0.279 122 K C -1.328 175.117 176.600 -0.257 0.000 0.969 122 K CA -0.605 55.742 56.287 0.100 0.000 0.868 122 K CB 1.834 34.372 32.500 0.063 0.000 1.457 122 K HN 0.464 nan 8.250 nan 0.000 0.426 123 G N -0.042 108.211 108.800 -0.913 0.000 2.600 123 G HA2 0.521 4.481 3.960 -0.000 0.000 0.293 123 G HA3 0.521 4.481 3.960 -0.000 0.000 0.293 123 G C -1.402 172.969 174.900 -0.881 0.000 1.408 123 G CA -0.342 44.194 45.100 -0.940 0.000 0.782 123 G HN 0.893 nan 8.290 nan 0.000 0.482 124 T N -1.725 112.643 114.554 -0.309 0.000 2.902 124 T HA 0.699 5.049 4.350 -0.000 0.000 0.283 124 T C -0.421 174.416 174.700 0.228 0.000 1.009 124 T CA -0.633 61.447 62.100 -0.034 0.000 1.051 124 T CB 1.778 70.654 68.868 0.013 0.000 0.999 124 T HN 0.834 nan 8.240 nan 0.000 0.474 125 L N 2.376 123.771 121.223 0.286 0.000 2.325 125 L HA 0.629 4.969 4.340 -0.000 0.000 0.281 125 L C -0.742 176.267 176.870 0.231 0.000 1.004 125 L CA -0.284 54.742 54.840 0.311 0.000 0.823 125 L CB 1.687 43.957 42.059 0.351 0.000 1.236 125 L HN 0.873 nan 8.230 nan 0.000 0.415 126 T N 5.576 120.219 114.554 0.148 0.000 2.856 126 T HA 0.373 4.722 4.350 -0.000 0.000 0.283 126 T C -0.771 173.970 174.700 0.068 0.000 1.008 126 T CA -0.458 61.717 62.100 0.124 0.000 0.997 126 T CB 1.852 70.771 68.868 0.086 0.000 0.992 126 T HN 0.414 nan 8.240 nan 0.000 0.454 127 L N 5.024 126.303 121.223 0.094 0.000 2.272 127 L HA 0.496 4.836 4.340 -0.000 0.000 0.284 127 L C 0.138 177.031 176.870 0.040 0.000 1.045 127 L CA -0.363 54.506 54.840 0.048 0.000 0.842 127 L CB -0.039 42.074 42.059 0.090 0.000 1.224 127 L HN 0.783 nan 8.230 nan 0.000 0.430 128 K N 0.000 120.410 120.400 0.017 0.000 2.780 128 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 128 K CA 0.000 56.299 56.287 0.020 0.000 0.838 128 K CB 0.000 32.512 32.500 0.020 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543