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 2iz8_1_C DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSAQNRKYTI KVEVPKVATQ TVGGVELPVA AWRSYLNMEL TIPIFATNSD DATA SEQUENCE CELIVKAMQG LLKDGNPIPS AIAANSGIY 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 0.000 177.631 177.584 0.078 0.000 1.274 1 A CA 0.000 52.071 52.037 0.057 0.000 0.836 1 A CB 0.000 19.030 19.000 0.051 0.000 0.831 2 S N 0.008 115.764 115.700 0.094 0.000 2.669 2 S HA 0.452 4.922 4.470 0.000 0.000 0.304 2 S C -0.679 174.012 174.600 0.151 0.000 1.021 2 S CA 0.219 58.500 58.200 0.135 0.000 0.854 2 S CB 0.635 63.921 63.200 0.144 0.000 1.048 2 S HN 1.872 nan 8.310 nan 0.000 0.452 3 N N 2.075 120.893 118.700 0.197 0.000 2.171 3 N HA 0.164 4.904 4.740 0.000 0.000 0.212 3 N C -0.235 175.497 175.510 0.370 0.000 1.184 3 N CA -0.176 53.003 53.050 0.215 0.000 0.888 3 N CB -0.013 38.573 38.487 0.165 0.000 1.038 3 N HN 0.369 nan 8.380 nan 0.000 0.517 4 F N 3.302 123.348 119.950 0.161 0.000 2.640 4 F HA 0.407 4.934 4.527 0.000 0.000 0.354 4 F C 0.026 175.927 175.800 0.169 0.000 1.213 4 F CA -0.809 57.263 58.000 0.121 0.000 1.314 4 F CB -0.868 38.086 39.000 -0.077 0.000 1.679 4 F HN 0.067 nan 8.300 nan 0.000 0.622 5 T N -0.199 114.533 114.554 0.297 0.000 2.858 5 T HA 0.331 4.681 4.350 0.000 0.000 0.285 5 T C -0.453 174.485 174.700 0.397 0.000 1.052 5 T CA -1.000 61.206 62.100 0.178 0.000 1.009 5 T CB 1.496 70.457 68.868 0.154 0.000 1.241 5 T HN 0.385 nan 8.240 nan 0.000 0.542 6 Q N 0.454 120.373 119.800 0.197 0.000 2.352 6 Q HA 0.506 4.846 4.340 0.000 0.000 0.260 6 Q C -1.276 174.849 176.000 0.209 0.000 0.976 6 Q CA -0.565 55.328 55.803 0.150 0.000 0.881 6 Q CB 0.177 28.933 28.738 0.030 0.000 1.235 6 Q HN 0.662 nan 8.270 nan 0.000 0.419 7 F N -0.171 119.764 119.950 -0.025 0.000 2.713 7 F HA 0.521 5.048 4.527 -0.000 0.000 0.311 7 F C -1.808 173.927 175.800 -0.109 0.000 1.141 7 F CA -1.341 56.610 58.000 -0.081 0.000 0.939 7 F CB 0.710 39.631 39.000 -0.132 0.000 1.325 7 F HN 0.128 nan 8.300 nan 0.000 0.453 8 V N 3.586 123.567 119.914 0.111 0.000 2.405 8 V HA 0.106 4.226 4.120 0.000 0.000 0.264 8 V C 0.677 176.795 176.094 0.040 0.000 1.048 8 V CA -0.150 62.136 62.300 -0.024 0.000 0.966 8 V CB 0.572 32.394 31.823 -0.002 0.000 1.015 8 V HN 0.890 nan 8.190 nan 0.000 0.477 9 L N 6.581 127.707 121.223 -0.163 0.000 2.102 9 L HA 0.227 4.567 4.340 0.000 0.000 0.202 9 L C 0.762 177.597 176.870 -0.058 0.000 1.076 9 L CA 1.802 56.598 54.840 -0.073 0.000 0.761 9 L CB 0.417 42.350 42.059 -0.211 0.000 0.921 9 L HN 0.425 nan 8.230 nan 0.000 0.444 10 V N 0.943 120.772 119.914 -0.143 0.000 2.448 10 V HA 0.330 4.450 4.120 0.000 0.000 0.295 10 V C -1.104 174.941 176.094 -0.082 0.000 1.025 10 V CA -0.884 61.359 62.300 -0.095 0.000 0.859 10 V CB 1.404 33.148 31.823 -0.131 0.000 0.988 10 V HN 0.120 nan 8.190 nan 0.000 0.431 11 D N 3.848 124.223 120.400 -0.041 0.000 2.412 11 D HA 0.260 4.900 4.640 0.000 0.000 0.224 11 D C -0.104 176.179 176.300 -0.028 0.000 1.093 11 D CA -0.240 53.739 54.000 -0.035 0.000 0.850 11 D CB 0.742 41.531 40.800 -0.019 0.000 1.046 11 D HN 0.420 nan 8.370 nan 0.000 0.507 12 N N 3.111 121.790 118.700 -0.035 0.000 2.761 12 N HA 0.285 5.025 4.740 0.000 0.000 0.317 12 N C 1.020 176.517 175.510 -0.022 0.000 1.546 12 N CA 0.183 53.218 53.050 -0.025 0.000 1.015 12 N CB 0.979 39.449 38.487 -0.029 0.000 1.343 12 N HN 0.741 nan 8.380 nan 0.000 0.504 13 G N 1.103 109.892 108.800 -0.018 0.000 3.377 13 G HA2 -0.330 3.630 3.960 0.000 0.000 0.304 13 G HA3 -0.330 3.630 3.960 0.000 0.000 0.304 13 G C 0.596 175.485 174.900 -0.019 0.000 1.366 13 G CA 0.310 45.400 45.100 -0.015 0.000 1.020 13 G HN 0.566 nan 8.290 nan 0.000 0.621 14 G N -0.549 108.239 108.800 -0.020 0.000 3.873 14 G HA2 0.580 4.540 3.960 0.000 0.000 0.232 14 G HA3 0.580 4.540 3.960 0.000 0.000 0.232 14 G C 0.154 175.038 174.900 -0.026 0.000 1.097 14 G CA 1.432 46.519 45.100 -0.022 0.000 0.889 14 G HN 1.853 nan 8.290 nan 0.000 0.532 15 T N -2.775 111.763 114.554 -0.026 0.000 3.066 15 T HA 0.557 4.907 4.350 0.000 0.000 0.318 15 T C 0.656 175.338 174.700 -0.031 0.000 0.979 15 T CA 0.081 62.164 62.100 -0.028 0.000 1.025 15 T CB 1.294 70.150 68.868 -0.020 0.000 1.002 15 T HN 1.346 nan 8.240 nan 0.000 0.453 16 G N 2.250 111.026 108.800 -0.041 0.000 2.192 16 G HA2 -0.149 3.811 3.960 0.000 0.000 0.193 16 G HA3 -0.149 3.811 3.960 0.000 0.000 0.193 16 G C -0.419 174.438 174.900 -0.071 0.000 0.999 16 G CA -0.580 44.492 45.100 -0.046 0.000 0.659 16 G HN 0.769 nan 8.290 nan 0.000 0.503 17 D N 0.773 121.128 120.400 -0.076 0.000 2.487 17 D HA 0.380 5.020 4.640 0.000 0.000 0.243 17 D C 0.668 176.874 176.300 -0.156 0.000 1.154 17 D CA 0.277 54.217 54.000 -0.100 0.000 0.876 17 D CB 1.576 42.329 40.800 -0.079 0.000 1.161 17 D HN 0.171 nan 8.370 nan 0.000 0.478 18 V N 3.551 123.325 119.914 -0.232 0.000 2.385 18 V HA 0.211 4.331 4.120 0.000 0.000 0.269 18 V C 0.655 176.544 176.094 -0.341 0.000 1.043 18 V CA -0.206 61.867 62.300 -0.377 0.000 0.906 18 V CB 1.229 32.626 31.823 -0.710 0.000 0.995 18 V HN 0.486 nan 8.190 nan 0.000 0.467 19 T N 4.794 119.175 114.554 -0.289 0.000 2.824 19 T HA 0.552 4.902 4.350 0.000 0.000 0.280 19 T C -0.452 174.063 174.700 -0.309 0.000 0.995 19 T CA -0.271 61.664 62.100 -0.275 0.000 1.009 19 T CB 1.857 70.619 68.868 -0.176 0.000 0.955 19 T HN 0.358 nan 8.240 nan 0.000 0.452 20 V N 2.458 122.107 119.914 -0.440 0.000 2.555 20 V HA 0.847 4.967 4.120 0.000 0.000 0.302 20 V C -0.328 175.631 176.094 -0.224 0.000 1.038 20 V CA -0.482 61.599 62.300 -0.365 0.000 0.887 20 V CB 1.556 33.040 31.823 -0.565 0.000 0.991 20 V HN 1.091 nan 8.190 nan 0.000 0.434 21 A N 7.066 129.873 122.820 -0.022 0.000 2.423 21 A HA 0.982 5.302 4.320 0.000 0.000 0.304 21 A C -2.932 174.648 177.584 -0.007 0.000 1.104 21 A CA -2.038 50.018 52.037 0.032 0.000 0.757 21 A CB 1.843 20.814 19.000 -0.049 0.000 1.313 21 A HN 0.636 nan 8.150 nan 0.000 0.423 22 P HA 0.071 nan 4.420 nan 0.000 0.267 22 P C 0.627 177.724 177.300 -0.338 0.000 1.201 22 P CA 0.914 63.534 63.100 -0.799 0.000 0.775 22 P CB 0.894 31.764 31.700 -1.383 0.000 0.854 23 S N 0.519 116.111 115.700 -0.181 0.000 2.917 23 S HA 0.130 4.600 4.470 0.000 0.000 0.269 23 S C 0.107 174.744 174.600 0.062 0.000 1.072 23 S CA -0.135 58.048 58.200 -0.029 0.000 0.967 23 S CB -0.055 63.151 63.200 0.009 0.000 0.906 23 S HN 0.611 nan 8.310 nan 0.000 0.463 24 N N -0.706 118.083 118.700 0.148 0.000 2.636 24 N HA 0.292 5.032 4.740 0.000 0.000 0.261 24 N C -2.231 173.399 175.510 0.200 0.000 1.195 24 N CA -0.503 52.649 53.050 0.170 0.000 0.902 24 N CB 1.384 39.930 38.487 0.098 0.000 1.627 24 N HN 0.300 nan 8.380 nan 0.000 0.491 25 F N 2.329 122.240 119.950 -0.065 0.000 2.708 25 F HA 0.517 5.044 4.527 0.000 0.000 0.344 25 F C -1.075 174.633 175.800 -0.154 0.000 1.447 25 F CA -0.511 57.336 58.000 -0.255 0.000 1.140 25 F CB 0.558 39.235 39.000 -0.538 0.000 1.657 25 F HN 0.570 nan 8.300 nan 0.000 0.598 26 A N 2.175 125.077 122.820 0.136 0.000 2.330 26 A HA 0.497 4.817 4.320 0.000 0.000 0.327 26 A C 0.295 177.890 177.584 0.018 0.000 1.155 26 A CA -0.482 51.563 52.037 0.013 0.000 0.803 26 A CB 0.638 19.648 19.000 0.018 0.000 1.208 26 A HN 0.851 nan 8.150 nan 0.000 0.477 27 N N 0.419 119.091 118.700 -0.048 0.000 2.776 27 N HA -0.178 4.562 4.740 0.000 0.000 0.250 27 N C 0.743 176.252 175.510 -0.001 0.000 1.112 27 N CA 1.941 54.974 53.050 -0.029 0.000 0.733 27 N CB -1.110 37.378 38.487 0.000 0.000 1.097 27 N HN 2.157 nan 8.380 nan 0.000 0.558 28 G N -1.949 106.847 108.800 -0.007 0.000 2.143 28 G HA2 -0.258 3.702 3.960 0.000 0.000 0.248 28 G HA3 -0.258 3.702 3.960 0.000 0.000 0.248 28 G C -0.145 174.899 174.900 0.241 0.000 0.991 28 G CA 0.253 45.422 45.100 0.116 0.000 0.689 28 G HN 0.559 nan 8.290 nan 0.000 0.522 29 V N 0.752 120.816 119.914 0.250 0.000 2.325 29 V HA 0.744 4.864 4.120 0.000 0.000 0.280 29 V C 0.703 176.814 176.094 0.028 0.000 1.016 29 V CA -0.557 61.822 62.300 0.131 0.000 0.818 29 V CB 1.106 32.986 31.823 0.096 0.000 1.019 29 V HN 1.083 nan 8.190 nan 0.000 0.434 30 A N 4.055 126.683 122.820 -0.320 0.000 2.440 30 A HA 0.618 4.938 4.320 0.000 0.000 0.251 30 A C 0.079 177.514 177.584 -0.248 0.000 1.089 30 A CA -0.076 51.469 52.037 -0.820 0.000 0.779 30 A CB 0.443 18.693 19.000 -1.251 0.000 1.022 30 A HN 0.864 nan 8.150 nan 0.000 0.492 31 E N 2.482 122.566 120.200 -0.194 0.000 2.256 31 E HA 0.424 4.774 4.350 0.000 0.000 0.268 31 E C -1.623 175.013 176.600 0.060 0.000 0.877 31 E CA -0.546 55.907 56.400 0.087 0.000 0.757 31 E CB 1.160 30.920 29.700 0.099 0.000 1.183 31 E HN 0.755 nan 8.360 nan 0.000 0.418 32 W N 5.026 126.409 121.300 0.139 0.000 2.666 32 W HA 0.541 5.201 4.660 -0.000 0.000 0.334 32 W C -0.512 176.011 176.519 0.006 0.000 1.051 32 W CA -0.799 56.575 57.345 0.047 0.000 1.224 32 W CB 1.802 31.283 29.460 0.035 0.000 1.405 32 W HN 0.379 nan 8.180 nan 0.000 0.513 33 I N 1.893 122.568 120.570 0.176 0.000 2.802 33 I HA 0.120 4.290 4.170 0.000 0.000 0.298 33 I C 0.522 176.661 176.117 0.037 0.000 1.176 33 I CA -0.712 60.646 61.300 0.098 0.000 1.025 33 I CB 1.908 39.948 38.000 0.068 0.000 1.243 33 I HN 0.335 nan 8.210 nan 0.000 0.424 34 S N 3.439 119.160 115.700 0.035 0.000 2.634 34 S HA 0.431 4.901 4.470 0.000 0.000 0.261 34 S C 0.340 174.935 174.600 -0.007 0.000 1.271 34 S CA -0.335 57.853 58.200 -0.020 0.000 0.985 34 S CB 1.499 64.692 63.200 -0.011 0.000 0.968 34 S HN 0.607 nan 8.310 nan 0.000 0.568 35 S N 0.658 116.341 115.700 -0.030 0.000 2.655 35 S HA 0.454 4.924 4.470 0.000 0.000 0.265 35 S C 0.107 174.703 174.600 -0.007 0.000 1.240 35 S CA -0.249 57.939 58.200 -0.020 0.000 0.986 35 S CB -0.729 62.452 63.200 -0.033 0.000 0.985 35 S HN 0.852 nan 8.310 nan 0.000 0.562 36 N N -0.223 118.473 118.700 -0.008 0.000 6.584 36 N HA -0.175 4.565 4.740 0.000 0.000 0.411 36 N C -0.873 174.637 175.510 -0.000 0.000 0.981 36 N CA 0.774 53.821 53.050 -0.005 0.000 1.762 36 N CB -1.118 37.365 38.487 -0.006 0.000 0.760 36 N HN 0.716 nan 8.380 nan 0.000 0.447 37 S N 0.952 116.651 115.700 -0.003 0.000 3.545 37 S HA -0.179 4.291 4.470 0.000 0.000 0.421 37 S C 1.535 176.135 174.600 -0.000 0.000 1.160 37 S CA 0.630 58.828 58.200 -0.004 0.000 1.002 37 S CB 0.445 63.640 63.200 -0.009 0.000 0.703 37 S HN 0.585 nan 8.310 nan 0.000 0.505 38 R N 3.867 124.369 120.500 0.004 0.000 2.170 38 R HA -0.147 4.193 4.340 0.000 0.000 0.242 38 R C 2.222 178.522 176.300 0.000 0.000 1.145 38 R CA 2.114 58.219 56.100 0.009 0.000 0.984 38 R CB -1.016 29.292 30.300 0.013 0.000 0.869 38 R HN 0.769 nan 8.270 nan 0.000 0.455 39 S N -0.728 114.968 115.700 -0.007 0.000 2.447 39 S HA -0.128 4.342 4.470 0.000 0.000 0.233 39 S C 1.185 175.760 174.600 -0.042 0.000 1.006 39 S CA 0.964 59.154 58.200 -0.018 0.000 0.957 39 S CB -0.112 63.078 63.200 -0.016 0.000 0.773 39 S HN 0.578 nan 8.310 nan 0.000 0.507 40 Q N 0.601 120.377 119.800 -0.041 0.000 2.157 40 Q HA 0.548 4.888 4.340 0.000 0.000 0.229 40 Q C -0.005 175.967 176.000 -0.045 0.000 0.827 40 Q CA -0.178 55.584 55.803 -0.069 0.000 1.055 40 Q CB 1.033 29.738 28.738 -0.056 0.000 1.157 40 Q HN 0.612 nan 8.270 nan 0.000 0.482 41 A N 0.307 123.116 122.820 -0.018 0.000 2.302 41 A HA 0.508 4.828 4.320 0.000 0.000 0.285 41 A C -0.981 176.622 177.584 0.033 0.000 1.105 41 A CA -0.329 51.739 52.037 0.051 0.000 0.816 41 A CB 0.357 19.387 19.000 0.051 0.000 1.067 41 A HN 0.185 nan 8.150 nan 0.000 0.489 42 Y N 0.538 120.800 120.300 -0.064 0.000 2.301 42 Y HA 0.488 5.038 4.550 0.000 0.000 0.328 42 Y C 0.702 176.583 175.900 -0.032 0.000 1.242 42 Y CA 0.384 58.445 58.100 -0.066 0.000 1.323 42 Y CB 1.016 39.428 38.460 -0.080 0.000 1.266 42 Y HN 0.670 nan 8.280 nan 0.000 0.527 43 K N 1.282 121.754 120.400 0.120 0.000 2.501 43 K HA 0.726 5.046 4.320 0.000 0.000 0.252 43 K C -2.360 174.330 176.600 0.150 0.000 0.934 43 K CA -0.577 55.786 56.287 0.126 0.000 0.797 43 K CB 1.623 34.174 32.500 0.085 0.000 1.270 43 K HN 0.477 nan 8.250 nan 0.000 0.431 44 V N 2.636 122.688 119.914 0.230 0.000 2.638 44 V HA 0.509 4.629 4.120 0.000 0.000 0.306 44 V C -0.578 175.765 176.094 0.413 0.000 1.052 44 V CA -0.667 61.791 62.300 0.263 0.000 0.885 44 V CB 1.782 33.729 31.823 0.207 0.000 0.999 44 V HN 0.992 nan 8.190 nan 0.000 0.424 45 T N 0.490 115.237 114.554 0.321 0.000 2.906 45 T HA 0.778 5.128 4.350 0.000 0.000 0.295 45 T C -0.850 174.026 174.700 0.293 0.000 1.061 45 T CA -0.758 61.539 62.100 0.329 0.000 1.000 45 T CB 1.785 70.777 68.868 0.206 0.000 1.103 45 T HN 0.986 nan 8.240 nan 0.000 0.486 46 C N 2.389 121.865 119.300 0.293 0.000 3.082 46 C HA 0.926 5.386 4.460 0.000 0.000 0.324 46 C C -1.036 174.039 174.990 0.141 0.000 1.210 46 C CA 0.269 59.428 59.018 0.235 0.000 1.366 46 C CB 0.708 28.634 27.740 0.310 0.000 1.756 46 C HN 1.617 nan 8.230 nan 0.000 0.485 47 S N 3.214 118.984 115.700 0.116 0.000 2.565 47 S HA 0.841 5.311 4.470 0.000 0.000 0.269 47 S C -1.683 172.890 174.600 -0.045 0.000 1.153 47 S CA -0.588 57.641 58.200 0.048 0.000 0.835 47 S CB 1.223 64.455 63.200 0.054 0.000 1.122 47 S HN 1.375 nan 8.310 nan 0.000 0.462 48 V N 1.779 121.609 119.914 -0.140 0.000 2.709 48 V HA 0.856 4.976 4.120 0.000 0.000 0.308 48 V C -0.292 175.687 176.094 -0.192 0.000 1.062 48 V CA -0.832 61.264 62.300 -0.339 0.000 0.901 48 V CB 1.622 33.083 31.823 -0.603 0.000 1.003 48 V HN 1.201 nan 8.190 nan 0.000 0.425 49 R N 2.242 122.640 120.500 -0.171 0.000 2.799 49 R HA 0.715 5.055 4.340 0.000 0.000 0.270 49 R C -1.094 175.153 176.300 -0.089 0.000 1.010 49 R CA -1.054 54.986 56.100 -0.099 0.000 0.916 49 R CB 1.886 32.153 30.300 -0.056 0.000 1.228 49 R HN 0.474 nan 8.270 nan 0.000 0.469 50 Q N 1.475 121.236 119.800 -0.065 0.000 2.553 50 Q HA 0.106 4.446 4.340 0.000 0.000 0.221 50 Q C 0.543 176.523 176.000 -0.034 0.000 1.219 50 Q CA 0.197 55.969 55.803 -0.053 0.000 0.955 50 Q CB 0.851 29.559 28.738 -0.049 0.000 1.399 50 Q HN 0.824 nan 8.270 nan 0.000 0.551 51 S N 1.368 117.053 115.700 -0.026 0.000 2.359 51 S HA -0.129 4.341 4.470 0.000 0.000 0.224 51 S C 0.984 175.580 174.600 -0.005 0.000 1.035 51 S CA 1.022 59.216 58.200 -0.010 0.000 1.018 51 S CB -0.244 62.958 63.200 0.003 0.000 0.876 51 S HN 0.627 nan 8.310 nan 0.000 0.448 52 S N -0.600 115.097 115.700 -0.006 0.000 2.851 52 S HA 0.833 5.303 4.470 0.000 0.000 0.313 52 S C 1.018 175.611 174.600 -0.011 0.000 1.163 52 S CA -0.307 57.892 58.200 -0.002 0.000 0.850 52 S CB 0.830 64.036 63.200 0.011 0.000 1.245 52 S HN 0.590 nan 8.310 nan 0.000 0.558 53 A N 0.473 123.290 122.820 -0.006 0.000 1.898 53 A HA -0.000 4.320 4.320 0.000 0.000 0.216 53 A C 2.021 179.582 177.584 -0.038 0.000 1.181 53 A CA 1.401 53.429 52.037 -0.016 0.000 0.620 53 A CB -0.913 18.088 19.000 0.001 0.000 0.819 53 A HN 0.794 nan 8.150 nan 0.000 0.442 54 Q N -0.571 119.219 119.800 -0.016 0.000 2.319 54 Q HA 0.148 4.488 4.340 0.000 0.000 0.202 54 Q C -0.661 175.311 176.000 -0.046 0.000 0.896 54 Q CA -0.020 55.756 55.803 -0.044 0.000 0.942 54 Q CB 0.226 29.018 28.738 0.091 0.000 1.083 54 Q HN 0.486 nan 8.270 nan 0.000 0.510 55 N N 1.049 119.737 118.700 -0.020 0.000 2.269 55 N HA 0.376 5.116 4.740 0.000 0.000 0.304 55 N C -0.892 174.608 175.510 -0.016 0.000 1.072 55 N CA -0.441 52.607 53.050 -0.004 0.000 0.802 55 N CB 1.904 40.406 38.487 0.025 0.000 1.348 55 N HN -0.035 nan 8.380 nan 0.000 0.484 56 R N 0.788 121.286 120.500 -0.003 0.000 2.664 56 R HA 0.449 4.789 4.340 0.000 0.000 0.286 56 R C -0.504 175.805 176.300 0.015 0.000 0.967 56 R CA -0.687 55.398 56.100 -0.026 0.000 0.933 56 R CB 2.252 32.531 30.300 -0.035 0.000 1.146 56 R HN 0.476 nan 8.270 nan 0.000 0.468 57 K N 2.623 123.003 120.400 -0.034 0.000 2.541 57 K HA 0.262 4.582 4.320 0.000 0.000 0.250 57 K C -1.589 175.009 176.600 -0.002 0.000 0.950 57 K CA -0.544 55.766 56.287 0.039 0.000 0.805 57 K CB 0.996 33.516 32.500 0.032 0.000 1.166 57 K HN 0.380 nan 8.250 nan 0.000 0.430 58 Y N 1.312 121.625 120.300 0.022 0.000 2.299 58 Y HA 0.289 4.839 4.550 0.000 0.000 0.326 58 Y C 0.244 176.163 175.900 0.033 0.000 1.164 58 Y CA -0.153 57.964 58.100 0.028 0.000 1.234 58 Y CB 2.154 40.628 38.460 0.023 0.000 1.219 58 Y HN 0.406 nan 8.280 nan 0.000 0.497 59 T N 5.109 119.769 114.554 0.177 0.000 2.930 59 T HA 0.543 4.893 4.350 0.000 0.000 0.313 59 T C -0.492 174.291 174.700 0.139 0.000 1.019 59 T CA -0.490 61.688 62.100 0.129 0.000 1.004 59 T CB -0.018 68.903 68.868 0.088 0.000 0.987 59 T HN 0.350 nan 8.240 nan 0.000 0.456 60 I N 2.942 123.589 120.570 0.128 0.000 2.493 60 I HA 0.550 4.720 4.170 0.000 0.000 0.298 60 I C 0.011 176.195 176.117 0.111 0.000 0.998 60 I CA -0.907 60.466 61.300 0.122 0.000 1.137 60 I CB 1.776 39.830 38.000 0.091 0.000 1.310 60 I HN 0.251 nan 8.210 nan 0.000 0.445 61 K N 4.681 125.156 120.400 0.126 0.000 2.468 61 K HA 0.751 5.071 4.320 0.000 0.000 0.252 61 K C -1.608 175.065 176.600 0.122 0.000 0.932 61 K CA -0.734 55.629 56.287 0.127 0.000 0.794 61 K CB 3.169 35.754 32.500 0.142 0.000 1.241 61 K HN 0.243 nan 8.250 nan 0.000 0.428 62 V N 1.796 121.771 119.914 0.100 0.000 2.876 62 V HA 0.383 4.503 4.120 0.000 0.000 0.312 62 V C -0.924 175.175 176.094 0.008 0.000 1.085 62 V CA -0.827 61.517 62.300 0.074 0.000 0.945 62 V CB 2.173 34.039 31.823 0.071 0.000 1.017 62 V HN 0.746 nan 8.190 nan 0.000 0.428 63 E N 1.930 122.099 120.200 -0.052 0.000 2.241 63 E HA 0.608 4.958 4.350 0.000 0.000 0.263 63 E C -1.648 174.781 176.600 -0.285 0.000 0.882 63 E CA -0.484 55.774 56.400 -0.237 0.000 0.769 63 E CB 2.513 32.064 29.700 -0.248 0.000 1.185 63 E HN 0.456 nan 8.360 nan 0.000 0.415 64 V N 5.262 124.969 119.914 -0.346 0.000 2.357 64 V HA 0.432 4.552 4.120 0.000 0.000 0.284 64 V C -2.160 173.632 176.094 -0.504 0.000 1.018 64 V CA -1.645 60.366 62.300 -0.482 0.000 0.841 64 V CB 1.213 32.908 31.823 -0.213 0.000 0.991 64 V HN 0.566 nan 8.190 nan 0.000 0.437 65 P HA 0.448 nan 4.420 nan 0.000 0.287 65 P C -1.362 175.559 177.300 -0.632 0.000 1.279 65 P CA -1.025 61.742 63.100 -0.555 0.000 0.867 65 P CB 2.129 33.555 31.700 -0.458 0.000 1.127 66 K N 2.099 121.995 120.400 -0.839 0.000 2.299 66 K HA 0.278 4.598 4.320 0.000 0.000 0.268 66 K C -0.920 175.343 176.600 -0.562 0.000 1.075 66 K CA -0.720 54.985 56.287 -0.971 0.000 0.936 66 K CB -0.665 30.604 32.500 -2.051 0.000 1.228 66 K HN 0.123 nan 8.250 nan 0.000 0.454 67 V N 3.818 123.525 119.914 -0.344 0.000 2.493 67 V HA 0.418 4.538 4.120 0.000 0.000 0.292 67 V C 0.365 176.357 176.094 -0.170 0.000 1.016 67 V CA 0.480 62.655 62.300 -0.208 0.000 1.097 67 V CB -0.043 31.707 31.823 -0.121 0.000 0.947 67 V HN 0.872 nan 8.190 nan 0.000 0.479 68 A N 4.276 127.012 122.820 -0.139 0.000 2.609 68 A HA 0.798 5.118 4.320 0.000 0.000 0.291 68 A C -0.400 177.148 177.584 -0.061 0.000 1.096 68 A CA -0.652 51.329 52.037 -0.093 0.000 0.684 68 A CB 1.822 20.764 19.000 -0.098 0.000 1.282 68 A HN 0.575 nan 8.150 nan 0.000 0.412 69 T N 1.733 116.264 114.554 -0.038 0.000 2.767 69 T HA 0.480 4.830 4.350 0.000 0.000 0.284 69 T C -0.285 174.405 174.700 -0.016 0.000 0.973 69 T CA -0.116 61.969 62.100 -0.025 0.000 0.996 69 T CB 0.987 69.845 68.868 -0.017 0.000 0.927 69 T HN 0.590 nan 8.240 nan 0.000 0.456 70 Q N 2.800 122.593 119.800 -0.013 0.000 2.340 70 Q HA 0.347 4.687 4.340 0.000 0.000 0.259 70 Q C -0.982 175.017 176.000 -0.001 0.000 0.964 70 Q CA -0.439 55.361 55.803 -0.004 0.000 0.900 70 Q CB 0.767 29.504 28.738 -0.002 0.000 1.228 70 Q HN 0.518 nan 8.270 nan 0.000 0.449 71 T N 3.181 117.736 114.554 0.002 0.000 2.767 71 T HA 0.480 4.830 4.350 0.000 0.000 0.284 71 T C -0.948 173.755 174.700 0.005 0.000 0.973 71 T CA -0.377 61.724 62.100 0.002 0.000 0.996 71 T CB 1.154 70.024 68.868 0.003 0.000 0.927 71 T HN 0.403 nan 8.240 nan 0.000 0.456 72 V N 2.692 122.609 119.914 0.004 0.000 2.532 72 V HA 0.576 4.696 4.120 0.000 0.000 0.294 72 V C 0.807 176.903 176.094 0.004 0.000 1.036 72 V CA -0.310 61.993 62.300 0.005 0.000 0.876 72 V CB 1.323 33.149 31.823 0.006 0.000 1.012 72 V HN 1.154 nan 8.190 nan 0.000 0.432 73 G N 3.514 112.317 108.800 0.004 0.000 2.179 73 G HA2 0.029 3.989 3.960 0.000 0.000 0.257 73 G HA3 0.029 3.989 3.960 0.000 0.000 0.257 73 G C 1.168 176.070 174.900 0.003 0.000 1.010 73 G CA 0.807 45.910 45.100 0.004 0.000 0.736 73 G HN 2.427 nan 8.290 nan 0.000 0.513 74 G N -3.002 105.800 108.800 0.003 0.000 2.136 74 G HA2 0.031 3.991 3.960 0.000 0.000 0.242 74 G HA3 0.031 3.991 3.960 0.000 0.000 0.242 74 G C 0.209 175.110 174.900 0.001 0.000 0.989 74 G CA 0.452 45.553 45.100 0.002 0.000 0.682 74 G HN 1.699 nan 8.290 nan 0.000 0.522 75 V N 1.792 121.707 119.914 0.001 0.000 2.334 75 V HA 0.504 4.624 4.120 0.000 0.000 0.281 75 V C 0.322 176.416 176.094 0.000 0.000 1.016 75 V CA -0.471 61.829 62.300 0.001 0.000 0.832 75 V CB 1.297 33.120 31.823 0.001 0.000 0.999 75 V HN 0.532 nan 8.190 nan 0.000 0.439 76 E N 6.348 126.548 120.200 -0.001 0.000 2.197 76 E HA 0.741 5.091 4.350 0.000 0.000 0.281 76 E C -1.286 175.311 176.600 -0.005 0.000 0.995 76 E CA -0.734 55.664 56.400 -0.003 0.000 0.808 76 E CB 1.961 31.659 29.700 -0.004 0.000 1.093 76 E HN 0.518 nan 8.360 nan 0.000 0.394 77 L N 3.062 124.281 121.223 -0.006 0.000 2.341 77 L HA 0.505 4.845 4.340 0.000 0.000 0.267 77 L C -2.439 174.423 176.870 -0.013 0.000 1.009 77 L CA -2.764 52.071 54.840 -0.008 0.000 0.819 77 L CB 2.190 44.246 42.059 -0.005 0.000 1.323 77 L HN 0.412 nan 8.230 nan 0.000 0.425 78 P HA 0.220 nan 4.420 nan 0.000 0.287 78 P C -0.837 176.446 177.300 -0.029 0.000 1.294 78 P CA -0.221 62.864 63.100 -0.024 0.000 0.776 78 P CB 1.264 32.951 31.700 -0.021 0.000 0.889 79 V N 0.731 120.621 119.914 -0.041 0.000 3.105 79 V HA 0.980 5.100 4.120 0.000 0.000 0.311 79 V C -1.082 174.962 176.094 -0.083 0.000 1.282 79 V CA -1.641 60.631 62.300 -0.046 0.000 1.065 79 V CB 1.534 33.339 31.823 -0.030 0.000 1.136 79 V HN 0.368 nan 8.190 nan 0.000 0.469 80 A N -0.590 122.174 122.820 -0.093 0.000 2.310 80 A HA 0.869 5.189 4.320 0.000 0.000 0.304 80 A C 0.935 178.427 177.584 -0.153 0.000 1.231 80 A CA -0.042 51.893 52.037 -0.168 0.000 0.799 80 A CB 1.065 19.965 19.000 -0.168 0.000 1.162 80 A HN 2.075 nan 8.150 nan 0.000 0.486 81 A N 3.139 125.818 122.820 -0.234 0.000 1.927 81 A HA 0.109 4.429 4.320 0.000 0.000 0.220 81 A C 0.928 178.521 177.584 0.015 0.000 1.185 81 A CA 1.926 53.884 52.037 -0.132 0.000 0.639 81 A CB -0.447 18.434 19.000 -0.199 0.000 0.820 81 A HN 1.493 nan 8.150 nan 0.000 0.451 82 W N -4.022 117.272 121.300 -0.010 0.000 2.895 82 W HA 0.745 5.405 4.660 0.000 0.000 0.377 82 W C -0.997 175.504 176.519 -0.030 0.000 1.191 82 W CA -1.137 56.212 57.345 0.008 0.000 1.179 82 W CB 0.506 29.978 29.460 0.020 0.000 1.469 82 W HN -0.058 nan 8.180 nan 0.000 0.577 83 R N 0.784 121.532 120.500 0.413 0.000 2.698 83 R HA 0.498 4.838 4.340 0.000 0.000 0.275 83 R C -0.985 175.429 176.300 0.189 0.000 1.001 83 R CA -0.732 55.426 56.100 0.095 0.000 0.896 83 R CB 2.607 32.761 30.300 -0.243 0.000 1.218 83 R HN 0.419 nan 8.270 nan 0.000 0.462 84 S N 1.652 117.346 115.700 -0.011 0.000 2.462 84 S HA 0.489 4.959 4.470 0.000 0.000 0.294 84 S C -1.397 173.091 174.600 -0.187 0.000 1.144 84 S CA -0.464 57.778 58.200 0.071 0.000 1.088 84 S CB 0.420 63.706 63.200 0.143 0.000 1.009 84 S HN 0.409 nan 8.310 nan 0.000 0.484 85 Y N 4.310 124.652 120.300 0.070 0.000 2.356 85 Y HA 0.492 5.042 4.550 0.000 0.000 0.334 85 Y C -0.042 175.887 175.900 0.049 0.000 0.958 85 Y CA -0.998 57.134 58.100 0.054 0.000 1.196 85 Y CB 1.045 39.535 38.460 0.049 0.000 1.137 85 Y HN 0.550 nan 8.280 nan 0.000 0.485 86 L N 3.530 124.837 121.223 0.140 0.000 2.375 86 L HA 0.487 4.827 4.340 0.000 0.000 0.271 86 L C -0.629 176.315 176.870 0.123 0.000 1.107 86 L CA -0.374 54.532 54.840 0.109 0.000 0.806 86 L CB 1.033 43.136 42.059 0.075 0.000 1.146 86 L HN 0.768 nan 8.230 nan 0.000 0.447 87 N N 4.458 123.218 118.700 0.099 0.000 2.827 87 N HA 0.377 5.117 4.740 0.000 0.000 0.240 87 N C -1.216 174.337 175.510 0.072 0.000 1.352 87 N CA -0.365 52.741 53.050 0.094 0.000 0.760 87 N CB 0.548 39.094 38.487 0.098 0.000 1.426 87 N HN 0.706 nan 8.380 nan 0.000 0.561 88 M N -0.338 119.303 119.600 0.069 0.000 2.537 88 M HA 0.608 5.088 4.480 0.000 0.000 0.324 88 M C -0.944 175.397 176.300 0.069 0.000 1.187 88 M CA -0.459 54.876 55.300 0.058 0.000 0.993 88 M CB 2.046 34.672 32.600 0.042 0.000 1.666 88 M HN 0.064 nan 8.290 nan 0.000 0.461 89 E N 2.249 122.487 120.200 0.063 0.000 2.241 89 E HA 0.515 4.865 4.350 0.000 0.000 0.263 89 E C -1.913 174.732 176.600 0.075 0.000 0.882 89 E CA -0.812 55.635 56.400 0.079 0.000 0.769 89 E CB 3.018 32.758 29.700 0.066 0.000 1.185 89 E HN 0.585 nan 8.360 nan 0.000 0.415 90 L N 2.451 123.738 121.223 0.107 0.000 2.313 90 L HA 0.432 4.772 4.340 0.000 0.000 0.283 90 L C -0.811 176.142 176.870 0.139 0.000 1.013 90 L CA -0.024 54.867 54.840 0.086 0.000 0.816 90 L CB 1.822 43.891 42.059 0.018 0.000 1.236 90 L HN 0.347 nan 8.230 nan 0.000 0.419 91 T N 6.682 121.293 114.554 0.096 0.000 2.771 91 T HA 0.669 5.019 4.350 0.000 0.000 0.281 91 T C -0.312 174.444 174.700 0.094 0.000 0.982 91 T CA -0.100 62.060 62.100 0.100 0.000 0.978 91 T CB 0.649 69.558 68.868 0.069 0.000 0.930 91 T HN 0.431 nan 8.240 nan 0.000 0.447 92 I N 4.824 125.461 120.570 0.112 0.000 2.499 92 I HA 0.342 4.512 4.170 0.000 0.000 0.288 92 I C -2.544 173.619 176.117 0.078 0.000 1.048 92 I CA -2.716 58.642 61.300 0.097 0.000 1.062 92 I CB 2.572 40.642 38.000 0.115 0.000 1.238 92 I HN 0.315 nan 8.210 nan 0.000 0.426 93 P HA 0.121 nan 4.420 nan 0.000 0.270 93 P C 1.072 178.363 177.300 -0.015 0.000 1.223 93 P CA -0.260 62.891 63.100 0.084 0.000 0.785 93 P CB 0.618 32.459 31.700 0.235 0.000 0.923 94 I N -2.569 117.862 120.570 -0.233 0.000 3.334 94 I HA -0.037 4.133 4.170 0.000 0.000 0.282 94 I C 0.495 176.390 176.117 -0.371 0.000 1.313 94 I CA 1.178 62.276 61.300 -0.336 0.000 1.396 94 I CB -0.738 36.992 38.000 -0.449 0.000 1.054 94 I HN 0.114 nan 8.210 nan 0.000 0.495 95 F N 2.266 122.228 119.950 0.020 0.000 2.797 95 F HA 0.441 4.968 4.527 -0.000 0.000 0.302 95 F C 1.660 177.470 175.800 0.017 0.000 1.130 95 F CA -0.224 57.785 58.000 0.016 0.000 1.387 95 F CB -0.247 38.761 39.000 0.013 0.000 1.107 95 F HN 0.032 nan 8.300 nan 0.000 0.577 96 A N 1.012 123.919 122.820 0.145 0.000 2.409 96 A HA 0.458 4.778 4.320 0.000 0.000 0.262 96 A C 0.672 178.297 177.584 0.068 0.000 1.113 96 A CA -0.134 51.964 52.037 0.101 0.000 0.790 96 A CB -0.123 18.924 19.000 0.078 0.000 1.046 96 A HN 0.269 nan 8.150 nan 0.000 0.496 97 T N 0.312 114.902 114.554 0.060 0.000 2.849 97 T HA 0.236 4.586 4.350 0.000 0.000 0.276 97 T C 0.924 175.643 174.700 0.032 0.000 0.971 97 T CA -0.225 61.901 62.100 0.044 0.000 0.949 97 T CB 0.432 69.324 68.868 0.040 0.000 1.093 97 T HN 0.466 nan 8.240 nan 0.000 0.545 98 N N 0.264 118.979 118.700 0.026 0.000 2.223 98 N HA -0.052 4.688 4.740 0.000 0.000 0.185 98 N C 2.061 177.578 175.510 0.012 0.000 1.016 98 N CA 1.342 54.404 53.050 0.019 0.000 0.863 98 N CB -0.475 38.022 38.487 0.016 0.000 0.983 98 N HN 0.575 nan 8.380 nan 0.000 0.429 99 S N 0.255 115.963 115.700 0.014 0.000 2.383 99 S HA -0.066 4.404 4.470 0.000 0.000 0.227 99 S C 1.101 175.706 174.600 0.009 0.000 1.026 99 S CA 0.859 59.065 58.200 0.009 0.000 0.981 99 S CB -0.142 63.064 63.200 0.011 0.000 0.818 99 S HN 0.357 nan 8.310 nan 0.000 0.472 100 D N 0.894 121.304 120.400 0.017 0.000 2.178 100 D HA -0.019 4.621 4.640 0.000 0.000 0.202 100 D C 1.918 178.223 176.300 0.008 0.000 0.974 100 D CA 0.710 54.721 54.000 0.018 0.000 0.841 100 D CB -0.311 40.509 40.800 0.034 0.000 0.953 100 D HN 0.375 nan 8.370 nan 0.000 0.478 101 C N 0.613 119.916 119.300 0.005 0.000 2.457 101 C HA -0.011 4.449 4.460 0.000 0.000 0.278 101 C C 2.595 177.568 174.990 -0.028 0.000 1.309 101 C CA 0.024 59.034 59.018 -0.013 0.000 1.735 101 C CB -0.674 27.061 27.740 -0.008 0.000 1.992 101 C HN 0.371 nan 8.230 nan 0.000 0.493 102 E N 0.465 120.654 120.200 -0.019 0.000 2.160 102 E HA -0.237 4.113 4.350 0.000 0.000 0.195 102 E C 1.925 178.510 176.600 -0.026 0.000 0.991 102 E CA 0.946 57.332 56.400 -0.024 0.000 0.810 102 E CB -0.133 29.558 29.700 -0.015 0.000 0.742 102 E HN 0.527 nan 8.360 nan 0.000 0.466 103 L N 0.345 121.557 121.223 -0.018 0.000 2.044 103 L HA -0.080 4.260 4.340 0.000 0.000 0.205 103 L C 1.968 178.823 176.870 -0.024 0.000 1.075 103 L CA 1.300 56.130 54.840 -0.017 0.000 0.747 103 L CB -0.137 41.917 42.059 -0.008 0.000 0.903 103 L HN 0.137 nan 8.230 nan 0.000 0.435 104 I N -1.392 119.162 120.570 -0.026 0.000 2.315 104 I HA -0.313 3.857 4.170 0.000 0.000 0.251 104 I C 2.220 178.305 176.117 -0.053 0.000 1.125 104 I CA 1.075 62.354 61.300 -0.035 0.000 1.392 104 I CB -0.340 37.637 38.000 -0.038 0.000 1.065 104 I HN 0.117 nan 8.210 nan 0.000 0.424 105 V N 0.561 120.439 119.914 -0.061 0.000 2.407 105 V HA -0.202 3.918 4.120 0.000 0.000 0.245 105 V C 2.331 178.393 176.094 -0.055 0.000 1.041 105 V CA 1.554 63.810 62.300 -0.073 0.000 1.040 105 V CB -0.538 31.236 31.823 -0.081 0.000 0.671 105 V HN 0.358 nan 8.190 nan 0.000 0.455 106 K N 0.357 120.732 120.400 -0.042 0.000 2.209 106 K HA -0.120 4.200 4.320 0.000 0.000 0.204 106 K C 2.213 178.795 176.600 -0.031 0.000 1.048 106 K CA 1.331 57.598 56.287 -0.034 0.000 0.940 106 K CB -0.299 32.185 32.500 -0.026 0.000 0.729 106 K HN 0.490 nan 8.250 nan 0.000 0.451 107 A N 1.352 124.153 122.820 -0.030 0.000 1.873 107 A HA -0.121 4.199 4.320 0.000 0.000 0.215 107 A C 2.117 179.685 177.584 -0.028 0.000 1.186 107 A CA 1.236 53.258 52.037 -0.026 0.000 0.616 107 A CB -0.353 18.634 19.000 -0.023 0.000 0.823 107 A HN 0.154 nan 8.150 nan 0.000 0.442 108 M N -0.696 118.882 119.600 -0.037 0.000 2.229 108 M HA -0.197 4.283 4.480 0.000 0.000 0.264 108 M C 2.352 178.630 176.300 -0.035 0.000 1.063 108 M CA 1.407 56.685 55.300 -0.038 0.000 1.114 108 M CB -0.367 32.201 32.600 -0.053 0.000 1.387 108 M HN 0.499 nan 8.290 nan 0.000 0.420 109 Q N -0.351 119.426 119.800 -0.038 0.000 2.123 109 Q HA -0.065 4.275 4.340 0.000 0.000 0.199 109 Q C 2.257 178.241 176.000 -0.026 0.000 0.966 109 Q CA 1.366 57.148 55.803 -0.035 0.000 0.845 109 Q CB -0.341 28.374 28.738 -0.038 0.000 0.907 109 Q HN 0.661 nan 8.270 nan 0.000 0.439 110 G N 1.293 110.079 108.800 -0.024 0.000 2.402 110 G HA2 -0.239 3.721 3.960 0.000 0.000 0.216 110 G HA3 -0.239 3.721 3.960 0.000 0.000 0.216 110 G C 1.419 176.308 174.900 -0.018 0.000 1.162 110 G CA 0.464 45.552 45.100 -0.020 0.000 0.777 110 G HN 0.232 nan 8.290 nan 0.000 0.539 111 L N 0.334 121.546 121.223 -0.018 0.000 2.051 111 L HA -0.032 4.308 4.340 0.000 0.000 0.214 111 L C 2.320 179.183 176.870 -0.013 0.000 1.076 111 L CA 1.685 56.515 54.840 -0.015 0.000 0.758 111 L CB -0.219 41.831 42.059 -0.014 0.000 0.890 111 L HN 0.224 nan 8.230 nan 0.000 0.433 112 L N -1.057 120.159 121.223 -0.012 0.000 2.607 112 L HA 0.096 4.436 4.340 0.000 0.000 0.228 112 L C 1.022 177.887 176.870 -0.008 0.000 1.123 112 L CA -0.250 54.586 54.840 -0.008 0.000 0.890 112 L CB -0.438 41.617 42.059 -0.006 0.000 1.103 112 L HN 0.118 nan 8.230 nan 0.000 0.468 113 K N 1.465 121.858 120.400 -0.011 0.000 2.527 113 K HA -0.065 4.255 4.320 0.000 0.000 0.278 113 K C -0.143 176.453 176.600 -0.007 0.000 0.981 113 K CA -0.222 56.059 56.287 -0.010 0.000 1.009 113 K CB 0.484 32.976 32.500 -0.012 0.000 0.895 113 K HN -0.062 nan 8.250 nan 0.000 0.493 114 D N 2.111 122.508 120.400 -0.004 0.000 2.525 114 D HA 0.021 4.661 4.640 0.000 0.000 0.235 114 D C 1.077 177.375 176.300 -0.003 0.000 1.137 114 D CA 1.842 55.841 54.000 -0.001 0.000 0.868 114 D CB 0.826 41.626 40.800 0.001 0.000 1.180 114 D HN 0.835 nan 8.370 nan 0.000 0.465 115 G N 2.898 111.697 108.800 -0.002 0.000 2.268 115 G HA2 -0.270 3.690 3.960 0.000 0.000 0.240 115 G HA3 -0.270 3.690 3.960 0.000 0.000 0.240 115 G C 0.608 175.501 174.900 -0.012 0.000 1.010 115 G CA -0.213 44.884 45.100 -0.004 0.000 0.618 115 G HN 0.527 nan 8.290 nan 0.000 0.516 116 N N 1.740 120.432 118.700 -0.014 0.000 2.467 116 N HA 0.412 5.152 4.740 0.000 0.000 0.262 116 N C -0.994 174.500 175.510 -0.028 0.000 1.234 116 N CA -1.155 51.882 53.050 -0.021 0.000 0.952 116 N CB 0.729 39.205 38.487 -0.019 0.000 1.158 116 N HN 0.034 nan 8.380 nan 0.000 0.463 117 P HA -0.181 nan 4.420 nan 0.000 0.212 117 P C 1.407 178.682 177.300 -0.041 0.000 1.174 117 P CA 1.450 64.514 63.100 -0.060 0.000 0.934 117 P CB 0.183 31.841 31.700 -0.071 0.000 0.791 118 I N -0.364 120.189 120.570 -0.028 0.000 2.163 118 I HA -0.168 4.002 4.170 0.000 0.000 0.243 118 I C -0.350 175.766 176.117 -0.002 0.000 1.085 118 I CA 1.992 63.284 61.300 -0.014 0.000 1.347 118 I CB -2.128 35.867 38.000 -0.009 0.000 1.044 118 I HN 0.139 nan 8.210 nan 0.000 0.408 119 P HA -0.056 nan 4.420 nan 0.000 0.221 119 P C 1.622 178.929 177.300 0.013 0.000 1.150 119 P CA 1.299 64.404 63.100 0.008 0.000 0.800 119 P CB 0.087 31.791 31.700 0.006 0.000 0.787 120 S N 0.281 115.985 115.700 0.007 0.000 2.383 120 S HA -0.024 4.446 4.470 0.000 0.000 0.227 120 S C 2.214 176.833 174.600 0.031 0.000 1.026 120 S CA 1.235 59.444 58.200 0.016 0.000 0.981 120 S CB -0.785 62.418 63.200 0.005 0.000 0.818 120 S HN 0.200 nan 8.310 nan 0.000 0.472 121 A N 1.605 124.440 122.820 0.024 0.000 1.873 121 A HA 0.018 4.338 4.320 0.000 0.000 0.215 121 A C 2.042 179.654 177.584 0.046 0.000 1.186 121 A CA 1.025 53.091 52.037 0.048 0.000 0.616 121 A CB -0.705 18.314 19.000 0.032 0.000 0.823 121 A HN 0.456 nan 8.150 nan 0.000 0.442 122 I N 0.075 120.664 120.570 0.032 0.000 2.163 122 I HA -0.290 3.880 4.170 0.000 0.000 0.243 122 I C 2.647 178.785 176.117 0.034 0.000 1.085 122 I CA 1.213 62.532 61.300 0.031 0.000 1.347 122 I CB -0.302 37.715 38.000 0.029 0.000 1.044 122 I HN 0.334 nan 8.210 nan 0.000 0.408 123 A N 0.293 123.134 122.820 0.035 0.000 2.264 123 A HA 0.273 4.593 4.320 0.000 0.000 0.207 123 A C 1.580 179.187 177.584 0.038 0.000 1.196 123 A CA 1.247 53.307 52.037 0.037 0.000 0.778 123 A CB -0.550 18.471 19.000 0.035 0.000 0.779 123 A HN 0.462 nan 8.150 nan 0.000 0.483 124 A N -0.850 121.994 122.820 0.040 0.000 2.592 124 A HA 0.392 4.712 4.320 0.000 0.000 0.290 124 A C 0.510 178.113 177.584 0.031 0.000 0.998 124 A CA -0.031 52.029 52.037 0.039 0.000 0.983 124 A CB -0.159 18.874 19.000 0.054 0.000 1.240 124 A HN 0.297 nan 8.150 nan 0.000 0.535 125 N N 0.295 119.009 118.700 0.023 0.000 2.693 125 N HA -0.147 4.593 4.740 0.000 0.000 0.249 125 N C -0.056 175.466 175.510 0.020 0.000 1.119 125 N CA 1.438 54.493 53.050 0.010 0.000 0.717 125 N CB -0.993 37.490 38.487 -0.006 0.000 1.071 125 N HN 0.554 nan 8.380 nan 0.000 0.555 126 S N -1.509 114.218 115.700 0.046 0.000 2.726 126 S HA 0.849 5.319 4.470 0.000 0.000 0.308 126 S C 0.931 175.583 174.600 0.086 0.000 1.115 126 S CA -0.199 58.046 58.200 0.075 0.000 0.965 126 S CB 2.443 65.722 63.200 0.132 0.000 1.145 126 S HN 0.377 nan 8.310 nan 0.000 0.532 127 G N -0.154 108.720 108.800 0.123 0.000 3.119 127 G HA2 0.638 4.598 3.960 0.000 0.000 0.206 127 G HA3 0.638 4.598 3.960 0.000 0.000 0.206 127 G C -0.883 174.100 174.900 0.140 0.000 1.313 127 G CA -0.608 44.553 45.100 0.102 0.000 1.010 127 G HN 0.493 nan 8.290 nan 0.000 0.578 128 I N 0.371 120.991 120.570 0.083 0.000 2.577 128 I HA 0.533 4.703 4.170 0.000 0.000 0.300 128 I C -0.152 176.022 176.117 0.095 0.000 0.990 128 I CA -0.504 60.796 61.300 -0.001 0.000 1.283 128 I CB 0.704 38.684 38.000 -0.033 0.000 1.411 128 I HN 0.701 nan 8.210 nan 0.000 0.515 129 Y N 0.000 120.300 120.300 -0.001 0.000 2.660 129 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 129 Y CA 0.000 58.099 58.100 -0.001 0.000 1.940 129 Y CB 0.000 38.459 38.460 -0.001 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758