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 2c50_1_B 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 0.000 177.607 177.584 0.039 0.000 1.274 1 A CA 0.000 52.054 52.037 0.028 0.000 0.836 1 A CB 0.000 19.017 19.000 0.028 0.000 0.831 2 S N 1.698 117.421 115.700 0.037 0.000 2.784 2 S HA 0.058 4.527 4.470 -0.000 0.000 0.322 2 S C 1.066 175.715 174.600 0.081 0.000 1.234 2 S CA 1.000 59.230 58.200 0.051 0.000 1.064 2 S CB -0.113 63.106 63.200 0.031 0.000 0.787 2 S HN 0.748 nan 8.310 nan 0.000 0.506 3 N N 4.462 123.233 118.700 0.119 0.000 2.205 3 N HA 0.071 4.811 4.740 -0.000 0.000 0.201 3 N C -0.264 175.429 175.510 0.305 0.000 1.128 3 N CA -0.255 52.890 53.050 0.159 0.000 0.867 3 N CB -0.009 38.553 38.487 0.126 0.000 0.996 3 N HN 0.469 nan 8.380 nan 0.000 0.503 4 F N 3.281 123.271 119.950 0.066 0.000 2.626 4 F HA 0.393 4.920 4.527 -0.000 0.000 0.353 4 F C 0.027 175.892 175.800 0.108 0.000 1.230 4 F CA -1.168 56.869 58.000 0.061 0.000 1.298 4 F CB -1.003 37.855 39.000 -0.237 0.000 1.670 4 F HN 0.065 nan 8.300 nan 0.000 0.633 5 T N 1.102 115.884 114.554 0.380 0.000 2.910 5 T HA 0.473 4.823 4.350 -0.000 0.000 0.287 5 T C -0.376 174.614 174.700 0.484 0.000 1.050 5 T CA -1.039 61.197 62.100 0.226 0.000 1.011 5 T CB 1.769 70.734 68.868 0.163 0.000 1.195 5 T HN 0.518 nan 8.240 nan 0.000 0.540 6 Q N 0.547 120.522 119.800 0.292 0.000 2.368 6 Q HA 0.583 4.923 4.340 -0.000 0.000 0.237 6 Q C -0.963 175.237 176.000 0.333 0.000 0.987 6 Q CA -0.807 55.182 55.803 0.311 0.000 0.896 6 Q CB 0.451 29.255 28.738 0.110 0.000 1.241 6 Q HN 0.781 nan 8.270 nan 0.000 0.485 7 F N -2.587 117.364 119.950 0.000 0.000 2.741 7 F HA 0.578 5.105 4.527 -0.000 0.000 0.313 7 F C -1.738 174.009 175.800 -0.088 0.000 1.153 7 F CA -1.542 56.422 58.000 -0.061 0.000 0.931 7 F CB 0.730 39.662 39.000 -0.113 0.000 1.335 7 F HN 0.264 nan 8.300 nan 0.000 0.460 8 V N 3.115 123.063 119.914 0.057 0.000 2.408 8 V HA 0.159 4.279 4.120 -0.000 0.000 0.267 8 V C 0.518 176.586 176.094 -0.044 0.000 1.047 8 V CA -0.140 62.114 62.300 -0.076 0.000 0.937 8 V CB 0.764 32.573 31.823 -0.023 0.000 0.999 8 V HN 0.888 nan 8.190 nan 0.000 0.472 9 L N 6.414 127.492 121.223 -0.242 0.000 2.130 9 L HA 0.276 4.616 4.340 -0.000 0.000 0.200 9 L C 0.775 177.584 176.870 -0.103 0.000 1.075 9 L CA 1.684 56.429 54.840 -0.159 0.000 0.768 9 L CB 0.464 42.338 42.059 -0.308 0.000 0.933 9 L HN 0.433 nan 8.230 nan 0.000 0.451 10 V N 1.276 121.076 119.914 -0.191 0.000 2.347 10 V HA 0.286 4.406 4.120 -0.000 0.000 0.280 10 V C -1.107 174.927 176.094 -0.099 0.000 1.021 10 V CA -0.768 61.454 62.300 -0.129 0.000 0.847 10 V CB 1.051 32.764 31.823 -0.183 0.000 0.990 10 V HN 0.235 nan 8.190 nan 0.000 0.444 11 D N 4.039 124.409 120.400 -0.050 0.000 2.329 11 D HA 0.286 4.926 4.640 -0.000 0.000 0.232 11 D C 0.180 176.464 176.300 -0.026 0.000 1.088 11 D CA -0.241 53.737 54.000 -0.037 0.000 0.835 11 D CB 0.837 41.624 40.800 -0.020 0.000 1.078 11 D HN 0.409 nan 8.370 nan 0.000 0.495 12 N N 3.195 121.878 118.700 -0.028 0.000 2.535 12 N HA 0.250 4.990 4.740 -0.000 0.000 0.294 12 N C 0.183 175.685 175.510 -0.014 0.000 1.408 12 N CA -0.158 52.881 53.050 -0.017 0.000 0.927 12 N CB 1.103 39.580 38.487 -0.017 0.000 1.276 12 N HN 0.698 nan 8.380 nan 0.000 0.505 13 G N 0.656 109.447 108.800 -0.014 0.000 2.363 13 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.286 13 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.286 13 G C 1.180 176.073 174.900 -0.012 0.000 0.975 13 G CA 0.803 45.896 45.100 -0.011 0.000 1.309 13 G HN 0.681 nan 8.290 nan 0.000 0.491 14 G N -0.359 108.431 108.800 -0.016 0.000 2.674 14 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.236 14 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.236 14 G C 0.985 175.873 174.900 -0.019 0.000 1.178 14 G CA 1.529 46.618 45.100 -0.017 0.000 0.721 14 G HN 2.094 nan 8.290 nan 0.000 0.515 15 T N 0.686 115.231 114.554 -0.016 0.000 2.738 15 T HA 0.569 4.919 4.350 -0.000 0.000 0.298 15 T C 1.115 175.805 174.700 -0.017 0.000 0.962 15 T CA 1.413 63.504 62.100 -0.015 0.000 0.972 15 T CB 0.160 69.022 68.868 -0.009 0.000 0.928 15 T HN 2.176 nan 8.240 nan 0.000 0.474 16 G N 4.403 113.189 108.800 -0.022 0.000 2.132 16 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.228 16 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.228 16 G C -0.233 174.640 174.900 -0.044 0.000 1.000 16 G CA -0.296 44.789 45.100 -0.024 0.000 0.693 16 G HN 0.696 nan 8.290 nan 0.000 0.515 17 D N -0.536 119.830 120.400 -0.057 0.000 2.357 17 D HA 0.456 5.096 4.640 -0.000 0.000 0.242 17 D C 0.568 176.787 176.300 -0.135 0.000 1.153 17 D CA 0.036 53.984 54.000 -0.086 0.000 0.918 17 D CB 1.704 42.460 40.800 -0.073 0.000 1.181 17 D HN 0.141 nan 8.370 nan 0.000 0.435 18 V N 1.703 121.489 119.914 -0.214 0.000 2.334 18 V HA 0.245 4.365 4.120 -0.000 0.000 0.281 18 V C 0.352 176.254 176.094 -0.319 0.000 1.016 18 V CA -0.511 61.589 62.300 -0.334 0.000 0.832 18 V CB 1.510 32.931 31.823 -0.670 0.000 0.999 18 V HN 0.444 nan 8.190 nan 0.000 0.439 19 T N 4.490 118.897 114.554 -0.246 0.000 2.837 19 T HA 0.536 4.886 4.350 -0.000 0.000 0.285 19 T C -0.418 174.125 174.700 -0.262 0.000 0.984 19 T CA -0.215 61.742 62.100 -0.239 0.000 1.049 19 T CB 1.800 70.584 68.868 -0.140 0.000 0.947 19 T HN 0.347 nan 8.240 nan 0.000 0.472 20 V N 2.789 122.474 119.914 -0.382 0.000 2.448 20 V HA 0.776 4.896 4.120 -0.000 0.000 0.295 20 V C -0.230 175.803 176.094 -0.102 0.000 1.025 20 V CA -0.528 61.596 62.300 -0.293 0.000 0.859 20 V CB 1.330 32.839 31.823 -0.524 0.000 0.988 20 V HN 1.079 nan 8.190 nan 0.000 0.431 21 A N 7.559 130.428 122.820 0.081 0.000 2.356 21 A HA 0.945 5.265 4.320 -0.000 0.000 0.323 21 A C -2.859 174.814 177.584 0.148 0.000 1.119 21 A CA -2.100 50.025 52.037 0.147 0.000 0.790 21 A CB 1.576 20.591 19.000 0.024 0.000 1.273 21 A HN 0.643 nan 8.150 nan 0.000 0.452 22 P HA 0.016 nan 4.420 nan 0.000 0.262 22 P C 0.528 177.705 177.300 -0.205 0.000 1.182 22 P CA 0.914 63.709 63.100 -0.508 0.000 0.761 22 P CB 0.746 31.764 31.700 -1.137 0.000 0.795 23 S N 0.760 116.427 115.700 -0.056 0.000 2.744 23 S HA 0.246 4.716 4.470 -0.000 0.000 0.265 23 S C 0.245 174.889 174.600 0.073 0.000 1.065 23 S CA -0.207 58.005 58.200 0.020 0.000 1.191 23 S CB 0.002 63.240 63.200 0.063 0.000 1.150 23 S HN 0.444 nan 8.310 nan 0.000 0.646 24 N N -0.404 118.384 118.700 0.148 0.000 3.049 24 N HA 0.400 5.140 4.740 -0.000 0.000 0.244 24 N C -2.157 173.527 175.510 0.291 0.000 1.203 24 N CA -0.532 52.621 53.050 0.173 0.000 0.945 24 N CB 1.266 39.822 38.487 0.114 0.000 1.616 24 N HN 0.071 nan 8.380 nan 0.000 0.505 25 F N 1.260 121.229 119.950 0.030 0.000 2.856 25 F HA 0.561 5.088 4.527 0.000 0.000 0.333 25 F C -0.097 175.676 175.800 -0.044 0.000 1.200 25 F CA -0.324 57.651 58.000 -0.042 0.000 1.128 25 F CB 0.144 39.153 39.000 0.017 0.000 1.172 25 F HN 0.563 nan 8.300 nan 0.000 0.511 26 A N 1.259 124.050 122.820 -0.049 0.000 2.491 26 A HA 0.300 4.620 4.320 -0.000 0.000 0.261 26 A C 0.965 178.427 177.584 -0.203 0.000 1.101 26 A CA 0.517 52.490 52.037 -0.108 0.000 0.772 26 A CB -0.237 18.741 19.000 -0.036 0.000 1.043 26 A HN 0.539 nan 8.150 nan 0.000 0.501 27 N N 1.095 119.651 118.700 -0.240 0.000 2.818 27 N HA -0.210 4.530 4.740 -0.000 0.000 0.250 27 N C 0.954 176.256 175.510 -0.347 0.000 1.108 27 N CA 1.813 54.722 53.050 -0.235 0.000 0.745 27 N CB -1.303 37.097 38.487 -0.145 0.000 1.104 27 N HN 2.050 nan 8.380 nan 0.000 0.557 28 G N -1.468 106.946 108.800 -0.643 0.000 2.189 28 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.267 28 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.267 28 G C 0.117 174.663 174.900 -0.591 0.000 0.975 28 G CA 0.519 45.140 45.100 -0.798 0.000 0.644 28 G HN 0.467 nan 8.290 nan 0.000 0.537 29 V N 1.877 121.545 119.914 -0.410 0.000 2.356 29 V HA 0.626 4.746 4.120 -0.000 0.000 0.258 29 V C 1.035 177.053 176.094 -0.128 0.000 1.065 29 V CA -0.229 61.961 62.300 -0.182 0.000 0.935 29 V CB 0.618 32.387 31.823 -0.091 0.000 1.061 29 V HN 0.956 nan 8.190 nan 0.000 0.484 30 A N 4.896 127.661 122.820 -0.091 0.000 2.425 30 A HA 0.511 4.831 4.320 -0.000 0.000 0.249 30 A C 0.192 177.686 177.584 -0.150 0.000 1.084 30 A CA -0.107 51.753 52.037 -0.295 0.000 0.781 30 A CB 0.336 18.823 19.000 -0.855 0.000 1.019 30 A HN 0.866 nan 8.150 nan 0.000 0.490 31 E N 2.138 122.282 120.200 -0.093 0.000 2.293 31 E HA 0.504 4.854 4.350 -0.000 0.000 0.270 31 E C -1.711 174.999 176.600 0.185 0.000 0.879 31 E CA -0.608 55.889 56.400 0.162 0.000 0.756 31 E CB 1.281 31.081 29.700 0.166 0.000 1.208 31 E HN 0.741 nan 8.360 nan 0.000 0.428 32 W N 5.295 126.755 121.300 0.267 0.000 2.883 32 W HA 0.526 5.186 4.660 -0.000 0.000 0.335 32 W C -0.375 176.204 176.519 0.100 0.000 1.083 32 W CA -0.762 56.697 57.345 0.189 0.000 1.233 32 W CB 1.735 31.315 29.460 0.199 0.000 1.412 32 W HN 0.507 nan 8.180 nan 0.000 0.490 33 I N -0.352 120.377 120.570 0.265 0.000 2.994 33 I HA 0.615 4.785 4.170 -0.000 0.000 0.306 33 I C 0.207 176.384 176.117 0.099 0.000 1.195 33 I CA -0.822 60.579 61.300 0.168 0.000 1.001 33 I CB 1.899 39.978 38.000 0.131 0.000 1.244 33 I HN 0.222 nan 8.210 nan 0.000 0.437 34 S N 1.878 117.635 115.700 0.095 0.000 2.661 34 S HA 0.294 4.764 4.470 -0.000 0.000 0.265 34 S C 0.409 175.038 174.600 0.048 0.000 1.225 34 S CA -0.535 57.694 58.200 0.048 0.000 0.986 34 S CB 1.264 64.522 63.200 0.096 0.000 1.008 34 S HN 0.700 nan 8.310 nan 0.000 0.565 35 S N 1.758 117.473 115.700 0.025 0.000 3.965 35 S HA 0.344 4.814 4.470 -0.000 0.000 0.195 35 S C -0.516 174.101 174.600 0.028 0.000 1.449 35 S CA -0.678 57.534 58.200 0.019 0.000 0.965 35 S CB -1.876 61.325 63.200 0.001 0.000 1.459 35 S HN 0.605 nan 8.310 nan 0.000 0.476 36 N N 0.236 118.959 118.700 0.038 0.000 3.102 36 N HA 0.330 5.070 4.740 -0.000 0.000 0.299 36 N C -0.847 174.675 175.510 0.019 0.000 1.482 36 N CA -0.636 52.432 53.050 0.030 0.000 0.785 36 N CB 1.478 39.993 38.487 0.046 0.000 1.680 36 N HN 0.455 nan 8.380 nan 0.000 0.594 37 S N -0.327 115.375 115.700 0.003 0.000 2.603 37 S HA 0.256 4.726 4.470 -0.000 0.000 0.268 37 S C 1.000 175.604 174.600 0.006 0.000 1.317 37 S CA -0.452 57.746 58.200 -0.002 0.000 1.012 37 S CB 1.199 64.386 63.200 -0.020 0.000 0.926 37 S HN 0.450 nan 8.310 nan 0.000 0.539 38 R N 0.790 121.297 120.500 0.012 0.000 2.285 38 R HA -0.048 4.292 4.340 -0.000 0.000 0.213 38 R C 2.161 178.469 176.300 0.013 0.000 1.068 38 R CA 1.118 57.232 56.100 0.023 0.000 1.004 38 R CB -0.481 29.839 30.300 0.033 0.000 0.873 38 R HN 0.887 nan 8.270 nan 0.000 0.467 39 S N -0.117 115.579 115.700 -0.006 0.000 2.496 39 S HA -0.045 4.425 4.470 -0.000 0.000 0.224 39 S C 1.455 176.029 174.600 -0.042 0.000 0.996 39 S CA 0.325 58.514 58.200 -0.017 0.000 0.927 39 S CB 0.302 63.480 63.200 -0.036 0.000 0.774 39 S HN 0.316 nan 8.310 nan 0.000 0.524 40 Q N 0.440 120.212 119.800 -0.048 0.000 2.139 40 Q HA 0.518 4.858 4.340 -0.000 0.000 0.219 40 Q C 0.201 176.169 176.000 -0.054 0.000 0.805 40 Q CA -0.122 55.642 55.803 -0.066 0.000 1.024 40 Q CB 1.145 29.840 28.738 -0.072 0.000 1.163 40 Q HN 0.623 nan 8.270 nan 0.000 0.485 41 A N 0.304 123.112 122.820 -0.021 0.000 2.271 41 A HA 0.489 4.809 4.320 -0.000 0.000 0.288 41 A C -1.085 176.500 177.584 0.001 0.000 1.094 41 A CA -0.274 51.788 52.037 0.042 0.000 0.828 41 A CB 0.309 19.352 19.000 0.072 0.000 1.091 41 A HN 0.194 nan 8.150 nan 0.000 0.493 42 Y N 0.534 120.830 120.300 -0.007 0.000 2.327 42 Y HA 0.471 5.021 4.550 -0.000 0.000 0.336 42 Y C 0.586 176.498 175.900 0.020 0.000 1.035 42 Y CA 0.394 58.488 58.100 -0.011 0.000 1.165 42 Y CB 1.218 39.657 38.460 -0.035 0.000 1.181 42 Y HN 0.666 nan 8.280 nan 0.000 0.494 43 K N 2.267 122.763 120.400 0.160 0.000 2.316 43 K HA 0.820 5.140 4.320 -0.000 0.000 0.251 43 K C -1.961 174.762 176.600 0.206 0.000 0.934 43 K CA -0.712 55.682 56.287 0.179 0.000 0.802 43 K CB 1.518 34.103 32.500 0.143 0.000 1.171 43 K HN 0.471 nan 8.250 nan 0.000 0.426 44 V N 2.712 122.803 119.914 0.294 0.000 2.623 44 V HA 0.431 4.551 4.120 -0.000 0.000 0.304 44 V C -0.717 175.681 176.094 0.507 0.000 1.054 44 V CA -0.732 61.769 62.300 0.336 0.000 0.882 44 V CB 1.791 33.779 31.823 0.276 0.000 1.002 44 V HN 1.014 nan 8.190 nan 0.000 0.424 45 T N 0.586 115.374 114.554 0.390 0.000 2.906 45 T HA 0.768 5.118 4.350 -0.000 0.000 0.295 45 T C -0.879 174.025 174.700 0.340 0.000 1.061 45 T CA -0.780 61.547 62.100 0.378 0.000 1.000 45 T CB 1.812 70.816 68.868 0.227 0.000 1.103 45 T HN 0.950 nan 8.240 nan 0.000 0.486 46 C N 2.774 122.272 119.300 0.330 0.000 2.891 46 C HA 0.889 5.349 4.460 -0.000 0.000 0.342 46 C C -0.794 174.297 174.990 0.168 0.000 1.126 46 C CA 0.143 59.325 59.018 0.273 0.000 1.322 46 C CB 0.535 28.500 27.740 0.375 0.000 1.763 46 C HN 1.469 nan 8.230 nan 0.000 0.491 47 S N 4.053 119.822 115.700 0.115 0.000 2.588 47 S HA 0.913 5.383 4.470 -0.000 0.000 0.275 47 S C -1.262 173.299 174.600 -0.064 0.000 1.130 47 S CA -0.578 57.630 58.200 0.013 0.000 0.855 47 S CB 1.406 64.589 63.200 -0.029 0.000 1.116 47 S HN 1.340 nan 8.310 nan 0.000 0.472 48 V N 0.982 120.786 119.914 -0.183 0.000 2.914 48 V HA 0.928 5.048 4.120 -0.000 0.000 0.314 48 V C -0.275 175.669 176.094 -0.249 0.000 1.084 48 V CA -1.004 61.061 62.300 -0.392 0.000 0.963 48 V CB 1.517 32.954 31.823 -0.642 0.000 1.025 48 V HN 1.298 nan 8.190 nan 0.000 0.432 49 R N 1.469 121.828 120.500 -0.236 0.000 2.728 49 R HA 0.589 4.929 4.340 -0.000 0.000 0.274 49 R C -1.420 174.802 176.300 -0.131 0.000 1.030 49 R CA -0.998 55.011 56.100 -0.151 0.000 0.876 49 R CB 1.687 31.923 30.300 -0.107 0.000 1.259 49 R HN 0.524 nan 8.270 nan 0.000 0.468 50 Q N 1.317 121.057 119.800 -0.098 0.000 2.423 50 Q HA 0.147 4.487 4.340 -0.000 0.000 0.235 50 Q C 0.514 176.477 176.000 -0.062 0.000 1.100 50 Q CA 0.302 56.056 55.803 -0.081 0.000 0.908 50 Q CB 1.130 29.826 28.738 -0.071 0.000 1.312 50 Q HN 0.764 nan 8.270 nan 0.000 0.497 51 S N 1.698 117.366 115.700 -0.054 0.000 2.419 51 S HA -0.046 4.424 4.470 -0.000 0.000 0.233 51 S C 0.735 175.318 174.600 -0.029 0.000 1.016 51 S CA 0.760 58.938 58.200 -0.036 0.000 0.974 51 S CB -0.118 63.068 63.200 -0.023 0.000 0.786 51 S HN 0.690 nan 8.310 nan 0.000 0.492 52 S N -1.279 114.401 115.700 -0.032 0.000 2.724 52 S HA 0.752 5.222 4.470 -0.000 0.000 0.278 52 S C 0.796 175.375 174.600 -0.035 0.000 1.190 52 S CA -0.326 57.858 58.200 -0.025 0.000 0.860 52 S CB 0.587 63.780 63.200 -0.012 0.000 1.206 52 S HN 0.640 nan 8.310 nan 0.000 0.507 53 A N 0.300 123.105 122.820 -0.026 0.000 1.933 53 A HA -0.033 4.287 4.320 -0.000 0.000 0.218 53 A C 2.069 179.621 177.584 -0.054 0.000 1.175 53 A CA 2.233 54.251 52.037 -0.032 0.000 0.628 53 A CB -1.120 17.873 19.000 -0.011 0.000 0.814 53 A HN 0.732 nan 8.150 nan 0.000 0.444 54 Q N -0.536 119.244 119.800 -0.033 0.000 2.376 54 Q HA 0.138 4.478 4.340 -0.000 0.000 0.206 54 Q C -0.242 175.712 176.000 -0.077 0.000 0.921 54 Q CA 0.432 56.209 55.803 -0.044 0.000 0.911 54 Q CB 0.301 29.069 28.738 0.049 0.000 1.032 54 Q HN 0.663 nan 8.270 nan 0.000 0.510 55 N N -0.455 118.215 118.700 -0.051 0.000 2.405 55 N HA 0.418 5.158 4.740 -0.000 0.000 0.285 55 N C -1.079 174.400 175.510 -0.051 0.000 1.262 55 N CA -0.565 52.460 53.050 -0.041 0.000 0.773 55 N CB 1.605 40.090 38.487 -0.003 0.000 1.490 55 N HN -0.073 nan 8.380 nan 0.000 0.486 56 R N 0.457 120.933 120.500 -0.040 0.000 2.803 56 R HA 0.453 4.793 4.340 -0.000 0.000 0.276 56 R C -0.726 175.553 176.300 -0.036 0.000 0.978 56 R CA -0.690 55.371 56.100 -0.064 0.000 0.939 56 R CB 2.352 32.605 30.300 -0.077 0.000 1.179 56 R HN 0.473 nan 8.270 nan 0.000 0.472 57 K N 2.358 122.706 120.400 -0.087 0.000 2.565 57 K HA 0.263 4.583 4.320 -0.000 0.000 0.249 57 K C -1.671 174.879 176.600 -0.083 0.000 0.958 57 K CA -0.536 55.736 56.287 -0.024 0.000 0.806 57 K CB 1.131 33.628 32.500 -0.006 0.000 1.194 57 K HN 0.434 nan 8.250 nan 0.000 0.434 58 Y N 1.449 121.755 120.300 0.009 0.000 2.313 58 Y HA 0.238 4.788 4.550 -0.000 0.000 0.332 58 Y C 0.213 176.127 175.900 0.024 0.000 1.071 58 Y CA 0.047 58.158 58.100 0.018 0.000 1.169 58 Y CB 2.092 40.564 38.460 0.020 0.000 1.192 58 Y HN 0.384 nan 8.280 nan 0.000 0.487 59 T N 5.793 120.441 114.554 0.156 0.000 2.833 59 T HA 0.541 4.891 4.350 -0.000 0.000 0.297 59 T C -0.434 174.350 174.700 0.140 0.000 1.015 59 T CA -0.493 61.677 62.100 0.116 0.000 0.963 59 T CB -0.014 68.894 68.868 0.066 0.000 0.955 59 T HN 0.355 nan 8.240 nan 0.000 0.449 60 I N 3.388 124.039 120.570 0.135 0.000 2.404 60 I HA 0.483 4.653 4.170 -0.000 0.000 0.293 60 I C 0.053 176.245 176.117 0.124 0.000 0.992 60 I CA -0.829 60.554 61.300 0.138 0.000 1.149 60 I CB 1.623 39.690 38.000 0.111 0.000 1.315 60 I HN 0.259 nan 8.210 nan 0.000 0.446 61 K N 5.404 125.892 120.400 0.146 0.000 2.378 61 K HA 0.771 5.091 4.320 -0.000 0.000 0.252 61 K C -1.425 175.268 176.600 0.156 0.000 0.931 61 K CA -0.761 55.613 56.287 0.144 0.000 0.794 61 K CB 3.122 35.711 32.500 0.148 0.000 1.181 61 K HN 0.263 nan 8.250 nan 0.000 0.425 62 V N 1.734 121.730 119.914 0.137 0.000 2.735 62 V HA 0.379 4.499 4.120 -0.000 0.000 0.310 62 V C -0.763 175.378 176.094 0.079 0.000 1.061 62 V CA -0.904 61.468 62.300 0.120 0.000 0.913 62 V CB 2.088 33.972 31.823 0.102 0.000 1.005 62 V HN 0.746 nan 8.190 nan 0.000 0.428 63 E N 1.821 122.039 120.200 0.031 0.000 2.224 63 E HA 0.661 5.011 4.350 -0.000 0.000 0.265 63 E C -1.671 174.830 176.600 -0.165 0.000 0.878 63 E CA -0.459 55.866 56.400 -0.124 0.000 0.759 63 E CB 2.533 32.167 29.700 -0.110 0.000 1.164 63 E HN 0.449 nan 8.360 nan 0.000 0.414 64 V N 5.354 125.114 119.914 -0.256 0.000 2.487 64 V HA 0.404 4.524 4.120 -0.000 0.000 0.298 64 V C -2.172 173.696 176.094 -0.375 0.000 1.028 64 V CA -1.813 60.285 62.300 -0.337 0.000 0.860 64 V CB 1.731 33.458 31.823 -0.161 0.000 0.991 64 V HN 0.589 nan 8.190 nan 0.000 0.427 65 P HA 0.224 nan 4.420 nan 0.000 0.277 65 P C -1.011 176.211 177.300 -0.130 0.000 1.240 65 P CA -0.685 62.252 63.100 -0.272 0.000 0.798 65 P CB 1.260 32.783 31.700 -0.296 0.000 0.979 66 K N 2.075 122.495 120.400 0.032 0.000 2.312 66 K HA 0.195 4.515 4.320 -0.000 0.000 0.287 66 K C 0.440 177.153 176.600 0.188 0.000 1.062 66 K CA -0.404 55.934 56.287 0.084 0.000 0.934 66 K CB 0.442 32.981 32.500 0.065 0.000 1.027 66 K HN 0.132 nan 8.250 nan 0.000 0.478 67 V N 3.540 123.521 119.914 0.112 0.000 2.685 67 V HA 0.045 4.165 4.120 -0.000 0.000 0.244 67 V C 0.780 176.967 176.094 0.154 0.000 1.054 67 V CA 0.743 63.118 62.300 0.125 0.000 1.076 67 V CB -0.107 31.768 31.823 0.086 0.000 0.725 67 V HN 0.904 nan 8.190 nan 0.000 0.467 68 A N 1.150 124.042 122.820 0.119 0.000 2.548 68 A HA 0.327 4.646 4.320 -0.000 0.000 0.247 68 A C 1.354 179.048 177.584 0.184 0.000 1.067 68 A CA 0.889 52.989 52.037 0.104 0.000 0.757 68 A CB -0.653 18.374 19.000 0.044 0.000 0.996 68 A HN 1.470 nan 8.150 nan 0.000 0.504 69 T N -0.826 113.826 114.554 0.162 0.000 5.334 69 T HA -0.291 4.059 4.350 -0.000 0.000 0.288 69 T C 0.214 175.076 174.700 0.269 0.000 1.733 69 T CA 1.574 63.795 62.100 0.201 0.000 2.925 69 T CB -2.410 66.582 68.868 0.206 0.000 1.649 69 T HN 1.449 nan 8.240 nan 0.000 1.007 70 Q N 0.624 120.552 119.800 0.215 0.000 2.373 70 Q HA 0.408 4.748 4.340 -0.000 0.000 0.255 70 Q C -0.792 175.171 176.000 -0.062 0.000 0.980 70 Q CA 0.249 56.067 55.803 0.025 0.000 0.882 70 Q CB 0.712 29.479 28.738 0.049 0.000 1.249 70 Q HN 0.509 nan 8.270 nan 0.000 0.438 71 T N 3.677 118.124 114.554 -0.179 0.000 2.874 71 T HA 0.244 4.594 4.350 -0.000 0.000 0.321 71 T C -0.561 174.063 174.700 -0.125 0.000 1.075 71 T CA -0.563 61.464 62.100 -0.122 0.000 0.966 71 T CB 0.776 69.564 68.868 -0.133 0.000 1.001 71 T HN 0.473 nan 8.240 nan 0.000 0.476 72 V N 3.264 123.133 119.914 -0.075 0.000 2.506 72 V HA 0.238 4.358 4.120 -0.000 0.000 0.296 72 V C 1.639 177.693 176.094 -0.065 0.000 1.004 72 V CA 1.293 63.556 62.300 -0.061 0.000 1.150 72 V CB -0.450 31.355 31.823 -0.030 0.000 0.911 72 V HN 1.227 nan 8.190 nan 0.000 0.476 73 G N 3.420 112.175 108.800 -0.074 0.000 2.159 73 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.256 73 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.256 73 G C 0.514 175.365 174.900 -0.082 0.000 0.977 73 G CA 0.037 45.097 45.100 -0.066 0.000 0.652 73 G HN 1.351 nan 8.290 nan 0.000 0.531 74 G N -1.282 107.447 108.800 -0.117 0.000 2.557 74 G HA2 0.603 4.563 3.960 -0.000 0.000 0.292 74 G HA3 0.603 4.563 3.960 -0.000 0.000 0.292 74 G C -0.081 174.729 174.900 -0.149 0.000 1.237 74 G CA 0.004 45.028 45.100 -0.126 0.000 0.978 74 G HN 0.878 nan 8.290 nan 0.000 0.498 75 V N 1.016 120.852 119.914 -0.129 0.000 2.348 75 V HA 0.268 4.388 4.120 -0.000 0.000 0.270 75 V C -0.263 175.727 176.094 -0.173 0.000 1.037 75 V CA -0.187 62.041 62.300 -0.121 0.000 0.872 75 V CB 0.662 32.444 31.823 -0.069 0.000 1.002 75 V HN 0.702 nan 8.190 nan 0.000 0.464 76 E N 5.968 126.016 120.200 -0.254 0.000 2.182 76 E HA 0.543 4.893 4.350 -0.000 0.000 0.258 76 E C -1.360 175.159 176.600 -0.136 0.000 0.879 76 E CA -0.737 55.436 56.400 -0.379 0.000 0.754 76 E CB 1.949 31.012 29.700 -1.063 0.000 1.162 76 E HN 0.299 nan 8.360 nan 0.000 0.419 77 L N 3.365 124.621 121.223 0.055 0.000 2.341 77 L HA 0.560 4.900 4.340 -0.000 0.000 0.267 77 L C -2.021 174.999 176.870 0.250 0.000 1.009 77 L CA -2.333 52.597 54.840 0.150 0.000 0.819 77 L CB 0.719 42.826 42.059 0.081 0.000 1.323 77 L HN 0.463 nan 8.230 nan 0.000 0.425 78 P HA 0.211 nan 4.420 nan 0.000 0.279 78 P C 0.918 178.362 177.300 0.240 0.000 1.239 78 P CA -0.443 62.757 63.100 0.167 0.000 0.789 78 P CB 1.637 33.401 31.700 0.107 0.000 0.933 79 V N 2.398 122.423 119.914 0.185 0.000 2.380 79 V HA -0.288 3.832 4.120 -0.000 0.000 0.251 79 V C 2.529 178.762 176.094 0.231 0.000 1.063 79 V CA 2.619 65.043 62.300 0.207 0.000 1.055 79 V CB -1.462 30.449 31.823 0.147 0.000 0.657 79 V HN 0.775 nan 8.190 nan 0.000 0.455 80 A N -0.515 122.413 122.820 0.181 0.000 2.172 80 A HA 0.091 4.411 4.320 -0.000 0.000 0.216 80 A C 2.245 179.895 177.584 0.110 0.000 1.154 80 A CA 1.545 53.686 52.037 0.173 0.000 0.701 80 A CB -0.406 18.659 19.000 0.109 0.000 0.789 80 A HN 0.578 nan 8.150 nan 0.000 0.465 81 A N -2.112 120.750 122.820 0.071 0.000 2.081 81 A HA 0.149 4.469 4.320 -0.000 0.000 0.214 81 A C 1.236 178.648 177.584 -0.287 0.000 1.158 81 A CA 0.386 52.343 52.037 -0.135 0.000 0.724 81 A CB -0.432 18.434 19.000 -0.223 0.000 0.826 81 A HN 0.678 nan 8.150 nan 0.000 0.463 82 W N 0.318 121.616 121.300 -0.003 0.000 2.926 82 W HA 0.442 5.102 4.660 -0.000 0.000 0.419 82 W C 0.212 176.679 176.519 -0.087 0.000 0.993 82 W CA -0.306 57.017 57.345 -0.038 0.000 2.025 82 W CB 0.473 29.913 29.460 -0.034 0.000 1.152 82 W HN -0.003 nan 8.180 nan 0.000 0.659 83 R N -0.293 120.235 120.500 0.047 0.000 2.604 83 R HA 0.494 4.834 4.340 -0.000 0.000 0.270 83 R C -0.740 175.408 176.300 -0.253 0.000 1.052 83 R CA -0.659 55.344 56.100 -0.161 0.000 0.902 83 R CB 2.138 32.270 30.300 -0.279 0.000 1.233 83 R HN -0.280 nan 8.270 nan 0.000 0.455 84 S N 1.361 116.852 115.700 -0.349 0.000 2.537 84 S HA 0.585 5.055 4.470 -0.000 0.000 0.301 84 S C -1.377 172.986 174.600 -0.396 0.000 1.092 84 S CA -0.564 57.508 58.200 -0.213 0.000 1.048 84 S CB 0.853 63.994 63.200 -0.099 0.000 1.053 84 S HN 0.355 nan 8.310 nan 0.000 0.501 85 Y N 1.465 121.774 120.300 0.015 0.000 2.350 85 Y HA 0.584 5.134 4.550 0.000 0.000 0.338 85 Y C -0.389 175.529 175.900 0.030 0.000 0.961 85 Y CA -0.986 57.130 58.100 0.026 0.000 1.100 85 Y CB 1.106 39.582 38.460 0.027 0.000 1.179 85 Y HN 0.467 nan 8.280 nan 0.000 0.454 86 L N 4.094 125.411 121.223 0.156 0.000 2.322 86 L HA 0.592 4.932 4.340 -0.000 0.000 0.279 86 L C -0.936 176.008 176.870 0.124 0.000 1.036 86 L CA -0.391 54.518 54.840 0.114 0.000 0.807 86 L CB 1.280 43.388 42.059 0.082 0.000 1.226 86 L HN 0.703 nan 8.230 nan 0.000 0.433 87 N N 5.567 124.326 118.700 0.097 0.000 2.558 87 N HA 0.386 5.126 4.740 -0.000 0.000 0.285 87 N C -1.668 173.883 175.510 0.069 0.000 1.112 87 N CA -0.268 52.834 53.050 0.087 0.000 0.857 87 N CB 1.155 39.688 38.487 0.076 0.000 1.376 87 N HN 0.690 nan 8.380 nan 0.000 0.526 88 M N 1.582 121.225 119.600 0.072 0.000 2.336 88 M HA 0.387 4.867 4.480 -0.000 0.000 0.342 88 M C -0.440 175.902 176.300 0.070 0.000 1.128 88 M CA -0.440 54.898 55.300 0.062 0.000 1.016 88 M CB 2.037 34.670 32.600 0.056 0.000 1.665 88 M HN 0.112 nan 8.290 nan 0.000 0.445 89 E N 3.059 123.296 120.200 0.062 0.000 2.244 89 E HA 0.393 4.743 4.350 -0.000 0.000 0.260 89 E C -1.714 174.930 176.600 0.074 0.000 0.884 89 E CA -0.775 55.668 56.400 0.071 0.000 0.777 89 E CB 2.797 32.530 29.700 0.054 0.000 1.197 89 E HN 0.356 nan 8.360 nan 0.000 0.416 90 L N 2.827 124.115 121.223 0.109 0.000 2.294 90 L HA 0.343 4.683 4.340 -0.000 0.000 0.283 90 L C -0.676 176.274 176.870 0.134 0.000 1.015 90 L CA -0.070 54.834 54.840 0.107 0.000 0.831 90 L CB 1.575 43.690 42.059 0.092 0.000 1.217 90 L HN 0.308 nan 8.230 nan 0.000 0.420 91 T N 6.778 121.385 114.554 0.088 0.000 2.749 91 T HA 0.607 4.957 4.350 -0.000 0.000 0.287 91 T C -0.128 174.620 174.700 0.078 0.000 0.970 91 T CA 0.003 62.149 62.100 0.076 0.000 0.980 91 T CB 0.371 69.269 68.868 0.051 0.000 0.924 91 T HN 0.390 nan 8.240 nan 0.000 0.456 92 I N 5.492 126.114 120.570 0.086 0.000 2.439 92 I HA 0.318 4.488 4.170 -0.000 0.000 0.285 92 I C -2.454 173.694 176.117 0.050 0.000 1.021 92 I CA -2.721 58.627 61.300 0.080 0.000 1.091 92 I CB 2.197 40.265 38.000 0.114 0.000 1.242 92 I HN 0.290 nan 8.210 nan 0.000 0.439 93 P HA 0.025 nan 4.420 nan 0.000 0.265 93 P C 1.212 178.479 177.300 -0.055 0.000 1.187 93 P CA -0.001 63.131 63.100 0.053 0.000 0.766 93 P CB 0.496 32.312 31.700 0.194 0.000 0.820 94 I N -1.758 118.649 120.570 -0.272 0.000 3.010 94 I HA -0.171 3.999 4.170 -0.000 0.000 0.271 94 I C 0.580 176.438 176.117 -0.431 0.000 1.293 94 I CA 1.432 62.505 61.300 -0.379 0.000 1.452 94 I CB -0.805 36.903 38.000 -0.487 0.000 1.082 94 I HN 0.137 nan 8.210 nan 0.000 0.484 95 F N 2.165 122.125 119.950 0.017 0.000 2.789 95 F HA 0.425 4.952 4.527 -0.000 0.000 0.300 95 F C 1.847 177.657 175.800 0.016 0.000 1.132 95 F CA -0.154 57.855 58.000 0.014 0.000 1.404 95 F CB -0.507 38.499 39.000 0.011 0.000 1.114 95 F HN 0.016 nan 8.300 nan 0.000 0.584 96 A N 1.098 123.998 122.820 0.134 0.000 2.488 96 A HA 0.400 4.720 4.320 -0.000 0.000 0.249 96 A C 0.774 178.399 177.584 0.067 0.000 1.083 96 A CA 0.093 52.188 52.037 0.096 0.000 0.768 96 A CB -0.337 18.707 19.000 0.074 0.000 1.017 96 A HN 0.300 nan 8.150 nan 0.000 0.496 97 T N 0.451 115.042 114.554 0.061 0.000 2.862 97 T HA 0.252 4.602 4.350 -0.000 0.000 0.276 97 T C 0.993 175.713 174.700 0.034 0.000 0.974 97 T CA -0.332 61.795 62.100 0.045 0.000 0.966 97 T CB 0.495 69.388 68.868 0.042 0.000 1.072 97 T HN 0.475 nan 8.240 nan 0.000 0.538 98 N N 0.433 119.150 118.700 0.027 0.000 2.192 98 N HA -0.086 4.654 4.740 -0.000 0.000 0.188 98 N C 2.088 177.606 175.510 0.013 0.000 1.013 98 N CA 1.462 54.524 53.050 0.020 0.000 0.863 98 N CB -0.663 37.834 38.487 0.017 0.000 0.990 98 N HN 0.585 nan 8.380 nan 0.000 0.430 99 S N 0.488 116.197 115.700 0.015 0.000 2.338 99 S HA -0.091 4.379 4.470 -0.000 0.000 0.218 99 S C 1.244 175.850 174.600 0.011 0.000 1.032 99 S CA 0.993 59.199 58.200 0.011 0.000 0.999 99 S CB -0.333 62.874 63.200 0.013 0.000 0.905 99 S HN 0.348 nan 8.310 nan 0.000 0.439 100 D N 0.902 121.314 120.400 0.020 0.000 2.158 100 D HA -0.116 4.524 4.640 -0.000 0.000 0.197 100 D C 1.992 178.300 176.300 0.014 0.000 0.995 100 D CA 0.966 54.980 54.000 0.023 0.000 0.846 100 D CB -0.493 40.330 40.800 0.040 0.000 0.941 100 D HN 0.362 nan 8.370 nan 0.000 0.456 101 C N 0.680 119.988 119.300 0.012 0.000 2.446 101 C HA -0.032 4.428 4.460 -0.000 0.000 0.279 101 C C 2.530 177.507 174.990 -0.023 0.000 1.366 101 C CA 0.152 59.168 59.018 -0.004 0.000 1.763 101 C CB -0.701 27.041 27.740 0.002 0.000 1.929 101 C HN 0.388 nan 8.230 nan 0.000 0.509 102 E N 0.414 120.604 120.200 -0.016 0.000 2.152 102 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 102 E C 1.990 178.577 176.600 -0.023 0.000 0.983 102 E CA 0.699 57.085 56.400 -0.024 0.000 0.818 102 E CB -0.155 29.536 29.700 -0.016 0.000 0.758 102 E HN 0.587 nan 8.360 nan 0.000 0.467 103 L N 0.828 122.043 121.223 -0.014 0.000 2.093 103 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 103 L C 2.081 178.941 176.870 -0.016 0.000 1.085 103 L CA 1.106 55.939 54.840 -0.012 0.000 0.755 103 L CB 0.004 42.061 42.059 -0.003 0.000 0.904 103 L HN 0.101 nan 8.230 nan 0.000 0.435 104 I N -1.557 119.003 120.570 -0.018 0.000 2.286 104 I HA -0.262 3.908 4.170 -0.000 0.000 0.248 104 I C 2.255 178.348 176.117 -0.040 0.000 1.115 104 I CA 0.974 62.260 61.300 -0.023 0.000 1.392 104 I CB -0.255 37.732 38.000 -0.022 0.000 1.065 104 I HN 0.066 nan 8.210 nan 0.000 0.418 105 V N 0.788 120.670 119.914 -0.053 0.000 2.358 105 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 105 V C 2.377 178.442 176.094 -0.049 0.000 1.047 105 V CA 1.738 63.998 62.300 -0.066 0.000 1.035 105 V CB -0.686 31.090 31.823 -0.078 0.000 0.658 105 V HN 0.378 nan 8.190 nan 0.000 0.452 106 K N 0.289 120.667 120.400 -0.037 0.000 2.097 106 K HA -0.120 4.200 4.320 -0.000 0.000 0.206 106 K C 2.301 178.887 176.600 -0.024 0.000 1.049 106 K CA 1.408 57.678 56.287 -0.029 0.000 0.933 106 K CB -0.383 32.104 32.500 -0.022 0.000 0.717 106 K HN 0.484 nan 8.250 nan 0.000 0.442 107 A N 1.211 124.017 122.820 -0.022 0.000 1.902 107 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 107 A C 2.093 179.666 177.584 -0.019 0.000 1.181 107 A CA 1.410 53.437 52.037 -0.017 0.000 0.623 107 A CB -0.396 18.596 19.000 -0.013 0.000 0.818 107 A HN 0.181 nan 8.150 nan 0.000 0.443 108 M N -0.953 118.631 119.600 -0.026 0.000 2.175 108 M HA -0.185 4.295 4.480 -0.000 0.000 0.264 108 M C 2.366 178.651 176.300 -0.025 0.000 1.063 108 M CA 1.409 56.693 55.300 -0.026 0.000 1.119 108 M CB -0.401 32.176 32.600 -0.038 0.000 1.377 108 M HN 0.503 nan 8.290 nan 0.000 0.415 109 Q N -0.178 119.605 119.800 -0.029 0.000 2.119 109 Q HA -0.068 4.272 4.340 -0.000 0.000 0.201 109 Q C 2.256 178.244 176.000 -0.019 0.000 0.972 109 Q CA 1.377 57.164 55.803 -0.026 0.000 0.847 109 Q CB -0.367 28.353 28.738 -0.030 0.000 0.903 109 Q HN 0.658 nan 8.270 nan 0.000 0.433 110 G N 1.356 110.145 108.800 -0.018 0.000 2.418 110 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 110 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 110 G C 1.425 176.317 174.900 -0.013 0.000 1.158 110 G CA 0.578 45.669 45.100 -0.015 0.000 0.771 110 G HN 0.256 nan 8.290 nan 0.000 0.545 111 L N 0.143 121.358 121.223 -0.012 0.000 2.081 111 L HA 0.036 4.376 4.340 -0.000 0.000 0.212 111 L C 2.108 178.973 176.870 -0.008 0.000 1.080 111 L CA 1.599 56.434 54.840 -0.010 0.000 0.754 111 L CB -0.111 41.943 42.059 -0.008 0.000 0.893 111 L HN 0.214 nan 8.230 nan 0.000 0.433 112 L N -1.004 120.214 121.223 -0.008 0.000 2.728 112 L HA 0.169 4.509 4.340 -0.000 0.000 0.238 112 L C 0.851 177.718 176.870 -0.005 0.000 1.143 112 L CA -0.278 54.560 54.840 -0.004 0.000 0.937 112 L CB -0.388 41.670 42.059 -0.002 0.000 1.225 112 L HN 0.076 nan 8.230 nan 0.000 0.507 113 K N 1.131 121.526 120.400 -0.008 0.000 2.414 113 K HA 0.009 4.329 4.320 -0.000 0.000 0.272 113 K C -0.170 176.427 176.600 -0.005 0.000 0.993 113 K CA -0.428 55.855 56.287 -0.007 0.000 0.964 113 K CB 0.617 33.111 32.500 -0.010 0.000 0.925 113 K HN -0.071 nan 8.250 nan 0.000 0.487 114 D N 1.641 122.039 120.400 -0.004 0.000 2.472 114 D HA 0.046 4.686 4.640 -0.000 0.000 0.237 114 D C 1.051 177.349 176.300 -0.004 0.000 1.141 114 D CA 1.761 55.760 54.000 -0.002 0.000 0.875 114 D CB 0.848 41.648 40.800 -0.000 0.000 1.192 114 D HN 0.830 nan 8.370 nan 0.000 0.450 115 G N 2.273 111.070 108.800 -0.004 0.000 2.225 115 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.254 115 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.254 115 G C 0.568 175.460 174.900 -0.013 0.000 0.988 115 G CA -0.126 44.970 45.100 -0.007 0.000 0.625 115 G HN 0.520 nan 8.290 nan 0.000 0.527 116 N N 1.285 119.976 118.700 -0.014 0.000 2.513 116 N HA 0.426 5.166 4.740 -0.000 0.000 0.274 116 N C -0.947 174.548 175.510 -0.026 0.000 1.189 116 N CA -1.436 51.602 53.050 -0.020 0.000 0.975 116 N CB 1.098 39.575 38.487 -0.016 0.000 1.157 116 N HN -0.010 nan 8.380 nan 0.000 0.465 117 P HA -0.209 nan 4.420 nan 0.000 0.216 117 P C 1.438 178.716 177.300 -0.037 0.000 1.167 117 P CA 1.299 64.367 63.100 -0.053 0.000 0.933 117 P CB 0.211 31.875 31.700 -0.059 0.000 0.793 118 I N -0.469 120.087 120.570 -0.023 0.000 2.099 118 I HA -0.170 4.000 4.170 -0.000 0.000 0.239 118 I C -0.427 175.689 176.117 -0.002 0.000 1.066 118 I CA 2.458 63.752 61.300 -0.010 0.000 1.324 118 I CB -3.139 34.858 38.000 -0.005 0.000 1.037 118 I HN 0.126 nan 8.210 nan 0.000 0.401 119 P HA -0.060 nan 4.420 nan 0.000 0.218 119 P C 1.768 179.073 177.300 0.008 0.000 1.149 119 P CA 1.314 64.418 63.100 0.005 0.000 0.817 119 P CB 0.009 31.711 31.700 0.004 0.000 0.785 120 S N 0.414 116.115 115.700 0.002 0.000 2.383 120 S HA -0.035 4.435 4.470 -0.000 0.000 0.227 120 S C 2.253 176.866 174.600 0.021 0.000 1.026 120 S CA 1.237 59.442 58.200 0.007 0.000 0.981 120 S CB -0.868 62.329 63.200 -0.006 0.000 0.818 120 S HN 0.201 nan 8.310 nan 0.000 0.472 121 A N 1.705 124.534 122.820 0.015 0.000 1.873 121 A HA 0.005 4.325 4.320 -0.000 0.000 0.215 121 A C 2.069 179.677 177.584 0.041 0.000 1.186 121 A CA 1.068 53.127 52.037 0.038 0.000 0.616 121 A CB -0.708 18.306 19.000 0.024 0.000 0.823 121 A HN 0.453 nan 8.150 nan 0.000 0.442 122 I N -0.066 120.521 120.570 0.027 0.000 2.163 122 I HA -0.292 3.878 4.170 -0.000 0.000 0.243 122 I C 2.862 178.994 176.117 0.025 0.000 1.085 122 I CA 1.218 62.534 61.300 0.026 0.000 1.347 122 I CB -0.369 37.643 38.000 0.022 0.000 1.044 122 I HN 0.344 nan 8.210 nan 0.000 0.408 123 A N 0.355 123.190 122.820 0.024 0.000 2.178 123 A HA 0.061 4.381 4.320 -0.000 0.000 0.218 123 A C 1.994 179.593 177.584 0.025 0.000 1.157 123 A CA 1.609 53.660 52.037 0.023 0.000 0.689 123 A CB -0.493 18.520 19.000 0.021 0.000 0.787 123 A HN 0.469 nan 8.150 nan 0.000 0.465 124 A N -1.313 121.527 122.820 0.034 0.000 2.564 124 A HA 0.391 4.711 4.320 -0.000 0.000 0.279 124 A C 0.584 178.189 177.584 0.034 0.000 1.232 124 A CA 0.042 52.101 52.037 0.037 0.000 0.950 124 A CB -0.187 18.847 19.000 0.058 0.000 1.138 124 A HN 0.333 nan 8.150 nan 0.000 0.526 125 N N 0.193 118.909 118.700 0.027 0.000 2.735 125 N HA -0.134 4.606 4.740 -0.000 0.000 0.248 125 N C -0.265 175.264 175.510 0.031 0.000 1.083 125 N CA 1.312 54.373 53.050 0.020 0.000 0.703 125 N CB -1.205 37.285 38.487 0.005 0.000 1.005 125 N HN 0.522 nan 8.380 nan 0.000 0.550 126 S N -1.698 114.036 115.700 0.057 0.000 2.751 126 S HA 0.880 5.350 4.470 -0.000 0.000 0.310 126 S C 0.929 175.587 174.600 0.096 0.000 1.128 126 S CA -0.198 58.055 58.200 0.089 0.000 0.931 126 S CB 2.378 65.679 63.200 0.169 0.000 1.177 126 S HN 0.369 nan 8.310 nan 0.000 0.530 127 G N -0.155 108.725 108.800 0.133 0.000 2.990 127 G HA2 0.641 4.601 3.960 -0.000 0.000 0.208 127 G HA3 0.641 4.601 3.960 -0.000 0.000 0.208 127 G C -0.924 174.065 174.900 0.148 0.000 1.334 127 G CA -0.562 44.603 45.100 0.109 0.000 1.024 127 G HN 0.483 nan 8.290 nan 0.000 0.574 128 I N 0.421 121.049 120.570 0.096 0.000 2.488 128 I HA 0.533 4.703 4.170 -0.000 0.000 0.299 128 I C -0.254 175.931 176.117 0.113 0.000 0.984 128 I CA -0.578 60.732 61.300 0.016 0.000 1.250 128 I CB 0.784 38.771 38.000 -0.022 0.000 1.389 128 I HN 0.691 nan 8.210 nan 0.000 0.488 129 Y N 0.000 120.301 120.300 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 58.100 58.100 0.001 0.000 1.940 129 Y CB 0.000 38.460 38.460 0.000 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758