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 1bms_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSAQNRKYTI KVEVPKVATQ TVGGVELNVA 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 0.000 177.627 177.584 0.071 0.000 1.274 1 A CA 0.000 52.070 52.037 0.055 0.000 0.836 1 A CB 0.000 19.030 19.000 0.050 0.000 0.831 2 S N -0.269 115.485 115.700 0.090 0.000 2.740 2 S HA 0.280 4.750 4.470 0.000 0.000 0.320 2 S C -0.421 174.264 174.600 0.142 0.000 0.781 2 S CA 0.290 58.565 58.200 0.124 0.000 0.746 2 S CB -0.129 63.148 63.200 0.129 0.000 0.982 2 S HN 2.063 nan 8.310 nan 0.000 0.525 3 N N 3.264 122.056 118.700 0.154 0.000 2.336 3 N HA 0.117 4.857 4.740 0.000 0.000 0.189 3 N C 0.083 175.763 175.510 0.283 0.000 1.113 3 N CA -0.053 53.095 53.050 0.164 0.000 0.858 3 N CB -0.109 38.442 38.487 0.107 0.000 0.970 3 N HN 0.416 nan 8.380 nan 0.000 0.471 4 F N 3.366 123.373 119.950 0.096 0.000 2.678 4 F HA 0.284 4.811 4.527 0.000 0.000 0.358 4 F C 0.291 176.161 175.800 0.117 0.000 1.256 4 F CA -0.992 57.036 58.000 0.047 0.000 1.278 4 F CB -1.191 37.731 39.000 -0.131 0.000 1.681 4 F HN 0.034 nan 8.300 nan 0.000 0.661 5 T N 0.623 115.510 114.554 0.554 0.000 2.926 5 T HA 0.391 4.741 4.350 0.000 0.000 0.289 5 T C -0.368 174.686 174.700 0.589 0.000 1.054 5 T CA -0.995 61.340 62.100 0.393 0.000 1.015 5 T CB 2.058 71.087 68.868 0.268 0.000 1.167 5 T HN 0.478 nan 8.240 nan 0.000 0.526 6 Q N 0.635 120.649 119.800 0.357 0.000 2.354 6 Q HA 0.535 4.875 4.340 0.000 0.000 0.244 6 Q C -1.223 174.986 176.000 0.347 0.000 0.969 6 Q CA -0.697 55.291 55.803 0.307 0.000 0.885 6 Q CB 0.388 29.200 28.738 0.123 0.000 1.241 6 Q HN 0.749 nan 8.270 nan 0.000 0.461 7 F N -0.585 119.392 119.950 0.045 0.000 2.713 7 F HA 0.484 5.011 4.527 0.000 0.000 0.311 7 F C -1.511 174.249 175.800 -0.067 0.000 1.141 7 F CA -1.405 56.578 58.000 -0.028 0.000 0.939 7 F CB 0.826 39.779 39.000 -0.078 0.000 1.325 7 F HN 0.308 nan 8.300 nan 0.000 0.453 8 V N 3.325 123.305 119.914 0.110 0.000 2.385 8 V HA 0.344 4.464 4.120 0.000 0.000 0.269 8 V C 0.212 176.315 176.094 0.016 0.000 1.043 8 V CA -0.225 62.051 62.300 -0.041 0.000 0.906 8 V CB 0.914 32.722 31.823 -0.024 0.000 0.995 8 V HN 1.067 nan 8.190 nan 0.000 0.467 9 L N 6.536 127.653 121.223 -0.177 0.000 2.095 9 L HA 0.306 4.646 4.340 0.000 0.000 0.204 9 L C 0.776 177.604 176.870 -0.069 0.000 1.080 9 L CA 1.740 56.526 54.840 -0.091 0.000 0.759 9 L CB 0.338 42.247 42.059 -0.251 0.000 0.914 9 L HN 0.604 nan 8.230 nan 0.000 0.439 10 V N 0.836 120.663 119.914 -0.144 0.000 2.376 10 V HA 0.259 4.379 4.120 0.000 0.000 0.287 10 V C -1.106 174.940 176.094 -0.079 0.000 1.015 10 V CA -0.846 61.394 62.300 -0.101 0.000 0.834 10 V CB 1.196 32.932 31.823 -0.144 0.000 1.001 10 V HN 0.138 nan 8.190 nan 0.000 0.428 11 D N 3.920 124.296 120.400 -0.040 0.000 2.441 11 D HA 0.190 4.830 4.640 0.000 0.000 0.221 11 D C 0.615 176.900 176.300 -0.025 0.000 1.156 11 D CA 0.030 54.012 54.000 -0.030 0.000 0.896 11 D CB 0.508 41.299 40.800 -0.015 0.000 1.028 11 D HN 0.366 nan 8.370 nan 0.000 0.509 12 N N 2.958 121.639 118.700 -0.031 0.000 2.327 12 N HA 0.195 4.935 4.740 0.000 0.000 0.231 12 N C 0.430 175.930 175.510 -0.017 0.000 1.130 12 N CA 0.200 53.237 53.050 -0.021 0.000 0.845 12 N CB 0.627 39.099 38.487 -0.024 0.000 1.073 12 N HN 0.656 nan 8.380 nan 0.000 0.496 13 G N 0.317 109.108 108.800 -0.016 0.000 2.370 13 G HA2 -0.180 3.780 3.960 0.000 0.000 0.295 13 G HA3 -0.180 3.780 3.960 0.000 0.000 0.295 13 G C 1.101 175.993 174.900 -0.014 0.000 1.045 13 G CA 0.591 45.683 45.100 -0.013 0.000 1.199 13 G HN 0.632 nan 8.290 nan 0.000 0.513 14 G N -0.754 108.035 108.800 -0.017 0.000 2.507 14 G HA2 -0.083 3.877 3.960 0.000 0.000 0.240 14 G HA3 -0.083 3.877 3.960 0.000 0.000 0.240 14 G C 1.001 175.889 174.900 -0.020 0.000 1.119 14 G CA 1.552 46.642 45.100 -0.017 0.000 0.664 14 G HN 2.567 nan 8.290 nan 0.000 0.516 15 T N -2.029 112.514 114.554 -0.019 0.000 2.832 15 T HA 0.637 4.987 4.350 0.000 0.000 0.313 15 T C 1.098 175.784 174.700 -0.023 0.000 1.035 15 T CA 0.663 62.752 62.100 -0.019 0.000 0.950 15 T CB 0.988 69.848 68.868 -0.013 0.000 0.984 15 T HN 2.247 nan 8.240 nan 0.000 0.486 16 G N 2.542 111.324 108.800 -0.029 0.000 2.164 16 G HA2 -0.167 3.793 3.960 0.000 0.000 0.212 16 G HA3 -0.167 3.793 3.960 0.000 0.000 0.212 16 G C -0.442 174.425 174.900 -0.055 0.000 1.031 16 G CA -0.644 44.435 45.100 -0.036 0.000 0.730 16 G HN 0.752 nan 8.290 nan 0.000 0.501 17 D N -0.201 120.162 120.400 -0.062 0.000 2.389 17 D HA 0.398 5.038 4.640 0.000 0.000 0.247 17 D C 0.656 176.875 176.300 -0.136 0.000 1.128 17 D CA 0.070 54.019 54.000 -0.086 0.000 0.884 17 D CB 1.723 42.481 40.800 -0.069 0.000 1.194 17 D HN 0.105 nan 8.370 nan 0.000 0.441 18 V N 2.669 122.458 119.914 -0.209 0.000 2.334 18 V HA 0.207 4.327 4.120 0.000 0.000 0.267 18 V C 0.686 176.590 176.094 -0.317 0.000 1.040 18 V CA -0.414 61.680 62.300 -0.343 0.000 0.866 18 V CB 0.947 32.372 31.823 -0.664 0.000 1.019 18 V HN 0.572 nan 8.190 nan 0.000 0.468 19 T N 4.585 118.990 114.554 -0.248 0.000 2.867 19 T HA 0.659 5.009 4.350 0.000 0.000 0.282 19 T C -0.739 173.796 174.700 -0.275 0.000 1.000 19 T CA -0.414 61.543 62.100 -0.238 0.000 1.042 19 T CB 1.640 70.425 68.868 -0.139 0.000 0.973 19 T HN 0.322 nan 8.240 nan 0.000 0.465 20 V N 3.375 123.047 119.914 -0.403 0.000 2.628 20 V HA 0.874 4.994 4.120 0.000 0.000 0.306 20 V C -0.016 175.978 176.094 -0.166 0.000 1.045 20 V CA -0.452 61.641 62.300 -0.345 0.000 0.905 20 V CB 1.559 33.028 31.823 -0.590 0.000 0.997 20 V HN 1.280 nan 8.190 nan 0.000 0.436 21 A N 6.497 129.342 122.820 0.041 0.000 2.454 21 A HA 0.941 5.261 4.320 0.000 0.000 0.302 21 A C -2.981 174.663 177.584 0.100 0.000 1.079 21 A CA -2.030 50.082 52.037 0.125 0.000 0.731 21 A CB 1.950 20.956 19.000 0.009 0.000 1.299 21 A HN 0.624 nan 8.150 nan 0.000 0.413 22 P HA 0.029 nan 4.420 nan 0.000 0.262 22 P C 0.547 177.619 177.300 -0.381 0.000 1.182 22 P CA 0.921 63.640 63.100 -0.634 0.000 0.761 22 P CB 0.739 31.799 31.700 -1.067 0.000 0.795 23 S N 0.758 116.285 115.700 -0.288 0.000 2.684 23 S HA 0.255 4.725 4.470 0.000 0.000 0.268 23 S C 0.281 174.834 174.600 -0.079 0.000 1.075 23 S CA -0.186 57.934 58.200 -0.133 0.000 1.184 23 S CB 0.049 63.232 63.200 -0.029 0.000 1.129 23 S HN 0.445 nan 8.310 nan 0.000 0.630 24 N N -0.521 118.147 118.700 -0.054 0.000 3.171 24 N HA 0.379 5.119 4.740 0.000 0.000 0.239 24 N C -2.117 173.517 175.510 0.206 0.000 1.275 24 N CA -0.485 52.604 53.050 0.064 0.000 0.920 24 N CB 1.137 39.668 38.487 0.073 0.000 1.554 24 N HN 0.028 nan 8.380 nan 0.000 0.504 25 F N 0.967 120.969 119.950 0.086 0.000 2.901 25 F HA 0.541 5.068 4.527 0.000 0.000 0.329 25 F C 0.116 175.941 175.800 0.042 0.000 1.185 25 F CA -0.357 57.705 58.000 0.102 0.000 1.114 25 F CB -0.147 38.966 39.000 0.188 0.000 1.199 25 F HN 0.570 nan 8.300 nan 0.000 0.513 26 A N 1.087 124.047 122.820 0.234 0.000 2.511 26 A HA 0.273 4.593 4.320 0.000 0.000 0.242 26 A C 1.032 178.677 177.584 0.102 0.000 1.069 26 A CA 0.641 52.745 52.037 0.110 0.000 0.763 26 A CB -0.135 18.912 19.000 0.079 0.000 1.001 26 A HN 0.507 nan 8.150 nan 0.000 0.498 27 N N 0.539 119.260 118.700 0.034 0.000 2.741 27 N HA -0.217 4.523 4.740 0.000 0.000 0.251 27 N C 0.850 176.382 175.510 0.037 0.000 1.112 27 N CA 2.091 55.155 53.050 0.024 0.000 0.750 27 N CB -1.484 37.027 38.487 0.039 0.000 1.119 27 N HN 2.153 nan 8.380 nan 0.000 0.561 28 G N -1.488 107.328 108.800 0.027 0.000 2.160 28 G HA2 -0.300 3.660 3.960 0.000 0.000 0.251 28 G HA3 -0.300 3.660 3.960 0.000 0.000 0.251 28 G C -0.097 174.976 174.900 0.288 0.000 1.008 28 G CA 0.402 45.553 45.100 0.083 0.000 0.724 28 G HN 0.490 nan 8.290 nan 0.000 0.514 29 V N 0.838 120.938 119.914 0.310 0.000 2.326 29 V HA 0.731 4.851 4.120 0.000 0.000 0.281 29 V C 0.759 176.918 176.094 0.109 0.000 1.015 29 V CA -0.507 61.907 62.300 0.190 0.000 0.823 29 V CB 1.225 33.129 31.823 0.135 0.000 1.009 29 V HN 1.052 nan 8.190 nan 0.000 0.436 30 A N 4.467 127.164 122.820 -0.204 0.000 2.450 30 A HA 0.544 4.864 4.320 0.000 0.000 0.255 30 A C 0.115 177.546 177.584 -0.254 0.000 1.096 30 A CA -0.005 51.584 52.037 -0.748 0.000 0.778 30 A CB 0.305 18.448 19.000 -1.428 0.000 1.031 30 A HN 0.855 nan 8.150 nan 0.000 0.494 31 E N 2.656 122.769 120.200 -0.144 0.000 2.266 31 E HA 0.501 4.851 4.350 0.000 0.000 0.268 31 E C -1.621 175.042 176.600 0.106 0.000 0.879 31 E CA -0.583 55.891 56.400 0.123 0.000 0.762 31 E CB 1.291 31.066 29.700 0.125 0.000 1.199 31 E HN 0.764 nan 8.360 nan 0.000 0.422 32 W N 5.057 126.448 121.300 0.151 0.000 2.915 32 W HA 0.501 5.161 4.660 0.000 0.000 0.337 32 W C -0.373 176.162 176.519 0.027 0.000 1.102 32 W CA -0.788 56.609 57.345 0.088 0.000 1.224 32 W CB 1.708 31.220 29.460 0.085 0.000 1.416 32 W HN 0.471 nan 8.180 nan 0.000 0.503 33 I N -0.265 120.426 120.570 0.203 0.000 2.865 33 I HA 0.586 4.756 4.170 0.000 0.000 0.302 33 I C 0.265 176.418 176.117 0.060 0.000 1.140 33 I CA -0.852 60.520 61.300 0.121 0.000 1.021 33 I CB 1.881 39.933 38.000 0.088 0.000 1.233 33 I HN 0.218 nan 8.210 nan 0.000 0.427 34 S N 2.060 117.797 115.700 0.060 0.000 2.624 34 S HA 0.213 4.683 4.470 0.000 0.000 0.263 34 S C 0.455 175.064 174.600 0.016 0.000 1.287 34 S CA -0.550 57.657 58.200 0.011 0.000 0.990 34 S CB 1.304 64.539 63.200 0.058 0.000 0.950 34 S HN 0.724 nan 8.310 nan 0.000 0.561 35 S N 1.710 117.405 115.700 -0.009 0.000 4.120 35 S HA 0.310 4.780 4.470 0.000 0.000 0.215 35 S C -0.682 173.921 174.600 0.004 0.000 1.347 35 S CA -0.547 57.648 58.200 -0.007 0.000 0.889 35 S CB -1.967 61.220 63.200 -0.021 0.000 1.585 35 S HN 0.685 nan 8.310 nan 0.000 0.447 36 N N -0.002 118.707 118.700 0.015 0.000 2.902 36 N HA 0.409 5.149 4.740 0.000 0.000 0.268 36 N C -1.067 174.447 175.510 0.008 0.000 1.450 36 N CA -0.870 52.188 53.050 0.013 0.000 0.819 36 N CB 1.058 39.561 38.487 0.027 0.000 1.540 36 N HN 0.332 nan 8.380 nan 0.000 0.545 37 S N -0.445 115.255 115.700 0.000 0.000 2.579 37 S HA 0.210 4.680 4.470 0.000 0.000 0.275 37 S C 1.042 175.643 174.600 0.002 0.000 1.345 37 S CA -0.280 57.919 58.200 -0.001 0.000 1.031 37 S CB 1.192 64.388 63.200 -0.007 0.000 0.892 37 S HN 0.552 nan 8.310 nan 0.000 0.529 38 R N 1.295 121.798 120.500 0.006 0.000 2.200 38 R HA -0.077 4.263 4.340 0.000 0.000 0.234 38 R C 2.361 178.664 176.300 0.004 0.000 1.127 38 R CA 1.634 57.741 56.100 0.012 0.000 0.989 38 R CB -0.831 29.479 30.300 0.016 0.000 0.869 38 R HN 0.891 nan 8.270 nan 0.000 0.459 39 S N -1.260 114.437 115.700 -0.006 0.000 2.470 39 S HA -0.041 4.429 4.470 0.000 0.000 0.225 39 S C 1.207 175.782 174.600 -0.041 0.000 1.006 39 S CA 0.363 58.553 58.200 -0.016 0.000 0.934 39 S CB 0.166 63.356 63.200 -0.015 0.000 0.778 39 S HN 0.392 nan 8.310 nan 0.000 0.517 40 Q N 0.624 120.398 119.800 -0.044 0.000 2.135 40 Q HA 0.524 4.864 4.340 0.000 0.000 0.222 40 Q C -0.102 175.858 176.000 -0.068 0.000 0.808 40 Q CA -0.217 55.540 55.803 -0.076 0.000 1.049 40 Q CB 1.164 29.864 28.738 -0.063 0.000 1.168 40 Q HN 0.607 nan 8.270 nan 0.000 0.483 41 A N 0.333 123.133 122.820 -0.033 0.000 2.316 41 A HA 0.481 4.801 4.320 0.000 0.000 0.284 41 A C -0.981 176.604 177.584 0.003 0.000 1.115 41 A CA -0.332 51.720 52.037 0.024 0.000 0.812 41 A CB 0.310 19.339 19.000 0.049 0.000 1.064 41 A HN 0.202 nan 8.150 nan 0.000 0.489 42 Y N 0.751 121.023 120.300 -0.047 0.000 2.336 42 Y HA 0.415 4.965 4.550 0.000 0.000 0.331 42 Y C 0.755 176.648 175.900 -0.012 0.000 1.211 42 Y CA 0.993 59.064 58.100 -0.048 0.000 1.346 42 Y CB 0.906 39.327 38.460 -0.065 0.000 1.271 42 Y HN 0.674 nan 8.280 nan 0.000 0.538 43 K N 1.572 122.063 120.400 0.151 0.000 2.513 43 K HA 0.707 5.027 4.320 0.000 0.000 0.251 43 K C -2.277 174.424 176.600 0.169 0.000 0.939 43 K CA -0.593 55.785 56.287 0.152 0.000 0.793 43 K CB 1.540 34.111 32.500 0.118 0.000 1.241 43 K HN 0.457 nan 8.250 nan 0.000 0.431 44 V N 2.662 122.715 119.914 0.232 0.000 2.588 44 V HA 0.536 4.656 4.120 0.000 0.000 0.304 44 V C -0.523 175.816 176.094 0.409 0.000 1.042 44 V CA -0.655 61.791 62.300 0.244 0.000 0.877 44 V CB 1.782 33.687 31.823 0.137 0.000 0.996 44 V HN 0.995 nan 8.190 nan 0.000 0.425 45 T N 0.408 115.155 114.554 0.322 0.000 2.906 45 T HA 0.759 5.109 4.350 0.000 0.000 0.295 45 T C -0.891 173.986 174.700 0.295 0.000 1.061 45 T CA -0.771 61.536 62.100 0.346 0.000 1.000 45 T CB 1.802 70.802 68.868 0.222 0.000 1.103 45 T HN 0.953 nan 8.240 nan 0.000 0.486 46 C N 2.384 121.857 119.300 0.288 0.000 2.985 46 C HA 0.912 5.372 4.460 0.000 0.000 0.332 46 C C -0.980 174.091 174.990 0.134 0.000 1.164 46 C CA 0.156 59.304 59.018 0.215 0.000 1.347 46 C CB 0.673 28.572 27.740 0.266 0.000 1.764 46 C HN 1.511 nan 8.230 nan 0.000 0.489 47 S N 3.696 119.464 115.700 0.113 0.000 2.541 47 S HA 0.861 5.331 4.470 0.000 0.000 0.271 47 S C -1.440 173.143 174.600 -0.028 0.000 1.133 47 S CA -0.587 57.648 58.200 0.058 0.000 0.876 47 S CB 1.287 64.524 63.200 0.062 0.000 1.105 47 S HN 1.295 nan 8.310 nan 0.000 0.470 48 V N 1.658 121.499 119.914 -0.120 0.000 2.656 48 V HA 0.887 5.007 4.120 0.000 0.000 0.307 48 V C -0.225 175.754 176.094 -0.191 0.000 1.051 48 V CA -0.898 61.208 62.300 -0.323 0.000 0.893 48 V CB 1.392 32.904 31.823 -0.518 0.000 0.999 48 V HN 1.210 nan 8.190 nan 0.000 0.426 49 R N 2.220 122.609 120.500 -0.185 0.000 2.707 49 R HA 0.641 4.981 4.340 0.000 0.000 0.272 49 R C -1.090 175.145 176.300 -0.109 0.000 1.011 49 R CA -0.939 55.094 56.100 -0.112 0.000 0.893 49 R CB 1.942 32.203 30.300 -0.065 0.000 1.233 49 R HN 0.556 nan 8.270 nan 0.000 0.464 50 Q N 1.644 121.394 119.800 -0.083 0.000 2.452 50 Q HA 0.106 4.446 4.340 0.000 0.000 0.230 50 Q C 0.435 176.405 176.000 -0.050 0.000 1.180 50 Q CA 0.165 55.925 55.803 -0.072 0.000 0.914 50 Q CB 0.925 29.624 28.738 -0.064 0.000 1.408 50 Q HN 0.830 nan 8.270 nan 0.000 0.520 51 S N 1.387 117.061 115.700 -0.043 0.000 2.382 51 S HA -0.101 4.369 4.470 0.000 0.000 0.228 51 S C 0.970 175.560 174.600 -0.017 0.000 1.027 51 S CA 0.831 59.016 58.200 -0.024 0.000 0.991 51 S CB -0.096 63.096 63.200 -0.014 0.000 0.823 51 S HN 0.580 nan 8.310 nan 0.000 0.469 52 S N -0.723 114.966 115.700 -0.019 0.000 2.806 52 S HA 0.786 5.256 4.470 0.000 0.000 0.306 52 S C 0.871 175.459 174.600 -0.020 0.000 1.167 52 S CA -0.250 57.944 58.200 -0.011 0.000 0.847 52 S CB 0.834 64.035 63.200 0.002 0.000 1.216 52 S HN 0.521 nan 8.310 nan 0.000 0.532 53 A N 0.031 122.844 122.820 -0.010 0.000 2.067 53 A HA 0.098 4.418 4.320 0.000 0.000 0.219 53 A C 1.754 179.315 177.584 -0.039 0.000 1.158 53 A CA 1.265 53.292 52.037 -0.016 0.000 0.661 53 A CB -0.661 18.341 19.000 0.003 0.000 0.801 53 A HN 0.785 nan 8.150 nan 0.000 0.452 54 Q N -1.157 118.623 119.800 -0.032 0.000 2.149 54 Q HA 0.186 4.526 4.340 0.000 0.000 0.221 54 Q C -0.837 175.102 176.000 -0.102 0.000 0.807 54 Q CA -0.203 55.549 55.803 -0.085 0.000 1.000 54 Q CB 0.479 29.240 28.738 0.038 0.000 1.157 54 Q HN 0.709 nan 8.270 nan 0.000 0.487 55 N N 0.390 119.056 118.700 -0.057 0.000 2.381 55 N HA 0.535 5.275 4.740 0.000 0.000 0.294 55 N C -1.147 174.334 175.510 -0.048 0.000 1.216 55 N CA -0.729 52.299 53.050 -0.037 0.000 0.803 55 N CB 1.704 40.191 38.487 0.000 0.000 1.372 55 N HN -0.135 nan 8.380 nan 0.000 0.500 56 R N 0.616 121.096 120.500 -0.032 0.000 2.750 56 R HA 0.455 4.795 4.340 0.000 0.000 0.281 56 R C -1.159 175.127 176.300 -0.025 0.000 0.972 56 R CA -0.840 55.224 56.100 -0.061 0.000 0.912 56 R CB 2.164 32.418 30.300 -0.077 0.000 1.187 56 R HN 0.399 nan 8.270 nan 0.000 0.464 57 K N 2.527 122.879 120.400 -0.081 0.000 2.507 57 K HA 0.311 4.631 4.320 0.000 0.000 0.252 57 K C -1.587 174.973 176.600 -0.066 0.000 0.943 57 K CA -0.578 55.705 56.287 -0.006 0.000 0.808 57 K CB 1.103 33.605 32.500 0.003 0.000 1.142 57 K HN 0.445 nan 8.250 nan 0.000 0.426 58 Y N 1.408 121.714 120.300 0.009 0.000 2.320 58 Y HA 0.262 4.812 4.550 0.000 0.000 0.334 58 Y C 0.141 176.053 175.900 0.021 0.000 1.055 58 Y CA -0.211 57.898 58.100 0.014 0.000 1.143 58 Y CB 2.207 40.671 38.460 0.007 0.000 1.193 58 Y HN 0.392 nan 8.280 nan 0.000 0.477 59 T N 5.731 120.378 114.554 0.155 0.000 2.809 59 T HA 0.583 4.933 4.350 0.000 0.000 0.296 59 T C -0.477 174.301 174.700 0.129 0.000 1.015 59 T CA -0.455 61.714 62.100 0.115 0.000 0.954 59 T CB 0.038 68.952 68.868 0.077 0.000 0.950 59 T HN 0.349 nan 8.240 nan 0.000 0.450 60 I N 3.279 123.919 120.570 0.116 0.000 2.474 60 I HA 0.521 4.691 4.170 0.000 0.000 0.294 60 I C -0.083 176.095 176.117 0.101 0.000 1.005 60 I CA -0.808 60.556 61.300 0.108 0.000 1.113 60 I CB 1.843 39.885 38.000 0.071 0.000 1.289 60 I HN 0.289 nan 8.210 nan 0.000 0.436 61 K N 4.936 125.408 120.400 0.119 0.000 2.464 61 K HA 0.811 5.131 4.320 0.000 0.000 0.253 61 K C -1.602 175.078 176.600 0.134 0.000 0.933 61 K CA -0.814 55.550 56.287 0.130 0.000 0.801 61 K CB 3.203 35.791 32.500 0.146 0.000 1.271 61 K HN 0.225 nan 8.250 nan 0.000 0.430 62 V N 1.667 121.657 119.914 0.127 0.000 2.789 62 V HA 0.348 4.468 4.120 0.000 0.000 0.311 62 V C -0.986 175.154 176.094 0.077 0.000 1.073 62 V CA -0.873 61.493 62.300 0.110 0.000 0.921 62 V CB 2.126 34.005 31.823 0.094 0.000 1.009 62 V HN 0.741 nan 8.190 nan 0.000 0.426 63 E N 2.352 122.568 120.200 0.026 0.000 2.216 63 E HA 0.552 4.902 4.350 0.000 0.000 0.260 63 E C -1.531 174.955 176.600 -0.190 0.000 0.880 63 E CA -0.537 55.775 56.400 -0.146 0.000 0.765 63 E CB 2.579 32.189 29.700 -0.150 0.000 1.174 63 E HN 0.419 nan 8.360 nan 0.000 0.417 64 V N 5.761 125.527 119.914 -0.247 0.000 2.328 64 V HA 0.329 4.449 4.120 0.000 0.000 0.278 64 V C -2.016 173.810 176.094 -0.447 0.000 1.021 64 V CA -1.596 60.491 62.300 -0.355 0.000 0.838 64 V CB 1.080 32.858 31.823 -0.074 0.000 0.999 64 V HN 0.550 nan 8.190 nan 0.000 0.447 65 P HA 0.433 nan 4.420 nan 0.000 0.285 65 P C -1.289 175.627 177.300 -0.640 0.000 1.269 65 P CA -0.980 61.785 63.100 -0.559 0.000 0.844 65 P CB 1.962 33.365 31.700 -0.496 0.000 1.094 66 K N 2.036 121.957 120.400 -0.799 0.000 2.464 66 K HA 0.307 4.627 4.320 0.000 0.000 0.252 66 K C -0.551 175.699 176.600 -0.583 0.000 1.000 66 K CA -0.865 54.860 56.287 -0.937 0.000 0.951 66 K CB -0.308 31.007 32.500 -1.975 0.000 1.183 66 K HN 0.321 nan 8.250 nan 0.000 0.445 67 V N 1.745 121.439 119.914 -0.366 0.000 2.715 67 V HA 0.824 4.944 4.120 0.000 0.000 0.299 67 V C 0.051 176.033 176.094 -0.188 0.000 1.054 67 V CA -0.100 62.061 62.300 -0.232 0.000 1.077 67 V CB 0.574 32.308 31.823 -0.148 0.000 0.972 67 V HN 0.800 nan 8.190 nan 0.000 0.484 68 A N 3.275 126.012 122.820 -0.140 0.000 2.602 68 A HA 0.817 5.137 4.320 0.000 0.000 0.290 68 A C -0.281 177.264 177.584 -0.064 0.000 1.114 68 A CA -0.566 51.413 52.037 -0.097 0.000 0.683 68 A CB 1.733 20.674 19.000 -0.098 0.000 1.281 68 A HN 0.935 nan 8.150 nan 0.000 0.416 69 T N 1.763 116.291 114.554 -0.043 0.000 2.893 69 T HA 0.447 4.797 4.350 0.000 0.000 0.324 69 T C -0.318 174.370 174.700 -0.021 0.000 1.082 69 T CA -0.078 62.004 62.100 -0.030 0.000 0.983 69 T CB 0.634 69.488 68.868 -0.024 0.000 1.005 69 T HN 0.624 nan 8.240 nan 0.000 0.475 70 Q N 2.128 121.917 119.800 -0.018 0.000 2.235 70 Q HA 0.379 4.719 4.340 0.000 0.000 0.250 70 Q C -0.720 175.277 176.000 -0.006 0.000 0.909 70 Q CA -0.486 55.311 55.803 -0.009 0.000 0.910 70 Q CB 0.869 29.604 28.738 -0.006 0.000 1.223 70 Q HN 0.419 nan 8.270 nan 0.000 0.432 71 T N 3.535 118.088 114.554 -0.002 0.000 2.811 71 T HA 0.341 4.691 4.350 0.000 0.000 0.309 71 T C -0.809 173.892 174.700 0.001 0.000 1.005 71 T CA -0.386 61.713 62.100 -0.001 0.000 0.955 71 T CB 0.358 69.226 68.868 -0.000 0.000 0.970 71 T HN 0.340 nan 8.240 nan 0.000 0.496 72 V N 2.613 122.527 119.914 0.001 0.000 2.417 72 V HA 0.623 4.743 4.120 0.000 0.000 0.291 72 V C 1.216 177.312 176.094 0.002 0.000 1.024 72 V CA -0.613 61.689 62.300 0.003 0.000 0.861 72 V CB 1.094 32.918 31.823 0.003 0.000 0.985 72 V HN 1.059 nan 8.190 nan 0.000 0.436 73 G N 3.550 112.352 108.800 0.003 0.000 2.283 73 G HA2 0.016 3.976 3.960 0.000 0.000 0.280 73 G HA3 0.016 3.976 3.960 0.000 0.000 0.280 73 G C 1.194 176.095 174.900 0.002 0.000 1.029 73 G CA 0.830 45.931 45.100 0.003 0.000 0.840 73 G HN 2.305 nan 8.290 nan 0.000 0.505 74 G N -3.390 105.411 108.800 0.002 0.000 2.199 74 G HA2 -0.055 3.905 3.960 0.000 0.000 0.254 74 G HA3 -0.055 3.905 3.960 0.000 0.000 0.254 74 G C 0.414 175.314 174.900 -0.000 0.000 0.982 74 G CA 0.608 45.709 45.100 0.001 0.000 0.632 74 G HN 1.674 nan 8.290 nan 0.000 0.529 75 V N 1.009 120.923 119.914 -0.000 0.000 2.547 75 V HA 0.507 4.627 4.120 0.000 0.000 0.299 75 V C 0.260 176.353 176.094 -0.002 0.000 1.040 75 V CA -0.860 61.439 62.300 -0.001 0.000 0.913 75 V CB 1.816 33.639 31.823 -0.001 0.000 0.992 75 V HN 0.342 nan 8.190 nan 0.000 0.449 76 E N 4.343 124.540 120.200 -0.004 0.000 2.194 76 E HA 0.484 4.834 4.350 0.000 0.000 0.284 76 E C -1.144 175.452 176.600 -0.007 0.000 1.035 76 E CA -0.249 56.147 56.400 -0.006 0.000 0.836 76 E CB 1.303 30.999 29.700 -0.007 0.000 1.070 76 E HN 0.456 nan 8.360 nan 0.000 0.401 77 L N 3.596 124.814 121.223 -0.009 0.000 2.329 77 L HA 0.285 4.625 4.340 0.000 0.000 0.279 77 L C 0.092 176.952 176.870 -0.017 0.000 1.014 77 L CA -1.278 53.556 54.840 -0.011 0.000 0.814 77 L CB 1.262 43.316 42.059 -0.008 0.000 1.257 77 L HN 0.519 nan 8.230 nan 0.000 0.424 78 N N 3.209 121.898 118.700 -0.019 0.000 2.420 78 N HA 0.263 5.003 4.740 0.000 0.000 0.262 78 N C -0.694 174.797 175.510 -0.032 0.000 1.144 78 N CA -0.126 52.908 53.050 -0.027 0.000 0.952 78 N CB 2.086 40.559 38.487 -0.024 0.000 1.081 78 N HN 0.334 nan 8.380 nan 0.000 0.480 79 V N 0.445 120.333 119.914 -0.044 0.000 3.076 79 V HA 0.831 4.951 4.120 0.000 0.000 0.311 79 V C -1.222 174.821 176.094 -0.085 0.000 1.346 79 V CA -0.979 61.291 62.300 -0.050 0.000 1.056 79 V CB 2.005 33.808 31.823 -0.033 0.000 1.093 79 V HN 0.925 nan 8.190 nan 0.000 0.468 80 A N 0.245 123.011 122.820 -0.090 0.000 2.319 80 A HA 0.796 5.116 4.320 0.000 0.000 0.310 80 A C 0.635 178.140 177.584 -0.132 0.000 1.152 80 A CA 0.231 52.176 52.037 -0.153 0.000 0.783 80 A CB 1.403 20.310 19.000 -0.155 0.000 1.184 80 A HN 1.568 nan 8.150 nan 0.000 0.474 81 A N 2.973 125.661 122.820 -0.220 0.000 1.933 81 A HA 0.281 4.601 4.320 0.000 0.000 0.218 81 A C 0.794 178.402 177.584 0.041 0.000 1.175 81 A CA 1.594 53.555 52.037 -0.127 0.000 0.628 81 A CB -0.300 18.570 19.000 -0.217 0.000 0.814 81 A HN 1.483 nan 8.150 nan 0.000 0.444 82 W N -3.568 117.709 121.300 -0.038 0.000 2.982 82 W HA 0.694 5.354 4.660 0.000 0.000 0.344 82 W C -1.332 175.131 176.519 -0.093 0.000 1.215 82 W CA -1.142 56.183 57.345 -0.034 0.000 1.182 82 W CB 0.404 29.855 29.460 -0.015 0.000 1.437 82 W HN -0.104 nan 8.180 nan 0.000 0.570 83 R N 1.165 121.865 120.500 0.334 0.000 2.673 83 R HA 0.517 4.857 4.340 0.000 0.000 0.281 83 R C -0.808 175.488 176.300 -0.005 0.000 0.991 83 R CA -0.778 55.319 56.100 -0.005 0.000 0.896 83 R CB 2.663 32.746 30.300 -0.361 0.000 1.201 83 R HN 0.424 nan 8.270 nan 0.000 0.457 84 S N 1.723 117.382 115.700 -0.070 0.000 2.489 84 S HA 0.527 4.997 4.470 0.000 0.000 0.291 84 S C -1.363 173.092 174.600 -0.243 0.000 1.151 84 S CA -0.431 57.761 58.200 -0.012 0.000 1.082 84 S CB 0.472 63.743 63.200 0.117 0.000 1.019 84 S HN 0.408 nan 8.310 nan 0.000 0.492 85 Y N 3.390 123.732 120.300 0.070 0.000 2.350 85 Y HA 0.571 5.121 4.550 0.000 0.000 0.338 85 Y C -0.249 175.681 175.900 0.050 0.000 0.961 85 Y CA -0.939 57.195 58.100 0.058 0.000 1.100 85 Y CB 1.496 39.986 38.460 0.049 0.000 1.179 85 Y HN 0.557 nan 8.280 nan 0.000 0.454 86 L N 4.456 125.790 121.223 0.184 0.000 2.307 86 L HA 0.568 4.908 4.340 0.000 0.000 0.284 86 L C -1.044 175.903 176.870 0.128 0.000 1.023 86 L CA -0.334 54.582 54.840 0.127 0.000 0.810 86 L CB 1.126 43.239 42.059 0.090 0.000 1.231 86 L HN 0.660 nan 8.230 nan 0.000 0.423 87 N N 6.253 125.012 118.700 0.099 0.000 2.461 87 N HA 0.521 5.261 4.740 0.000 0.000 0.284 87 N C -1.574 173.974 175.510 0.064 0.000 1.049 87 N CA -0.351 52.749 53.050 0.085 0.000 0.889 87 N CB 1.641 40.172 38.487 0.072 0.000 1.365 87 N HN 0.789 nan 8.380 nan 0.000 0.499 88 M N 0.695 120.333 119.600 0.063 0.000 2.395 88 M HA 0.596 5.076 4.480 0.000 0.000 0.307 88 M C -1.140 175.197 176.300 0.061 0.000 1.091 88 M CA -0.684 54.647 55.300 0.051 0.000 0.919 88 M CB 2.660 35.282 32.600 0.037 0.000 1.662 88 M HN 0.036 nan 8.290 nan 0.000 0.440 89 E N 2.921 123.155 120.200 0.056 0.000 2.191 89 E HA 0.580 4.930 4.350 0.000 0.000 0.263 89 E C -1.849 174.792 176.600 0.069 0.000 0.881 89 E CA -0.931 55.510 56.400 0.069 0.000 0.757 89 E CB 3.104 32.837 29.700 0.055 0.000 1.147 89 E HN 0.635 nan 8.360 nan 0.000 0.414 90 L N 2.484 123.770 121.223 0.104 0.000 2.325 90 L HA 0.404 4.744 4.340 0.000 0.000 0.281 90 L C -0.938 176.014 176.870 0.137 0.000 1.004 90 L CA -0.097 54.801 54.840 0.096 0.000 0.823 90 L CB 1.828 43.924 42.059 0.062 0.000 1.236 90 L HN 0.354 nan 8.230 nan 0.000 0.415 91 T N 6.826 121.435 114.554 0.091 0.000 2.756 91 T HA 0.617 4.967 4.350 0.000 0.000 0.290 91 T C -0.145 174.604 174.700 0.081 0.000 0.985 91 T CA -0.042 62.109 62.100 0.084 0.000 0.955 91 T CB 0.390 69.291 68.868 0.055 0.000 0.930 91 T HN 0.417 nan 8.240 nan 0.000 0.451 92 I N 6.089 126.717 120.570 0.097 0.000 2.406 92 I HA 0.362 4.532 4.170 0.000 0.000 0.290 92 I C -2.119 174.027 176.117 0.048 0.000 0.999 92 I CA -2.814 58.535 61.300 0.081 0.000 1.124 92 I CB 2.355 40.422 38.000 0.112 0.000 1.289 92 I HN 0.326 nan 8.210 nan 0.000 0.441 93 P HA 0.086 nan 4.420 nan 0.000 0.269 93 P C 0.929 178.172 177.300 -0.095 0.000 1.215 93 P CA -0.101 63.011 63.100 0.020 0.000 0.780 93 P CB 0.983 32.784 31.700 0.169 0.000 0.898 94 I N -2.624 117.743 120.570 -0.338 0.000 2.916 94 I HA -0.129 4.041 4.170 0.000 0.000 0.267 94 I C 1.014 176.874 176.117 -0.429 0.000 1.263 94 I CA 1.206 62.259 61.300 -0.413 0.000 1.471 94 I CB -0.922 36.765 38.000 -0.521 0.000 1.089 94 I HN -0.025 nan 8.210 nan 0.000 0.468 95 F N 2.445 122.405 119.950 0.018 0.000 2.780 95 F HA 0.377 4.904 4.527 0.000 0.000 0.299 95 F C 1.792 177.602 175.800 0.015 0.000 1.146 95 F CA -0.224 57.785 58.000 0.014 0.000 1.428 95 F CB -0.687 38.320 39.000 0.011 0.000 1.115 95 F HN 0.015 nan 8.300 nan 0.000 0.583 96 A N 0.711 123.600 122.820 0.116 0.000 2.451 96 A HA 0.342 4.662 4.320 0.000 0.000 0.266 96 A C 0.733 178.352 177.584 0.058 0.000 1.119 96 A CA -0.020 52.068 52.037 0.085 0.000 0.786 96 A CB -0.316 18.721 19.000 0.062 0.000 1.061 96 A HN 0.148 nan 8.150 nan 0.000 0.503 97 T N 2.137 116.725 114.554 0.057 0.000 2.766 97 T HA 0.057 4.407 4.350 0.000 0.000 0.295 97 T C 1.587 176.304 174.700 0.028 0.000 1.024 97 T CA -0.136 61.989 62.100 0.041 0.000 1.018 97 T CB 0.323 69.215 68.868 0.040 0.000 1.002 97 T HN 0.732 nan 8.240 nan 0.000 0.532 98 N N 1.034 119.747 118.700 0.022 0.000 2.120 98 N HA -0.114 4.626 4.740 0.000 0.000 0.188 98 N C 2.257 177.772 175.510 0.007 0.000 1.024 98 N CA 1.607 54.665 53.050 0.014 0.000 0.852 98 N CB -0.536 37.959 38.487 0.012 0.000 1.003 98 N HN 0.635 nan 8.380 nan 0.000 0.424 99 S N 0.173 115.879 115.700 0.009 0.000 2.399 99 S HA -0.092 4.378 4.470 0.000 0.000 0.231 99 S C 1.387 175.990 174.600 0.005 0.000 1.022 99 S CA 1.027 59.230 58.200 0.005 0.000 0.983 99 S CB -0.248 62.956 63.200 0.007 0.000 0.803 99 S HN 0.149 nan 8.310 nan 0.000 0.480 100 D N 1.282 121.690 120.400 0.013 0.000 2.117 100 D HA -0.017 4.623 4.640 0.000 0.000 0.198 100 D C 2.039 178.342 176.300 0.005 0.000 0.982 100 D CA 1.138 55.147 54.000 0.015 0.000 0.828 100 D CB -0.642 40.177 40.800 0.031 0.000 0.967 100 D HN 0.471 nan 8.370 nan 0.000 0.464 101 C N 0.930 120.231 119.300 0.002 0.000 2.440 101 C HA -0.040 4.420 4.460 0.000 0.000 0.278 101 C C 2.492 177.461 174.990 -0.035 0.000 1.295 101 C CA 0.179 59.187 59.018 -0.017 0.000 1.738 101 C CB -0.749 26.983 27.740 -0.014 0.000 1.987 101 C HN 0.405 nan 8.230 nan 0.000 0.492 102 E N 0.514 120.698 120.200 -0.026 0.000 2.153 102 E HA -0.206 4.144 4.350 0.000 0.000 0.194 102 E C 1.920 178.501 176.600 -0.031 0.000 0.988 102 E CA 0.806 57.187 56.400 -0.032 0.000 0.811 102 E CB -0.191 29.496 29.700 -0.022 0.000 0.746 102 E HN 0.453 nan 8.360 nan 0.000 0.466 103 L N 0.776 121.986 121.223 -0.022 0.000 2.056 103 L HA -0.157 4.183 4.340 0.000 0.000 0.207 103 L C 2.041 178.895 176.870 -0.026 0.000 1.078 103 L CA 1.420 56.249 54.840 -0.019 0.000 0.749 103 L CB -0.195 41.858 42.059 -0.010 0.000 0.901 103 L HN 0.142 nan 8.230 nan 0.000 0.433 104 I N -2.073 118.477 120.570 -0.032 0.000 2.226 104 I HA -0.279 3.891 4.170 0.000 0.000 0.245 104 I C 2.301 178.384 176.117 -0.058 0.000 1.100 104 I CA 0.934 62.209 61.300 -0.042 0.000 1.374 104 I CB -0.446 37.523 38.000 -0.051 0.000 1.057 104 I HN 0.013 nan 8.210 nan 0.000 0.413 105 V N 1.065 120.937 119.914 -0.070 0.000 2.295 105 V HA -0.290 3.830 4.120 0.000 0.000 0.246 105 V C 2.432 178.489 176.094 -0.061 0.000 1.049 105 V CA 1.883 64.135 62.300 -0.080 0.000 1.024 105 V CB -0.717 31.053 31.823 -0.089 0.000 0.648 105 V HN 0.393 nan 8.190 nan 0.000 0.447 106 K N 0.212 120.584 120.400 -0.047 0.000 2.097 106 K HA -0.113 4.207 4.320 0.000 0.000 0.206 106 K C 2.288 178.868 176.600 -0.033 0.000 1.049 106 K CA 1.411 57.676 56.287 -0.038 0.000 0.933 106 K CB -0.395 32.087 32.500 -0.029 0.000 0.717 106 K HN 0.486 nan 8.250 nan 0.000 0.442 107 A N 1.265 124.066 122.820 -0.032 0.000 1.930 107 A HA -0.137 4.184 4.320 0.000 0.000 0.217 107 A C 2.105 179.671 177.584 -0.029 0.000 1.175 107 A CA 1.364 53.386 52.037 -0.026 0.000 0.627 107 A CB -0.395 18.592 19.000 -0.022 0.000 0.815 107 A HN 0.173 nan 8.150 nan 0.000 0.443 108 M N -0.947 118.630 119.600 -0.038 0.000 2.175 108 M HA -0.185 4.295 4.480 0.000 0.000 0.264 108 M C 2.372 178.649 176.300 -0.038 0.000 1.063 108 M CA 1.420 56.696 55.300 -0.039 0.000 1.119 108 M CB -0.428 32.140 32.600 -0.054 0.000 1.377 108 M HN 0.503 nan 8.290 nan 0.000 0.415 109 Q N -0.109 119.666 119.800 -0.042 0.000 2.079 109 Q HA -0.075 4.265 4.340 0.000 0.000 0.200 109 Q C 2.263 178.246 176.000 -0.028 0.000 0.974 109 Q CA 1.419 57.200 55.803 -0.038 0.000 0.840 109 Q CB -0.395 28.318 28.738 -0.042 0.000 0.898 109 Q HN 0.659 nan 8.270 nan 0.000 0.430 110 G N 1.235 110.019 108.800 -0.026 0.000 2.408 110 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 110 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 110 G C 1.415 176.304 174.900 -0.018 0.000 1.150 110 G CA 0.524 45.612 45.100 -0.021 0.000 0.776 110 G HN 0.235 nan 8.290 nan 0.000 0.542 111 L N 0.132 121.344 121.223 -0.018 0.000 2.043 111 L HA 0.040 4.380 4.340 0.000 0.000 0.212 111 L C 2.190 179.052 176.870 -0.013 0.000 1.075 111 L CA 1.592 56.423 54.840 -0.015 0.000 0.752 111 L CB -0.150 41.901 42.059 -0.014 0.000 0.891 111 L HN 0.201 nan 8.230 nan 0.000 0.432 112 L N -0.926 120.288 121.223 -0.014 0.000 2.667 112 L HA 0.135 4.476 4.340 0.000 0.000 0.232 112 L C 0.870 177.734 176.870 -0.011 0.000 1.138 112 L CA -0.227 54.607 54.840 -0.010 0.000 0.921 112 L CB -0.364 41.689 42.059 -0.010 0.000 1.180 112 L HN 0.075 nan 8.230 nan 0.000 0.487 113 K N 1.190 121.582 120.400 -0.013 0.000 2.436 113 K HA -0.009 4.311 4.320 0.000 0.000 0.275 113 K C -0.237 176.357 176.600 -0.010 0.000 0.999 113 K CA -0.386 55.893 56.287 -0.013 0.000 0.980 113 K CB 0.552 33.044 32.500 -0.015 0.000 0.919 113 K HN -0.051 nan 8.250 nan 0.000 0.484 114 D N 1.860 122.255 120.400 -0.008 0.000 2.493 114 D HA 0.027 4.667 4.640 0.000 0.000 0.240 114 D C 1.076 177.371 176.300 -0.009 0.000 1.142 114 D CA 1.723 55.720 54.000 -0.006 0.000 0.872 114 D CB 0.913 41.711 40.800 -0.005 0.000 1.173 114 D HN 0.837 nan 8.370 nan 0.000 0.467 115 G N 2.782 111.576 108.800 -0.010 0.000 2.284 115 G HA2 -0.266 3.694 3.960 0.000 0.000 0.230 115 G HA3 -0.266 3.694 3.960 0.000 0.000 0.230 115 G C 0.581 175.470 174.900 -0.019 0.000 1.021 115 G CA -0.306 44.785 45.100 -0.014 0.000 0.619 115 G HN 0.515 nan 8.290 nan 0.000 0.510 116 N N 1.919 120.609 118.700 -0.018 0.000 2.444 116 N HA 0.406 5.147 4.740 0.000 0.000 0.255 116 N C -0.988 174.507 175.510 -0.025 0.000 1.255 116 N CA -1.062 51.975 53.050 -0.021 0.000 0.933 116 N CB 0.745 39.222 38.487 -0.018 0.000 1.143 116 N HN 0.059 nan 8.380 nan 0.000 0.453 117 P HA -0.177 nan 4.420 nan 0.000 0.212 117 P C 1.389 178.673 177.300 -0.026 0.000 1.174 117 P CA 1.357 64.433 63.100 -0.040 0.000 0.934 117 P CB 0.167 31.842 31.700 -0.042 0.000 0.791 118 I N -0.129 120.432 120.570 -0.016 0.000 2.091 118 I HA -0.209 3.961 4.170 0.000 0.000 0.239 118 I C -0.418 175.699 176.117 0.001 0.000 1.061 118 I CA 2.281 63.578 61.300 -0.005 0.000 1.317 118 I CB -2.000 35.999 38.000 -0.002 0.000 1.031 118 I HN 0.139 nan 8.210 nan 0.000 0.401 119 P HA -0.080 nan 4.420 nan 0.000 0.220 119 P C 1.560 178.864 177.300 0.006 0.000 1.148 119 P CA 1.408 64.511 63.100 0.005 0.000 0.803 119 P CB 0.017 31.718 31.700 0.002 0.000 0.782 120 S N 0.431 116.130 115.700 -0.002 0.000 2.368 120 S HA -0.048 4.422 4.470 0.000 0.000 0.224 120 S C 2.248 176.854 174.600 0.009 0.000 1.029 120 S CA 1.274 59.473 58.200 -0.002 0.000 0.988 120 S CB -0.901 62.288 63.200 -0.018 0.000 0.838 120 S HN 0.195 nan 8.310 nan 0.000 0.462 121 A N 1.846 124.672 122.820 0.010 0.000 1.858 121 A HA -0.043 4.277 4.320 0.000 0.000 0.216 121 A C 2.074 179.678 177.584 0.034 0.000 1.190 121 A CA 1.250 53.306 52.037 0.032 0.000 0.617 121 A CB -0.833 18.186 19.000 0.032 0.000 0.827 121 A HN 0.455 nan 8.150 nan 0.000 0.443 122 I N -0.034 120.551 120.570 0.025 0.000 2.118 122 I HA -0.328 3.842 4.170 0.000 0.000 0.241 122 I C 2.853 178.985 176.117 0.025 0.000 1.070 122 I CA 1.346 62.661 61.300 0.024 0.000 1.327 122 I CB -0.427 37.587 38.000 0.023 0.000 1.034 122 I HN 0.357 nan 8.210 nan 0.000 0.405 123 A N 0.305 123.140 122.820 0.026 0.000 2.178 123 A HA 0.088 4.408 4.320 0.000 0.000 0.218 123 A C 2.052 179.653 177.584 0.029 0.000 1.157 123 A CA 1.572 53.626 52.037 0.028 0.000 0.689 123 A CB -0.482 18.533 19.000 0.024 0.000 0.787 123 A HN 0.479 nan 8.150 nan 0.000 0.465 124 A N -1.174 121.665 122.820 0.031 0.000 2.503 124 A HA 0.346 4.666 4.320 0.000 0.000 0.263 124 A C 0.561 178.165 177.584 0.034 0.000 1.258 124 A CA -0.055 52.003 52.037 0.036 0.000 0.936 124 A CB -0.248 18.781 19.000 0.048 0.000 1.070 124 A HN 0.375 nan 8.150 nan 0.000 0.522 125 N N 0.415 119.130 118.700 0.025 0.000 2.725 125 N HA -0.150 4.590 4.740 0.000 0.000 0.251 125 N C -0.168 175.357 175.510 0.025 0.000 1.031 125 N CA 1.279 54.337 53.050 0.013 0.000 0.720 125 N CB -0.994 37.493 38.487 -0.000 0.000 0.930 125 N HN 0.609 nan 8.380 nan 0.000 0.543 126 S N -1.796 113.933 115.700 0.048 0.000 2.667 126 S HA 0.836 5.306 4.470 0.000 0.000 0.292 126 S C 0.357 175.014 174.600 0.094 0.000 1.126 126 S CA 0.086 58.336 58.200 0.083 0.000 0.881 126 S CB 2.127 65.418 63.200 0.152 0.000 1.132 126 S HN 0.339 nan 8.310 nan 0.000 0.492 127 G N 0.743 109.623 108.800 0.133 0.000 2.642 127 G HA2 0.634 4.594 3.960 0.000 0.000 0.291 127 G HA3 0.634 4.594 3.960 0.000 0.000 0.291 127 G C -1.141 173.888 174.900 0.214 0.000 1.345 127 G CA -0.696 44.481 45.100 0.128 0.000 1.043 127 G HN 0.612 nan 8.290 nan 0.000 0.528 128 I N 0.323 120.983 120.570 0.150 0.000 2.396 128 I HA 0.517 4.687 4.170 0.000 0.000 0.292 128 I C -0.234 176.005 176.117 0.203 0.000 0.999 128 I CA -0.115 61.243 61.300 0.097 0.000 1.310 128 I CB 1.034 39.049 38.000 0.026 0.000 1.404 128 I HN 0.581 nan 8.210 nan 0.000 0.496 129 Y N 0.000 120.299 120.300 -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 -0.002 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758