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 2x2a_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVNPTVFFDI AVDGEPLGRV SFELFADKVP KTAENFRALS TGEKGFGYKG DATA SEQUENCE SCFHRIIPGF MCQGGDFTRH NGTGGKSIYG EKFEDENFIL KHTGPGILSM DATA SEQUENCE ANAGPNTNGS QFFICTAKTK WLDGXHVVFG KVKEGMNIVE AMERFGSRNG DATA SEQUENCE KTSKKITIAD CGQLE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.319 176.300 0.031 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.614 32.600 0.024 0.000 1.302 2 V N 5.221 125.154 119.914 0.032 0.000 2.752 2 V HA -0.026 4.090 4.120 -0.006 0.000 0.306 2 V C 1.001 177.125 176.094 0.051 0.000 1.099 2 V CA 0.371 62.695 62.300 0.041 0.000 1.240 2 V CB -0.026 31.817 31.823 0.034 0.000 0.887 2 V HN 0.801 nan 8.190 nan 0.000 0.499 3 N N 5.568 124.309 118.700 0.069 0.000 2.453 3 N HA 0.229 4.966 4.740 -0.006 0.000 0.253 3 N C -2.160 173.386 175.510 0.060 0.000 1.252 3 N CA -0.948 52.150 53.050 0.080 0.000 0.917 3 N CB 0.429 38.991 38.487 0.126 0.000 1.117 3 N HN 0.473 nan 8.380 nan 0.000 0.442 4 P HA 0.120 nan 4.420 nan 0.000 0.272 4 P C -0.481 176.850 177.300 0.052 0.000 1.230 4 P CA -0.182 62.950 63.100 0.054 0.000 0.788 4 P CB 0.423 32.158 31.700 0.058 0.000 0.949 5 T N -1.952 112.643 114.554 0.068 0.000 2.893 5 T HA 0.641 4.987 4.350 -0.006 0.000 0.293 5 T C -0.205 174.575 174.700 0.134 0.000 1.027 5 T CA -0.763 61.387 62.100 0.083 0.000 0.988 5 T CB 1.212 70.118 68.868 0.064 0.000 1.043 5 T HN 0.407 nan 8.240 nan 0.000 0.461 6 V N 0.524 120.546 119.914 0.180 0.000 3.001 6 V HA 0.997 5.113 4.120 -0.006 0.000 0.314 6 V C -0.913 175.351 176.094 0.283 0.000 1.099 6 V CA -1.570 60.858 62.300 0.212 0.000 0.989 6 V CB 1.517 33.441 31.823 0.167 0.000 1.040 6 V HN 1.123 nan 8.190 nan 0.000 0.434 7 F N 0.942 120.995 119.950 0.172 0.000 2.563 7 F HA 0.932 5.455 4.527 -0.007 0.000 0.316 7 F C -1.781 174.264 175.800 0.409 0.000 1.076 7 F CA -1.292 56.809 58.000 0.168 0.000 0.921 7 F CB 1.927 40.992 39.000 0.107 0.000 1.209 7 F HN 0.432 nan 8.300 nan 0.000 0.462 8 F N 1.585 121.711 119.950 0.293 0.000 2.482 8 F HA 0.383 4.908 4.527 -0.004 0.000 0.331 8 F C -0.572 175.435 175.800 0.344 0.000 1.115 8 F CA -1.558 56.586 58.000 0.239 0.000 0.955 8 F CB 1.576 40.792 39.000 0.360 0.000 1.136 8 F HN 0.449 nan 8.300 nan 0.000 0.452 9 D N 4.108 124.810 120.400 0.502 0.000 2.359 9 D HA 0.304 4.941 4.640 -0.006 0.000 0.230 9 D C 0.107 176.557 176.300 0.250 0.000 1.118 9 D CA -0.057 54.154 54.000 0.351 0.000 0.844 9 D CB 1.340 42.328 40.800 0.314 0.000 1.059 9 D HN 0.094 nan 8.370 nan 0.000 0.493 10 I N 1.670 122.372 120.570 0.219 0.000 2.385 10 I HA 0.519 4.686 4.170 -0.006 0.000 0.294 10 I C 0.541 176.722 176.117 0.107 0.000 0.988 10 I CA -0.830 60.576 61.300 0.176 0.000 1.265 10 I CB 0.939 39.038 38.000 0.165 0.000 1.388 10 I HN 0.242 nan 8.210 nan 0.000 0.480 11 A N 6.190 129.056 122.820 0.077 0.000 2.413 11 A HA 0.794 5.111 4.320 -0.006 0.000 0.307 11 A C -0.988 176.579 177.584 -0.029 0.000 1.087 11 A CA -0.523 51.530 52.037 0.028 0.000 0.750 11 A CB 1.798 20.816 19.000 0.030 0.000 1.296 11 A HN 0.390 nan 8.150 nan 0.000 0.423 12 V N 2.283 122.150 119.914 -0.079 0.000 2.350 12 V HA 0.338 4.454 4.120 -0.006 0.000 0.285 12 V C -0.530 175.485 176.094 -0.132 0.000 1.014 12 V CA -0.337 61.843 62.300 -0.200 0.000 0.831 12 V CB 0.923 32.555 31.823 -0.320 0.000 1.000 12 V HN 0.985 nan 8.190 nan 0.000 0.433 13 D N 4.560 124.888 120.400 -0.120 0.000 2.733 13 D HA -0.215 4.422 4.640 -0.006 0.000 0.232 13 D C 1.412 177.692 176.300 -0.034 0.000 1.161 13 D CA 1.942 55.904 54.000 -0.063 0.000 0.653 13 D CB -0.997 39.771 40.800 -0.053 0.000 1.052 13 D HN 1.360 nan 8.370 nan 0.000 0.424 14 G N -0.596 108.188 108.800 -0.027 0.000 2.225 14 G HA2 -0.359 3.598 3.960 -0.006 0.000 0.254 14 G HA3 -0.359 3.598 3.960 -0.006 0.000 0.254 14 G C 0.171 175.072 174.900 0.000 0.000 0.988 14 G CA 0.469 45.565 45.100 -0.008 0.000 0.625 14 G HN 0.544 nan 8.290 nan 0.000 0.527 15 E N 2.367 122.564 120.200 -0.006 0.000 2.229 15 E HA 0.552 4.898 4.350 -0.006 0.000 0.283 15 E C -2.153 174.455 176.600 0.015 0.000 1.030 15 E CA -2.311 54.093 56.400 0.006 0.000 0.836 15 E CB 0.891 30.594 29.700 0.006 0.000 1.068 15 E HN 0.199 nan 8.360 nan 0.000 0.401 16 P HA -0.044 nan 4.420 nan 0.000 0.264 16 P C -0.316 177.009 177.300 0.042 0.000 1.193 16 P CA -0.002 63.122 63.100 0.040 0.000 0.763 16 P CB 0.796 32.522 31.700 0.042 0.000 0.810 17 L N 3.152 124.407 121.223 0.053 0.000 2.347 17 L HA 0.558 4.895 4.340 -0.006 0.000 0.196 17 L C 0.906 177.813 176.870 0.061 0.000 1.072 17 L CA 1.849 56.726 54.840 0.061 0.000 0.817 17 L CB -0.464 41.637 42.059 0.070 0.000 1.029 17 L HN 0.633 nan 8.230 nan 0.000 0.478 18 G N -0.845 107.997 108.800 0.071 0.000 2.323 18 G HA2 0.269 4.226 3.960 -0.006 0.000 0.291 18 G HA3 0.269 4.226 3.960 -0.006 0.000 0.291 18 G C -1.628 173.328 174.900 0.093 0.000 1.278 18 G CA -0.660 44.478 45.100 0.063 0.000 0.860 18 G HN 0.202 nan 8.290 nan 0.000 0.504 19 R N -0.634 119.911 120.500 0.074 0.000 2.637 19 R HA 0.723 5.059 4.340 -0.006 0.000 0.291 19 R C -1.237 175.088 176.300 0.042 0.000 0.963 19 R CA -0.542 55.624 56.100 0.109 0.000 0.901 19 R CB 2.020 32.363 30.300 0.072 0.000 1.160 19 R HN 0.421 nan 8.270 nan 0.000 0.457 20 V N 3.461 123.401 119.914 0.043 0.000 2.448 20 V HA 0.391 4.508 4.120 -0.006 0.000 0.295 20 V C -0.327 175.535 176.094 -0.388 0.000 1.025 20 V CA -0.687 61.483 62.300 -0.218 0.000 0.859 20 V CB 1.539 33.206 31.823 -0.261 0.000 0.988 20 V HN 0.965 nan 8.190 nan 0.000 0.431 21 S N 4.031 119.440 115.700 -0.485 0.000 2.578 21 S HA 0.901 5.368 4.470 -0.006 0.000 0.301 21 S C -1.118 173.077 174.600 -0.675 0.000 1.091 21 S CA -0.595 57.367 58.200 -0.396 0.000 1.032 21 S CB 1.697 64.830 63.200 -0.113 0.000 1.064 21 S HN 0.353 nan 8.310 nan 0.000 0.508 22 F N 0.005 119.877 119.950 -0.129 0.000 2.569 22 F HA 0.476 4.999 4.527 -0.007 0.000 0.312 22 F C 0.077 175.758 175.800 -0.198 0.000 1.109 22 F CA -0.789 57.078 58.000 -0.221 0.000 0.919 22 F CB 1.910 40.711 39.000 -0.332 0.000 1.211 22 F HN 0.764 nan 8.300 nan 0.000 0.446 23 E N 3.681 123.828 120.200 -0.089 0.000 2.259 23 E HA 0.496 4.842 4.350 -0.006 0.000 0.281 23 E C -1.442 174.907 176.600 -0.418 0.000 1.027 23 E CA -0.410 55.888 56.400 -0.169 0.000 0.838 23 E CB 0.863 30.486 29.700 -0.128 0.000 1.066 23 E HN 0.617 nan 8.360 nan 0.000 0.401 24 L N 4.805 125.876 121.223 -0.255 0.000 2.296 24 L HA 0.324 4.660 4.340 -0.006 0.000 0.286 24 L C -0.553 176.248 176.870 -0.116 0.000 1.023 24 L CA -0.934 53.748 54.840 -0.264 0.000 0.812 24 L CB 0.833 42.883 42.059 -0.015 0.000 1.223 24 L HN 0.633 nan 8.230 nan 0.000 0.421 25 F N 2.301 122.266 119.950 0.025 0.000 2.640 25 F HA 0.208 4.736 4.527 0.001 0.000 0.354 25 F C 1.409 177.233 175.800 0.040 0.000 1.213 25 F CA -0.601 57.409 58.000 0.017 0.000 1.314 25 F CB -0.329 38.664 39.000 -0.011 0.000 1.679 25 F HN 0.583 nan 8.300 nan 0.000 0.622 26 A N 0.547 123.483 122.820 0.193 0.000 2.067 26 A HA -0.174 4.142 4.320 -0.006 0.000 0.219 26 A C 2.102 179.748 177.584 0.102 0.000 1.158 26 A CA 1.530 53.642 52.037 0.127 0.000 0.661 26 A CB -0.461 18.594 19.000 0.091 0.000 0.801 26 A HN 0.530 nan 8.150 nan 0.000 0.452 27 D N -0.473 119.992 120.400 0.108 0.000 2.310 27 D HA -0.123 4.513 4.640 -0.006 0.000 0.212 27 D C 1.350 177.677 176.300 0.045 0.000 0.965 27 D CA 1.036 55.074 54.000 0.063 0.000 0.879 27 D CB -0.084 40.745 40.800 0.048 0.000 0.921 27 D HN 0.343 nan 8.370 nan 0.000 0.510 28 K N 0.024 120.464 120.400 0.066 0.000 2.403 28 K HA 0.145 4.462 4.320 -0.006 0.000 0.199 28 K C 0.776 177.409 176.600 0.054 0.000 1.199 28 K CA 0.506 56.815 56.287 0.038 0.000 0.924 28 K CB 1.770 34.271 32.500 0.002 0.000 1.137 28 K HN 0.206 nan 8.250 nan 0.000 0.510 29 V N 0.307 120.280 119.914 0.099 0.000 2.464 29 V HA 0.269 4.386 4.120 -0.006 0.000 0.255 29 V C -2.218 173.932 176.094 0.093 0.000 0.946 29 V CA -1.376 60.979 62.300 0.092 0.000 0.988 29 V CB 1.254 33.154 31.823 0.129 0.000 1.210 29 V HN -0.153 nan 8.190 nan 0.000 0.523 30 P HA -0.167 nan 4.420 nan 0.000 0.217 30 P C 1.487 178.813 177.300 0.044 0.000 1.150 30 P CA 1.507 64.639 63.100 0.054 0.000 0.832 30 P CB 0.617 32.336 31.700 0.033 0.000 0.787 31 K N -0.353 120.058 120.400 0.020 0.000 2.057 31 K HA -0.070 4.246 4.320 -0.006 0.000 0.206 31 K C 1.973 178.599 176.600 0.044 0.000 1.050 31 K CA 1.767 58.044 56.287 -0.018 0.000 0.935 31 K CB -0.412 32.007 32.500 -0.134 0.000 0.715 31 K HN 0.002 nan 8.250 nan 0.000 0.439 32 T N 0.637 115.250 114.554 0.098 0.000 2.857 32 T HA -0.032 4.314 4.350 -0.006 0.000 0.266 32 T C 1.859 176.506 174.700 -0.089 0.000 1.048 32 T CA 1.030 63.184 62.100 0.090 0.000 1.139 32 T CB -0.222 68.692 68.868 0.077 0.000 0.874 32 T HN 0.373 nan 8.240 nan 0.000 0.455 33 A N 1.787 124.625 122.820 0.030 0.000 1.883 33 A HA -0.170 4.146 4.320 -0.006 0.000 0.217 33 A C 2.224 179.857 177.584 0.082 0.000 1.186 33 A CA 2.081 54.176 52.037 0.097 0.000 0.624 33 A CB -0.668 18.414 19.000 0.136 0.000 0.822 33 A HN 0.465 nan 8.150 nan 0.000 0.444 34 E N 0.575 120.808 120.200 0.055 0.000 2.110 34 E HA -0.221 4.126 4.350 -0.006 0.000 0.193 34 E C 1.794 178.368 176.600 -0.043 0.000 0.988 34 E CA 1.734 58.151 56.400 0.027 0.000 0.804 34 E CB -0.462 29.267 29.700 0.049 0.000 0.745 34 E HN 0.635 nan 8.360 nan 0.000 0.458 35 N N -0.698 117.958 118.700 -0.073 0.000 2.043 35 N HA -0.208 4.528 4.740 -0.006 0.000 0.193 35 N C 1.654 177.114 175.510 -0.083 0.000 1.037 35 N CA 1.765 54.696 53.050 -0.199 0.000 0.851 35 N CB -0.630 37.739 38.487 -0.197 0.000 1.027 35 N HN 0.281 nan 8.380 nan 0.000 0.422 36 F N 1.233 121.107 119.950 -0.127 0.000 2.171 36 F HA -0.031 4.494 4.527 -0.004 0.000 0.300 36 F C 2.600 178.402 175.800 0.003 0.000 1.090 36 F CA 1.270 59.273 58.000 0.005 0.000 1.293 36 F CB -0.262 38.752 39.000 0.024 0.000 1.013 36 F HN 0.037 nan 8.300 nan 0.000 0.486 37 R N 0.356 120.942 120.500 0.143 0.000 2.070 37 R HA -0.159 4.178 4.340 -0.006 0.000 0.233 37 R C 2.367 178.599 176.300 -0.113 0.000 1.137 37 R CA 1.450 57.575 56.100 0.042 0.000 0.945 37 R CB -0.768 29.563 30.300 0.052 0.000 0.845 37 R HN 0.349 nan 8.270 nan 0.000 0.430 38 A N 1.113 123.834 122.820 -0.165 0.000 1.933 38 A HA -0.113 4.203 4.320 -0.006 0.000 0.218 38 A C 2.240 179.593 177.584 -0.385 0.000 1.175 38 A CA 1.151 53.033 52.037 -0.258 0.000 0.628 38 A CB -0.486 18.344 19.000 -0.283 0.000 0.814 38 A HN 0.359 nan 8.150 nan 0.000 0.444 39 L N -0.532 120.404 121.223 -0.478 0.000 2.201 39 L HA -0.116 4.220 4.340 -0.006 0.000 0.212 39 L C 2.647 179.112 176.870 -0.675 0.000 1.105 39 L CA 1.242 55.625 54.840 -0.760 0.000 0.775 39 L CB -0.270 41.100 42.059 -1.149 0.000 0.913 39 L HN 0.306 nan 8.230 nan 0.000 0.440 40 S N -0.954 114.501 115.700 -0.409 0.000 2.414 40 S HA -0.123 4.344 4.470 -0.006 0.000 0.227 40 S C 2.060 176.536 174.600 -0.207 0.000 1.022 40 S CA 1.555 59.647 58.200 -0.180 0.000 0.958 40 S CB -0.171 62.965 63.200 -0.108 0.000 0.797 40 S HN 0.625 nan 8.310 nan 0.000 0.493 41 T N -1.336 113.089 114.554 -0.216 0.000 3.043 41 T HA 0.277 4.624 4.350 -0.006 0.000 0.263 41 T C 1.649 176.222 174.700 -0.211 0.000 1.094 41 T CA 1.089 63.084 62.100 -0.176 0.000 1.127 41 T CB -0.315 68.472 68.868 -0.136 0.000 0.905 41 T HN 0.540 nan 8.240 nan 0.000 0.490 42 G N 2.218 110.836 108.800 -0.303 0.000 2.162 42 G HA2 -0.350 3.607 3.960 -0.006 0.000 0.260 42 G HA3 -0.350 3.607 3.960 -0.006 0.000 0.260 42 G C 0.696 175.393 174.900 -0.339 0.000 0.976 42 G CA 0.661 45.556 45.100 -0.341 0.000 0.655 42 G HN 0.792 nan 8.290 nan 0.000 0.533 43 E N -0.084 119.930 120.200 -0.310 0.000 2.265 43 E HA -0.105 4.242 4.350 -0.006 0.000 0.196 43 E C 1.721 178.130 176.600 -0.318 0.000 0.996 43 E CA 1.059 57.304 56.400 -0.258 0.000 0.832 43 E CB -0.144 29.436 29.700 -0.201 0.000 0.756 43 E HN 0.339 nan 8.360 nan 0.000 0.491 44 K N 0.079 120.178 120.400 -0.501 0.000 2.487 44 K HA 0.087 4.403 4.320 -0.006 0.000 0.192 44 K C 1.335 177.573 176.600 -0.603 0.000 1.027 44 K CA 0.770 56.687 56.287 -0.618 0.000 1.054 44 K CB 0.519 32.444 32.500 -0.957 0.000 0.824 44 K HN 0.413 nan 8.250 nan 0.000 0.510 45 G N 1.418 109.929 108.800 -0.480 0.000 2.175 45 G HA2 -0.248 3.708 3.960 -0.006 0.000 0.244 45 G HA3 -0.248 3.708 3.960 -0.006 0.000 0.244 45 G C -0.016 174.788 174.900 -0.161 0.000 0.982 45 G CA 0.305 45.256 45.100 -0.248 0.000 0.641 45 G HN 0.337 nan 8.290 nan 0.000 0.527 46 F N -2.351 117.450 119.950 -0.248 0.000 2.686 46 F HA 0.876 5.400 4.527 -0.006 0.000 0.311 46 F C 0.434 175.826 175.800 -0.680 0.000 1.128 46 F CA -0.749 57.017 58.000 -0.389 0.000 0.946 46 F CB 1.028 39.877 39.000 -0.251 0.000 1.336 46 F HN 1.277 nan 8.300 nan 0.000 0.457 47 G N -0.060 108.181 108.800 -0.930 0.000 2.350 47 G HA2 0.118 4.075 3.960 -0.006 0.000 0.276 47 G HA3 0.118 4.075 3.960 -0.006 0.000 0.276 47 G C -1.240 173.166 174.900 -0.823 0.000 1.313 47 G CA -0.451 43.954 45.100 -1.159 0.000 0.903 47 G HN 0.669 nan 8.290 nan 0.000 0.490 48 Y N 0.784 120.834 120.300 -0.417 0.000 2.439 48 Y HA 0.203 4.750 4.550 -0.006 0.000 0.292 48 Y C 1.984 177.744 175.900 -0.232 0.000 1.130 48 Y CA 0.828 58.773 58.100 -0.257 0.000 1.254 48 Y CB -0.050 38.204 38.460 -0.343 0.000 1.000 48 Y HN 0.426 nan 8.280 nan 0.000 0.554 49 K N 0.386 120.733 120.400 -0.089 0.000 2.484 49 K HA 0.182 4.499 4.320 -0.006 0.000 0.280 49 K C 1.218 177.810 176.600 -0.013 0.000 1.013 49 K CA 1.072 57.317 56.287 -0.070 0.000 1.029 49 K CB -0.146 32.305 32.500 -0.081 0.000 0.902 49 K HN 0.509 nan 8.250 nan 0.000 0.481 50 G N 2.238 111.038 108.800 0.001 0.000 2.199 50 G HA2 -0.326 3.631 3.960 -0.006 0.000 0.254 50 G HA3 -0.326 3.631 3.960 -0.006 0.000 0.254 50 G C 0.113 175.052 174.900 0.066 0.000 0.982 50 G CA 0.469 45.586 45.100 0.028 0.000 0.632 50 G HN 0.877 nan 8.290 nan 0.000 0.529 51 S N -0.485 115.276 115.700 0.101 0.000 2.661 51 S HA 0.693 5.160 4.470 -0.006 0.000 0.265 51 S C 0.769 175.413 174.600 0.073 0.000 1.225 51 S CA 0.162 58.469 58.200 0.178 0.000 0.986 51 S CB 1.681 65.019 63.200 0.231 0.000 1.008 51 S HN 1.864 nan 8.310 nan 0.000 0.565 52 C N -0.830 118.525 119.300 0.093 0.000 2.848 52 C HA 0.821 5.277 4.460 -0.006 0.000 0.317 52 C C -0.721 174.261 174.990 -0.013 0.000 1.260 52 C CA -1.337 57.732 59.018 0.085 0.000 1.656 52 C CB -0.262 27.553 27.740 0.126 0.000 2.174 52 C HN 0.726 nan 8.230 nan 0.000 0.479 53 F N 2.767 122.770 119.950 0.089 0.000 2.405 53 F HA 0.305 4.828 4.527 -0.006 0.000 0.358 53 F C 1.973 177.800 175.800 0.044 0.000 1.151 53 F CA -0.036 57.992 58.000 0.047 0.000 1.161 53 F CB 0.296 39.328 39.000 0.054 0.000 1.245 53 F HN 0.808 nan 8.300 nan 0.000 0.545 54 H N 2.192 121.318 119.070 0.094 0.000 2.553 54 H HA 0.208 4.760 4.556 -0.006 0.000 0.265 54 H C 0.309 175.685 175.328 0.080 0.000 0.964 54 H CA 0.026 56.119 56.048 0.076 0.000 1.156 54 H CB 0.387 30.168 29.762 0.033 0.000 1.411 54 H HN 0.495 nan 8.280 nan 0.000 0.558 55 R N 1.170 121.426 120.500 -0.406 0.000 2.575 55 R HA 0.397 4.734 4.340 -0.006 0.000 0.292 55 R C -1.703 174.551 176.300 -0.076 0.000 1.246 55 R CA -0.366 55.591 56.100 -0.239 0.000 0.973 55 R CB 0.765 30.830 30.300 -0.392 0.000 1.187 55 R HN 0.096 nan 8.270 nan 0.000 0.478 56 I N 6.011 126.593 120.570 0.020 0.000 2.354 56 I HA 0.356 4.523 4.170 -0.006 0.000 0.286 56 I C -0.240 175.915 176.117 0.063 0.000 1.007 56 I CA -0.863 60.478 61.300 0.068 0.000 1.167 56 I CB 1.704 39.764 38.000 0.100 0.000 1.320 56 I HN 0.430 nan 8.210 nan 0.000 0.458 57 I N 8.410 129.027 120.570 0.079 0.000 2.428 57 I HA 0.337 4.504 4.170 -0.006 0.000 0.279 57 I C -2.394 173.839 176.117 0.194 0.000 1.040 57 I CA -2.409 58.948 61.300 0.094 0.000 1.171 57 I CB 0.912 38.931 38.000 0.031 0.000 1.312 57 I HN 0.131 nan 8.210 nan 0.000 0.470 58 P HA 0.226 nan 4.420 nan 0.000 0.268 58 P C 0.979 178.403 177.300 0.206 0.000 1.204 58 P CA 0.596 63.781 63.100 0.142 0.000 0.768 58 P CB 0.819 32.569 31.700 0.083 0.000 0.842 59 G N 0.924 109.791 108.800 0.112 0.000 2.176 59 G HA2 -0.317 3.640 3.960 -0.006 0.000 0.253 59 G HA3 -0.317 3.640 3.960 -0.006 0.000 0.253 59 G C 0.383 175.165 174.900 -0.197 0.000 0.979 59 G CA 0.011 45.095 45.100 -0.026 0.000 0.641 59 G HN 0.469 nan 8.290 nan 0.000 0.530 60 F N -0.281 119.721 119.950 0.087 0.000 2.362 60 F HA 0.652 5.176 4.527 -0.005 0.000 0.264 60 F C 1.096 176.955 175.800 0.099 0.000 0.905 60 F CA 0.788 58.858 58.000 0.117 0.000 1.142 60 F CB 0.221 39.287 39.000 0.111 0.000 1.250 60 F HN 0.338 nan 8.300 nan 0.000 0.771 61 M N -0.902 118.868 119.600 0.284 0.000 2.790 61 M HA 0.498 4.975 4.480 -0.006 0.000 0.272 61 M C -2.273 174.141 176.300 0.190 0.000 1.168 61 M CA -0.812 54.628 55.300 0.234 0.000 0.829 61 M CB 2.239 34.970 32.600 0.218 0.000 1.675 61 M HN -0.035 nan 8.290 nan 0.000 0.505 62 C N 2.085 121.522 119.300 0.229 0.000 2.271 62 C HA 0.609 5.066 4.460 -0.006 0.000 0.323 62 C C -0.252 174.967 174.990 0.381 0.000 1.245 62 C CA -0.338 58.813 59.018 0.221 0.000 1.548 62 C CB 0.980 28.755 27.740 0.058 0.000 2.214 62 C HN 0.847 nan 8.230 nan 0.000 0.477 63 Q N 2.194 122.134 119.800 0.234 0.000 2.293 63 Q HA 0.682 5.018 4.340 -0.006 0.000 0.261 63 Q C 0.075 175.954 176.000 -0.201 0.000 0.960 63 Q CA -0.046 55.769 55.803 0.019 0.000 0.882 63 Q CB 1.521 30.189 28.738 -0.116 0.000 1.275 63 Q HN 0.950 nan 8.270 nan 0.000 0.445 64 G N 0.322 108.730 108.800 -0.654 0.000 2.846 64 G HA2 0.561 4.517 3.960 -0.006 0.000 0.299 64 G HA3 0.561 4.517 3.960 -0.006 0.000 0.299 64 G C 0.133 174.594 174.900 -0.730 0.000 1.242 64 G CA -0.198 44.419 45.100 -0.805 0.000 0.800 64 G HN 1.148 nan 8.290 nan 0.000 0.538 65 G N -0.692 107.856 108.800 -0.420 0.000 2.175 65 G HA2 -0.206 3.750 3.960 -0.006 0.000 0.244 65 G HA3 -0.206 3.750 3.960 -0.006 0.000 0.244 65 G C 0.152 175.180 174.900 0.214 0.000 0.982 65 G CA 0.742 45.925 45.100 0.138 0.000 0.641 65 G HN 0.930 nan 8.290 nan 0.000 0.527 66 D N 0.862 121.249 120.400 -0.022 0.000 2.483 66 D HA 0.431 5.067 4.640 -0.006 0.000 0.220 66 D C 1.370 177.493 176.300 -0.295 0.000 1.173 66 D CA -0.879 52.981 54.000 -0.234 0.000 0.964 66 D CB -0.734 39.848 40.800 -0.364 0.000 1.046 66 D HN 0.360 nan 8.370 nan 0.000 0.517 67 F N 0.959 120.811 119.950 -0.163 0.000 2.765 67 F HA 0.185 4.708 4.527 -0.006 0.000 0.302 67 F C 1.680 177.222 175.800 -0.430 0.000 1.111 67 F CA 0.157 58.014 58.000 -0.240 0.000 1.359 67 F CB -0.467 38.539 39.000 0.010 0.000 1.097 67 F HN 0.155 nan 8.300 nan 0.000 0.577 68 T N -2.923 111.238 114.554 -0.655 0.000 3.042 68 T HA 0.241 4.587 4.350 -0.006 0.000 0.245 68 T C 1.726 176.181 174.700 -0.408 0.000 1.029 68 T CA 0.052 61.896 62.100 -0.427 0.000 1.120 68 T CB 0.045 68.673 68.868 -0.401 0.000 0.917 68 T HN 0.205 nan 8.240 nan 0.000 0.467 69 R N -0.133 120.081 120.500 -0.477 0.000 2.469 69 R HA 0.220 4.556 4.340 -0.006 0.000 0.250 69 R C 0.034 176.228 176.300 -0.176 0.000 0.909 69 R CA 0.231 56.174 56.100 -0.261 0.000 1.050 69 R CB -0.048 30.137 30.300 -0.192 0.000 1.256 69 R HN 0.561 nan 8.270 nan 0.000 0.550 70 H N 0.744 119.727 119.070 -0.145 0.000 2.958 70 H HA -0.139 4.414 4.556 -0.006 0.000 0.274 70 H C -0.018 175.192 175.328 -0.196 0.000 1.184 70 H CA 1.357 57.330 56.048 -0.126 0.000 1.143 70 H CB -1.748 27.988 29.762 -0.043 0.000 1.297 70 H HN 0.452 nan 8.280 nan 0.000 0.356 71 N N -1.888 116.627 118.700 -0.308 0.000 1.986 71 N HA 0.234 4.971 4.740 -0.006 0.000 0.227 71 N C 1.367 176.554 175.510 -0.538 0.000 1.387 71 N CA 0.918 53.766 53.050 -0.336 0.000 0.810 71 N CB 0.631 39.059 38.487 -0.098 0.000 1.140 71 N HN 0.364 nan 8.380 nan 0.000 0.504 72 G N -0.002 108.337 108.800 -0.768 0.000 2.213 72 G HA2 -0.328 3.629 3.960 -0.006 0.000 0.226 72 G HA3 -0.328 3.629 3.960 -0.006 0.000 0.226 72 G C 0.970 175.765 174.900 -0.176 0.000 0.992 72 G CA 0.751 45.611 45.100 -0.400 0.000 0.632 72 G HN 0.789 nan 8.290 nan 0.000 0.511 73 T N -1.244 113.201 114.554 -0.183 0.000 3.100 73 T HA 0.549 4.896 4.350 -0.006 0.000 0.253 73 T C 1.406 176.019 174.700 -0.144 0.000 1.118 73 T CA 1.358 63.385 62.100 -0.122 0.000 1.058 73 T CB 0.697 69.508 68.868 -0.095 0.000 0.953 73 T HN 1.417 nan 8.240 nan 0.000 0.515 74 G N -0.359 108.316 108.800 -0.208 0.000 3.212 74 G HA2 0.660 4.617 3.960 -0.006 0.000 0.188 74 G HA3 0.660 4.617 3.960 -0.006 0.000 0.188 74 G C 0.140 174.866 174.900 -0.290 0.000 1.254 74 G CA -0.486 44.466 45.100 -0.247 0.000 0.957 74 G HN 1.114 nan 8.290 nan 0.000 0.596 75 G N -1.090 107.441 108.800 -0.449 0.000 2.663 75 G HA2 0.456 4.413 3.960 -0.006 0.000 0.686 75 G HA3 0.456 4.413 3.960 -0.006 0.000 0.686 75 G C -0.684 173.965 174.900 -0.418 0.000 1.246 75 G CA 0.077 44.826 45.100 -0.584 0.000 0.795 75 G HN 1.414 nan 8.290 nan 0.000 0.627 76 K N -1.151 119.009 120.400 -0.400 0.000 2.562 76 K HA 0.774 5.090 4.320 -0.006 0.000 0.267 76 K C 0.154 176.804 176.600 0.084 0.000 0.938 76 K CA -0.278 55.927 56.287 -0.136 0.000 0.840 76 K CB 1.595 33.965 32.500 -0.217 0.000 1.390 76 K HN 1.602 nan 8.250 nan 0.000 0.428 77 S N 1.107 116.892 115.700 0.141 0.000 2.661 77 S HA 0.242 4.709 4.470 -0.006 0.000 0.265 77 S C 1.431 176.057 174.600 0.043 0.000 1.225 77 S CA -0.588 57.700 58.200 0.146 0.000 0.986 77 S CB 0.133 63.501 63.200 0.281 0.000 1.008 77 S HN 0.816 nan 8.310 nan 0.000 0.565 78 I N -2.167 118.251 120.570 -0.253 0.000 3.291 78 I HA 0.133 4.299 4.170 -0.006 0.000 0.279 78 I C 0.358 176.232 176.117 -0.406 0.000 1.294 78 I CA 0.568 61.676 61.300 -0.320 0.000 1.428 78 I CB -0.499 37.162 38.000 -0.564 0.000 1.070 78 I HN 0.561 nan 8.210 nan 0.000 0.478 79 Y N 2.200 122.481 120.300 -0.031 0.000 2.507 79 Y HA 0.633 5.179 4.550 -0.006 0.000 0.254 79 Y C 1.296 177.212 175.900 0.026 0.000 1.171 79 Y CA -0.263 57.815 58.100 -0.037 0.000 1.238 79 Y CB -0.114 38.268 38.460 -0.130 0.000 1.148 79 Y HN 0.364 nan 8.280 nan 0.000 0.525 80 G N 0.246 109.123 108.800 0.128 0.000 2.409 80 G HA2 -0.215 3.742 3.960 -0.006 0.000 0.421 80 G HA3 -0.215 3.742 3.960 -0.006 0.000 0.421 80 G C 0.495 175.445 174.900 0.083 0.000 1.259 80 G CA -0.155 44.999 45.100 0.090 0.000 1.011 80 G HN 0.141 nan 8.290 nan 0.000 0.497 81 E N 0.322 120.552 120.200 0.050 0.000 2.085 81 E HA -0.103 4.243 4.350 -0.006 0.000 0.194 81 E C 1.129 177.786 176.600 0.096 0.000 0.994 81 E CA 1.843 58.261 56.400 0.030 0.000 0.801 81 E CB -0.176 29.525 29.700 0.001 0.000 0.743 81 E HN 0.651 nan 8.360 nan 0.000 0.453 82 K N -1.256 119.233 120.400 0.149 0.000 2.495 82 K HA 0.423 4.740 4.320 -0.006 0.000 0.268 82 K C -0.937 175.863 176.600 0.333 0.000 1.008 82 K CA -0.925 55.478 56.287 0.192 0.000 0.882 82 K CB 1.530 34.077 32.500 0.077 0.000 1.443 82 K HN -0.011 nan 8.250 nan 0.000 0.447 83 F N -1.736 118.266 119.950 0.087 0.000 2.626 83 F HA 0.504 5.026 4.527 -0.007 0.000 0.311 83 F C -0.698 175.113 175.800 0.019 0.000 1.088 83 F CA -1.202 56.828 58.000 0.051 0.000 0.949 83 F CB 1.139 40.178 39.000 0.065 0.000 1.322 83 F HN 0.521 nan 8.300 nan 0.000 0.461 84 E N 0.963 121.192 120.200 0.049 0.000 2.392 84 E HA 0.066 4.412 4.350 -0.006 0.000 0.259 84 E C -0.915 175.599 176.600 -0.143 0.000 1.108 84 E CA -0.434 55.937 56.400 -0.049 0.000 0.916 84 E CB 0.465 30.168 29.700 0.003 0.000 0.989 84 E HN 0.483 nan 8.360 nan 0.000 0.432 85 D N 2.487 122.802 120.400 -0.142 0.000 2.412 85 D HA -0.072 4.564 4.640 -0.006 0.000 0.257 85 D C 0.779 176.952 176.300 -0.212 0.000 1.217 85 D CA 0.603 54.469 54.000 -0.223 0.000 0.897 85 D CB 0.893 41.602 40.800 -0.151 0.000 1.132 85 D HN 0.539 nan 8.370 nan 0.000 0.493 86 E N 2.607 122.684 120.200 -0.205 0.000 2.028 86 E HA -0.185 4.162 4.350 -0.006 0.000 0.190 86 E C 0.099 176.593 176.600 -0.177 0.000 0.984 86 E CA 0.902 57.232 56.400 -0.116 0.000 0.800 86 E CB 0.340 30.021 29.700 -0.031 0.000 0.758 86 E HN 0.653 nan 8.360 nan 0.000 0.448 87 N N -2.852 115.653 118.700 -0.325 0.000 3.185 87 N HA 0.106 4.842 4.740 -0.006 0.000 0.238 87 N C -1.437 173.747 175.510 -0.544 0.000 1.451 87 N CA -0.659 52.205 53.050 -0.310 0.000 0.888 87 N CB 0.034 38.466 38.487 -0.092 0.000 1.413 87 N HN -0.054 nan 8.380 nan 0.000 0.511 88 F N 0.100 120.075 119.950 0.041 0.000 2.908 88 F HA 0.537 5.059 4.527 -0.008 0.000 0.328 88 F C 1.097 176.915 175.800 0.030 0.000 1.211 88 F CA -0.655 57.373 58.000 0.047 0.000 1.291 88 F CB -0.193 38.840 39.000 0.054 0.000 0.962 88 F HN 0.448 nan 8.300 nan 0.000 0.505 89 I N -0.279 120.350 120.570 0.097 0.000 2.202 89 I HA -0.188 3.979 4.170 -0.006 0.000 0.242 89 I C 0.926 177.063 176.117 0.034 0.000 1.091 89 I CA 1.119 62.453 61.300 0.056 0.000 1.368 89 I CB -0.037 37.971 38.000 0.012 0.000 1.058 89 I HN -0.017 nan 8.210 nan 0.000 0.410 90 L N 1.221 122.453 121.223 0.015 0.000 2.350 90 L HA 0.259 4.596 4.340 -0.006 0.000 0.275 90 L C -0.014 176.842 176.870 -0.024 0.000 1.099 90 L CA -0.218 54.601 54.840 -0.034 0.000 0.808 90 L CB 0.854 42.875 42.059 -0.063 0.000 1.149 90 L HN 0.048 nan 8.230 nan 0.000 0.442 91 K N 0.458 120.831 120.400 -0.044 0.000 2.185 91 K HA 0.380 4.696 4.320 -0.006 0.000 0.240 91 K C -0.881 175.660 176.600 -0.098 0.000 0.983 91 K CA -0.966 55.312 56.287 -0.015 0.000 0.873 91 K CB 1.136 33.659 32.500 0.039 0.000 1.118 91 K HN 0.424 nan 8.250 nan 0.000 0.441 92 H N 0.939 120.012 119.070 0.007 0.000 3.092 92 H HA 0.009 4.562 4.556 -0.005 0.000 0.263 92 H C 0.802 176.112 175.328 -0.030 0.000 1.611 92 H CA 0.004 56.038 56.048 -0.025 0.000 1.457 92 H CB -0.299 29.422 29.762 -0.068 0.000 1.731 92 H HN 0.634 nan 8.280 nan 0.000 0.532 93 T N -1.189 113.390 114.554 0.042 0.000 3.067 93 T HA 0.302 4.648 4.350 -0.006 0.000 0.257 93 T C 1.144 175.860 174.700 0.028 0.000 1.105 93 T CA 0.322 62.439 62.100 0.029 0.000 1.104 93 T CB 0.487 69.358 68.868 0.005 0.000 0.925 93 T HN 0.596 nan 8.240 nan 0.000 0.498 94 G N 1.023 109.841 108.800 0.030 0.000 2.321 94 G HA2 0.483 4.439 3.960 -0.006 0.000 0.296 94 G HA3 0.483 4.439 3.960 -0.006 0.000 0.296 94 G C -3.375 171.541 174.900 0.027 0.000 1.287 94 G CA -1.157 43.957 45.100 0.024 0.000 0.846 94 G HN -0.019 nan 8.290 nan 0.000 0.508 95 P HA 0.366 nan 4.420 nan 0.000 0.267 95 P C 1.019 178.332 177.300 0.022 0.000 1.200 95 P CA 1.854 64.969 63.100 0.025 0.000 0.772 95 P CB 0.975 32.683 31.700 0.014 0.000 0.855 96 G N 1.785 110.604 108.800 0.033 0.000 2.175 96 G HA2 -0.204 3.753 3.960 -0.006 0.000 0.244 96 G HA3 -0.204 3.753 3.960 -0.006 0.000 0.244 96 G C 0.224 175.122 174.900 -0.004 0.000 0.982 96 G CA -0.503 44.610 45.100 0.023 0.000 0.641 96 G HN 0.470 nan 8.290 nan 0.000 0.527 97 I N 1.324 121.884 120.570 -0.017 0.000 2.648 97 I HA 0.226 4.392 4.170 -0.006 0.000 0.284 97 I C 1.033 177.018 176.117 -0.220 0.000 1.153 97 I CA 0.152 61.388 61.300 -0.106 0.000 1.426 97 I CB 0.797 38.753 38.000 -0.074 0.000 1.381 97 I HN 0.066 nan 8.210 nan 0.000 0.571 98 L N 5.660 126.598 121.223 -0.475 0.000 2.295 98 L HA 0.368 4.704 4.340 -0.006 0.000 0.285 98 L C 0.159 176.467 176.870 -0.938 0.000 1.035 98 L CA -0.003 54.366 54.840 -0.785 0.000 0.806 98 L CB 1.639 42.879 42.059 -1.365 0.000 1.214 98 L HN 0.608 nan 8.230 nan 0.000 0.426 99 S N 3.587 118.842 115.700 -0.741 0.000 2.564 99 S HA 0.624 5.091 4.470 -0.006 0.000 0.274 99 S C -0.724 173.830 174.600 -0.077 0.000 1.124 99 S CA -0.822 57.103 58.200 -0.458 0.000 0.869 99 S CB 1.517 64.330 63.200 -0.644 0.000 1.105 99 S HN 0.384 nan 8.310 nan 0.000 0.472 100 M N 3.297 123.106 119.600 0.349 0.000 2.146 100 M HA 0.404 4.880 4.480 -0.006 0.000 0.357 100 M C 0.558 177.220 176.300 0.602 0.000 1.261 100 M CA -0.410 55.151 55.300 0.436 0.000 1.106 100 M CB 0.374 33.139 32.600 0.275 0.000 1.612 100 M HN 0.809 nan 8.290 nan 0.000 0.470 101 A N 4.789 127.957 122.820 0.579 0.000 2.445 101 A HA 0.464 4.780 4.320 -0.006 0.000 0.242 101 A C 0.198 178.027 177.584 0.408 0.000 1.075 101 A CA -0.172 52.189 52.037 0.540 0.000 0.777 101 A CB -0.142 19.073 19.000 0.358 0.000 1.013 101 A HN 0.983 nan 8.150 nan 0.000 0.493 102 N N -1.606 117.328 118.700 0.389 0.000 2.927 102 N HA 0.590 5.326 4.740 -0.006 0.000 0.248 102 N C -0.717 174.880 175.510 0.146 0.000 1.443 102 N CA -0.136 53.026 53.050 0.188 0.000 0.870 102 N CB 1.342 39.881 38.487 0.087 0.000 1.444 102 N HN 0.638 nan 8.380 nan 0.000 0.519 103 A N -0.770 122.094 122.820 0.073 0.000 2.631 103 A HA 0.807 5.124 4.320 -0.006 0.000 0.294 103 A C 0.518 178.116 177.584 0.024 0.000 1.156 103 A CA 0.235 52.303 52.037 0.051 0.000 0.963 103 A CB -0.993 18.029 19.000 0.038 0.000 1.202 103 A HN 1.484 nan 8.150 nan 0.000 0.523 104 G N -0.142 108.663 108.800 0.008 0.000 2.333 104 G HA2 0.338 4.295 3.960 -0.006 0.000 0.330 104 G HA3 0.338 4.295 3.960 -0.006 0.000 0.330 104 G C -3.572 171.326 174.900 -0.005 0.000 1.465 104 G CA -0.713 44.385 45.100 -0.003 0.000 0.996 104 G HN -0.003 nan 8.290 nan 0.000 0.655 105 P HA 0.114 nan 4.420 nan 0.000 0.264 105 P C 0.415 177.722 177.300 0.011 0.000 1.183 105 P CA 0.678 63.791 63.100 0.021 0.000 0.763 105 P CB -0.057 31.658 31.700 0.024 0.000 0.807 106 N N -0.349 118.355 118.700 0.005 0.000 2.740 106 N HA -0.157 4.580 4.740 -0.006 0.000 0.248 106 N C -0.156 175.325 175.510 -0.048 0.000 1.062 106 N CA 0.935 53.965 53.050 -0.033 0.000 0.704 106 N CB -1.676 36.808 38.487 -0.004 0.000 0.968 106 N HN 0.658 nan 8.380 nan 0.000 0.547 107 T N -4.219 110.298 114.554 -0.060 0.000 3.296 107 T HA 0.141 4.487 4.350 -0.006 0.000 0.285 107 T C 0.047 174.703 174.700 -0.072 0.000 1.014 107 T CA -0.642 61.432 62.100 -0.043 0.000 0.920 107 T CB 0.179 69.043 68.868 -0.005 0.000 1.143 107 T HN 0.095 nan 8.240 nan 0.000 0.522 108 N N 1.426 119.990 118.700 -0.226 0.000 2.492 108 N HA 0.377 5.113 4.740 -0.006 0.000 0.262 108 N C 0.723 176.170 175.510 -0.105 0.000 1.202 108 N CA 0.544 53.412 53.050 -0.303 0.000 0.926 108 N CB 1.559 39.492 38.487 -0.924 0.000 1.078 108 N HN 0.576 nan 8.380 nan 0.000 0.454 109 G N 0.288 109.150 108.800 0.104 0.000 3.054 109 G HA2 0.076 4.033 3.960 -0.006 0.000 0.201 109 G HA3 0.076 4.033 3.960 -0.006 0.000 0.201 109 G C 0.620 175.718 174.900 0.329 0.000 1.694 109 G CA 0.050 45.282 45.100 0.221 0.000 0.742 109 G HN 0.521 nan 8.290 nan 0.000 0.790 110 S N -0.777 115.082 115.700 0.265 0.000 2.520 110 S HA 0.262 4.729 4.470 -0.006 0.000 0.219 110 S C 0.760 175.704 174.600 0.574 0.000 1.028 110 S CA -0.122 58.342 58.200 0.439 0.000 0.921 110 S CB 0.125 63.585 63.200 0.433 0.000 0.844 110 S HN 0.415 nan 8.310 nan 0.000 0.495 111 Q N 1.259 121.261 119.800 0.337 0.000 2.364 111 Q HA 0.500 4.836 4.340 -0.006 0.000 0.267 111 Q C -0.759 175.473 176.000 0.386 0.000 0.999 111 Q CA -0.033 55.926 55.803 0.261 0.000 0.886 111 Q CB 0.502 29.329 28.738 0.148 0.000 1.243 111 Q HN 0.652 nan 8.270 nan 0.000 0.415 112 F N -0.236 119.915 119.950 0.335 0.000 2.685 112 F HA 0.770 5.294 4.527 -0.006 0.000 0.315 112 F C -1.500 174.537 175.800 0.394 0.000 1.126 112 F CA -1.746 56.468 58.000 0.357 0.000 0.950 112 F CB 1.063 40.311 39.000 0.414 0.000 1.360 112 F HN 0.395 nan 8.300 nan 0.000 0.469 113 F N -0.141 120.007 119.950 0.330 0.000 2.588 113 F HA 0.813 5.337 4.527 -0.006 0.000 0.310 113 F C -1.615 174.382 175.800 0.329 0.000 1.082 113 F CA -2.105 56.039 58.000 0.240 0.000 0.929 113 F CB 1.313 40.374 39.000 0.101 0.000 1.254 113 F HN 0.478 nan 8.300 nan 0.000 0.455 114 I N 2.861 123.714 120.570 0.471 0.000 2.307 114 I HA 0.304 4.471 4.170 -0.006 0.000 0.289 114 I C -0.463 175.841 176.117 0.312 0.000 1.021 114 I CA -0.575 60.910 61.300 0.309 0.000 1.224 114 I CB 0.859 39.075 38.000 0.360 0.000 1.376 114 I HN 0.657 nan 8.210 nan 0.000 0.470 115 C N 3.879 123.331 119.300 0.253 0.000 2.644 115 C HA 0.172 4.629 4.460 -0.006 0.000 0.417 115 C C 1.853 176.929 174.990 0.144 0.000 1.304 115 C CA -0.251 58.915 59.018 0.246 0.000 2.035 115 C CB 0.238 28.100 27.740 0.204 0.000 2.673 115 C HN 0.871 nan 8.230 nan 0.000 0.602 116 T N -1.381 113.244 114.554 0.118 0.000 3.054 116 T HA 0.516 4.863 4.350 -0.006 0.000 0.255 116 T C 0.098 174.812 174.700 0.023 0.000 1.035 116 T CA 0.402 62.541 62.100 0.066 0.000 0.941 116 T CB 0.117 69.025 68.868 0.066 0.000 1.026 116 T HN 1.015 nan 8.240 nan 0.000 0.533 117 A N 0.891 123.722 122.820 0.018 0.000 2.593 117 A HA 0.687 5.004 4.320 -0.006 0.000 0.290 117 A C -0.846 176.740 177.584 0.004 0.000 1.126 117 A CA -1.149 50.883 52.037 -0.008 0.000 0.695 117 A CB 1.205 20.170 19.000 -0.058 0.000 1.290 117 A HN 0.273 nan 8.150 nan 0.000 0.414 118 K N 0.919 121.324 120.400 0.008 0.000 2.436 118 K HA 0.235 4.552 4.320 -0.006 0.000 0.282 118 K C -0.115 176.446 176.600 -0.064 0.000 1.044 118 K CA 1.065 57.356 56.287 0.007 0.000 1.028 118 K CB 0.084 32.603 32.500 0.032 0.000 0.919 118 K HN 0.722 nan 8.250 nan 0.000 0.474 119 T N 1.593 116.016 114.554 -0.218 0.000 3.390 119 T HA 0.178 4.525 4.350 -0.006 0.000 0.315 119 T C 0.727 175.001 174.700 -0.709 0.000 1.799 119 T CA -0.805 60.779 62.100 -0.861 0.000 1.553 119 T CB 0.703 68.986 68.868 -0.976 0.000 1.002 119 T HN 0.715 nan 8.240 nan 0.000 0.715 120 K N 0.855 121.120 120.400 -0.226 0.000 2.209 120 K HA -0.094 4.222 4.320 -0.006 0.000 0.204 120 K C 1.558 178.176 176.600 0.030 0.000 1.048 120 K CA 1.474 57.761 56.287 0.000 0.000 0.940 120 K CB -0.159 32.409 32.500 0.113 0.000 0.729 120 K HN 0.854 nan 8.250 nan 0.000 0.451 121 W N 0.257 121.572 121.300 0.024 0.000 2.611 121 W HA -0.016 4.641 4.660 -0.005 0.000 0.251 121 W C 0.695 177.216 176.519 0.003 0.000 1.265 121 W CA 0.174 57.528 57.345 0.015 0.000 1.295 121 W CB -0.300 29.172 29.460 0.020 0.000 1.129 121 W HN -0.107 nan 8.180 nan 0.000 0.630 122 L N 0.948 121.861 121.223 -0.518 0.000 2.509 122 L HA 0.091 4.428 4.340 -0.006 0.000 0.222 122 L C 0.343 177.172 176.870 -0.068 0.000 1.123 122 L CA -0.007 54.595 54.840 -0.397 0.000 0.856 122 L CB -0.770 40.763 42.059 -0.877 0.000 0.985 122 L HN -0.230 nan 8.230 nan 0.000 0.456 123 D N 1.690 122.118 120.400 0.046 0.000 2.458 123 D HA 0.364 5.001 4.640 -0.006 0.000 0.243 123 D C 0.843 177.173 176.300 0.050 0.000 1.146 123 D CA 1.256 55.382 54.000 0.210 0.000 0.877 123 D CB 0.793 41.691 40.800 0.163 0.000 1.176 123 D HN 0.274 nan 8.370 nan 0.000 0.461 127 V N 3.306 123.485 119.914 0.442 0.000 2.427 127 V HA 0.132 4.248 4.120 -0.006 0.000 0.268 127 V C 0.199 176.423 176.094 0.216 0.000 1.046 127 V CA -0.413 61.990 62.300 0.172 0.000 0.970 127 V CB 0.718 32.511 31.823 -0.050 0.000 1.001 127 V HN 0.482 nan 8.190 nan 0.000 0.476 128 V N 7.181 127.138 119.914 0.071 0.000 2.555 128 V HA 0.210 4.326 4.120 -0.006 0.000 0.286 128 V C 0.542 176.700 176.094 0.106 0.000 1.044 128 V CA 0.313 62.566 62.300 -0.078 0.000 1.026 128 V CB 0.555 32.223 31.823 -0.258 0.000 0.981 128 V HN 0.950 nan 8.190 nan 0.000 0.480 129 F N 1.757 121.661 119.950 -0.076 0.000 2.974 129 F HA 0.790 5.314 4.527 -0.005 0.000 0.357 129 F C 0.418 176.054 175.800 -0.273 0.000 1.114 129 F CA 0.081 58.052 58.000 -0.048 0.000 1.099 129 F CB 0.172 39.119 39.000 -0.087 0.000 1.205 129 F HN 0.612 nan 8.300 nan 0.000 0.535 130 G N 0.580 108.823 108.800 -0.930 0.000 2.488 130 G HA2 0.513 4.470 3.960 -0.006 0.000 0.301 130 G HA3 0.513 4.470 3.960 -0.006 0.000 0.301 130 G C -2.303 172.044 174.900 -0.922 0.000 1.339 130 G CA -0.970 43.318 45.100 -1.354 0.000 0.803 130 G HN 0.271 nan 8.290 nan 0.000 0.482 131 K N -0.585 119.389 120.400 -0.710 0.000 2.562 131 K HA 0.543 4.859 4.320 -0.006 0.000 0.267 131 K C -0.807 175.726 176.600 -0.110 0.000 0.938 131 K CA -0.707 55.425 56.287 -0.258 0.000 0.840 131 K CB 2.583 35.058 32.500 -0.041 0.000 1.390 131 K HN 0.442 nan 8.250 nan 0.000 0.428 132 V N 4.477 124.368 119.914 -0.039 0.000 2.599 132 V HA -0.032 4.085 4.120 -0.006 0.000 0.300 132 V C 1.297 177.306 176.094 -0.141 0.000 1.034 132 V CA 0.677 62.879 62.300 -0.163 0.000 1.115 132 V CB 1.150 32.878 31.823 -0.159 0.000 0.934 132 V HN 0.832 nan 8.190 nan 0.000 0.485 133 K N 3.333 123.623 120.400 -0.183 0.000 2.161 133 K HA 0.175 4.491 4.320 -0.006 0.000 0.205 133 K C 0.383 176.917 176.600 -0.111 0.000 1.035 133 K CA 0.383 56.605 56.287 -0.109 0.000 0.970 133 K CB 0.454 32.901 32.500 -0.089 0.000 0.866 133 K HN 0.696 nan 8.250 nan 0.000 0.461 134 E N -0.917 119.194 120.200 -0.149 0.000 2.312 134 E HA 0.314 4.660 4.350 -0.006 0.000 0.267 134 E C -0.496 176.011 176.600 -0.155 0.000 0.894 134 E CA -0.176 56.152 56.400 -0.119 0.000 0.773 134 E CB 1.880 31.528 29.700 -0.086 0.000 1.241 134 E HN 0.506 nan 8.360 nan 0.000 0.432 135 G N 1.531 110.268 108.800 -0.105 0.000 2.131 135 G HA2 -0.278 3.678 3.960 -0.006 0.000 0.201 135 G HA3 -0.278 3.678 3.960 -0.006 0.000 0.201 135 G C 0.720 175.569 174.900 -0.085 0.000 1.000 135 G CA 0.422 45.467 45.100 -0.092 0.000 0.680 135 G HN 0.427 nan 8.290 nan 0.000 0.514 136 M N 1.868 121.423 119.600 -0.075 0.000 2.279 136 M HA -0.017 4.460 4.480 -0.006 0.000 0.264 136 M C 2.466 178.751 176.300 -0.025 0.000 1.062 136 M CA 2.276 57.547 55.300 -0.048 0.000 1.099 136 M CB -0.481 32.097 32.600 -0.037 0.000 1.394 136 M HN 0.572 nan 8.290 nan 0.000 0.426 137 N N 0.471 119.157 118.700 -0.022 0.000 2.149 137 N HA -0.193 4.543 4.740 -0.006 0.000 0.188 137 N C 1.471 176.982 175.510 0.002 0.000 1.019 137 N CA 1.762 54.806 53.050 -0.009 0.000 0.857 137 N CB -0.828 37.655 38.487 -0.008 0.000 0.997 137 N HN 0.353 nan 8.380 nan 0.000 0.426 138 I N 1.127 121.697 120.570 0.000 0.000 2.252 138 I HA -0.120 4.046 4.170 -0.006 0.000 0.245 138 I C 2.440 178.567 176.117 0.017 0.000 1.102 138 I CA 0.504 61.815 61.300 0.019 0.000 1.385 138 I CB -1.103 36.911 38.000 0.022 0.000 1.064 138 I HN -0.030 nan 8.210 nan 0.000 0.414 139 V N 1.082 120.994 119.914 -0.002 0.000 2.343 139 V HA -0.243 3.873 4.120 -0.006 0.000 0.247 139 V C 2.456 178.556 176.094 0.009 0.000 1.051 139 V CA 1.652 63.949 62.300 -0.004 0.000 1.036 139 V CB -0.711 31.117 31.823 0.008 0.000 0.654 139 V HN 0.425 nan 8.190 nan 0.000 0.451 140 E N 0.246 120.451 120.200 0.009 0.000 2.153 140 E HA -0.193 4.154 4.350 -0.006 0.000 0.194 140 E C 2.322 178.928 176.600 0.009 0.000 0.988 140 E CA 1.227 57.632 56.400 0.007 0.000 0.811 140 E CB -0.287 29.412 29.700 -0.001 0.000 0.746 140 E HN 0.619 nan 8.360 nan 0.000 0.466 141 A N 1.189 124.026 122.820 0.028 0.000 1.902 141 A HA -0.191 4.126 4.320 -0.006 0.000 0.217 141 A C 2.162 179.827 177.584 0.136 0.000 1.181 141 A CA 1.329 53.401 52.037 0.058 0.000 0.623 141 A CB -0.458 18.597 19.000 0.092 0.000 0.818 141 A HN 0.131 nan 8.150 nan 0.000 0.443 142 M N -0.631 119.053 119.600 0.140 0.000 2.149 142 M HA -0.203 4.274 4.480 -0.006 0.000 0.261 142 M C 1.871 178.279 176.300 0.180 0.000 1.064 142 M CA 1.730 57.150 55.300 0.198 0.000 1.102 142 M CB -0.488 32.106 32.600 -0.010 0.000 1.369 142 M HN 0.456 nan 8.290 nan 0.000 0.408 143 E N -0.043 120.198 120.200 0.068 0.000 2.265 143 E HA -0.153 4.193 4.350 -0.006 0.000 0.196 143 E C 1.958 178.550 176.600 -0.013 0.000 0.996 143 E CA 0.612 57.039 56.400 0.044 0.000 0.832 143 E CB -0.091 29.626 29.700 0.029 0.000 0.756 143 E HN 0.489 nan 8.360 nan 0.000 0.491 144 R N -0.212 120.215 120.500 -0.122 0.000 2.193 144 R HA -0.107 4.229 4.340 -0.006 0.000 0.229 144 R C 1.281 177.327 176.300 -0.425 0.000 1.110 144 R CA 0.870 56.778 56.100 -0.320 0.000 0.988 144 R CB -0.089 29.909 30.300 -0.503 0.000 0.871 144 R HN 0.185 nan 8.270 nan 0.000 0.458 145 F N -0.331 119.630 119.950 0.018 0.000 2.765 145 F HA 0.219 4.742 4.527 -0.006 0.000 0.302 145 F C 1.694 177.511 175.800 0.029 0.000 1.111 145 F CA -0.110 57.904 58.000 0.024 0.000 1.359 145 F CB -0.029 38.988 39.000 0.028 0.000 1.097 145 F HN -0.048 nan 8.300 nan 0.000 0.577 146 G N -0.403 108.476 108.800 0.132 0.000 2.531 146 G HA2 0.554 4.510 3.960 -0.006 0.000 0.281 146 G HA3 0.554 4.510 3.960 -0.006 0.000 0.281 146 G C -0.449 174.491 174.900 0.067 0.000 1.382 146 G CA 0.207 45.370 45.100 0.104 0.000 1.045 146 G HN 0.232 nan 8.290 nan 0.000 0.533 147 S N -2.611 113.122 115.700 0.055 0.000 2.694 147 S HA 0.353 4.820 4.470 -0.006 0.000 0.273 147 S C 0.650 175.263 174.600 0.022 0.000 1.180 147 S CA -0.742 57.480 58.200 0.037 0.000 0.864 147 S CB 1.321 64.541 63.200 0.034 0.000 1.198 147 S HN 0.478 nan 8.310 nan 0.000 0.499 148 R N 1.075 121.578 120.500 0.005 0.000 2.148 148 R HA 0.041 4.378 4.340 -0.006 0.000 0.223 148 R C 1.248 177.519 176.300 -0.049 0.000 1.088 148 R CA 1.430 57.514 56.100 -0.027 0.000 0.985 148 R CB -0.414 29.868 30.300 -0.030 0.000 0.880 148 R HN 0.781 nan 8.270 nan 0.000 0.451 149 N N -0.603 118.081 118.700 -0.026 0.000 2.280 149 N HA 0.026 4.763 4.740 -0.006 0.000 0.192 149 N C 0.954 176.453 175.510 -0.017 0.000 1.109 149 N CA 0.922 53.955 53.050 -0.028 0.000 0.855 149 N CB 0.979 39.457 38.487 -0.014 0.000 0.974 149 N HN 0.226 nan 8.380 nan 0.000 0.482 150 G N 0.433 109.230 108.800 -0.006 0.000 2.194 150 G HA2 -0.320 3.636 3.960 -0.006 0.000 0.236 150 G HA3 -0.320 3.636 3.960 -0.006 0.000 0.236 150 G C -0.090 174.829 174.900 0.032 0.000 0.987 150 G CA 0.182 45.283 45.100 0.002 0.000 0.635 150 G HN 0.636 nan 8.290 nan 0.000 0.520 151 K N 2.021 122.445 120.400 0.040 0.000 2.484 151 K HA 0.382 4.699 4.320 -0.006 0.000 0.280 151 K C 0.924 177.570 176.600 0.077 0.000 1.013 151 K CA 0.741 57.063 56.287 0.059 0.000 1.029 151 K CB 0.131 32.661 32.500 0.050 0.000 0.902 151 K HN 0.400 nan 8.250 nan 0.000 0.481 152 T N 0.509 115.120 114.554 0.094 0.000 2.875 152 T HA 0.141 4.487 4.350 -0.006 0.000 0.284 152 T C 1.077 175.850 174.700 0.121 0.000 0.995 152 T CA -0.441 61.734 62.100 0.126 0.000 1.060 152 T CB 1.622 70.568 68.868 0.130 0.000 0.967 152 T HN 0.576 nan 8.240 nan 0.000 0.476 153 S N 1.480 117.286 115.700 0.177 0.000 2.496 153 S HA 0.204 4.670 4.470 -0.006 0.000 0.224 153 S C 0.510 175.193 174.600 0.138 0.000 0.996 153 S CA -0.094 58.203 58.200 0.163 0.000 0.927 153 S CB -0.328 62.987 63.200 0.191 0.000 0.774 153 S HN 0.768 nan 8.310 nan 0.000 0.524 154 K N 0.439 120.893 120.400 0.092 0.000 2.480 154 K HA 0.434 4.750 4.320 -0.006 0.000 0.258 154 K C -1.378 175.165 176.600 -0.095 0.000 0.990 154 K CA -0.847 55.405 56.287 -0.058 0.000 0.857 154 K CB 1.845 34.208 32.500 -0.230 0.000 1.384 154 K HN -0.054 nan 8.250 nan 0.000 0.446 155 K N 2.288 122.637 120.400 -0.086 0.000 2.312 155 K HA 0.202 4.519 4.320 -0.006 0.000 0.287 155 K C -0.607 175.949 176.600 -0.074 0.000 1.062 155 K CA -0.327 55.934 56.287 -0.043 0.000 0.934 155 K CB 0.386 32.872 32.500 -0.023 0.000 1.027 155 K HN 0.350 nan 8.250 nan 0.000 0.478 156 I N 5.366 125.933 120.570 -0.005 0.000 2.330 156 I HA 0.134 4.300 4.170 -0.006 0.000 0.286 156 I C 0.281 176.501 176.117 0.172 0.000 1.025 156 I CA -0.440 60.883 61.300 0.038 0.000 1.197 156 I CB 0.375 38.413 38.000 0.064 0.000 1.358 156 I HN 0.667 nan 8.210 nan 0.000 0.467 157 T N 3.608 118.236 114.554 0.125 0.000 2.912 157 T HA 0.693 5.039 4.350 -0.006 0.000 0.288 157 T C 0.041 174.829 174.700 0.147 0.000 1.030 157 T CA -0.736 61.438 62.100 0.125 0.000 1.020 157 T CB 2.167 71.067 68.868 0.052 0.000 1.056 157 T HN 0.284 nan 8.240 nan 0.000 0.480 158 I N 2.627 123.243 120.570 0.075 0.000 2.243 158 I HA 0.283 4.449 4.170 -0.006 0.000 0.297 158 I C 1.641 177.761 176.117 0.004 0.000 1.161 158 I CA -0.680 60.610 61.300 -0.016 0.000 1.298 158 I CB 0.260 38.078 38.000 -0.303 0.000 1.475 158 I HN 0.959 nan 8.210 nan 0.000 0.561 159 A N 4.034 126.889 122.820 0.059 0.000 1.930 159 A HA -0.097 4.220 4.320 -0.006 0.000 0.217 159 A C 0.796 178.416 177.584 0.060 0.000 1.175 159 A CA 1.394 53.465 52.037 0.056 0.000 0.627 159 A CB -0.077 18.966 19.000 0.071 0.000 0.815 159 A HN 0.637 nan 8.150 nan 0.000 0.443 160 D N -3.190 117.266 120.400 0.095 0.000 2.599 160 D HA 0.536 5.173 4.640 -0.006 0.000 0.252 160 D C -1.241 175.082 176.300 0.037 0.000 1.232 160 D CA 0.189 54.249 54.000 0.100 0.000 0.819 160 D CB 1.927 42.849 40.800 0.203 0.000 1.401 160 D HN 0.540 nan 8.370 nan 0.000 0.429 161 C N 0.128 119.328 119.300 -0.167 0.000 3.307 161 C HA 1.096 5.553 4.460 -0.006 0.000 0.333 161 C C 0.016 174.578 174.990 -0.713 0.000 1.291 161 C CA -0.071 58.604 59.018 -0.572 0.000 1.273 161 C CB 1.115 28.753 27.740 -0.169 0.000 1.580 161 C HN 0.859 nan 8.230 nan 0.000 0.481 162 G N 0.306 108.483 108.800 -1.039 0.000 2.321 162 G HA2 0.498 4.455 3.960 -0.006 0.000 0.296 162 G HA3 0.498 4.455 3.960 -0.006 0.000 0.296 162 G C -2.340 172.481 174.900 -0.131 0.000 1.287 162 G CA -0.498 44.365 45.100 -0.395 0.000 0.846 162 G HN 1.100 nan 8.290 nan 0.000 0.508 163 Q N -0.161 119.695 119.800 0.092 0.000 2.257 163 Q HA 0.666 5.002 4.340 -0.006 0.000 0.255 163 Q C -0.375 175.769 176.000 0.240 0.000 0.920 163 Q CA -0.556 55.336 55.803 0.149 0.000 0.927 163 Q CB 1.137 29.919 28.738 0.073 0.000 1.229 163 Q HN 0.467 nan 8.270 nan 0.000 0.433 164 L N 2.628 123.988 121.223 0.229 0.000 2.421 164 L HA 0.323 4.660 4.340 -0.006 0.000 0.263 164 L C 0.368 177.292 176.870 0.090 0.000 1.122 164 L CA -0.789 54.147 54.840 0.161 0.000 0.804 164 L CB 0.974 43.117 42.059 0.140 0.000 1.150 164 L HN 0.675 nan 8.230 nan 0.000 0.457 165 E N 0.000 120.234 120.200 0.056 0.000 2.725 165 E HA 0.000 4.346 4.350 -0.006 0.000 0.291 165 E CA 0.000 56.422 56.400 0.037 0.000 0.976 165 E CB 0.000 29.713 29.700 0.021 0.000 0.812 165 E HN 0.000 nan 8.360 nan 0.000 0.440