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 1hiy_1_A DATA FIRST_RESID 6 DATA SEQUENCE VNKERTFLAV KPDGVARGLV GEIIARYEKK GFVLVGLKQL VPTKDLAESH DATA SEQUENCE YAEHKERPFF GGLVSFITSG PVVAMVFEGK GVVASARLMI GVTNPLASAP DATA SEQUENCE GSIRGDFGVD VGRNIIHGSD SVESANREIA LWFKPEELLT EVKPNPNLYE 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.034 176.094 -0.099 0.000 1.182 6 V CA 0.000 62.258 62.300 -0.069 0.000 1.235 6 V CB 0.000 31.795 31.823 -0.047 0.000 1.184 7 N N 3.559 122.158 118.700 -0.169 0.000 2.375 7 N HA 0.158 4.897 4.740 -0.000 0.000 0.220 7 N C 0.790 176.238 175.510 -0.103 0.000 1.170 7 N CA 0.115 53.022 53.050 -0.239 0.000 0.833 7 N CB 0.236 38.386 38.487 -0.561 0.000 1.069 7 N HN 0.547 nan 8.380 nan 0.000 0.479 8 K N 0.482 120.844 120.400 -0.063 0.000 2.358 8 K HA 0.076 4.395 4.320 -0.000 0.000 0.200 8 K C -0.093 176.492 176.600 -0.025 0.000 1.030 8 K CA -0.068 56.200 56.287 -0.032 0.000 1.097 8 K CB 0.545 33.028 32.500 -0.029 0.000 0.862 8 K HN 0.243 nan 8.250 nan 0.000 0.534 9 E N 1.688 121.870 120.200 -0.031 0.000 2.558 9 E HA -0.073 4.277 4.350 -0.000 0.000 0.255 9 E C -0.685 175.886 176.600 -0.048 0.000 0.968 9 E CA 0.498 56.877 56.400 -0.036 0.000 0.939 9 E CB 0.516 30.190 29.700 -0.044 0.000 0.921 9 E HN 0.112 nan 8.360 nan 0.000 0.477 10 R N 2.302 122.781 120.500 -0.036 0.000 2.873 10 R HA 0.535 4.874 4.340 -0.000 0.000 0.264 10 R C -0.453 175.831 176.300 -0.025 0.000 1.026 10 R CA -0.772 55.307 56.100 -0.034 0.000 1.002 10 R CB 2.201 32.493 30.300 -0.014 0.000 1.174 10 R HN 0.473 nan 8.270 nan 0.000 0.488 11 T N -0.023 114.522 114.554 -0.016 0.000 2.816 11 T HA 0.525 4.875 4.350 -0.000 0.000 0.299 11 T C -1.956 172.807 174.700 0.105 0.000 1.230 11 T CA -0.593 61.519 62.100 0.020 0.000 1.007 11 T CB 1.187 70.004 68.868 -0.084 0.000 1.289 11 T HN 0.368 nan 8.240 nan 0.000 0.508 12 F N 3.086 123.037 119.950 0.001 0.000 2.467 12 F HA 0.782 5.309 4.527 -0.000 0.000 0.336 12 F C -1.702 174.096 175.800 -0.003 0.000 1.123 12 F CA -0.861 57.153 58.000 0.023 0.000 0.964 12 F CB 0.854 39.899 39.000 0.074 0.000 1.136 12 F HN 0.446 nan 8.300 nan 0.000 0.447 13 L N 5.828 126.504 121.223 -0.912 0.000 2.354 13 L HA 0.919 5.259 4.340 -0.000 0.000 0.269 13 L C -0.800 175.442 176.870 -1.045 0.000 1.005 13 L CA -1.143 53.268 54.840 -0.715 0.000 0.819 13 L CB 2.025 43.854 42.059 -0.384 0.000 1.311 13 L HN 0.768 nan 8.230 nan 0.000 0.423 14 A N 2.155 124.640 122.820 -0.558 0.000 2.402 14 A HA 0.678 4.998 4.320 -0.000 0.000 0.291 14 A C -1.021 176.493 177.584 -0.116 0.000 1.051 14 A CA -0.467 51.312 52.037 -0.429 0.000 0.716 14 A CB 1.504 20.226 19.000 -0.464 0.000 1.223 14 A HN 0.344 nan 8.150 nan 0.000 0.425 15 V N 3.537 123.405 119.914 -0.077 0.000 2.408 15 V HA 0.185 4.305 4.120 -0.000 0.000 0.267 15 V C 0.518 176.631 176.094 0.032 0.000 1.047 15 V CA -0.155 62.149 62.300 0.007 0.000 0.937 15 V CB 0.583 32.408 31.823 0.004 0.000 0.999 15 V HN 0.920 nan 8.190 nan 0.000 0.472 16 K N 5.793 126.257 120.400 0.107 0.000 2.118 16 K HA 0.275 4.595 4.320 -0.000 0.000 0.240 16 K C -1.644 175.013 176.600 0.094 0.000 1.035 16 K CA -1.350 55.025 56.287 0.147 0.000 0.899 16 K CB 0.116 32.818 32.500 0.337 0.000 1.085 16 K HN 0.265 nan 8.250 nan 0.000 0.498 17 P HA -0.212 nan 4.420 nan 0.000 0.225 17 P C -0.107 177.221 177.300 0.048 0.000 1.141 17 P CA 1.288 64.312 63.100 -0.127 0.000 0.774 17 P CB 0.064 31.472 31.700 -0.486 0.000 0.760 18 D N -2.524 118.033 120.400 0.262 0.000 2.379 18 D HA 0.020 4.660 4.640 -0.000 0.000 0.218 18 D C 2.028 178.400 176.300 0.121 0.000 1.006 18 D CA 0.826 54.984 54.000 0.265 0.000 0.893 18 D CB -1.155 39.866 40.800 0.369 0.000 1.019 18 D HN 0.103 nan 8.370 nan 0.000 0.503 19 G N 1.061 109.919 108.800 0.096 0.000 2.484 19 G HA2 -0.048 3.911 3.960 -0.000 0.000 0.218 19 G HA3 -0.048 3.911 3.960 -0.000 0.000 0.218 19 G C 1.749 176.644 174.900 -0.009 0.000 1.130 19 G CA 0.592 45.704 45.100 0.020 0.000 0.784 19 G HN 0.229 nan 8.290 nan 0.000 0.543 20 V N 1.329 121.252 119.914 0.014 0.000 2.273 20 V HA -0.007 4.113 4.120 -0.000 0.000 0.242 20 V C 3.221 179.312 176.094 -0.005 0.000 1.035 20 V CA 1.899 64.197 62.300 -0.004 0.000 1.013 20 V CB -0.661 31.159 31.823 -0.005 0.000 0.652 20 V HN 0.395 nan 8.190 nan 0.000 0.452 21 A N -0.406 122.420 122.820 0.010 0.000 2.121 21 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 21 A C 2.198 179.786 177.584 0.007 0.000 1.154 21 A CA 1.152 53.195 52.037 0.010 0.000 0.679 21 A CB -0.460 18.555 19.000 0.024 0.000 0.795 21 A HN 0.516 nan 8.150 nan 0.000 0.458 22 R N -1.223 119.278 120.500 0.002 0.000 2.310 22 R HA 0.198 4.538 4.340 -0.000 0.000 0.202 22 R C 0.988 177.258 176.300 -0.051 0.000 0.933 22 R CA 0.475 56.567 56.100 -0.014 0.000 1.054 22 R CB -0.033 30.261 30.300 -0.009 0.000 0.985 22 R HN 0.618 nan 8.270 nan 0.000 0.489 23 G N 1.249 110.017 108.800 -0.054 0.000 2.212 23 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.255 23 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.255 23 G C 0.320 175.147 174.900 -0.123 0.000 1.062 23 G CA -0.166 44.893 45.100 -0.068 0.000 0.815 23 G HN 0.305 nan 8.290 nan 0.000 0.497 24 L N -0.523 120.611 121.223 -0.148 0.000 2.693 24 L HA 0.130 4.470 4.340 -0.000 0.000 0.235 24 L C 2.586 179.377 176.870 -0.133 0.000 1.127 24 L CA 0.117 54.820 54.840 -0.228 0.000 0.914 24 L CB 0.165 42.022 42.059 -0.337 0.000 1.193 24 L HN 0.200 nan 8.230 nan 0.000 0.502 25 V N 0.876 120.748 119.914 -0.069 0.000 2.282 25 V HA -0.272 3.847 4.120 -0.000 0.000 0.249 25 V C 2.595 178.687 176.094 -0.004 0.000 1.057 25 V CA 2.405 64.691 62.300 -0.023 0.000 1.032 25 V CB -1.253 30.564 31.823 -0.009 0.000 0.645 25 V HN 0.588 nan 8.190 nan 0.000 0.447 26 G N -0.431 108.359 108.800 -0.018 0.000 2.394 26 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.214 26 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.214 26 G C 1.467 176.364 174.900 -0.005 0.000 1.176 26 G CA 0.948 46.049 45.100 0.001 0.000 0.786 26 G HN 0.546 nan 8.290 nan 0.000 0.533 27 E N 0.979 121.150 120.200 -0.048 0.000 2.049 27 E HA -0.166 4.183 4.350 -0.000 0.000 0.198 27 E C 2.377 178.955 176.600 -0.037 0.000 1.007 27 E CA 1.293 57.659 56.400 -0.056 0.000 0.809 27 E CB -0.525 29.085 29.700 -0.150 0.000 0.749 27 E HN 0.493 nan 8.360 nan 0.000 0.450 28 I N 0.347 120.891 120.570 -0.043 0.000 2.127 28 I HA -0.286 3.884 4.170 -0.000 0.000 0.241 28 I C 2.482 178.645 176.117 0.077 0.000 1.075 28 I CA 1.333 62.635 61.300 0.002 0.000 1.334 28 I CB -0.361 37.666 38.000 0.045 0.000 1.040 28 I HN 0.199 nan 8.210 nan 0.000 0.405 29 I N 0.842 121.505 120.570 0.155 0.000 2.127 29 I HA -0.341 3.828 4.170 -0.000 0.000 0.241 29 I C 2.902 179.141 176.117 0.204 0.000 1.075 29 I CA 1.456 62.934 61.300 0.296 0.000 1.334 29 I CB -0.759 37.386 38.000 0.242 0.000 1.040 29 I HN 0.235 nan 8.210 nan 0.000 0.405 30 A N 1.187 124.061 122.820 0.090 0.000 1.915 30 A HA -0.289 4.030 4.320 -0.000 0.000 0.220 30 A C 2.395 179.964 177.584 -0.025 0.000 1.198 30 A CA 2.125 54.185 52.037 0.038 0.000 0.647 30 A CB -0.806 18.200 19.000 0.009 0.000 0.825 30 A HN 0.394 nan 8.150 nan 0.000 0.456 31 R N -2.243 118.186 120.500 -0.118 0.000 2.096 31 R HA -0.150 4.189 4.340 -0.000 0.000 0.235 31 R C 1.975 178.063 176.300 -0.354 0.000 1.127 31 R CA 1.739 57.680 56.100 -0.266 0.000 0.968 31 R CB -0.431 29.628 30.300 -0.403 0.000 0.861 31 R HN 0.709 nan 8.270 nan 0.000 0.440 32 Y N 0.775 120.987 120.300 -0.148 0.000 2.337 32 Y HA -0.052 4.497 4.550 -0.000 0.000 0.293 32 Y C 2.126 177.963 175.900 -0.104 0.000 1.123 32 Y CA 0.746 58.680 58.100 -0.276 0.000 1.201 32 Y CB -0.129 37.735 38.460 -0.994 0.000 1.011 32 Y HN 0.072 nan 8.280 nan 0.000 0.545 33 E N 0.322 120.621 120.200 0.165 0.000 2.110 33 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 33 E C 1.944 178.548 176.600 0.006 0.000 0.988 33 E CA 1.233 57.723 56.400 0.150 0.000 0.804 33 E CB -0.049 29.736 29.700 0.141 0.000 0.745 33 E HN 0.465 nan 8.360 nan 0.000 0.458 34 K N 0.641 121.014 120.400 -0.045 0.000 2.103 34 K HA -0.136 4.184 4.320 -0.000 0.000 0.204 34 K C 2.133 178.638 176.600 -0.159 0.000 1.052 34 K CA 0.918 57.151 56.287 -0.091 0.000 0.945 34 K CB -0.076 32.372 32.500 -0.086 0.000 0.722 34 K HN -0.128 nan 8.250 nan 0.000 0.443 35 K N 0.223 120.492 120.400 -0.218 0.000 2.097 35 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 35 K C 1.077 177.372 176.600 -0.508 0.000 1.049 35 K CA 1.894 57.975 56.287 -0.342 0.000 0.933 35 K CB -0.028 32.247 32.500 -0.374 0.000 0.717 35 K HN 0.342 nan 8.250 nan 0.000 0.442 36 G N -1.993 106.504 108.800 -0.506 0.000 2.321 36 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.174 36 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.174 36 G C -0.441 174.245 174.900 -0.357 0.000 1.008 36 G CA -0.382 44.447 45.100 -0.450 0.000 0.739 36 G HN 0.078 nan 8.290 nan 0.000 0.502 37 F N 0.777 120.803 119.950 0.127 0.000 2.379 37 F HA 0.722 5.249 4.527 -0.000 0.000 0.332 37 F C 0.841 176.844 175.800 0.337 0.000 1.096 37 F CA -1.409 56.733 58.000 0.236 0.000 1.105 37 F CB 1.557 40.696 39.000 0.233 0.000 1.189 37 F HN -0.068 nan 8.300 nan 0.000 0.515 38 V N 3.374 123.580 119.914 0.486 0.000 2.743 38 V HA 0.287 4.406 4.120 -0.000 0.000 0.301 38 V C -0.516 175.609 176.094 0.053 0.000 1.057 38 V CA -0.812 61.634 62.300 0.243 0.000 1.006 38 V CB 1.820 33.733 31.823 0.150 0.000 1.024 38 V HN 0.517 nan 8.190 nan 0.000 0.473 39 L N 5.358 126.466 121.223 -0.190 0.000 2.264 39 L HA 0.410 4.749 4.340 -0.000 0.000 0.287 39 L C 0.601 177.276 176.870 -0.325 0.000 1.039 39 L CA 0.252 54.752 54.840 -0.566 0.000 0.829 39 L CB 1.320 43.077 42.059 -0.504 0.000 1.211 39 L HN 0.562 nan 8.230 nan 0.000 0.427 40 V N 2.019 121.733 119.914 -0.333 0.000 3.621 40 V HA 0.750 4.870 4.120 -0.000 0.000 0.285 40 V C 0.594 176.490 176.094 -0.329 0.000 1.346 40 V CA 0.540 62.691 62.300 -0.249 0.000 1.104 40 V CB -0.521 31.192 31.823 -0.184 0.000 0.913 40 V HN 0.812 nan 8.190 nan 0.000 0.432 41 G N 0.135 108.682 108.800 -0.420 0.000 2.579 41 G HA2 0.618 4.577 3.960 -0.000 0.000 0.292 41 G HA3 0.618 4.577 3.960 -0.000 0.000 0.292 41 G C -2.158 172.559 174.900 -0.306 0.000 1.484 41 G CA -0.184 44.613 45.100 -0.505 0.000 0.813 41 G HN 0.921 nan 8.290 nan 0.000 0.515 42 L N 0.349 121.568 121.223 -0.007 0.000 2.781 42 L HA 0.815 5.155 4.340 -0.000 0.000 0.256 42 L C -1.273 175.714 176.870 0.195 0.000 0.930 42 L CA -0.716 54.185 54.840 0.103 0.000 0.967 42 L CB 1.700 43.737 42.059 -0.037 0.000 1.551 42 L HN 1.174 nan 8.230 nan 0.000 0.445 43 K N 2.745 123.254 120.400 0.182 0.000 2.685 43 K HA 0.506 4.825 4.320 -0.000 0.000 0.290 43 K C -1.929 174.711 176.600 0.066 0.000 1.018 43 K CA -0.961 55.398 56.287 0.119 0.000 0.860 43 K CB 1.483 34.068 32.500 0.141 0.000 1.498 43 K HN 0.661 nan 8.250 nan 0.000 0.390 44 Q N 1.864 121.690 119.800 0.043 0.000 2.309 44 Q HA 0.703 5.043 4.340 -0.000 0.000 0.264 44 Q C -1.318 174.698 176.000 0.026 0.000 1.008 44 Q CA -0.990 54.830 55.803 0.028 0.000 0.853 44 Q CB 1.511 30.259 28.738 0.017 0.000 1.314 44 Q HN 0.672 nan 8.270 nan 0.000 0.448 45 L N -0.910 120.330 121.223 0.029 0.000 2.869 45 L HA 0.626 4.966 4.340 -0.000 0.000 0.265 45 L C -1.616 175.269 176.870 0.024 0.000 1.011 45 L CA -1.135 53.719 54.840 0.023 0.000 0.913 45 L CB 1.471 43.548 42.059 0.031 0.000 1.490 45 L HN 0.261 nan 8.230 nan 0.000 0.410 46 V N 1.467 121.381 119.914 -0.000 0.000 2.311 46 V HA 0.432 4.552 4.120 -0.000 0.000 0.275 46 V C -2.013 174.066 176.094 -0.025 0.000 1.022 46 V CA -1.352 60.940 62.300 -0.013 0.000 0.830 46 V CB 0.864 32.670 31.823 -0.029 0.000 1.012 46 V HN 0.672 nan 8.190 nan 0.000 0.452 47 P HA 0.113 nan 4.420 nan 0.000 0.265 47 P C 0.154 177.391 177.300 -0.106 0.000 1.187 47 P CA 0.211 63.263 63.100 -0.079 0.000 0.766 47 P CB 0.249 31.939 31.700 -0.018 0.000 0.820 48 T N -0.767 113.691 114.554 -0.160 0.000 2.909 48 T HA 0.227 4.577 4.350 -0.000 0.000 0.286 48 T C 1.126 175.762 174.700 -0.108 0.000 1.002 48 T CA -0.916 61.112 62.100 -0.120 0.000 1.074 48 T CB 1.396 70.188 68.868 -0.127 0.000 0.984 48 T HN 0.351 nan 8.240 nan 0.000 0.495 49 K N 1.014 121.376 120.400 -0.062 0.000 2.059 49 K HA -0.262 4.058 4.320 -0.000 0.000 0.212 49 K C 1.237 177.814 176.600 -0.038 0.000 1.050 49 K CA 2.294 58.561 56.287 -0.034 0.000 0.927 49 K CB -0.395 32.097 32.500 -0.013 0.000 0.714 49 K HN 0.653 nan 8.250 nan 0.000 0.447 50 D N 0.568 120.933 120.400 -0.057 0.000 2.123 50 D HA -0.182 4.458 4.640 -0.000 0.000 0.196 50 D C 1.732 177.965 176.300 -0.111 0.000 0.992 50 D CA 0.955 54.917 54.000 -0.063 0.000 0.833 50 D CB -0.100 40.654 40.800 -0.076 0.000 0.954 50 D HN 0.177 nan 8.370 nan 0.000 0.455 51 L N -0.002 121.103 121.223 -0.196 0.000 2.179 51 L HA 0.167 4.507 4.340 -0.000 0.000 0.208 51 L C 1.939 178.636 176.870 -0.289 0.000 1.096 51 L CA 1.092 55.724 54.840 -0.346 0.000 0.779 51 L CB -0.598 41.118 42.059 -0.571 0.000 0.922 51 L HN -0.024 nan 8.230 nan 0.000 0.443 52 A N -0.512 122.210 122.820 -0.163 0.000 1.855 52 A HA -0.197 4.123 4.320 -0.000 0.000 0.215 52 A C 2.134 179.761 177.584 0.073 0.000 1.191 52 A CA 1.728 53.742 52.037 -0.039 0.000 0.613 52 A CB -0.603 18.406 19.000 0.015 0.000 0.829 52 A HN 0.554 nan 8.150 nan 0.000 0.442 53 E N -0.446 119.807 120.200 0.088 0.000 2.118 53 E HA -0.164 4.186 4.350 -0.000 0.000 0.195 53 E C 2.239 179.001 176.600 0.271 0.000 0.992 53 E CA 1.362 57.932 56.400 0.283 0.000 0.804 53 E CB -0.211 29.661 29.700 0.287 0.000 0.741 53 E HN 0.603 nan 8.360 nan 0.000 0.458 54 S N 0.062 115.816 115.700 0.090 0.000 2.414 54 S HA -0.166 4.304 4.470 -0.000 0.000 0.227 54 S C 1.981 176.587 174.600 0.010 0.000 1.022 54 S CA 1.129 59.348 58.200 0.031 0.000 0.958 54 S CB -0.144 63.023 63.200 -0.056 0.000 0.797 54 S HN 0.372 nan 8.310 nan 0.000 0.493 55 H N -0.020 118.982 119.070 -0.114 0.000 2.321 55 H HA 0.001 4.557 4.556 -0.000 0.000 0.300 55 H C 0.504 175.820 175.328 -0.020 0.000 1.087 55 H CA 1.991 57.944 56.048 -0.158 0.000 1.319 55 H CB -0.438 29.143 29.762 -0.301 0.000 1.379 55 H HN 0.476 nan 8.280 nan 0.000 0.501 56 Y N 0.680 120.988 120.300 0.013 0.000 2.676 56 Y HA 0.393 4.943 4.550 -0.000 0.000 0.331 56 Y C 1.932 178.010 175.900 0.296 0.000 1.128 56 Y CA -0.042 58.149 58.100 0.153 0.000 1.360 56 Y CB -0.936 37.678 38.460 0.256 0.000 1.176 56 Y HN 0.417 nan 8.280 nan 0.000 0.518 57 A N 0.851 123.809 122.820 0.229 0.000 1.869 57 A HA -0.310 4.010 4.320 -0.000 0.000 0.218 57 A C 2.112 179.694 177.584 -0.004 0.000 1.203 57 A CA 2.225 54.327 52.037 0.108 0.000 0.638 57 A CB -0.625 18.385 19.000 0.017 0.000 0.831 57 A HN 0.652 nan 8.150 nan 0.000 0.450 58 E N -1.247 118.894 120.200 -0.098 0.000 2.510 58 E HA -0.172 4.178 4.350 -0.000 0.000 0.202 58 E C 0.354 176.743 176.600 -0.352 0.000 1.072 58 E CA 1.039 57.293 56.400 -0.243 0.000 0.883 58 E CB -0.353 29.180 29.700 -0.278 0.000 0.818 58 E HN 0.784 nan 8.360 nan 0.000 0.548 59 H N -0.078 119.050 119.070 0.096 0.000 2.662 59 H HA 0.240 4.796 4.556 -0.000 0.000 0.268 59 H C 0.946 176.145 175.328 -0.214 0.000 1.152 59 H CA -0.476 55.611 56.048 0.065 0.000 1.072 59 H CB 0.561 30.504 29.762 0.302 0.000 1.660 59 H HN 0.041 nan 8.280 nan 0.000 0.584 60 K N 1.078 121.184 120.400 -0.491 0.000 2.160 60 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 60 K C 0.940 177.127 176.600 -0.689 0.000 1.047 60 K CA 1.228 56.855 56.287 -1.101 0.000 0.930 60 K CB 0.331 32.454 32.500 -0.628 0.000 0.720 60 K HN 0.521 nan 8.250 nan 0.000 0.450 61 E N -0.544 119.439 120.200 -0.361 0.000 2.476 61 E HA 0.044 4.394 4.350 -0.000 0.000 0.199 61 E C -0.015 176.461 176.600 -0.206 0.000 1.021 61 E CA -0.190 56.069 56.400 -0.235 0.000 0.907 61 E CB 0.564 30.166 29.700 -0.164 0.000 0.974 61 E HN 0.103 nan 8.360 nan 0.000 0.489 62 R N 1.738 122.073 120.500 -0.274 0.000 2.539 62 R HA 0.069 4.409 4.340 -0.000 0.000 0.275 62 R C -1.429 174.625 176.300 -0.411 0.000 1.077 62 R CA -1.318 54.520 56.100 -0.436 0.000 1.097 62 R CB 0.333 30.129 30.300 -0.839 0.000 1.018 62 R HN -0.041 nan 8.270 nan 0.000 0.483 63 P HA -0.231 nan 4.420 nan 0.000 0.216 63 P C 0.855 178.143 177.300 -0.021 0.000 1.154 63 P CA 1.795 64.831 63.100 -0.107 0.000 0.865 63 P CB -0.086 31.606 31.700 -0.014 0.000 0.789 64 F N -2.576 117.401 119.950 0.046 0.000 2.558 64 F HA 0.157 4.684 4.527 -0.000 0.000 0.298 64 F C 2.182 178.004 175.800 0.037 0.000 1.119 64 F CA -0.514 57.494 58.000 0.013 0.000 1.451 64 F CB -1.912 37.057 39.000 -0.053 0.000 1.091 64 F HN -0.234 nan 8.300 nan 0.000 0.563 65 F N 2.306 122.222 119.950 -0.057 0.000 2.147 65 F HA -0.081 4.446 4.527 -0.000 0.000 0.301 65 F C 2.295 178.142 175.800 0.078 0.000 1.084 65 F CA 1.523 59.543 58.000 0.032 0.000 1.268 65 F CB -0.710 38.269 39.000 -0.035 0.000 1.009 65 F HN 0.096 nan 8.300 nan 0.000 0.486 66 G N -0.407 108.499 108.800 0.178 0.000 2.484 66 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.215 66 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.215 66 G C 1.911 176.837 174.900 0.044 0.000 1.219 66 G CA 0.615 45.776 45.100 0.102 0.000 0.791 66 G HN 0.565 nan 8.290 nan 0.000 0.550 67 G N 0.255 109.104 108.800 0.081 0.000 2.499 67 G HA2 -0.141 3.818 3.960 -0.000 0.000 0.221 67 G HA3 -0.141 3.818 3.960 -0.000 0.000 0.221 67 G C 1.653 176.587 174.900 0.058 0.000 1.109 67 G CA 0.754 45.896 45.100 0.070 0.000 0.749 67 G HN 0.393 nan 8.290 nan 0.000 0.568 68 L N 0.280 121.508 121.223 0.008 0.000 1.960 68 L HA -0.054 4.286 4.340 -0.000 0.000 0.209 68 L C 3.176 180.089 176.870 0.071 0.000 1.090 68 L CA 1.469 56.287 54.840 -0.036 0.000 0.759 68 L CB -0.600 41.294 42.059 -0.275 0.000 0.892 68 L HN 0.214 nan 8.230 nan 0.000 0.436 69 V N -3.292 116.586 119.914 -0.061 0.000 2.439 69 V HA -0.305 3.815 4.120 -0.000 0.000 0.253 69 V C 2.406 178.537 176.094 0.060 0.000 1.074 69 V CA 2.249 64.565 62.300 0.027 0.000 1.076 69 V CB -0.902 30.817 31.823 -0.173 0.000 0.664 69 V HN 0.448 nan 8.190 nan 0.000 0.461 70 S N 0.187 115.920 115.700 0.055 0.000 2.351 70 S HA -0.168 4.302 4.470 -0.000 0.000 0.220 70 S C 1.619 176.288 174.600 0.115 0.000 1.035 70 S CA 2.059 60.304 58.200 0.076 0.000 1.031 70 S CB -0.569 62.684 63.200 0.088 0.000 0.928 70 S HN 0.838 nan 8.310 nan 0.000 0.433 71 F N 1.654 121.623 119.950 0.032 0.000 2.102 71 F HA 0.024 4.551 4.527 -0.000 0.000 0.298 71 F C 1.905 177.753 175.800 0.079 0.000 1.105 71 F CA 1.277 59.305 58.000 0.047 0.000 1.239 71 F CB -0.315 38.709 39.000 0.040 0.000 0.991 71 F HN 0.190 nan 8.300 nan 0.000 0.474 72 I N 0.390 121.070 120.570 0.183 0.000 3.164 72 I HA -0.196 3.973 4.170 -0.000 0.000 0.278 72 I C 0.946 177.052 176.117 -0.018 0.000 1.320 72 I CA 1.720 63.088 61.300 0.114 0.000 1.422 72 I CB -0.382 37.847 38.000 0.382 0.000 1.066 72 I HN 0.460 nan 8.210 nan 0.000 0.503 73 T N -4.416 110.100 114.554 -0.063 0.000 3.275 73 T HA 0.155 4.504 4.350 -0.000 0.000 0.298 73 T C 1.156 175.797 174.700 -0.097 0.000 0.988 73 T CA 0.203 62.265 62.100 -0.064 0.000 0.936 73 T CB -0.267 68.581 68.868 -0.033 0.000 1.159 73 T HN 0.290 nan 8.240 nan 0.000 0.519 74 S N 0.053 115.645 115.700 -0.179 0.000 2.593 74 S HA 0.598 5.067 4.470 -0.000 0.000 0.217 74 S C 1.058 175.560 174.600 -0.164 0.000 0.966 74 S CA 0.072 58.177 58.200 -0.158 0.000 0.914 74 S CB 0.115 63.207 63.200 -0.181 0.000 0.776 74 S HN 0.986 nan 8.310 nan 0.000 0.523 75 G N 1.211 109.904 108.800 -0.178 0.000 2.430 75 G HA2 0.502 4.461 3.960 -0.000 0.000 0.300 75 G HA3 0.502 4.461 3.960 -0.000 0.000 0.300 75 G C -3.527 171.313 174.900 -0.101 0.000 1.330 75 G CA -1.038 43.984 45.100 -0.130 0.000 0.813 75 G HN 0.050 nan 8.290 nan 0.000 0.487 76 P HA 0.464 nan 4.420 nan 0.000 0.272 76 P C -0.789 176.496 177.300 -0.026 0.000 1.223 76 P CA -0.129 62.952 63.100 -0.032 0.000 0.784 76 P CB 1.892 33.578 31.700 -0.023 0.000 0.923 77 V N 2.513 122.431 119.914 0.006 0.000 2.686 77 V HA 0.133 4.253 4.120 -0.000 0.000 0.306 77 V C 0.001 176.095 176.094 -0.001 0.000 1.065 77 V CA -0.787 61.518 62.300 0.009 0.000 0.894 77 V CB 2.567 34.424 31.823 0.057 0.000 1.004 77 V HN 0.223 nan 8.190 nan 0.000 0.424 78 V N 4.984 124.882 119.914 -0.026 0.000 2.304 78 V HA 0.541 4.661 4.120 -0.000 0.000 0.262 78 V C 0.701 176.741 176.094 -0.091 0.000 1.061 78 V CA -0.268 62.015 62.300 -0.028 0.000 0.872 78 V CB 1.012 32.827 31.823 -0.013 0.000 1.077 78 V HN 0.951 nan 8.190 nan 0.000 0.480 79 A N 7.916 130.685 122.820 -0.085 0.000 2.331 79 A HA 0.917 5.237 4.320 -0.000 0.000 0.283 79 A C -0.098 177.500 177.584 0.022 0.000 1.142 79 A CA -0.343 51.581 52.037 -0.188 0.000 0.812 79 A CB 0.580 19.508 19.000 -0.119 0.000 1.074 79 A HN 0.936 nan 8.150 nan 0.000 0.497 80 M N 0.793 120.297 119.600 -0.161 0.000 2.721 80 M HA 0.786 5.266 4.480 -0.000 0.000 0.271 80 M C -1.960 174.237 176.300 -0.171 0.000 1.259 80 M CA -0.824 54.433 55.300 -0.072 0.000 0.835 80 M CB 1.931 34.445 32.600 -0.144 0.000 1.689 80 M HN 0.269 nan 8.290 nan 0.000 0.470 81 V N 1.456 121.206 119.914 -0.273 0.000 2.623 81 V HA 0.606 4.726 4.120 -0.000 0.000 0.304 81 V C -1.577 174.347 176.094 -0.283 0.000 1.054 81 V CA -0.296 61.881 62.300 -0.204 0.000 0.882 81 V CB 1.974 33.627 31.823 -0.283 0.000 1.002 81 V HN 0.760 nan 8.190 nan 0.000 0.424 82 F N 2.298 122.131 119.950 -0.195 0.000 2.522 82 F HA 0.668 5.195 4.527 -0.000 0.000 0.324 82 F C 0.276 175.986 175.800 -0.149 0.000 1.077 82 F CA -0.396 57.512 58.000 -0.154 0.000 0.944 82 F CB 2.032 40.905 39.000 -0.212 0.000 1.175 82 F HN 0.511 nan 8.300 nan 0.000 0.468 83 E N 1.096 121.383 120.200 0.144 0.000 2.312 83 E HA 0.742 5.091 4.350 -0.000 0.000 0.267 83 E C -0.776 175.940 176.600 0.193 0.000 0.894 83 E CA -0.797 55.646 56.400 0.072 0.000 0.773 83 E CB 2.383 32.112 29.700 0.049 0.000 1.241 83 E HN 0.861 nan 8.360 nan 0.000 0.432 84 G N 2.318 111.195 108.800 0.128 0.000 2.353 84 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.308 84 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.308 84 G C -1.428 173.577 174.900 0.176 0.000 1.418 84 G CA -0.750 44.562 45.100 0.354 0.000 0.966 84 G HN 0.556 nan 8.290 nan 0.000 0.638 85 K N 0.139 120.710 120.400 0.286 0.000 2.430 85 K HA 0.416 4.736 4.320 -0.000 0.000 0.280 85 K C 1.408 178.113 176.600 0.176 0.000 1.063 85 K CA 1.349 57.742 56.287 0.175 0.000 1.071 85 K CB -0.261 32.362 32.500 0.206 0.000 0.899 85 K HN 2.357 nan 8.250 nan 0.000 0.473 86 G N 2.766 111.596 108.800 0.050 0.000 2.155 86 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.257 86 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.257 86 G C 0.650 175.499 174.900 -0.084 0.000 0.983 86 G CA 0.279 45.394 45.100 0.025 0.000 0.676 86 G HN 0.640 nan 8.290 nan 0.000 0.528 87 V N 0.143 119.887 119.914 -0.283 0.000 2.370 87 V HA -0.280 3.840 4.120 -0.000 0.000 0.252 87 V C 2.760 178.638 176.094 -0.360 0.000 1.068 87 V CA 3.241 65.139 62.300 -0.669 0.000 1.061 87 V CB -0.314 31.074 31.823 -0.724 0.000 0.656 87 V HN 0.583 nan 8.190 nan 0.000 0.455 88 V N 0.420 120.223 119.914 -0.185 0.000 2.295 88 V HA -0.167 3.953 4.120 -0.000 0.000 0.246 88 V C 2.777 178.832 176.094 -0.065 0.000 1.049 88 V CA 2.201 64.438 62.300 -0.105 0.000 1.024 88 V CB -1.361 30.435 31.823 -0.046 0.000 0.648 88 V HN 0.658 nan 8.190 nan 0.000 0.447 89 A N -1.032 121.767 122.820 -0.035 0.000 1.970 89 A HA -0.122 4.197 4.320 -0.000 0.000 0.216 89 A C 2.492 180.088 177.584 0.021 0.000 1.170 89 A CA 1.653 53.690 52.037 0.001 0.000 0.645 89 A CB -0.561 18.449 19.000 0.017 0.000 0.816 89 A HN 0.423 nan 8.150 nan 0.000 0.447 90 S N -0.227 115.492 115.700 0.032 0.000 2.368 90 S HA -0.043 4.427 4.470 -0.000 0.000 0.225 90 S C 2.207 176.887 174.600 0.132 0.000 1.030 90 S CA 1.453 59.721 58.200 0.114 0.000 0.999 90 S CB -0.411 62.939 63.200 0.250 0.000 0.844 90 S HN 0.759 nan 8.310 nan 0.000 0.459 91 A N 2.344 125.203 122.820 0.065 0.000 1.908 91 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 91 A C 2.243 179.888 177.584 0.101 0.000 1.181 91 A CA 1.235 53.342 52.037 0.117 0.000 0.627 91 A CB -0.567 18.333 19.000 -0.167 0.000 0.818 91 A HN 0.425 nan 8.150 nan 0.000 0.445 92 R N -0.973 119.545 120.500 0.030 0.000 2.070 92 R HA -0.126 4.213 4.340 -0.000 0.000 0.233 92 R C 2.090 178.415 176.300 0.041 0.000 1.137 92 R CA 1.446 57.560 56.100 0.023 0.000 0.945 92 R CB -1.498 28.810 30.300 0.013 0.000 0.845 92 R HN 0.515 nan 8.270 nan 0.000 0.430 93 L N 1.120 122.370 121.223 0.046 0.000 2.051 93 L HA -0.167 4.173 4.340 -0.000 0.000 0.214 93 L C 2.280 179.173 176.870 0.038 0.000 1.076 93 L CA 1.799 56.664 54.840 0.041 0.000 0.758 93 L CB -0.469 41.618 42.059 0.047 0.000 0.890 93 L HN 0.161 nan 8.230 nan 0.000 0.433 94 M N -1.661 117.976 119.600 0.062 0.000 2.254 94 M HA -0.158 4.322 4.480 -0.000 0.000 0.265 94 M C 2.169 178.485 176.300 0.028 0.000 1.066 94 M CA 1.450 56.767 55.300 0.028 0.000 1.123 94 M CB -0.247 32.367 32.600 0.024 0.000 1.388 94 M HN 0.243 nan 8.290 nan 0.000 0.425 95 I N -0.221 120.392 120.570 0.072 0.000 2.315 95 I HA -0.091 4.079 4.170 -0.000 0.000 0.248 95 I C 1.426 177.566 176.117 0.037 0.000 1.117 95 I CA 1.030 62.370 61.300 0.066 0.000 1.404 95 I CB -0.547 37.490 38.000 0.062 0.000 1.071 95 I HN 0.515 nan 8.210 nan 0.000 0.419 96 G N 0.315 109.130 108.800 0.025 0.000 2.384 96 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.200 96 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.200 96 G C -0.470 174.438 174.900 0.013 0.000 1.205 96 G CA -0.270 44.837 45.100 0.012 0.000 1.116 96 G HN 0.339 nan 8.290 nan 0.000 0.547 97 V N -3.186 116.733 119.914 0.007 0.000 3.204 97 V HA 0.848 4.968 4.120 -0.000 0.000 0.316 97 V C 1.622 177.718 176.094 0.003 0.000 1.160 97 V CA 0.844 63.149 62.300 0.008 0.000 1.044 97 V CB 0.830 32.655 31.823 0.003 0.000 1.136 97 V HN 1.342 nan 8.190 nan 0.000 0.455 98 T N 0.712 115.265 114.554 -0.002 0.000 2.699 98 T HA -0.172 4.178 4.350 -0.000 0.000 0.268 98 T C 0.923 175.599 174.700 -0.042 0.000 1.036 98 T CA 2.247 64.334 62.100 -0.022 0.000 1.147 98 T CB -0.539 68.306 68.868 -0.039 0.000 0.862 98 T HN 0.838 nan 8.240 nan 0.000 0.446 99 N N 1.468 120.146 118.700 -0.037 0.000 2.426 99 N HA 0.108 4.847 4.740 -0.000 0.000 0.257 99 N C -2.346 173.146 175.510 -0.029 0.000 1.002 99 N CA -2.004 51.020 53.050 -0.043 0.000 0.942 99 N CB 1.887 40.349 38.487 -0.042 0.000 1.112 99 N HN -0.098 nan 8.380 nan 0.000 0.499 100 P HA -0.178 nan 4.420 nan 0.000 0.217 100 P C 1.136 178.421 177.300 -0.024 0.000 1.151 100 P CA 1.197 64.287 63.100 -0.017 0.000 0.849 100 P CB 0.248 31.941 31.700 -0.012 0.000 0.787 101 L N -2.091 119.115 121.223 -0.027 0.000 2.362 101 L HA -0.071 4.269 4.340 -0.000 0.000 0.219 101 L C 2.000 178.854 176.870 -0.026 0.000 1.134 101 L CA 1.045 55.868 54.840 -0.027 0.000 0.807 101 L CB -0.666 41.377 42.059 -0.026 0.000 0.927 101 L HN -0.021 nan 8.230 nan 0.000 0.447 102 A N -1.645 121.161 122.820 -0.024 0.000 2.390 102 A HA 0.197 4.517 4.320 -0.000 0.000 0.232 102 A C 0.977 178.549 177.584 -0.020 0.000 1.233 102 A CA -0.149 51.876 52.037 -0.020 0.000 0.907 102 A CB 0.167 19.157 19.000 -0.017 0.000 0.967 102 A HN 0.181 nan 8.150 nan 0.000 0.512 103 S N 1.438 117.124 115.700 -0.023 0.000 2.505 103 S HA 0.510 4.980 4.470 -0.000 0.000 0.276 103 S C 0.657 175.237 174.600 -0.034 0.000 1.274 103 S CA -0.082 58.104 58.200 -0.024 0.000 1.053 103 S CB 0.949 64.136 63.200 -0.021 0.000 0.919 103 S HN 0.676 nan 8.310 nan 0.000 0.490 104 A N 5.396 128.197 122.820 -0.031 0.000 2.466 104 A HA 0.394 4.713 4.320 -0.000 0.000 0.238 104 A C -2.417 175.134 177.584 -0.056 0.000 1.074 104 A CA -1.056 50.957 52.037 -0.039 0.000 0.774 104 A CB -0.531 18.450 19.000 -0.031 0.000 1.015 104 A HN 0.476 nan 8.150 nan 0.000 0.498 105 P HA 0.374 nan 4.420 nan 0.000 0.271 105 P C 0.913 178.160 177.300 -0.088 0.000 1.216 105 P CA 1.460 64.506 63.100 -0.091 0.000 0.776 105 P CB 0.951 32.602 31.700 -0.082 0.000 0.881 106 G N 1.204 109.935 108.800 -0.115 0.000 2.218 106 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.216 106 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.216 106 G C 0.210 175.057 174.900 -0.087 0.000 0.994 106 G CA 0.199 45.240 45.100 -0.097 0.000 0.637 106 G HN 0.780 nan 8.290 nan 0.000 0.505 107 S N -0.143 115.509 115.700 -0.081 0.000 2.651 107 S HA 0.766 5.236 4.470 -0.000 0.000 0.291 107 S C 1.523 176.099 174.600 -0.039 0.000 1.141 107 S CA -0.276 57.893 58.200 -0.051 0.000 1.027 107 S CB 1.988 65.169 63.200 -0.030 0.000 1.043 107 S HN 0.280 nan 8.310 nan 0.000 0.530 108 I N 0.980 121.559 120.570 0.015 0.000 2.091 108 I HA -0.244 3.925 4.170 -0.000 0.000 0.239 108 I C 2.966 179.158 176.117 0.126 0.000 1.061 108 I CA 1.578 62.954 61.300 0.125 0.000 1.317 108 I CB -0.400 37.676 38.000 0.126 0.000 1.031 108 I HN 0.705 nan 8.210 nan 0.000 0.401 109 R N 0.578 121.120 120.500 0.071 0.000 2.081 109 R HA -0.111 4.229 4.340 -0.000 0.000 0.235 109 R C 2.452 178.748 176.300 -0.007 0.000 1.131 109 R CA 1.419 57.550 56.100 0.051 0.000 0.960 109 R CB -0.720 29.599 30.300 0.032 0.000 0.856 109 R HN 0.504 nan 8.270 nan 0.000 0.436 110 G N 0.997 109.772 108.800 -0.043 0.000 2.440 110 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.218 110 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.218 110 G C 0.834 175.642 174.900 -0.154 0.000 1.154 110 G CA 1.075 46.126 45.100 -0.081 0.000 0.767 110 G HN 0.240 nan 8.290 nan 0.000 0.552 111 D N -0.192 120.047 120.400 -0.269 0.000 2.213 111 D HA 0.052 4.692 4.640 -0.000 0.000 0.205 111 D C 1.594 177.464 176.300 -0.716 0.000 0.961 111 D CA 0.616 54.277 54.000 -0.564 0.000 0.853 111 D CB -0.077 40.195 40.800 -0.880 0.000 0.967 111 D HN 0.473 nan 8.370 nan 0.000 0.496 112 F N -0.054 119.887 119.950 -0.015 0.000 2.728 112 F HA 0.330 4.857 4.527 -0.000 0.000 0.314 112 F C 1.445 177.240 175.800 -0.008 0.000 1.094 112 F CA -0.497 57.498 58.000 -0.009 0.000 1.217 112 F CB 0.762 39.760 39.000 -0.003 0.000 1.056 112 F HN -0.214 nan 8.300 nan 0.000 0.577 113 G N 0.092 108.954 108.800 0.103 0.000 2.412 113 G HA2 0.467 4.427 3.960 -0.000 0.000 0.318 113 G HA3 0.467 4.427 3.960 -0.000 0.000 0.318 113 G C -0.056 174.856 174.900 0.019 0.000 1.146 113 G CA -0.106 45.033 45.100 0.065 0.000 0.882 113 G HN -0.006 nan 8.290 nan 0.000 0.501 114 V N 0.468 120.387 119.914 0.008 0.000 3.221 114 V HA 0.248 4.368 4.120 -0.000 0.000 0.254 114 V C -0.532 175.546 176.094 -0.027 0.000 1.586 114 V CA 0.699 62.993 62.300 -0.010 0.000 1.074 114 V CB 0.759 32.581 31.823 -0.002 0.000 0.912 114 V HN 0.747 nan 8.190 nan 0.000 0.426 115 D N -1.302 119.075 120.400 -0.039 0.000 2.757 115 D HA 0.370 5.009 4.640 -0.000 0.000 0.249 115 D C 0.992 177.237 176.300 -0.092 0.000 1.168 115 D CA -0.078 53.883 54.000 -0.065 0.000 0.870 115 D CB 2.302 43.059 40.800 -0.071 0.000 1.411 115 D HN -0.115 nan 8.370 nan 0.000 0.525 116 V N 3.614 123.464 119.914 -0.107 0.000 2.370 116 V HA -0.175 3.945 4.120 -0.000 0.000 0.252 116 V C 2.360 178.339 176.094 -0.191 0.000 1.068 116 V CA 2.380 64.594 62.300 -0.142 0.000 1.061 116 V CB -0.809 30.912 31.823 -0.171 0.000 0.656 116 V HN 0.805 nan 8.190 nan 0.000 0.455 117 G N -0.123 108.548 108.800 -0.215 0.000 2.443 117 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.219 117 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.219 117 G C 1.071 175.725 174.900 -0.411 0.000 1.131 117 G CA 0.175 45.096 45.100 -0.299 0.000 0.775 117 G HN 0.424 nan 8.290 nan 0.000 0.547 118 R N 1.038 121.368 120.500 -0.284 0.000 2.868 118 R HA 0.140 4.480 4.340 -0.000 0.000 0.289 118 R C -0.106 176.146 176.300 -0.080 0.000 1.443 118 R CA -0.396 55.564 56.100 -0.233 0.000 1.651 118 R CB 0.070 30.273 30.300 -0.160 0.000 1.242 118 R HN 0.428 nan 8.270 nan 0.000 0.621 119 N N 1.341 120.009 118.700 -0.054 0.000 2.279 119 N HA 0.045 4.784 4.740 -0.000 0.000 0.226 119 N C 0.888 176.436 175.510 0.063 0.000 1.126 119 N CA -0.289 52.763 53.050 0.004 0.000 0.846 119 N CB -0.035 38.442 38.487 -0.016 0.000 1.050 119 N HN 0.453 nan 8.380 nan 0.000 0.502 120 I N -1.426 119.197 120.570 0.088 0.000 4.701 120 I HA -0.375 3.794 4.170 -0.000 0.000 0.046 120 I C 0.359 176.553 176.117 0.127 0.000 0.626 120 I CA 1.816 63.184 61.300 0.113 0.000 0.723 120 I CB -0.878 37.183 38.000 0.102 0.000 0.675 120 I HN 0.337 nan 8.210 nan 0.000 0.157 121 I N -0.270 120.371 120.570 0.119 0.000 2.892 121 I HA 0.540 4.710 4.170 -0.000 0.000 0.306 121 I C -0.537 175.666 176.117 0.143 0.000 1.078 121 I CA -0.700 60.666 61.300 0.112 0.000 1.032 121 I CB 1.996 40.046 38.000 0.083 0.000 1.229 121 I HN 0.331 nan 8.210 nan 0.000 0.435 122 H N 4.185 123.307 119.070 0.087 0.000 2.538 122 H HA 0.765 5.321 4.556 -0.000 0.000 0.353 122 H C -0.997 174.378 175.328 0.079 0.000 1.109 122 H CA -0.405 55.736 56.048 0.156 0.000 1.192 122 H CB 1.948 31.884 29.762 0.289 0.000 1.555 122 H HN 0.689 nan 8.280 nan 0.000 0.518 123 G N 2.544 110.787 108.800 -0.928 0.000 2.687 123 G HA2 0.369 4.329 3.960 -0.000 0.000 0.301 123 G HA3 0.369 4.329 3.960 -0.000 0.000 0.301 123 G C -0.991 173.634 174.900 -0.458 0.000 1.416 123 G CA -0.839 43.926 45.100 -0.559 0.000 1.005 123 G HN 0.706 nan 8.290 nan 0.000 0.509 124 S N 0.578 116.237 115.700 -0.069 0.000 2.573 124 S HA 0.010 4.480 4.470 -0.000 0.000 0.297 124 S C 1.261 175.897 174.600 0.061 0.000 1.280 124 S CA 0.728 59.013 58.200 0.142 0.000 1.061 124 S CB 0.841 64.159 63.200 0.196 0.000 0.812 124 S HN 0.824 nan 8.310 nan 0.000 0.500 125 D N 0.573 121.040 120.400 0.111 0.000 2.347 125 D HA 0.052 4.691 4.640 -0.000 0.000 0.213 125 D C 0.516 176.853 176.300 0.061 0.000 0.985 125 D CA 0.326 54.373 54.000 0.079 0.000 0.879 125 D CB 0.053 40.916 40.800 0.105 0.000 0.919 125 D HN 0.420 nan 8.370 nan 0.000 0.526 126 S N -2.116 113.624 115.700 0.067 0.000 2.587 126 S HA 0.286 4.756 4.470 -0.000 0.000 0.269 126 S C 0.622 175.252 174.600 0.050 0.000 1.154 126 S CA -0.487 57.742 58.200 0.048 0.000 0.824 126 S CB 1.258 64.486 63.200 0.047 0.000 1.118 126 S HN -0.176 nan 8.310 nan 0.000 0.462 127 V N 1.532 121.466 119.914 0.033 0.000 2.278 127 V HA -0.242 3.877 4.120 -0.000 0.000 0.251 127 V C 2.550 178.670 176.094 0.043 0.000 1.062 127 V CA 2.747 65.066 62.300 0.032 0.000 1.038 127 V CB -1.376 30.459 31.823 0.020 0.000 0.646 127 V HN 0.939 nan 8.190 nan 0.000 0.447 128 E N 1.024 121.248 120.200 0.040 0.000 2.058 128 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 128 E C 2.346 178.978 176.600 0.052 0.000 0.997 128 E CA 1.873 58.296 56.400 0.039 0.000 0.801 128 E CB -0.526 29.193 29.700 0.031 0.000 0.746 128 E HN 0.753 nan 8.360 nan 0.000 0.450 129 S N 0.392 116.134 115.700 0.069 0.000 2.461 129 S HA 0.122 4.592 4.470 -0.000 0.000 0.228 129 S C 2.072 176.747 174.600 0.125 0.000 1.005 129 S CA 0.443 58.697 58.200 0.091 0.000 0.942 129 S CB -0.106 63.162 63.200 0.113 0.000 0.776 129 S HN 0.335 nan 8.310 nan 0.000 0.514 130 A N 3.253 126.147 122.820 0.125 0.000 1.851 130 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 130 A C 2.006 179.668 177.584 0.129 0.000 1.195 130 A CA 1.965 54.093 52.037 0.152 0.000 0.622 130 A CB -1.238 17.824 19.000 0.102 0.000 0.831 130 A HN 0.574 nan 8.150 nan 0.000 0.444 131 N N -1.219 117.534 118.700 0.088 0.000 2.149 131 N HA -0.171 4.569 4.740 -0.000 0.000 0.188 131 N C 1.978 177.528 175.510 0.067 0.000 1.019 131 N CA 1.331 54.425 53.050 0.072 0.000 0.857 131 N CB -0.170 38.347 38.487 0.049 0.000 0.997 131 N HN 0.531 nan 8.380 nan 0.000 0.426 132 R N 1.182 121.718 120.500 0.060 0.000 2.115 132 R HA -0.058 4.281 4.340 -0.000 0.000 0.226 132 R C 1.371 177.701 176.300 0.051 0.000 1.100 132 R CA 1.192 57.319 56.100 0.043 0.000 0.980 132 R CB 0.129 30.448 30.300 0.032 0.000 0.875 132 R HN 0.345 nan 8.270 nan 0.000 0.445 133 E N -0.033 120.203 120.200 0.061 0.000 2.158 133 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 133 E C 1.917 178.491 176.600 -0.043 0.000 0.982 133 E CA 0.893 57.287 56.400 -0.010 0.000 0.823 133 E CB 0.099 29.746 29.700 -0.088 0.000 0.766 133 E HN 0.349 nan 8.360 nan 0.000 0.468 134 I N 1.219 121.847 120.570 0.097 0.000 2.094 134 I HA -0.247 3.922 4.170 -0.000 0.000 0.234 134 I C 2.621 178.891 176.117 0.254 0.000 1.063 134 I CA 0.942 62.396 61.300 0.256 0.000 1.328 134 I CB -0.473 37.656 38.000 0.215 0.000 1.058 134 I HN 0.061 nan 8.210 nan 0.000 0.400 135 A N 0.875 123.787 122.820 0.154 0.000 1.915 135 A HA -0.305 4.015 4.320 -0.000 0.000 0.220 135 A C 2.354 179.986 177.584 0.080 0.000 1.198 135 A CA 2.348 54.452 52.037 0.112 0.000 0.647 135 A CB -1.216 17.821 19.000 0.063 0.000 0.825 135 A HN 0.502 nan 8.150 nan 0.000 0.456 136 L N -2.320 118.930 121.223 0.045 0.000 2.046 136 L HA -0.154 4.185 4.340 -0.000 0.000 0.208 136 L C 2.250 179.031 176.870 -0.147 0.000 1.077 136 L CA 2.026 56.826 54.840 -0.067 0.000 0.747 136 L CB -0.245 41.752 42.059 -0.102 0.000 0.896 136 L HN 0.615 nan 8.230 nan 0.000 0.432 137 W N -1.622 119.534 121.300 -0.241 0.000 2.630 137 W HA 0.181 4.841 4.660 -0.000 0.000 0.271 137 W C 0.300 176.551 176.519 -0.448 0.000 1.244 137 W CA -0.359 56.758 57.345 -0.380 0.000 1.353 137 W CB -0.076 29.071 29.460 -0.521 0.000 1.080 137 W HN -0.149 nan 8.180 nan 0.000 0.594 138 F N 1.693 121.757 119.950 0.191 0.000 2.444 138 F HA 0.344 4.870 4.527 -0.000 0.000 0.342 138 F C 0.405 176.245 175.800 0.065 0.000 1.121 138 F CA -1.527 56.547 58.000 0.124 0.000 0.997 138 F CB 0.874 39.950 39.000 0.127 0.000 1.130 138 F HN -0.486 nan 8.300 nan 0.000 0.454 139 K N 5.382 125.923 120.400 0.234 0.000 2.322 139 K HA 0.168 4.488 4.320 -0.000 0.000 0.283 139 K C -1.663 175.026 176.600 0.149 0.000 1.042 139 K CA -1.447 54.922 56.287 0.136 0.000 0.958 139 K CB 0.577 33.130 32.500 0.090 0.000 0.984 139 K HN 0.291 nan 8.250 nan 0.000 0.473 140 P HA -0.313 nan 4.420 nan 0.000 0.218 140 P C 0.643 177.975 177.300 0.052 0.000 1.147 140 P CA 1.673 64.813 63.100 0.068 0.000 0.827 140 P CB 0.191 31.917 31.700 0.044 0.000 0.778 141 E N 0.785 121.021 120.200 0.060 0.000 2.150 141 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 141 E C 1.666 178.297 176.600 0.052 0.000 0.985 141 E CA 0.806 57.234 56.400 0.046 0.000 0.814 141 E CB -0.809 28.918 29.700 0.045 0.000 0.752 141 E HN 0.345 nan 8.360 nan 0.000 0.466 142 E N 0.752 121.010 120.200 0.097 0.000 2.482 142 E HA 0.053 4.402 4.350 -0.000 0.000 0.196 142 E C 0.450 177.042 176.600 -0.012 0.000 1.047 142 E CA 0.149 56.619 56.400 0.116 0.000 0.869 142 E CB 0.074 29.973 29.700 0.331 0.000 0.836 142 E HN 0.346 nan 8.360 nan 0.000 0.520 143 L N 0.982 122.175 121.223 -0.050 0.000 2.358 143 L HA 0.382 4.721 4.340 -0.000 0.000 0.268 143 L C 0.494 177.314 176.870 -0.084 0.000 1.032 143 L CA -0.825 53.933 54.840 -0.137 0.000 0.805 143 L CB 0.847 42.825 42.059 -0.134 0.000 1.253 143 L HN -0.050 nan 8.230 nan 0.000 0.452 144 L N -0.264 120.899 121.223 -0.099 0.000 2.567 144 L HA 0.418 4.758 4.340 -0.000 0.000 0.238 144 L C 0.696 177.539 176.870 -0.044 0.000 1.168 144 L CA -0.011 54.792 54.840 -0.062 0.000 0.817 144 L CB 1.108 43.128 42.059 -0.065 0.000 1.409 144 L HN 0.767 nan 8.230 nan 0.000 0.502 145 T N -2.898 111.640 114.554 -0.028 0.000 3.507 145 T HA 0.000 4.350 4.350 -0.000 0.000 0.280 145 T C 0.058 174.751 174.700 -0.011 0.000 0.976 145 T CA -0.336 61.753 62.100 -0.018 0.000 1.096 145 T CB 0.220 69.082 68.868 -0.011 0.000 1.168 145 T HN 0.470 nan 8.240 nan 0.000 0.463 146 E N 2.009 122.205 120.200 -0.008 0.000 2.217 146 E HA 0.434 4.784 4.350 -0.000 0.000 0.279 146 E C -1.448 175.154 176.600 0.003 0.000 1.068 146 E CA -0.214 56.185 56.400 -0.001 0.000 0.882 146 E CB 0.750 30.450 29.700 0.001 0.000 1.039 146 E HN 0.140 nan 8.360 nan 0.000 0.418 147 V N 5.494 125.415 119.914 0.012 0.000 2.711 147 V HA 0.446 4.566 4.120 -0.000 0.000 0.304 147 V C -1.653 174.469 176.094 0.047 0.000 1.097 147 V CA -0.601 61.715 62.300 0.026 0.000 0.906 147 V CB 1.802 33.639 31.823 0.024 0.000 1.015 147 V HN 0.723 nan 8.190 nan 0.000 0.427 148 K N 8.155 128.593 120.400 0.064 0.000 2.695 148 K HA 0.561 4.880 4.320 -0.000 0.000 0.255 148 K C -2.747 173.914 176.600 0.102 0.000 1.016 148 K CA -0.998 55.343 56.287 0.089 0.000 0.928 148 K CB 2.157 34.696 32.500 0.064 0.000 1.235 148 K HN 0.661 nan 8.250 nan 0.000 0.467 149 P HA 0.085 nan 4.420 nan 0.000 0.279 149 P C -0.689 176.647 177.300 0.059 0.000 1.282 149 P CA -0.642 62.523 63.100 0.108 0.000 0.788 149 P CB 0.422 32.211 31.700 0.149 0.000 1.139 150 N N 0.958 119.659 118.700 0.001 0.000 2.301 150 N HA -0.056 4.684 4.740 -0.000 0.000 0.267 150 N C -1.692 173.803 175.510 -0.025 0.000 1.304 150 N CA -0.807 52.230 53.050 -0.020 0.000 0.851 150 N CB -0.339 38.117 38.487 -0.051 0.000 1.070 150 N HN 0.116 nan 8.380 nan 0.000 0.483 151 P HA 0.014 nan 4.420 nan 0.000 0.261 151 P C -0.091 177.207 177.300 -0.004 0.000 1.297 151 P CA 0.661 63.778 63.100 0.029 0.000 0.757 151 P CB 0.033 31.754 31.700 0.035 0.000 1.149 152 N N -1.568 117.103 118.700 -0.049 0.000 2.205 152 N HA 0.102 4.842 4.740 -0.000 0.000 0.201 152 N C 0.884 176.319 175.510 -0.124 0.000 1.128 152 N CA 0.014 53.026 53.050 -0.063 0.000 0.867 152 N CB 0.318 38.770 38.487 -0.057 0.000 0.996 152 N HN 0.127 nan 8.380 nan 0.000 0.503 153 L N -0.011 121.079 121.223 -0.222 0.000 2.130 153 L HA 0.160 4.500 4.340 -0.000 0.000 0.200 153 L C 0.018 176.625 176.870 -0.439 0.000 1.075 153 L CA 1.240 55.814 54.840 -0.444 0.000 0.768 153 L CB -0.491 41.107 42.059 -0.769 0.000 0.933 153 L HN -0.007 nan 8.230 nan 0.000 0.451 154 Y N -0.460 119.845 120.300 0.009 0.000 2.419 154 Y HA 0.465 5.015 4.550 -0.000 0.000 0.328 154 Y C 0.631 176.539 175.900 0.013 0.000 1.162 154 Y CA -1.491 56.619 58.100 0.018 0.000 1.174 154 Y CB 0.627 39.104 38.460 0.028 0.000 1.228 154 Y HN 0.033 nan 8.280 nan 0.000 0.473 155 E N 0.000 120.317 120.200 0.195 0.000 2.725 155 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 155 E CA 0.000 56.463 56.400 0.105 0.000 0.976 155 E CB 0.000 29.745 29.700 0.076 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440