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 1h4o_1_E DATA FIRST_RESID 1 DATA SEQUENCE APIKVGDAIP AVEVFEGEPG NKVNLAELFK GKKGVLFGVP GAFTPGCSKT DATA SEQUENCE HLPGFVEQAE ALKAKGVQVV ACLSVNDAFV TGEWGRAHKA EGKVRLLADP DATA SEQUENCE TGAFGKETDL LLDDSLVSIF GNRRLKRFSM VVQDGIVKAL NVEPDGTGLT DATA SEQUENCE CSLAPNIISQ L 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 0.000 177.533 177.584 -0.084 0.000 1.274 1 A CA 0.000 51.999 52.037 -0.063 0.000 0.836 1 A CB 0.000 18.966 19.000 -0.056 0.000 0.831 2 P HA 0.276 nan 4.420 nan 0.000 0.264 2 P C 0.207 177.444 177.300 -0.106 0.000 1.193 2 P CA 0.094 63.137 63.100 -0.095 0.000 0.763 2 P CB 0.383 32.042 31.700 -0.068 0.000 0.810 3 I N 3.076 123.558 120.570 -0.147 0.000 2.892 3 I HA 0.094 4.264 4.170 -0.000 0.000 0.287 3 I C 0.587 176.645 176.117 -0.099 0.000 1.205 3 I CA 0.418 61.633 61.300 -0.142 0.000 1.409 3 I CB 0.230 38.109 38.000 -0.201 0.000 1.367 3 I HN 0.427 nan 8.210 nan 0.000 0.597 4 K N 4.876 125.232 120.400 -0.073 0.000 2.533 4 K HA 0.474 4.794 4.320 -0.000 0.000 0.272 4 K C -1.407 175.171 176.600 -0.037 0.000 0.985 4 K CA -1.008 55.250 56.287 -0.048 0.000 0.876 4 K CB 1.272 33.749 32.500 -0.039 0.000 1.452 4 K HN 0.279 nan 8.250 nan 0.000 0.439 5 V N 1.413 121.313 119.914 -0.023 0.000 2.644 5 V HA 0.143 4.263 4.120 -0.000 0.000 0.305 5 V C 1.427 177.511 176.094 -0.017 0.000 1.053 5 V CA 2.175 64.466 62.300 -0.015 0.000 1.186 5 V CB 0.083 31.902 31.823 -0.006 0.000 0.895 5 V HN 1.136 nan 8.190 nan 0.000 0.490 6 G N 3.718 112.508 108.800 -0.016 0.000 2.254 6 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.225 6 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.225 6 G C -0.036 174.853 174.900 -0.019 0.000 1.003 6 G CA 0.033 45.124 45.100 -0.015 0.000 0.622 6 G HN 0.662 nan 8.290 nan 0.000 0.507 7 D N 1.282 121.666 120.400 -0.027 0.000 2.344 7 D HA 0.606 5.246 4.640 -0.000 0.000 0.244 7 D C 0.788 177.073 176.300 -0.024 0.000 1.134 7 D CA 0.754 54.735 54.000 -0.031 0.000 0.930 7 D CB 1.251 42.022 40.800 -0.049 0.000 1.175 7 D HN 0.716 nan 8.370 nan 0.000 0.437 8 A N 1.572 124.380 122.820 -0.020 0.000 2.354 8 A HA 0.324 4.644 4.320 -0.000 0.000 0.269 8 A C 0.312 177.895 177.584 -0.003 0.000 1.109 8 A CA -0.565 51.468 52.037 -0.006 0.000 0.800 8 A CB 0.204 19.204 19.000 0.001 0.000 1.045 8 A HN 0.663 nan 8.150 nan 0.000 0.489 9 I N 4.140 124.723 120.570 0.023 0.000 2.618 9 I HA 0.191 4.361 4.170 -0.000 0.000 0.284 9 I C -1.632 174.528 176.117 0.073 0.000 1.146 9 I CA -1.744 59.596 61.300 0.067 0.000 1.425 9 I CB 1.089 39.148 38.000 0.099 0.000 1.383 9 I HN 0.497 nan 8.210 nan 0.000 0.562 10 P HA 0.060 nan 4.420 nan 0.000 0.272 10 P C -0.900 176.452 177.300 0.085 0.000 1.223 10 P CA -0.450 62.669 63.100 0.033 0.000 0.784 10 P CB 0.887 32.563 31.700 -0.039 0.000 0.923 11 A N 3.022 125.871 122.820 0.049 0.000 3.074 11 A HA 0.275 4.595 4.320 -0.000 0.000 0.251 11 A C 0.419 178.024 177.584 0.035 0.000 1.695 11 A CA -0.365 51.697 52.037 0.043 0.000 1.343 11 A CB -1.118 17.894 19.000 0.021 0.000 1.078 11 A HN 0.354 nan 8.150 nan 0.000 0.644 12 V N 0.909 120.866 119.914 0.071 0.000 2.583 12 V HA 0.109 4.229 4.120 -0.000 0.000 0.287 12 V C 0.637 176.717 176.094 -0.023 0.000 1.051 12 V CA -0.358 61.977 62.300 0.058 0.000 1.010 12 V CB 1.354 33.276 31.823 0.165 0.000 0.988 12 V HN 0.705 nan 8.190 nan 0.000 0.478 13 E N 2.749 122.901 120.200 -0.080 0.000 2.200 13 E HA 0.513 4.863 4.350 -0.000 0.000 0.283 13 E C -0.632 175.693 176.600 -0.459 0.000 1.015 13 E CA -0.220 56.036 56.400 -0.239 0.000 0.819 13 E CB 1.717 31.299 29.700 -0.195 0.000 1.081 13 E HN 0.626 nan 8.360 nan 0.000 0.397 14 V N 0.609 120.120 119.914 -0.672 0.000 3.145 14 V HA 0.711 4.831 4.120 -0.000 0.000 0.311 14 V C -0.926 174.400 176.094 -1.279 0.000 1.238 14 V CA -0.875 60.949 62.300 -0.793 0.000 1.066 14 V CB 1.307 32.947 31.823 -0.306 0.000 1.144 14 V HN 0.454 nan 8.190 nan 0.000 0.465 15 F N -0.678 119.232 119.950 -0.066 0.000 2.588 15 F HA 0.792 5.319 4.527 -0.000 0.000 0.314 15 F C -0.191 175.556 175.800 -0.089 0.000 1.069 15 F CA -0.525 57.426 58.000 -0.081 0.000 0.931 15 F CB 2.055 40.998 39.000 -0.095 0.000 1.260 15 F HN 0.741 nan 8.300 nan 0.000 0.465 16 E N 0.313 120.556 120.200 0.072 0.000 2.265 16 E HA 0.483 4.833 4.350 -0.000 0.000 0.262 16 E C 0.516 177.117 176.600 0.002 0.000 0.889 16 E CA 0.173 56.576 56.400 0.005 0.000 0.789 16 E CB 1.504 31.180 29.700 -0.040 0.000 1.221 16 E HN 0.845 nan 8.360 nan 0.000 0.414 17 G N 4.317 113.118 108.800 0.002 0.000 2.550 17 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.233 17 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.233 17 G C 0.210 175.085 174.900 -0.041 0.000 1.170 17 G CA 0.676 45.780 45.100 0.007 0.000 0.693 17 G HN 0.539 nan 8.290 nan 0.000 0.512 18 E N -0.249 119.874 120.200 -0.129 0.000 2.392 18 E HA 0.396 4.746 4.350 -0.000 0.000 0.279 18 E C -2.304 174.091 176.600 -0.342 0.000 0.964 18 E CA -1.653 54.541 56.400 -0.344 0.000 0.777 18 E CB 2.593 32.203 29.700 -0.150 0.000 1.249 18 E HN -0.001 nan 8.360 nan 0.000 0.449 19 P HA -0.107 nan 4.420 nan 0.000 0.219 19 P C 1.055 178.193 177.300 -0.270 0.000 1.146 19 P CA 1.065 63.882 63.100 -0.473 0.000 0.808 19 P CB 0.199 31.590 31.700 -0.515 0.000 0.779 20 G N -1.456 107.260 108.800 -0.140 0.000 2.813 20 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.209 20 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.209 20 G C 0.573 175.507 174.900 0.056 0.000 1.150 20 G CA -0.008 45.076 45.100 -0.027 0.000 0.785 20 G HN 0.231 nan 8.290 nan 0.000 0.535 21 N N 1.577 120.319 118.700 0.069 0.000 2.469 21 N HA 0.252 4.992 4.740 -0.000 0.000 0.239 21 N C -0.303 175.287 175.510 0.132 0.000 1.053 21 N CA 0.152 53.245 53.050 0.071 0.000 0.937 21 N CB 1.202 39.704 38.487 0.026 0.000 1.163 21 N HN 0.244 nan 8.380 nan 0.000 0.509 22 K N 0.678 121.132 120.400 0.090 0.000 2.118 22 K HA 0.567 4.887 4.320 -0.000 0.000 0.267 22 K C -0.512 176.011 176.600 -0.129 0.000 0.991 22 K CA -0.609 55.662 56.287 -0.027 0.000 0.916 22 K CB 1.541 34.042 32.500 0.002 0.000 1.041 22 K HN 0.074 nan 8.250 nan 0.000 0.455 23 V N 2.611 122.372 119.914 -0.254 0.000 2.612 23 V HA 0.142 4.262 4.120 -0.000 0.000 0.301 23 V C -0.846 175.112 176.094 -0.226 0.000 1.059 23 V CA -1.126 61.048 62.300 -0.209 0.000 0.886 23 V CB 1.702 33.401 31.823 -0.206 0.000 1.007 23 V HN 0.750 nan 8.190 nan 0.000 0.426 24 N N 4.433 123.040 118.700 -0.154 0.000 2.414 24 N HA 0.329 5.069 4.740 -0.000 0.000 0.256 24 N C 0.880 176.345 175.510 -0.075 0.000 1.029 24 N CA -0.298 52.686 53.050 -0.110 0.000 0.948 24 N CB 1.661 40.106 38.487 -0.070 0.000 1.102 24 N HN 0.709 nan 8.380 nan 0.000 0.496 25 L N 2.839 124.042 121.223 -0.033 0.000 2.127 25 L HA -0.201 4.139 4.340 -0.000 0.000 0.211 25 L C 2.091 179.042 176.870 0.135 0.000 1.089 25 L CA 1.521 56.394 54.840 0.054 0.000 0.757 25 L CB -0.289 41.849 42.059 0.131 0.000 0.899 25 L HN 0.653 nan 8.230 nan 0.000 0.434 26 A N -0.914 121.962 122.820 0.093 0.000 1.929 26 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 26 A C 2.164 179.789 177.584 0.068 0.000 1.176 26 A CA 1.116 53.215 52.037 0.103 0.000 0.628 26 A CB -0.218 18.820 19.000 0.063 0.000 0.816 26 A HN 0.301 nan 8.150 nan 0.000 0.444 27 E N -0.484 119.721 120.200 0.009 0.000 2.107 27 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 27 E C 1.941 178.498 176.600 -0.072 0.000 0.982 27 E CA 0.798 57.183 56.400 -0.025 0.000 0.809 27 E CB -0.387 29.285 29.700 -0.047 0.000 0.756 27 E HN 0.501 nan 8.360 nan 0.000 0.459 28 L N -0.082 121.053 121.223 -0.147 0.000 2.042 28 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 28 L C 1.561 178.159 176.870 -0.454 0.000 1.076 28 L CA 1.643 56.264 54.840 -0.365 0.000 0.749 28 L CB -0.327 41.395 42.059 -0.562 0.000 0.893 28 L HN -0.027 nan 8.230 nan 0.000 0.432 29 F N -0.498 119.438 119.950 -0.023 0.000 2.641 29 F HA 0.260 4.787 4.527 -0.000 0.000 0.302 29 F C 1.063 176.861 175.800 -0.004 0.000 1.098 29 F CA -0.419 57.574 58.000 -0.011 0.000 1.318 29 F CB -0.488 38.511 39.000 -0.003 0.000 1.035 29 F HN -0.062 nan 8.300 nan 0.000 0.551 30 K N 0.382 120.845 120.400 0.104 0.000 2.368 30 K HA 0.351 4.671 4.320 -0.000 0.000 0.282 30 K C 1.274 177.905 176.600 0.051 0.000 1.035 30 K CA 0.765 57.093 56.287 0.069 0.000 0.973 30 K CB 0.389 32.908 32.500 0.033 0.000 0.957 30 K HN 0.361 nan 8.250 nan 0.000 0.474 31 G N 3.264 112.095 108.800 0.050 0.000 2.203 31 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.263 31 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.263 31 G C -0.593 174.332 174.900 0.042 0.000 1.012 31 G CA 0.949 46.071 45.100 0.037 0.000 0.749 31 G HN 0.614 nan 8.290 nan 0.000 0.512 32 K N -1.229 119.212 120.400 0.069 0.000 2.495 32 K HA 0.584 4.904 4.320 -0.000 0.000 0.268 32 K C -0.627 176.038 176.600 0.108 0.000 1.008 32 K CA -1.145 55.188 56.287 0.077 0.000 0.882 32 K CB 1.921 34.468 32.500 0.078 0.000 1.443 32 K HN 0.100 nan 8.250 nan 0.000 0.447 33 K N 0.541 121.000 120.400 0.099 0.000 2.185 33 K HA 0.519 4.839 4.320 -0.000 0.000 0.269 33 K C -0.645 176.047 176.600 0.153 0.000 0.987 33 K CA -0.364 55.983 56.287 0.100 0.000 0.865 33 K CB 1.319 33.858 32.500 0.066 0.000 1.090 33 K HN 0.770 nan 8.250 nan 0.000 0.450 34 G N 1.327 110.236 108.800 0.182 0.000 2.725 34 G HA2 0.572 4.531 3.960 -0.000 0.000 0.288 34 G HA3 0.572 4.531 3.960 -0.000 0.000 0.288 34 G C -1.663 173.304 174.900 0.111 0.000 1.399 34 G CA -0.629 44.645 45.100 0.289 0.000 0.859 34 G HN 0.443 nan 8.290 nan 0.000 0.479 35 V N 0.292 120.318 119.914 0.186 0.000 2.540 35 V HA 0.625 4.745 4.120 -0.000 0.000 0.302 35 V C -0.967 175.160 176.094 0.054 0.000 1.035 35 V CA -0.710 61.628 62.300 0.063 0.000 0.873 35 V CB 1.595 33.489 31.823 0.119 0.000 0.992 35 V HN 0.696 nan 8.190 nan 0.000 0.428 36 L N 6.636 127.813 121.223 -0.078 0.000 2.356 36 L HA 0.806 5.146 4.340 -0.000 0.000 0.277 36 L C -0.918 175.902 176.870 -0.085 0.000 0.996 36 L CA -0.204 54.594 54.840 -0.070 0.000 0.822 36 L CB 1.365 43.348 42.059 -0.126 0.000 1.256 36 L HN 0.597 nan 8.230 nan 0.000 0.413 37 F N 2.362 122.003 119.950 -0.515 0.000 2.563 37 F HA 0.976 5.503 4.527 0.000 0.000 0.316 37 F C 0.039 175.277 175.800 -0.936 0.000 1.076 37 F CA -0.932 56.592 58.000 -0.795 0.000 0.921 37 F CB 1.524 40.018 39.000 -0.844 0.000 1.209 37 F HN 0.618 nan 8.300 nan 0.000 0.462 38 G N 1.353 109.361 108.800 -1.320 0.000 2.452 38 G HA2 0.634 4.594 3.960 -0.000 0.000 0.324 38 G HA3 0.634 4.594 3.960 -0.000 0.000 0.324 38 G C -1.506 173.251 174.900 -0.238 0.000 1.214 38 G CA -0.870 43.744 45.100 -0.810 0.000 0.947 38 G HN 1.341 nan 8.290 nan 0.000 0.478 39 V N 0.434 120.287 119.914 -0.101 0.000 2.735 39 V HA 0.639 4.759 4.120 -0.000 0.000 0.310 39 V C -2.145 173.922 176.094 -0.044 0.000 1.061 39 V CA -2.286 60.044 62.300 0.051 0.000 0.913 39 V CB 2.359 34.257 31.823 0.126 0.000 1.005 39 V HN 0.427 nan 8.190 nan 0.000 0.428 40 P HA 0.148 nan 4.420 nan 0.000 0.216 40 P C 0.661 177.709 177.300 -0.419 0.000 1.150 40 P CA 1.866 64.838 63.100 -0.212 0.000 0.837 40 P CB 0.098 31.704 31.700 -0.156 0.000 0.786 41 G N -1.978 106.611 108.800 -0.352 0.000 2.752 41 G HA2 0.525 4.485 3.960 -0.000 0.000 0.298 41 G HA3 0.525 4.485 3.960 -0.000 0.000 0.298 41 G C -1.270 173.254 174.900 -0.626 0.000 1.434 41 G CA -0.131 44.709 45.100 -0.435 0.000 1.004 41 G HN 0.159 nan 8.290 nan 0.000 0.560 42 A N 1.037 123.347 122.820 -0.850 0.000 2.531 42 A HA 0.563 4.883 4.320 -0.000 0.000 0.236 42 A C 0.844 177.847 177.584 -0.968 0.000 1.062 42 A CA 0.834 51.851 52.037 -1.700 0.000 0.760 42 A CB -0.501 17.919 19.000 -0.967 0.000 0.995 42 A HN 1.731 nan 8.150 nan 0.000 0.501 43 F N -0.807 118.377 119.950 -1.275 0.000 2.871 43 F HA -0.251 4.276 4.527 -0.000 0.000 0.326 43 F C 1.383 177.158 175.800 -0.043 0.000 0.675 43 F CA 1.391 59.235 58.000 -0.259 0.000 1.188 43 F CB -2.490 36.439 39.000 -0.120 0.000 1.567 43 F HN 0.898 nan 8.300 nan 0.000 0.325 44 T N -2.559 112.012 114.554 0.028 0.000 2.899 44 T HA 0.466 4.816 4.350 -0.000 0.000 0.284 44 T C -1.304 173.504 174.700 0.180 0.000 1.004 44 T CA -1.343 60.838 62.100 0.135 0.000 1.043 44 T CB 2.109 71.065 68.868 0.146 0.000 1.013 44 T HN -0.228 nan 8.240 nan 0.000 0.518 45 P HA 0.007 nan 4.420 nan 0.000 0.213 45 P C 1.879 179.277 177.300 0.162 0.000 1.170 45 P CA 1.421 64.621 63.100 0.166 0.000 0.898 45 P CB -0.464 31.312 31.700 0.127 0.000 0.787 46 G N -0.862 108.024 108.800 0.143 0.000 2.418 46 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.217 46 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.217 46 G C 1.564 176.573 174.900 0.182 0.000 1.158 46 G CA 1.022 46.200 45.100 0.130 0.000 0.771 46 G HN 0.246 nan 8.290 nan 0.000 0.545 47 C N 0.789 120.227 119.300 0.231 0.000 2.425 47 C HA 0.018 4.478 4.460 -0.000 0.000 0.277 47 C C 3.348 178.573 174.990 0.392 0.000 1.280 47 C CA 1.267 60.497 59.018 0.354 0.000 1.744 47 C CB -0.785 27.128 27.740 0.289 0.000 1.989 47 C HN 0.391 nan 8.230 nan 0.000 0.491 48 S N 0.159 116.066 115.700 0.345 0.000 2.439 48 S HA -0.037 4.433 4.470 -0.000 0.000 0.224 48 S C 1.793 176.424 174.600 0.053 0.000 1.029 48 S CA 0.803 59.138 58.200 0.225 0.000 0.946 48 S CB -0.104 63.400 63.200 0.507 0.000 0.797 48 S HN 0.662 nan 8.310 nan 0.000 0.504 49 K N 0.230 120.710 120.400 0.134 0.000 2.323 49 K HA 0.192 4.512 4.320 -0.000 0.000 0.197 49 K C 1.236 177.872 176.600 0.061 0.000 1.043 49 K CA 0.879 57.234 56.287 0.113 0.000 0.997 49 K CB 0.265 32.836 32.500 0.118 0.000 0.807 49 K HN 0.181 nan 8.250 nan 0.000 0.497 50 T N -1.468 113.125 114.554 0.066 0.000 3.280 50 T HA 0.016 4.366 4.350 -0.000 0.000 0.256 50 T C 1.357 176.102 174.700 0.075 0.000 0.995 50 T CA -0.080 62.047 62.100 0.046 0.000 1.144 50 T CB -0.112 68.781 68.868 0.041 0.000 1.140 50 T HN 0.236 nan 8.240 nan 0.000 0.423 51 H N 0.603 119.682 119.070 0.014 0.000 2.256 51 H HA -0.019 4.537 4.556 -0.000 0.000 0.299 51 H C 2.324 177.669 175.328 0.029 0.000 1.071 51 H CA 1.386 57.452 56.048 0.030 0.000 1.280 51 H CB -0.037 29.809 29.762 0.140 0.000 1.370 51 H HN 0.053 nan 8.280 nan 0.000 0.490 52 L N 1.288 122.576 121.223 0.108 0.000 1.989 52 L HA -0.069 4.271 4.340 -0.000 0.000 0.211 52 L C -1.020 175.794 176.870 -0.093 0.000 1.071 52 L CA 1.631 56.454 54.840 -0.027 0.000 0.749 52 L CB -1.164 40.636 42.059 -0.432 0.000 0.890 52 L HN 0.216 nan 8.230 nan 0.000 0.431 53 P HA -0.087 nan 4.420 nan 0.000 0.218 53 P C 1.639 178.891 177.300 -0.081 0.000 1.148 53 P CA 1.717 64.759 63.100 -0.096 0.000 0.822 53 P CB -0.432 31.231 31.700 -0.062 0.000 0.784 54 G N -1.185 107.546 108.800 -0.115 0.000 2.418 54 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 54 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 54 G C 1.211 175.923 174.900 -0.312 0.000 1.158 54 G CA 0.388 45.355 45.100 -0.221 0.000 0.771 54 G HN 0.163 nan 8.290 nan 0.000 0.545 55 F N 0.401 120.209 119.950 -0.236 0.000 2.234 55 F HA 0.007 4.534 4.527 0.000 0.000 0.299 55 F C 2.801 178.544 175.800 -0.096 0.000 1.087 55 F CA 0.514 58.381 58.000 -0.221 0.000 1.340 55 F CB -0.304 38.464 39.000 -0.387 0.000 1.031 55 F HN -0.030 nan 8.300 nan 0.000 0.500 56 V N -0.162 119.791 119.914 0.065 0.000 2.270 56 V HA -0.279 3.841 4.120 -0.000 0.000 0.245 56 V C 2.136 178.227 176.094 -0.006 0.000 1.043 56 V CA 2.039 64.355 62.300 0.026 0.000 1.014 56 V CB -0.583 31.235 31.823 -0.008 0.000 0.645 56 V HN 0.258 nan 8.190 nan 0.000 0.447 57 E N -0.324 119.854 120.200 -0.037 0.000 2.118 57 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 57 E C 1.967 178.535 176.600 -0.053 0.000 0.992 57 E CA 0.968 57.340 56.400 -0.046 0.000 0.804 57 E CB -0.066 29.596 29.700 -0.062 0.000 0.741 57 E HN 0.518 nan 8.360 nan 0.000 0.458 58 Q N -0.566 119.185 119.800 -0.080 0.000 2.280 58 Q HA 0.175 4.515 4.340 -0.000 0.000 0.202 58 Q C 1.540 177.525 176.000 -0.024 0.000 0.903 58 Q CA 0.278 56.032 55.803 -0.081 0.000 0.948 58 Q CB 0.696 29.331 28.738 -0.172 0.000 1.058 58 Q HN 0.222 nan 8.270 nan 0.000 0.493 59 A N 1.114 123.937 122.820 0.006 0.000 1.892 59 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 59 A C 1.930 179.527 177.584 0.022 0.000 1.188 59 A CA 1.807 53.864 52.037 0.032 0.000 0.631 59 A CB -0.157 18.859 19.000 0.027 0.000 0.822 59 A HN 0.265 nan 8.150 nan 0.000 0.447 60 E N -0.247 119.956 120.200 0.006 0.000 2.072 60 E HA 0.055 4.405 4.350 -0.000 0.000 0.191 60 E C 2.243 178.845 176.600 0.003 0.000 0.985 60 E CA 1.212 57.614 56.400 0.004 0.000 0.801 60 E CB -0.458 29.240 29.700 -0.003 0.000 0.750 60 E HN 0.583 nan 8.360 nan 0.000 0.452 61 A N 0.454 123.270 122.820 -0.007 0.000 1.972 61 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 61 A C 2.125 179.711 177.584 0.003 0.000 1.169 61 A CA 1.118 53.149 52.037 -0.010 0.000 0.635 61 A CB -0.588 18.395 19.000 -0.030 0.000 0.810 61 A HN 0.192 nan 8.150 nan 0.000 0.446 62 L N -0.997 120.236 121.223 0.018 0.000 2.072 62 L HA -0.129 4.211 4.340 -0.000 0.000 0.205 62 L C 2.516 179.412 176.870 0.043 0.000 1.079 62 L CA 1.464 56.331 54.840 0.045 0.000 0.752 62 L CB -0.356 41.756 42.059 0.089 0.000 0.906 62 L HN 0.281 nan 8.230 nan 0.000 0.436 63 K N 0.189 120.611 120.400 0.036 0.000 2.103 63 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 63 K C 2.145 178.759 176.600 0.023 0.000 1.048 63 K CA 1.335 57.640 56.287 0.030 0.000 0.930 63 K CB -0.269 32.245 32.500 0.022 0.000 0.716 63 K HN 0.288 nan 8.250 nan 0.000 0.444 64 A N 1.211 124.040 122.820 0.016 0.000 2.125 64 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 64 A C 1.467 179.059 177.584 0.014 0.000 1.156 64 A CA 1.288 53.332 52.037 0.011 0.000 0.671 64 A CB -0.014 18.990 19.000 0.005 0.000 0.794 64 A HN 0.055 nan 8.150 nan 0.000 0.459 65 K N -1.194 119.217 120.400 0.020 0.000 2.410 65 K HA 0.215 4.535 4.320 -0.000 0.000 0.200 65 K C 0.993 177.610 176.600 0.028 0.000 1.023 65 K CA 0.622 56.922 56.287 0.022 0.000 1.149 65 K CB 0.066 32.581 32.500 0.025 0.000 0.859 65 K HN 0.689 nan 8.250 nan 0.000 0.514 66 G N 1.041 109.859 108.800 0.029 0.000 2.157 66 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.248 66 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.248 66 G C 0.184 175.110 174.900 0.044 0.000 0.979 66 G CA 0.090 45.209 45.100 0.032 0.000 0.650 66 G HN 0.131 nan 8.290 nan 0.000 0.529 67 V N 1.007 120.952 119.914 0.053 0.000 2.479 67 V HA 0.239 4.359 4.120 -0.000 0.000 0.281 67 V C 1.306 177.439 176.094 0.066 0.000 1.031 67 V CA 1.042 63.386 62.300 0.073 0.000 1.038 67 V CB 1.370 33.248 31.823 0.091 0.000 0.981 67 V HN 0.536 nan 8.190 nan 0.000 0.478 68 Q N 3.473 123.314 119.800 0.069 0.000 2.352 68 Q HA 0.292 4.632 4.340 -0.000 0.000 0.212 68 Q C 0.050 176.071 176.000 0.035 0.000 0.888 68 Q CA 0.206 56.036 55.803 0.044 0.000 0.934 68 Q CB 1.624 30.381 28.738 0.032 0.000 1.093 68 Q HN 0.580 nan 8.270 nan 0.000 0.523 69 V N 0.221 120.177 119.914 0.069 0.000 2.808 69 V HA 0.506 4.626 4.120 -0.000 0.000 0.308 69 V C -1.712 174.460 176.094 0.130 0.000 1.099 69 V CA -0.776 61.542 62.300 0.031 0.000 0.920 69 V CB 2.237 33.996 31.823 -0.106 0.000 1.014 69 V HN -0.186 nan 8.190 nan 0.000 0.425 70 V N 6.073 126.034 119.914 0.078 0.000 2.525 70 V HA 0.932 5.052 4.120 -0.000 0.000 0.299 70 V C 0.133 176.234 176.094 0.011 0.000 1.034 70 V CA 0.103 62.468 62.300 0.109 0.000 0.863 70 V CB 1.446 33.350 31.823 0.135 0.000 0.999 70 V HN 1.276 nan 8.190 nan 0.000 0.423 71 A N 3.320 126.125 122.820 -0.025 0.000 2.386 71 A HA 0.780 5.100 4.320 -0.000 0.000 0.311 71 A C -0.733 176.503 177.584 -0.580 0.000 1.068 71 A CA -0.503 51.407 52.037 -0.212 0.000 0.743 71 A CB 1.752 20.669 19.000 -0.137 0.000 1.258 71 A HN 0.991 nan 8.150 nan 0.000 0.429 72 C N 3.409 122.238 119.300 -0.786 0.000 2.322 72 C HA 0.768 5.228 4.460 -0.000 0.000 0.324 72 C C -0.826 173.792 174.990 -0.621 0.000 1.284 72 C CA -0.545 57.726 59.018 -1.244 0.000 1.606 72 C CB -0.230 26.776 27.740 -1.223 0.000 2.251 72 C HN 0.893 nan 8.230 nan 0.000 0.502 73 L N 6.386 127.269 121.223 -0.566 0.000 2.322 73 L HA 0.810 5.150 4.340 -0.000 0.000 0.281 73 L C 0.043 176.782 176.870 -0.218 0.000 1.014 73 L CA 0.703 55.347 54.840 -0.326 0.000 0.815 73 L CB 1.924 43.783 42.059 -0.334 0.000 1.247 73 L HN 0.931 nan 8.230 nan 0.000 0.421 74 S N 2.762 118.384 115.700 -0.129 0.000 2.564 74 S HA 0.631 5.101 4.470 -0.000 0.000 0.274 74 S C -0.923 173.641 174.600 -0.061 0.000 1.124 74 S CA -0.868 57.269 58.200 -0.105 0.000 0.869 74 S CB 1.562 64.669 63.200 -0.155 0.000 1.105 74 S HN 0.297 nan 8.310 nan 0.000 0.472 75 V N 2.900 122.775 119.914 -0.065 0.000 2.276 75 V HA 0.409 4.529 4.120 -0.000 0.000 0.249 75 V C -0.261 175.800 176.094 -0.054 0.000 1.160 75 V CA 0.013 62.293 62.300 -0.033 0.000 1.042 75 V CB -1.419 30.390 31.823 -0.024 0.000 1.224 75 V HN 0.877 nan 8.190 nan 0.000 0.496 76 N N 1.712 120.398 118.700 -0.022 0.000 2.823 76 N HA 0.395 5.135 4.740 -0.000 0.000 0.251 76 N C -1.251 174.275 175.510 0.027 0.000 1.392 76 N CA -0.978 52.068 53.050 -0.007 0.000 0.864 76 N CB 1.845 40.317 38.487 -0.025 0.000 1.481 76 N HN 0.661 nan 8.380 nan 0.000 0.508 77 D N -0.338 120.087 120.400 0.041 0.000 2.344 77 D HA 0.387 5.027 4.640 -0.000 0.000 0.244 77 D C 0.646 176.966 176.300 0.033 0.000 1.134 77 D CA -0.669 53.349 54.000 0.030 0.000 0.930 77 D CB 0.840 41.675 40.800 0.060 0.000 1.175 77 D HN 0.523 nan 8.370 nan 0.000 0.437 78 A N 0.596 123.380 122.820 -0.060 0.000 2.015 78 A HA -0.049 4.271 4.320 -0.000 0.000 0.219 78 A C 1.701 179.259 177.584 -0.042 0.000 1.163 78 A CA 0.602 52.594 52.037 -0.074 0.000 0.646 78 A CB -0.910 17.995 19.000 -0.157 0.000 0.806 78 A HN 0.583 nan 8.150 nan 0.000 0.448 79 F N -0.267 119.716 119.950 0.056 0.000 2.102 79 F HA -0.133 4.394 4.527 -0.000 0.000 0.298 79 F C 2.456 178.331 175.800 0.124 0.000 1.105 79 F CA 1.402 59.443 58.000 0.069 0.000 1.239 79 F CB -0.836 38.188 39.000 0.041 0.000 0.991 79 F HN 0.032 nan 8.300 nan 0.000 0.474 80 V N 0.023 120.127 119.914 0.315 0.000 2.295 80 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 80 V C 2.551 178.857 176.094 0.353 0.000 1.049 80 V CA 2.387 64.888 62.300 0.334 0.000 1.024 80 V CB -1.323 30.645 31.823 0.243 0.000 0.648 80 V HN 0.549 nan 8.190 nan 0.000 0.447 81 T N -1.501 113.188 114.554 0.226 0.000 2.788 81 T HA -0.085 4.265 4.350 -0.000 0.000 0.268 81 T C 1.944 176.782 174.700 0.230 0.000 1.044 81 T CA 1.494 63.731 62.100 0.229 0.000 1.139 81 T CB -0.751 68.200 68.868 0.139 0.000 0.867 81 T HN 0.471 nan 8.240 nan 0.000 0.454 82 G N 1.265 110.176 108.800 0.185 0.000 2.402 82 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.216 82 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.216 82 G C 1.695 176.704 174.900 0.182 0.000 1.162 82 G CA 0.405 45.593 45.100 0.146 0.000 0.777 82 G HN 0.456 nan 8.290 nan 0.000 0.539 83 E N -0.228 120.136 120.200 0.273 0.000 2.106 83 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 83 E C 2.031 178.843 176.600 0.355 0.000 0.984 83 E CA 0.546 57.136 56.400 0.316 0.000 0.806 83 E CB -0.277 29.648 29.700 0.375 0.000 0.750 83 E HN 0.607 nan 8.360 nan 0.000 0.458 84 W N 1.935 123.261 121.300 0.044 0.000 2.335 84 W HA -0.102 4.558 4.660 -0.000 0.000 0.311 84 W C 2.339 178.795 176.519 -0.104 0.000 1.213 84 W CA 2.212 59.323 57.345 -0.389 0.000 1.274 84 W CB -0.836 28.232 29.460 -0.655 0.000 1.148 84 W HN 0.077 nan 8.180 nan 0.000 0.498 85 G N 0.065 108.831 108.800 -0.057 0.000 2.440 85 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.218 85 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.218 85 G C 1.663 176.501 174.900 -0.103 0.000 1.154 85 G CA 1.046 46.044 45.100 -0.169 0.000 0.767 85 G HN 0.277 nan 8.290 nan 0.000 0.552 86 R N 0.312 120.799 120.500 -0.021 0.000 2.115 86 R HA 0.083 4.423 4.340 -0.000 0.000 0.230 86 R C 2.931 179.203 176.300 -0.046 0.000 1.111 86 R CA 0.938 57.032 56.100 -0.010 0.000 0.976 86 R CB -0.256 30.067 30.300 0.039 0.000 0.870 86 R HN 0.348 nan 8.270 nan 0.000 0.445 87 A N 0.187 122.967 122.820 -0.068 0.000 2.067 87 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 87 A C 0.991 178.304 177.584 -0.452 0.000 1.158 87 A CA 1.098 53.021 52.037 -0.189 0.000 0.661 87 A CB -0.188 18.741 19.000 -0.119 0.000 0.801 87 A HN 0.318 nan 8.150 nan 0.000 0.452 88 H N -0.909 118.040 119.070 -0.201 0.000 2.528 88 H HA 0.193 4.749 4.556 -0.000 0.000 0.282 88 H C -0.406 174.833 175.328 -0.149 0.000 1.097 88 H CA 0.022 55.944 56.048 -0.210 0.000 1.121 88 H CB 0.080 29.614 29.762 -0.380 0.000 1.590 88 H HN 0.498 nan 8.280 nan 0.000 0.553 89 K N 0.454 120.825 120.400 -0.048 0.000 3.156 89 K HA -0.195 4.125 4.320 -0.000 0.000 0.266 89 K C 0.904 177.485 176.600 -0.033 0.000 0.966 89 K CA 0.377 56.644 56.287 -0.034 0.000 0.719 89 K CB -1.134 31.352 32.500 -0.024 0.000 1.333 89 K HN 0.388 nan 8.250 nan 0.000 0.468 90 A N 0.618 123.407 122.820 -0.052 0.000 2.169 90 A HA -0.063 4.257 4.320 -0.000 0.000 0.212 90 A C 0.799 178.359 177.584 -0.040 0.000 1.153 90 A CA 0.242 52.244 52.037 -0.058 0.000 0.756 90 A CB 0.011 18.947 19.000 -0.107 0.000 0.813 90 A HN 0.533 nan 8.150 nan 0.000 0.471 91 E N -0.169 120.011 120.200 -0.032 0.000 2.558 91 E HA 0.236 4.586 4.350 -0.000 0.000 0.255 91 E C 1.241 177.829 176.600 -0.020 0.000 0.968 91 E CA 0.686 57.071 56.400 -0.025 0.000 0.939 91 E CB -0.098 29.591 29.700 -0.017 0.000 0.921 91 E HN 0.676 nan 8.360 nan 0.000 0.477 92 G N 4.155 112.942 108.800 -0.022 0.000 2.184 92 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.264 92 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.264 92 G C 0.751 175.645 174.900 -0.010 0.000 0.975 92 G CA 0.805 45.895 45.100 -0.017 0.000 0.642 92 G HN 0.626 nan 8.290 nan 0.000 0.536 93 K N -1.560 118.835 120.400 -0.008 0.000 2.424 93 K HA 0.448 4.768 4.320 -0.000 0.000 0.200 93 K C 0.175 176.789 176.600 0.025 0.000 1.279 93 K CA 0.802 57.095 56.287 0.010 0.000 0.918 93 K CB 1.364 33.871 32.500 0.011 0.000 1.287 93 K HN 0.231 nan 8.250 nan 0.000 0.502 94 V N 3.055 122.969 119.914 0.001 0.000 2.623 94 V HA 0.313 4.433 4.120 -0.000 0.000 0.304 94 V C -0.790 175.261 176.094 -0.072 0.000 1.054 94 V CA -1.036 61.259 62.300 -0.008 0.000 0.882 94 V CB 1.924 33.764 31.823 0.029 0.000 1.002 94 V HN 0.160 nan 8.190 nan 0.000 0.424 95 R N 4.156 124.595 120.500 -0.102 0.000 2.340 95 R HA 0.429 4.769 4.340 -0.000 0.000 0.300 95 R C -0.993 175.208 176.300 -0.165 0.000 1.069 95 R CA -0.564 55.461 56.100 -0.125 0.000 0.984 95 R CB 1.045 31.258 30.300 -0.146 0.000 1.003 95 R HN 0.393 nan 8.270 nan 0.000 0.459 96 L N 5.767 126.915 121.223 -0.126 0.000 2.257 96 L HA 0.429 4.769 4.340 -0.000 0.000 0.290 96 L C -0.001 176.814 176.870 -0.091 0.000 1.044 96 L CA -0.267 54.506 54.840 -0.112 0.000 0.810 96 L CB 0.871 42.910 42.059 -0.033 0.000 1.193 96 L HN 0.398 nan 8.230 nan 0.000 0.425 97 L N 3.227 124.375 121.223 -0.125 0.000 2.341 97 L HA 0.690 5.030 4.340 -0.000 0.000 0.278 97 L C 0.193 177.025 176.870 -0.064 0.000 1.005 97 L CA -0.620 54.155 54.840 -0.108 0.000 0.818 97 L CB 1.975 43.933 42.059 -0.167 0.000 1.259 97 L HN 0.618 nan 8.230 nan 0.000 0.418 98 A N 1.331 124.154 122.820 0.005 0.000 2.292 98 A HA 0.512 4.832 4.320 -0.000 0.000 0.319 98 A C -0.746 176.908 177.584 0.116 0.000 1.206 98 A CA -0.312 51.760 52.037 0.059 0.000 0.835 98 A CB 0.775 19.833 19.000 0.096 0.000 1.164 98 A HN 0.690 nan 8.150 nan 0.000 0.505 99 D N 3.633 124.082 120.400 0.082 0.000 2.441 99 D HA 0.304 4.944 4.640 -0.000 0.000 0.287 99 D C -1.668 174.697 176.300 0.109 0.000 1.198 99 D CA -1.769 52.299 54.000 0.113 0.000 0.894 99 D CB 1.090 41.935 40.800 0.075 0.000 1.070 99 D HN 0.208 nan 8.370 nan 0.000 0.499 100 P HA -0.125 nan 4.420 nan 0.000 0.218 100 P C 1.103 178.440 177.300 0.061 0.000 1.149 100 P CA 1.192 64.333 63.100 0.068 0.000 0.817 100 P CB -0.021 31.702 31.700 0.037 0.000 0.785 101 T N -5.429 109.174 114.554 0.082 0.000 3.107 101 T HA 0.358 4.708 4.350 -0.000 0.000 0.249 101 T C 1.407 176.148 174.700 0.068 0.000 1.096 101 T CA 0.430 62.571 62.100 0.067 0.000 1.012 101 T CB -1.028 67.882 68.868 0.070 0.000 0.977 101 T HN 0.242 nan 8.240 nan 0.000 0.527 102 G N 0.901 109.749 108.800 0.080 0.000 2.176 102 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.252 102 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.252 102 G C 1.062 176.018 174.900 0.094 0.000 1.024 102 G CA 0.128 45.279 45.100 0.086 0.000 0.755 102 G HN 1.021 nan 8.290 nan 0.000 0.507 103 A N -0.500 122.382 122.820 0.104 0.000 1.902 103 A HA 0.183 4.503 4.320 -0.000 0.000 0.217 103 A C 1.953 179.591 177.584 0.091 0.000 1.181 103 A CA 2.127 54.214 52.037 0.084 0.000 0.623 103 A CB -0.391 18.661 19.000 0.086 0.000 0.818 103 A HN 1.233 nan 8.150 nan 0.000 0.443 104 F N 1.041 120.994 119.950 0.005 0.000 2.075 104 F HA -0.031 4.496 4.527 -0.000 0.000 0.297 104 F C 2.362 178.150 175.800 -0.020 0.000 1.113 104 F CA 1.723 59.720 58.000 -0.005 0.000 1.218 104 F CB -0.731 38.278 39.000 0.016 0.000 0.984 104 F HN 0.208 nan 8.300 nan 0.000 0.472 105 G N 0.046 108.930 108.800 0.139 0.000 2.442 105 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.219 105 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.219 105 G C 1.726 176.580 174.900 -0.076 0.000 1.141 105 G CA 0.920 46.037 45.100 0.029 0.000 0.763 105 G HN 0.349 nan 8.290 nan 0.000 0.554 106 K N 0.063 120.437 120.400 -0.043 0.000 2.057 106 K HA -0.048 4.272 4.320 -0.000 0.000 0.207 106 K C 2.368 178.904 176.600 -0.106 0.000 1.049 106 K CA 1.154 57.409 56.287 -0.052 0.000 0.931 106 K CB -0.037 32.452 32.500 -0.018 0.000 0.714 106 K HN 0.107 nan 8.250 nan 0.000 0.440 107 E N -0.096 120.007 120.200 -0.160 0.000 2.274 107 E HA -0.084 4.266 4.350 -0.000 0.000 0.194 107 E C 1.609 178.050 176.600 -0.265 0.000 0.996 107 E CA 1.317 57.598 56.400 -0.198 0.000 0.840 107 E CB 0.125 29.685 29.700 -0.233 0.000 0.772 107 E HN 0.478 nan 8.360 nan 0.000 0.491 108 T N -3.098 111.244 114.554 -0.354 0.000 3.040 108 T HA 0.121 4.471 4.350 -0.000 0.000 0.266 108 T C 0.319 174.876 174.700 -0.239 0.000 1.005 108 T CA 0.279 62.160 62.100 -0.366 0.000 0.906 108 T CB 0.276 68.769 68.868 -0.625 0.000 1.082 108 T HN -0.111 nan 8.240 nan 0.000 0.531 109 D N 0.378 120.675 120.400 -0.172 0.000 2.800 109 D HA -0.139 4.501 4.640 -0.000 0.000 0.232 109 D C 0.285 176.529 176.300 -0.094 0.000 1.137 109 D CA 0.423 54.360 54.000 -0.105 0.000 0.718 109 D CB -1.716 39.034 40.800 -0.084 0.000 1.084 109 D HN 0.570 nan 8.370 nan 0.000 0.432 110 L N -0.349 120.809 121.223 -0.108 0.000 2.667 110 L HA 0.268 4.608 4.340 -0.000 0.000 0.232 110 L C 0.895 177.791 176.870 0.043 0.000 1.138 110 L CA -0.324 54.481 54.840 -0.057 0.000 0.921 110 L CB 0.105 42.076 42.059 -0.147 0.000 1.180 110 L HN 0.123 nan 8.230 nan 0.000 0.487 111 L N 0.662 121.902 121.223 0.029 0.000 2.371 111 L HA 0.225 4.565 4.340 -0.000 0.000 0.272 111 L C 0.282 177.183 176.870 0.052 0.000 1.124 111 L CA -0.457 54.415 54.840 0.053 0.000 0.816 111 L CB 1.033 43.115 42.059 0.038 0.000 1.129 111 L HN 0.036 nan 8.230 nan 0.000 0.448 112 L N 1.353 122.616 121.223 0.067 0.000 2.473 112 L HA -0.004 4.336 4.340 -0.000 0.000 0.265 112 L C 0.574 177.479 176.870 0.058 0.000 1.243 112 L CA -0.279 54.602 54.840 0.070 0.000 0.822 112 L CB 0.191 42.305 42.059 0.091 0.000 1.101 112 L HN 0.699 nan 8.230 nan 0.000 0.507 113 D N -0.362 120.071 120.400 0.056 0.000 2.315 113 D HA -0.061 4.579 4.640 -0.000 0.000 0.275 113 D C 0.471 176.804 176.300 0.055 0.000 1.218 113 D CA -0.133 53.895 54.000 0.046 0.000 1.040 113 D CB 0.008 40.829 40.800 0.036 0.000 1.123 113 D HN 0.624 nan 8.370 nan 0.000 0.541 114 D N -1.728 118.699 120.400 0.045 0.000 2.349 114 D HA -0.024 4.616 4.640 -0.000 0.000 0.224 114 D C 1.183 177.513 176.300 0.050 0.000 1.029 114 D CA 0.121 54.150 54.000 0.048 0.000 0.879 114 D CB -0.218 40.603 40.800 0.035 0.000 0.906 114 D HN 0.156 nan 8.370 nan 0.000 0.528 115 S N 0.021 115.753 115.700 0.053 0.000 2.399 115 S HA 0.015 4.485 4.470 -0.000 0.000 0.231 115 S C 1.652 176.276 174.600 0.041 0.000 1.022 115 S CA 0.616 58.841 58.200 0.042 0.000 0.983 115 S CB -0.100 63.125 63.200 0.042 0.000 0.803 115 S HN 0.379 nan 8.310 nan 0.000 0.480 116 L N 0.926 122.197 121.223 0.079 0.000 2.769 116 L HA 0.236 4.576 4.340 -0.000 0.000 0.240 116 L C 1.403 178.321 176.870 0.079 0.000 1.163 116 L CA -0.087 54.790 54.840 0.061 0.000 0.962 116 L CB -0.063 42.094 42.059 0.164 0.000 1.258 116 L HN 0.088 nan 8.230 nan 0.000 0.513 117 V N 0.205 120.173 119.914 0.090 0.000 2.392 117 V HA -0.299 3.821 4.120 -0.000 0.000 0.249 117 V C 2.674 178.791 176.094 0.038 0.000 1.059 117 V CA 2.309 64.663 62.300 0.089 0.000 1.051 117 V CB -0.508 31.355 31.823 0.067 0.000 0.658 117 V HN 0.721 nan 8.190 nan 0.000 0.455 118 S N 0.990 116.688 115.700 -0.004 0.000 2.419 118 S HA -0.160 4.310 4.470 -0.000 0.000 0.233 118 S C 1.885 176.444 174.600 -0.069 0.000 1.016 118 S CA 1.787 59.971 58.200 -0.028 0.000 0.974 118 S CB -0.634 62.547 63.200 -0.032 0.000 0.786 118 S HN 0.792 nan 8.310 nan 0.000 0.492 119 I N -4.219 116.259 120.570 -0.153 0.000 3.081 119 I HA 0.372 4.542 4.170 -0.000 0.000 0.274 119 I C 1.606 177.568 176.117 -0.258 0.000 1.178 119 I CA 0.287 61.423 61.300 -0.275 0.000 1.460 119 I CB -0.238 37.482 38.000 -0.466 0.000 1.137 119 I HN 0.060 nan 8.210 nan 0.000 0.443 120 F N 2.067 122.022 119.950 0.008 0.000 2.619 120 F HA 0.460 4.987 4.527 -0.000 0.000 0.293 120 F C 2.138 177.942 175.800 0.007 0.000 1.119 120 F CA 0.502 58.506 58.000 0.007 0.000 1.445 120 F CB -0.037 38.969 39.000 0.010 0.000 1.119 120 F HN 0.313 nan 8.300 nan 0.000 0.573 121 G N 0.503 109.402 108.800 0.164 0.000 2.217 121 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.246 121 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.246 121 G C 0.024 174.982 174.900 0.096 0.000 0.990 121 G CA 0.330 45.492 45.100 0.102 0.000 0.627 121 G HN 0.580 nan 8.290 nan 0.000 0.522 122 N N -1.677 117.100 118.700 0.128 0.000 3.339 122 N HA 0.490 5.230 4.740 -0.000 0.000 0.275 122 N C -0.872 174.701 175.510 0.106 0.000 1.514 122 N CA -1.055 52.050 53.050 0.092 0.000 0.879 122 N CB 0.270 38.796 38.487 0.065 0.000 1.557 122 N HN 0.256 nan 8.380 nan 0.000 0.524 123 R N 0.280 120.824 120.500 0.073 0.000 2.202 123 R HA 0.456 4.796 4.340 -0.000 0.000 0.334 123 R C -0.053 176.267 176.300 0.034 0.000 1.036 123 R CA -0.746 55.395 56.100 0.069 0.000 0.878 123 R CB 0.691 31.025 30.300 0.056 0.000 1.067 123 R HN 0.321 nan 8.270 nan 0.000 0.457 124 R N 2.035 122.536 120.500 0.003 0.000 2.549 124 R HA 0.346 4.686 4.340 -0.000 0.000 0.259 124 R C 0.293 176.593 176.300 0.001 0.000 1.095 124 R CA -0.987 55.065 56.100 -0.080 0.000 1.148 124 R CB 0.426 30.532 30.300 -0.323 0.000 1.181 124 R HN 0.429 nan 8.270 nan 0.000 0.571 125 L N 1.873 123.106 121.223 0.017 0.000 2.426 125 L HA 0.155 4.495 4.340 -0.000 0.000 0.271 125 L C 0.849 177.801 176.870 0.136 0.000 1.169 125 L CA 0.143 55.057 54.840 0.123 0.000 0.836 125 L CB 0.329 42.510 42.059 0.203 0.000 1.112 125 L HN 0.225 nan 8.230 nan 0.000 0.465 126 K N 2.529 123.041 120.400 0.186 0.000 2.380 126 K HA 0.092 4.412 4.320 -0.000 0.000 0.267 126 K C 0.095 176.868 176.600 0.288 0.000 0.990 126 K CA -0.220 56.185 56.287 0.197 0.000 0.946 126 K CB 0.363 32.974 32.500 0.184 0.000 0.937 126 K HN 0.436 nan 8.250 nan 0.000 0.491 127 R N 2.755 123.385 120.500 0.218 0.000 2.347 127 R HA 0.162 4.502 4.340 -0.000 0.000 0.304 127 R C -0.918 175.561 176.300 0.299 0.000 1.072 127 R CA -0.007 56.220 56.100 0.212 0.000 0.980 127 R CB 0.079 30.448 30.300 0.116 0.000 0.986 127 R HN 0.521 nan 8.270 nan 0.000 0.448 128 F N 0.494 120.583 119.950 0.232 0.000 2.711 128 F HA 0.619 5.146 4.527 -0.000 0.000 0.313 128 F C -1.456 174.502 175.800 0.264 0.000 1.141 128 F CA -0.998 57.120 58.000 0.196 0.000 0.941 128 F CB 1.447 40.536 39.000 0.149 0.000 1.349 128 F HN 0.424 nan 8.300 nan 0.000 0.464 129 S N 2.010 117.949 115.700 0.397 0.000 2.564 129 S HA 0.875 5.345 4.470 -0.000 0.000 0.274 129 S C -1.112 173.705 174.600 0.362 0.000 1.124 129 S CA -0.756 57.620 58.200 0.293 0.000 0.869 129 S CB 1.928 65.297 63.200 0.282 0.000 1.105 129 S HN 1.292 nan 8.310 nan 0.000 0.472 130 M N 0.791 120.544 119.600 0.254 0.000 2.470 130 M HA 0.711 5.191 4.480 -0.000 0.000 0.285 130 M C -1.835 174.496 176.300 0.051 0.000 1.213 130 M CA -1.011 54.382 55.300 0.154 0.000 0.901 130 M CB 1.888 34.575 32.600 0.145 0.000 1.718 130 M HN 0.339 nan 8.290 nan 0.000 0.469 131 V N 2.708 122.639 119.914 0.028 0.000 2.439 131 V HA 0.554 4.674 4.120 -0.000 0.000 0.282 131 V C -0.386 175.666 176.094 -0.071 0.000 1.039 131 V CA -0.551 61.745 62.300 -0.008 0.000 0.913 131 V CB 1.537 33.372 31.823 0.020 0.000 0.983 131 V HN 0.702 nan 8.190 nan 0.000 0.460 132 V N 5.223 125.049 119.914 -0.146 0.000 2.444 132 V HA 0.444 4.564 4.120 -0.000 0.000 0.294 132 V C -0.290 175.762 176.094 -0.070 0.000 1.022 132 V CA -0.536 61.650 62.300 -0.190 0.000 0.850 132 V CB 1.627 33.126 31.823 -0.540 0.000 0.992 132 V HN 0.919 nan 8.190 nan 0.000 0.426 133 Q N 2.764 122.550 119.800 -0.022 0.000 2.341 133 Q HA 0.326 4.666 4.340 -0.000 0.000 0.268 133 Q C -0.300 175.720 176.000 0.034 0.000 1.013 133 Q CA -0.475 55.341 55.803 0.021 0.000 0.798 133 Q CB 0.977 29.726 28.738 0.018 0.000 1.253 133 Q HN 0.812 nan 8.270 nan 0.000 0.457 134 D N 3.085 123.524 120.400 0.064 0.000 2.692 134 D HA -0.235 4.405 4.640 -0.000 0.000 0.233 134 D C 0.693 177.030 176.300 0.062 0.000 1.172 134 D CA 2.030 56.069 54.000 0.066 0.000 0.636 134 D CB -1.009 39.817 40.800 0.043 0.000 1.028 134 D HN 1.042 nan 8.370 nan 0.000 0.419 135 G N -1.081 107.767 108.800 0.079 0.000 2.241 135 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.244 135 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.244 135 G C 0.417 175.328 174.900 0.017 0.000 0.998 135 G CA 0.290 45.430 45.100 0.067 0.000 0.621 135 G HN 0.979 nan 8.290 nan 0.000 0.519 136 I N 0.910 121.482 120.570 0.002 0.000 2.498 136 I HA 0.755 4.925 4.170 -0.000 0.000 0.301 136 I C 0.265 176.363 176.117 -0.031 0.000 0.984 136 I CA -1.399 59.894 61.300 -0.012 0.000 1.204 136 I CB 1.505 39.502 38.000 -0.005 0.000 1.362 136 I HN 0.028 nan 8.210 nan 0.000 0.471 137 V N 8.025 127.920 119.914 -0.032 0.000 2.446 137 V HA 0.178 4.298 4.120 -0.000 0.000 0.276 137 V C 1.371 177.453 176.094 -0.019 0.000 1.030 137 V CA -0.162 62.118 62.300 -0.034 0.000 1.033 137 V CB 0.161 31.966 31.823 -0.029 0.000 0.993 137 V HN 0.750 nan 8.190 nan 0.000 0.477 138 K N 3.226 123.618 120.400 -0.014 0.000 2.348 138 K HA 0.441 4.761 4.320 -0.000 0.000 0.194 138 K C 0.417 177.022 176.600 0.007 0.000 1.052 138 K CA 0.616 56.901 56.287 -0.002 0.000 1.004 138 K CB 1.196 33.696 32.500 0.001 0.000 0.873 138 K HN 0.717 nan 8.250 nan 0.000 0.523 139 A N 1.130 123.958 122.820 0.014 0.000 2.547 139 A HA 0.627 4.947 4.320 -0.000 0.000 0.297 139 A C -1.920 175.692 177.584 0.048 0.000 1.056 139 A CA -0.682 51.373 52.037 0.030 0.000 0.688 139 A CB 1.433 20.456 19.000 0.039 0.000 1.282 139 A HN 0.073 nan 8.150 nan 0.000 0.400 140 L N 2.235 123.491 121.223 0.055 0.000 2.476 140 L HA 0.615 4.955 4.340 -0.000 0.000 0.269 140 L C -1.665 175.261 176.870 0.094 0.000 0.965 140 L CA -0.301 54.585 54.840 0.077 0.000 0.845 140 L CB 1.898 43.976 42.059 0.032 0.000 1.259 140 L HN 0.652 nan 8.230 nan 0.000 0.403 141 N N 4.795 123.586 118.700 0.151 0.000 2.483 141 N HA 0.527 5.267 4.740 -0.000 0.000 0.267 141 N C -1.420 174.208 175.510 0.196 0.000 0.998 141 N CA -0.303 52.833 53.050 0.143 0.000 0.918 141 N CB 2.673 41.243 38.487 0.139 0.000 1.215 141 N HN 0.320 nan 8.380 nan 0.000 0.500 142 V N 1.744 121.744 119.914 0.145 0.000 2.448 142 V HA 0.196 4.316 4.120 -0.000 0.000 0.295 142 V C 0.314 176.476 176.094 0.114 0.000 1.025 142 V CA -0.895 61.505 62.300 0.166 0.000 0.859 142 V CB 2.087 33.978 31.823 0.113 0.000 0.988 142 V HN 0.433 nan 8.190 nan 0.000 0.431 143 E N 6.394 126.664 120.200 0.116 0.000 2.465 143 E HA 0.043 4.393 4.350 -0.000 0.000 0.260 143 E C -1.507 175.130 176.600 0.060 0.000 0.980 143 E CA -1.302 55.139 56.400 0.069 0.000 0.927 143 E CB 1.029 30.762 29.700 0.057 0.000 0.934 143 E HN 0.419 nan 8.360 nan 0.000 0.459 144 P HA -0.134 nan 4.420 nan 0.000 0.222 144 P C 0.503 177.825 177.300 0.036 0.000 1.147 144 P CA 1.118 64.240 63.100 0.036 0.000 0.790 144 P CB 0.286 32.002 31.700 0.026 0.000 0.780 145 D N -2.199 118.224 120.400 0.038 0.000 2.402 145 D HA 0.155 4.795 4.640 -0.000 0.000 0.216 145 D C 1.444 177.776 176.300 0.053 0.000 1.128 145 D CA 0.141 54.165 54.000 0.040 0.000 0.833 145 D CB -0.472 40.348 40.800 0.033 0.000 0.971 145 D HN 0.202 nan 8.370 nan 0.000 0.503 146 G N 0.660 109.498 108.800 0.063 0.000 2.377 146 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.250 146 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.250 146 G C 1.187 176.141 174.900 0.091 0.000 1.039 146 G CA 1.314 46.464 45.100 0.083 0.000 0.625 146 G HN 0.768 nan 8.290 nan 0.000 0.526 147 T N -2.087 112.512 114.554 0.075 0.000 3.009 147 T HA 0.552 4.902 4.350 -0.000 0.000 0.267 147 T C 1.557 176.286 174.700 0.048 0.000 0.942 147 T CA 1.105 63.251 62.100 0.077 0.000 0.883 147 T CB 0.500 69.426 68.868 0.097 0.000 1.192 147 T HN 1.481 nan 8.240 nan 0.000 0.524 148 G N 1.481 110.299 108.800 0.029 0.000 2.583 148 G HA2 0.543 4.503 3.960 -0.000 0.000 0.275 148 G HA3 0.543 4.503 3.960 -0.000 0.000 0.275 148 G C -0.555 174.323 174.900 -0.037 0.000 1.342 148 G CA -0.705 44.398 45.100 0.006 0.000 1.030 148 G HN 0.472 nan 8.290 nan 0.000 0.520 149 L N 1.144 122.339 121.223 -0.047 0.000 2.495 149 L HA 0.351 4.691 4.340 -0.000 0.000 0.248 149 L C 0.872 177.694 176.870 -0.079 0.000 1.229 149 L CA -0.269 54.515 54.840 -0.094 0.000 0.942 149 L CB 1.065 43.083 42.059 -0.067 0.000 1.242 149 L HN 0.884 nan 8.230 nan 0.000 0.484 150 T N -4.397 110.110 114.554 -0.079 0.000 3.236 150 T HA -0.046 4.304 4.350 -0.000 0.000 0.146 150 T C 1.579 176.251 174.700 -0.046 0.000 0.898 150 T CA 0.628 62.697 62.100 -0.051 0.000 0.882 150 T CB -0.234 68.619 68.868 -0.025 0.000 1.609 150 T HN 0.383 nan 8.240 nan 0.000 0.316 151 C N 3.154 122.444 119.300 -0.018 0.000 2.437 151 C HA 0.278 4.738 4.460 -0.000 0.000 0.283 151 C C 2.755 177.763 174.990 0.030 0.000 1.424 151 C CA 0.667 59.689 59.018 0.007 0.000 1.782 151 C CB -1.923 25.833 27.740 0.027 0.000 1.833 151 C HN 0.764 nan 8.230 nan 0.000 0.532 152 S N 0.252 115.960 115.700 0.014 0.000 2.575 152 S HA 0.313 4.783 4.470 -0.000 0.000 0.215 152 S C 0.466 175.140 174.600 0.124 0.000 0.966 152 S CA -0.256 57.996 58.200 0.087 0.000 0.911 152 S CB -0.577 62.660 63.200 0.062 0.000 0.780 152 S HN 0.703 nan 8.310 nan 0.000 0.514 153 L N 1.065 122.262 121.223 -0.044 0.000 2.464 153 L HA 0.376 4.716 4.340 -0.000 0.000 0.264 153 L C 1.966 178.670 176.870 -0.276 0.000 1.199 153 L CA -0.178 54.592 54.840 -0.117 0.000 0.818 153 L CB 0.086 42.047 42.059 -0.164 0.000 1.102 153 L HN 0.248 nan 8.230 nan 0.000 0.473 154 A N 3.103 125.446 122.820 -0.795 0.000 1.892 154 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 154 A C -0.300 177.024 177.584 -0.434 0.000 1.188 154 A CA 1.786 53.171 52.037 -1.086 0.000 0.631 154 A CB -1.685 16.459 19.000 -1.427 0.000 0.822 154 A HN 0.729 nan 8.150 nan 0.000 0.447 155 P HA -0.145 nan 4.420 nan 0.000 0.216 155 P C 1.263 178.500 177.300 -0.105 0.000 1.150 155 P CA 1.496 64.496 63.100 -0.166 0.000 0.837 155 P CB -0.125 31.495 31.700 -0.135 0.000 0.786 156 N N -0.644 118.003 118.700 -0.088 0.000 2.244 156 N HA -0.109 4.631 4.740 -0.000 0.000 0.183 156 N C 1.576 177.082 175.510 -0.007 0.000 1.016 156 N CA 0.861 53.890 53.050 -0.035 0.000 0.866 156 N CB -0.810 37.668 38.487 -0.015 0.000 0.980 156 N HN 0.042 nan 8.380 nan 0.000 0.430 157 I N -0.272 120.299 120.570 0.001 0.000 2.439 157 I HA -0.114 4.056 4.170 -0.000 0.000 0.251 157 I C 1.631 177.766 176.117 0.029 0.000 1.139 157 I CA 0.527 61.860 61.300 0.055 0.000 1.438 157 I CB 0.043 38.132 38.000 0.148 0.000 1.085 157 I HN 0.140 nan 8.210 nan 0.000 0.427 158 I N 0.373 120.937 120.570 -0.010 0.000 2.208 158 I HA -0.328 3.842 4.170 -0.000 0.000 0.245 158 I C 2.584 178.699 176.117 -0.004 0.000 1.097 158 I CA 1.749 63.043 61.300 -0.011 0.000 1.363 158 I CB -0.317 37.658 38.000 -0.042 0.000 1.051 158 I HN 0.304 nan 8.210 nan 0.000 0.413 159 S N -0.062 115.631 115.700 -0.010 0.000 2.469 159 S HA -0.194 4.276 4.470 -0.000 0.000 0.238 159 S C 1.662 176.265 174.600 0.005 0.000 0.998 159 S CA 0.829 59.026 58.200 -0.005 0.000 0.957 159 S CB -0.393 62.801 63.200 -0.010 0.000 0.764 159 S HN 0.572 nan 8.310 nan 0.000 0.514 160 Q N 0.104 119.912 119.800 0.014 0.000 2.282 160 Q HA 0.428 4.768 4.340 -0.000 0.000 0.206 160 Q C 0.120 176.134 176.000 0.024 0.000 0.878 160 Q CA -0.184 55.632 55.803 0.021 0.000 0.944 160 Q CB 0.213 28.969 28.738 0.030 0.000 1.100 160 Q HN 0.497 nan 8.270 nan 0.000 0.509 161 L N 0.000 121.237 121.223 0.024 0.000 2.949 161 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 161 L CA 0.000 54.856 54.840 0.026 0.000 0.813 161 L CB 0.000 42.079 42.059 0.033 0.000 0.961 161 L HN 0.000 nan 8.230 nan 0.000 0.502