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 2ql6_1_D DATA FIRST_RESID 2 DATA SEQUENCE KTFIIGISGV TNSGKTTLAK NLQKHLPNCS VISQDDFFKP ESEIETDKNG DATA SEQUENCE FLQYDVLEAL NXEKXXSAIS CWXESARHXX XXXXXXXXXX IPILIIEGFL DATA SEQUENCE LFNYKPLDTI WNRSYFLTIP YEECKRRRST RVYQPPDSPG YFDGHVWPXY DATA SEQUENCE LKYRQEXQDI TWEVVYLDGT KSEEDLFLQV YEDLIQELAK Q 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.659 176.600 0.098 0.000 0.988 2 K CA 0.000 56.323 56.287 0.059 0.000 0.838 2 K CB 0.000 32.507 32.500 0.012 0.000 1.064 3 T N -1.404 113.238 114.554 0.147 0.000 2.893 3 T HA 0.655 5.006 4.350 0.001 0.000 0.291 3 T C -1.081 173.824 174.700 0.341 0.000 1.028 3 T CA -0.614 61.645 62.100 0.265 0.000 0.995 3 T CB 1.786 70.837 68.868 0.305 0.000 1.051 3 T HN 0.069 nan 8.240 nan 0.000 0.470 4 F N 3.320 123.406 119.950 0.227 0.000 2.402 4 F HA 0.594 5.122 4.527 0.001 0.000 0.355 4 F C -0.650 175.241 175.800 0.151 0.000 1.123 4 F CA -1.393 56.706 58.000 0.165 0.000 1.021 4 F CB 0.846 39.931 39.000 0.141 0.000 1.160 4 F HN 0.462 nan 8.300 nan 0.000 0.451 5 I N 7.607 128.106 120.570 -0.119 0.000 2.336 5 I HA 0.352 4.523 4.170 0.001 0.000 0.292 5 I C -0.228 175.887 176.117 -0.003 0.000 0.991 5 I CA -0.565 60.706 61.300 -0.048 0.000 1.227 5 I CB 1.312 39.285 38.000 -0.046 0.000 1.366 5 I HN 0.476 nan 8.210 nan 0.000 0.466 6 I N 4.811 125.469 120.570 0.147 0.000 2.433 6 I HA 0.518 4.688 4.170 0.001 0.000 0.292 6 I C 0.544 176.795 176.117 0.224 0.000 1.001 6 I CA -0.438 60.987 61.300 0.209 0.000 1.119 6 I CB 2.185 40.364 38.000 0.299 0.000 1.289 6 I HN 0.622 nan 8.210 nan 0.000 0.438 7 G N 6.811 115.625 108.800 0.024 0.000 2.379 7 G HA2 0.790 4.750 3.960 0.001 0.000 0.327 7 G HA3 0.790 4.750 3.960 0.001 0.000 0.327 7 G C -0.822 174.088 174.900 0.016 0.000 1.145 7 G CA -0.396 44.524 45.100 -0.300 0.000 0.905 7 G HN 0.506 nan 8.290 nan 0.000 0.466 8 I N 1.766 122.343 120.570 0.011 0.000 2.497 8 I HA 0.347 4.517 4.170 0.001 0.000 0.284 8 I C -0.011 176.068 176.117 -0.064 0.000 1.060 8 I CA -0.382 60.968 61.300 0.082 0.000 1.071 8 I CB 1.935 39.983 38.000 0.080 0.000 1.216 8 I HN 0.506 nan 8.210 nan 0.000 0.442 9 S N 3.654 119.297 115.700 -0.094 0.000 2.841 9 S HA 1.027 5.497 4.470 0.001 0.000 0.318 9 S C -0.419 173.969 174.600 -0.353 0.000 1.127 9 S CA -0.061 58.013 58.200 -0.210 0.000 0.883 9 S CB 2.180 65.117 63.200 -0.437 0.000 1.271 9 S HN 1.000 nan 8.310 nan 0.000 0.567 10 G N -0.273 108.297 108.800 -0.382 0.000 2.347 10 G HA2 0.262 4.223 3.960 0.001 0.000 0.321 10 G HA3 0.262 4.223 3.960 0.001 0.000 0.321 10 G C -0.837 173.988 174.900 -0.126 0.000 1.412 10 G CA -0.210 44.450 45.100 -0.734 0.000 0.990 10 G HN 1.068 nan 8.290 nan 0.000 0.637 11 V N -0.169 119.639 119.914 -0.177 0.000 3.432 11 V HA 0.530 4.651 4.120 0.001 0.000 0.304 11 V C 1.569 177.653 176.094 -0.017 0.000 1.107 11 V CA 1.077 63.263 62.300 -0.190 0.000 1.153 11 V CB 1.416 32.789 31.823 -0.751 0.000 1.072 11 V HN 1.569 nan 8.190 nan 0.000 0.485 12 T N 3.578 118.162 114.554 0.049 0.000 2.928 12 T HA 0.102 4.452 4.350 0.001 0.000 0.305 12 T C 0.654 175.392 174.700 0.062 0.000 1.035 12 T CA 1.035 63.176 62.100 0.069 0.000 1.145 12 T CB -0.785 68.122 68.868 0.066 0.000 0.963 12 T HN 1.070 nan 8.240 nan 0.000 0.545 13 N N 1.679 120.412 118.700 0.054 0.000 2.747 13 N HA -0.201 4.539 4.740 0.001 0.000 0.249 13 N C 0.980 176.495 175.510 0.009 0.000 1.107 13 N CA 1.048 54.117 53.050 0.031 0.000 0.707 13 N CB -1.371 37.134 38.487 0.030 0.000 1.054 13 N HN 0.660 nan 8.380 nan 0.000 0.555 14 S N -1.881 113.817 115.700 -0.002 0.000 2.496 14 S HA 0.354 4.824 4.470 0.001 0.000 0.224 14 S C 1.497 176.091 174.600 -0.011 0.000 0.996 14 S CA 0.523 58.713 58.200 -0.016 0.000 0.927 14 S CB 0.739 63.902 63.200 -0.062 0.000 0.774 14 S HN 1.102 nan 8.310 nan 0.000 0.524 15 G N 1.246 110.041 108.800 -0.008 0.000 2.155 15 G HA2 -0.164 3.797 3.960 0.001 0.000 0.135 15 G HA3 -0.164 3.797 3.960 0.001 0.000 0.135 15 G C 0.498 175.395 174.900 -0.004 0.000 1.023 15 G CA 0.101 45.197 45.100 -0.005 0.000 0.688 15 G HN 0.436 nan 8.290 nan 0.000 0.499 16 K N -0.409 119.989 120.400 -0.003 0.000 2.031 16 K HA -0.004 4.316 4.320 0.001 0.000 0.205 16 K C 2.554 179.162 176.600 0.012 0.000 1.049 16 K CA 1.666 57.955 56.287 0.003 0.000 0.939 16 K CB -0.257 32.248 32.500 0.007 0.000 0.717 16 K HN 0.257 nan 8.250 nan 0.000 0.438 17 T N 1.121 115.683 114.554 0.014 0.000 2.720 17 T HA -0.141 4.209 4.350 0.001 0.000 0.268 17 T C 1.922 176.619 174.700 -0.004 0.000 1.037 17 T CA 1.914 64.020 62.100 0.010 0.000 1.144 17 T CB -0.398 68.473 68.868 0.005 0.000 0.864 17 T HN 0.291 nan 8.240 nan 0.000 0.444 18 T N 2.211 116.758 114.554 -0.011 0.000 2.746 18 T HA -0.020 4.330 4.350 0.001 0.000 0.267 18 T C 1.857 176.545 174.700 -0.019 0.000 1.039 18 T CA 0.744 62.830 62.100 -0.023 0.000 1.142 18 T CB -0.410 68.444 68.868 -0.023 0.000 0.866 18 T HN 0.114 nan 8.240 nan 0.000 0.444 19 L N 1.587 122.811 121.223 0.003 0.000 2.056 19 L HA 0.182 4.522 4.340 0.001 0.000 0.207 19 L C 2.612 179.504 176.870 0.038 0.000 1.078 19 L CA 1.734 56.591 54.840 0.028 0.000 0.749 19 L CB -1.287 40.783 42.059 0.020 0.000 0.901 19 L HN 0.216 nan 8.230 nan 0.000 0.433 20 A N -0.376 122.460 122.820 0.027 0.000 1.865 20 A HA -0.215 4.106 4.320 0.001 0.000 0.217 20 A C 2.233 179.828 177.584 0.019 0.000 1.191 20 A CA 1.896 53.954 52.037 0.035 0.000 0.623 20 A CB -0.542 18.477 19.000 0.031 0.000 0.826 20 A HN 0.403 nan 8.150 nan 0.000 0.444 21 K N 0.252 120.645 120.400 -0.012 0.000 2.057 21 K HA -0.113 4.208 4.320 0.001 0.000 0.207 21 K C 1.721 178.268 176.600 -0.088 0.000 1.049 21 K CA 1.332 57.593 56.287 -0.044 0.000 0.931 21 K CB -0.708 31.759 32.500 -0.055 0.000 0.714 21 K HN 0.505 nan 8.250 nan 0.000 0.440 22 N N 1.238 119.864 118.700 -0.122 0.000 2.039 22 N HA -0.115 4.625 4.740 0.001 0.000 0.193 22 N C 2.114 177.521 175.510 -0.172 0.000 1.044 22 N CA 1.037 53.909 53.050 -0.296 0.000 0.847 22 N CB -0.511 37.697 38.487 -0.465 0.000 1.030 22 N HN 0.109 nan 8.380 nan 0.000 0.422 23 L N 1.252 122.541 121.223 0.111 0.000 1.990 23 L HA -0.256 4.085 4.340 0.001 0.000 0.213 23 L C 2.729 179.695 176.870 0.160 0.000 1.072 23 L CA 1.530 56.555 54.840 0.307 0.000 0.755 23 L CB -0.680 41.533 42.059 0.257 0.000 0.889 23 L HN 0.269 nan 8.230 nan 0.000 0.432 24 Q N 0.624 120.467 119.800 0.071 0.000 2.133 24 Q HA -0.269 4.072 4.340 0.001 0.000 0.208 24 Q C 2.081 178.061 176.000 -0.033 0.000 0.991 24 Q CA 1.975 57.799 55.803 0.035 0.000 0.867 24 Q CB -0.022 28.724 28.738 0.013 0.000 0.911 24 Q HN 0.400 nan 8.270 nan 0.000 0.417 25 K N -0.960 119.351 120.400 -0.147 0.000 2.097 25 K HA -0.127 4.193 4.320 0.001 0.000 0.205 25 K C 1.015 177.343 176.600 -0.453 0.000 1.050 25 K CA 1.431 57.516 56.287 -0.337 0.000 0.938 25 K CB 0.016 32.199 32.500 -0.529 0.000 0.718 25 K HN 0.499 nan 8.250 nan 0.000 0.442 26 H N -0.538 118.520 119.070 -0.020 0.000 2.505 26 H HA 0.275 4.832 4.556 0.001 0.000 0.289 26 H C -0.464 174.969 175.328 0.174 0.000 1.052 26 H CA -0.157 55.912 56.048 0.036 0.000 1.156 26 H CB 0.275 29.994 29.762 -0.072 0.000 1.507 26 H HN -0.087 nan 8.280 nan 0.000 0.548 27 L N 2.767 124.114 121.223 0.208 0.000 2.346 27 L HA 0.419 4.759 4.340 0.001 0.000 0.276 27 L C -2.280 174.682 176.870 0.154 0.000 1.006 27 L CA -2.160 52.823 54.840 0.238 0.000 0.817 27 L CB 2.299 44.502 42.059 0.239 0.000 1.272 27 L HN 0.034 nan 8.230 nan 0.000 0.421 28 P HA 0.116 nan 4.420 nan 0.000 0.282 28 P C -0.511 176.861 177.300 0.120 0.000 1.249 28 P CA -0.338 62.828 63.100 0.110 0.000 0.806 28 P CB 0.937 32.694 31.700 0.096 0.000 0.984 29 N N -0.021 118.747 118.700 0.112 0.000 2.688 29 N HA -0.187 4.553 4.740 0.001 0.000 0.258 29 N C -1.272 174.356 175.510 0.196 0.000 1.016 29 N CA 0.413 53.547 53.050 0.139 0.000 0.747 29 N CB -1.567 36.993 38.487 0.122 0.000 0.895 29 N HN 0.522 nan 8.380 nan 0.000 0.543 30 C N 1.089 120.496 119.300 0.178 0.000 2.369 30 C HA 0.789 5.249 4.460 0.001 0.000 0.322 30 C C 0.272 175.360 174.990 0.164 0.000 1.258 30 C CA -0.293 58.837 59.018 0.186 0.000 1.487 30 C CB 0.805 28.636 27.740 0.152 0.000 2.165 30 C HN 0.537 nan 8.230 nan 0.000 0.483 31 S N 2.625 118.419 115.700 0.156 0.000 2.648 31 S HA 0.852 5.322 4.470 0.001 0.000 0.305 31 S C -1.009 173.577 174.600 -0.023 0.000 1.094 31 S CA -0.555 57.701 58.200 0.094 0.000 0.983 31 S CB 1.870 65.180 63.200 0.184 0.000 1.101 31 S HN 0.701 nan 8.310 nan 0.000 0.514 32 V N 2.025 121.933 119.914 -0.010 0.000 2.709 32 V HA 0.563 4.683 4.120 0.001 0.000 0.308 32 V C -1.032 175.060 176.094 -0.004 0.000 1.062 32 V CA -0.530 61.761 62.300 -0.016 0.000 0.901 32 V CB 1.619 33.453 31.823 0.018 0.000 1.003 32 V HN 0.740 nan 8.190 nan 0.000 0.425 33 I N 2.559 123.125 120.570 -0.005 0.000 2.466 33 I HA 0.468 4.638 4.170 0.001 0.000 0.289 33 I C -0.182 175.988 176.117 0.088 0.000 1.026 33 I CA -0.294 61.040 61.300 0.056 0.000 1.078 33 I CB 2.227 40.231 38.000 0.007 0.000 1.249 33 I HN 0.477 nan 8.210 nan 0.000 0.429 34 S N 4.229 120.019 115.700 0.150 0.000 2.442 34 S HA 0.153 4.623 4.470 0.001 0.000 0.297 34 S C 0.729 175.468 174.600 0.232 0.000 1.131 34 S CA -0.494 57.794 58.200 0.147 0.000 1.092 34 S CB 1.680 64.952 63.200 0.119 0.000 0.998 34 S HN 0.721 nan 8.310 nan 0.000 0.478 35 Q N 2.258 122.152 119.800 0.156 0.000 2.364 35 Q HA -0.161 4.180 4.340 0.001 0.000 0.209 35 Q C 0.441 176.532 176.000 0.152 0.000 0.977 35 Q CA 1.390 57.268 55.803 0.125 0.000 0.885 35 Q CB 0.072 28.808 28.738 -0.003 0.000 0.941 35 Q HN 0.674 nan 8.270 nan 0.000 0.464 36 D N 0.544 121.061 120.400 0.194 0.000 2.317 36 D HA -0.101 4.539 4.640 0.001 0.000 0.211 36 D C 0.600 177.061 176.300 0.268 0.000 0.966 36 D CA 0.586 54.750 54.000 0.273 0.000 0.876 36 D CB 0.089 41.090 40.800 0.335 0.000 0.927 36 D HN 0.373 nan 8.370 nan 0.000 0.519 37 D N -0.028 120.451 120.400 0.132 0.000 2.363 37 D HA -0.040 4.600 4.640 0.001 0.000 0.226 37 D C 0.664 176.729 176.300 -0.392 0.000 1.020 37 D CA 0.283 54.211 54.000 -0.120 0.000 0.892 37 D CB -0.054 40.593 40.800 -0.254 0.000 0.900 37 D HN 0.278 nan 8.370 nan 0.000 0.531 38 F N -0.353 119.609 119.950 0.019 0.000 2.708 38 F HA 0.246 4.774 4.527 0.000 0.000 0.300 38 F C 0.423 176.212 175.800 -0.020 0.000 1.118 38 F CA -0.619 57.367 58.000 -0.023 0.000 1.307 38 F CB -0.104 38.837 39.000 -0.098 0.000 0.986 38 F HN -0.262 nan 8.300 nan 0.000 0.522 39 F N 1.391 121.441 119.950 0.167 0.000 2.429 39 F HA 0.227 4.754 4.527 0.000 0.000 0.348 39 F C 1.098 176.980 175.800 0.137 0.000 1.109 39 F CA -0.418 57.695 58.000 0.188 0.000 1.232 39 F CB 0.600 39.729 39.000 0.215 0.000 1.157 39 F HN -0.178 nan 8.300 nan 0.000 0.564 40 K N 4.445 125.065 120.400 0.368 0.000 2.219 40 K HA 0.180 4.501 4.320 0.001 0.000 0.258 40 K C -2.186 174.533 176.600 0.198 0.000 1.008 40 K CA -1.468 54.944 56.287 0.210 0.000 0.928 40 K CB 0.043 32.628 32.500 0.142 0.000 0.983 40 K HN 0.301 nan 8.250 nan 0.000 0.484 41 P HA -0.074 nan 4.420 nan 0.000 0.270 41 P C 0.164 177.518 177.300 0.090 0.000 1.223 41 P CA 0.224 63.384 63.100 0.100 0.000 0.785 41 P CB 0.662 32.401 31.700 0.064 0.000 0.923 42 E N 1.014 121.271 120.200 0.095 0.000 2.097 42 E HA -0.208 4.143 4.350 0.001 0.000 0.196 42 E C 1.802 178.420 176.600 0.029 0.000 1.000 42 E CA 1.977 58.431 56.400 0.091 0.000 0.804 42 E CB -0.194 29.558 29.700 0.087 0.000 0.740 42 E HN 0.542 nan 8.360 nan 0.000 0.454 43 S N -0.218 115.498 115.700 0.027 0.000 2.500 43 S HA -0.125 4.346 4.470 0.001 0.000 0.239 43 S C 1.427 176.029 174.600 0.004 0.000 0.989 43 S CA 0.972 59.179 58.200 0.012 0.000 0.951 43 S CB -0.041 63.169 63.200 0.016 0.000 0.759 43 S HN 0.281 nan 8.310 nan 0.000 0.523 44 E N -0.024 120.179 120.200 0.005 0.000 2.476 44 E HA 0.238 4.588 4.350 0.001 0.000 0.199 44 E C -0.149 176.432 176.600 -0.032 0.000 1.021 44 E CA -0.303 56.097 56.400 0.001 0.000 0.907 44 E CB 0.280 29.994 29.700 0.024 0.000 0.974 44 E HN 0.446 nan 8.360 nan 0.000 0.489 45 I N 2.054 122.573 120.570 -0.085 0.000 2.720 45 I HA 0.092 4.262 4.170 0.001 0.000 0.287 45 I C 0.618 176.660 176.117 -0.126 0.000 1.090 45 I CA 0.316 61.501 61.300 -0.192 0.000 1.384 45 I CB 0.494 38.212 38.000 -0.470 0.000 1.420 45 I HN -0.029 nan 8.210 nan 0.000 0.575 46 E N 1.916 122.046 120.200 -0.116 0.000 2.263 46 E HA 0.499 4.850 4.350 0.001 0.000 0.264 46 E C -0.588 175.986 176.600 -0.044 0.000 0.923 46 E CA -0.748 55.620 56.400 -0.054 0.000 0.802 46 E CB 2.123 31.813 29.700 -0.017 0.000 1.228 46 E HN 0.645 nan 8.360 nan 0.000 0.417 47 T N -0.781 113.766 114.554 -0.010 0.000 2.792 47 T HA 0.281 4.631 4.350 0.001 0.000 0.280 47 T C -0.264 174.457 174.700 0.035 0.000 0.990 47 T CA -1.108 61.003 62.100 0.018 0.000 0.960 47 T CB 0.925 69.798 68.868 0.008 0.000 0.939 47 T HN 0.443 nan 8.240 nan 0.000 0.439 48 D N 3.057 123.504 120.400 0.078 0.000 2.346 48 D HA 0.129 4.769 4.640 0.001 0.000 0.249 48 D C 1.228 177.551 176.300 0.039 0.000 1.308 48 D CA -0.518 53.533 54.000 0.085 0.000 0.987 48 D CB 0.611 41.506 40.800 0.160 0.000 1.114 48 D HN 0.607 nan 8.370 nan 0.000 0.529 49 K N -0.828 119.595 120.400 0.038 0.000 2.113 49 K HA -0.123 4.197 4.320 0.001 0.000 0.208 49 K C 1.031 177.607 176.600 -0.040 0.000 1.047 49 K CA 1.399 57.690 56.287 0.006 0.000 0.928 49 K CB -0.341 32.172 32.500 0.021 0.000 0.716 49 K HN 0.363 nan 8.250 nan 0.000 0.446 50 N N 0.337 118.995 118.700 -0.070 0.000 2.313 50 N HA 0.034 4.774 4.740 0.001 0.000 0.207 50 N C 0.221 175.471 175.510 -0.433 0.000 1.141 50 N CA 0.711 53.619 53.050 -0.236 0.000 0.830 50 N CB 1.041 39.373 38.487 -0.258 0.000 1.008 50 N HN 0.338 nan 8.380 nan 0.000 0.481 51 G N 1.214 109.880 108.800 -0.222 0.000 2.314 51 G HA2 -0.285 3.676 3.960 0.001 0.000 0.292 51 G HA3 -0.285 3.676 3.960 0.001 0.000 0.292 51 G C -0.438 174.374 174.900 -0.146 0.000 1.059 51 G CA -0.210 44.785 45.100 -0.176 0.000 0.982 51 G HN 0.397 nan 8.290 nan 0.000 0.505 52 F N -0.469 119.513 119.950 0.053 0.000 2.449 52 F HA 0.482 5.009 4.527 0.001 0.000 0.342 52 F C 1.061 176.857 175.800 -0.007 0.000 1.127 52 F CA -1.322 56.736 58.000 0.098 0.000 0.975 52 F CB 1.342 40.415 39.000 0.121 0.000 1.146 52 F HN -0.061 nan 8.300 nan 0.000 0.444 53 L N 4.826 126.184 121.223 0.225 0.000 2.462 53 L HA 0.038 4.378 4.340 0.001 0.000 0.272 53 L C 0.327 177.141 176.870 -0.094 0.000 1.166 53 L CA -0.332 54.534 54.840 0.044 0.000 0.880 53 L CB 0.353 42.471 42.059 0.098 0.000 1.142 53 L HN 0.499 nan 8.230 nan 0.000 0.473 54 Q N 4.571 124.281 119.800 -0.151 0.000 2.815 54 Q HA -0.009 4.332 4.340 0.001 0.000 0.235 54 Q C -0.026 176.011 176.000 0.062 0.000 1.354 54 Q CA 0.424 56.192 55.803 -0.059 0.000 0.953 54 Q CB -0.131 28.634 28.738 0.045 0.000 1.613 54 Q HN 0.590 nan 8.270 nan 0.000 0.572 55 Y N -0.295 120.188 120.300 0.305 0.000 2.503 55 Y HA -0.001 4.549 4.550 0.001 0.000 0.277 55 Y C 0.639 176.877 175.900 0.563 0.000 1.102 55 Y CA 0.189 58.514 58.100 0.376 0.000 1.261 55 Y CB 0.886 39.447 38.460 0.168 0.000 1.096 55 Y HN 0.334 nan 8.280 nan 0.000 0.546 56 D N 0.563 121.409 120.400 0.743 0.000 2.881 56 D HA 0.134 4.774 4.640 0.001 0.000 0.240 56 D C -0.797 175.710 176.300 0.346 0.000 1.249 56 D CA 0.281 54.622 54.000 0.568 0.000 0.839 56 D CB -0.028 40.884 40.800 0.186 0.000 1.042 56 D HN -0.006 nan 8.370 nan 0.000 0.475 57 V N -2.992 117.120 119.914 0.331 0.000 2.925 57 V HA 0.314 4.434 4.120 0.001 0.000 0.311 57 V C 1.158 177.309 176.094 0.096 0.000 1.104 57 V CA -1.007 61.381 62.300 0.148 0.000 0.954 57 V CB 1.798 33.717 31.823 0.160 0.000 1.022 57 V HN -0.054 nan 8.190 nan 0.000 0.427 58 L N 0.236 121.458 121.223 -0.003 0.000 2.189 58 L HA -0.140 4.201 4.340 0.001 0.000 0.214 58 L C 2.282 179.160 176.870 0.014 0.000 1.097 58 L CA 1.608 56.425 54.840 -0.038 0.000 0.764 58 L CB -0.291 41.767 42.059 -0.002 0.000 0.900 58 L HN 0.851 nan 8.230 nan 0.000 0.436 59 E N -0.005 120.231 120.200 0.060 0.000 2.409 59 E HA -0.116 4.234 4.350 0.001 0.000 0.198 59 E C 1.766 178.415 176.600 0.081 0.000 1.024 59 E CA 0.886 57.325 56.400 0.066 0.000 0.861 59 E CB -0.115 29.626 29.700 0.067 0.000 0.788 59 E HN 0.424 nan 8.360 nan 0.000 0.521 60 A N -0.164 122.734 122.820 0.131 0.000 2.345 60 A HA 0.287 4.607 4.320 0.001 0.000 0.225 60 A C 0.103 177.831 177.584 0.239 0.000 1.243 60 A CA -0.036 52.125 52.037 0.206 0.000 0.875 60 A CB 0.077 19.282 19.000 0.342 0.000 0.929 60 A HN 0.101 nan 8.150 nan 0.000 0.502 61 L N 0.374 121.643 121.223 0.076 0.000 2.386 61 L HA 0.389 4.730 4.340 0.001 0.000 0.271 61 L C -0.314 176.554 176.870 -0.002 0.000 0.993 61 L CA -0.782 54.048 54.840 -0.017 0.000 0.819 61 L CB 1.720 43.660 42.059 -0.199 0.000 1.294 61 L HN 0.082 nan 8.230 nan 0.000 0.414 69 A N 1.901 124.749 122.820 0.046 0.000 1.969 69 A HA 0.209 4.529 4.320 0.001 0.000 0.218 69 A C 1.809 179.454 177.584 0.102 0.000 1.169 69 A CA 1.471 53.576 52.037 0.113 0.000 0.635 69 A CB -0.731 18.391 19.000 0.203 0.000 0.810 69 A HN 0.631 nan 8.150 nan 0.000 0.445 70 I N -0.583 119.999 120.570 0.020 0.000 2.353 70 I HA -0.154 4.016 4.170 0.001 0.000 0.248 70 I C 2.504 178.699 176.117 0.130 0.000 1.119 70 I CA 1.149 62.473 61.300 0.041 0.000 1.417 70 I CB -0.226 37.724 38.000 -0.083 0.000 1.078 70 I HN 0.205 nan 8.210 nan 0.000 0.421 71 S N 0.105 115.846 115.700 0.070 0.000 2.368 71 S HA -0.169 4.301 4.470 0.001 0.000 0.224 71 S C 2.192 176.843 174.600 0.085 0.000 1.029 71 S CA 1.169 59.407 58.200 0.063 0.000 0.988 71 S CB -0.401 62.815 63.200 0.027 0.000 0.838 71 S HN 0.473 nan 8.310 nan 0.000 0.462 72 C N 0.259 119.621 119.300 0.102 0.000 2.413 72 C HA -0.053 4.408 4.460 0.001 0.000 0.276 72 C C 1.632 176.686 174.990 0.106 0.000 1.236 72 C CA -0.413 58.662 59.018 0.095 0.000 1.735 72 C CB -1.043 26.763 27.740 0.110 0.000 2.031 72 C HN 0.752 nan 8.230 nan 0.000 0.474 76 S N 0.781 116.333 115.700 -0.247 0.000 2.489 76 S HA 0.299 4.770 4.470 0.001 0.000 0.228 76 S C 1.992 176.353 174.600 -0.397 0.000 0.995 76 S CA 0.566 58.649 58.200 -0.195 0.000 0.934 76 S CB 0.082 63.226 63.200 -0.093 0.000 0.771 76 S HN 0.556 nan 8.310 nan 0.000 0.522 77 A N 2.653 125.117 122.820 -0.594 0.000 1.968 77 A HA 0.103 4.423 4.320 0.001 0.000 0.217 77 A C 2.086 179.369 177.584 -0.502 0.000 1.169 77 A CA 0.474 52.111 52.037 -0.666 0.000 0.638 77 A CB -0.503 17.816 19.000 -1.135 0.000 0.812 77 A HN 0.579 nan 8.150 nan 0.000 0.446 78 R N 0.106 120.235 120.500 -0.618 0.000 2.400 78 R HA 0.032 4.372 4.340 0.001 0.000 0.207 78 R C -0.430 175.582 176.300 -0.480 0.000 1.192 78 R CA 0.386 56.175 56.100 -0.518 0.000 1.181 78 R CB -0.414 29.591 30.300 -0.492 0.000 0.947 78 R HN 0.598 nan 8.270 nan 0.000 0.479 93 P HA 0.321 nan 4.420 nan 0.000 0.265 93 P C -1.047 176.546 177.300 0.489 0.000 1.193 93 P CA 0.337 63.602 63.100 0.275 0.000 0.765 93 P CB 0.431 32.168 31.700 0.062 0.000 0.823 94 I N 3.144 124.018 120.570 0.507 0.000 2.465 94 I HA 0.379 4.549 4.170 0.001 0.000 0.291 94 I C -0.639 175.591 176.117 0.188 0.000 1.014 94 I CA -0.963 60.571 61.300 0.389 0.000 1.093 94 I CB 1.920 40.090 38.000 0.283 0.000 1.267 94 I HN 0.132 nan 8.210 nan 0.000 0.431 95 L N 7.897 129.033 121.223 -0.146 0.000 2.349 95 L HA 0.589 4.929 4.340 0.001 0.000 0.278 95 L C -0.939 175.819 176.870 -0.187 0.000 0.996 95 L CA -0.119 54.394 54.840 -0.546 0.000 0.825 95 L CB 1.313 42.539 42.059 -1.388 0.000 1.243 95 L HN 0.398 nan 8.230 nan 0.000 0.412 96 I N 6.491 127.001 120.570 -0.100 0.000 2.312 96 I HA 0.359 4.529 4.170 0.001 0.000 0.290 96 I C -0.500 175.620 176.117 0.005 0.000 1.008 96 I CA -0.305 61.007 61.300 0.020 0.000 1.226 96 I CB 1.173 39.208 38.000 0.058 0.000 1.371 96 I HN 0.495 nan 8.210 nan 0.000 0.468 97 I N 6.656 127.275 120.570 0.081 0.000 2.359 97 I HA 0.194 4.365 4.170 0.001 0.000 0.284 97 I C -0.150 176.021 176.117 0.090 0.000 1.018 97 I CA -0.540 60.818 61.300 0.096 0.000 1.173 97 I CB 1.054 39.184 38.000 0.216 0.000 1.326 97 I HN 0.579 nan 8.210 nan 0.000 0.462 98 E N 5.761 125.993 120.200 0.054 0.000 2.191 98 E HA 0.902 5.252 4.350 0.001 0.000 0.274 98 E C -0.355 176.268 176.600 0.038 0.000 0.948 98 E CA -0.772 55.650 56.400 0.036 0.000 0.802 98 E CB 2.100 31.826 29.700 0.043 0.000 1.137 98 E HN 0.664 nan 8.360 nan 0.000 0.397 99 G N 1.468 110.278 108.800 0.016 0.000 2.473 99 G HA2 0.240 4.200 3.960 0.001 0.000 0.298 99 G HA3 0.240 4.200 3.960 0.001 0.000 0.298 99 G C -0.427 174.493 174.900 0.033 0.000 1.575 99 G CA -0.501 44.633 45.100 0.057 0.000 0.846 99 G HN 0.702 nan 8.290 nan 0.000 0.585 100 F N -0.029 119.876 119.950 -0.076 0.000 2.604 100 F HA 0.533 5.060 4.527 0.000 0.000 0.298 100 F C 0.493 176.159 175.800 -0.223 0.000 1.131 100 F CA 0.195 58.152 58.000 -0.072 0.000 1.457 100 F CB 0.281 39.278 39.000 -0.005 0.000 1.095 100 F HN 0.213 nan 8.300 nan 0.000 0.574 101 L N 1.668 122.247 121.223 -1.073 0.000 2.489 101 L HA 0.405 4.745 4.340 0.001 0.000 0.257 101 L C -0.389 176.128 176.870 -0.588 0.000 1.215 101 L CA -0.133 53.959 54.840 -1.245 0.000 0.915 101 L CB 1.283 42.440 42.059 -1.504 0.000 1.146 101 L HN 0.236 nan 8.230 nan 0.000 0.494 102 L N 0.674 121.729 121.223 -0.279 0.000 2.730 102 L HA 0.241 4.581 4.340 0.001 0.000 0.236 102 L C 0.743 177.803 176.870 0.317 0.000 1.061 102 L CA 0.219 55.029 54.840 -0.050 0.000 0.898 102 L CB 0.086 42.034 42.059 -0.186 0.000 1.270 102 L HN 0.282 nan 8.230 nan 0.000 0.500 103 F N 1.158 121.460 119.950 0.586 0.000 2.731 103 F HA 0.086 4.613 4.527 0.001 0.000 0.304 103 F C 1.614 177.729 175.800 0.525 0.000 1.133 103 F CA -0.198 58.169 58.000 0.613 0.000 1.380 103 F CB -0.642 38.594 39.000 0.393 0.000 1.079 103 F HN 0.267 nan 8.300 nan 0.000 0.550 104 N N -1.198 117.875 118.700 0.622 0.000 2.200 104 N HA -0.041 4.699 4.740 0.001 0.000 0.224 104 N C -0.659 175.048 175.510 0.327 0.000 1.179 104 N CA -0.164 53.145 53.050 0.431 0.000 0.877 104 N CB -0.399 38.359 38.487 0.452 0.000 1.072 104 N HN 0.204 nan 8.380 nan 0.000 0.519 105 Y N 2.423 122.845 120.300 0.204 0.000 2.417 105 Y HA 0.389 4.939 4.550 0.000 0.000 0.336 105 Y C 1.058 177.021 175.900 0.106 0.000 0.961 105 Y CA -0.961 57.194 58.100 0.090 0.000 1.215 105 Y CB 1.076 39.547 38.460 0.018 0.000 1.120 105 Y HN -0.257 nan 8.280 nan 0.000 0.499 106 K N 4.719 124.977 120.400 -0.237 0.000 2.074 106 K HA -0.111 4.209 4.320 0.001 0.000 0.209 106 K C -0.883 175.544 176.600 -0.289 0.000 1.048 106 K CA 1.498 57.673 56.287 -0.186 0.000 0.926 106 K CB -1.385 31.014 32.500 -0.168 0.000 0.713 106 K HN 0.546 nan 8.250 nan 0.000 0.444 107 P HA -0.111 nan 4.420 nan 0.000 0.217 107 P C 1.369 178.493 177.300 -0.294 0.000 1.148 107 P CA 1.019 63.903 63.100 -0.359 0.000 0.828 107 P CB 0.023 31.494 31.700 -0.381 0.000 0.783 108 L N -1.192 119.869 121.223 -0.271 0.000 2.313 108 L HA -0.089 4.251 4.340 0.001 0.000 0.214 108 L C 1.708 178.068 176.870 -0.850 0.000 1.119 108 L CA 0.863 55.375 54.840 -0.547 0.000 0.809 108 L CB -0.765 41.021 42.059 -0.455 0.000 0.933 108 L HN -0.067 nan 8.230 nan 0.000 0.449 109 D N -0.214 119.886 120.400 -0.501 0.000 2.149 109 D HA -0.201 4.440 4.640 0.001 0.000 0.194 109 D C 1.846 177.742 176.300 -0.674 0.000 1.001 109 D CA 2.000 55.581 54.000 -0.697 0.000 0.849 109 D CB -0.422 40.171 40.800 -0.344 0.000 0.939 109 D HN 0.331 nan 8.370 nan 0.000 0.449 110 T N -2.238 112.046 114.554 -0.450 0.000 3.366 110 T HA 0.302 4.653 4.350 0.001 0.000 0.249 110 T C 1.474 175.968 174.700 -0.344 0.000 1.028 110 T CA -0.137 61.767 62.100 -0.328 0.000 0.938 110 T CB -0.348 68.393 68.868 -0.212 0.000 1.046 110 T HN 0.136 nan 8.240 nan 0.000 0.587 111 I N -1.791 118.472 120.570 -0.511 0.000 4.530 111 I HA 0.318 4.488 4.170 0.001 0.000 0.318 111 I C 0.220 176.110 176.117 -0.378 0.000 1.257 111 I CA -0.894 60.132 61.300 -0.456 0.000 1.301 111 I CB 0.513 38.174 38.000 -0.565 0.000 1.297 111 I HN 0.293 nan 8.210 nan 0.000 0.451 112 W N 2.798 123.902 121.300 -0.326 0.000 2.293 112 W HA -0.035 4.626 4.660 0.001 0.000 0.342 112 W C 1.327 177.633 176.519 -0.355 0.000 1.274 112 W CA -0.218 56.929 57.345 -0.330 0.000 1.290 112 W CB 0.220 29.418 29.460 -0.436 0.000 1.176 112 W HN 0.043 nan 8.180 nan 0.000 0.570 113 N N 0.842 119.469 118.700 -0.122 0.000 2.460 113 N HA 0.096 4.837 4.740 0.001 0.000 0.193 113 N C -0.218 175.074 175.510 -0.363 0.000 1.080 113 N CA 0.331 53.115 53.050 -0.443 0.000 0.869 113 N CB 0.459 38.275 38.487 -1.119 0.000 1.201 113 N HN 0.275 nan 8.380 nan 0.000 0.457 114 R N -0.020 120.336 120.500 -0.240 0.000 2.535 114 R HA 0.367 4.707 4.340 0.001 0.000 0.274 114 R C -1.788 174.355 176.300 -0.261 0.000 1.090 114 R CA -0.219 55.768 56.100 -0.189 0.000 0.930 114 R CB 1.372 31.684 30.300 0.021 0.000 1.223 114 R HN -0.184 nan 8.270 nan 0.000 0.441 115 S N 3.216 118.646 115.700 -0.451 0.000 2.519 115 S HA 0.565 5.036 4.470 0.001 0.000 0.309 115 S C -1.438 172.835 174.600 -0.544 0.000 1.100 115 S CA -0.629 57.276 58.200 -0.492 0.000 1.059 115 S CB 0.820 63.602 63.200 -0.696 0.000 1.008 115 S HN 0.422 nan 8.310 nan 0.000 0.478 116 Y N 1.272 121.567 120.300 -0.009 0.000 2.429 116 Y HA 0.624 5.175 4.550 0.001 0.000 0.342 116 Y C -0.694 175.296 175.900 0.149 0.000 1.004 116 Y CA -1.035 57.074 58.100 0.015 0.000 1.075 116 Y CB 1.374 39.858 38.460 0.040 0.000 1.214 116 Y HN 0.695 nan 8.280 nan 0.000 0.455 117 F N 4.218 124.182 119.950 0.024 0.000 2.496 117 F HA 0.554 5.082 4.527 0.001 0.000 0.341 117 F C -1.363 174.512 175.800 0.125 0.000 1.134 117 F CA -0.857 57.177 58.000 0.056 0.000 0.968 117 F CB 0.677 39.542 39.000 -0.224 0.000 1.205 117 F HN 0.350 nan 8.300 nan 0.000 0.436 118 L N 5.444 126.506 121.223 -0.269 0.000 2.331 118 L HA 0.423 4.764 4.340 0.001 0.000 0.278 118 L C -0.019 176.798 176.870 -0.088 0.000 1.106 118 L CA -0.052 54.728 54.840 -0.101 0.000 0.824 118 L CB 1.285 43.281 42.059 -0.105 0.000 1.142 118 L HN 0.577 nan 8.230 nan 0.000 0.443 119 T N 4.163 118.808 114.554 0.151 0.000 2.824 119 T HA 0.621 4.971 4.350 0.001 0.000 0.282 119 T C -0.853 173.947 174.700 0.166 0.000 0.993 119 T CA -0.338 61.905 62.100 0.239 0.000 0.967 119 T CB 1.870 70.971 68.868 0.388 0.000 0.960 119 T HN 0.226 nan 8.240 nan 0.000 0.441 120 I N 4.332 124.997 120.570 0.159 0.000 2.647 120 I HA 0.540 4.711 4.170 0.001 0.000 0.295 120 I C -2.480 173.765 176.117 0.214 0.000 1.078 120 I CA -2.394 58.988 61.300 0.136 0.000 1.048 120 I CB 2.101 40.146 38.000 0.074 0.000 1.239 120 I HN 0.399 nan 8.210 nan 0.000 0.421 121 P HA 0.083 nan 4.420 nan 0.000 0.271 121 P C 0.028 177.410 177.300 0.138 0.000 1.233 121 P CA 0.128 63.344 63.100 0.192 0.000 0.789 121 P CB 0.294 32.061 31.700 0.113 0.000 0.951 122 Y N 1.497 121.747 120.300 -0.085 0.000 2.165 122 Y HA -0.277 4.273 4.550 0.001 0.000 0.286 122 Y C 1.713 177.431 175.900 -0.304 0.000 1.155 122 Y CA 1.949 59.724 58.100 -0.542 0.000 1.164 122 Y CB -0.286 37.735 38.460 -0.732 0.000 0.978 122 Y HN 0.346 nan 8.280 nan 0.000 0.513 123 E N -0.045 120.038 120.200 -0.194 0.000 2.208 123 E HA -0.145 4.206 4.350 0.001 0.000 0.193 123 E C 1.939 178.395 176.600 -0.241 0.000 0.988 123 E CA 1.248 57.511 56.400 -0.228 0.000 0.828 123 E CB -0.191 29.491 29.700 -0.030 0.000 0.763 123 E HN 0.473 nan 8.360 nan 0.000 0.478 124 E N 0.135 120.242 120.200 -0.156 0.000 2.122 124 E HA -0.065 4.285 4.350 0.001 0.000 0.190 124 E C 1.829 178.335 176.600 -0.157 0.000 0.977 124 E CA 0.655 56.985 56.400 -0.116 0.000 0.820 124 E CB -0.596 29.081 29.700 -0.038 0.000 0.770 124 E HN 0.295 nan 8.360 nan 0.000 0.462 125 C N 0.682 119.887 119.300 -0.158 0.000 2.436 125 C HA -0.019 4.442 4.460 0.001 0.000 0.277 125 C C 2.640 177.384 174.990 -0.410 0.000 1.241 125 C CA 1.570 60.512 59.018 -0.126 0.000 1.721 125 C CB -0.905 26.913 27.740 0.132 0.000 2.043 125 C HN 0.498 nan 8.230 nan 0.000 0.472 126 K N 0.130 120.054 120.400 -0.794 0.000 2.063 126 K HA -0.211 4.110 4.320 0.001 0.000 0.208 126 K C 2.543 178.745 176.600 -0.663 0.000 1.048 126 K CA 1.613 57.127 56.287 -1.289 0.000 0.928 126 K CB -0.388 31.335 32.500 -1.296 0.000 0.713 126 K HN 0.540 nan 8.250 nan 0.000 0.442 127 R N 0.481 120.730 120.500 -0.418 0.000 2.062 127 R HA -0.084 4.257 4.340 0.001 0.000 0.231 127 R C 2.314 178.503 176.300 -0.186 0.000 1.136 127 R CA 1.476 57.426 56.100 -0.249 0.000 0.948 127 R CB -0.060 30.135 30.300 -0.175 0.000 0.845 127 R HN 0.159 nan 8.270 nan 0.000 0.430 128 R N -0.133 120.270 120.500 -0.162 0.000 2.091 128 R HA -0.177 4.163 4.340 0.001 0.000 0.238 128 R C 2.424 178.680 176.300 -0.075 0.000 1.136 128 R CA 1.775 57.816 56.100 -0.098 0.000 0.959 128 R CB -0.357 29.902 30.300 -0.069 0.000 0.856 128 R HN 0.115 nan 8.270 nan 0.000 0.437 129 R N 1.161 121.593 120.500 -0.113 0.000 2.105 129 R HA -0.114 4.226 4.340 0.001 0.000 0.239 129 R C 2.113 178.426 176.300 0.022 0.000 1.135 129 R CA 2.060 58.147 56.100 -0.021 0.000 0.967 129 R CB -0.273 29.927 30.300 -0.167 0.000 0.861 129 R HN 0.268 nan 8.270 nan 0.000 0.442 130 S N -1.507 114.142 115.700 -0.085 0.000 2.515 130 S HA -0.084 4.387 4.470 0.001 0.000 0.231 130 S C 1.615 176.200 174.600 -0.025 0.000 0.987 130 S CA 0.921 59.092 58.200 -0.049 0.000 0.936 130 S CB -0.345 62.798 63.200 -0.096 0.000 0.766 130 S HN 0.545 nan 8.310 nan 0.000 0.528 131 T N -1.137 113.397 114.554 -0.035 0.000 3.100 131 T HA 0.234 4.584 4.350 0.001 0.000 0.253 131 T C 0.573 175.240 174.700 -0.055 0.000 1.118 131 T CA -0.377 61.697 62.100 -0.044 0.000 1.058 131 T CB -0.240 68.596 68.868 -0.054 0.000 0.953 131 T HN 0.409 nan 8.240 nan 0.000 0.515 132 R N 1.130 121.604 120.500 -0.043 0.000 2.393 132 R HA 0.547 4.888 4.340 0.001 0.000 0.315 132 R C -1.487 174.739 176.300 -0.124 0.000 0.952 132 R CA -0.621 55.386 56.100 -0.155 0.000 0.842 132 R CB 1.508 31.631 30.300 -0.294 0.000 1.163 132 R HN 0.097 nan 8.270 nan 0.000 0.450 133 V N 6.538 126.362 119.914 -0.151 0.000 2.372 133 V HA 0.172 4.292 4.120 0.001 0.000 0.261 133 V C -0.232 175.772 176.094 -0.149 0.000 1.055 133 V CA -0.264 61.995 62.300 -0.067 0.000 0.930 133 V CB -0.289 31.495 31.823 -0.064 0.000 1.031 133 V HN 0.631 nan 8.190 nan 0.000 0.479 134 Y N 2.799 123.036 120.300 -0.104 0.000 2.286 134 Y HA 0.554 5.104 4.550 0.001 0.000 0.347 134 Y C 0.605 176.408 175.900 -0.162 0.000 1.351 134 Y CA -0.615 57.394 58.100 -0.151 0.000 1.640 134 Y CB 0.555 38.898 38.460 -0.195 0.000 1.560 134 Y HN 0.521 nan 8.280 nan 0.000 0.574 135 Q N 2.157 121.938 119.800 -0.033 0.000 2.374 135 Q HA 0.372 4.712 4.340 0.001 0.000 0.250 135 Q C -2.968 172.936 176.000 -0.161 0.000 0.918 135 Q CA -2.044 53.707 55.803 -0.088 0.000 0.778 135 Q CB 1.050 29.741 28.738 -0.078 0.000 1.328 135 Q HN 0.361 nan 8.270 nan 0.000 0.445 136 P HA 0.306 nan 4.420 nan 0.000 0.272 136 P C -2.525 174.694 177.300 -0.134 0.000 1.223 136 P CA -1.115 61.921 63.100 -0.107 0.000 0.784 136 P CB 0.145 31.805 31.700 -0.066 0.000 0.923 137 P HA 0.070 nan 4.420 nan 0.000 0.269 137 P C -0.503 176.716 177.300 -0.135 0.000 1.209 137 P CA 0.195 63.263 63.100 -0.055 0.000 0.776 137 P CB 0.181 31.865 31.700 -0.027 0.000 0.876 138 D N 0.811 121.159 120.400 -0.088 0.000 2.412 138 D HA 0.034 4.674 4.640 0.001 0.000 0.257 138 D C 0.760 177.043 176.300 -0.028 0.000 1.217 138 D CA 0.524 54.460 54.000 -0.107 0.000 0.897 138 D CB 0.113 40.968 40.800 0.092 0.000 1.132 138 D HN 0.289 nan 8.370 nan 0.000 0.493 139 S N 2.829 118.486 115.700 -0.072 0.000 2.598 139 S HA 0.300 4.770 4.470 0.001 0.000 0.256 139 S C -2.401 172.324 174.600 0.208 0.000 1.350 139 S CA -1.158 57.092 58.200 0.083 0.000 0.984 139 S CB 0.245 63.533 63.200 0.147 0.000 0.930 139 S HN 0.117 nan 8.310 nan 0.000 0.577 140 P HA 0.326 nan 4.420 nan 0.000 0.271 140 P C 0.705 178.190 177.300 0.308 0.000 1.220 140 P CA 0.967 64.185 63.100 0.197 0.000 0.768 140 P CB 0.311 32.092 31.700 0.134 0.000 0.848 141 G N 2.273 111.240 108.800 0.277 0.000 2.249 141 G HA2 -0.344 3.616 3.960 0.001 0.000 0.273 141 G HA3 -0.344 3.616 3.960 0.001 0.000 0.273 141 G C 0.627 175.713 174.900 0.310 0.000 1.036 141 G CA 0.277 45.558 45.100 0.302 0.000 0.824 141 G HN 0.536 nan 8.290 nan 0.000 0.504 142 Y N -0.467 119.917 120.300 0.141 0.000 2.286 142 Y HA 0.230 4.781 4.550 0.000 0.000 0.293 142 Y C 2.254 178.084 175.900 -0.116 0.000 1.124 142 Y CA 1.572 59.616 58.100 -0.094 0.000 1.178 142 Y CB -0.357 38.122 38.460 0.032 0.000 1.010 142 Y HN 0.326 nan 8.280 nan 0.000 0.536 143 F N 1.190 121.083 119.950 -0.095 0.000 2.075 143 F HA -0.212 4.315 4.527 0.001 0.000 0.297 143 F C 2.097 177.870 175.800 -0.045 0.000 1.113 143 F CA 2.350 60.286 58.000 -0.107 0.000 1.218 143 F CB -0.545 38.438 39.000 -0.027 0.000 0.984 143 F HN 0.042 nan 8.300 nan 0.000 0.472 144 D N -0.374 120.016 120.400 -0.017 0.000 2.149 144 D HA -0.076 4.565 4.640 0.001 0.000 0.201 144 D C 2.373 178.615 176.300 -0.096 0.000 0.972 144 D CA 1.417 55.411 54.000 -0.009 0.000 0.835 144 D CB -0.755 40.143 40.800 0.163 0.000 0.966 144 D HN 0.471 nan 8.370 nan 0.000 0.476 145 G N -0.994 107.682 108.800 -0.206 0.000 2.464 145 G HA2 -0.193 3.767 3.960 0.001 0.000 0.217 145 G HA3 -0.193 3.767 3.960 0.001 0.000 0.217 145 G C 1.375 175.959 174.900 -0.525 0.000 1.138 145 G CA 0.765 45.675 45.100 -0.317 0.000 0.793 145 G HN 0.314 nan 8.290 nan 0.000 0.539 146 H N -1.923 116.640 119.070 -0.844 0.000 2.089 146 H HA 0.199 4.755 4.556 0.001 0.000 0.206 146 H C 2.321 177.345 175.328 -0.506 0.000 0.872 146 H CA 0.559 56.193 56.048 -0.690 0.000 0.979 146 H CB 0.084 29.250 29.762 -0.994 0.000 1.266 146 H HN -0.056 nan 8.280 nan 0.000 0.389 147 V N 0.881 120.407 119.914 -0.647 0.000 2.255 147 V HA -0.275 3.845 4.120 0.001 0.000 0.247 147 V C 2.294 178.171 176.094 -0.361 0.000 1.051 147 V CA 2.208 64.230 62.300 -0.463 0.000 1.018 147 V CB -0.693 30.945 31.823 -0.308 0.000 0.641 147 V HN 0.568 nan 8.190 nan 0.000 0.445 148 W N 1.060 121.950 121.300 -0.684 0.000 2.408 148 W HA 0.012 4.672 4.660 0.001 0.000 0.311 148 W C -1.082 175.362 176.519 -0.125 0.000 1.190 148 W CA 0.730 57.853 57.345 -0.370 0.000 1.321 148 W CB -1.083 28.142 29.460 -0.392 0.000 1.143 148 W HN 0.278 nan 8.180 nan 0.000 0.501 152 L N 2.132 122.929 121.223 -0.710 0.000 2.064 152 L HA -0.281 4.059 4.340 0.001 0.000 0.216 152 L C 2.384 179.030 176.870 -0.374 0.000 1.077 152 L CA 2.552 57.011 54.840 -0.634 0.000 0.766 152 L CB -0.514 41.308 42.059 -0.394 0.000 0.890 152 L HN 0.371 nan 8.230 nan 0.000 0.435 153 K N -0.765 119.500 120.400 -0.224 0.000 2.209 153 K HA -0.247 4.074 4.320 0.001 0.000 0.204 153 K C 2.229 178.795 176.600 -0.056 0.000 1.048 153 K CA 1.238 57.455 56.287 -0.116 0.000 0.940 153 K CB -0.155 32.305 32.500 -0.068 0.000 0.729 153 K HN 0.249 nan 8.250 nan 0.000 0.451 154 Y N 0.982 121.149 120.300 -0.222 0.000 2.286 154 Y HA 0.030 4.580 4.550 0.001 0.000 0.293 154 Y C 1.803 177.584 175.900 -0.198 0.000 1.124 154 Y CA 0.882 58.892 58.100 -0.151 0.000 1.178 154 Y CB 0.013 38.432 38.460 -0.069 0.000 1.010 154 Y HN -0.055 nan 8.280 nan 0.000 0.536 155 R N 0.654 120.855 120.500 -0.499 0.000 2.120 155 R HA -0.177 4.163 4.340 0.001 0.000 0.234 155 R C 2.212 178.276 176.300 -0.393 0.000 1.123 155 R CA 1.554 57.299 56.100 -0.592 0.000 0.975 155 R CB -0.743 29.171 30.300 -0.643 0.000 0.866 155 R HN 0.561 nan 8.270 nan 0.000 0.446 156 Q N 0.265 119.898 119.800 -0.279 0.000 2.187 156 Q HA -0.033 4.307 4.340 0.001 0.000 0.199 156 Q C 0.027 175.941 176.000 -0.143 0.000 0.957 156 Q CA 0.735 56.425 55.803 -0.188 0.000 0.857 156 Q CB 0.391 29.045 28.738 -0.141 0.000 0.929 156 Q HN 0.384 nan 8.270 nan 0.000 0.453 160 D N 0.905 121.216 120.400 -0.149 0.000 2.327 160 D HA 0.066 4.706 4.640 0.001 0.000 0.205 160 D C 0.747 176.952 176.300 -0.158 0.000 0.989 160 D CA 0.103 54.033 54.000 -0.115 0.000 0.873 160 D CB 0.834 41.597 40.800 -0.062 0.000 0.955 160 D HN 0.252 nan 8.370 nan 0.000 0.515 161 I N 2.732 123.133 120.570 -0.280 0.000 3.089 161 I HA -0.183 3.987 4.170 0.001 0.000 0.321 161 I C 2.010 177.884 176.117 -0.404 0.000 1.222 161 I CA 0.729 61.706 61.300 -0.538 0.000 1.452 161 I CB 0.634 38.068 38.000 -0.943 0.000 1.321 161 I HN 0.086 nan 8.210 nan 0.000 0.539 162 T N 2.794 117.221 114.554 -0.213 0.000 3.040 162 T HA 0.010 4.360 4.350 0.001 0.000 0.252 162 T C 0.365 175.059 174.700 -0.011 0.000 1.064 162 T CA -0.537 61.533 62.100 -0.050 0.000 1.110 162 T CB -0.026 68.894 68.868 0.086 0.000 0.921 162 T HN 0.680 nan 8.240 nan 0.000 0.480 163 W N 1.412 122.675 121.300 -0.061 0.000 1.870 163 W HA 0.649 5.310 4.660 0.000 0.000 0.428 163 W C 0.073 176.517 176.519 -0.125 0.000 1.853 163 W CA -1.191 56.108 57.345 -0.078 0.000 2.054 163 W CB 0.373 29.798 29.460 -0.058 0.000 1.431 163 W HN 0.007 nan 8.180 nan 0.000 0.739 164 E N 0.884 121.111 120.200 0.045 0.000 2.115 164 E HA 0.339 4.689 4.350 0.001 0.000 0.282 164 E C -1.496 174.975 176.600 -0.214 0.000 0.987 164 E CA -0.591 55.736 56.400 -0.121 0.000 0.797 164 E CB 1.216 30.893 29.700 -0.038 0.000 1.086 164 E HN 0.397 nan 8.360 nan 0.000 0.397 165 V N 5.514 125.183 119.914 -0.410 0.000 2.370 165 V HA 0.166 4.286 4.120 0.001 0.000 0.283 165 V C -0.012 175.820 176.094 -0.437 0.000 1.023 165 V CA -0.782 61.176 62.300 -0.571 0.000 0.857 165 V CB 1.620 32.901 31.823 -0.904 0.000 0.985 165 V HN 0.503 nan 8.190 nan 0.000 0.443 166 V N 6.388 126.080 119.914 -0.370 0.000 2.427 166 V HA 0.236 4.356 4.120 0.001 0.000 0.268 166 V C -0.396 175.658 176.094 -0.067 0.000 1.046 166 V CA -0.359 61.867 62.300 -0.124 0.000 0.970 166 V CB 0.190 31.966 31.823 -0.078 0.000 1.001 166 V HN 0.672 nan 8.190 nan 0.000 0.476 167 Y N 5.444 125.814 120.300 0.116 0.000 2.316 167 Y HA 0.542 5.093 4.550 0.001 0.000 0.331 167 Y C 0.320 176.336 175.900 0.193 0.000 1.083 167 Y CA -0.345 57.871 58.100 0.193 0.000 1.206 167 Y CB 0.900 39.442 38.460 0.137 0.000 1.195 167 Y HN 0.422 nan 8.280 nan 0.000 0.497 168 L N 3.121 124.535 121.223 0.319 0.000 2.346 168 L HA 0.364 4.704 4.340 0.001 0.000 0.274 168 L C -0.483 176.504 176.870 0.195 0.000 1.007 168 L CA -1.029 53.941 54.840 0.216 0.000 0.818 168 L CB 1.592 43.742 42.059 0.152 0.000 1.284 168 L HN 0.516 nan 8.230 nan 0.000 0.424 169 D N 1.636 122.123 120.400 0.146 0.000 2.411 169 D HA 0.136 4.776 4.640 0.001 0.000 0.225 169 D C 1.041 177.396 176.300 0.091 0.000 1.156 169 D CA -0.096 53.978 54.000 0.123 0.000 0.874 169 D CB 1.800 42.661 40.800 0.101 0.000 1.034 169 D HN 0.719 nan 8.370 nan 0.000 0.502 170 G N 2.370 111.222 108.800 0.086 0.000 2.625 170 G HA2 -0.217 3.743 3.960 0.001 0.000 0.214 170 G HA3 -0.217 3.743 3.960 0.001 0.000 0.214 170 G C 1.405 176.332 174.900 0.045 0.000 1.132 170 G CA 1.187 46.321 45.100 0.055 0.000 0.782 170 G HN 0.559 nan 8.290 nan 0.000 0.538 171 T N -1.960 112.627 114.554 0.053 0.000 3.067 171 T HA 0.221 4.572 4.350 0.001 0.000 0.257 171 T C 1.252 175.973 174.700 0.036 0.000 1.105 171 T CA 0.018 62.142 62.100 0.041 0.000 1.104 171 T CB 0.198 69.093 68.868 0.046 0.000 0.925 171 T HN 0.166 nan 8.240 nan 0.000 0.498 172 K N 1.842 122.268 120.400 0.043 0.000 2.188 172 K HA 0.276 4.596 4.320 0.001 0.000 0.246 172 K C 0.581 177.201 176.600 0.033 0.000 1.026 172 K CA -0.211 56.100 56.287 0.040 0.000 0.871 172 K CB 0.240 32.768 32.500 0.047 0.000 1.042 172 K HN 0.245 nan 8.250 nan 0.000 0.509 173 S N 0.340 116.059 115.700 0.032 0.000 2.568 173 S HA -0.082 4.388 4.470 0.001 0.000 0.282 173 S C 1.210 175.831 174.600 0.036 0.000 1.338 173 S CA 0.005 58.222 58.200 0.029 0.000 1.045 173 S CB 0.799 64.018 63.200 0.030 0.000 0.873 173 S HN 0.659 nan 8.310 nan 0.000 0.516 174 E N 1.935 122.151 120.200 0.027 0.000 2.150 174 E HA -0.196 4.154 4.350 0.001 0.000 0.193 174 E C 1.673 178.310 176.600 0.061 0.000 0.985 174 E CA 1.617 58.034 56.400 0.028 0.000 0.814 174 E CB -0.061 29.640 29.700 0.002 0.000 0.752 174 E HN 0.921 nan 8.360 nan 0.000 0.466 175 E N -0.328 119.912 120.200 0.065 0.000 2.250 175 E HA -0.110 4.240 4.350 0.001 0.000 0.192 175 E C 1.387 178.073 176.600 0.143 0.000 0.986 175 E CA 0.939 57.415 56.400 0.126 0.000 0.849 175 E CB 0.014 29.763 29.700 0.081 0.000 0.797 175 E HN 0.104 nan 8.360 nan 0.000 0.482 176 D N 1.167 121.616 120.400 0.082 0.000 2.117 176 D HA -0.068 4.572 4.640 0.001 0.000 0.198 176 D C 1.955 178.288 176.300 0.054 0.000 0.982 176 D CA 0.916 54.950 54.000 0.057 0.000 0.828 176 D CB -0.075 40.751 40.800 0.043 0.000 0.967 176 D HN 0.168 nan 8.370 nan 0.000 0.464 177 L N -0.211 121.052 121.223 0.067 0.000 2.046 177 L HA -0.152 4.188 4.340 0.001 0.000 0.208 177 L C 2.241 179.146 176.870 0.057 0.000 1.077 177 L CA 0.746 55.618 54.840 0.052 0.000 0.747 177 L CB -0.385 41.705 42.059 0.052 0.000 0.896 177 L HN 0.054 nan 8.230 nan 0.000 0.432 178 F N 0.741 120.667 119.950 -0.040 0.000 2.095 178 F HA -0.238 4.289 4.527 0.001 0.000 0.298 178 F C 2.116 177.908 175.800 -0.013 0.000 1.104 178 F CA 1.613 59.581 58.000 -0.053 0.000 1.232 178 F CB -0.380 38.573 39.000 -0.079 0.000 0.987 178 F HN -0.118 nan 8.300 nan 0.000 0.475 179 L N 0.062 121.117 121.223 -0.281 0.000 2.093 179 L HA -0.209 4.132 4.340 0.001 0.000 0.208 179 L C 2.686 179.460 176.870 -0.161 0.000 1.085 179 L CA 1.700 56.353 54.840 -0.312 0.000 0.755 179 L CB -0.906 41.090 42.059 -0.104 0.000 0.904 179 L HN 0.304 nan 8.230 nan 0.000 0.435 180 Q N -0.013 119.735 119.800 -0.086 0.000 2.124 180 Q HA -0.182 4.158 4.340 0.001 0.000 0.202 180 Q C 2.128 178.096 176.000 -0.053 0.000 0.977 180 Q CA 1.813 57.592 55.803 -0.039 0.000 0.850 180 Q CB 0.127 28.866 28.738 0.002 0.000 0.901 180 Q HN 0.370 nan 8.270 nan 0.000 0.429 181 V N -0.127 119.706 119.914 -0.135 0.000 2.446 181 V HA -0.200 3.921 4.120 0.001 0.000 0.244 181 V C 1.898 177.936 176.094 -0.094 0.000 1.039 181 V CA 1.595 63.764 62.300 -0.218 0.000 1.045 181 V CB -0.789 30.767 31.823 -0.445 0.000 0.681 181 V HN 0.454 nan 8.190 nan 0.000 0.459 182 Y N 1.336 121.421 120.300 -0.359 0.000 2.165 182 Y HA -0.302 4.249 4.550 0.001 0.000 0.286 182 Y C 2.646 178.424 175.900 -0.204 0.000 1.155 182 Y CA 2.122 60.000 58.100 -0.370 0.000 1.164 182 Y CB 0.153 38.142 38.460 -0.786 0.000 0.978 182 Y HN 0.360 nan 8.280 nan 0.000 0.513 183 E N -0.296 119.800 120.200 -0.172 0.000 2.031 183 E HA -0.272 4.079 4.350 0.001 0.000 0.193 183 E C 1.796 178.321 176.600 -0.125 0.000 0.994 183 E CA 1.360 57.653 56.400 -0.180 0.000 0.800 183 E CB -0.316 29.331 29.700 -0.088 0.000 0.752 183 E HN 0.436 nan 8.360 nan 0.000 0.447 184 D N 0.556 120.938 120.400 -0.030 0.000 2.133 184 D HA -0.173 4.467 4.640 0.001 0.000 0.195 184 D C 1.792 178.119 176.300 0.044 0.000 0.997 184 D CA 0.757 54.786 54.000 0.049 0.000 0.840 184 D CB -0.031 40.874 40.800 0.175 0.000 0.947 184 D HN -0.008 nan 8.370 nan 0.000 0.452 185 L N 0.306 121.545 121.223 0.025 0.000 2.131 185 L HA -0.024 4.316 4.340 0.001 0.000 0.210 185 L C 2.144 178.916 176.870 -0.164 0.000 1.092 185 L CA 1.147 55.983 54.840 -0.008 0.000 0.759 185 L CB -0.383 41.695 42.059 0.032 0.000 0.903 185 L HN 0.253 nan 8.230 nan 0.000 0.435 186 I N -1.905 118.535 120.570 -0.216 0.000 3.030 186 I HA -0.147 4.024 4.170 0.001 0.000 0.270 186 I C 1.481 177.510 176.117 -0.148 0.000 1.211 186 I CA 0.391 61.553 61.300 -0.230 0.000 1.479 186 I CB -0.195 37.619 38.000 -0.311 0.000 1.105 186 I HN 0.267 nan 8.210 nan 0.000 0.447 187 Q N 0.502 120.241 119.800 -0.102 0.000 2.280 187 Q HA 0.045 4.385 4.340 0.001 0.000 0.202 187 Q C 1.196 177.181 176.000 -0.025 0.000 0.903 187 Q CA 0.261 56.032 55.803 -0.054 0.000 0.948 187 Q CB 0.487 29.206 28.738 -0.031 0.000 1.058 187 Q HN 0.384 nan 8.270 nan 0.000 0.493 188 E N -0.437 119.735 120.200 -0.046 0.000 2.399 188 E HA 0.102 4.452 4.350 0.001 0.000 0.206 188 E C 1.498 178.037 176.600 -0.100 0.000 0.812 188 E CA 0.157 56.557 56.400 -0.001 0.000 1.138 188 E CB 0.456 30.218 29.700 0.104 0.000 1.140 188 E HN 0.272 nan 8.360 nan 0.000 0.536 189 L N 0.965 122.051 121.223 -0.228 0.000 2.395 189 L HA 0.076 4.416 4.340 0.001 0.000 0.218 189 L C 2.312 179.107 176.870 -0.126 0.000 1.130 189 L CA 0.602 55.288 54.840 -0.257 0.000 0.826 189 L CB -0.247 41.631 42.059 -0.303 0.000 0.941 189 L HN 0.035 nan 8.230 nan 0.000 0.451 190 A N 0.244 123.007 122.820 -0.095 0.000 1.898 190 A HA -0.165 4.155 4.320 0.001 0.000 0.216 190 A C 1.857 179.421 177.584 -0.033 0.000 1.181 190 A CA 1.139 53.140 52.037 -0.059 0.000 0.620 190 A CB -0.210 18.759 19.000 -0.051 0.000 0.819 190 A HN 0.262 nan 8.150 nan 0.000 0.442 191 K N 0.302 120.690 120.400 -0.020 0.000 2.836 191 K HA 0.084 4.405 4.320 0.001 0.000 0.236 191 K C -0.195 176.416 176.600 0.018 0.000 1.015 191 K CA 0.134 56.424 56.287 0.006 0.000 1.194 191 K CB 0.005 32.520 32.500 0.026 0.000 1.002 191 K HN 0.460 nan 8.250 nan 0.000 0.479 192 Q N 0.000 119.800 119.800 0.000 0.000 2.315 192 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 192 Q CA 0.000 55.811 55.803 0.014 0.000 1.022 192 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 192 Q HN 0.000 nan 8.270 nan 0.000 0.481