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 1c39_1_A DATA FIRST_RESID 3 DATA SEQUENCE EKTcDLVGEK GKESEKELAL LKRLTPLFQK SFESTVGQSP DMYSYVFRVc DATA SEQUENCE REAGQHSSGA GLVQIQKSNG KETVVGRFNE TQIFQGSNWI MLIYKGGDEY DATA SEQUENCE DNHcGREQRR AVVMIScNRH TLADNFNPVS EERGKVQDcF YLFEMDSSLA DATA SEQUENCE cS 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.681 176.600 0.135 0.000 1.382 3 E CA 0.000 56.437 56.400 0.062 0.000 0.976 3 E CB 0.000 29.737 29.700 0.062 0.000 0.812 4 K N -0.365 120.092 120.400 0.095 0.000 2.262 4 K HA 0.110 4.430 4.320 0.000 0.000 0.200 4 K C 0.813 177.405 176.600 -0.013 0.000 1.049 4 K CA 0.867 57.187 56.287 0.054 0.000 0.979 4 K CB 0.431 32.938 32.500 0.012 0.000 0.773 4 K HN 0.332 nan 8.250 nan 0.000 0.474 5 T N -1.047 113.528 114.554 0.034 0.000 2.773 5 T HA 0.249 4.599 4.350 0.000 0.000 0.278 5 T C -0.689 174.078 174.700 0.111 0.000 1.011 5 T CA -0.913 61.124 62.100 -0.105 0.000 1.014 5 T CB 0.838 69.642 68.868 -0.107 0.000 1.293 5 T HN 0.069 nan 8.240 nan 0.000 0.554 6 c N 2.625 121.230 118.600 0.009 0.000 2.611 6 c HA 0.340 4.910 4.570 0.000 0.000 0.416 6 c C 0.255 174.439 174.090 0.155 0.000 1.366 6 c CA -0.020 56.416 56.329 0.179 0.000 1.761 6 c CB -0.801 41.785 42.510 0.127 0.000 2.619 6 c HN 0.754 nan 8.230 nan 0.000 0.606 7 D N 2.205 122.698 120.400 0.154 0.000 2.308 7 D HA 0.577 5.217 4.640 0.000 0.000 0.242 7 D C -0.553 175.806 176.300 0.099 0.000 1.059 7 D CA -0.200 53.857 54.000 0.095 0.000 0.830 7 D CB 0.816 41.646 40.800 0.050 0.000 1.161 7 D HN 0.392 nan 8.370 nan 0.000 0.494 8 L N 1.970 123.246 121.223 0.088 0.000 2.387 8 L HA 0.461 4.801 4.340 0.000 0.000 0.266 8 L C 0.589 177.500 176.870 0.067 0.000 1.059 8 L CA -1.337 53.556 54.840 0.089 0.000 0.801 8 L CB 1.584 43.695 42.059 0.087 0.000 1.223 8 L HN 0.104 nan 8.230 nan 0.000 0.456 9 V N 1.312 121.266 119.914 0.067 0.000 2.740 9 V HA 0.559 4.679 4.120 0.000 0.000 0.303 9 V C 0.398 176.517 176.094 0.041 0.000 1.054 9 V CA 0.972 63.302 62.300 0.051 0.000 1.106 9 V CB 0.584 32.437 31.823 0.050 0.000 0.957 9 V HN 0.941 nan 8.190 nan 0.000 0.486 10 G N 4.591 113.410 108.800 0.032 0.000 2.906 10 G HA2 -0.043 3.917 3.960 0.000 0.000 0.686 10 G HA3 -0.043 3.917 3.960 0.000 0.000 0.686 10 G C -0.685 174.230 174.900 0.025 0.000 1.170 10 G CA -0.122 44.994 45.100 0.027 0.000 0.775 10 G HN 1.269 nan 8.290 nan 0.000 0.630 11 E N 1.177 121.389 120.200 0.020 0.000 2.437 11 E HA 0.285 4.635 4.350 0.000 0.000 0.263 11 E C 0.993 177.605 176.600 0.020 0.000 1.030 11 E CA -0.049 56.362 56.400 0.018 0.000 0.934 11 E CB 0.480 30.188 29.700 0.014 0.000 0.943 11 E HN 0.630 nan 8.360 nan 0.000 0.444 12 K N 2.517 122.929 120.400 0.020 0.000 2.473 12 K HA 0.010 4.330 4.320 0.000 0.000 0.277 12 K C 0.642 177.253 176.600 0.019 0.000 1.052 12 K CA 1.213 57.513 56.287 0.021 0.000 1.114 12 K CB -0.524 31.988 32.500 0.020 0.000 0.869 12 K HN 0.761 nan 8.250 nan 0.000 0.481 13 G N 3.956 112.768 108.800 0.021 0.000 2.259 13 G HA2 -0.227 3.733 3.960 0.000 0.000 0.217 13 G HA3 -0.227 3.733 3.960 0.000 0.000 0.217 13 G C 0.417 175.327 174.900 0.017 0.000 1.001 13 G CA 0.061 45.171 45.100 0.018 0.000 0.627 13 G HN 0.630 nan 8.290 nan 0.000 0.501 14 K N 1.134 121.545 120.400 0.018 0.000 2.576 14 K HA 0.291 4.611 4.320 0.000 0.000 0.209 14 K C 0.129 176.742 176.600 0.022 0.000 1.049 14 K CA -0.118 56.179 56.287 0.018 0.000 1.140 14 K CB 0.539 33.048 32.500 0.016 0.000 0.871 14 K HN 0.513 nan 8.250 nan 0.000 0.479 15 E N 0.860 121.076 120.200 0.026 0.000 2.283 15 E HA 0.113 4.463 4.350 0.000 0.000 0.267 15 E C -0.454 176.165 176.600 0.031 0.000 1.045 15 E CA -0.426 55.993 56.400 0.033 0.000 0.884 15 E CB 1.397 31.120 29.700 0.040 0.000 1.106 15 E HN -0.079 nan 8.360 nan 0.000 0.408 16 S N 1.470 117.191 115.700 0.036 0.000 2.516 16 S HA -0.031 4.439 4.470 0.000 0.000 0.282 16 S C 0.932 175.552 174.600 0.034 0.000 1.286 16 S CA -0.400 57.819 58.200 0.033 0.000 1.066 16 S CB 0.412 63.635 63.200 0.038 0.000 0.884 16 S HN 0.420 nan 8.310 nan 0.000 0.491 17 E N 4.549 124.764 120.200 0.025 0.000 2.204 17 E HA -0.103 4.247 4.350 0.000 0.000 0.195 17 E C 1.647 178.262 176.600 0.025 0.000 0.990 17 E CA 1.127 57.541 56.400 0.023 0.000 0.821 17 E CB -0.025 29.684 29.700 0.016 0.000 0.750 17 E HN 0.715 nan 8.360 nan 0.000 0.477 18 K N 0.728 121.143 120.400 0.026 0.000 2.025 18 K HA -0.108 4.212 4.320 0.000 0.000 0.207 18 K C 2.145 178.770 176.600 0.043 0.000 1.049 18 K CA 1.057 57.360 56.287 0.027 0.000 0.933 18 K CB -0.048 32.468 32.500 0.026 0.000 0.714 18 K HN 0.142 nan 8.250 nan 0.000 0.438 19 E N 0.993 121.228 120.200 0.058 0.000 2.077 19 E HA -0.162 4.188 4.350 0.000 0.000 0.193 19 E C 2.175 178.818 176.600 0.073 0.000 0.989 19 E CA 0.877 57.324 56.400 0.078 0.000 0.800 19 E CB -0.127 29.627 29.700 0.091 0.000 0.746 19 E HN 0.219 nan 8.360 nan 0.000 0.452 20 L N 0.728 121.989 121.223 0.062 0.000 2.012 20 L HA -0.224 4.116 4.340 0.000 0.000 0.210 20 L C 2.633 179.535 176.870 0.055 0.000 1.073 20 L CA 1.194 56.071 54.840 0.063 0.000 0.748 20 L CB -0.509 41.580 42.059 0.050 0.000 0.891 20 L HN 0.145 nan 8.230 nan 0.000 0.431 21 A N -0.264 122.579 122.820 0.038 0.000 1.933 21 A HA -0.166 4.154 4.320 0.000 0.000 0.218 21 A C 2.256 179.854 177.584 0.023 0.000 1.175 21 A CA 1.381 53.431 52.037 0.023 0.000 0.628 21 A CB -0.626 18.381 19.000 0.011 0.000 0.814 21 A HN 0.368 nan 8.150 nan 0.000 0.444 22 L N -0.691 120.553 121.223 0.034 0.000 2.093 22 L HA -0.144 4.196 4.340 0.000 0.000 0.208 22 L C 2.530 179.437 176.870 0.061 0.000 1.085 22 L CA 0.858 55.717 54.840 0.033 0.000 0.755 22 L CB -0.376 41.704 42.059 0.035 0.000 0.904 22 L HN 0.395 nan 8.230 nan 0.000 0.435 23 L N -0.458 120.825 121.223 0.100 0.000 2.046 23 L HA -0.246 4.094 4.340 0.000 0.000 0.208 23 L C 2.606 179.563 176.870 0.144 0.000 1.077 23 L CA 1.455 56.403 54.840 0.180 0.000 0.747 23 L CB -0.476 41.704 42.059 0.202 0.000 0.896 23 L HN 0.231 nan 8.230 nan 0.000 0.432 24 K N -0.238 120.202 120.400 0.066 0.000 2.057 24 K HA -0.223 4.097 4.320 0.000 0.000 0.207 24 K C 2.220 178.773 176.600 -0.078 0.000 1.049 24 K CA 1.238 57.517 56.287 -0.014 0.000 0.931 24 K CB -0.224 32.273 32.500 -0.005 0.000 0.714 24 K HN 0.180 nan 8.250 nan 0.000 0.440 25 R N 1.177 121.653 120.500 -0.040 0.000 2.120 25 R HA -0.081 4.260 4.340 0.000 0.000 0.234 25 R C 1.636 177.888 176.300 -0.079 0.000 1.123 25 R CA 1.058 57.126 56.100 -0.054 0.000 0.975 25 R CB -0.041 30.241 30.300 -0.030 0.000 0.866 25 R HN 0.168 nan 8.270 nan 0.000 0.446 26 L N 0.168 121.353 121.223 -0.063 0.000 2.611 26 L HA 0.064 4.404 4.340 0.000 0.000 0.229 26 L C 1.544 178.213 176.870 -0.335 0.000 1.137 26 L CA 0.062 54.868 54.840 -0.058 0.000 0.901 26 L CB 0.135 42.266 42.059 0.120 0.000 1.098 26 L HN 0.181 nan 8.230 nan 0.000 0.456 27 T N 0.691 114.862 114.554 -0.638 0.000 2.685 27 T HA -0.145 4.205 4.350 0.000 0.000 0.268 27 T C -0.477 173.770 174.700 -0.755 0.000 1.034 27 T CA 1.461 62.815 62.100 -1.244 0.000 1.149 27 T CB -0.963 67.474 68.868 -0.718 0.000 0.860 27 T HN 0.260 nan 8.240 nan 0.000 0.449 28 P HA 0.026 nan 4.420 nan 0.000 0.221 28 P C 1.189 178.432 177.300 -0.094 0.000 1.145 28 P CA 0.831 63.824 63.100 -0.179 0.000 0.795 28 P CB -0.229 31.410 31.700 -0.102 0.000 0.775 29 L N -3.466 117.725 121.223 -0.053 0.000 2.446 29 L HA 0.013 4.354 4.340 0.000 0.000 0.219 29 L C 1.940 178.923 176.870 0.188 0.000 1.116 29 L CA 0.291 55.200 54.840 0.114 0.000 0.844 29 L CB -0.788 41.388 42.059 0.194 0.000 0.970 29 L HN -0.091 nan 8.230 nan 0.000 0.457 30 F N 1.723 121.632 119.950 -0.068 0.000 2.087 30 F HA -0.292 4.235 4.527 0.000 0.000 0.299 30 F C 2.802 178.509 175.800 -0.155 0.000 1.100 30 F CA 1.424 59.351 58.000 -0.122 0.000 1.226 30 F CB -1.151 37.783 39.000 -0.110 0.000 0.983 30 F HN 0.347 nan 8.300 nan 0.000 0.479 31 Q N 1.486 121.326 119.800 0.067 0.000 2.482 31 Q HA -0.070 4.270 4.340 0.000 0.000 0.209 31 Q C 0.023 175.945 176.000 -0.130 0.000 0.961 31 Q CA 0.528 56.307 55.803 -0.040 0.000 0.945 31 Q CB -0.266 28.450 28.738 -0.036 0.000 1.012 31 Q HN 0.340 nan 8.270 nan 0.000 0.515 32 K N 0.537 120.828 120.400 -0.182 0.000 2.090 32 K HA 0.457 4.777 4.320 0.000 0.000 0.249 32 K C -0.746 175.496 176.600 -0.597 0.000 0.995 32 K CA -0.434 55.608 56.287 -0.407 0.000 0.914 32 K CB 1.443 33.644 32.500 -0.497 0.000 1.057 32 K HN -0.054 nan 8.250 nan 0.000 0.462 33 S N 0.849 116.063 115.700 -0.809 0.000 2.541 33 S HA 0.675 5.146 4.470 0.000 0.000 0.280 33 S C -1.717 172.351 174.600 -0.886 0.000 1.112 33 S CA -0.762 57.040 58.200 -0.662 0.000 0.925 33 S CB 0.409 63.409 63.200 -0.333 0.000 1.067 33 S HN 0.400 nan 8.310 nan 0.000 0.479 34 F N 2.187 122.010 119.950 -0.211 0.000 2.556 34 F HA 0.651 5.178 4.527 0.000 0.000 0.314 34 F C 0.013 175.732 175.800 -0.134 0.000 1.106 34 F CA -0.683 57.207 58.000 -0.183 0.000 0.911 34 F CB 2.053 40.838 39.000 -0.359 0.000 1.190 34 F HN 0.611 nan 8.300 nan 0.000 0.448 35 E N 0.600 120.966 120.200 0.278 0.000 2.408 35 E HA 0.756 5.106 4.350 0.000 0.000 0.275 35 E C -1.622 175.282 176.600 0.508 0.000 0.935 35 E CA -0.847 55.770 56.400 0.361 0.000 0.775 35 E CB 2.336 32.160 29.700 0.207 0.000 1.277 35 E HN 0.416 nan 8.360 nan 0.000 0.455 36 S N 0.813 116.830 115.700 0.529 0.000 2.562 36 S HA 0.528 4.998 4.470 0.000 0.000 0.274 36 S C -1.438 173.380 174.600 0.365 0.000 1.160 36 S CA -0.606 57.840 58.200 0.410 0.000 0.933 36 S CB 1.386 64.804 63.200 0.364 0.000 1.100 36 S HN 0.551 nan 8.310 nan 0.000 0.468 37 T N 3.950 118.654 114.554 0.250 0.000 2.794 37 T HA 0.702 5.052 4.350 0.000 0.000 0.280 37 T C -0.215 174.600 174.700 0.191 0.000 0.987 37 T CA -0.485 61.739 62.100 0.206 0.000 0.993 37 T CB 1.046 69.993 68.868 0.133 0.000 0.939 37 T HN 0.950 nan 8.240 nan 0.000 0.449 38 V N -0.315 119.730 119.914 0.219 0.000 3.159 38 V HA 1.052 5.172 4.120 0.000 0.000 0.308 38 V C 0.144 176.314 176.094 0.126 0.000 1.190 38 V CA -0.468 61.940 62.300 0.179 0.000 1.037 38 V CB 1.090 33.050 31.823 0.229 0.000 1.060 38 V HN 1.347 nan 8.190 nan 0.000 0.437 39 G N 1.336 110.179 108.800 0.072 0.000 2.787 39 G HA2 0.215 4.175 3.960 0.000 0.000 0.685 39 G HA3 0.215 4.175 3.960 0.000 0.000 0.685 39 G C -0.788 174.086 174.900 -0.042 0.000 1.437 39 G CA 0.030 45.135 45.100 0.008 0.000 0.872 39 G HN 1.757 nan 8.290 nan 0.000 0.566 40 Q N -0.337 119.427 119.800 -0.060 0.000 2.351 40 Q HA 0.747 5.087 4.340 0.000 0.000 0.273 40 Q C 0.225 176.169 176.000 -0.093 0.000 1.077 40 Q CA -0.547 55.220 55.803 -0.061 0.000 0.843 40 Q CB 1.475 30.194 28.738 -0.033 0.000 1.367 40 Q HN 0.859 nan 8.270 nan 0.000 0.449 41 S N 2.647 118.300 115.700 -0.078 0.000 2.554 41 S HA 0.054 4.524 4.470 0.000 0.000 0.290 41 S C -1.536 173.025 174.600 -0.064 0.000 1.309 41 S CA -0.291 57.862 58.200 -0.079 0.000 1.047 41 S CB 0.020 63.191 63.200 -0.050 0.000 0.828 41 S HN 0.562 nan 8.310 nan 0.000 0.509 42 P HA 0.254 nan 4.420 nan 0.000 0.253 42 P C -0.742 176.467 177.300 -0.152 0.000 1.459 42 P CA 0.054 63.109 63.100 -0.076 0.000 0.908 42 P CB 0.147 31.828 31.700 -0.032 0.000 1.470 43 D N 0.254 120.509 120.400 -0.241 0.000 2.772 43 D HA 0.157 4.798 4.640 0.000 0.000 0.272 43 D C 0.187 175.965 176.300 -0.869 0.000 1.314 43 D CA -0.132 53.534 54.000 -0.556 0.000 0.835 43 D CB 0.140 40.768 40.800 -0.286 0.000 1.080 43 D HN 0.240 nan 8.370 nan 0.000 0.482 44 M N 1.021 120.294 119.600 -0.545 0.000 2.162 44 M HA 0.263 4.744 4.480 0.000 0.000 0.356 44 M C -1.275 174.781 176.300 -0.407 0.000 1.303 44 M CA 0.006 55.091 55.300 -0.358 0.000 1.116 44 M CB 0.479 32.989 32.600 -0.149 0.000 1.632 44 M HN -0.053 nan 8.290 nan 0.000 0.469 45 Y N 1.573 121.868 120.300 -0.008 0.000 2.570 45 Y HA 0.517 5.067 4.550 0.000 0.000 0.345 45 Y C -0.215 175.614 175.900 -0.119 0.000 1.014 45 Y CA -1.063 56.961 58.100 -0.127 0.000 1.063 45 Y CB 2.196 40.478 38.460 -0.297 0.000 1.272 45 Y HN 0.553 nan 8.280 nan 0.000 0.477 46 S N 1.344 117.040 115.700 -0.006 0.000 2.596 46 S HA 0.501 4.971 4.470 0.000 0.000 0.318 46 S C -1.761 172.818 174.600 -0.036 0.000 1.097 46 S CA -0.484 57.744 58.200 0.048 0.000 1.080 46 S CB 0.003 63.244 63.200 0.068 0.000 0.991 46 S HN 0.503 nan 8.310 nan 0.000 0.471 47 Y N 3.167 123.638 120.300 0.285 0.000 2.326 47 Y HA 0.522 5.073 4.550 0.000 0.000 0.337 47 Y C 0.088 176.162 175.900 0.290 0.000 1.023 47 Y CA -0.681 57.603 58.100 0.307 0.000 1.143 47 Y CB 1.471 40.218 38.460 0.477 0.000 1.183 47 Y HN 0.328 nan 8.280 nan 0.000 0.485 48 V N 5.525 125.619 119.914 0.301 0.000 2.409 48 V HA 0.316 4.436 4.120 0.000 0.000 0.291 48 V C -0.960 175.221 176.094 0.145 0.000 1.020 48 V CA -0.910 61.493 62.300 0.171 0.000 0.848 48 V CB 1.204 33.080 31.823 0.089 0.000 0.990 48 V HN 0.536 nan 8.190 nan 0.000 0.430 49 F N 5.903 125.743 119.950 -0.183 0.000 2.520 49 F HA 0.809 5.337 4.527 0.000 0.000 0.322 49 F C -0.236 175.529 175.800 -0.058 0.000 1.103 49 F CA -0.850 57.016 58.000 -0.224 0.000 0.926 49 F CB 1.528 40.122 39.000 -0.677 0.000 1.154 49 F HN 0.392 nan 8.300 nan 0.000 0.453 50 R N 4.064 124.202 120.500 -0.604 0.000 2.725 50 R HA 0.608 4.948 4.340 0.000 0.000 0.277 50 R C -1.765 174.136 176.300 -0.665 0.000 0.987 50 R CA -1.250 54.481 56.100 -0.614 0.000 0.901 50 R CB 2.491 32.587 30.300 -0.338 0.000 1.207 50 R HN 0.470 nan 8.270 nan 0.000 0.463 51 V N 2.087 121.704 119.914 -0.494 0.000 2.368 51 V HA 0.051 4.171 4.120 0.000 0.000 0.266 51 V C 0.572 176.405 176.094 -0.435 0.000 1.045 51 V CA -0.430 61.727 62.300 -0.238 0.000 0.899 51 V CB 0.749 32.586 31.823 0.022 0.000 1.006 51 V HN 1.051 nan 8.190 nan 0.000 0.470 52 c N 4.531 122.867 118.600 -0.440 0.000 4.297 52 c HA -0.134 4.436 4.570 0.000 0.000 0.290 52 c C 0.875 174.157 174.090 -1.346 0.000 1.444 52 c CA 0.484 56.274 56.329 -0.899 0.000 1.982 52 c CB -2.538 39.329 42.510 -1.073 0.000 1.276 52 c HN 0.881 nan 8.230 nan 0.000 0.797 53 R N -0.029 119.774 120.500 -1.162 0.000 2.808 53 R HA 0.544 4.884 4.340 0.000 0.000 0.272 53 R C -0.325 175.611 176.300 -0.606 0.000 0.995 53 R CA -0.803 54.760 56.100 -0.896 0.000 0.917 53 R CB 0.829 30.845 30.300 -0.474 0.000 1.217 53 R HN 0.337 nan 8.270 nan 0.000 0.471 54 E N 0.863 120.923 120.200 -0.233 0.000 2.417 54 E HA 0.138 4.488 4.350 0.000 0.000 0.261 54 E C 0.009 176.588 176.600 -0.034 0.000 1.000 54 E CA 0.448 56.883 56.400 0.058 0.000 0.919 54 E CB 0.801 30.550 29.700 0.082 0.000 0.955 54 E HN 0.638 nan 8.360 nan 0.000 0.455 55 A N 3.835 126.658 122.820 0.006 0.000 2.382 55 A HA 0.407 4.727 4.320 0.000 0.000 0.228 55 A C 0.873 178.463 177.584 0.010 0.000 1.217 55 A CA 0.397 52.423 52.037 -0.017 0.000 0.923 55 A CB 0.274 19.273 19.000 -0.003 0.000 0.979 55 A HN 0.608 nan 8.150 nan 0.000 0.515 56 G N -1.346 107.470 108.800 0.027 0.000 2.671 56 G HA2 0.478 4.438 3.960 0.000 0.000 0.275 56 G HA3 0.478 4.438 3.960 0.000 0.000 0.275 56 G C 0.029 174.939 174.900 0.015 0.000 1.368 56 G CA -0.213 44.910 45.100 0.039 0.000 1.044 56 G HN 0.176 nan 8.290 nan 0.000 0.543 57 Q N -0.998 118.813 119.800 0.018 0.000 2.135 57 Q HA 0.172 4.512 4.340 0.000 0.000 0.222 57 Q C -0.082 175.743 176.000 -0.291 0.000 0.808 57 Q CA -0.098 55.636 55.803 -0.115 0.000 1.049 57 Q CB 0.744 29.387 28.738 -0.158 0.000 1.168 57 Q HN 0.616 nan 8.270 nan 0.000 0.483 58 H N -0.569 118.492 119.070 -0.015 0.000 2.767 58 H HA 0.187 4.743 4.556 0.000 0.000 0.260 58 H C 0.093 175.408 175.328 -0.022 0.000 1.172 58 H CA -0.150 55.887 56.048 -0.018 0.000 1.048 58 H CB 1.121 30.871 29.762 -0.020 0.000 1.697 58 H HN 0.077 nan 8.280 nan 0.000 0.606 59 S N 0.875 116.601 115.700 0.044 0.000 3.521 59 S HA -0.190 4.280 4.470 0.000 0.000 0.362 59 S C 1.515 176.119 174.600 0.006 0.000 1.044 59 S CA 0.853 59.066 58.200 0.021 0.000 1.091 59 S CB -1.540 61.664 63.200 0.007 0.000 0.908 59 S HN 0.713 nan 8.310 nan 0.000 0.473 60 S N -0.280 115.422 115.700 0.005 0.000 2.575 60 S HA 0.466 4.936 4.470 0.000 0.000 0.215 60 S C 1.457 175.972 174.600 -0.142 0.000 0.966 60 S CA 0.551 58.722 58.200 -0.049 0.000 0.911 60 S CB 0.499 63.680 63.200 -0.032 0.000 0.780 60 S HN 2.097 nan 8.310 nan 0.000 0.514 61 G N 0.988 109.692 108.800 -0.161 0.000 2.142 61 G HA2 -0.038 3.922 3.960 0.000 0.000 0.225 61 G HA3 -0.038 3.922 3.960 0.000 0.000 0.225 61 G C 0.146 174.795 174.900 -0.418 0.000 1.015 61 G CA -0.274 44.555 45.100 -0.451 0.000 0.716 61 G HN 1.210 nan 8.290 nan 0.000 0.508 62 A N 0.008 122.767 122.820 -0.103 0.000 2.454 62 A HA 0.672 4.992 4.320 0.000 0.000 0.260 62 A C 1.563 179.184 177.584 0.060 0.000 1.106 62 A CA 1.212 53.219 52.037 -0.051 0.000 0.780 62 A CB 0.731 19.726 19.000 -0.008 0.000 1.044 62 A HN 1.497 nan 8.150 nan 0.000 0.498 63 G N 1.244 110.000 108.800 -0.074 0.000 2.662 63 G HA2 0.394 4.354 3.960 0.000 0.000 0.212 63 G HA3 0.394 4.354 3.960 0.000 0.000 0.212 63 G C 0.153 175.165 174.900 0.187 0.000 1.141 63 G CA 0.313 45.322 45.100 -0.152 0.000 0.797 63 G HN 0.681 nan 8.290 nan 0.000 0.531 64 L N 0.932 122.259 121.223 0.174 0.000 2.588 64 L HA 0.546 4.887 4.340 0.000 0.000 0.263 64 L C -1.071 175.860 176.870 0.101 0.000 0.935 64 L CA -1.037 53.925 54.840 0.203 0.000 0.891 64 L CB 2.318 44.503 42.059 0.209 0.000 1.318 64 L HN 0.002 nan 8.230 nan 0.000 0.409 65 V N 1.183 121.158 119.914 0.103 0.000 3.001 65 V HA 0.646 4.766 4.120 0.000 0.000 0.314 65 V C -1.109 175.020 176.094 0.057 0.000 1.099 65 V CA -0.628 61.703 62.300 0.052 0.000 0.989 65 V CB 1.836 33.679 31.823 0.034 0.000 1.040 65 V HN 0.886 nan 8.190 nan 0.000 0.434 66 Q N 1.837 121.599 119.800 -0.064 0.000 2.330 66 Q HA 0.646 4.986 4.340 0.000 0.000 0.269 66 Q C -1.740 174.165 176.000 -0.159 0.000 1.022 66 Q CA -0.699 54.942 55.803 -0.269 0.000 0.796 66 Q CB 2.072 30.578 28.738 -0.387 0.000 1.271 66 Q HN 0.892 nan 8.270 nan 0.000 0.450 67 I N 3.759 124.257 120.570 -0.120 0.000 2.355 67 I HA 0.183 4.353 4.170 0.000 0.000 0.288 67 I C -0.414 175.752 176.117 0.081 0.000 0.999 67 I CA -0.724 60.574 61.300 -0.003 0.000 1.163 67 I CB 1.831 39.840 38.000 0.015 0.000 1.316 67 I HN 0.559 nan 8.210 nan 0.000 0.454 68 Q N 5.940 125.816 119.800 0.126 0.000 2.301 68 Q HA 0.039 4.379 4.340 0.000 0.000 0.262 68 Q C 1.003 177.043 176.000 0.067 0.000 1.168 68 Q CA 0.033 55.936 55.803 0.167 0.000 0.908 68 Q CB 0.543 29.368 28.738 0.146 0.000 1.348 68 Q HN 0.339 nan 8.270 nan 0.000 0.441 69 K N 0.961 121.380 120.400 0.032 0.000 2.103 69 K HA -0.155 4.166 4.320 0.000 0.000 0.207 69 K C 1.563 178.166 176.600 0.004 0.000 1.048 69 K CA 1.259 57.552 56.287 0.011 0.000 0.930 69 K CB -0.121 32.375 32.500 -0.008 0.000 0.716 69 K HN 0.451 nan 8.250 nan 0.000 0.444 70 S N 2.137 117.832 115.700 -0.008 0.000 2.359 70 S HA -0.150 4.321 4.470 0.000 0.000 0.223 70 S C 1.323 175.929 174.600 0.011 0.000 1.039 70 S CA 1.811 60.009 58.200 -0.004 0.000 1.042 70 S CB -0.289 62.904 63.200 -0.011 0.000 0.915 70 S HN 0.511 nan 8.310 nan 0.000 0.439 71 N N -0.092 118.621 118.700 0.022 0.000 2.235 71 N HA 0.202 4.942 4.740 0.000 0.000 0.231 71 N C 0.715 176.243 175.510 0.031 0.000 1.177 71 N CA 0.618 53.683 53.050 0.026 0.000 0.874 71 N CB 0.051 38.555 38.487 0.029 0.000 1.097 71 N HN 0.408 nan 8.380 nan 0.000 0.518 72 G N 1.171 109.990 108.800 0.033 0.000 2.321 72 G HA2 -0.309 3.651 3.960 0.000 0.000 0.287 72 G HA3 -0.309 3.651 3.960 0.000 0.000 0.287 72 G C -0.169 174.756 174.900 0.042 0.000 1.018 72 G CA 0.200 45.322 45.100 0.037 0.000 0.855 72 G HN 0.387 nan 8.290 nan 0.000 0.507 73 K N 0.673 121.100 120.400 0.045 0.000 2.297 73 K HA 0.325 4.645 4.320 0.000 0.000 0.286 73 K C 0.236 176.855 176.600 0.031 0.000 1.053 73 K CA -0.287 56.023 56.287 0.038 0.000 0.940 73 K CB 0.889 33.415 32.500 0.044 0.000 1.019 73 K HN 0.559 nan 8.250 nan 0.000 0.475 74 E N 2.674 122.886 120.200 0.020 0.000 2.113 74 E HA 0.216 4.566 4.350 0.000 0.000 0.273 74 E C -1.133 175.453 176.600 -0.024 0.000 0.924 74 E CA -0.412 55.995 56.400 0.012 0.000 0.764 74 E CB 0.918 30.652 29.700 0.058 0.000 1.104 74 E HN 0.354 nan 8.360 nan 0.000 0.406 75 T N 3.299 117.826 114.554 -0.045 0.000 2.807 75 T HA 0.257 4.607 4.350 0.000 0.000 0.279 75 T C -0.433 174.220 174.700 -0.078 0.000 0.993 75 T CA -0.605 61.452 62.100 -0.071 0.000 0.970 75 T CB 1.388 70.200 68.868 -0.093 0.000 0.950 75 T HN 0.236 nan 8.240 nan 0.000 0.441 76 V N 4.591 124.460 119.914 -0.074 0.000 2.427 76 V HA 0.076 4.196 4.120 0.000 0.000 0.268 76 V C 1.292 177.331 176.094 -0.091 0.000 1.046 76 V CA 0.009 62.271 62.300 -0.063 0.000 0.970 76 V CB 0.916 32.704 31.823 -0.059 0.000 1.001 76 V HN 0.853 nan 8.190 nan 0.000 0.476 77 V N 4.123 123.983 119.914 -0.089 0.000 2.725 77 V HA 0.321 4.441 4.120 0.000 0.000 0.247 77 V C 1.105 177.206 176.094 0.012 0.000 1.058 77 V CA 1.446 63.661 62.300 -0.141 0.000 1.080 77 V CB -0.097 31.601 31.823 -0.207 0.000 0.713 77 V HN 0.960 nan 8.190 nan 0.000 0.465 78 G N -0.396 108.439 108.800 0.059 0.000 2.703 78 G HA2 0.597 4.557 3.960 0.000 0.000 0.294 78 G HA3 0.597 4.557 3.960 0.000 0.000 0.294 78 G C -1.375 173.510 174.900 -0.025 0.000 1.451 78 G CA -0.858 44.312 45.100 0.118 0.000 0.869 78 G HN 0.064 nan 8.290 nan 0.000 0.516 79 R N 0.574 121.016 120.500 -0.097 0.000 2.514 79 R HA 0.353 4.693 4.340 0.000 0.000 0.301 79 R C 0.796 176.857 176.300 -0.397 0.000 0.962 79 R CA -0.900 55.025 56.100 -0.293 0.000 0.882 79 R CB 1.355 31.499 30.300 -0.260 0.000 1.143 79 R HN 0.625 nan 8.270 nan 0.000 0.452 80 F N 1.266 120.872 119.950 -0.573 0.000 2.641 80 F HA -0.043 4.485 4.527 0.000 0.000 0.298 80 F C 1.365 177.079 175.800 -0.143 0.000 1.146 80 F CA 0.121 57.826 58.000 -0.492 0.000 1.464 80 F CB -0.221 38.474 39.000 -0.507 0.000 1.101 80 F HN 0.412 nan 8.300 nan 0.000 0.585 81 N N 0.959 119.447 118.700 -0.354 0.000 2.461 81 N HA -0.095 4.645 4.740 0.000 0.000 0.188 81 N C -0.256 175.230 175.510 -0.041 0.000 1.134 81 N CA 0.401 53.342 53.050 -0.182 0.000 0.878 81 N CB -0.512 37.811 38.487 -0.273 0.000 0.972 81 N HN 0.590 nan 8.380 nan 0.000 0.456 82 E N 0.402 120.606 120.200 0.007 0.000 3.568 82 E HA 0.197 4.547 4.350 0.000 0.000 0.213 82 E C -0.904 175.803 176.600 0.178 0.000 1.197 82 E CA -0.254 56.190 56.400 0.074 0.000 1.126 82 E CB 0.738 30.469 29.700 0.051 0.000 1.285 82 E HN 0.082 nan 8.360 nan 0.000 0.418 83 T N 1.406 116.085 114.554 0.208 0.000 2.867 83 T HA 0.315 4.665 4.350 0.000 0.000 0.282 83 T C -0.350 174.466 174.700 0.194 0.000 1.000 83 T CA -0.425 61.842 62.100 0.279 0.000 1.042 83 T CB 1.848 70.913 68.868 0.328 0.000 0.973 83 T HN 0.231 nan 8.240 nan 0.000 0.465 84 Q N 2.594 122.505 119.800 0.184 0.000 2.347 84 Q HA 0.776 5.116 4.340 0.000 0.000 0.271 84 Q C -1.770 174.337 176.000 0.179 0.000 1.064 84 Q CA -0.815 55.100 55.803 0.186 0.000 0.800 84 Q CB 1.900 30.761 28.738 0.206 0.000 1.304 84 Q HN 0.732 nan 8.270 nan 0.000 0.438 85 I N 4.656 125.355 120.570 0.215 0.000 2.680 85 I HA 0.609 4.779 4.170 0.000 0.000 0.291 85 I C -1.917 174.347 176.117 0.244 0.000 1.244 85 I CA -0.757 60.622 61.300 0.131 0.000 1.042 85 I CB 1.343 39.388 38.000 0.075 0.000 1.277 85 I HN 0.785 nan 8.210 nan 0.000 0.423 86 F N 4.885 124.855 119.950 0.033 0.000 2.686 86 F HA 0.676 5.203 4.527 0.000 0.000 0.311 86 F C -1.543 174.191 175.800 -0.111 0.000 1.128 86 F CA -0.678 57.311 58.000 -0.018 0.000 0.946 86 F CB 1.254 40.262 39.000 0.014 0.000 1.336 86 F HN 0.533 nan 8.300 nan 0.000 0.457 87 Q N 1.306 121.038 119.800 -0.113 0.000 2.451 87 Q HA 0.844 5.185 4.340 0.000 0.000 0.281 87 Q C -1.098 174.371 176.000 -0.885 0.000 1.099 87 Q CA -0.993 54.468 55.803 -0.571 0.000 0.806 87 Q CB 2.622 31.134 28.738 -0.376 0.000 1.419 87 Q HN 1.087 nan 8.270 nan 0.000 0.427 88 G N 0.365 108.101 108.800 -1.773 0.000 3.039 88 G HA2 0.304 4.265 3.960 0.000 0.000 0.159 88 G HA3 0.304 4.265 3.960 0.000 0.000 0.159 88 G C 0.524 174.989 174.900 -0.724 0.000 1.284 88 G CA -0.095 44.174 45.100 -1.384 0.000 0.996 88 G HN 0.748 nan 8.290 nan 0.000 0.592 89 S N -0.198 115.280 115.700 -0.370 0.000 2.414 89 S HA -0.033 4.437 4.470 0.000 0.000 0.227 89 S C 1.007 175.533 174.600 -0.122 0.000 1.022 89 S CA 1.315 59.425 58.200 -0.150 0.000 0.958 89 S CB -0.095 63.104 63.200 -0.001 0.000 0.797 89 S HN 0.728 nan 8.310 nan 0.000 0.493 90 N N 0.149 118.797 118.700 -0.086 0.000 2.527 90 N HA 0.148 4.888 4.740 0.000 0.000 0.279 90 N C -0.624 174.969 175.510 0.138 0.000 1.571 90 N CA -0.674 52.388 53.050 0.020 0.000 0.858 90 N CB -0.459 38.078 38.487 0.083 0.000 1.422 90 N HN 0.770 nan 8.380 nan 0.000 0.491 91 W N -0.252 121.030 121.300 -0.030 0.000 3.153 91 W HA 0.660 5.320 4.660 -0.000 0.000 0.316 91 W C -2.181 174.294 176.519 -0.073 0.000 1.255 91 W CA -0.934 56.380 57.345 -0.051 0.000 1.192 91 W CB 0.552 29.981 29.460 -0.052 0.000 1.400 91 W HN -0.234 nan 8.180 nan 0.000 0.568 92 I N 2.801 123.471 120.570 0.167 0.000 2.619 92 I HA 0.375 4.545 4.170 0.000 0.000 0.292 92 I C -0.688 175.458 176.117 0.048 0.000 1.100 92 I CA -1.030 60.255 61.300 -0.024 0.000 1.043 92 I CB 2.608 40.570 38.000 -0.062 0.000 1.239 92 I HN 0.436 nan 8.210 nan 0.000 0.420 93 M N 6.936 126.427 119.600 -0.182 0.000 2.227 93 M HA 0.530 5.010 4.480 0.000 0.000 0.335 93 M C -1.949 174.142 176.300 -0.348 0.000 1.053 93 M CA -0.776 54.341 55.300 -0.305 0.000 0.973 93 M CB 1.788 34.081 32.600 -0.512 0.000 1.623 93 M HN 0.497 nan 8.290 nan 0.000 0.434 94 L N 6.863 127.960 121.223 -0.209 0.000 2.322 94 L HA 0.706 5.046 4.340 0.000 0.000 0.281 94 L C -1.616 175.134 176.870 -0.200 0.000 1.014 94 L CA -0.203 54.526 54.840 -0.185 0.000 0.815 94 L CB 1.540 43.490 42.059 -0.182 0.000 1.247 94 L HN 0.725 nan 8.230 nan 0.000 0.421 95 I N 5.364 125.862 120.570 -0.119 0.000 2.478 95 I HA 0.305 4.475 4.170 0.000 0.000 0.287 95 I C -1.285 174.884 176.117 0.087 0.000 1.042 95 I CA -0.463 60.822 61.300 -0.025 0.000 1.067 95 I CB 1.548 39.596 38.000 0.080 0.000 1.233 95 I HN 0.525 nan 8.210 nan 0.000 0.431 96 Y N 5.826 126.201 120.300 0.124 0.000 2.369 96 Y HA 0.426 4.976 4.550 0.000 0.000 0.337 96 Y C 0.325 176.289 175.900 0.107 0.000 0.961 96 Y CA -0.951 57.221 58.100 0.121 0.000 1.186 96 Y CB 1.488 40.029 38.460 0.135 0.000 1.139 96 Y HN 0.488 nan 8.280 nan 0.000 0.494 97 K N 0.648 121.195 120.400 0.244 0.000 2.526 97 K HA 0.560 4.880 4.320 0.000 0.000 0.256 97 K C 0.749 177.412 176.600 0.104 0.000 1.035 97 K CA -0.202 56.183 56.287 0.163 0.000 1.011 97 K CB 0.812 33.391 32.500 0.130 0.000 1.343 97 K HN 0.812 nan 8.250 nan 0.000 0.510 98 G N -0.053 108.791 108.800 0.074 0.000 2.160 98 G HA2 -0.224 3.736 3.960 0.000 0.000 0.251 98 G HA3 -0.224 3.736 3.960 0.000 0.000 0.251 98 G C 0.404 175.306 174.900 0.004 0.000 1.008 98 G CA 0.071 45.187 45.100 0.027 0.000 0.724 98 G HN 0.766 nan 8.290 nan 0.000 0.514 99 G N -0.850 107.964 108.800 0.024 0.000 2.611 99 G HA2 0.459 4.419 3.960 0.000 0.000 0.273 99 G HA3 0.459 4.419 3.960 0.000 0.000 0.273 99 G C -0.069 174.809 174.900 -0.037 0.000 1.305 99 G CA -0.059 45.032 45.100 -0.015 0.000 1.010 99 G HN 0.236 nan 8.290 nan 0.000 0.509 100 D N 0.486 120.844 120.400 -0.070 0.000 2.414 100 D HA 0.133 4.773 4.640 0.000 0.000 0.242 100 D C 0.623 176.873 176.300 -0.083 0.000 1.129 100 D CA 0.476 54.434 54.000 -0.071 0.000 0.885 100 D CB 0.802 41.553 40.800 -0.082 0.000 1.198 100 D HN 0.328 nan 8.370 nan 0.000 0.437 101 E N 0.961 121.143 120.200 -0.030 0.000 2.392 101 E HA 0.022 4.372 4.350 0.000 0.000 0.264 101 E C -0.245 176.374 176.600 0.032 0.000 1.024 101 E CA -0.022 56.390 56.400 0.020 0.000 0.903 101 E CB 0.462 30.195 29.700 0.054 0.000 0.963 101 E HN 0.324 nan 8.360 nan 0.000 0.432 102 Y N 1.509 121.863 120.300 0.090 0.000 2.357 102 Y HA -0.053 4.497 4.550 0.000 0.000 0.340 102 Y C 1.343 177.294 175.900 0.084 0.000 1.260 102 Y CA 0.440 58.604 58.100 0.108 0.000 1.425 102 Y CB 0.611 39.150 38.460 0.132 0.000 1.326 102 Y HN 0.562 nan 8.280 nan 0.000 0.580 103 D N -0.004 120.566 120.400 0.283 0.000 2.725 103 D HA 0.002 4.642 4.640 0.000 0.000 0.269 103 D C -0.066 176.294 176.300 0.100 0.000 1.018 103 D CA 0.836 54.927 54.000 0.152 0.000 0.956 103 D CB 0.088 40.957 40.800 0.115 0.000 1.141 103 D HN 0.571 nan 8.370 nan 0.000 0.478 104 N N -0.327 118.421 118.700 0.080 0.000 2.480 104 N HA 0.211 4.952 4.740 0.000 0.000 0.281 104 N C -1.009 174.316 175.510 -0.308 0.000 1.381 104 N CA -0.077 52.915 53.050 -0.097 0.000 0.903 104 N CB 0.761 39.159 38.487 -0.148 0.000 1.274 104 N HN 0.102 nan 8.380 nan 0.000 0.505 105 H N -2.202 116.847 119.070 -0.035 0.000 3.014 105 H HA 0.262 4.818 4.556 0.000 0.000 0.337 105 H C -0.190 174.981 175.328 -0.260 0.000 1.320 105 H CA -1.028 54.895 56.048 -0.208 0.000 1.128 105 H CB 1.322 30.834 29.762 -0.417 0.000 1.862 105 H HN 0.045 nan 8.280 nan 0.000 0.536 106 c N 2.023 120.539 118.600 -0.140 0.000 4.056 106 c HA -0.135 4.435 4.570 0.000 0.000 0.298 106 c C 1.678 175.766 174.090 -0.003 0.000 1.456 106 c CA 1.317 57.571 56.329 -0.125 0.000 2.037 106 c CB -2.556 39.791 42.510 -0.270 0.000 1.295 106 c HN 1.431 nan 8.230 nan 0.000 0.733 107 G N 0.202 109.007 108.800 0.008 0.000 2.249 107 G HA2 -0.332 3.628 3.960 0.000 0.000 0.273 107 G HA3 -0.332 3.628 3.960 0.000 0.000 0.273 107 G C 0.517 175.460 174.900 0.072 0.000 1.036 107 G CA 0.697 45.817 45.100 0.034 0.000 0.824 107 G HN 1.191 nan 8.290 nan 0.000 0.504 108 R N -1.755 118.810 120.500 0.108 0.000 3.641 108 R HA -0.227 4.113 4.340 0.000 0.000 0.286 108 R C 0.985 177.388 176.300 0.173 0.000 1.153 108 R CA 1.632 57.824 56.100 0.153 0.000 0.775 108 R CB -1.862 28.495 30.300 0.095 0.000 1.215 108 R HN 1.015 nan 8.270 nan 0.000 0.474 109 E N 0.797 121.126 120.200 0.216 0.000 2.371 109 E HA 0.182 4.532 4.350 0.000 0.000 0.257 109 E C -0.403 176.339 176.600 0.237 0.000 1.134 109 E CA -0.796 55.724 56.400 0.201 0.000 0.919 109 E CB 0.626 30.439 29.700 0.189 0.000 1.025 109 E HN 0.132 nan 8.360 nan 0.000 0.438 110 Q N 1.115 121.006 119.800 0.152 0.000 2.373 110 Q HA 0.155 4.495 4.340 0.000 0.000 0.255 110 Q C -0.175 175.897 176.000 0.121 0.000 0.980 110 Q CA -0.084 55.775 55.803 0.094 0.000 0.882 110 Q CB 0.820 29.599 28.738 0.068 0.000 1.249 110 Q HN 0.341 nan 8.270 nan 0.000 0.438 111 R N 1.205 121.711 120.500 0.010 0.000 2.774 111 R HA 0.286 4.626 4.340 0.000 0.000 0.269 111 R C 0.094 176.499 176.300 0.175 0.000 1.068 111 R CA 0.025 56.163 56.100 0.064 0.000 1.180 111 R CB 0.538 30.792 30.300 -0.077 0.000 1.077 111 R HN 0.557 nan 8.270 nan 0.000 0.513 112 R N 0.005 120.685 120.500 0.299 0.000 2.626 112 R HA 0.539 4.879 4.340 0.000 0.000 0.274 112 R C -1.997 174.531 176.300 0.381 0.000 1.031 112 R CA -0.613 55.664 56.100 0.294 0.000 0.898 112 R CB 1.966 32.432 30.300 0.278 0.000 1.222 112 R HN 0.665 nan 8.270 nan 0.000 0.455 113 A N 3.379 126.396 122.820 0.329 0.000 2.303 113 A HA 0.597 4.917 4.320 0.000 0.000 0.320 113 A C -1.022 176.708 177.584 0.243 0.000 1.192 113 A CA -0.662 51.595 52.037 0.367 0.000 0.821 113 A CB 1.676 20.848 19.000 0.286 0.000 1.188 113 A HN 0.396 nan 8.150 nan 0.000 0.492 114 V N 3.563 123.647 119.914 0.285 0.000 2.409 114 V HA 0.441 4.561 4.120 0.000 0.000 0.291 114 V C -0.498 175.656 176.094 0.101 0.000 1.020 114 V CA -0.431 61.933 62.300 0.107 0.000 0.848 114 V CB 1.516 33.355 31.823 0.026 0.000 0.990 114 V HN 0.642 nan 8.190 nan 0.000 0.430 115 V N 6.029 125.906 119.914 -0.061 0.000 2.409 115 V HA 0.483 4.603 4.120 0.000 0.000 0.291 115 V C -0.149 175.882 176.094 -0.104 0.000 1.020 115 V CA -0.556 61.679 62.300 -0.109 0.000 0.848 115 V CB 1.618 33.222 31.823 -0.365 0.000 0.990 115 V HN 0.886 nan 8.190 nan 0.000 0.430 116 M N 7.128 126.684 119.600 -0.072 0.000 2.080 116 M HA 0.565 5.045 4.480 0.000 0.000 0.350 116 M C -0.941 175.345 176.300 -0.024 0.000 1.173 116 M CA 0.092 55.353 55.300 -0.065 0.000 1.052 116 M CB 0.486 33.024 32.600 -0.103 0.000 1.577 116 M HN 0.532 nan 8.290 nan 0.000 0.455 117 I N 4.211 124.792 120.570 0.019 0.000 2.307 117 I HA 0.311 4.481 4.170 0.000 0.000 0.289 117 I C -0.154 176.010 176.117 0.079 0.000 1.021 117 I CA -0.413 60.907 61.300 0.033 0.000 1.224 117 I CB 1.042 39.058 38.000 0.026 0.000 1.376 117 I HN 0.622 nan 8.210 nan 0.000 0.470 118 S N 4.646 120.380 115.700 0.057 0.000 2.585 118 S HA 0.189 4.659 4.470 0.000 0.000 0.277 118 S C -0.148 174.482 174.600 0.050 0.000 1.241 118 S CA -0.622 57.624 58.200 0.077 0.000 1.041 118 S CB 1.491 64.716 63.200 0.042 0.000 0.987 118 S HN 0.791 nan 8.310 nan 0.000 0.512 119 c N 4.106 122.738 118.600 0.054 0.000 2.648 119 c HA 0.455 5.025 4.570 0.000 0.000 0.415 119 c C 0.024 174.102 174.090 -0.021 0.000 1.366 119 c CA -0.309 56.026 56.329 0.011 0.000 1.756 119 c CB -1.282 41.233 42.510 0.008 0.000 2.549 119 c HN 0.836 nan 8.230 nan 0.000 0.597 120 N N 4.276 122.946 118.700 -0.050 0.000 2.621 120 N HA 0.285 5.025 4.740 0.000 0.000 0.271 120 N C 0.594 176.005 175.510 -0.165 0.000 1.181 120 N CA -0.492 52.494 53.050 -0.106 0.000 0.805 120 N CB 0.590 39.056 38.487 -0.035 0.000 1.351 120 N HN 0.794 nan 8.380 nan 0.000 0.539 121 R N 0.738 121.057 120.500 -0.300 0.000 2.303 121 R HA -0.056 4.284 4.340 0.000 0.000 0.225 121 R C 0.245 176.431 176.300 -0.191 0.000 1.114 121 R CA 0.965 56.910 56.100 -0.259 0.000 1.007 121 R CB -0.025 30.120 30.300 -0.258 0.000 0.861 121 R HN 0.554 nan 8.270 nan 0.000 0.471 122 H N -1.330 117.754 119.070 0.024 0.000 2.539 122 H HA 0.160 4.717 4.556 0.000 0.000 0.269 122 H C 0.317 175.664 175.328 0.031 0.000 0.980 122 H CA 0.422 56.485 56.048 0.025 0.000 1.152 122 H CB 0.648 30.425 29.762 0.025 0.000 1.407 122 H HN -0.046 nan 8.280 nan 0.000 0.564 123 T N 0.026 114.640 114.554 0.100 0.000 2.982 123 T HA 0.218 4.568 4.350 0.000 0.000 0.321 123 T C 0.500 175.238 174.700 0.063 0.000 1.229 123 T CA -0.640 61.514 62.100 0.089 0.000 1.044 123 T CB 1.452 70.382 68.868 0.103 0.000 1.184 123 T HN 0.003 nan 8.240 nan 0.000 0.477 124 L N 3.884 125.149 121.223 0.070 0.000 2.156 124 L HA 0.680 5.020 4.340 0.000 0.000 0.208 124 L C 0.634 177.556 176.870 0.087 0.000 1.095 124 L CA 1.792 56.670 54.840 0.063 0.000 0.770 124 L CB -0.299 41.797 42.059 0.062 0.000 0.914 124 L HN 0.858 nan 8.230 nan 0.000 0.439 125 A N -0.996 121.898 122.820 0.124 0.000 2.534 125 A HA 0.589 4.909 4.320 0.000 0.000 0.300 125 A C -1.586 176.115 177.584 0.194 0.000 1.054 125 A CA -0.580 51.545 52.037 0.147 0.000 0.858 125 A CB 0.588 19.756 19.000 0.280 0.000 1.333 125 A HN 0.100 nan 8.150 nan 0.000 0.391 126 D N 0.645 121.124 120.400 0.131 0.000 2.710 126 D HA 0.447 5.087 4.640 0.000 0.000 0.276 126 D C -0.400 175.981 176.300 0.135 0.000 1.267 126 D CA 0.284 54.383 54.000 0.166 0.000 0.772 126 D CB 0.901 41.785 40.800 0.140 0.000 1.299 126 D HN 0.753 nan 8.370 nan 0.000 0.421 127 N N 0.168 118.965 118.700 0.162 0.000 2.758 127 N HA -0.249 4.491 4.740 0.000 0.000 0.248 127 N C -0.826 174.766 175.510 0.138 0.000 1.076 127 N CA 0.332 53.461 53.050 0.131 0.000 0.696 127 N CB -1.517 37.018 38.487 0.079 0.000 0.979 127 N HN 0.274 nan 8.380 nan 0.000 0.550 128 F N 2.472 122.459 119.950 0.061 0.000 2.456 128 F HA 0.336 4.863 4.527 0.000 0.000 0.358 128 F C 0.301 176.164 175.800 0.106 0.000 1.095 128 F CA -0.430 57.597 58.000 0.046 0.000 1.216 128 F CB 0.510 39.557 39.000 0.078 0.000 1.125 128 F HN 0.262 nan 8.300 nan 0.000 0.549 129 N N 5.602 123.893 118.700 -0.681 0.000 2.516 129 N HA 0.302 5.043 4.740 0.000 0.000 0.268 129 N C -3.581 171.632 175.510 -0.495 0.000 1.096 129 N CA -1.893 50.852 53.050 -0.508 0.000 0.954 129 N CB 1.995 40.379 38.487 -0.172 0.000 1.676 129 N HN 0.159 nan 8.380 nan 0.000 0.490 130 P HA 0.114 nan 4.420 nan 0.000 0.271 130 P C 0.740 177.817 177.300 -0.373 0.000 1.233 130 P CA -0.319 62.490 63.100 -0.484 0.000 0.764 130 P CB 1.238 32.699 31.700 -0.398 0.000 0.825 131 V N 2.207 121.864 119.914 -0.430 0.000 2.341 131 V HA 0.013 4.133 4.120 0.000 0.000 0.240 131 V C 1.013 176.952 176.094 -0.258 0.000 1.035 131 V CA 1.949 64.084 62.300 -0.275 0.000 1.033 131 V CB -0.306 31.382 31.823 -0.225 0.000 0.678 131 V HN 0.770 nan 8.190 nan 0.000 0.464 132 S N -1.380 114.118 115.700 -0.337 0.000 2.636 132 S HA 0.489 4.959 4.470 0.000 0.000 0.266 132 S C -1.243 173.112 174.600 -0.408 0.000 1.147 132 S CA -0.785 57.236 58.200 -0.299 0.000 0.815 132 S CB 2.502 65.561 63.200 -0.235 0.000 1.119 132 S HN 0.349 nan 8.310 nan 0.000 0.470 133 E N 0.193 120.142 120.200 -0.417 0.000 2.241 133 E HA 0.432 4.782 4.350 0.000 0.000 0.263 133 E C -1.558 174.689 176.600 -0.590 0.000 0.882 133 E CA -0.301 55.733 56.400 -0.610 0.000 0.769 133 E CB 1.651 30.945 29.700 -0.676 0.000 1.185 133 E HN 0.608 nan 8.360 nan 0.000 0.415 134 E N 4.298 124.030 120.200 -0.781 0.000 2.046 134 E HA 0.147 4.497 4.350 0.000 0.000 0.279 134 E C -0.016 176.255 176.600 -0.548 0.000 0.989 134 E CA -0.190 55.806 56.400 -0.673 0.000 0.798 134 E CB 0.414 29.546 29.700 -0.946 0.000 1.086 134 E HN 0.589 nan 8.360 nan 0.000 0.399 135 R N 2.507 122.725 120.500 -0.470 0.000 2.535 135 R HA 0.323 4.664 4.340 0.000 0.000 0.323 135 R C 0.851 176.927 176.300 -0.372 0.000 0.979 135 R CA 0.036 55.808 56.100 -0.546 0.000 1.120 135 R CB 0.451 30.290 30.300 -0.768 0.000 1.306 135 R HN 0.389 nan 8.270 nan 0.000 0.540 136 G N 1.095 109.749 108.800 -0.242 0.000 3.314 136 G HA2 0.130 4.091 3.960 0.000 0.000 0.238 136 G HA3 0.130 4.091 3.960 0.000 0.000 0.238 136 G C -0.246 174.604 174.900 -0.083 0.000 1.184 136 G CA -0.311 44.718 45.100 -0.118 0.000 0.806 136 G HN 0.102 nan 8.290 nan 0.000 0.536 137 K N -0.514 119.827 120.400 -0.098 0.000 2.185 137 K HA 0.387 4.707 4.320 0.000 0.000 0.240 137 K C 1.350 177.925 176.600 -0.042 0.000 0.983 137 K CA -0.648 55.608 56.287 -0.052 0.000 0.873 137 K CB 2.323 34.807 32.500 -0.027 0.000 1.118 137 K HN -0.082 nan 8.250 nan 0.000 0.441 138 V N -1.674 118.230 119.914 -0.017 0.000 3.041 138 V HA -0.077 4.043 4.120 0.000 0.000 0.260 138 V C 0.247 176.344 176.094 0.005 0.000 1.105 138 V CA 0.867 63.161 62.300 -0.009 0.000 1.125 138 V CB -1.192 30.629 31.823 -0.002 0.000 0.730 138 V HN 0.877 nan 8.190 nan 0.000 0.479 139 Q N -2.253 117.557 119.800 0.016 0.000 2.756 139 Q HA 0.281 4.621 4.340 0.000 0.000 0.295 139 Q C -1.135 174.907 176.000 0.069 0.000 0.903 139 Q CA -0.313 55.517 55.803 0.045 0.000 0.768 139 Q CB 0.425 29.191 28.738 0.047 0.000 1.472 139 Q HN 0.087 nan 8.270 nan 0.000 0.416 140 D N -0.742 119.722 120.400 0.107 0.000 2.800 140 D HA -0.147 4.493 4.640 0.000 0.000 0.232 140 D C -0.406 176.048 176.300 0.256 0.000 1.137 140 D CA 0.898 54.992 54.000 0.155 0.000 0.718 140 D CB -1.882 38.988 40.800 0.116 0.000 1.084 140 D HN 0.601 nan 8.370 nan 0.000 0.432 141 c N 0.120 118.845 118.600 0.208 0.000 2.553 141 c HA 0.725 5.296 4.570 0.000 0.000 0.345 141 c C 0.588 174.917 174.090 0.398 0.000 1.369 141 c CA -0.287 56.135 56.329 0.155 0.000 2.447 141 c CB -0.038 42.453 42.510 -0.032 0.000 2.358 141 c HN 0.420 nan 8.230 nan 0.000 0.676 142 F N -2.147 117.833 119.950 0.050 0.000 2.829 142 F HA 0.532 5.059 4.527 0.000 0.000 0.319 142 F C -1.928 173.865 175.800 -0.012 0.000 1.153 142 F CA -1.516 56.553 58.000 0.115 0.000 0.912 142 F CB 0.314 39.369 39.000 0.091 0.000 1.292 142 F HN 0.443 nan 8.300 nan 0.000 0.447 143 Y N 2.012 122.409 120.300 0.162 0.000 2.352 143 Y HA 0.712 5.263 4.550 0.000 0.000 0.339 143 Y C -0.633 175.207 175.900 -0.099 0.000 0.992 143 Y CA -0.947 57.082 58.100 -0.118 0.000 1.100 143 Y CB 1.943 40.383 38.460 -0.033 0.000 1.192 143 Y HN 0.739 nan 8.280 nan 0.000 0.458 144 L N 4.452 125.504 121.223 -0.286 0.000 2.329 144 L HA 0.730 5.070 4.340 0.000 0.000 0.279 144 L C -1.809 174.664 176.870 -0.662 0.000 1.014 144 L CA -0.671 54.050 54.840 -0.198 0.000 0.814 144 L CB 0.517 42.573 42.059 -0.006 0.000 1.257 144 L HN 0.422 nan 8.230 nan 0.000 0.424 145 F N 1.931 121.787 119.950 -0.156 0.000 2.603 145 F HA 0.645 5.172 4.527 0.000 0.000 0.317 145 F C -0.082 175.571 175.800 -0.245 0.000 1.066 145 F CA -0.662 57.162 58.000 -0.294 0.000 0.941 145 F CB 1.983 40.779 39.000 -0.339 0.000 1.291 145 F HN 0.401 nan 8.300 nan 0.000 0.472 146 E N 1.748 121.890 120.200 -0.096 0.000 2.343 146 E HA 0.732 5.082 4.350 0.000 0.000 0.270 146 E C -1.305 175.269 176.600 -0.042 0.000 0.895 146 E CA -1.083 55.273 56.400 -0.073 0.000 0.767 146 E CB 3.387 33.035 29.700 -0.087 0.000 1.248 146 E HN 0.638 nan 8.360 nan 0.000 0.440 147 M N 1.307 120.908 119.600 0.000 0.000 2.562 147 M HA 0.293 4.773 4.480 0.000 0.000 0.281 147 M C -2.169 174.140 176.300 0.015 0.000 1.195 147 M CA -0.646 54.675 55.300 0.035 0.000 0.888 147 M CB 2.264 34.898 32.600 0.057 0.000 1.731 147 M HN 0.366 nan 8.290 nan 0.000 0.493 148 D N 1.827 122.240 120.400 0.022 0.000 2.181 148 D HA 0.691 5.331 4.640 0.000 0.000 0.248 148 D C -1.340 174.972 176.300 0.020 0.000 1.020 148 D CA 0.198 54.212 54.000 0.024 0.000 0.891 148 D CB 2.125 42.947 40.800 0.038 0.000 1.187 148 D HN 0.535 nan 8.370 nan 0.000 0.443 149 S N -0.585 115.125 115.700 0.016 0.000 2.548 149 S HA 0.172 4.642 4.470 0.000 0.000 0.278 149 S C 0.636 175.237 174.600 0.002 0.000 1.150 149 S CA -0.478 57.732 58.200 0.017 0.000 0.907 149 S CB 0.921 64.131 63.200 0.016 0.000 1.108 149 S HN 0.290 nan 8.310 nan 0.000 0.459 150 S N 4.134 119.833 115.700 -0.001 0.000 2.481 150 S HA 0.029 4.499 4.470 0.000 0.000 0.231 150 S C 1.644 176.233 174.600 -0.018 0.000 0.996 150 S CA 0.485 58.673 58.200 -0.020 0.000 0.942 150 S CB -0.601 62.590 63.200 -0.015 0.000 0.768 150 S HN 0.703 nan 8.310 nan 0.000 0.520 151 L N 0.716 121.933 121.223 -0.010 0.000 2.275 151 L HA 0.111 4.451 4.340 0.000 0.000 0.215 151 L C 2.670 179.525 176.870 -0.025 0.000 1.119 151 L CA 0.921 55.751 54.840 -0.017 0.000 0.790 151 L CB -0.517 41.536 42.059 -0.011 0.000 0.919 151 L HN 0.478 nan 8.230 nan 0.000 0.443 152 A N -1.350 121.459 122.820 -0.019 0.000 2.251 152 A HA 0.069 4.389 4.320 0.000 0.000 0.209 152 A C 0.753 178.313 177.584 -0.039 0.000 1.187 152 A CA -0.233 51.787 52.037 -0.028 0.000 0.823 152 A CB -0.636 18.369 19.000 0.008 0.000 0.846 152 A HN 0.405 nan 8.150 nan 0.000 0.486 153 c N 0.712 119.290 118.600 -0.036 0.000 2.435 153 c HA 0.656 5.226 4.570 0.000 0.000 0.375 153 c C 0.879 174.941 174.090 -0.047 0.000 1.281 153 c CA -0.464 55.842 56.329 -0.038 0.000 1.963 153 c CB 0.148 42.635 42.510 -0.038 0.000 2.490 153 c HN 0.479 nan 8.230 nan 0.000 0.557 154 S N 0.000 115.669 115.700 -0.051 0.000 2.498 154 S HA 0.000 4.470 4.470 0.000 0.000 0.327 154 S CA 0.000 58.168 58.200 -0.053 0.000 1.107 154 S CB 0.000 63.154 63.200 -0.077 0.000 0.593 154 S HN 0.000 nan 8.310 nan 0.000 0.517