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 3lmb_1_B DATA FIRST_RESID 2 DATA SEQUENCE NASLTPDQVS KKLKQFFSDH LPISQFXGLE IESYDGDTLI LTAPLEPNIN DATA SEQUENCE DKQTAFGGSL YNAAVXACWG XVYLKTQEEN IACNQVVTEG NXKYIAPVYG DATA SEQUENCE RIRAICHAPD EEELANFFDH FERKGKARIS LEAAIYNDAC VXKIEPETKP DATA SEQUENCE SVKFNGQYAI LKN 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.494 175.510 -0.027 0.000 1.280 2 N CA 0.000 53.028 53.050 -0.036 0.000 0.885 2 N CB 0.000 38.472 38.487 -0.024 0.000 1.341 3 A N 0.468 123.279 122.820 -0.016 0.000 2.259 3 A HA 0.434 4.754 4.320 0.000 0.000 0.208 3 A C 0.013 177.593 177.584 -0.006 0.000 1.201 3 A CA 0.337 52.368 52.037 -0.009 0.000 0.824 3 A CB -0.254 18.745 19.000 -0.002 0.000 0.838 3 A HN 0.271 nan 8.150 nan 0.000 0.485 4 S N 0.237 115.930 115.700 -0.013 0.000 2.532 4 S HA 0.545 5.015 4.470 0.000 0.000 0.256 4 S C 0.140 174.728 174.600 -0.019 0.000 1.298 4 S CA -0.437 57.758 58.200 -0.008 0.000 1.166 4 S CB 0.746 63.942 63.200 -0.007 0.000 1.022 4 S HN 0.347 nan 8.310 nan 0.000 0.480 5 L N 0.913 122.132 121.223 -0.006 0.000 2.966 5 L HA 0.222 4.562 4.340 0.000 0.000 0.262 5 L C 0.888 177.769 176.870 0.019 0.000 1.068 5 L CA 0.561 55.396 54.840 -0.009 0.000 1.004 5 L CB 0.234 42.281 42.059 -0.020 0.000 1.629 5 L HN 0.445 nan 8.230 nan 0.000 0.542 6 T N 1.191 115.760 114.554 0.024 0.000 2.860 6 T HA 0.105 4.455 4.350 0.000 0.000 0.299 6 T C -1.547 173.199 174.700 0.077 0.000 1.045 6 T CA -0.970 61.149 62.100 0.031 0.000 1.071 6 T CB 1.869 70.750 68.868 0.020 0.000 0.985 6 T HN -0.041 nan 8.240 nan 0.000 0.537 7 P HA -0.073 nan 4.420 nan 0.000 0.215 7 P C 0.968 178.382 177.300 0.190 0.000 1.153 7 P CA 0.927 64.120 63.100 0.155 0.000 0.853 7 P CB 0.170 31.817 31.700 -0.088 0.000 0.788 8 D N -0.877 119.579 120.400 0.094 0.000 2.117 8 D HA -0.153 4.487 4.640 0.000 0.000 0.197 8 D C 2.090 178.436 176.300 0.076 0.000 0.987 8 D CA 1.136 55.185 54.000 0.082 0.000 0.829 8 D CB -0.561 40.268 40.800 0.048 0.000 0.961 8 D HN 0.282 nan 8.370 nan 0.000 0.460 9 Q N 0.077 119.915 119.800 0.064 0.000 2.079 9 Q HA -0.096 4.244 4.340 0.000 0.000 0.200 9 Q C 2.432 178.464 176.000 0.054 0.000 0.974 9 Q CA 1.354 57.186 55.803 0.048 0.000 0.840 9 Q CB 0.103 28.861 28.738 0.032 0.000 0.898 9 Q HN 0.343 nan 8.270 nan 0.000 0.430 10 V N -3.111 116.845 119.914 0.070 0.000 2.591 10 V HA -0.090 4.031 4.120 0.000 0.000 0.249 10 V C 1.983 178.099 176.094 0.036 0.000 1.053 10 V CA 1.476 63.801 62.300 0.043 0.000 1.068 10 V CB -0.470 31.358 31.823 0.009 0.000 0.689 10 V HN 0.107 nan 8.190 nan 0.000 0.462 11 S N 0.724 116.460 115.700 0.060 0.000 2.374 11 S HA -0.287 4.183 4.470 0.000 0.000 0.227 11 S C 1.955 176.567 174.600 0.022 0.000 1.037 11 S CA 2.441 60.657 58.200 0.026 0.000 1.024 11 S CB -0.536 62.719 63.200 0.093 0.000 0.861 11 S HN 0.801 nan 8.310 nan 0.000 0.456 12 K N 1.091 121.518 120.400 0.044 0.000 2.097 12 K HA -0.136 4.184 4.320 0.000 0.000 0.206 12 K C 1.863 178.491 176.600 0.048 0.000 1.049 12 K CA 1.091 57.402 56.287 0.039 0.000 0.933 12 K CB -0.015 32.510 32.500 0.041 0.000 0.717 12 K HN 0.115 nan 8.250 nan 0.000 0.442 13 K N 0.735 121.184 120.400 0.082 0.000 2.057 13 K HA -0.147 4.173 4.320 0.000 0.000 0.206 13 K C 2.171 178.865 176.600 0.155 0.000 1.050 13 K CA 0.870 57.253 56.287 0.160 0.000 0.935 13 K CB -0.398 32.230 32.500 0.213 0.000 0.715 13 K HN 0.187 nan 8.250 nan 0.000 0.439 14 L N 2.192 123.450 121.223 0.059 0.000 2.027 14 L HA -0.126 4.214 4.340 0.000 0.000 0.206 14 L C 2.447 179.064 176.870 -0.421 0.000 1.074 14 L CA 1.854 56.525 54.840 -0.281 0.000 0.745 14 L CB -0.649 41.226 42.059 -0.308 0.000 0.898 14 L HN 0.087 nan 8.230 nan 0.000 0.433 15 K N -0.829 119.450 120.400 -0.202 0.000 2.034 15 K HA -0.337 3.983 4.320 0.000 0.000 0.214 15 K C 2.248 178.845 176.600 -0.004 0.000 1.051 15 K CA 2.248 58.500 56.287 -0.059 0.000 0.931 15 K CB -0.313 32.195 32.500 0.013 0.000 0.715 15 K HN 0.368 nan 8.250 nan 0.000 0.446 16 Q N 0.120 119.919 119.800 -0.003 0.000 2.096 16 Q HA -0.176 4.164 4.340 0.000 0.000 0.204 16 Q C 1.853 177.835 176.000 -0.030 0.000 0.982 16 Q CA 2.022 57.823 55.803 -0.003 0.000 0.850 16 Q CB -0.480 28.271 28.738 0.022 0.000 0.901 16 Q HN 0.475 nan 8.270 nan 0.000 0.422 17 F N -0.732 119.129 119.950 -0.149 0.000 2.102 17 F HA -0.227 4.300 4.527 0.000 0.000 0.298 17 F C 1.504 177.292 175.800 -0.020 0.000 1.105 17 F CA 1.261 59.191 58.000 -0.117 0.000 1.239 17 F CB -0.219 38.568 39.000 -0.355 0.000 0.991 17 F HN 0.100 nan 8.300 nan 0.000 0.474 18 F N 0.123 120.149 119.950 0.127 0.000 2.095 18 F HA -0.203 4.325 4.527 0.000 0.000 0.298 18 F C 3.049 178.794 175.800 -0.091 0.000 1.104 18 F CA 1.381 59.392 58.000 0.019 0.000 1.232 18 F CB -1.722 37.285 39.000 0.011 0.000 0.987 18 F HN 0.100 nan 8.300 nan 0.000 0.475 19 S N -0.201 115.562 115.700 0.106 0.000 2.355 19 S HA -0.168 4.302 4.470 0.000 0.000 0.222 19 S C 1.823 176.349 174.600 -0.124 0.000 1.031 19 S CA 1.669 59.868 58.200 -0.000 0.000 0.993 19 S CB -0.380 62.821 63.200 0.001 0.000 0.859 19 S HN 0.267 nan 8.310 nan 0.000 0.453 20 D N 0.126 120.359 120.400 -0.278 0.000 2.144 20 D HA -0.048 4.592 4.640 0.000 0.000 0.199 20 D C 1.502 177.437 176.300 -0.608 0.000 0.984 20 D CA 1.285 54.957 54.000 -0.546 0.000 0.834 20 D CB -0.194 40.032 40.800 -0.956 0.000 0.955 20 D HN 0.590 nan 8.370 nan 0.000 0.465 21 H N -1.638 117.261 119.070 -0.286 0.000 3.255 21 H HA 0.325 4.881 4.556 0.000 0.000 0.256 21 H C 0.283 175.502 175.328 -0.182 0.000 1.049 21 H CA -0.018 55.837 56.048 -0.321 0.000 1.202 21 H CB 1.335 30.683 29.762 -0.691 0.000 1.497 21 H HN 0.023 nan 8.280 nan 0.000 0.503 22 L N 2.477 123.688 121.223 -0.020 0.000 2.457 22 L HA 0.258 4.598 4.340 0.000 0.000 0.252 22 L C -1.919 174.931 176.870 -0.033 0.000 1.132 22 L CA -1.479 53.347 54.840 -0.024 0.000 0.938 22 L CB 2.218 44.253 42.059 -0.040 0.000 1.246 22 L HN -0.168 nan 8.230 nan 0.000 0.476 23 P HA -0.177 nan 4.420 nan 0.000 0.217 23 P C 1.720 179.033 177.300 0.021 0.000 1.148 23 P CA 1.303 64.402 63.100 -0.001 0.000 0.828 23 P CB 0.502 32.200 31.700 -0.004 0.000 0.783 24 I N -0.293 120.278 120.570 0.001 0.000 2.286 24 I HA -0.262 3.908 4.170 0.000 0.000 0.248 24 I C 2.089 178.223 176.117 0.029 0.000 1.115 24 I CA 1.669 62.989 61.300 0.034 0.000 1.392 24 I CB -0.232 37.770 38.000 0.004 0.000 1.065 24 I HN 0.017 nan 8.210 nan 0.000 0.418 25 S N -0.279 115.369 115.700 -0.087 0.000 2.423 25 S HA -0.184 4.286 4.470 0.000 0.000 0.231 25 S C 1.869 176.421 174.600 -0.080 0.000 1.014 25 S CA 0.646 58.736 58.200 -0.184 0.000 0.965 25 S CB -0.279 62.646 63.200 -0.458 0.000 0.785 25 S HN 0.465 nan 8.310 nan 0.000 0.495 26 Q N 0.389 120.181 119.800 -0.013 0.000 2.096 26 Q HA 0.279 4.619 4.340 0.000 0.000 0.197 26 Q C 0.919 176.937 176.000 0.030 0.000 0.964 26 Q CA 0.276 56.085 55.803 0.011 0.000 0.838 26 Q CB -0.672 28.080 28.738 0.023 0.000 0.906 26 Q HN 0.680 nan 8.270 nan 0.000 0.444 30 L N 1.614 122.798 121.223 -0.065 0.000 2.410 30 L HA 0.626 4.966 4.340 0.000 0.000 0.273 30 L C 0.070 176.949 176.870 0.013 0.000 1.144 30 L CA 0.425 55.227 54.840 -0.064 0.000 0.863 30 L CB 0.435 42.385 42.059 -0.181 0.000 1.140 30 L HN 0.282 nan 8.230 nan 0.000 0.463 31 E N 4.062 124.293 120.200 0.052 0.000 2.416 31 E HA 0.438 4.788 4.350 0.000 0.000 0.273 31 E C -1.073 175.598 176.600 0.119 0.000 0.935 31 E CA -0.951 55.509 56.400 0.100 0.000 0.784 31 E CB 2.012 31.748 29.700 0.059 0.000 1.301 31 E HN 0.453 nan 8.360 nan 0.000 0.454 32 I N 2.049 122.695 120.570 0.127 0.000 2.379 32 I HA 0.017 4.187 4.170 0.000 0.000 0.290 32 I C 1.460 177.625 176.117 0.080 0.000 1.063 32 I CA 0.427 61.791 61.300 0.107 0.000 1.351 32 I CB 0.664 38.719 38.000 0.091 0.000 1.410 32 I HN 0.691 nan 8.210 nan 0.000 0.505 33 E N 4.515 124.758 120.200 0.071 0.000 2.060 33 E HA -0.051 4.299 4.350 0.000 0.000 0.189 33 E C 0.106 176.744 176.600 0.064 0.000 0.974 33 E CA 0.655 57.090 56.400 0.058 0.000 0.808 33 E CB 0.476 30.204 29.700 0.047 0.000 0.768 33 E HN 0.747 nan 8.360 nan 0.000 0.453 34 S N -1.410 114.340 115.700 0.082 0.000 2.547 34 S HA 0.427 4.897 4.470 0.000 0.000 0.270 34 S C -1.464 173.237 174.600 0.169 0.000 1.150 34 S CA -0.980 57.277 58.200 0.095 0.000 0.850 34 S CB 1.495 64.729 63.200 0.056 0.000 1.118 34 S HN 0.246 nan 8.310 nan 0.000 0.461 35 Y N 1.831 122.138 120.300 0.012 0.000 2.401 35 Y HA 0.525 5.075 4.550 0.000 0.000 0.330 35 Y C -1.368 174.538 175.900 0.010 0.000 1.071 35 Y CA -1.035 57.071 58.100 0.009 0.000 1.049 35 Y CB 1.766 40.232 38.460 0.010 0.000 1.239 35 Y HN 0.895 nan 8.280 nan 0.000 0.437 36 D N 2.382 122.463 120.400 -0.530 0.000 2.571 36 D HA 0.355 4.995 4.640 0.000 0.000 0.239 36 D C 1.395 177.333 176.300 -0.603 0.000 1.267 36 D CA 0.298 54.033 54.000 -0.440 0.000 0.823 36 D CB 0.506 41.193 40.800 -0.188 0.000 1.056 36 D HN 1.024 nan 8.370 nan 0.000 0.494 37 G N 0.485 108.533 108.800 -1.252 0.000 2.299 37 G HA2 -0.306 3.654 3.960 0.000 0.000 0.237 37 G HA3 -0.306 3.654 3.960 0.000 0.000 0.237 37 G C 0.791 175.558 174.900 -0.223 0.000 1.027 37 G CA 0.427 45.125 45.100 -0.670 0.000 0.619 37 G HN 0.370 nan 8.290 nan 0.000 0.513 38 D N -0.162 120.141 120.400 -0.161 0.000 2.514 38 D HA 0.213 4.853 4.640 0.000 0.000 0.249 38 D C 0.590 176.964 176.300 0.124 0.000 1.036 38 D CA 1.394 55.410 54.000 0.026 0.000 0.911 38 D CB 0.614 41.433 40.800 0.031 0.000 1.145 38 D HN 0.358 nan 8.370 nan 0.000 0.495 39 T N 1.437 116.044 114.554 0.088 0.000 2.879 39 T HA 0.419 4.769 4.350 0.000 0.000 0.290 39 T C -0.843 173.944 174.700 0.145 0.000 0.993 39 T CA -0.551 61.595 62.100 0.076 0.000 0.975 39 T CB 2.325 71.225 68.868 0.054 0.000 0.981 39 T HN -0.149 nan 8.240 nan 0.000 0.439 40 L N 4.658 125.962 121.223 0.135 0.000 2.295 40 L HA 0.681 5.021 4.340 0.000 0.000 0.285 40 L C -1.129 175.764 176.870 0.038 0.000 1.035 40 L CA -0.519 54.411 54.840 0.150 0.000 0.806 40 L CB 0.506 42.604 42.059 0.066 0.000 1.214 40 L HN 0.633 nan 8.230 nan 0.000 0.426 41 I N 6.366 126.972 120.570 0.059 0.000 2.418 41 I HA 0.347 4.517 4.170 0.000 0.000 0.287 41 I C -0.745 175.401 176.117 0.049 0.000 1.008 41 I CA -0.563 60.756 61.300 0.032 0.000 1.104 41 I CB 1.491 39.511 38.000 0.032 0.000 1.264 41 I HN 0.457 nan 8.210 nan 0.000 0.438 42 L N 5.740 126.984 121.223 0.035 0.000 2.334 42 L HA 0.673 5.013 4.340 0.000 0.000 0.275 42 L C -0.070 176.814 176.870 0.024 0.000 1.036 42 L CA -0.496 54.371 54.840 0.045 0.000 0.807 42 L CB 1.857 43.943 42.059 0.044 0.000 1.231 42 L HN 0.574 nan 8.230 nan 0.000 0.438 43 T N -0.215 114.355 114.554 0.026 0.000 2.907 43 T HA 0.854 5.204 4.350 0.000 0.000 0.292 43 T C -0.683 174.017 174.700 0.000 0.000 1.043 43 T CA -0.859 61.250 62.100 0.015 0.000 1.003 43 T CB 2.376 71.257 68.868 0.021 0.000 1.084 43 T HN 0.746 nan 8.240 nan 0.000 0.483 44 A N 2.335 125.152 122.820 -0.006 0.000 2.520 44 A HA 0.864 5.184 4.320 0.000 0.000 0.298 44 A C -3.064 174.512 177.584 -0.014 0.000 1.051 44 A CA -1.872 50.153 52.037 -0.020 0.000 0.690 44 A CB 1.229 20.210 19.000 -0.031 0.000 1.281 44 A HN 0.607 nan 8.150 nan 0.000 0.402 45 P HA 0.129 nan 4.420 nan 0.000 0.270 45 P C 0.668 177.958 177.300 -0.016 0.000 1.223 45 P CA -0.204 62.883 63.100 -0.023 0.000 0.785 45 P CB 0.839 32.513 31.700 -0.045 0.000 0.923 46 L N 2.053 123.279 121.223 0.004 0.000 2.131 46 L HA -0.092 4.248 4.340 0.000 0.000 0.206 46 L C 2.084 178.964 176.870 0.016 0.000 1.087 46 L CA 1.835 56.690 54.840 0.025 0.000 0.767 46 L CB -1.166 40.921 42.059 0.047 0.000 0.917 46 L HN 0.189 nan 8.230 nan 0.000 0.441 47 E N 0.641 120.836 120.200 -0.009 0.000 2.049 47 E HA -0.187 4.163 4.350 0.000 0.000 0.198 47 E C -0.674 175.909 176.600 -0.029 0.000 1.007 47 E CA 2.054 58.445 56.400 -0.014 0.000 0.809 47 E CB -1.726 27.955 29.700 -0.030 0.000 0.749 47 E HN 0.505 nan 8.360 nan 0.000 0.450 48 P HA -0.017 nan 4.420 nan 0.000 0.229 48 P C 0.028 177.362 177.300 0.057 0.000 1.160 48 P CA 0.942 63.943 63.100 -0.165 0.000 0.777 48 P CB 0.260 31.564 31.700 -0.661 0.000 0.814 49 N N -0.297 118.442 118.700 0.064 0.000 2.276 49 N HA 0.131 4.871 4.740 0.000 0.000 0.212 49 N C 0.591 176.210 175.510 0.182 0.000 1.127 49 N CA -0.155 52.995 53.050 0.166 0.000 0.834 49 N CB 0.653 39.211 38.487 0.119 0.000 1.014 49 N HN 0.286 nan 8.380 nan 0.000 0.491 50 I N 1.123 121.768 120.570 0.125 0.000 2.834 50 I HA 0.080 4.251 4.170 0.000 0.000 0.305 50 I C 0.106 176.282 176.117 0.099 0.000 1.008 50 I CA -0.537 60.828 61.300 0.108 0.000 1.273 50 I CB 0.874 38.916 38.000 0.069 0.000 1.432 50 I HN 0.092 nan 8.210 nan 0.000 0.557 51 N N 1.518 120.275 118.700 0.094 0.000 3.100 51 N HA 0.194 4.934 4.740 0.000 0.000 0.344 51 N C -0.045 175.489 175.510 0.040 0.000 1.413 51 N CA -0.494 52.591 53.050 0.059 0.000 0.752 51 N CB -0.094 38.461 38.487 0.114 0.000 1.519 51 N HN 0.529 nan 8.380 nan 0.000 0.620 52 D N -0.778 119.638 120.400 0.027 0.000 2.310 52 D HA -0.120 4.520 4.640 0.000 0.000 0.212 52 D C 0.248 176.570 176.300 0.037 0.000 0.965 52 D CA 1.098 55.111 54.000 0.022 0.000 0.879 52 D CB -0.100 40.707 40.800 0.012 0.000 0.921 52 D HN 0.604 nan 8.370 nan 0.000 0.510 53 K N -0.023 120.408 120.400 0.052 0.000 2.410 53 K HA 0.121 4.441 4.320 0.000 0.000 0.200 53 K C 0.153 176.810 176.600 0.095 0.000 1.023 53 K CA -0.198 56.130 56.287 0.069 0.000 1.149 53 K CB 0.338 32.881 32.500 0.071 0.000 0.859 53 K HN -0.027 nan 8.250 nan 0.000 0.514 54 Q N 0.359 120.208 119.800 0.082 0.000 2.480 54 Q HA -0.193 4.147 4.340 0.000 0.000 0.265 54 Q C -0.131 175.952 176.000 0.138 0.000 1.072 54 Q CA 1.347 57.208 55.803 0.096 0.000 1.018 54 Q CB -2.145 26.642 28.738 0.083 0.000 1.433 54 Q HN 0.586 nan 8.270 nan 0.000 0.513 55 T N -3.751 110.874 114.554 0.119 0.000 2.870 55 T HA 0.771 5.121 4.350 0.000 0.000 0.277 55 T C 0.114 174.857 174.700 0.072 0.000 1.000 55 T CA -0.447 61.705 62.100 0.087 0.000 0.982 55 T CB 1.812 70.665 68.868 -0.026 0.000 1.249 55 T HN 0.318 nan 8.240 nan 0.000 0.589 56 A N 0.925 123.769 122.820 0.041 0.000 2.404 56 A HA 0.481 4.802 4.320 0.000 0.000 0.273 56 A C -0.052 177.604 177.584 0.119 0.000 1.144 56 A CA -0.585 51.502 52.037 0.083 0.000 0.806 56 A CB -0.921 18.108 19.000 0.049 0.000 1.080 56 A HN 0.761 nan 8.150 nan 0.000 0.509 57 F N 3.496 123.457 119.950 0.018 0.000 2.623 57 F HA 0.244 4.771 4.527 0.000 0.000 0.386 57 F C 1.313 177.133 175.800 0.034 0.000 1.068 57 F CA 0.528 58.533 58.000 0.010 0.000 1.265 57 F CB 0.436 39.454 39.000 0.029 0.000 1.026 57 F HN 0.593 nan 8.300 nan 0.000 0.568 58 G N 4.197 112.690 108.800 -0.511 0.000 2.450 58 G HA2 -0.188 3.772 3.960 0.000 0.000 0.220 58 G HA3 -0.188 3.772 3.960 0.000 0.000 0.220 58 G C 1.551 176.143 174.900 -0.513 0.000 1.130 58 G CA 0.606 45.440 45.100 -0.443 0.000 0.760 58 G HN 1.006 nan 8.290 nan 0.000 0.557 59 G N 0.232 108.105 108.800 -1.546 0.000 2.421 59 G HA2 -0.038 3.923 3.960 0.000 0.000 0.217 59 G HA3 -0.038 3.923 3.960 0.000 0.000 0.217 59 G C 2.038 176.779 174.900 -0.266 0.000 1.143 59 G CA 1.207 45.769 45.100 -0.896 0.000 0.784 59 G HN 0.409 nan 8.290 nan 0.000 0.541 60 S N 0.366 115.942 115.700 -0.206 0.000 2.387 60 S HA 0.043 4.514 4.470 0.000 0.000 0.226 60 S C 2.287 176.895 174.600 0.012 0.000 1.026 60 S CA 0.480 58.721 58.200 0.068 0.000 0.972 60 S CB -0.166 63.154 63.200 0.201 0.000 0.814 60 S HN 0.310 nan 8.310 nan 0.000 0.477 61 L N -0.236 120.986 121.223 -0.001 0.000 2.046 61 L HA -0.138 4.203 4.340 0.000 0.000 0.208 61 L C 2.320 179.173 176.870 -0.027 0.000 1.077 61 L CA 1.581 56.425 54.840 0.006 0.000 0.747 61 L CB -0.611 41.493 42.059 0.076 0.000 0.896 61 L HN 0.334 nan 8.230 nan 0.000 0.432 62 Y N 1.239 121.481 120.300 -0.095 0.000 2.145 62 Y HA -0.280 4.270 4.550 0.000 0.000 0.286 62 Y C 2.341 178.134 175.900 -0.178 0.000 1.145 62 Y CA 2.025 60.058 58.100 -0.113 0.000 1.148 62 Y CB -0.233 38.210 38.460 -0.029 0.000 0.981 62 Y HN 0.186 nan 8.280 nan 0.000 0.507 63 N N 0.073 118.798 118.700 0.043 0.000 2.120 63 N HA -0.185 4.556 4.740 0.000 0.000 0.188 63 N C 1.949 177.327 175.510 -0.220 0.000 1.024 63 N CA 1.581 54.592 53.050 -0.064 0.000 0.852 63 N CB -0.514 37.983 38.487 0.016 0.000 1.003 63 N HN 0.500 nan 8.380 nan 0.000 0.424 64 A N 0.540 123.249 122.820 -0.185 0.000 1.902 64 A HA -0.005 4.315 4.320 0.000 0.000 0.217 64 A C 2.259 179.671 177.584 -0.287 0.000 1.181 64 A CA 1.851 53.771 52.037 -0.194 0.000 0.623 64 A CB -1.049 17.880 19.000 -0.119 0.000 0.818 64 A HN 0.336 nan 8.150 nan 0.000 0.443 65 A N -0.745 121.819 122.820 -0.427 0.000 1.873 65 A HA 0.220 4.540 4.320 0.000 0.000 0.215 65 A C 1.584 178.575 177.584 -0.989 0.000 1.186 65 A CA 1.226 52.871 52.037 -0.653 0.000 0.616 65 A CB -1.065 17.496 19.000 -0.731 0.000 0.823 65 A HN 0.589 nan 8.150 nan 0.000 0.442 69 C N -1.090 118.135 119.300 -0.124 0.000 2.466 69 C HA -0.021 4.440 4.460 0.000 0.000 0.278 69 C C 2.200 176.876 174.990 -0.523 0.000 1.288 69 C CA 1.224 60.105 59.018 -0.229 0.000 1.722 69 C CB -1.570 26.157 27.740 -0.022 0.000 2.017 69 C HN 0.789 nan 8.230 nan 0.000 0.488 70 W N 2.004 122.948 121.300 -0.593 0.000 2.335 70 W HA 0.072 4.731 4.660 -0.000 0.000 0.311 70 W C 1.687 178.054 176.519 -0.253 0.000 1.213 70 W CA 1.613 58.680 57.345 -0.464 0.000 1.274 70 W CB -0.734 28.711 29.460 -0.026 0.000 1.148 70 W HN 0.314 nan 8.180 nan 0.000 0.498 74 Y N 1.819 121.726 120.300 -0.655 0.000 2.128 74 Y HA -0.168 4.382 4.550 0.000 0.000 0.284 74 Y C 2.106 177.790 175.900 -0.361 0.000 1.154 74 Y CA 2.573 60.286 58.100 -0.645 0.000 1.149 74 Y CB -0.105 37.809 38.460 -0.909 0.000 0.976 74 Y HN 0.271 nan 8.280 nan 0.000 0.505 75 L N -0.113 120.955 121.223 -0.259 0.000 2.083 75 L HA -0.232 4.108 4.340 0.000 0.000 0.209 75 L C 2.472 179.220 176.870 -0.203 0.000 1.083 75 L CA 1.236 55.902 54.840 -0.290 0.000 0.752 75 L CB -0.540 41.238 42.059 -0.469 0.000 0.899 75 L HN 0.107 nan 8.230 nan 0.000 0.433 76 K N -0.080 120.258 120.400 -0.103 0.000 2.057 76 K HA -0.131 4.189 4.320 0.000 0.000 0.207 76 K C 2.225 178.818 176.600 -0.012 0.000 1.049 76 K CA 1.970 58.298 56.287 0.068 0.000 0.931 76 K CB -0.895 31.765 32.500 0.266 0.000 0.714 76 K HN 0.483 nan 8.250 nan 0.000 0.440 77 T N -0.091 114.409 114.554 -0.091 0.000 2.788 77 T HA -0.128 4.222 4.350 0.000 0.000 0.268 77 T C 1.876 176.353 174.700 -0.373 0.000 1.044 77 T CA 0.860 62.814 62.100 -0.242 0.000 1.139 77 T CB -0.018 68.696 68.868 -0.256 0.000 0.867 77 T HN 0.053 nan 8.240 nan 0.000 0.454 78 Q N 1.139 120.678 119.800 -0.434 0.000 2.079 78 Q HA -0.043 4.297 4.340 0.000 0.000 0.200 78 Q C 2.354 178.212 176.000 -0.236 0.000 0.974 78 Q CA 1.557 57.138 55.803 -0.371 0.000 0.840 78 Q CB -0.290 28.188 28.738 -0.433 0.000 0.898 78 Q HN 0.752 nan 8.270 nan 0.000 0.430 79 E N 0.574 120.658 120.200 -0.193 0.000 2.153 79 E HA -0.184 4.166 4.350 0.000 0.000 0.194 79 E C 1.506 177.992 176.600 -0.190 0.000 0.988 79 E CA 0.792 57.114 56.400 -0.130 0.000 0.811 79 E CB 0.078 29.746 29.700 -0.054 0.000 0.746 79 E HN 0.165 nan 8.360 nan 0.000 0.466 80 E N 0.524 120.532 120.200 -0.319 0.000 2.502 80 E HA -0.018 4.332 4.350 0.000 0.000 0.194 80 E C -0.555 175.850 176.600 -0.325 0.000 1.062 80 E CA 0.094 56.234 56.400 -0.434 0.000 0.867 80 E CB -0.344 28.789 29.700 -0.944 0.000 0.888 80 E HN 0.226 nan 8.360 nan 0.000 0.510 81 N N 0.050 118.599 118.700 -0.252 0.000 2.727 81 N HA -0.227 4.513 4.740 0.000 0.000 0.249 81 N C -0.842 174.564 175.510 -0.173 0.000 1.048 81 N CA 0.300 53.242 53.050 -0.181 0.000 0.714 81 N CB -1.226 37.188 38.487 -0.121 0.000 0.959 81 N HN 0.244 nan 8.380 nan 0.000 0.544 82 I N 0.850 121.276 120.570 -0.239 0.000 2.325 82 I HA 0.359 4.529 4.170 0.000 0.000 0.291 82 I C 0.736 176.756 176.117 -0.160 0.000 1.019 82 I CA -0.543 60.632 61.300 -0.208 0.000 1.302 82 I CB 1.041 38.826 38.000 -0.360 0.000 1.401 82 I HN 0.201 nan 8.210 nan 0.000 0.485 83 A N 6.898 129.685 122.820 -0.054 0.000 2.289 83 A HA 0.651 4.971 4.320 0.000 0.000 0.298 83 A C -0.286 177.319 177.584 0.034 0.000 1.208 83 A CA -0.314 51.719 52.037 -0.005 0.000 0.845 83 A CB 0.276 19.298 19.000 0.038 0.000 1.125 83 A HN 0.963 nan 8.150 nan 0.000 0.517 84 C N 0.927 120.239 119.300 0.021 0.000 3.275 84 C HA 0.567 5.027 4.460 0.000 0.000 0.340 84 C C -0.917 174.129 174.990 0.093 0.000 1.366 84 C CA -1.286 57.768 59.018 0.060 0.000 1.227 84 C CB 0.834 28.497 27.740 -0.128 0.000 1.512 84 C HN 0.784 nan 8.230 nan 0.000 0.461 85 N N 1.316 120.096 118.700 0.133 0.000 2.456 85 N HA 0.395 5.135 4.740 0.000 0.000 0.288 85 N C -1.145 174.452 175.510 0.146 0.000 1.059 85 N CA -0.056 53.091 53.050 0.161 0.000 0.946 85 N CB 1.696 40.283 38.487 0.168 0.000 1.150 85 N HN 0.748 nan 8.380 nan 0.000 0.479 86 Q N 1.886 121.794 119.800 0.181 0.000 2.312 86 Q HA 0.509 4.849 4.340 0.000 0.000 0.263 86 Q C -1.064 175.138 176.000 0.336 0.000 0.995 86 Q CA -0.803 55.088 55.803 0.146 0.000 0.853 86 Q CB 1.574 30.235 28.738 -0.129 0.000 1.300 86 Q HN 0.486 nan 8.270 nan 0.000 0.448 87 V N 0.524 120.621 119.914 0.305 0.000 2.962 87 V HA 0.724 4.844 4.120 0.000 0.000 0.313 87 V C -0.481 175.814 176.094 0.335 0.000 1.099 87 V CA -0.969 61.537 62.300 0.343 0.000 0.971 87 V CB 1.632 33.587 31.823 0.220 0.000 1.028 87 V HN 0.519 nan 8.190 nan 0.000 0.430 88 V N 2.171 122.259 119.914 0.290 0.000 2.546 88 V HA 0.526 4.646 4.120 0.000 0.000 0.284 88 V C 1.354 177.433 176.094 -0.024 0.000 1.050 88 V CA 0.514 62.803 62.300 -0.018 0.000 0.981 88 V CB 0.679 32.495 31.823 -0.012 0.000 0.990 88 V HN 1.179 nan 8.190 nan 0.000 0.474 89 T N -0.522 113.964 114.554 -0.114 0.000 2.969 89 T HA 0.268 4.618 4.350 0.000 0.000 0.250 89 T C 0.292 174.959 174.700 -0.055 0.000 1.021 89 T CA 0.468 62.546 62.100 -0.038 0.000 1.003 89 T CB 0.066 68.923 68.868 -0.019 0.000 1.040 89 T HN 0.922 nan 8.240 nan 0.000 0.492 90 E N -0.415 119.712 120.200 -0.121 0.000 2.392 90 E HA 0.600 4.950 4.350 0.000 0.000 0.279 90 E C -1.290 175.255 176.600 -0.092 0.000 0.964 90 E CA -1.449 54.903 56.400 -0.080 0.000 0.777 90 E CB 1.481 31.132 29.700 -0.080 0.000 1.249 90 E HN 0.228 nan 8.360 nan 0.000 0.449 91 G N 1.670 110.488 108.800 0.029 0.000 2.753 91 G HA2 0.481 4.441 3.960 0.000 0.000 0.295 91 G HA3 0.481 4.441 3.960 0.000 0.000 0.295 91 G C -1.427 173.533 174.900 0.100 0.000 1.437 91 G CA -0.606 44.541 45.100 0.078 0.000 1.094 91 G HN 0.422 nan 8.290 nan 0.000 0.540 95 Y N 2.501 122.791 120.300 -0.016 0.000 2.369 95 Y HA 0.344 4.893 4.550 -0.001 0.000 0.337 95 Y C 1.165 177.044 175.900 -0.036 0.000 0.961 95 Y CA -0.616 57.463 58.100 -0.034 0.000 1.186 95 Y CB 0.828 39.263 38.460 -0.042 0.000 1.139 95 Y HN 0.529 nan 8.280 nan 0.000 0.494 96 I N 1.663 122.277 120.570 0.073 0.000 2.927 96 I HA 0.245 4.415 4.170 0.000 0.000 0.268 96 I C 0.957 177.094 176.117 0.033 0.000 1.153 96 I CA 0.377 61.699 61.300 0.038 0.000 1.459 96 I CB 0.380 38.381 38.000 0.001 0.000 1.149 96 I HN 0.602 nan 8.210 nan 0.000 0.443 97 A N 0.378 123.209 122.820 0.018 0.000 2.606 97 A HA 0.710 5.030 4.320 0.000 0.000 0.293 97 A C -2.726 174.805 177.584 -0.089 0.000 1.082 97 A CA -1.087 50.941 52.037 -0.015 0.000 0.685 97 A CB 0.625 19.630 19.000 0.007 0.000 1.284 97 A HN -0.184 nan 8.150 nan 0.000 0.408 98 P HA 0.472 nan 4.420 nan 0.000 0.274 98 P C -0.789 176.217 177.300 -0.490 0.000 1.237 98 P CA -0.309 62.537 63.100 -0.422 0.000 0.793 98 P CB 0.834 32.099 31.700 -0.725 0.000 0.977 99 V N 2.437 122.148 119.914 -0.339 0.000 2.398 99 V HA 0.172 4.292 4.120 0.000 0.000 0.286 99 V C -0.045 175.966 176.094 -0.139 0.000 1.026 99 V CA 0.011 62.208 62.300 -0.172 0.000 0.868 99 V CB 0.718 32.515 31.823 -0.045 0.000 0.982 99 V HN 0.494 nan 8.190 nan 0.000 0.443 100 Y N 2.881 123.210 120.300 0.048 0.000 2.481 100 Y HA 0.558 5.108 4.550 0.000 0.000 0.247 100 Y C 1.228 177.150 175.900 0.037 0.000 1.151 100 Y CA 0.173 58.297 58.100 0.041 0.000 1.238 100 Y CB 1.012 39.495 38.460 0.037 0.000 1.179 100 Y HN 0.715 nan 8.280 nan 0.000 0.524 101 G N -0.411 108.487 108.800 0.163 0.000 3.135 101 G HA2 0.347 4.307 3.960 0.000 0.000 0.278 101 G HA3 0.347 4.307 3.960 0.000 0.000 0.278 101 G C -1.147 173.798 174.900 0.075 0.000 1.302 101 G CA -1.279 43.886 45.100 0.108 0.000 0.880 101 G HN -0.061 nan 8.290 nan 0.000 0.574 102 R N -0.339 120.196 120.500 0.057 0.000 2.523 102 R HA 0.072 4.412 4.340 0.000 0.000 0.281 102 R C -0.268 176.059 176.300 0.043 0.000 0.969 102 R CA 0.197 56.322 56.100 0.041 0.000 1.093 102 R CB -0.202 30.119 30.300 0.035 0.000 0.917 102 R HN 0.278 nan 8.270 nan 0.000 0.408 103 I N 5.184 125.772 120.570 0.030 0.000 2.395 103 I HA 0.243 4.413 4.170 0.000 0.000 0.289 103 I C 0.404 176.534 176.117 0.021 0.000 1.023 103 I CA 0.046 61.360 61.300 0.023 0.000 1.350 103 I CB 1.156 39.162 38.000 0.010 0.000 1.409 103 I HN 0.511 nan 8.210 nan 0.000 0.507 104 R N 5.204 125.724 120.500 0.032 0.000 2.483 104 R HA 0.687 5.027 4.340 0.000 0.000 0.303 104 R C -1.125 175.195 176.300 0.034 0.000 0.987 104 R CA -0.661 55.462 56.100 0.039 0.000 0.881 104 R CB 2.033 32.371 30.300 0.064 0.000 1.177 104 R HN 0.719 nan 8.270 nan 0.000 0.451 105 A N 4.849 127.670 122.820 0.002 0.000 2.288 105 A HA 0.625 4.946 4.320 0.000 0.000 0.320 105 A C -0.333 177.241 177.584 -0.016 0.000 1.217 105 A CA -0.622 51.398 52.037 -0.029 0.000 0.840 105 A CB 0.548 19.495 19.000 -0.088 0.000 1.179 105 A HN 0.684 nan 8.150 nan 0.000 0.504 106 I N 1.913 122.478 120.570 -0.007 0.000 2.406 106 I HA 0.370 4.540 4.170 0.000 0.000 0.290 106 I C -0.483 175.571 176.117 -0.106 0.000 0.999 106 I CA -0.420 60.852 61.300 -0.047 0.000 1.124 106 I CB 1.709 39.719 38.000 0.016 0.000 1.289 106 I HN 0.639 nan 8.210 nan 0.000 0.441 107 C N 6.367 125.571 119.300 -0.160 0.000 2.369 107 C HA 0.536 4.996 4.460 0.000 0.000 0.322 107 C C -0.237 174.616 174.990 -0.228 0.000 1.258 107 C CA -0.481 58.460 59.018 -0.129 0.000 1.487 107 C CB 0.059 27.764 27.740 -0.058 0.000 2.165 107 C HN 0.779 nan 8.230 nan 0.000 0.483 108 H N 3.213 122.315 119.070 0.052 0.000 2.487 108 H HA 0.543 5.099 4.556 -0.000 0.000 0.333 108 H C 0.719 176.063 175.328 0.027 0.000 1.114 108 H CA 0.463 56.537 56.048 0.044 0.000 1.310 108 H CB 1.250 31.033 29.762 0.035 0.000 1.462 108 H HN 0.954 nan 8.280 nan 0.000 0.516 109 A N 4.363 127.277 122.820 0.157 0.000 2.531 109 A HA 0.181 4.501 4.320 0.000 0.000 0.236 109 A C -1.926 175.688 177.584 0.051 0.000 1.062 109 A CA -1.024 51.063 52.037 0.083 0.000 0.760 109 A CB -0.421 18.637 19.000 0.098 0.000 0.995 109 A HN 0.541 nan 8.150 nan 0.000 0.501 110 P HA 0.182 nan 4.420 nan 0.000 0.272 110 P C -0.523 176.773 177.300 -0.008 0.000 1.230 110 P CA -0.375 62.707 63.100 -0.031 0.000 0.788 110 P CB 0.373 32.011 31.700 -0.103 0.000 0.949 111 D N 0.724 121.119 120.400 -0.008 0.000 2.354 111 D HA -0.023 4.617 4.640 0.000 0.000 0.238 111 D C 1.285 177.597 176.300 0.020 0.000 1.250 111 D CA 0.006 54.010 54.000 0.006 0.000 0.911 111 D CB 0.370 41.171 40.800 0.001 0.000 1.163 111 D HN 0.411 nan 8.370 nan 0.000 0.456 112 E N -0.127 120.093 120.200 0.033 0.000 2.153 112 E HA -0.162 4.188 4.350 0.000 0.000 0.194 112 E C 1.620 178.256 176.600 0.059 0.000 0.988 112 E CA 0.903 57.336 56.400 0.056 0.000 0.811 112 E CB 0.211 29.942 29.700 0.052 0.000 0.746 112 E HN 0.350 nan 8.360 nan 0.000 0.466 113 E N 0.604 120.827 120.200 0.038 0.000 2.051 113 E HA -0.202 4.148 4.350 0.000 0.000 0.192 113 E C 1.968 178.592 176.600 0.039 0.000 0.991 113 E CA 0.981 57.405 56.400 0.039 0.000 0.799 113 E CB -0.074 29.641 29.700 0.024 0.000 0.748 113 E HN 0.415 nan 8.360 nan 0.000 0.449 114 E N 0.642 120.852 120.200 0.015 0.000 2.051 114 E HA -0.152 4.198 4.350 0.000 0.000 0.192 114 E C 2.412 179.013 176.600 0.002 0.000 0.991 114 E CA 0.710 57.106 56.400 -0.007 0.000 0.799 114 E CB -0.156 29.514 29.700 -0.051 0.000 0.748 114 E HN 0.190 nan 8.360 nan 0.000 0.449 115 L N 0.625 121.852 121.223 0.006 0.000 2.046 115 L HA -0.206 4.134 4.340 0.000 0.000 0.208 115 L C 2.634 179.585 176.870 0.136 0.000 1.077 115 L CA 1.075 55.928 54.840 0.021 0.000 0.747 115 L CB -0.503 41.632 42.059 0.126 0.000 0.896 115 L HN 0.144 nan 8.230 nan 0.000 0.432 116 A N 0.246 123.171 122.820 0.175 0.000 1.908 116 A HA -0.231 4.089 4.320 0.000 0.000 0.218 116 A C 2.040 179.722 177.584 0.163 0.000 1.181 116 A CA 2.027 54.184 52.037 0.201 0.000 0.627 116 A CB -0.614 18.467 19.000 0.136 0.000 0.818 116 A HN 0.445 nan 8.150 nan 0.000 0.445 117 N N -0.891 117.880 118.700 0.118 0.000 2.104 117 N HA -0.154 4.586 4.740 0.000 0.000 0.190 117 N C 1.418 177.016 175.510 0.147 0.000 1.024 117 N CA 1.662 54.779 53.050 0.112 0.000 0.853 117 N CB -0.649 37.882 38.487 0.074 0.000 1.008 117 N HN 0.578 nan 8.380 nan 0.000 0.424 118 F N 0.827 120.726 119.950 -0.086 0.000 2.113 118 F HA -0.052 4.475 4.527 0.000 0.000 0.297 118 F C 1.799 177.540 175.800 -0.099 0.000 1.103 118 F CA 1.124 59.020 58.000 -0.172 0.000 1.248 118 F CB -0.499 38.261 39.000 -0.401 0.000 0.999 118 F HN -0.155 nan 8.300 nan 0.000 0.475 119 F N 0.870 120.795 119.950 -0.041 0.000 2.234 119 F HA -0.069 4.459 4.527 0.001 0.000 0.299 119 F C 2.297 178.098 175.800 0.003 0.000 1.087 119 F CA 1.454 59.373 58.000 -0.135 0.000 1.340 119 F CB -1.283 37.681 39.000 -0.059 0.000 1.031 119 F HN 0.083 nan 8.300 nan 0.000 0.500 120 D N -0.986 119.532 120.400 0.197 0.000 2.097 120 D HA -0.235 4.405 4.640 0.000 0.000 0.195 120 D C 2.160 178.534 176.300 0.123 0.000 0.989 120 D CA 1.501 55.588 54.000 0.144 0.000 0.827 120 D CB -0.151 40.722 40.800 0.123 0.000 0.966 120 D HN 0.289 nan 8.370 nan 0.000 0.456 121 H N -1.358 117.734 119.070 0.036 0.000 2.352 121 H HA -0.121 4.435 4.556 0.001 0.000 0.299 121 H C 1.744 177.075 175.328 0.005 0.000 1.097 121 H CA 1.832 57.891 56.048 0.018 0.000 1.311 121 H CB -0.448 29.334 29.762 0.034 0.000 1.377 121 H HN 0.239 nan 8.280 nan 0.000 0.504 122 F N 1.117 121.019 119.950 -0.080 0.000 2.134 122 F HA -0.131 4.396 4.527 -0.000 0.000 0.299 122 F C 2.186 177.926 175.800 -0.099 0.000 1.097 122 F CA 1.583 59.507 58.000 -0.127 0.000 1.264 122 F CB -0.125 38.758 39.000 -0.196 0.000 1.001 122 F HN 0.132 nan 8.300 nan 0.000 0.479 123 E N 0.421 120.617 120.200 -0.007 0.000 2.038 123 E HA -0.192 4.158 4.350 0.000 0.000 0.195 123 E C 2.366 178.858 176.600 -0.180 0.000 1.000 123 E CA 1.703 58.053 56.400 -0.084 0.000 0.803 123 E CB -0.229 29.485 29.700 0.025 0.000 0.750 123 E HN 0.359 nan 8.360 nan 0.000 0.448 124 R N -0.176 120.225 120.500 -0.164 0.000 2.062 124 R HA -0.038 4.302 4.340 0.000 0.000 0.231 124 R C 2.001 178.149 176.300 -0.254 0.000 1.136 124 R CA 1.527 57.516 56.100 -0.186 0.000 0.948 124 R CB -0.099 30.102 30.300 -0.165 0.000 0.845 124 R HN -0.020 nan 8.270 nan 0.000 0.430 125 K N -1.475 118.708 120.400 -0.361 0.000 2.360 125 K HA 0.146 4.466 4.320 0.000 0.000 0.196 125 K C 0.781 177.195 176.600 -0.309 0.000 1.049 125 K CA 0.507 56.599 56.287 -0.325 0.000 1.049 125 K CB 1.282 33.545 32.500 -0.394 0.000 0.881 125 K HN 0.372 nan 8.250 nan 0.000 0.542 126 G N 1.635 110.149 108.800 -0.478 0.000 2.189 126 G HA2 -0.320 3.640 3.960 0.000 0.000 0.267 126 G HA3 -0.320 3.640 3.960 0.000 0.000 0.267 126 G C -0.224 174.447 174.900 -0.381 0.000 0.975 126 G CA 0.784 45.502 45.100 -0.636 0.000 0.644 126 G HN 0.258 nan 8.290 nan 0.000 0.537 127 K N -0.295 120.017 120.400 -0.147 0.000 2.426 127 K HA 0.849 5.169 4.320 0.000 0.000 0.251 127 K C -0.217 176.545 176.600 0.270 0.000 0.941 127 K CA 0.109 56.471 56.287 0.125 0.000 0.808 127 K CB 2.471 35.037 32.500 0.109 0.000 1.265 127 K HN 1.003 nan 8.250 nan 0.000 0.432 128 A N 2.015 125.035 122.820 0.333 0.000 2.589 128 A HA 0.735 5.055 4.320 0.000 0.000 0.296 128 A C -1.464 176.355 177.584 0.392 0.000 1.062 128 A CA -0.813 51.428 52.037 0.340 0.000 0.686 128 A CB 1.413 20.439 19.000 0.043 0.000 1.282 128 A HN 0.660 nan 8.150 nan 0.000 0.404 129 R N -0.174 120.547 120.500 0.369 0.000 2.807 129 R HA 0.821 5.162 4.340 0.000 0.000 0.276 129 R C -1.569 174.802 176.300 0.119 0.000 0.979 129 R CA -0.653 55.605 56.100 0.263 0.000 0.928 129 R CB 2.386 32.751 30.300 0.108 0.000 1.191 129 R HN 0.714 nan 8.270 nan 0.000 0.471 130 I N -0.105 120.411 120.570 -0.090 0.000 2.775 130 I HA 0.290 4.460 4.170 0.000 0.000 0.295 130 I C -1.277 174.763 176.117 -0.129 0.000 1.287 130 I CA 0.008 61.118 61.300 -0.316 0.000 1.029 130 I CB 2.637 40.048 38.000 -0.982 0.000 1.282 130 I HN 0.489 nan 8.210 nan 0.000 0.426 131 S N 6.306 121.941 115.700 -0.108 0.000 2.525 131 S HA 0.863 5.333 4.470 0.000 0.000 0.290 131 S C -0.825 173.764 174.600 -0.018 0.000 1.152 131 S CA -0.421 57.761 58.200 -0.031 0.000 1.072 131 S CB 1.179 64.346 63.200 -0.056 0.000 1.027 131 S HN 0.416 nan 8.310 nan 0.000 0.500 132 L N 2.251 123.520 121.223 0.077 0.000 2.359 132 L HA 0.669 5.009 4.340 0.000 0.000 0.256 132 L C -0.725 176.218 176.870 0.122 0.000 1.026 132 L CA -0.613 54.274 54.840 0.078 0.000 0.828 132 L CB 1.940 44.035 42.059 0.059 0.000 1.406 132 L HN 0.482 nan 8.230 nan 0.000 0.413 133 E N 0.032 120.306 120.200 0.123 0.000 2.343 133 E HA 0.879 5.229 4.350 0.000 0.000 0.270 133 E C -1.341 175.369 176.600 0.182 0.000 0.895 133 E CA -0.673 55.812 56.400 0.142 0.000 0.767 133 E CB 2.340 32.083 29.700 0.071 0.000 1.248 133 E HN 0.684 nan 8.360 nan 0.000 0.440 134 A N 0.844 123.799 122.820 0.224 0.000 2.515 134 A HA 0.946 5.266 4.320 0.000 0.000 0.296 134 A C -1.419 176.196 177.584 0.052 0.000 1.094 134 A CA -0.390 51.711 52.037 0.107 0.000 0.718 134 A CB 1.684 20.701 19.000 0.028 0.000 1.307 134 A HN 0.609 nan 8.150 nan 0.000 0.408 135 A N 0.460 123.274 122.820 -0.010 0.000 2.454 135 A HA 0.844 5.164 4.320 0.000 0.000 0.302 135 A C -1.140 176.327 177.584 -0.195 0.000 1.079 135 A CA -0.417 51.536 52.037 -0.141 0.000 0.731 135 A CB 0.957 19.842 19.000 -0.193 0.000 1.299 135 A HN 0.813 nan 8.150 nan 0.000 0.413 136 I N 1.017 121.385 120.570 -0.335 0.000 2.498 136 I HA 0.443 4.613 4.170 0.000 0.000 0.290 136 I C -1.439 174.444 176.117 -0.389 0.000 1.032 136 I CA -0.378 60.785 61.300 -0.227 0.000 1.073 136 I CB 1.841 39.770 38.000 -0.119 0.000 1.251 136 I HN 0.665 nan 8.210 nan 0.000 0.426 137 Y N 3.574 123.881 120.300 0.012 0.000 2.468 137 Y HA 0.319 4.870 4.550 0.001 0.000 0.342 137 Y C 0.737 176.655 175.900 0.030 0.000 1.021 137 Y CA -0.510 57.604 58.100 0.023 0.000 1.079 137 Y CB 1.570 40.047 38.460 0.028 0.000 1.226 137 Y HN 0.541 nan 8.280 nan 0.000 0.460 138 N N 0.083 118.898 118.700 0.191 0.000 2.499 138 N HA -0.068 4.672 4.740 0.000 0.000 0.182 138 N C 0.762 176.369 175.510 0.162 0.000 1.034 138 N CA 0.774 53.919 53.050 0.157 0.000 0.882 138 N CB 0.386 38.952 38.487 0.131 0.000 1.125 138 N HN 0.682 nan 8.380 nan 0.000 0.436 139 D N -0.167 120.328 120.400 0.160 0.000 2.323 139 D HA 0.102 4.742 4.640 0.000 0.000 0.209 139 D C -0.099 176.250 176.300 0.082 0.000 0.973 139 D CA 0.433 54.504 54.000 0.117 0.000 0.874 139 D CB 0.469 41.334 40.800 0.107 0.000 0.930 139 D HN 0.310 nan 8.370 nan 0.000 0.521 140 A N 0.019 122.887 122.820 0.080 0.000 2.386 140 A HA 0.362 4.682 4.320 0.000 0.000 0.311 140 A C -0.419 177.171 177.584 0.010 0.000 1.068 140 A CA -0.561 51.486 52.037 0.017 0.000 0.743 140 A CB 1.764 20.736 19.000 -0.046 0.000 1.258 140 A HN 0.211 nan 8.150 nan 0.000 0.429 141 C N 4.212 123.508 119.300 -0.006 0.000 2.518 141 C HA 0.498 4.958 4.460 0.000 0.000 0.456 141 C C 0.588 175.548 174.990 -0.050 0.000 1.016 141 C CA -0.259 58.755 59.018 -0.008 0.000 1.210 141 C CB -2.913 24.828 27.740 0.002 0.000 1.542 141 C HN 0.557 nan 8.230 nan 0.000 0.545 145 I N 3.040 123.956 120.570 0.576 0.000 2.460 145 I HA 0.347 4.517 4.170 0.000 0.000 0.297 145 I C 1.137 177.369 176.117 0.191 0.000 1.139 145 I CA 0.143 61.689 61.300 0.410 0.000 1.340 145 I CB 0.336 38.591 38.000 0.425 0.000 1.444 145 I HN 0.886 nan 8.210 nan 0.000 0.557 146 E N 6.698 126.967 120.200 0.114 0.000 2.266 146 E HA 0.456 4.806 4.350 0.000 0.000 0.277 146 E C -1.373 175.268 176.600 0.067 0.000 1.018 146 E CA -0.929 55.494 56.400 0.039 0.000 0.840 146 E CB 0.376 30.065 29.700 -0.019 0.000 1.082 146 E HN 0.537 nan 8.360 nan 0.000 0.395 147 P HA -0.140 nan 4.420 nan 0.000 0.216 147 P C 1.568 178.890 177.300 0.037 0.000 1.153 147 P CA 2.852 65.971 63.100 0.031 0.000 0.858 147 P CB -0.338 nan 31.700 nan 0.000 0.789 148 E N -0.876 119.340 120.200 0.026 0.000 1.997 148 E HA -0.087 4.264 4.350 0.000 0.000 0.201 148 E C 1.424 178.054 176.600 0.050 0.000 1.011 148 E CA 1.662 58.078 56.400 0.026 0.000 0.847 148 E CB -2.088 27.617 29.700 0.008 0.000 0.787 148 E HN 0.526 nan 8.360 nan 0.000 0.472 149 T N 1.401 115.987 114.554 0.053 0.000 2.908 149 T HA 0.273 4.623 4.350 0.000 0.000 0.301 149 T C 0.260 175.089 174.700 0.216 0.000 1.019 149 T CA 0.205 62.365 62.100 0.100 0.000 1.152 149 T CB 0.633 69.501 68.868 0.000 0.000 0.966 149 T HN 0.394 nan 8.240 nan 0.000 0.540 150 K N 4.622 125.134 120.400 0.186 0.000 2.297 150 K HA 0.223 4.543 4.320 0.000 0.000 0.286 150 K C -2.215 174.496 176.600 0.184 0.000 1.053 150 K CA -1.880 54.499 56.287 0.154 0.000 0.940 150 K CB 0.450 33.005 32.500 0.091 0.000 1.019 150 K HN 0.345 nan 8.250 nan 0.000 0.475 151 P HA 0.107 nan 4.420 nan 0.000 0.276 151 P C -0.176 177.022 177.300 -0.171 0.000 1.244 151 P CA -0.383 62.511 63.100 -0.343 0.000 0.801 151 P CB 1.302 32.658 31.700 -0.573 0.000 1.006 152 S N -0.514 115.068 115.700 -0.197 0.000 2.406 152 S HA 0.068 4.538 4.470 0.000 0.000 0.228 152 S C 0.831 175.365 174.600 -0.110 0.000 1.020 152 S CA 0.534 58.675 58.200 -0.098 0.000 0.965 152 S CB -0.023 63.137 63.200 -0.067 0.000 0.798 152 S HN 0.340 nan 8.310 nan 0.000 0.488 153 V N 1.513 121.314 119.914 -0.188 0.000 2.808 153 V HA 0.389 4.509 4.120 0.000 0.000 0.308 153 V C -1.125 174.847 176.094 -0.203 0.000 1.099 153 V CA -0.978 61.205 62.300 -0.196 0.000 0.920 153 V CB 2.328 34.033 31.823 -0.197 0.000 1.014 153 V HN 0.078 nan 8.190 nan 0.000 0.425 154 K N 3.704 124.004 120.400 -0.167 0.000 2.270 154 K HA 0.703 5.023 4.320 0.000 0.000 0.255 154 K C -1.394 175.182 176.600 -0.040 0.000 0.936 154 K CA -0.489 55.738 56.287 -0.099 0.000 0.809 154 K CB 2.742 35.191 32.500 -0.084 0.000 1.131 154 K HN 0.544 nan 8.250 nan 0.000 0.427 155 F N 2.549 122.411 119.950 -0.146 0.000 2.551 155 F HA 0.447 4.974 4.527 0.001 0.000 0.316 155 F C -1.292 174.467 175.800 -0.070 0.000 1.089 155 F CA -0.575 57.350 58.000 -0.125 0.000 0.915 155 F CB 1.573 40.477 39.000 -0.161 0.000 1.186 155 F HN 0.704 nan 8.300 nan 0.000 0.456 156 N N 2.891 121.042 118.700 -0.915 0.000 2.260 156 N HA 0.765 5.505 4.740 0.000 0.000 0.293 156 N C -1.230 173.636 175.510 -1.073 0.000 1.058 156 N CA -0.676 51.961 53.050 -0.688 0.000 0.824 156 N CB 2.267 40.573 38.487 -0.302 0.000 1.551 156 N HN 0.870 nan 8.380 nan 0.000 0.475 157 G N -0.104 108.339 108.800 -0.594 0.000 2.672 157 G HA2 0.543 4.503 3.960 0.000 0.000 0.292 157 G HA3 0.543 4.503 3.960 0.000 0.000 0.292 157 G C -1.910 172.904 174.900 -0.144 0.000 1.375 157 G CA -0.669 44.202 45.100 -0.382 0.000 0.890 157 G HN 0.675 nan 8.290 nan 0.000 0.476 158 Q N -0.589 119.037 119.800 -0.290 0.000 2.377 158 Q HA 0.671 5.011 4.340 0.000 0.000 0.271 158 Q C -1.849 173.898 176.000 -0.423 0.000 1.077 158 Q CA -0.788 54.906 55.803 -0.182 0.000 0.820 158 Q CB 2.256 30.923 28.738 -0.117 0.000 1.347 158 Q HN 0.558 nan 8.270 nan 0.000 0.444 159 Y N -0.111 120.197 120.300 0.013 0.000 2.524 159 Y HA 0.740 5.290 4.550 0.001 0.000 0.347 159 Y C -0.497 175.441 175.900 0.062 0.000 1.005 159 Y CA -0.767 57.358 58.100 0.042 0.000 1.025 159 Y CB 2.552 41.001 38.460 -0.019 0.000 1.275 159 Y HN 0.695 nan 8.280 nan 0.000 0.460 160 A N 3.325 126.286 122.820 0.234 0.000 2.401 160 A HA 0.884 5.204 4.320 0.000 0.000 0.310 160 A C -1.101 176.623 177.584 0.234 0.000 1.075 160 A CA -0.806 51.374 52.037 0.239 0.000 0.746 160 A CB 0.884 19.992 19.000 0.180 0.000 1.277 160 A HN 0.749 nan 8.150 nan 0.000 0.425 161 I N -0.337 120.378 120.570 0.242 0.000 2.441 161 I HA 0.815 4.985 4.170 0.000 0.000 0.295 161 I C -1.327 174.952 176.117 0.271 0.000 0.994 161 I CA -0.813 60.566 61.300 0.132 0.000 1.144 161 I CB 1.543 39.467 38.000 -0.127 0.000 1.314 161 I HN 0.461 nan 8.210 nan 0.000 0.445 162 L N 4.432 125.830 121.223 0.292 0.000 2.401 162 L HA 0.517 4.857 4.340 0.000 0.000 0.266 162 L C -0.159 176.943 176.870 0.387 0.000 0.991 162 L CA -0.920 54.119 54.840 0.332 0.000 0.818 162 L CB 2.090 44.266 42.059 0.194 0.000 1.321 162 L HN 0.653 nan 8.230 nan 0.000 0.413 163 K N 2.060 122.627 120.400 0.279 0.000 2.489 163 K HA 0.066 4.386 4.320 0.000 0.000 0.278 163 K C 0.148 176.830 176.600 0.137 0.000 1.000 163 K CA -0.200 56.187 56.287 0.166 0.000 1.012 163 K CB 0.481 32.936 32.500 -0.075 0.000 0.903 163 K HN 0.499 nan 8.250 nan 0.000 0.485 164 N N 0.000 118.783 118.700 0.138 0.000 1.763 164 N HA 0.000 4.740 4.740 0.000 0.000 0.220 164 N CA 0.000 53.107 53.050 0.095 0.000 0.885 164 N CB 0.000 38.542 38.487 0.092 0.000 1.341 164 N HN 0.000 nan 8.380 nan 0.000 0.667