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 2cfx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLDQIDLNI IEELKKDSRL SMRELGRKIK LSPPSVTERV RQLESFGIIK DATA SEQUENCE QYTLEVDQKK LGLPVSCIVE ATVKNADYER FKSYIQTLPN IEFCYRIAGA DATA SEQUENCE ACYMLKINAE SLEAVEDFIN KTSPYAQTVT HVIFSEIDTK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.110 176.300 -0.317 0.000 1.140 1 M CA 0.000 54.924 55.300 -0.627 0.000 0.988 1 M CB 0.000 31.906 32.600 -1.157 0.000 1.302 2 K N 4.037 124.312 120.400 -0.208 0.000 2.273 2 K HA 0.629 4.949 4.320 -0.000 0.000 0.287 2 K C -0.977 175.555 176.600 -0.113 0.000 1.089 2 K CA -0.310 55.901 56.287 -0.127 0.000 0.909 2 K CB 0.263 32.712 32.500 -0.086 0.000 1.123 2 K HN 0.573 nan 8.250 nan 0.000 0.473 3 L N 2.792 123.956 121.223 -0.098 0.000 2.439 3 L HA 0.307 4.647 4.340 -0.000 0.000 0.269 3 L C 0.751 177.592 176.870 -0.048 0.000 1.179 3 L CA 0.276 55.074 54.840 -0.070 0.000 0.828 3 L CB 1.179 43.202 42.059 -0.059 0.000 1.106 3 L HN 0.962 nan 8.230 nan 0.000 0.467 4 D N -0.077 120.301 120.400 -0.035 0.000 2.650 4 D HA 0.206 4.846 4.640 -0.000 0.000 0.255 4 D C 0.506 176.795 176.300 -0.018 0.000 1.135 4 D CA -0.658 53.327 54.000 -0.025 0.000 1.099 4 D CB 0.374 41.161 40.800 -0.021 0.000 1.273 4 D HN 0.302 nan 8.370 nan 0.000 0.628 5 Q N -0.438 119.354 119.800 -0.014 0.000 2.135 5 Q HA -0.051 4.289 4.340 -0.000 0.000 0.204 5 Q C 1.756 177.752 176.000 -0.006 0.000 0.981 5 Q CA 1.699 57.496 55.803 -0.009 0.000 0.856 5 Q CB -0.544 28.189 28.738 -0.007 0.000 0.902 5 Q HN 0.666 nan 8.270 nan 0.000 0.425 6 I N 0.404 120.971 120.570 -0.004 0.000 2.286 6 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 6 I C 1.552 177.671 176.117 0.003 0.000 1.115 6 I CA 1.183 62.483 61.300 0.001 0.000 1.392 6 I CB -0.349 37.653 38.000 0.002 0.000 1.065 6 I HN 0.212 nan 8.210 nan 0.000 0.418 7 D N 0.964 121.364 120.400 -0.001 0.000 2.104 7 D HA -0.157 4.483 4.640 -0.000 0.000 0.194 7 D C 2.360 178.661 176.300 0.001 0.000 0.994 7 D CA 1.340 55.341 54.000 0.001 0.000 0.830 7 D CB -0.277 40.517 40.800 -0.009 0.000 0.959 7 D HN 0.317 nan 8.370 nan 0.000 0.452 8 L N 0.887 122.108 121.223 -0.004 0.000 2.083 8 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 8 L C 2.073 178.943 176.870 0.001 0.000 1.083 8 L CA 0.811 55.648 54.840 -0.004 0.000 0.752 8 L CB -0.521 41.533 42.059 -0.008 0.000 0.899 8 L HN -0.017 nan 8.230 nan 0.000 0.433 9 N N 0.668 119.370 118.700 0.003 0.000 2.120 9 N HA -0.142 4.598 4.740 -0.000 0.000 0.188 9 N C 1.921 177.439 175.510 0.013 0.000 1.024 9 N CA 1.323 54.377 53.050 0.007 0.000 0.852 9 N CB -0.305 38.186 38.487 0.007 0.000 1.003 9 N HN 0.297 nan 8.380 nan 0.000 0.424 10 I N 1.137 121.717 120.570 0.017 0.000 2.163 10 I HA -0.262 3.908 4.170 -0.000 0.000 0.243 10 I C 2.038 178.173 176.117 0.029 0.000 1.085 10 I CA 1.082 62.398 61.300 0.027 0.000 1.347 10 I CB -0.218 37.802 38.000 0.033 0.000 1.044 10 I HN 0.044 nan 8.210 nan 0.000 0.408 11 I N 0.713 121.294 120.570 0.018 0.000 2.179 11 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 11 I C 2.587 178.710 176.117 0.010 0.000 1.088 11 I CA 1.826 63.132 61.300 0.010 0.000 1.357 11 I CB -0.507 37.492 38.000 -0.002 0.000 1.051 11 I HN 0.342 nan 8.210 nan 0.000 0.409 12 E N 0.702 120.907 120.200 0.009 0.000 2.153 12 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 12 E C 1.839 178.449 176.600 0.017 0.000 0.988 12 E CA 1.036 57.442 56.400 0.010 0.000 0.811 12 E CB -0.246 29.457 29.700 0.006 0.000 0.746 12 E HN 0.371 nan 8.360 nan 0.000 0.466 13 E N 1.068 121.281 120.200 0.021 0.000 2.047 13 E HA -0.079 4.271 4.350 -0.000 0.000 0.191 13 E C 2.261 178.885 176.600 0.039 0.000 0.987 13 E CA 0.879 57.295 56.400 0.027 0.000 0.799 13 E CB -0.270 29.447 29.700 0.028 0.000 0.752 13 E HN 0.389 nan 8.360 nan 0.000 0.449 14 L N 0.732 121.985 121.223 0.050 0.000 2.141 14 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 14 L C 2.380 179.284 176.870 0.056 0.000 1.094 14 L CA 1.011 55.898 54.840 0.078 0.000 0.763 14 L CB -0.236 41.894 42.059 0.118 0.000 0.908 14 L HN 0.061 nan 8.230 nan 0.000 0.437 15 K N 0.562 120.979 120.400 0.028 0.000 2.002 15 K HA -0.203 4.117 4.320 -0.000 0.000 0.209 15 K C 2.589 179.205 176.600 0.026 0.000 1.048 15 K CA 1.931 58.229 56.287 0.019 0.000 0.930 15 K CB -0.321 32.184 32.500 0.008 0.000 0.714 15 K HN 0.250 nan 8.250 nan 0.000 0.438 16 K N 1.387 121.803 120.400 0.025 0.000 2.152 16 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 16 K C 0.535 177.153 176.600 0.031 0.000 1.048 16 K CA 2.014 58.316 56.287 0.025 0.000 0.933 16 K CB -0.385 32.127 32.500 0.020 0.000 0.721 16 K HN 0.400 nan 8.250 nan 0.000 0.447 17 D N -2.384 118.040 120.400 0.041 0.000 2.726 17 D HA 0.114 4.754 4.640 -0.000 0.000 0.203 17 D C -0.010 176.331 176.300 0.069 0.000 1.297 17 D CA 0.286 54.314 54.000 0.046 0.000 0.863 17 D CB 1.152 41.972 40.800 0.033 0.000 1.669 17 D HN 0.012 nan 8.370 nan 0.000 0.561 18 S N 2.846 118.602 115.700 0.094 0.000 2.539 18 S HA 0.194 4.664 4.470 -0.000 0.000 0.221 18 S C 1.373 176.043 174.600 0.116 0.000 0.987 18 S CA -0.369 57.934 58.200 0.173 0.000 0.929 18 S CB 0.204 63.560 63.200 0.260 0.000 0.832 18 S HN 0.443 nan 8.310 nan 0.000 0.492 19 R N 0.650 121.181 120.500 0.051 0.000 2.193 19 R HA 0.288 4.628 4.340 -0.000 0.000 0.213 19 R C 0.162 176.453 176.300 -0.017 0.000 1.055 19 R CA 0.078 56.179 56.100 0.002 0.000 0.995 19 R CB -0.339 29.965 30.300 0.007 0.000 0.893 19 R HN 0.412 nan 8.270 nan 0.000 0.459 20 L N 2.651 123.878 121.223 0.006 0.000 2.615 20 L HA -0.098 4.242 4.340 -0.000 0.000 0.284 20 L C 0.763 177.623 176.870 -0.015 0.000 1.237 20 L CA 0.079 54.921 54.840 0.003 0.000 0.905 20 L CB 0.093 42.164 42.059 0.021 0.000 1.149 20 L HN 0.230 nan 8.230 nan 0.000 0.499 21 S N 3.315 119.006 115.700 -0.015 0.000 2.589 21 S HA 0.164 4.634 4.470 -0.000 0.000 0.265 21 S C 1.177 175.772 174.600 -0.008 0.000 1.342 21 S CA -0.871 57.318 58.200 -0.020 0.000 1.005 21 S CB 1.094 64.284 63.200 -0.016 0.000 0.909 21 S HN 0.536 nan 8.310 nan 0.000 0.555 22 M N 1.205 120.800 119.600 -0.009 0.000 2.149 22 M HA -0.118 4.362 4.480 -0.000 0.000 0.261 22 M C 2.284 178.586 176.300 0.005 0.000 1.064 22 M CA 1.836 57.137 55.300 0.002 0.000 1.102 22 M CB -1.619 30.982 32.600 0.002 0.000 1.369 22 M HN 0.941 nan 8.290 nan 0.000 0.408 23 R N 1.425 121.925 120.500 0.001 0.000 2.081 23 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 23 R C 1.787 178.089 176.300 0.003 0.000 1.131 23 R CA 1.832 57.933 56.100 0.002 0.000 0.960 23 R CB -1.087 29.213 30.300 -0.001 0.000 0.856 23 R HN 0.574 nan 8.270 nan 0.000 0.436 24 E N 0.971 121.173 120.200 0.003 0.000 2.204 24 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 24 E C 1.966 178.571 176.600 0.009 0.000 0.989 24 E CA 0.894 57.297 56.400 0.005 0.000 0.824 24 E CB -0.230 29.472 29.700 0.004 0.000 0.756 24 E HN 0.326 nan 8.360 nan 0.000 0.477 25 L N 1.786 123.016 121.223 0.012 0.000 2.044 25 L HA 0.110 4.450 4.340 -0.000 0.000 0.205 25 L C 2.386 179.266 176.870 0.015 0.000 1.075 25 L CA 2.165 57.016 54.840 0.017 0.000 0.747 25 L CB -0.822 41.252 42.059 0.025 0.000 0.903 25 L HN 0.161 nan 8.230 nan 0.000 0.435 26 G N -0.667 108.140 108.800 0.013 0.000 2.442 26 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.219 26 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.219 26 G C 1.807 176.712 174.900 0.009 0.000 1.141 26 G CA 0.859 45.965 45.100 0.011 0.000 0.763 26 G HN 0.438 nan 8.290 nan 0.000 0.554 27 R N 0.450 120.955 120.500 0.008 0.000 2.115 27 R HA 0.008 4.348 4.340 -0.000 0.000 0.230 27 R C 2.379 178.684 176.300 0.008 0.000 1.111 27 R CA 1.430 57.535 56.100 0.007 0.000 0.976 27 R CB -0.179 30.125 30.300 0.006 0.000 0.870 27 R HN 0.296 nan 8.270 nan 0.000 0.445 28 K N 0.202 120.608 120.400 0.010 0.000 2.062 28 K HA -0.065 4.255 4.320 -0.000 0.000 0.205 28 K C 1.952 178.558 176.600 0.010 0.000 1.051 28 K CA 1.646 57.939 56.287 0.010 0.000 0.941 28 K CB -0.037 32.471 32.500 0.013 0.000 0.719 28 K HN 0.343 nan 8.250 nan 0.000 0.440 29 I N -2.706 117.870 120.570 0.011 0.000 3.860 29 I HA 0.160 4.330 4.170 -0.000 0.000 0.319 29 I C -0.677 175.445 176.117 0.008 0.000 1.279 29 I CA -0.236 61.070 61.300 0.010 0.000 1.220 29 I CB 0.448 38.456 38.000 0.013 0.000 1.027 29 I HN -0.136 nan 8.210 nan 0.000 0.428 30 K N 1.942 122.347 120.400 0.008 0.000 3.466 30 K HA 0.022 4.342 4.320 -0.000 0.000 0.276 30 K C -1.111 175.493 176.600 0.007 0.000 1.128 30 K CA 0.425 56.716 56.287 0.007 0.000 0.829 30 K CB -1.911 30.592 32.500 0.005 0.000 1.334 30 K HN 0.522 nan 8.250 nan 0.000 0.461 31 L N 0.388 121.616 121.223 0.008 0.000 2.424 31 L HA 0.399 4.739 4.340 -0.000 0.000 0.258 31 L C 0.540 177.415 176.870 0.008 0.000 0.995 31 L CA -0.883 53.962 54.840 0.009 0.000 0.821 31 L CB 2.254 44.319 42.059 0.011 0.000 1.383 31 L HN 0.370 nan 8.230 nan 0.000 0.410 32 S N 1.297 117.002 115.700 0.008 0.000 2.579 32 S HA 0.200 4.670 4.470 -0.000 0.000 0.275 32 S C -1.857 172.748 174.600 0.009 0.000 1.345 32 S CA -0.952 57.253 58.200 0.007 0.000 1.031 32 S CB 0.633 63.837 63.200 0.007 0.000 0.892 32 S HN 0.533 nan 8.310 nan 0.000 0.529 33 P HA 0.021 nan 4.420 nan 0.000 0.219 33 P C -1.414 175.891 177.300 0.009 0.000 1.150 33 P CA 1.189 64.293 63.100 0.008 0.000 0.814 33 P CB -1.361 30.341 31.700 0.005 0.000 0.787 34 P HA -0.048 nan 4.420 nan 0.000 0.223 34 P C 1.990 179.299 177.300 0.015 0.000 1.151 34 P CA 1.195 64.302 63.100 0.011 0.000 0.787 34 P CB -0.230 31.476 31.700 0.010 0.000 0.788 35 S N -0.737 114.971 115.700 0.014 0.000 2.414 35 S HA -0.034 4.436 4.470 -0.000 0.000 0.227 35 S C 1.872 176.484 174.600 0.020 0.000 1.022 35 S CA 0.713 58.922 58.200 0.016 0.000 0.958 35 S CB -0.809 62.399 63.200 0.013 0.000 0.797 35 S HN -0.121 nan 8.310 nan 0.000 0.493 36 V N 1.572 121.498 119.914 0.019 0.000 2.346 36 V HA -0.069 4.051 4.120 -0.000 0.000 0.244 36 V C 2.977 179.089 176.094 0.029 0.000 1.037 36 V CA 2.068 64.382 62.300 0.023 0.000 1.029 36 V CB -1.183 30.652 31.823 0.020 0.000 0.663 36 V HN 0.788 nan 8.190 nan 0.000 0.454 37 T N -0.528 114.041 114.554 0.024 0.000 2.904 37 T HA -0.207 4.143 4.350 -0.000 0.000 0.267 37 T C 1.786 176.506 174.700 0.034 0.000 1.059 37 T CA 1.805 63.921 62.100 0.026 0.000 1.137 37 T CB -0.157 68.721 68.868 0.016 0.000 0.879 37 T HN 0.488 nan 8.240 nan 0.000 0.467 38 E N 0.924 121.144 120.200 0.033 0.000 2.150 38 E HA -0.053 4.296 4.350 -0.000 0.000 0.193 38 E C 2.396 179.028 176.600 0.054 0.000 0.985 38 E CA 1.091 57.516 56.400 0.042 0.000 0.814 38 E CB -0.259 29.462 29.700 0.036 0.000 0.752 38 E HN 0.587 nan 8.360 nan 0.000 0.466 39 R N -0.437 120.092 120.500 0.047 0.000 2.090 39 R HA -0.003 4.337 4.340 -0.000 0.000 0.228 39 R C 2.327 178.668 176.300 0.068 0.000 1.110 39 R CA 1.187 57.318 56.100 0.052 0.000 0.973 39 R CB -0.130 30.192 30.300 0.037 0.000 0.869 39 R HN 0.110 nan 8.270 nan 0.000 0.440 40 V N 0.921 120.877 119.914 0.069 0.000 2.453 40 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 40 V C 2.968 179.123 176.094 0.101 0.000 1.048 40 V CA 2.250 64.606 62.300 0.093 0.000 1.049 40 V CB -0.806 31.075 31.823 0.097 0.000 0.672 40 V HN 0.453 nan 8.190 nan 0.000 0.457 41 R N -0.176 120.373 120.500 0.080 0.000 2.083 41 R HA -0.216 4.124 4.340 -0.000 0.000 0.237 41 R C 2.043 178.402 176.300 0.098 0.000 1.137 41 R CA 1.923 58.068 56.100 0.074 0.000 0.951 41 R CB -1.099 29.231 30.300 0.051 0.000 0.851 41 R HN 0.638 nan 8.270 nan 0.000 0.434 42 Q N 0.136 120.016 119.800 0.134 0.000 2.119 42 Q HA 0.067 4.407 4.340 -0.000 0.000 0.201 42 Q C 2.394 178.571 176.000 0.295 0.000 0.972 42 Q CA 1.337 57.287 55.803 0.246 0.000 0.847 42 Q CB -0.038 28.844 28.738 0.241 0.000 0.903 42 Q HN 0.596 nan 8.270 nan 0.000 0.433 43 L N 0.626 121.953 121.223 0.173 0.000 2.217 43 L HA -0.159 4.181 4.340 -0.000 0.000 0.211 43 L C 1.981 178.927 176.870 0.126 0.000 1.107 43 L CA 0.999 55.922 54.840 0.138 0.000 0.783 43 L CB -0.225 41.882 42.059 0.080 0.000 0.919 43 L HN 0.244 nan 8.230 nan 0.000 0.442 44 E N -0.488 119.782 120.200 0.117 0.000 2.170 44 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 44 E C 2.195 178.831 176.600 0.059 0.000 0.981 44 E CA 1.217 57.670 56.400 0.089 0.000 0.830 44 E CB -0.027 29.747 29.700 0.124 0.000 0.775 44 E HN 0.427 nan 8.360 nan 0.000 0.470 45 S N 0.025 115.750 115.700 0.041 0.000 2.478 45 S HA 0.029 4.499 4.470 -0.000 0.000 0.222 45 S C 1.481 175.976 174.600 -0.176 0.000 1.008 45 S CA -0.013 58.137 58.200 -0.083 0.000 0.928 45 S CB -0.242 62.867 63.200 -0.153 0.000 0.781 45 S HN 0.147 nan 8.310 nan 0.000 0.518 46 F N 2.104 122.060 119.950 0.010 0.000 2.789 46 F HA 0.369 4.896 4.527 -0.000 0.000 0.300 46 F C 1.868 177.668 175.800 0.001 0.000 1.132 46 F CA 0.360 58.362 58.000 0.005 0.000 1.404 46 F CB 0.069 39.071 39.000 0.004 0.000 1.114 46 F HN 0.416 nan 8.300 nan 0.000 0.584 47 G N 0.756 109.637 108.800 0.135 0.000 2.160 47 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.244 47 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.244 47 G C 0.922 175.859 174.900 0.062 0.000 1.022 47 G CA 0.492 45.634 45.100 0.071 0.000 0.741 47 G HN 0.412 nan 8.290 nan 0.000 0.508 48 I N -0.043 120.572 120.570 0.075 0.000 2.233 48 I HA 0.110 4.280 4.170 -0.000 0.000 0.243 48 I C 1.735 177.846 176.117 -0.011 0.000 1.093 48 I CA 0.964 62.283 61.300 0.032 0.000 1.380 48 I CB -0.062 37.958 38.000 0.032 0.000 1.067 48 I HN 0.277 nan 8.210 nan 0.000 0.413 49 I N 1.187 121.740 120.570 -0.029 0.000 2.371 49 I HA 0.050 4.220 4.170 -0.000 0.000 0.290 49 I C 1.019 177.071 176.117 -0.108 0.000 1.028 49 I CA 0.260 61.489 61.300 -0.118 0.000 1.345 49 I CB 1.052 38.938 38.000 -0.189 0.000 1.407 49 I HN 0.096 nan 8.210 nan 0.000 0.501 50 K N 3.857 124.181 120.400 -0.127 0.000 2.365 50 K HA 0.224 4.544 4.320 -0.000 0.000 0.195 50 K C 0.194 176.743 176.600 -0.086 0.000 1.079 50 K CA 0.232 56.476 56.287 -0.072 0.000 0.979 50 K CB 0.857 33.334 32.500 -0.038 0.000 0.929 50 K HN 0.580 nan 8.250 nan 0.000 0.523 51 Q N -0.533 119.161 119.800 -0.177 0.000 2.574 51 Q HA 0.157 4.497 4.340 -0.000 0.000 0.265 51 Q C -1.956 173.885 176.000 -0.266 0.000 0.975 51 Q CA -0.581 55.143 55.803 -0.132 0.000 0.923 51 Q CB 1.141 29.858 28.738 -0.034 0.000 1.518 51 Q HN 0.014 nan 8.270 nan 0.000 0.401 52 Y N 1.280 121.588 120.300 0.013 0.000 2.341 52 Y HA 0.551 5.101 4.550 -0.000 0.000 0.340 52 Y C 0.690 176.596 175.900 0.010 0.000 0.997 52 Y CA 0.146 58.253 58.100 0.011 0.000 1.149 52 Y CB 2.037 40.503 38.460 0.010 0.000 1.171 52 Y HN 0.638 nan 8.280 nan 0.000 0.494 53 T N 2.836 117.458 114.554 0.113 0.000 2.587 53 T HA 0.735 5.085 4.350 -0.000 0.000 0.282 53 T C -2.178 172.557 174.700 0.057 0.000 1.018 53 T CA -0.641 61.499 62.100 0.067 0.000 1.120 53 T CB 0.911 69.799 68.868 0.032 0.000 1.538 53 T HN 0.465 nan 8.240 nan 0.000 0.480 54 L N 1.431 122.678 121.223 0.039 0.000 2.676 54 L HA 0.518 4.858 4.340 -0.000 0.000 0.262 54 L C -1.048 175.838 176.870 0.025 0.000 0.932 54 L CA -0.362 54.498 54.840 0.033 0.000 0.932 54 L CB 1.946 44.023 42.059 0.029 0.000 1.355 54 L HN 0.678 nan 8.230 nan 0.000 0.421 55 E N 2.872 123.087 120.200 0.025 0.000 2.259 55 E HA 0.484 4.834 4.350 -0.000 0.000 0.281 55 E C -1.424 175.186 176.600 0.017 0.000 1.027 55 E CA -0.341 56.072 56.400 0.022 0.000 0.838 55 E CB 1.817 31.531 29.700 0.024 0.000 1.066 55 E HN 0.428 nan 8.360 nan 0.000 0.401 56 V N 3.785 123.707 119.914 0.013 0.000 2.628 56 V HA 0.099 4.219 4.120 -0.000 0.000 0.306 56 V C -0.639 175.460 176.094 0.007 0.000 1.045 56 V CA -0.748 61.557 62.300 0.008 0.000 0.905 56 V CB 2.153 33.978 31.823 0.003 0.000 0.997 56 V HN 0.679 nan 8.190 nan 0.000 0.436 57 D N 3.723 124.126 120.400 0.006 0.000 2.316 57 D HA 0.197 4.837 4.640 -0.000 0.000 0.245 57 D C 0.831 177.132 176.300 0.001 0.000 1.171 57 D CA -0.013 53.990 54.000 0.006 0.000 0.856 57 D CB 1.572 42.377 40.800 0.008 0.000 1.090 57 D HN 0.418 nan 8.370 nan 0.000 0.476 58 Q N 3.448 123.247 119.800 -0.002 0.000 2.083 58 Q HA -0.145 4.195 4.340 -0.000 0.000 0.198 58 Q C 1.571 177.566 176.000 -0.008 0.000 0.969 58 Q CA 0.894 56.691 55.803 -0.010 0.000 0.838 58 Q CB -0.202 28.525 28.738 -0.018 0.000 0.900 58 Q HN 0.635 nan 8.270 nan 0.000 0.436 59 K N 1.159 121.558 120.400 -0.002 0.000 2.211 59 K HA -0.146 4.174 4.320 -0.000 0.000 0.204 59 K C 1.574 178.174 176.600 0.001 0.000 1.047 59 K CA 1.132 57.419 56.287 0.001 0.000 0.935 59 K CB 0.161 32.666 32.500 0.007 0.000 0.728 59 K HN 0.024 nan 8.250 nan 0.000 0.452 60 K N 0.159 120.559 120.400 0.001 0.000 2.323 60 K HA 0.076 4.396 4.320 -0.000 0.000 0.197 60 K C 1.659 178.257 176.600 -0.002 0.000 1.043 60 K CA 0.231 56.518 56.287 0.001 0.000 0.997 60 K CB 0.268 32.769 32.500 0.003 0.000 0.807 60 K HN 0.182 nan 8.250 nan 0.000 0.497 61 L N 0.236 121.456 121.223 -0.005 0.000 2.599 61 L HA 0.060 4.400 4.340 -0.000 0.000 0.230 61 L C 0.902 177.766 176.870 -0.010 0.000 1.141 61 L CA 0.392 55.227 54.840 -0.008 0.000 0.877 61 L CB -0.051 42.001 42.059 -0.012 0.000 1.009 61 L HN 0.409 nan 8.230 nan 0.000 0.447 62 G N 0.425 109.220 108.800 -0.008 0.000 2.141 62 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.231 62 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.231 62 G C 0.145 175.038 174.900 -0.012 0.000 0.984 62 G CA -0.322 44.773 45.100 -0.008 0.000 0.660 62 G HN 0.254 nan 8.290 nan 0.000 0.525 63 L N 1.005 122.218 121.223 -0.016 0.000 2.679 63 L HA 0.307 4.647 4.340 -0.000 0.000 0.238 63 L C -1.208 175.650 176.870 -0.019 0.000 1.330 63 L CA -1.603 53.222 54.840 -0.025 0.000 0.935 63 L CB 1.354 43.390 42.059 -0.039 0.000 1.243 63 L HN -0.023 nan 8.230 nan 0.000 0.484 64 P HA 0.008 nan 4.420 nan 0.000 0.241 64 P C 0.410 177.710 177.300 0.001 0.000 1.191 64 P CA 0.467 63.566 63.100 -0.000 0.000 0.771 64 P CB 0.709 32.413 31.700 0.007 0.000 0.929 65 V N -0.030 119.878 119.914 -0.010 0.000 2.483 65 V HA 0.423 4.543 4.120 -0.000 0.000 0.295 65 V C 0.281 176.352 176.094 -0.038 0.000 1.035 65 V CA -0.200 62.093 62.300 -0.012 0.000 0.896 65 V CB 1.738 33.557 31.823 -0.007 0.000 0.986 65 V HN -0.060 nan 8.190 nan 0.000 0.447 66 S N 2.294 117.970 115.700 -0.039 0.000 2.547 66 S HA 0.713 5.183 4.470 -0.000 0.000 0.281 66 S C -0.921 173.638 174.600 -0.068 0.000 1.118 66 S CA -0.419 57.742 58.200 -0.066 0.000 0.947 66 S CB 1.463 64.638 63.200 -0.041 0.000 1.053 66 S HN 0.830 nan 8.310 nan 0.000 0.482 67 C N 3.108 122.352 119.300 -0.094 0.000 2.898 67 C HA 0.617 5.077 4.460 -0.000 0.000 0.304 67 C C -0.761 174.188 174.990 -0.069 0.000 1.237 67 C CA -1.010 57.968 59.018 -0.068 0.000 1.529 67 C CB 1.015 28.720 27.740 -0.058 0.000 2.021 67 C HN 0.690 nan 8.230 nan 0.000 0.474 68 I N 2.557 123.135 120.570 0.014 0.000 2.353 68 I HA 0.457 4.627 4.170 -0.000 0.000 0.293 68 I C -0.229 175.939 176.117 0.085 0.000 0.992 68 I CA -0.064 61.282 61.300 0.076 0.000 1.268 68 I CB 1.242 39.359 38.000 0.195 0.000 1.387 68 I HN 0.369 nan 8.210 nan 0.000 0.478 69 V N 6.173 126.137 119.914 0.083 0.000 2.487 69 V HA 0.328 4.448 4.120 -0.000 0.000 0.298 69 V C 0.116 176.307 176.094 0.162 0.000 1.028 69 V CA -0.833 61.527 62.300 0.099 0.000 0.860 69 V CB 2.011 33.945 31.823 0.185 0.000 0.991 69 V HN 0.681 nan 8.190 nan 0.000 0.427 70 E N 3.178 123.445 120.200 0.112 0.000 2.115 70 E HA 0.669 5.019 4.350 -0.000 0.000 0.282 70 E C -0.429 176.242 176.600 0.119 0.000 0.987 70 E CA -0.382 56.108 56.400 0.149 0.000 0.797 70 E CB 1.361 31.145 29.700 0.139 0.000 1.086 70 E HN 0.875 nan 8.360 nan 0.000 0.397 71 A N 3.427 126.337 122.820 0.149 0.000 2.337 71 A HA 0.539 4.859 4.320 -0.000 0.000 0.329 71 A C -0.448 177.138 177.584 0.004 0.000 1.146 71 A CA -0.628 51.448 52.037 0.065 0.000 0.800 71 A CB 1.809 20.822 19.000 0.021 0.000 1.220 71 A HN 0.519 nan 8.150 nan 0.000 0.472 72 T N 1.017 115.539 114.554 -0.054 0.000 2.906 72 T HA 0.476 4.826 4.350 -0.000 0.000 0.302 72 T C -0.563 174.059 174.700 -0.130 0.000 1.002 72 T CA -0.408 61.651 62.100 -0.068 0.000 0.988 72 T CB 0.388 69.242 68.868 -0.024 0.000 0.972 72 T HN 0.652 nan 8.240 nan 0.000 0.447 73 V N 5.613 125.405 119.914 -0.203 0.000 2.694 73 V HA 0.153 4.273 4.120 -0.000 0.000 0.306 73 V C 0.925 176.911 176.094 -0.181 0.000 1.054 73 V CA 0.254 62.390 62.300 -0.274 0.000 1.161 73 V CB 0.230 31.744 31.823 -0.516 0.000 0.916 73 V HN 0.854 nan 8.190 nan 0.000 0.490 74 K N 4.227 124.559 120.400 -0.113 0.000 2.154 74 K HA 0.274 4.594 4.320 -0.000 0.000 0.264 74 K C 0.803 177.352 176.600 -0.085 0.000 1.008 74 K CA -0.331 55.904 56.287 -0.087 0.000 0.937 74 K CB 0.269 32.723 32.500 -0.077 0.000 1.002 74 K HN 0.789 nan 8.250 nan 0.000 0.469 75 N N 1.133 119.794 118.700 -0.064 0.000 2.721 75 N HA -0.307 4.433 4.740 -0.000 0.000 0.249 75 N C -0.119 175.364 175.510 -0.045 0.000 1.072 75 N CA 0.833 53.859 53.050 -0.041 0.000 0.710 75 N CB -1.341 37.133 38.487 -0.022 0.000 0.993 75 N HN 0.876 nan 8.380 nan 0.000 0.547 76 A N -1.219 121.551 122.820 -0.084 0.000 2.790 76 A HA -0.256 4.064 4.320 -0.000 0.000 0.277 76 A C 0.278 177.788 177.584 -0.122 0.000 1.435 76 A CA 1.575 53.572 52.037 -0.068 0.000 0.877 76 A CB -1.105 17.929 19.000 0.057 0.000 1.007 76 A HN 0.501 nan 8.150 nan 0.000 0.613 77 D N -1.178 119.114 120.400 -0.179 0.000 2.524 77 D HA 0.490 5.130 4.640 -0.000 0.000 0.222 77 D C 0.814 177.060 176.300 -0.089 0.000 1.142 77 D CA -0.355 53.607 54.000 -0.063 0.000 0.973 77 D CB -0.230 40.578 40.800 0.013 0.000 1.025 77 D HN 0.463 nan 8.370 nan 0.000 0.519 78 Y N 0.711 121.111 120.300 0.166 0.000 2.242 78 Y HA -0.102 4.448 4.550 -0.000 0.000 0.291 78 Y C 2.280 178.322 175.900 0.236 0.000 1.137 78 Y CA 0.717 58.961 58.100 0.240 0.000 1.181 78 Y CB 0.322 38.903 38.460 0.202 0.000 0.989 78 Y HN 0.272 nan 8.280 nan 0.000 0.527 79 E N 0.179 120.544 120.200 0.275 0.000 2.072 79 E HA -0.163 4.187 4.350 -0.000 0.000 0.190 79 E C 2.256 178.922 176.600 0.110 0.000 0.982 79 E CA 0.620 57.126 56.400 0.176 0.000 0.803 79 E CB -0.276 29.503 29.700 0.132 0.000 0.755 79 E HN 0.405 nan 8.360 nan 0.000 0.453 80 R N -0.195 120.364 120.500 0.098 0.000 2.083 80 R HA -0.176 4.164 4.340 -0.000 0.000 0.237 80 R C 2.342 178.640 176.300 -0.002 0.000 1.137 80 R CA 1.475 57.599 56.100 0.040 0.000 0.951 80 R CB -0.490 29.857 30.300 0.079 0.000 0.851 80 R HN 0.126 nan 8.270 nan 0.000 0.434 81 F N 1.777 121.710 119.950 -0.027 0.000 2.095 81 F HA -0.202 4.325 4.527 -0.000 0.000 0.298 81 F C 2.367 178.148 175.800 -0.031 0.000 1.104 81 F CA 2.146 60.133 58.000 -0.021 0.000 1.232 81 F CB -0.291 38.705 39.000 -0.006 0.000 0.987 81 F HN -0.026 nan 8.300 nan 0.000 0.475 82 K N -0.088 120.314 120.400 0.004 0.000 2.009 82 K HA -0.173 4.147 4.320 -0.000 0.000 0.210 82 K C 2.252 178.753 176.600 -0.165 0.000 1.049 82 K CA 1.901 58.134 56.287 -0.089 0.000 0.929 82 K CB -0.465 32.089 32.500 0.091 0.000 0.714 82 K HN 0.245 nan 8.250 nan 0.000 0.440 83 S N 0.118 115.757 115.700 -0.102 0.000 2.372 83 S HA -0.232 4.238 4.470 -0.000 0.000 0.227 83 S C 1.653 176.135 174.600 -0.197 0.000 1.044 83 S CA 1.716 59.845 58.200 -0.119 0.000 1.050 83 S CB -0.616 62.538 63.200 -0.076 0.000 0.901 83 S HN 0.497 nan 8.310 nan 0.000 0.447 84 Y N 1.731 121.783 120.300 -0.413 0.000 2.114 84 Y HA -0.097 4.453 4.550 0.000 0.000 0.284 84 Y C 2.070 177.716 175.900 -0.423 0.000 1.143 84 Y CA 1.205 58.993 58.100 -0.519 0.000 1.135 84 Y CB -0.464 37.474 38.460 -0.870 0.000 0.980 84 Y HN 0.130 nan 8.280 nan 0.000 0.499 85 I N 0.803 120.904 120.570 -0.782 0.000 2.315 85 I HA -0.271 3.899 4.170 -0.000 0.000 0.248 85 I C 2.095 177.928 176.117 -0.473 0.000 1.117 85 I CA 1.553 62.402 61.300 -0.751 0.000 1.404 85 I CB -1.058 36.500 38.000 -0.736 0.000 1.071 85 I HN 0.481 nan 8.210 nan 0.000 0.419 86 Q N -0.376 119.212 119.800 -0.355 0.000 2.369 86 Q HA -0.131 4.209 4.340 -0.000 0.000 0.206 86 Q C 1.752 177.625 176.000 -0.211 0.000 0.963 86 Q CA 1.657 57.322 55.803 -0.229 0.000 0.894 86 Q CB -0.098 28.546 28.738 -0.157 0.000 0.965 86 Q HN 0.592 nan 8.270 nan 0.000 0.475 87 T N -2.094 112.304 114.554 -0.261 0.000 3.148 87 T HA 0.163 4.513 4.350 -0.000 0.000 0.253 87 T C 0.504 175.074 174.700 -0.218 0.000 1.134 87 T CA -0.032 61.943 62.100 -0.209 0.000 1.051 87 T CB -0.100 68.654 68.868 -0.190 0.000 0.959 87 T HN -0.015 nan 8.240 nan 0.000 0.525 88 L N 2.523 123.588 121.223 -0.264 0.000 2.317 88 L HA 0.551 4.891 4.340 -0.000 0.000 0.281 88 L C -2.076 174.697 176.870 -0.162 0.000 1.024 88 L CA -2.534 52.175 54.840 -0.218 0.000 0.810 88 L CB 1.413 43.313 42.059 -0.265 0.000 1.240 88 L HN 0.034 nan 8.230 nan 0.000 0.427 89 P HA 0.237 nan 4.420 nan 0.000 0.277 89 P C -0.572 176.644 177.300 -0.140 0.000 1.240 89 P CA -0.246 62.788 63.100 -0.110 0.000 0.798 89 P CB 0.842 32.494 31.700 -0.080 0.000 0.979 90 N N -0.849 117.769 118.700 -0.136 0.000 2.850 90 N HA -0.097 4.643 4.740 -0.000 0.000 0.249 90 N C -0.399 174.969 175.510 -0.236 0.000 1.060 90 N CA 0.674 53.626 53.050 -0.164 0.000 0.825 90 N CB -1.410 36.982 38.487 -0.159 0.000 1.132 90 N HN 0.390 nan 8.380 nan 0.000 0.564 91 I N 1.545 121.972 120.570 -0.238 0.000 2.281 91 I HA 0.093 4.263 4.170 -0.000 0.000 0.293 91 I C 1.784 177.763 176.117 -0.230 0.000 1.085 91 I CA -0.004 61.128 61.300 -0.280 0.000 1.257 91 I CB 0.752 38.601 38.000 -0.252 0.000 1.430 91 I HN 0.148 nan 8.210 nan 0.000 0.489 92 E N 6.082 126.115 120.200 -0.278 0.000 2.077 92 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 92 E C -0.355 176.183 176.600 -0.103 0.000 0.989 92 E CA 1.286 57.571 56.400 -0.191 0.000 0.800 92 E CB 0.389 29.971 29.700 -0.196 0.000 0.746 92 E HN 0.558 nan 8.360 nan 0.000 0.452 93 F N -2.756 117.103 119.950 -0.151 0.000 2.713 93 F HA 0.512 5.039 4.527 -0.000 0.000 0.311 93 F C -1.369 174.267 175.800 -0.273 0.000 1.141 93 F CA -1.889 55.940 58.000 -0.286 0.000 0.939 93 F CB 1.104 39.839 39.000 -0.442 0.000 1.325 93 F HN -0.223 nan 8.300 nan 0.000 0.453 94 C N 2.788 122.073 119.300 -0.025 0.000 2.571 94 C HA 0.692 5.152 4.460 -0.000 0.000 0.343 94 C C -1.670 173.393 174.990 0.122 0.000 1.082 94 C CA -0.587 58.494 59.018 0.104 0.000 1.339 94 C CB -0.720 27.047 27.740 0.046 0.000 1.893 94 C HN 0.749 nan 8.230 nan 0.000 0.445 95 Y N 3.390 123.975 120.300 0.475 0.000 2.341 95 Y HA 0.585 5.135 4.550 -0.000 0.000 0.337 95 Y C 0.551 176.659 175.900 0.348 0.000 1.014 95 Y CA -0.623 57.667 58.100 0.317 0.000 1.111 95 Y CB 0.907 39.451 38.460 0.140 0.000 1.194 95 Y HN 0.587 nan 8.280 nan 0.000 0.462 96 R N 4.479 125.192 120.500 0.356 0.000 2.267 96 R HA 0.446 4.786 4.340 -0.000 0.000 0.319 96 R C -1.145 175.130 176.300 -0.042 0.000 1.067 96 R CA -0.134 55.921 56.100 -0.075 0.000 0.936 96 R CB -0.340 29.904 30.300 -0.094 0.000 1.006 96 R HN 0.731 nan 8.270 nan 0.000 0.452 97 I N 0.433 120.938 120.570 -0.108 0.000 2.910 97 I HA 0.782 4.952 4.170 -0.000 0.000 0.310 97 I C -0.685 175.388 176.117 -0.074 0.000 1.043 97 I CA -1.414 59.859 61.300 -0.045 0.000 1.053 97 I CB 2.540 40.551 38.000 0.018 0.000 1.242 97 I HN 0.595 nan 8.210 nan 0.000 0.452 98 A N 2.769 125.559 122.820 -0.049 0.000 2.256 98 A HA 0.909 5.229 4.320 -0.000 0.000 0.317 98 A C 0.128 177.694 177.584 -0.029 0.000 1.318 98 A CA 0.294 52.303 52.037 -0.046 0.000 0.894 98 A CB -0.237 18.738 19.000 -0.043 0.000 1.165 98 A HN 1.383 nan 8.150 nan 0.000 0.525 99 G N 0.102 108.888 108.800 -0.024 0.000 2.399 99 G HA2 0.530 4.490 3.960 -0.000 0.000 0.256 99 G HA3 0.530 4.490 3.960 -0.000 0.000 0.256 99 G C 0.571 175.469 174.900 -0.004 0.000 1.236 99 G CA 0.109 45.204 45.100 -0.009 0.000 0.914 99 G HN 1.286 nan 8.290 nan 0.000 0.482 100 A N -0.565 122.260 122.820 0.008 0.000 1.984 100 A HA 0.743 5.063 4.320 -0.000 0.000 0.214 100 A C 1.656 179.249 177.584 0.015 0.000 1.173 100 A CA 2.214 54.258 52.037 0.012 0.000 0.673 100 A CB -0.783 18.228 19.000 0.018 0.000 0.830 100 A HN 2.094 nan 8.150 nan 0.000 0.453 101 A N -1.663 121.171 122.820 0.023 0.000 2.246 101 A HA 0.419 4.739 4.320 -0.000 0.000 0.291 101 A C 1.097 178.677 177.584 -0.007 0.000 1.103 101 A CA 0.184 52.236 52.037 0.025 0.000 0.844 101 A CB 0.071 19.107 19.000 0.061 0.000 1.136 101 A HN 0.462 nan 8.150 nan 0.000 0.500 102 C N -2.088 117.195 119.300 -0.028 0.000 2.525 102 C HA 0.357 4.817 4.460 -0.000 0.000 0.291 102 C C 0.134 174.869 174.990 -0.426 0.000 1.351 102 C CA 0.202 59.113 59.018 -0.178 0.000 1.771 102 C CB -1.254 26.431 27.740 -0.090 0.000 2.177 102 C HN 0.629 nan 8.230 nan 0.000 0.510 103 Y N -0.885 119.450 120.300 0.057 0.000 2.562 103 Y HA 0.645 5.195 4.550 -0.000 0.000 0.345 103 Y C -0.118 175.890 175.900 0.180 0.000 1.045 103 Y CA -0.891 57.291 58.100 0.137 0.000 1.028 103 Y CB 0.897 39.439 38.460 0.137 0.000 1.297 103 Y HN -0.164 nan 8.280 nan 0.000 0.463 104 M N 4.304 124.179 119.600 0.458 0.000 2.321 104 M HA 0.548 5.028 4.480 -0.000 0.000 0.315 104 M C -1.453 175.165 176.300 0.530 0.000 1.052 104 M CA -0.717 54.850 55.300 0.445 0.000 0.936 104 M CB 1.540 34.417 32.600 0.461 0.000 1.639 104 M HN 0.655 nan 8.290 nan 0.000 0.433 105 L N 0.911 122.327 121.223 0.321 0.000 2.303 105 L HA 0.802 5.142 4.340 -0.000 0.000 0.256 105 L C -0.636 175.990 176.870 -0.407 0.000 1.034 105 L CA -0.815 54.021 54.840 -0.007 0.000 0.832 105 L CB 1.478 43.538 42.059 0.001 0.000 1.403 105 L HN 0.634 nan 8.230 nan 0.000 0.419 106 K N 1.029 120.807 120.400 -1.038 0.000 2.345 106 K HA 0.699 5.019 4.320 -0.000 0.000 0.255 106 K C -1.718 174.546 176.600 -0.560 0.000 0.934 106 K CA -0.613 55.185 56.287 -0.816 0.000 0.801 106 K CB 2.034 33.846 32.500 -1.147 0.000 1.137 106 K HN 0.814 nan 8.250 nan 0.000 0.424 107 I N 3.709 124.029 120.570 -0.415 0.000 2.433 107 I HA 0.321 4.491 4.170 -0.000 0.000 0.292 107 I C -1.389 174.555 176.117 -0.289 0.000 1.001 107 I CA -0.967 60.073 61.300 -0.434 0.000 1.119 107 I CB 1.685 39.282 38.000 -0.673 0.000 1.289 107 I HN 0.781 nan 8.210 nan 0.000 0.438 108 N N 5.730 124.285 118.700 -0.242 0.000 2.430 108 N HA 0.750 5.490 4.740 -0.000 0.000 0.292 108 N C -1.024 174.401 175.510 -0.141 0.000 1.051 108 N CA -0.448 52.509 53.050 -0.156 0.000 0.917 108 N CB 1.968 40.385 38.487 -0.116 0.000 1.164 108 N HN 0.660 nan 8.380 nan 0.000 0.484 109 A N 0.944 123.706 122.820 -0.096 0.000 2.566 109 A HA 0.467 4.787 4.320 -0.000 0.000 0.292 109 A C 0.014 177.576 177.584 -0.037 0.000 1.112 109 A CA -0.637 51.358 52.037 -0.070 0.000 0.707 109 A CB 0.953 19.915 19.000 -0.063 0.000 1.302 109 A HN 0.622 nan 8.150 nan 0.000 0.409 110 E N 0.440 120.626 120.200 -0.024 0.000 2.150 110 E HA 0.073 4.423 4.350 -0.000 0.000 0.193 110 E C 0.697 177.296 176.600 -0.003 0.000 0.985 110 E CA 1.618 58.011 56.400 -0.011 0.000 0.814 110 E CB -0.101 29.596 29.700 -0.005 0.000 0.752 110 E HN 0.861 nan 8.360 nan 0.000 0.466 111 S N -2.266 113.434 115.700 0.000 0.000 2.636 111 S HA 0.265 4.735 4.470 -0.000 0.000 0.266 111 S C 0.385 174.994 174.600 0.014 0.000 1.147 111 S CA -0.838 57.368 58.200 0.010 0.000 0.815 111 S CB 0.083 63.291 63.200 0.013 0.000 1.119 111 S HN -0.013 nan 8.310 nan 0.000 0.470 112 L N 0.970 122.205 121.223 0.021 0.000 2.127 112 L HA -0.083 4.257 4.340 -0.000 0.000 0.211 112 L C 2.826 179.715 176.870 0.032 0.000 1.089 112 L CA 2.155 57.011 54.840 0.026 0.000 0.757 112 L CB -0.545 41.532 42.059 0.031 0.000 0.899 112 L HN 0.977 nan 8.230 nan 0.000 0.434 113 E N 0.737 120.954 120.200 0.029 0.000 2.077 113 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 113 E C 2.250 178.875 176.600 0.041 0.000 0.989 113 E CA 1.213 57.631 56.400 0.031 0.000 0.800 113 E CB -0.029 29.685 29.700 0.024 0.000 0.746 113 E HN 0.426 nan 8.360 nan 0.000 0.452 114 A N 0.716 123.559 122.820 0.038 0.000 1.933 114 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 114 A C 2.400 180.034 177.584 0.084 0.000 1.175 114 A CA 1.530 53.597 52.037 0.050 0.000 0.628 114 A CB -0.647 18.369 19.000 0.026 0.000 0.814 114 A HN 0.240 nan 8.150 nan 0.000 0.444 115 V N 0.011 119.967 119.914 0.070 0.000 2.295 115 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 115 V C 2.514 178.699 176.094 0.152 0.000 1.049 115 V CA 2.246 64.613 62.300 0.112 0.000 1.024 115 V CB -0.790 31.068 31.823 0.057 0.000 0.648 115 V HN 0.776 nan 8.190 nan 0.000 0.447 116 E N 0.290 120.543 120.200 0.089 0.000 2.058 116 E HA -0.302 4.048 4.350 -0.000 0.000 0.194 116 E C 1.881 178.521 176.600 0.066 0.000 0.997 116 E CA 1.820 58.259 56.400 0.065 0.000 0.801 116 E CB -0.137 29.587 29.700 0.039 0.000 0.746 116 E HN 0.632 nan 8.360 nan 0.000 0.450 117 D N 0.168 120.613 120.400 0.076 0.000 2.123 117 D HA -0.200 4.440 4.640 -0.000 0.000 0.196 117 D C 1.732 178.093 176.300 0.102 0.000 0.992 117 D CA 1.035 55.079 54.000 0.074 0.000 0.833 117 D CB -0.635 40.210 40.800 0.074 0.000 0.954 117 D HN 0.276 nan 8.370 nan 0.000 0.455 118 F N 1.538 121.508 119.950 0.032 0.000 2.126 118 F HA -0.221 4.306 4.527 0.000 0.000 0.299 118 F C 1.995 177.841 175.800 0.077 0.000 1.096 118 F CA 1.148 59.183 58.000 0.057 0.000 1.255 118 F CB -0.056 38.962 39.000 0.029 0.000 0.997 118 F HN -0.175 nan 8.300 nan 0.000 0.479 119 I N 1.103 121.630 120.570 -0.071 0.000 2.179 119 I HA -0.282 3.888 4.170 -0.000 0.000 0.242 119 I C 2.086 178.098 176.117 -0.174 0.000 1.088 119 I CA 1.180 62.383 61.300 -0.162 0.000 1.357 119 I CB -1.882 36.111 38.000 -0.012 0.000 1.051 119 I HN 0.204 nan 8.210 nan 0.000 0.409 120 N N 1.691 120.333 118.700 -0.097 0.000 2.036 120 N HA -0.218 4.522 4.740 -0.000 0.000 0.195 120 N C 1.971 177.403 175.510 -0.131 0.000 1.037 120 N CA 2.499 55.493 53.050 -0.093 0.000 0.855 120 N CB -0.720 37.738 38.487 -0.048 0.000 1.033 120 N HN 0.473 nan 8.380 nan 0.000 0.423 121 K N 0.239 120.574 120.400 -0.108 0.000 2.209 121 K HA -0.059 4.261 4.320 -0.000 0.000 0.204 121 K C 2.126 178.621 176.600 -0.176 0.000 1.048 121 K CA 1.791 58.033 56.287 -0.075 0.000 0.940 121 K CB -1.367 31.168 32.500 0.059 0.000 0.729 121 K HN 0.503 nan 8.250 nan 0.000 0.451 122 T N -1.419 112.964 114.554 -0.285 0.000 3.054 122 T HA -0.019 4.331 4.350 -0.000 0.000 0.259 122 T C 2.108 176.629 174.700 -0.298 0.000 1.092 122 T CA 1.358 63.259 62.100 -0.331 0.000 1.121 122 T CB -0.372 68.300 68.868 -0.326 0.000 0.912 122 T HN 0.367 nan 8.240 nan 0.000 0.489 123 S N 2.654 118.188 115.700 -0.277 0.000 2.381 123 S HA -0.083 4.387 4.470 -0.000 0.000 0.230 123 S C -0.476 173.927 174.600 -0.329 0.000 1.052 123 S CA 1.945 59.999 58.200 -0.243 0.000 1.068 123 S CB -1.111 61.971 63.200 -0.197 0.000 0.918 123 S HN 0.628 nan 8.310 nan 0.000 0.448 124 P HA -0.056 nan 4.420 nan 0.000 0.225 124 P C 0.458 177.387 177.300 -0.618 0.000 1.148 124 P CA 1.203 63.919 63.100 -0.639 0.000 0.779 124 P CB -0.165 31.010 31.700 -0.875 0.000 0.780 125 Y N -0.611 119.569 120.300 -0.200 0.000 2.524 125 Y HA 0.504 5.054 4.550 -0.000 0.000 0.270 125 Y C 1.207 177.092 175.900 -0.024 0.000 1.094 125 Y CA -0.186 57.843 58.100 -0.117 0.000 1.276 125 Y CB 0.443 38.781 38.460 -0.202 0.000 1.130 125 Y HN -0.146 nan 8.280 nan 0.000 0.536 126 A N 0.294 123.144 122.820 0.049 0.000 2.540 126 A HA 0.443 4.763 4.320 -0.000 0.000 0.297 126 A C -1.228 176.329 177.584 -0.045 0.000 1.056 126 A CA -0.906 51.125 52.037 -0.009 0.000 0.700 126 A CB 0.827 19.845 19.000 0.029 0.000 1.280 126 A HN 0.173 nan 8.150 nan 0.000 0.398 127 Q N 0.807 120.572 119.800 -0.057 0.000 2.392 127 Q HA 0.489 4.829 4.340 -0.000 0.000 0.262 127 Q C 0.252 176.239 176.000 -0.021 0.000 1.003 127 Q CA 0.459 56.235 55.803 -0.045 0.000 0.888 127 Q CB 0.718 29.433 28.738 -0.039 0.000 1.260 127 Q HN 0.791 nan 8.270 nan 0.000 0.435 128 T N -2.241 112.303 114.554 -0.016 0.000 2.900 128 T HA 0.675 5.025 4.350 -0.000 0.000 0.295 128 T C -0.685 174.000 174.700 -0.025 0.000 1.044 128 T CA -0.872 61.231 62.100 0.005 0.000 0.995 128 T CB 1.321 70.207 68.868 0.029 0.000 1.072 128 T HN 0.276 nan 8.240 nan 0.000 0.473 129 V N 2.127 122.010 119.914 -0.051 0.000 2.487 129 V HA 0.573 4.693 4.120 -0.000 0.000 0.298 129 V C -0.107 175.805 176.094 -0.303 0.000 1.028 129 V CA -0.677 61.530 62.300 -0.154 0.000 0.860 129 V CB 1.903 33.651 31.823 -0.125 0.000 0.991 129 V HN 1.144 nan 8.190 nan 0.000 0.427 130 T N 4.535 118.908 114.554 -0.302 0.000 2.770 130 T HA 0.500 4.850 4.350 -0.000 0.000 0.283 130 T C -0.610 173.887 174.700 -0.339 0.000 0.988 130 T CA -0.385 61.571 62.100 -0.240 0.000 0.957 130 T CB 0.254 69.088 68.868 -0.058 0.000 0.930 130 T HN 0.632 nan 8.240 nan 0.000 0.443 131 H N 2.334 121.396 119.070 -0.012 0.000 2.685 131 H HA 0.327 4.883 4.556 -0.000 0.000 0.307 131 H C -0.129 175.126 175.328 -0.122 0.000 1.017 131 H CA -0.537 55.470 56.048 -0.069 0.000 1.237 131 H CB 0.671 30.401 29.762 -0.053 0.000 1.409 131 H HN 0.304 nan 8.280 nan 0.000 0.488 132 V N 4.998 124.863 119.914 -0.081 0.000 2.673 132 V HA -0.053 4.067 4.120 -0.000 0.000 0.303 132 V C 1.173 177.081 176.094 -0.309 0.000 1.046 132 V CA 0.132 62.333 62.300 -0.166 0.000 1.126 132 V CB 0.248 31.974 31.823 -0.162 0.000 0.934 132 V HN 0.576 nan 8.190 nan 0.000 0.487 133 I N 4.997 125.462 120.570 -0.174 0.000 2.352 133 I HA 0.187 4.357 4.170 -0.000 0.000 0.290 133 I C 0.669 176.745 176.117 -0.068 0.000 1.036 133 I CA 0.304 61.524 61.300 -0.133 0.000 1.336 133 I CB 0.678 38.661 38.000 -0.027 0.000 1.407 133 I HN 0.582 nan 8.210 nan 0.000 0.497 134 F N 3.286 123.258 119.950 0.036 0.000 2.219 134 F HA -0.033 4.494 4.527 -0.000 0.000 0.294 134 F C 1.378 177.192 175.800 0.023 0.000 1.086 134 F CA 0.387 58.404 58.000 0.027 0.000 1.330 134 F CB 0.243 39.258 39.000 0.025 0.000 1.047 134 F HN 0.651 nan 8.300 nan 0.000 0.495 135 S N -1.156 114.675 115.700 0.218 0.000 2.669 135 S HA 0.334 4.804 4.470 -0.000 0.000 0.266 135 S C -1.371 173.289 174.600 0.101 0.000 1.149 135 S CA -1.148 57.132 58.200 0.133 0.000 0.842 135 S CB 2.194 65.464 63.200 0.117 0.000 1.160 135 S HN 0.202 nan 8.310 nan 0.000 0.487 136 E N -0.013 120.232 120.200 0.075 0.000 2.331 136 E HA 0.614 4.964 4.350 -0.000 0.000 0.275 136 E C -1.591 175.039 176.600 0.050 0.000 0.895 136 E CA -1.028 55.410 56.400 0.063 0.000 0.753 136 E CB 1.691 31.427 29.700 0.060 0.000 1.216 136 E HN 0.667 nan 8.360 nan 0.000 0.434 137 I N 3.018 123.615 120.570 0.045 0.000 2.352 137 I HA 0.090 4.260 4.170 -0.000 0.000 0.290 137 I C -0.066 176.069 176.117 0.030 0.000 1.036 137 I CA -0.487 60.834 61.300 0.034 0.000 1.336 137 I CB 0.887 38.904 38.000 0.029 0.000 1.407 137 I HN 0.605 nan 8.210 nan 0.000 0.497 138 D N 4.905 125.321 120.400 0.026 0.000 2.382 138 D HA 0.007 4.647 4.640 -0.000 0.000 0.259 138 D C 0.908 177.218 176.300 0.017 0.000 1.224 138 D CA 0.131 54.144 54.000 0.022 0.000 0.894 138 D CB 0.792 41.604 40.800 0.020 0.000 1.127 138 D HN 0.630 nan 8.370 nan 0.000 0.487 139 T N -0.275 114.288 114.554 0.016 0.000 3.132 139 T HA 0.424 4.774 4.350 -0.000 0.000 0.274 139 T C 0.700 175.404 174.700 0.008 0.000 1.011 139 T CA -0.232 61.874 62.100 0.010 0.000 0.899 139 T CB 0.030 68.902 68.868 0.007 0.000 1.089 139 T HN 0.368 nan 8.240 nan 0.000 0.543 140 K N 0.000 120.406 120.400 0.010 0.000 2.780 140 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 140 K CA 0.000 56.292 56.287 0.009 0.000 0.838 140 K CB 0.000 32.508 32.500 0.013 0.000 1.064 140 K HN 0.000 nan 8.250 nan 0.000 0.543