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 2zjr_1_E DATA FIRST_RESID 5 DATA SEQUENCE GKQPIAVPSG VTVNAQDGVF KVKGPKGELT VPYNTELTVR QDGDQLLVER DATA SEQUENCE PSDAQKHRAL HGLTRTLVAN AVKGVSDGYT INLELRGVGF RAKLTGKALE DATA SEQUENCE MNIGYSHPVI IEPPAGVTFA VPEPTRIDVS GIDKQLVGQV AANVRKVRKP DATA SEQUENCE DAYHGKGVRF VGEQIALKAG K 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 5 G C 0.000 174.860 174.900 -0.067 0.000 0.946 5 G CA 0.000 45.111 45.100 0.018 0.000 0.502 6 K N 0.198 120.471 120.400 -0.212 0.000 2.464 6 K HA 0.596 4.916 4.320 -0.000 0.000 0.253 6 K C -0.476 176.098 176.600 -0.043 0.000 0.933 6 K CA -0.792 55.395 56.287 -0.167 0.000 0.801 6 K CB 2.575 34.926 32.500 -0.248 0.000 1.271 6 K HN 0.480 nan 8.250 nan 0.000 0.430 7 Q N -0.626 119.183 119.800 0.014 0.000 2.486 7 Q HA 0.122 4.462 4.340 -0.000 0.000 0.204 7 Q C -2.552 173.467 176.000 0.032 0.000 0.736 7 Q CA -0.291 55.550 55.803 0.063 0.000 0.933 7 Q CB -0.901 27.884 28.738 0.079 0.000 1.308 7 Q HN 0.384 nan 8.270 nan 0.000 0.469 8 P HA -0.027 nan 4.420 nan 0.000 0.247 8 P C -0.834 176.473 177.300 0.012 0.000 1.147 8 P CA 1.054 64.162 63.100 0.013 0.000 0.964 8 P CB -0.141 31.564 31.700 0.008 0.000 0.944 9 I N 2.338 122.917 120.570 0.016 0.000 2.310 9 I HA 0.300 4.470 4.170 -0.000 0.000 0.287 9 I C 0.706 176.833 176.117 0.018 0.000 1.073 9 I CA -0.886 60.425 61.300 0.017 0.000 1.216 9 I CB 1.083 39.096 38.000 0.022 0.000 1.415 9 I HN 0.214 nan 8.210 nan 0.000 0.480 10 A N 6.828 129.657 122.820 0.016 0.000 2.666 10 A HA 0.339 4.659 4.320 -0.000 0.000 0.301 10 A C 0.404 177.999 177.584 0.018 0.000 1.470 10 A CA -0.166 51.880 52.037 0.014 0.000 1.159 10 A CB -0.389 18.617 19.000 0.010 0.000 1.116 10 A HN 0.553 nan 8.150 nan 0.000 0.548 11 V N 5.742 125.669 119.914 0.020 0.000 2.306 11 V HA 0.143 4.263 4.120 -0.000 0.000 0.286 11 V C -1.669 174.436 176.094 0.019 0.000 1.404 11 V CA -1.150 61.165 62.300 0.025 0.000 1.467 11 V CB -0.418 31.424 31.823 0.030 0.000 1.459 11 V HN 0.811 nan 8.190 nan 0.000 0.518 12 P HA 0.081 nan 4.420 nan 0.000 0.268 12 P C 1.181 178.487 177.300 0.010 0.000 1.208 12 P CA 0.669 63.774 63.100 0.009 0.000 0.777 12 P CB 1.000 32.702 31.700 0.004 0.000 0.875 13 S N 2.634 118.339 115.700 0.008 0.000 1.736 13 S HA -0.365 4.105 4.470 -0.000 0.000 0.536 13 S C 1.982 176.588 174.600 0.010 0.000 0.915 13 S CA 1.971 60.176 58.200 0.008 0.000 3.375 13 S CB -2.344 60.859 63.200 0.004 0.000 2.348 13 S HN 0.770 nan 8.310 nan 0.000 0.574 14 G N 2.836 111.640 108.800 0.007 0.000 2.984 14 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.239 14 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.239 14 G C 1.207 176.115 174.900 0.013 0.000 1.090 14 G CA 3.220 48.324 45.100 0.008 0.000 0.731 14 G HN 1.876 nan 8.290 nan 0.000 0.659 15 V N -2.228 117.696 119.914 0.017 0.000 4.056 15 V HA 0.499 4.619 4.120 -0.000 0.000 0.293 15 V C 0.338 176.447 176.094 0.025 0.000 1.051 15 V CA 0.822 63.136 62.300 0.025 0.000 1.099 15 V CB 0.220 32.062 31.823 0.032 0.000 1.176 15 V HN 0.599 nan 8.190 nan 0.000 0.469 16 T N -0.111 114.463 114.554 0.033 0.000 4.242 16 T HA 0.395 4.745 4.350 -0.000 0.000 0.422 16 T C -0.800 173.925 174.700 0.042 0.000 1.136 16 T CA -0.276 61.843 62.100 0.030 0.000 1.071 16 T CB 0.750 69.632 68.868 0.023 0.000 1.260 16 T HN 0.846 nan 8.240 nan 0.000 0.453 17 V N 3.219 123.160 119.914 0.045 0.000 3.096 17 V HA 0.709 4.828 4.120 -0.000 0.000 0.319 17 V C -0.020 176.097 176.094 0.038 0.000 1.082 17 V CA -1.001 61.336 62.300 0.061 0.000 1.022 17 V CB 1.718 33.589 31.823 0.079 0.000 1.103 17 V HN 0.921 nan 8.190 nan 0.000 0.455 18 N N 1.288 120.010 118.700 0.037 0.000 2.785 18 N HA 0.189 4.929 4.740 -0.000 0.000 0.224 18 N C -0.011 175.457 175.510 -0.069 0.000 1.448 18 N CA -0.207 52.838 53.050 -0.008 0.000 0.748 18 N CB 1.492 39.977 38.487 -0.003 0.000 1.385 18 N HN 0.811 nan 8.380 nan 0.000 0.538 19 A N 1.024 123.772 122.820 -0.121 0.000 2.088 19 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 19 A C 0.742 178.119 177.584 -0.345 0.000 1.420 19 A CA 0.297 52.121 52.037 -0.354 0.000 1.371 19 A CB -0.492 18.340 19.000 -0.279 0.000 0.788 19 A HN 0.440 nan 8.150 nan 0.000 0.575 20 Q N 2.022 121.693 119.800 -0.216 0.000 2.381 20 Q HA 0.252 4.592 4.340 -0.000 0.000 0.243 20 Q C -0.382 175.517 176.000 -0.170 0.000 1.154 20 Q CA -0.158 55.556 55.803 -0.149 0.000 0.899 20 Q CB 0.184 28.873 28.738 -0.080 0.000 1.396 20 Q HN 0.654 nan 8.270 nan 0.000 0.485 21 D N 1.580 121.870 120.400 -0.183 0.000 3.641 21 D HA -0.175 4.465 4.640 -0.000 0.000 0.235 21 D C 0.842 177.029 176.300 -0.188 0.000 1.648 21 D CA 0.824 54.748 54.000 -0.127 0.000 1.149 21 D CB -0.929 39.840 40.800 -0.051 0.000 0.742 21 D HN 0.619 nan 8.370 nan 0.000 0.920 22 G N -0.429 108.383 108.800 0.021 0.000 2.744 22 G HA2 0.243 4.203 3.960 -0.000 0.000 0.211 22 G HA3 0.243 4.203 3.960 -0.000 0.000 0.211 22 G C 0.703 175.848 174.900 0.408 0.000 1.143 22 G CA 0.476 45.755 45.100 0.297 0.000 0.788 22 G HN 0.311 nan 8.290 nan 0.000 0.534 23 V N 2.275 122.265 119.914 0.126 0.000 2.313 23 V HA 0.227 4.347 4.120 -0.000 0.000 0.252 23 V C -0.416 175.744 176.094 0.110 0.000 1.112 23 V CA -0.625 61.760 62.300 0.141 0.000 0.984 23 V CB -0.240 31.607 31.823 0.040 0.000 1.157 23 V HN 0.194 nan 8.190 nan 0.000 0.493 24 F N 3.568 123.535 119.950 0.029 0.000 2.666 24 F HA 0.297 4.824 4.527 -0.000 0.000 0.362 24 F C 1.113 176.946 175.800 0.057 0.000 1.190 24 F CA -0.752 57.306 58.000 0.096 0.000 1.328 24 F CB -0.450 38.714 39.000 0.274 0.000 1.682 24 F HN 0.357 nan 8.300 nan 0.000 0.623 25 K N 0.747 121.224 120.400 0.128 0.000 2.542 25 K HA 0.247 4.567 4.320 -0.000 0.000 0.276 25 K C -0.595 176.058 176.600 0.088 0.000 0.963 25 K CA 0.239 56.574 56.287 0.080 0.000 0.975 25 K CB 0.557 33.079 32.500 0.036 0.000 0.901 25 K HN 0.229 nan 8.250 nan 0.000 0.506 26 V N 2.463 122.417 119.914 0.066 0.000 3.087 26 V HA 0.440 4.560 4.120 -0.000 0.000 0.306 26 V C -1.395 174.726 176.094 0.044 0.000 1.187 26 V CA -0.990 61.348 62.300 0.064 0.000 0.999 26 V CB 2.460 34.331 31.823 0.079 0.000 1.049 26 V HN 0.851 nan 8.190 nan 0.000 0.431 27 K N 1.083 121.506 120.400 0.039 0.000 2.543 27 K HA 0.775 5.095 4.320 -0.000 0.000 0.255 27 K C -0.373 176.243 176.600 0.027 0.000 0.934 27 K CA -0.515 55.789 56.287 0.028 0.000 0.810 27 K CB 2.649 35.162 32.500 0.022 0.000 1.315 27 K HN 1.058 nan 8.250 nan 0.000 0.433 28 G N 0.930 109.744 108.800 0.022 0.000 2.682 28 G HA2 0.422 4.382 3.960 -0.000 0.000 0.303 28 G HA3 0.422 4.382 3.960 -0.000 0.000 0.303 28 G C -2.389 172.518 174.900 0.012 0.000 1.341 28 G CA -0.884 44.226 45.100 0.018 0.000 0.784 28 G HN 0.304 nan 8.290 nan 0.000 0.497 29 P HA -0.061 nan 4.420 nan 0.000 0.216 29 P C 1.254 178.557 177.300 0.004 0.000 1.153 29 P CA 1.005 64.108 63.100 0.004 0.000 0.848 29 P CB 0.229 31.929 31.700 -0.000 0.000 0.787 30 K N -0.166 120.237 120.400 0.005 0.000 2.147 30 K HA 0.097 4.417 4.320 -0.000 0.000 0.205 30 K C 1.463 178.070 176.600 0.011 0.000 1.049 30 K CA 1.126 57.417 56.287 0.007 0.000 0.936 30 K CB -0.774 31.732 32.500 0.009 0.000 0.722 30 K HN 0.394 nan 8.250 nan 0.000 0.446 31 G N 1.507 110.315 108.800 0.014 0.000 2.318 31 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.302 31 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.302 31 G C -1.645 173.266 174.900 0.019 0.000 1.633 31 G CA -0.936 44.172 45.100 0.014 0.000 0.965 31 G HN 0.133 nan 8.290 nan 0.000 0.698 32 E N 0.826 121.036 120.200 0.017 0.000 2.351 32 E HA 0.456 4.806 4.350 -0.000 0.000 0.266 32 E C -0.031 176.582 176.600 0.022 0.000 1.031 32 E CA -0.427 55.985 56.400 0.020 0.000 0.911 32 E CB 1.784 31.494 29.700 0.017 0.000 0.986 32 E HN 0.452 nan 8.360 nan 0.000 0.446 33 L N 2.889 124.130 121.223 0.029 0.000 2.491 33 L HA 0.614 4.954 4.340 -0.000 0.000 0.264 33 L C -0.471 176.416 176.870 0.029 0.000 1.053 33 L CA -0.290 54.566 54.840 0.028 0.000 0.858 33 L CB 2.042 44.124 42.059 0.037 0.000 1.519 33 L HN 0.905 nan 8.230 nan 0.000 0.508 34 T N -0.671 113.894 114.554 0.018 0.000 3.097 34 T HA 0.653 5.003 4.350 -0.000 0.000 0.332 34 T C -1.346 173.334 174.700 -0.033 0.000 1.269 34 T CA -0.339 61.768 62.100 0.011 0.000 1.076 34 T CB 0.930 69.799 68.868 0.003 0.000 1.209 34 T HN 0.990 nan 8.240 nan 0.000 0.474 35 V N 0.237 120.107 119.914 -0.074 0.000 2.675 35 V HA 0.564 4.684 4.120 -0.000 0.000 0.266 35 V C -2.718 172.998 176.094 -0.630 0.000 0.974 35 V CA -1.794 60.332 62.300 -0.291 0.000 0.890 35 V CB 0.825 32.479 31.823 -0.281 0.000 1.055 35 V HN 0.900 nan 8.190 nan 0.000 0.477 36 P HA 0.301 nan 4.420 nan 0.000 0.271 36 P C -1.155 175.567 177.300 -0.964 0.000 1.238 36 P CA 0.551 63.410 63.100 -0.402 0.000 0.794 36 P CB 0.933 32.532 31.700 -0.167 0.000 0.959 37 Y N -2.817 117.274 120.300 -0.348 0.000 2.750 37 Y HA 0.216 4.766 4.550 -0.000 0.000 0.335 37 Y C 0.480 176.260 175.900 -0.200 0.000 1.252 37 Y CA -1.150 56.672 58.100 -0.464 0.000 1.064 37 Y CB 0.544 38.394 38.460 -1.016 0.000 1.321 37 Y HN 0.212 nan 8.280 nan 0.000 0.451 38 N N -0.067 118.673 118.700 0.068 0.000 2.399 38 N HA 0.152 4.892 4.740 -0.000 0.000 0.250 38 N C 0.883 176.518 175.510 0.208 0.000 1.272 38 N CA 0.670 53.781 53.050 0.102 0.000 0.928 38 N CB 0.766 39.290 38.487 0.062 0.000 1.158 38 N HN 0.761 nan 8.380 nan 0.000 0.463 39 T N -1.997 112.680 114.554 0.204 0.000 2.837 39 T HA -0.092 4.258 4.350 -0.000 0.000 0.248 39 T C 1.237 176.050 174.700 0.187 0.000 1.033 39 T CA 0.845 63.092 62.100 0.244 0.000 1.150 39 T CB -0.609 68.353 68.868 0.158 0.000 0.865 39 T HN 0.694 nan 8.240 nan 0.000 0.425 40 E N 1.081 121.363 120.200 0.136 0.000 2.394 40 E HA -0.126 4.224 4.350 -0.000 0.000 0.202 40 E C 0.382 177.064 176.600 0.136 0.000 1.029 40 E CA 0.265 56.742 56.400 0.130 0.000 0.855 40 E CB -0.554 29.236 29.700 0.150 0.000 0.770 40 E HN 0.350 nan 8.360 nan 0.000 0.527 41 L N 3.263 124.567 121.223 0.135 0.000 2.325 41 L HA 0.112 4.452 4.340 -0.000 0.000 0.284 41 L C -0.310 176.627 176.870 0.113 0.000 1.089 41 L CA 0.163 55.063 54.840 0.099 0.000 0.836 41 L CB 0.644 42.732 42.059 0.048 0.000 1.184 41 L HN 0.089 nan 8.230 nan 0.000 0.444 42 T N 2.079 116.672 114.554 0.065 0.000 2.856 42 T HA 0.635 4.985 4.350 -0.000 0.000 0.292 42 T C -0.238 174.497 174.700 0.060 0.000 0.980 42 T CA -0.737 61.403 62.100 0.066 0.000 1.091 42 T CB 1.604 70.484 68.868 0.020 0.000 0.936 42 T HN 0.538 nan 8.240 nan 0.000 0.503 43 V N 3.527 123.501 119.914 0.100 0.000 2.963 43 V HA 0.701 4.821 4.120 -0.000 0.000 0.272 43 V C -1.732 174.422 176.094 0.099 0.000 1.559 43 V CA -0.832 61.523 62.300 0.092 0.000 0.959 43 V CB 1.865 33.742 31.823 0.089 0.000 1.202 43 V HN 1.431 nan 8.190 nan 0.000 0.447 44 R N 3.716 124.252 120.500 0.060 0.000 2.741 44 R HA 0.544 4.884 4.340 -0.000 0.000 0.276 44 R C -1.439 174.881 176.300 0.034 0.000 1.028 44 R CA -0.961 55.164 56.100 0.042 0.000 0.865 44 R CB 1.550 31.861 30.300 0.018 0.000 1.268 44 R HN 0.652 nan 8.270 nan 0.000 0.475 45 Q N 1.015 120.831 119.800 0.027 0.000 2.294 45 Q HA 0.148 4.488 4.340 -0.000 0.000 0.257 45 Q C -1.149 174.860 176.000 0.015 0.000 0.955 45 Q CA -0.172 55.645 55.803 0.023 0.000 0.936 45 Q CB 1.110 29.862 28.738 0.023 0.000 1.188 45 Q HN 0.573 nan 8.270 nan 0.000 0.420 46 D N 3.864 124.273 120.400 0.014 0.000 2.518 46 D HA 0.404 5.044 4.640 -0.000 0.000 0.230 46 D C 0.561 176.866 176.300 0.009 0.000 1.138 46 D CA 0.946 54.952 54.000 0.009 0.000 0.964 46 D CB -0.041 40.764 40.800 0.009 0.000 1.011 46 D HN 0.784 nan 8.370 nan 0.000 0.517 47 G N 3.531 112.336 108.800 0.008 0.000 3.226 47 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.270 47 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.270 47 G C 0.723 175.628 174.900 0.008 0.000 1.592 47 G CA 0.279 45.383 45.100 0.007 0.000 1.055 47 G HN 0.480 nan 8.290 nan 0.000 0.582 48 D N 0.528 120.933 120.400 0.009 0.000 2.845 48 D HA 0.191 4.831 4.640 -0.000 0.000 0.272 48 D C 1.914 178.221 176.300 0.013 0.000 1.275 48 D CA 1.020 55.026 54.000 0.010 0.000 1.029 48 D CB -0.052 40.753 40.800 0.008 0.000 1.131 48 D HN 0.629 nan 8.370 nan 0.000 0.423 49 Q N 0.166 119.974 119.800 0.013 0.000 2.577 49 Q HA 0.367 4.707 4.340 -0.000 0.000 0.183 49 Q C 0.108 176.120 176.000 0.020 0.000 1.167 49 Q CA 0.012 55.825 55.803 0.016 0.000 1.234 49 Q CB 0.946 29.692 28.738 0.014 0.000 1.569 49 Q HN 0.188 nan 8.270 nan 0.000 0.656 50 L N -0.767 120.470 121.223 0.022 0.000 2.301 50 L HA 0.657 4.997 4.340 -0.000 0.000 0.249 50 L C -1.863 175.023 176.870 0.026 0.000 1.069 50 L CA -1.068 53.788 54.840 0.027 0.000 0.865 50 L CB 2.317 44.397 42.059 0.035 0.000 1.467 50 L HN 0.436 nan 8.230 nan 0.000 0.419 51 L N 0.619 121.860 121.223 0.029 0.000 2.643 51 L HA 0.413 4.753 4.340 -0.000 0.000 0.257 51 L C -1.561 175.328 176.870 0.032 0.000 0.922 51 L CA -0.191 54.668 54.840 0.032 0.000 0.909 51 L CB 2.128 44.203 42.059 0.028 0.000 1.424 51 L HN 0.138 nan 8.230 nan 0.000 0.422 52 V N 3.727 123.667 119.914 0.043 0.000 2.259 52 V HA 0.433 4.553 4.120 -0.000 0.000 0.267 52 V C 0.213 176.300 176.094 -0.012 0.000 1.051 52 V CA -0.667 61.650 62.300 0.028 0.000 0.830 52 V CB 0.595 32.432 31.823 0.023 0.000 1.080 52 V HN 0.746 nan 8.190 nan 0.000 0.467 53 E N 3.993 124.163 120.200 -0.050 0.000 2.373 53 E HA 0.501 4.851 4.350 -0.000 0.000 0.263 53 E C 0.116 176.610 176.600 -0.177 0.000 1.073 53 E CA -0.584 55.740 56.400 -0.127 0.000 0.894 53 E CB 1.049 30.708 29.700 -0.068 0.000 1.008 53 E HN 0.743 nan 8.360 nan 0.000 0.420 54 R N 1.467 121.811 120.500 -0.260 0.000 2.740 54 R HA 0.424 4.764 4.340 -0.000 0.000 0.282 54 R C -2.484 173.713 176.300 -0.173 0.000 0.969 54 R CA -1.537 54.441 56.100 -0.204 0.000 0.918 54 R CB 0.819 30.950 30.300 -0.281 0.000 1.175 54 R HN 0.163 nan 8.270 nan 0.000 0.464 55 P HA -0.059 nan 4.420 nan 0.000 0.198 55 P C -0.112 176.984 177.300 -0.340 0.000 1.043 55 P CA 0.711 63.655 63.100 -0.261 0.000 0.892 55 P CB 0.046 31.551 31.700 -0.325 0.000 0.701 56 S N -0.551 114.764 115.700 -0.641 0.000 2.596 56 S HA 0.310 4.780 4.470 -0.000 0.000 0.262 56 S C -0.524 173.945 174.600 -0.218 0.000 1.218 56 S CA -0.110 57.849 58.200 -0.400 0.000 0.998 56 S CB -0.345 62.614 63.200 -0.402 0.000 1.060 56 S HN 0.192 nan 8.310 nan 0.000 0.552 57 D N -1.614 118.740 120.400 -0.076 0.000 2.886 57 D HA 0.675 5.315 4.640 -0.000 0.000 0.216 57 D C 0.044 176.365 176.300 0.035 0.000 1.256 57 D CA -0.165 53.834 54.000 -0.002 0.000 0.844 57 D CB 1.545 42.333 40.800 -0.021 0.000 1.669 57 D HN 0.624 nan 8.370 nan 0.000 0.513 58 A N 1.596 124.454 122.820 0.063 0.000 3.562 58 A HA -0.039 4.281 4.320 -0.000 0.000 0.100 58 A C 0.142 177.763 177.584 0.060 0.000 1.299 58 A CA 0.428 52.497 52.037 0.054 0.000 1.191 58 A CB -0.899 18.129 19.000 0.046 0.000 0.843 58 A HN 0.474 nan 8.150 nan 0.000 0.402 59 Q N -1.831 118.010 119.800 0.067 0.000 1.981 59 Q HA 0.265 4.605 4.340 -0.000 0.000 0.157 59 Q C 1.334 177.361 176.000 0.045 0.000 0.503 59 Q CA 0.060 55.892 55.803 0.048 0.000 0.695 59 Q CB 0.219 28.974 28.738 0.030 0.000 1.038 59 Q HN 0.301 nan 8.270 nan 0.000 0.388 60 K N 0.796 121.206 120.400 0.017 0.000 2.081 60 K HA -0.277 4.043 4.320 -0.000 0.000 0.222 60 K C 1.894 178.441 176.600 -0.087 0.000 1.055 60 K CA 2.087 58.342 56.287 -0.054 0.000 0.954 60 K CB -0.987 31.457 32.500 -0.094 0.000 0.732 60 K HN 0.479 nan 8.250 nan 0.000 0.458 61 H N 0.097 119.179 119.070 0.019 0.000 2.307 61 H HA 0.062 4.618 4.556 -0.000 0.000 0.303 61 H C 2.399 177.756 175.328 0.049 0.000 1.073 61 H CA 1.144 57.205 56.048 0.022 0.000 1.338 61 H CB 0.062 29.827 29.762 0.004 0.000 1.389 61 H HN 0.220 nan 8.280 nan 0.000 0.503 62 R N 0.561 121.171 120.500 0.183 0.000 2.152 62 R HA -0.065 4.275 4.340 -0.000 0.000 0.232 62 R C 2.423 178.803 176.300 0.133 0.000 1.117 62 R CA 0.805 57.012 56.100 0.178 0.000 0.981 62 R CB -0.139 30.240 30.300 0.132 0.000 0.870 62 R HN 0.202 nan 8.270 nan 0.000 0.451 63 A N 1.525 124.390 122.820 0.074 0.000 1.845 63 A HA -0.141 4.179 4.320 -0.000 0.000 0.215 63 A C 2.169 179.772 177.584 0.032 0.000 1.195 63 A CA 1.081 53.138 52.037 0.032 0.000 0.616 63 A CB -0.681 18.326 19.000 0.011 0.000 0.832 63 A HN 0.188 nan 8.150 nan 0.000 0.443 64 L N -1.102 120.142 121.223 0.036 0.000 2.129 64 L HA -0.270 4.070 4.340 -0.000 0.000 0.212 64 L C 2.601 179.510 176.870 0.066 0.000 1.087 64 L CA 1.766 56.625 54.840 0.032 0.000 0.757 64 L CB -0.617 41.451 42.059 0.016 0.000 0.896 64 L HN 0.688 nan 8.230 nan 0.000 0.434 65 H N -0.230 118.832 119.070 -0.013 0.000 2.261 65 H HA -0.130 4.426 4.556 0.000 0.000 0.301 65 H C 1.885 177.188 175.328 -0.041 0.000 1.067 65 H CA 1.070 57.101 56.048 -0.027 0.000 1.297 65 H CB -0.047 29.715 29.762 -0.000 0.000 1.377 65 H HN 0.336 nan 8.280 nan 0.000 0.492 66 G N 0.368 109.059 108.800 -0.182 0.000 2.843 66 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.205 66 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.205 66 G C 1.323 176.152 174.900 -0.119 0.000 1.160 66 G CA 0.198 45.161 45.100 -0.228 0.000 0.819 66 G HN 0.348 nan 8.290 nan 0.000 0.516 67 L N -1.326 119.850 121.223 -0.079 0.000 2.546 67 L HA 0.089 4.429 4.340 -0.000 0.000 0.182 67 L C 2.955 179.797 176.870 -0.046 0.000 1.167 67 L CA 0.789 55.608 54.840 -0.036 0.000 0.845 67 L CB -0.399 41.660 42.059 -0.000 0.000 1.134 67 L HN 0.138 nan 8.230 nan 0.000 0.500 68 T N 0.111 114.593 114.554 -0.120 0.000 2.597 68 T HA -0.306 4.044 4.350 -0.000 0.000 0.267 68 T C 1.805 176.306 174.700 -0.332 0.000 1.053 68 T CA 1.925 63.781 62.100 -0.405 0.000 1.165 68 T CB -0.359 68.062 68.868 -0.746 0.000 0.863 68 T HN 0.217 nan 8.240 nan 0.000 0.427 69 R N 0.458 120.829 120.500 -0.216 0.000 2.171 69 R HA -0.211 4.129 4.340 -0.000 0.000 0.232 69 R C 2.474 178.738 176.300 -0.060 0.000 1.116 69 R CA 2.494 58.519 56.100 -0.126 0.000 0.901 69 R CB -1.147 29.092 30.300 -0.102 0.000 0.850 69 R HN 0.341 nan 8.270 nan 0.000 0.431 70 T N 2.158 116.682 114.554 -0.051 0.000 2.653 70 T HA -0.236 4.114 4.350 -0.000 0.000 0.267 70 T C 1.870 176.591 174.700 0.036 0.000 1.037 70 T CA 1.986 64.082 62.100 -0.008 0.000 1.159 70 T CB -0.318 68.538 68.868 -0.020 0.000 0.859 70 T HN 0.240 nan 8.240 nan 0.000 0.449 71 L N 0.611 121.871 121.223 0.061 0.000 1.970 71 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 71 L C 2.729 179.709 176.870 0.183 0.000 1.071 71 L CA 1.521 56.449 54.840 0.146 0.000 0.751 71 L CB -0.881 41.373 42.059 0.324 0.000 0.889 71 L HN 0.236 nan 8.230 nan 0.000 0.432 72 V N -0.370 119.668 119.914 0.207 0.000 2.295 72 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 72 V C 2.761 178.928 176.094 0.122 0.000 1.049 72 V CA 1.620 64.042 62.300 0.203 0.000 1.024 72 V CB -1.446 30.451 31.823 0.124 0.000 0.648 72 V HN 0.482 nan 8.190 nan 0.000 0.447 73 A N 0.891 123.757 122.820 0.077 0.000 2.042 73 A HA -0.291 4.029 4.320 -0.000 0.000 0.222 73 A C 2.095 179.738 177.584 0.099 0.000 1.167 73 A CA 2.350 54.427 52.037 0.068 0.000 0.649 73 A CB -0.753 18.273 19.000 0.043 0.000 0.809 73 A HN 0.666 nan 8.150 nan 0.000 0.457 74 N N -0.027 118.746 118.700 0.122 0.000 2.250 74 N HA -0.015 4.725 4.740 -0.000 0.000 0.181 74 N C 1.949 177.572 175.510 0.188 0.000 1.017 74 N CA 1.295 54.453 53.050 0.180 0.000 0.866 74 N CB -0.537 38.024 38.487 0.124 0.000 0.985 74 N HN 0.469 nan 8.380 nan 0.000 0.429 75 A N 1.267 124.170 122.820 0.139 0.000 1.978 75 A HA -0.086 4.234 4.320 -0.000 0.000 0.220 75 A C 2.466 180.112 177.584 0.104 0.000 1.170 75 A CA 1.163 53.272 52.037 0.120 0.000 0.636 75 A CB -0.705 18.366 19.000 0.118 0.000 0.810 75 A HN 0.071 nan 8.150 nan 0.000 0.448 76 V N 0.799 120.770 119.914 0.095 0.000 2.222 76 V HA -0.249 3.871 4.120 -0.000 0.000 0.240 76 V C 2.332 178.449 176.094 0.039 0.000 1.040 76 V CA 2.099 64.437 62.300 0.062 0.000 0.988 76 V CB -0.668 31.188 31.823 0.054 0.000 0.633 76 V HN 0.467 nan 8.190 nan 0.000 0.452 77 K N 0.865 121.282 120.400 0.029 0.000 2.366 77 K HA -0.151 4.169 4.320 -0.000 0.000 0.202 77 K C 1.737 178.273 176.600 -0.108 0.000 1.045 77 K CA 1.352 57.604 56.287 -0.058 0.000 0.934 77 K CB -1.196 31.252 32.500 -0.087 0.000 0.746 77 K HN 0.609 nan 8.250 nan 0.000 0.470 78 G N 1.444 110.268 108.800 0.040 0.000 2.688 78 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.211 78 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.211 78 G C 1.571 176.485 174.900 0.023 0.000 1.399 78 G CA 1.286 46.436 45.100 0.083 0.000 0.901 78 G HN 0.104 nan 8.290 nan 0.000 0.555 79 V N -0.520 119.419 119.914 0.041 0.000 2.428 79 V HA -0.238 3.882 4.120 -0.000 0.000 0.255 79 V C 2.650 178.745 176.094 0.003 0.000 1.080 79 V CA 2.828 65.142 62.300 0.024 0.000 1.083 79 V CB -1.222 30.620 31.823 0.030 0.000 0.665 79 V HN 0.404 nan 8.190 nan 0.000 0.461 80 S N 0.490 116.186 115.700 -0.007 0.000 2.335 80 S HA -0.200 4.270 4.470 -0.000 0.000 0.216 80 S C 1.670 176.244 174.600 -0.043 0.000 1.032 80 S CA 1.879 60.066 58.200 -0.022 0.000 1.000 80 S CB -0.397 62.788 63.200 -0.026 0.000 0.928 80 S HN 0.829 nan 8.310 nan 0.000 0.434 81 D N -0.484 119.868 120.400 -0.081 0.000 2.498 81 D HA 0.281 4.921 4.640 -0.000 0.000 0.223 81 D C 0.905 177.132 176.300 -0.122 0.000 1.125 81 D CA 0.749 54.688 54.000 -0.102 0.000 0.835 81 D CB 0.586 41.307 40.800 -0.131 0.000 1.086 81 D HN 0.589 nan 8.370 nan 0.000 0.510 82 G N 1.107 109.825 108.800 -0.136 0.000 2.797 82 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.686 82 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.686 82 G C -0.846 173.947 174.900 -0.178 0.000 1.452 82 G CA -0.638 44.410 45.100 -0.088 0.000 0.986 82 G HN 0.110 nan 8.290 nan 0.000 0.595 83 Y N -0.189 120.102 120.300 -0.015 0.000 2.392 83 Y HA 0.744 5.294 4.550 -0.000 0.000 0.323 83 Y C 1.282 177.165 175.900 -0.030 0.000 1.291 83 Y CA 0.411 58.502 58.100 -0.016 0.000 1.345 83 Y CB 2.349 40.801 38.460 -0.013 0.000 1.320 83 Y HN 1.038 nan 8.280 nan 0.000 0.518 84 T N 1.876 116.520 114.554 0.150 0.000 4.325 84 T HA 0.325 4.675 4.350 -0.000 0.000 0.338 84 T C -1.276 173.443 174.700 0.031 0.000 0.768 84 T CA -0.519 61.610 62.100 0.049 0.000 0.932 84 T CB -0.648 68.227 68.868 0.011 0.000 1.207 84 T HN 0.494 nan 8.240 nan 0.000 0.457 85 I N 3.932 124.501 120.570 -0.001 0.000 2.713 85 I HA 0.502 4.671 4.170 -0.000 0.000 0.300 85 I C 0.210 176.269 176.117 -0.096 0.000 1.009 85 I CA -1.058 60.210 61.300 -0.054 0.000 1.305 85 I CB 0.906 38.839 38.000 -0.111 0.000 1.430 85 I HN 0.540 nan 8.210 nan 0.000 0.546 86 N N 5.438 124.052 118.700 -0.143 0.000 2.448 86 N HA 0.508 5.248 4.740 -0.000 0.000 0.279 86 N C -1.011 174.381 175.510 -0.197 0.000 1.025 86 N CA -0.471 52.507 53.050 -0.119 0.000 0.898 86 N CB 2.101 40.552 38.487 -0.059 0.000 1.303 86 N HN 0.392 nan 8.380 nan 0.000 0.495 87 L N 0.436 121.568 121.223 -0.151 0.000 2.375 87 L HA 0.466 4.806 4.340 -0.000 0.000 0.268 87 L C 0.676 177.518 176.870 -0.047 0.000 1.058 87 L CA -0.656 54.097 54.840 -0.145 0.000 0.803 87 L CB 1.309 43.308 42.059 -0.100 0.000 1.212 87 L HN 0.428 nan 8.230 nan 0.000 0.451 88 E N 1.833 122.027 120.200 -0.011 0.000 2.155 88 E HA 0.394 4.744 4.350 -0.000 0.000 0.264 88 E C -1.400 175.240 176.600 0.066 0.000 0.886 88 E CA -0.616 55.802 56.400 0.030 0.000 0.752 88 E CB 1.300 31.024 29.700 0.040 0.000 1.133 88 E HN 0.444 nan 8.360 nan 0.000 0.414 89 L N 4.641 125.909 121.223 0.076 0.000 2.319 89 L HA 0.471 4.811 4.340 -0.000 0.000 0.280 89 L C 0.284 177.226 176.870 0.119 0.000 1.099 89 L CA -0.089 54.834 54.840 0.138 0.000 0.828 89 L CB 0.865 43.001 42.059 0.128 0.000 1.150 89 L HN 0.454 nan 8.230 nan 0.000 0.442 90 R N 2.115 122.691 120.500 0.126 0.000 2.651 90 R HA 0.725 5.065 4.340 -0.000 0.000 0.278 90 R C -0.820 175.234 176.300 -0.410 0.000 1.010 90 R CA -0.049 56.019 56.100 -0.053 0.000 0.896 90 R CB 2.209 32.497 30.300 -0.020 0.000 1.211 90 R HN 0.759 nan 8.270 nan 0.000 0.456 91 G N 1.149 109.706 108.800 -0.405 0.000 2.650 91 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.686 91 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.686 91 G C -0.684 173.911 174.900 -0.509 0.000 1.205 91 G CA -0.659 44.062 45.100 -0.631 0.000 0.781 91 G HN 0.586 nan 8.290 nan 0.000 0.648 92 V N 1.263 121.005 119.914 -0.286 0.000 3.413 92 V HA 0.198 4.318 4.120 -0.000 0.000 0.266 92 V C 2.519 178.686 176.094 0.121 0.000 1.461 92 V CA 1.931 64.190 62.300 -0.068 0.000 1.470 92 V CB -0.046 31.758 31.823 -0.031 0.000 1.057 92 V HN 2.721 nan 8.190 nan 0.000 0.525 93 G N 1.243 110.131 108.800 0.146 0.000 2.426 93 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.327 93 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.327 93 G C -0.183 174.924 174.900 0.346 0.000 0.809 93 G CA 0.571 45.792 45.100 0.202 0.000 0.830 93 G HN 0.429 nan 8.290 nan 0.000 0.500 94 F N -0.005 119.953 119.950 0.014 0.000 2.394 94 F HA 0.691 5.218 4.527 -0.000 0.000 0.340 94 F C 0.981 176.780 175.800 -0.001 0.000 1.105 94 F CA -1.320 56.687 58.000 0.012 0.000 1.124 94 F CB 1.515 40.527 39.000 0.020 0.000 1.145 94 F HN 0.470 nan 8.300 nan 0.000 0.505 95 R N 1.452 122.008 120.500 0.094 0.000 2.664 95 R HA 0.834 5.174 4.340 -0.000 0.000 0.260 95 R C -2.167 174.122 176.300 -0.020 0.000 1.062 95 R CA -1.125 55.001 56.100 0.044 0.000 0.902 95 R CB 1.001 31.326 30.300 0.041 0.000 1.258 95 R HN 0.629 nan 8.270 nan 0.000 0.465 96 A N 1.897 124.705 122.820 -0.019 0.000 2.355 96 A HA 0.731 5.051 4.320 -0.000 0.000 0.324 96 A C -0.682 176.876 177.584 -0.044 0.000 1.117 96 A CA -0.708 51.296 52.037 -0.055 0.000 0.785 96 A CB 1.484 20.451 19.000 -0.055 0.000 1.254 96 A HN 0.864 nan 8.150 nan 0.000 0.453 97 K N -0.225 120.136 120.400 -0.065 0.000 4.260 97 K HA 0.769 5.089 4.320 -0.000 0.000 0.295 97 K C -1.434 175.130 176.600 -0.060 0.000 1.029 97 K CA -0.450 55.808 56.287 -0.048 0.000 1.752 97 K CB 0.408 32.881 32.500 -0.044 0.000 3.226 97 K HN 0.626 nan 8.250 nan 0.000 0.891 98 L N 0.137 121.321 121.223 -0.066 0.000 3.580 98 L HA 0.215 4.555 4.340 -0.000 0.000 0.225 98 L C -2.188 174.651 176.870 -0.052 0.000 1.011 98 L CA 0.086 54.886 54.840 -0.068 0.000 1.046 98 L CB 1.508 43.547 42.059 -0.034 0.000 1.522 98 L HN 0.445 nan 8.230 nan 0.000 0.413 99 T N 3.430 117.953 114.554 -0.053 0.000 3.038 99 T HA 0.627 4.977 4.350 -0.000 0.000 0.344 99 T C 0.641 175.331 174.700 -0.017 0.000 1.054 99 T CA 0.436 62.514 62.100 -0.037 0.000 1.092 99 T CB 0.894 69.733 68.868 -0.049 0.000 1.031 99 T HN 1.648 nan 8.240 nan 0.000 0.482 100 G N 4.268 113.066 108.800 -0.003 0.000 5.266 100 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.262 100 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.262 100 G C 0.819 175.738 174.900 0.031 0.000 1.359 100 G CA 1.380 46.486 45.100 0.011 0.000 0.955 100 G HN 0.640 nan 8.290 nan 0.000 0.754 101 K N -0.093 120.336 120.400 0.048 0.000 2.770 101 K HA 0.629 4.949 4.320 -0.000 0.000 0.195 101 K C 1.175 177.850 176.600 0.125 0.000 1.515 101 K CA 0.321 56.674 56.287 0.110 0.000 1.199 101 K CB 0.211 32.788 32.500 0.129 0.000 1.681 101 K HN 1.224 nan 8.250 nan 0.000 0.586 102 A N 3.160 126.009 122.820 0.047 0.000 2.567 102 A HA 0.013 4.333 4.320 -0.000 0.000 0.263 102 A C 0.247 177.638 177.584 -0.323 0.000 1.030 102 A CA 0.068 52.045 52.037 -0.100 0.000 0.833 102 A CB -0.537 18.416 19.000 -0.079 0.000 0.924 102 A HN 0.314 nan 8.150 nan 0.000 0.518 103 L N 2.094 122.794 121.223 -0.871 0.000 2.483 103 L HA 0.307 4.647 4.340 -0.000 0.000 0.275 103 L C 0.543 177.141 176.870 -0.453 0.000 1.220 103 L CA 0.802 55.147 54.840 -0.825 0.000 0.833 103 L CB 0.551 41.722 42.059 -1.480 0.000 1.102 103 L HN 0.755 nan 8.230 nan 0.000 0.490 104 E N 4.846 124.873 120.200 -0.289 0.000 2.325 104 E HA 0.269 4.619 4.350 -0.000 0.000 0.248 104 E C -0.829 175.666 176.600 -0.175 0.000 0.912 104 E CA -0.763 55.514 56.400 -0.205 0.000 0.782 104 E CB 0.723 30.337 29.700 -0.143 0.000 1.264 104 E HN 0.615 nan 8.360 nan 0.000 0.417 105 M N 2.136 121.617 119.600 -0.198 0.000 2.113 105 M HA 0.209 4.689 4.480 -0.000 0.000 0.288 105 M C 0.364 176.553 176.300 -0.186 0.000 1.225 105 M CA 0.254 55.432 55.300 -0.203 0.000 1.148 105 M CB 0.181 32.620 32.600 -0.269 0.000 1.388 105 M HN 0.510 nan 8.290 nan 0.000 0.469 106 N N 1.709 120.281 118.700 -0.213 0.000 3.409 106 N HA 0.152 4.892 4.740 -0.000 0.000 0.169 106 N C -1.518 173.839 175.510 -0.256 0.000 1.443 106 N CA 0.024 52.972 53.050 -0.169 0.000 0.933 106 N CB 0.267 38.704 38.487 -0.084 0.000 1.669 106 N HN 0.710 nan 8.380 nan 0.000 0.640 107 I N -1.364 118.936 120.570 -0.450 0.000 3.064 107 I HA 0.507 4.677 4.170 -0.000 0.000 0.340 107 I C 1.036 176.748 176.117 -0.676 0.000 1.405 107 I CA -0.353 60.364 61.300 -0.971 0.000 0.912 107 I CB 0.378 37.658 38.000 -1.200 0.000 1.993 107 I HN 0.303 nan 8.210 nan 0.000 0.547 108 G N 0.976 109.668 108.800 -0.180 0.000 2.141 108 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.242 108 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.242 108 G C -0.322 174.670 174.900 0.154 0.000 0.982 108 G CA -0.219 44.916 45.100 0.058 0.000 0.662 108 G HN 0.460 nan 8.290 nan 0.000 0.527 109 Y N 0.865 121.088 120.300 -0.130 0.000 2.310 109 Y HA 0.568 5.118 4.550 -0.000 0.000 0.326 109 Y C 1.911 177.764 175.900 -0.078 0.000 1.151 109 Y CA -0.394 57.654 58.100 -0.087 0.000 1.195 109 Y CB 1.517 39.931 38.460 -0.077 0.000 1.210 109 Y HN 0.051 nan 8.280 nan 0.000 0.483 110 S N 0.992 116.693 115.700 0.002 0.000 2.400 110 S HA -0.196 4.274 4.470 -0.000 0.000 0.234 110 S C 0.351 174.853 174.600 -0.163 0.000 1.049 110 S CA 1.565 59.686 58.200 -0.132 0.000 1.039 110 S CB -0.393 62.672 63.200 -0.225 0.000 0.856 110 S HN 0.578 nan 8.310 nan 0.000 0.465 111 H N -0.654 118.457 119.070 0.068 0.000 2.864 111 H HA 0.487 5.043 4.556 -0.000 0.000 0.354 111 H C -2.622 172.716 175.328 0.016 0.000 1.208 111 H CA -1.927 54.141 56.048 0.032 0.000 1.191 111 H CB 0.880 30.655 29.762 0.021 0.000 1.889 111 H HN 0.041 nan 8.280 nan 0.000 0.574 112 P HA 0.176 nan 4.420 nan 0.000 0.292 112 P C -0.656 176.596 177.300 -0.080 0.000 1.283 112 P CA -0.545 62.540 63.100 -0.024 0.000 0.835 112 P CB 1.593 33.271 31.700 -0.038 0.000 1.017 113 V N 4.852 124.661 119.914 -0.174 0.000 2.408 113 V HA 0.209 4.329 4.120 -0.000 0.000 0.267 113 V C 0.804 176.797 176.094 -0.167 0.000 1.047 113 V CA -0.222 61.963 62.300 -0.192 0.000 0.937 113 V CB 0.182 31.818 31.823 -0.311 0.000 0.999 113 V HN 0.404 nan 8.190 nan 0.000 0.472 114 I N 6.611 127.102 120.570 -0.131 0.000 2.328 114 I HA 0.425 4.595 4.170 -0.000 0.000 0.287 114 I C -0.109 175.925 176.117 -0.139 0.000 1.012 114 I CA -0.159 61.059 61.300 -0.137 0.000 1.195 114 I CB 1.075 39.013 38.000 -0.103 0.000 1.350 114 I HN 0.482 nan 8.210 nan 0.000 0.464 115 I N 5.616 126.060 120.570 -0.210 0.000 2.664 115 I HA 0.395 4.565 4.170 -0.000 0.000 0.308 115 I C 0.065 176.078 176.117 -0.173 0.000 0.984 115 I CA -0.484 60.698 61.300 -0.198 0.000 1.213 115 I CB 1.436 39.246 38.000 -0.316 0.000 1.379 115 I HN 0.573 nan 8.210 nan 0.000 0.501 116 E N 5.962 126.173 120.200 0.017 0.000 2.281 116 E HA 0.367 4.717 4.350 -0.000 0.000 0.266 116 E C -2.583 174.199 176.600 0.305 0.000 0.893 116 E CA -1.965 54.511 56.400 0.126 0.000 0.798 116 E CB 1.855 31.589 29.700 0.057 0.000 1.245 116 E HN 0.290 nan 8.360 nan 0.000 0.410 117 P HA 0.118 nan 4.420 nan 0.000 0.268 117 P C -2.421 174.928 177.300 0.081 0.000 1.204 117 P CA -0.897 62.338 63.100 0.226 0.000 0.768 117 P CB 0.281 32.026 31.700 0.074 0.000 0.842 118 P HA 0.082 nan 4.420 nan 0.000 0.274 118 P C -0.250 177.046 177.300 -0.006 0.000 1.231 118 P CA -0.370 62.735 63.100 0.008 0.000 0.790 118 P CB 0.474 32.171 31.700 -0.006 0.000 0.951 119 A N 1.675 124.495 122.820 -0.000 0.000 2.544 119 A HA 0.335 4.655 4.320 -0.000 0.000 0.286 119 A C 1.308 178.884 177.584 -0.012 0.000 1.274 119 A CA 0.774 52.809 52.037 -0.003 0.000 0.943 119 A CB -2.089 16.911 19.000 -0.001 0.000 1.032 119 A HN 0.933 nan 8.150 nan 0.000 0.560 120 G N 0.416 109.205 108.800 -0.018 0.000 2.188 120 G HA2 0.176 4.136 3.960 -0.000 0.000 0.112 120 G HA3 0.176 4.136 3.960 -0.000 0.000 0.112 120 G C -0.376 174.499 174.900 -0.042 0.000 1.048 120 G CA -0.154 44.933 45.100 -0.022 0.000 0.720 120 G HN 1.487 nan 8.290 nan 0.000 0.487 121 V N 0.088 119.964 119.914 -0.064 0.000 3.048 121 V HA 0.893 5.013 4.120 -0.000 0.000 0.303 121 V C -0.019 175.988 176.094 -0.146 0.000 1.214 121 V CA -0.093 62.134 62.300 -0.122 0.000 0.984 121 V CB 2.327 34.043 31.823 -0.178 0.000 1.054 121 V HN 1.145 nan 8.190 nan 0.000 0.430 122 T N 0.141 114.584 114.554 -0.185 0.000 2.893 122 T HA 0.794 5.144 4.350 -0.000 0.000 0.293 122 T C -0.921 173.649 174.700 -0.217 0.000 1.027 122 T CA -0.428 61.592 62.100 -0.134 0.000 0.988 122 T CB 1.452 70.298 68.868 -0.036 0.000 1.043 122 T HN 0.189 nan 8.240 nan 0.000 0.461 123 F N 1.272 121.217 119.950 -0.010 0.000 2.380 123 F HA 0.782 5.309 4.527 -0.000 0.000 0.319 123 F C 0.895 176.688 175.800 -0.013 0.000 1.113 123 F CA -0.244 57.747 58.000 -0.015 0.000 1.056 123 F CB 1.418 40.407 39.000 -0.019 0.000 1.289 123 F HN 1.049 nan 8.300 nan 0.000 0.515 124 A N 0.484 123.429 122.820 0.208 0.000 2.589 124 A HA 0.770 5.090 4.320 -0.000 0.000 0.296 124 A C -2.000 175.638 177.584 0.089 0.000 1.062 124 A CA -0.660 51.440 52.037 0.105 0.000 0.686 124 A CB 1.476 20.508 19.000 0.054 0.000 1.282 124 A HN 0.488 nan 8.150 nan 0.000 0.404 125 V N 3.091 123.037 119.914 0.054 0.000 2.655 125 V HA 0.514 4.634 4.120 -0.000 0.000 0.301 125 V C -1.660 174.447 176.094 0.022 0.000 1.082 125 V CA -0.661 61.660 62.300 0.035 0.000 0.899 125 V CB 1.546 33.383 31.823 0.022 0.000 1.014 125 V HN 0.977 nan 8.190 nan 0.000 0.429 126 P HA 0.169 nan 4.420 nan 0.000 0.195 126 P C -0.073 177.234 177.300 0.012 0.000 1.172 126 P CA 0.264 63.373 63.100 0.014 0.000 0.850 126 P CB 0.500 32.208 31.700 0.012 0.000 0.699 127 E N 1.982 122.189 120.200 0.013 0.000 2.283 127 E HA 0.199 4.549 4.350 -0.000 0.000 0.278 127 E C -1.916 174.693 176.600 0.015 0.000 1.027 127 E CA -2.344 54.064 56.400 0.013 0.000 0.843 127 E CB 0.514 30.222 29.700 0.014 0.000 1.062 127 E HN 0.207 nan 8.360 nan 0.000 0.401 128 P HA -0.132 nan 4.420 nan 0.000 0.296 128 P C 0.057 177.372 177.300 0.025 0.000 1.447 128 P CA 0.804 63.912 63.100 0.013 0.000 0.750 128 P CB -0.332 31.374 31.700 0.010 0.000 1.451 129 T N -4.536 110.036 114.554 0.029 0.000 3.130 129 T HA 0.201 4.551 4.350 -0.000 0.000 0.288 129 T C 0.481 175.203 174.700 0.038 0.000 0.936 129 T CA -0.436 61.690 62.100 0.043 0.000 0.897 129 T CB 0.505 69.398 68.868 0.040 0.000 1.178 129 T HN 0.084 nan 8.240 nan 0.000 0.543 130 R N 1.029 121.544 120.500 0.026 0.000 2.575 130 R HA 0.722 5.062 4.340 -0.000 0.000 0.293 130 R C -1.556 174.756 176.300 0.018 0.000 0.983 130 R CA -0.745 55.367 56.100 0.019 0.000 0.887 130 R CB 1.304 31.613 30.300 0.014 0.000 1.184 130 R HN 0.218 nan 8.270 nan 0.000 0.445 131 I N 1.923 122.502 120.570 0.014 0.000 2.707 131 I HA 0.344 4.514 4.170 -0.000 0.000 0.309 131 I C -0.589 175.540 176.117 0.019 0.000 1.001 131 I CA -0.749 60.569 61.300 0.031 0.000 1.129 131 I CB 2.013 40.040 38.000 0.044 0.000 1.308 131 I HN 0.527 nan 8.210 nan 0.000 0.466 132 D N 3.664 124.098 120.400 0.057 0.000 2.602 132 D HA 0.283 4.923 4.640 -0.000 0.000 0.245 132 D C -1.432 174.874 176.300 0.010 0.000 1.325 132 D CA -0.212 53.800 54.000 0.020 0.000 0.952 132 D CB 2.221 43.032 40.800 0.018 0.000 1.317 132 D HN 0.082 nan 8.370 nan 0.000 0.577 133 V N 3.075 122.955 119.914 -0.057 0.000 2.277 133 V HA 0.306 4.426 4.120 -0.000 0.000 0.269 133 V C 0.510 176.536 176.094 -0.114 0.000 1.036 133 V CA -0.490 61.715 62.300 -0.157 0.000 0.821 133 V CB 0.900 32.620 31.823 -0.172 0.000 1.052 133 V HN 0.479 nan 8.190 nan 0.000 0.462 134 S N 3.547 119.181 115.700 -0.110 0.000 2.565 134 S HA 0.928 5.398 4.470 -0.000 0.000 0.290 134 S C 0.184 174.747 174.600 -0.062 0.000 1.150 134 S CA 0.343 58.512 58.200 -0.052 0.000 1.058 134 S CB 1.545 64.725 63.200 -0.032 0.000 1.032 134 S HN 1.053 nan 8.310 nan 0.000 0.510 135 G N 2.613 111.412 108.800 -0.000 0.000 2.561 135 G HA2 0.477 4.437 3.960 -0.000 0.000 0.310 135 G HA3 0.477 4.437 3.960 -0.000 0.000 0.310 135 G C -0.565 174.377 174.900 0.071 0.000 1.292 135 G CA -0.501 44.601 45.100 0.003 0.000 0.811 135 G HN 0.563 nan 8.290 nan 0.000 0.482 136 I N -0.069 120.536 120.570 0.058 0.000 4.056 136 I HA 0.244 4.414 4.170 -0.000 0.000 0.232 136 I C 0.980 177.175 176.117 0.131 0.000 1.031 136 I CA 0.253 61.610 61.300 0.094 0.000 1.571 136 I CB -0.397 37.630 38.000 0.045 0.000 1.470 136 I HN 0.469 nan 8.210 nan 0.000 0.463 137 D N 2.280 122.704 120.400 0.040 0.000 2.383 137 D HA -0.089 4.551 4.640 -0.000 0.000 0.275 137 D C 1.402 177.629 176.300 -0.122 0.000 1.344 137 D CA 0.378 54.370 54.000 -0.014 0.000 0.984 137 D CB 0.405 41.184 40.800 -0.035 0.000 1.104 137 D HN 0.228 nan 8.370 nan 0.000 0.524 138 K N 2.928 123.154 120.400 -0.289 0.000 2.066 138 K HA -0.388 3.932 4.320 -0.000 0.000 0.221 138 K C 1.559 177.923 176.600 -0.393 0.000 1.056 138 K CA 2.082 57.897 56.287 -0.787 0.000 0.950 138 K CB 0.022 31.964 32.500 -0.931 0.000 0.726 138 K HN 0.640 nan 8.250 nan 0.000 0.456 139 Q N 0.376 120.037 119.800 -0.232 0.000 1.858 139 Q HA -0.250 4.090 4.340 -0.000 0.000 0.240 139 Q C 2.293 178.227 176.000 -0.110 0.000 1.014 139 Q CA 2.210 57.929 55.803 -0.140 0.000 0.884 139 Q CB -0.565 28.116 28.738 -0.094 0.000 0.957 139 Q HN 0.351 nan 8.270 nan 0.000 0.419 140 L N 0.273 121.444 121.223 -0.087 0.000 2.064 140 L HA -0.371 3.969 4.340 -0.000 0.000 0.234 140 L C 2.544 179.368 176.870 -0.077 0.000 1.103 140 L CA 1.798 56.596 54.840 -0.069 0.000 0.824 140 L CB -1.071 40.949 42.059 -0.064 0.000 0.919 140 L HN 0.216 nan 8.230 nan 0.000 0.447 141 V N 0.009 119.866 119.914 -0.095 0.000 2.233 141 V HA -0.358 3.762 4.120 -0.000 0.000 0.252 141 V C 2.540 178.595 176.094 -0.064 0.000 1.063 141 V CA 2.394 64.639 62.300 -0.092 0.000 1.032 141 V CB -1.545 30.233 31.823 -0.075 0.000 0.645 141 V HN 0.690 nan 8.190 nan 0.000 0.446 142 G N -0.888 107.874 108.800 -0.064 0.000 2.459 142 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.217 142 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.217 142 G C 1.323 176.228 174.900 0.009 0.000 1.183 142 G CA 0.758 45.855 45.100 -0.004 0.000 0.776 142 G HN 0.632 nan 8.290 nan 0.000 0.552 143 Q N -0.229 119.559 119.800 -0.021 0.000 2.591 143 Q HA 0.127 4.467 4.340 -0.000 0.000 0.219 143 Q C 1.531 177.530 176.000 -0.003 0.000 0.981 143 Q CA 0.198 55.995 55.803 -0.011 0.000 0.945 143 Q CB 0.173 28.895 28.738 -0.027 0.000 0.985 143 Q HN 0.462 nan 8.270 nan 0.000 0.542 144 V N -1.587 118.324 119.914 -0.006 0.000 3.161 144 V HA 0.084 4.204 4.120 -0.000 0.000 0.228 144 V C 1.682 177.796 176.094 0.032 0.000 1.415 144 V CA 0.838 63.139 62.300 0.002 0.000 1.285 144 V CB 0.107 31.896 31.823 -0.057 0.000 1.100 144 V HN 0.237 nan 8.190 nan 0.000 0.478 145 A N 0.642 123.466 122.820 0.007 0.000 2.070 145 A HA -0.022 4.298 4.320 -0.000 0.000 0.220 145 A C 2.275 179.904 177.584 0.075 0.000 1.159 145 A CA 2.040 54.094 52.037 0.028 0.000 0.656 145 A CB -0.517 18.462 19.000 -0.036 0.000 0.800 145 A HN 0.627 nan 8.150 nan 0.000 0.453 146 A N 1.205 124.076 122.820 0.084 0.000 1.859 146 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 146 A C 1.854 179.491 177.584 0.088 0.000 1.198 146 A CA 1.850 53.949 52.037 0.103 0.000 0.629 146 A CB -0.795 18.250 19.000 0.076 0.000 0.830 146 A HN 0.581 nan 8.150 nan 0.000 0.446 147 N N 0.043 118.787 118.700 0.073 0.000 2.334 147 N HA -0.128 4.612 4.740 -0.000 0.000 0.187 147 N C 1.613 177.165 175.510 0.069 0.000 1.016 147 N CA 1.584 54.675 53.050 0.067 0.000 0.879 147 N CB -0.483 38.045 38.487 0.069 0.000 0.965 147 N HN 0.355 nan 8.380 nan 0.000 0.438 148 V N 0.769 120.737 119.914 0.090 0.000 2.379 148 V HA -0.056 4.064 4.120 -0.000 0.000 0.243 148 V C 1.915 178.046 176.094 0.062 0.000 1.035 148 V CA 0.831 63.175 62.300 0.074 0.000 1.035 148 V CB -0.358 31.534 31.823 0.115 0.000 0.673 148 V HN 0.194 nan 8.190 nan 0.000 0.457 149 R N 0.228 120.781 120.500 0.089 0.000 2.845 149 R HA -0.023 4.317 4.340 -0.000 0.000 0.220 149 R C 1.239 177.603 176.300 0.106 0.000 1.528 149 R CA 0.547 56.718 56.100 0.118 0.000 1.374 149 R CB -0.171 30.247 30.300 0.196 0.000 1.104 149 R HN 0.503 nan 8.270 nan 0.000 0.510 150 K N -2.297 118.149 120.400 0.077 0.000 2.631 150 K HA 0.070 4.390 4.320 -0.000 0.000 0.200 150 K C 1.382 178.017 176.600 0.059 0.000 1.481 150 K CA 0.012 56.342 56.287 0.072 0.000 1.087 150 K CB 0.437 32.974 32.500 0.062 0.000 1.502 150 K HN -0.073 nan 8.250 nan 0.000 0.560 151 V N 1.703 121.627 119.914 0.017 0.000 2.636 151 V HA -0.197 3.923 4.120 -0.000 0.000 0.258 151 V C 0.423 176.511 176.094 -0.010 0.000 1.092 151 V CA 1.544 63.815 62.300 -0.048 0.000 1.110 151 V CB -0.532 31.202 31.823 -0.148 0.000 0.685 151 V HN 0.230 nan 8.190 nan 0.000 0.481 152 R N -0.022 120.512 120.500 0.057 0.000 2.983 152 R HA 0.267 4.607 4.340 -0.000 0.000 0.290 152 R C -0.808 175.587 176.300 0.159 0.000 1.327 152 R CA -0.251 55.932 56.100 0.139 0.000 1.062 152 R CB 0.609 30.979 30.300 0.116 0.000 1.307 152 R HN 0.197 nan 8.270 nan 0.000 0.389 153 K N 4.345 124.837 120.400 0.154 0.000 2.237 153 K HA 0.356 4.676 4.320 -0.000 0.000 0.270 153 K C -2.218 174.479 176.600 0.161 0.000 1.015 153 K CA -1.715 54.657 56.287 0.141 0.000 0.949 153 K CB 0.668 33.236 32.500 0.113 0.000 0.976 153 K HN 0.331 nan 8.250 nan 0.000 0.472 154 P HA -0.042 nan 4.420 nan 0.000 0.269 154 P C -1.199 176.184 177.300 0.138 0.000 1.209 154 P CA -0.185 63.001 63.100 0.142 0.000 0.776 154 P CB 0.406 32.173 31.700 0.113 0.000 0.876 155 D N 0.575 121.069 120.400 0.156 0.000 2.283 155 D HA 0.351 4.991 4.640 -0.000 0.000 0.248 155 D C 0.378 176.788 176.300 0.184 0.000 1.072 155 D CA -0.886 53.225 54.000 0.185 0.000 0.929 155 D CB 0.533 41.458 40.800 0.209 0.000 1.182 155 D HN 0.226 nan 8.370 nan 0.000 0.433 156 A N 1.130 124.096 122.820 0.243 0.000 2.250 156 A HA 0.043 4.363 4.320 -0.000 0.000 0.208 156 A C -0.060 177.410 177.584 -0.190 0.000 1.254 156 A CA 0.369 52.429 52.037 0.039 0.000 0.858 156 A CB -0.905 18.074 19.000 -0.036 0.000 0.820 156 A HN 0.631 nan 8.150 nan 0.000 0.484 157 Y N -3.323 116.912 120.300 -0.108 0.000 2.515 157 Y HA 0.233 4.783 4.550 -0.000 0.000 0.267 157 Y C 1.076 176.589 175.900 -0.646 0.000 1.058 157 Y CA -0.355 57.559 58.100 -0.310 0.000 1.231 157 Y CB 0.641 38.939 38.460 -0.270 0.000 1.350 157 Y HN 0.518 nan 8.280 nan 0.000 0.554 158 H N -1.645 117.511 119.070 0.144 0.000 3.538 158 H HA 0.226 4.782 4.556 -0.000 0.000 0.264 158 H C 1.277 176.620 175.328 0.025 0.000 1.146 158 H CA 0.041 56.123 56.048 0.057 0.000 1.097 158 H CB 0.450 30.232 29.762 0.034 0.000 2.087 158 H HN 0.207 nan 8.280 nan 0.000 0.797 159 G N 3.023 111.893 108.800 0.117 0.000 2.359 159 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.278 159 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.278 159 G C 0.401 175.344 174.900 0.072 0.000 0.872 159 G CA 0.997 46.151 45.100 0.089 0.000 1.185 159 G HN 0.338 nan 8.290 nan 0.000 0.474 160 K N -0.304 120.141 120.400 0.074 0.000 2.525 160 K HA 0.656 4.976 4.320 -0.000 0.000 0.262 160 K C 1.457 178.155 176.600 0.163 0.000 1.049 160 K CA 0.056 56.329 56.287 -0.024 0.000 0.961 160 K CB 0.122 32.541 32.500 -0.136 0.000 1.258 160 K HN 1.238 nan 8.250 nan 0.000 0.501 161 G N -0.668 108.372 108.800 0.399 0.000 2.542 161 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.235 161 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.235 161 G C -0.655 174.420 174.900 0.291 0.000 1.286 161 G CA -0.479 44.909 45.100 0.480 0.000 0.904 161 G HN 0.391 nan 8.290 nan 0.000 0.577 162 V N 1.938 121.974 119.914 0.203 0.000 2.863 162 V HA 0.900 5.020 4.120 -0.000 0.000 0.307 162 V C 0.770 176.955 176.094 0.152 0.000 1.061 162 V CA 0.773 63.160 62.300 0.146 0.000 1.024 162 V CB 1.499 33.385 31.823 0.106 0.000 1.049 162 V HN 1.386 nan 8.190 nan 0.000 0.471 163 R N 1.355 121.939 120.500 0.141 0.000 2.764 163 R HA 0.441 4.781 4.340 -0.000 0.000 0.276 163 R C -1.948 174.479 176.300 0.213 0.000 1.021 163 R CA -0.844 55.386 56.100 0.215 0.000 0.870 163 R CB 0.707 31.107 30.300 0.167 0.000 1.293 163 R HN 0.260 nan 8.270 nan 0.000 0.469 164 F N 2.112 122.086 119.950 0.040 0.000 2.359 164 F HA 0.247 4.774 4.527 -0.000 0.000 0.355 164 F C 1.339 177.157 175.800 0.030 0.000 1.132 164 F CA -0.537 57.484 58.000 0.035 0.000 1.246 164 F CB 0.746 39.763 39.000 0.030 0.000 1.569 164 F HN 0.570 nan 8.300 nan 0.000 0.561 165 V N 1.569 121.556 119.914 0.121 0.000 2.378 165 V HA -0.432 3.688 4.120 -0.000 0.000 0.169 165 V C 1.974 178.124 176.094 0.093 0.000 0.985 165 V CA 2.204 64.555 62.300 0.083 0.000 1.533 165 V CB -1.651 30.205 31.823 0.056 0.000 1.063 165 V HN 0.792 nan 8.190 nan 0.000 0.467 166 G N 1.080 109.942 108.800 0.103 0.000 3.471 166 G HA2 0.316 4.276 3.960 -0.000 0.000 0.254 166 G HA3 0.316 4.276 3.960 -0.000 0.000 0.254 166 G C 0.004 174.958 174.900 0.089 0.000 1.199 166 G CA 0.299 45.446 45.100 0.079 0.000 1.683 166 G HN 0.730 nan 8.290 nan 0.000 0.625 167 E N 0.314 120.579 120.200 0.109 0.000 2.257 167 E HA 0.186 4.536 4.350 -0.000 0.000 0.278 167 E C 0.328 176.960 176.600 0.055 0.000 1.049 167 E CA -0.281 56.181 56.400 0.103 0.000 0.876 167 E CB 0.512 30.301 29.700 0.148 0.000 1.035 167 E HN 0.346 nan 8.360 nan 0.000 0.419 168 Q N 5.664 125.481 119.800 0.028 0.000 2.441 168 Q HA 0.250 4.590 4.340 -0.000 0.000 0.234 168 Q C -0.982 175.021 176.000 0.006 0.000 1.078 168 Q CA -0.370 55.440 55.803 0.012 0.000 0.907 168 Q CB 0.295 29.033 28.738 -0.000 0.000 1.269 168 Q HN 0.499 nan 8.270 nan 0.000 0.502 169 I N 3.210 123.787 120.570 0.011 0.000 2.448 169 I HA 0.436 4.606 4.170 -0.000 0.000 0.281 169 I C -0.165 175.946 176.117 -0.011 0.000 1.027 169 I CA -0.628 60.674 61.300 0.004 0.000 1.111 169 I CB 0.837 38.851 38.000 0.024 0.000 1.236 169 I HN 0.513 nan 8.210 nan 0.000 0.452 170 A N 6.769 129.571 122.820 -0.030 0.000 2.316 170 A HA 0.741 5.061 4.320 -0.000 0.000 0.284 170 A C -0.405 177.128 177.584 -0.084 0.000 1.115 170 A CA -0.439 51.569 52.037 -0.049 0.000 0.812 170 A CB 0.619 19.590 19.000 -0.050 0.000 1.064 170 A HN 0.534 nan 8.150 nan 0.000 0.489 171 L N 2.109 123.269 121.223 -0.106 0.000 2.281 171 L HA 0.285 4.625 4.340 -0.000 0.000 0.285 171 L C 1.723 178.450 176.870 -0.239 0.000 1.074 171 L CA 0.191 54.923 54.840 -0.181 0.000 0.817 171 L CB 0.712 42.672 42.059 -0.166 0.000 1.168 171 L HN 0.972 nan 8.230 nan 0.000 0.434 172 K N 4.007 124.180 120.400 -0.379 0.000 2.152 172 K HA -0.005 4.315 4.320 -0.000 0.000 0.206 172 K C 0.293 176.702 176.600 -0.318 0.000 1.048 172 K CA 1.017 57.076 56.287 -0.380 0.000 0.933 172 K CB 0.064 32.226 32.500 -0.565 0.000 0.721 172 K HN 0.841 nan 8.250 nan 0.000 0.447 173 A N -1.068 121.534 122.820 -0.365 0.000 2.434 173 A HA 0.012 4.332 4.320 -0.000 0.000 0.686 173 A C 0.218 177.756 177.584 -0.077 0.000 0.138 173 A CA 0.261 52.194 52.037 -0.173 0.000 0.027 173 A CB -1.554 17.383 19.000 -0.105 0.000 3.973 173 A HN 0.556 nan 8.150 nan 0.000 0.548 174 G N 2.163 111.006 108.800 0.073 0.000 2.945 174 G HA2 0.587 4.547 3.960 -0.000 0.000 0.156 174 G HA3 0.587 4.547 3.960 -0.000 0.000 0.156 174 G C 0.344 175.294 174.900 0.083 0.000 1.375 174 G CA -0.100 45.097 45.100 0.162 0.000 1.039 174 G HN 0.903 nan 8.290 nan 0.000 0.586 175 K N 0.000 120.449 120.400 0.081 0.000 2.780 175 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 175 K CA 0.000 56.318 56.287 0.051 0.000 0.838 175 K CB 0.000 32.526 32.500 0.044 0.000 1.064 175 K HN 0.000 nan 8.250 nan 0.000 0.543