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 1i7y_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTPITEAIA AADTQGRFLS NTELQAVDGR FKRAVASMEA ARALTNNAQS DATA SEQUENCE LIDGAAQAVY QKFPYTTTMQ GSQYASTPEG KAKCARDIGY YLRMITYCLV DATA SEQUENCE AGGTGPMDEY LIAGLSEINS TFDLSPSWYI EALKYIKANH XXGLTGQAAV DATA SEQUENCE XXXXXXXXXX EANAYIDYAI NALS 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 0.000 176.248 176.300 -0.087 0.000 1.140 1 M CA 0.000 55.236 55.300 -0.106 0.000 0.988 1 M CB 0.000 32.520 32.600 -0.134 0.000 1.302 2 K N 3.603 123.950 120.400 -0.089 0.000 2.336 2 K HA 0.358 4.678 4.320 0.000 0.000 0.290 2 K C -0.834 175.724 176.600 -0.070 0.000 1.067 2 K CA 0.483 56.729 56.287 -0.068 0.000 0.962 2 K CB 0.344 32.811 32.500 -0.056 0.000 1.008 2 K HN 0.680 nan 8.250 nan 0.000 0.467 3 T N 1.090 115.608 114.554 -0.061 0.000 2.883 3 T HA 0.355 4.705 4.350 0.000 0.000 0.296 3 T C -2.298 172.368 174.700 -0.057 0.000 1.117 3 T CA -1.899 60.167 62.100 -0.058 0.000 1.006 3 T CB 1.706 70.539 68.868 -0.058 0.000 1.191 3 T HN 0.173 nan 8.240 nan 0.000 0.508 4 P HA 0.077 nan 4.420 nan 0.000 0.219 4 P C 1.361 178.604 177.300 -0.096 0.000 1.146 4 P CA 0.780 63.835 63.100 -0.075 0.000 0.808 4 P CB -0.041 31.607 31.700 -0.086 0.000 0.779 5 I N -1.085 119.424 120.570 -0.102 0.000 2.333 5 I HA -0.147 4.023 4.170 0.000 0.000 0.246 5 I C 2.230 178.306 176.117 -0.068 0.000 1.106 5 I CA 1.867 63.104 61.300 -0.104 0.000 1.411 5 I CB -1.229 36.710 38.000 -0.102 0.000 1.082 5 I HN 0.066 nan 8.210 nan 0.000 0.420 6 T N -1.917 112.603 114.554 -0.057 0.000 2.915 6 T HA -0.145 4.205 4.350 0.000 0.000 0.269 6 T C 1.670 176.343 174.700 -0.044 0.000 1.071 6 T CA 1.079 63.150 62.100 -0.047 0.000 1.132 6 T CB -0.201 68.639 68.868 -0.046 0.000 0.878 6 T HN 0.143 nan 8.240 nan 0.000 0.479 7 E N 1.809 121.981 120.200 -0.047 0.000 2.106 7 E HA 0.162 4.512 4.350 0.000 0.000 0.192 7 E C 2.351 178.928 176.600 -0.039 0.000 0.984 7 E CA 1.160 57.536 56.400 -0.040 0.000 0.806 7 E CB -0.765 28.911 29.700 -0.040 0.000 0.750 7 E HN 0.618 nan 8.360 nan 0.000 0.458 8 A N 0.640 123.432 122.820 -0.048 0.000 1.902 8 A HA -0.147 4.173 4.320 0.000 0.000 0.217 8 A C 2.306 179.869 177.584 -0.035 0.000 1.181 8 A CA 1.644 53.654 52.037 -0.044 0.000 0.623 8 A CB -0.812 18.151 19.000 -0.060 0.000 0.818 8 A HN 0.482 nan 8.150 nan 0.000 0.443 9 I N -2.563 117.986 120.570 -0.036 0.000 2.500 9 I HA 0.113 4.283 4.170 0.000 0.000 0.252 9 I C 2.259 178.355 176.117 -0.034 0.000 1.142 9 I CA 1.401 62.682 61.300 -0.032 0.000 1.451 9 I CB -0.207 37.775 38.000 -0.030 0.000 1.093 9 I HN 0.162 nan 8.210 nan 0.000 0.430 10 A N 1.479 124.279 122.820 -0.034 0.000 1.902 10 A HA -0.033 4.287 4.320 0.000 0.000 0.217 10 A C 2.575 180.141 177.584 -0.029 0.000 1.181 10 A CA 1.855 53.873 52.037 -0.032 0.000 0.623 10 A CB -1.217 17.765 19.000 -0.030 0.000 0.818 10 A HN 0.620 nan 8.150 nan 0.000 0.443 11 A N -0.077 122.728 122.820 -0.026 0.000 1.877 11 A HA 0.124 4.444 4.320 0.000 0.000 0.216 11 A C 2.531 180.102 177.584 -0.021 0.000 1.186 11 A CA 2.279 54.304 52.037 -0.021 0.000 0.620 11 A CB -1.099 17.890 19.000 -0.019 0.000 0.822 11 A HN 1.097 nan 8.150 nan 0.000 0.443 12 A N -0.462 122.344 122.820 -0.022 0.000 1.933 12 A HA -0.184 4.136 4.320 0.000 0.000 0.218 12 A C 1.900 179.458 177.584 -0.043 0.000 1.175 12 A CA 2.112 54.136 52.037 -0.023 0.000 0.628 12 A CB -0.614 18.375 19.000 -0.017 0.000 0.814 12 A HN 0.495 nan 8.150 nan 0.000 0.444 13 D N -0.290 120.081 120.400 -0.049 0.000 2.117 13 D HA -0.136 4.504 4.640 0.000 0.000 0.197 13 D C 2.304 178.574 176.300 -0.049 0.000 0.987 13 D CA 2.258 56.222 54.000 -0.060 0.000 0.829 13 D CB -0.266 40.501 40.800 -0.054 0.000 0.961 13 D HN 0.508 nan 8.370 nan 0.000 0.460 14 T N -1.601 112.931 114.554 -0.036 0.000 2.788 14 T HA -0.169 4.181 4.350 0.000 0.000 0.268 14 T C 1.764 176.447 174.700 -0.027 0.000 1.044 14 T CA 1.025 63.108 62.100 -0.029 0.000 1.139 14 T CB -0.517 68.338 68.868 -0.022 0.000 0.867 14 T HN 0.234 nan 8.240 nan 0.000 0.454 15 Q N 1.138 120.922 119.800 -0.026 0.000 2.482 15 Q HA 0.305 4.645 4.340 0.000 0.000 0.209 15 Q C 1.480 177.463 176.000 -0.028 0.000 0.961 15 Q CA 0.126 55.917 55.803 -0.020 0.000 0.945 15 Q CB -0.267 28.465 28.738 -0.011 0.000 1.012 15 Q HN 0.751 nan 8.270 nan 0.000 0.515 16 G N 2.474 111.246 108.800 -0.046 0.000 2.341 16 G HA2 -0.334 3.626 3.960 0.000 0.000 0.292 16 G HA3 -0.334 3.626 3.960 0.000 0.000 0.292 16 G C -0.105 174.740 174.900 -0.091 0.000 1.021 16 G CA 0.833 45.891 45.100 -0.070 0.000 0.905 16 G HN 0.442 nan 8.290 nan 0.000 0.508 17 R N -1.969 118.479 120.500 -0.087 0.000 2.905 17 R HA 0.803 5.143 4.340 0.000 0.000 0.260 17 R C -0.331 175.903 176.300 -0.111 0.000 1.086 17 R CA -1.305 54.755 56.100 -0.068 0.000 0.978 17 R CB 0.932 31.253 30.300 0.036 0.000 1.215 17 R HN -0.008 nan 8.270 nan 0.000 0.480 18 F N 0.733 120.680 119.950 -0.005 0.000 2.444 18 F HA 0.242 4.769 4.527 0.000 0.000 0.331 18 F C 0.955 176.751 175.800 -0.007 0.000 1.167 18 F CA -0.430 57.567 58.000 -0.005 0.000 1.262 18 F CB 0.455 39.453 39.000 -0.003 0.000 1.196 18 F HN 0.145 nan 8.300 nan 0.000 0.583 19 L N 1.667 123.008 121.223 0.198 0.000 2.483 19 L HA 0.182 4.522 4.340 0.000 0.000 0.276 19 L C 0.457 177.386 176.870 0.099 0.000 1.213 19 L CA 0.019 54.921 54.840 0.103 0.000 0.843 19 L CB 0.439 42.544 42.059 0.077 0.000 1.107 19 L HN 0.801 nan 8.230 nan 0.000 0.487 20 S N 0.315 116.048 115.700 0.056 0.000 2.810 20 S HA 0.298 4.768 4.470 0.000 0.000 0.315 20 S C 0.453 175.067 174.600 0.023 0.000 1.138 20 S CA -0.771 57.453 58.200 0.040 0.000 0.889 20 S CB 1.293 64.514 63.200 0.035 0.000 1.236 20 S HN 0.550 nan 8.310 nan 0.000 0.548 21 N N 0.547 119.256 118.700 0.015 0.000 2.223 21 N HA -0.045 4.695 4.740 0.000 0.000 0.185 21 N C 1.514 177.027 175.510 0.005 0.000 1.016 21 N CA 1.964 55.020 53.050 0.009 0.000 0.863 21 N CB -0.658 37.834 38.487 0.007 0.000 0.983 21 N HN 0.688 nan 8.380 nan 0.000 0.429 22 T N 0.256 114.813 114.554 0.005 0.000 2.622 22 T HA -0.142 4.208 4.350 0.000 0.000 0.266 22 T C 1.504 176.199 174.700 -0.008 0.000 1.047 22 T CA 1.566 63.666 62.100 -0.001 0.000 1.159 22 T CB -0.404 68.465 68.868 0.001 0.000 0.863 22 T HN 0.283 nan 8.240 nan 0.000 0.422 23 E N 0.837 121.033 120.200 -0.007 0.000 2.072 23 E HA -0.001 4.349 4.350 0.000 0.000 0.191 23 E C 2.093 178.673 176.600 -0.032 0.000 0.985 23 E CA 0.436 56.824 56.400 -0.020 0.000 0.801 23 E CB -0.549 29.143 29.700 -0.013 0.000 0.750 23 E HN 0.181 nan 8.360 nan 0.000 0.452 24 L N 0.932 122.145 121.223 -0.017 0.000 2.042 24 L HA -0.217 4.123 4.340 0.000 0.000 0.210 24 L C 2.110 178.962 176.870 -0.029 0.000 1.076 24 L CA 1.760 56.589 54.840 -0.019 0.000 0.749 24 L CB -0.704 41.359 42.059 0.007 0.000 0.893 24 L HN 0.178 nan 8.230 nan 0.000 0.432 25 Q N -1.443 118.345 119.800 -0.019 0.000 2.226 25 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 25 Q C 2.280 178.258 176.000 -0.038 0.000 0.975 25 Q CA 1.330 57.123 55.803 -0.016 0.000 0.866 25 Q CB -0.263 28.470 28.738 -0.008 0.000 0.915 25 Q HN 0.585 nan 8.270 nan 0.000 0.440 26 A N 0.141 122.929 122.820 -0.055 0.000 1.929 26 A HA -0.092 4.228 4.320 0.000 0.000 0.216 26 A C 2.259 179.762 177.584 -0.134 0.000 1.176 26 A CA 1.004 52.997 52.037 -0.074 0.000 0.628 26 A CB -0.387 18.574 19.000 -0.066 0.000 0.816 26 A HN 0.202 nan 8.150 nan 0.000 0.444 27 V N 0.393 120.194 119.914 -0.188 0.000 2.453 27 V HA -0.209 3.911 4.120 0.000 0.000 0.247 27 V C 2.241 178.048 176.094 -0.479 0.000 1.048 27 V CA 2.320 64.384 62.300 -0.394 0.000 1.049 27 V CB -0.693 30.883 31.823 -0.412 0.000 0.672 27 V HN 0.713 nan 8.190 nan 0.000 0.457 28 D N 0.425 120.716 120.400 -0.181 0.000 2.219 28 D HA -0.075 4.565 4.640 0.000 0.000 0.205 28 D C 2.168 178.481 176.300 0.022 0.000 0.970 28 D CA 1.247 55.259 54.000 0.021 0.000 0.851 28 D CB -0.221 40.625 40.800 0.077 0.000 0.943 28 D HN 0.341 nan 8.370 nan 0.000 0.488 29 G N 0.493 109.269 108.800 -0.039 0.000 2.418 29 G HA2 -0.326 3.634 3.960 0.000 0.000 0.217 29 G HA3 -0.326 3.634 3.960 0.000 0.000 0.217 29 G C 1.740 176.634 174.900 -0.009 0.000 1.158 29 G CA 1.070 46.161 45.100 -0.016 0.000 0.771 29 G HN 0.400 nan 8.290 nan 0.000 0.545 30 R N -0.563 119.893 120.500 -0.073 0.000 2.090 30 R HA 0.181 4.521 4.340 0.000 0.000 0.228 30 R C 2.208 178.556 176.300 0.081 0.000 1.110 30 R CA 1.136 57.211 56.100 -0.042 0.000 0.973 30 R CB -0.922 29.301 30.300 -0.128 0.000 0.869 30 R HN 0.376 nan 8.270 nan 0.000 0.440 31 F N 1.348 121.302 119.950 0.007 0.000 2.126 31 F HA -0.126 4.401 4.527 0.000 0.000 0.299 31 F C 2.249 178.054 175.800 0.007 0.000 1.096 31 F CA 1.090 59.093 58.000 0.006 0.000 1.255 31 F CB -0.030 38.973 39.000 0.004 0.000 0.997 31 F HN 0.070 nan 8.300 nan 0.000 0.479 32 K N -0.292 120.232 120.400 0.207 0.000 2.217 32 K HA -0.154 4.166 4.320 0.000 0.000 0.202 32 K C 1.929 178.579 176.600 0.083 0.000 1.051 32 K CA 0.706 57.061 56.287 0.114 0.000 0.952 32 K CB -0.098 32.451 32.500 0.082 0.000 0.736 32 K HN -0.036 nan 8.250 nan 0.000 0.453 33 R N 0.950 121.499 120.500 0.082 0.000 2.240 33 R HA 0.090 4.430 4.340 0.000 0.000 0.203 33 R C 1.731 178.074 176.300 0.072 0.000 1.011 33 R CA 0.946 57.084 56.100 0.062 0.000 1.007 33 R CB -0.307 30.022 30.300 0.049 0.000 0.911 33 R HN 0.140 nan 8.270 nan 0.000 0.468 34 A N -0.002 122.876 122.820 0.097 0.000 1.986 34 A HA -0.146 4.174 4.320 0.000 0.000 0.220 34 A C 2.099 179.721 177.584 0.063 0.000 1.171 34 A CA 1.845 53.938 52.037 0.092 0.000 0.640 34 A CB -0.701 18.375 19.000 0.126 0.000 0.811 34 A HN 0.165 nan 8.150 nan 0.000 0.451 35 V N -0.277 119.668 119.914 0.052 0.000 2.287 35 V HA -0.299 3.821 4.120 0.000 0.000 0.248 35 V C 3.007 179.121 176.094 0.032 0.000 1.053 35 V CA 2.181 64.502 62.300 0.035 0.000 1.027 35 V CB -1.376 30.464 31.823 0.028 0.000 0.646 35 V HN 0.626 nan 8.190 nan 0.000 0.447 36 A N -0.488 122.353 122.820 0.035 0.000 1.968 36 A HA -0.141 4.179 4.320 0.000 0.000 0.217 36 A C 2.457 180.063 177.584 0.037 0.000 1.169 36 A CA 1.895 53.950 52.037 0.030 0.000 0.638 36 A CB -0.565 18.450 19.000 0.026 0.000 0.812 36 A HN 0.511 nan 8.150 nan 0.000 0.446 37 S N -0.079 115.653 115.700 0.053 0.000 2.356 37 S HA -0.141 4.329 4.470 0.000 0.000 0.223 37 S C 2.045 176.675 174.600 0.050 0.000 1.032 37 S CA 1.647 59.889 58.200 0.069 0.000 1.005 37 S CB -0.338 62.914 63.200 0.086 0.000 0.867 37 S HN 0.486 nan 8.310 nan 0.000 0.449 38 M N 1.351 120.977 119.600 0.043 0.000 2.159 38 M HA -0.085 4.395 4.480 0.000 0.000 0.263 38 M C 2.249 178.565 176.300 0.028 0.000 1.063 38 M CA 1.288 56.609 55.300 0.035 0.000 1.110 38 M CB -1.201 31.417 32.600 0.031 0.000 1.374 38 M HN 0.443 nan 8.290 nan 0.000 0.411 39 E N 0.213 120.427 120.200 0.024 0.000 2.077 39 E HA -0.151 4.199 4.350 0.000 0.000 0.193 39 E C 1.980 178.586 176.600 0.011 0.000 0.989 39 E CA 1.325 57.735 56.400 0.017 0.000 0.800 39 E CB 0.144 29.852 29.700 0.014 0.000 0.746 39 E HN 0.435 nan 8.360 nan 0.000 0.452 40 A N 1.401 124.226 122.820 0.009 0.000 1.858 40 A HA -0.096 4.224 4.320 0.000 0.000 0.216 40 A C 2.453 180.041 177.584 0.007 0.000 1.190 40 A CA 1.900 53.932 52.037 -0.009 0.000 0.617 40 A CB -0.962 18.035 19.000 -0.005 0.000 0.827 40 A HN 0.407 nan 8.150 nan 0.000 0.443 41 A N -0.374 122.460 122.820 0.023 0.000 1.892 41 A HA -0.242 4.078 4.320 0.000 0.000 0.218 41 A C 2.287 179.889 177.584 0.031 0.000 1.188 41 A CA 1.831 53.886 52.037 0.030 0.000 0.631 41 A CB -0.578 18.445 19.000 0.039 0.000 0.822 41 A HN 0.535 nan 8.150 nan 0.000 0.447 42 R N -0.926 119.591 120.500 0.029 0.000 2.080 42 R HA -0.144 4.196 4.340 0.000 0.000 0.236 42 R C 2.561 178.878 176.300 0.028 0.000 1.137 42 R CA 1.403 57.520 56.100 0.029 0.000 0.943 42 R CB -0.531 29.784 30.300 0.024 0.000 0.846 42 R HN 0.543 nan 8.270 nan 0.000 0.431 43 A N 1.128 123.962 122.820 0.024 0.000 1.902 43 A HA -0.139 4.181 4.320 0.000 0.000 0.217 43 A C 2.088 179.695 177.584 0.038 0.000 1.181 43 A CA 1.078 53.132 52.037 0.029 0.000 0.623 43 A CB -0.400 18.614 19.000 0.023 0.000 0.818 43 A HN 0.111 nan 8.150 nan 0.000 0.443 44 L N -0.119 121.125 121.223 0.034 0.000 2.046 44 L HA -0.122 4.218 4.340 0.000 0.000 0.208 44 L C 2.635 179.532 176.870 0.045 0.000 1.077 44 L CA 2.370 57.239 54.840 0.047 0.000 0.747 44 L CB -2.059 40.026 42.059 0.042 0.000 0.896 44 L HN 0.372 nan 8.230 nan 0.000 0.432 45 T N -0.618 113.958 114.554 0.037 0.000 2.821 45 T HA -0.132 4.218 4.350 0.000 0.000 0.267 45 T C 1.707 176.428 174.700 0.036 0.000 1.046 45 T CA 1.385 63.507 62.100 0.036 0.000 1.139 45 T CB -0.253 68.638 68.868 0.039 0.000 0.871 45 T HN 0.429 nan 8.240 nan 0.000 0.454 46 N N 1.038 119.760 118.700 0.036 0.000 2.331 46 N HA -0.011 4.729 4.740 0.000 0.000 0.180 46 N C 0.789 176.321 175.510 0.036 0.000 1.019 46 N CA 0.662 53.732 53.050 0.033 0.000 0.881 46 N CB 0.009 38.514 38.487 0.030 0.000 0.972 46 N HN 0.343 nan 8.380 nan 0.000 0.435 47 N N -0.222 118.504 118.700 0.043 0.000 2.275 47 N HA 0.252 4.992 4.740 0.000 0.000 0.236 47 N C 0.782 176.326 175.510 0.056 0.000 1.154 47 N CA -0.230 52.850 53.050 0.050 0.000 0.866 47 N CB 0.682 39.204 38.487 0.058 0.000 1.093 47 N HN 0.120 nan 8.380 nan 0.000 0.515 48 A N 0.720 123.569 122.820 0.048 0.000 1.849 48 A HA -0.248 4.072 4.320 0.000 0.000 0.217 48 A C 2.161 179.771 177.584 0.044 0.000 1.202 48 A CA 1.380 53.446 52.037 0.048 0.000 0.629 48 A CB -0.392 18.630 19.000 0.037 0.000 0.834 48 A HN 0.205 nan 8.150 nan 0.000 0.447 49 Q N 0.097 119.917 119.800 0.034 0.000 2.062 49 Q HA -0.201 4.139 4.340 0.000 0.000 0.209 49 Q C 2.653 178.669 176.000 0.026 0.000 0.996 49 Q CA 2.425 58.242 55.803 0.024 0.000 0.859 49 Q CB -0.741 28.009 28.738 0.019 0.000 0.920 49 Q HN 0.850 nan 8.270 nan 0.000 0.415 50 S N -0.184 115.540 115.700 0.039 0.000 2.383 50 S HA -0.076 4.394 4.470 0.000 0.000 0.227 50 S C 2.164 176.813 174.600 0.082 0.000 1.026 50 S CA 0.847 59.076 58.200 0.050 0.000 0.981 50 S CB -0.528 62.705 63.200 0.055 0.000 0.818 50 S HN 0.322 nan 8.310 nan 0.000 0.472 51 L N 0.640 121.927 121.223 0.106 0.000 2.056 51 L HA 0.019 4.359 4.340 0.000 0.000 0.207 51 L C 2.619 179.552 176.870 0.105 0.000 1.078 51 L CA 1.216 56.163 54.840 0.178 0.000 0.749 51 L CB -0.532 41.622 42.059 0.159 0.000 0.901 51 L HN 0.324 nan 8.230 nan 0.000 0.433 52 I N -0.258 120.338 120.570 0.043 0.000 2.202 52 I HA -0.287 3.883 4.170 0.000 0.000 0.242 52 I C 2.050 178.115 176.117 -0.086 0.000 1.091 52 I CA 1.230 62.523 61.300 -0.012 0.000 1.368 52 I CB -0.391 37.607 38.000 -0.003 0.000 1.058 52 I HN 0.252 nan 8.210 nan 0.000 0.410 53 D N 0.901 121.262 120.400 -0.064 0.000 2.178 53 D HA -0.115 4.525 4.640 0.000 0.000 0.201 53 D C 2.151 178.343 176.300 -0.181 0.000 0.980 53 D CA 1.463 55.407 54.000 -0.093 0.000 0.842 53 D CB -0.407 40.367 40.800 -0.043 0.000 0.948 53 D HN 0.407 nan 8.370 nan 0.000 0.472 54 G N 0.730 109.412 108.800 -0.197 0.000 2.394 54 G HA2 -0.112 3.848 3.960 0.000 0.000 0.214 54 G HA3 -0.112 3.848 3.960 0.000 0.000 0.214 54 G C 1.727 175.967 174.900 -1.100 0.000 1.176 54 G CA 0.997 45.824 45.100 -0.454 0.000 0.786 54 G HN 0.367 nan 8.290 nan 0.000 0.533 55 A N 1.222 123.504 122.820 -0.897 0.000 1.933 55 A HA 0.250 4.570 4.320 0.000 0.000 0.218 55 A C 2.796 180.041 177.584 -0.565 0.000 1.175 55 A CA 2.249 53.851 52.037 -0.724 0.000 0.628 55 A CB -0.760 18.117 19.000 -0.205 0.000 0.814 55 A HN 0.744 nan 8.150 nan 0.000 0.444 56 A N -1.187 121.332 122.820 -0.501 0.000 1.877 56 A HA -0.192 4.128 4.320 0.000 0.000 0.216 56 A C 2.126 179.165 177.584 -0.909 0.000 1.186 56 A CA 1.739 53.371 52.037 -0.675 0.000 0.620 56 A CB -0.508 18.215 19.000 -0.463 0.000 0.822 56 A HN 0.457 nan 8.150 nan 0.000 0.443 57 Q N -0.440 119.034 119.800 -0.543 0.000 2.084 57 Q HA -0.131 4.209 4.340 0.000 0.000 0.202 57 Q C 2.414 178.216 176.000 -0.330 0.000 0.978 57 Q CA 1.687 57.293 55.803 -0.329 0.000 0.844 57 Q CB -0.894 27.727 28.738 -0.194 0.000 0.898 57 Q HN 0.660 nan 8.270 nan 0.000 0.426 58 A N 0.218 122.784 122.820 -0.423 0.000 1.940 58 A HA -0.139 4.181 4.320 0.000 0.000 0.219 58 A C 2.429 179.876 177.584 -0.228 0.000 1.176 58 A CA 1.655 53.526 52.037 -0.275 0.000 0.631 58 A CB -0.602 18.235 19.000 -0.271 0.000 0.814 58 A HN 0.221 nan 8.150 nan 0.000 0.446 59 V N -1.271 118.440 119.914 -0.339 0.000 2.307 59 V HA -0.245 3.875 4.120 0.000 0.000 0.245 59 V C 2.389 178.392 176.094 -0.152 0.000 1.045 59 V CA 1.818 63.974 62.300 -0.241 0.000 1.024 59 V CB -1.182 30.381 31.823 -0.432 0.000 0.651 59 V HN 0.637 nan 8.190 nan 0.000 0.449 60 Y N 0.644 120.838 120.300 -0.177 0.000 2.274 60 Y HA -0.172 4.378 4.550 0.000 0.000 0.290 60 Y C 2.618 178.432 175.900 -0.143 0.000 1.145 60 Y CA 0.858 58.848 58.100 -0.183 0.000 1.203 60 Y CB -0.989 37.363 38.460 -0.179 0.000 0.984 60 Y HN 0.337 nan 8.280 nan 0.000 0.533 61 Q N -0.270 119.525 119.800 -0.010 0.000 2.083 61 Q HA -0.186 4.154 4.340 0.000 0.000 0.198 61 Q C 2.197 178.137 176.000 -0.099 0.000 0.969 61 Q CA 1.452 57.228 55.803 -0.046 0.000 0.838 61 Q CB -0.045 28.656 28.738 -0.061 0.000 0.900 61 Q HN 0.148 nan 8.270 nan 0.000 0.436 62 K N -0.039 120.247 120.400 -0.189 0.000 2.103 62 K HA -0.049 4.271 4.320 0.000 0.000 0.204 62 K C -0.106 176.176 176.600 -0.531 0.000 1.052 62 K CA 0.964 57.005 56.287 -0.411 0.000 0.945 62 K CB 0.273 32.411 32.500 -0.603 0.000 0.722 62 K HN 0.002 nan 8.250 nan 0.000 0.443 63 F N 1.376 121.328 119.950 0.003 0.000 2.532 63 F HA 0.329 4.856 4.527 0.000 0.000 0.313 63 F C -1.825 173.873 175.800 -0.170 0.000 1.301 63 F CA -2.462 55.535 58.000 -0.004 0.000 1.154 63 F CB 1.233 40.155 39.000 -0.129 0.000 1.335 63 F HN 0.010 nan 8.300 nan 0.000 0.542 64 P HA -0.301 nan 4.420 nan 0.000 0.218 64 P C 1.488 178.764 177.300 -0.040 0.000 1.147 64 P CA 1.840 64.945 63.100 0.008 0.000 0.827 64 P CB -0.297 31.424 31.700 0.035 0.000 0.778 65 Y N 0.487 120.788 120.300 0.001 0.000 2.483 65 Y HA -0.080 4.470 4.550 0.000 0.000 0.291 65 Y C 2.056 177.830 175.900 -0.209 0.000 1.143 65 Y CA 1.370 59.419 58.100 -0.085 0.000 1.289 65 Y CB -2.383 36.048 38.460 -0.048 0.000 0.983 65 Y HN -0.012 nan 8.280 nan 0.000 0.556 66 T N -2.913 111.162 114.554 -0.798 0.000 3.113 66 T HA -0.092 4.258 4.350 0.000 0.000 0.263 66 T C 1.454 175.904 174.700 -0.417 0.000 1.143 66 T CA 1.108 62.795 62.100 -0.690 0.000 1.090 66 T CB -0.819 67.533 68.868 -0.860 0.000 0.922 66 T HN 0.635 nan 8.240 nan 0.000 0.521 67 T N -1.218 113.122 114.554 -0.356 0.000 3.015 67 T HA 0.080 4.430 4.350 0.000 0.000 0.250 67 T C 2.008 176.582 174.700 -0.209 0.000 1.057 67 T CA 0.763 62.663 62.100 -0.333 0.000 1.066 67 T CB -0.102 68.545 68.868 -0.369 0.000 0.959 67 T HN 0.525 nan 8.240 nan 0.000 0.488 68 T N -0.840 113.614 114.554 -0.166 0.000 3.042 68 T HA 0.394 4.744 4.350 0.000 0.000 0.245 68 T C 0.839 175.483 174.700 -0.094 0.000 1.029 68 T CA -0.409 61.628 62.100 -0.104 0.000 1.120 68 T CB -0.487 68.341 68.868 -0.066 0.000 0.917 68 T HN 0.273 nan 8.240 nan 0.000 0.467 69 M N 2.287 121.790 119.600 -0.162 0.000 2.252 69 M HA 0.123 4.603 4.480 0.000 0.000 0.329 69 M C 0.085 176.371 176.300 -0.023 0.000 1.101 69 M CA 0.169 55.355 55.300 -0.189 0.000 1.117 69 M CB 0.625 32.894 32.600 -0.551 0.000 1.563 69 M HN 0.391 nan 8.290 nan 0.000 0.445 70 Q N 2.445 122.305 119.800 0.099 0.000 2.257 70 Q HA 0.633 4.974 4.340 0.000 0.000 0.255 70 Q C -0.784 175.420 176.000 0.340 0.000 0.920 70 Q CA -0.164 55.750 55.803 0.186 0.000 0.927 70 Q CB 1.309 30.109 28.738 0.103 0.000 1.229 70 Q HN 0.888 nan 8.270 nan 0.000 0.433 71 G N 0.864 109.838 108.800 0.289 0.000 2.352 71 G HA2 -0.014 3.946 3.960 0.000 0.000 0.303 71 G HA3 -0.014 3.946 3.960 0.000 0.000 0.303 71 G C -0.007 174.924 174.900 0.052 0.000 1.593 71 G CA -0.123 45.074 45.100 0.161 0.000 0.963 71 G HN 0.643 nan 8.290 nan 0.000 0.685 72 S N -0.150 115.548 115.700 -0.003 0.000 2.481 72 S HA -0.125 4.345 4.470 0.000 0.000 0.231 72 S C 1.889 176.458 174.600 -0.051 0.000 0.996 72 S CA 1.626 59.824 58.200 -0.005 0.000 0.942 72 S CB -0.018 63.197 63.200 0.025 0.000 0.768 72 S HN 0.957 nan 8.310 nan 0.000 0.520 73 Q N -0.084 119.603 119.800 -0.188 0.000 2.435 73 Q HA 0.052 4.392 4.340 0.000 0.000 0.207 73 Q C -0.407 175.480 176.000 -0.188 0.000 0.956 73 Q CA 0.364 56.061 55.803 -0.176 0.000 0.917 73 Q CB -0.490 28.115 28.738 -0.222 0.000 0.997 73 Q HN 0.639 nan 8.270 nan 0.000 0.497 74 Y N 0.321 120.661 120.300 0.067 0.000 2.519 74 Y HA 0.557 5.107 4.550 0.000 0.000 0.324 74 Y C 0.730 176.550 175.900 -0.132 0.000 1.214 74 Y CA -1.204 56.848 58.100 -0.080 0.000 1.260 74 Y CB 0.995 39.419 38.460 -0.059 0.000 1.311 74 Y HN 0.016 nan 8.280 nan 0.000 0.505 75 A N 0.096 122.882 122.820 -0.058 0.000 3.181 75 A HA 0.269 4.589 4.320 0.000 0.000 0.293 75 A C 0.596 178.052 177.584 -0.213 0.000 1.346 75 A CA 0.073 52.015 52.037 -0.158 0.000 1.018 75 A CB -1.254 17.600 19.000 -0.244 0.000 1.093 75 A HN 0.651 nan 8.150 nan 0.000 0.629 76 S N -1.360 114.283 115.700 -0.094 0.000 2.634 76 S HA 0.242 4.712 4.470 0.000 0.000 0.221 76 S C 0.504 175.059 174.600 -0.074 0.000 0.952 76 S CA 0.257 58.395 58.200 -0.102 0.000 0.930 76 S CB -0.137 63.041 63.200 -0.038 0.000 0.780 76 S HN 0.451 nan 8.310 nan 0.000 0.498 77 T N 1.785 116.296 114.554 -0.072 0.000 2.900 77 T HA 0.465 4.815 4.350 0.000 0.000 0.303 77 T C -2.356 172.305 174.700 -0.064 0.000 1.142 77 T CA -1.793 60.276 62.100 -0.052 0.000 1.007 77 T CB 1.892 70.748 68.868 -0.021 0.000 1.156 77 T HN -0.177 nan 8.240 nan 0.000 0.490 78 P HA -0.100 nan 4.420 nan 0.000 0.218 78 P C 0.736 178.012 177.300 -0.040 0.000 1.148 78 P CA 1.312 64.382 63.100 -0.050 0.000 0.822 78 P CB 0.390 32.067 31.700 -0.037 0.000 0.784 79 E N 0.204 120.385 120.200 -0.031 0.000 2.047 79 E HA -0.072 4.278 4.350 0.000 0.000 0.191 79 E C 2.458 179.041 176.600 -0.028 0.000 0.987 79 E CA 1.631 58.016 56.400 -0.025 0.000 0.799 79 E CB -1.478 28.212 29.700 -0.017 0.000 0.752 79 E HN 0.284 nan 8.360 nan 0.000 0.449 80 G N 0.761 109.542 108.800 -0.031 0.000 2.422 80 G HA2 -0.286 3.674 3.960 0.000 0.000 0.218 80 G HA3 -0.286 3.674 3.960 0.000 0.000 0.218 80 G C 1.435 176.314 174.900 -0.036 0.000 1.146 80 G CA 0.701 45.782 45.100 -0.031 0.000 0.769 80 G HN 0.154 nan 8.290 nan 0.000 0.547 81 K N 0.302 120.671 120.400 -0.052 0.000 2.155 81 K HA 0.123 4.443 4.320 0.000 0.000 0.203 81 K C 2.920 179.520 176.600 -0.000 0.000 1.052 81 K CA 0.768 57.041 56.287 -0.024 0.000 0.948 81 K CB -0.097 32.361 32.500 -0.070 0.000 0.728 81 K HN 0.274 nan 8.250 nan 0.000 0.448 82 A N 1.868 124.675 122.820 -0.023 0.000 1.873 82 A HA -0.147 4.173 4.320 0.000 0.000 0.215 82 A C 1.880 179.436 177.584 -0.047 0.000 1.186 82 A CA 1.279 53.297 52.037 -0.032 0.000 0.616 82 A CB -0.175 18.806 19.000 -0.033 0.000 0.823 82 A HN 0.067 nan 8.150 nan 0.000 0.442 83 K N -0.451 119.923 120.400 -0.042 0.000 2.063 83 K HA -0.179 4.141 4.320 0.000 0.000 0.208 83 K C 2.151 178.728 176.600 -0.038 0.000 1.048 83 K CA 1.361 57.617 56.287 -0.051 0.000 0.928 83 K CB -1.095 31.386 32.500 -0.032 0.000 0.713 83 K HN 0.578 nan 8.250 nan 0.000 0.442 84 C N 0.943 120.238 119.300 -0.009 0.000 2.432 84 C HA -0.054 4.406 4.460 0.000 0.000 0.277 84 C C 2.884 177.855 174.990 -0.033 0.000 1.249 84 C CA 1.190 60.208 59.018 0.000 0.000 1.725 84 C CB -0.911 26.848 27.740 0.032 0.000 2.028 84 C HN 0.543 nan 8.230 nan 0.000 0.477 85 A N 0.261 123.056 122.820 -0.042 0.000 1.930 85 A HA -0.158 4.162 4.320 0.000 0.000 0.217 85 A C 2.375 179.898 177.584 -0.103 0.000 1.175 85 A CA 1.652 53.649 52.037 -0.066 0.000 0.627 85 A CB -0.777 18.195 19.000 -0.047 0.000 0.815 85 A HN 0.735 nan 8.150 nan 0.000 0.443 86 R N -0.121 120.284 120.500 -0.159 0.000 2.080 86 R HA -0.200 4.140 4.340 0.000 0.000 0.236 86 R C 1.381 177.367 176.300 -0.523 0.000 1.137 86 R CA 2.107 57.997 56.100 -0.349 0.000 0.943 86 R CB -0.501 29.581 30.300 -0.364 0.000 0.846 86 R HN 0.412 nan 8.270 nan 0.000 0.431 87 D N 0.582 120.827 120.400 -0.258 0.000 2.149 87 D HA -0.160 4.480 4.640 0.000 0.000 0.198 87 D C 1.888 178.346 176.300 0.264 0.000 0.990 87 D CA 1.070 55.082 54.000 0.021 0.000 0.839 87 D CB -0.106 40.898 40.800 0.339 0.000 0.948 87 D HN 0.266 nan 8.370 nan 0.000 0.460 88 I N 0.557 121.221 120.570 0.156 0.000 2.252 88 I HA -0.095 4.075 4.170 0.000 0.000 0.245 88 I C 2.526 178.749 176.117 0.178 0.000 1.102 88 I CA 1.168 62.574 61.300 0.177 0.000 1.385 88 I CB -1.553 36.458 38.000 0.018 0.000 1.064 88 I HN 0.007 nan 8.210 nan 0.000 0.414 89 G N 0.135 108.971 108.800 0.059 0.000 2.432 89 G HA2 -0.263 3.697 3.960 0.000 0.000 0.219 89 G HA3 -0.263 3.697 3.960 0.000 0.000 0.219 89 G C 1.578 176.591 174.900 0.188 0.000 1.135 89 G CA 0.391 45.534 45.100 0.071 0.000 0.767 89 G HN 0.206 nan 8.290 nan 0.000 0.550 90 Y N -0.033 120.308 120.300 0.068 0.000 2.145 90 Y HA -0.062 4.488 4.550 0.000 0.000 0.286 90 Y C 2.617 178.492 175.900 -0.041 0.000 1.145 90 Y CA 0.242 58.333 58.100 -0.016 0.000 1.148 90 Y CB -1.219 37.222 38.460 -0.032 0.000 0.981 90 Y HN 0.267 nan 8.280 nan 0.000 0.507 91 Y N -0.845 119.570 120.300 0.192 0.000 2.097 91 Y HA -0.250 4.300 4.550 0.000 0.000 0.282 91 Y C 2.515 178.461 175.900 0.077 0.000 1.152 91 Y CA 1.478 59.656 58.100 0.130 0.000 1.136 91 Y CB -0.979 37.578 38.460 0.161 0.000 0.975 91 Y HN 0.067 nan 8.280 nan 0.000 0.498 92 L N 0.486 121.848 121.223 0.232 0.000 1.989 92 L HA -0.227 4.113 4.340 0.000 0.000 0.211 92 L C 2.532 179.403 176.870 0.002 0.000 1.071 92 L CA 1.889 56.803 54.840 0.123 0.000 0.749 92 L CB -0.724 41.399 42.059 0.106 0.000 0.890 92 L HN 0.119 nan 8.230 nan 0.000 0.431 93 R N -1.431 119.031 120.500 -0.064 0.000 2.091 93 R HA -0.198 4.142 4.340 0.000 0.000 0.238 93 R C 2.124 178.077 176.300 -0.577 0.000 1.136 93 R CA 1.882 57.801 56.100 -0.301 0.000 0.959 93 R CB -0.134 30.005 30.300 -0.268 0.000 0.856 93 R HN 0.324 nan 8.270 nan 0.000 0.437 94 M N 0.518 119.920 119.600 -0.329 0.000 2.175 94 M HA -0.112 4.368 4.480 0.000 0.000 0.264 94 M C 2.378 178.617 176.300 -0.103 0.000 1.063 94 M CA 1.288 56.455 55.300 -0.221 0.000 1.119 94 M CB -0.760 31.794 32.600 -0.077 0.000 1.377 94 M HN 0.365 nan 8.290 nan 0.000 0.415 95 I N -0.686 119.858 120.570 -0.044 0.000 2.493 95 I HA -0.181 3.989 4.170 0.000 0.000 0.254 95 I C 2.195 178.265 176.117 -0.077 0.000 1.160 95 I CA 1.785 63.073 61.300 -0.019 0.000 1.445 95 I CB -0.554 37.512 38.000 0.109 0.000 1.086 95 I HN 0.292 nan 8.210 nan 0.000 0.433 96 T N -1.500 113.012 114.554 -0.069 0.000 2.857 96 T HA -0.144 4.206 4.350 0.000 0.000 0.266 96 T C 1.881 176.623 174.700 0.070 0.000 1.048 96 T CA 0.956 63.046 62.100 -0.016 0.000 1.139 96 T CB -0.778 68.083 68.868 -0.011 0.000 0.874 96 T HN 0.397 nan 8.240 nan 0.000 0.455 97 Y N 1.313 121.577 120.300 -0.060 0.000 2.181 97 Y HA -0.003 4.547 4.550 0.000 0.000 0.288 97 Y C 3.151 178.956 175.900 -0.159 0.000 1.146 97 Y CA -0.732 57.330 58.100 -0.064 0.000 1.164 97 Y CB -1.400 37.057 38.460 -0.005 0.000 0.982 97 Y HN 0.353 nan 8.280 nan 0.000 0.515 98 C N -0.418 118.808 119.300 -0.123 0.000 2.435 98 C HA -0.125 4.335 4.460 0.000 0.000 0.279 98 C C 2.877 177.541 174.990 -0.544 0.000 1.321 98 C CA 0.510 59.240 59.018 -0.480 0.000 1.752 98 C CB -1.467 25.698 27.740 -0.959 0.000 1.959 98 C HN 0.451 nan 8.230 nan 0.000 0.500 99 L N 0.027 121.039 121.223 -0.352 0.000 2.072 99 L HA -0.083 4.257 4.340 0.000 0.000 0.205 99 L C 2.602 179.453 176.870 -0.031 0.000 1.079 99 L CA 1.081 55.847 54.840 -0.124 0.000 0.752 99 L CB -0.653 41.397 42.059 -0.014 0.000 0.906 99 L HN 0.154 nan 8.230 nan 0.000 0.436 100 V N 0.031 119.937 119.914 -0.012 0.000 2.358 100 V HA -0.237 3.883 4.120 0.000 0.000 0.246 100 V C 2.597 178.690 176.094 -0.001 0.000 1.047 100 V CA 1.835 64.144 62.300 0.015 0.000 1.035 100 V CB -0.656 31.190 31.823 0.038 0.000 0.658 100 V HN 0.470 nan 8.190 nan 0.000 0.452 101 A N -0.857 121.941 122.820 -0.035 0.000 2.072 101 A HA 0.337 4.657 4.320 0.000 0.000 0.216 101 A C 2.026 179.590 177.584 -0.034 0.000 1.156 101 A CA 1.213 53.223 52.037 -0.044 0.000 0.701 101 A CB -0.390 18.565 19.000 -0.075 0.000 0.816 101 A HN 1.257 nan 8.150 nan 0.000 0.458 102 G N -2.590 106.190 108.800 -0.033 0.000 2.136 102 G HA2 0.215 4.175 3.960 0.000 0.000 0.242 102 G HA3 0.215 4.175 3.960 0.000 0.000 0.242 102 G C 0.593 175.519 174.900 0.044 0.000 0.989 102 G CA 0.401 45.517 45.100 0.027 0.000 0.682 102 G HN 1.816 nan 8.290 nan 0.000 0.522 103 G N -2.358 106.425 108.800 -0.027 0.000 2.600 103 G HA2 0.703 4.663 3.960 0.000 0.000 0.293 103 G HA3 0.703 4.663 3.960 0.000 0.000 0.293 103 G C 0.664 175.500 174.900 -0.106 0.000 1.408 103 G CA 0.862 45.960 45.100 -0.002 0.000 0.782 103 G HN 1.179 nan 8.290 nan 0.000 0.482 104 T N -2.110 112.387 114.554 -0.096 0.000 3.085 104 T HA 0.159 4.509 4.350 0.000 0.000 0.263 104 T C 2.410 177.041 174.700 -0.115 0.000 1.127 104 T CA 1.652 63.640 62.100 -0.186 0.000 1.103 104 T CB -0.201 68.409 68.868 -0.430 0.000 0.921 104 T HN 1.227 nan 8.240 nan 0.000 0.510 105 G N 3.178 111.909 108.800 -0.114 0.000 2.732 105 G HA2 -0.261 3.699 3.960 0.000 0.000 0.222 105 G HA3 -0.261 3.699 3.960 0.000 0.000 0.222 105 G C -0.523 174.251 174.900 -0.210 0.000 1.203 105 G CA 1.311 46.330 45.100 -0.135 0.000 0.780 105 G HN 0.466 nan 8.290 nan 0.000 0.621 106 P HA -0.149 nan 4.420 nan 0.000 0.214 106 P C 2.134 179.325 177.300 -0.182 0.000 1.163 106 P CA 1.628 64.566 63.100 -0.269 0.000 0.889 106 P CB -0.184 31.534 31.700 0.029 0.000 0.790 107 M N -0.784 118.794 119.600 -0.036 0.000 2.117 107 M HA -0.175 4.305 4.480 0.000 0.000 0.262 107 M C 1.354 177.668 176.300 0.024 0.000 1.065 107 M CA 1.910 57.233 55.300 0.039 0.000 1.114 107 M CB -0.511 32.161 32.600 0.120 0.000 1.361 107 M HN -0.174 nan 8.290 nan 0.000 0.408 108 D N 0.350 120.762 120.400 0.020 0.000 2.104 108 D HA -0.190 4.450 4.640 0.000 0.000 0.194 108 D C 1.936 178.205 176.300 -0.051 0.000 0.994 108 D CA 1.501 55.515 54.000 0.024 0.000 0.830 108 D CB -0.421 40.397 40.800 0.029 0.000 0.959 108 D HN 0.489 nan 8.370 nan 0.000 0.452 109 E N 0.089 120.184 120.200 -0.175 0.000 2.046 109 E HA -0.127 4.223 4.350 0.000 0.000 0.190 109 E C 2.250 178.824 176.600 -0.043 0.000 0.982 109 E CA 0.793 57.078 56.400 -0.191 0.000 0.800 109 E CB -0.540 28.917 29.700 -0.405 0.000 0.756 109 E HN 0.456 nan 8.360 nan 0.000 0.449 110 Y N -0.080 120.203 120.300 -0.028 0.000 2.420 110 Y HA 0.171 4.721 4.550 0.000 0.000 0.292 110 Y C 2.220 178.061 175.900 -0.098 0.000 1.119 110 Y CA 0.187 58.251 58.100 -0.060 0.000 1.229 110 Y CB -0.216 38.214 38.460 -0.050 0.000 1.026 110 Y HN -0.018 nan 8.280 nan 0.000 0.554 111 L N -1.806 119.445 121.223 0.047 0.000 2.663 111 L HA 0.116 4.456 4.340 0.000 0.000 0.218 111 L C 1.768 178.608 176.870 -0.050 0.000 1.043 111 L CA 0.300 55.102 54.840 -0.063 0.000 0.876 111 L CB 0.053 42.000 42.059 -0.186 0.000 1.263 111 L HN -0.129 nan 8.230 nan 0.000 0.486 112 I N 1.340 121.903 120.570 -0.012 0.000 2.202 112 I HA -0.062 4.108 4.170 0.000 0.000 0.242 112 I C 1.485 177.601 176.117 -0.002 0.000 1.091 112 I CA 0.799 62.097 61.300 -0.003 0.000 1.368 112 I CB -1.565 36.446 38.000 0.019 0.000 1.058 112 I HN 0.195 nan 8.210 nan 0.000 0.410 113 A N 1.095 123.917 122.820 0.004 0.000 2.515 113 A HA 0.373 4.693 4.320 0.000 0.000 0.263 113 A C 1.494 179.084 177.584 0.009 0.000 1.096 113 A CA 0.825 52.866 52.037 0.006 0.000 0.769 113 A CB -0.632 18.372 19.000 0.007 0.000 1.040 113 A HN 0.814 nan 8.150 nan 0.000 0.505 114 G N 1.502 110.307 108.800 0.009 0.000 2.199 114 G HA2 -0.253 3.707 3.960 0.000 0.000 0.254 114 G HA3 -0.253 3.707 3.960 0.000 0.000 0.254 114 G C 0.849 175.760 174.900 0.019 0.000 0.982 114 G CA 0.719 45.829 45.100 0.016 0.000 0.632 114 G HN 1.434 nan 8.290 nan 0.000 0.529 115 L N 2.396 123.623 121.223 0.007 0.000 1.963 115 L HA -0.096 4.244 4.340 0.000 0.000 0.220 115 L C 3.053 179.930 176.870 0.012 0.000 1.076 115 L CA 3.734 58.576 54.840 0.003 0.000 0.772 115 L CB -1.108 40.947 42.059 -0.006 0.000 0.892 115 L HN 0.843 nan 8.230 nan 0.000 0.435 116 S N -1.254 114.449 115.700 0.005 0.000 2.387 116 S HA -0.247 4.223 4.470 0.000 0.000 0.230 116 S C 1.758 176.362 174.600 0.006 0.000 1.035 116 S CA 1.312 59.513 58.200 0.001 0.000 1.014 116 S CB -0.806 62.390 63.200 -0.006 0.000 0.836 116 S HN 0.568 nan 8.310 nan 0.000 0.466 117 E N 1.518 121.725 120.200 0.011 0.000 2.031 117 E HA -0.024 4.326 4.350 0.000 0.000 0.193 117 E C 2.135 178.754 176.600 0.031 0.000 0.994 117 E CA 1.104 57.510 56.400 0.009 0.000 0.800 117 E CB -0.480 29.228 29.700 0.013 0.000 0.752 117 E HN 0.434 nan 8.360 nan 0.000 0.447 118 I N 1.466 122.085 120.570 0.083 0.000 2.127 118 I HA -0.248 3.922 4.170 0.000 0.000 0.241 118 I C 1.618 177.860 176.117 0.207 0.000 1.075 118 I CA 1.317 62.735 61.300 0.197 0.000 1.334 118 I CB -1.345 36.766 38.000 0.184 0.000 1.040 118 I HN 0.140 nan 8.210 nan 0.000 0.405 119 N N 0.440 119.205 118.700 0.109 0.000 2.289 119 N HA -0.152 4.588 4.740 0.000 0.000 0.184 119 N C 2.065 177.601 175.510 0.043 0.000 1.016 119 N CA 1.461 54.562 53.050 0.084 0.000 0.872 119 N CB -0.283 38.220 38.487 0.025 0.000 0.973 119 N HN 0.345 nan 8.380 nan 0.000 0.433 120 S N -0.175 115.533 115.700 0.013 0.000 2.362 120 S HA -0.045 4.426 4.470 0.000 0.000 0.221 120 S C 1.891 176.454 174.600 -0.061 0.000 1.032 120 S CA 1.367 59.551 58.200 -0.027 0.000 0.973 120 S CB -0.439 62.740 63.200 -0.034 0.000 0.849 120 S HN 0.260 nan 8.310 nan 0.000 0.465 121 T N 1.050 115.539 114.554 -0.109 0.000 2.746 121 T HA 0.032 4.382 4.350 0.000 0.000 0.267 121 T C 0.697 175.151 174.700 -0.410 0.000 1.039 121 T CA 1.274 63.188 62.100 -0.311 0.000 1.142 121 T CB -0.371 68.196 68.868 -0.503 0.000 0.866 121 T HN 0.475 nan 8.240 nan 0.000 0.444 122 F N 0.894 120.845 119.950 0.002 0.000 2.639 122 F HA 0.316 4.843 4.527 0.000 0.000 0.300 122 F C 0.663 176.460 175.800 -0.005 0.000 1.109 122 F CA -0.906 57.098 58.000 0.007 0.000 1.335 122 F CB -0.374 38.646 39.000 0.032 0.000 1.014 122 F HN 0.005 nan 8.300 nan 0.000 0.537 123 D N 1.688 122.136 120.400 0.080 0.000 2.697 123 D HA -0.213 4.427 4.640 0.000 0.000 0.235 123 D C -0.658 175.643 176.300 0.001 0.000 1.167 123 D CA 0.477 54.485 54.000 0.014 0.000 0.656 123 D CB -0.824 39.974 40.800 -0.004 0.000 1.025 123 D HN 0.230 nan 8.370 nan 0.000 0.419 124 L N 0.354 121.589 121.223 0.020 0.000 2.295 124 L HA 0.416 4.756 4.340 0.000 0.000 0.285 124 L C 0.731 177.385 176.870 -0.361 0.000 1.035 124 L CA -0.807 54.027 54.840 -0.011 0.000 0.806 124 L CB 1.833 44.069 42.059 0.296 0.000 1.214 124 L HN 0.030 nan 8.230 nan 0.000 0.426 125 S N 3.092 118.093 115.700 -1.165 0.000 2.475 125 S HA 0.331 4.801 4.470 0.000 0.000 0.281 125 S C -1.666 172.638 174.600 -0.493 0.000 1.198 125 S CA -1.459 56.107 58.200 -1.056 0.000 1.063 125 S CB 1.377 63.492 63.200 -1.807 0.000 0.972 125 S HN 0.357 nan 8.310 nan 0.000 0.486 126 P HA -0.126 nan 4.420 nan 0.000 0.215 126 P C 1.555 178.893 177.300 0.063 0.000 1.153 126 P CA 1.305 64.434 63.100 0.048 0.000 0.853 126 P CB -0.058 31.641 31.700 -0.001 0.000 0.788 127 S N -2.255 113.402 115.700 -0.072 0.000 2.440 127 S HA -0.191 4.279 4.470 0.000 0.000 0.238 127 S C 1.652 176.337 174.600 0.141 0.000 1.010 127 S CA 0.783 59.007 58.200 0.041 0.000 0.972 127 S CB -1.494 61.727 63.200 0.034 0.000 0.774 127 S HN 0.148 nan 8.310 nan 0.000 0.501 128 W N 1.266 122.433 121.300 -0.221 0.000 2.381 128 W HA 0.111 4.771 4.660 0.000 0.000 0.301 128 W C 2.017 178.320 176.519 -0.361 0.000 1.205 128 W CA -0.015 57.127 57.345 -0.339 0.000 1.285 128 W CB -1.471 27.675 29.460 -0.523 0.000 1.133 128 W HN 0.396 nan 8.180 nan 0.000 0.521 129 Y N -0.431 119.936 120.300 0.112 0.000 2.337 129 Y HA -0.032 4.518 4.550 0.000 0.000 0.293 129 Y C 2.436 178.273 175.900 -0.106 0.000 1.123 129 Y CA 0.889 58.915 58.100 -0.124 0.000 1.201 129 Y CB -1.011 37.264 38.460 -0.308 0.000 1.011 129 Y HN -0.193 nan 8.280 nan 0.000 0.545 130 I N -0.162 120.484 120.570 0.127 0.000 2.361 130 I HA -0.231 3.939 4.170 0.000 0.000 0.251 130 I C 2.338 178.522 176.117 0.112 0.000 1.133 130 I CA 1.363 62.728 61.300 0.109 0.000 1.413 130 I CB -0.107 37.966 38.000 0.121 0.000 1.073 130 I HN 0.167 nan 8.210 nan 0.000 0.424 131 E N 1.470 121.760 120.200 0.149 0.000 2.072 131 E HA -0.155 4.195 4.350 0.000 0.000 0.191 131 E C 2.145 178.792 176.600 0.078 0.000 0.985 131 E CA 1.637 58.124 56.400 0.144 0.000 0.801 131 E CB -0.171 29.682 29.700 0.255 0.000 0.750 131 E HN 0.385 nan 8.360 nan 0.000 0.452 132 A N 0.340 123.168 122.820 0.013 0.000 1.933 132 A HA -0.102 4.218 4.320 0.000 0.000 0.218 132 A C 2.305 179.931 177.584 0.070 0.000 1.175 132 A CA 1.283 53.306 52.037 -0.022 0.000 0.628 132 A CB -0.643 18.285 19.000 -0.120 0.000 0.814 132 A HN 0.333 nan 8.150 nan 0.000 0.444 133 L N -0.988 120.270 121.223 0.057 0.000 2.156 133 L HA -0.135 4.205 4.340 0.000 0.000 0.208 133 L C 2.489 179.428 176.870 0.115 0.000 1.095 133 L CA 1.337 56.236 54.840 0.098 0.000 0.770 133 L CB -0.322 41.790 42.059 0.089 0.000 0.914 133 L HN 0.333 nan 8.230 nan 0.000 0.439 134 K N -0.894 119.567 120.400 0.103 0.000 2.148 134 K HA -0.212 4.108 4.320 0.000 0.000 0.204 134 K C 2.061 178.699 176.600 0.063 0.000 1.050 134 K CA 1.346 57.680 56.287 0.078 0.000 0.942 134 K CB -0.178 32.364 32.500 0.071 0.000 0.724 134 K HN 0.194 nan 8.250 nan 0.000 0.446 135 Y N 1.458 121.751 120.300 -0.012 0.000 2.200 135 Y HA -0.135 4.415 4.550 0.000 0.000 0.290 135 Y C 1.765 177.649 175.900 -0.025 0.000 1.137 135 Y CA 1.273 59.354 58.100 -0.031 0.000 1.163 135 Y CB -0.043 38.390 38.460 -0.046 0.000 0.988 135 Y HN -0.085 nan 8.280 nan 0.000 0.518 136 I N 0.359 121.025 120.570 0.160 0.000 2.394 136 I HA -0.275 3.895 4.170 0.000 0.000 0.251 136 I C 2.487 178.617 176.117 0.021 0.000 1.136 136 I CA 1.566 62.936 61.300 0.117 0.000 1.425 136 I CB -0.388 37.731 38.000 0.197 0.000 1.079 136 I HN 0.178 nan 8.210 nan 0.000 0.425 137 K N 1.467 121.881 120.400 0.023 0.000 2.057 137 K HA -0.137 4.183 4.320 0.000 0.000 0.206 137 K C 2.074 178.506 176.600 -0.280 0.000 1.050 137 K CA 1.504 57.796 56.287 0.008 0.000 0.935 137 K CB -0.062 32.469 32.500 0.051 0.000 0.715 137 K HN 0.280 nan 8.250 nan 0.000 0.439 138 A N 0.544 123.196 122.820 -0.281 0.000 2.123 138 A HA 0.021 4.341 4.320 0.000 0.000 0.214 138 A C 0.953 178.274 177.584 -0.439 0.000 1.152 138 A CA 0.737 52.576 52.037 -0.331 0.000 0.728 138 A CB 0.024 18.878 19.000 -0.242 0.000 0.814 138 A HN 0.361 nan 8.150 nan 0.000 0.464 139 N N -0.162 118.231 118.700 -0.512 0.000 2.197 139 N HA 0.095 4.835 4.740 0.000 0.000 0.228 139 N C -0.219 175.143 175.510 -0.246 0.000 1.212 139 N CA -0.032 52.765 53.050 -0.422 0.000 0.883 139 N CB 0.140 38.281 38.487 -0.577 0.000 1.107 139 N HN 0.771 nan 8.380 nan 0.000 0.519 144 L N 1.949 123.418 121.223 0.410 0.000 2.421 144 L HA 0.736 5.076 4.340 0.000 0.000 0.263 144 L C 0.980 177.938 176.870 0.146 0.000 1.122 144 L CA -0.250 54.685 54.840 0.158 0.000 0.804 144 L CB 1.619 43.630 42.059 -0.081 0.000 1.150 144 L HN 0.278 nan 8.230 nan 0.000 0.457 145 T N -1.715 112.881 114.554 0.069 0.000 2.864 145 T HA 0.761 5.111 4.350 0.000 0.000 0.289 145 T C 0.265 174.985 174.700 0.033 0.000 1.082 145 T CA -0.164 61.970 62.100 0.057 0.000 1.009 145 T CB 1.581 70.473 68.868 0.041 0.000 1.234 145 T HN 1.023 nan 8.240 nan 0.000 0.526 146 G N 0.876 109.693 108.800 0.029 0.000 2.574 146 G HA2 -0.264 3.696 3.960 0.000 0.000 0.282 146 G HA3 -0.264 3.696 3.960 0.000 0.000 0.282 146 G C 0.708 175.616 174.900 0.014 0.000 1.257 146 G CA 0.657 45.768 45.100 0.019 0.000 0.956 146 G HN 0.814 nan 8.290 nan 0.000 0.560 147 Q N -0.138 119.668 119.800 0.010 0.000 2.291 147 Q HA 0.100 4.440 4.340 0.000 0.000 0.205 147 Q C 3.033 179.034 176.000 0.000 0.000 0.970 147 Q CA 2.049 57.855 55.803 0.006 0.000 0.876 147 Q CB -0.653 28.090 28.738 0.009 0.000 0.935 147 Q HN 0.948 nan 8.270 nan 0.000 0.455 148 A N 0.703 123.521 122.820 -0.003 0.000 1.969 148 A HA -0.013 4.307 4.320 0.000 0.000 0.218 148 A C 2.246 179.794 177.584 -0.060 0.000 1.169 148 A CA 1.559 53.585 52.037 -0.018 0.000 0.635 148 A CB -0.363 18.627 19.000 -0.016 0.000 0.810 148 A HN 0.337 nan 8.150 nan 0.000 0.445 149 A N -0.452 122.340 122.820 -0.047 0.000 1.930 149 A HA 0.298 4.618 4.320 0.000 0.000 0.215 149 A C 1.386 178.954 177.584 -0.028 0.000 1.176 149 A CA 0.908 52.905 52.037 -0.066 0.000 0.632 149 A CB -0.769 18.274 19.000 0.073 0.000 0.819 149 A HN 0.282 nan 8.150 nan 0.000 0.445 162 A N 2.191 125.020 122.820 0.015 0.000 1.865 162 A HA -0.220 4.100 4.320 0.000 0.000 0.217 162 A C 1.766 179.392 177.584 0.070 0.000 1.191 162 A CA 2.175 54.227 52.037 0.025 0.000 0.623 162 A CB -0.714 18.157 19.000 -0.214 0.000 0.826 162 A HN 0.191 nan 8.150 nan 0.000 0.444 163 N N 0.462 119.184 118.700 0.037 0.000 2.223 163 N HA -0.100 4.640 4.740 0.000 0.000 0.185 163 N C 1.785 177.313 175.510 0.030 0.000 1.016 163 N CA 1.463 54.562 53.050 0.081 0.000 0.863 163 N CB -0.636 37.904 38.487 0.088 0.000 0.983 163 N HN 0.505 nan 8.380 nan 0.000 0.429 164 A N 0.242 123.012 122.820 -0.084 0.000 1.908 164 A HA -0.161 4.159 4.320 0.000 0.000 0.218 164 A C 1.694 179.146 177.584 -0.220 0.000 1.181 164 A CA 1.204 53.105 52.037 -0.227 0.000 0.627 164 A CB -0.790 17.929 19.000 -0.469 0.000 0.818 164 A HN 0.307 nan 8.150 nan 0.000 0.445 165 Y N -0.359 119.988 120.300 0.078 0.000 2.420 165 Y HA 0.014 4.564 4.550 0.000 0.000 0.292 165 Y C 2.222 178.238 175.900 0.195 0.000 1.119 165 Y CA 0.136 58.305 58.100 0.115 0.000 1.229 165 Y CB -0.158 38.336 38.460 0.058 0.000 1.026 165 Y HN 0.178 nan 8.280 nan 0.000 0.554 166 I N 0.029 120.765 120.570 0.276 0.000 2.163 166 I HA -0.250 3.920 4.170 0.000 0.000 0.240 166 I C 1.680 177.924 176.117 0.212 0.000 1.081 166 I CA 1.405 62.849 61.300 0.240 0.000 1.353 166 I CB -1.088 37.030 38.000 0.196 0.000 1.054 166 I HN 0.204 nan 8.210 nan 0.000 0.407 167 D N -0.016 120.485 120.400 0.169 0.000 2.178 167 D HA -0.233 4.407 4.640 0.000 0.000 0.201 167 D C 2.091 178.486 176.300 0.160 0.000 0.980 167 D CA 1.095 55.176 54.000 0.134 0.000 0.842 167 D CB -0.351 40.505 40.800 0.093 0.000 0.948 167 D HN 0.362 nan 8.370 nan 0.000 0.472 168 Y N 1.629 121.978 120.300 0.081 0.000 2.181 168 Y HA -0.171 4.379 4.550 0.000 0.000 0.288 168 Y C 2.271 178.244 175.900 0.122 0.000 1.146 168 Y CA 1.597 59.752 58.100 0.092 0.000 1.164 168 Y CB -0.266 38.269 38.460 0.124 0.000 0.982 168 Y HN -0.052 nan 8.280 nan 0.000 0.515 169 A N 0.578 123.539 122.820 0.236 0.000 1.873 169 A HA -0.130 4.190 4.320 0.000 0.000 0.215 169 A C 2.215 179.866 177.584 0.113 0.000 1.186 169 A CA 1.720 53.874 52.037 0.194 0.000 0.616 169 A CB -0.956 18.247 19.000 0.339 0.000 0.823 169 A HN 0.491 nan 8.150 nan 0.000 0.442 170 I N 0.640 121.277 120.570 0.113 0.000 2.151 170 I HA -0.290 3.880 4.170 0.000 0.000 0.243 170 I C 2.010 178.146 176.117 0.032 0.000 1.080 170 I CA 1.598 62.945 61.300 0.079 0.000 1.339 170 I CB -1.410 36.638 38.000 0.079 0.000 1.039 170 I HN 0.391 nan 8.210 nan 0.000 0.409 171 N N 1.098 119.792 118.700 -0.010 0.000 2.166 171 N HA -0.109 4.631 4.740 0.000 0.000 0.186 171 N C 1.909 177.369 175.510 -0.084 0.000 1.019 171 N CA 1.553 54.573 53.050 -0.051 0.000 0.856 171 N CB -0.071 38.369 38.487 -0.078 0.000 0.993 171 N HN 0.380 nan 8.380 nan 0.000 0.426 172 A N 0.924 123.663 122.820 -0.134 0.000 1.969 172 A HA -0.007 4.313 4.320 0.000 0.000 0.218 172 A C 2.144 179.710 177.584 -0.031 0.000 1.169 172 A CA 0.744 52.711 52.037 -0.118 0.000 0.635 172 A CB -0.432 18.480 19.000 -0.147 0.000 0.810 172 A HN 0.211 nan 8.150 nan 0.000 0.445 173 L N 0.209 121.438 121.223 0.011 0.000 2.599 173 L HA 0.064 4.404 4.340 0.000 0.000 0.230 173 L C 0.725 177.607 176.870 0.021 0.000 1.141 173 L CA 0.330 55.193 54.840 0.037 0.000 0.877 173 L CB -0.186 41.922 42.059 0.081 0.000 1.009 173 L HN 0.528 nan 8.230 nan 0.000 0.447 174 S N 0.000 115.704 115.700 0.006 0.000 2.498 174 S HA 0.000 4.470 4.470 0.000 0.000 0.327 174 S CA 0.000 58.203 58.200 0.006 0.000 1.107 174 S CB 0.000 63.211 63.200 0.017 0.000 0.593 174 S HN 0.000 nan 8.310 nan 0.000 0.517