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 3lhb_1_J DATA FIRST_RESID 1 DATA SEQUENCE PIVDTGSVAP LSAAEKTKIR SAWAPVYSTY ETSGVDILVK FFTSTPAAQE DATA SEQUENCE FFPKFKGLTT ADELKKSADV RWHAERIINA VDDAVASMDD TEKMSMKLRN DATA SEQUENCE LSGKHAKSFQ VDPEYFKVLA AVIADTVAAG DAGFEKLMSM ICILLRSAY 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.310 177.300 0.016 0.000 1.155 1 P CA 0.000 63.114 63.100 0.024 0.000 0.800 1 P CB 0.000 31.710 31.700 0.017 0.000 0.726 2 I N 1.158 121.739 120.570 0.019 0.000 2.331 2 I HA 0.433 4.603 4.170 0.000 0.000 0.292 2 I C 0.759 176.874 176.117 -0.003 0.000 0.998 2 I CA -0.928 60.375 61.300 0.005 0.000 1.267 2 I CB 1.626 39.635 38.000 0.015 0.000 1.386 2 I HN 0.243 nan 8.210 nan 0.000 0.476 3 V N 2.319 122.222 119.914 -0.017 0.000 2.881 3 V HA 0.611 4.731 4.120 0.000 0.000 0.316 3 V C -0.327 175.750 176.094 -0.029 0.000 1.070 3 V CA -0.589 61.698 62.300 -0.021 0.000 0.976 3 V CB 1.956 33.766 31.823 -0.022 0.000 1.038 3 V HN 0.828 nan 8.190 nan 0.000 0.446 4 D N -0.164 120.219 120.400 -0.028 0.000 2.599 4 D HA 0.251 4.891 4.640 0.000 0.000 0.249 4 D C 0.290 176.570 176.300 -0.033 0.000 1.313 4 D CA 0.494 54.475 54.000 -0.031 0.000 0.815 4 D CB 0.255 41.047 40.800 -0.014 0.000 1.077 4 D HN 0.943 nan 8.370 nan 0.000 0.492 5 T N -4.435 110.100 114.554 -0.032 0.000 2.843 5 T HA 0.664 5.014 4.350 0.000 0.000 0.302 5 T C 0.709 175.393 174.700 -0.027 0.000 1.232 5 T CA -0.285 61.798 62.100 -0.028 0.000 1.009 5 T CB 2.038 70.890 68.868 -0.026 0.000 1.254 5 T HN 0.570 nan 8.240 nan 0.000 0.504 6 G N 1.029 109.815 108.800 -0.024 0.000 2.514 6 G HA2 0.119 4.079 3.960 0.000 0.000 0.265 6 G HA3 0.119 4.079 3.960 0.000 0.000 0.265 6 G C -0.014 174.870 174.900 -0.028 0.000 1.150 6 G CA 0.358 45.444 45.100 -0.024 0.000 0.959 6 G HN 1.887 nan 8.290 nan 0.000 0.556 7 S N -1.518 114.165 115.700 -0.028 0.000 2.550 7 S HA 0.741 5.211 4.470 0.000 0.000 0.270 7 S C -0.660 173.921 174.600 -0.033 0.000 1.145 7 S CA 0.575 58.756 58.200 -0.032 0.000 0.852 7 S CB 1.544 64.726 63.200 -0.029 0.000 1.119 7 S HN 2.191 nan 8.310 nan 0.000 0.465 8 V N 1.174 121.065 119.914 -0.038 0.000 2.914 8 V HA 1.019 5.139 4.120 0.000 0.000 0.314 8 V C 0.342 176.414 176.094 -0.036 0.000 1.084 8 V CA -0.682 61.596 62.300 -0.037 0.000 0.963 8 V CB 0.942 32.738 31.823 -0.046 0.000 1.025 8 V HN 1.282 nan 8.190 nan 0.000 0.432 9 A N 3.773 126.575 122.820 -0.030 0.000 2.448 9 A HA 0.643 4.963 4.320 0.000 0.000 0.239 9 A C -2.080 175.484 177.584 -0.033 0.000 1.080 9 A CA -0.747 51.273 52.037 -0.027 0.000 0.779 9 A CB -0.891 18.097 19.000 -0.020 0.000 1.026 9 A HN 0.883 nan 8.150 nan 0.000 0.499 10 P HA 0.225 nan 4.420 nan 0.000 0.270 10 P C -0.736 176.544 177.300 -0.033 0.000 1.223 10 P CA -0.106 62.973 63.100 -0.035 0.000 0.785 10 P CB 0.317 32.000 31.700 -0.029 0.000 0.923 11 L N 1.081 122.281 121.223 -0.039 0.000 2.331 11 L HA 0.206 4.546 4.340 0.000 0.000 0.278 11 L C 0.976 177.833 176.870 -0.022 0.000 1.106 11 L CA -0.251 54.569 54.840 -0.033 0.000 0.824 11 L CB 0.490 42.522 42.059 -0.046 0.000 1.142 11 L HN 0.463 nan 8.230 nan 0.000 0.443 12 S N 2.070 117.763 115.700 -0.013 0.000 2.617 12 S HA 0.355 4.825 4.470 0.000 0.000 0.269 12 S C 1.159 175.757 174.600 -0.003 0.000 1.292 12 S CA -0.234 57.962 58.200 -0.007 0.000 1.010 12 S CB 1.712 64.911 63.200 -0.002 0.000 0.944 12 S HN 0.700 nan 8.310 nan 0.000 0.536 13 A N 2.330 125.149 122.820 -0.002 0.000 1.948 13 A HA 0.004 4.324 4.320 0.000 0.000 0.220 13 A C 2.386 179.976 177.584 0.009 0.000 1.177 13 A CA 2.121 54.159 52.037 0.002 0.000 0.636 13 A CB -1.699 17.302 19.000 0.002 0.000 0.815 13 A HN 1.393 nan 8.150 nan 0.000 0.449 14 A N -0.369 122.457 122.820 0.011 0.000 1.902 14 A HA -0.175 4.145 4.320 0.000 0.000 0.217 14 A C 1.922 179.521 177.584 0.024 0.000 1.181 14 A CA 1.658 53.706 52.037 0.017 0.000 0.623 14 A CB -0.542 18.467 19.000 0.015 0.000 0.818 14 A HN 0.650 nan 8.150 nan 0.000 0.443 15 E N -0.084 120.129 120.200 0.022 0.000 2.110 15 E HA -0.191 4.159 4.350 0.000 0.000 0.193 15 E C 2.052 178.675 176.600 0.039 0.000 0.988 15 E CA 1.369 57.788 56.400 0.032 0.000 0.804 15 E CB -0.153 29.559 29.700 0.020 0.000 0.745 15 E HN 0.598 nan 8.360 nan 0.000 0.458 16 K N 0.183 120.595 120.400 0.021 0.000 2.057 16 K HA -0.099 4.221 4.320 0.000 0.000 0.207 16 K C 2.303 178.927 176.600 0.040 0.000 1.049 16 K CA 1.634 57.932 56.287 0.018 0.000 0.931 16 K CB -0.204 32.296 32.500 -0.000 0.000 0.714 16 K HN 0.058 nan 8.250 nan 0.000 0.440 17 T N 1.546 116.123 114.554 0.038 0.000 2.708 17 T HA -0.134 4.216 4.350 0.000 0.000 0.266 17 T C 1.806 176.543 174.700 0.062 0.000 1.037 17 T CA 1.042 63.169 62.100 0.045 0.000 1.146 17 T CB -0.039 68.850 68.868 0.035 0.000 0.865 17 T HN 0.078 nan 8.240 nan 0.000 0.435 18 K N 1.096 121.534 120.400 0.063 0.000 2.063 18 K HA 0.009 4.329 4.320 0.000 0.000 0.208 18 K C 2.228 178.894 176.600 0.109 0.000 1.048 18 K CA 1.215 57.546 56.287 0.073 0.000 0.928 18 K CB -0.658 31.883 32.500 0.068 0.000 0.713 18 K HN 0.394 nan 8.250 nan 0.000 0.442 19 I N 0.550 121.205 120.570 0.143 0.000 2.142 19 I HA -0.304 3.866 4.170 0.000 0.000 0.240 19 I C 2.513 178.770 176.117 0.233 0.000 1.078 19 I CA 1.229 62.670 61.300 0.235 0.000 1.343 19 I CB -0.236 37.896 38.000 0.220 0.000 1.046 19 I HN 0.149 nan 8.210 nan 0.000 0.405 20 R N 0.419 121.017 120.500 0.163 0.000 2.103 20 R HA -0.152 4.188 4.340 0.000 0.000 0.242 20 R C 2.487 178.902 176.300 0.191 0.000 1.142 20 R CA 1.880 58.088 56.100 0.180 0.000 0.960 20 R CB -0.554 29.813 30.300 0.112 0.000 0.858 20 R HN 0.320 nan 8.270 nan 0.000 0.439 21 S N 0.826 116.605 115.700 0.132 0.000 2.356 21 S HA -0.137 4.333 4.470 0.000 0.000 0.223 21 S C 2.128 176.784 174.600 0.094 0.000 1.032 21 S CA 1.300 59.559 58.200 0.097 0.000 1.005 21 S CB -0.201 63.039 63.200 0.066 0.000 0.867 21 S HN 0.498 nan 8.310 nan 0.000 0.449 22 A N 0.806 123.686 122.820 0.099 0.000 1.968 22 A HA -0.068 4.252 4.320 0.000 0.000 0.217 22 A C 1.841 179.480 177.584 0.092 0.000 1.169 22 A CA 0.842 52.908 52.037 0.047 0.000 0.638 22 A CB -0.782 18.204 19.000 -0.023 0.000 0.812 22 A HN 0.777 nan 8.150 nan 0.000 0.446 23 W N 0.746 122.049 121.300 0.005 0.000 2.407 23 W HA -0.116 4.544 4.660 0.000 0.000 0.305 23 W C 2.316 178.899 176.519 0.106 0.000 1.196 23 W CA 1.526 58.910 57.345 0.064 0.000 1.311 23 W CB -0.315 29.226 29.460 0.135 0.000 1.135 23 W HN 0.435 nan 8.180 nan 0.000 0.514 24 A N 1.746 124.634 122.820 0.113 0.000 1.894 24 A HA -0.290 4.030 4.320 0.000 0.000 0.220 24 A C -0.225 177.323 177.584 -0.061 0.000 1.237 24 A CA 2.860 54.923 52.037 0.042 0.000 0.660 24 A CB -2.314 16.743 19.000 0.095 0.000 0.835 24 A HN 0.270 nan 8.150 nan 0.000 0.461 25 P HA -0.103 nan 4.420 nan 0.000 0.215 25 P C 1.638 178.846 177.300 -0.154 0.000 1.153 25 P CA 1.529 64.577 63.100 -0.085 0.000 0.853 25 P CB -0.161 31.501 31.700 -0.063 0.000 0.788 26 V N -1.447 118.321 119.914 -0.244 0.000 2.295 26 V HA -0.259 3.861 4.120 0.000 0.000 0.246 26 V C 2.318 178.184 176.094 -0.380 0.000 1.049 26 V CA 1.727 63.833 62.300 -0.324 0.000 1.024 26 V CB -1.389 30.179 31.823 -0.425 0.000 0.648 26 V HN 0.045 nan 8.190 nan 0.000 0.447 27 Y N 1.315 121.195 120.300 -0.699 0.000 2.293 27 Y HA -0.181 4.369 4.550 0.000 0.000 0.291 27 Y C 2.712 178.573 175.900 -0.066 0.000 1.137 27 Y CA 1.263 59.096 58.100 -0.445 0.000 1.202 27 Y CB -0.356 37.789 38.460 -0.525 0.000 0.990 27 Y HN 0.212 nan 8.280 nan 0.000 0.537 28 S N -0.785 114.810 115.700 -0.176 0.000 2.392 28 S HA -0.193 4.277 4.470 0.000 0.000 0.232 28 S C 1.295 175.760 174.600 -0.225 0.000 1.041 28 S CA 1.829 59.935 58.200 -0.156 0.000 1.026 28 S CB -0.733 62.416 63.200 -0.087 0.000 0.845 28 S HN 0.664 nan 8.310 nan 0.000 0.465 29 T N -0.764 113.651 114.554 -0.231 0.000 3.393 29 T HA 0.336 4.686 4.350 0.000 0.000 0.255 29 T C 0.900 175.438 174.700 -0.269 0.000 1.008 29 T CA -0.672 61.271 62.100 -0.262 0.000 1.053 29 T CB -0.541 68.222 68.868 -0.175 0.000 1.120 29 T HN 0.464 nan 8.240 nan 0.000 0.538 30 Y N 2.138 122.257 120.300 -0.303 0.000 2.193 30 Y HA -0.206 4.344 4.550 0.000 0.000 0.285 30 Y C 2.071 177.923 175.900 -0.080 0.000 1.166 30 Y CA 1.598 59.572 58.100 -0.210 0.000 1.181 30 Y CB -0.634 37.655 38.460 -0.285 0.000 0.976 30 Y HN 0.399 nan 8.280 nan 0.000 0.520 31 E N -0.001 119.910 120.200 -0.483 0.000 2.268 31 E HA -0.113 4.237 4.350 0.000 0.000 0.195 31 E C 1.491 178.037 176.600 -0.089 0.000 0.995 31 E CA 1.573 57.852 56.400 -0.202 0.000 0.836 31 E CB -0.862 28.666 29.700 -0.287 0.000 0.763 31 E HN 0.619 nan 8.360 nan 0.000 0.491 32 T N 1.067 115.549 114.554 -0.119 0.000 2.866 32 T HA -0.008 4.342 4.350 0.000 0.000 0.250 32 T C 2.193 176.875 174.700 -0.031 0.000 1.033 32 T CA 1.058 63.116 62.100 -0.071 0.000 1.145 32 T CB -0.142 68.673 68.868 -0.088 0.000 0.866 32 T HN 0.152 nan 8.240 nan 0.000 0.434 33 S N 1.590 117.270 115.700 -0.034 0.000 2.353 33 S HA -0.098 4.372 4.470 0.000 0.000 0.222 33 S C 2.452 177.082 174.600 0.051 0.000 1.035 33 S CA 1.369 59.566 58.200 -0.004 0.000 1.025 33 S CB -1.103 62.076 63.200 -0.035 0.000 0.902 33 S HN 0.620 nan 8.310 nan 0.000 0.440 34 G N 1.483 110.338 108.800 0.092 0.000 2.440 34 G HA2 -0.188 3.772 3.960 0.000 0.000 0.218 34 G HA3 -0.188 3.772 3.960 0.000 0.000 0.218 34 G C 1.468 176.427 174.900 0.100 0.000 1.154 34 G CA 1.157 46.339 45.100 0.136 0.000 0.767 34 G HN 0.431 nan 8.290 nan 0.000 0.552 35 V N 1.276 121.230 119.914 0.067 0.000 2.295 35 V HA -0.153 3.967 4.120 0.000 0.000 0.246 35 V C 2.592 178.705 176.094 0.031 0.000 1.049 35 V CA 2.139 64.461 62.300 0.036 0.000 1.024 35 V CB -0.425 31.403 31.823 0.008 0.000 0.648 35 V HN 0.272 nan 8.190 nan 0.000 0.447 36 D N 0.107 120.526 120.400 0.031 0.000 2.104 36 D HA -0.142 4.498 4.640 0.000 0.000 0.194 36 D C 2.092 178.433 176.300 0.069 0.000 0.994 36 D CA 1.459 55.481 54.000 0.036 0.000 0.830 36 D CB -0.203 40.612 40.800 0.024 0.000 0.959 36 D HN 0.400 nan 8.370 nan 0.000 0.452 37 I N 0.329 120.952 120.570 0.089 0.000 2.179 37 I HA -0.249 3.921 4.170 0.000 0.000 0.242 37 I C 2.393 178.608 176.117 0.163 0.000 1.088 37 I CA 0.580 61.955 61.300 0.126 0.000 1.357 37 I CB -0.148 37.933 38.000 0.136 0.000 1.051 37 I HN 0.013 nan 8.210 nan 0.000 0.409 38 L N 0.361 121.667 121.223 0.138 0.000 2.056 38 L HA -0.121 4.219 4.340 0.000 0.000 0.207 38 L C 2.354 179.338 176.870 0.190 0.000 1.078 38 L CA 1.667 56.608 54.840 0.169 0.000 0.749 38 L CB -0.402 41.710 42.059 0.088 0.000 0.901 38 L HN -0.040 nan 8.230 nan 0.000 0.433 39 V N -0.131 119.840 119.914 0.095 0.000 2.295 39 V HA -0.317 3.804 4.120 0.000 0.000 0.246 39 V C 2.643 178.816 176.094 0.132 0.000 1.049 39 V CA 2.116 64.458 62.300 0.071 0.000 1.024 39 V CB -0.675 31.151 31.823 0.005 0.000 0.648 39 V HN 0.507 nan 8.190 nan 0.000 0.447 40 K N -0.516 119.960 120.400 0.127 0.000 2.032 40 K HA -0.254 4.067 4.320 0.000 0.000 0.209 40 K C 2.145 178.834 176.600 0.149 0.000 1.048 40 K CA 2.206 58.564 56.287 0.119 0.000 0.927 40 K CB -0.342 32.228 32.500 0.117 0.000 0.712 40 K HN 0.413 nan 8.250 nan 0.000 0.441 41 F N 0.693 120.694 119.950 0.085 0.000 2.075 41 F HA -0.209 4.318 4.527 0.000 0.000 0.297 41 F C 1.920 177.767 175.800 0.079 0.000 1.113 41 F CA 1.542 59.596 58.000 0.090 0.000 1.218 41 F CB -0.752 38.319 39.000 0.117 0.000 0.984 41 F HN 0.071 nan 8.300 nan 0.000 0.472 42 F N 1.638 121.441 119.950 -0.244 0.000 2.065 42 F HA -0.254 4.273 4.527 0.000 0.000 0.298 42 F C 2.822 178.434 175.800 -0.312 0.000 1.112 42 F CA 2.860 60.621 58.000 -0.399 0.000 1.212 42 F CB -1.005 37.860 39.000 -0.225 0.000 0.975 42 F HN 0.185 nan 8.300 nan 0.000 0.476 43 T N -2.464 112.069 114.554 -0.035 0.000 2.821 43 T HA -0.148 4.202 4.350 0.000 0.000 0.267 43 T C 1.943 176.539 174.700 -0.173 0.000 1.046 43 T CA 1.218 63.263 62.100 -0.092 0.000 1.139 43 T CB -1.068 67.812 68.868 0.021 0.000 0.871 43 T HN 0.359 nan 8.240 nan 0.000 0.454 44 S N 0.387 115.990 115.700 -0.162 0.000 2.593 44 S HA 0.181 4.651 4.470 0.000 0.000 0.217 44 S C 0.458 174.934 174.600 -0.207 0.000 0.966 44 S CA -0.399 57.719 58.200 -0.137 0.000 0.914 44 S CB -0.296 62.873 63.200 -0.052 0.000 0.776 44 S HN 0.469 nan 8.310 nan 0.000 0.523 45 T N 3.049 117.373 114.554 -0.384 0.000 3.305 45 T HA 0.362 4.712 4.350 0.000 0.000 0.348 45 T C -2.464 171.960 174.700 -0.460 0.000 1.394 45 T CA -0.975 60.885 62.100 -0.401 0.000 1.549 45 T CB 1.475 70.003 68.868 -0.567 0.000 0.962 45 T HN -0.043 nan 8.240 nan 0.000 0.609 46 P HA -0.158 nan 4.420 nan 0.000 0.216 46 P C 1.726 178.875 177.300 -0.251 0.000 1.153 46 P CA 1.002 63.916 63.100 -0.310 0.000 0.858 46 P CB 0.170 31.758 31.700 -0.186 0.000 0.789 47 A N -0.157 122.569 122.820 -0.156 0.000 1.940 47 A HA -0.170 4.150 4.320 0.000 0.000 0.219 47 A C 2.272 179.777 177.584 -0.132 0.000 1.176 47 A CA 2.191 54.194 52.037 -0.055 0.000 0.631 47 A CB -1.544 17.532 19.000 0.127 0.000 0.814 47 A HN 0.236 nan 8.150 nan 0.000 0.446 48 A N -1.056 121.536 122.820 -0.380 0.000 2.067 48 A HA -0.038 4.282 4.320 0.000 0.000 0.217 48 A C 1.951 179.589 177.584 0.089 0.000 1.156 48 A CA 1.060 52.880 52.037 -0.362 0.000 0.683 48 A CB -0.415 18.209 19.000 -0.627 0.000 0.808 48 A HN 0.644 nan 8.150 nan 0.000 0.455 49 Q N 0.256 119.957 119.800 -0.165 0.000 2.197 49 Q HA -0.269 4.071 4.340 0.000 0.000 0.207 49 Q C 1.810 177.925 176.000 0.191 0.000 0.984 49 Q CA 1.791 57.542 55.803 -0.086 0.000 0.869 49 Q CB -0.355 28.067 28.738 -0.527 0.000 0.906 49 Q HN 0.981 nan 8.270 nan 0.000 0.426 50 E N -0.071 120.092 120.200 -0.063 0.000 2.333 50 E HA -0.165 4.185 4.350 0.000 0.000 0.198 50 E C 0.866 177.302 176.600 -0.273 0.000 1.007 50 E CA 0.711 56.990 56.400 -0.202 0.000 0.845 50 E CB -0.214 29.250 29.700 -0.393 0.000 0.766 50 E HN 0.346 nan 8.360 nan 0.000 0.507 51 F N 0.083 120.066 119.950 0.056 0.000 2.797 51 F HA 0.212 4.739 4.527 0.000 0.000 0.302 51 F C 0.052 175.656 175.800 -0.325 0.000 1.130 51 F CA 0.045 57.970 58.000 -0.126 0.000 1.387 51 F CB 0.165 39.032 39.000 -0.222 0.000 1.107 51 F HN -0.088 nan 8.300 nan 0.000 0.577 52 F N 0.170 120.149 119.950 0.049 0.000 2.449 52 F HA 0.364 4.891 4.527 0.000 0.000 0.329 52 F C -1.770 173.949 175.800 -0.136 0.000 1.245 52 F CA -2.619 55.251 58.000 -0.217 0.000 1.193 52 F CB 0.306 38.948 39.000 -0.596 0.000 1.425 52 F HN -0.172 nan 8.300 nan 0.000 0.544 53 P HA -0.220 nan 4.420 nan 0.000 0.216 53 P C 1.118 178.497 177.300 0.131 0.000 1.154 53 P CA 1.709 64.857 63.100 0.079 0.000 0.865 53 P CB 0.181 31.906 31.700 0.042 0.000 0.789 54 K N -1.997 118.487 120.400 0.140 0.000 2.515 54 K HA -0.015 4.305 4.320 0.000 0.000 0.196 54 K C 0.913 177.797 176.600 0.473 0.000 1.038 54 K CA 0.703 57.143 56.287 0.255 0.000 0.967 54 K CB -0.285 32.373 32.500 0.263 0.000 0.780 54 K HN 0.181 nan 8.250 nan 0.000 0.483 55 F N 1.546 121.557 119.950 0.102 0.000 2.727 55 F HA 0.159 4.686 4.527 0.000 0.000 0.302 55 F C 0.385 176.224 175.800 0.064 0.000 1.097 55 F CA -0.720 57.283 58.000 0.006 0.000 1.330 55 F CB -0.315 38.577 39.000 -0.181 0.000 1.084 55 F HN -0.256 nan 8.300 nan 0.000 0.578 56 K N 0.539 121.106 120.400 0.278 0.000 2.466 56 K HA 0.253 4.573 4.320 0.000 0.000 0.278 56 K C 1.237 177.917 176.600 0.133 0.000 1.048 56 K CA 1.069 57.469 56.287 0.189 0.000 1.088 56 K CB -0.054 32.525 32.500 0.132 0.000 0.884 56 K HN 0.398 nan 8.250 nan 0.000 0.478 57 G N 2.069 110.939 108.800 0.117 0.000 2.424 57 G HA2 -0.211 3.749 3.960 0.000 0.000 0.207 57 G HA3 -0.211 3.749 3.960 0.000 0.000 0.207 57 G C -0.277 174.660 174.900 0.062 0.000 1.061 57 G CA -0.725 44.419 45.100 0.073 0.000 0.657 57 G HN 0.364 nan 8.290 nan 0.000 0.508 58 L N 2.911 124.169 121.223 0.058 0.000 2.410 58 L HA 0.505 4.845 4.340 0.000 0.000 0.273 58 L C 1.726 178.652 176.870 0.094 0.000 1.152 58 L CA 1.748 56.595 54.840 0.011 0.000 0.855 58 L CB 0.388 42.374 42.059 -0.122 0.000 1.129 58 L HN 0.638 nan 8.230 nan 0.000 0.463 59 T N -2.637 111.958 114.554 0.069 0.000 3.057 59 T HA 0.073 4.423 4.350 0.000 0.000 0.254 59 T C 0.767 175.510 174.700 0.072 0.000 0.965 59 T CA 0.282 62.442 62.100 0.100 0.000 0.978 59 T CB 0.298 69.200 68.868 0.058 0.000 1.169 59 T HN 0.540 nan 8.240 nan 0.000 0.489 60 T N -0.045 114.526 114.554 0.027 0.000 2.934 60 T HA 0.772 5.122 4.350 0.000 0.000 0.283 60 T C 1.681 176.377 174.700 -0.007 0.000 1.005 60 T CA -0.181 61.926 62.100 0.012 0.000 1.041 60 T CB 1.531 70.398 68.868 -0.001 0.000 1.042 60 T HN 0.250 nan 8.240 nan 0.000 0.505 61 A N 1.460 124.277 122.820 -0.005 0.000 1.948 61 A HA -0.128 4.192 4.320 0.000 0.000 0.220 61 A C 1.922 179.478 177.584 -0.045 0.000 1.177 61 A CA 2.019 54.043 52.037 -0.022 0.000 0.636 61 A CB -1.132 17.862 19.000 -0.010 0.000 0.815 61 A HN 0.906 nan 8.150 nan 0.000 0.449 62 D N -0.393 119.985 120.400 -0.036 0.000 2.117 62 D HA -0.110 4.530 4.640 0.000 0.000 0.197 62 D C 2.004 178.270 176.300 -0.057 0.000 0.987 62 D CA 1.503 55.479 54.000 -0.041 0.000 0.829 62 D CB -0.354 40.428 40.800 -0.029 0.000 0.961 62 D HN 0.672 nan 8.370 nan 0.000 0.460 63 E N 0.104 120.268 120.200 -0.059 0.000 2.051 63 E HA -0.126 4.224 4.350 0.000 0.000 0.192 63 E C 2.342 178.865 176.600 -0.129 0.000 0.991 63 E CA 0.520 56.876 56.400 -0.074 0.000 0.799 63 E CB -0.116 29.550 29.700 -0.058 0.000 0.748 63 E HN 0.257 nan 8.360 nan 0.000 0.449 64 L N 1.038 122.161 121.223 -0.167 0.000 1.989 64 L HA -0.222 4.118 4.340 0.000 0.000 0.211 64 L C 2.391 179.122 176.870 -0.232 0.000 1.071 64 L CA 1.424 56.093 54.840 -0.286 0.000 0.749 64 L CB -0.395 41.478 42.059 -0.309 0.000 0.890 64 L HN 0.031 nan 8.230 nan 0.000 0.431 65 K N 0.112 120.425 120.400 -0.145 0.000 2.280 65 K HA -0.169 4.151 4.320 0.000 0.000 0.202 65 K C 1.843 178.391 176.600 -0.086 0.000 1.047 65 K CA 1.106 57.331 56.287 -0.103 0.000 0.942 65 K CB -0.043 32.416 32.500 -0.068 0.000 0.739 65 K HN 0.317 nan 8.250 nan 0.000 0.457 66 K N 0.388 120.734 120.400 -0.089 0.000 2.393 66 K HA 0.048 4.368 4.320 0.000 0.000 0.193 66 K C 0.574 177.131 176.600 -0.071 0.000 1.026 66 K CA -0.071 56.175 56.287 -0.068 0.000 1.064 66 K CB 0.610 33.077 32.500 -0.056 0.000 0.833 66 K HN -0.108 nan 8.250 nan 0.000 0.521 67 S N 0.544 116.178 115.700 -0.109 0.000 2.474 67 S HA 0.274 4.744 4.470 0.000 0.000 0.276 67 S C 1.074 175.639 174.600 -0.058 0.000 1.227 67 S CA -0.459 57.678 58.200 -0.106 0.000 1.050 67 S CB 1.191 64.271 63.200 -0.200 0.000 0.939 67 S HN 0.308 nan 8.310 nan 0.000 0.490 68 A N 4.652 127.467 122.820 -0.009 0.000 1.972 68 A HA -0.068 4.252 4.320 0.000 0.000 0.219 68 A C 1.773 179.428 177.584 0.120 0.000 1.169 68 A CA 1.648 53.709 52.037 0.040 0.000 0.635 68 A CB -0.529 18.482 19.000 0.019 0.000 0.810 68 A HN 0.846 nan 8.150 nan 0.000 0.446 69 D N -0.193 120.272 120.400 0.109 0.000 2.117 69 D HA -0.098 4.542 4.640 0.000 0.000 0.198 69 D C 2.099 178.559 176.300 0.266 0.000 0.982 69 D CA 1.485 55.622 54.000 0.228 0.000 0.828 69 D CB -0.432 40.505 40.800 0.227 0.000 0.967 69 D HN 0.236 nan 8.370 nan 0.000 0.464 70 V N 0.980 120.874 119.914 -0.033 0.000 2.343 70 V HA -0.208 3.912 4.120 0.000 0.000 0.247 70 V C 2.517 178.653 176.094 0.071 0.000 1.051 70 V CA 1.480 63.661 62.300 -0.199 0.000 1.036 70 V CB -0.377 31.083 31.823 -0.605 0.000 0.654 70 V HN 0.107 nan 8.190 nan 0.000 0.451 71 R N -1.218 119.333 120.500 0.084 0.000 2.081 71 R HA -0.205 4.135 4.340 0.000 0.000 0.235 71 R C 2.262 178.748 176.300 0.310 0.000 1.131 71 R CA 2.085 58.277 56.100 0.152 0.000 0.960 71 R CB -0.375 29.992 30.300 0.113 0.000 0.856 71 R HN 0.735 nan 8.270 nan 0.000 0.436 72 W N 0.666 122.040 121.300 0.124 0.000 2.358 72 W HA -0.242 4.418 4.660 0.000 0.000 0.303 72 W C 1.884 178.538 176.519 0.224 0.000 1.208 72 W CA 1.451 58.885 57.345 0.148 0.000 1.274 72 W CB -0.231 29.295 29.460 0.110 0.000 1.138 72 W HN 0.302 nan 8.180 nan 0.000 0.515 73 H N -0.093 119.025 119.070 0.079 0.000 2.353 73 H HA -0.136 4.420 4.556 0.000 0.000 0.300 73 H C 2.374 177.713 175.328 0.018 0.000 1.090 73 H CA 1.631 57.664 56.048 -0.024 0.000 1.327 73 H CB -0.051 29.847 29.762 0.226 0.000 1.383 73 H HN 0.135 nan 8.280 nan 0.000 0.508 74 A N 0.847 123.797 122.820 0.215 0.000 1.902 74 A HA -0.193 4.127 4.320 0.000 0.000 0.217 74 A C 2.137 179.816 177.584 0.158 0.000 1.181 74 A CA 1.816 53.939 52.037 0.143 0.000 0.623 74 A CB -0.409 18.665 19.000 0.123 0.000 0.818 74 A HN 0.600 nan 8.150 nan 0.000 0.443 75 E N -0.696 119.612 120.200 0.180 0.000 2.150 75 E HA -0.170 4.180 4.350 0.000 0.000 0.193 75 E C 2.288 178.922 176.600 0.056 0.000 0.985 75 E CA 1.111 57.652 56.400 0.235 0.000 0.814 75 E CB -0.099 29.839 29.700 0.397 0.000 0.752 75 E HN 0.539 nan 8.360 nan 0.000 0.466 76 R N 0.319 120.729 120.500 -0.150 0.000 2.073 76 R HA -0.035 4.305 4.340 0.000 0.000 0.229 76 R C 2.299 178.585 176.300 -0.024 0.000 1.120 76 R CA 0.978 56.946 56.100 -0.219 0.000 0.967 76 R CB -0.165 29.870 30.300 -0.442 0.000 0.862 76 R HN 0.157 nan 8.270 nan 0.000 0.436 77 I N 0.118 120.727 120.570 0.066 0.000 2.142 77 I HA -0.276 3.894 4.170 0.000 0.000 0.240 77 I C 2.206 178.396 176.117 0.122 0.000 1.078 77 I CA 1.050 62.414 61.300 0.107 0.000 1.343 77 I CB -0.270 37.804 38.000 0.123 0.000 1.046 77 I HN 0.122 nan 8.210 nan 0.000 0.405 78 I N 1.285 121.961 120.570 0.175 0.000 2.264 78 I HA -0.325 3.845 4.170 0.000 0.000 0.248 78 I C 2.153 178.441 176.117 0.286 0.000 1.111 78 I CA 1.774 63.247 61.300 0.288 0.000 1.382 78 I CB -0.591 37.607 38.000 0.330 0.000 1.060 78 I HN 0.234 nan 8.210 nan 0.000 0.418 79 N N 0.211 118.997 118.700 0.142 0.000 2.396 79 N HA -0.030 4.710 4.740 0.000 0.000 0.180 79 N C 1.813 177.330 175.510 0.013 0.000 1.028 79 N CA 1.102 54.194 53.050 0.070 0.000 0.893 79 N CB -0.009 38.468 38.487 -0.017 0.000 0.967 79 N HN 0.473 nan 8.380 nan 0.000 0.440 80 A N 0.664 123.491 122.820 0.012 0.000 1.930 80 A HA -0.038 4.282 4.320 0.000 0.000 0.217 80 A C 2.432 179.965 177.584 -0.084 0.000 1.175 80 A CA 0.910 52.929 52.037 -0.030 0.000 0.627 80 A CB -0.501 18.494 19.000 -0.008 0.000 0.815 80 A HN 0.075 nan 8.150 nan 0.000 0.443 81 V N 0.523 120.398 119.914 -0.065 0.000 2.358 81 V HA -0.236 3.884 4.120 0.000 0.000 0.246 81 V C 2.311 178.184 176.094 -0.369 0.000 1.047 81 V CA 2.367 64.543 62.300 -0.205 0.000 1.035 81 V CB -0.800 30.948 31.823 -0.126 0.000 0.658 81 V HN 0.719 nan 8.190 nan 0.000 0.452 82 D N 0.272 120.570 120.400 -0.170 0.000 2.123 82 D HA -0.216 4.424 4.640 0.000 0.000 0.196 82 D C 1.751 177.880 176.300 -0.285 0.000 0.992 82 D CA 1.460 55.312 54.000 -0.245 0.000 0.833 82 D CB -0.121 40.521 40.800 -0.263 0.000 0.954 82 D HN 0.387 nan 8.370 nan 0.000 0.455 83 D N -0.249 120.034 120.400 -0.195 0.000 2.144 83 D HA -0.121 4.519 4.640 0.000 0.000 0.199 83 D C 1.986 178.176 176.300 -0.182 0.000 0.984 83 D CA 1.313 55.219 54.000 -0.156 0.000 0.834 83 D CB -0.458 40.279 40.800 -0.104 0.000 0.955 83 D HN 0.350 nan 8.370 nan 0.000 0.465 84 A N 0.585 123.268 122.820 -0.229 0.000 1.898 84 A HA -0.119 4.201 4.320 0.000 0.000 0.216 84 A C 2.548 179.967 177.584 -0.275 0.000 1.181 84 A CA 1.115 53.007 52.037 -0.242 0.000 0.620 84 A CB -0.725 18.109 19.000 -0.276 0.000 0.819 84 A HN 0.136 nan 8.150 nan 0.000 0.442 85 V N -0.052 119.630 119.914 -0.386 0.000 2.287 85 V HA -0.264 3.856 4.120 0.000 0.000 0.248 85 V C 3.003 178.965 176.094 -0.219 0.000 1.053 85 V CA 1.998 64.070 62.300 -0.380 0.000 1.027 85 V CB -1.189 30.238 31.823 -0.660 0.000 0.646 85 V HN 0.603 nan 8.190 nan 0.000 0.447 86 A N -0.891 121.814 122.820 -0.191 0.000 2.121 86 A HA -0.110 4.210 4.320 0.000 0.000 0.218 86 A C 2.173 179.702 177.584 -0.092 0.000 1.154 86 A CA 1.757 53.727 52.037 -0.111 0.000 0.679 86 A CB -0.309 18.633 19.000 -0.097 0.000 0.795 86 A HN 0.509 nan 8.150 nan 0.000 0.458 87 S N -0.655 114.977 115.700 -0.113 0.000 2.572 87 S HA 0.208 4.678 4.470 0.000 0.000 0.228 87 S C 1.337 175.882 174.600 -0.092 0.000 0.963 87 S CA -0.226 57.920 58.200 -0.091 0.000 0.939 87 S CB -0.167 62.978 63.200 -0.092 0.000 0.804 87 S HN 0.552 nan 8.310 nan 0.000 0.480 88 M N 1.304 120.844 119.600 -0.101 0.000 2.260 88 M HA -0.156 4.324 4.480 0.000 0.000 0.261 88 M C 0.950 177.210 176.300 -0.066 0.000 1.066 88 M CA 1.313 56.557 55.300 -0.093 0.000 1.082 88 M CB -0.331 32.215 32.600 -0.091 0.000 1.388 88 M HN 0.178 nan 8.290 nan 0.000 0.419 89 D N -0.413 119.955 120.400 -0.053 0.000 2.323 89 D HA -0.030 4.610 4.640 0.000 0.000 0.209 89 D C 0.234 176.510 176.300 -0.039 0.000 0.973 89 D CA 0.841 54.818 54.000 -0.039 0.000 0.874 89 D CB 0.033 40.815 40.800 -0.029 0.000 0.930 89 D HN 0.224 nan 8.370 nan 0.000 0.521 90 D N 0.258 120.630 120.400 -0.046 0.000 2.456 90 D HA 0.043 4.683 4.640 0.000 0.000 0.287 90 D C 1.023 177.291 176.300 -0.053 0.000 1.186 90 D CA -0.143 53.831 54.000 -0.043 0.000 0.916 90 D CB 0.611 41.387 40.800 -0.040 0.000 1.029 90 D HN -0.269 nan 8.370 nan 0.000 0.498 91 T N 0.944 115.467 114.554 -0.053 0.000 2.849 91 T HA -0.194 4.156 4.350 0.000 0.000 0.270 91 T C 1.452 176.118 174.700 -0.056 0.000 1.066 91 T CA 1.682 63.746 62.100 -0.060 0.000 1.130 91 T CB 0.117 68.951 68.868 -0.056 0.000 0.864 91 T HN 0.498 nan 8.240 nan 0.000 0.481 92 E N 0.170 120.342 120.200 -0.046 0.000 2.047 92 E HA -0.161 4.189 4.350 0.000 0.000 0.191 92 E C 2.295 178.868 176.600 -0.045 0.000 0.987 92 E CA 1.152 57.526 56.400 -0.042 0.000 0.799 92 E CB -0.166 29.514 29.700 -0.034 0.000 0.752 92 E HN 0.450 nan 8.360 nan 0.000 0.449 93 K N 0.351 120.724 120.400 -0.045 0.000 2.057 93 K HA -0.165 4.155 4.320 0.000 0.000 0.207 93 K C 2.341 178.907 176.600 -0.057 0.000 1.049 93 K CA 1.435 57.694 56.287 -0.046 0.000 0.931 93 K CB -0.182 32.293 32.500 -0.043 0.000 0.714 93 K HN 0.208 nan 8.250 nan 0.000 0.440 94 M N 0.605 120.164 119.600 -0.069 0.000 2.108 94 M HA -0.204 4.276 4.480 0.000 0.000 0.261 94 M C 1.861 178.111 176.300 -0.084 0.000 1.066 94 M CA 1.843 57.091 55.300 -0.087 0.000 1.107 94 M CB -0.050 32.489 32.600 -0.101 0.000 1.356 94 M HN 0.121 nan 8.290 nan 0.000 0.406 95 S N 0.686 116.341 115.700 -0.074 0.000 2.348 95 S HA -0.160 4.310 4.470 0.000 0.000 0.221 95 S C 1.800 176.362 174.600 -0.063 0.000 1.033 95 S CA 1.723 59.881 58.200 -0.071 0.000 1.010 95 S CB -0.340 62.824 63.200 -0.060 0.000 0.891 95 S HN 0.528 nan 8.310 nan 0.000 0.442 96 M N 1.027 120.595 119.600 -0.053 0.000 2.073 96 M HA -0.207 4.273 4.480 0.000 0.000 0.258 96 M C 2.362 178.634 176.300 -0.047 0.000 1.070 96 M CA 1.612 56.885 55.300 -0.046 0.000 1.103 96 M CB -0.487 32.090 32.600 -0.038 0.000 1.321 96 M HN 0.188 nan 8.290 nan 0.000 0.405 97 K N 0.581 120.951 120.400 -0.050 0.000 2.057 97 K HA -0.107 4.213 4.320 0.000 0.000 0.207 97 K C 1.784 178.352 176.600 -0.053 0.000 1.049 97 K CA 1.203 57.462 56.287 -0.047 0.000 0.931 97 K CB -0.096 32.373 32.500 -0.051 0.000 0.714 97 K HN 0.275 nan 8.250 nan 0.000 0.440 98 L N -0.011 121.168 121.223 -0.074 0.000 2.156 98 L HA -0.084 4.256 4.340 0.000 0.000 0.208 98 L C 2.437 179.256 176.870 -0.085 0.000 1.095 98 L CA 0.806 55.590 54.840 -0.094 0.000 0.770 98 L CB -0.213 41.769 42.059 -0.129 0.000 0.914 98 L HN 0.126 nan 8.230 nan 0.000 0.439 99 R N -0.021 120.437 120.500 -0.070 0.000 2.092 99 R HA -0.167 4.173 4.340 0.000 0.000 0.231 99 R C 2.020 178.288 176.300 -0.052 0.000 1.119 99 R CA 1.655 57.719 56.100 -0.060 0.000 0.970 99 R CB -0.359 29.909 30.300 -0.053 0.000 0.864 99 R HN 0.356 nan 8.270 nan 0.000 0.440 100 N N 0.641 119.314 118.700 -0.045 0.000 2.084 100 N HA -0.177 4.563 4.740 0.000 0.000 0.190 100 N C 1.658 177.152 175.510 -0.026 0.000 1.030 100 N CA 0.830 53.856 53.050 -0.039 0.000 0.849 100 N CB -0.074 38.395 38.487 -0.030 0.000 1.012 100 N HN 0.016 nan 8.380 nan 0.000 0.423 101 L N 0.221 121.443 121.223 -0.001 0.000 2.083 101 L HA -0.039 4.301 4.340 0.000 0.000 0.209 101 L C 2.393 179.342 176.870 0.132 0.000 1.083 101 L CA 1.473 56.361 54.840 0.080 0.000 0.752 101 L CB -1.275 40.822 42.059 0.064 0.000 0.899 101 L HN 0.226 nan 8.230 nan 0.000 0.433 102 S N -0.770 114.934 115.700 0.006 0.000 2.359 102 S HA -0.163 4.307 4.470 0.000 0.000 0.224 102 S C 2.106 176.689 174.600 -0.027 0.000 1.035 102 S CA 1.381 59.582 58.200 0.002 0.000 1.018 102 S CB -0.807 62.372 63.200 -0.035 0.000 0.876 102 S HN 0.617 nan 8.310 nan 0.000 0.448 103 G N 1.185 109.936 108.800 -0.082 0.000 2.440 103 G HA2 -0.226 3.734 3.960 0.000 0.000 0.218 103 G HA3 -0.226 3.734 3.960 0.000 0.000 0.218 103 G C 1.538 176.311 174.900 -0.212 0.000 1.154 103 G CA 0.961 45.970 45.100 -0.150 0.000 0.767 103 G HN 0.569 nan 8.290 nan 0.000 0.552 104 K N -0.512 119.756 120.400 -0.221 0.000 2.026 104 K HA -0.094 4.226 4.320 0.000 0.000 0.208 104 K C 2.282 178.440 176.600 -0.737 0.000 1.048 104 K CA 1.375 57.339 56.287 -0.539 0.000 0.929 104 K CB -0.285 31.884 32.500 -0.551 0.000 0.713 104 K HN 0.397 nan 8.250 nan 0.000 0.439 105 H N -0.003 118.907 119.070 -0.267 0.000 2.387 105 H HA -0.056 4.500 4.556 0.000 0.000 0.299 105 H C 1.942 177.258 175.328 -0.019 0.000 1.090 105 H CA 1.622 57.729 56.048 0.098 0.000 1.332 105 H CB -0.048 29.998 29.762 0.474 0.000 1.386 105 H HN 0.284 nan 8.280 nan 0.000 0.516 106 A N 0.711 123.411 122.820 -0.200 0.000 1.898 106 A HA -0.090 4.230 4.320 0.000 0.000 0.214 106 A C 1.955 179.378 177.584 -0.270 0.000 1.183 106 A CA 1.370 53.092 52.037 -0.526 0.000 0.622 106 A CB -0.004 18.392 19.000 -1.005 0.000 0.824 106 A HN 0.334 nan 8.150 nan 0.000 0.444 107 K N -0.497 119.748 120.400 -0.258 0.000 2.166 107 K HA 0.104 4.424 4.320 0.000 0.000 0.201 107 K C 2.029 178.522 176.600 -0.179 0.000 1.052 107 K CA 1.338 57.510 56.287 -0.192 0.000 0.969 107 K CB 0.046 32.435 32.500 -0.185 0.000 0.761 107 K HN 0.370 nan 8.250 nan 0.000 0.459 108 S N 0.382 115.898 115.700 -0.307 0.000 2.517 108 S HA 0.091 4.561 4.470 0.000 0.000 0.228 108 S C 1.566 176.109 174.600 -0.094 0.000 1.060 108 S CA 0.282 58.317 58.200 -0.276 0.000 0.937 108 S CB -0.076 62.844 63.200 -0.465 0.000 0.840 108 S HN 0.077 nan 8.310 nan 0.000 0.546 109 F N 1.681 121.595 119.950 -0.060 0.000 2.367 109 F HA 0.234 4.761 4.527 0.000 0.000 0.298 109 F C 1.029 176.849 175.800 0.033 0.000 1.094 109 F CA -0.070 57.898 58.000 -0.053 0.000 1.409 109 F CB -1.323 37.586 39.000 -0.151 0.000 1.064 109 F HN 0.161 nan 8.300 nan 0.000 0.528 110 Q N 0.315 120.228 119.800 0.189 0.000 2.463 110 Q HA -0.140 4.200 4.340 0.000 0.000 0.299 110 Q C -0.400 175.749 176.000 0.249 0.000 1.353 110 Q CA 0.361 56.282 55.803 0.196 0.000 0.828 110 Q CB -2.101 26.742 28.738 0.176 0.000 1.157 110 Q HN 0.336 nan 8.270 nan 0.000 0.436 111 V N -2.733 117.299 119.914 0.197 0.000 2.644 111 V HA 0.468 4.588 4.120 0.000 0.000 0.295 111 V C 0.402 176.296 176.094 -0.334 0.000 1.053 111 V CA -0.841 61.355 62.300 -0.172 0.000 0.987 111 V CB 2.018 33.772 31.823 -0.116 0.000 1.006 111 V HN 0.193 nan 8.190 nan 0.000 0.472 112 D N 5.807 125.682 120.400 -0.875 0.000 2.401 112 D HA 0.190 4.830 4.640 0.000 0.000 0.254 112 D C -1.293 174.593 176.300 -0.690 0.000 1.192 112 D CA -1.545 52.125 54.000 -0.550 0.000 0.885 112 D CB 1.962 42.513 40.800 -0.416 0.000 1.147 112 D HN 0.558 nan 8.370 nan 0.000 0.478 113 P HA -0.150 nan 4.420 nan 0.000 0.225 113 P C 0.922 177.794 177.300 -0.714 0.000 1.148 113 P CA 0.827 63.328 63.100 -0.997 0.000 0.779 113 P CB 0.119 31.169 31.700 -1.082 0.000 0.780 114 E N -0.478 119.352 120.200 -0.618 0.000 2.204 114 E HA -0.197 4.153 4.350 0.000 0.000 0.194 114 E C 1.124 177.411 176.600 -0.521 0.000 0.989 114 E CA 0.897 56.976 56.400 -0.536 0.000 0.824 114 E CB -0.996 28.345 29.700 -0.598 0.000 0.756 114 E HN 0.235 nan 8.360 nan 0.000 0.477 115 Y N -0.408 119.696 120.300 -0.326 0.000 2.546 115 Y HA 0.071 4.621 4.550 0.000 0.000 0.287 115 Y C 1.378 177.191 175.900 -0.146 0.000 1.158 115 Y CA 0.080 58.091 58.100 -0.149 0.000 1.307 115 Y CB -0.186 38.251 38.460 -0.039 0.000 1.036 115 Y HN -0.001 nan 8.280 nan 0.000 0.532 116 F N 1.218 121.149 119.950 -0.031 0.000 2.069 116 F HA -0.260 4.267 4.527 0.000 0.000 0.298 116 F C 2.320 178.073 175.800 -0.079 0.000 1.113 116 F CA 1.655 59.597 58.000 -0.098 0.000 1.214 116 F CB -0.965 37.945 39.000 -0.150 0.000 0.978 116 F HN 0.106 nan 8.300 nan 0.000 0.474 117 K N 0.013 120.493 120.400 0.133 0.000 2.211 117 K HA -0.058 4.262 4.320 0.000 0.000 0.203 117 K C 1.753 178.406 176.600 0.088 0.000 1.050 117 K CA 1.547 57.877 56.287 0.073 0.000 0.945 117 K CB -0.830 31.692 32.500 0.036 0.000 0.732 117 K HN 0.189 nan 8.250 nan 0.000 0.451 118 V N 1.578 121.573 119.914 0.135 0.000 2.323 118 V HA -0.203 3.917 4.120 0.000 0.000 0.244 118 V C 2.264 178.472 176.094 0.191 0.000 1.041 118 V CA 1.323 63.760 62.300 0.229 0.000 1.025 118 V CB -0.499 31.587 31.823 0.438 0.000 0.656 118 V HN 0.286 nan 8.190 nan 0.000 0.451 119 L N 1.135 122.333 121.223 -0.042 0.000 2.056 119 L HA 0.002 4.342 4.340 0.000 0.000 0.207 119 L C 2.451 179.302 176.870 -0.032 0.000 1.078 119 L CA 2.258 56.926 54.840 -0.287 0.000 0.749 119 L CB -1.063 40.601 42.059 -0.659 0.000 0.901 119 L HN 0.208 nan 8.230 nan 0.000 0.433 120 A N -0.306 122.520 122.820 0.009 0.000 1.940 120 A HA -0.150 4.170 4.320 0.000 0.000 0.219 120 A C 2.472 180.114 177.584 0.098 0.000 1.176 120 A CA 1.921 53.983 52.037 0.042 0.000 0.631 120 A CB -1.177 17.830 19.000 0.010 0.000 0.814 120 A HN 0.594 nan 8.150 nan 0.000 0.446 121 A N -0.525 122.358 122.820 0.104 0.000 1.902 121 A HA -0.031 4.289 4.320 0.000 0.000 0.217 121 A C 2.229 179.900 177.584 0.146 0.000 1.181 121 A CA 1.887 53.999 52.037 0.124 0.000 0.623 121 A CB -0.974 18.098 19.000 0.121 0.000 0.818 121 A HN 0.442 nan 8.150 nan 0.000 0.443 122 V N 0.346 120.354 119.914 0.157 0.000 2.343 122 V HA -0.276 3.844 4.120 0.000 0.000 0.247 122 V C 2.418 178.611 176.094 0.164 0.000 1.051 122 V CA 2.003 64.402 62.300 0.165 0.000 1.036 122 V CB -0.771 31.173 31.823 0.203 0.000 0.654 122 V HN 0.573 nan 8.190 nan 0.000 0.451 123 I N 0.604 121.285 120.570 0.185 0.000 2.179 123 I HA -0.244 3.926 4.170 0.000 0.000 0.242 123 I C 2.725 179.030 176.117 0.313 0.000 1.088 123 I CA 1.571 63.024 61.300 0.256 0.000 1.357 123 I CB -0.690 37.483 38.000 0.289 0.000 1.051 123 I HN 0.292 nan 8.210 nan 0.000 0.409 124 A N 0.483 123.515 122.820 0.353 0.000 1.877 124 A HA -0.316 4.004 4.320 0.000 0.000 0.216 124 A C 1.991 179.662 177.584 0.145 0.000 1.186 124 A CA 2.425 54.697 52.037 0.392 0.000 0.620 124 A CB -0.893 18.334 19.000 0.378 0.000 0.822 124 A HN 0.440 nan 8.150 nan 0.000 0.443 125 D N -1.316 119.161 120.400 0.129 0.000 2.123 125 D HA -0.117 4.523 4.640 0.000 0.000 0.196 125 D C 1.958 178.283 176.300 0.042 0.000 0.992 125 D CA 1.953 56.000 54.000 0.078 0.000 0.833 125 D CB 0.014 40.867 40.800 0.087 0.000 0.954 125 D HN 0.415 nan 8.370 nan 0.000 0.455 126 T N -1.037 113.550 114.554 0.055 0.000 2.770 126 T HA -0.073 4.277 4.350 0.000 0.000 0.263 126 T C 2.048 176.729 174.700 -0.031 0.000 1.039 126 T CA 0.924 63.040 62.100 0.027 0.000 1.142 126 T CB -0.226 68.677 68.868 0.058 0.000 0.868 126 T HN -0.028 nan 8.240 nan 0.000 0.435 127 V N 0.882 120.748 119.914 -0.079 0.000 2.270 127 V HA 0.213 4.333 4.120 0.000 0.000 0.245 127 V C 1.268 177.202 176.094 -0.268 0.000 1.043 127 V CA 1.346 63.514 62.300 -0.221 0.000 1.014 127 V CB -0.551 30.990 31.823 -0.470 0.000 0.645 127 V HN 0.552 nan 8.190 nan 0.000 0.447 128 A N -0.522 122.119 122.820 -0.298 0.000 3.044 128 A HA 0.709 5.029 4.320 0.000 0.000 0.289 128 A C -0.127 177.415 177.584 -0.069 0.000 1.236 128 A CA 0.079 52.012 52.037 -0.175 0.000 0.871 128 A CB -0.076 18.800 19.000 -0.207 0.000 1.424 128 A HN 0.586 nan 8.150 nan 0.000 0.564 129 A N 0.310 123.115 122.820 -0.024 0.000 2.546 129 A HA 0.494 4.814 4.320 0.000 0.000 0.243 129 A C 1.740 179.342 177.584 0.030 0.000 1.063 129 A CA 1.274 53.324 52.037 0.022 0.000 0.757 129 A CB -0.285 18.729 19.000 0.023 0.000 0.991 129 A HN 2.641 nan 8.150 nan 0.000 0.503 130 G N 1.957 110.788 108.800 0.051 0.000 2.268 130 G HA2 -0.258 3.702 3.960 0.000 0.000 0.240 130 G HA3 -0.258 3.702 3.960 0.000 0.000 0.240 130 G C 0.183 175.117 174.900 0.056 0.000 1.010 130 G CA 0.563 45.691 45.100 0.047 0.000 0.618 130 G HN 1.128 nan 8.290 nan 0.000 0.516 131 D N 1.185 121.625 120.400 0.067 0.000 2.382 131 D HA 0.609 5.249 4.640 0.000 0.000 0.259 131 D C 1.562 177.928 176.300 0.110 0.000 1.224 131 D CA 1.018 55.068 54.000 0.084 0.000 0.894 131 D CB 0.798 41.654 40.800 0.093 0.000 1.127 131 D HN 0.564 nan 8.370 nan 0.000 0.487 132 A N 3.541 126.407 122.820 0.076 0.000 1.969 132 A HA -0.005 4.316 4.320 0.000 0.000 0.218 132 A C 2.089 179.712 177.584 0.064 0.000 1.169 132 A CA 1.522 53.596 52.037 0.062 0.000 0.635 132 A CB -0.741 18.282 19.000 0.039 0.000 0.810 132 A HN 0.670 nan 8.150 nan 0.000 0.445 133 G N -1.280 107.569 108.800 0.081 0.000 2.421 133 G HA2 -0.214 3.746 3.960 0.000 0.000 0.216 133 G HA3 -0.214 3.746 3.960 0.000 0.000 0.216 133 G C 1.430 176.381 174.900 0.085 0.000 1.171 133 G CA 1.104 46.247 45.100 0.071 0.000 0.775 133 G HN 0.438 nan 8.290 nan 0.000 0.543 134 F N 1.433 121.383 119.950 -0.001 0.000 2.186 134 F HA 0.049 4.576 4.527 0.000 0.000 0.299 134 F C 2.711 178.503 175.800 -0.013 0.000 1.090 134 F CA 1.589 59.586 58.000 -0.005 0.000 1.307 134 F CB 0.021 39.038 39.000 0.027 0.000 1.019 134 F HN 0.207 nan 8.300 nan 0.000 0.489 135 E N -0.156 120.110 120.200 0.111 0.000 2.110 135 E HA -0.258 4.092 4.350 0.000 0.000 0.193 135 E C 2.184 178.749 176.600 -0.059 0.000 0.988 135 E CA 1.051 57.468 56.400 0.030 0.000 0.804 135 E CB -0.169 29.566 29.700 0.059 0.000 0.745 135 E HN 0.378 nan 8.360 nan 0.000 0.458 136 K N 0.956 121.321 120.400 -0.058 0.000 2.057 136 K HA -0.110 4.210 4.320 0.000 0.000 0.206 136 K C 2.251 178.764 176.600 -0.145 0.000 1.050 136 K CA 0.602 56.841 56.287 -0.079 0.000 0.935 136 K CB -0.034 32.434 32.500 -0.054 0.000 0.715 136 K HN 0.117 nan 8.250 nan 0.000 0.439 137 L N 0.712 121.800 121.223 -0.224 0.000 2.017 137 L HA -0.199 4.141 4.340 0.000 0.000 0.208 137 L C 2.297 178.961 176.870 -0.344 0.000 1.073 137 L CA 1.352 56.001 54.840 -0.319 0.000 0.745 137 L CB -0.269 41.502 42.059 -0.480 0.000 0.894 137 L HN 0.372 nan 8.230 nan 0.000 0.432 138 M N -0.846 118.523 119.600 -0.384 0.000 2.159 138 M HA -0.163 4.317 4.480 0.000 0.000 0.263 138 M C 2.386 178.581 176.300 -0.176 0.000 1.063 138 M CA 1.356 56.485 55.300 -0.285 0.000 1.110 138 M CB -1.241 31.234 32.600 -0.209 0.000 1.374 138 M HN 0.195 nan 8.290 nan 0.000 0.411 139 S N 0.399 116.016 115.700 -0.140 0.000 2.368 139 S HA -0.049 4.421 4.470 0.000 0.000 0.224 139 S C 1.956 176.487 174.600 -0.115 0.000 1.029 139 S CA 1.106 59.246 58.200 -0.100 0.000 0.988 139 S CB -0.189 62.968 63.200 -0.073 0.000 0.838 139 S HN 0.446 nan 8.310 nan 0.000 0.462 140 M N 0.727 120.245 119.600 -0.135 0.000 2.108 140 M HA -0.082 4.398 4.480 0.000 0.000 0.261 140 M C 1.969 178.177 176.300 -0.154 0.000 1.066 140 M CA 1.506 56.726 55.300 -0.134 0.000 1.107 140 M CB -0.598 31.916 32.600 -0.142 0.000 1.356 140 M HN 0.267 nan 8.290 nan 0.000 0.406 141 I N -0.526 119.931 120.570 -0.188 0.000 2.179 141 I HA -0.331 3.839 4.170 0.000 0.000 0.242 141 I C 2.446 178.426 176.117 -0.228 0.000 1.088 141 I CA 1.111 62.284 61.300 -0.212 0.000 1.357 141 I CB -0.438 37.420 38.000 -0.237 0.000 1.051 141 I HN 0.413 nan 8.210 nan 0.000 0.409 142 C N 0.717 119.904 119.300 -0.189 0.000 2.425 142 C HA -0.120 4.340 4.460 0.000 0.000 0.277 142 C C 2.722 177.621 174.990 -0.151 0.000 1.280 142 C CA 0.463 59.377 59.018 -0.174 0.000 1.744 142 C CB -0.841 26.855 27.740 -0.073 0.000 1.989 142 C HN 0.433 nan 8.230 nan 0.000 0.491 143 I N 0.578 121.079 120.570 -0.116 0.000 2.226 143 I HA -0.215 3.955 4.170 0.000 0.000 0.245 143 I C 2.377 178.437 176.117 -0.095 0.000 1.100 143 I CA 1.570 62.819 61.300 -0.085 0.000 1.374 143 I CB -0.381 37.575 38.000 -0.072 0.000 1.057 143 I HN 0.331 nan 8.210 nan 0.000 0.413 144 L N -0.006 121.140 121.223 -0.129 0.000 2.093 144 L HA -0.172 4.168 4.340 0.000 0.000 0.208 144 L C 2.405 179.179 176.870 -0.160 0.000 1.085 144 L CA 1.046 55.810 54.840 -0.126 0.000 0.755 144 L CB -0.346 41.633 42.059 -0.134 0.000 0.904 144 L HN 0.259 nan 8.230 nan 0.000 0.435 145 L N -0.595 120.457 121.223 -0.285 0.000 2.362 145 L HA -0.140 4.200 4.340 0.000 0.000 0.219 145 L C 2.332 179.075 176.870 -0.211 0.000 1.134 145 L CA 0.920 55.480 54.840 -0.468 0.000 0.807 145 L CB -0.268 41.139 42.059 -1.088 0.000 0.927 145 L HN 0.226 nan 8.230 nan 0.000 0.447 146 R N -1.053 119.415 120.500 -0.053 0.000 2.312 146 R HA 0.021 4.361 4.340 0.000 0.000 0.205 146 R C 2.388 178.812 176.300 0.208 0.000 0.904 146 R CA 0.720 56.919 56.100 0.165 0.000 1.052 146 R CB 0.156 30.483 30.300 0.045 0.000 1.014 146 R HN 0.368 nan 8.270 nan 0.000 0.503 147 S N 0.839 116.587 115.700 0.081 0.000 2.400 147 S HA -0.163 4.307 4.470 0.000 0.000 0.232 147 S C 1.980 176.614 174.600 0.057 0.000 1.025 147 S CA 1.252 59.480 58.200 0.047 0.000 0.993 147 S CB -0.045 63.151 63.200 -0.008 0.000 0.808 147 S HN 0.320 nan 8.310 nan 0.000 0.478 148 A N -0.484 122.369 122.820 0.054 0.000 2.251 148 A HA 0.411 4.731 4.320 0.000 0.000 0.209 148 A C 0.430 177.957 177.584 -0.095 0.000 1.187 148 A CA -0.302 51.705 52.037 -0.050 0.000 0.823 148 A CB -0.395 18.524 19.000 -0.134 0.000 0.846 148 A HN 0.529 nan 8.150 nan 0.000 0.486 149 Y N 0.000 120.308 120.300 0.013 0.000 2.660 149 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 149 Y CA 0.000 58.111 58.100 0.019 0.000 1.940 149 Y CB 0.000 38.482 38.460 0.037 0.000 1.050 149 Y HN 0.000 nan 8.280 nan 0.000 0.758