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 2iu7_1_H DATA FIRST_RESID 1 DATA SEQUENCE MIQSQINRNI RLDLADAILL SKAKKDLSFA EIADGTGLAE AFVTAALLGQ DATA SEQUENCE QALPADAARL VGAKLDLDED SILLLQMIPL RGCIDDRIPT DPTMFRFYEM DATA SEQUENCE LQVYGTTLKA LVHEKFGDGI ISAINFKLDV KKVADPEGGE RAVITLDGKY DATA SEQUENCE LPTKPF 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 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 I N 4.777 125.352 120.570 0.008 0.000 2.880 2 I HA 0.099 4.272 4.170 0.004 0.000 0.296 2 I C -0.553 175.569 176.117 0.009 0.000 1.220 2 I CA 0.825 62.131 61.300 0.011 0.000 1.435 2 I CB 0.286 38.293 38.000 0.011 0.000 1.339 2 I HN 0.623 nan 8.210 nan 0.000 0.583 3 Q N 5.787 125.593 119.800 0.010 0.000 2.397 3 Q HA 0.505 4.847 4.340 0.004 0.000 0.275 3 Q C -1.161 174.844 176.000 0.008 0.000 1.090 3 Q CA -0.758 55.049 55.803 0.008 0.000 0.809 3 Q CB 2.191 30.933 28.738 0.007 0.000 1.362 3 Q HN 0.748 nan 8.270 nan 0.000 0.431 4 S N 0.622 116.326 115.700 0.005 0.000 2.569 4 S HA 0.644 5.116 4.470 0.004 0.000 0.280 4 S C -0.594 174.006 174.600 0.001 0.000 1.111 4 S CA -0.865 57.337 58.200 0.004 0.000 0.887 4 S CB 2.442 65.644 63.200 0.004 0.000 1.095 4 S HN 0.369 nan 8.310 nan 0.000 0.476 5 Q N 0.799 120.599 119.800 -0.000 0.000 2.215 5 Q HA 0.533 4.875 4.340 0.004 0.000 0.256 5 Q C 0.583 176.581 176.000 -0.003 0.000 0.972 5 Q CA -0.565 55.236 55.803 -0.002 0.000 0.889 5 Q CB 1.767 30.503 28.738 -0.004 0.000 1.281 5 Q HN 0.937 nan 8.270 nan 0.000 0.456 6 I N -2.543 118.025 120.570 -0.004 0.000 4.439 6 I HA 0.363 4.535 4.170 0.004 0.000 0.331 6 I C 0.044 176.158 176.117 -0.005 0.000 1.345 6 I CA -0.234 61.064 61.300 -0.004 0.000 1.193 6 I CB 0.731 38.729 38.000 -0.003 0.000 1.221 6 I HN 0.242 nan 8.210 nan 0.000 0.429 7 N N 2.283 120.980 118.700 -0.005 0.000 2.531 7 N HA 0.272 5.015 4.740 0.004 0.000 0.268 7 N C 0.900 176.406 175.510 -0.007 0.000 1.023 7 N CA -0.791 52.255 53.050 -0.006 0.000 0.896 7 N CB 1.418 39.902 38.487 -0.004 0.000 1.233 7 N HN 0.298 nan 8.380 nan 0.000 0.512 8 R N 2.710 123.205 120.500 -0.009 0.000 2.200 8 R HA -0.068 4.274 4.340 0.004 0.000 0.234 8 R C 0.295 176.590 176.300 -0.009 0.000 1.127 8 R CA 0.999 57.092 56.100 -0.011 0.000 0.989 8 R CB -0.298 29.994 30.300 -0.013 0.000 0.869 8 R HN 0.347 nan 8.270 nan 0.000 0.459 9 N N 1.213 119.909 118.700 -0.007 0.000 2.223 9 N HA -0.095 4.648 4.740 0.004 0.000 0.185 9 N C 1.675 177.182 175.510 -0.004 0.000 1.016 9 N CA 1.087 54.134 53.050 -0.005 0.000 0.863 9 N CB -0.107 38.378 38.487 -0.004 0.000 0.983 9 N HN 0.238 nan 8.380 nan 0.000 0.429 10 I N 1.179 121.747 120.570 -0.004 0.000 2.142 10 I HA -0.196 3.977 4.170 0.004 0.000 0.240 10 I C 2.146 178.261 176.117 -0.004 0.000 1.078 10 I CA 1.186 62.484 61.300 -0.003 0.000 1.343 10 I CB -0.804 37.195 38.000 -0.003 0.000 1.046 10 I HN 0.112 nan 8.210 nan 0.000 0.405 11 R N 0.519 121.016 120.500 -0.006 0.000 2.115 11 R HA -0.002 4.340 4.340 0.004 0.000 0.226 11 R C 2.300 178.595 176.300 -0.007 0.000 1.100 11 R CA 0.743 56.838 56.100 -0.008 0.000 0.980 11 R CB -0.583 29.708 30.300 -0.015 0.000 0.875 11 R HN 0.411 nan 8.270 nan 0.000 0.445 12 L N 0.609 121.827 121.223 -0.007 0.000 2.093 12 L HA -0.163 4.180 4.340 0.004 0.000 0.208 12 L C 1.735 178.605 176.870 0.001 0.000 1.085 12 L CA 1.134 55.971 54.840 -0.005 0.000 0.755 12 L CB -0.450 41.605 42.059 -0.006 0.000 0.904 12 L HN 0.042 nan 8.230 nan 0.000 0.435 13 D N 0.187 120.587 120.400 0.001 0.000 2.117 13 D HA -0.193 4.449 4.640 0.004 0.000 0.197 13 D C 2.051 178.354 176.300 0.005 0.000 0.987 13 D CA 1.064 55.065 54.000 0.003 0.000 0.829 13 D CB -0.159 40.642 40.800 0.001 0.000 0.961 13 D HN 0.130 nan 8.370 nan 0.000 0.460 14 L N 0.973 122.198 121.223 0.004 0.000 2.046 14 L HA -0.081 4.262 4.340 0.004 0.000 0.208 14 L C 2.115 178.992 176.870 0.011 0.000 1.077 14 L CA 1.802 56.645 54.840 0.006 0.000 0.747 14 L CB -0.866 41.195 42.059 0.004 0.000 0.896 14 L HN -0.018 nan 8.230 nan 0.000 0.432 15 A N -0.575 122.252 122.820 0.012 0.000 1.917 15 A HA -0.262 4.061 4.320 0.004 0.000 0.219 15 A C 2.002 179.604 177.584 0.031 0.000 1.182 15 A CA 2.068 54.119 52.037 0.024 0.000 0.633 15 A CB -0.951 18.059 19.000 0.017 0.000 0.819 15 A HN 0.573 nan 8.150 nan 0.000 0.448 16 D N 0.043 120.456 120.400 0.022 0.000 2.117 16 D HA -0.078 4.564 4.640 0.004 0.000 0.197 16 D C 2.240 178.550 176.300 0.017 0.000 0.987 16 D CA 1.577 55.590 54.000 0.021 0.000 0.829 16 D CB -0.526 40.283 40.800 0.014 0.000 0.961 16 D HN 0.451 nan 8.370 nan 0.000 0.460 17 A N 0.797 123.624 122.820 0.012 0.000 1.902 17 A HA -0.136 4.186 4.320 0.004 0.000 0.217 17 A C 2.402 179.990 177.584 0.007 0.000 1.181 17 A CA 0.883 52.925 52.037 0.007 0.000 0.623 17 A CB -0.718 18.285 19.000 0.006 0.000 0.818 17 A HN 0.184 nan 8.150 nan 0.000 0.443 18 I N -0.291 120.287 120.570 0.014 0.000 2.226 18 I HA -0.259 3.914 4.170 0.004 0.000 0.245 18 I C 2.326 178.447 176.117 0.007 0.000 1.100 18 I CA 1.114 62.422 61.300 0.014 0.000 1.374 18 I CB -0.289 37.731 38.000 0.034 0.000 1.057 18 I HN 0.301 nan 8.210 nan 0.000 0.413 19 L N -0.216 121.022 121.223 0.024 0.000 2.083 19 L HA -0.222 4.121 4.340 0.004 0.000 0.209 19 L C 2.542 179.405 176.870 -0.012 0.000 1.083 19 L CA 0.863 55.712 54.840 0.016 0.000 0.752 19 L CB -0.507 41.584 42.059 0.055 0.000 0.899 19 L HN 0.302 nan 8.230 nan 0.000 0.433 20 L N -0.705 120.516 121.223 -0.005 0.000 2.027 20 L HA -0.180 4.163 4.340 0.004 0.000 0.206 20 L C 2.755 179.612 176.870 -0.021 0.000 1.074 20 L CA 1.947 56.781 54.840 -0.010 0.000 0.745 20 L CB -0.588 41.468 42.059 -0.004 0.000 0.898 20 L HN 0.159 nan 8.230 nan 0.000 0.433 21 S N -0.599 115.088 115.700 -0.021 0.000 2.359 21 S HA -0.311 4.161 4.470 0.004 0.000 0.224 21 S C 2.239 176.811 174.600 -0.046 0.000 1.035 21 S CA 1.913 60.097 58.200 -0.027 0.000 1.018 21 S CB -0.419 62.768 63.200 -0.020 0.000 0.876 21 S HN 0.547 nan 8.310 nan 0.000 0.448 22 K N 0.504 120.864 120.400 -0.067 0.000 2.032 22 K HA -0.095 4.228 4.320 0.004 0.000 0.209 22 K C 2.179 178.714 176.600 -0.109 0.000 1.048 22 K CA 1.401 57.618 56.287 -0.117 0.000 0.927 22 K CB -0.590 31.793 32.500 -0.195 0.000 0.712 22 K HN 0.417 nan 8.250 nan 0.000 0.441 23 A N 1.276 124.047 122.820 -0.082 0.000 1.873 23 A HA -0.155 4.168 4.320 0.004 0.000 0.215 23 A C 1.916 179.472 177.584 -0.046 0.000 1.186 23 A CA 1.688 53.688 52.037 -0.062 0.000 0.616 23 A CB -0.375 18.602 19.000 -0.039 0.000 0.823 23 A HN 0.331 nan 8.150 nan 0.000 0.442 24 K N -0.252 120.126 120.400 -0.037 0.000 2.147 24 K HA -0.118 4.205 4.320 0.004 0.000 0.205 24 K C 1.605 178.186 176.600 -0.031 0.000 1.049 24 K CA 1.627 57.897 56.287 -0.028 0.000 0.936 24 K CB -0.119 32.368 32.500 -0.022 0.000 0.722 24 K HN 0.387 nan 8.250 nan 0.000 0.446 25 K N 0.465 120.840 120.400 -0.040 0.000 2.444 25 K HA -0.041 4.282 4.320 0.004 0.000 0.193 25 K C -0.232 176.340 176.600 -0.047 0.000 1.024 25 K CA 0.200 56.463 56.287 -0.040 0.000 1.077 25 K CB 0.315 32.789 32.500 -0.042 0.000 0.833 25 K HN 0.018 nan 8.250 nan 0.000 0.517 26 D N 0.884 121.251 120.400 -0.054 0.000 2.723 26 D HA -0.166 4.477 4.640 0.004 0.000 0.236 26 D C -1.141 175.115 176.300 -0.072 0.000 1.138 26 D CA 0.415 54.380 54.000 -0.057 0.000 0.676 26 D CB -0.700 40.078 40.800 -0.038 0.000 1.069 26 D HN -0.060 nan 8.370 nan 0.000 0.430 27 L N 0.393 121.553 121.223 -0.105 0.000 2.379 27 L HA 0.517 4.860 4.340 0.004 0.000 0.269 27 L C 1.122 177.881 176.870 -0.185 0.000 1.084 27 L CA -0.531 54.235 54.840 -0.124 0.000 0.802 27 L CB 1.370 43.349 42.059 -0.132 0.000 1.175 27 L HN 0.257 nan 8.230 nan 0.000 0.448 28 S N 0.384 115.996 115.700 -0.146 0.000 2.651 28 S HA 0.425 4.898 4.470 0.004 0.000 0.291 28 S C 1.052 175.549 174.600 -0.171 0.000 1.141 28 S CA -0.486 57.621 58.200 -0.155 0.000 1.027 28 S CB 0.482 63.663 63.200 -0.030 0.000 1.043 28 S HN 0.377 nan 8.310 nan 0.000 0.530 29 F N 0.931 120.884 119.950 0.005 0.000 2.216 29 F HA -0.011 4.518 4.527 0.005 0.000 0.300 29 F C 2.772 178.577 175.800 0.008 0.000 1.085 29 F CA 1.235 59.238 58.000 0.004 0.000 1.326 29 F CB -0.617 38.383 39.000 0.001 0.000 1.027 29 F HN 0.787 nan 8.300 nan 0.000 0.497 30 A N 0.319 123.244 122.820 0.175 0.000 1.877 30 A HA -0.216 4.107 4.320 0.004 0.000 0.216 30 A C 2.063 179.687 177.584 0.068 0.000 1.186 30 A CA 1.878 53.978 52.037 0.106 0.000 0.620 30 A CB -0.772 18.275 19.000 0.078 0.000 0.822 30 A HN 0.422 nan 8.150 nan 0.000 0.443 31 E N -0.359 119.864 120.200 0.039 0.000 2.110 31 E HA -0.152 4.200 4.350 0.004 0.000 0.193 31 E C 1.857 178.470 176.600 0.023 0.000 0.988 31 E CA 1.231 57.642 56.400 0.018 0.000 0.804 31 E CB -0.315 29.381 29.700 -0.007 0.000 0.745 31 E HN 0.700 nan 8.360 nan 0.000 0.458 32 I N 1.046 121.632 120.570 0.027 0.000 2.226 32 I HA -0.250 3.923 4.170 0.004 0.000 0.245 32 I C 2.420 178.576 176.117 0.064 0.000 1.100 32 I CA 1.038 62.361 61.300 0.038 0.000 1.374 32 I CB -0.172 37.853 38.000 0.042 0.000 1.057 32 I HN 0.083 nan 8.210 nan 0.000 0.413 33 A N -0.439 122.433 122.820 0.087 0.000 2.067 33 A HA -0.146 4.176 4.320 0.004 0.000 0.217 33 A C 0.964 178.584 177.584 0.060 0.000 1.156 33 A CA 0.342 52.430 52.037 0.085 0.000 0.683 33 A CB -0.645 18.414 19.000 0.098 0.000 0.808 33 A HN 0.426 nan 8.150 nan 0.000 0.455 34 D N -1.236 119.192 120.400 0.048 0.000 2.487 34 D HA 0.357 5.000 4.640 0.004 0.000 0.243 34 D C 1.224 177.541 176.300 0.029 0.000 1.154 34 D CA 1.582 55.603 54.000 0.034 0.000 0.876 34 D CB 0.098 40.914 40.800 0.027 0.000 1.161 34 D HN 0.491 nan 8.370 nan 0.000 0.478 35 G N 2.431 111.246 108.800 0.024 0.000 2.194 35 G HA2 -0.330 3.633 3.960 0.004 0.000 0.236 35 G HA3 -0.330 3.633 3.960 0.004 0.000 0.236 35 G C 1.121 176.034 174.900 0.023 0.000 0.987 35 G CA 0.667 45.779 45.100 0.020 0.000 0.635 35 G HN 0.760 nan 8.290 nan 0.000 0.520 36 T N -1.838 112.735 114.554 0.032 0.000 3.067 36 T HA 0.410 4.762 4.350 0.004 0.000 0.257 36 T C 2.558 177.274 174.700 0.026 0.000 1.105 36 T CA 1.808 63.931 62.100 0.037 0.000 1.104 36 T CB 0.152 69.057 68.868 0.061 0.000 0.925 36 T HN 2.216 nan 8.240 nan 0.000 0.498 37 G N 1.114 109.925 108.800 0.019 0.000 2.179 37 G HA2 -0.201 3.761 3.960 0.004 0.000 0.260 37 G HA3 -0.201 3.761 3.960 0.004 0.000 0.260 37 G C -0.097 174.801 174.900 -0.003 0.000 0.977 37 G CA 0.381 45.483 45.100 0.004 0.000 0.641 37 G HN 0.642 nan 8.290 nan 0.000 0.533 38 L N 0.258 121.493 121.223 0.020 0.000 2.333 38 L HA 0.809 5.152 4.340 0.004 0.000 0.269 38 L C 0.950 177.856 176.870 0.060 0.000 1.010 38 L CA -0.823 54.032 54.840 0.024 0.000 0.818 38 L CB 1.883 43.991 42.059 0.082 0.000 1.306 38 L HN 0.253 nan 8.230 nan 0.000 0.430 39 A N 0.898 123.753 122.820 0.058 0.000 2.498 39 A HA 0.105 4.427 4.320 0.004 0.000 0.239 39 A C 1.203 178.846 177.584 0.099 0.000 1.068 39 A CA -0.002 52.073 52.037 0.063 0.000 0.766 39 A CB 0.127 19.156 19.000 0.047 0.000 1.003 39 A HN 0.974 nan 8.150 nan 0.000 0.497 40 E N 2.309 122.548 120.200 0.065 0.000 2.160 40 E HA -0.199 4.153 4.350 0.004 0.000 0.195 40 E C 1.657 178.272 176.600 0.025 0.000 0.991 40 E CA 1.560 57.997 56.400 0.061 0.000 0.810 40 E CB -0.313 29.420 29.700 0.056 0.000 0.742 40 E HN 0.664 nan 8.360 nan 0.000 0.466 41 A N 0.723 123.555 122.820 0.019 0.000 1.929 41 A HA -0.063 4.260 4.320 0.004 0.000 0.216 41 A C 1.971 179.555 177.584 0.000 0.000 1.176 41 A CA 1.060 53.083 52.037 -0.023 0.000 0.628 41 A CB -0.741 18.247 19.000 -0.020 0.000 0.816 41 A HN 0.425 nan 8.150 nan 0.000 0.444 42 F N 0.546 120.469 119.950 -0.044 0.000 2.128 42 F HA -0.104 4.426 4.527 0.005 0.000 0.295 42 F C 2.201 177.989 175.800 -0.021 0.000 1.100 42 F CA 1.855 59.838 58.000 -0.029 0.000 1.260 42 F CB -0.139 38.849 39.000 -0.020 0.000 1.009 42 F HN 0.022 nan 8.300 nan 0.000 0.476 43 V N -0.252 119.717 119.914 0.091 0.000 2.358 43 V HA -0.288 3.835 4.120 0.004 0.000 0.246 43 V C 2.298 178.353 176.094 -0.066 0.000 1.047 43 V CA 2.334 64.653 62.300 0.031 0.000 1.035 43 V CB -1.170 30.725 31.823 0.120 0.000 0.658 43 V HN 0.406 nan 8.190 nan 0.000 0.452 44 T N 0.606 115.111 114.554 -0.082 0.000 2.708 44 T HA -0.184 4.168 4.350 0.004 0.000 0.266 44 T C 2.108 176.670 174.700 -0.231 0.000 1.037 44 T CA 1.722 63.706 62.100 -0.193 0.000 1.146 44 T CB -0.494 68.127 68.868 -0.411 0.000 0.865 44 T HN 0.570 nan 8.240 nan 0.000 0.435 45 A N 1.508 124.175 122.820 -0.255 0.000 1.908 45 A HA 0.051 4.374 4.320 0.004 0.000 0.218 45 A C 2.644 180.070 177.584 -0.264 0.000 1.181 45 A CA 2.031 53.913 52.037 -0.258 0.000 0.627 45 A CB -1.153 17.688 19.000 -0.265 0.000 0.818 45 A HN 0.526 nan 8.150 nan 0.000 0.445 46 A N -0.162 122.449 122.820 -0.348 0.000 1.877 46 A HA -0.059 4.264 4.320 0.004 0.000 0.216 46 A C 2.147 179.659 177.584 -0.120 0.000 1.186 46 A CA 1.508 53.388 52.037 -0.262 0.000 0.620 46 A CB -0.668 18.162 19.000 -0.283 0.000 0.822 46 A HN 0.492 nan 8.150 nan 0.000 0.443 47 L N -0.652 120.529 121.223 -0.070 0.000 2.079 47 L HA -0.154 4.189 4.340 0.004 0.000 0.210 47 L C 1.850 178.719 176.870 -0.002 0.000 1.081 47 L CA 0.907 55.751 54.840 0.007 0.000 0.752 47 L CB -0.525 41.598 42.059 0.106 0.000 0.896 47 L HN 0.355 nan 8.230 nan 0.000 0.433 48 L N -0.287 120.908 121.223 -0.047 0.000 2.612 48 L HA 0.175 4.517 4.340 0.004 0.000 0.230 48 L C 1.346 178.184 176.870 -0.054 0.000 1.140 48 L CA 0.463 55.275 54.840 -0.046 0.000 0.896 48 L CB -0.446 41.562 42.059 -0.086 0.000 1.065 48 L HN 0.488 nan 8.230 nan 0.000 0.447 49 G N -0.202 108.561 108.800 -0.062 0.000 2.141 49 G HA2 -0.232 3.731 3.960 0.004 0.000 0.242 49 G HA3 -0.232 3.731 3.960 0.004 0.000 0.242 49 G C 0.733 175.591 174.900 -0.071 0.000 0.982 49 G CA -0.021 45.046 45.100 -0.055 0.000 0.662 49 G HN 0.362 nan 8.290 nan 0.000 0.527 50 Q N -0.781 118.956 119.800 -0.106 0.000 2.217 50 Q HA 0.271 4.614 4.340 0.004 0.000 0.217 50 Q C 0.763 176.680 176.000 -0.138 0.000 0.844 50 Q CA 0.666 56.405 55.803 -0.107 0.000 0.957 50 Q CB 0.871 29.545 28.738 -0.106 0.000 1.127 50 Q HN 0.647 nan 8.270 nan 0.000 0.503 51 Q N -0.588 119.093 119.800 -0.198 0.000 2.511 51 Q HA 0.696 5.038 4.340 0.004 0.000 0.289 51 Q C -1.376 174.526 176.000 -0.164 0.000 1.021 51 Q CA -0.622 55.028 55.803 -0.256 0.000 0.785 51 Q CB 2.096 30.384 28.738 -0.751 0.000 1.472 51 Q HN 0.056 nan 8.270 nan 0.000 0.411 52 A N 1.506 124.302 122.820 -0.040 0.000 2.292 52 A HA 0.691 5.014 4.320 0.004 0.000 0.319 52 A C -0.483 177.173 177.584 0.119 0.000 1.206 52 A CA -0.495 51.562 52.037 0.033 0.000 0.835 52 A CB 0.371 19.412 19.000 0.069 0.000 1.164 52 A HN 0.561 nan 8.150 nan 0.000 0.505 53 L N 3.377 124.651 121.223 0.085 0.000 2.350 53 L HA 0.330 4.672 4.340 0.004 0.000 0.275 53 L C -2.007 174.935 176.870 0.120 0.000 1.099 53 L CA -1.852 53.077 54.840 0.148 0.000 0.808 53 L CB 1.102 43.217 42.059 0.094 0.000 1.149 53 L HN 0.469 nan 8.230 nan 0.000 0.442 54 P HA 0.031 nan 4.420 nan 0.000 0.270 54 P C 0.171 177.504 177.300 0.053 0.000 1.223 54 P CA -0.161 62.981 63.100 0.070 0.000 0.785 54 P CB 0.761 32.491 31.700 0.050 0.000 0.923 55 A N 2.028 124.870 122.820 0.037 0.000 1.892 55 A HA -0.249 4.073 4.320 0.004 0.000 0.218 55 A C 1.756 179.356 177.584 0.028 0.000 1.188 55 A CA 2.130 54.184 52.037 0.029 0.000 0.631 55 A CB -1.396 17.616 19.000 0.021 0.000 0.822 55 A HN 0.513 nan 8.150 nan 0.000 0.447 56 D N -0.074 120.341 120.400 0.025 0.000 2.117 56 D HA -0.071 4.572 4.640 0.004 0.000 0.197 56 D C 2.249 178.567 176.300 0.030 0.000 0.987 56 D CA 1.607 55.620 54.000 0.023 0.000 0.829 56 D CB -0.514 40.297 40.800 0.018 0.000 0.961 56 D HN 0.446 nan 8.370 nan 0.000 0.460 57 A N 1.076 123.920 122.820 0.042 0.000 1.902 57 A HA -0.040 4.282 4.320 0.004 0.000 0.217 57 A C 2.330 179.944 177.584 0.050 0.000 1.181 57 A CA 2.203 54.272 52.037 0.054 0.000 0.623 57 A CB -0.714 18.337 19.000 0.084 0.000 0.818 57 A HN 0.235 nan 8.150 nan 0.000 0.443 58 A N -0.342 122.507 122.820 0.048 0.000 1.933 58 A HA -0.175 4.148 4.320 0.004 0.000 0.218 58 A C 2.261 179.862 177.584 0.028 0.000 1.175 58 A CA 1.612 53.672 52.037 0.038 0.000 0.628 58 A CB -0.441 18.579 19.000 0.034 0.000 0.814 58 A HN 0.548 nan 8.150 nan 0.000 0.444 59 R N -1.396 119.119 120.500 0.025 0.000 2.075 59 R HA -0.027 4.315 4.340 0.004 0.000 0.232 59 R C 2.137 178.448 176.300 0.018 0.000 1.126 59 R CA 1.281 57.392 56.100 0.019 0.000 0.963 59 R CB -0.460 29.850 30.300 0.016 0.000 0.858 59 R HN 0.491 nan 8.270 nan 0.000 0.435 60 L N 0.768 122.004 121.223 0.022 0.000 1.994 60 L HA -0.175 4.167 4.340 0.004 0.000 0.208 60 L C 2.357 179.240 176.870 0.022 0.000 1.071 60 L CA 1.560 56.413 54.840 0.021 0.000 0.745 60 L CB -0.353 41.722 42.059 0.025 0.000 0.892 60 L HN 0.089 nan 8.230 nan 0.000 0.431 61 V N -2.748 117.183 119.914 0.029 0.000 2.515 61 V HA -0.036 4.086 4.120 0.004 0.000 0.250 61 V C 2.279 178.384 176.094 0.018 0.000 1.058 61 V CA 1.633 63.950 62.300 0.028 0.000 1.064 61 V CB -1.847 30.001 31.823 0.041 0.000 0.675 61 V HN 0.431 nan 8.190 nan 0.000 0.461 62 G N -0.033 108.777 108.800 0.017 0.000 2.422 62 G HA2 -0.101 3.862 3.960 0.004 0.000 0.218 62 G HA3 -0.101 3.862 3.960 0.004 0.000 0.218 62 G C 1.721 176.625 174.900 0.007 0.000 1.146 62 G CA 1.166 46.273 45.100 0.012 0.000 0.769 62 G HN 0.880 nan 8.290 nan 0.000 0.547 63 A N 0.994 123.819 122.820 0.008 0.000 1.873 63 A HA 0.025 4.348 4.320 0.004 0.000 0.215 63 A C 2.284 179.868 177.584 0.001 0.000 1.186 63 A CA 1.858 53.898 52.037 0.005 0.000 0.616 63 A CB -0.366 18.638 19.000 0.006 0.000 0.823 63 A HN 0.349 nan 8.150 nan 0.000 0.442 64 K N -0.703 119.698 120.400 0.002 0.000 2.152 64 K HA -0.061 4.261 4.320 0.004 0.000 0.206 64 K C 1.241 177.834 176.600 -0.011 0.000 1.048 64 K CA 1.331 57.615 56.287 -0.005 0.000 0.933 64 K CB -0.271 32.227 32.500 -0.003 0.000 0.721 64 K HN 0.450 nan 8.250 nan 0.000 0.447 65 L N 0.384 121.602 121.223 -0.008 0.000 2.640 65 L HA 0.055 4.398 4.340 0.004 0.000 0.230 65 L C -0.582 176.283 176.870 -0.009 0.000 1.123 65 L CA -0.138 54.694 54.840 -0.013 0.000 0.900 65 L CB 0.236 42.290 42.059 -0.010 0.000 1.146 65 L HN 0.117 nan 8.230 nan 0.000 0.484 66 D N 0.977 121.374 120.400 -0.006 0.000 2.723 66 D HA -0.173 4.470 4.640 0.004 0.000 0.236 66 D C -0.131 176.168 176.300 -0.002 0.000 1.138 66 D CA 0.869 54.866 54.000 -0.004 0.000 0.676 66 D CB -1.178 39.618 40.800 -0.006 0.000 1.069 66 D HN 0.197 nan 8.370 nan 0.000 0.430 67 L N 0.618 121.841 121.223 0.001 0.000 2.395 67 L HA 0.229 4.571 4.340 0.004 0.000 0.269 67 L C 1.339 178.211 176.870 0.003 0.000 1.133 67 L CA -0.734 54.107 54.840 0.002 0.000 0.812 67 L CB 0.591 42.653 42.059 0.005 0.000 1.125 67 L HN 0.032 nan 8.230 nan 0.000 0.452 68 D N 0.715 121.116 120.400 0.003 0.000 2.398 68 D HA -0.005 4.637 4.640 0.004 0.000 0.247 68 D C 0.652 176.954 176.300 0.004 0.000 1.227 68 D CA -0.400 53.601 54.000 0.003 0.000 0.980 68 D CB 0.672 41.473 40.800 0.002 0.000 1.106 68 D HN 0.344 nan 8.370 nan 0.000 0.493 69 E N -0.318 119.885 120.200 0.004 0.000 2.106 69 E HA -0.134 4.219 4.350 0.004 0.000 0.192 69 E C 1.312 177.915 176.600 0.005 0.000 0.984 69 E CA 0.943 57.346 56.400 0.005 0.000 0.806 69 E CB -0.208 29.494 29.700 0.004 0.000 0.750 69 E HN 0.494 nan 8.360 nan 0.000 0.458 70 D N 0.228 120.630 120.400 0.004 0.000 2.117 70 D HA -0.078 4.564 4.640 0.004 0.000 0.197 70 D C 2.004 178.306 176.300 0.005 0.000 0.987 70 D CA 0.990 54.992 54.000 0.004 0.000 0.829 70 D CB -0.189 40.613 40.800 0.003 0.000 0.961 70 D HN -0.017 nan 8.370 nan 0.000 0.460 71 S N -0.090 115.613 115.700 0.005 0.000 2.368 71 S HA -0.045 4.427 4.470 0.004 0.000 0.224 71 S C 2.146 176.751 174.600 0.008 0.000 1.029 71 S CA 0.421 58.625 58.200 0.006 0.000 0.988 71 S CB -0.066 63.137 63.200 0.005 0.000 0.838 71 S HN 0.265 nan 8.310 nan 0.000 0.462 72 I N 0.938 121.513 120.570 0.008 0.000 2.315 72 I HA -0.149 4.023 4.170 0.004 0.000 0.248 72 I C 2.260 178.384 176.117 0.012 0.000 1.117 72 I CA 0.681 61.987 61.300 0.011 0.000 1.404 72 I CB -0.245 37.762 38.000 0.011 0.000 1.071 72 I HN 0.229 nan 8.210 nan 0.000 0.419 73 L N 0.735 121.963 121.223 0.009 0.000 2.017 73 L HA -0.185 4.158 4.340 0.004 0.000 0.208 73 L C 2.314 179.190 176.870 0.009 0.000 1.073 73 L CA 1.826 56.672 54.840 0.009 0.000 0.745 73 L CB -0.474 41.589 42.059 0.007 0.000 0.894 73 L HN 0.122 nan 8.230 nan 0.000 0.432 74 L N -1.134 120.092 121.223 0.007 0.000 2.042 74 L HA -0.272 4.070 4.340 0.004 0.000 0.210 74 L C 2.508 179.380 176.870 0.004 0.000 1.076 74 L CA 1.357 56.199 54.840 0.004 0.000 0.749 74 L CB -0.553 41.508 42.059 0.002 0.000 0.893 74 L HN 0.321 nan 8.230 nan 0.000 0.432 75 L N -0.792 120.434 121.223 0.006 0.000 2.265 75 L HA -0.239 4.103 4.340 0.004 0.000 0.215 75 L C 2.355 179.232 176.870 0.012 0.000 1.117 75 L CA 1.117 55.960 54.840 0.005 0.000 0.782 75 L CB -0.318 41.747 42.059 0.010 0.000 0.914 75 L HN 0.395 nan 8.230 nan 0.000 0.441 76 Q N -1.047 118.763 119.800 0.018 0.000 2.424 76 Q HA 0.099 4.442 4.340 0.004 0.000 0.204 76 Q C 0.483 176.496 176.000 0.022 0.000 0.933 76 Q CA 0.059 55.877 55.803 0.026 0.000 0.929 76 Q CB 0.234 28.987 28.738 0.025 0.000 1.037 76 Q HN 0.466 nan 8.270 nan 0.000 0.511 77 M N 1.260 120.868 119.600 0.013 0.000 2.238 77 M HA 0.092 4.574 4.480 0.004 0.000 0.347 77 M C -0.087 176.219 176.300 0.010 0.000 1.173 77 M CA -0.234 55.072 55.300 0.010 0.000 1.147 77 M CB 0.629 33.232 32.600 0.005 0.000 1.547 77 M HN -0.013 nan 8.290 nan 0.000 0.455 78 I N 5.116 125.694 120.570 0.013 0.000 2.587 78 I HA 0.129 4.301 4.170 0.004 0.000 0.284 78 I C -1.786 174.332 176.117 0.002 0.000 1.134 78 I CA -2.320 58.987 61.300 0.013 0.000 1.410 78 I CB -0.639 37.370 38.000 0.015 0.000 1.392 78 I HN 0.349 nan 8.210 nan 0.000 0.545 79 P HA 0.123 nan 4.420 nan 0.000 0.276 79 P C -0.530 176.763 177.300 -0.012 0.000 1.252 79 P CA -0.737 62.354 63.100 -0.014 0.000 0.802 79 P CB 1.485 33.168 31.700 -0.028 0.000 1.035 80 L N 2.928 124.144 121.223 -0.013 0.000 2.312 80 L HA 0.238 4.580 4.340 0.004 0.000 0.287 80 L C 0.533 177.392 176.870 -0.018 0.000 1.091 80 L CA -0.204 54.629 54.840 -0.013 0.000 0.846 80 L CB -0.802 41.251 42.059 -0.011 0.000 1.219 80 L HN 0.410 nan 8.230 nan 0.000 0.439 81 R N 3.184 123.672 120.500 -0.020 0.000 2.615 81 R HA 0.606 4.949 4.340 0.004 0.000 0.270 81 R C 0.059 176.344 176.300 -0.026 0.000 1.081 81 R CA 0.094 56.178 56.100 -0.027 0.000 1.154 81 R CB 0.881 31.164 30.300 -0.029 0.000 1.063 81 R HN 0.861 nan 8.270 nan 0.000 0.519 82 G N 0.229 109.010 108.800 -0.030 0.000 2.308 82 G HA2 -0.093 3.870 3.960 0.004 0.000 0.182 82 G HA3 -0.093 3.870 3.960 0.004 0.000 0.182 82 G C 0.139 175.023 174.900 -0.027 0.000 1.488 82 G CA -0.455 44.629 45.100 -0.027 0.000 1.144 82 G HN 0.838 nan 8.290 nan 0.000 0.608 83 C N 1.262 120.543 119.300 -0.031 0.000 2.594 83 C HA 0.552 5.015 4.460 0.004 0.000 0.265 83 C C 1.270 176.247 174.990 -0.020 0.000 1.351 83 C CA -0.402 58.598 59.018 -0.030 0.000 1.744 83 C CB -1.211 26.504 27.740 -0.042 0.000 1.890 83 C HN 0.568 nan 8.230 nan 0.000 0.551 84 I N 2.759 123.318 120.570 -0.019 0.000 2.352 84 I HA 0.167 4.340 4.170 0.004 0.000 0.290 84 I C 1.310 177.417 176.117 -0.017 0.000 1.036 84 I CA 0.242 61.533 61.300 -0.016 0.000 1.336 84 I CB 0.833 38.818 38.000 -0.024 0.000 1.407 84 I HN 0.180 nan 8.210 nan 0.000 0.497 85 D N 3.988 124.380 120.400 -0.013 0.000 2.092 85 D HA -0.232 4.410 4.640 0.004 0.000 0.193 85 D C 0.604 176.895 176.300 -0.016 0.000 0.994 85 D CA 1.681 55.674 54.000 -0.012 0.000 0.828 85 D CB 0.263 41.059 40.800 -0.007 0.000 0.963 85 D HN 0.571 nan 8.370 nan 0.000 0.450 86 D N -1.641 118.746 120.400 -0.022 0.000 2.846 86 D HA 0.250 4.892 4.640 0.004 0.000 0.279 86 D C 0.034 176.309 176.300 -0.041 0.000 1.222 86 D CA -0.300 53.685 54.000 -0.025 0.000 0.769 86 D CB -0.163 40.625 40.800 -0.020 0.000 1.299 86 D HN 0.183 nan 8.370 nan 0.000 0.537 87 R N -0.146 120.326 120.500 -0.047 0.000 1.680 87 R HA -0.193 4.149 4.340 0.004 0.000 0.092 87 R C 0.055 176.265 176.300 -0.150 0.000 0.930 87 R CA 1.498 57.558 56.100 -0.067 0.000 1.943 87 R CB -1.248 29.025 30.300 -0.045 0.000 0.490 87 R HN 0.310 nan 8.270 nan 0.000 0.707 88 I N 2.519 122.984 120.570 -0.176 0.000 2.378 88 I HA 0.329 4.502 4.170 0.004 0.000 0.291 88 I C -2.142 173.905 176.117 -0.116 0.000 0.992 88 I CA -2.859 58.253 61.300 -0.313 0.000 1.154 88 I CB 0.873 38.719 38.000 -0.257 0.000 1.315 88 I HN -0.078 nan 8.210 nan 0.000 0.448 89 P HA 0.087 nan 4.420 nan 0.000 0.266 89 P C 1.017 178.388 177.300 0.119 0.000 1.195 89 P CA 0.140 63.285 63.100 0.076 0.000 0.768 89 P CB 0.560 32.355 31.700 0.158 0.000 0.838 90 T N -2.037 112.551 114.554 0.056 0.000 3.044 90 T HA 0.011 4.364 4.350 0.004 0.000 0.255 90 T C 0.505 175.226 174.700 0.035 0.000 1.073 90 T CA 0.180 62.289 62.100 0.015 0.000 1.125 90 T CB -0.471 68.394 68.868 -0.006 0.000 0.908 90 T HN 0.313 nan 8.240 nan 0.000 0.480 91 D N 2.658 123.108 120.400 0.082 0.000 2.348 91 D HA 0.256 4.899 4.640 0.004 0.000 0.253 91 D C -1.609 174.780 176.300 0.149 0.000 1.161 91 D CA -2.195 51.859 54.000 0.090 0.000 0.876 91 D CB 1.535 42.389 40.800 0.091 0.000 1.160 91 D HN -0.055 nan 8.370 nan 0.000 0.459 92 P HA -0.160 nan 4.420 nan 0.000 0.216 92 P C 1.080 178.496 177.300 0.193 0.000 1.153 92 P CA 1.395 64.581 63.100 0.143 0.000 0.858 92 P CB 0.147 31.890 31.700 0.072 0.000 0.789 93 T N -0.930 113.722 114.554 0.162 0.000 2.708 93 T HA -0.150 4.203 4.350 0.004 0.000 0.266 93 T C 1.803 176.685 174.700 0.304 0.000 1.037 93 T CA 1.541 63.757 62.100 0.193 0.000 1.146 93 T CB -0.792 68.175 68.868 0.165 0.000 0.865 93 T HN 0.107 nan 8.240 nan 0.000 0.435 94 M N -0.045 119.720 119.600 0.274 0.000 2.175 94 M HA 0.061 4.544 4.480 0.004 0.000 0.264 94 M C 2.098 178.596 176.300 0.330 0.000 1.063 94 M CA 1.384 56.868 55.300 0.307 0.000 1.119 94 M CB -0.500 32.205 32.600 0.174 0.000 1.377 94 M HN 0.167 nan 8.290 nan 0.000 0.415 95 F N 1.503 121.552 119.950 0.164 0.000 2.161 95 F HA -0.212 4.313 4.527 -0.004 0.000 0.300 95 F C 2.397 178.295 175.800 0.163 0.000 1.089 95 F CA 1.567 59.661 58.000 0.157 0.000 1.282 95 F CB -0.148 38.907 39.000 0.092 0.000 1.010 95 F HN -0.027 nan 8.300 nan 0.000 0.485 96 R N 0.025 120.582 120.500 0.095 0.000 2.105 96 R HA -0.194 4.148 4.340 0.004 0.000 0.239 96 R C 2.152 178.267 176.300 -0.309 0.000 1.135 96 R CA 1.623 57.639 56.100 -0.139 0.000 0.967 96 R CB -1.650 28.504 30.300 -0.243 0.000 0.861 96 R HN 0.372 nan 8.270 nan 0.000 0.442 97 F N -0.764 119.161 119.950 -0.041 0.000 2.186 97 F HA -0.176 4.352 4.527 0.001 0.000 0.299 97 F C 2.367 178.106 175.800 -0.102 0.000 1.090 97 F CA 0.981 58.954 58.000 -0.046 0.000 1.307 97 F CB -0.784 38.212 39.000 -0.006 0.000 1.019 97 F HN 0.010 nan 8.300 nan 0.000 0.489 98 Y N 1.126 121.341 120.300 -0.142 0.000 2.181 98 Y HA -0.249 4.306 4.550 0.008 0.000 0.288 98 Y C 2.459 178.129 175.900 -0.384 0.000 1.146 98 Y CA 1.990 59.912 58.100 -0.296 0.000 1.164 98 Y CB -0.529 37.665 38.460 -0.443 0.000 0.982 98 Y HN 0.174 nan 8.280 nan 0.000 0.515 99 E N -0.221 119.637 120.200 -0.570 0.000 2.110 99 E HA -0.237 4.115 4.350 0.004 0.000 0.193 99 E C 2.101 178.559 176.600 -0.236 0.000 0.988 99 E CA 1.480 57.638 56.400 -0.404 0.000 0.804 99 E CB -0.215 29.367 29.700 -0.198 0.000 0.745 99 E HN 0.565 nan 8.360 nan 0.000 0.458 100 M N 0.249 119.754 119.600 -0.158 0.000 2.144 100 M HA -0.227 4.255 4.480 0.004 0.000 0.260 100 M C 2.130 178.419 176.300 -0.018 0.000 1.067 100 M CA 1.401 56.693 55.300 -0.014 0.000 1.095 100 M CB -0.177 32.427 32.600 0.007 0.000 1.365 100 M HN 0.221 nan 8.290 nan 0.000 0.406 101 L N -1.018 120.105 121.223 -0.166 0.000 2.131 101 L HA -0.132 4.211 4.340 0.004 0.000 0.206 101 L C 2.644 179.359 176.870 -0.258 0.000 1.087 101 L CA 0.678 55.404 54.840 -0.190 0.000 0.767 101 L CB -0.741 41.161 42.059 -0.261 0.000 0.917 101 L HN 0.326 nan 8.230 nan 0.000 0.441 102 Q N -0.141 119.420 119.800 -0.399 0.000 2.170 102 Q HA -0.134 4.208 4.340 0.004 0.000 0.203 102 Q C 2.288 178.173 176.000 -0.193 0.000 0.976 102 Q CA 1.316 56.940 55.803 -0.298 0.000 0.858 102 Q CB -0.013 28.556 28.738 -0.281 0.000 0.907 102 Q HN 0.402 nan 8.270 nan 0.000 0.433 103 V N -1.287 118.509 119.914 -0.197 0.000 2.426 103 V HA -0.137 3.986 4.120 0.004 0.000 0.242 103 V C 1.168 177.020 176.094 -0.402 0.000 1.036 103 V CA 1.247 63.366 62.300 -0.302 0.000 1.044 103 V CB -0.295 31.312 31.823 -0.360 0.000 0.688 103 V HN 0.255 nan 8.190 nan 0.000 0.462 104 Y N 0.377 120.628 120.300 -0.081 0.000 2.467 104 Y HA 0.350 4.902 4.550 0.004 0.000 0.250 104 Y C 2.214 178.076 175.900 -0.063 0.000 1.155 104 Y CA 0.352 58.416 58.100 -0.060 0.000 1.249 104 Y CB 0.104 38.535 38.460 -0.049 0.000 1.146 104 Y HN 0.225 nan 8.280 nan 0.000 0.524 105 G N 0.261 109.073 108.800 0.019 0.000 2.440 105 G HA2 -0.305 3.657 3.960 0.004 0.000 0.218 105 G HA3 -0.305 3.657 3.960 0.004 0.000 0.218 105 G C 1.769 176.668 174.900 -0.002 0.000 1.154 105 G CA 1.845 46.939 45.100 -0.009 0.000 0.767 105 G HN 0.422 nan 8.290 nan 0.000 0.552 106 T N -1.799 112.751 114.554 -0.007 0.000 2.904 106 T HA -0.055 4.298 4.350 0.004 0.000 0.267 106 T C 2.322 177.034 174.700 0.020 0.000 1.059 106 T CA 1.822 63.923 62.100 0.002 0.000 1.137 106 T CB -0.602 68.263 68.868 -0.004 0.000 0.879 106 T HN 0.143 nan 8.240 nan 0.000 0.467 107 T N 2.554 117.135 114.554 0.045 0.000 2.746 107 T HA 0.084 4.436 4.350 0.004 0.000 0.267 107 T C 1.881 176.616 174.700 0.058 0.000 1.039 107 T CA 1.182 63.331 62.100 0.080 0.000 1.142 107 T CB -0.541 68.438 68.868 0.185 0.000 0.866 107 T HN 0.286 nan 8.240 nan 0.000 0.444 108 L N 0.752 122.007 121.223 0.053 0.000 2.046 108 L HA -0.106 4.236 4.340 0.004 0.000 0.208 108 L C 2.687 179.522 176.870 -0.058 0.000 1.077 108 L CA 1.395 56.238 54.840 0.006 0.000 0.747 108 L CB -0.494 41.567 42.059 0.003 0.000 0.896 108 L HN 0.220 nan 8.230 nan 0.000 0.432 109 K N 0.514 120.867 120.400 -0.077 0.000 2.009 109 K HA -0.246 4.076 4.320 0.004 0.000 0.210 109 K C 2.162 178.632 176.600 -0.217 0.000 1.049 109 K CA 1.666 57.840 56.287 -0.188 0.000 0.929 109 K CB -0.194 32.265 32.500 -0.068 0.000 0.714 109 K HN 0.255 nan 8.250 nan 0.000 0.440 110 A N 1.406 124.204 122.820 -0.037 0.000 1.883 110 A HA -0.156 4.167 4.320 0.004 0.000 0.217 110 A C 2.188 179.787 177.584 0.025 0.000 1.186 110 A CA 1.655 53.712 52.037 0.034 0.000 0.624 110 A CB -0.659 18.370 19.000 0.048 0.000 0.822 110 A HN 0.373 nan 8.150 nan 0.000 0.444 111 L N -0.812 120.417 121.223 0.010 0.000 2.179 111 L HA -0.089 4.253 4.340 0.004 0.000 0.208 111 L C 2.493 179.396 176.870 0.056 0.000 1.096 111 L CA 0.609 55.466 54.840 0.029 0.000 0.779 111 L CB -0.578 41.501 42.059 0.032 0.000 0.922 111 L HN 0.230 nan 8.230 nan 0.000 0.443 112 V N -0.328 119.597 119.914 0.019 0.000 2.287 112 V HA -0.316 3.806 4.120 0.004 0.000 0.248 112 V C 2.588 178.745 176.094 0.105 0.000 1.053 112 V CA 1.787 64.137 62.300 0.083 0.000 1.027 112 V CB -0.763 30.989 31.823 -0.119 0.000 0.646 112 V HN 0.455 nan 8.190 nan 0.000 0.447 113 H N -0.303 118.829 119.070 0.103 0.000 2.387 113 H HA -0.147 4.411 4.556 0.003 0.000 0.299 113 H C 2.317 177.668 175.328 0.039 0.000 1.090 113 H CA 1.823 57.918 56.048 0.080 0.000 1.332 113 H CB -0.158 29.645 29.762 0.068 0.000 1.386 113 H HN 0.595 nan 8.280 nan 0.000 0.516 114 E N 1.174 121.451 120.200 0.127 0.000 2.047 114 E HA -0.123 4.229 4.350 0.004 0.000 0.191 114 E C 1.820 178.393 176.600 -0.046 0.000 0.987 114 E CA 0.884 57.309 56.400 0.040 0.000 0.799 114 E CB 0.217 29.930 29.700 0.023 0.000 0.752 114 E HN 0.328 nan 8.360 nan 0.000 0.449 115 K N -1.135 119.207 120.400 -0.096 0.000 2.167 115 K HA -0.034 4.288 4.320 0.004 0.000 0.203 115 K C 1.389 177.619 176.600 -0.616 0.000 1.052 115 K CA 1.064 57.138 56.287 -0.356 0.000 0.956 115 K CB 0.152 32.376 32.500 -0.460 0.000 0.735 115 K HN 0.145 nan 8.250 nan 0.000 0.451 116 F N -1.088 118.690 119.950 -0.286 0.000 2.537 116 F HA 0.298 4.828 4.527 0.005 0.000 0.275 116 F C 1.090 176.584 175.800 -0.510 0.000 0.947 116 F CA 0.318 57.924 58.000 -0.656 0.000 1.238 116 F CB 0.857 39.078 39.000 -1.297 0.000 1.071 116 F HN 0.077 nan 8.300 nan 0.000 0.749 117 G N -0.168 108.630 108.800 -0.002 0.000 2.325 117 G HA2 0.028 3.990 3.960 0.004 0.000 0.285 117 G HA3 0.028 3.990 3.960 0.004 0.000 0.285 117 G C -1.905 173.226 174.900 0.385 0.000 1.303 117 G CA -0.966 44.255 45.100 0.202 0.000 0.970 117 G HN -0.027 nan 8.290 nan 0.000 0.490 118 D N 0.425 120.975 120.400 0.249 0.000 2.443 118 D HA 0.561 5.203 4.640 0.004 0.000 0.239 118 D C 0.989 177.501 176.300 0.354 0.000 1.136 118 D CA 2.428 56.514 54.000 0.144 0.000 0.879 118 D CB 0.856 41.654 40.800 -0.004 0.000 1.195 118 D HN 1.872 nan 8.370 nan 0.000 0.443 119 G N 1.223 110.226 108.800 0.338 0.000 2.265 119 G HA2 0.129 4.092 3.960 0.004 0.000 0.246 119 G HA3 0.129 4.092 3.960 0.004 0.000 0.246 119 G C -0.861 174.203 174.900 0.274 0.000 1.299 119 G CA -0.195 45.048 45.100 0.238 0.000 1.117 119 G HN 0.897 nan 8.290 nan 0.000 0.485 120 I N -2.562 118.100 120.570 0.154 0.000 3.095 120 I HA 0.805 4.977 4.170 0.004 0.000 0.310 120 I C -0.771 175.376 176.117 0.049 0.000 1.196 120 I CA -1.607 59.739 61.300 0.077 0.000 0.985 120 I CB 2.108 40.113 38.000 0.008 0.000 1.250 120 I HN 0.449 nan 8.210 nan 0.000 0.446 121 I N 2.435 122.983 120.570 -0.038 0.000 2.315 121 I HA 0.245 4.417 4.170 0.004 0.000 0.291 121 I C 0.735 176.817 176.117 -0.059 0.000 1.006 121 I CA 0.034 61.286 61.300 -0.080 0.000 1.265 121 I CB 1.052 38.975 38.000 -0.129 0.000 1.387 121 I HN 0.724 nan 8.210 nan 0.000 0.475 122 S N 4.495 120.176 115.700 -0.031 0.000 2.549 122 S HA 0.264 4.737 4.470 0.004 0.000 0.286 122 S C 1.059 175.606 174.600 -0.089 0.000 1.314 122 S CA -0.039 58.141 58.200 -0.034 0.000 1.062 122 S CB 0.664 63.870 63.200 0.011 0.000 0.865 122 S HN 0.737 nan 8.310 nan 0.000 0.498 123 A N 5.128 127.826 122.820 -0.204 0.000 2.307 123 A HA 0.277 4.599 4.320 0.004 0.000 0.218 123 A C 1.224 178.705 177.584 -0.172 0.000 1.228 123 A CA -0.041 51.726 52.037 -0.451 0.000 0.857 123 A CB -0.175 18.577 19.000 -0.413 0.000 0.897 123 A HN 0.760 nan 8.150 nan 0.000 0.495 124 I N -1.089 119.484 120.570 0.006 0.000 3.366 124 I HA 0.085 4.257 4.170 0.004 0.000 0.267 124 I C 0.412 176.609 176.117 0.134 0.000 1.149 124 I CA 0.461 61.802 61.300 0.069 0.000 1.436 124 I CB -0.944 37.069 38.000 0.020 0.000 1.379 124 I HN 0.272 nan 8.210 nan 0.000 0.460 125 N N 2.281 121.046 118.700 0.109 0.000 2.605 125 N HA 0.082 4.825 4.740 0.004 0.000 0.258 125 N C -1.477 174.146 175.510 0.189 0.000 1.156 125 N CA 0.153 53.266 53.050 0.104 0.000 1.008 125 N CB -0.476 38.041 38.487 0.051 0.000 1.354 125 N HN 0.050 nan 8.380 nan 0.000 0.509 126 F N 2.362 122.307 119.950 -0.009 0.000 2.654 126 F HA 0.361 4.892 4.527 0.007 0.000 0.314 126 F C -1.598 174.204 175.800 0.003 0.000 1.116 126 F CA -0.858 57.138 58.000 -0.007 0.000 1.017 126 F CB 0.983 39.978 39.000 -0.009 0.000 1.285 126 F HN 0.277 nan 8.300 nan 0.000 0.448 127 K N 5.636 125.508 120.400 -0.880 0.000 2.480 127 K HA 0.853 5.175 4.320 0.004 0.000 0.258 127 K C -2.333 173.653 176.600 -1.022 0.000 0.990 127 K CA -1.117 54.737 56.287 -0.721 0.000 0.857 127 K CB 3.102 35.412 32.500 -0.317 0.000 1.384 127 K HN 0.822 nan 8.250 nan 0.000 0.446 128 L N 1.326 122.243 121.223 -0.510 0.000 2.408 128 L HA 0.554 4.897 4.340 0.004 0.000 0.268 128 L C -1.972 174.811 176.870 -0.146 0.000 0.986 128 L CA -0.209 54.457 54.840 -0.290 0.000 0.820 128 L CB 1.947 43.954 42.059 -0.086 0.000 1.303 128 L HN 1.012 nan 8.230 nan 0.000 0.411 129 D N 3.391 123.730 120.400 -0.101 0.000 2.661 129 D HA 0.411 5.053 4.640 0.004 0.000 0.228 129 D C -1.624 174.656 176.300 -0.033 0.000 1.210 129 D CA -0.450 53.515 54.000 -0.059 0.000 0.826 129 D CB 2.540 43.310 40.800 -0.051 0.000 1.542 129 D HN 0.337 nan 8.370 nan 0.000 0.447 130 V N 1.270 121.172 119.914 -0.020 0.000 2.409 130 V HA 0.402 4.525 4.120 0.004 0.000 0.291 130 V C -0.122 175.978 176.094 0.011 0.000 1.020 130 V CA -0.683 61.618 62.300 0.002 0.000 0.848 130 V CB 1.464 33.286 31.823 -0.001 0.000 0.990 130 V HN 0.412 nan 8.190 nan 0.000 0.430 131 K N 3.486 123.897 120.400 0.019 0.000 2.316 131 K HA 0.522 4.844 4.320 0.004 0.000 0.251 131 K C -0.660 175.957 176.600 0.027 0.000 0.934 131 K CA -0.881 55.417 56.287 0.019 0.000 0.802 131 K CB 3.001 35.508 32.500 0.012 0.000 1.171 131 K HN 0.646 nan 8.250 nan 0.000 0.426 132 K N 1.558 121.974 120.400 0.026 0.000 2.156 132 K HA 0.442 4.764 4.320 0.004 0.000 0.271 132 K C -0.563 176.050 176.600 0.021 0.000 0.995 132 K CA -0.594 55.710 56.287 0.028 0.000 0.890 132 K CB 0.983 33.502 32.500 0.030 0.000 1.073 132 K HN 0.440 nan 8.250 nan 0.000 0.454 133 V N 0.171 120.097 119.914 0.020 0.000 3.087 133 V HA 0.751 4.873 4.120 0.004 0.000 0.306 133 V C -0.548 175.555 176.094 0.014 0.000 1.187 133 V CA -1.162 61.147 62.300 0.015 0.000 0.999 133 V CB 1.254 33.085 31.823 0.012 0.000 1.049 133 V HN 0.926 nan 8.190 nan 0.000 0.431 134 A N 1.710 124.537 122.820 0.012 0.000 2.462 134 A HA 0.439 4.761 4.320 0.004 0.000 0.243 134 A C 0.114 177.703 177.584 0.009 0.000 1.076 134 A CA 0.257 52.301 52.037 0.011 0.000 0.773 134 A CB 0.083 19.088 19.000 0.009 0.000 1.010 134 A HN 1.055 nan 8.150 nan 0.000 0.493 135 D N 2.203 122.608 120.400 0.009 0.000 2.277 135 D HA 0.303 4.946 4.640 0.004 0.000 0.249 135 D C -1.674 174.630 176.300 0.006 0.000 1.134 135 D CA -1.762 52.243 54.000 0.008 0.000 0.863 135 D CB 1.335 42.140 40.800 0.008 0.000 1.143 135 D HN 0.136 nan 8.370 nan 0.000 0.458 136 P HA -0.101 nan 4.420 nan 0.000 0.221 136 P C 0.314 177.617 177.300 0.005 0.000 1.145 136 P CA 1.039 64.142 63.100 0.004 0.000 0.795 136 P CB 0.256 31.958 31.700 0.003 0.000 0.775 137 E N -1.008 119.195 120.200 0.005 0.000 2.489 137 E HA 0.313 4.665 4.350 0.004 0.000 0.193 137 E C 0.687 177.290 176.600 0.006 0.000 1.057 137 E CA 0.160 56.563 56.400 0.005 0.000 0.866 137 E CB -0.066 29.637 29.700 0.005 0.000 0.916 137 E HN 0.121 nan 8.360 nan 0.000 0.500 138 G N 0.124 108.928 108.800 0.006 0.000 2.885 138 G HA2 0.267 4.229 3.960 0.004 0.000 0.685 138 G HA3 0.267 4.229 3.960 0.004 0.000 0.685 138 G C 0.144 175.049 174.900 0.008 0.000 1.216 138 G CA -0.560 44.544 45.100 0.007 0.000 0.790 138 G HN 0.573 nan 8.290 nan 0.000 0.631 139 G N 0.941 109.747 108.800 0.009 0.000 2.568 139 G HA2 0.350 4.312 3.960 0.004 0.000 0.222 139 G HA3 0.350 4.312 3.960 0.004 0.000 0.222 139 G C -0.408 174.499 174.900 0.012 0.000 1.321 139 G CA 0.414 45.521 45.100 0.011 0.000 0.893 139 G HN 1.590 nan 8.290 nan 0.000 0.569 140 E N 0.364 120.573 120.200 0.015 0.000 2.317 140 E HA 0.678 5.030 4.350 0.004 0.000 0.270 140 E C -0.083 176.528 176.600 0.018 0.000 0.885 140 E CA -0.769 55.641 56.400 0.017 0.000 0.760 140 E CB 2.338 32.050 29.700 0.021 0.000 1.227 140 E HN 0.652 nan 8.360 nan 0.000 0.434 141 R N 0.233 120.745 120.500 0.019 0.000 2.795 141 R HA 0.734 5.076 4.340 0.004 0.000 0.275 141 R C -0.913 175.405 176.300 0.030 0.000 0.981 141 R CA -1.011 55.101 56.100 0.021 0.000 0.917 141 R CB 2.200 32.509 30.300 0.014 0.000 1.202 141 R HN 0.533 nan 8.270 nan 0.000 0.469 142 A N 1.688 124.532 122.820 0.040 0.000 2.304 142 A HA 0.530 4.852 4.320 0.004 0.000 0.323 142 A C -0.499 177.116 177.584 0.052 0.000 1.195 142 A CA -0.611 51.460 52.037 0.057 0.000 0.826 142 A CB 1.098 20.156 19.000 0.097 0.000 1.184 142 A HN 0.376 nan 8.150 nan 0.000 0.496 143 V N 4.145 124.085 119.914 0.044 0.000 2.328 143 V HA 0.329 4.451 4.120 0.004 0.000 0.278 143 V C -0.572 175.548 176.094 0.044 0.000 1.021 143 V CA -0.042 62.280 62.300 0.036 0.000 0.838 143 V CB 0.652 32.486 31.823 0.018 0.000 0.999 143 V HN 0.698 nan 8.190 nan 0.000 0.447 144 I N 4.058 124.667 120.570 0.065 0.000 2.355 144 I HA 0.387 4.560 4.170 0.004 0.000 0.288 144 I C 0.420 176.561 176.117 0.040 0.000 0.999 144 I CA 0.254 61.592 61.300 0.064 0.000 1.163 144 I CB 1.935 40.015 38.000 0.133 0.000 1.316 144 I HN 0.494 nan 8.210 nan 0.000 0.454 145 T N 7.443 122.000 114.554 0.004 0.000 2.756 145 T HA 0.541 4.894 4.350 0.004 0.000 0.290 145 T C -0.098 174.577 174.700 -0.042 0.000 0.985 145 T CA -0.457 61.634 62.100 -0.015 0.000 0.955 145 T CB 0.341 69.188 68.868 -0.036 0.000 0.930 145 T HN 0.245 nan 8.240 nan 0.000 0.451 146 L N 3.806 125.036 121.223 0.012 0.000 2.264 146 L HA 0.515 4.857 4.340 0.004 0.000 0.289 146 L C -0.006 176.864 176.870 0.000 0.000 1.044 146 L CA -0.730 54.147 54.840 0.062 0.000 0.807 146 L CB 0.790 43.002 42.059 0.254 0.000 1.192 146 L HN 0.528 nan 8.230 nan 0.000 0.425 147 D N 3.140 123.406 120.400 -0.224 0.000 2.440 147 D HA 0.539 5.181 4.640 0.004 0.000 0.252 147 D C -0.385 175.874 176.300 -0.069 0.000 1.180 147 D CA -0.154 53.770 54.000 -0.128 0.000 0.894 147 D CB 1.736 42.434 40.800 -0.170 0.000 1.111 147 D HN 0.586 nan 8.370 nan 0.000 0.544 148 G N 1.996 110.872 108.800 0.126 0.000 2.519 148 G HA2 0.456 4.418 3.960 0.004 0.000 0.307 148 G HA3 0.456 4.418 3.960 0.004 0.000 0.307 148 G C -0.763 174.182 174.900 0.075 0.000 1.266 148 G CA -0.890 44.339 45.100 0.215 0.000 0.970 148 G HN 0.316 nan 8.290 nan 0.000 0.481 149 K N 0.355 120.797 120.400 0.071 0.000 2.368 149 K HA 0.240 4.562 4.320 0.004 0.000 0.282 149 K C -0.597 176.011 176.600 0.013 0.000 1.035 149 K CA -0.531 55.781 56.287 0.041 0.000 0.973 149 K CB 0.262 32.780 32.500 0.031 0.000 0.957 149 K HN 0.432 nan 8.250 nan 0.000 0.474 150 Y N 5.779 125.998 120.300 -0.136 0.000 2.496 150 Y HA 0.236 4.788 4.550 0.003 0.000 0.334 150 Y C -0.985 174.887 175.900 -0.047 0.000 1.080 150 Y CA -0.402 57.587 58.100 -0.185 0.000 1.355 150 Y CB 0.325 38.665 38.460 -0.201 0.000 1.193 150 Y HN 0.392 nan 8.280 nan 0.000 0.523 151 L N 10.195 131.123 121.223 -0.492 0.000 2.298 151 L HA 0.396 4.738 4.340 0.004 0.000 0.284 151 L C -2.337 174.076 176.870 -0.761 0.000 1.013 151 L CA -2.046 52.477 54.840 -0.528 0.000 0.824 151 L CB 1.700 43.624 42.059 -0.225 0.000 1.221 151 L HN 0.544 nan 8.230 nan 0.000 0.418 152 P HA 0.105 nan 4.420 nan 0.000 0.274 152 P C -0.428 176.796 177.300 -0.128 0.000 1.231 152 P CA -0.215 62.614 63.100 -0.452 0.000 0.790 152 P CB 1.145 32.716 31.700 -0.215 0.000 0.951 153 T N 3.447 118.007 114.554 0.010 0.000 2.733 153 T HA 0.277 4.629 4.350 0.004 0.000 0.294 153 T C 0.103 174.845 174.700 0.070 0.000 0.956 153 T CA -0.291 61.837 62.100 0.047 0.000 0.987 153 T CB 0.210 69.117 68.868 0.065 0.000 0.920 153 T HN 0.264 nan 8.240 nan 0.000 0.470 154 K N 3.520 123.971 120.400 0.084 0.000 2.259 154 K HA 0.559 4.881 4.320 0.004 0.000 0.249 154 K C -2.356 174.329 176.600 0.143 0.000 0.942 154 K CA -1.983 54.362 56.287 0.096 0.000 0.816 154 K CB 1.284 33.834 32.500 0.084 0.000 1.155 154 K HN 0.326 nan 8.250 nan 0.000 0.428 155 P HA 0.126 nan 4.420 nan 0.000 0.270 155 P C -0.959 176.419 177.300 0.131 0.000 1.223 155 P CA -0.162 62.950 63.100 0.019 0.000 0.785 155 P CB 0.273 31.951 31.700 -0.038 0.000 0.923 156 F N 0.000 119.949 119.950 -0.001 0.000 2.286 156 F HA 0.000 4.529 4.527 0.003 0.000 0.279 156 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 156 F CB 0.000 38.998 39.000 -0.004 0.000 1.145 156 F HN 0.000 nan 8.300 nan 0.000 0.574