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 1yvi_1_A DATA FIRST_RESID 1 DATA SEQUENCE SAAAALRDQL TALLSSMFSQ GLVDEQFQQL QMLQDXXXTP GFVSEVVTLF DATA SEQUENCE CDDADRIINE IATLLEQPVV NFDKVDAYVH QLKGSSASVG AQKVKFTCMQ DATA SEQUENCE FRQFCQDKSR DGCLMALAVV RNDFYDLRNK FQTMLQLEQQ IQA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.606 174.600 0.010 0.000 1.055 1 S CA 0.000 58.205 58.200 0.009 0.000 1.107 1 S CB 0.000 63.205 63.200 0.008 0.000 0.593 2 A N 1.273 124.099 122.820 0.010 0.000 1.883 2 A HA 0.269 4.587 4.320 -0.002 0.000 0.217 2 A C 2.369 179.961 177.584 0.013 0.000 1.186 2 A CA 2.492 54.536 52.037 0.011 0.000 0.624 2 A CB -1.678 17.328 19.000 0.011 0.000 0.822 2 A HN 1.819 nan 8.150 nan 0.000 0.444 3 A N -0.155 122.673 122.820 0.013 0.000 1.883 3 A HA 0.118 4.436 4.320 -0.002 0.000 0.217 3 A C 2.538 180.131 177.584 0.016 0.000 1.186 3 A CA 2.320 54.366 52.037 0.014 0.000 0.624 3 A CB -1.119 17.889 19.000 0.013 0.000 0.822 3 A HN 1.132 nan 8.150 nan 0.000 0.444 4 A N -0.184 122.645 122.820 0.014 0.000 1.908 4 A HA 0.126 4.445 4.320 -0.002 0.000 0.218 4 A C 2.518 180.112 177.584 0.017 0.000 1.181 4 A CA 2.237 54.283 52.037 0.015 0.000 0.627 4 A CB -1.058 17.949 19.000 0.012 0.000 0.818 4 A HN 1.113 nan 8.150 nan 0.000 0.445 5 A N -0.358 122.471 122.820 0.016 0.000 1.902 5 A HA -0.060 4.259 4.320 -0.002 0.000 0.217 5 A C 2.179 179.775 177.584 0.020 0.000 1.181 5 A CA 1.574 53.621 52.037 0.017 0.000 0.623 5 A CB -0.598 18.411 19.000 0.015 0.000 0.818 5 A HN 0.476 nan 8.150 nan 0.000 0.443 6 L N -1.177 120.058 121.223 0.021 0.000 2.056 6 L HA -0.159 4.179 4.340 -0.002 0.000 0.207 6 L C 2.839 179.727 176.870 0.030 0.000 1.078 6 L CA 1.271 56.126 54.840 0.025 0.000 0.749 6 L CB -0.435 41.638 42.059 0.024 0.000 0.901 6 L HN 0.336 nan 8.230 nan 0.000 0.433 7 R N -0.055 120.462 120.500 0.028 0.000 2.091 7 R HA -0.179 4.160 4.340 -0.002 0.000 0.238 7 R C 1.857 178.178 176.300 0.035 0.000 1.136 7 R CA 1.660 57.779 56.100 0.032 0.000 0.959 7 R CB -0.416 29.900 30.300 0.027 0.000 0.856 7 R HN 0.376 nan 8.270 nan 0.000 0.437 8 D N 0.360 120.778 120.400 0.030 0.000 2.149 8 D HA -0.121 4.517 4.640 -0.002 0.000 0.201 8 D C 1.977 178.298 176.300 0.035 0.000 0.972 8 D CA 1.027 55.045 54.000 0.030 0.000 0.835 8 D CB -0.127 40.687 40.800 0.024 0.000 0.966 8 D HN 0.278 nan 8.370 nan 0.000 0.476 9 Q N -0.058 119.762 119.800 0.034 0.000 2.061 9 Q HA -0.162 4.177 4.340 -0.002 0.000 0.204 9 Q C 2.189 178.218 176.000 0.048 0.000 0.984 9 Q CA 0.867 56.692 55.803 0.036 0.000 0.846 9 Q CB -0.168 28.589 28.738 0.032 0.000 0.902 9 Q HN 0.178 nan 8.270 nan 0.000 0.421 10 L N 0.278 121.534 121.223 0.054 0.000 2.046 10 L HA -0.155 4.183 4.340 -0.002 0.000 0.208 10 L C 2.099 179.023 176.870 0.090 0.000 1.077 10 L CA 1.937 56.821 54.840 0.074 0.000 0.747 10 L CB -0.742 41.360 42.059 0.073 0.000 0.896 10 L HN 0.131 nan 8.230 nan 0.000 0.432 11 T N -0.124 114.475 114.554 0.075 0.000 2.746 11 T HA -0.162 4.186 4.350 -0.002 0.000 0.267 11 T C 1.917 176.667 174.700 0.084 0.000 1.039 11 T CA 1.377 63.525 62.100 0.080 0.000 1.142 11 T CB -0.534 68.366 68.868 0.054 0.000 0.866 11 T HN 0.537 nan 8.240 nan 0.000 0.444 12 A N 1.370 124.229 122.820 0.064 0.000 1.865 12 A HA -0.057 4.262 4.320 -0.002 0.000 0.217 12 A C 2.255 179.880 177.584 0.068 0.000 1.191 12 A CA 1.551 53.623 52.037 0.058 0.000 0.623 12 A CB -0.951 18.074 19.000 0.041 0.000 0.826 12 A HN 0.409 nan 8.150 nan 0.000 0.444 13 L N -0.048 121.215 121.223 0.068 0.000 1.970 13 L HA -0.169 4.170 4.340 -0.002 0.000 0.212 13 L C 2.385 179.310 176.870 0.092 0.000 1.071 13 L CA 1.999 56.877 54.840 0.064 0.000 0.751 13 L CB -0.614 41.482 42.059 0.062 0.000 0.889 13 L HN 0.431 nan 8.230 nan 0.000 0.432 14 L N -0.839 120.477 121.223 0.154 0.000 2.043 14 L HA -0.253 4.085 4.340 -0.002 0.000 0.212 14 L C 2.774 179.851 176.870 0.344 0.000 1.075 14 L CA 1.680 56.679 54.840 0.266 0.000 0.752 14 L CB -1.077 41.206 42.059 0.374 0.000 0.891 14 L HN 0.517 nan 8.230 nan 0.000 0.432 15 S N -0.173 115.670 115.700 0.239 0.000 2.368 15 S HA -0.221 4.248 4.470 -0.002 0.000 0.225 15 S C 2.281 176.994 174.600 0.188 0.000 1.030 15 S CA 1.749 60.077 58.200 0.213 0.000 0.999 15 S CB -0.364 62.900 63.200 0.107 0.000 0.844 15 S HN 0.589 nan 8.310 nan 0.000 0.459 16 S N 1.055 116.823 115.700 0.113 0.000 2.402 16 S HA -0.041 4.427 4.470 -0.002 0.000 0.229 16 S C 2.015 176.632 174.600 0.028 0.000 1.021 16 S CA 1.270 59.508 58.200 0.062 0.000 0.974 16 S CB -0.668 62.550 63.200 0.029 0.000 0.800 16 S HN 0.596 nan 8.310 nan 0.000 0.484 17 M N 0.046 119.642 119.600 -0.006 0.000 2.117 17 M HA 0.039 4.518 4.480 -0.002 0.000 0.262 17 M C 1.796 177.995 176.300 -0.167 0.000 1.065 17 M CA 1.729 56.927 55.300 -0.169 0.000 1.114 17 M CB -0.551 31.849 32.600 -0.334 0.000 1.361 17 M HN 0.322 nan 8.290 nan 0.000 0.408 18 F N -0.062 119.868 119.950 -0.033 0.000 2.163 18 F HA -0.149 4.377 4.527 -0.002 0.000 0.297 18 F C 2.941 178.741 175.800 0.000 0.000 1.094 18 F CA 1.530 59.529 58.000 -0.001 0.000 1.290 18 F CB -0.751 38.275 39.000 0.043 0.000 1.017 18 F HN 0.221 nan 8.300 nan 0.000 0.483 19 S N -0.497 115.321 115.700 0.196 0.000 2.428 19 S HA -0.170 4.298 4.470 -0.002 0.000 0.230 19 S C 1.581 176.218 174.600 0.062 0.000 1.014 19 S CA 0.761 59.029 58.200 0.113 0.000 0.957 19 S CB -0.560 62.691 63.200 0.085 0.000 0.784 19 S HN 0.496 nan 8.310 nan 0.000 0.499 20 Q N 0.609 120.427 119.800 0.032 0.000 2.444 20 Q HA 0.296 4.634 4.340 -0.002 0.000 0.206 20 Q C 1.256 177.251 176.000 -0.008 0.000 0.948 20 Q CA 0.265 56.068 55.803 -0.000 0.000 0.946 20 Q CB -0.048 28.674 28.738 -0.028 0.000 1.027 20 Q HN 0.800 nan 8.270 nan 0.000 0.513 21 G N 0.576 109.378 108.800 0.003 0.000 2.148 21 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.254 21 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.254 21 G C 0.616 175.482 174.900 -0.057 0.000 0.981 21 G CA 0.300 45.404 45.100 0.006 0.000 0.670 21 G HN 0.363 nan 8.290 nan 0.000 0.528 22 L N -0.502 120.633 121.223 -0.147 0.000 2.179 22 L HA 0.242 4.581 4.340 -0.002 0.000 0.208 22 L C 1.549 178.225 176.870 -0.323 0.000 1.096 22 L CA 1.449 56.148 54.840 -0.235 0.000 0.779 22 L CB -0.264 41.608 42.059 -0.311 0.000 0.922 22 L HN 0.470 nan 8.230 nan 0.000 0.443 23 V N -3.296 116.373 119.914 -0.409 0.000 2.914 23 V HA 0.591 4.709 4.120 -0.002 0.000 0.314 23 V C -1.035 174.891 176.094 -0.281 0.000 1.084 23 V CA -1.052 60.964 62.300 -0.472 0.000 0.963 23 V CB 1.976 33.266 31.823 -0.889 0.000 1.025 23 V HN 0.142 nan 8.190 nan 0.000 0.432 24 D N 0.981 121.327 120.400 -0.089 0.000 2.627 24 D HA 0.278 4.917 4.640 -0.002 0.000 0.259 24 D C 1.065 177.545 176.300 0.300 0.000 1.164 24 D CA 0.059 54.135 54.000 0.126 0.000 1.087 24 D CB 0.573 41.428 40.800 0.092 0.000 1.217 24 D HN 0.755 nan 8.370 nan 0.000 0.630 25 E N -0.733 119.631 120.200 0.272 0.000 2.209 25 E HA -0.282 4.066 4.350 -0.002 0.000 0.196 25 E C 1.371 178.100 176.600 0.213 0.000 0.993 25 E CA 0.991 57.547 56.400 0.260 0.000 0.819 25 E CB -0.301 29.490 29.700 0.152 0.000 0.745 25 E HN 0.297 nan 8.360 nan 0.000 0.477 26 Q N 0.009 119.904 119.800 0.157 0.000 2.226 26 Q HA -0.123 4.216 4.340 -0.002 0.000 0.204 26 Q C 1.870 177.953 176.000 0.139 0.000 0.975 26 Q CA 1.103 56.970 55.803 0.108 0.000 0.866 26 Q CB -0.450 28.322 28.738 0.056 0.000 0.915 26 Q HN 0.440 nan 8.270 nan 0.000 0.440 27 F N 1.783 121.765 119.950 0.053 0.000 2.206 27 F HA -0.110 4.415 4.527 -0.002 0.000 0.298 27 F C 2.468 178.383 175.800 0.191 0.000 1.090 27 F CA 1.210 59.238 58.000 0.046 0.000 1.323 27 F CB -0.074 38.871 39.000 -0.092 0.000 1.028 27 F HN 0.053 nan 8.300 nan 0.000 0.492 28 Q N 0.486 120.515 119.800 0.380 0.000 2.112 28 Q HA -0.296 4.043 4.340 -0.002 0.000 0.206 28 Q C 2.096 178.113 176.000 0.027 0.000 0.987 28 Q CA 2.279 58.225 55.803 0.238 0.000 0.858 28 Q CB -0.354 28.524 28.738 0.234 0.000 0.905 28 Q HN 0.587 nan 8.270 nan 0.000 0.420 29 Q N -0.010 119.814 119.800 0.040 0.000 2.226 29 Q HA -0.094 4.245 4.340 -0.002 0.000 0.204 29 Q C 2.265 178.258 176.000 -0.011 0.000 0.975 29 Q CA 1.050 56.861 55.803 0.012 0.000 0.866 29 Q CB -0.018 28.739 28.738 0.033 0.000 0.915 29 Q HN 0.413 nan 8.270 nan 0.000 0.440 30 L N 0.451 121.631 121.223 -0.071 0.000 2.046 30 L HA -0.243 4.096 4.340 -0.002 0.000 0.208 30 L C 2.390 179.232 176.870 -0.047 0.000 1.077 30 L CA 1.255 56.062 54.840 -0.056 0.000 0.747 30 L CB -0.482 41.416 42.059 -0.269 0.000 0.896 30 L HN 0.352 nan 8.230 nan 0.000 0.432 31 Q N -0.963 118.730 119.800 -0.179 0.000 2.167 31 Q HA -0.185 4.154 4.340 -0.002 0.000 0.202 31 Q C 2.213 178.194 176.000 -0.032 0.000 0.970 31 Q CA 1.070 56.809 55.803 -0.108 0.000 0.855 31 Q CB -0.121 28.543 28.738 -0.123 0.000 0.911 31 Q HN 0.446 nan 8.270 nan 0.000 0.438 32 M N 0.225 119.807 119.600 -0.029 0.000 2.132 32 M HA -0.091 4.388 4.480 -0.002 0.000 0.263 32 M C 2.085 178.364 176.300 -0.035 0.000 1.065 32 M CA 0.975 56.260 55.300 -0.025 0.000 1.122 32 M CB -1.019 31.569 32.600 -0.019 0.000 1.365 32 M HN 0.149 nan 8.290 nan 0.000 0.411 33 L N 0.506 121.716 121.223 -0.022 0.000 2.013 33 L HA -0.232 4.106 4.340 -0.002 0.000 0.212 33 L C 2.582 179.335 176.870 -0.195 0.000 1.073 33 L CA 1.930 56.713 54.840 -0.096 0.000 0.753 33 L CB -1.404 40.652 42.059 -0.005 0.000 0.890 33 L HN 0.484 nan 8.230 nan 0.000 0.432 34 Q N -0.989 118.785 119.800 -0.043 0.000 2.119 34 Q HA -0.126 4.213 4.340 -0.002 0.000 0.201 34 Q C 0.220 176.188 176.000 -0.053 0.000 0.972 34 Q CA 0.963 56.754 55.803 -0.021 0.000 0.847 34 Q CB 0.206 29.029 28.738 0.142 0.000 0.903 34 Q HN 0.470 nan 8.270 nan 0.000 0.433 40 P HA 0.109 nan 4.420 nan 0.000 0.220 40 P C 1.070 178.411 177.300 0.067 0.000 1.148 40 P CA 0.920 64.047 63.100 0.046 0.000 0.803 40 P CB 0.075 31.792 31.700 0.027 0.000 0.782 41 G N -1.657 107.191 108.800 0.081 0.000 3.502 41 G HA2 0.013 3.971 3.960 -0.002 0.000 0.267 41 G HA3 0.013 3.971 3.960 -0.002 0.000 0.267 41 G C 0.752 175.705 174.900 0.090 0.000 1.090 41 G CA -0.375 44.764 45.100 0.064 0.000 0.795 41 G HN 0.046 nan 8.290 nan 0.000 0.535 42 F N 1.285 121.216 119.950 -0.033 0.000 2.043 42 F HA -0.186 4.339 4.527 -0.002 0.000 0.297 42 F C 2.430 178.196 175.800 -0.057 0.000 1.121 42 F CA 1.881 59.857 58.000 -0.041 0.000 1.199 42 F CB -0.290 38.683 39.000 -0.045 0.000 0.968 42 F HN 0.026 nan 8.300 nan 0.000 0.478 43 V N -0.238 119.596 119.914 -0.134 0.000 2.287 43 V HA -0.332 3.786 4.120 -0.002 0.000 0.248 43 V C 2.530 178.473 176.094 -0.252 0.000 1.053 43 V CA 2.169 64.298 62.300 -0.286 0.000 1.027 43 V CB -1.154 30.577 31.823 -0.154 0.000 0.646 43 V HN 0.410 nan 8.190 nan 0.000 0.447 44 S N -0.650 114.969 115.700 -0.135 0.000 2.370 44 S HA -0.200 4.268 4.470 -0.002 0.000 0.226 44 S C 1.973 176.488 174.600 -0.141 0.000 1.033 44 S CA 1.378 59.511 58.200 -0.113 0.000 1.011 44 S CB -0.301 62.872 63.200 -0.046 0.000 0.852 44 S HN 0.616 nan 8.310 nan 0.000 0.457 45 E N 0.787 120.897 120.200 -0.149 0.000 2.106 45 E HA -0.043 4.306 4.350 -0.002 0.000 0.192 45 E C 2.304 178.790 176.600 -0.191 0.000 0.984 45 E CA 0.629 56.948 56.400 -0.134 0.000 0.806 45 E CB -0.564 29.085 29.700 -0.085 0.000 0.750 45 E HN 0.338 nan 8.360 nan 0.000 0.458 46 V N 1.102 120.806 119.914 -0.349 0.000 2.295 46 V HA -0.212 3.907 4.120 -0.002 0.000 0.246 46 V C 2.556 178.527 176.094 -0.206 0.000 1.049 46 V CA 1.340 63.428 62.300 -0.354 0.000 1.024 46 V CB -0.482 30.976 31.823 -0.609 0.000 0.648 46 V HN 0.063 nan 8.190 nan 0.000 0.447 47 V N -0.207 119.538 119.914 -0.282 0.000 2.358 47 V HA -0.250 3.868 4.120 -0.002 0.000 0.246 47 V C 2.578 178.601 176.094 -0.117 0.000 1.047 47 V CA 2.569 64.650 62.300 -0.364 0.000 1.035 47 V CB -0.852 30.557 31.823 -0.691 0.000 0.658 47 V HN 0.639 nan 8.190 nan 0.000 0.452 48 T N 0.556 115.054 114.554 -0.093 0.000 2.652 48 T HA -0.225 4.123 4.350 -0.002 0.000 0.267 48 T C 1.890 176.598 174.700 0.013 0.000 1.039 48 T CA 1.928 64.016 62.100 -0.019 0.000 1.153 48 T CB -0.404 68.447 68.868 -0.028 0.000 0.863 48 T HN 0.275 nan 8.240 nan 0.000 0.428 49 L N 0.717 121.939 121.223 -0.001 0.000 2.046 49 L HA 0.054 4.392 4.340 -0.002 0.000 0.208 49 L C 2.031 178.930 176.870 0.050 0.000 1.077 49 L CA 1.541 56.389 54.840 0.013 0.000 0.747 49 L CB -1.011 41.048 42.059 -0.001 0.000 0.896 49 L HN 0.266 nan 8.230 nan 0.000 0.432 50 F N -0.447 119.480 119.950 -0.039 0.000 2.102 50 F HA -0.267 4.258 4.527 -0.002 0.000 0.298 50 F C 2.499 178.356 175.800 0.096 0.000 1.105 50 F CA 1.849 59.858 58.000 0.015 0.000 1.239 50 F CB -0.908 38.108 39.000 0.026 0.000 0.991 50 F HN 0.175 nan 8.300 nan 0.000 0.474 51 C N 0.904 120.249 119.300 0.076 0.000 2.413 51 C HA -0.212 4.246 4.460 -0.002 0.000 0.276 51 C C 2.537 177.515 174.990 -0.019 0.000 1.236 51 C CA 1.424 60.519 59.018 0.129 0.000 1.735 51 C CB -1.204 26.671 27.740 0.226 0.000 2.031 51 C HN 0.520 nan 8.230 nan 0.000 0.474 52 D N 0.818 121.198 120.400 -0.033 0.000 2.092 52 D HA -0.121 4.517 4.640 -0.002 0.000 0.193 52 D C 1.723 177.935 176.300 -0.147 0.000 0.994 52 D CA 1.489 55.453 54.000 -0.060 0.000 0.828 52 D CB -0.644 40.138 40.800 -0.031 0.000 0.963 52 D HN 0.461 nan 8.370 nan 0.000 0.450 53 D N 0.079 120.368 120.400 -0.184 0.000 2.097 53 D HA -0.046 4.592 4.640 -0.002 0.000 0.197 53 D C 2.021 178.118 176.300 -0.338 0.000 0.984 53 D CA 1.298 55.178 54.000 -0.201 0.000 0.826 53 D CB -0.329 40.383 40.800 -0.147 0.000 0.973 53 D HN 0.127 nan 8.370 nan 0.000 0.460 54 A N 0.811 123.269 122.820 -0.603 0.000 1.877 54 A HA -0.233 4.086 4.320 -0.002 0.000 0.216 54 A C 1.986 179.095 177.584 -0.793 0.000 1.186 54 A CA 2.219 53.764 52.037 -0.821 0.000 0.620 54 A CB -0.825 17.358 19.000 -1.363 0.000 0.822 54 A HN 0.257 nan 8.150 nan 0.000 0.443 55 D N -0.878 119.082 120.400 -0.733 0.000 2.123 55 D HA -0.219 4.419 4.640 -0.002 0.000 0.196 55 D C 2.122 178.254 176.300 -0.281 0.000 0.992 55 D CA 1.626 55.345 54.000 -0.469 0.000 0.833 55 D CB -0.163 40.539 40.800 -0.164 0.000 0.954 55 D HN 0.448 nan 8.370 nan 0.000 0.455 56 R N -0.141 120.219 120.500 -0.233 0.000 2.073 56 R HA -0.107 4.231 4.340 -0.002 0.000 0.234 56 R C 2.413 178.582 176.300 -0.219 0.000 1.134 56 R CA 1.449 57.445 56.100 -0.173 0.000 0.952 56 R CB -0.331 29.895 30.300 -0.123 0.000 0.850 56 R HN 0.307 nan 8.270 nan 0.000 0.433 57 I N 0.490 120.910 120.570 -0.250 0.000 2.252 57 I HA -0.268 3.900 4.170 -0.002 0.000 0.245 57 I C 2.271 178.192 176.117 -0.326 0.000 1.102 57 I CA 1.106 62.237 61.300 -0.280 0.000 1.385 57 I CB -0.164 37.736 38.000 -0.166 0.000 1.064 57 I HN 0.209 nan 8.210 nan 0.000 0.414 58 I N 0.999 121.391 120.570 -0.296 0.000 2.151 58 I HA -0.352 3.817 4.170 -0.002 0.000 0.243 58 I C 2.158 178.170 176.117 -0.174 0.000 1.080 58 I CA 1.445 62.615 61.300 -0.217 0.000 1.339 58 I CB -0.546 37.311 38.000 -0.239 0.000 1.039 58 I HN 0.340 nan 8.210 nan 0.000 0.409 59 N N 0.474 119.067 118.700 -0.179 0.000 2.188 59 N HA -0.151 4.587 4.740 -0.002 0.000 0.184 59 N C 1.717 177.115 175.510 -0.187 0.000 1.018 59 N CA 1.043 54.012 53.050 -0.136 0.000 0.858 59 N CB -0.265 38.159 38.487 -0.105 0.000 0.989 59 N HN 0.400 nan 8.380 nan 0.000 0.426 60 E N 0.931 120.946 120.200 -0.308 0.000 2.072 60 E HA -0.059 4.290 4.350 -0.002 0.000 0.191 60 E C 2.213 178.552 176.600 -0.436 0.000 0.985 60 E CA 0.431 56.566 56.400 -0.441 0.000 0.801 60 E CB -0.219 28.978 29.700 -0.838 0.000 0.750 60 E HN 0.414 nan 8.360 nan 0.000 0.452 61 I N 1.515 121.825 120.570 -0.433 0.000 2.163 61 I HA -0.290 3.879 4.170 -0.002 0.000 0.243 61 I C 2.625 178.692 176.117 -0.084 0.000 1.085 61 I CA 1.180 62.352 61.300 -0.213 0.000 1.347 61 I CB -0.462 37.463 38.000 -0.124 0.000 1.044 61 I HN 0.004 nan 8.210 nan 0.000 0.408 62 A N 0.430 123.208 122.820 -0.070 0.000 1.903 62 A HA -0.284 4.034 4.320 -0.002 0.000 0.219 62 A C 2.390 179.948 177.584 -0.043 0.000 1.191 62 A CA 2.837 54.856 52.037 -0.030 0.000 0.638 62 A CB -1.316 17.669 19.000 -0.025 0.000 0.823 62 A HN 0.432 nan 8.150 nan 0.000 0.451 63 T N 0.418 114.929 114.554 -0.073 0.000 2.746 63 T HA -0.105 4.244 4.350 -0.002 0.000 0.267 63 T C 1.794 176.460 174.700 -0.058 0.000 1.039 63 T CA 1.517 63.579 62.100 -0.063 0.000 1.142 63 T CB -0.426 68.398 68.868 -0.073 0.000 0.866 63 T HN 0.389 nan 8.240 nan 0.000 0.444 64 L N 0.397 121.579 121.223 -0.068 0.000 2.079 64 L HA -0.031 4.307 4.340 -0.002 0.000 0.210 64 L C 2.266 179.089 176.870 -0.080 0.000 1.081 64 L CA 1.100 55.903 54.840 -0.062 0.000 0.752 64 L CB -0.540 41.496 42.059 -0.039 0.000 0.896 64 L HN 0.265 nan 8.230 nan 0.000 0.433 65 L N -0.798 120.395 121.223 -0.050 0.000 2.552 65 L HA -0.080 4.258 4.340 -0.002 0.000 0.227 65 L C 1.875 178.727 176.870 -0.031 0.000 1.146 65 L CA 0.490 55.308 54.840 -0.036 0.000 0.858 65 L CB -0.232 41.844 42.059 0.028 0.000 0.969 65 L HN 0.270 nan 8.230 nan 0.000 0.451 66 E N -0.786 119.394 120.200 -0.033 0.000 2.478 66 E HA -0.016 4.332 4.350 -0.002 0.000 0.194 66 E C 0.321 176.903 176.600 -0.031 0.000 1.045 66 E CA -0.085 56.300 56.400 -0.026 0.000 0.868 66 E CB 0.346 30.032 29.700 -0.024 0.000 0.885 66 E HN 0.355 nan 8.360 nan 0.000 0.505 67 Q N 0.271 120.042 119.800 -0.048 0.000 2.354 67 Q HA 0.082 4.421 4.340 -0.002 0.000 0.244 67 Q C -1.654 174.323 176.000 -0.039 0.000 0.969 67 Q CA -1.715 54.061 55.803 -0.045 0.000 0.885 67 Q CB 0.257 28.960 28.738 -0.059 0.000 1.241 67 Q HN -0.051 nan 8.270 nan 0.000 0.461 68 P HA -0.119 nan 4.420 nan 0.000 0.216 68 P C -0.063 177.229 177.300 -0.012 0.000 1.153 68 P CA 1.024 64.117 63.100 -0.012 0.000 0.858 68 P CB 0.311 32.007 31.700 -0.006 0.000 0.789 69 V N 0.271 120.170 119.914 -0.026 0.000 2.384 69 V HA 0.184 4.303 4.120 -0.002 0.000 0.287 69 V C 0.085 176.118 176.094 -0.102 0.000 1.020 69 V CA -0.847 61.435 62.300 -0.030 0.000 0.850 69 V CB 2.075 33.893 31.823 -0.007 0.000 0.987 69 V HN -0.285 nan 8.190 nan 0.000 0.436 70 V N 4.240 124.034 119.914 -0.200 0.000 2.465 70 V HA 0.277 4.395 4.120 -0.002 0.000 0.279 70 V C 0.483 176.286 176.094 -0.484 0.000 1.045 70 V CA -0.536 61.484 62.300 -0.467 0.000 0.938 70 V CB 1.602 32.861 31.823 -0.942 0.000 0.986 70 V HN 0.886 nan 8.190 nan 0.000 0.467 71 N N 3.965 122.474 118.700 -0.318 0.000 2.555 71 N HA 0.203 4.942 4.740 -0.002 0.000 0.244 71 N C 0.460 175.871 175.510 -0.165 0.000 1.114 71 N CA -0.158 52.798 53.050 -0.157 0.000 0.963 71 N CB 0.184 38.632 38.487 -0.064 0.000 1.276 71 N HN 0.485 nan 8.380 nan 0.000 0.510 72 F N 0.849 120.835 119.950 0.061 0.000 2.293 72 F HA -0.049 4.476 4.527 -0.003 0.000 0.300 72 F C 1.823 177.657 175.800 0.056 0.000 1.086 72 F CA 0.613 58.658 58.000 0.076 0.000 1.375 72 F CB 0.152 39.201 39.000 0.081 0.000 1.045 72 F HN 0.375 nan 8.300 nan 0.000 0.516 73 D N 0.131 120.637 120.400 0.177 0.000 2.144 73 D HA -0.168 4.471 4.640 -0.002 0.000 0.199 73 D C 2.174 178.501 176.300 0.044 0.000 0.984 73 D CA 1.084 55.139 54.000 0.092 0.000 0.834 73 D CB -0.249 40.581 40.800 0.051 0.000 0.955 73 D HN 0.257 nan 8.370 nan 0.000 0.465 74 K N 0.683 121.104 120.400 0.034 0.000 2.116 74 K HA -0.053 4.265 4.320 -0.002 0.000 0.203 74 K C 2.059 178.715 176.600 0.092 0.000 1.052 74 K CA 0.370 56.664 56.287 0.012 0.000 0.952 74 K CB 0.167 32.680 32.500 0.022 0.000 0.729 74 K HN -0.122 nan 8.250 nan 0.000 0.446 75 V N 1.992 121.974 119.914 0.113 0.000 2.252 75 V HA -0.300 3.819 4.120 -0.002 0.000 0.249 75 V C 2.112 178.242 176.094 0.060 0.000 1.056 75 V CA 2.311 64.685 62.300 0.124 0.000 1.022 75 V CB -0.568 31.349 31.823 0.157 0.000 0.641 75 V HN 0.463 nan 8.190 nan 0.000 0.445 76 D N -0.011 120.437 120.400 0.079 0.000 2.097 76 D HA -0.137 4.502 4.640 -0.002 0.000 0.195 76 D C 2.181 178.490 176.300 0.014 0.000 0.989 76 D CA 1.676 55.701 54.000 0.041 0.000 0.827 76 D CB -0.197 40.648 40.800 0.074 0.000 0.966 76 D HN 0.376 nan 8.370 nan 0.000 0.456 77 A N -0.541 122.271 122.820 -0.014 0.000 1.883 77 A HA -0.216 4.102 4.320 -0.002 0.000 0.217 77 A C 2.242 179.800 177.584 -0.044 0.000 1.186 77 A CA 1.390 53.390 52.037 -0.063 0.000 0.624 77 A CB -1.212 17.693 19.000 -0.158 0.000 0.822 77 A HN 0.342 nan 8.150 nan 0.000 0.444 78 Y N -0.232 120.042 120.300 -0.043 0.000 2.181 78 Y HA -0.158 4.391 4.550 -0.002 0.000 0.288 78 Y C 2.668 178.497 175.900 -0.118 0.000 1.146 78 Y CA 1.405 59.459 58.100 -0.075 0.000 1.164 78 Y CB -0.612 37.788 38.460 -0.100 0.000 0.982 78 Y HN 0.091 nan 8.280 nan 0.000 0.515 79 V N -0.281 119.614 119.914 -0.032 0.000 2.392 79 V HA -0.343 3.775 4.120 -0.002 0.000 0.249 79 V C 2.416 178.484 176.094 -0.043 0.000 1.059 79 V CA 2.349 64.534 62.300 -0.191 0.000 1.051 79 V CB -0.744 30.764 31.823 -0.524 0.000 0.658 79 V HN 0.564 nan 8.190 nan 0.000 0.455 80 H N -0.032 118.998 119.070 -0.068 0.000 2.357 80 H HA -0.147 4.408 4.556 -0.003 0.000 0.301 80 H C 2.380 177.697 175.328 -0.018 0.000 1.082 80 H CA 1.927 57.954 56.048 -0.034 0.000 1.342 80 H CB 0.178 29.919 29.762 -0.035 0.000 1.389 80 H HN 0.510 nan 8.280 nan 0.000 0.511 81 Q N -0.035 119.775 119.800 0.017 0.000 2.061 81 Q HA -0.152 4.187 4.340 -0.002 0.000 0.204 81 Q C 2.536 178.514 176.000 -0.036 0.000 0.984 81 Q CA 1.378 57.171 55.803 -0.017 0.000 0.846 81 Q CB -0.074 28.687 28.738 0.039 0.000 0.902 81 Q HN 0.306 nan 8.270 nan 0.000 0.421 82 L N 1.406 122.616 121.223 -0.022 0.000 2.093 82 L HA -0.167 4.172 4.340 -0.002 0.000 0.208 82 L C 2.229 179.098 176.870 -0.000 0.000 1.085 82 L CA 1.802 56.631 54.840 -0.018 0.000 0.755 82 L CB -0.479 41.547 42.059 -0.055 0.000 0.904 82 L HN 0.044 nan 8.230 nan 0.000 0.435 83 K N -0.777 119.590 120.400 -0.055 0.000 2.032 83 K HA -0.167 4.151 4.320 -0.002 0.000 0.209 83 K C 1.961 178.503 176.600 -0.096 0.000 1.048 83 K CA 1.560 57.804 56.287 -0.072 0.000 0.927 83 K CB -0.633 31.802 32.500 -0.108 0.000 0.712 83 K HN 0.510 nan 8.250 nan 0.000 0.441 84 G N 0.467 109.169 108.800 -0.163 0.000 2.421 84 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.216 84 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.216 84 G C 1.578 176.462 174.900 -0.027 0.000 1.171 84 G CA 1.284 46.309 45.100 -0.125 0.000 0.775 84 G HN 0.525 nan 8.290 nan 0.000 0.543 85 S N 0.585 116.307 115.700 0.038 0.000 2.382 85 S HA -0.085 4.383 4.470 -0.002 0.000 0.228 85 S C 2.435 177.136 174.600 0.168 0.000 1.027 85 S CA 1.801 60.088 58.200 0.145 0.000 0.991 85 S CB -0.450 62.891 63.200 0.234 0.000 0.823 85 S HN 0.227 nan 8.310 nan 0.000 0.469 86 S N 2.521 118.338 115.700 0.195 0.000 2.356 86 S HA 0.095 4.564 4.470 -0.002 0.000 0.223 86 S C 2.388 176.920 174.600 -0.112 0.000 1.032 86 S CA 1.042 59.275 58.200 0.054 0.000 1.005 86 S CB -0.934 62.333 63.200 0.111 0.000 0.867 86 S HN 0.799 nan 8.310 nan 0.000 0.449 87 A N 1.898 124.669 122.820 -0.082 0.000 1.908 87 A HA -0.146 4.173 4.320 -0.002 0.000 0.218 87 A C 2.379 179.920 177.584 -0.071 0.000 1.181 87 A CA 2.163 54.144 52.037 -0.095 0.000 0.627 87 A CB -1.035 17.922 19.000 -0.072 0.000 0.818 87 A HN 0.636 nan 8.150 nan 0.000 0.445 88 S N -0.122 115.545 115.700 -0.056 0.000 2.423 88 S HA -0.080 4.389 4.470 -0.002 0.000 0.231 88 S C 1.568 176.130 174.600 -0.063 0.000 1.014 88 S CA 1.400 59.578 58.200 -0.036 0.000 0.965 88 S CB -0.885 62.309 63.200 -0.010 0.000 0.785 88 S HN 1.111 nan 8.310 nan 0.000 0.495 89 V N -2.247 117.573 119.914 -0.155 0.000 3.649 89 V HA 0.620 4.738 4.120 -0.002 0.000 0.275 89 V C 1.505 177.591 176.094 -0.014 0.000 1.281 89 V CA 0.215 62.419 62.300 -0.159 0.000 1.143 89 V CB -1.017 30.535 31.823 -0.453 0.000 0.892 89 V HN 0.828 nan 8.190 nan 0.000 0.441 90 G N 0.318 109.083 108.800 -0.059 0.000 2.137 90 G HA2 -0.109 3.850 3.960 -0.002 0.000 0.237 90 G HA3 -0.109 3.850 3.960 -0.002 0.000 0.237 90 G C 0.373 175.181 174.900 -0.153 0.000 1.002 90 G CA 0.159 45.237 45.100 -0.037 0.000 0.702 90 G HN 1.764 nan 8.290 nan 0.000 0.515 91 A N 0.624 123.311 122.820 -0.222 0.000 3.037 91 A HA 0.566 4.885 4.320 -0.002 0.000 0.272 91 A C 1.587 179.040 177.584 -0.218 0.000 1.723 91 A CA 0.952 52.853 52.037 -0.227 0.000 1.413 91 A CB -0.202 18.685 19.000 -0.188 0.000 1.112 91 A HN 0.940 nan 8.150 nan 0.000 0.606 92 Q N 1.096 120.742 119.800 -0.257 0.000 2.167 92 Q HA -0.169 4.169 4.340 -0.002 0.000 0.202 92 Q C 1.237 176.928 176.000 -0.514 0.000 0.970 92 Q CA 1.674 57.205 55.803 -0.453 0.000 0.855 92 Q CB -0.235 28.323 28.738 -0.301 0.000 0.911 92 Q HN 0.684 nan 8.270 nan 0.000 0.438 93 K N 0.547 120.840 120.400 -0.178 0.000 2.103 93 K HA -0.035 4.284 4.320 -0.002 0.000 0.204 93 K C 2.123 178.725 176.600 0.003 0.000 1.052 93 K CA 1.239 57.524 56.287 -0.002 0.000 0.945 93 K CB 0.052 32.571 32.500 0.033 0.000 0.722 93 K HN 0.039 nan 8.250 nan 0.000 0.443 94 V N 2.242 122.149 119.914 -0.012 0.000 2.295 94 V HA -0.279 3.839 4.120 -0.002 0.000 0.246 94 V C 2.409 178.511 176.094 0.014 0.000 1.049 94 V CA 1.740 64.076 62.300 0.061 0.000 1.024 94 V CB -0.456 31.450 31.823 0.140 0.000 0.648 94 V HN 0.345 nan 8.190 nan 0.000 0.447 95 K N -0.255 120.069 120.400 -0.127 0.000 2.032 95 K HA -0.217 4.101 4.320 -0.002 0.000 0.209 95 K C 2.098 178.640 176.600 -0.097 0.000 1.048 95 K CA 2.089 58.266 56.287 -0.184 0.000 0.927 95 K CB -0.286 31.989 32.500 -0.374 0.000 0.712 95 K HN 0.377 nan 8.250 nan 0.000 0.441 96 F N 1.267 121.256 119.950 0.065 0.000 2.234 96 F HA -0.102 4.424 4.527 -0.003 0.000 0.299 96 F C 2.532 178.390 175.800 0.096 0.000 1.087 96 F CA 1.184 59.224 58.000 0.067 0.000 1.340 96 F CB -1.094 37.937 39.000 0.051 0.000 1.031 96 F HN 0.065 nan 8.300 nan 0.000 0.500 97 T N -0.992 113.720 114.554 0.263 0.000 2.746 97 T HA -0.184 4.164 4.350 -0.002 0.000 0.267 97 T C 2.237 177.124 174.700 0.311 0.000 1.039 97 T CA 1.593 63.845 62.100 0.253 0.000 1.142 97 T CB -0.858 68.140 68.868 0.217 0.000 0.866 97 T HN 0.327 nan 8.240 nan 0.000 0.444 98 C N 1.220 120.674 119.300 0.257 0.000 2.413 98 C HA -0.042 4.417 4.460 -0.002 0.000 0.277 98 C C 2.793 177.915 174.990 0.221 0.000 1.265 98 C CA 0.677 59.834 59.018 0.232 0.000 1.752 98 C CB -1.176 26.616 27.740 0.087 0.000 1.998 98 C HN 0.559 nan 8.230 nan 0.000 0.489 99 M N 0.029 119.746 119.600 0.195 0.000 2.080 99 M HA -0.258 4.220 4.480 -0.002 0.000 0.260 99 M C 2.383 178.772 176.300 0.149 0.000 1.068 99 M CA 2.001 57.403 55.300 0.169 0.000 1.109 99 M CB -0.581 32.140 32.600 0.201 0.000 1.342 99 M HN 0.476 nan 8.290 nan 0.000 0.405 100 Q N -0.246 119.657 119.800 0.171 0.000 2.172 100 Q HA -0.173 4.166 4.340 -0.002 0.000 0.200 100 Q C 1.850 177.879 176.000 0.048 0.000 0.964 100 Q CA 1.231 57.082 55.803 0.080 0.000 0.855 100 Q CB -0.128 28.687 28.738 0.128 0.000 0.918 100 Q HN 0.422 nan 8.270 nan 0.000 0.444 101 F N 1.468 121.465 119.950 0.078 0.000 2.202 101 F HA -0.126 4.400 4.527 -0.002 0.000 0.301 101 F C 1.845 177.687 175.800 0.070 0.000 1.082 101 F CA 1.316 59.434 58.000 0.197 0.000 1.313 101 F CB -0.133 38.998 39.000 0.217 0.000 1.024 101 F HN 0.063 nan 8.300 nan 0.000 0.495 102 R N -0.365 120.288 120.500 0.255 0.000 2.117 102 R HA -0.262 4.077 4.340 -0.002 0.000 0.243 102 R C 2.144 178.449 176.300 0.008 0.000 1.143 102 R CA 1.678 57.855 56.100 0.129 0.000 0.968 102 R CB -0.681 29.658 30.300 0.066 0.000 0.863 102 R HN 0.311 nan 8.270 nan 0.000 0.444 103 Q N 0.484 120.165 119.800 -0.199 0.000 2.096 103 Q HA -0.155 4.183 4.340 -0.002 0.000 0.204 103 Q C 1.647 177.462 176.000 -0.308 0.000 0.982 103 Q CA 1.789 57.391 55.803 -0.335 0.000 0.850 103 Q CB -0.246 28.174 28.738 -0.529 0.000 0.901 103 Q HN 0.258 nan 8.270 nan 0.000 0.422 104 F N -0.960 119.035 119.950 0.075 0.000 2.216 104 F HA -0.138 4.388 4.527 -0.001 0.000 0.300 104 F C 2.438 178.246 175.800 0.014 0.000 1.085 104 F CA 0.533 58.553 58.000 0.033 0.000 1.326 104 F CB -1.081 37.933 39.000 0.024 0.000 1.027 104 F HN 0.176 nan 8.300 nan 0.000 0.497 105 C N -0.417 119.031 119.300 0.247 0.000 2.446 105 C HA -0.171 4.288 4.460 -0.002 0.000 0.277 105 C C 2.876 177.844 174.990 -0.038 0.000 1.275 105 C CA 1.061 60.186 59.018 0.178 0.000 1.727 105 C CB -1.212 26.689 27.740 0.268 0.000 2.010 105 C HN 0.558 nan 8.230 nan 0.000 0.486 106 Q N 0.907 120.691 119.800 -0.027 0.000 2.124 106 Q HA -0.200 4.138 4.340 -0.002 0.000 0.202 106 Q C 1.161 177.090 176.000 -0.117 0.000 0.977 106 Q CA 1.853 57.618 55.803 -0.064 0.000 0.850 106 Q CB -0.175 28.533 28.738 -0.051 0.000 0.901 106 Q HN 0.537 nan 8.270 nan 0.000 0.429 107 D N 0.593 120.920 120.400 -0.123 0.000 2.371 107 D HA -0.038 4.601 4.640 -0.002 0.000 0.221 107 D C -0.277 175.866 176.300 -0.261 0.000 0.986 107 D CA 0.539 54.465 54.000 -0.123 0.000 0.899 107 D CB 0.072 40.858 40.800 -0.024 0.000 0.902 107 D HN 0.262 nan 8.370 nan 0.000 0.530 108 K N -0.037 120.034 120.400 -0.548 0.000 3.257 108 K HA -0.170 4.149 4.320 -0.002 0.000 0.270 108 K C -0.311 175.773 176.600 -0.859 0.000 0.984 108 K CA 0.297 55.822 56.287 -1.270 0.000 0.739 108 K CB -1.892 30.181 32.500 -0.711 0.000 1.351 108 K HN -0.007 nan 8.250 nan 0.000 0.463 109 S N 0.431 115.852 115.700 -0.466 0.000 2.532 109 S HA 0.255 4.723 4.470 -0.002 0.000 0.318 109 S C 1.132 175.858 174.600 0.210 0.000 1.083 109 S CA -0.847 57.330 58.200 -0.038 0.000 1.131 109 S CB 1.162 64.383 63.200 0.035 0.000 0.973 109 S HN 0.433 nan 8.310 nan 0.000 0.468 110 R N 3.304 124.028 120.500 0.373 0.000 2.083 110 R HA -0.115 4.224 4.340 -0.002 0.000 0.237 110 R C 0.566 176.945 176.300 0.131 0.000 1.137 110 R CA 2.205 58.512 56.100 0.345 0.000 0.951 110 R CB -0.272 30.170 30.300 0.238 0.000 0.851 110 R HN 0.575 nan 8.270 nan 0.000 0.434 111 D N -0.680 119.750 120.400 0.050 0.000 2.144 111 D HA -0.069 4.570 4.640 -0.002 0.000 0.200 111 D C 1.696 177.898 176.300 -0.165 0.000 0.978 111 D CA 1.424 55.398 54.000 -0.044 0.000 0.833 111 D CB -0.464 40.311 40.800 -0.042 0.000 0.961 111 D HN 0.504 nan 8.370 nan 0.000 0.470 112 G N 0.038 108.707 108.800 -0.219 0.000 2.402 112 G HA2 -0.247 3.711 3.960 -0.002 0.000 0.216 112 G HA3 -0.247 3.711 3.960 -0.002 0.000 0.216 112 G C 1.894 176.352 174.900 -0.736 0.000 1.162 112 G CA 0.863 45.581 45.100 -0.638 0.000 0.777 112 G HN 0.315 nan 8.290 nan 0.000 0.539 113 C N 0.247 119.412 119.300 -0.225 0.000 2.413 113 C HA 0.033 4.492 4.460 -0.002 0.000 0.276 113 C C 2.913 177.761 174.990 -0.236 0.000 1.248 113 C CA 0.572 59.517 59.018 -0.121 0.000 1.742 113 C CB -1.079 26.894 27.740 0.388 0.000 2.017 113 C HN 0.431 nan 8.230 nan 0.000 0.481 114 L N -0.260 120.891 121.223 -0.119 0.000 2.046 114 L HA -0.200 4.138 4.340 -0.002 0.000 0.208 114 L C 2.697 179.465 176.870 -0.170 0.000 1.077 114 L CA 1.546 56.332 54.840 -0.091 0.000 0.747 114 L CB -0.446 41.586 42.059 -0.045 0.000 0.896 114 L HN 0.404 nan 8.230 nan 0.000 0.432 115 M N -1.219 118.217 119.600 -0.274 0.000 2.200 115 M HA -0.122 4.357 4.480 -0.002 0.000 0.265 115 M C 2.463 178.571 176.300 -0.320 0.000 1.066 115 M CA 1.499 56.635 55.300 -0.273 0.000 1.127 115 M CB -0.364 32.044 32.600 -0.318 0.000 1.379 115 M HN 0.305 nan 8.290 nan 0.000 0.420 116 A N 0.297 122.789 122.820 -0.547 0.000 1.930 116 A HA -0.148 4.170 4.320 -0.002 0.000 0.217 116 A C 2.039 179.419 177.584 -0.340 0.000 1.175 116 A CA 1.221 52.915 52.037 -0.572 0.000 0.627 116 A CB -0.700 17.640 19.000 -1.100 0.000 0.815 116 A HN 0.413 nan 8.150 nan 0.000 0.443 117 L N -0.324 120.741 121.223 -0.263 0.000 2.093 117 L HA -0.024 4.314 4.340 -0.002 0.000 0.208 117 L C 2.679 179.597 176.870 0.081 0.000 1.085 117 L CA 1.864 56.781 54.840 0.128 0.000 0.755 117 L CB -0.655 41.526 42.059 0.203 0.000 0.904 117 L HN 0.350 nan 8.230 nan 0.000 0.435 118 A N -1.234 121.589 122.820 0.005 0.000 1.902 118 A HA -0.156 4.163 4.320 -0.002 0.000 0.217 118 A C 2.230 179.849 177.584 0.059 0.000 1.181 118 A CA 1.987 54.042 52.037 0.031 0.000 0.623 118 A CB -1.018 17.976 19.000 -0.011 0.000 0.818 118 A HN 0.284 nan 8.150 nan 0.000 0.443 119 V N -0.377 119.557 119.914 0.032 0.000 2.427 119 V HA -0.217 3.902 4.120 -0.002 0.000 0.248 119 V C 2.538 178.704 176.094 0.120 0.000 1.051 119 V CA 1.814 64.153 62.300 0.065 0.000 1.048 119 V CB -0.859 30.992 31.823 0.048 0.000 0.666 119 V HN 0.364 nan 8.190 nan 0.000 0.456 120 V N -0.037 119.967 119.914 0.149 0.000 2.332 120 V HA -0.301 3.817 4.120 -0.002 0.000 0.248 120 V C 2.638 178.844 176.094 0.187 0.000 1.055 120 V CA 2.199 64.608 62.300 0.182 0.000 1.038 120 V CB -0.784 31.174 31.823 0.224 0.000 0.651 120 V HN 0.472 nan 8.190 nan 0.000 0.450 121 R N -0.107 120.516 120.500 0.204 0.000 2.075 121 R HA -0.134 4.204 4.340 -0.002 0.000 0.232 121 R C 2.298 178.824 176.300 0.376 0.000 1.126 121 R CA 1.601 57.900 56.100 0.331 0.000 0.963 121 R CB -0.453 30.056 30.300 0.348 0.000 0.858 121 R HN 0.539 nan 8.270 nan 0.000 0.435 122 N N 0.963 119.803 118.700 0.233 0.000 2.036 122 N HA -0.175 4.563 4.740 -0.002 0.000 0.195 122 N C 1.291 176.884 175.510 0.139 0.000 1.037 122 N CA 1.530 54.683 53.050 0.170 0.000 0.855 122 N CB -0.502 38.044 38.487 0.098 0.000 1.033 122 N HN 0.189 nan 8.380 nan 0.000 0.423 123 D N -0.223 120.250 120.400 0.122 0.000 2.144 123 D HA -0.100 4.539 4.640 -0.002 0.000 0.200 123 D C 1.761 178.096 176.300 0.058 0.000 0.978 123 D CA 0.387 54.432 54.000 0.075 0.000 0.833 123 D CB -0.372 40.482 40.800 0.089 0.000 0.961 123 D HN 0.187 nan 8.370 nan 0.000 0.470 124 F N 0.767 120.682 119.950 -0.059 0.000 2.102 124 F HA -0.225 4.301 4.527 -0.003 0.000 0.298 124 F C 1.986 177.631 175.800 -0.258 0.000 1.105 124 F CA 1.255 59.150 58.000 -0.177 0.000 1.239 124 F CB -0.606 38.213 39.000 -0.302 0.000 0.991 124 F HN -0.095 nan 8.300 nan 0.000 0.474 125 Y N 0.699 120.880 120.300 -0.199 0.000 2.293 125 Y HA -0.167 4.382 4.550 -0.002 0.000 0.291 125 Y C 2.386 178.127 175.900 -0.265 0.000 1.137 125 Y CA 1.502 59.419 58.100 -0.305 0.000 1.202 125 Y CB -0.917 37.480 38.460 -0.106 0.000 0.990 125 Y HN 0.062 nan 8.280 nan 0.000 0.537 126 D N -0.243 120.116 120.400 -0.068 0.000 2.104 126 D HA -0.168 4.470 4.640 -0.002 0.000 0.194 126 D C 2.166 178.320 176.300 -0.243 0.000 0.994 126 D CA 1.117 55.047 54.000 -0.116 0.000 0.830 126 D CB -0.475 40.269 40.800 -0.093 0.000 0.959 126 D HN 0.228 nan 8.370 nan 0.000 0.452 127 L N 0.747 121.763 121.223 -0.343 0.000 2.109 127 L HA -0.011 4.328 4.340 -0.002 0.000 0.207 127 L C 2.245 178.725 176.870 -0.649 0.000 1.086 127 L CA 1.387 55.884 54.840 -0.572 0.000 0.760 127 L CB -0.349 41.339 42.059 -0.618 0.000 0.910 127 L HN -0.140 nan 8.230 nan 0.000 0.437 128 R N -0.293 119.859 120.500 -0.580 0.000 2.105 128 R HA -0.230 4.108 4.340 -0.002 0.000 0.239 128 R C 2.278 178.464 176.300 -0.190 0.000 1.135 128 R CA 1.693 57.538 56.100 -0.425 0.000 0.967 128 R CB -0.541 29.306 30.300 -0.755 0.000 0.861 128 R HN 0.611 nan 8.270 nan 0.000 0.442 129 N N 0.491 119.080 118.700 -0.184 0.000 2.043 129 N HA -0.206 4.532 4.740 -0.002 0.000 0.193 129 N C 1.126 176.588 175.510 -0.081 0.000 1.037 129 N CA 1.536 54.530 53.050 -0.092 0.000 0.851 129 N CB 0.027 38.464 38.487 -0.084 0.000 1.027 129 N HN 0.132 nan 8.380 nan 0.000 0.422 130 K N 0.323 120.628 120.400 -0.159 0.000 2.057 130 K HA -0.066 4.252 4.320 -0.002 0.000 0.206 130 K C 2.059 178.666 176.600 0.012 0.000 1.050 130 K CA 0.627 56.841 56.287 -0.122 0.000 0.935 130 K CB -0.786 31.565 32.500 -0.247 0.000 0.715 130 K HN 0.231 nan 8.250 nan 0.000 0.439 131 F N 2.360 122.245 119.950 -0.108 0.000 2.126 131 F HA -0.161 4.365 4.527 -0.002 0.000 0.299 131 F C 2.448 178.231 175.800 -0.029 0.000 1.096 131 F CA 1.105 59.065 58.000 -0.065 0.000 1.255 131 F CB -0.750 38.221 39.000 -0.048 0.000 0.997 131 F HN 0.079 nan 8.300 nan 0.000 0.479 132 Q N -0.298 119.600 119.800 0.163 0.000 2.079 132 Q HA -0.112 4.226 4.340 -0.002 0.000 0.200 132 Q C 2.268 178.309 176.000 0.069 0.000 0.974 132 Q CA 1.907 57.766 55.803 0.093 0.000 0.840 132 Q CB -1.211 27.561 28.738 0.056 0.000 0.898 132 Q HN 0.342 nan 8.270 nan 0.000 0.430 133 T N 1.826 116.414 114.554 0.057 0.000 2.720 133 T HA -0.164 4.185 4.350 -0.002 0.000 0.268 133 T C 1.781 176.519 174.700 0.063 0.000 1.037 133 T CA 1.467 63.595 62.100 0.046 0.000 1.144 133 T CB -0.234 68.651 68.868 0.028 0.000 0.864 133 T HN 0.270 nan 8.240 nan 0.000 0.444 134 M N 0.606 120.262 119.600 0.093 0.000 2.080 134 M HA -0.094 4.384 4.480 -0.002 0.000 0.260 134 M C 2.059 178.407 176.300 0.080 0.000 1.068 134 M CA 1.713 57.078 55.300 0.109 0.000 1.109 134 M CB -0.373 32.333 32.600 0.176 0.000 1.342 134 M HN 0.241 nan 8.290 nan 0.000 0.405 135 L N -0.222 121.044 121.223 0.071 0.000 2.042 135 L HA -0.271 4.068 4.340 -0.002 0.000 0.210 135 L C 2.655 179.547 176.870 0.036 0.000 1.076 135 L CA 1.807 56.672 54.840 0.041 0.000 0.749 135 L CB -0.859 41.219 42.059 0.032 0.000 0.893 135 L HN 0.490 nan 8.230 nan 0.000 0.432 136 Q N 0.351 120.175 119.800 0.039 0.000 2.050 136 Q HA -0.211 4.128 4.340 -0.002 0.000 0.202 136 Q C 2.378 178.398 176.000 0.032 0.000 0.980 136 Q CA 1.584 57.407 55.803 0.032 0.000 0.840 136 Q CB -0.070 28.686 28.738 0.031 0.000 0.898 136 Q HN 0.481 nan 8.270 nan 0.000 0.424 137 L N 0.574 121.820 121.223 0.039 0.000 2.012 137 L HA -0.211 4.127 4.340 -0.002 0.000 0.210 137 L C 2.570 179.463 176.870 0.039 0.000 1.073 137 L CA 1.236 56.100 54.840 0.040 0.000 0.748 137 L CB -0.620 41.468 42.059 0.048 0.000 0.891 137 L HN 0.275 nan 8.230 nan 0.000 0.431 138 E N 0.137 120.363 120.200 0.042 0.000 2.058 138 E HA -0.283 4.065 4.350 -0.002 0.000 0.194 138 E C 2.192 178.809 176.600 0.028 0.000 0.997 138 E CA 1.442 57.864 56.400 0.037 0.000 0.801 138 E CB -0.242 29.479 29.700 0.035 0.000 0.746 138 E HN 0.579 nan 8.360 nan 0.000 0.450 139 Q N 0.502 120.317 119.800 0.025 0.000 2.077 139 Q HA -0.234 4.105 4.340 -0.002 0.000 0.206 139 Q C 2.293 178.305 176.000 0.020 0.000 0.989 139 Q CA 1.838 57.653 55.803 0.020 0.000 0.853 139 Q CB -0.143 28.607 28.738 0.019 0.000 0.907 139 Q HN 0.368 nan 8.270 nan 0.000 0.418 140 Q N -0.102 119.711 119.800 0.021 0.000 2.119 140 Q HA -0.127 4.211 4.340 -0.002 0.000 0.201 140 Q C 2.071 178.083 176.000 0.020 0.000 0.972 140 Q CA 1.029 56.843 55.803 0.020 0.000 0.847 140 Q CB -0.058 28.692 28.738 0.020 0.000 0.903 140 Q HN 0.438 nan 8.270 nan 0.000 0.433 141 I N 0.738 121.321 120.570 0.023 0.000 2.252 141 I HA -0.286 3.883 4.170 -0.002 0.000 0.245 141 I C 2.200 178.329 176.117 0.020 0.000 1.102 141 I CA 1.259 62.573 61.300 0.023 0.000 1.385 141 I CB -0.168 37.848 38.000 0.027 0.000 1.064 141 I HN 0.232 nan 8.210 nan 0.000 0.414 142 Q N 0.956 120.769 119.800 0.020 0.000 2.226 142 Q HA -0.020 4.319 4.340 -0.002 0.000 0.204 142 Q C 1.298 177.307 176.000 0.015 0.000 0.975 142 Q CA 0.739 56.553 55.803 0.018 0.000 0.866 142 Q CB -0.264 28.486 28.738 0.019 0.000 0.915 142 Q HN 0.545 nan 8.270 nan 0.000 0.440 143 A N 0.000 122.829 122.820 0.015 0.000 2.254 143 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 143 A CA 0.000 52.045 52.037 0.013 0.000 0.836 143 A CB 0.000 19.008 19.000 0.013 0.000 0.831 143 A HN 0.000 nan 8.150 nan 0.000 0.486