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 3dwl_1_K DATA FIRST_RESID 3 DATA SEQUENCE NTLRPYLNAV RSTLTASLAL EEFSSEIVER QSQPEVEVGR SPEILLKPLV DATA SEQUENCE VSRNEQEQCL IESSVNSVRF SIRIKQVDEI ERILVRKFMQ FLMGRAESFF DATA SEQUENCE ILRRKPVQGY DISFLITNYH TEEMLKHKLV DFIIEFMEEV DAEISEMKLF DATA SEQUENCE LNGRARLVAE TYLSCF 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.527 175.510 0.028 0.000 1.280 3 N CA 0.000 53.062 53.050 0.019 0.000 0.885 3 N CB 0.000 38.494 38.487 0.012 0.000 1.341 4 T N -0.489 114.086 114.554 0.035 0.000 3.129 4 T HA 0.432 4.782 4.350 -0.000 0.000 0.267 4 T C 1.476 176.235 174.700 0.099 0.000 1.018 4 T CA 0.739 62.869 62.100 0.050 0.000 0.903 4 T CB -0.250 68.633 68.868 0.026 0.000 1.067 4 T HN 0.300 nan 8.240 nan 0.000 0.549 5 L N 0.032 121.312 121.223 0.096 0.000 2.395 5 L HA 0.508 4.848 4.340 -0.000 0.000 0.218 5 L C 2.848 179.781 176.870 0.105 0.000 1.130 5 L CA 1.748 56.670 54.840 0.137 0.000 0.826 5 L CB -1.961 40.151 42.059 0.087 0.000 0.941 5 L HN 0.581 nan 8.230 nan 0.000 0.451 6 R N 0.361 120.905 120.500 0.073 0.000 2.066 6 R HA 0.074 4.414 4.340 -0.000 0.000 0.224 6 R C 0.794 177.126 176.300 0.054 0.000 1.122 6 R CA 1.339 57.465 56.100 0.044 0.000 0.974 6 R CB -2.195 28.122 30.300 0.028 0.000 0.871 6 R HN 0.698 nan 8.270 nan 0.000 0.435 7 P HA -0.057 nan 4.420 nan 0.000 0.225 7 P C 0.906 178.291 177.300 0.141 0.000 1.156 7 P CA 0.421 63.571 63.100 0.082 0.000 0.787 7 P CB -0.117 31.626 31.700 0.071 0.000 0.802 8 Y N 1.312 121.625 120.300 0.022 0.000 2.092 8 Y HA -0.141 4.409 4.550 -0.000 0.000 0.282 8 Y C 1.939 177.864 175.900 0.041 0.000 1.126 8 Y CA 1.290 59.410 58.100 0.033 0.000 1.111 8 Y CB -1.304 37.176 38.460 0.034 0.000 0.987 8 Y HN -0.230 nan 8.280 nan 0.000 0.489 9 L N 0.498 121.601 121.223 -0.199 0.000 2.261 9 L HA -0.257 4.083 4.340 -0.000 0.000 0.216 9 L C 2.087 178.886 176.870 -0.119 0.000 1.114 9 L CA 1.571 56.247 54.840 -0.274 0.000 0.777 9 L CB -0.754 41.189 42.059 -0.193 0.000 0.910 9 L HN 0.396 nan 8.230 nan 0.000 0.440 10 N N 0.131 118.809 118.700 -0.038 0.000 2.058 10 N HA -0.179 4.561 4.740 -0.000 0.000 0.191 10 N C 1.973 177.481 175.510 -0.003 0.000 1.037 10 N CA 1.192 54.234 53.050 -0.013 0.000 0.848 10 N CB -0.160 38.334 38.487 0.012 0.000 1.021 10 N HN 0.307 nan 8.380 nan 0.000 0.422 11 A N 0.726 123.568 122.820 0.037 0.000 1.972 11 A HA -0.077 4.243 4.320 -0.000 0.000 0.219 11 A C 2.336 179.945 177.584 0.043 0.000 1.169 11 A CA 1.045 53.117 52.037 0.059 0.000 0.635 11 A CB -0.566 18.503 19.000 0.115 0.000 0.810 11 A HN 0.117 nan 8.150 nan 0.000 0.446 12 V N 0.017 119.934 119.914 0.005 0.000 2.307 12 V HA -0.242 3.878 4.120 -0.000 0.000 0.245 12 V C 2.611 178.652 176.094 -0.088 0.000 1.045 12 V CA 2.259 64.546 62.300 -0.022 0.000 1.024 12 V CB -0.860 30.907 31.823 -0.094 0.000 0.651 12 V HN 0.725 nan 8.190 nan 0.000 0.449 13 R N 0.528 120.971 120.500 -0.096 0.000 2.070 13 R HA -0.153 4.187 4.340 -0.000 0.000 0.233 13 R C 2.464 178.725 176.300 -0.065 0.000 1.137 13 R CA 2.062 58.104 56.100 -0.097 0.000 0.945 13 R CB -0.531 29.724 30.300 -0.076 0.000 0.845 13 R HN 0.451 nan 8.270 nan 0.000 0.430 14 S N -0.140 115.539 115.700 -0.036 0.000 2.383 14 S HA -0.156 4.314 4.470 -0.000 0.000 0.229 14 S C 1.776 176.365 174.600 -0.018 0.000 1.030 14 S CA 1.811 59.999 58.200 -0.020 0.000 1.002 14 S CB -0.367 62.831 63.200 -0.004 0.000 0.829 14 S HN 0.535 nan 8.310 nan 0.000 0.467 15 T N 2.707 117.254 114.554 -0.013 0.000 2.588 15 T HA -0.040 4.310 4.350 -0.000 0.000 0.261 15 T C 1.769 176.446 174.700 -0.038 0.000 1.069 15 T CA 1.120 63.216 62.100 -0.006 0.000 1.172 15 T CB -0.608 68.276 68.868 0.026 0.000 0.863 15 T HN 0.106 nan 8.240 nan 0.000 0.408 16 L N 1.255 122.422 121.223 -0.092 0.000 2.051 16 L HA -0.165 4.175 4.340 -0.000 0.000 0.214 16 L C 2.839 179.657 176.870 -0.087 0.000 1.076 16 L CA 1.824 56.579 54.840 -0.142 0.000 0.758 16 L CB -1.521 40.371 42.059 -0.278 0.000 0.890 16 L HN 0.349 nan 8.230 nan 0.000 0.433 17 T N -0.936 113.580 114.554 -0.064 0.000 2.737 17 T HA -0.250 4.100 4.350 -0.000 0.000 0.269 17 T C 1.876 176.562 174.700 -0.022 0.000 1.040 17 T CA 1.458 63.538 62.100 -0.033 0.000 1.142 17 T CB -0.410 68.443 68.868 -0.024 0.000 0.861 17 T HN 0.477 nan 8.240 nan 0.000 0.456 18 A N 0.582 123.389 122.820 -0.022 0.000 1.878 18 A HA 0.149 4.469 4.320 -0.000 0.000 0.213 18 A C 2.358 179.934 177.584 -0.014 0.000 1.192 18 A CA 1.159 53.188 52.037 -0.013 0.000 0.619 18 A CB -0.696 18.299 19.000 -0.008 0.000 0.837 18 A HN 0.390 nan 8.150 nan 0.000 0.446 19 S N -1.086 114.604 115.700 -0.016 0.000 2.720 19 S HA 0.156 4.626 4.470 -0.000 0.000 0.222 19 S C 0.310 174.903 174.600 -0.013 0.000 0.958 19 S CA 0.255 58.449 58.200 -0.009 0.000 0.943 19 S CB -0.416 62.785 63.200 0.003 0.000 0.779 19 S HN 0.334 nan 8.310 nan 0.000 0.526 20 L N 1.557 122.768 121.223 -0.020 0.000 2.861 20 L HA 0.590 4.930 4.340 -0.000 0.000 0.290 20 L C -0.374 176.491 176.870 -0.008 0.000 1.346 20 L CA -0.037 54.793 54.840 -0.016 0.000 0.779 20 L CB 0.436 42.471 42.059 -0.040 0.000 1.143 20 L HN 0.051 nan 8.230 nan 0.000 0.548 21 A N 2.227 125.043 122.820 -0.008 0.000 2.709 21 A HA 0.748 5.067 4.320 -0.000 0.000 0.332 21 A C -1.137 176.441 177.584 -0.011 0.000 1.241 21 A CA -0.300 51.733 52.037 -0.007 0.000 0.782 21 A CB 0.017 19.013 19.000 -0.006 0.000 1.109 21 A HN 0.326 nan 8.150 nan 0.000 0.472 22 L N 0.910 122.126 121.223 -0.013 0.000 2.346 22 L HA 0.828 5.168 4.340 -0.000 0.000 0.276 22 L C 0.586 177.438 176.870 -0.029 0.000 1.006 22 L CA -0.676 54.151 54.840 -0.021 0.000 0.817 22 L CB 1.447 43.494 42.059 -0.020 0.000 1.272 22 L HN 0.626 nan 8.230 nan 0.000 0.421 23 E N 1.182 121.371 120.200 -0.018 0.000 2.280 23 E HA 0.388 4.738 4.350 -0.000 0.000 0.261 23 E C -0.424 176.163 176.600 -0.022 0.000 1.088 23 E CA -0.805 55.589 56.400 -0.011 0.000 0.915 23 E CB 1.123 30.840 29.700 0.029 0.000 1.141 23 E HN 0.683 nan 8.360 nan 0.000 0.433 24 E N 0.018 120.187 120.200 -0.051 0.000 2.290 24 E HA 0.407 4.757 4.350 -0.000 0.000 0.277 24 E C -1.607 175.018 176.600 0.041 0.000 1.035 24 E CA -0.049 56.295 56.400 -0.095 0.000 0.873 24 E CB 0.116 29.722 29.700 -0.155 0.000 1.029 24 E HN 0.454 nan 8.360 nan 0.000 0.419 25 F N 3.813 123.700 119.950 -0.106 0.000 2.536 25 F HA 0.372 4.899 4.527 -0.000 0.000 0.322 25 F C -0.592 175.191 175.800 -0.028 0.000 1.144 25 F CA -0.574 57.394 58.000 -0.053 0.000 0.924 25 F CB 1.698 40.675 39.000 -0.039 0.000 1.181 25 F HN 0.421 nan 8.300 nan 0.000 0.438 26 S N 3.620 119.035 115.700 -0.475 0.000 2.554 26 S HA 0.530 5.000 4.470 -0.000 0.000 0.278 26 S C -0.037 174.372 174.600 -0.318 0.000 1.242 26 S CA -0.454 57.579 58.200 -0.279 0.000 1.051 26 S CB 0.726 63.787 63.200 -0.232 0.000 0.986 26 S HN 0.844 nan 8.310 nan 0.000 0.502 27 S N 3.320 118.990 115.700 -0.050 0.000 2.606 27 S HA 0.248 4.718 4.470 -0.000 0.000 0.257 27 S C 0.087 174.685 174.600 -0.003 0.000 1.327 27 S CA -0.150 58.080 58.200 0.050 0.000 0.984 27 S CB 0.213 63.455 63.200 0.070 0.000 0.941 27 S HN 0.784 nan 8.310 nan 0.000 0.576 28 E N -0.204 120.029 120.200 0.055 0.000 2.624 28 E HA 0.352 4.702 4.350 -0.000 0.000 0.210 28 E C 0.222 176.840 176.600 0.030 0.000 0.997 28 E CA -0.064 56.355 56.400 0.032 0.000 0.999 28 E CB 0.324 30.060 29.700 0.060 0.000 1.040 28 E HN 0.521 nan 8.360 nan 0.000 0.469 29 I N -0.775 119.814 120.570 0.030 0.000 3.623 29 I HA 0.138 4.308 4.170 -0.000 0.000 0.253 29 I C 0.574 176.701 176.117 0.017 0.000 1.144 29 I CA 0.314 61.629 61.300 0.026 0.000 1.461 29 I CB -0.241 37.779 38.000 0.033 0.000 1.575 29 I HN -0.180 nan 8.210 nan 0.000 0.445 30 V N 2.220 122.145 119.914 0.018 0.000 2.546 30 V HA 0.406 4.526 4.120 -0.000 0.000 0.284 30 V C 0.844 176.941 176.094 0.005 0.000 1.050 30 V CA -0.795 61.512 62.300 0.013 0.000 0.981 30 V CB 0.286 32.119 31.823 0.017 0.000 0.990 30 V HN 0.541 nan 8.190 nan 0.000 0.474 31 E N 3.556 123.757 120.200 0.001 0.000 2.562 31 E HA 0.351 4.701 4.350 -0.000 0.000 0.241 31 E C 1.211 177.807 176.600 -0.007 0.000 1.136 31 E CA 0.477 56.875 56.400 -0.004 0.000 0.952 31 E CB -1.050 28.648 29.700 -0.003 0.000 0.975 31 E HN 1.808 nan 8.360 nan 0.000 0.494 32 R N 2.085 122.577 120.500 -0.014 0.000 3.188 32 R HA -0.163 4.177 4.340 -0.000 0.000 0.247 32 R C 0.272 176.566 176.300 -0.010 0.000 0.918 32 R CA 1.730 57.819 56.100 -0.019 0.000 0.629 32 R CB -2.599 27.689 30.300 -0.019 0.000 1.087 32 R HN 0.837 nan 8.270 nan 0.000 0.462 33 Q N -0.641 119.157 119.800 -0.004 0.000 2.576 33 Q HA 0.819 5.158 4.340 -0.000 0.000 0.249 33 Q C -0.385 175.632 176.000 0.028 0.000 1.041 33 Q CA -0.133 55.678 55.803 0.013 0.000 0.928 33 Q CB 2.270 31.019 28.738 0.018 0.000 1.302 33 Q HN 0.736 nan 8.270 nan 0.000 0.504 34 S N 1.065 116.802 115.700 0.061 0.000 2.446 34 S HA 0.190 4.660 4.470 -0.000 0.000 0.230 34 S C -1.574 173.111 174.600 0.141 0.000 1.051 34 S CA -0.614 57.654 58.200 0.112 0.000 1.113 34 S CB 0.297 63.592 63.200 0.158 0.000 1.184 34 S HN 0.489 nan 8.310 nan 0.000 0.435 35 Q N 3.814 123.690 119.800 0.126 0.000 2.387 35 Q HA 0.597 4.937 4.340 -0.000 0.000 0.273 35 Q C -3.018 173.058 176.000 0.127 0.000 1.089 35 Q CA -2.675 53.196 55.803 0.113 0.000 0.824 35 Q CB 0.997 29.777 28.738 0.070 0.000 1.367 35 Q HN 0.352 nan 8.270 nan 0.000 0.443 36 P HA -0.053 nan 4.420 nan 0.000 0.250 36 P C 0.250 177.592 177.300 0.070 0.000 1.161 36 P CA 0.392 63.551 63.100 0.097 0.000 0.863 36 P CB 0.324 32.078 31.700 0.090 0.000 0.827 37 E N 2.230 122.467 120.200 0.061 0.000 2.401 37 E HA -0.091 4.259 4.350 -0.000 0.000 0.199 37 E C 1.548 178.152 176.600 0.007 0.000 1.023 37 E CA 0.638 57.057 56.400 0.032 0.000 0.859 37 E CB -0.071 29.619 29.700 -0.018 0.000 0.780 37 E HN 0.264 nan 8.360 nan 0.000 0.523 38 V N 0.842 120.763 119.914 0.012 0.000 2.951 38 V HA -0.105 4.015 4.120 -0.000 0.000 0.255 38 V C 1.871 177.975 176.094 0.016 0.000 1.088 38 V CA 1.160 63.465 62.300 0.008 0.000 1.109 38 V CB 0.078 31.910 31.823 0.015 0.000 0.724 38 V HN 0.060 nan 8.190 nan 0.000 0.471 39 E N 0.110 120.326 120.200 0.027 0.000 2.170 39 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 39 E C 2.158 178.771 176.600 0.021 0.000 0.981 39 E CA 1.612 58.028 56.400 0.025 0.000 0.830 39 E CB 0.020 29.740 29.700 0.034 0.000 0.775 39 E HN 0.688 nan 8.360 nan 0.000 0.470 40 V N -2.009 117.921 119.914 0.026 0.000 2.379 40 V HA 0.206 4.326 4.120 -0.000 0.000 0.243 40 V C 1.796 177.901 176.094 0.017 0.000 1.035 40 V CA 1.277 63.592 62.300 0.024 0.000 1.035 40 V CB -1.151 30.692 31.823 0.034 0.000 0.673 40 V HN 0.254 nan 8.190 nan 0.000 0.457 41 G N 0.754 109.562 108.800 0.013 0.000 2.180 41 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.263 41 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.263 41 G C 0.723 175.627 174.900 0.006 0.000 0.989 41 G CA 0.780 45.883 45.100 0.004 0.000 0.692 41 G HN 0.637 nan 8.290 nan 0.000 0.526 42 R N 0.612 121.121 120.500 0.016 0.000 4.518 42 R HA 0.402 4.742 4.340 -0.000 0.000 0.243 42 R C 0.041 176.355 176.300 0.024 0.000 1.720 42 R CA 0.736 56.847 56.100 0.019 0.000 1.526 42 R CB -0.497 29.817 30.300 0.024 0.000 1.425 42 R HN 0.751 nan 8.270 nan 0.000 0.787 43 S N -0.942 114.765 115.700 0.012 0.000 2.508 43 S HA 0.108 4.578 4.470 -0.000 0.000 0.182 43 S C -2.227 172.362 174.600 -0.018 0.000 0.683 43 S CA -0.987 57.219 58.200 0.010 0.000 0.912 43 S CB 1.187 64.406 63.200 0.031 0.000 1.441 43 S HN 0.154 nan 8.310 nan 0.000 0.414 44 P HA -0.168 nan 4.420 nan 0.000 0.220 44 P C 1.419 178.700 177.300 -0.032 0.000 1.148 44 P CA 1.569 64.657 63.100 -0.020 0.000 0.803 44 P CB -0.056 31.639 31.700 -0.008 0.000 0.782 45 E N -0.383 119.801 120.200 -0.027 0.000 2.187 45 E HA -0.196 4.154 4.350 -0.000 0.000 0.199 45 E C 1.558 178.106 176.600 -0.086 0.000 1.004 45 E CA 1.142 57.521 56.400 -0.035 0.000 0.813 45 E CB -0.801 28.896 29.700 -0.005 0.000 0.736 45 E HN 0.217 nan 8.360 nan 0.000 0.468 46 I N 0.472 120.961 120.570 -0.135 0.000 3.790 46 I HA 0.121 4.291 4.170 -0.000 0.000 0.305 46 I C 0.691 176.696 176.117 -0.187 0.000 1.253 46 I CA 0.007 61.153 61.300 -0.257 0.000 1.355 46 I CB 0.349 38.074 38.000 -0.458 0.000 1.137 46 I HN 0.024 nan 8.210 nan 0.000 0.435 47 L N 0.540 121.696 121.223 -0.113 0.000 2.439 47 L HA 0.187 4.527 4.340 -0.000 0.000 0.269 47 L C 0.121 176.956 176.870 -0.058 0.000 1.179 47 L CA 0.043 54.838 54.840 -0.074 0.000 0.828 47 L CB 0.408 42.440 42.059 -0.045 0.000 1.106 47 L HN 0.015 nan 8.230 nan 0.000 0.467 48 L N 1.327 122.525 121.223 -0.043 0.000 2.902 48 L HA 0.459 4.798 4.340 -0.000 0.000 0.229 48 L C 0.117 176.979 176.870 -0.014 0.000 1.324 48 L CA -0.755 54.068 54.840 -0.028 0.000 1.230 48 L CB 0.534 42.579 42.059 -0.024 0.000 2.134 48 L HN 0.469 nan 8.230 nan 0.000 0.567 49 K N 1.525 121.922 120.400 -0.005 0.000 2.183 49 K HA 0.352 4.672 4.320 -0.000 0.000 0.274 49 K C -2.462 174.145 176.600 0.012 0.000 1.009 49 K CA -1.670 54.620 56.287 0.004 0.000 0.888 49 K CB 1.216 33.720 32.500 0.007 0.000 1.078 49 K HN 0.171 nan 8.250 nan 0.000 0.459 50 P HA 0.170 nan 4.420 nan 0.000 0.279 50 P C -1.087 176.235 177.300 0.037 0.000 1.239 50 P CA -0.538 62.577 63.100 0.025 0.000 0.789 50 P CB 0.789 32.499 31.700 0.018 0.000 0.933 51 L N 2.632 123.887 121.223 0.053 0.000 2.341 51 L HA 0.571 4.911 4.340 -0.000 0.000 0.267 51 L C 0.403 177.328 176.870 0.093 0.000 1.009 51 L CA -1.071 53.810 54.840 0.068 0.000 0.819 51 L CB 1.611 43.713 42.059 0.071 0.000 1.323 51 L HN 0.288 nan 8.230 nan 0.000 0.425 52 V N -0.148 119.827 119.914 0.101 0.000 2.769 52 V HA 0.853 4.973 4.120 -0.000 0.000 0.312 52 V C -0.681 175.500 176.094 0.144 0.000 1.061 52 V CA -0.654 61.727 62.300 0.135 0.000 0.931 52 V CB 2.276 34.179 31.823 0.133 0.000 1.010 52 V HN 0.375 nan 8.190 nan 0.000 0.433 53 V N 4.483 124.516 119.914 0.198 0.000 2.380 53 V HA 0.562 4.682 4.120 -0.000 0.000 0.286 53 V C 0.565 176.776 176.094 0.195 0.000 1.015 53 V CA 0.322 62.754 62.300 0.220 0.000 0.834 53 V CB 1.052 33.059 31.823 0.305 0.000 1.009 53 V HN 1.293 nan 8.190 nan 0.000 0.428 54 S N 5.120 120.847 115.700 0.045 0.000 2.607 54 S HA 0.659 5.129 4.470 -0.000 0.000 0.272 54 S C 0.640 175.016 174.600 -0.374 0.000 1.166 54 S CA -0.081 58.047 58.200 -0.120 0.000 1.021 54 S CB 2.057 65.210 63.200 -0.078 0.000 1.113 54 S HN 0.753 nan 8.310 nan 0.000 0.531 55 R N -0.332 119.918 120.500 -0.418 0.000 3.359 55 R HA 0.109 4.448 4.340 -0.000 0.000 0.098 55 R C -1.159 175.002 176.300 -0.232 0.000 0.779 55 R CA 0.661 56.492 56.100 -0.450 0.000 1.967 55 R CB -0.292 29.483 30.300 -0.876 0.000 1.617 55 R HN 0.863 nan 8.270 nan 0.000 0.469 56 N N -1.394 117.180 118.700 -0.211 0.000 3.106 56 N HA 0.163 4.903 4.740 -0.000 0.000 0.253 56 N C 0.213 175.654 175.510 -0.114 0.000 1.506 56 N CA 0.127 53.101 53.050 -0.127 0.000 0.876 56 N CB 0.392 38.819 38.487 -0.101 0.000 1.452 56 N HN -0.032 nan 8.380 nan 0.000 0.542 57 E N -0.408 119.742 120.200 -0.083 0.000 2.187 57 E HA -0.250 4.100 4.350 -0.000 0.000 0.199 57 E C 1.248 177.795 176.600 -0.087 0.000 1.004 57 E CA 1.903 58.258 56.400 -0.075 0.000 0.813 57 E CB -0.834 28.831 29.700 -0.058 0.000 0.736 57 E HN 0.591 nan 8.360 nan 0.000 0.468 58 Q N 0.171 119.919 119.800 -0.087 0.000 1.922 58 Q HA 0.054 4.394 4.340 -0.000 0.000 0.201 58 Q C 0.665 176.605 176.000 -0.099 0.000 0.979 58 Q CA 0.902 56.655 55.803 -0.084 0.000 0.841 58 Q CB -0.378 28.322 28.738 -0.065 0.000 0.903 58 Q HN 0.721 nan 8.270 nan 0.000 0.431 59 E N 1.630 121.762 120.200 -0.113 0.000 2.283 59 E HA 0.219 4.569 4.350 -0.000 0.000 0.278 59 E C -0.027 176.473 176.600 -0.167 0.000 1.027 59 E CA -0.166 56.171 56.400 -0.106 0.000 0.843 59 E CB 0.799 30.445 29.700 -0.090 0.000 1.062 59 E HN 0.203 nan 8.360 nan 0.000 0.401 60 Q N 0.596 120.378 119.800 -0.031 0.000 2.874 60 Q HA 0.571 4.911 4.340 -0.000 0.000 0.303 60 Q C -1.635 174.501 176.000 0.226 0.000 0.876 60 Q CA -1.074 54.761 55.803 0.054 0.000 0.765 60 Q CB 1.096 29.830 28.738 -0.006 0.000 1.478 60 Q HN 0.725 nan 8.270 nan 0.000 0.434 61 C N -0.191 119.291 119.300 0.304 0.000 3.006 61 C HA 0.824 5.284 4.460 -0.000 0.000 0.359 61 C C -0.767 174.355 174.990 0.220 0.000 1.103 61 C CA -0.939 58.244 59.018 0.274 0.000 1.286 61 C CB 0.390 28.197 27.740 0.111 0.000 1.694 61 C HN 1.068 nan 8.230 nan 0.000 0.511 62 L N 1.692 122.931 121.223 0.027 0.000 2.331 62 L HA 0.967 5.307 4.340 -0.000 0.000 0.275 62 L C -1.234 175.641 176.870 0.009 0.000 1.022 62 L CA -0.634 54.199 54.840 -0.013 0.000 0.812 62 L CB 1.289 43.272 42.059 -0.128 0.000 1.257 62 L HN 0.719 nan 8.230 nan 0.000 0.435 63 I N 2.573 123.211 120.570 0.114 0.000 2.448 63 I HA 0.357 4.527 4.170 -0.000 0.000 0.281 63 I C -0.748 175.419 176.117 0.082 0.000 1.027 63 I CA -0.010 61.398 61.300 0.180 0.000 1.111 63 I CB 1.740 39.870 38.000 0.216 0.000 1.236 63 I HN 0.632 nan 8.210 nan 0.000 0.452 64 E N 4.045 124.279 120.200 0.057 0.000 2.092 64 E HA 0.530 4.880 4.350 -0.000 0.000 0.271 64 E C -0.713 175.907 176.600 0.034 0.000 0.919 64 E CA -0.449 55.967 56.400 0.027 0.000 0.760 64 E CB 1.688 31.388 29.700 -0.001 0.000 1.106 64 E HN 0.415 nan 8.360 nan 0.000 0.408 65 S N 1.991 117.703 115.700 0.020 0.000 2.503 65 S HA 0.621 5.091 4.470 -0.000 0.000 0.301 65 S C -0.718 173.872 174.600 -0.016 0.000 1.087 65 S CA -0.543 57.663 58.200 0.011 0.000 1.042 65 S CB 0.956 64.162 63.200 0.010 0.000 1.043 65 S HN 0.520 nan 8.310 nan 0.000 0.489 66 S N 2.326 118.010 115.700 -0.028 0.000 2.661 66 S HA 0.488 4.957 4.470 -0.000 0.000 0.285 66 S C 0.846 175.390 174.600 -0.094 0.000 1.138 66 S CA -0.464 57.694 58.200 -0.070 0.000 0.855 66 S CB 0.852 64.011 63.200 -0.068 0.000 1.136 66 S HN 0.606 nan 8.310 nan 0.000 0.484 67 V N 1.504 121.311 119.914 -0.177 0.000 2.324 67 V HA -0.194 3.926 4.120 -0.000 0.000 0.250 67 V C 1.868 177.900 176.094 -0.103 0.000 1.060 67 V CA 2.835 65.020 62.300 -0.192 0.000 1.042 67 V CB -1.013 30.561 31.823 -0.416 0.000 0.650 67 V HN 1.006 nan 8.190 nan 0.000 0.450 68 N N -1.845 116.808 118.700 -0.079 0.000 2.197 68 N HA 0.113 4.853 4.740 -0.000 0.000 0.201 68 N C 0.091 175.601 175.510 -0.000 0.000 1.148 68 N CA 0.379 53.419 53.050 -0.015 0.000 0.883 68 N CB 0.959 39.478 38.487 0.053 0.000 1.012 68 N HN 0.452 nan 8.380 nan 0.000 0.507 69 S N -0.541 115.163 115.700 0.006 0.000 2.570 69 S HA 0.568 5.038 4.470 -0.000 0.000 0.270 69 S C -1.741 172.885 174.600 0.044 0.000 1.149 69 S CA -0.642 57.585 58.200 0.044 0.000 0.837 69 S CB 2.482 65.721 63.200 0.066 0.000 1.124 69 S HN -0.016 nan 8.310 nan 0.000 0.465 70 V N 1.582 121.543 119.914 0.078 0.000 2.925 70 V HA 0.703 4.823 4.120 -0.000 0.000 0.311 70 V C -1.256 174.914 176.094 0.126 0.000 1.104 70 V CA -0.805 61.546 62.300 0.085 0.000 0.954 70 V CB 2.079 33.946 31.823 0.075 0.000 1.022 70 V HN 0.836 nan 8.190 nan 0.000 0.427 71 R N 4.796 125.366 120.500 0.116 0.000 2.352 71 R HA 0.425 4.764 4.340 -0.000 0.000 0.304 71 R C -1.834 174.559 176.300 0.155 0.000 1.104 71 R CA -0.475 55.695 56.100 0.117 0.000 0.991 71 R CB 0.867 31.192 30.300 0.041 0.000 1.140 71 R HN 0.595 nan 8.270 nan 0.000 0.540 72 F N 3.073 123.066 119.950 0.072 0.000 2.405 72 F HA 0.458 4.985 4.527 -0.000 0.000 0.355 72 F C -0.918 174.934 175.800 0.087 0.000 1.121 72 F CA -0.218 57.834 58.000 0.087 0.000 1.112 72 F CB 1.461 40.545 39.000 0.140 0.000 1.126 72 F HN 0.321 nan 8.300 nan 0.000 0.481 73 S N 6.945 122.272 115.700 -0.623 0.000 2.500 73 S HA 0.676 5.146 4.470 -0.000 0.000 0.301 73 S C -0.598 173.680 174.600 -0.536 0.000 1.092 73 S CA -0.661 57.195 58.200 -0.572 0.000 1.030 73 S CB 1.471 64.242 63.200 -0.715 0.000 1.031 73 S HN 0.514 nan 8.310 nan 0.000 0.483 74 I N 2.078 122.527 120.570 -0.201 0.000 2.493 74 I HA 0.524 4.694 4.170 -0.000 0.000 0.298 74 I C 0.174 176.406 176.117 0.191 0.000 0.998 74 I CA -0.728 60.573 61.300 0.002 0.000 1.137 74 I CB 1.631 39.666 38.000 0.058 0.000 1.310 74 I HN 0.416 nan 8.210 nan 0.000 0.445 75 R N 6.174 126.752 120.500 0.129 0.000 2.310 75 R HA 0.568 4.908 4.340 -0.000 0.000 0.316 75 R C -1.001 175.304 176.300 0.007 0.000 1.004 75 R CA -0.433 55.649 56.100 -0.030 0.000 0.900 75 R CB 0.591 30.744 30.300 -0.244 0.000 1.152 75 R HN 0.569 nan 8.270 nan 0.000 0.513 76 I N 2.463 123.037 120.570 0.006 0.000 2.662 76 I HA 0.139 4.308 4.170 -0.000 0.000 0.291 76 I C 0.621 176.731 176.117 -0.011 0.000 1.046 76 I CA -0.532 60.775 61.300 0.011 0.000 1.361 76 I CB 1.006 38.999 38.000 -0.011 0.000 1.429 76 I HN 0.370 nan 8.210 nan 0.000 0.558 77 K N 5.244 125.641 120.400 -0.005 0.000 2.351 77 K HA 0.078 4.398 4.320 -0.000 0.000 0.287 77 K C -0.933 175.653 176.600 -0.023 0.000 1.068 77 K CA 0.171 56.449 56.287 -0.015 0.000 0.998 77 K CB 0.165 32.662 32.500 -0.005 0.000 0.968 77 K HN 0.535 nan 8.250 nan 0.000 0.464 78 Q N 2.750 122.535 119.800 -0.026 0.000 2.321 78 Q HA 0.207 4.546 4.340 -0.000 0.000 0.270 78 Q C 0.376 176.362 176.000 -0.023 0.000 1.032 78 Q CA -0.704 55.085 55.803 -0.022 0.000 0.784 78 Q CB 2.154 30.879 28.738 -0.022 0.000 1.264 78 Q HN 0.506 nan 8.270 nan 0.000 0.448 79 V N -2.328 117.575 119.914 -0.018 0.000 3.612 79 V HA 0.210 4.329 4.120 -0.000 0.000 0.268 79 V C -0.026 176.059 176.094 -0.015 0.000 1.365 79 V CA 0.943 63.233 62.300 -0.018 0.000 1.044 79 V CB -0.143 31.670 31.823 -0.016 0.000 0.820 79 V HN 0.821 nan 8.190 nan 0.000 0.444 80 D N 0.873 121.266 120.400 -0.012 0.000 4.259 80 D HA 0.219 4.859 4.640 -0.000 0.000 0.281 80 D C 1.182 177.477 176.300 -0.008 0.000 1.637 80 D CA 0.303 54.297 54.000 -0.010 0.000 0.993 80 D CB -0.043 40.753 40.800 -0.008 0.000 1.417 80 D HN 0.253 nan 8.370 nan 0.000 0.663 81 E N -0.333 119.863 120.200 -0.006 0.000 2.192 81 E HA 0.148 4.498 4.350 -0.000 0.000 0.196 81 E C 2.093 178.693 176.600 -0.000 0.000 0.922 81 E CA -0.193 56.205 56.400 -0.004 0.000 0.924 81 E CB -0.099 29.599 29.700 -0.004 0.000 0.911 81 E HN 0.260 nan 8.360 nan 0.000 0.478 82 I N 2.063 122.633 120.570 0.000 0.000 2.208 82 I HA -0.262 3.907 4.170 -0.000 0.000 0.245 82 I C 2.297 178.418 176.117 0.007 0.000 1.097 82 I CA 1.839 63.141 61.300 0.003 0.000 1.363 82 I CB -0.043 37.958 38.000 0.002 0.000 1.051 82 I HN 0.196 nan 8.210 nan 0.000 0.413 83 E N -0.021 120.182 120.200 0.004 0.000 2.107 83 E HA -0.233 4.117 4.350 -0.000 0.000 0.191 83 E C 2.461 179.064 176.600 0.006 0.000 0.982 83 E CA 1.327 57.729 56.400 0.004 0.000 0.809 83 E CB -0.102 29.596 29.700 -0.003 0.000 0.756 83 E HN 0.574 nan 8.360 nan 0.000 0.459 84 R N 0.363 120.864 120.500 0.002 0.000 2.120 84 R HA -0.130 4.209 4.340 -0.000 0.000 0.234 84 R C 1.949 178.256 176.300 0.012 0.000 1.123 84 R CA 1.634 57.735 56.100 0.002 0.000 0.975 84 R CB -0.976 29.322 30.300 -0.004 0.000 0.866 84 R HN 0.111 nan 8.270 nan 0.000 0.446 85 I N 0.117 120.696 120.570 0.016 0.000 2.585 85 I HA 0.052 4.222 4.170 -0.000 0.000 0.254 85 I C 2.358 178.500 176.117 0.041 0.000 1.129 85 I CA 0.431 61.745 61.300 0.024 0.000 1.455 85 I CB -0.082 37.927 38.000 0.016 0.000 1.111 85 I HN 0.178 nan 8.210 nan 0.000 0.433 86 L N 0.178 121.426 121.223 0.041 0.000 2.129 86 L HA -0.243 4.096 4.340 -0.000 0.000 0.212 86 L C 2.551 179.488 176.870 0.111 0.000 1.087 86 L CA 1.602 56.482 54.840 0.066 0.000 0.757 86 L CB -0.613 41.477 42.059 0.051 0.000 0.896 86 L HN 0.307 nan 8.230 nan 0.000 0.434 87 V N -2.872 117.089 119.914 0.078 0.000 2.446 87 V HA -0.146 3.974 4.120 -0.000 0.000 0.244 87 V C 2.392 178.559 176.094 0.122 0.000 1.039 87 V CA 1.144 63.495 62.300 0.086 0.000 1.045 87 V CB -0.713 31.121 31.823 0.018 0.000 0.681 87 V HN 0.375 nan 8.190 nan 0.000 0.459 88 R N 0.334 120.882 120.500 0.081 0.000 2.341 88 R HA -0.029 4.311 4.340 -0.000 0.000 0.213 88 R C 1.959 178.316 176.300 0.094 0.000 1.082 88 R CA 1.097 57.240 56.100 0.072 0.000 1.017 88 R CB -0.016 30.309 30.300 0.042 0.000 0.860 88 R HN 0.578 nan 8.270 nan 0.000 0.473 89 K N -1.595 118.879 120.400 0.123 0.000 2.399 89 K HA 0.029 4.349 4.320 -0.000 0.000 0.196 89 K C 1.252 177.966 176.600 0.191 0.000 1.103 89 K CA -0.023 56.335 56.287 0.120 0.000 0.986 89 K CB 0.150 32.688 32.500 0.062 0.000 0.952 89 K HN 0.022 nan 8.250 nan 0.000 0.541 90 F N 2.110 122.116 119.950 0.092 0.000 2.128 90 F HA -0.094 4.433 4.527 -0.000 0.000 0.295 90 F C 2.086 177.994 175.800 0.180 0.000 1.100 90 F CA 1.267 59.359 58.000 0.153 0.000 1.260 90 F CB 0.066 39.119 39.000 0.090 0.000 1.009 90 F HN -0.130 nan 8.300 nan 0.000 0.476 91 M N -0.455 119.382 119.600 0.394 0.000 2.132 91 M HA -0.194 4.286 4.480 -0.000 0.000 0.263 91 M C 2.161 178.544 176.300 0.139 0.000 1.065 91 M CA 1.412 56.846 55.300 0.222 0.000 1.122 91 M CB -1.556 31.111 32.600 0.113 0.000 1.365 91 M HN 0.170 nan 8.290 nan 0.000 0.411 92 Q N -0.548 119.336 119.800 0.139 0.000 2.364 92 Q HA -0.072 4.268 4.340 -0.000 0.000 0.207 92 Q C 1.727 177.805 176.000 0.130 0.000 0.970 92 Q CA 1.043 56.904 55.803 0.096 0.000 0.888 92 Q CB -0.260 28.529 28.738 0.084 0.000 0.951 92 Q HN 0.503 nan 8.270 nan 0.000 0.469 93 F N -0.888 119.074 119.950 0.020 0.000 2.123 93 F HA -0.042 4.485 4.527 -0.000 0.000 0.289 93 F C 1.390 177.197 175.800 0.011 0.000 1.099 93 F CA 0.739 58.731 58.000 -0.013 0.000 1.234 93 F CB -0.018 38.929 39.000 -0.088 0.000 1.034 93 F HN -0.018 nan 8.300 nan 0.000 0.479 94 L N 0.395 121.505 121.223 -0.188 0.000 2.043 94 L HA -0.304 4.036 4.340 -0.000 0.000 0.212 94 L C 2.522 179.213 176.870 -0.300 0.000 1.075 94 L CA 1.757 56.428 54.840 -0.282 0.000 0.752 94 L CB -0.913 41.139 42.059 -0.012 0.000 0.891 94 L HN 0.362 nan 8.230 nan 0.000 0.432 95 M N -0.510 118.971 119.600 -0.199 0.000 2.279 95 M HA -0.101 4.379 4.480 -0.000 0.000 0.264 95 M C 1.931 178.146 176.300 -0.143 0.000 1.062 95 M CA 1.620 56.815 55.300 -0.174 0.000 1.099 95 M CB -0.790 31.741 32.600 -0.115 0.000 1.394 95 M HN 0.333 nan 8.290 nan 0.000 0.426 96 G N 0.209 108.918 108.800 -0.153 0.000 3.061 96 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.208 96 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.208 96 G C 1.160 175.965 174.900 -0.158 0.000 1.175 96 G CA -0.007 45.022 45.100 -0.118 0.000 0.812 96 G HN 0.347 nan 8.290 nan 0.000 0.523 97 R N -0.324 120.054 120.500 -0.203 0.000 2.590 97 R HA 0.272 4.612 4.340 -0.000 0.000 0.410 97 R C 1.628 177.904 176.300 -0.040 0.000 1.010 97 R CA 0.339 56.350 56.100 -0.147 0.000 1.155 97 R CB 0.144 30.291 30.300 -0.255 0.000 1.455 97 R HN 0.177 nan 8.270 nan 0.000 0.567 98 A N 1.210 123.998 122.820 -0.054 0.000 2.178 98 A HA -0.155 4.164 4.320 -0.000 0.000 0.218 98 A C 1.975 179.597 177.584 0.063 0.000 1.157 98 A CA 1.235 53.264 52.037 -0.013 0.000 0.689 98 A CB -0.190 18.777 19.000 -0.055 0.000 0.787 98 A HN 0.352 nan 8.150 nan 0.000 0.465 99 E N -0.481 119.751 120.200 0.053 0.000 2.076 99 E HA -0.080 4.270 4.350 -0.000 0.000 0.190 99 E C 1.906 178.580 176.600 0.124 0.000 0.979 99 E CA 1.169 57.620 56.400 0.086 0.000 0.807 99 E CB 0.066 29.797 29.700 0.053 0.000 0.761 99 E HN 0.565 nan 8.360 nan 0.000 0.454 100 S N -0.134 115.610 115.700 0.073 0.000 2.439 100 S HA 0.021 4.491 4.470 -0.000 0.000 0.224 100 S C 0.393 174.911 174.600 -0.135 0.000 1.029 100 S CA -0.101 58.117 58.200 0.031 0.000 0.946 100 S CB 0.055 63.253 63.200 -0.004 0.000 0.797 100 S HN 0.203 nan 8.310 nan 0.000 0.504 101 F N 3.932 123.737 119.950 -0.243 0.000 2.573 101 F HA 0.305 4.832 4.527 -0.000 0.000 0.349 101 F C 0.405 176.014 175.800 -0.318 0.000 1.213 101 F CA -2.450 55.326 58.000 -0.372 0.000 1.300 101 F CB -0.921 37.967 39.000 -0.186 0.000 1.661 101 F HN 0.108 nan 8.300 nan 0.000 0.616 102 F N 0.916 120.981 119.950 0.193 0.000 2.408 102 F HA -0.095 4.432 4.527 -0.000 0.000 0.300 102 F C 1.706 177.565 175.800 0.097 0.000 1.090 102 F CA 0.655 58.733 58.000 0.130 0.000 1.427 102 F CB -1.645 37.423 39.000 0.114 0.000 1.070 102 F HN 0.288 nan 8.300 nan 0.000 0.549 103 I N -1.496 119.232 120.570 0.264 0.000 3.684 103 I HA 0.206 4.376 4.170 -0.000 0.000 0.304 103 I C 0.269 176.560 176.117 0.290 0.000 1.278 103 I CA 0.026 61.462 61.300 0.227 0.000 1.272 103 I CB -0.398 37.707 38.000 0.176 0.000 1.029 103 I HN -0.022 nan 8.210 nan 0.000 0.458 104 L N 1.736 123.008 121.223 0.081 0.000 2.399 104 L HA 0.462 4.802 4.340 -0.000 0.000 0.266 104 L C 0.504 177.313 176.870 -0.102 0.000 1.114 104 L CA -0.654 54.056 54.840 -0.216 0.000 0.804 104 L CB 0.672 42.437 42.059 -0.489 0.000 1.146 104 L HN 0.142 nan 8.230 nan 0.000 0.451 105 R N 1.091 121.490 120.500 -0.168 0.000 2.410 105 R HA 0.267 4.607 4.340 -0.000 0.000 0.288 105 R C 1.088 177.325 176.300 -0.105 0.000 1.051 105 R CA 0.071 56.115 56.100 -0.093 0.000 1.021 105 R CB 1.158 31.401 30.300 -0.095 0.000 1.032 105 R HN 0.765 nan 8.270 nan 0.000 0.481 106 R N 2.130 122.596 120.500 -0.057 0.000 2.083 106 R HA -0.131 4.209 4.340 -0.000 0.000 0.237 106 R C 1.109 177.373 176.300 -0.059 0.000 1.137 106 R CA 2.395 58.464 56.100 -0.052 0.000 0.951 106 R CB -1.001 29.284 30.300 -0.026 0.000 0.851 106 R HN 0.653 nan 8.270 nan 0.000 0.434 107 K N 1.540 121.909 120.400 -0.051 0.000 2.375 107 K HA 0.657 4.976 4.320 -0.000 0.000 0.249 107 K C -2.917 173.650 176.600 -0.056 0.000 0.942 107 K CA -1.688 54.571 56.287 -0.046 0.000 0.806 107 K CB 2.091 34.576 32.500 -0.025 0.000 1.227 107 K HN 0.357 nan 8.250 nan 0.000 0.430 108 P HA 0.444 nan 4.420 nan 0.000 0.282 108 P C -0.340 176.942 177.300 -0.029 0.000 1.287 108 P CA -0.526 62.537 63.100 -0.061 0.000 0.792 108 P CB 0.635 32.308 31.700 -0.045 0.000 1.163 109 V N 0.987 120.877 119.914 -0.040 0.000 2.637 109 V HA 0.013 4.133 4.120 -0.000 0.000 0.296 109 V C 1.180 177.328 176.094 0.090 0.000 1.046 109 V CA -0.050 62.237 62.300 -0.021 0.000 1.066 109 V CB -0.109 31.622 31.823 -0.154 0.000 0.968 109 V HN 0.558 nan 8.190 nan 0.000 0.483 110 Q N 3.042 122.889 119.800 0.078 0.000 2.264 110 Q HA 0.182 4.522 4.340 -0.000 0.000 0.296 110 Q C 1.044 177.136 176.000 0.154 0.000 1.103 110 Q CA 1.012 56.868 55.803 0.088 0.000 0.967 110 Q CB -0.138 28.632 28.738 0.054 0.000 1.090 110 Q HN 1.216 nan 8.270 nan 0.000 0.379 111 G N 3.359 112.216 108.800 0.095 0.000 2.132 111 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.228 111 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.228 111 G C -0.981 173.844 174.900 -0.125 0.000 1.000 111 G CA -0.016 45.083 45.100 -0.001 0.000 0.693 111 G HN 0.599 nan 8.290 nan 0.000 0.515 112 Y N -0.822 119.452 120.300 -0.043 0.000 2.576 112 Y HA 0.541 5.091 4.550 -0.000 0.000 0.346 112 Y C 0.870 176.735 175.900 -0.059 0.000 1.018 112 Y CA -0.877 57.188 58.100 -0.058 0.000 1.050 112 Y CB 1.453 39.864 38.460 -0.082 0.000 1.280 112 Y HN -0.025 nan 8.280 nan 0.000 0.474 113 D N 0.463 120.911 120.400 0.080 0.000 2.162 113 D HA 0.050 4.690 4.640 -0.000 0.000 0.205 113 D C -0.071 176.230 176.300 0.003 0.000 0.964 113 D CA 1.665 55.681 54.000 0.028 0.000 0.847 113 D CB 0.784 41.594 40.800 0.017 0.000 0.988 113 D HN 0.133 nan 8.370 nan 0.000 0.480 114 I N -0.282 120.273 120.570 -0.025 0.000 2.913 114 I HA 0.238 4.408 4.170 -0.000 0.000 0.302 114 I C -1.270 174.692 176.117 -0.258 0.000 1.246 114 I CA -0.628 60.580 61.300 -0.154 0.000 1.010 114 I CB 2.267 40.168 38.000 -0.165 0.000 1.259 114 I HN -0.328 nan 8.210 nan 0.000 0.434 115 S N 4.910 120.379 115.700 -0.384 0.000 2.547 115 S HA 0.665 5.135 4.470 -0.000 0.000 0.281 115 S C -1.038 173.295 174.600 -0.445 0.000 1.118 115 S CA -0.374 57.620 58.200 -0.343 0.000 0.947 115 S CB 1.547 64.632 63.200 -0.191 0.000 1.053 115 S HN 0.271 nan 8.310 nan 0.000 0.482 116 F N 1.931 121.861 119.950 -0.033 0.000 2.421 116 F HA 0.580 5.107 4.527 -0.000 0.000 0.337 116 F C -0.095 175.748 175.800 0.073 0.000 1.105 116 F CA -0.888 57.127 58.000 0.027 0.000 1.049 116 F CB 1.017 40.086 39.000 0.115 0.000 1.139 116 F HN 0.322 nan 8.300 nan 0.000 0.479 117 L N 5.677 127.057 121.223 0.261 0.000 2.313 117 L HA 0.493 4.833 4.340 -0.000 0.000 0.273 117 L C -1.006 176.057 176.870 0.323 0.000 1.028 117 L CA -0.291 54.688 54.840 0.232 0.000 0.871 117 L CB -0.024 42.136 42.059 0.168 0.000 1.242 117 L HN 0.323 nan 8.230 nan 0.000 0.434 118 I N 3.913 124.663 120.570 0.300 0.000 2.304 118 I HA 0.320 4.490 4.170 -0.000 0.000 0.291 118 I C 0.703 176.992 176.117 0.286 0.000 1.018 118 I CA -0.182 61.339 61.300 0.368 0.000 1.260 118 I CB 0.911 39.041 38.000 0.217 0.000 1.390 118 I HN 0.563 nan 8.210 nan 0.000 0.475 119 T N 1.804 116.537 114.554 0.298 0.000 2.927 119 T HA 0.196 4.546 4.350 -0.000 0.000 0.281 119 T C 1.389 176.105 174.700 0.027 0.000 0.998 119 T CA -0.831 61.327 62.100 0.097 0.000 1.019 119 T CB 1.527 70.441 68.868 0.078 0.000 1.061 119 T HN 0.633 nan 8.240 nan 0.000 0.518 120 N N 0.442 119.102 118.700 -0.068 0.000 2.272 120 N HA -0.217 4.523 4.740 -0.000 0.000 0.185 120 N C 1.294 176.686 175.510 -0.196 0.000 1.014 120 N CA 1.461 54.419 53.050 -0.153 0.000 0.870 120 N CB -0.765 37.578 38.487 -0.239 0.000 0.975 120 N HN 0.787 nan 8.380 nan 0.000 0.433 121 Y N 0.553 120.764 120.300 -0.148 0.000 2.333 121 Y HA -0.109 4.441 4.550 -0.000 0.000 0.290 121 Y C 2.148 177.930 175.900 -0.197 0.000 1.144 121 Y CA 1.547 59.524 58.100 -0.205 0.000 1.228 121 Y CB -0.400 37.883 38.460 -0.295 0.000 0.985 121 Y HN 0.349 nan 8.280 nan 0.000 0.542 122 H N -1.647 117.474 119.070 0.084 0.000 2.399 122 H HA -0.031 4.525 4.556 -0.000 0.000 0.300 122 H C 1.795 177.117 175.328 -0.009 0.000 1.048 122 H CA 1.180 57.236 56.048 0.014 0.000 1.370 122 H CB -0.029 29.772 29.762 0.065 0.000 1.428 122 H HN 0.171 nan 8.280 nan 0.000 0.534 123 T N -1.505 113.114 114.554 0.108 0.000 3.609 123 T HA 0.264 4.614 4.350 -0.000 0.000 0.245 123 T C 0.989 175.689 174.700 0.000 0.000 0.980 123 T CA 0.703 62.827 62.100 0.039 0.000 0.940 123 T CB -0.168 68.714 68.868 0.025 0.000 1.105 123 T HN 0.601 nan 8.240 nan 0.000 0.627 124 E N 0.569 120.768 120.200 -0.000 0.000 2.783 124 E HA 0.188 4.538 4.350 -0.000 0.000 0.205 124 E C 1.481 178.071 176.600 -0.017 0.000 0.955 124 E CA 0.184 56.573 56.400 -0.019 0.000 1.594 124 E CB -0.589 29.090 29.700 -0.035 0.000 1.686 124 E HN 0.570 nan 8.360 nan 0.000 0.902 125 E N 0.061 120.254 120.200 -0.011 0.000 2.077 125 E HA -0.018 4.332 4.350 -0.000 0.000 0.193 125 E C 1.473 178.050 176.600 -0.038 0.000 0.989 125 E CA 1.527 57.906 56.400 -0.035 0.000 0.800 125 E CB -0.105 29.553 29.700 -0.071 0.000 0.746 125 E HN 0.726 nan 8.360 nan 0.000 0.452 126 M N -0.591 118.994 119.600 -0.025 0.000 2.821 126 M HA 0.410 4.889 4.480 -0.000 0.000 0.304 126 M C -0.528 175.739 176.300 -0.054 0.000 1.233 126 M CA -0.848 54.427 55.300 -0.042 0.000 0.851 126 M CB 1.172 33.748 32.600 -0.041 0.000 1.723 126 M HN -0.224 nan 8.290 nan 0.000 0.493 127 L N 1.838 123.000 121.223 -0.102 0.000 2.395 127 L HA 0.242 4.581 4.340 -0.000 0.000 0.269 127 L C 1.578 178.365 176.870 -0.139 0.000 1.133 127 L CA -0.518 54.242 54.840 -0.134 0.000 0.812 127 L CB 1.153 43.076 42.059 -0.228 0.000 1.125 127 L HN 0.850 nan 8.230 nan 0.000 0.452 128 K N 1.754 122.115 120.400 -0.065 0.000 2.071 128 K HA -0.296 4.024 4.320 -0.000 0.000 0.217 128 K C 1.618 178.219 176.600 0.002 0.000 1.054 128 K CA 2.422 58.706 56.287 -0.004 0.000 0.937 128 K CB -0.463 32.069 32.500 0.054 0.000 0.719 128 K HN 0.854 nan 8.250 nan 0.000 0.454 129 H N -0.825 118.241 119.070 -0.006 0.000 2.451 129 H HA 0.215 4.771 4.556 -0.000 0.000 0.294 129 H C 2.317 177.647 175.328 0.004 0.000 1.028 129 H CA 0.885 56.928 56.048 -0.008 0.000 1.349 129 H CB -0.252 29.504 29.762 -0.010 0.000 1.444 129 H HN 0.306 nan 8.280 nan 0.000 0.538 130 K N 1.807 121.883 120.400 -0.540 0.000 2.160 130 K HA -0.089 4.231 4.320 -0.000 0.000 0.206 130 K C 2.301 178.867 176.600 -0.056 0.000 1.047 130 K CA 1.582 57.717 56.287 -0.253 0.000 0.930 130 K CB -0.985 31.338 32.500 -0.296 0.000 0.720 130 K HN 0.312 nan 8.250 nan 0.000 0.450 131 L N -0.172 121.016 121.223 -0.059 0.000 2.131 131 L HA 0.074 4.414 4.340 -0.000 0.000 0.206 131 L C 2.433 179.327 176.870 0.040 0.000 1.087 131 L CA 1.122 55.966 54.840 0.006 0.000 0.767 131 L CB -0.023 42.023 42.059 -0.021 0.000 0.917 131 L HN 0.153 nan 8.230 nan 0.000 0.441 132 V N 0.061 119.974 119.914 -0.001 0.000 2.261 132 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 132 V C 2.224 178.304 176.094 -0.024 0.000 1.047 132 V CA 2.097 64.372 62.300 -0.041 0.000 1.015 132 V CB -0.712 31.097 31.823 -0.023 0.000 0.642 132 V HN 0.410 nan 8.190 nan 0.000 0.446 133 D N -0.680 119.744 120.400 0.040 0.000 2.190 133 D HA -0.219 4.421 4.640 -0.000 0.000 0.200 133 D C 1.758 178.090 176.300 0.053 0.000 0.992 133 D CA 1.377 55.407 54.000 0.050 0.000 0.854 133 D CB -0.266 40.595 40.800 0.101 0.000 0.936 133 D HN 0.517 nan 8.370 nan 0.000 0.462 134 F N 0.726 120.645 119.950 -0.052 0.000 2.128 134 F HA -0.031 4.496 4.527 -0.000 0.000 0.295 134 F C 2.007 177.787 175.800 -0.033 0.000 1.100 134 F CA 1.012 58.990 58.000 -0.037 0.000 1.260 134 F CB -0.281 38.684 39.000 -0.059 0.000 1.009 134 F HN -0.111 nan 8.300 nan 0.000 0.476 135 I N 0.322 120.715 120.570 -0.296 0.000 2.264 135 I HA -0.329 3.841 4.170 -0.000 0.000 0.248 135 I C 2.275 178.236 176.117 -0.261 0.000 1.111 135 I CA 0.784 61.808 61.300 -0.460 0.000 1.382 135 I CB -0.545 37.153 38.000 -0.502 0.000 1.060 135 I HN 0.196 nan 8.210 nan 0.000 0.418 136 I N 0.639 121.087 120.570 -0.203 0.000 2.226 136 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 136 I C 2.536 178.582 176.117 -0.119 0.000 1.100 136 I CA 1.585 62.805 61.300 -0.134 0.000 1.374 136 I CB -1.264 36.668 38.000 -0.113 0.000 1.057 136 I HN 0.373 nan 8.210 nan 0.000 0.413 137 E N -0.023 120.084 120.200 -0.155 0.000 2.204 137 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 137 E C 2.247 178.749 176.600 -0.163 0.000 0.989 137 E CA 0.801 57.121 56.400 -0.133 0.000 0.824 137 E CB -0.075 29.573 29.700 -0.086 0.000 0.756 137 E HN 0.407 nan 8.360 nan 0.000 0.477 138 F N 0.756 120.441 119.950 -0.442 0.000 2.098 138 F HA -0.119 4.408 4.527 -0.000 0.000 0.294 138 F C 2.207 177.935 175.800 -0.120 0.000 1.107 138 F CA 1.341 59.154 58.000 -0.311 0.000 1.234 138 F CB -0.121 38.642 39.000 -0.395 0.000 1.002 138 F HN -0.055 nan 8.300 nan 0.000 0.472 139 M N 0.024 119.675 119.600 0.084 0.000 2.202 139 M HA -0.234 4.246 4.480 -0.000 0.000 0.262 139 M C 2.071 178.309 176.300 -0.103 0.000 1.063 139 M CA 1.790 57.106 55.300 0.025 0.000 1.097 139 M CB -0.580 32.071 32.600 0.086 0.000 1.382 139 M HN 0.270 nan 8.290 nan 0.000 0.413 140 E N 0.091 120.225 120.200 -0.110 0.000 2.047 140 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 140 E C 1.871 178.389 176.600 -0.137 0.000 0.987 140 E CA 1.056 57.395 56.400 -0.101 0.000 0.799 140 E CB 0.052 29.707 29.700 -0.076 0.000 0.752 140 E HN 0.547 nan 8.360 nan 0.000 0.449 141 E N 0.038 120.124 120.200 -0.191 0.000 2.158 141 E HA -0.099 4.250 4.350 -0.000 0.000 0.191 141 E C 2.166 178.593 176.600 -0.289 0.000 0.982 141 E CA 0.443 56.731 56.400 -0.187 0.000 0.823 141 E CB 0.308 29.929 29.700 -0.132 0.000 0.766 141 E HN 0.048 nan 8.360 nan 0.000 0.468 142 V N 1.740 121.353 119.914 -0.502 0.000 2.261 142 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 142 V C 1.643 177.510 176.094 -0.378 0.000 1.047 142 V CA 2.116 64.027 62.300 -0.647 0.000 1.015 142 V CB -0.454 30.871 31.823 -0.830 0.000 0.642 142 V HN 0.171 nan 8.190 nan 0.000 0.446 143 D N 0.259 120.511 120.400 -0.246 0.000 2.133 143 D HA -0.184 4.456 4.640 -0.000 0.000 0.195 143 D C 2.149 178.387 176.300 -0.103 0.000 0.997 143 D CA 1.724 55.644 54.000 -0.134 0.000 0.840 143 D CB -0.338 40.416 40.800 -0.076 0.000 0.947 143 D HN 0.444 nan 8.370 nan 0.000 0.452 144 A N 0.248 123.004 122.820 -0.107 0.000 1.898 144 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 144 A C 2.138 179.697 177.584 -0.042 0.000 1.181 144 A CA 1.714 53.714 52.037 -0.061 0.000 0.620 144 A CB -0.497 18.472 19.000 -0.052 0.000 0.819 144 A HN 0.119 nan 8.150 nan 0.000 0.442 145 E N -0.084 120.081 120.200 -0.059 0.000 2.047 145 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 145 E C 1.606 178.224 176.600 0.030 0.000 0.987 145 E CA 1.022 57.437 56.400 0.025 0.000 0.799 145 E CB -0.397 29.388 29.700 0.142 0.000 0.752 145 E HN 0.461 nan 8.360 nan 0.000 0.449 146 I N 0.408 120.957 120.570 -0.034 0.000 2.248 146 I HA -0.291 3.879 4.170 -0.000 0.000 0.248 146 I C 2.211 178.328 176.117 -0.000 0.000 1.107 146 I CA 1.217 62.512 61.300 -0.009 0.000 1.373 146 I CB -0.296 37.672 38.000 -0.054 0.000 1.055 146 I HN 0.025 nan 8.210 nan 0.000 0.418 147 S N -0.300 115.392 115.700 -0.012 0.000 2.355 147 S HA -0.178 4.292 4.470 -0.000 0.000 0.222 147 S C 1.929 176.532 174.600 0.006 0.000 1.031 147 S CA 1.274 59.471 58.200 -0.005 0.000 0.993 147 S CB -0.303 62.890 63.200 -0.011 0.000 0.859 147 S HN 0.499 nan 8.310 nan 0.000 0.453 148 E N 0.904 121.112 120.200 0.012 0.000 2.106 148 E HA -0.013 4.337 4.350 -0.000 0.000 0.192 148 E C 2.020 178.634 176.600 0.023 0.000 0.984 148 E CA 0.920 57.331 56.400 0.018 0.000 0.806 148 E CB -0.186 29.529 29.700 0.024 0.000 0.750 148 E HN 0.444 nan 8.360 nan 0.000 0.458 149 M N 0.323 119.944 119.600 0.035 0.000 2.296 149 M HA -0.135 4.345 4.480 -0.000 0.000 0.265 149 M C 2.231 178.545 176.300 0.022 0.000 1.064 149 M CA 1.121 56.442 55.300 0.035 0.000 1.109 149 M CB 0.012 32.649 32.600 0.062 0.000 1.396 149 M HN -0.057 nan 8.290 nan 0.000 0.430 150 K N 1.067 121.478 120.400 0.018 0.000 2.044 150 K HA 0.009 4.328 4.320 -0.000 0.000 0.204 150 K C 1.598 178.202 176.600 0.008 0.000 1.049 150 K CA 0.893 57.187 56.287 0.011 0.000 0.945 150 K CB -0.118 32.387 32.500 0.008 0.000 0.724 150 K HN 0.291 nan 8.250 nan 0.000 0.440 151 L N 0.112 121.340 121.223 0.008 0.000 2.798 151 L HA 0.265 4.605 4.340 -0.000 0.000 0.254 151 L C 1.417 178.291 176.870 0.007 0.000 1.176 151 L CA 1.573 56.417 54.840 0.007 0.000 0.991 151 L CB -1.523 40.539 42.059 0.006 0.000 1.225 151 L HN 0.390 nan 8.230 nan 0.000 0.420 152 F N -3.341 116.613 119.950 0.007 0.000 3.021 152 F HA 0.525 5.052 4.527 -0.000 0.000 0.376 152 F C 1.733 177.535 175.800 0.003 0.000 1.075 152 F CA 1.038 59.042 58.000 0.005 0.000 1.073 152 F CB -0.076 38.928 39.000 0.006 0.000 1.243 152 F HN 0.501 nan 8.300 nan 0.000 0.540 153 L N -0.972 120.253 121.223 0.003 0.000 2.316 153 L HA 0.173 4.513 4.340 -0.000 0.000 0.207 153 L C 1.723 178.594 176.870 0.002 0.000 1.070 153 L CA 1.697 56.537 54.840 0.001 0.000 0.820 153 L CB -1.337 40.723 42.059 0.001 0.000 0.992 153 L HN 0.451 nan 8.230 nan 0.000 0.466 154 N N 0.820 119.522 118.700 0.004 0.000 2.244 154 N HA -0.125 4.615 4.740 -0.000 0.000 0.183 154 N C 2.034 177.547 175.510 0.006 0.000 1.016 154 N CA 1.486 54.538 53.050 0.004 0.000 0.866 154 N CB -0.182 38.308 38.487 0.004 0.000 0.980 154 N HN 0.607 nan 8.380 nan 0.000 0.430 155 G N 1.240 110.044 108.800 0.006 0.000 2.421 155 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.216 155 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.216 155 G C 1.735 176.640 174.900 0.008 0.000 1.171 155 G CA 0.766 45.870 45.100 0.007 0.000 0.775 155 G HN 0.288 nan 8.290 nan 0.000 0.543 156 R N 0.690 121.193 120.500 0.006 0.000 2.066 156 R HA 0.137 4.477 4.340 -0.000 0.000 0.232 156 R C 2.826 179.131 176.300 0.009 0.000 1.131 156 R CA 1.671 57.774 56.100 0.006 0.000 0.955 156 R CB -0.610 29.691 30.300 0.001 0.000 0.851 156 R HN 0.232 nan 8.270 nan 0.000 0.432 157 A N 0.603 123.427 122.820 0.006 0.000 1.903 157 A HA -0.272 4.048 4.320 -0.000 0.000 0.219 157 A C 2.579 180.172 177.584 0.016 0.000 1.191 157 A CA 2.702 54.743 52.037 0.008 0.000 0.638 157 A CB -1.248 17.754 19.000 0.005 0.000 0.823 157 A HN 0.570 nan 8.150 nan 0.000 0.451 158 R N -0.362 120.148 120.500 0.016 0.000 2.082 158 R HA -0.032 4.308 4.340 -0.000 0.000 0.234 158 R C 2.226 178.543 176.300 0.028 0.000 1.136 158 R CA 1.696 57.809 56.100 0.022 0.000 0.935 158 R CB -1.583 28.727 30.300 0.017 0.000 0.842 158 R HN 0.588 nan 8.270 nan 0.000 0.430 159 L N 0.970 122.207 121.223 0.024 0.000 2.127 159 L HA -0.105 4.235 4.340 -0.000 0.000 0.211 159 L C 2.256 179.149 176.870 0.038 0.000 1.089 159 L CA 1.979 56.835 54.840 0.027 0.000 0.757 159 L CB -0.599 41.472 42.059 0.019 0.000 0.899 159 L HN 0.313 nan 8.230 nan 0.000 0.434 160 V N 0.240 120.176 119.914 0.037 0.000 2.273 160 V HA -0.137 3.983 4.120 -0.000 0.000 0.242 160 V C 2.900 179.044 176.094 0.082 0.000 1.035 160 V CA 1.463 63.792 62.300 0.049 0.000 1.013 160 V CB -0.997 30.840 31.823 0.023 0.000 0.652 160 V HN 0.523 nan 8.190 nan 0.000 0.452 161 A N -0.590 122.270 122.820 0.068 0.000 1.978 161 A HA -0.288 4.032 4.320 -0.000 0.000 0.220 161 A C 2.182 179.840 177.584 0.123 0.000 1.170 161 A CA 2.217 54.312 52.037 0.096 0.000 0.636 161 A CB -0.505 18.530 19.000 0.060 0.000 0.810 161 A HN 0.634 nan 8.150 nan 0.000 0.448 162 E N -1.138 119.114 120.200 0.088 0.000 2.107 162 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 162 E C 2.002 178.655 176.600 0.088 0.000 0.982 162 E CA 1.385 57.832 56.400 0.078 0.000 0.809 162 E CB -0.014 29.716 29.700 0.050 0.000 0.756 162 E HN 0.592 nan 8.360 nan 0.000 0.459 163 T N -0.201 114.408 114.554 0.092 0.000 2.701 163 T HA -0.186 4.164 4.350 -0.000 0.000 0.263 163 T C 1.473 176.236 174.700 0.104 0.000 1.040 163 T CA 1.331 63.479 62.100 0.080 0.000 1.147 163 T CB -0.561 68.351 68.868 0.073 0.000 0.865 163 T HN 0.290 nan 8.240 nan 0.000 0.426 164 Y N 1.293 121.617 120.300 0.039 0.000 2.207 164 Y HA -0.122 4.428 4.550 -0.000 0.000 0.287 164 Y C 1.947 177.933 175.900 0.143 0.000 1.156 164 Y CA 0.928 59.060 58.100 0.053 0.000 1.182 164 Y CB -0.371 38.133 38.460 0.073 0.000 0.979 164 Y HN 0.039 nan 8.280 nan 0.000 0.521 165 L N -0.168 121.205 121.223 0.249 0.000 2.093 165 L HA -0.167 4.172 4.340 -0.000 0.000 0.208 165 L C 2.748 179.742 176.870 0.208 0.000 1.085 165 L CA 2.035 57.041 54.840 0.278 0.000 0.755 165 L CB -1.399 40.773 42.059 0.189 0.000 0.904 165 L HN 0.424 nan 8.230 nan 0.000 0.435 166 S N -2.579 113.174 115.700 0.089 0.000 2.423 166 S HA -0.179 4.291 4.470 -0.000 0.000 0.231 166 S C 2.148 176.743 174.600 -0.008 0.000 1.014 166 S CA 0.970 59.197 58.200 0.045 0.000 0.965 166 S CB -1.202 62.012 63.200 0.025 0.000 0.785 166 S HN 0.448 nan 8.310 nan 0.000 0.495 167 C N 0.829 120.059 119.300 -0.117 0.000 2.419 167 C HA 0.239 4.699 4.460 -0.000 0.000 0.281 167 C C 1.355 176.189 174.990 -0.260 0.000 1.336 167 C CA -0.432 58.441 59.018 -0.242 0.000 1.770 167 C CB -1.682 25.807 27.740 -0.419 0.000 1.929 167 C HN 0.521 nan 8.230 nan 0.000 0.509 168 F N 0.000 119.864 119.950 -0.144 0.000 2.286 168 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 168 F CA 0.000 57.935 58.000 -0.109 0.000 1.383 168 F CB 0.000 38.939 39.000 -0.102 0.000 1.145 168 F HN 0.000 nan 8.300 nan 0.000 0.574