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 1yqf_1_A DATA FIRST_RESID 14 DATA SEQUENCE ASDAALADAT RRELEEEMGR SDKPEQPTPP AGWQVVRKPG TCTFDLTKSF DATA SEQUENCE EGEDLVVRYS TNQDSDKANS HNIFVYITQK NGQTMQADLS IEEGELVLNN DATA SEQUENCE IRFYDEAALA KDTGAEAEAK RNELYTGPLV HELDYDLLNC VMTYLEKRGV DATA SEQUENCE DEKLGEFVVL YSFWAEQQDY EAWLTTMNKF AS 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 14 A HA 0.000 nan 4.320 nan 0.000 0.244 14 A C 0.000 177.585 177.584 0.002 0.000 1.274 14 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 14 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 15 S N 0.692 116.395 115.700 0.005 0.000 2.383 15 S HA -0.115 4.634 4.470 0.465 0.000 0.227 15 S C 1.548 176.154 174.600 0.010 0.000 1.026 15 S CA 1.621 59.826 58.200 0.008 0.000 0.981 15 S CB -0.228 62.979 63.200 0.011 0.000 0.818 15 S HN 0.940 nan 8.310 nan 0.000 0.472 16 D N 1.610 122.015 120.400 0.009 0.000 2.371 16 D HA 0.043 4.962 4.640 0.465 0.000 0.221 16 D C 1.456 177.758 176.300 0.003 0.000 0.986 16 D CA 0.788 54.794 54.000 0.010 0.000 0.899 16 D CB -0.081 40.725 40.800 0.009 0.000 0.902 16 D HN 0.410 nan 8.370 nan 0.000 0.530 17 A N 0.766 123.586 122.820 -0.000 0.000 1.984 17 A HA 0.416 5.015 4.320 0.465 0.000 0.214 17 A C 2.374 179.957 177.584 -0.000 0.000 1.173 17 A CA 0.933 52.968 52.037 -0.003 0.000 0.673 17 A CB -0.280 18.717 19.000 -0.005 0.000 0.830 17 A HN 0.298 nan 8.150 nan 0.000 0.453 18 A N -0.465 122.357 122.820 0.003 0.000 2.014 18 A HA 0.103 4.701 4.320 0.465 0.000 0.218 18 A C 2.018 179.606 177.584 0.008 0.000 1.163 18 A CA 1.440 53.480 52.037 0.006 0.000 0.652 18 A CB -0.439 18.566 19.000 0.008 0.000 0.808 18 A HN 0.551 nan 8.150 nan 0.000 0.449 19 L N -0.248 120.980 121.223 0.008 0.000 2.056 19 L HA 0.021 4.640 4.340 0.465 0.000 0.207 19 L C 2.645 179.513 176.870 -0.003 0.000 1.078 19 L CA 2.014 56.858 54.840 0.006 0.000 0.749 19 L CB -0.791 41.272 42.059 0.008 0.000 0.901 19 L HN 0.316 nan 8.230 nan 0.000 0.433 20 A N -0.476 122.341 122.820 -0.005 0.000 1.883 20 A HA -0.252 4.347 4.320 0.465 0.000 0.217 20 A C 1.973 179.551 177.584 -0.010 0.000 1.186 20 A CA 2.078 54.108 52.037 -0.012 0.000 0.624 20 A CB -0.948 18.045 19.000 -0.012 0.000 0.822 20 A HN 0.553 nan 8.150 nan 0.000 0.444 21 D N 0.045 120.443 120.400 -0.004 0.000 2.144 21 D HA -0.037 4.882 4.640 0.465 0.000 0.199 21 D C 2.180 178.482 176.300 0.003 0.000 0.984 21 D CA 1.499 55.499 54.000 -0.001 0.000 0.834 21 D CB -0.491 40.310 40.800 0.002 0.000 0.955 21 D HN 0.455 nan 8.370 nan 0.000 0.465 22 A N 0.708 123.533 122.820 0.008 0.000 1.898 22 A HA -0.143 4.456 4.320 0.465 0.000 0.216 22 A C 2.377 179.973 177.584 0.019 0.000 1.181 22 A CA 2.490 54.538 52.037 0.019 0.000 0.620 22 A CB -0.992 18.024 19.000 0.027 0.000 0.819 22 A HN 0.382 nan 8.150 nan 0.000 0.442 23 T N -2.013 112.542 114.554 0.002 0.000 2.857 23 T HA -0.139 4.490 4.350 0.465 0.000 0.266 23 T C 1.991 176.678 174.700 -0.022 0.000 1.048 23 T CA 1.262 63.352 62.100 -0.015 0.000 1.139 23 T CB -0.338 68.494 68.868 -0.059 0.000 0.874 23 T HN 0.496 nan 8.240 nan 0.000 0.455 24 R N 1.017 121.505 120.500 -0.019 0.000 2.096 24 R HA 0.019 4.638 4.340 0.465 0.000 0.235 24 R C 2.781 179.075 176.300 -0.009 0.000 1.127 24 R CA 1.005 57.094 56.100 -0.018 0.000 0.968 24 R CB -0.136 30.155 30.300 -0.014 0.000 0.861 24 R HN 0.350 nan 8.270 nan 0.000 0.440 25 R N -0.084 120.416 120.500 0.001 0.000 2.092 25 R HA -0.066 4.553 4.340 0.465 0.000 0.231 25 R C 2.038 178.347 176.300 0.014 0.000 1.119 25 R CA 1.135 57.240 56.100 0.009 0.000 0.970 25 R CB -0.014 30.295 30.300 0.015 0.000 0.864 25 R HN 0.263 nan 8.270 nan 0.000 0.440 26 E N 0.851 121.063 120.200 0.020 0.000 2.107 26 E HA -0.135 4.494 4.350 0.465 0.000 0.191 26 E C 2.095 178.692 176.600 -0.005 0.000 0.982 26 E CA 0.730 57.150 56.400 0.033 0.000 0.809 26 E CB -0.140 29.602 29.700 0.070 0.000 0.756 26 E HN 0.310 nan 8.360 nan 0.000 0.459 27 L N 0.854 122.056 121.223 -0.035 0.000 2.046 27 L HA -0.200 4.419 4.340 0.465 0.000 0.208 27 L C 2.337 179.190 176.870 -0.028 0.000 1.077 27 L CA 1.284 56.090 54.840 -0.056 0.000 0.747 27 L CB -0.146 41.877 42.059 -0.059 0.000 0.896 27 L HN 0.114 nan 8.230 nan 0.000 0.432 28 E N -0.432 119.759 120.200 -0.014 0.000 2.058 28 E HA -0.302 4.327 4.350 0.465 0.000 0.194 28 E C 1.991 178.594 176.600 0.004 0.000 0.997 28 E CA 1.484 57.882 56.400 -0.004 0.000 0.801 28 E CB -0.026 29.674 29.700 -0.001 0.000 0.746 28 E HN 0.416 nan 8.360 nan 0.000 0.450 29 E N 0.568 120.774 120.200 0.011 0.000 2.033 29 E HA -0.254 4.375 4.350 0.465 0.000 0.199 29 E C 2.010 178.624 176.600 0.024 0.000 1.011 29 E CA 1.342 57.755 56.400 0.021 0.000 0.815 29 E CB 0.152 29.873 29.700 0.034 0.000 0.755 29 E HN 0.118 nan 8.360 nan 0.000 0.451 30 E N 0.068 120.282 120.200 0.024 0.000 2.077 30 E HA -0.207 4.422 4.350 0.465 0.000 0.193 30 E C 1.969 178.578 176.600 0.015 0.000 0.989 30 E CA 1.063 57.480 56.400 0.029 0.000 0.800 30 E CB -0.303 29.402 29.700 0.009 0.000 0.746 30 E HN 0.293 nan 8.360 nan 0.000 0.452 31 M N -0.158 119.443 119.600 0.002 0.000 2.374 31 M HA -0.010 4.749 4.480 0.465 0.000 0.264 31 M C 1.665 177.972 176.300 0.012 0.000 1.067 31 M CA 1.276 56.578 55.300 0.003 0.000 1.103 31 M CB 0.007 32.605 32.600 -0.004 0.000 1.402 31 M HN 0.078 nan 8.290 nan 0.000 0.444 32 G N -0.877 107.930 108.800 0.013 0.000 3.126 32 G HA2 0.125 4.364 3.960 0.465 0.000 0.224 32 G HA3 0.125 4.364 3.960 0.465 0.000 0.224 32 G C 0.381 175.291 174.900 0.017 0.000 1.142 32 G CA -0.442 44.667 45.100 0.014 0.000 0.759 32 G HN 0.278 nan 8.290 nan 0.000 0.550 33 R N 0.619 121.131 120.500 0.020 0.000 2.643 33 R HA 0.283 4.902 4.340 0.465 0.000 0.270 33 R C 0.927 177.240 176.300 0.022 0.000 1.061 33 R CA 0.612 56.724 56.100 0.020 0.000 1.107 33 R CB 0.771 31.086 30.300 0.024 0.000 0.999 33 R HN 0.232 nan 8.270 nan 0.000 0.460 34 S N -0.660 115.051 115.700 0.018 0.000 2.650 34 S HA 0.011 4.760 4.470 0.465 0.000 0.240 34 S C 0.205 174.815 174.600 0.018 0.000 1.007 34 S CA -0.403 57.808 58.200 0.019 0.000 0.984 34 S CB 0.258 63.467 63.200 0.015 0.000 0.910 34 S HN 0.764 nan 8.310 nan 0.000 0.509 35 D N 0.531 120.940 120.400 0.015 0.000 2.571 35 D HA 0.207 5.126 4.640 0.465 0.000 0.239 35 D C -0.028 176.278 176.300 0.011 0.000 1.267 35 D CA -0.376 53.629 54.000 0.008 0.000 0.823 35 D CB 0.083 40.882 40.800 -0.002 0.000 1.056 35 D HN 0.201 nan 8.370 nan 0.000 0.494 36 K N 1.261 121.677 120.400 0.027 0.000 2.219 36 K HA 0.309 4.908 4.320 0.465 0.000 0.258 36 K C -2.309 174.327 176.600 0.061 0.000 1.008 36 K CA -1.266 55.044 56.287 0.039 0.000 0.928 36 K CB 0.290 32.822 32.500 0.054 0.000 0.983 36 K HN -0.015 nan 8.250 nan 0.000 0.484 37 P HA 0.030 nan 4.420 nan 0.000 0.267 37 P C -0.968 176.471 177.300 0.233 0.000 1.209 37 P CA 0.204 63.383 63.100 0.132 0.000 0.763 37 P CB 0.484 32.277 31.700 0.155 0.000 0.816 38 E N 1.544 121.828 120.200 0.140 0.000 2.331 38 E HA 0.068 4.697 4.350 0.465 0.000 0.272 38 E C 0.027 176.577 176.600 -0.083 0.000 1.036 38 E CA -0.581 55.860 56.400 0.068 0.000 0.864 38 E CB 0.706 30.414 29.700 0.013 0.000 1.035 38 E HN 0.421 nan 8.360 nan 0.000 0.408 39 Q N 4.598 124.117 119.800 -0.469 0.000 2.271 39 Q HA 0.080 4.699 4.340 0.465 0.000 0.273 39 Q C -2.020 173.750 176.000 -0.384 0.000 1.051 39 Q CA -1.484 53.730 55.803 -0.981 0.000 0.901 39 Q CB 0.516 28.284 28.738 -1.617 0.000 1.174 39 Q HN 0.235 nan 8.270 nan 0.000 0.385 40 P HA 0.030 nan 4.420 nan 0.000 0.272 40 P C -0.915 176.480 177.300 0.158 0.000 1.230 40 P CA -0.230 62.873 63.100 0.006 0.000 0.788 40 P CB 0.681 32.389 31.700 0.014 0.000 0.949 41 T N -1.120 113.530 114.554 0.159 0.000 2.744 41 T HA 0.410 5.038 4.350 0.465 0.000 0.291 41 T C -2.162 172.591 174.700 0.089 0.000 0.957 41 T CA -1.969 60.200 62.100 0.116 0.000 1.002 41 T CB 0.201 69.093 68.868 0.039 0.000 0.919 41 T HN 0.272 nan 8.240 nan 0.000 0.468 42 P HA 0.297 nan 4.420 nan 0.000 0.271 42 P C -2.424 174.686 177.300 -0.318 0.000 1.216 42 P CA -1.195 61.482 63.100 -0.705 0.000 0.776 42 P CB -0.447 30.846 31.700 -0.678 0.000 0.881 43 P HA 0.045 nan 4.420 nan 0.000 0.271 43 P C -0.275 177.067 177.300 0.071 0.000 1.233 43 P CA -0.027 63.044 63.100 -0.048 0.000 0.795 43 P CB 0.084 31.779 31.700 -0.008 0.000 0.936 44 A N 0.837 123.696 122.820 0.065 0.000 2.520 44 A HA 0.428 5.027 4.320 0.465 0.000 0.245 44 A C 1.488 179.053 177.584 -0.032 0.000 1.072 44 A CA 0.822 52.870 52.037 0.018 0.000 0.761 44 A CB -1.346 17.654 19.000 0.000 0.000 1.004 44 A HN 0.846 nan 8.150 nan 0.000 0.499 45 G N 1.550 110.299 108.800 -0.084 0.000 2.420 45 G HA2 -0.267 3.972 3.960 0.465 0.000 0.221 45 G HA3 -0.267 3.972 3.960 0.465 0.000 0.221 45 G C 0.156 174.924 174.900 -0.220 0.000 1.117 45 G CA 0.146 45.121 45.100 -0.208 0.000 0.657 45 G HN 0.843 nan 8.290 nan 0.000 0.512 46 W N 1.874 123.114 121.300 -0.100 0.000 2.170 46 W HA 0.664 5.623 4.660 0.497 0.000 0.336 46 W C 0.735 177.192 176.519 -0.104 0.000 1.283 46 W CA -0.055 57.223 57.345 -0.112 0.000 1.224 46 W CB 0.518 29.864 29.460 -0.190 0.000 1.132 46 W HN 0.101 nan 8.180 nan 0.000 0.571 47 Q N 1.457 121.376 119.800 0.198 0.000 2.340 47 Q HA 0.381 5.000 4.340 0.465 0.000 0.268 47 Q C -1.182 174.902 176.000 0.140 0.000 1.031 47 Q CA -0.740 55.134 55.803 0.117 0.000 0.804 47 Q CB 2.362 31.152 28.738 0.087 0.000 1.286 47 Q HN 0.322 nan 8.270 nan 0.000 0.448 48 V N 3.248 123.229 119.914 0.112 0.000 2.432 48 V HA 0.465 4.864 4.120 0.465 0.000 0.275 48 V C -0.086 176.120 176.094 0.186 0.000 1.043 48 V CA -0.463 61.925 62.300 0.146 0.000 0.925 48 V CB 1.520 33.410 31.823 0.111 0.000 0.985 48 V HN 0.482 nan 8.190 nan 0.000 0.466 49 V N 5.439 125.480 119.914 0.211 0.000 2.612 49 V HA 0.435 4.834 4.120 0.465 0.000 0.301 49 V C -0.015 176.161 176.094 0.136 0.000 1.059 49 V CA -0.795 61.605 62.300 0.168 0.000 0.886 49 V CB 1.913 33.796 31.823 0.100 0.000 1.007 49 V HN 0.905 nan 8.190 nan 0.000 0.426 50 R N 3.751 124.306 120.500 0.092 0.000 2.340 50 R HA 0.301 4.920 4.340 0.465 0.000 0.300 50 R C 0.037 176.216 176.300 -0.202 0.000 1.069 50 R CA -0.712 55.249 56.100 -0.232 0.000 0.984 50 R CB 0.721 30.911 30.300 -0.185 0.000 1.003 50 R HN 0.528 nan 8.270 nan 0.000 0.459 51 K N 6.718 126.942 120.400 -0.294 0.000 2.351 51 K HA 0.106 4.705 4.320 0.465 0.000 0.287 51 K C -2.163 174.337 176.600 -0.167 0.000 1.068 51 K CA -1.686 54.487 56.287 -0.189 0.000 0.998 51 K CB 0.683 33.069 32.500 -0.190 0.000 0.968 51 K HN 0.509 nan 8.250 nan 0.000 0.464 52 P HA -0.120 nan 4.420 nan 0.000 0.257 52 P C 0.587 177.846 177.300 -0.068 0.000 1.153 52 P CA 0.960 64.020 63.100 -0.066 0.000 0.762 52 P CB 0.144 31.821 31.700 -0.038 0.000 0.743 53 G N 2.026 110.791 108.800 -0.058 0.000 2.179 53 G HA2 -0.227 4.012 3.960 0.465 0.000 0.260 53 G HA3 -0.227 4.012 3.960 0.465 0.000 0.260 53 G C 0.308 175.174 174.900 -0.057 0.000 0.977 53 G CA 0.534 45.609 45.100 -0.040 0.000 0.641 53 G HN 0.885 nan 8.290 nan 0.000 0.533 54 T N -3.642 110.845 114.554 -0.113 0.000 2.905 54 T HA 0.544 5.173 4.350 0.465 0.000 0.283 54 T C 0.889 175.480 174.700 -0.182 0.000 1.031 54 T CA 0.111 62.137 62.100 -0.123 0.000 1.002 54 T CB 1.948 70.733 68.868 -0.137 0.000 1.200 54 T HN 0.444 nan 8.240 nan 0.000 0.560 55 C N 1.475 120.707 119.300 -0.113 0.000 2.614 55 C HA 0.384 5.122 4.460 0.465 0.000 0.299 55 C C 0.867 175.804 174.990 -0.088 0.000 1.293 55 C CA -0.304 58.701 59.018 -0.021 0.000 1.713 55 C CB -1.939 25.860 27.740 0.099 0.000 1.890 55 C HN 0.874 nan 8.230 nan 0.000 0.602 56 T N 1.378 115.739 114.554 -0.321 0.000 2.837 56 T HA 0.570 5.199 4.350 0.465 0.000 0.285 56 T C -0.702 173.622 174.700 -0.626 0.000 0.984 56 T CA 0.325 62.250 62.100 -0.291 0.000 1.049 56 T CB 0.759 69.514 68.868 -0.188 0.000 0.947 56 T HN 0.139 nan 8.240 nan 0.000 0.472 57 F N 1.164 120.878 119.950 -0.392 0.000 2.565 57 F HA 0.470 5.241 4.527 0.407 0.000 0.313 57 F C -0.137 175.469 175.800 -0.323 0.000 1.091 57 F CA -1.169 56.580 58.000 -0.418 0.000 0.915 57 F CB 1.942 40.539 39.000 -0.673 0.000 1.208 57 F HN 0.351 nan 8.300 nan 0.000 0.453 58 D N 2.586 123.035 120.400 0.081 0.000 2.391 58 D HA 0.489 5.407 4.640 0.465 0.000 0.245 58 D C -0.840 175.591 176.300 0.219 0.000 1.069 58 D CA -0.186 53.903 54.000 0.147 0.000 0.831 58 D CB 1.995 42.854 40.800 0.097 0.000 1.204 58 D HN 0.320 nan 8.370 nan 0.000 0.503 59 L N 2.424 123.803 121.223 0.261 0.000 2.257 59 L HA 0.395 5.013 4.340 0.465 0.000 0.290 59 L C 0.537 177.697 176.870 0.484 0.000 1.044 59 L CA -0.408 54.599 54.840 0.279 0.000 0.810 59 L CB 0.918 42.973 42.059 -0.006 0.000 1.193 59 L HN 0.391 nan 8.230 nan 0.000 0.425 60 T N 0.836 115.650 114.554 0.435 0.000 2.888 60 T HA 0.719 5.348 4.350 0.465 0.000 0.284 60 T C -0.630 174.157 174.700 0.145 0.000 1.017 60 T CA -0.872 61.418 62.100 0.317 0.000 1.022 60 T CB 2.435 71.400 68.868 0.162 0.000 1.013 60 T HN 0.645 nan 8.240 nan 0.000 0.465 61 K N 1.039 121.386 120.400 -0.087 0.000 2.622 61 K HA 0.447 5.046 4.320 0.465 0.000 0.273 61 K C -1.599 174.861 176.600 -0.234 0.000 0.957 61 K CA -0.655 55.422 56.287 -0.350 0.000 0.861 61 K CB 1.828 33.719 32.500 -1.014 0.000 1.405 61 K HN 0.604 nan 8.250 nan 0.000 0.406 62 S N 1.826 117.429 115.700 -0.162 0.000 2.578 62 S HA 0.676 5.425 4.470 0.465 0.000 0.283 62 S C -1.394 173.201 174.600 -0.009 0.000 1.195 62 S CA -0.532 57.629 58.200 -0.065 0.000 1.050 62 S CB 0.495 63.664 63.200 -0.051 0.000 1.012 62 S HN 0.459 nan 8.310 nan 0.000 0.511 63 F N 2.546 122.415 119.950 -0.137 0.000 3.051 63 F HA 0.270 5.079 4.527 0.469 0.000 0.363 63 F C -0.452 175.302 175.800 -0.076 0.000 1.257 63 F CA -0.445 57.478 58.000 -0.128 0.000 1.126 63 F CB 0.543 39.449 39.000 -0.157 0.000 1.476 63 F HN 0.628 nan 8.300 nan 0.000 0.576 64 E N 3.574 123.478 120.200 -0.493 0.000 2.389 64 E HA -0.225 4.404 4.350 0.465 0.000 0.243 64 E C 1.109 177.626 176.600 -0.137 0.000 1.154 64 E CA 1.256 57.429 56.400 -0.379 0.000 0.723 64 E CB -1.719 27.671 29.700 -0.517 0.000 1.261 64 E HN 1.535 nan 8.360 nan 0.000 0.390 65 G N -0.439 108.310 108.800 -0.085 0.000 2.234 65 G HA2 -0.369 3.870 3.960 0.465 0.000 0.260 65 G HA3 -0.369 3.870 3.960 0.465 0.000 0.260 65 G C 0.124 175.037 174.900 0.022 0.000 0.987 65 G CA 0.694 45.779 45.100 -0.026 0.000 0.625 65 G HN 0.404 nan 8.290 nan 0.000 0.532 66 E N 1.283 121.517 120.200 0.057 0.000 2.331 66 E HA 0.429 5.058 4.350 0.465 0.000 0.272 66 E C -0.955 175.700 176.600 0.093 0.000 1.036 66 E CA -0.514 55.950 56.400 0.107 0.000 0.864 66 E CB 0.723 30.529 29.700 0.176 0.000 1.035 66 E HN 0.192 nan 8.360 nan 0.000 0.408 67 D N 3.118 123.576 120.400 0.097 0.000 2.359 67 D HA 0.204 5.123 4.640 0.465 0.000 0.230 67 D C -0.473 175.906 176.300 0.131 0.000 1.118 67 D CA -0.138 53.914 54.000 0.088 0.000 0.844 67 D CB 0.599 41.445 40.800 0.076 0.000 1.059 67 D HN 0.204 nan 8.370 nan 0.000 0.493 68 L N 1.617 122.912 121.223 0.121 0.000 2.307 68 L HA 0.586 5.205 4.340 0.465 0.000 0.282 68 L C -0.156 176.902 176.870 0.314 0.000 1.051 68 L CA -0.936 54.030 54.840 0.210 0.000 0.804 68 L CB 1.540 43.694 42.059 0.158 0.000 1.197 68 L HN -0.045 nan 8.230 nan 0.000 0.431 69 V N 3.480 123.628 119.914 0.390 0.000 2.623 69 V HA 0.347 4.746 4.120 0.465 0.000 0.304 69 V C -0.384 175.964 176.094 0.422 0.000 1.054 69 V CA -0.596 61.947 62.300 0.405 0.000 0.882 69 V CB 2.403 34.402 31.823 0.293 0.000 1.002 69 V HN 0.422 nan 8.190 nan 0.000 0.424 70 V N 5.333 125.431 119.914 0.306 0.000 2.334 70 V HA 0.531 4.929 4.120 0.465 0.000 0.281 70 V C 0.111 176.387 176.094 0.304 0.000 1.016 70 V CA -0.568 61.838 62.300 0.177 0.000 0.832 70 V CB 1.443 33.169 31.823 -0.161 0.000 0.999 70 V HN 0.865 nan 8.190 nan 0.000 0.439 71 R N 4.744 125.485 120.500 0.402 0.000 2.460 71 R HA 0.695 5.314 4.340 0.465 0.000 0.303 71 R C -1.378 175.226 176.300 0.507 0.000 0.968 71 R CA -0.410 55.937 56.100 0.412 0.000 0.889 71 R CB 1.470 32.031 30.300 0.436 0.000 1.123 71 R HN 0.749 nan 8.270 nan 0.000 0.455 72 Y N -0.768 119.690 120.300 0.263 0.000 2.670 72 Y HA 0.582 5.322 4.550 0.316 0.000 0.334 72 Y C -1.359 174.709 175.900 0.281 0.000 1.185 72 Y CA -1.215 57.036 58.100 0.252 0.000 1.053 72 Y CB 1.387 39.936 38.460 0.149 0.000 1.298 72 Y HN 0.446 nan 8.280 nan 0.000 0.459 73 S N -0.350 115.549 115.700 0.331 0.000 2.513 73 S HA 0.446 5.195 4.470 0.465 0.000 0.299 73 S C 0.346 175.155 174.600 0.348 0.000 1.087 73 S CA -0.034 58.314 58.200 0.246 0.000 1.012 73 S CB 1.135 64.440 63.200 0.174 0.000 1.044 73 S HN 1.119 nan 8.310 nan 0.000 0.485 74 T N 0.993 115.755 114.554 0.347 0.000 3.107 74 T HA 0.225 4.854 4.350 0.465 0.000 0.249 74 T C 0.442 175.245 174.700 0.171 0.000 1.096 74 T CA -0.206 62.071 62.100 0.295 0.000 1.012 74 T CB -0.451 68.608 68.868 0.318 0.000 0.977 74 T HN 0.421 nan 8.240 nan 0.000 0.527 75 N N 3.617 122.400 118.700 0.138 0.000 2.508 75 N HA 0.175 5.194 4.740 0.465 0.000 0.264 75 N C -0.118 175.415 175.510 0.038 0.000 1.216 75 N CA -0.109 52.982 53.050 0.068 0.000 0.943 75 N CB 0.874 39.393 38.487 0.053 0.000 1.113 75 N HN 0.704 nan 8.380 nan 0.000 0.447 76 Q N 0.113 119.910 119.800 -0.004 0.000 2.342 76 Q HA 0.410 5.029 4.340 0.465 0.000 0.267 76 Q C -1.224 174.749 176.000 -0.045 0.000 1.038 76 Q CA -0.931 54.845 55.803 -0.044 0.000 0.832 76 Q CB 1.880 30.586 28.738 -0.054 0.000 1.323 76 Q HN 0.284 nan 8.270 nan 0.000 0.448 77 D N 1.051 121.419 120.400 -0.053 0.000 2.345 77 D HA 0.024 4.943 4.640 0.465 0.000 0.247 77 D C 0.858 177.130 176.300 -0.048 0.000 1.108 77 D CA 0.053 54.028 54.000 -0.041 0.000 0.894 77 D CB 1.928 42.706 40.800 -0.036 0.000 1.203 77 D HN 0.667 nan 8.370 nan 0.000 0.430 78 S N 2.343 118.019 115.700 -0.041 0.000 2.372 78 S HA -0.245 4.504 4.470 0.465 0.000 0.227 78 S C 1.307 175.882 174.600 -0.041 0.000 1.044 78 S CA 2.204 60.378 58.200 -0.043 0.000 1.050 78 S CB -0.126 63.053 63.200 -0.035 0.000 0.901 78 S HN 0.697 nan 8.310 nan 0.000 0.447 79 D N 0.040 120.418 120.400 -0.036 0.000 2.197 79 D HA -0.005 4.914 4.640 0.465 0.000 0.212 79 D C 0.528 176.804 176.300 -0.039 0.000 0.963 79 D CA 0.710 54.690 54.000 -0.033 0.000 0.864 79 D CB -0.576 40.208 40.800 -0.026 0.000 1.009 79 D HN 0.162 nan 8.370 nan 0.000 0.479 80 K N 1.114 121.486 120.400 -0.046 0.000 2.278 80 K HA 0.403 5.002 4.320 0.465 0.000 0.237 80 K C 0.000 176.549 176.600 -0.086 0.000 1.229 80 K CA -0.131 56.120 56.287 -0.060 0.000 1.155 80 K CB 0.465 32.928 32.500 -0.061 0.000 1.590 80 K HN 0.232 nan 8.250 nan 0.000 0.290 81 A N 2.173 124.951 122.820 -0.069 0.000 2.532 81 A HA 0.026 4.625 4.320 0.465 0.000 0.273 81 A C 1.003 178.555 177.584 -0.053 0.000 1.342 81 A CA -0.068 51.928 52.037 -0.068 0.000 0.929 81 A CB -0.519 18.457 19.000 -0.041 0.000 1.051 81 A HN 0.667 nan 8.150 nan 0.000 0.521 82 N N -2.716 115.936 118.700 -0.080 0.000 2.272 82 N HA 0.104 5.123 4.740 0.465 0.000 0.228 82 N C 0.414 175.881 175.510 -0.071 0.000 1.206 82 N CA 0.494 53.523 53.050 -0.035 0.000 0.855 82 N CB 0.252 38.733 38.487 -0.010 0.000 1.248 82 N HN 0.049 nan 8.380 nan 0.000 0.476 83 S N -0.422 115.188 115.700 -0.150 0.000 2.578 83 S HA 0.289 5.038 4.470 0.465 0.000 0.283 83 S C -1.335 173.074 174.600 -0.319 0.000 1.195 83 S CA -0.525 57.593 58.200 -0.137 0.000 1.050 83 S CB 0.295 63.441 63.200 -0.090 0.000 1.012 83 S HN 0.324 nan 8.310 nan 0.000 0.511 84 H N 3.632 122.655 119.070 -0.079 0.000 2.906 84 H HA 0.342 5.168 4.556 0.451 0.000 0.324 84 H C -0.817 174.447 175.328 -0.107 0.000 0.973 84 H CA -0.738 55.256 56.048 -0.091 0.000 1.321 84 H CB 1.047 30.723 29.762 -0.144 0.000 1.535 84 H HN 0.569 nan 8.280 nan 0.000 0.518 85 N N 3.618 122.312 118.700 -0.009 0.000 2.498 85 N HA 0.326 5.345 4.740 0.465 0.000 0.287 85 N C 0.305 175.715 175.510 -0.165 0.000 1.097 85 N CA -0.338 52.626 53.050 -0.142 0.000 0.973 85 N CB 2.062 40.452 38.487 -0.162 0.000 1.153 85 N HN 0.583 nan 8.380 nan 0.000 0.472 86 I N -2.104 118.250 120.570 -0.361 0.000 2.828 86 I HA 0.627 5.076 4.170 0.465 0.000 0.302 86 I C -1.330 174.425 176.117 -0.603 0.000 1.101 86 I CA -0.969 60.173 61.300 -0.265 0.000 1.031 86 I CB 1.684 39.608 38.000 -0.127 0.000 1.231 86 I HN 0.103 nan 8.210 nan 0.000 0.427 87 F N 4.153 124.109 119.950 0.010 0.000 2.445 87 F HA 0.548 5.245 4.527 0.283 0.000 0.348 87 F C -0.219 175.441 175.800 -0.233 0.000 1.125 87 F CA -0.907 57.004 58.000 -0.147 0.000 0.983 87 F CB 1.981 40.932 39.000 -0.080 0.000 1.198 87 F HN 0.132 nan 8.300 nan 0.000 0.436 88 V N 4.328 124.122 119.914 -0.200 0.000 2.383 88 V HA 0.298 4.697 4.120 0.465 0.000 0.275 88 V C -0.764 175.196 176.094 -0.224 0.000 1.036 88 V CA -0.908 61.332 62.300 -0.101 0.000 0.889 88 V CB 0.494 32.288 31.823 -0.047 0.000 0.985 88 V HN 0.499 nan 8.190 nan 0.000 0.459 89 Y N 4.791 125.190 120.300 0.166 0.000 2.352 89 Y HA 0.660 5.430 4.550 0.367 0.000 0.339 89 Y C 0.156 176.158 175.900 0.170 0.000 0.992 89 Y CA -0.840 57.357 58.100 0.162 0.000 1.100 89 Y CB 1.617 40.161 38.460 0.141 0.000 1.192 89 Y HN 0.439 nan 8.280 nan 0.000 0.458 90 I N 3.548 124.302 120.570 0.306 0.000 2.420 90 I HA 0.283 4.732 4.170 0.465 0.000 0.282 90 I C -0.677 175.602 176.117 0.270 0.000 1.019 90 I CA -0.386 61.075 61.300 0.269 0.000 1.130 90 I CB 1.503 39.670 38.000 0.278 0.000 1.262 90 I HN 0.581 nan 8.210 nan 0.000 0.454 91 T N 5.513 120.201 114.554 0.223 0.000 2.771 91 T HA 0.311 4.940 4.350 0.465 0.000 0.281 91 T C 0.088 174.881 174.700 0.154 0.000 0.982 91 T CA -0.633 61.580 62.100 0.188 0.000 0.978 91 T CB 1.282 70.237 68.868 0.146 0.000 0.930 91 T HN 0.371 nan 8.240 nan 0.000 0.447 92 Q N 1.910 121.799 119.800 0.148 0.000 2.407 92 Q HA 0.244 4.863 4.340 0.465 0.000 0.214 92 Q C 1.515 177.564 176.000 0.083 0.000 1.043 92 Q CA -0.379 55.493 55.803 0.114 0.000 0.983 92 Q CB 0.883 29.685 28.738 0.107 0.000 1.211 92 Q HN 0.646 nan 8.270 nan 0.000 0.564 93 K N 1.184 121.621 120.400 0.062 0.000 2.063 93 K HA -0.190 4.409 4.320 0.465 0.000 0.208 93 K C 1.275 177.900 176.600 0.042 0.000 1.048 93 K CA 1.766 58.079 56.287 0.043 0.000 0.928 93 K CB 0.019 32.537 32.500 0.030 0.000 0.713 93 K HN 0.589 nan 8.250 nan 0.000 0.442 94 N N -0.614 118.113 118.700 0.045 0.000 2.521 94 N HA -0.034 4.985 4.740 0.465 0.000 0.188 94 N C 1.076 176.617 175.510 0.052 0.000 1.146 94 N CA 1.340 54.415 53.050 0.041 0.000 0.893 94 N CB 0.443 38.951 38.487 0.035 0.000 0.975 94 N HN 0.442 nan 8.380 nan 0.000 0.451 95 G N -0.376 108.464 108.800 0.067 0.000 2.254 95 G HA2 -0.294 3.945 3.960 0.465 0.000 0.225 95 G HA3 -0.294 3.945 3.960 0.465 0.000 0.225 95 G C -0.165 174.803 174.900 0.114 0.000 1.003 95 G CA 0.082 45.229 45.100 0.078 0.000 0.622 95 G HN 0.545 nan 8.290 nan 0.000 0.507 96 Q N 1.359 121.230 119.800 0.119 0.000 2.283 96 Q HA 0.432 5.051 4.340 0.465 0.000 0.301 96 Q C -0.547 175.591 176.000 0.231 0.000 1.063 96 Q CA 1.118 57.018 55.803 0.162 0.000 0.952 96 Q CB 0.237 29.040 28.738 0.107 0.000 1.166 96 Q HN 0.281 nan 8.270 nan 0.000 0.381 97 T N 4.503 119.255 114.554 0.330 0.000 2.879 97 T HA 0.345 4.974 4.350 0.465 0.000 0.290 97 T C -0.676 174.308 174.700 0.475 0.000 0.993 97 T CA -0.576 61.753 62.100 0.382 0.000 0.975 97 T CB 1.012 70.093 68.868 0.355 0.000 0.981 97 T HN 0.595 nan 8.240 nan 0.000 0.439 98 M N 3.351 123.182 119.600 0.386 0.000 2.233 98 M HA 0.406 5.164 4.480 0.465 0.000 0.355 98 M C -0.547 175.790 176.300 0.061 0.000 1.191 98 M CA -0.413 54.939 55.300 0.086 0.000 1.101 98 M CB 1.075 33.724 32.600 0.082 0.000 1.592 98 M HN 0.600 nan 8.290 nan 0.000 0.461 99 Q N 3.647 123.390 119.800 -0.095 0.000 2.333 99 Q HA 0.654 5.273 4.340 0.465 0.000 0.268 99 Q C -1.924 173.955 176.000 -0.202 0.000 1.007 99 Q CA -0.572 55.151 55.803 -0.133 0.000 0.810 99 Q CB 1.856 30.633 28.738 0.064 0.000 1.264 99 Q HN 0.847 nan 8.270 nan 0.000 0.452 100 A N 4.149 126.851 122.820 -0.196 0.000 2.287 100 A HA 0.482 5.081 4.320 0.465 0.000 0.317 100 A C -1.299 176.180 177.584 -0.175 0.000 1.220 100 A CA -0.740 51.200 52.037 -0.162 0.000 0.835 100 A CB 0.904 19.836 19.000 -0.112 0.000 1.180 100 A HN 0.763 nan 8.150 nan 0.000 0.500 101 D N 1.998 122.299 120.400 -0.164 0.000 2.274 101 D HA 0.587 5.506 4.640 0.465 0.000 0.239 101 D C -0.544 175.609 176.300 -0.244 0.000 1.104 101 D CA 0.348 54.191 54.000 -0.263 0.000 0.840 101 D CB 1.252 41.950 40.800 -0.171 0.000 1.100 101 D HN 0.300 nan 8.370 nan 0.000 0.477 102 L N 0.981 122.024 121.223 -0.299 0.000 2.350 102 L HA 0.595 5.214 4.340 0.465 0.000 0.260 102 L C 0.122 176.861 176.870 -0.217 0.000 1.015 102 L CA -0.868 53.848 54.840 -0.208 0.000 0.821 102 L CB 1.987 43.949 42.059 -0.162 0.000 1.370 102 L HN 0.301 nan 8.230 nan 0.000 0.416 103 S N 0.291 115.904 115.700 -0.144 0.000 2.532 103 S HA 0.835 5.584 4.470 0.465 0.000 0.301 103 S C -0.592 173.960 174.600 -0.079 0.000 1.083 103 S CA -0.700 57.433 58.200 -0.111 0.000 1.025 103 S CB 1.408 64.557 63.200 -0.086 0.000 1.056 103 S HN 0.428 nan 8.310 nan 0.000 0.494 104 I N 2.377 122.917 120.570 -0.051 0.000 2.328 104 I HA 0.368 4.817 4.170 0.465 0.000 0.287 104 I C -0.275 175.838 176.117 -0.007 0.000 1.012 104 I CA -0.298 60.976 61.300 -0.045 0.000 1.195 104 I CB 0.953 38.907 38.000 -0.076 0.000 1.350 104 I HN 0.790 nan 8.210 nan 0.000 0.464 105 E N 6.576 126.767 120.200 -0.015 0.000 2.281 105 E HA 0.332 4.961 4.350 0.465 0.000 0.266 105 E C -0.873 175.725 176.600 -0.003 0.000 0.893 105 E CA -0.751 55.650 56.400 -0.000 0.000 0.798 105 E CB 1.639 31.335 29.700 -0.007 0.000 1.245 105 E HN 0.433 nan 8.360 nan 0.000 0.410 106 E N 1.602 121.806 120.200 0.008 0.000 2.513 106 E HA -0.246 4.383 4.350 0.465 0.000 0.257 106 E C 0.731 177.328 176.600 -0.005 0.000 1.098 106 E CA 1.091 57.494 56.400 0.006 0.000 0.752 106 E CB -1.949 27.754 29.700 0.004 0.000 1.324 106 E HN 1.264 nan 8.360 nan 0.000 0.403 107 G N 0.305 109.096 108.800 -0.015 0.000 2.187 107 G HA2 -0.375 3.863 3.960 0.465 0.000 0.261 107 G HA3 -0.375 3.863 3.960 0.465 0.000 0.261 107 G C 0.025 174.905 174.900 -0.032 0.000 1.000 107 G CA 1.002 46.085 45.100 -0.029 0.000 0.718 107 G HN 0.446 nan 8.290 nan 0.000 0.519 108 E N -0.679 119.503 120.200 -0.030 0.000 2.199 108 E HA 0.602 5.231 4.350 0.465 0.000 0.269 108 E C -0.530 176.046 176.600 -0.041 0.000 0.899 108 E CA -1.133 55.250 56.400 -0.029 0.000 0.772 108 E CB 0.861 30.552 29.700 -0.016 0.000 1.155 108 E HN 0.033 nan 8.360 nan 0.000 0.408 109 L N 4.256 125.451 121.223 -0.047 0.000 2.290 109 L HA 0.280 4.898 4.340 0.465 0.000 0.284 109 L C -0.843 175.998 176.870 -0.050 0.000 1.078 109 L CA -0.217 54.587 54.840 -0.060 0.000 0.815 109 L CB 1.456 43.474 42.059 -0.068 0.000 1.162 109 L HN 0.334 nan 8.230 nan 0.000 0.435 110 V N 5.128 125.008 119.914 -0.057 0.000 2.448 110 V HA 0.383 4.782 4.120 0.465 0.000 0.295 110 V C -0.377 175.678 176.094 -0.065 0.000 1.025 110 V CA -0.869 61.403 62.300 -0.048 0.000 0.859 110 V CB 1.857 33.657 31.823 -0.038 0.000 0.988 110 V HN 0.455 nan 8.190 nan 0.000 0.431 111 L N 4.899 126.088 121.223 -0.057 0.000 2.290 111 L HA 0.524 5.142 4.340 0.465 0.000 0.284 111 L C 0.834 177.667 176.870 -0.061 0.000 1.078 111 L CA 0.727 55.526 54.840 -0.068 0.000 0.815 111 L CB 0.850 42.873 42.059 -0.060 0.000 1.162 111 L HN 0.590 nan 8.230 nan 0.000 0.435 112 N N 2.980 121.632 118.700 -0.079 0.000 2.317 112 N HA 0.145 5.164 4.740 0.465 0.000 0.199 112 N C -0.519 174.952 175.510 -0.064 0.000 1.145 112 N CA 0.070 53.082 53.050 -0.064 0.000 0.882 112 N CB 0.330 38.773 38.487 -0.073 0.000 1.113 112 N HN 0.655 nan 8.380 nan 0.000 0.486 113 N N -0.286 118.361 118.700 -0.087 0.000 2.710 113 N HA 0.412 5.431 4.740 0.465 0.000 0.257 113 N C -2.139 173.287 175.510 -0.140 0.000 1.140 113 N CA -0.375 52.615 53.050 -0.100 0.000 0.953 113 N CB 1.916 40.355 38.487 -0.079 0.000 1.664 113 N HN -0.181 nan 8.380 nan 0.000 0.497 114 I N 2.246 122.706 120.570 -0.183 0.000 2.534 114 I HA 0.560 5.009 4.170 0.465 0.000 0.288 114 I C -0.556 175.333 176.117 -0.380 0.000 1.077 114 I CA -0.668 60.466 61.300 -0.277 0.000 1.051 114 I CB 1.858 39.709 38.000 -0.248 0.000 1.234 114 I HN 0.561 nan 8.210 nan 0.000 0.425 115 R N 4.243 124.431 120.500 -0.520 0.000 2.764 115 R HA 0.751 5.370 4.340 0.465 0.000 0.270 115 R C -2.087 173.755 176.300 -0.764 0.000 1.014 115 R CA -0.780 54.985 56.100 -0.557 0.000 0.904 115 R CB 1.872 31.905 30.300 -0.444 0.000 1.236 115 R HN 0.263 nan 8.270 nan 0.000 0.466 116 F N -0.130 119.642 119.950 -0.295 0.000 2.593 116 F HA 0.599 5.410 4.527 0.473 0.000 0.320 116 F C -0.906 174.664 175.800 -0.384 0.000 1.060 116 F CA -0.729 57.153 58.000 -0.197 0.000 0.940 116 F CB 2.041 41.015 39.000 -0.043 0.000 1.268 116 F HN 0.369 nan 8.300 nan 0.000 0.475 117 Y N 0.063 120.540 120.300 0.294 0.000 2.524 117 Y HA 0.282 5.109 4.550 0.462 0.000 0.347 117 Y C 0.490 176.488 175.900 0.163 0.000 1.005 117 Y CA -1.036 57.178 58.100 0.190 0.000 1.025 117 Y CB 1.346 39.896 38.460 0.149 0.000 1.275 117 Y HN 0.483 nan 8.280 nan 0.000 0.460 118 D N 0.853 121.415 120.400 0.270 0.000 2.178 118 D HA -0.093 4.826 4.640 0.465 0.000 0.202 118 D C 0.106 176.498 176.300 0.152 0.000 0.974 118 D CA 1.320 55.422 54.000 0.169 0.000 0.841 118 D CB 0.338 41.210 40.800 0.120 0.000 0.953 118 D HN 0.784 nan 8.370 nan 0.000 0.478 119 E N -1.197 119.100 120.200 0.160 0.000 2.317 119 E HA 0.643 5.272 4.350 0.465 0.000 0.270 119 E C 0.189 176.832 176.600 0.072 0.000 0.885 119 E CA -0.804 55.656 56.400 0.099 0.000 0.760 119 E CB 2.066 31.802 29.700 0.060 0.000 1.227 119 E HN -0.172 nan 8.360 nan 0.000 0.434 120 A N 2.725 125.573 122.820 0.047 0.000 1.908 120 A HA -0.172 4.427 4.320 0.465 0.000 0.218 120 A C 2.217 179.753 177.584 -0.081 0.000 1.181 120 A CA 2.242 54.281 52.037 0.005 0.000 0.627 120 A CB -1.031 17.975 19.000 0.011 0.000 0.818 120 A HN 0.791 nan 8.150 nan 0.000 0.445 121 A N -0.792 121.987 122.820 -0.068 0.000 1.930 121 A HA -0.001 4.598 4.320 0.465 0.000 0.217 121 A C 2.087 179.589 177.584 -0.138 0.000 1.175 121 A CA 1.641 53.620 52.037 -0.098 0.000 0.627 121 A CB -0.548 18.416 19.000 -0.060 0.000 0.815 121 A HN 0.655 nan 8.150 nan 0.000 0.443 122 L N -0.377 120.772 121.223 -0.124 0.000 2.083 122 L HA -0.074 4.545 4.340 0.465 0.000 0.209 122 L C 2.569 179.180 176.870 -0.432 0.000 1.083 122 L CA 2.125 56.864 54.840 -0.169 0.000 0.752 122 L CB -0.635 41.397 42.059 -0.046 0.000 0.899 122 L HN 0.337 nan 8.230 nan 0.000 0.433 123 A N -1.221 121.259 122.820 -0.567 0.000 1.898 123 A HA -0.085 4.513 4.320 0.465 0.000 0.214 123 A C 2.208 179.529 177.584 -0.438 0.000 1.183 123 A CA 1.402 52.945 52.037 -0.824 0.000 0.622 123 A CB -0.208 18.537 19.000 -0.425 0.000 0.824 123 A HN 0.459 nan 8.150 nan 0.000 0.444 124 K N -0.297 119.861 120.400 -0.402 0.000 2.355 124 K HA 0.100 4.699 4.320 0.465 0.000 0.198 124 K C -0.746 175.677 176.600 -0.295 0.000 1.039 124 K CA -0.254 55.746 56.287 -0.479 0.000 1.075 124 K CB 0.323 32.508 32.500 -0.525 0.000 0.870 124 K HN 0.272 nan 8.250 nan 0.000 0.540 125 D N 2.720 122.989 120.400 -0.218 0.000 2.488 125 D HA -0.034 4.885 4.640 0.465 0.000 0.238 125 D C 0.313 176.527 176.300 -0.142 0.000 1.138 125 D CA 0.676 54.585 54.000 -0.152 0.000 0.873 125 D CB 1.006 41.736 40.800 -0.117 0.000 1.183 125 D HN 0.148 nan 8.370 nan 0.000 0.458 126 T N -0.981 113.503 114.554 -0.116 0.000 2.902 126 T HA 0.717 5.346 4.350 0.465 0.000 0.280 126 T C 0.576 175.230 174.700 -0.077 0.000 0.992 126 T CA -0.286 61.754 62.100 -0.101 0.000 1.015 126 T CB 1.663 70.475 68.868 -0.094 0.000 1.044 126 T HN 0.608 nan 8.240 nan 0.000 0.520 127 G N -0.645 108.114 108.800 -0.067 0.000 2.440 127 G HA2 0.422 4.661 3.960 0.465 0.000 0.684 127 G HA3 0.422 4.661 3.960 0.465 0.000 0.684 127 G C 0.467 175.342 174.900 -0.042 0.000 1.309 127 G CA -0.263 44.807 45.100 -0.049 0.000 0.931 127 G HN 1.179 nan 8.290 nan 0.000 0.612 128 A N -0.522 122.279 122.820 -0.030 0.000 1.898 128 A HA 0.148 4.747 4.320 0.465 0.000 0.216 128 A C 2.074 179.647 177.584 -0.018 0.000 1.181 128 A CA 2.359 54.383 52.037 -0.022 0.000 0.620 128 A CB -0.367 18.624 19.000 -0.015 0.000 0.819 128 A HN 0.677 nan 8.150 nan 0.000 0.442 129 E N 0.014 120.203 120.200 -0.018 0.000 2.106 129 E HA -0.071 4.558 4.350 0.465 0.000 0.192 129 E C 2.336 178.927 176.600 -0.016 0.000 0.984 129 E CA 1.172 57.564 56.400 -0.013 0.000 0.806 129 E CB -0.573 29.119 29.700 -0.012 0.000 0.750 129 E HN 0.532 nan 8.360 nan 0.000 0.458 130 A N 1.001 123.803 122.820 -0.030 0.000 1.933 130 A HA -0.217 4.382 4.320 0.465 0.000 0.218 130 A C 2.142 179.704 177.584 -0.035 0.000 1.175 130 A CA 1.880 53.891 52.037 -0.043 0.000 0.628 130 A CB -0.372 18.587 19.000 -0.069 0.000 0.814 130 A HN 0.159 nan 8.150 nan 0.000 0.444 131 E N -0.028 120.153 120.200 -0.032 0.000 2.047 131 E HA 0.000 4.629 4.350 0.465 0.000 0.191 131 E C 2.100 178.705 176.600 0.008 0.000 0.987 131 E CA 1.379 57.768 56.400 -0.019 0.000 0.799 131 E CB -0.428 29.255 29.700 -0.027 0.000 0.752 131 E HN 0.469 nan 8.360 nan 0.000 0.449 132 A N 0.864 123.688 122.820 0.007 0.000 1.940 132 A HA -0.243 4.356 4.320 0.465 0.000 0.219 132 A C 1.985 179.587 177.584 0.031 0.000 1.176 132 A CA 1.854 53.902 52.037 0.018 0.000 0.631 132 A CB -0.438 18.569 19.000 0.011 0.000 0.814 132 A HN 0.180 nan 8.150 nan 0.000 0.446 133 K N -0.687 119.731 120.400 0.030 0.000 2.057 133 K HA -0.095 4.503 4.320 0.465 0.000 0.206 133 K C 2.273 178.923 176.600 0.084 0.000 1.050 133 K CA 1.336 57.652 56.287 0.048 0.000 0.935 133 K CB -0.205 32.317 32.500 0.036 0.000 0.715 133 K HN 0.382 nan 8.250 nan 0.000 0.439 134 R N 0.839 121.396 120.500 0.095 0.000 2.120 134 R HA -0.052 4.567 4.340 0.465 0.000 0.234 134 R C 1.859 178.242 176.300 0.138 0.000 1.123 134 R CA 1.039 57.248 56.100 0.181 0.000 0.975 134 R CB -0.279 30.132 30.300 0.184 0.000 0.866 134 R HN 0.202 nan 8.270 nan 0.000 0.446 135 N N 0.985 119.736 118.700 0.085 0.000 2.364 135 N HA -0.150 4.868 4.740 0.465 0.000 0.183 135 N C 1.135 176.683 175.510 0.063 0.000 1.022 135 N CA 1.145 54.233 53.050 0.063 0.000 0.883 135 N CB 0.009 38.522 38.487 0.043 0.000 0.965 135 N HN 0.424 nan 8.380 nan 0.000 0.438 136 E N -0.242 120.000 120.200 0.070 0.000 2.318 136 E HA 0.083 4.712 4.350 0.465 0.000 0.193 136 E C 0.328 176.979 176.600 0.085 0.000 0.998 136 E CA 0.010 56.451 56.400 0.068 0.000 0.859 136 E CB 0.353 30.089 29.700 0.061 0.000 0.812 136 E HN 0.280 nan 8.360 nan 0.000 0.492 137 L N 0.703 121.987 121.223 0.102 0.000 2.468 137 L HA 0.135 4.753 4.340 0.465 0.000 0.254 137 L C 0.309 177.251 176.870 0.120 0.000 1.171 137 L CA -0.874 54.036 54.840 0.116 0.000 0.809 137 L CB 0.037 42.173 42.059 0.128 0.000 1.155 137 L HN 0.061 nan 8.230 nan 0.000 0.473 138 Y N 0.669 120.968 120.300 -0.002 0.000 2.605 138 Y HA -0.044 4.787 4.550 0.470 0.000 0.336 138 Y C 1.319 177.191 175.900 -0.047 0.000 1.111 138 Y CA -0.442 57.650 58.100 -0.013 0.000 1.422 138 Y CB 0.573 39.029 38.460 -0.006 0.000 1.193 138 Y HN 0.619 nan 8.280 nan 0.000 0.526 139 T N 2.534 116.824 114.554 -0.440 0.000 3.169 139 T HA 0.487 5.116 4.350 0.465 0.000 0.250 139 T C 0.783 175.090 174.700 -0.655 0.000 1.111 139 T CA 0.233 62.075 62.100 -0.431 0.000 1.010 139 T CB -0.902 67.845 68.868 -0.202 0.000 0.984 139 T HN 1.363 nan 8.240 nan 0.000 0.537 140 G N 2.223 110.179 108.800 -1.406 0.000 2.712 140 G HA2 0.059 4.297 3.960 0.465 0.000 0.683 140 G HA3 0.059 4.297 3.960 0.465 0.000 0.683 140 G C -2.972 171.644 174.900 -0.473 0.000 1.320 140 G CA -0.681 43.829 45.100 -0.984 0.000 0.847 140 G HN 0.428 nan 8.290 nan 0.000 0.553 141 P HA 0.490 nan 4.420 nan 0.000 0.276 141 P C 0.309 177.600 177.300 -0.015 0.000 1.252 141 P CA -0.588 62.533 63.100 0.036 0.000 0.802 141 P CB 0.614 32.366 31.700 0.086 0.000 1.035 142 L N 1.456 122.691 121.223 0.019 0.000 2.477 142 L HA 0.016 4.635 4.340 0.465 0.000 0.272 142 L C 2.014 178.900 176.870 0.026 0.000 1.157 142 L CA -0.419 54.437 54.840 0.026 0.000 0.889 142 L CB 0.366 42.461 42.059 0.060 0.000 1.158 142 L HN 0.177 nan 8.230 nan 0.000 0.473 143 V N 2.251 122.176 119.914 0.019 0.000 2.490 143 V HA -0.287 4.112 4.120 0.465 0.000 0.250 143 V C 2.243 178.361 176.094 0.040 0.000 1.061 143 V CA 1.992 64.299 62.300 0.011 0.000 1.064 143 V CB -0.846 30.973 31.823 -0.006 0.000 0.670 143 V HN 0.945 nan 8.190 nan 0.000 0.461 144 H N 0.985 120.051 119.070 -0.007 0.000 2.421 144 H HA -0.136 4.698 4.556 0.464 0.000 0.298 144 H C 2.032 177.368 175.328 0.012 0.000 1.087 144 H CA 2.014 58.065 56.048 0.004 0.000 1.330 144 H CB 0.028 29.791 29.762 0.002 0.000 1.388 144 H HN 0.527 nan 8.280 nan 0.000 0.526 145 E N -0.068 120.037 120.200 -0.158 0.000 2.489 145 E HA 0.118 4.747 4.350 0.465 0.000 0.193 145 E C -0.127 176.408 176.600 -0.108 0.000 1.057 145 E CA -0.236 56.053 56.400 -0.186 0.000 0.866 145 E CB 0.362 30.034 29.700 -0.048 0.000 0.916 145 E HN 0.436 nan 8.360 nan 0.000 0.500 146 L N 1.652 122.831 121.223 -0.075 0.000 2.395 146 L HA 0.151 4.770 4.340 0.465 0.000 0.269 146 L C 0.283 177.133 176.870 -0.033 0.000 1.133 146 L CA -0.735 54.081 54.840 -0.040 0.000 0.812 146 L CB 0.597 42.640 42.059 -0.027 0.000 1.125 146 L HN -0.073 nan 8.230 nan 0.000 0.452 147 D N 0.163 120.556 120.400 -0.011 0.000 2.423 147 D HA -0.073 4.845 4.640 0.465 0.000 0.238 147 D C 0.567 176.897 176.300 0.050 0.000 1.142 147 D CA 0.115 54.129 54.000 0.024 0.000 0.884 147 D CB 0.597 41.413 40.800 0.027 0.000 1.199 147 D HN 0.379 nan 8.370 nan 0.000 0.438 148 Y N 1.930 122.215 120.300 -0.026 0.000 2.207 148 Y HA -0.273 4.557 4.550 0.467 0.000 0.287 148 Y C 1.498 177.393 175.900 -0.008 0.000 1.156 148 Y CA 1.808 59.899 58.100 -0.016 0.000 1.182 148 Y CB 0.188 38.640 38.460 -0.012 0.000 0.979 148 Y HN 0.346 nan 8.280 nan 0.000 0.521 149 D N 0.380 120.810 120.400 0.049 0.000 2.084 149 D HA -0.241 4.677 4.640 0.465 0.000 0.194 149 D C 2.359 178.600 176.300 -0.099 0.000 0.990 149 D CA 1.610 55.596 54.000 -0.022 0.000 0.826 149 D CB -0.751 40.079 40.800 0.049 0.000 0.971 149 D HN 0.449 nan 8.370 nan 0.000 0.453 150 L N 0.199 121.384 121.223 -0.063 0.000 2.017 150 L HA -0.169 4.450 4.340 0.465 0.000 0.208 150 L C 2.379 179.191 176.870 -0.097 0.000 1.073 150 L CA 0.853 55.655 54.840 -0.063 0.000 0.745 150 L CB -0.096 41.942 42.059 -0.035 0.000 0.894 150 L HN 0.011 nan 8.230 nan 0.000 0.432 151 L N 0.219 121.368 121.223 -0.122 0.000 2.093 151 L HA -0.200 4.419 4.340 0.465 0.000 0.208 151 L C 2.128 178.890 176.870 -0.179 0.000 1.085 151 L CA 1.646 56.409 54.840 -0.128 0.000 0.755 151 L CB -0.765 41.230 42.059 -0.106 0.000 0.904 151 L HN 0.321 nan 8.230 nan 0.000 0.435 152 N N -1.622 116.887 118.700 -0.317 0.000 2.244 152 N HA -0.178 4.841 4.740 0.465 0.000 0.183 152 N C 1.862 177.272 175.510 -0.165 0.000 1.016 152 N CA 1.597 54.441 53.050 -0.342 0.000 0.866 152 N CB -0.303 37.785 38.487 -0.666 0.000 0.980 152 N HN 0.398 nan 8.380 nan 0.000 0.430 153 C N -1.077 118.149 119.300 -0.123 0.000 2.446 153 C HA 0.101 4.840 4.460 0.465 0.000 0.279 153 C C 2.602 177.594 174.990 0.004 0.000 1.366 153 C CA 0.143 59.136 59.018 -0.042 0.000 1.763 153 C CB -0.867 26.853 27.740 -0.034 0.000 1.929 153 C HN 0.279 nan 8.230 nan 0.000 0.509 154 V N 0.568 120.464 119.914 -0.030 0.000 2.379 154 V HA -0.219 4.180 4.120 0.465 0.000 0.245 154 V C 2.518 178.657 176.094 0.075 0.000 1.044 154 V CA 1.549 63.852 62.300 0.005 0.000 1.036 154 V CB -0.528 31.267 31.823 -0.046 0.000 0.664 154 V HN 0.430 nan 8.190 nan 0.000 0.453 155 M N -0.160 119.443 119.600 0.005 0.000 2.149 155 M HA -0.146 4.613 4.480 0.465 0.000 0.261 155 M C 2.244 178.555 176.300 0.018 0.000 1.064 155 M CA 1.919 57.218 55.300 -0.001 0.000 1.102 155 M CB -1.710 30.865 32.600 -0.043 0.000 1.369 155 M HN 0.380 nan 8.290 nan 0.000 0.408 156 T N -0.485 114.085 114.554 0.027 0.000 2.737 156 T HA -0.170 4.459 4.350 0.465 0.000 0.265 156 T C 1.690 176.428 174.700 0.063 0.000 1.038 156 T CA 1.263 63.382 62.100 0.033 0.000 1.144 156 T CB -0.509 68.379 68.868 0.032 0.000 0.866 156 T HN 0.406 nan 8.240 nan 0.000 0.434 157 Y N 1.724 122.010 120.300 -0.024 0.000 2.165 157 Y HA -0.126 4.701 4.550 0.461 0.000 0.286 157 Y C 1.937 177.812 175.900 -0.041 0.000 1.155 157 Y CA 1.233 59.326 58.100 -0.012 0.000 1.164 157 Y CB -0.490 37.976 38.460 0.009 0.000 0.978 157 Y HN 0.127 nan 8.280 nan 0.000 0.513 158 L N 0.139 121.395 121.223 0.056 0.000 2.056 158 L HA -0.174 4.445 4.340 0.465 0.000 0.207 158 L C 2.609 179.402 176.870 -0.129 0.000 1.078 158 L CA 1.784 56.587 54.840 -0.061 0.000 0.749 158 L CB -0.590 41.488 42.059 0.030 0.000 0.901 158 L HN 0.309 nan 8.230 nan 0.000 0.433 159 E N 0.662 120.814 120.200 -0.080 0.000 2.085 159 E HA -0.261 4.368 4.350 0.465 0.000 0.194 159 E C 2.095 178.623 176.600 -0.121 0.000 0.994 159 E CA 1.279 57.633 56.400 -0.077 0.000 0.801 159 E CB 0.130 29.806 29.700 -0.040 0.000 0.743 159 E HN 0.364 nan 8.360 nan 0.000 0.453 160 K N -0.010 120.293 120.400 -0.162 0.000 2.152 160 K HA -0.133 4.466 4.320 0.465 0.000 0.206 160 K C 1.898 178.226 176.600 -0.453 0.000 1.048 160 K CA 1.182 57.348 56.287 -0.201 0.000 0.933 160 K CB -0.071 32.343 32.500 -0.143 0.000 0.721 160 K HN 0.046 nan 8.250 nan 0.000 0.447 161 R N -0.399 119.734 120.500 -0.612 0.000 2.335 161 R HA 0.043 4.661 4.340 0.465 0.000 0.223 161 R C 0.800 176.931 176.300 -0.282 0.000 0.940 161 R CA 0.426 56.017 56.100 -0.848 0.000 1.086 161 R CB 0.431 30.278 30.300 -0.754 0.000 1.073 161 R HN 0.397 nan 8.270 nan 0.000 0.504 162 G N 0.161 108.899 108.800 -0.103 0.000 2.176 162 G HA2 -0.255 3.984 3.960 0.465 0.000 0.253 162 G HA3 -0.255 3.984 3.960 0.465 0.000 0.253 162 G C 0.184 175.173 174.900 0.149 0.000 0.979 162 G CA 0.011 45.204 45.100 0.154 0.000 0.641 162 G HN 0.178 nan 8.290 nan 0.000 0.530 163 V N 2.684 122.623 119.914 0.042 0.000 2.276 163 V HA 0.520 4.919 4.120 0.465 0.000 0.249 163 V C 0.332 176.386 176.094 -0.066 0.000 1.160 163 V CA 0.453 62.725 62.300 -0.047 0.000 1.042 163 V CB 0.143 31.942 31.823 -0.041 0.000 1.224 163 V HN 0.626 nan 8.190 nan 0.000 0.496 164 D N 1.411 121.766 120.400 -0.076 0.000 2.958 164 D HA 0.269 5.188 4.640 0.465 0.000 0.306 164 D C 0.707 176.963 176.300 -0.074 0.000 1.226 164 D CA -0.746 53.217 54.000 -0.062 0.000 1.032 164 D CB 0.804 41.581 40.800 -0.040 0.000 1.400 164 D HN 0.072 nan 8.370 nan 0.000 0.587 165 E N -0.762 119.405 120.200 -0.056 0.000 2.208 165 E HA -0.069 4.560 4.350 0.465 0.000 0.193 165 E C 1.387 177.952 176.600 -0.058 0.000 0.988 165 E CA 0.535 56.901 56.400 -0.057 0.000 0.828 165 E CB 0.091 29.768 29.700 -0.038 0.000 0.763 165 E HN 0.225 nan 8.360 nan 0.000 0.478 166 K N 0.825 121.196 120.400 -0.049 0.000 2.148 166 K HA -0.071 4.527 4.320 0.465 0.000 0.204 166 K C 2.133 178.694 176.600 -0.064 0.000 1.050 166 K CA 0.515 56.778 56.287 -0.041 0.000 0.942 166 K CB -0.280 32.205 32.500 -0.026 0.000 0.724 166 K HN 0.216 nan 8.250 nan 0.000 0.446 167 L N 0.324 121.477 121.223 -0.117 0.000 2.072 167 L HA -0.058 4.561 4.340 0.465 0.000 0.205 167 L C 2.186 178.961 176.870 -0.160 0.000 1.079 167 L CA 1.298 56.016 54.840 -0.203 0.000 0.752 167 L CB -0.648 41.212 42.059 -0.331 0.000 0.906 167 L HN 0.225 nan 8.230 nan 0.000 0.436 168 G N -0.708 107.997 108.800 -0.158 0.000 2.446 168 G HA2 -0.344 3.895 3.960 0.465 0.000 0.217 168 G HA3 -0.344 3.895 3.960 0.465 0.000 0.217 168 G C 1.381 176.165 174.900 -0.194 0.000 1.168 168 G CA 0.882 45.873 45.100 -0.182 0.000 0.771 168 G HN 0.505 nan 8.290 nan 0.000 0.551 169 E N -0.518 119.607 120.200 -0.125 0.000 2.118 169 E HA -0.165 4.464 4.350 0.465 0.000 0.195 169 E C 2.035 178.563 176.600 -0.120 0.000 0.992 169 E CA 0.814 57.147 56.400 -0.113 0.000 0.804 169 E CB -0.268 29.403 29.700 -0.049 0.000 0.741 169 E HN 0.415 nan 8.360 nan 0.000 0.458 170 F N 0.882 120.700 119.950 -0.220 0.000 2.069 170 F HA -0.227 4.560 4.527 0.434 0.000 0.298 170 F C 2.038 177.661 175.800 -0.297 0.000 1.113 170 F CA 1.584 59.451 58.000 -0.222 0.000 1.214 170 F CB -0.606 38.243 39.000 -0.251 0.000 0.978 170 F HN -0.125 nan 8.300 nan 0.000 0.474 171 V N 0.141 119.753 119.914 -0.504 0.000 2.282 171 V HA -0.340 4.059 4.120 0.465 0.000 0.249 171 V C 2.452 178.108 176.094 -0.731 0.000 1.057 171 V CA 1.830 63.642 62.300 -0.814 0.000 1.032 171 V CB -0.996 30.375 31.823 -0.754 0.000 0.645 171 V HN 0.349 nan 8.190 nan 0.000 0.447 172 V N -0.390 119.101 119.914 -0.705 0.000 2.287 172 V HA -0.274 4.125 4.120 0.465 0.000 0.248 172 V C 2.293 177.891 176.094 -0.826 0.000 1.053 172 V CA 2.122 63.844 62.300 -0.964 0.000 1.027 172 V CB -0.554 30.837 31.823 -0.720 0.000 0.646 172 V HN 0.444 nan 8.190 nan 0.000 0.447 173 L N -1.657 119.294 121.223 -0.452 0.000 2.093 173 L HA -0.189 4.429 4.340 0.465 0.000 0.208 173 L C 2.449 179.208 176.870 -0.187 0.000 1.085 173 L CA 1.795 56.521 54.840 -0.189 0.000 0.755 173 L CB -0.531 41.464 42.059 -0.107 0.000 0.904 173 L HN 0.385 nan 8.230 nan 0.000 0.435 174 Y N 0.022 119.997 120.300 -0.541 0.000 2.314 174 Y HA -0.197 4.642 4.550 0.481 0.000 0.293 174 Y C 2.768 178.575 175.900 -0.154 0.000 1.129 174 Y CA 1.483 59.318 58.100 -0.442 0.000 1.201 174 Y CB 0.094 38.000 38.460 -0.924 0.000 0.999 174 Y HN 0.061 nan 8.280 nan 0.000 0.541 175 S N -0.035 115.582 115.700 -0.138 0.000 2.368 175 S HA -0.147 4.602 4.470 0.465 0.000 0.224 175 S C 1.665 176.252 174.600 -0.022 0.000 1.029 175 S CA 1.336 59.499 58.200 -0.062 0.000 0.988 175 S CB -0.565 62.567 63.200 -0.114 0.000 0.838 175 S HN 0.391 nan 8.310 nan 0.000 0.462 176 F N 0.315 120.257 119.950 -0.013 0.000 2.134 176 F HA -0.060 4.756 4.527 0.482 0.000 0.299 176 F C 2.066 177.854 175.800 -0.020 0.000 1.097 176 F CA 0.133 58.125 58.000 -0.013 0.000 1.264 176 F CB -1.176 37.816 39.000 -0.014 0.000 1.001 176 F HN 0.355 nan 8.300 nan 0.000 0.479 177 W N 1.002 122.288 121.300 -0.024 0.000 2.354 177 W HA -0.112 4.819 4.660 0.451 0.000 0.315 177 W C 2.421 178.839 176.519 -0.168 0.000 1.206 177 W CA 2.456 59.720 57.345 -0.135 0.000 1.290 177 W CB -0.688 28.605 29.460 -0.278 0.000 1.152 177 W HN -0.047 nan 8.180 nan 0.000 0.489 178 A N 0.116 122.715 122.820 -0.368 0.000 1.972 178 A HA -0.234 4.365 4.320 0.465 0.000 0.219 178 A C 1.832 179.233 177.584 -0.304 0.000 1.169 178 A CA 2.132 53.834 52.037 -0.557 0.000 0.635 178 A CB -0.985 17.883 19.000 -0.221 0.000 0.810 178 A HN 0.441 nan 8.150 nan 0.000 0.446 179 E N -0.093 120.029 120.200 -0.130 0.000 2.106 179 E HA -0.232 4.397 4.350 0.465 0.000 0.192 179 E C 2.072 178.631 176.600 -0.068 0.000 0.984 179 E CA 1.759 58.129 56.400 -0.051 0.000 0.806 179 E CB -0.321 29.396 29.700 0.028 0.000 0.750 179 E HN 0.578 nan 8.360 nan 0.000 0.458 180 Q N -0.163 119.569 119.800 -0.114 0.000 2.124 180 Q HA -0.157 4.462 4.340 0.465 0.000 0.202 180 Q C 1.987 177.913 176.000 -0.123 0.000 0.977 180 Q CA 1.771 57.532 55.803 -0.070 0.000 0.850 180 Q CB -0.163 28.518 28.738 -0.095 0.000 0.901 180 Q HN 0.256 nan 8.270 nan 0.000 0.429 181 Q N 0.346 119.939 119.800 -0.345 0.000 2.079 181 Q HA -0.122 4.497 4.340 0.465 0.000 0.200 181 Q C 1.663 177.576 176.000 -0.144 0.000 0.974 181 Q CA 1.534 57.135 55.803 -0.336 0.000 0.840 181 Q CB -0.346 28.017 28.738 -0.625 0.000 0.898 181 Q HN 0.515 nan 8.270 nan 0.000 0.430 182 D N -0.285 120.058 120.400 -0.095 0.000 2.144 182 D HA -0.137 4.782 4.640 0.465 0.000 0.200 182 D C 1.813 178.181 176.300 0.113 0.000 0.978 182 D CA 0.704 54.713 54.000 0.015 0.000 0.833 182 D CB -0.206 40.607 40.800 0.023 0.000 0.961 182 D HN 0.223 nan 8.370 nan 0.000 0.470 183 Y N 2.117 122.391 120.300 -0.043 0.000 2.181 183 Y HA -0.167 4.661 4.550 0.463 0.000 0.288 183 Y C 2.041 178.014 175.900 0.122 0.000 1.146 183 Y CA 1.496 59.593 58.100 -0.005 0.000 1.164 183 Y CB -0.296 38.112 38.460 -0.087 0.000 0.982 183 Y HN -0.036 nan 8.280 nan 0.000 0.515 184 E N -0.205 119.931 120.200 -0.106 0.000 2.077 184 E HA -0.193 4.435 4.350 0.465 0.000 0.193 184 E C 2.358 178.911 176.600 -0.078 0.000 0.989 184 E CA 1.124 57.420 56.400 -0.174 0.000 0.800 184 E CB -0.332 29.305 29.700 -0.106 0.000 0.746 184 E HN 0.550 nan 8.360 nan 0.000 0.452 185 A N 0.403 123.220 122.820 -0.005 0.000 1.969 185 A HA -0.184 4.415 4.320 0.465 0.000 0.218 185 A C 1.821 179.445 177.584 0.067 0.000 1.169 185 A CA 1.102 53.153 52.037 0.023 0.000 0.635 185 A CB -0.883 18.139 19.000 0.036 0.000 0.810 185 A HN 0.532 nan 8.150 nan 0.000 0.445 186 W N 0.533 121.783 121.300 -0.082 0.000 2.388 186 W HA -0.111 4.828 4.660 0.466 0.000 0.294 186 W C 1.689 178.149 176.519 -0.098 0.000 1.212 186 W CA 1.738 59.048 57.345 -0.058 0.000 1.271 186 W CB -0.154 29.314 29.460 0.014 0.000 1.126 186 W HN 0.252 nan 8.180 nan 0.000 0.535 187 L N -0.389 120.854 121.223 0.032 0.000 2.027 187 L HA -0.224 4.395 4.340 0.465 0.000 0.206 187 L C 2.475 179.242 176.870 -0.171 0.000 1.074 187 L CA 1.827 56.586 54.840 -0.136 0.000 0.745 187 L CB -1.347 40.597 42.059 -0.192 0.000 0.898 187 L HN -0.121 nan 8.230 nan 0.000 0.433 188 T N -1.216 113.268 114.554 -0.116 0.000 2.720 188 T HA -0.191 4.438 4.350 0.465 0.000 0.268 188 T C 1.872 176.514 174.700 -0.097 0.000 1.037 188 T CA 1.980 64.028 62.100 -0.087 0.000 1.144 188 T CB -0.298 68.537 68.868 -0.055 0.000 0.864 188 T HN 0.344 nan 8.240 nan 0.000 0.444 189 T N 1.825 116.303 114.554 -0.126 0.000 2.821 189 T HA 0.063 4.691 4.350 0.465 0.000 0.267 189 T C 1.937 176.543 174.700 -0.156 0.000 1.046 189 T CA 0.976 63.006 62.100 -0.117 0.000 1.139 189 T CB -0.280 68.510 68.868 -0.129 0.000 0.871 189 T HN 0.321 nan 8.240 nan 0.000 0.454 190 M N 1.381 120.771 119.600 -0.350 0.000 2.175 190 M HA -0.070 4.688 4.480 0.465 0.000 0.264 190 M C 2.305 178.526 176.300 -0.132 0.000 1.063 190 M CA 1.312 56.394 55.300 -0.363 0.000 1.119 190 M CB -0.220 31.973 32.600 -0.678 0.000 1.377 190 M HN 0.166 nan 8.290 nan 0.000 0.415 191 N N 0.913 119.537 118.700 -0.126 0.000 2.120 191 N HA -0.249 4.770 4.740 0.465 0.000 0.188 191 N C 1.741 177.238 175.510 -0.022 0.000 1.024 191 N CA 1.612 54.624 53.050 -0.063 0.000 0.852 191 N CB -0.234 38.213 38.487 -0.066 0.000 1.003 191 N HN 0.453 nan 8.380 nan 0.000 0.424 192 K N -0.304 120.088 120.400 -0.014 0.000 2.063 192 K HA -0.176 4.423 4.320 0.465 0.000 0.208 192 K C 2.051 178.659 176.600 0.013 0.000 1.048 192 K CA 1.187 57.473 56.287 -0.002 0.000 0.928 192 K CB -0.353 32.151 32.500 0.007 0.000 0.713 192 K HN 0.097 nan 8.250 nan 0.000 0.442 193 F N 0.784 120.671 119.950 -0.105 0.000 2.171 193 F HA -0.117 4.689 4.527 0.466 0.000 0.300 193 F C 2.081 177.834 175.800 -0.079 0.000 1.090 193 F CA 1.568 59.511 58.000 -0.095 0.000 1.293 193 F CB -0.135 38.790 39.000 -0.125 0.000 1.013 193 F HN 0.140 nan 8.300 nan 0.000 0.486 194 A N -1.568 121.305 122.820 0.088 0.000 2.218 194 A HA 0.185 4.784 4.320 0.465 0.000 0.209 194 A C 1.348 178.922 177.584 -0.017 0.000 1.168 194 A CA 0.336 52.392 52.037 0.031 0.000 0.804 194 A CB -0.448 18.564 19.000 0.021 0.000 0.834 194 A HN 0.229 nan 8.150 nan 0.000 0.482 195 S N 0.000 115.679 115.700 -0.035 0.000 2.498 195 S HA 0.000 4.749 4.470 0.465 0.000 0.327 195 S CA 0.000 58.175 58.200 -0.042 0.000 1.107 195 S CB 0.000 63.178 63.200 -0.037 0.000 0.593 195 S HN 0.000 nan 8.310 nan 0.000 0.517