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 1oio_1_B DATA FIRST_RESID 1 DATA SEQUENCE AVSFIGSTEN DVGPSQGSYS STHAMDNLPF VYNTGYNIGY QNANVWRISG DATA SEQUENCE GFcVGLDGKV DLPVVGSLDG QSIYGLTEEV GLLIWMGDTN YSRGTAMSGN DATA SEQUENCE SWENVFSGWc VGNYVSTQGL SVHVRPVILK RNSSAQYSVQ KTSIGSIRMR DATA SEQUENCE PYNGSSAGSV QTTVNFSLNP FTLNDTVT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.367 177.584 -0.362 0.000 1.274 1 A CA 0.000 51.987 52.037 -0.082 0.000 0.836 1 A CB 0.000 18.964 19.000 -0.059 0.000 0.831 2 V N 0.554 120.220 119.914 -0.414 0.000 2.888 2 V HA 0.880 5.001 4.120 0.001 0.000 0.309 2 V C -0.857 175.143 176.094 -0.157 0.000 1.114 2 V CA 0.499 62.482 62.300 -0.528 0.000 0.940 2 V CB 2.198 33.349 31.823 -1.120 0.000 1.021 2 V HN 2.281 nan 8.190 nan 0.000 0.426 3 S N 5.336 121.032 115.700 -0.006 0.000 2.541 3 S HA 0.669 5.140 4.470 0.001 0.000 0.271 3 S C -1.154 173.595 174.600 0.249 0.000 1.133 3 S CA -0.559 57.707 58.200 0.110 0.000 0.876 3 S CB 1.624 64.849 63.200 0.041 0.000 1.105 3 S HN 1.186 nan 8.310 nan 0.000 0.470 4 F N 3.560 123.568 119.950 0.098 0.000 2.420 4 F HA 0.595 5.122 4.527 0.001 0.000 0.352 4 F C 0.738 176.470 175.800 -0.113 0.000 1.108 4 F CA -1.121 56.851 58.000 -0.047 0.000 1.162 4 F CB 0.672 39.652 39.000 -0.034 0.000 1.118 4 F HN 0.691 nan 8.300 nan 0.000 0.510 5 I N 2.893 122.957 120.570 -0.844 0.000 4.310 5 I HA 0.514 4.685 4.170 0.001 0.000 0.328 5 I C 0.640 176.271 176.117 -0.811 0.000 1.406 5 I CA -0.208 60.699 61.300 -0.656 0.000 1.174 5 I CB -0.040 37.779 38.000 -0.301 0.000 1.279 5 I HN 0.581 nan 8.210 nan 0.000 0.471 6 G N 1.074 109.028 108.800 -1.410 0.000 2.782 6 G HA2 0.623 4.583 3.960 0.001 0.000 0.201 6 G HA3 0.623 4.583 3.960 0.001 0.000 0.201 6 G C -0.816 173.727 174.900 -0.594 0.000 1.374 6 G CA -0.509 44.099 45.100 -0.819 0.000 1.039 6 G HN 0.214 nan 8.290 nan 0.000 0.576 7 S N -1.338 114.256 115.700 -0.176 0.000 2.501 7 S HA 0.440 4.910 4.470 0.001 0.000 0.301 7 S C 0.989 175.635 174.600 0.077 0.000 1.096 7 S CA -0.564 57.627 58.200 -0.015 0.000 1.063 7 S CB 1.897 65.070 63.200 -0.045 0.000 1.042 7 S HN 0.504 nan 8.310 nan 0.000 0.494 8 T N 1.578 116.185 114.554 0.089 0.000 2.812 8 T HA 0.025 4.376 4.350 0.001 0.000 0.264 8 T C 0.297 174.883 174.700 -0.189 0.000 1.042 8 T CA 1.068 63.148 62.100 -0.033 0.000 1.140 8 T CB -0.014 68.832 68.868 -0.037 0.000 0.870 8 T HN 0.443 nan 8.240 nan 0.000 0.445 9 E N 2.611 122.706 120.200 -0.175 0.000 2.151 9 E HA 0.455 4.806 4.350 0.001 0.000 0.275 9 E C -1.037 175.383 176.600 -0.301 0.000 0.936 9 E CA -0.350 55.911 56.400 -0.231 0.000 0.777 9 E CB 1.297 30.918 29.700 -0.131 0.000 1.108 9 E HN 0.391 nan 8.360 nan 0.000 0.401 10 N N 1.665 120.092 118.700 -0.455 0.000 2.249 10 N HA 0.298 5.039 4.740 0.001 0.000 0.296 10 N C -1.366 173.999 175.510 -0.241 0.000 1.051 10 N CA -0.733 51.991 53.050 -0.543 0.000 0.815 10 N CB 1.670 39.434 38.487 -1.206 0.000 1.487 10 N HN 0.141 nan 8.380 nan 0.000 0.475 11 D N 0.748 121.105 120.400 -0.070 0.000 2.177 11 D HA 0.289 4.930 4.640 0.001 0.000 0.247 11 D C -0.455 175.987 176.300 0.237 0.000 1.063 11 D CA -0.237 53.818 54.000 0.093 0.000 0.867 11 D CB 1.861 42.723 40.800 0.103 0.000 1.168 11 D HN 0.078 nan 8.370 nan 0.000 0.445 12 V N 1.709 121.772 119.914 0.249 0.000 2.370 12 V HA 0.675 4.796 4.120 0.001 0.000 0.283 12 V C 0.764 177.014 176.094 0.261 0.000 1.023 12 V CA -0.203 62.276 62.300 0.299 0.000 0.857 12 V CB 0.638 32.620 31.823 0.266 0.000 0.985 12 V HN 0.859 nan 8.190 nan 0.000 0.443 13 G N 6.700 115.656 108.800 0.261 0.000 2.758 13 G HA2 -0.082 3.878 3.960 0.001 0.000 0.686 13 G HA3 -0.082 3.878 3.960 0.001 0.000 0.686 13 G C -2.767 172.273 174.900 0.234 0.000 1.389 13 G CA -0.686 44.559 45.100 0.242 0.000 0.845 13 G HN 0.684 nan 8.290 nan 0.000 0.572 14 P HA 0.412 nan 4.420 nan 0.000 0.275 14 P C 0.239 177.651 177.300 0.186 0.000 1.227 14 P CA 0.077 63.283 63.100 0.176 0.000 0.781 14 P CB 1.568 33.351 31.700 0.138 0.000 0.906 15 S N 2.715 118.500 115.700 0.142 0.000 2.537 15 S HA -0.025 4.446 4.470 0.001 0.000 0.286 15 S C 0.597 175.268 174.600 0.120 0.000 1.299 15 S CA 0.285 58.561 58.200 0.128 0.000 1.067 15 S CB -0.727 62.528 63.200 0.091 0.000 0.864 15 S HN 0.483 nan 8.310 nan 0.000 0.494 16 Q N 1.216 121.100 119.800 0.141 0.000 2.475 16 Q HA -0.166 4.174 4.340 0.001 0.000 0.280 16 Q C 0.490 176.558 176.000 0.113 0.000 1.234 16 Q CA 0.616 56.495 55.803 0.127 0.000 0.873 16 Q CB -2.211 26.573 28.738 0.077 0.000 1.256 16 Q HN 0.881 nan 8.270 nan 0.000 0.475 17 G N -0.073 108.819 108.800 0.154 0.000 2.569 17 G HA2 0.400 4.361 3.960 0.001 0.000 0.249 17 G HA3 0.400 4.361 3.960 0.001 0.000 0.249 17 G C -0.252 174.570 174.900 -0.129 0.000 1.216 17 G CA -0.177 44.905 45.100 -0.029 0.000 0.845 17 G HN 0.115 nan 8.290 nan 0.000 0.568 18 S N -0.183 115.282 115.700 -0.392 0.000 2.473 18 S HA 0.572 5.043 4.470 0.001 0.000 0.307 18 S C -1.409 172.853 174.600 -0.562 0.000 1.094 18 S CA -0.257 57.782 58.200 -0.267 0.000 1.070 18 S CB 1.117 64.259 63.200 -0.097 0.000 1.019 18 S HN 0.471 nan 8.310 nan 0.000 0.480 19 Y N 0.564 120.931 120.300 0.111 0.000 2.425 19 Y HA 0.575 5.126 4.550 0.001 0.000 0.344 19 Y C 0.447 176.504 175.900 0.260 0.000 0.969 19 Y CA -0.722 57.465 58.100 0.145 0.000 1.052 19 Y CB 1.886 40.418 38.460 0.120 0.000 1.215 19 Y HN 0.485 nan 8.280 nan 0.000 0.451 20 S N 1.260 117.127 115.700 0.278 0.000 2.568 20 S HA 0.831 5.302 4.470 0.001 0.000 0.302 20 S C -0.877 173.684 174.600 -0.066 0.000 1.082 20 S CA -0.704 57.598 58.200 0.169 0.000 1.009 20 S CB 1.977 65.219 63.200 0.069 0.000 1.069 20 S HN 0.590 nan 8.310 nan 0.000 0.500 21 S N 0.123 115.718 115.700 -0.175 0.000 2.627 21 S HA 0.684 5.155 4.470 0.001 0.000 0.268 21 S C -1.535 172.986 174.600 -0.133 0.000 1.130 21 S CA -0.482 57.514 58.200 -0.340 0.000 0.819 21 S CB 1.670 64.225 63.200 -1.075 0.000 1.100 21 S HN 0.724 nan 8.310 nan 0.000 0.465 22 T N 1.014 115.502 114.554 -0.109 0.000 2.909 22 T HA 0.801 5.152 4.350 0.001 0.000 0.299 22 T C -1.778 172.702 174.700 -0.366 0.000 1.073 22 T CA -0.327 61.655 62.100 -0.197 0.000 0.999 22 T CB 1.001 69.783 68.868 -0.143 0.000 1.098 22 T HN 1.015 nan 8.240 nan 0.000 0.477 23 H N 0.473 119.241 119.070 -0.504 0.000 3.064 23 H HA 0.766 5.322 4.556 0.001 0.000 0.352 23 H C -0.547 174.581 175.328 -0.333 0.000 1.260 23 H CA -0.789 54.843 56.048 -0.695 0.000 1.160 23 H CB 0.694 29.497 29.762 -1.598 0.000 1.879 23 H HN 0.788 nan 8.280 nan 0.000 0.544 24 A N 3.340 126.081 122.820 -0.132 0.000 2.483 24 A HA 0.145 4.466 4.320 0.001 0.000 0.238 24 A C 1.678 179.275 177.584 0.022 0.000 1.070 24 A CA -0.230 51.767 52.037 -0.068 0.000 0.770 24 A CB 0.024 19.017 19.000 -0.011 0.000 1.008 24 A HN 0.934 nan 8.150 nan 0.000 0.497 25 M N 0.607 120.197 119.600 -0.017 0.000 2.609 25 M HA -0.210 4.271 4.480 0.001 0.000 0.261 25 M C 0.718 177.090 176.300 0.121 0.000 1.061 25 M CA 2.330 57.650 55.300 0.034 0.000 1.068 25 M CB -0.868 31.740 32.600 0.014 0.000 1.258 25 M HN 0.786 nan 8.290 nan 0.000 0.471 26 D N -0.352 120.100 120.400 0.087 0.000 2.325 26 D HA 0.031 4.672 4.640 0.001 0.000 0.225 26 D C 0.370 176.718 176.300 0.081 0.000 1.096 26 D CA 0.028 54.076 54.000 0.081 0.000 0.844 26 D CB -0.797 40.033 40.800 0.051 0.000 0.925 26 D HN 0.529 nan 8.370 nan 0.000 0.513 27 N N 1.447 120.212 118.700 0.108 0.000 2.671 27 N HA 0.098 4.839 4.740 0.001 0.000 0.274 27 N C -0.920 174.626 175.510 0.061 0.000 1.188 27 N CA 0.018 53.125 53.050 0.094 0.000 1.065 27 N CB -0.004 38.547 38.487 0.107 0.000 1.415 27 N HN 0.033 nan 8.380 nan 0.000 0.511 28 L N 2.343 123.597 121.223 0.052 0.000 2.409 28 L HA 0.569 4.910 4.340 0.001 0.000 0.262 28 L C -2.183 174.704 176.870 0.029 0.000 0.992 28 L CA -1.978 52.880 54.840 0.030 0.000 0.817 28 L CB 1.827 43.893 42.059 0.012 0.000 1.350 28 L HN 0.300 nan 8.230 nan 0.000 0.411 29 P HA 0.234 nan 4.420 nan 0.000 0.275 29 P C -1.374 175.964 177.300 0.065 0.000 1.228 29 P CA -0.100 63.008 63.100 0.013 0.000 0.786 29 P CB 0.425 32.113 31.700 -0.020 0.000 0.927 30 F N 3.113 122.993 119.950 -0.117 0.000 2.444 30 F HA 0.411 4.939 4.527 0.001 0.000 0.342 30 F C -0.818 175.001 175.800 0.032 0.000 1.121 30 F CA -0.919 57.025 58.000 -0.092 0.000 0.997 30 F CB 1.099 39.914 39.000 -0.309 0.000 1.130 30 F HN -0.021 nan 8.300 nan 0.000 0.454 31 V N 6.986 126.508 119.914 -0.654 0.000 2.407 31 V HA 0.158 4.279 4.120 0.001 0.000 0.278 31 V C -0.561 175.227 176.094 -0.509 0.000 1.037 31 V CA -0.748 61.309 62.300 -0.406 0.000 0.900 31 V CB 0.513 32.212 31.823 -0.206 0.000 0.983 31 V HN 0.502 nan 8.190 nan 0.000 0.459 32 Y N 3.225 123.294 120.300 -0.384 0.000 2.442 32 Y HA 0.128 4.679 4.550 0.001 0.000 0.330 32 Y C 1.062 176.838 175.900 -0.207 0.000 1.129 32 Y CA -0.681 57.282 58.100 -0.228 0.000 1.365 32 Y CB 0.201 38.597 38.460 -0.107 0.000 1.233 32 Y HN 0.706 nan 8.280 nan 0.000 0.529 33 N N 1.839 120.490 118.700 -0.082 0.000 3.050 33 N HA -0.023 4.717 4.740 0.001 0.000 0.289 33 N C 0.519 175.978 175.510 -0.085 0.000 1.209 33 N CA 0.110 53.100 53.050 -0.100 0.000 1.154 33 N CB -0.073 38.352 38.487 -0.104 0.000 1.444 33 N HN 0.655 nan 8.380 nan 0.000 0.529 34 T N -1.199 113.301 114.554 -0.090 0.000 3.107 34 T HA 0.308 4.659 4.350 0.001 0.000 0.249 34 T C 1.272 175.872 174.700 -0.167 0.000 1.096 34 T CA 0.086 62.123 62.100 -0.104 0.000 1.012 34 T CB -0.306 68.448 68.868 -0.190 0.000 0.977 34 T HN 0.400 nan 8.240 nan 0.000 0.527 35 G N 2.161 110.815 108.800 -0.243 0.000 2.660 35 G HA2 -0.351 3.610 3.960 0.001 0.000 0.321 35 G HA3 -0.351 3.610 3.960 0.001 0.000 0.321 35 G C 0.361 174.999 174.900 -0.438 0.000 1.246 35 G CA 0.701 45.528 45.100 -0.454 0.000 1.000 35 G HN 0.626 nan 8.290 nan 0.000 0.550 36 Y N 1.733 121.754 120.300 -0.465 0.000 2.524 36 Y HA 0.227 4.778 4.550 0.001 0.000 0.266 36 Y C 2.367 177.913 175.900 -0.590 0.000 1.180 36 Y CA -0.020 57.610 58.100 -0.783 0.000 1.244 36 Y CB 0.301 38.197 38.460 -0.938 0.000 1.125 36 Y HN 0.260 nan 8.280 nan 0.000 0.524 37 N N 1.027 119.614 118.700 -0.188 0.000 2.512 37 N HA 0.007 4.748 4.740 0.001 0.000 0.183 37 N C 0.160 175.660 175.510 -0.017 0.000 1.073 37 N CA 0.973 53.975 53.050 -0.080 0.000 0.911 37 N CB 0.395 38.881 38.487 -0.001 0.000 0.964 37 N HN 0.377 nan 8.380 nan 0.000 0.447 38 I N 0.797 121.335 120.570 -0.053 0.000 2.503 38 I HA 0.395 4.566 4.170 0.001 0.000 0.277 38 I C 0.416 176.581 176.117 0.079 0.000 1.078 38 I CA -0.581 60.730 61.300 0.018 0.000 1.184 38 I CB 1.202 39.137 38.000 -0.108 0.000 1.353 38 I HN -0.133 nan 8.210 nan 0.000 0.490 39 G N 3.647 112.522 108.800 0.126 0.000 2.619 39 G HA2 0.491 4.452 3.960 0.001 0.000 0.305 39 G HA3 0.491 4.452 3.960 0.001 0.000 0.305 39 G C -2.457 172.692 174.900 0.414 0.000 1.330 39 G CA -0.447 44.809 45.100 0.261 0.000 0.789 39 G HN 0.184 nan 8.290 nan 0.000 0.487 40 Y N 0.091 120.616 120.300 0.376 0.000 2.492 40 Y HA 0.763 5.314 4.550 0.001 0.000 0.346 40 Y C -0.586 175.441 175.900 0.211 0.000 0.997 40 Y CA -0.739 57.541 58.100 0.301 0.000 1.025 40 Y CB 2.402 41.061 38.460 0.331 0.000 1.263 40 Y HN 0.729 nan 8.280 nan 0.000 0.454 41 Q N 4.817 124.143 119.800 -0.790 0.000 2.340 41 Q HA 0.435 4.776 4.340 0.001 0.000 0.276 41 Q C -2.285 173.268 176.000 -0.746 0.000 1.048 41 Q CA -0.842 54.556 55.803 -0.675 0.000 0.832 41 Q CB 1.922 30.224 28.738 -0.726 0.000 1.373 41 Q HN 0.748 nan 8.270 nan 0.000 0.409 42 N N 1.714 120.181 118.700 -0.388 0.000 2.578 42 N HA 0.320 5.061 4.740 0.001 0.000 0.282 42 N C -0.904 174.544 175.510 -0.104 0.000 1.119 42 N CA 0.330 53.252 53.050 -0.213 0.000 0.948 42 N CB 1.948 40.412 38.487 -0.038 0.000 1.546 42 N HN 0.679 nan 8.380 nan 0.000 0.525 43 A N 2.731 125.485 122.820 -0.110 0.000 2.167 43 A HA 0.088 4.408 4.320 0.001 0.000 0.214 43 A C 0.168 177.749 177.584 -0.005 0.000 1.151 43 A CA 0.652 52.647 52.037 -0.069 0.000 0.735 43 A CB -0.072 18.877 19.000 -0.085 0.000 0.802 43 A HN 0.610 nan 8.150 nan 0.000 0.467 44 N N 0.171 118.858 118.700 -0.021 0.000 2.804 44 N HA 0.322 5.063 4.740 0.001 0.000 0.251 44 N C 0.038 175.488 175.510 -0.100 0.000 1.250 44 N CA -0.044 52.995 53.050 -0.018 0.000 0.820 44 N CB 1.809 40.273 38.487 -0.039 0.000 1.156 44 N HN 0.030 nan 8.380 nan 0.000 0.512 45 V N -0.830 119.031 119.914 -0.088 0.000 3.048 45 V HA 0.305 4.426 4.120 0.001 0.000 0.241 45 V C 0.192 175.930 176.094 -0.593 0.000 1.129 45 V CA 0.603 62.651 62.300 -0.421 0.000 1.128 45 V CB 0.498 32.026 31.823 -0.491 0.000 0.849 45 V HN 0.531 nan 8.190 nan 0.000 0.475 46 W N 0.160 121.508 121.300 0.081 0.000 2.936 46 W HA 0.590 5.250 4.660 0.001 0.000 0.338 46 W C -0.285 176.251 176.519 0.028 0.000 1.121 46 W CA -0.905 56.482 57.345 0.071 0.000 1.209 46 W CB 1.961 31.491 29.460 0.118 0.000 1.420 46 W HN -0.065 nan 8.180 nan 0.000 0.516 47 R N 3.311 123.922 120.500 0.185 0.000 2.393 47 R HA 0.644 4.985 4.340 0.001 0.000 0.310 47 R C -0.508 175.792 176.300 -0.001 0.000 0.968 47 R CA -0.270 55.886 56.100 0.092 0.000 0.867 47 R CB 1.070 31.391 30.300 0.035 0.000 1.124 47 R HN 0.595 nan 8.270 nan 0.000 0.450 48 I N 0.270 120.829 120.570 -0.019 0.000 2.785 48 I HA 0.717 4.887 4.170 0.001 0.000 0.302 48 I C -0.799 175.241 176.117 -0.127 0.000 1.069 48 I CA -0.752 60.441 61.300 -0.178 0.000 1.045 48 I CB 2.478 40.355 38.000 -0.204 0.000 1.236 48 I HN 0.796 nan 8.210 nan 0.000 0.429 49 S N 1.352 116.963 115.700 -0.147 0.000 2.683 49 S HA 0.661 5.132 4.470 0.001 0.000 0.269 49 S C 0.284 174.821 174.600 -0.105 0.000 1.165 49 S CA -0.339 57.781 58.200 -0.134 0.000 0.840 49 S CB 0.573 63.731 63.200 -0.070 0.000 1.169 49 S HN 2.187 nan 8.310 nan 0.000 0.490 50 G N 0.065 108.798 108.800 -0.111 0.000 2.393 50 G HA2 0.269 4.230 3.960 0.001 0.000 0.299 50 G HA3 0.269 4.230 3.960 0.001 0.000 0.299 50 G C 1.485 176.327 174.900 -0.097 0.000 0.990 50 G CA 1.025 46.075 45.100 -0.082 0.000 1.118 50 G HN 2.563 nan 8.290 nan 0.000 0.513 51 G N -1.552 107.145 108.800 -0.172 0.000 2.155 51 G HA2 -0.193 3.768 3.960 0.001 0.000 0.257 51 G HA3 -0.193 3.768 3.960 0.001 0.000 0.257 51 G C 0.462 175.221 174.900 -0.235 0.000 0.983 51 G CA 0.498 45.478 45.100 -0.200 0.000 0.676 51 G HN 1.629 nan 8.290 nan 0.000 0.528 52 F N 0.906 120.649 119.950 -0.345 0.000 2.572 52 F HA 0.454 4.982 4.527 0.001 0.000 0.370 52 F C 0.972 176.458 175.800 -0.523 0.000 1.103 52 F CA 0.177 57.954 58.000 -0.372 0.000 1.286 52 F CB 0.517 39.330 39.000 -0.312 0.000 1.105 52 F HN 0.188 nan 8.300 nan 0.000 0.583 53 c N 6.178 124.208 118.600 -0.949 0.000 2.369 53 c HA 0.767 5.337 4.570 0.001 0.000 0.322 53 c C -0.363 173.188 174.090 -0.899 0.000 1.258 53 c CA -1.068 54.638 56.329 -1.038 0.000 1.487 53 c CB 0.790 42.358 42.510 -1.571 0.000 2.165 53 c HN 0.687 nan 8.230 nan 0.000 0.483 54 V N 2.979 122.702 119.914 -0.318 0.000 3.012 54 V HA 0.950 5.071 4.120 0.001 0.000 0.307 54 V C -0.024 176.253 176.094 0.305 0.000 1.166 54 V CA 0.402 62.761 62.300 0.099 0.000 0.974 54 V CB 2.257 34.216 31.823 0.227 0.000 1.040 54 V HN 1.080 nan 8.190 nan 0.000 0.428 55 G N 4.130 113.050 108.800 0.199 0.000 3.211 55 G HA2 0.809 4.770 3.960 0.001 0.000 0.262 55 G HA3 0.809 4.770 3.960 0.001 0.000 0.262 55 G C -1.738 173.265 174.900 0.171 0.000 1.352 55 G CA -0.831 44.291 45.100 0.037 0.000 1.004 55 G HN 0.801 nan 8.290 nan 0.000 0.559 56 L N 0.093 121.450 121.223 0.224 0.000 2.422 56 L HA 0.491 4.832 4.340 0.001 0.000 0.264 56 L C -1.470 175.518 176.870 0.196 0.000 0.984 56 L CA -1.006 53.978 54.840 0.239 0.000 0.819 56 L CB 2.655 44.945 42.059 0.386 0.000 1.330 56 L HN 0.327 nan 8.230 nan 0.000 0.410 57 D N 0.995 121.509 120.400 0.190 0.000 2.342 57 D HA 0.681 5.322 4.640 0.001 0.000 0.243 57 D C -0.336 176.246 176.300 0.470 0.000 1.019 57 D CA -0.150 54.011 54.000 0.269 0.000 0.864 57 D CB 2.672 43.570 40.800 0.162 0.000 1.315 57 D HN 0.667 nan 8.370 nan 0.000 0.468 58 G N 0.136 109.214 108.800 0.462 0.000 2.563 58 G HA2 0.617 4.578 3.960 0.001 0.000 0.302 58 G HA3 0.617 4.578 3.960 0.001 0.000 0.302 58 G C -1.197 173.770 174.900 0.112 0.000 1.301 58 G CA -0.651 44.654 45.100 0.342 0.000 0.965 58 G HN 0.312 nan 8.290 nan 0.000 0.480 59 K N 0.788 121.060 120.400 -0.213 0.000 2.553 59 K HA 0.545 4.865 4.320 0.001 0.000 0.250 59 K C -1.566 174.806 176.600 -0.380 0.000 0.953 59 K CA -0.571 55.406 56.287 -0.516 0.000 0.800 59 K CB 2.533 34.207 32.500 -1.378 0.000 1.243 59 K HN 0.336 nan 8.250 nan 0.000 0.435 60 V N 3.785 123.493 119.914 -0.345 0.000 2.435 60 V HA 0.223 4.344 4.120 0.001 0.000 0.290 60 V C -0.142 175.767 176.094 -0.307 0.000 1.030 60 V CA -0.456 61.594 62.300 -0.416 0.000 0.881 60 V CB 1.656 32.975 31.823 -0.840 0.000 0.983 60 V HN 0.871 nan 8.190 nan 0.000 0.445 61 D N 2.856 123.108 120.400 -0.246 0.000 2.379 61 D HA 0.186 4.827 4.640 0.001 0.000 0.208 61 D C 0.630 176.880 176.300 -0.084 0.000 1.065 61 D CA 0.180 54.092 54.000 -0.147 0.000 0.848 61 D CB 0.507 41.232 40.800 -0.124 0.000 0.949 61 D HN 0.352 nan 8.370 nan 0.000 0.509 62 L N 1.956 123.112 121.223 -0.111 0.000 2.485 62 L HA 0.132 4.473 4.340 0.001 0.000 0.275 62 L C -2.072 174.885 176.870 0.145 0.000 1.207 62 L CA -1.354 53.486 54.840 0.001 0.000 0.855 62 L CB -0.049 41.998 42.059 -0.020 0.000 1.114 62 L HN -0.319 nan 8.230 nan 0.000 0.485 63 P HA 0.025 nan 4.420 nan 0.000 0.268 63 P C -0.720 176.626 177.300 0.076 0.000 1.204 63 P CA -0.232 62.910 63.100 0.068 0.000 0.768 63 P CB 0.643 32.356 31.700 0.020 0.000 0.842 64 V N 4.882 124.795 119.914 -0.002 0.000 2.470 64 V HA 0.023 4.144 4.120 0.001 0.000 0.276 64 V C 1.488 177.507 176.094 -0.124 0.000 1.040 64 V CA 0.359 62.558 62.300 -0.169 0.000 1.008 64 V CB 0.892 32.589 31.823 -0.210 0.000 0.990 64 V HN 0.495 nan 8.190 nan 0.000 0.477 65 V N 2.062 121.891 119.914 -0.141 0.000 3.528 65 V HA 0.814 4.935 4.120 0.001 0.000 0.294 65 V C 0.612 176.641 176.094 -0.108 0.000 1.404 65 V CA 0.726 62.968 62.300 -0.097 0.000 1.065 65 V CB -0.060 31.722 31.823 -0.068 0.000 0.904 65 V HN 1.008 nan 8.190 nan 0.000 0.435 66 G N 0.090 108.798 108.800 -0.152 0.000 2.321 66 G HA2 0.525 4.485 3.960 0.001 0.000 0.296 66 G HA3 0.525 4.485 3.960 0.001 0.000 0.296 66 G C -1.120 173.675 174.900 -0.175 0.000 1.287 66 G CA 0.095 45.115 45.100 -0.134 0.000 0.846 66 G HN 1.171 nan 8.290 nan 0.000 0.508 67 S N -1.464 114.154 115.700 -0.136 0.000 2.588 67 S HA 0.855 5.326 4.470 0.001 0.000 0.275 67 S C -1.788 172.749 174.600 -0.105 0.000 1.130 67 S CA -0.735 57.379 58.200 -0.144 0.000 0.855 67 S CB 2.225 65.352 63.200 -0.121 0.000 1.116 67 S HN 1.941 nan 8.310 nan 0.000 0.472 68 L N 1.871 123.031 121.223 -0.105 0.000 2.614 68 L HA 0.510 4.851 4.340 0.001 0.000 0.264 68 L C -1.007 175.830 176.870 -0.054 0.000 0.940 68 L CA 0.346 55.146 54.840 -0.067 0.000 0.903 68 L CB 1.339 43.361 42.059 -0.061 0.000 1.306 68 L HN 0.938 nan 8.230 nan 0.000 0.410 69 D N 3.867 124.252 120.400 -0.026 0.000 2.945 69 D HA -0.177 4.463 4.640 0.001 0.000 0.225 69 D C 0.955 177.243 176.300 -0.019 0.000 1.158 69 D CA 1.595 55.592 54.000 -0.006 0.000 0.805 69 D CB -1.151 39.664 40.800 0.026 0.000 1.098 69 D HN 1.438 nan 8.370 nan 0.000 0.426 70 G N 0.540 109.316 108.800 -0.041 0.000 2.176 70 G HA2 -0.324 3.637 3.960 0.001 0.000 0.252 70 G HA3 -0.324 3.637 3.960 0.001 0.000 0.252 70 G C -0.038 174.816 174.900 -0.077 0.000 1.024 70 G CA 0.886 45.957 45.100 -0.048 0.000 0.755 70 G HN 0.674 nan 8.290 nan 0.000 0.507 71 Q N -0.184 119.548 119.800 -0.115 0.000 2.372 71 Q HA 0.645 4.986 4.340 0.001 0.000 0.273 71 Q C -0.135 175.722 176.000 -0.238 0.000 1.078 71 Q CA -0.568 55.126 55.803 -0.182 0.000 0.806 71 Q CB 1.472 30.077 28.738 -0.222 0.000 1.332 71 Q HN 0.199 nan 8.270 nan 0.000 0.435 72 S N 2.772 118.277 115.700 -0.326 0.000 2.565 72 S HA 0.371 4.841 4.470 0.001 0.000 0.276 72 S C -0.058 174.197 174.600 -0.574 0.000 1.326 72 S CA -0.267 57.611 58.200 -0.537 0.000 1.045 72 S CB 0.307 62.937 63.200 -0.950 0.000 0.918 72 S HN 0.472 nan 8.310 nan 0.000 0.505 73 I N 3.333 123.614 120.570 -0.481 0.000 2.307 73 I HA 0.266 4.437 4.170 0.001 0.000 0.289 73 I C -1.011 174.885 176.117 -0.368 0.000 1.021 73 I CA -0.437 60.682 61.300 -0.302 0.000 1.224 73 I CB 0.506 38.399 38.000 -0.178 0.000 1.376 73 I HN 0.577 nan 8.210 nan 0.000 0.470 74 Y N 4.002 124.246 120.300 -0.094 0.000 2.308 74 Y HA 0.477 5.028 4.550 0.001 0.000 0.329 74 Y C 1.090 176.951 175.900 -0.064 0.000 1.111 74 Y CA -0.560 57.492 58.100 -0.079 0.000 1.179 74 Y CB 1.426 39.836 38.460 -0.083 0.000 1.201 74 Y HN 0.557 nan 8.280 nan 0.000 0.483 75 G N 2.926 111.774 108.800 0.078 0.000 2.390 75 G HA2 0.383 4.344 3.960 0.001 0.000 0.270 75 G HA3 0.383 4.344 3.960 0.001 0.000 0.270 75 G C 0.210 175.121 174.900 0.018 0.000 1.211 75 G CA -0.375 44.738 45.100 0.022 0.000 0.842 75 G HN 0.807 nan 8.290 nan 0.000 0.519 76 L N 1.141 122.358 121.223 -0.010 0.000 2.433 76 L HA 0.274 4.615 4.340 0.001 0.000 0.200 76 L C 1.657 178.496 176.870 -0.052 0.000 1.059 76 L CA 0.868 55.686 54.840 -0.037 0.000 0.835 76 L CB 0.105 42.128 42.059 -0.061 0.000 1.076 76 L HN 0.714 nan 8.230 nan 0.000 0.481 77 T N -5.122 109.399 114.554 -0.056 0.000 2.716 77 T HA 0.145 4.496 4.350 0.001 0.000 0.286 77 T C 0.509 175.175 174.700 -0.056 0.000 1.052 77 T CA -0.599 61.470 62.100 -0.052 0.000 1.024 77 T CB 2.042 70.878 68.868 -0.054 0.000 1.349 77 T HN 0.094 nan 8.240 nan 0.000 0.525 78 E N 0.347 120.519 120.200 -0.048 0.000 2.204 78 E HA -0.160 4.190 4.350 0.001 0.000 0.195 78 E C 1.312 177.860 176.600 -0.086 0.000 0.990 78 E CA 1.482 57.853 56.400 -0.049 0.000 0.821 78 E CB 0.105 29.790 29.700 -0.026 0.000 0.750 78 E HN 0.683 nan 8.360 nan 0.000 0.477 79 E N -0.277 119.837 120.200 -0.143 0.000 2.526 79 E HA 0.101 4.451 4.350 0.001 0.000 0.208 79 E C 0.067 176.467 176.600 -0.333 0.000 0.997 79 E CA -0.030 56.202 56.400 -0.281 0.000 0.961 79 E CB 0.947 30.361 29.700 -0.476 0.000 1.030 79 E HN -0.012 nan 8.360 nan 0.000 0.483 80 V N 0.756 120.549 119.914 -0.201 0.000 2.638 80 V HA 0.722 4.843 4.120 0.001 0.000 0.306 80 V C 0.287 176.344 176.094 -0.061 0.000 1.052 80 V CA -0.406 61.814 62.300 -0.134 0.000 0.885 80 V CB 1.758 33.542 31.823 -0.064 0.000 0.999 80 V HN 0.269 nan 8.190 nan 0.000 0.424 81 G N 2.686 111.462 108.800 -0.041 0.000 3.016 81 G HA2 0.822 4.782 3.960 0.001 0.000 0.270 81 G HA3 0.822 4.782 3.960 0.001 0.000 0.270 81 G C -1.864 173.056 174.900 0.032 0.000 1.352 81 G CA -0.683 44.412 45.100 -0.009 0.000 1.060 81 G HN 0.531 nan 8.290 nan 0.000 0.538 82 L N -0.831 120.425 121.223 0.056 0.000 2.472 82 L HA 0.559 4.900 4.340 0.001 0.000 0.260 82 L C -1.032 175.886 176.870 0.080 0.000 0.963 82 L CA -0.488 54.403 54.840 0.084 0.000 0.829 82 L CB 2.159 44.289 42.059 0.119 0.000 1.348 82 L HN 0.419 nan 8.230 nan 0.000 0.408 83 L N 5.135 126.384 121.223 0.044 0.000 2.295 83 L HA 0.595 4.935 4.340 0.001 0.000 0.285 83 L C -0.696 176.098 176.870 -0.127 0.000 1.035 83 L CA -0.479 54.303 54.840 -0.097 0.000 0.806 83 L CB 1.501 43.522 42.059 -0.064 0.000 1.214 83 L HN 0.511 nan 8.230 nan 0.000 0.426 84 I N 1.802 122.171 120.570 -0.335 0.000 2.569 84 I HA 0.426 4.597 4.170 0.001 0.000 0.296 84 I C -1.004 174.807 176.117 -0.510 0.000 1.028 84 I CA -0.575 60.572 61.300 -0.255 0.000 1.082 84 I CB 2.479 40.361 38.000 -0.195 0.000 1.264 84 I HN 0.460 nan 8.210 nan 0.000 0.429 85 W N 6.225 127.354 121.300 -0.284 0.000 2.839 85 W HA 0.601 5.262 4.660 0.001 0.000 0.334 85 W C -0.910 175.511 176.519 -0.163 0.000 1.064 85 W CA -0.598 56.592 57.345 -0.257 0.000 1.236 85 W CB 2.139 31.294 29.460 -0.509 0.000 1.405 85 W HN 0.221 nan 8.180 nan 0.000 0.478 86 M N 2.264 121.929 119.600 0.109 0.000 2.457 86 M HA 0.761 5.242 4.480 0.001 0.000 0.300 86 M C 0.299 176.677 176.300 0.129 0.000 1.141 86 M CA -0.266 55.072 55.300 0.064 0.000 0.901 86 M CB 2.848 35.450 32.600 0.003 0.000 1.687 86 M HN 0.553 nan 8.290 nan 0.000 0.449 87 G N 0.719 109.586 108.800 0.111 0.000 2.392 87 G HA2 0.182 4.142 3.960 0.001 0.000 0.260 87 G HA3 0.182 4.142 3.960 0.001 0.000 0.260 87 G C -2.007 172.899 174.900 0.010 0.000 1.226 87 G CA -0.677 44.492 45.100 0.114 0.000 0.913 87 G HN 0.570 nan 8.290 nan 0.000 0.483 88 D N -0.510 119.783 120.400 -0.179 0.000 2.352 88 D HA 0.394 5.035 4.640 0.001 0.000 0.238 88 D C 2.056 178.188 176.300 -0.279 0.000 1.286 88 D CA 0.796 54.535 54.000 -0.434 0.000 0.923 88 D CB 0.675 40.903 40.800 -0.953 0.000 1.146 88 D HN 0.299 nan 8.370 nan 0.000 0.471 89 T N 0.519 114.902 114.554 -0.285 0.000 2.594 89 T HA -0.216 4.135 4.350 0.001 0.000 0.266 89 T C 0.612 175.086 174.700 -0.376 0.000 1.070 89 T CA 1.162 63.099 62.100 -0.272 0.000 1.166 89 T CB -0.463 68.263 68.868 -0.237 0.000 0.862 89 T HN 0.403 nan 8.240 nan 0.000 0.436 90 N N 0.828 119.326 118.700 -0.336 0.000 2.475 90 N HA 0.107 4.848 4.740 0.001 0.000 0.267 90 N C 0.681 175.969 175.510 -0.370 0.000 1.169 90 N CA 0.166 53.006 53.050 -0.351 0.000 0.947 90 N CB 0.393 38.739 38.487 -0.235 0.000 1.061 90 N HN 0.419 nan 8.380 nan 0.000 0.466 91 Y N 0.936 120.968 120.300 -0.446 0.000 2.181 91 Y HA -0.313 4.238 4.550 0.001 0.000 0.284 91 Y C 2.559 177.972 175.900 -0.812 0.000 1.179 91 Y CA 1.483 59.138 58.100 -0.742 0.000 1.179 91 Y CB -0.079 37.551 38.460 -1.385 0.000 0.973 91 Y HN 0.596 nan 8.280 nan 0.000 0.519 92 S N 0.116 115.506 115.700 -0.517 0.000 2.469 92 S HA -0.139 4.332 4.470 0.001 0.000 0.238 92 S C 1.619 176.183 174.600 -0.059 0.000 0.998 92 S CA 0.733 58.815 58.200 -0.196 0.000 0.957 92 S CB -0.173 63.004 63.200 -0.037 0.000 0.764 92 S HN 0.334 nan 8.310 nan 0.000 0.514 93 R N 1.592 122.041 120.500 -0.085 0.000 2.317 93 R HA 0.247 4.587 4.340 0.001 0.000 0.208 93 R C 1.133 177.474 176.300 0.069 0.000 0.914 93 R CA 0.414 56.504 56.100 -0.016 0.000 1.060 93 R CB -0.877 29.362 30.300 -0.102 0.000 1.015 93 R HN 0.493 nan 8.270 nan 0.000 0.498 94 G N 1.046 109.917 108.800 0.118 0.000 2.380 94 G HA2 0.067 4.028 3.960 0.001 0.000 0.242 94 G HA3 0.067 4.028 3.960 0.001 0.000 0.242 94 G C -0.405 174.721 174.900 0.376 0.000 1.298 94 G CA 0.090 45.352 45.100 0.270 0.000 0.878 94 G HN -0.032 nan 8.290 nan 0.000 0.542 95 T N 1.545 116.285 114.554 0.310 0.000 2.767 95 T HA 0.529 4.879 4.350 0.001 0.000 0.288 95 T C 0.723 175.510 174.700 0.145 0.000 0.963 95 T CA 0.040 62.290 62.100 0.249 0.000 1.019 95 T CB 1.430 70.397 68.868 0.165 0.000 0.923 95 T HN 0.867 nan 8.240 nan 0.000 0.468 96 A N 5.361 128.206 122.820 0.041 0.000 2.520 96 A HA 0.417 4.738 4.320 0.001 0.000 0.245 96 A C 0.456 177.883 177.584 -0.262 0.000 1.072 96 A CA -0.201 51.571 52.037 -0.442 0.000 0.761 96 A CB -0.119 18.704 19.000 -0.294 0.000 1.004 96 A HN 0.669 nan 8.150 nan 0.000 0.499 97 M N 1.964 121.374 119.600 -0.318 0.000 2.277 97 M HA 0.450 4.931 4.480 0.001 0.000 0.350 97 M C -0.005 176.292 176.300 -0.004 0.000 1.180 97 M CA 0.152 55.396 55.300 -0.093 0.000 1.103 97 M CB 0.929 33.489 32.600 -0.066 0.000 1.577 97 M HN 0.605 nan 8.290 nan 0.000 0.459 98 S N 0.574 116.294 115.700 0.034 0.000 2.540 98 S HA 0.844 5.314 4.470 0.001 0.000 0.275 98 S C 0.012 174.640 174.600 0.047 0.000 1.123 98 S CA -0.071 58.121 58.200 -0.014 0.000 0.907 98 S CB 2.093 65.251 63.200 -0.069 0.000 1.081 98 S HN 1.165 nan 8.310 nan 0.000 0.476 99 G N 2.781 111.587 108.800 0.009 0.000 2.750 99 G HA2 -0.223 3.737 3.960 0.001 0.000 0.228 99 G HA3 -0.223 3.737 3.960 0.001 0.000 0.228 99 G C -0.325 174.644 174.900 0.115 0.000 1.367 99 G CA 0.062 45.183 45.100 0.034 0.000 0.871 99 G HN 0.769 nan 8.290 nan 0.000 0.560 100 N N -0.212 118.507 118.700 0.032 0.000 2.200 100 N HA 0.394 5.135 4.740 0.001 0.000 0.224 100 N C 0.175 175.615 175.510 -0.117 0.000 1.179 100 N CA 0.256 53.288 53.050 -0.030 0.000 0.877 100 N CB 0.918 39.392 38.487 -0.022 0.000 1.072 100 N HN 0.476 nan 8.380 nan 0.000 0.519 101 S N -0.276 115.379 115.700 -0.075 0.000 2.713 101 S HA 0.329 4.800 4.470 0.001 0.000 0.283 101 S C -0.518 174.036 174.600 -0.077 0.000 1.161 101 S CA -0.723 57.436 58.200 -0.069 0.000 0.999 101 S CB 0.913 64.129 63.200 0.027 0.000 1.039 101 S HN 0.197 nan 8.310 nan 0.000 0.548 102 W N 2.074 123.389 121.300 0.023 0.000 2.303 102 W HA 0.250 4.910 4.660 0.001 0.000 0.318 102 W C 0.564 177.097 176.519 0.024 0.000 1.362 102 W CA 0.043 57.404 57.345 0.027 0.000 1.234 102 W CB 0.391 29.866 29.460 0.026 0.000 1.248 102 W HN 0.395 nan 8.180 nan 0.000 0.546 103 E N 2.464 122.836 120.200 0.286 0.000 2.288 103 E HA 0.091 4.442 4.350 0.001 0.000 0.268 103 E C -0.775 175.932 176.600 0.179 0.000 0.885 103 E CA -1.298 55.207 56.400 0.174 0.000 0.767 103 E CB 1.477 31.239 29.700 0.103 0.000 1.220 103 E HN 0.239 nan 8.360 nan 0.000 0.427 104 N N 1.728 120.498 118.700 0.117 0.000 2.438 104 N HA 0.001 4.741 4.740 0.001 0.000 0.267 104 N C 0.480 176.062 175.510 0.121 0.000 1.222 104 N CA 0.138 53.245 53.050 0.094 0.000 0.930 104 N CB 0.598 39.104 38.487 0.032 0.000 1.083 104 N HN 0.342 nan 8.380 nan 0.000 0.476 105 V N 1.608 121.625 119.914 0.171 0.000 3.528 105 V HA 0.470 4.590 4.120 0.001 0.000 0.294 105 V C -0.200 176.072 176.094 0.296 0.000 1.404 105 V CA -0.177 62.243 62.300 0.201 0.000 1.065 105 V CB -0.704 31.236 31.823 0.195 0.000 0.904 105 V HN 0.391 nan 8.190 nan 0.000 0.435 106 F N 1.451 121.453 119.950 0.087 0.000 2.991 106 F HA 0.549 5.076 4.527 0.001 0.000 0.355 106 F C 1.035 176.871 175.800 0.060 0.000 1.262 106 F CA -0.701 57.351 58.000 0.086 0.000 1.127 106 F CB 1.425 40.496 39.000 0.119 0.000 1.447 106 F HN 0.061 nan 8.300 nan 0.000 0.584 107 S N 3.321 118.869 115.700 -0.253 0.000 2.392 107 S HA 0.297 4.768 4.470 0.001 0.000 0.232 107 S C 1.086 175.271 174.600 -0.692 0.000 1.041 107 S CA 0.939 58.904 58.200 -0.392 0.000 1.026 107 S CB -1.023 62.040 63.200 -0.228 0.000 0.845 107 S HN 2.209 nan 8.310 nan 0.000 0.465 108 G N -0.005 108.008 108.800 -1.311 0.000 2.555 108 G HA2 0.219 4.180 3.960 0.001 0.000 0.686 108 G HA3 0.219 4.180 3.960 0.001 0.000 0.686 108 G C -0.858 174.008 174.900 -0.057 0.000 1.275 108 G CA -0.484 44.133 45.100 -0.804 0.000 0.871 108 G HN 1.196 nan 8.290 nan 0.000 0.603 109 W N -1.225 120.117 121.300 0.070 0.000 3.075 109 W HA 0.692 5.353 4.660 0.001 0.000 0.334 109 W C -0.927 175.653 176.519 0.102 0.000 1.243 109 W CA -1.743 55.705 57.345 0.172 0.000 1.170 109 W CB 0.718 30.328 29.460 0.250 0.000 1.452 109 W HN 1.043 nan 8.180 nan 0.000 0.572 110 c N 2.052 120.613 118.600 -0.065 0.000 2.345 110 c HA 0.342 4.913 4.570 0.001 0.000 0.323 110 c C 1.607 175.395 174.090 -0.503 0.000 1.276 110 c CA -0.439 55.644 56.329 -0.411 0.000 1.543 110 c CB 1.031 43.390 42.510 -0.251 0.000 2.211 110 c HN 0.623 nan 8.230 nan 0.000 0.493 111 V N 4.197 123.609 119.914 -0.837 0.000 2.871 111 V HA 0.243 4.364 4.120 0.001 0.000 0.256 111 V C 1.465 177.108 176.094 -0.752 0.000 1.082 111 V CA 2.351 64.125 62.300 -0.876 0.000 1.105 111 V CB -0.851 30.431 31.823 -0.902 0.000 0.713 111 V HN 1.437 nan 8.190 nan 0.000 0.473 112 G N 0.861 109.382 108.800 -0.464 0.000 2.598 112 G HA2 -0.371 3.590 3.960 0.001 0.000 0.244 112 G HA3 -0.371 3.590 3.960 0.001 0.000 0.244 112 G C -0.025 174.652 174.900 -0.373 0.000 1.302 112 G CA 0.284 45.192 45.100 -0.320 0.000 0.903 112 G HN 0.784 nan 8.290 nan 0.000 0.575 113 N N 1.096 119.705 118.700 -0.153 0.000 2.968 113 N HA 0.539 5.280 4.740 0.001 0.000 0.271 113 N C -0.448 175.124 175.510 0.103 0.000 1.174 113 N CA 0.560 53.585 53.050 -0.042 0.000 1.096 113 N CB -0.804 37.709 38.487 0.043 0.000 1.403 113 N HN 1.100 nan 8.380 nan 0.000 0.522 114 Y N -1.930 118.377 120.300 0.011 0.000 2.932 114 Y HA 0.368 4.918 4.550 0.001 0.000 0.384 114 Y C -1.806 174.111 175.900 0.028 0.000 1.193 114 Y CA -1.486 56.630 58.100 0.027 0.000 1.161 114 Y CB 0.225 38.712 38.460 0.046 0.000 1.500 114 Y HN -0.145 nan 8.280 nan 0.000 0.463 115 V N 1.738 121.820 119.914 0.281 0.000 2.483 115 V HA 0.829 4.949 4.120 0.001 0.000 0.295 115 V C -0.050 176.222 176.094 0.296 0.000 1.035 115 V CA 0.269 62.673 62.300 0.174 0.000 0.896 115 V CB 0.905 32.797 31.823 0.115 0.000 0.986 115 V HN 0.978 nan 8.190 nan 0.000 0.447 116 S N 2.149 117.990 115.700 0.235 0.000 2.800 116 S HA 0.798 5.269 4.470 0.001 0.000 0.293 116 S C -0.584 174.186 174.600 0.284 0.000 1.209 116 S CA 0.163 58.562 58.200 0.330 0.000 0.884 116 S CB 2.107 65.668 63.200 0.601 0.000 1.244 116 S HN 1.082 nan 8.310 nan 0.000 0.540 117 T N 0.271 115.040 114.554 0.359 0.000 2.901 117 T HA 0.741 5.091 4.350 0.001 0.000 0.293 117 T C -1.316 173.667 174.700 0.472 0.000 1.084 117 T CA -0.653 61.642 62.100 0.325 0.000 1.008 117 T CB 1.681 70.662 68.868 0.189 0.000 1.170 117 T HN 0.518 nan 8.240 nan 0.000 0.509 118 Q N 0.078 120.163 119.800 0.475 0.000 2.331 118 Q HA 0.708 5.048 4.340 0.001 0.000 0.267 118 Q C -0.238 176.041 176.000 0.463 0.000 1.006 118 Q CA -0.315 55.825 55.803 0.562 0.000 0.818 118 Q CB 1.437 30.579 28.738 0.673 0.000 1.276 118 Q HN 1.144 nan 8.270 nan 0.000 0.450 119 G N 2.868 111.839 108.800 0.286 0.000 3.075 119 G HA2 0.847 4.808 3.960 0.001 0.000 0.253 119 G HA3 0.847 4.808 3.960 0.001 0.000 0.253 119 G C -1.163 173.869 174.900 0.220 0.000 1.353 119 G CA -0.433 44.786 45.100 0.198 0.000 1.051 119 G HN 0.895 nan 8.290 nan 0.000 0.553 120 L N -2.779 118.529 121.223 0.143 0.000 2.892 120 L HA 0.888 5.228 4.340 0.001 0.000 0.269 120 L C -1.030 175.862 176.870 0.037 0.000 1.058 120 L CA -0.890 54.040 54.840 0.150 0.000 0.923 120 L CB 1.600 43.881 42.059 0.370 0.000 1.518 120 L HN 1.025 nan 8.230 nan 0.000 0.402 121 S N -0.061 115.643 115.700 0.007 0.000 2.550 121 S HA 0.890 5.360 4.470 0.001 0.000 0.270 121 S C -1.393 173.228 174.600 0.034 0.000 1.145 121 S CA -0.579 57.587 58.200 -0.056 0.000 0.852 121 S CB 2.090 65.097 63.200 -0.322 0.000 1.119 121 S HN 0.779 nan 8.310 nan 0.000 0.465 122 V N 4.053 124.052 119.914 0.141 0.000 2.711 122 V HA 0.646 4.767 4.120 0.001 0.000 0.304 122 V C -1.067 175.228 176.094 0.335 0.000 1.097 122 V CA -0.486 61.856 62.300 0.070 0.000 0.906 122 V CB 1.701 33.312 31.823 -0.354 0.000 1.015 122 V HN 1.187 nan 8.190 nan 0.000 0.427 123 H N 3.381 122.582 119.070 0.220 0.000 2.895 123 H HA 0.907 5.463 4.556 0.001 0.000 0.373 123 H C -1.404 174.076 175.328 0.254 0.000 1.174 123 H CA -0.901 55.241 56.048 0.157 0.000 1.144 123 H CB 2.140 31.877 29.762 -0.041 0.000 1.793 123 H HN 0.621 nan 8.280 nan 0.000 0.551 124 V N 0.346 120.387 119.914 0.212 0.000 3.078 124 V HA 0.730 4.851 4.120 0.001 0.000 0.311 124 V C -0.650 175.540 176.094 0.159 0.000 1.138 124 V CA -1.171 61.248 62.300 0.198 0.000 1.007 124 V CB 2.461 34.361 31.823 0.128 0.000 1.045 124 V HN 0.854 nan 8.190 nan 0.000 0.432 125 R N 2.228 122.842 120.500 0.190 0.000 2.561 125 R HA 0.591 4.932 4.340 0.001 0.000 0.297 125 R C -2.919 173.374 176.300 -0.012 0.000 0.969 125 R CA -1.867 54.272 56.100 0.065 0.000 0.879 125 R CB 2.661 33.062 30.300 0.168 0.000 1.178 125 R HN 0.550 nan 8.270 nan 0.000 0.445 126 P HA 0.094 nan 4.420 nan 0.000 0.271 126 P C -0.947 176.259 177.300 -0.156 0.000 1.218 126 P CA -0.277 62.705 63.100 -0.196 0.000 0.780 126 P CB 0.816 32.196 31.700 -0.534 0.000 0.901 127 V N 4.108 123.956 119.914 -0.110 0.000 2.577 127 V HA 0.290 4.410 4.120 0.001 0.000 0.303 127 V C -0.074 175.972 176.094 -0.080 0.000 1.042 127 V CA -0.685 61.568 62.300 -0.079 0.000 0.872 127 V CB 1.922 33.714 31.823 -0.051 0.000 0.998 127 V HN 0.383 nan 8.190 nan 0.000 0.423 128 I N 5.534 126.093 120.570 -0.019 0.000 2.371 128 I HA 0.281 4.451 4.170 0.001 0.000 0.290 128 I C 0.788 176.870 176.117 -0.059 0.000 1.028 128 I CA 0.356 61.633 61.300 -0.037 0.000 1.345 128 I CB 1.338 39.397 38.000 0.098 0.000 1.407 128 I HN 0.609 nan 8.210 nan 0.000 0.501 129 L N 4.544 125.700 121.223 -0.111 0.000 2.500 129 L HA 0.241 4.581 4.340 0.001 0.000 0.219 129 L C 0.989 177.823 176.870 -0.060 0.000 1.057 129 L CA 0.164 54.957 54.840 -0.079 0.000 0.854 129 L CB 0.011 42.018 42.059 -0.087 0.000 1.078 129 L HN 0.477 nan 8.230 nan 0.000 0.480 130 K N 1.184 121.533 120.400 -0.085 0.000 2.123 130 K HA 0.305 4.626 4.320 0.001 0.000 0.259 130 K C -0.139 176.488 176.600 0.045 0.000 0.960 130 K CA -0.685 55.586 56.287 -0.027 0.000 0.872 130 K CB 1.555 34.031 32.500 -0.040 0.000 1.079 130 K HN -0.128 nan 8.250 nan 0.000 0.440 131 R N 2.789 123.324 120.500 0.058 0.000 2.370 131 R HA 0.034 4.374 4.340 0.001 0.000 0.309 131 R C -0.782 175.584 176.300 0.110 0.000 1.059 131 R CA 0.310 56.462 56.100 0.087 0.000 0.981 131 R CB 0.125 30.461 30.300 0.059 0.000 0.972 131 R HN 0.709 nan 8.270 nan 0.000 0.437 132 N N 1.375 120.161 118.700 0.142 0.000 3.348 132 N HA 0.071 4.812 4.740 0.001 0.000 0.233 132 N C -1.430 174.148 175.510 0.114 0.000 1.440 132 N CA -0.298 52.835 53.050 0.137 0.000 0.887 132 N CB 1.194 39.804 38.487 0.205 0.000 1.410 132 N HN 0.529 nan 8.380 nan 0.000 0.502 133 S N -0.176 115.564 115.700 0.067 0.000 2.632 133 S HA 0.530 5.000 4.470 0.001 0.000 0.267 133 S C -0.192 174.414 174.600 0.011 0.000 1.193 133 S CA -0.567 57.645 58.200 0.020 0.000 1.003 133 S CB -0.041 63.160 63.200 0.002 0.000 1.073 133 S HN 0.573 nan 8.310 nan 0.000 0.553 134 S N 0.735 116.414 115.700 -0.035 0.000 2.558 134 S HA 0.495 4.966 4.470 0.001 0.000 0.293 134 S C 0.176 174.732 174.600 -0.072 0.000 1.292 134 S CA 0.217 58.385 58.200 -0.052 0.000 1.063 134 S CB -0.375 62.789 63.200 -0.060 0.000 0.831 134 S HN 1.223 nan 8.310 nan 0.000 0.499 135 A N 2.276 125.011 122.820 -0.141 0.000 2.566 135 A HA 0.630 4.951 4.320 0.001 0.000 0.290 135 A C -1.328 175.989 177.584 -0.445 0.000 1.071 135 A CA -0.825 51.038 52.037 -0.290 0.000 0.658 135 A CB 1.167 19.945 19.000 -0.370 0.000 1.285 135 A HN 0.674 nan 8.150 nan 0.000 0.427 136 Q N 0.300 119.845 119.800 -0.425 0.000 2.293 136 Q HA 0.681 5.022 4.340 0.001 0.000 0.261 136 Q C -1.998 173.774 176.000 -0.380 0.000 0.960 136 Q CA -0.359 55.267 55.803 -0.295 0.000 0.882 136 Q CB 1.015 29.695 28.738 -0.097 0.000 1.275 136 Q HN 0.650 nan 8.270 nan 0.000 0.445 137 Y N 1.121 121.493 120.300 0.120 0.000 2.376 137 Y HA 0.415 4.965 4.550 0.001 0.000 0.340 137 Y C -0.057 175.910 175.900 0.113 0.000 0.965 137 Y CA -0.884 57.277 58.100 0.102 0.000 1.078 137 Y CB 2.414 40.937 38.460 0.105 0.000 1.193 137 Y HN 0.543 nan 8.280 nan 0.000 0.452 138 S N 2.652 118.484 115.700 0.220 0.000 2.454 138 S HA 0.769 5.239 4.470 0.001 0.000 0.306 138 S C -1.337 173.266 174.600 0.005 0.000 1.100 138 S CA -0.495 57.774 58.200 0.114 0.000 1.087 138 S CB 0.834 64.080 63.200 0.076 0.000 1.019 138 S HN 0.426 nan 8.310 nan 0.000 0.480 139 V N 5.493 125.316 119.914 -0.152 0.000 2.495 139 V HA 0.455 4.576 4.120 0.001 0.000 0.298 139 V C -0.095 175.843 176.094 -0.260 0.000 1.031 139 V CA -0.758 61.352 62.300 -0.316 0.000 0.871 139 V CB 1.731 33.094 31.823 -0.766 0.000 0.988 139 V HN 0.951 nan 8.190 nan 0.000 0.432 140 Q N 2.044 121.745 119.800 -0.166 0.000 2.199 140 Q HA 0.421 4.761 4.340 0.001 0.000 0.232 140 Q C -0.182 175.753 176.000 -0.108 0.000 0.969 140 Q CA -0.888 54.854 55.803 -0.102 0.000 0.925 140 Q CB 1.385 30.088 28.738 -0.059 0.000 1.198 140 Q HN 0.592 nan 8.270 nan 0.000 0.494 141 K N 0.965 121.330 120.400 -0.057 0.000 2.472 141 K HA 0.029 4.350 4.320 0.001 0.000 0.280 141 K C -1.134 175.442 176.600 -0.041 0.000 1.028 141 K CA 0.679 56.944 56.287 -0.036 0.000 1.045 141 K CB 0.231 32.725 32.500 -0.009 0.000 0.902 141 K HN 0.494 nan 8.250 nan 0.000 0.478 142 T N 2.693 117.225 114.554 -0.038 0.000 2.916 142 T HA 0.166 4.517 4.350 0.001 0.000 0.298 142 T C -0.965 173.724 174.700 -0.018 0.000 1.031 142 T CA -0.806 61.273 62.100 -0.035 0.000 0.993 142 T CB 1.694 70.530 68.868 -0.054 0.000 1.045 142 T HN 0.504 nan 8.240 nan 0.000 0.454 143 S N 2.197 117.884 115.700 -0.021 0.000 2.537 143 S HA 0.195 4.666 4.470 0.001 0.000 0.286 143 S C 1.222 175.805 174.600 -0.028 0.000 1.299 143 S CA -0.441 57.748 58.200 -0.018 0.000 1.067 143 S CB 0.133 63.316 63.200 -0.028 0.000 0.864 143 S HN 0.536 nan 8.310 nan 0.000 0.494 144 I N 1.729 122.295 120.570 -0.007 0.000 2.681 144 I HA 0.319 4.490 4.170 0.001 0.000 0.247 144 I C 1.442 177.505 176.117 -0.089 0.000 1.091 144 I CA 0.549 61.821 61.300 -0.048 0.000 1.442 144 I CB -0.107 37.896 38.000 0.006 0.000 1.219 144 I HN 0.776 nan 8.210 nan 0.000 0.451 145 G N -0.552 108.249 108.800 0.002 0.000 2.452 145 G HA2 0.357 4.318 3.960 0.001 0.000 0.224 145 G HA3 0.357 4.318 3.960 0.001 0.000 0.224 145 G C -1.447 173.525 174.900 0.120 0.000 1.208 145 G CA -0.237 44.842 45.100 -0.036 0.000 0.946 145 G HN 0.123 nan 8.290 nan 0.000 0.481 146 S N -1.200 114.563 115.700 0.105 0.000 2.638 146 S HA 0.810 5.280 4.470 0.001 0.000 0.274 146 S C -1.127 173.757 174.600 0.473 0.000 1.157 146 S CA -0.579 57.815 58.200 0.323 0.000 0.826 146 S CB 1.900 65.257 63.200 0.262 0.000 1.139 146 S HN 0.691 nan 8.310 nan 0.000 0.474 147 I N 1.756 122.733 120.570 0.678 0.000 2.619 147 I HA 0.552 4.723 4.170 0.001 0.000 0.292 147 I C -0.543 175.947 176.117 0.622 0.000 1.100 147 I CA -0.621 61.087 61.300 0.681 0.000 1.043 147 I CB 1.981 40.374 38.000 0.656 0.000 1.239 147 I HN 0.507 nan 8.210 nan 0.000 0.420 148 R N 7.098 127.864 120.500 0.444 0.000 2.686 148 R HA 0.645 4.985 4.340 0.001 0.000 0.283 148 R C -1.239 175.049 176.300 -0.020 0.000 0.978 148 R CA -0.796 55.400 56.100 0.160 0.000 0.897 148 R CB 2.193 32.340 30.300 -0.256 0.000 1.192 148 R HN 0.728 nan 8.270 nan 0.000 0.457 149 M N 2.251 121.669 119.600 -0.302 0.000 2.242 149 M HA 0.407 4.887 4.480 0.001 0.000 0.344 149 M C -0.436 175.703 176.300 -0.269 0.000 1.140 149 M CA -0.053 54.930 55.300 -0.529 0.000 1.160 149 M CB 0.734 32.580 32.600 -1.257 0.000 1.491 149 M HN 0.648 nan 8.290 nan 0.000 0.459 150 R N 1.080 121.493 120.500 -0.146 0.000 2.507 150 R HA 0.690 5.031 4.340 0.001 0.000 0.298 150 R C -3.323 172.969 176.300 -0.013 0.000 1.087 150 R CA -1.552 54.490 56.100 -0.095 0.000 0.917 150 R CB 0.766 31.009 30.300 -0.095 0.000 1.173 150 R HN 0.362 nan 8.270 nan 0.000 0.472 151 P HA 0.133 nan 4.420 nan 0.000 0.272 151 P C -1.407 175.856 177.300 -0.062 0.000 1.240 151 P CA -0.172 62.835 63.100 -0.154 0.000 0.791 151 P CB 0.237 31.800 31.700 -0.228 0.000 0.978 152 Y N -2.355 117.740 120.300 -0.342 0.000 2.764 152 Y HA 0.509 5.060 4.550 0.001 0.000 0.331 152 Y C -0.229 175.505 175.900 -0.277 0.000 1.280 152 Y CA -1.358 56.589 58.100 -0.255 0.000 1.065 152 Y CB 0.077 38.419 38.460 -0.198 0.000 1.319 152 Y HN 0.196 nan 8.280 nan 0.000 0.453 153 N N 0.304 118.987 118.700 -0.030 0.000 2.725 153 N HA -0.132 4.609 4.740 0.001 0.000 0.249 153 N C 0.826 176.210 175.510 -0.210 0.000 1.103 153 N CA 2.135 55.103 53.050 -0.135 0.000 0.707 153 N CB -1.334 36.995 38.487 -0.263 0.000 1.043 153 N HN 1.866 nan 8.380 nan 0.000 0.553 154 G N -2.875 105.818 108.800 -0.178 0.000 2.179 154 G HA2 -0.325 3.635 3.960 0.001 0.000 0.260 154 G HA3 -0.325 3.635 3.960 0.001 0.000 0.260 154 G C 0.335 175.088 174.900 -0.244 0.000 0.977 154 G CA 0.508 45.503 45.100 -0.173 0.000 0.641 154 G HN 0.584 nan 8.290 nan 0.000 0.533 155 S N -0.377 115.075 115.700 -0.413 0.000 2.584 155 S HA 0.558 5.028 4.470 0.001 0.000 0.270 155 S C 0.446 174.833 174.600 -0.354 0.000 1.346 155 S CA 0.777 58.617 58.200 -0.600 0.000 1.018 155 S CB 1.549 63.925 63.200 -1.374 0.000 0.899 155 S HN 1.093 nan 8.310 nan 0.000 0.542 156 S N -0.018 115.592 115.700 -0.150 0.000 2.538 156 S HA 0.594 5.065 4.470 0.001 0.000 0.288 156 S C 0.490 175.210 174.600 0.199 0.000 1.108 156 S CA -0.340 57.870 58.200 0.016 0.000 0.971 156 S CB 1.325 64.531 63.200 0.011 0.000 1.041 156 S HN 0.759 nan 8.310 nan 0.000 0.483 157 A N 3.637 126.528 122.820 0.118 0.000 2.119 157 A HA 0.470 4.790 4.320 0.001 0.000 0.216 157 A C 1.684 179.305 177.584 0.062 0.000 1.152 157 A CA 1.273 53.374 52.037 0.105 0.000 0.708 157 A CB -1.580 17.436 19.000 0.026 0.000 0.805 157 A HN 2.058 nan 8.150 nan 0.000 0.460 158 G N -0.175 108.653 108.800 0.046 0.000 2.622 158 G HA2 -0.383 3.577 3.960 0.001 0.000 0.307 158 G HA3 -0.383 3.577 3.960 0.001 0.000 0.307 158 G C 1.060 175.971 174.900 0.018 0.000 1.226 158 G CA 1.674 46.792 45.100 0.029 0.000 0.997 158 G HN 1.519 nan 8.290 nan 0.000 0.551 159 S N -0.382 115.330 115.700 0.021 0.000 2.557 159 S HA 0.544 5.015 4.470 0.001 0.000 0.223 159 S C 0.701 175.317 174.600 0.027 0.000 0.969 159 S CA 0.595 58.805 58.200 0.017 0.000 0.927 159 S CB 0.539 63.748 63.200 0.015 0.000 0.806 159 S HN 1.067 nan 8.310 nan 0.000 0.489 160 V N 2.649 122.588 119.914 0.042 0.000 2.843 160 V HA 0.130 4.250 4.120 0.001 0.000 0.305 160 V C 0.687 176.822 176.094 0.070 0.000 1.065 160 V CA -0.442 61.906 62.300 0.079 0.000 1.116 160 V CB 0.746 32.631 31.823 0.104 0.000 0.968 160 V HN 0.587 nan 8.190 nan 0.000 0.487 161 Q N 2.185 122.021 119.800 0.060 0.000 2.271 161 Q HA 0.036 4.376 4.340 0.001 0.000 0.273 161 Q C 1.079 177.136 176.000 0.096 0.000 1.051 161 Q CA 0.506 56.261 55.803 -0.080 0.000 0.901 161 Q CB 0.947 29.408 28.738 -0.462 0.000 1.174 161 Q HN 1.025 nan 8.270 nan 0.000 0.385 162 T N -0.397 114.194 114.554 0.061 0.000 3.040 162 T HA 0.123 4.474 4.350 0.001 0.000 0.252 162 T C 0.417 175.265 174.700 0.246 0.000 1.064 162 T CA 0.358 62.530 62.100 0.120 0.000 1.110 162 T CB 0.374 69.216 68.868 -0.044 0.000 0.921 162 T HN 0.478 nan 8.240 nan 0.000 0.480 163 T N 2.664 117.291 114.554 0.121 0.000 2.856 163 T HA 0.701 5.052 4.350 0.001 0.000 0.283 163 T C -0.513 174.221 174.700 0.058 0.000 1.008 163 T CA -0.648 61.560 62.100 0.179 0.000 0.997 163 T CB 2.027 70.996 68.868 0.167 0.000 0.992 163 T HN 0.436 nan 8.240 nan 0.000 0.454 164 V N 0.295 120.290 119.914 0.135 0.000 3.001 164 V HA 0.771 4.892 4.120 0.001 0.000 0.314 164 V C -0.950 175.029 176.094 -0.192 0.000 1.099 164 V CA -1.103 61.149 62.300 -0.080 0.000 0.989 164 V CB 2.223 33.982 31.823 -0.106 0.000 1.040 164 V HN 0.782 nan 8.190 nan 0.000 0.434 165 N N 0.868 119.306 118.700 -0.437 0.000 2.402 165 N HA 0.742 5.482 4.740 0.001 0.000 0.294 165 N C -1.543 173.417 175.510 -0.917 0.000 1.203 165 N CA -0.206 52.582 53.050 -0.437 0.000 0.838 165 N CB 2.125 40.497 38.487 -0.191 0.000 1.306 165 N HN 0.709 nan 8.380 nan 0.000 0.510 166 F N -0.383 119.538 119.950 -0.047 0.000 2.556 166 F HA 0.414 4.941 4.527 0.001 0.000 0.314 166 F C 0.378 176.149 175.800 -0.048 0.000 1.106 166 F CA -0.773 57.189 58.000 -0.063 0.000 0.911 166 F CB 2.063 41.048 39.000 -0.026 0.000 1.190 166 F HN 0.215 nan 8.300 nan 0.000 0.448 167 S N 2.969 118.732 115.700 0.105 0.000 2.521 167 S HA 0.661 5.132 4.470 0.001 0.000 0.295 167 S C -1.449 173.211 174.600 0.099 0.000 1.098 167 S CA -0.594 57.645 58.200 0.064 0.000 0.999 167 S CB 1.188 64.396 63.200 0.014 0.000 1.034 167 S HN 0.642 nan 8.310 nan 0.000 0.483 168 L N 5.132 126.403 121.223 0.080 0.000 2.319 168 L HA 0.496 4.837 4.340 0.001 0.000 0.280 168 L C 0.101 177.025 176.870 0.090 0.000 1.099 168 L CA 0.036 54.941 54.840 0.107 0.000 0.828 168 L CB 0.353 42.459 42.059 0.079 0.000 1.150 168 L HN 0.660 nan 8.230 nan 0.000 0.442 169 N N 5.568 124.357 118.700 0.148 0.000 2.482 169 N HA 0.273 5.013 4.740 0.001 0.000 0.260 169 N C -2.455 173.127 175.510 0.121 0.000 1.236 169 N CA -1.464 51.666 53.050 0.133 0.000 0.938 169 N CB 0.617 39.208 38.487 0.173 0.000 1.128 169 N HN 0.427 nan 8.380 nan 0.000 0.448 170 P HA 0.148 nan 4.420 nan 0.000 0.269 170 P C -0.871 176.525 177.300 0.160 0.000 1.209 170 P CA 0.233 63.330 63.100 -0.004 0.000 0.776 170 P CB 0.290 31.996 31.700 0.009 0.000 0.876 171 F N -1.554 118.476 119.950 0.133 0.000 2.685 171 F HA 0.772 5.299 4.527 0.001 0.000 0.315 171 F C -1.134 174.767 175.800 0.168 0.000 1.126 171 F CA -1.037 57.080 58.000 0.195 0.000 0.950 171 F CB 0.589 39.806 39.000 0.362 0.000 1.360 171 F HN 0.031 nan 8.300 nan 0.000 0.469 172 T N 2.606 117.509 114.554 0.582 0.000 2.876 172 T HA 0.683 5.034 4.350 0.001 0.000 0.289 172 T C -1.523 173.447 174.700 0.450 0.000 1.014 172 T CA -0.431 61.915 62.100 0.410 0.000 0.986 172 T CB 1.684 70.681 68.868 0.214 0.000 1.021 172 T HN 0.510 nan 8.240 nan 0.000 0.458 173 L N 3.751 125.219 121.223 0.408 0.000 2.313 173 L HA 0.462 4.803 4.340 0.001 0.000 0.283 173 L C -0.015 177.039 176.870 0.306 0.000 1.013 173 L CA -0.583 54.490 54.840 0.388 0.000 0.816 173 L CB 1.347 43.598 42.059 0.320 0.000 1.236 173 L HN 0.551 nan 8.230 nan 0.000 0.419 174 N N 2.369 121.251 118.700 0.304 0.000 2.699 174 N HA 0.113 4.854 4.740 0.001 0.000 0.232 174 N C -1.004 174.648 175.510 0.236 0.000 1.027 174 N CA -0.420 52.734 53.050 0.174 0.000 0.920 174 N CB 1.140 39.695 38.487 0.113 0.000 1.148 174 N HN 0.512 nan 8.380 nan 0.000 0.509 175 D N 0.854 121.393 120.400 0.232 0.000 2.280 175 D HA 0.170 4.811 4.640 0.001 0.000 0.243 175 D C -0.533 175.818 176.300 0.084 0.000 1.129 175 D CA 0.176 54.361 54.000 0.308 0.000 0.848 175 D CB 0.862 41.970 40.800 0.513 0.000 1.107 175 D HN 0.099 nan 8.370 nan 0.000 0.471 176 T N 3.272 117.825 114.554 -0.001 0.000 2.767 176 T HA 0.396 4.746 4.350 0.001 0.000 0.284 176 T C -0.378 174.153 174.700 -0.281 0.000 0.973 176 T CA -0.585 61.451 62.100 -0.107 0.000 0.996 176 T CB 1.103 69.917 68.868 -0.090 0.000 0.927 176 T HN 0.088 nan 8.240 nan 0.000 0.456 177 V N 4.720 124.477 119.914 -0.262 0.000 2.398 177 V HA 0.615 4.736 4.120 0.001 0.000 0.286 177 V C 0.701 176.662 176.094 -0.221 0.000 1.026 177 V CA -0.754 61.326 62.300 -0.366 0.000 0.868 177 V CB 1.546 33.234 31.823 -0.225 0.000 0.982 177 V HN 1.101 nan 8.190 nan 0.000 0.443 178 T N 0.000 114.418 114.554 -0.226 0.000 3.816 178 T HA 0.000 4.351 4.350 0.001 0.000 0.228 178 T CA 0.000 62.021 62.100 -0.132 0.000 1.349 178 T CB 0.000 68.796 68.868 -0.121 0.000 0.612 178 T HN 0.000 nan 8.240 nan 0.000 0.658