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 1ohj_1_A DATA FIRST_RESID 1 DATA SEQUENCE VGSLNCIVAV SQNMGIGKNG DLPWPPLRNE FRYFQRMTTT SSVEGKQNLV DATA SEQUENCE IMGKKTWFSI PEKNRPLKGR INLVLSRELK EPPQGAHFLS RSLDDALKLT DATA SEQUENCE EQPELANKVD MVWIVGGSSV YKEAMNHPGH LKLFVTRIMQ DFESDTFFPE DATA SEQUENCE IDLEKYKLLP EYPGVLSDVQ EEKGIKYKFE VYEKND 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.105 176.094 0.019 0.000 1.182 1 V CA 0.000 62.306 62.300 0.010 0.000 1.235 1 V CB 0.000 31.831 31.823 0.014 0.000 1.184 2 G N 0.697 109.513 108.800 0.027 0.000 2.475 2 G HA2 -0.092 3.871 3.960 0.005 0.000 0.223 2 G HA3 -0.092 3.871 3.960 0.005 0.000 0.223 2 G C -0.008 174.919 174.900 0.046 0.000 1.201 2 G CA 0.499 45.620 45.100 0.035 0.000 0.962 2 G HN 1.825 nan 8.290 nan 0.000 0.586 3 S N -0.333 115.392 115.700 0.040 0.000 2.528 3 S HA 0.538 5.011 4.470 0.005 0.000 0.277 3 S C -0.200 174.364 174.600 -0.060 0.000 1.297 3 S CA 0.192 58.410 58.200 0.031 0.000 1.052 3 S CB 0.654 63.865 63.200 0.019 0.000 0.917 3 S HN 1.478 nan 8.310 nan 0.000 0.492 4 L N 7.120 128.290 121.223 -0.087 0.000 2.345 4 L HA 0.552 4.895 4.340 0.005 0.000 0.274 4 L C -0.925 175.809 176.870 -0.227 0.000 0.999 4 L CA -0.147 54.607 54.840 -0.143 0.000 0.849 4 L CB 0.942 42.979 42.059 -0.036 0.000 1.220 4 L HN 0.680 nan 8.230 nan 0.000 0.422 5 N N 4.059 122.528 118.700 -0.386 0.000 2.272 5 N HA 0.558 5.301 4.740 0.005 0.000 0.305 5 N C -1.480 173.917 175.510 -0.189 0.000 1.103 5 N CA -0.700 52.087 53.050 -0.439 0.000 0.791 5 N CB 2.052 39.779 38.487 -1.266 0.000 1.356 5 N HN 0.401 nan 8.380 nan 0.000 0.486 6 C N 1.644 120.988 119.300 0.074 0.000 2.379 6 C HA 0.569 5.031 4.460 0.005 0.000 0.323 6 C C 0.287 175.497 174.990 0.367 0.000 1.262 6 C CA -0.761 58.426 59.018 0.281 0.000 1.581 6 C CB 0.022 27.932 27.740 0.284 0.000 2.221 6 C HN 0.686 nan 8.230 nan 0.000 0.497 7 I N 3.853 124.693 120.570 0.450 0.000 2.418 7 I HA 0.741 4.913 4.170 0.005 0.000 0.287 7 I C -1.077 175.199 176.117 0.264 0.000 1.008 7 I CA -0.145 61.394 61.300 0.397 0.000 1.104 7 I CB 1.044 39.298 38.000 0.423 0.000 1.264 7 I HN 0.494 nan 8.210 nan 0.000 0.438 8 V N 6.890 126.819 119.914 0.024 0.000 3.001 8 V HA 0.915 5.038 4.120 0.005 0.000 0.314 8 V C -0.725 175.320 176.094 -0.081 0.000 1.099 8 V CA -0.346 61.864 62.300 -0.151 0.000 0.989 8 V CB 2.121 33.486 31.823 -0.763 0.000 1.040 8 V HN 0.834 nan 8.190 nan 0.000 0.434 9 A N 4.154 126.954 122.820 -0.033 0.000 2.375 9 A HA 0.768 5.091 4.320 0.005 0.000 0.291 9 A C -1.297 176.337 177.584 0.083 0.000 1.160 9 A CA -0.400 51.626 52.037 -0.018 0.000 0.747 9 A CB 1.441 20.447 19.000 0.010 0.000 1.170 9 A HN 1.168 nan 8.150 nan 0.000 0.458 10 V N 3.320 123.211 119.914 -0.039 0.000 2.604 10 V HA 0.691 4.814 4.120 0.005 0.000 0.305 10 V C 0.517 176.655 176.094 0.074 0.000 1.043 10 V CA 0.011 62.364 62.300 0.089 0.000 0.888 10 V CB 2.222 34.042 31.823 -0.005 0.000 0.995 10 V HN 1.282 nan 8.190 nan 0.000 0.429 11 S N 4.167 120.040 115.700 0.289 0.000 2.589 11 S HA 0.097 4.570 4.470 0.005 0.000 0.265 11 S C 1.048 175.777 174.600 0.216 0.000 1.342 11 S CA 0.542 58.949 58.200 0.346 0.000 1.005 11 S CB 0.890 64.460 63.200 0.617 0.000 0.909 11 S HN 0.922 nan 8.310 nan 0.000 0.555 12 Q N 1.245 121.146 119.800 0.168 0.000 2.197 12 Q HA -0.236 4.107 4.340 0.005 0.000 0.207 12 Q C 0.892 176.960 176.000 0.115 0.000 0.984 12 Q CA 1.841 57.703 55.803 0.099 0.000 0.869 12 Q CB -0.393 28.377 28.738 0.054 0.000 0.906 12 Q HN 0.906 nan 8.270 nan 0.000 0.426 13 N N -0.432 118.368 118.700 0.166 0.000 2.346 13 N HA -0.017 4.726 4.740 0.005 0.000 0.225 13 N C -0.089 175.580 175.510 0.265 0.000 1.144 13 N CA 0.216 53.374 53.050 0.178 0.000 0.837 13 N CB 0.357 38.961 38.487 0.195 0.000 1.069 13 N HN 0.208 nan 8.380 nan 0.000 0.487 14 M N -1.942 117.817 119.600 0.266 0.000 2.872 14 M HA -0.127 4.356 4.480 0.005 0.000 0.183 14 M C 0.443 177.067 176.300 0.540 0.000 0.631 14 M CA 0.750 56.256 55.300 0.343 0.000 0.672 14 M CB -2.397 30.345 32.600 0.236 0.000 2.432 14 M HN 0.387 nan 8.290 nan 0.000 0.376 15 G N 1.221 110.315 108.800 0.490 0.000 2.355 15 G HA2 0.529 4.492 3.960 0.005 0.000 0.276 15 G HA3 0.529 4.492 3.960 0.005 0.000 0.276 15 G C 1.031 176.023 174.900 0.153 0.000 1.198 15 G CA -0.110 45.111 45.100 0.203 0.000 0.876 15 G HN 0.679 nan 8.290 nan 0.000 0.478 16 I N 0.628 121.211 120.570 0.022 0.000 3.939 16 I HA 0.522 4.694 4.170 0.005 0.000 0.313 16 I C 0.795 176.795 176.117 -0.195 0.000 1.274 16 I CA -0.037 61.280 61.300 0.028 0.000 1.301 16 I CB 0.754 38.845 38.000 0.153 0.000 1.105 16 I HN 0.491 nan 8.210 nan 0.000 0.427 17 G N 1.057 109.704 108.800 -0.255 0.000 2.684 17 G HA2 0.582 4.545 3.960 0.005 0.000 0.290 17 G HA3 0.582 4.545 3.960 0.005 0.000 0.290 17 G C -1.859 172.873 174.900 -0.280 0.000 1.425 17 G CA -0.651 44.275 45.100 -0.291 0.000 0.822 17 G HN 0.086 nan 8.290 nan 0.000 0.482 18 K N 0.491 120.747 120.400 -0.240 0.000 2.635 18 K HA 0.291 4.614 4.320 0.005 0.000 0.266 18 K C -0.551 175.967 176.600 -0.136 0.000 1.033 18 K CA -0.584 55.598 56.287 -0.175 0.000 0.919 18 K CB 0.562 32.969 32.500 -0.156 0.000 1.289 18 K HN 0.516 nan 8.250 nan 0.000 0.463 19 N N 2.157 120.799 118.700 -0.098 0.000 2.815 19 N HA -0.153 4.590 4.740 0.005 0.000 0.248 19 N C 0.269 175.737 175.510 -0.070 0.000 1.110 19 N CA 1.589 54.596 53.050 -0.071 0.000 0.699 19 N CB -1.381 37.068 38.487 -0.064 0.000 1.040 19 N HN 1.057 nan 8.380 nan 0.000 0.555 20 G N -1.382 107.375 108.800 -0.072 0.000 2.198 20 G HA2 -0.279 3.684 3.960 0.005 0.000 0.260 20 G HA3 -0.279 3.684 3.960 0.005 0.000 0.260 20 G C -0.371 174.479 174.900 -0.082 0.000 1.025 20 G CA 0.649 45.716 45.100 -0.055 0.000 0.769 20 G HN 0.673 nan 8.290 nan 0.000 0.507 21 D N -1.780 118.543 120.400 -0.128 0.000 2.677 21 D HA 0.544 5.187 4.640 0.005 0.000 0.298 21 D C -0.493 175.632 176.300 -0.291 0.000 1.250 21 D CA -0.713 53.180 54.000 -0.178 0.000 0.888 21 D CB 1.210 41.920 40.800 -0.150 0.000 1.397 21 D HN 0.042 nan 8.370 nan 0.000 0.461 22 L N 2.432 123.422 121.223 -0.388 0.000 2.349 22 L HA 0.343 4.686 4.340 0.005 0.000 0.275 22 L C -1.187 175.235 176.870 -0.748 0.000 1.115 22 L CA -1.167 53.233 54.840 -0.733 0.000 0.820 22 L CB 0.960 42.603 42.059 -0.693 0.000 1.135 22 L HN 0.271 nan 8.230 nan 0.000 0.445 23 P HA -0.040 nan 4.420 nan 0.000 0.227 23 P C -0.716 176.243 177.300 -0.568 0.000 1.161 23 P CA 0.544 63.292 63.100 -0.587 0.000 0.788 23 P CB 0.030 31.510 31.700 -0.365 0.000 0.822 24 W N 0.087 120.982 121.300 -0.675 0.000 2.655 24 W HA 0.731 5.393 4.660 0.004 0.000 0.358 24 W C -2.834 173.522 176.519 -0.271 0.000 1.100 24 W CA -3.280 53.611 57.345 -0.757 0.000 1.195 24 W CB -1.379 27.301 29.460 -1.301 0.000 1.403 24 W HN -0.327 nan 8.180 nan 0.000 0.589 25 P HA 0.117 nan 4.420 nan 0.000 0.269 25 P C -2.151 175.304 177.300 0.258 0.000 1.209 25 P CA -0.873 62.322 63.100 0.158 0.000 0.776 25 P CB -0.003 31.791 31.700 0.156 0.000 0.876 26 P HA -0.023 nan 4.420 nan 0.000 0.261 26 P C -0.934 176.558 177.300 0.320 0.000 1.183 26 P CA 0.658 63.972 63.100 0.358 0.000 0.761 26 P CB 0.293 32.139 31.700 0.243 0.000 0.785 27 L N 4.923 126.352 121.223 0.343 0.000 2.301 27 L HA 0.354 4.697 4.340 0.005 0.000 0.278 27 L C 1.924 178.994 176.870 0.334 0.000 1.022 27 L CA -0.542 54.417 54.840 0.198 0.000 0.854 27 L CB 0.904 42.925 42.059 -0.064 0.000 1.226 27 L HN 0.220 nan 8.230 nan 0.000 0.429 28 R N 0.894 121.574 120.500 0.300 0.000 2.091 28 R HA -0.140 4.203 4.340 0.005 0.000 0.238 28 R C 1.233 177.703 176.300 0.284 0.000 1.136 28 R CA 1.390 57.658 56.100 0.279 0.000 0.959 28 R CB -0.171 30.211 30.300 0.137 0.000 0.856 28 R HN 0.620 nan 8.270 nan 0.000 0.437 29 N N 0.547 119.401 118.700 0.255 0.000 2.453 29 N HA -0.129 4.614 4.740 0.005 0.000 0.183 29 N C 1.520 177.233 175.510 0.339 0.000 1.041 29 N CA 0.742 53.963 53.050 0.286 0.000 0.900 29 N CB -0.018 38.656 38.487 0.312 0.000 0.961 29 N HN 0.291 nan 8.380 nan 0.000 0.443 30 E N 0.202 120.551 120.200 0.249 0.000 2.042 30 E HA 0.027 4.380 4.350 0.005 0.000 0.189 30 E C 1.396 178.160 176.600 0.274 0.000 0.974 30 E CA 0.477 56.994 56.400 0.195 0.000 0.806 30 E CB -0.116 29.492 29.700 -0.155 0.000 0.769 30 E HN 0.232 nan 8.360 nan 0.000 0.451 31 F N 1.039 121.080 119.950 0.152 0.000 2.269 31 F HA -0.064 4.467 4.527 0.006 0.000 0.301 31 F C 2.425 178.326 175.800 0.168 0.000 1.082 31 F CA 0.953 59.039 58.000 0.143 0.000 1.360 31 F CB 0.029 39.070 39.000 0.067 0.000 1.041 31 F HN -0.096 nan 8.300 nan 0.000 0.512 32 R N -1.847 118.850 120.500 0.329 0.000 2.297 32 R HA -0.051 4.292 4.340 0.005 0.000 0.197 32 R C 1.440 177.834 176.300 0.157 0.000 0.943 32 R CA 0.411 56.634 56.100 0.205 0.000 1.038 32 R CB -0.204 30.200 30.300 0.174 0.000 0.957 32 R HN 0.372 nan 8.270 nan 0.000 0.484 33 Y N -0.106 120.218 120.300 0.040 0.000 2.396 33 Y HA -0.027 4.525 4.550 0.004 0.000 0.292 33 Y C 1.861 177.677 175.900 -0.140 0.000 1.128 33 Y CA 0.261 58.291 58.100 -0.116 0.000 1.194 33 Y CB -0.283 38.020 38.460 -0.262 0.000 1.124 33 Y HN -0.059 nan 8.280 nan 0.000 0.543 34 F N 1.635 121.474 119.950 -0.185 0.000 2.095 34 F HA -0.229 4.300 4.527 0.004 0.000 0.298 34 F C 2.467 178.035 175.800 -0.386 0.000 1.104 34 F CA 2.440 60.255 58.000 -0.308 0.000 1.232 34 F CB -0.762 38.167 39.000 -0.119 0.000 0.987 34 F HN 0.234 nan 8.300 nan 0.000 0.475 35 Q N 0.415 120.053 119.800 -0.270 0.000 2.061 35 Q HA -0.280 4.063 4.340 0.005 0.000 0.204 35 Q C 2.558 178.314 176.000 -0.407 0.000 0.984 35 Q CA 2.136 57.750 55.803 -0.315 0.000 0.846 35 Q CB -0.331 28.399 28.738 -0.013 0.000 0.902 35 Q HN 0.560 nan 8.270 nan 0.000 0.421 36 R N -0.712 119.578 120.500 -0.349 0.000 2.057 36 R HA -0.100 4.243 4.340 0.005 0.000 0.229 36 R C 2.299 178.313 176.300 -0.475 0.000 1.136 36 R CA 1.552 57.465 56.100 -0.312 0.000 0.952 36 R CB -0.083 30.095 30.300 -0.203 0.000 0.848 36 R HN 0.295 nan 8.270 nan 0.000 0.430 37 M N 0.819 119.985 119.600 -0.724 0.000 2.108 37 M HA -0.131 4.352 4.480 0.005 0.000 0.261 37 M C 2.383 177.947 176.300 -1.227 0.000 1.066 37 M CA 2.352 57.106 55.300 -0.911 0.000 1.107 37 M CB -1.454 30.421 32.600 -1.209 0.000 1.356 37 M HN 0.353 nan 8.290 nan 0.000 0.406 38 T N -2.735 110.978 114.554 -1.401 0.000 2.867 38 T HA -0.058 4.294 4.350 0.005 0.000 0.268 38 T C 1.708 175.964 174.700 -0.740 0.000 1.057 38 T CA 1.788 63.021 62.100 -1.446 0.000 1.136 38 T CB -0.753 67.305 68.868 -1.350 0.000 0.874 38 T HN 0.346 nan 8.240 nan 0.000 0.466 39 T N 1.821 116.062 114.554 -0.520 0.000 2.894 39 T HA 0.054 4.407 4.350 0.005 0.000 0.258 39 T C 0.933 175.528 174.700 -0.175 0.000 1.043 39 T CA 0.804 62.737 62.100 -0.277 0.000 1.141 39 T CB -0.547 68.180 68.868 -0.235 0.000 0.873 39 T HN 0.439 nan 8.240 nan 0.000 0.449 40 T N 3.270 117.711 114.554 -0.188 0.000 2.761 40 T HA 0.284 4.636 4.350 0.005 0.000 0.287 40 T C 0.112 174.815 174.700 0.005 0.000 0.931 40 T CA -0.085 61.968 62.100 -0.078 0.000 1.164 40 T CB 0.538 69.369 68.868 -0.062 0.000 0.876 40 T HN 0.075 nan 8.240 nan 0.000 0.534 41 S N 2.086 117.796 115.700 0.016 0.000 2.585 41 S HA 0.379 4.852 4.470 0.005 0.000 0.277 41 S C 1.418 176.046 174.600 0.046 0.000 1.241 41 S CA -0.872 57.354 58.200 0.044 0.000 1.041 41 S CB 0.739 63.953 63.200 0.023 0.000 0.987 41 S HN 0.776 nan 8.310 nan 0.000 0.512 42 S N 3.283 119.017 115.700 0.058 0.000 2.341 42 S HA -0.003 4.470 4.470 0.005 0.000 0.204 42 S C 1.133 175.752 174.600 0.032 0.000 1.038 42 S CA 0.362 58.591 58.200 0.049 0.000 1.013 42 S CB -0.792 62.441 63.200 0.055 0.000 0.994 42 S HN 0.759 nan 8.310 nan 0.000 0.430 43 V N 4.758 124.689 119.914 0.029 0.000 2.617 43 V HA 0.081 4.204 4.120 0.005 0.000 0.304 43 V C 0.108 176.212 176.094 0.017 0.000 1.040 43 V CA -0.656 61.657 62.300 0.020 0.000 1.149 43 V CB -0.428 31.407 31.823 0.019 0.000 0.914 43 V HN 0.637 nan 8.190 nan 0.000 0.487 44 E N 5.886 126.093 120.200 0.012 0.000 2.465 44 E HA 0.439 4.792 4.350 0.005 0.000 0.260 44 E C 1.080 177.685 176.600 0.007 0.000 0.980 44 E CA 0.187 56.592 56.400 0.008 0.000 0.927 44 E CB 0.307 30.011 29.700 0.006 0.000 0.934 44 E HN 1.382 nan 8.360 nan 0.000 0.459 45 G N 2.835 111.638 108.800 0.005 0.000 2.284 45 G HA2 -0.288 3.674 3.960 0.005 0.000 0.230 45 G HA3 -0.288 3.674 3.960 0.005 0.000 0.230 45 G C 0.159 175.062 174.900 0.004 0.000 1.021 45 G CA 0.138 45.240 45.100 0.003 0.000 0.619 45 G HN 0.497 nan 8.290 nan 0.000 0.510 46 K N 0.753 121.158 120.400 0.009 0.000 2.154 46 K HA 0.544 4.867 4.320 0.005 0.000 0.264 46 K C 0.245 176.851 176.600 0.010 0.000 1.008 46 K CA -0.111 56.183 56.287 0.013 0.000 0.937 46 K CB 1.152 33.665 32.500 0.021 0.000 1.002 46 K HN 0.412 nan 8.250 nan 0.000 0.469 47 Q N 0.737 120.543 119.800 0.011 0.000 2.378 47 Q HA 0.265 4.608 4.340 0.005 0.000 0.276 47 Q C -1.015 175.001 176.000 0.028 0.000 1.083 47 Q CA -0.923 54.883 55.803 0.005 0.000 0.856 47 Q CB 1.565 30.295 28.738 -0.013 0.000 1.383 47 Q HN 0.401 nan 8.270 nan 0.000 0.458 48 N N 1.069 119.784 118.700 0.026 0.000 2.443 48 N HA 0.356 5.099 4.740 0.005 0.000 0.295 48 N C -1.410 174.146 175.510 0.076 0.000 1.076 48 N CA -0.434 52.662 53.050 0.076 0.000 0.919 48 N CB 1.170 39.704 38.487 0.079 0.000 1.176 48 N HN 0.375 nan 8.380 nan 0.000 0.487 49 L N 2.633 123.926 121.223 0.117 0.000 2.272 49 L HA 0.507 4.850 4.340 0.005 0.000 0.289 49 L C -0.698 176.266 176.870 0.156 0.000 1.032 49 L CA -0.816 54.097 54.840 0.121 0.000 0.810 49 L CB 0.956 43.076 42.059 0.102 0.000 1.205 49 L HN 0.348 nan 8.230 nan 0.000 0.422 50 V N 4.115 124.118 119.914 0.148 0.000 2.417 50 V HA 0.649 4.772 4.120 0.005 0.000 0.291 50 V C -0.310 175.872 176.094 0.147 0.000 1.024 50 V CA -0.534 61.863 62.300 0.162 0.000 0.861 50 V CB 1.407 33.306 31.823 0.125 0.000 0.985 50 V HN 0.681 nan 8.190 nan 0.000 0.436 51 I N 7.163 127.811 120.570 0.130 0.000 2.406 51 I HA 0.633 4.805 4.170 0.005 0.000 0.290 51 I C 0.005 176.165 176.117 0.071 0.000 0.999 51 I CA -0.546 60.802 61.300 0.081 0.000 1.124 51 I CB 1.854 39.881 38.000 0.044 0.000 1.289 51 I HN 0.860 nan 8.210 nan 0.000 0.441 52 M N 4.040 123.669 119.600 0.050 0.000 2.575 52 M HA 0.745 5.227 4.480 0.005 0.000 0.284 52 M C -0.311 175.986 176.300 -0.005 0.000 1.253 52 M CA -0.660 54.659 55.300 0.033 0.000 0.861 52 M CB 1.939 34.603 32.600 0.106 0.000 1.733 52 M HN 0.474 nan 8.290 nan 0.000 0.462 53 G N 0.940 109.729 108.800 -0.018 0.000 2.653 53 G HA2 0.228 4.191 3.960 0.005 0.000 0.265 53 G HA3 0.228 4.191 3.960 0.005 0.000 0.265 53 G C 0.134 175.046 174.900 0.020 0.000 1.237 53 G CA -0.454 44.637 45.100 -0.014 0.000 0.946 53 G HN 0.978 nan 8.290 nan 0.000 0.522 54 K N -0.381 120.040 120.400 0.036 0.000 2.001 54 K HA -0.056 4.267 4.320 0.005 0.000 0.208 54 K C 2.512 179.232 176.600 0.200 0.000 1.048 54 K CA 1.261 57.598 56.287 0.084 0.000 0.932 54 K CB -0.161 32.430 32.500 0.151 0.000 0.715 54 K HN 0.446 nan 8.250 nan 0.000 0.437 55 K N -0.221 120.291 120.400 0.187 0.000 2.097 55 K HA -0.101 4.222 4.320 0.005 0.000 0.206 55 K C 2.055 178.739 176.600 0.140 0.000 1.049 55 K CA 1.790 58.196 56.287 0.198 0.000 0.933 55 K CB -0.217 32.350 32.500 0.113 0.000 0.717 55 K HN 0.184 nan 8.250 nan 0.000 0.442 56 T N 1.220 115.826 114.554 0.088 0.000 2.708 56 T HA -0.204 4.149 4.350 0.005 0.000 0.266 56 T C 1.302 176.042 174.700 0.067 0.000 1.037 56 T CA 1.214 63.344 62.100 0.050 0.000 1.146 56 T CB -0.361 68.522 68.868 0.025 0.000 0.865 56 T HN 0.476 nan 8.240 nan 0.000 0.435 57 W N 1.715 122.941 121.300 -0.123 0.000 2.332 57 W HA -0.171 4.492 4.660 0.004 0.000 0.321 57 W C 1.136 177.517 176.519 -0.230 0.000 1.219 57 W CA 0.947 58.154 57.345 -0.230 0.000 1.277 57 W CB -0.691 28.534 29.460 -0.391 0.000 1.161 57 W HN 0.249 nan 8.180 nan 0.000 0.476 58 F N 1.912 121.873 119.950 0.018 0.000 2.722 58 F HA -0.105 4.424 4.527 0.005 0.000 0.298 58 F C 2.543 178.253 175.800 -0.149 0.000 1.175 58 F CA 1.414 59.335 58.000 -0.131 0.000 1.462 58 F CB -0.895 38.119 39.000 0.024 0.000 1.111 58 F HN -0.103 nan 8.300 nan 0.000 0.592 59 S N -0.912 114.777 115.700 -0.018 0.000 2.556 59 S HA 0.177 4.650 4.470 0.005 0.000 0.216 59 S C 0.475 175.020 174.600 -0.091 0.000 0.970 59 S CA -0.268 57.910 58.200 -0.037 0.000 0.912 59 S CB -0.339 62.843 63.200 -0.031 0.000 0.790 59 S HN -0.031 nan 8.310 nan 0.000 0.504 60 I N 3.012 123.478 120.570 -0.173 0.000 2.395 60 I HA 0.426 4.598 4.170 0.005 0.000 0.289 60 I C -2.758 173.240 176.117 -0.198 0.000 1.023 60 I CA -3.543 57.642 61.300 -0.192 0.000 1.350 60 I CB -0.251 37.582 38.000 -0.277 0.000 1.409 60 I HN -0.079 nan 8.210 nan 0.000 0.507 61 P HA 0.065 nan 4.420 nan 0.000 0.261 61 P C 0.483 177.690 177.300 -0.156 0.000 1.203 61 P CA 0.064 63.084 63.100 -0.135 0.000 0.767 61 P CB 0.386 32.010 31.700 -0.126 0.000 0.785 62 E N 2.717 122.835 120.200 -0.137 0.000 2.368 62 E HA -0.307 4.045 4.350 0.005 0.000 0.222 62 E C 1.685 178.210 176.600 -0.125 0.000 1.099 62 E CA 1.479 57.803 56.400 -0.127 0.000 0.885 62 E CB -0.458 29.203 29.700 -0.065 0.000 0.754 62 E HN 0.392 nan 8.360 nan 0.000 0.466 63 K N 0.256 120.590 120.400 -0.110 0.000 2.044 63 K HA -0.093 4.230 4.320 0.005 0.000 0.210 63 K C 1.293 177.835 176.600 -0.098 0.000 1.049 63 K CA 1.177 57.409 56.287 -0.092 0.000 0.927 63 K CB -0.234 32.209 32.500 -0.095 0.000 0.713 63 K HN 0.128 nan 8.250 nan 0.000 0.443 64 N N 0.935 119.558 118.700 -0.127 0.000 2.398 64 N HA -0.009 4.733 4.740 0.005 0.000 0.188 64 N C -0.280 175.135 175.510 -0.158 0.000 1.122 64 N CA 0.266 53.241 53.050 -0.125 0.000 0.866 64 N CB 0.355 38.765 38.487 -0.129 0.000 0.970 64 N HN 0.142 nan 8.380 nan 0.000 0.462 65 R N 0.917 121.288 120.500 -0.215 0.000 2.514 65 R HA 0.419 4.762 4.340 0.005 0.000 0.301 65 R C -2.157 174.093 176.300 -0.084 0.000 0.962 65 R CA -1.426 54.511 56.100 -0.271 0.000 0.882 65 R CB 1.172 31.081 30.300 -0.652 0.000 1.143 65 R HN 0.006 nan 8.270 nan 0.000 0.452 66 P HA 0.096 nan 4.420 nan 0.000 0.274 66 P C -0.497 176.834 177.300 0.052 0.000 1.256 66 P CA -0.512 62.648 63.100 0.099 0.000 0.795 66 P CB 0.626 32.377 31.700 0.084 0.000 1.038 67 L N 0.679 121.964 121.223 0.103 0.000 2.515 67 L HA 0.139 4.482 4.340 0.005 0.000 0.281 67 L C 1.200 178.110 176.870 0.068 0.000 1.131 67 L CA -0.277 54.606 54.840 0.072 0.000 0.905 67 L CB -0.586 41.540 42.059 0.113 0.000 1.246 67 L HN 0.410 nan 8.230 nan 0.000 0.463 68 K N 2.602 123.026 120.400 0.039 0.000 2.586 68 K HA 0.002 4.325 4.320 0.005 0.000 0.280 68 K C 1.142 177.745 176.600 0.005 0.000 0.972 68 K CA 1.097 57.402 56.287 0.030 0.000 1.040 68 K CB 0.234 32.739 32.500 0.008 0.000 0.870 68 K HN 0.814 nan 8.250 nan 0.000 0.497 69 G N 3.010 111.813 108.800 0.006 0.000 2.221 69 G HA2 -0.303 3.660 3.960 0.005 0.000 0.265 69 G HA3 -0.303 3.660 3.960 0.005 0.000 0.265 69 G C -0.590 174.290 174.900 -0.034 0.000 1.041 69 G CA 0.729 45.816 45.100 -0.021 0.000 0.807 69 G HN 0.650 nan 8.290 nan 0.000 0.502 70 R N -1.874 118.623 120.500 -0.005 0.000 2.690 70 R HA 0.574 4.916 4.340 0.005 0.000 0.269 70 R C -1.010 175.306 176.300 0.028 0.000 1.037 70 R CA -1.127 54.973 56.100 -0.001 0.000 0.877 70 R CB 0.836 31.129 30.300 -0.012 0.000 1.255 70 R HN 0.066 nan 8.270 nan 0.000 0.467 71 I N 1.548 122.126 120.570 0.012 0.000 2.325 71 I HA 0.178 4.351 4.170 0.005 0.000 0.291 71 I C -0.022 176.214 176.117 0.198 0.000 1.019 71 I CA 0.118 61.403 61.300 -0.024 0.000 1.302 71 I CB 0.822 38.834 38.000 0.020 0.000 1.401 71 I HN 0.339 nan 8.210 nan 0.000 0.485 72 N N 7.264 126.226 118.700 0.436 0.000 2.420 72 N HA 0.403 5.146 4.740 0.005 0.000 0.249 72 N C -1.039 174.567 175.510 0.161 0.000 1.033 72 N CA -0.449 52.782 53.050 0.302 0.000 0.944 72 N CB 1.217 39.877 38.487 0.288 0.000 1.113 72 N HN 0.430 nan 8.380 nan 0.000 0.502 73 L N 3.613 124.903 121.223 0.112 0.000 2.362 73 L HA 0.576 4.919 4.340 0.005 0.000 0.275 73 L C -1.245 175.592 176.870 -0.055 0.000 0.998 73 L CA -0.720 54.171 54.840 0.086 0.000 0.820 73 L CB 1.550 43.722 42.059 0.188 0.000 1.270 73 L HN 0.124 nan 8.230 nan 0.000 0.415 74 V N 5.545 125.367 119.914 -0.155 0.000 2.588 74 V HA 0.448 4.571 4.120 0.005 0.000 0.304 74 V C -0.242 175.772 176.094 -0.135 0.000 1.042 74 V CA -0.584 61.584 62.300 -0.220 0.000 0.877 74 V CB 1.827 33.322 31.823 -0.546 0.000 0.996 74 V HN 0.598 nan 8.190 nan 0.000 0.425 75 L N 3.117 124.287 121.223 -0.088 0.000 2.325 75 L HA 0.852 5.195 4.340 0.005 0.000 0.279 75 L C 0.194 177.036 176.870 -0.047 0.000 1.054 75 L CA -0.008 54.798 54.840 -0.056 0.000 0.804 75 L CB 1.684 43.718 42.059 -0.041 0.000 1.200 75 L HN 0.685 nan 8.230 nan 0.000 0.436 76 S N 0.455 116.136 115.700 -0.031 0.000 2.542 76 S HA 0.424 4.897 4.470 0.005 0.000 0.276 76 S C 0.117 174.714 174.600 -0.005 0.000 1.148 76 S CA -0.658 57.536 58.200 -0.009 0.000 0.886 76 S CB 1.694 64.891 63.200 -0.004 0.000 1.109 76 S HN 0.707 nan 8.310 nan 0.000 0.458 77 R N 1.442 121.944 120.500 0.004 0.000 2.128 77 R HA 0.227 4.570 4.340 0.005 0.000 0.211 77 R C 1.583 177.887 176.300 0.007 0.000 1.067 77 R CA 0.493 56.596 56.100 0.004 0.000 1.010 77 R CB 0.062 30.366 30.300 0.006 0.000 0.922 77 R HN 0.635 nan 8.270 nan 0.000 0.457 78 E N 0.378 120.585 120.200 0.012 0.000 2.140 78 E HA 0.046 4.399 4.350 0.005 0.000 0.191 78 E C 0.391 177.002 176.600 0.019 0.000 0.973 78 E CA 0.257 56.667 56.400 0.017 0.000 0.829 78 E CB 0.293 30.008 29.700 0.026 0.000 0.781 78 E HN 0.154 nan 8.360 nan 0.000 0.466 79 L N 0.808 122.044 121.223 0.023 0.000 2.464 79 L HA 0.051 4.394 4.340 0.005 0.000 0.264 79 L C 1.077 177.953 176.870 0.010 0.000 1.199 79 L CA 0.412 55.267 54.840 0.025 0.000 0.818 79 L CB 0.523 42.599 42.059 0.028 0.000 1.102 79 L HN -0.094 nan 8.230 nan 0.000 0.473 80 K N -0.033 120.373 120.400 0.010 0.000 2.450 80 K HA 0.157 4.480 4.320 0.005 0.000 0.206 80 K C -0.544 176.057 176.600 0.002 0.000 1.148 80 K CA -0.020 56.270 56.287 0.005 0.000 1.014 80 K CB 0.826 33.330 32.500 0.007 0.000 0.966 80 K HN 0.361 nan 8.250 nan 0.000 0.566 81 E N 1.188 121.388 120.200 0.000 0.000 2.263 81 E HA 0.265 4.618 4.350 0.005 0.000 0.268 81 E C -2.788 173.797 176.600 -0.025 0.000 0.884 81 E CA -2.747 53.650 56.400 -0.006 0.000 0.766 81 E CB 1.259 30.961 29.700 0.003 0.000 1.196 81 E HN -0.245 nan 8.360 nan 0.000 0.416 82 P HA 0.066 nan 4.420 nan 0.000 0.266 82 P C -2.410 174.823 177.300 -0.112 0.000 1.186 82 P CA -0.704 62.325 63.100 -0.117 0.000 0.767 82 P CB -0.330 31.288 31.700 -0.136 0.000 0.820 83 P HA -0.008 nan 4.420 nan 0.000 0.271 83 P C -0.294 177.000 177.300 -0.011 0.000 1.233 83 P CA -0.092 62.962 63.100 -0.077 0.000 0.789 83 P CB 0.301 31.805 31.700 -0.326 0.000 0.951 84 Q N 0.647 120.537 119.800 0.150 0.000 2.276 84 Q HA 0.270 4.613 4.340 0.005 0.000 0.267 84 Q C 0.818 176.941 176.000 0.206 0.000 1.135 84 Q CA 0.778 56.665 55.803 0.140 0.000 0.910 84 Q CB -0.963 27.867 28.738 0.154 0.000 1.271 84 Q HN 0.816 nan 8.270 nan 0.000 0.417 85 G N 2.537 111.386 108.800 0.081 0.000 2.284 85 G HA2 -0.274 3.689 3.960 0.005 0.000 0.216 85 G HA3 -0.274 3.689 3.960 0.005 0.000 0.216 85 G C 0.246 175.090 174.900 -0.092 0.000 1.009 85 G CA -0.141 45.001 45.100 0.070 0.000 0.625 85 G HN 0.991 nan 8.290 nan 0.000 0.501 86 A N 0.126 122.793 122.820 -0.255 0.000 2.429 86 A HA 0.595 4.917 4.320 0.005 0.000 0.242 86 A C 1.077 178.367 177.584 -0.491 0.000 1.088 86 A CA 1.025 52.683 52.037 -0.631 0.000 0.784 86 A CB 0.061 18.484 19.000 -0.961 0.000 1.038 86 A HN 0.550 nan 8.150 nan 0.000 0.501 87 H N -0.728 118.137 119.070 -0.341 0.000 2.615 87 H HA 0.250 4.808 4.556 0.004 0.000 0.275 87 H C -0.818 174.077 175.328 -0.722 0.000 0.981 87 H CA 0.480 56.220 56.048 -0.513 0.000 1.252 87 H CB 0.459 29.858 29.762 -0.607 0.000 1.447 87 H HN 0.542 nan 8.280 nan 0.000 0.498 88 F N 0.847 120.787 119.950 -0.016 0.000 2.588 88 F HA 0.427 4.957 4.527 0.005 0.000 0.310 88 F C -0.718 175.000 175.800 -0.137 0.000 1.082 88 F CA -1.103 56.862 58.000 -0.057 0.000 0.929 88 F CB 2.423 41.403 39.000 -0.032 0.000 1.254 88 F HN -0.194 nan 8.300 nan 0.000 0.455 89 L N 2.118 123.393 121.223 0.086 0.000 2.404 89 L HA 0.801 5.144 4.340 0.005 0.000 0.272 89 L C -1.034 175.839 176.870 0.005 0.000 0.980 89 L CA 0.127 54.950 54.840 -0.029 0.000 0.836 89 L CB 1.572 43.590 42.059 -0.067 0.000 1.238 89 L HN 0.573 nan 8.230 nan 0.000 0.408 90 S N 3.949 119.639 115.700 -0.018 0.000 2.566 90 S HA 0.564 5.037 4.470 0.005 0.000 0.298 90 S C 0.659 175.243 174.600 -0.027 0.000 1.083 90 S CA -0.881 57.306 58.200 -0.023 0.000 0.978 90 S CB 2.230 65.409 63.200 -0.036 0.000 1.073 90 S HN 0.647 nan 8.310 nan 0.000 0.491 91 R N 0.635 121.121 120.500 -0.023 0.000 2.210 91 R HA 0.164 4.506 4.340 0.005 0.000 0.203 91 R C 0.651 176.940 176.300 -0.018 0.000 1.010 91 R CA 0.409 56.499 56.100 -0.018 0.000 1.008 91 R CB 0.226 30.518 30.300 -0.012 0.000 0.923 91 R HN 0.613 nan 8.270 nan 0.000 0.469 92 S N -0.937 114.749 115.700 -0.024 0.000 2.579 92 S HA 0.153 4.625 4.470 0.005 0.000 0.272 92 S C 0.387 174.965 174.600 -0.036 0.000 1.141 92 S CA -0.864 57.321 58.200 -0.024 0.000 0.843 92 S CB 1.695 64.885 63.200 -0.018 0.000 1.122 92 S HN 0.057 nan 8.310 nan 0.000 0.468 93 L N 2.030 123.227 121.223 -0.043 0.000 1.989 93 L HA 0.014 4.357 4.340 0.005 0.000 0.211 93 L C 2.071 178.895 176.870 -0.077 0.000 1.071 93 L CA 2.379 57.180 54.840 -0.065 0.000 0.749 93 L CB -0.668 41.340 42.059 -0.084 0.000 0.890 93 L HN 0.952 nan 8.230 nan 0.000 0.431 94 D N -0.918 119.446 120.400 -0.061 0.000 2.265 94 D HA -0.200 4.443 4.640 0.005 0.000 0.208 94 D C 1.227 177.511 176.300 -0.027 0.000 0.977 94 D CA 1.297 55.276 54.000 -0.035 0.000 0.871 94 D CB 0.190 40.991 40.800 0.002 0.000 0.925 94 D HN 0.516 nan 8.370 nan 0.000 0.485 95 D N -0.402 119.975 120.400 -0.038 0.000 2.201 95 D HA 0.038 4.681 4.640 0.005 0.000 0.209 95 D C 1.997 178.254 176.300 -0.072 0.000 0.961 95 D CA 0.808 54.780 54.000 -0.047 0.000 0.861 95 D CB -0.211 40.563 40.800 -0.042 0.000 0.997 95 D HN 0.105 nan 8.370 nan 0.000 0.486 96 A N 0.924 123.702 122.820 -0.071 0.000 1.865 96 A HA -0.163 4.160 4.320 0.005 0.000 0.217 96 A C 2.300 179.833 177.584 -0.085 0.000 1.191 96 A CA 1.207 53.193 52.037 -0.085 0.000 0.623 96 A CB -0.933 18.031 19.000 -0.060 0.000 0.826 96 A HN 0.225 nan 8.150 nan 0.000 0.444 97 L N -0.922 120.261 121.223 -0.066 0.000 1.989 97 L HA -0.212 4.131 4.340 0.005 0.000 0.211 97 L C 2.602 179.449 176.870 -0.038 0.000 1.071 97 L CA 2.043 56.857 54.840 -0.042 0.000 0.749 97 L CB -0.667 41.373 42.059 -0.030 0.000 0.890 97 L HN 0.394 nan 8.230 nan 0.000 0.431 98 K N 0.286 120.665 120.400 -0.036 0.000 2.286 98 K HA -0.236 4.087 4.320 0.005 0.000 0.203 98 K C 2.075 178.633 176.600 -0.070 0.000 1.045 98 K CA 1.184 57.449 56.287 -0.037 0.000 0.935 98 K CB -0.097 32.384 32.500 -0.032 0.000 0.737 98 K HN 0.108 nan 8.250 nan 0.000 0.460 99 L N 0.545 121.702 121.223 -0.110 0.000 2.027 99 L HA -0.138 4.205 4.340 0.005 0.000 0.206 99 L C 2.253 179.029 176.870 -0.156 0.000 1.074 99 L CA 2.337 57.067 54.840 -0.182 0.000 0.745 99 L CB -0.833 41.049 42.059 -0.295 0.000 0.898 99 L HN 0.303 nan 8.230 nan 0.000 0.433 100 T N -3.823 110.664 114.554 -0.111 0.000 3.072 100 T HA -0.051 4.302 4.350 0.005 0.000 0.266 100 T C 1.517 176.192 174.700 -0.042 0.000 1.127 100 T CA 0.804 62.862 62.100 -0.070 0.000 1.107 100 T CB -0.426 68.417 68.868 -0.042 0.000 0.910 100 T HN 0.396 nan 8.240 nan 0.000 0.513 101 E N 1.322 121.499 120.200 -0.040 0.000 2.158 101 E HA 0.023 4.376 4.350 0.005 0.000 0.191 101 E C 0.831 177.415 176.600 -0.027 0.000 0.982 101 E CA 0.340 56.726 56.400 -0.023 0.000 0.823 101 E CB -0.251 29.438 29.700 -0.017 0.000 0.766 101 E HN 0.658 nan 8.360 nan 0.000 0.468 102 Q N 1.962 121.736 119.800 -0.043 0.000 2.275 102 Q HA -0.026 4.317 4.340 0.005 0.000 0.293 102 Q C -1.745 174.238 176.000 -0.028 0.000 1.129 102 Q CA -0.728 55.050 55.803 -0.041 0.000 0.971 102 Q CB 0.137 28.836 28.738 -0.066 0.000 1.098 102 Q HN -0.007 nan 8.270 nan 0.000 0.386 103 P HA -0.213 nan 4.420 nan 0.000 0.222 103 P C 0.538 177.835 177.300 -0.006 0.000 1.139 103 P CA 1.331 64.426 63.100 -0.009 0.000 0.790 103 P CB 0.273 31.969 31.700 -0.006 0.000 0.757 104 E N -1.994 118.201 120.200 -0.008 0.000 2.474 104 E HA 0.050 4.403 4.350 0.005 0.000 0.194 104 E C 1.115 177.719 176.600 0.007 0.000 1.041 104 E CA 0.349 56.750 56.400 0.003 0.000 0.874 104 E CB -0.113 29.590 29.700 0.006 0.000 0.914 104 E HN 0.254 nan 8.360 nan 0.000 0.498 105 L N -0.203 121.014 121.223 -0.010 0.000 3.086 105 L HA 0.366 4.709 4.340 0.005 0.000 0.274 105 L C 1.699 178.564 176.870 -0.008 0.000 1.184 105 L CA 0.252 55.085 54.840 -0.011 0.000 1.002 105 L CB 0.383 42.406 42.059 -0.061 0.000 1.383 105 L HN -0.011 nan 8.230 nan 0.000 0.582 106 A N -0.262 122.553 122.820 -0.008 0.000 1.929 106 A HA -0.060 4.263 4.320 0.005 0.000 0.216 106 A C 1.735 179.322 177.584 0.005 0.000 1.176 106 A CA 1.420 53.455 52.037 -0.003 0.000 0.628 106 A CB -0.220 18.778 19.000 -0.004 0.000 0.816 106 A HN 0.459 nan 8.150 nan 0.000 0.444 107 N N -0.330 118.374 118.700 0.006 0.000 2.373 107 N HA -0.021 4.722 4.740 0.005 0.000 0.181 107 N C 1.298 176.815 175.510 0.012 0.000 1.082 107 N CA 1.217 54.272 53.050 0.009 0.000 0.885 107 N CB 0.162 38.654 38.487 0.008 0.000 0.977 107 N HN 0.837 nan 8.380 nan 0.000 0.462 108 K N -0.772 119.637 120.400 0.014 0.000 2.360 108 K HA 0.205 4.528 4.320 0.005 0.000 0.196 108 K C 0.322 176.934 176.600 0.020 0.000 1.049 108 K CA -0.024 56.273 56.287 0.016 0.000 1.049 108 K CB 0.686 33.198 32.500 0.019 0.000 0.881 108 K HN -0.186 nan 8.250 nan 0.000 0.542 109 V N 1.557 121.485 119.914 0.023 0.000 2.547 109 V HA 0.139 4.262 4.120 0.005 0.000 0.299 109 V C -0.423 175.691 176.094 0.033 0.000 1.040 109 V CA -0.383 61.935 62.300 0.031 0.000 0.913 109 V CB 1.760 33.600 31.823 0.028 0.000 0.992 109 V HN 0.315 nan 8.190 nan 0.000 0.449 110 D N 3.794 124.222 120.400 0.046 0.000 2.855 110 D HA 0.287 4.930 4.640 0.005 0.000 0.257 110 D C 0.379 176.713 176.300 0.056 0.000 1.542 110 D CA 0.639 54.670 54.000 0.052 0.000 1.164 110 D CB 0.290 41.126 40.800 0.060 0.000 1.004 110 D HN 0.507 nan 8.370 nan 0.000 0.293 111 M N 1.099 120.751 119.600 0.087 0.000 2.423 111 M HA 0.345 4.828 4.480 0.005 0.000 0.335 111 M C -0.459 175.897 176.300 0.092 0.000 1.177 111 M CA -1.076 54.259 55.300 0.059 0.000 1.038 111 M CB 2.588 35.245 32.600 0.096 0.000 1.641 111 M HN 0.041 nan 8.290 nan 0.000 0.455 112 V N 0.544 120.435 119.914 -0.040 0.000 2.435 112 V HA 0.629 4.752 4.120 0.005 0.000 0.290 112 V C -2.068 173.944 176.094 -0.135 0.000 1.030 112 V CA -0.331 61.975 62.300 0.011 0.000 0.881 112 V CB 1.112 32.936 31.823 0.001 0.000 0.983 112 V HN 0.874 nan 8.190 nan 0.000 0.445 113 W N 4.534 125.819 121.300 -0.025 0.000 2.471 113 W HA 0.676 5.339 4.660 0.006 0.000 0.318 113 W C -0.295 176.239 176.519 0.025 0.000 1.034 113 W CA -0.711 56.615 57.345 -0.032 0.000 1.224 113 W CB 1.803 31.195 29.460 -0.113 0.000 1.335 113 W HN 0.503 nan 8.180 nan 0.000 0.452 114 I N 4.547 125.260 120.570 0.239 0.000 2.281 114 I HA 0.009 4.182 4.170 0.005 0.000 0.293 114 I C 1.173 177.475 176.117 0.308 0.000 1.085 114 I CA -0.168 61.253 61.300 0.203 0.000 1.257 114 I CB 0.699 38.800 38.000 0.168 0.000 1.430 114 I HN 0.454 nan 8.210 nan 0.000 0.489 115 V N 4.086 124.157 119.914 0.262 0.000 3.577 115 V HA 0.618 4.741 4.120 0.005 0.000 0.294 115 V C 0.708 176.892 176.094 0.150 0.000 1.317 115 V CA 0.512 63.009 62.300 0.329 0.000 1.169 115 V CB -1.162 30.928 31.823 0.444 0.000 1.011 115 V HN 0.922 nan 8.190 nan 0.000 0.426 116 G N -1.058 107.647 108.800 -0.158 0.000 2.462 116 G HA2 0.312 4.275 3.960 0.005 0.000 0.685 116 G HA3 0.312 4.275 3.960 0.005 0.000 0.685 116 G C 0.081 174.796 174.900 -0.309 0.000 1.295 116 G CA -0.281 44.483 45.100 -0.561 0.000 0.941 116 G HN 1.151 nan 8.290 nan 0.000 0.554 117 G N -1.156 107.481 108.800 -0.272 0.000 2.624 117 G HA2 0.498 4.461 3.960 0.005 0.000 0.217 117 G HA3 0.498 4.461 3.960 0.005 0.000 0.217 117 G C 1.722 176.366 174.900 -0.426 0.000 1.506 117 G CA 1.223 46.153 45.100 -0.283 0.000 1.072 117 G HN 1.928 nan 8.290 nan 0.000 0.568 118 S N -0.876 114.800 115.700 -0.040 0.000 2.440 118 S HA -0.140 4.332 4.470 0.005 0.000 0.238 118 S C 2.220 176.883 174.600 0.105 0.000 1.010 118 S CA 2.283 60.573 58.200 0.149 0.000 0.972 118 S CB -0.330 62.946 63.200 0.126 0.000 0.774 118 S HN 0.644 nan 8.310 nan 0.000 0.501 119 S N -0.021 115.690 115.700 0.018 0.000 2.564 119 S HA 0.119 4.592 4.470 0.005 0.000 0.231 119 S C 1.730 176.331 174.600 0.002 0.000 1.067 119 S CA 0.506 58.720 58.200 0.023 0.000 0.908 119 S CB -0.326 62.881 63.200 0.012 0.000 0.809 119 S HN 0.398 nan 8.310 nan 0.000 0.491 120 V N 0.298 120.168 119.914 -0.072 0.000 2.343 120 V HA -0.178 3.945 4.120 0.005 0.000 0.247 120 V C 2.229 178.332 176.094 0.016 0.000 1.051 120 V CA 1.489 63.744 62.300 -0.075 0.000 1.036 120 V CB -1.629 30.108 31.823 -0.144 0.000 0.654 120 V HN 0.310 nan 8.190 nan 0.000 0.451 121 Y N 1.272 121.617 120.300 0.076 0.000 2.053 121 Y HA -0.244 4.309 4.550 0.006 0.000 0.277 121 Y C 2.721 178.639 175.900 0.030 0.000 1.159 121 Y CA 1.876 60.036 58.100 0.100 0.000 1.125 121 Y CB -0.908 37.647 38.460 0.159 0.000 0.969 121 Y HN 0.185 nan 8.280 nan 0.000 0.492 122 K N 0.525 121.026 120.400 0.167 0.000 2.152 122 K HA -0.225 4.098 4.320 0.005 0.000 0.206 122 K C 1.708 178.347 176.600 0.066 0.000 1.048 122 K CA 1.888 58.212 56.287 0.061 0.000 0.933 122 K CB -0.102 32.417 32.500 0.030 0.000 0.721 122 K HN 0.662 nan 8.250 nan 0.000 0.447 123 E N -1.340 118.898 120.200 0.064 0.000 2.452 123 E HA 0.049 4.402 4.350 0.005 0.000 0.197 123 E C 1.485 178.120 176.600 0.059 0.000 1.022 123 E CA 0.443 56.876 56.400 0.054 0.000 0.890 123 E CB 0.274 29.990 29.700 0.026 0.000 0.918 123 E HN 0.252 nan 8.360 nan 0.000 0.496 124 A N 1.056 123.915 122.820 0.065 0.000 2.072 124 A HA 0.146 4.469 4.320 0.005 0.000 0.216 124 A C 2.066 179.745 177.584 0.158 0.000 1.156 124 A CA 0.550 52.627 52.037 0.066 0.000 0.701 124 A CB -0.249 18.823 19.000 0.119 0.000 0.816 124 A HN 0.210 nan 8.150 nan 0.000 0.458 125 M N -0.910 118.792 119.600 0.169 0.000 2.516 125 M HA 0.093 4.576 4.480 0.005 0.000 0.259 125 M C 0.988 177.396 176.300 0.180 0.000 1.146 125 M CA 0.337 55.763 55.300 0.210 0.000 1.122 125 M CB 0.189 32.890 32.600 0.170 0.000 1.341 125 M HN 0.287 nan 8.290 nan 0.000 0.478 126 N N -0.685 118.101 118.700 0.142 0.000 2.299 126 N HA -0.001 4.742 4.740 0.005 0.000 0.187 126 N C 0.068 175.654 175.510 0.126 0.000 1.099 126 N CA 0.289 53.404 53.050 0.107 0.000 0.867 126 N CB 0.167 38.703 38.487 0.083 0.000 0.974 126 N HN 0.379 nan 8.380 nan 0.000 0.477 127 H N 2.749 121.843 119.070 0.040 0.000 2.767 127 H HA 0.098 4.656 4.556 0.004 0.000 0.316 127 H C -1.840 173.501 175.328 0.021 0.000 1.059 127 H CA -1.252 54.813 56.048 0.029 0.000 1.461 127 H CB 1.137 30.920 29.762 0.035 0.000 1.475 127 H HN 0.076 nan 8.280 nan 0.000 0.531 128 P HA 0.062 nan 4.420 nan 0.000 0.274 128 P C 0.544 177.789 177.300 -0.092 0.000 1.264 128 P CA 0.392 63.418 63.100 -0.123 0.000 0.795 128 P CB 0.574 32.186 31.700 -0.148 0.000 1.064 129 G N -0.498 108.276 108.800 -0.043 0.000 2.553 129 G HA2 -0.215 3.748 3.960 0.005 0.000 0.242 129 G HA3 -0.215 3.748 3.960 0.005 0.000 0.242 129 G C -0.613 174.328 174.900 0.068 0.000 1.277 129 G CA 0.426 45.534 45.100 0.014 0.000 0.910 129 G HN 1.037 nan 8.290 nan 0.000 0.576 130 H N -0.255 118.823 119.070 0.015 0.000 2.548 130 H HA 0.721 5.279 4.556 0.003 0.000 0.331 130 H C -0.222 175.152 175.328 0.075 0.000 1.093 130 H CA 0.119 56.191 56.048 0.039 0.000 1.367 130 H CB 1.309 31.092 29.762 0.035 0.000 1.455 130 H HN 1.328 nan 8.280 nan 0.000 0.519 131 L N 3.750 124.761 121.223 -0.354 0.000 2.526 131 L HA 0.478 4.821 4.340 0.005 0.000 0.263 131 L C -1.799 174.962 176.870 -0.182 0.000 0.943 131 L CA -0.594 54.103 54.840 -0.239 0.000 0.859 131 L CB 1.917 44.007 42.059 0.052 0.000 1.313 131 L HN 0.738 nan 8.230 nan 0.000 0.406 132 K N 4.358 124.659 120.400 -0.165 0.000 2.203 132 K HA 0.761 5.084 4.320 0.005 0.000 0.251 132 K C -1.549 175.094 176.600 0.072 0.000 0.944 132 K CA -0.826 55.448 56.287 -0.022 0.000 0.829 132 K CB 2.024 34.513 32.500 -0.018 0.000 1.125 132 K HN 0.401 nan 8.250 nan 0.000 0.430 133 L N 2.796 124.017 121.223 -0.002 0.000 2.356 133 L HA 0.435 4.778 4.340 0.005 0.000 0.277 133 L C -1.261 175.594 176.870 -0.025 0.000 0.996 133 L CA -0.273 54.587 54.840 0.033 0.000 0.822 133 L CB 0.957 42.922 42.059 -0.158 0.000 1.256 133 L HN 0.498 nan 8.230 nan 0.000 0.413 134 F N 3.644 123.613 119.950 0.032 0.000 2.359 134 F HA 0.439 4.970 4.527 0.006 0.000 0.370 134 F C 0.004 175.856 175.800 0.087 0.000 1.077 134 F CA -0.823 57.253 58.000 0.127 0.000 1.136 134 F CB 1.141 40.294 39.000 0.256 0.000 1.387 134 F HN -0.002 nan 8.300 nan 0.000 0.468 135 V N 2.367 122.382 119.914 0.168 0.000 2.333 135 V HA 0.300 4.422 4.120 0.005 0.000 0.274 135 V C 0.302 176.472 176.094 0.127 0.000 1.028 135 V CA -0.467 61.846 62.300 0.021 0.000 0.851 135 V CB 1.246 32.992 31.823 -0.128 0.000 1.000 135 V HN 0.603 nan 8.190 nan 0.000 0.456 136 T N 6.304 120.920 114.554 0.104 0.000 2.780 136 T HA 0.391 4.743 4.350 0.005 0.000 0.294 136 T C 0.145 174.807 174.700 -0.064 0.000 0.949 136 T CA -0.503 61.651 62.100 0.089 0.000 1.074 136 T CB 0.371 69.269 68.868 0.050 0.000 0.910 136 T HN 0.363 nan 8.240 nan 0.000 0.501 137 R N 3.412 123.875 120.500 -0.061 0.000 2.239 137 R HA 0.392 4.735 4.340 0.005 0.000 0.332 137 R C -0.498 175.747 176.300 -0.091 0.000 0.988 137 R CA -0.784 55.275 56.100 -0.068 0.000 0.859 137 R CB 0.380 30.670 30.300 -0.016 0.000 1.148 137 R HN 0.563 nan 8.270 nan 0.000 0.482 138 I N 3.621 124.085 120.570 -0.177 0.000 2.471 138 I HA 0.104 4.277 4.170 0.005 0.000 0.286 138 I C 1.210 177.319 176.117 -0.014 0.000 1.079 138 I CA 0.500 61.701 61.300 -0.164 0.000 1.398 138 I CB 0.603 38.311 38.000 -0.486 0.000 1.403 138 I HN 0.326 nan 8.210 nan 0.000 0.530 139 M N 7.899 127.504 119.600 0.009 0.000 3.512 139 M HA 0.293 4.775 4.480 0.005 0.000 0.231 139 M C -0.637 175.666 176.300 0.005 0.000 1.345 139 M CA -0.048 55.253 55.300 0.001 0.000 1.504 139 M CB -0.629 31.955 32.600 -0.025 0.000 1.074 139 M HN 0.605 nan 8.290 nan 0.000 0.615 140 Q N -1.526 118.287 119.800 0.021 0.000 2.829 140 Q HA 0.440 4.782 4.340 0.005 0.000 0.296 140 Q C -1.878 174.089 176.000 -0.055 0.000 0.893 140 Q CA -1.188 54.578 55.803 -0.062 0.000 0.772 140 Q CB 1.123 29.760 28.738 -0.168 0.000 1.489 140 Q HN 0.026 nan 8.270 nan 0.000 0.420 141 D N 0.170 120.422 120.400 -0.246 0.000 2.192 141 D HA 0.679 5.322 4.640 0.005 0.000 0.246 141 D C -1.501 174.495 176.300 -0.506 0.000 1.042 141 D CA 0.047 53.953 54.000 -0.156 0.000 0.847 141 D CB 0.944 41.701 40.800 -0.072 0.000 1.186 141 D HN 0.261 nan 8.370 nan 0.000 0.461 142 F N 0.228 120.274 119.950 0.160 0.000 2.577 142 F HA 0.277 4.806 4.527 0.004 0.000 0.318 142 F C 0.648 176.518 175.800 0.118 0.000 1.065 142 F CA -0.981 57.113 58.000 0.157 0.000 0.929 142 F CB 1.604 40.742 39.000 0.230 0.000 1.237 142 F HN 0.082 nan 8.300 nan 0.000 0.468 143 E N 2.002 122.370 120.200 0.281 0.000 1.996 143 E HA 0.352 4.705 4.350 0.005 0.000 0.280 143 E C -1.236 175.411 176.600 0.078 0.000 1.092 143 E CA 0.019 56.511 56.400 0.154 0.000 0.862 143 E CB 0.648 30.417 29.700 0.114 0.000 1.066 143 E HN 0.622 nan 8.360 nan 0.000 0.396 144 S N 2.946 118.648 115.700 0.004 0.000 2.568 144 S HA 0.242 4.715 4.470 0.005 0.000 0.293 144 S C -0.218 174.127 174.600 -0.426 0.000 1.089 144 S CA -0.890 57.159 58.200 -0.252 0.000 0.945 144 S CB 1.459 64.409 63.200 -0.416 0.000 1.077 144 S HN 0.646 nan 8.310 nan 0.000 0.485 145 D N -0.756 119.362 120.400 -0.469 0.000 2.527 145 D HA 0.140 4.783 4.640 0.005 0.000 0.224 145 D C -0.015 176.117 176.300 -0.280 0.000 1.217 145 D CA -0.092 53.732 54.000 -0.293 0.000 0.819 145 D CB 0.368 41.108 40.800 -0.099 0.000 1.061 145 D HN 0.422 nan 8.370 nan 0.000 0.515 146 T N -0.656 113.591 114.554 -0.511 0.000 3.109 146 T HA 0.594 4.947 4.350 0.005 0.000 0.311 146 T C -1.892 172.602 174.700 -0.342 0.000 1.011 146 T CA -0.566 61.407 62.100 -0.212 0.000 1.026 146 T CB 0.318 69.135 68.868 -0.085 0.000 1.047 146 T HN -0.060 nan 8.240 nan 0.000 0.448 147 F N 3.251 123.263 119.950 0.103 0.000 2.577 147 F HA 0.649 5.180 4.527 0.006 0.000 0.318 147 F C -0.313 175.586 175.800 0.164 0.000 1.065 147 F CA -1.411 56.669 58.000 0.133 0.000 0.929 147 F CB 1.528 40.582 39.000 0.090 0.000 1.237 147 F HN 0.594 nan 8.300 nan 0.000 0.468 148 F N 5.008 125.096 119.950 0.231 0.000 2.456 148 F HA 0.444 4.974 4.527 0.004 0.000 0.358 148 F C -2.024 173.809 175.800 0.056 0.000 1.095 148 F CA -2.650 55.403 58.000 0.088 0.000 1.216 148 F CB 0.406 39.382 39.000 -0.041 0.000 1.125 148 F HN 0.168 nan 8.300 nan 0.000 0.549 149 P HA -0.053 nan 4.420 nan 0.000 0.262 149 P C -0.912 176.048 177.300 -0.567 0.000 1.182 149 P CA -0.009 62.745 63.100 -0.576 0.000 0.761 149 P CB 0.245 31.645 31.700 -0.501 0.000 0.795 150 E N 3.894 123.971 120.200 -0.206 0.000 2.481 150 E HA -0.008 4.344 4.350 0.005 0.000 0.263 150 E C -0.528 176.032 176.600 -0.066 0.000 0.992 150 E CA -0.197 56.160 56.400 -0.072 0.000 0.938 150 E CB 0.113 29.793 29.700 -0.033 0.000 0.933 150 E HN 0.337 nan 8.360 nan 0.000 0.453 151 I N 2.665 123.224 120.570 -0.018 0.000 2.395 151 I HA 0.058 4.231 4.170 0.005 0.000 0.289 151 I C 0.067 176.234 176.117 0.084 0.000 1.023 151 I CA -0.446 60.839 61.300 -0.026 0.000 1.350 151 I CB 0.792 38.651 38.000 -0.236 0.000 1.409 151 I HN 0.590 nan 8.210 nan 0.000 0.507 152 D N 6.622 127.139 120.400 0.196 0.000 2.517 152 D HA 0.195 4.838 4.640 0.005 0.000 0.220 152 D C 1.290 177.717 176.300 0.211 0.000 1.158 152 D CA -0.385 53.719 54.000 0.173 0.000 0.992 152 D CB 0.344 41.228 40.800 0.140 0.000 1.058 152 D HN 0.482 nan 8.370 nan 0.000 0.516 153 L N 1.246 122.575 121.223 0.177 0.000 2.661 153 L HA -0.053 4.290 4.340 0.005 0.000 0.236 153 L C 1.158 178.110 176.870 0.136 0.000 1.176 153 L CA 1.061 56.016 54.840 0.192 0.000 0.836 153 L CB -0.687 41.471 42.059 0.165 0.000 0.960 153 L HN 0.346 nan 8.230 nan 0.000 0.455 154 E N -0.243 120.015 120.200 0.098 0.000 2.630 154 E HA 0.056 4.409 4.350 0.005 0.000 0.218 154 E C 1.441 178.053 176.600 0.021 0.000 0.977 154 E CA -0.172 56.261 56.400 0.055 0.000 1.038 154 E CB 0.321 30.044 29.700 0.038 0.000 1.051 154 E HN 0.437 nan 8.360 nan 0.000 0.487 155 K N -0.240 120.168 120.400 0.014 0.000 2.462 155 K HA 0.190 4.513 4.320 0.005 0.000 0.201 155 K C -0.743 175.723 176.600 -0.224 0.000 1.268 155 K CA 0.197 56.417 56.287 -0.111 0.000 0.933 155 K CB 0.515 32.947 32.500 -0.112 0.000 1.162 155 K HN 0.017 nan 8.250 nan 0.000 0.527 156 Y N 1.507 121.861 120.300 0.091 0.000 2.328 156 Y HA 0.403 4.956 4.550 0.005 0.000 0.337 156 Y C -0.763 175.233 175.900 0.160 0.000 0.966 156 Y CA -0.988 57.198 58.100 0.143 0.000 1.136 156 Y CB 1.691 40.259 38.460 0.180 0.000 1.170 156 Y HN -0.213 nan 8.280 nan 0.000 0.470 157 K N 4.165 124.724 120.400 0.266 0.000 2.292 157 K HA 0.368 4.691 4.320 0.005 0.000 0.270 157 K C -1.353 175.274 176.600 0.045 0.000 1.062 157 K CA -0.677 55.688 56.287 0.129 0.000 0.916 157 K CB 0.331 32.874 32.500 0.072 0.000 1.166 157 K HN 0.590 nan 8.250 nan 0.000 0.458 158 L N 6.397 127.557 121.223 -0.106 0.000 2.485 158 L HA 0.263 4.606 4.340 0.005 0.000 0.279 158 L C -1.075 175.624 176.870 -0.286 0.000 1.124 158 L CA 0.311 54.838 54.840 -0.521 0.000 0.888 158 L CB -0.177 41.455 42.059 -0.712 0.000 1.217 158 L HN 0.667 nan 8.230 nan 0.000 0.464 159 L N 8.503 129.588 121.223 -0.231 0.000 2.433 159 L HA 0.308 4.650 4.340 0.005 0.000 0.275 159 L C -1.660 175.167 176.870 -0.072 0.000 1.128 159 L CA -1.508 53.277 54.840 -0.092 0.000 0.875 159 L CB 0.438 42.489 42.059 -0.014 0.000 1.171 159 L HN 0.597 nan 8.230 nan 0.000 0.463 160 P HA 0.062 nan 4.420 nan 0.000 0.281 160 P C -0.539 176.780 177.300 0.033 0.000 1.286 160 P CA -0.139 62.954 63.100 -0.012 0.000 0.772 160 P CB 0.880 32.572 31.700 -0.014 0.000 0.862 161 E N 2.252 122.486 120.200 0.056 0.000 3.179 161 E HA -0.279 4.073 4.350 0.005 0.000 0.148 161 E C -1.912 174.765 176.600 0.129 0.000 1.916 161 E CA 0.500 56.953 56.400 0.089 0.000 0.709 161 E CB -2.481 27.251 29.700 0.053 0.000 1.081 161 E HN 0.516 nan 8.360 nan 0.000 0.351 162 Y N 3.309 123.625 120.300 0.027 0.000 2.335 162 Y HA 0.452 5.005 4.550 0.005 0.000 0.323 162 Y C -1.749 174.198 175.900 0.078 0.000 1.224 162 Y CA -1.978 56.147 58.100 0.042 0.000 1.241 162 Y CB 1.048 39.525 38.460 0.027 0.000 1.235 162 Y HN 0.219 nan 8.280 nan 0.000 0.492 163 P HA 0.152 nan 4.420 nan 0.000 0.266 163 P C 0.264 177.608 177.300 0.073 0.000 1.215 163 P CA 1.118 64.129 63.100 -0.150 0.000 0.763 163 P CB 0.434 31.980 31.700 -0.257 0.000 0.806 164 G N 1.883 110.762 108.800 0.131 0.000 2.136 164 G HA2 -0.170 3.793 3.960 0.005 0.000 0.242 164 G HA3 -0.170 3.793 3.960 0.005 0.000 0.242 164 G C -0.181 174.886 174.900 0.279 0.000 0.989 164 G CA -0.130 45.079 45.100 0.181 0.000 0.682 164 G HN 0.543 nan 8.290 nan 0.000 0.522 165 V N 0.952 121.056 119.914 0.316 0.000 2.409 165 V HA 0.510 4.633 4.120 0.005 0.000 0.290 165 V C 0.441 176.699 176.094 0.273 0.000 1.017 165 V CA -0.868 61.645 62.300 0.353 0.000 0.841 165 V CB 1.623 33.726 31.823 0.468 0.000 1.003 165 V HN 0.459 nan 8.190 nan 0.000 0.426 166 L N 4.675 126.061 121.223 0.270 0.000 2.678 166 L HA 0.122 4.465 4.340 0.005 0.000 0.276 166 L C 1.518 178.520 176.870 0.221 0.000 1.142 166 L CA 1.008 55.988 54.840 0.234 0.000 0.961 166 L CB 0.669 42.874 42.059 0.244 0.000 1.291 166 L HN 0.702 nan 8.230 nan 0.000 0.476 167 S N 1.771 117.554 115.700 0.137 0.000 2.584 167 S HA -0.075 4.398 4.470 0.005 0.000 0.240 167 S C 0.342 174.947 174.600 0.008 0.000 0.975 167 S CA 0.734 58.982 58.200 0.081 0.000 0.949 167 S CB -0.837 62.402 63.200 0.064 0.000 0.761 167 S HN 0.888 nan 8.310 nan 0.000 0.536 168 D N 0.307 120.692 120.400 -0.025 0.000 2.442 168 D HA 0.336 4.979 4.640 0.005 0.000 0.254 168 D C -0.135 176.040 176.300 -0.208 0.000 1.069 168 D CA -0.830 53.115 54.000 -0.092 0.000 1.017 168 D CB 0.623 41.381 40.800 -0.069 0.000 1.172 168 D HN -0.114 nan 8.370 nan 0.000 0.561 169 V N 0.738 120.524 119.914 -0.212 0.000 2.572 169 V HA 0.119 4.242 4.120 0.005 0.000 0.291 169 V C 0.475 176.351 176.094 -0.362 0.000 1.039 169 V CA -0.142 61.982 62.300 -0.295 0.000 1.055 169 V CB 0.169 31.865 31.823 -0.211 0.000 0.969 169 V HN 0.401 nan 8.190 nan 0.000 0.482 170 Q N 3.336 122.767 119.800 -0.616 0.000 2.399 170 Q HA 0.677 5.020 4.340 0.005 0.000 0.276 170 Q C -0.673 174.911 176.000 -0.693 0.000 1.098 170 Q CA -0.645 54.699 55.803 -0.765 0.000 0.827 170 Q CB 3.223 30.989 28.738 -1.619 0.000 1.386 170 Q HN 0.882 nan 8.270 nan 0.000 0.443 171 E N 0.908 120.857 120.200 -0.418 0.000 2.335 171 E HA 0.384 4.737 4.350 0.005 0.000 0.280 171 E C -1.747 174.830 176.600 -0.038 0.000 0.918 171 E CA -0.171 56.113 56.400 -0.192 0.000 0.765 171 E CB 2.141 31.767 29.700 -0.122 0.000 1.218 171 E HN 0.593 nan 8.360 nan 0.000 0.425 172 E N 2.898 123.142 120.200 0.074 0.000 2.275 172 E HA 0.254 4.607 4.350 0.005 0.000 0.270 172 E C -1.169 175.492 176.600 0.103 0.000 0.882 172 E CA -0.531 55.944 56.400 0.125 0.000 0.758 172 E CB 0.983 30.812 29.700 0.215 0.000 1.195 172 E HN 0.517 nan 8.360 nan 0.000 0.419 173 K N 2.967 123.416 120.400 0.081 0.000 3.100 173 K HA -0.288 4.035 4.320 0.005 0.000 0.261 173 K C 0.757 177.401 176.600 0.074 0.000 0.920 173 K CA 0.746 57.079 56.287 0.076 0.000 0.683 173 K CB -1.967 30.590 32.500 0.096 0.000 1.349 173 K HN 0.989 nan 8.250 nan 0.000 0.473 174 G N -0.421 108.409 108.800 0.051 0.000 2.184 174 G HA2 -0.320 3.643 3.960 0.005 0.000 0.264 174 G HA3 -0.320 3.643 3.960 0.005 0.000 0.264 174 G C 0.184 175.113 174.900 0.049 0.000 0.975 174 G CA 0.453 45.577 45.100 0.039 0.000 0.642 174 G HN 0.488 nan 8.290 nan 0.000 0.536 175 I N 1.337 121.954 120.570 0.078 0.000 2.321 175 I HA 0.338 4.511 4.170 0.005 0.000 0.291 175 I C 0.127 176.282 176.117 0.062 0.000 0.998 175 I CA -0.825 60.537 61.300 0.103 0.000 1.227 175 I CB 1.298 39.397 38.000 0.166 0.000 1.368 175 I HN -0.118 nan 8.210 nan 0.000 0.466 176 K N 7.118 127.520 120.400 0.003 0.000 2.130 176 K HA 0.573 4.896 4.320 0.005 0.000 0.268 176 K C -1.026 175.522 176.600 -0.087 0.000 0.983 176 K CA -0.626 55.589 56.287 -0.121 0.000 0.893 176 K CB 1.892 34.318 32.500 -0.122 0.000 1.066 176 K HN 0.605 nan 8.250 nan 0.000 0.450 177 Y N -1.260 118.910 120.300 -0.217 0.000 2.565 177 Y HA 0.550 5.103 4.550 0.004 0.000 0.330 177 Y C -1.510 174.140 175.900 -0.416 0.000 1.150 177 Y CA -1.605 56.320 58.100 -0.292 0.000 1.055 177 Y CB 0.967 39.218 38.460 -0.349 0.000 1.337 177 Y HN 0.486 nan 8.280 nan 0.000 0.457 178 K N 0.975 121.260 120.400 -0.193 0.000 2.443 178 K HA 0.665 4.988 4.320 0.005 0.000 0.251 178 K C -1.867 174.567 176.600 -0.276 0.000 0.972 178 K CA -1.095 54.973 56.287 -0.366 0.000 0.833 178 K CB 1.107 33.457 32.500 -0.251 0.000 1.317 178 K HN 0.483 nan 8.250 nan 0.000 0.441 179 F N 1.165 121.100 119.950 -0.024 0.000 2.421 179 F HA 0.395 4.925 4.527 0.004 0.000 0.358 179 F C 0.356 176.158 175.800 0.004 0.000 1.115 179 F CA -0.365 57.605 58.000 -0.050 0.000 1.160 179 F CB 0.609 39.492 39.000 -0.196 0.000 1.123 179 F HN 0.448 nan 8.300 nan 0.000 0.508 180 E N 1.338 121.669 120.200 0.220 0.000 2.281 180 E HA 0.723 5.076 4.350 0.005 0.000 0.262 180 E C -1.309 175.321 176.600 0.051 0.000 0.933 180 E CA -1.275 55.196 56.400 0.118 0.000 0.809 180 E CB 3.110 32.961 29.700 0.252 0.000 1.242 180 E HN 0.372 nan 8.360 nan 0.000 0.418 181 V N 1.565 121.387 119.914 -0.153 0.000 2.624 181 V HA 0.398 4.521 4.120 0.005 0.000 0.294 181 V C -2.111 173.810 176.094 -0.289 0.000 1.077 181 V CA -0.480 61.609 62.300 -0.352 0.000 0.905 181 V CB 0.416 31.686 31.823 -0.921 0.000 1.025 181 V HN 0.551 nan 8.190 nan 0.000 0.440 182 Y N 3.740 123.901 120.300 -0.231 0.000 2.387 182 Y HA 0.786 5.337 4.550 0.001 0.000 0.336 182 Y C 0.359 176.266 175.900 0.012 0.000 1.067 182 Y CA -0.615 57.444 58.100 -0.068 0.000 1.114 182 Y CB 1.779 40.198 38.460 -0.068 0.000 1.208 182 Y HN 0.841 nan 8.280 nan 0.000 0.458 183 E N 2.668 123.035 120.200 0.279 0.000 2.343 183 E HA 0.528 4.881 4.350 0.005 0.000 0.270 183 E C -1.727 175.040 176.600 0.280 0.000 0.895 183 E CA -1.071 55.492 56.400 0.271 0.000 0.767 183 E CB 2.296 32.103 29.700 0.179 0.000 1.248 183 E HN 0.648 nan 8.360 nan 0.000 0.440 184 K N 2.726 123.225 120.400 0.166 0.000 2.501 184 K HA 0.353 4.675 4.320 0.005 0.000 0.252 184 K C -1.697 174.926 176.600 0.038 0.000 0.934 184 K CA -0.591 55.654 56.287 -0.069 0.000 0.797 184 K CB 1.522 33.739 32.500 -0.472 0.000 1.270 184 K HN 0.600 nan 8.250 nan 0.000 0.431 185 N N 3.196 121.907 118.700 0.019 0.000 2.732 185 N HA 0.077 4.820 4.740 0.005 0.000 0.230 185 N C -1.920 173.603 175.510 0.022 0.000 1.487 185 N CA -0.371 52.725 53.050 0.076 0.000 0.765 185 N CB 0.479 39.044 38.487 0.130 0.000 1.384 185 N HN 0.723 nan 8.380 nan 0.000 0.530 186 D N 0.000 120.396 120.400 -0.007 0.000 6.856 186 D HA 0.000 4.643 4.640 0.005 0.000 0.175 186 D CA 0.000 53.987 54.000 -0.022 0.000 0.868 186 D CB 0.000 40.772 40.800 -0.046 0.000 0.688 186 D HN 0.000 nan 8.370 nan 0.000 0.683