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 3nxv_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 0.000 176.080 176.094 -0.024 0.000 1.182 1 V CA 0.000 62.286 62.300 -0.023 0.000 1.235 1 V CB 0.000 31.804 31.823 -0.031 0.000 1.184 2 G N 1.108 109.889 108.800 -0.031 0.000 2.829 2 G HA2 0.559 4.513 3.960 -0.009 0.000 0.173 2 G HA3 0.559 4.513 3.960 -0.009 0.000 0.173 2 G C 0.413 175.267 174.900 -0.075 0.000 1.476 2 G CA 0.349 45.427 45.100 -0.037 0.000 1.072 2 G HN 1.287 nan 8.290 nan 0.000 0.577 3 S N -1.078 114.554 115.700 -0.113 0.000 2.593 3 S HA 0.417 4.882 4.470 -0.009 0.000 0.269 3 S C -0.365 174.086 174.600 -0.247 0.000 1.334 3 S CA -0.424 57.662 58.200 -0.190 0.000 1.015 3 S CB 1.316 64.386 63.200 -0.216 0.000 0.912 3 S HN 0.599 nan 8.310 nan 0.000 0.541 4 L N 2.143 123.219 121.223 -0.245 0.000 2.307 4 L HA 0.604 4.938 4.340 -0.009 0.000 0.284 4 L C -0.857 175.857 176.870 -0.260 0.000 1.023 4 L CA -0.183 54.526 54.840 -0.217 0.000 0.810 4 L CB 0.841 42.845 42.059 -0.092 0.000 1.231 4 L HN 0.816 nan 8.230 nan 0.000 0.423 5 N N 3.346 121.843 118.700 -0.340 0.000 2.329 5 N HA 0.475 5.209 4.740 -0.009 0.000 0.282 5 N C -1.591 173.921 175.510 0.003 0.000 1.198 5 N CA -0.431 52.441 53.050 -0.298 0.000 0.790 5 N CB 1.923 39.754 38.487 -1.094 0.000 1.579 5 N HN 0.484 nan 8.380 nan 0.000 0.475 6 C N 1.084 120.536 119.300 0.254 0.000 2.391 6 C HA 0.687 5.142 4.460 -0.009 0.000 0.339 6 C C 0.408 175.766 174.990 0.614 0.000 1.205 6 C CA -0.622 58.680 59.018 0.474 0.000 1.937 6 C CB 0.592 28.624 27.740 0.487 0.000 2.341 6 C HN 0.672 nan 8.230 nan 0.000 0.516 7 I N 2.043 123.024 120.570 0.685 0.000 2.686 7 I HA 0.834 4.998 4.170 -0.009 0.000 0.295 7 I C -1.278 175.114 176.117 0.460 0.000 1.114 7 I CA -0.255 61.403 61.300 0.596 0.000 1.038 7 I CB 1.632 39.955 38.000 0.538 0.000 1.238 7 I HN 0.516 nan 8.210 nan 0.000 0.420 8 V N 6.052 126.109 119.914 0.239 0.000 3.167 8 V HA 0.849 4.964 4.120 -0.009 0.000 0.293 8 V C -1.491 174.623 176.094 0.033 0.000 1.379 8 V CA -0.138 62.185 62.300 0.038 0.000 1.019 8 V CB 2.153 33.600 31.823 -0.627 0.000 1.115 8 V HN 0.919 nan 8.190 nan 0.000 0.442 9 A N 4.352 127.221 122.820 0.081 0.000 2.342 9 A HA 0.946 5.261 4.320 -0.009 0.000 0.323 9 A C -0.929 176.688 177.584 0.055 0.000 1.125 9 A CA -0.274 51.780 52.037 0.028 0.000 0.785 9 A CB 1.645 20.684 19.000 0.065 0.000 1.221 9 A HN 1.810 nan 8.150 nan 0.000 0.463 10 V N 0.789 120.627 119.914 -0.126 0.000 2.760 10 V HA 0.759 4.873 4.120 -0.009 0.000 0.309 10 V C 0.306 176.357 176.094 -0.071 0.000 1.077 10 V CA -0.391 61.903 62.300 -0.009 0.000 0.910 10 V CB 0.950 32.724 31.823 -0.082 0.000 1.008 10 V HN 1.176 nan 8.190 nan 0.000 0.424 11 S N 1.974 117.759 115.700 0.141 0.000 2.641 11 S HA 0.195 4.660 4.470 -0.009 0.000 0.261 11 S C 0.991 175.675 174.600 0.140 0.000 1.257 11 S CA 0.361 58.663 58.200 0.170 0.000 0.983 11 S CB 1.031 64.522 63.200 0.485 0.000 0.990 11 S HN 0.943 nan 8.310 nan 0.000 0.572 12 Q N 0.878 120.754 119.800 0.127 0.000 2.224 12 Q HA -0.152 4.182 4.340 -0.009 0.000 0.203 12 Q C 0.925 177.000 176.000 0.126 0.000 0.970 12 Q CA 1.487 57.345 55.803 0.092 0.000 0.865 12 Q CB -0.352 28.417 28.738 0.052 0.000 0.922 12 Q HN 0.877 nan 8.270 nan 0.000 0.445 13 N N -0.412 118.396 118.700 0.179 0.000 2.322 13 N HA -0.021 4.713 4.740 -0.009 0.000 0.216 13 N C -0.078 175.640 175.510 0.346 0.000 1.144 13 N CA 0.184 53.368 53.050 0.224 0.000 0.830 13 N CB 0.456 39.086 38.487 0.238 0.000 1.034 13 N HN 0.179 nan 8.380 nan 0.000 0.484 14 M N -1.921 117.859 119.600 0.299 0.000 2.976 14 M HA -0.112 4.362 4.480 -0.009 0.000 0.209 14 M C 0.444 176.979 176.300 0.391 0.000 0.579 14 M CA 0.570 56.084 55.300 0.357 0.000 0.783 14 M CB -2.377 30.450 32.600 0.378 0.000 2.807 14 M HN 0.341 nan 8.290 nan 0.000 0.362 15 G N 1.166 110.113 108.800 0.245 0.000 2.432 15 G HA2 0.550 4.505 3.960 -0.009 0.000 0.257 15 G HA3 0.550 4.505 3.960 -0.009 0.000 0.257 15 G C 0.999 175.943 174.900 0.073 0.000 1.238 15 G CA -0.039 44.999 45.100 -0.105 0.000 0.838 15 G HN 0.731 nan 8.290 nan 0.000 0.547 16 I N -0.484 120.037 120.570 -0.082 0.000 4.526 16 I HA 0.560 4.724 4.170 -0.009 0.000 0.330 16 I C 0.626 176.623 176.117 -0.200 0.000 1.323 16 I CA -0.237 61.072 61.300 0.015 0.000 1.218 16 I CB 0.895 38.998 38.000 0.170 0.000 1.233 16 I HN 0.613 nan 8.210 nan 0.000 0.430 17 G N 1.421 110.046 108.800 -0.292 0.000 2.632 17 G HA2 0.504 4.458 3.960 -0.009 0.000 0.292 17 G HA3 0.504 4.458 3.960 -0.009 0.000 0.292 17 G C -2.068 172.658 174.900 -0.290 0.000 1.465 17 G CA -0.708 44.209 45.100 -0.306 0.000 0.824 17 G HN 0.107 nan 8.290 nan 0.000 0.509 18 K N 1.012 121.256 120.400 -0.259 0.000 2.652 18 K HA 0.325 4.639 4.320 -0.009 0.000 0.249 18 K C 0.005 176.519 176.600 -0.143 0.000 0.986 18 K CA -0.671 55.507 56.287 -0.182 0.000 0.867 18 K CB 0.560 32.958 32.500 -0.169 0.000 1.201 18 K HN 0.474 nan 8.250 nan 0.000 0.450 19 N N 2.879 121.521 118.700 -0.097 0.000 2.714 19 N HA -0.212 4.522 4.740 -0.009 0.000 0.252 19 N C 0.405 175.862 175.510 -0.088 0.000 1.014 19 N CA 1.732 54.737 53.050 -0.075 0.000 0.735 19 N CB -0.998 37.450 38.487 -0.065 0.000 0.924 19 N HN 1.134 nan 8.380 nan 0.000 0.540 20 G N -1.318 107.425 108.800 -0.097 0.000 2.143 20 G HA2 -0.284 3.671 3.960 -0.009 0.000 0.249 20 G HA3 -0.284 3.671 3.960 -0.009 0.000 0.249 20 G C -0.286 174.529 174.900 -0.142 0.000 0.981 20 G CA 0.596 45.640 45.100 -0.093 0.000 0.665 20 G HN 0.620 nan 8.290 nan 0.000 0.528 21 D N -1.024 119.260 120.400 -0.194 0.000 2.592 21 D HA 0.583 5.217 4.640 -0.009 0.000 0.263 21 D C 0.502 176.573 176.300 -0.382 0.000 1.132 21 D CA -0.673 53.171 54.000 -0.260 0.000 0.996 21 D CB 1.314 41.975 40.800 -0.233 0.000 1.442 21 D HN 0.067 nan 8.370 nan 0.000 0.486 22 L N 1.793 122.706 121.223 -0.517 0.000 2.397 22 L HA 0.190 4.524 4.340 -0.009 0.000 0.271 22 L C -1.320 174.964 176.870 -0.977 0.000 1.148 22 L CA -1.312 52.984 54.840 -0.906 0.000 0.825 22 L CB 0.792 42.198 42.059 -1.088 0.000 1.117 22 L HN 0.255 nan 8.230 nan 0.000 0.456 23 P HA -0.100 nan 4.420 nan 0.000 0.222 23 P C -0.802 176.086 177.300 -0.688 0.000 1.147 23 P CA 0.918 63.590 63.100 -0.714 0.000 0.790 23 P CB 0.148 31.583 31.700 -0.442 0.000 0.780 24 W N -1.899 118.982 121.300 -0.699 0.000 2.576 24 W HA 0.656 5.308 4.660 -0.013 0.000 0.360 24 W C -2.741 173.516 176.519 -0.436 0.000 1.109 24 W CA -3.112 53.631 57.345 -1.003 0.000 1.237 24 W CB -1.394 27.287 29.460 -1.299 0.000 1.369 24 W HN -0.366 nan 8.180 nan 0.000 0.609 25 P HA 0.124 nan 4.420 nan 0.000 0.270 25 P C -2.293 175.021 177.300 0.024 0.000 1.223 25 P CA -0.698 62.389 63.100 -0.020 0.000 0.785 25 P CB -0.128 31.604 31.700 0.052 0.000 0.923 26 P HA 0.015 nan 4.420 nan 0.000 0.261 26 P C -0.829 176.506 177.300 0.057 0.000 1.183 26 P CA 0.864 63.961 63.100 -0.005 0.000 0.761 26 P CB 0.093 31.764 31.700 -0.049 0.000 0.785 27 L N 4.775 126.048 121.223 0.084 0.000 2.301 27 L HA 0.381 4.715 4.340 -0.009 0.000 0.278 27 L C 1.477 178.421 176.870 0.123 0.000 1.022 27 L CA -0.545 54.334 54.840 0.066 0.000 0.854 27 L CB 1.240 43.247 42.059 -0.087 0.000 1.226 27 L HN 0.287 nan 8.230 nan 0.000 0.429 28 R N 0.844 121.427 120.500 0.138 0.000 2.075 28 R HA -0.092 4.242 4.340 -0.009 0.000 0.232 28 R C 1.680 178.117 176.300 0.228 0.000 1.126 28 R CA 1.316 57.523 56.100 0.179 0.000 0.963 28 R CB -0.054 30.325 30.300 0.132 0.000 0.858 28 R HN 0.569 nan 8.270 nan 0.000 0.435 29 N N 0.443 119.277 118.700 0.223 0.000 2.331 29 N HA -0.139 4.595 4.740 -0.009 0.000 0.180 29 N C 1.510 177.228 175.510 0.347 0.000 1.019 29 N CA 0.714 53.922 53.050 0.263 0.000 0.881 29 N CB -0.045 38.602 38.487 0.267 0.000 0.972 29 N HN 0.225 nan 8.380 nan 0.000 0.435 30 E N 0.425 120.811 120.200 0.310 0.000 2.072 30 E HA -0.127 4.218 4.350 -0.009 0.000 0.191 30 E C 1.591 178.411 176.600 0.366 0.000 0.985 30 E CA 0.592 57.158 56.400 0.276 0.000 0.801 30 E CB -0.211 29.367 29.700 -0.204 0.000 0.750 30 E HN 0.260 nan 8.360 nan 0.000 0.452 31 F N 1.705 121.753 119.950 0.163 0.000 2.186 31 F HA -0.049 4.470 4.527 -0.012 0.000 0.299 31 F C 2.359 178.283 175.800 0.207 0.000 1.090 31 F CA 1.174 59.275 58.000 0.168 0.000 1.307 31 F CB -0.138 38.910 39.000 0.079 0.000 1.019 31 F HN -0.093 nan 8.300 nan 0.000 0.489 32 R N -1.227 119.328 120.500 0.092 0.000 2.105 32 R HA -0.260 4.074 4.340 -0.009 0.000 0.239 32 R C 2.198 178.457 176.300 -0.069 0.000 1.135 32 R CA 2.031 58.105 56.100 -0.044 0.000 0.967 32 R CB -1.013 29.324 30.300 0.063 0.000 0.861 32 R HN 0.493 nan 8.270 nan 0.000 0.442 33 Y N 0.445 120.707 120.300 -0.063 0.000 2.145 33 Y HA -0.289 4.253 4.550 -0.012 0.000 0.286 33 Y C 2.083 177.849 175.900 -0.224 0.000 1.145 33 Y CA 1.705 59.709 58.100 -0.160 0.000 1.148 33 Y CB -0.459 37.907 38.460 -0.158 0.000 0.981 33 Y HN 0.027 nan 8.280 nan 0.000 0.507 34 F N 1.221 121.040 119.950 -0.219 0.000 2.120 34 F HA -0.320 4.199 4.527 -0.014 0.000 0.300 34 F C 2.266 177.713 175.800 -0.588 0.000 1.095 34 F CA 2.205 59.968 58.000 -0.394 0.000 1.249 34 F CB -0.541 38.363 39.000 -0.160 0.000 0.995 34 F HN 0.137 nan 8.300 nan 0.000 0.480 35 Q N 0.373 119.794 119.800 -0.631 0.000 2.050 35 Q HA -0.230 4.105 4.340 -0.009 0.000 0.202 35 Q C 2.471 178.089 176.000 -0.636 0.000 0.980 35 Q CA 1.914 57.313 55.803 -0.673 0.000 0.840 35 Q CB -0.691 27.720 28.738 -0.545 0.000 0.898 35 Q HN 0.514 nan 8.270 nan 0.000 0.424 36 R N -0.102 120.080 120.500 -0.530 0.000 2.083 36 R HA -0.119 4.215 4.340 -0.009 0.000 0.237 36 R C 2.214 178.147 176.300 -0.611 0.000 1.137 36 R CA 1.460 57.282 56.100 -0.463 0.000 0.951 36 R CB 0.003 30.101 30.300 -0.337 0.000 0.851 36 R HN 0.135 nan 8.270 nan 0.000 0.434 37 M N 0.339 119.402 119.600 -0.895 0.000 2.132 37 M HA -0.090 4.385 4.480 -0.009 0.000 0.263 37 M C 2.363 177.836 176.300 -1.379 0.000 1.065 37 M CA 2.201 56.849 55.300 -1.087 0.000 1.122 37 M CB -1.122 30.621 32.600 -1.428 0.000 1.365 37 M HN 0.344 nan 8.290 nan 0.000 0.411 38 T N -3.300 110.317 114.554 -1.560 0.000 2.985 38 T HA -0.009 4.335 4.350 -0.009 0.000 0.266 38 T C 1.691 175.891 174.700 -0.833 0.000 1.076 38 T CA 1.501 62.587 62.100 -1.691 0.000 1.135 38 T CB -0.583 67.387 68.868 -1.498 0.000 0.890 38 T HN 0.266 nan 8.240 nan 0.000 0.480 39 T N 1.991 116.175 114.554 -0.616 0.000 2.937 39 T HA 0.071 4.415 4.350 -0.009 0.000 0.260 39 T C 0.842 175.409 174.700 -0.222 0.000 1.051 39 T CA 0.674 62.574 62.100 -0.334 0.000 1.141 39 T CB -0.401 68.302 68.868 -0.274 0.000 0.879 39 T HN 0.431 nan 8.240 nan 0.000 0.459 40 T N 3.179 117.584 114.554 -0.247 0.000 2.784 40 T HA 0.292 4.637 4.350 -0.009 0.000 0.291 40 T C 0.077 174.746 174.700 -0.052 0.000 0.942 40 T CA -0.152 61.866 62.100 -0.138 0.000 1.161 40 T CB 0.616 69.395 68.868 -0.149 0.000 0.885 40 T HN 0.164 nan 8.240 nan 0.000 0.534 41 S N 2.140 117.826 115.700 -0.024 0.000 2.489 41 S HA 0.307 4.771 4.470 -0.009 0.000 0.291 41 S C 1.498 176.107 174.600 0.015 0.000 1.151 41 S CA -0.696 57.513 58.200 0.015 0.000 1.082 41 S CB 0.805 64.012 63.200 0.011 0.000 1.019 41 S HN 0.708 nan 8.310 nan 0.000 0.492 42 S N 3.376 119.095 115.700 0.032 0.000 2.453 42 S HA 0.064 4.529 4.470 -0.009 0.000 0.231 42 S C 0.464 175.073 174.600 0.015 0.000 1.005 42 S CA 0.149 58.365 58.200 0.026 0.000 0.949 42 S CB -0.311 62.913 63.200 0.041 0.000 0.774 42 S HN 0.518 nan 8.310 nan 0.000 0.510 43 V N 2.527 122.448 119.914 0.013 0.000 2.448 43 V HA 0.469 4.583 4.120 -0.009 0.000 0.295 43 V C -0.146 175.950 176.094 0.003 0.000 1.025 43 V CA -1.001 61.304 62.300 0.008 0.000 0.859 43 V CB 1.511 33.339 31.823 0.008 0.000 0.988 43 V HN 0.431 nan 8.190 nan 0.000 0.431 44 E N 3.745 123.945 120.200 0.001 0.000 2.383 44 E HA 0.479 4.823 4.350 -0.009 0.000 0.264 44 E C 1.108 177.707 176.600 -0.002 0.000 1.050 44 E CA 0.799 57.198 56.400 -0.002 0.000 0.896 44 E CB 0.986 30.684 29.700 -0.003 0.000 0.982 44 E HN 1.084 nan 8.360 nan 0.000 0.424 45 G N 2.832 111.630 108.800 -0.003 0.000 2.179 45 G HA2 -0.277 3.677 3.960 -0.009 0.000 0.260 45 G HA3 -0.277 3.677 3.960 -0.009 0.000 0.260 45 G C -0.072 174.827 174.900 -0.002 0.000 0.977 45 G CA 0.586 45.685 45.100 -0.003 0.000 0.641 45 G HN 0.518 nan 8.290 nan 0.000 0.533 46 K N -0.389 120.011 120.400 -0.001 0.000 2.350 46 K HA 0.649 4.963 4.320 -0.009 0.000 0.241 46 K C -0.152 176.450 176.600 0.003 0.000 0.994 46 K CA -0.770 55.518 56.287 0.001 0.000 0.839 46 K CB 1.679 34.181 32.500 0.003 0.000 1.244 46 K HN 0.222 nan 8.250 nan 0.000 0.443 47 Q N 0.824 120.629 119.800 0.008 0.000 2.351 47 Q HA 0.329 4.663 4.340 -0.009 0.000 0.273 47 Q C -0.828 175.194 176.000 0.036 0.000 1.077 47 Q CA -1.147 54.666 55.803 0.015 0.000 0.843 47 Q CB 1.696 30.442 28.738 0.015 0.000 1.367 47 Q HN 0.410 nan 8.270 nan 0.000 0.449 48 N N 1.009 119.742 118.700 0.055 0.000 2.503 48 N HA 0.244 4.978 4.740 -0.009 0.000 0.267 48 N C -0.914 174.668 175.510 0.121 0.000 1.214 48 N CA -0.260 52.860 53.050 0.117 0.000 0.959 48 N CB 0.509 39.113 38.487 0.195 0.000 1.142 48 N HN 0.369 nan 8.380 nan 0.000 0.455 49 L N 1.620 122.926 121.223 0.138 0.000 2.309 49 L HA 0.486 4.821 4.340 -0.009 0.000 0.282 49 L C -0.645 176.340 176.870 0.193 0.000 1.036 49 L CA -0.784 54.136 54.840 0.134 0.000 0.806 49 L CB 1.209 43.308 42.059 0.067 0.000 1.220 49 L HN 0.346 nan 8.230 nan 0.000 0.429 50 V N 3.333 123.363 119.914 0.194 0.000 2.483 50 V HA 0.617 4.732 4.120 -0.009 0.000 0.295 50 V C -0.118 176.088 176.094 0.187 0.000 1.035 50 V CA -0.613 61.820 62.300 0.221 0.000 0.896 50 V CB 1.311 33.264 31.823 0.216 0.000 0.986 50 V HN 0.691 nan 8.190 nan 0.000 0.447 51 I N 6.341 127.015 120.570 0.174 0.000 2.406 51 I HA 0.656 4.821 4.170 -0.009 0.000 0.290 51 I C -0.042 176.142 176.117 0.112 0.000 0.999 51 I CA -0.488 60.883 61.300 0.118 0.000 1.124 51 I CB 1.791 39.841 38.000 0.083 0.000 1.289 51 I HN 0.862 nan 8.210 nan 0.000 0.441 52 M N 4.293 123.948 119.600 0.092 0.000 2.531 52 M HA 0.711 5.185 4.480 -0.009 0.000 0.286 52 M C -0.390 175.941 176.300 0.051 0.000 1.232 52 M CA -0.672 54.672 55.300 0.075 0.000 0.877 52 M CB 1.910 34.597 32.600 0.145 0.000 1.726 52 M HN 0.490 nan 8.290 nan 0.000 0.463 53 G N 1.278 110.095 108.800 0.027 0.000 2.667 53 G HA2 0.173 4.127 3.960 -0.009 0.000 0.250 53 G HA3 0.173 4.127 3.960 -0.009 0.000 0.250 53 G C 0.252 175.216 174.900 0.107 0.000 1.212 53 G CA -0.349 44.779 45.100 0.046 0.000 0.874 53 G HN 1.049 nan 8.290 nan 0.000 0.561 54 K N -0.042 120.434 120.400 0.127 0.000 2.032 54 K HA -0.124 4.190 4.320 -0.009 0.000 0.209 54 K C 2.316 179.133 176.600 0.361 0.000 1.048 54 K CA 1.616 58.045 56.287 0.237 0.000 0.927 54 K CB -0.153 32.484 32.500 0.228 0.000 0.712 54 K HN 0.479 nan 8.250 nan 0.000 0.441 55 K N -0.478 120.066 120.400 0.239 0.000 2.148 55 K HA -0.056 4.258 4.320 -0.009 0.000 0.204 55 K C 2.052 178.753 176.600 0.168 0.000 1.050 55 K CA 1.602 58.019 56.287 0.216 0.000 0.942 55 K CB -0.002 32.566 32.500 0.113 0.000 0.724 55 K HN 0.171 nan 8.250 nan 0.000 0.446 56 T N 0.884 115.511 114.554 0.123 0.000 2.777 56 T HA -0.179 4.166 4.350 -0.009 0.000 0.266 56 T C 1.208 175.950 174.700 0.069 0.000 1.040 56 T CA 0.875 63.016 62.100 0.069 0.000 1.141 56 T CB -0.267 68.631 68.868 0.051 0.000 0.868 56 T HN 0.450 nan 8.240 nan 0.000 0.444 57 W N 1.474 122.724 121.300 -0.084 0.000 2.301 57 W HA -0.232 4.431 4.660 0.005 0.000 0.325 57 W C 1.442 177.791 176.519 -0.284 0.000 1.250 57 W CA 1.231 58.436 57.345 -0.234 0.000 1.261 57 W CB -0.741 28.479 29.460 -0.400 0.000 1.157 57 W HN 0.294 nan 8.180 nan 0.000 0.473 58 F N 1.586 121.545 119.950 0.015 0.000 2.604 58 F HA -0.169 4.351 4.527 -0.011 0.000 0.298 58 F C 2.803 178.508 175.800 -0.158 0.000 1.131 58 F CA 1.504 59.445 58.000 -0.099 0.000 1.457 58 F CB -0.571 38.460 39.000 0.053 0.000 1.095 58 F HN -0.112 nan 8.300 nan 0.000 0.574 59 S N -0.059 115.628 115.700 -0.022 0.000 2.522 59 S HA 0.040 4.504 4.470 -0.009 0.000 0.227 59 S C 0.628 175.114 174.600 -0.189 0.000 0.986 59 S CA -0.039 58.106 58.200 -0.092 0.000 0.929 59 S CB -0.804 62.345 63.200 -0.085 0.000 0.769 59 S HN 0.206 nan 8.310 nan 0.000 0.529 60 I N 2.966 123.362 120.570 -0.290 0.000 2.496 60 I HA 0.298 4.462 4.170 -0.009 0.000 0.285 60 I C -2.346 173.588 176.117 -0.305 0.000 1.080 60 I CA -2.572 58.528 61.300 -0.333 0.000 1.404 60 I CB 0.471 38.192 38.000 -0.466 0.000 1.403 60 I HN -0.020 nan 8.210 nan 0.000 0.539 61 P HA -0.058 nan 4.420 nan 0.000 0.264 61 P C 0.599 177.784 177.300 -0.192 0.000 1.183 61 P CA 0.192 63.182 63.100 -0.183 0.000 0.763 61 P CB 0.575 32.180 31.700 -0.159 0.000 0.807 62 E N 3.284 123.401 120.200 -0.138 0.000 2.085 62 E HA -0.276 4.069 4.350 -0.009 0.000 0.194 62 E C 1.587 178.128 176.600 -0.099 0.000 0.994 62 E CA 1.658 57.990 56.400 -0.113 0.000 0.801 62 E CB 0.016 29.690 29.700 -0.043 0.000 0.743 62 E HN 0.478 nan 8.360 nan 0.000 0.453 63 K N -0.098 120.256 120.400 -0.076 0.000 2.281 63 K HA -0.109 4.206 4.320 -0.009 0.000 0.203 63 K C 1.075 177.636 176.600 -0.066 0.000 1.046 63 K CA 1.557 57.811 56.287 -0.055 0.000 0.938 63 K CB -0.014 32.461 32.500 -0.042 0.000 0.737 63 K HN -0.024 nan 8.250 nan 0.000 0.458 64 N N 0.553 119.188 118.700 -0.108 0.000 2.235 64 N HA 0.094 4.829 4.740 -0.009 0.000 0.209 64 N C -0.767 174.651 175.510 -0.153 0.000 1.122 64 N CA -0.028 52.963 53.050 -0.098 0.000 0.845 64 N CB 0.662 39.097 38.487 -0.086 0.000 1.004 64 N HN 0.124 nan 8.380 nan 0.000 0.499 65 R N 1.362 121.727 120.500 -0.225 0.000 2.294 65 R HA 0.373 4.707 4.340 -0.009 0.000 0.319 65 R C -2.130 174.131 176.300 -0.064 0.000 0.984 65 R CA -1.367 54.517 56.100 -0.359 0.000 0.861 65 R CB 1.282 31.191 30.300 -0.651 0.000 1.104 65 R HN 0.062 nan 8.270 nan 0.000 0.451 66 P HA 0.089 nan 4.420 nan 0.000 0.276 66 P C -0.583 176.752 177.300 0.059 0.000 1.252 66 P CA -0.466 62.702 63.100 0.113 0.000 0.802 66 P CB 0.759 32.527 31.700 0.113 0.000 1.035 67 L N 1.210 122.493 121.223 0.101 0.000 2.534 67 L HA 0.072 4.406 4.340 -0.009 0.000 0.271 67 L C 1.396 178.326 176.870 0.100 0.000 1.178 67 L CA -0.080 54.824 54.840 0.106 0.000 0.907 67 L CB -0.379 41.769 42.059 0.149 0.000 1.164 67 L HN 0.383 nan 8.230 nan 0.000 0.482 68 K N 2.098 122.537 120.400 0.065 0.000 2.237 68 K HA 0.440 4.754 4.320 -0.009 0.000 0.270 68 K C 0.954 177.574 176.600 0.032 0.000 1.015 68 K CA -0.025 56.299 56.287 0.061 0.000 0.949 68 K CB 0.730 33.254 32.500 0.040 0.000 0.976 68 K HN 0.724 nan 8.250 nan 0.000 0.472 69 G N 1.279 110.104 108.800 0.041 0.000 2.184 69 G HA2 -0.309 3.646 3.960 -0.009 0.000 0.264 69 G HA3 -0.309 3.646 3.960 -0.009 0.000 0.264 69 G C -0.234 174.673 174.900 0.011 0.000 0.975 69 G CA 0.412 45.517 45.100 0.008 0.000 0.642 69 G HN 0.647 nan 8.290 nan 0.000 0.536 70 R N -0.979 119.555 120.500 0.056 0.000 2.795 70 R HA 0.696 5.031 4.340 -0.009 0.000 0.275 70 R C -0.067 176.337 176.300 0.173 0.000 0.981 70 R CA -1.024 55.123 56.100 0.079 0.000 0.917 70 R CB 1.517 31.847 30.300 0.050 0.000 1.202 70 R HN 0.163 nan 8.270 nan 0.000 0.469 71 I N 1.741 122.414 120.570 0.172 0.000 2.441 71 I HA 0.105 4.269 4.170 -0.009 0.000 0.287 71 I C -0.012 176.337 176.117 0.386 0.000 1.049 71 I CA 0.156 61.628 61.300 0.287 0.000 1.381 71 I CB 0.600 38.720 38.000 0.199 0.000 1.409 71 I HN 0.350 nan 8.210 nan 0.000 0.523 72 N N 7.667 126.711 118.700 0.574 0.000 2.444 72 N HA 0.429 5.163 4.740 -0.009 0.000 0.262 72 N C -1.183 174.424 175.510 0.162 0.000 0.974 72 N CA -0.545 52.664 53.050 0.265 0.000 0.933 72 N CB 2.256 40.839 38.487 0.160 0.000 1.137 72 N HN 0.408 nan 8.380 nan 0.000 0.498 73 L N 3.326 124.635 121.223 0.144 0.000 2.333 73 L HA 0.514 4.849 4.340 -0.009 0.000 0.280 73 L C -1.017 175.848 176.870 -0.008 0.000 1.004 73 L CA -0.718 54.181 54.840 0.098 0.000 0.820 73 L CB 1.460 43.597 42.059 0.131 0.000 1.247 73 L HN 0.130 nan 8.230 nan 0.000 0.416 74 V N 5.837 125.678 119.914 -0.122 0.000 2.472 74 V HA 0.388 4.502 4.120 -0.009 0.000 0.290 74 V C 0.073 176.129 176.094 -0.063 0.000 1.037 74 V CA -0.567 61.647 62.300 -0.143 0.000 0.908 74 V CB 1.667 33.266 31.823 -0.375 0.000 0.985 74 V HN 0.598 nan 8.190 nan 0.000 0.454 75 L N 3.974 125.184 121.223 -0.022 0.000 2.275 75 L HA 0.740 5.075 4.340 -0.009 0.000 0.288 75 L C 0.088 176.962 176.870 0.006 0.000 1.046 75 L CA 0.205 55.042 54.840 -0.005 0.000 0.805 75 L CB 1.528 43.589 42.059 0.003 0.000 1.193 75 L HN 0.747 nan 8.230 nan 0.000 0.426 76 S N 2.100 117.802 115.700 0.004 0.000 2.579 76 S HA 0.358 4.823 4.470 -0.009 0.000 0.290 76 S C 0.069 174.675 174.600 0.010 0.000 1.123 76 S CA -0.720 57.490 58.200 0.017 0.000 0.894 76 S CB 1.464 64.681 63.200 0.029 0.000 1.095 76 S HN 0.719 nan 8.310 nan 0.000 0.450 77 R N 1.828 122.336 120.500 0.013 0.000 2.223 77 R HA 0.187 4.521 4.340 -0.009 0.000 0.198 77 R C 1.330 177.636 176.300 0.010 0.000 0.984 77 R CA 0.534 56.639 56.100 0.009 0.000 1.018 77 R CB 0.137 30.442 30.300 0.008 0.000 0.945 77 R HN 0.676 nan 8.270 nan 0.000 0.479 78 E N 0.595 120.804 120.200 0.015 0.000 2.122 78 E HA 0.031 4.375 4.350 -0.009 0.000 0.190 78 E C 0.338 176.947 176.600 0.014 0.000 0.977 78 E CA 0.312 56.720 56.400 0.014 0.000 0.820 78 E CB 0.238 29.947 29.700 0.015 0.000 0.770 78 E HN 0.148 nan 8.360 nan 0.000 0.462 79 L N 1.457 122.692 121.223 0.021 0.000 2.452 79 L HA 0.056 4.391 4.340 -0.009 0.000 0.267 79 L C 1.226 178.099 176.870 0.005 0.000 1.188 79 L CA -0.032 54.820 54.840 0.020 0.000 0.821 79 L CB 0.515 42.590 42.059 0.027 0.000 1.102 79 L HN -0.049 nan 8.230 nan 0.000 0.470 80 K N 1.268 121.669 120.400 0.001 0.000 2.373 80 K HA 0.171 4.485 4.320 -0.009 0.000 0.200 80 K C -0.182 176.412 176.600 -0.011 0.000 1.054 80 K CA 0.241 56.526 56.287 -0.003 0.000 1.065 80 K CB 0.732 33.231 32.500 -0.001 0.000 0.886 80 K HN 0.740 nan 8.250 nan 0.000 0.546 81 E N -0.093 120.094 120.200 -0.021 0.000 2.430 81 E HA 0.422 4.766 4.350 -0.009 0.000 0.279 81 E C -3.015 173.540 176.600 -0.076 0.000 1.003 81 E CA -2.355 54.021 56.400 -0.040 0.000 0.801 81 E CB 1.477 31.157 29.700 -0.034 0.000 1.313 81 E HN -0.322 nan 8.360 nan 0.000 0.459 82 P HA 0.160 nan 4.420 nan 0.000 0.268 82 P C -2.380 174.789 177.300 -0.219 0.000 1.204 82 P CA -0.605 62.362 63.100 -0.222 0.000 0.768 82 P CB -0.159 31.384 31.700 -0.261 0.000 0.842 83 P HA 0.014 nan 4.420 nan 0.000 0.271 83 P C -0.335 176.902 177.300 -0.105 0.000 1.244 83 P CA -0.245 62.762 63.100 -0.154 0.000 0.793 83 P CB 0.222 31.743 31.700 -0.298 0.000 0.984 84 Q N 0.610 120.460 119.800 0.084 0.000 2.339 84 Q HA 0.133 4.468 4.340 -0.009 0.000 0.308 84 Q C 1.021 177.131 176.000 0.183 0.000 1.097 84 Q CA 1.272 57.140 55.803 0.108 0.000 1.007 84 Q CB -0.944 27.880 28.738 0.142 0.000 1.051 84 Q HN 0.798 nan 8.270 nan 0.000 0.381 85 G N 2.212 111.062 108.800 0.083 0.000 2.241 85 G HA2 -0.308 3.646 3.960 -0.009 0.000 0.244 85 G HA3 -0.308 3.646 3.960 -0.009 0.000 0.244 85 G C 0.154 175.039 174.900 -0.026 0.000 0.998 85 G CA -0.013 45.158 45.100 0.119 0.000 0.621 85 G HN 1.006 nan 8.290 nan 0.000 0.519 86 A N -0.085 122.538 122.820 -0.329 0.000 2.304 86 A HA 0.686 5.001 4.320 -0.009 0.000 0.271 86 A C 1.125 178.354 177.584 -0.591 0.000 1.091 86 A CA 0.579 52.144 52.037 -0.788 0.000 0.812 86 A CB 0.268 18.470 19.000 -1.330 0.000 1.056 86 A HN 0.378 nan 8.150 nan 0.000 0.489 87 H N 0.218 119.121 119.070 -0.279 0.000 2.418 87 H HA 0.245 4.796 4.556 -0.009 0.000 0.300 87 H C -0.516 174.340 175.328 -0.786 0.000 1.041 87 H CA 0.965 56.755 56.048 -0.431 0.000 1.364 87 H CB 0.042 29.649 29.762 -0.257 0.000 1.439 87 H HN 0.563 nan 8.280 nan 0.000 0.540 88 F N -0.279 119.650 119.950 -0.035 0.000 2.613 88 F HA 0.428 4.950 4.527 -0.010 0.000 0.314 88 F C -0.759 174.970 175.800 -0.118 0.000 1.075 88 F CA -1.155 56.815 58.000 -0.050 0.000 0.945 88 F CB 2.373 41.367 39.000 -0.011 0.000 1.310 88 F HN -0.196 nan 8.300 nan 0.000 0.467 89 L N 1.197 122.483 121.223 0.105 0.000 2.436 89 L HA 0.825 5.159 4.340 -0.009 0.000 0.268 89 L C -1.130 175.766 176.870 0.042 0.000 0.974 89 L CA 0.051 54.897 54.840 0.009 0.000 0.826 89 L CB 2.024 44.058 42.059 -0.042 0.000 1.291 89 L HN 0.505 nan 8.230 nan 0.000 0.406 90 S N 2.294 118.005 115.700 0.017 0.000 2.570 90 S HA 0.511 4.975 4.470 -0.009 0.000 0.286 90 S C 0.344 174.945 174.600 0.002 0.000 1.099 90 S CA -0.528 57.679 58.200 0.013 0.000 0.913 90 S CB 2.059 65.263 63.200 0.006 0.000 1.085 90 S HN 0.787 nan 8.310 nan 0.000 0.480 91 R N 0.474 120.974 120.500 0.000 0.000 2.240 91 R HA 0.262 4.596 4.340 -0.009 0.000 0.203 91 R C 0.531 176.829 176.300 -0.005 0.000 1.011 91 R CA 0.693 56.792 56.100 -0.001 0.000 1.007 91 R CB -0.059 30.241 30.300 0.000 0.000 0.911 91 R HN 0.494 nan 8.270 nan 0.000 0.468 92 S N -1.761 113.933 115.700 -0.010 0.000 2.615 92 S HA 0.227 4.692 4.470 -0.009 0.000 0.269 92 S C 0.188 174.773 174.600 -0.025 0.000 1.161 92 S CA -0.882 57.307 58.200 -0.018 0.000 0.817 92 S CB 0.964 64.149 63.200 -0.025 0.000 1.131 92 S HN 0.028 nan 8.310 nan 0.000 0.467 93 L N 1.300 122.501 121.223 -0.036 0.000 2.017 93 L HA 0.048 4.383 4.340 -0.009 0.000 0.208 93 L C 1.849 178.680 176.870 -0.064 0.000 1.073 93 L CA 2.300 57.113 54.840 -0.045 0.000 0.745 93 L CB -1.087 40.939 42.059 -0.055 0.000 0.894 93 L HN 0.839 nan 8.230 nan 0.000 0.432 94 D N -0.180 120.164 120.400 -0.094 0.000 2.123 94 D HA -0.196 4.438 4.640 -0.009 0.000 0.196 94 D C 1.775 178.049 176.300 -0.043 0.000 0.992 94 D CA 1.555 55.502 54.000 -0.088 0.000 0.833 94 D CB -0.275 40.471 40.800 -0.089 0.000 0.954 94 D HN 0.427 nan 8.370 nan 0.000 0.455 95 D N 0.485 120.865 120.400 -0.035 0.000 2.144 95 D HA -0.103 4.532 4.640 -0.009 0.000 0.199 95 D C 2.019 178.301 176.300 -0.029 0.000 0.984 95 D CA 1.282 55.267 54.000 -0.025 0.000 0.834 95 D CB -0.356 40.434 40.800 -0.017 0.000 0.955 95 D HN 0.167 nan 8.370 nan 0.000 0.465 96 A N 0.710 123.513 122.820 -0.028 0.000 1.877 96 A HA -0.116 4.199 4.320 -0.009 0.000 0.216 96 A C 2.386 179.944 177.584 -0.043 0.000 1.186 96 A CA 0.976 52.992 52.037 -0.034 0.000 0.620 96 A CB -0.824 18.166 19.000 -0.016 0.000 0.822 96 A HN 0.204 nan 8.150 nan 0.000 0.443 97 L N -0.626 120.584 121.223 -0.023 0.000 2.017 97 L HA -0.229 4.105 4.340 -0.009 0.000 0.208 97 L C 2.586 179.444 176.870 -0.019 0.000 1.073 97 L CA 1.833 56.667 54.840 -0.010 0.000 0.745 97 L CB -0.620 41.459 42.059 0.033 0.000 0.894 97 L HN 0.346 nan 8.230 nan 0.000 0.432 98 K N 0.280 120.669 120.400 -0.018 0.000 2.074 98 K HA -0.224 4.090 4.320 -0.009 0.000 0.209 98 K C 2.152 178.727 176.600 -0.041 0.000 1.048 98 K CA 1.415 57.690 56.287 -0.021 0.000 0.926 98 K CB -0.388 32.103 32.500 -0.016 0.000 0.713 98 K HN 0.266 nan 8.250 nan 0.000 0.444 99 L N 1.077 122.263 121.223 -0.061 0.000 2.127 99 L HA -0.208 4.127 4.340 -0.009 0.000 0.211 99 L C 2.025 178.814 176.870 -0.136 0.000 1.089 99 L CA 1.328 56.106 54.840 -0.103 0.000 0.757 99 L CB -0.323 41.655 42.059 -0.136 0.000 0.899 99 L HN 0.225 nan 8.230 nan 0.000 0.434 100 T N -0.449 114.036 114.554 -0.115 0.000 3.007 100 T HA -0.100 4.244 4.350 -0.009 0.000 0.270 100 T C 1.470 176.125 174.700 -0.076 0.000 1.107 100 T CA 1.037 63.072 62.100 -0.109 0.000 1.118 100 T CB -0.056 68.765 68.868 -0.078 0.000 0.889 100 T HN 0.452 nan 8.240 nan 0.000 0.506 101 E N 0.598 120.764 120.200 -0.057 0.000 2.385 101 E HA 0.081 4.426 4.350 -0.009 0.000 0.194 101 E C 0.872 177.448 176.600 -0.040 0.000 1.013 101 E CA 0.168 56.544 56.400 -0.039 0.000 0.866 101 E CB -0.075 29.611 29.700 -0.024 0.000 0.832 101 E HN 0.454 nan 8.360 nan 0.000 0.500 102 Q N 1.616 121.385 119.800 -0.051 0.000 2.479 102 Q HA 0.006 4.341 4.340 -0.009 0.000 0.267 102 Q C -1.333 174.646 176.000 -0.035 0.000 1.071 102 Q CA -1.177 54.601 55.803 -0.041 0.000 0.935 102 Q CB -0.300 28.410 28.738 -0.046 0.000 1.295 102 Q HN -0.028 nan 8.270 nan 0.000 0.476 103 P HA -0.233 nan 4.420 nan 0.000 0.216 103 P C 0.745 178.039 177.300 -0.010 0.000 1.153 103 P CA 1.835 64.928 63.100 -0.011 0.000 0.858 103 P CB 0.088 31.787 31.700 -0.002 0.000 0.789 104 E N -0.594 119.603 120.200 -0.005 0.000 2.333 104 E HA -0.099 4.245 4.350 -0.009 0.000 0.198 104 E C 1.792 178.381 176.600 -0.019 0.000 1.007 104 E CA 0.879 57.288 56.400 0.015 0.000 0.845 104 E CB -0.580 29.165 29.700 0.074 0.000 0.766 104 E HN 0.285 nan 8.360 nan 0.000 0.507 105 L N -0.889 120.290 121.223 -0.073 0.000 3.076 105 L HA 0.334 4.668 4.340 -0.009 0.000 0.271 105 L C 2.155 178.981 176.870 -0.075 0.000 1.152 105 L CA 0.432 55.205 54.840 -0.112 0.000 0.996 105 L CB 0.204 42.115 42.059 -0.246 0.000 1.453 105 L HN 0.171 nan 8.230 nan 0.000 0.571 106 A N 1.666 124.452 122.820 -0.056 0.000 1.978 106 A HA -0.207 4.107 4.320 -0.009 0.000 0.220 106 A C 1.647 179.214 177.584 -0.028 0.000 1.170 106 A CA 2.191 54.204 52.037 -0.040 0.000 0.636 106 A CB -0.462 18.520 19.000 -0.030 0.000 0.810 106 A HN 0.658 nan 8.150 nan 0.000 0.448 107 N N -1.577 117.110 118.700 -0.022 0.000 2.205 107 N HA 0.079 4.813 4.740 -0.009 0.000 0.201 107 N C 0.824 176.327 175.510 -0.011 0.000 1.128 107 N CA 0.368 53.410 53.050 -0.014 0.000 0.867 107 N CB 0.087 38.569 38.487 -0.009 0.000 0.996 107 N HN 0.480 nan 8.380 nan 0.000 0.503 108 K N -0.023 120.368 120.400 -0.016 0.000 2.348 108 K HA 0.240 4.555 4.320 -0.009 0.000 0.194 108 K C -0.144 176.451 176.600 -0.009 0.000 1.052 108 K CA 0.157 56.438 56.287 -0.009 0.000 1.004 108 K CB 1.193 33.690 32.500 -0.004 0.000 0.873 108 K HN -0.064 nan 8.250 nan 0.000 0.523 109 V N 2.468 122.371 119.914 -0.018 0.000 2.383 109 V HA 0.019 4.133 4.120 -0.009 0.000 0.275 109 V C 0.343 176.432 176.094 -0.007 0.000 1.036 109 V CA -0.231 62.061 62.300 -0.013 0.000 0.889 109 V CB 1.335 33.138 31.823 -0.033 0.000 0.985 109 V HN 0.132 nan 8.190 nan 0.000 0.459 110 D N 4.172 124.577 120.400 0.008 0.000 2.230 110 D HA 0.174 4.808 4.640 -0.009 0.000 0.274 110 D C 0.776 177.072 176.300 -0.007 0.000 1.222 110 D CA 0.525 54.529 54.000 0.007 0.000 0.943 110 D CB 0.177 40.989 40.800 0.020 0.000 0.920 110 D HN 0.426 nan 8.370 nan 0.000 0.300 111 M N 0.833 120.439 119.600 0.010 0.000 2.242 111 M HA 0.221 4.695 4.480 -0.009 0.000 0.344 111 M C -0.246 176.001 176.300 -0.089 0.000 1.140 111 M CA -0.634 54.617 55.300 -0.081 0.000 1.160 111 M CB 1.989 34.560 32.600 -0.049 0.000 1.491 111 M HN 0.051 nan 8.290 nan 0.000 0.459 112 V N 3.121 122.901 119.914 -0.222 0.000 2.435 112 V HA 0.484 4.598 4.120 -0.009 0.000 0.290 112 V C -2.018 173.893 176.094 -0.304 0.000 1.030 112 V CA -0.382 61.838 62.300 -0.134 0.000 0.881 112 V CB 0.981 32.773 31.823 -0.051 0.000 0.983 112 V HN 0.851 nan 8.190 nan 0.000 0.445 113 W N 6.032 127.337 121.300 0.008 0.000 2.362 113 W HA 0.633 5.291 4.660 -0.003 0.000 0.316 113 W C -0.170 176.405 176.519 0.093 0.000 1.024 113 W CA -0.613 56.749 57.345 0.029 0.000 1.270 113 W CB 1.540 30.967 29.460 -0.056 0.000 1.273 113 W HN 0.457 nan 8.180 nan 0.000 0.424 114 I N 4.702 125.464 120.570 0.320 0.000 2.396 114 I HA 0.049 4.214 4.170 -0.009 0.000 0.289 114 I C 1.049 177.396 176.117 0.383 0.000 1.056 114 I CA -0.191 61.272 61.300 0.272 0.000 1.365 114 I CB 0.691 38.826 38.000 0.225 0.000 1.407 114 I HN 0.408 nan 8.210 nan 0.000 0.509 115 V N 2.859 122.927 119.914 0.256 0.000 3.276 115 V HA 0.742 4.856 4.120 -0.009 0.000 0.319 115 V C 0.486 176.613 176.094 0.055 0.000 1.427 115 V CA 0.247 62.752 62.300 0.342 0.000 1.102 115 V CB -0.480 31.618 31.823 0.458 0.000 1.020 115 V HN 1.034 nan 8.190 nan 0.000 0.456 116 G N -0.700 107.844 108.800 -0.426 0.000 2.384 116 G HA2 0.387 4.341 3.960 -0.009 0.000 0.668 116 G HA3 0.387 4.341 3.960 -0.009 0.000 0.668 116 G C -0.005 174.696 174.900 -0.333 0.000 1.280 116 G CA -0.109 44.502 45.100 -0.815 0.000 0.992 116 G HN 1.098 nan 8.290 nan 0.000 0.512 117 G N -1.238 107.443 108.800 -0.199 0.000 2.773 117 G HA2 0.565 4.519 3.960 -0.009 0.000 0.186 117 G HA3 0.565 4.519 3.960 -0.009 0.000 0.186 117 G C 1.580 176.452 174.900 -0.046 0.000 1.411 117 G CA 1.265 46.295 45.100 -0.118 0.000 1.054 117 G HN 1.458 nan 8.290 nan 0.000 0.579 118 S N 0.159 115.960 115.700 0.168 0.000 2.359 118 S HA -0.225 4.240 4.470 -0.009 0.000 0.223 118 S C 2.796 177.484 174.600 0.148 0.000 1.039 118 S CA 2.370 60.722 58.200 0.252 0.000 1.042 118 S CB -0.589 62.726 63.200 0.192 0.000 0.915 118 S HN 0.777 nan 8.310 nan 0.000 0.439 119 S N 1.195 116.942 115.700 0.078 0.000 2.402 119 S HA -0.035 4.429 4.470 -0.009 0.000 0.229 119 S C 1.846 176.464 174.600 0.031 0.000 1.021 119 S CA 1.070 59.299 58.200 0.048 0.000 0.974 119 S CB -0.638 62.584 63.200 0.036 0.000 0.800 119 S HN 0.294 nan 8.310 nan 0.000 0.484 120 V N 0.696 120.605 119.914 -0.008 0.000 2.379 120 V HA -0.104 4.011 4.120 -0.009 0.000 0.245 120 V C 2.223 178.339 176.094 0.037 0.000 1.044 120 V CA 1.608 63.891 62.300 -0.028 0.000 1.036 120 V CB -1.222 30.539 31.823 -0.104 0.000 0.664 120 V HN 0.510 nan 8.190 nan 0.000 0.453 121 Y N 0.734 121.077 120.300 0.072 0.000 2.081 121 Y HA -0.339 4.205 4.550 -0.011 0.000 0.280 121 Y C 2.734 178.600 175.900 -0.057 0.000 1.163 121 Y CA 2.138 60.257 58.100 0.033 0.000 1.135 121 Y CB -0.215 38.245 38.460 0.001 0.000 0.970 121 Y HN 0.146 nan 8.280 nan 0.000 0.498 122 K N 0.695 121.149 120.400 0.090 0.000 2.057 122 K HA -0.260 4.054 4.320 -0.009 0.000 0.207 122 K C 2.059 178.687 176.600 0.046 0.000 1.049 122 K CA 1.804 58.097 56.287 0.010 0.000 0.931 122 K CB -0.183 32.318 32.500 0.002 0.000 0.714 122 K HN 0.364 nan 8.250 nan 0.000 0.440 123 E N -0.100 120.131 120.200 0.052 0.000 2.047 123 E HA -0.183 4.161 4.350 -0.009 0.000 0.191 123 E C 1.832 178.483 176.600 0.086 0.000 0.987 123 E CA 1.037 57.462 56.400 0.043 0.000 0.799 123 E CB -0.150 29.554 29.700 0.006 0.000 0.752 123 E HN 0.420 nan 8.360 nan 0.000 0.449 124 A N 0.889 123.779 122.820 0.116 0.000 1.908 124 A HA -0.216 4.098 4.320 -0.009 0.000 0.218 124 A C 2.176 179.898 177.584 0.230 0.000 1.181 124 A CA 1.920 54.071 52.037 0.189 0.000 0.627 124 A CB -0.564 18.557 19.000 0.203 0.000 0.818 124 A HN 0.329 nan 8.150 nan 0.000 0.445 125 M N -0.714 119.002 119.600 0.193 0.000 2.394 125 M HA -0.049 4.425 4.480 -0.009 0.000 0.264 125 M C 1.052 177.506 176.300 0.258 0.000 1.073 125 M CA 0.837 56.285 55.300 0.246 0.000 1.111 125 M CB -0.146 32.507 32.600 0.088 0.000 1.401 125 M HN 0.295 nan 8.290 nan 0.000 0.448 126 N N -0.948 117.858 118.700 0.176 0.000 2.236 126 N HA 0.021 4.755 4.740 -0.009 0.000 0.196 126 N C -0.139 175.467 175.510 0.160 0.000 1.114 126 N CA 0.228 53.358 53.050 0.133 0.000 0.859 126 N CB 0.014 38.553 38.487 0.088 0.000 0.982 126 N HN 0.413 nan 8.380 nan 0.000 0.493 127 H N 1.724 120.831 119.070 0.061 0.000 2.800 127 H HA 0.164 4.715 4.556 -0.010 0.000 0.291 127 H C -2.144 173.205 175.328 0.036 0.000 1.076 127 H CA -1.757 54.318 56.048 0.045 0.000 1.452 127 H CB 0.853 30.646 29.762 0.051 0.000 1.461 127 H HN -0.068 nan 8.280 nan 0.000 0.488 128 P HA 0.061 nan 4.420 nan 0.000 0.266 128 P C -0.008 177.123 177.300 -0.281 0.000 1.193 128 P CA 0.820 63.847 63.100 -0.122 0.000 0.770 128 P CB 0.711 32.380 31.700 -0.053 0.000 0.836 129 G N 0.376 109.084 108.800 -0.154 0.000 2.331 129 G HA2 0.015 3.969 3.960 -0.009 0.000 0.402 129 G HA3 0.015 3.969 3.960 -0.009 0.000 0.402 129 G C -1.638 173.256 174.900 -0.010 0.000 1.275 129 G CA -0.835 44.196 45.100 -0.114 0.000 1.003 129 G HN 0.703 nan 8.290 nan 0.000 0.500 130 H N -0.286 118.731 119.070 -0.088 0.000 2.668 130 H HA 0.778 5.329 4.556 -0.009 0.000 0.303 130 H C -0.476 174.840 175.328 -0.020 0.000 1.074 130 H CA -0.228 55.792 56.048 -0.046 0.000 1.406 130 H CB 1.054 30.797 29.762 -0.033 0.000 1.442 130 H HN 1.022 nan 8.280 nan 0.000 0.482 131 L N 4.587 125.871 121.223 0.101 0.000 2.472 131 L HA 0.475 4.809 4.340 -0.009 0.000 0.260 131 L C -1.606 175.346 176.870 0.137 0.000 0.963 131 L CA -0.537 54.334 54.840 0.051 0.000 0.829 131 L CB 1.777 43.927 42.059 0.152 0.000 1.348 131 L HN 0.623 nan 8.230 nan 0.000 0.408 132 K N 4.147 124.581 120.400 0.057 0.000 2.259 132 K HA 0.717 5.032 4.320 -0.009 0.000 0.249 132 K C -1.679 174.991 176.600 0.116 0.000 0.942 132 K CA -0.955 55.368 56.287 0.060 0.000 0.816 132 K CB 2.026 34.478 32.500 -0.080 0.000 1.155 132 K HN 0.323 nan 8.250 nan 0.000 0.428 133 L N 2.770 124.029 121.223 0.059 0.000 2.333 133 L HA 0.455 4.790 4.340 -0.009 0.000 0.280 133 L C -0.879 176.031 176.870 0.066 0.000 1.004 133 L CA -0.452 54.468 54.840 0.134 0.000 0.820 133 L CB 0.539 42.596 42.059 -0.004 0.000 1.247 133 L HN 0.486 nan 8.230 nan 0.000 0.416 134 F N 3.179 123.260 119.950 0.219 0.000 2.361 134 F HA 0.551 5.074 4.527 -0.008 0.000 0.364 134 F C 0.252 176.190 175.800 0.229 0.000 1.120 134 F CA -0.739 57.416 58.000 0.260 0.000 1.102 134 F CB 1.502 40.711 39.000 0.348 0.000 1.183 134 F HN 0.027 nan 8.300 nan 0.000 0.476 135 V N 2.763 122.868 119.914 0.319 0.000 2.487 135 V HA 0.411 4.525 4.120 -0.009 0.000 0.298 135 V C -0.204 176.009 176.094 0.197 0.000 1.028 135 V CA -0.716 61.672 62.300 0.147 0.000 0.860 135 V CB 2.063 33.927 31.823 0.068 0.000 0.991 135 V HN 0.689 nan 8.190 nan 0.000 0.427 136 T N 5.643 120.282 114.554 0.143 0.000 2.744 136 T HA 0.405 4.749 4.350 -0.009 0.000 0.291 136 T C 0.052 174.710 174.700 -0.069 0.000 0.957 136 T CA -0.615 61.543 62.100 0.096 0.000 1.002 136 T CB 0.489 69.423 68.868 0.111 0.000 0.919 136 T HN 0.388 nan 8.240 nan 0.000 0.468 137 R N 3.500 123.961 120.500 -0.064 0.000 2.205 137 R HA 0.306 4.641 4.340 -0.009 0.000 0.342 137 R C -0.264 175.960 176.300 -0.127 0.000 1.058 137 R CA -0.549 55.501 56.100 -0.083 0.000 0.904 137 R CB 0.435 30.718 30.300 -0.029 0.000 1.089 137 R HN 0.534 nan 8.270 nan 0.000 0.471 138 I N 4.888 125.319 120.570 -0.230 0.000 2.337 138 I HA 0.152 4.316 4.170 -0.009 0.000 0.291 138 I C 1.190 177.262 176.117 -0.074 0.000 1.046 138 I CA -0.132 61.008 61.300 -0.267 0.000 1.324 138 I CB 0.890 38.478 38.000 -0.686 0.000 1.409 138 I HN 0.449 nan 8.210 nan 0.000 0.494 139 M N 6.461 126.049 119.600 -0.020 0.000 3.310 139 M HA 0.203 4.678 4.480 -0.009 0.000 0.233 139 M C -0.073 176.229 176.300 0.003 0.000 1.267 139 M CA 0.211 55.508 55.300 -0.006 0.000 1.301 139 M CB -0.198 32.387 32.600 -0.024 0.000 1.186 139 M HN 0.560 nan 8.290 nan 0.000 0.515 140 Q N -0.695 119.121 119.800 0.026 0.000 2.501 140 Q HA 0.348 4.682 4.340 -0.009 0.000 0.288 140 Q C -1.353 174.590 176.000 -0.095 0.000 1.051 140 Q CA -1.083 54.664 55.803 -0.092 0.000 0.788 140 Q CB 2.369 30.959 28.738 -0.248 0.000 1.469 140 Q HN 0.097 nan 8.270 nan 0.000 0.416 141 D N 0.711 120.991 120.400 -0.200 0.000 2.304 141 D HA 0.445 5.079 4.640 -0.009 0.000 0.250 141 D C -1.144 174.967 176.300 -0.314 0.000 1.107 141 D CA 0.499 54.437 54.000 -0.104 0.000 0.885 141 D CB 0.548 41.315 40.800 -0.055 0.000 1.192 141 D HN 0.183 nan 8.370 nan 0.000 0.436 142 F N 0.349 120.380 119.950 0.134 0.000 2.569 142 F HA 0.154 4.678 4.527 -0.005 0.000 0.312 142 F C 0.650 176.502 175.800 0.087 0.000 1.109 142 F CA -1.014 57.063 58.000 0.129 0.000 0.919 142 F CB 1.577 40.708 39.000 0.219 0.000 1.211 142 F HN 0.144 nan 8.300 nan 0.000 0.446 143 E N 1.954 122.297 120.200 0.237 0.000 2.415 143 E HA 0.343 4.688 4.350 -0.009 0.000 0.263 143 E C -0.975 175.670 176.600 0.075 0.000 0.995 143 E CA 0.424 56.909 56.400 0.142 0.000 0.915 143 E CB 0.614 30.374 29.700 0.101 0.000 0.951 143 E HN 0.618 nan 8.360 nan 0.000 0.449 144 S N 2.554 118.268 115.700 0.023 0.000 2.588 144 S HA 0.175 4.640 4.470 -0.009 0.000 0.275 144 S C -0.800 173.701 174.600 -0.165 0.000 1.130 144 S CA -0.730 57.352 58.200 -0.197 0.000 0.855 144 S CB 1.424 64.327 63.200 -0.494 0.000 1.116 144 S HN 0.731 nan 8.310 nan 0.000 0.472 145 D N -0.483 119.788 120.400 -0.215 0.000 2.527 145 D HA 0.171 4.805 4.640 -0.009 0.000 0.224 145 D C 0.082 176.365 176.300 -0.028 0.000 1.217 145 D CA 0.020 54.012 54.000 -0.013 0.000 0.819 145 D CB 0.492 41.309 40.800 0.028 0.000 1.061 145 D HN 0.356 nan 8.370 nan 0.000 0.515 146 T N -0.577 113.779 114.554 -0.330 0.000 2.912 146 T HA 0.616 4.960 4.350 -0.009 0.000 0.299 146 T C -1.918 172.549 174.700 -0.389 0.000 1.052 146 T CA -0.537 61.495 62.100 -0.112 0.000 0.996 146 T CB 0.797 69.656 68.868 -0.015 0.000 1.070 146 T HN -0.085 nan 8.240 nan 0.000 0.465 147 F N 2.516 122.549 119.950 0.138 0.000 2.577 147 F HA 0.639 5.162 4.527 -0.006 0.000 0.318 147 F C -0.335 175.603 175.800 0.231 0.000 1.065 147 F CA -1.274 56.828 58.000 0.170 0.000 0.929 147 F CB 1.348 40.421 39.000 0.121 0.000 1.237 147 F HN 0.529 nan 8.300 nan 0.000 0.468 148 F N 4.182 124.266 119.950 0.222 0.000 2.471 148 F HA 0.443 4.965 4.527 -0.008 0.000 0.353 148 F C -2.057 173.808 175.800 0.109 0.000 1.113 148 F CA -2.340 55.724 58.000 0.107 0.000 1.262 148 F CB 0.382 39.371 39.000 -0.017 0.000 1.146 148 F HN 0.202 nan 8.300 nan 0.000 0.578 149 P HA 0.042 nan 4.420 nan 0.000 0.274 149 P C -1.083 176.056 177.300 -0.270 0.000 1.246 149 P CA -0.482 62.439 63.100 -0.297 0.000 0.795 149 P CB 0.361 31.851 31.700 -0.350 0.000 1.006 150 E N 0.859 120.990 120.200 -0.115 0.000 2.465 150 E HA 0.002 4.347 4.350 -0.009 0.000 0.260 150 E C -0.500 176.044 176.600 -0.092 0.000 0.980 150 E CA 0.017 56.382 56.400 -0.058 0.000 0.927 150 E CB -0.029 29.659 29.700 -0.020 0.000 0.934 150 E HN 0.272 nan 8.360 nan 0.000 0.459 151 I N 4.445 124.972 120.570 -0.071 0.000 2.301 151 I HA 0.019 4.184 4.170 -0.009 0.000 0.292 151 I C 0.154 176.288 176.117 0.028 0.000 1.046 151 I CA -0.412 60.822 61.300 -0.111 0.000 1.282 151 I CB 0.776 38.605 38.000 -0.284 0.000 1.409 151 I HN 0.470 nan 8.210 nan 0.000 0.484 152 D N 7.315 127.810 120.400 0.158 0.000 2.359 152 D HA 0.112 4.747 4.640 -0.009 0.000 0.250 152 D C 0.792 177.220 176.300 0.213 0.000 1.264 152 D CA 0.079 54.178 54.000 0.164 0.000 0.911 152 D CB 0.850 41.733 40.800 0.139 0.000 1.056 152 D HN 0.445 nan 8.370 nan 0.000 0.499 153 L N 3.075 124.387 121.223 0.149 0.000 2.552 153 L HA 0.010 4.344 4.340 -0.009 0.000 0.227 153 L C 2.035 178.978 176.870 0.121 0.000 1.146 153 L CA 0.239 55.183 54.840 0.173 0.000 0.858 153 L CB -0.078 42.072 42.059 0.151 0.000 0.969 153 L HN 0.372 nan 8.230 nan 0.000 0.451 154 E N 1.465 121.712 120.200 0.078 0.000 2.110 154 E HA -0.219 4.126 4.350 -0.009 0.000 0.193 154 E C 1.896 178.503 176.600 0.012 0.000 0.988 154 E CA 1.351 57.775 56.400 0.040 0.000 0.804 154 E CB 0.068 29.782 29.700 0.023 0.000 0.745 154 E HN 0.653 nan 8.360 nan 0.000 0.458 155 K N -0.822 119.569 120.400 -0.014 0.000 2.365 155 K HA 0.045 4.360 4.320 -0.009 0.000 0.195 155 K C 0.309 176.801 176.600 -0.181 0.000 1.079 155 K CA -0.001 56.208 56.287 -0.130 0.000 0.979 155 K CB 0.082 32.441 32.500 -0.236 0.000 0.929 155 K HN -0.054 nan 8.250 nan 0.000 0.523 156 Y N 3.151 123.500 120.300 0.081 0.000 2.425 156 Y HA 0.200 4.745 4.550 -0.008 0.000 0.347 156 Y C -0.117 175.909 175.900 0.210 0.000 0.976 156 Y CA -0.654 57.531 58.100 0.143 0.000 1.190 156 Y CB 1.312 39.845 38.460 0.122 0.000 1.136 156 Y HN -0.040 nan 8.280 nan 0.000 0.517 157 K N 4.413 124.986 120.400 0.288 0.000 2.227 157 K HA 0.286 4.601 4.320 -0.009 0.000 0.280 157 K C -0.918 175.750 176.600 0.113 0.000 1.041 157 K CA -0.913 55.484 56.287 0.184 0.000 0.905 157 K CB 0.630 33.182 32.500 0.088 0.000 1.068 157 K HN 0.573 nan 8.250 nan 0.000 0.470 158 L N 6.488 127.698 121.223 -0.022 0.000 2.477 158 L HA 0.154 4.488 4.340 -0.009 0.000 0.272 158 L C -0.849 175.891 176.870 -0.216 0.000 1.157 158 L CA 0.376 54.960 54.840 -0.426 0.000 0.889 158 L CB 0.114 41.947 42.059 -0.377 0.000 1.158 158 L HN 0.594 nan 8.230 nan 0.000 0.473 159 L N 8.015 129.101 121.223 -0.228 0.000 2.397 159 L HA 0.291 4.625 4.340 -0.009 0.000 0.271 159 L C -0.937 175.897 176.870 -0.061 0.000 1.148 159 L CA -1.433 53.356 54.840 -0.085 0.000 0.825 159 L CB 0.341 42.383 42.059 -0.029 0.000 1.117 159 L HN 0.575 nan 8.230 nan 0.000 0.456 160 P HA -0.066 nan 4.420 nan 0.000 0.229 160 P C -0.271 177.040 177.300 0.018 0.000 1.160 160 P CA 0.922 64.019 63.100 -0.005 0.000 0.777 160 P CB 0.319 32.021 31.700 0.003 0.000 0.814 161 E N -2.967 117.263 120.200 0.050 0.000 2.429 161 E HA 0.436 4.780 4.350 -0.009 0.000 0.277 161 E C -1.803 174.906 176.600 0.181 0.000 1.130 161 E CA -1.013 55.439 56.400 0.088 0.000 0.875 161 E CB 0.617 30.352 29.700 0.058 0.000 1.443 161 E HN -0.152 nan 8.360 nan 0.000 0.444 162 Y N 0.067 120.395 120.300 0.047 0.000 2.442 162 Y HA 0.377 4.921 4.550 -0.010 0.000 0.330 162 Y C -2.797 173.162 175.900 0.098 0.000 1.100 162 Y CA -1.871 56.276 58.100 0.077 0.000 1.034 162 Y CB 2.280 40.800 38.460 0.101 0.000 1.285 162 Y HN 0.428 nan 8.280 nan 0.000 0.440 163 P HA 0.207 nan 4.420 nan 0.000 0.261 163 P C 0.505 177.811 177.300 0.009 0.000 1.183 163 P CA 2.219 65.211 63.100 -0.180 0.000 0.761 163 P CB 0.478 32.007 31.700 -0.286 0.000 0.785 164 G N 1.445 110.280 108.800 0.059 0.000 2.176 164 G HA2 -0.199 3.756 3.960 -0.009 0.000 0.253 164 G HA3 -0.199 3.756 3.960 -0.009 0.000 0.253 164 G C -0.020 174.980 174.900 0.167 0.000 0.979 164 G CA -0.150 45.006 45.100 0.093 0.000 0.641 164 G HN 0.545 nan 8.290 nan 0.000 0.530 165 V N 2.208 122.261 119.914 0.231 0.000 2.384 165 V HA 0.581 4.696 4.120 -0.009 0.000 0.287 165 V C 0.527 176.731 176.094 0.183 0.000 1.020 165 V CA -1.099 61.350 62.300 0.248 0.000 0.850 165 V CB 1.520 33.582 31.823 0.398 0.000 0.987 165 V HN 0.243 nan 8.190 nan 0.000 0.436 166 L N 4.077 125.399 121.223 0.165 0.000 2.490 166 L HA 0.187 4.521 4.340 -0.009 0.000 0.274 166 L C 1.407 178.405 176.870 0.214 0.000 1.201 166 L CA 0.833 55.792 54.840 0.198 0.000 0.869 166 L CB 0.988 43.203 42.059 0.260 0.000 1.123 166 L HN 0.738 nan 8.230 nan 0.000 0.484 167 S N -0.010 115.759 115.700 0.116 0.000 2.517 167 S HA 0.041 4.506 4.470 -0.009 0.000 0.214 167 S C 0.276 174.886 174.600 0.017 0.000 0.991 167 S CA -0.304 57.940 58.200 0.074 0.000 0.906 167 S CB -0.102 63.127 63.200 0.049 0.000 0.789 167 S HN 0.835 nan 8.310 nan 0.000 0.513 168 D N 0.865 121.264 120.400 -0.002 0.000 2.466 168 D HA 0.295 4.929 4.640 -0.009 0.000 0.262 168 D C -0.023 176.196 176.300 -0.135 0.000 1.177 168 D CA -0.684 53.283 54.000 -0.054 0.000 1.035 168 D CB 0.395 41.169 40.800 -0.042 0.000 1.105 168 D HN -0.140 nan 8.370 nan 0.000 0.551 169 V N 1.079 120.898 119.914 -0.158 0.000 2.637 169 V HA 0.083 4.197 4.120 -0.009 0.000 0.296 169 V C 0.491 176.385 176.094 -0.334 0.000 1.046 169 V CA -0.197 61.954 62.300 -0.249 0.000 1.066 169 V CB 0.729 32.444 31.823 -0.180 0.000 0.968 169 V HN 0.414 nan 8.190 nan 0.000 0.483 170 Q N 3.427 122.868 119.800 -0.599 0.000 2.241 170 Q HA 0.665 5.000 4.340 -0.009 0.000 0.262 170 Q C -0.494 175.107 176.000 -0.665 0.000 1.014 170 Q CA -0.571 54.788 55.803 -0.740 0.000 0.885 170 Q CB 2.510 30.415 28.738 -1.388 0.000 1.311 170 Q HN 0.835 nan 8.270 nan 0.000 0.461 171 E N 0.560 120.513 120.200 -0.412 0.000 2.311 171 E HA 0.335 4.680 4.350 -0.009 0.000 0.281 171 E C -1.523 175.076 176.600 -0.003 0.000 0.905 171 E CA -0.049 56.251 56.400 -0.166 0.000 0.778 171 E CB 1.505 31.144 29.700 -0.101 0.000 1.240 171 E HN 0.521 nan 8.360 nan 0.000 0.410 172 E N 2.960 123.244 120.200 0.139 0.000 2.340 172 E HA 0.297 4.641 4.350 -0.009 0.000 0.273 172 E C -0.859 175.812 176.600 0.119 0.000 0.891 172 E CA -1.006 55.480 56.400 0.143 0.000 0.757 172 E CB 1.747 31.572 29.700 0.208 0.000 1.231 172 E HN 0.392 nan 8.360 nan 0.000 0.439 173 K N 0.740 121.194 120.400 0.089 0.000 3.012 173 K HA -0.291 4.024 4.320 -0.009 0.000 0.259 173 K C 0.613 177.266 176.600 0.087 0.000 0.989 173 K CA 0.975 57.311 56.287 0.083 0.000 0.728 173 K CB -1.730 30.824 32.500 0.091 0.000 1.260 173 K HN 1.141 nan 8.250 nan 0.000 0.480 174 G N -0.146 108.696 108.800 0.070 0.000 2.162 174 G HA2 -0.311 3.643 3.960 -0.009 0.000 0.260 174 G HA3 -0.311 3.643 3.960 -0.009 0.000 0.260 174 G C 0.192 175.137 174.900 0.074 0.000 0.976 174 G CA 0.489 45.625 45.100 0.060 0.000 0.655 174 G HN 0.435 nan 8.290 nan 0.000 0.533 175 I N 0.931 121.566 120.570 0.107 0.000 2.355 175 I HA 0.323 4.487 4.170 -0.009 0.000 0.288 175 I C 0.434 176.623 176.117 0.119 0.000 0.999 175 I CA -0.692 60.690 61.300 0.138 0.000 1.163 175 I CB 1.427 39.545 38.000 0.195 0.000 1.316 175 I HN -0.072 nan 8.210 nan 0.000 0.454 176 K N 6.539 126.970 120.400 0.052 0.000 2.218 176 K HA 0.489 4.803 4.320 -0.009 0.000 0.276 176 K C -1.151 175.455 176.600 0.010 0.000 1.022 176 K CA -0.300 55.965 56.287 -0.036 0.000 0.946 176 K CB 1.193 33.655 32.500 -0.064 0.000 1.000 176 K HN 0.498 nan 8.250 nan 0.000 0.468 177 Y N -0.963 119.200 120.300 -0.228 0.000 2.655 177 Y HA 0.544 5.088 4.550 -0.009 0.000 0.336 177 Y C -1.347 174.303 175.900 -0.417 0.000 1.154 177 Y CA -1.478 56.431 58.100 -0.319 0.000 1.055 177 Y CB 1.279 39.499 38.460 -0.400 0.000 1.295 177 Y HN 0.486 nan 8.280 nan 0.000 0.465 178 K N 0.716 120.931 120.400 -0.309 0.000 2.532 178 K HA 0.641 4.955 4.320 -0.009 0.000 0.265 178 K C -2.168 174.221 176.600 -0.352 0.000 0.948 178 K CA -0.776 55.249 56.287 -0.438 0.000 0.842 178 K CB 2.370 34.735 32.500 -0.225 0.000 1.392 178 K HN 0.622 nan 8.250 nan 0.000 0.436 179 F N 0.997 120.905 119.950 -0.070 0.000 2.422 179 F HA 0.409 4.928 4.527 -0.013 0.000 0.333 179 F C 0.122 175.912 175.800 -0.017 0.000 1.095 179 F CA -0.514 57.445 58.000 -0.069 0.000 1.038 179 F CB 1.860 40.741 39.000 -0.198 0.000 1.156 179 F HN 0.448 nan 8.300 nan 0.000 0.483 180 E N 1.270 121.601 120.200 0.218 0.000 2.367 180 E HA 0.652 4.996 4.350 -0.009 0.000 0.273 180 E C -1.595 174.977 176.600 -0.046 0.000 0.903 180 E CA -1.044 55.374 56.400 0.031 0.000 0.764 180 E CB 3.246 32.947 29.700 0.001 0.000 1.252 180 E HN 0.237 nan 8.360 nan 0.000 0.446 181 V N 2.328 122.062 119.914 -0.300 0.000 2.577 181 V HA 0.366 4.480 4.120 -0.009 0.000 0.303 181 V C -1.414 174.369 176.094 -0.519 0.000 1.042 181 V CA -0.834 61.162 62.300 -0.508 0.000 0.872 181 V CB 0.693 32.068 31.823 -0.747 0.000 0.998 181 V HN 0.564 nan 8.190 nan 0.000 0.423 182 Y N 2.133 122.282 120.300 -0.251 0.000 2.420 182 Y HA 0.695 5.239 4.550 -0.010 0.000 0.334 182 Y C 0.250 176.147 175.900 -0.004 0.000 1.094 182 Y CA -0.756 57.306 58.100 -0.064 0.000 1.126 182 Y CB 1.839 40.291 38.460 -0.014 0.000 1.217 182 Y HN 0.660 nan 8.280 nan 0.000 0.462 183 E N 2.713 123.071 120.200 0.263 0.000 2.292 183 E HA 0.458 4.802 4.350 -0.009 0.000 0.272 183 E C -1.612 175.121 176.600 0.222 0.000 0.881 183 E CA -1.003 55.540 56.400 0.239 0.000 0.754 183 E CB 1.470 31.255 29.700 0.141 0.000 1.201 183 E HN 0.679 nan 8.360 nan 0.000 0.425 184 K N 2.480 122.965 120.400 0.140 0.000 2.400 184 K HA 0.512 4.826 4.320 -0.009 0.000 0.246 184 K C -1.060 175.544 176.600 0.008 0.000 0.995 184 K CA -0.944 55.275 56.287 -0.113 0.000 0.840 184 K CB 1.926 34.064 32.500 -0.603 0.000 1.293 184 K HN 0.373 nan 8.250 nan 0.000 0.445 185 N N 1.512 120.171 118.700 -0.068 0.000 2.571 185 N HA 0.120 4.854 4.740 -0.009 0.000 0.286 185 N C -2.093 173.366 175.510 -0.086 0.000 1.138 185 N CA -0.403 52.610 53.050 -0.062 0.000 0.859 185 N CB 1.119 39.516 38.487 -0.151 0.000 1.414 185 N HN 0.854 nan 8.380 nan 0.000 0.529 186 D N 0.000 120.351 120.400 -0.082 0.000 6.856 186 D HA 0.000 4.634 4.640 -0.009 0.000 0.175 186 D CA 0.000 53.953 54.000 -0.078 0.000 0.868 186 D CB 0.000 40.744 40.800 -0.094 0.000 0.688 186 D HN 0.000 nan 8.370 nan 0.000 0.683