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 2hsj_1_B DATA FIRST_RESID 0 DATA SEQUENCE AXAVQLLENW LLKEQEKIQT KYRHLNHISV VEPNILFIGD SIVEYYPLQE DATA SEQUENCE LFGTSKTIVN RGIRGYQTGL LLENLDAHLY GGAVDKIFLL IGTNDIGKDV DATA SEQUENCE PVNEALNNLE AIIQSVARDY PLTEIKLLSI LPVNEREEYQ QAVYIRSNEK DATA SEQUENCE IQNWNQAYQE LASAYXQVEF VPVFDCLTDQ AGQLKKEYTT DGLHLSIAGY DATA SEQUENCE QALSKSLKDY LY 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.588 177.584 0.007 0.000 1.274 0 A CA 0.000 52.041 52.037 0.006 0.000 0.836 0 A CB 0.000 19.006 19.000 0.011 0.000 0.831 3 V N 1.119 121.029 119.914 -0.007 0.000 2.453 3 V HA -0.218 3.902 4.120 -0.000 0.000 0.247 3 V C 2.614 178.719 176.094 0.019 0.000 1.048 3 V CA 2.631 64.929 62.300 -0.004 0.000 1.049 3 V CB -0.314 31.499 31.823 -0.015 0.000 0.672 3 V HN 0.702 nan 8.190 nan 0.000 0.457 4 Q N 0.384 120.198 119.800 0.023 0.000 2.084 4 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 4 Q C 1.985 178.016 176.000 0.053 0.000 0.978 4 Q CA 1.905 57.730 55.803 0.037 0.000 0.844 4 Q CB -0.485 28.271 28.738 0.031 0.000 0.898 4 Q HN 0.609 nan 8.270 nan 0.000 0.426 5 L N -0.379 120.871 121.223 0.045 0.000 2.141 5 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 5 L C 2.284 179.216 176.870 0.104 0.000 1.094 5 L CA 0.716 55.594 54.840 0.064 0.000 0.763 5 L CB -0.356 41.726 42.059 0.038 0.000 0.908 5 L HN 0.287 nan 8.230 nan 0.000 0.437 6 L N -0.519 120.751 121.223 0.077 0.000 2.141 6 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 6 L C 2.468 179.468 176.870 0.216 0.000 1.094 6 L CA 1.181 56.096 54.840 0.124 0.000 0.763 6 L CB -0.305 41.774 42.059 0.033 0.000 0.908 6 L HN 0.302 nan 8.230 nan 0.000 0.437 7 E N -0.244 120.039 120.200 0.138 0.000 2.106 7 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 7 E C 1.821 178.500 176.600 0.131 0.000 0.984 7 E CA 0.926 57.403 56.400 0.128 0.000 0.806 7 E CB -0.051 29.698 29.700 0.083 0.000 0.750 7 E HN 0.454 nan 8.360 nan 0.000 0.458 8 N N 0.456 119.233 118.700 0.129 0.000 2.120 8 N HA -0.188 4.552 4.740 -0.000 0.000 0.188 8 N C 1.235 176.833 175.510 0.147 0.000 1.024 8 N CA 0.974 54.093 53.050 0.114 0.000 0.852 8 N CB -0.512 38.036 38.487 0.102 0.000 1.003 8 N HN 0.313 nan 8.380 nan 0.000 0.424 9 W N 1.454 122.763 121.300 0.016 0.000 2.355 9 W HA -0.095 4.565 4.660 -0.000 0.000 0.309 9 W C 2.073 178.605 176.519 0.022 0.000 1.206 9 W CA 0.856 58.210 57.345 0.015 0.000 1.284 9 W CB -0.589 28.879 29.460 0.012 0.000 1.145 9 W HN 0.091 nan 8.180 nan 0.000 0.502 10 L N 0.661 121.951 121.223 0.113 0.000 2.017 10 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 10 L C 2.354 179.150 176.870 -0.124 0.000 1.073 10 L CA 2.108 56.897 54.840 -0.086 0.000 0.745 10 L CB -1.493 40.644 42.059 0.130 0.000 0.894 10 L HN 0.175 nan 8.230 nan 0.000 0.432 11 L N -0.359 120.846 121.223 -0.030 0.000 2.046 11 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 11 L C 2.485 179.309 176.870 -0.077 0.000 1.077 11 L CA 1.817 56.643 54.840 -0.023 0.000 0.747 11 L CB -0.694 41.373 42.059 0.014 0.000 0.896 11 L HN 0.267 nan 8.230 nan 0.000 0.432 12 K N -0.762 119.570 120.400 -0.113 0.000 2.032 12 K HA -0.168 4.152 4.320 -0.000 0.000 0.209 12 K C 1.974 178.441 176.600 -0.220 0.000 1.048 12 K CA 1.468 57.670 56.287 -0.141 0.000 0.927 12 K CB -0.170 32.253 32.500 -0.128 0.000 0.712 12 K HN 0.298 nan 8.250 nan 0.000 0.441 13 E N 1.112 121.089 120.200 -0.372 0.000 2.077 13 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 13 E C 2.072 178.514 176.600 -0.264 0.000 0.989 13 E CA 1.252 57.411 56.400 -0.402 0.000 0.800 13 E CB -0.129 29.178 29.700 -0.655 0.000 0.746 13 E HN 0.392 nan 8.360 nan 0.000 0.452 14 Q N 0.495 120.181 119.800 -0.191 0.000 2.084 14 Q HA -0.161 4.179 4.340 -0.000 0.000 0.202 14 Q C 2.142 178.082 176.000 -0.100 0.000 0.978 14 Q CA 1.310 57.051 55.803 -0.104 0.000 0.844 14 Q CB -0.125 28.635 28.738 0.038 0.000 0.898 14 Q HN 0.377 nan 8.270 nan 0.000 0.426 15 E N 0.807 120.956 120.200 -0.085 0.000 2.077 15 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 15 E C 1.932 178.452 176.600 -0.133 0.000 0.989 15 E CA 0.977 57.331 56.400 -0.077 0.000 0.800 15 E CB 0.050 29.716 29.700 -0.058 0.000 0.746 15 E HN 0.224 nan 8.360 nan 0.000 0.452 16 K N 0.411 120.715 120.400 -0.160 0.000 2.063 16 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 16 K C 2.119 178.568 176.600 -0.252 0.000 1.048 16 K CA 1.198 57.376 56.287 -0.182 0.000 0.928 16 K CB -0.130 32.267 32.500 -0.172 0.000 0.713 16 K HN 0.145 nan 8.250 nan 0.000 0.442 17 I N 1.117 121.500 120.570 -0.310 0.000 2.353 17 I HA -0.266 3.904 4.170 -0.000 0.000 0.248 17 I C 2.300 178.049 176.117 -0.613 0.000 1.119 17 I CA 1.170 62.160 61.300 -0.516 0.000 1.417 17 I CB -0.234 37.426 38.000 -0.566 0.000 1.078 17 I HN 0.186 nan 8.210 nan 0.000 0.421 18 Q N 0.223 119.811 119.800 -0.354 0.000 2.096 18 Q HA -0.186 4.154 4.340 -0.000 0.000 0.204 18 Q C 2.230 178.099 176.000 -0.217 0.000 0.982 18 Q CA 2.172 57.841 55.803 -0.224 0.000 0.850 18 Q CB -0.340 28.361 28.738 -0.062 0.000 0.901 18 Q HN 0.470 nan 8.270 nan 0.000 0.422 19 T N 0.973 115.376 114.554 -0.251 0.000 2.708 19 T HA -0.180 4.170 4.350 -0.000 0.000 0.266 19 T C 1.666 176.093 174.700 -0.455 0.000 1.037 19 T CA 1.345 63.230 62.100 -0.359 0.000 1.146 19 T CB -0.158 68.512 68.868 -0.330 0.000 0.865 19 T HN 0.249 nan 8.240 nan 0.000 0.435 20 K N -0.196 120.004 120.400 -0.333 0.000 2.044 20 K HA -0.180 4.140 4.320 -0.000 0.000 0.210 20 K C 2.105 178.666 176.600 -0.064 0.000 1.049 20 K CA 1.531 57.692 56.287 -0.211 0.000 0.927 20 K CB -0.240 32.119 32.500 -0.235 0.000 0.713 20 K HN 0.296 nan 8.250 nan 0.000 0.443 21 Y N 0.935 121.107 120.300 -0.213 0.000 2.200 21 Y HA -0.096 4.454 4.550 -0.000 0.000 0.290 21 Y C 2.386 178.134 175.900 -0.253 0.000 1.137 21 Y CA 0.993 58.957 58.100 -0.227 0.000 1.163 21 Y CB -0.588 37.701 38.460 -0.284 0.000 0.988 21 Y HN 0.089 nan 8.280 nan 0.000 0.518 22 R N -0.777 119.676 120.500 -0.080 0.000 2.091 22 R HA -0.180 4.160 4.340 -0.000 0.000 0.238 22 R C 2.002 178.238 176.300 -0.106 0.000 1.136 22 R CA 1.805 57.829 56.100 -0.126 0.000 0.959 22 R CB -0.605 29.675 30.300 -0.033 0.000 0.856 22 R HN 0.578 nan 8.270 nan 0.000 0.437 23 H N 0.004 119.034 119.070 -0.066 0.000 2.357 23 H HA -0.041 4.515 4.556 0.000 0.000 0.301 23 H C 2.263 177.533 175.328 -0.097 0.000 1.082 23 H CA 0.776 56.819 56.048 -0.008 0.000 1.342 23 H CB 0.103 29.870 29.762 0.009 0.000 1.389 23 H HN 0.105 nan 8.280 nan 0.000 0.511 24 L N 0.804 122.021 121.223 -0.011 0.000 2.083 24 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 24 L C 1.917 178.557 176.870 -0.383 0.000 1.083 24 L CA 0.734 55.498 54.840 -0.126 0.000 0.752 24 L CB -0.229 41.779 42.059 -0.084 0.000 0.899 24 L HN 0.360 nan 8.230 nan 0.000 0.433 25 N N -0.748 117.617 118.700 -0.559 0.000 2.205 25 N HA -0.206 4.534 4.740 -0.000 0.000 0.186 25 N C 1.694 176.839 175.510 -0.609 0.000 1.015 25 N CA 1.189 53.684 53.050 -0.925 0.000 0.862 25 N CB -0.378 37.719 38.487 -0.649 0.000 0.986 25 N HN 0.432 nan 8.380 nan 0.000 0.429 26 H N -0.169 118.792 119.070 -0.181 0.000 2.403 26 H HA 0.076 4.632 4.556 -0.000 0.000 0.298 26 H C 1.607 176.886 175.328 -0.081 0.000 1.059 26 H CA 0.936 56.932 56.048 -0.088 0.000 1.363 26 H CB 0.076 29.815 29.762 -0.038 0.000 1.410 26 H HN 0.333 nan 8.280 nan 0.000 0.528 27 I N -1.645 118.931 120.570 0.010 0.000 4.018 27 I HA 0.219 4.389 4.170 -0.000 0.000 0.337 27 I C 0.836 176.939 176.117 -0.022 0.000 1.327 27 I CA -0.549 60.755 61.300 0.005 0.000 1.100 27 I CB 0.049 38.056 38.000 0.012 0.000 1.025 27 I HN -0.151 nan 8.210 nan 0.000 0.396 28 S N 1.460 117.108 115.700 -0.087 0.000 2.558 28 S HA 0.119 4.589 4.470 -0.000 0.000 0.291 28 S C 1.313 175.942 174.600 0.047 0.000 1.306 28 S CA 0.243 58.420 58.200 -0.038 0.000 1.056 28 S CB 0.817 63.958 63.200 -0.099 0.000 0.836 28 S HN 0.559 nan 8.310 nan 0.000 0.504 29 V N 3.535 123.479 119.914 0.051 0.000 3.649 29 V HA 0.359 4.479 4.120 -0.000 0.000 0.275 29 V C 0.402 176.536 176.094 0.066 0.000 1.281 29 V CA 0.511 62.842 62.300 0.052 0.000 1.143 29 V CB -0.838 31.004 31.823 0.032 0.000 0.892 29 V HN 0.734 nan 8.190 nan 0.000 0.441 30 V N -2.802 117.172 119.914 0.100 0.000 2.960 30 V HA 0.695 4.815 4.120 -0.000 0.000 0.315 30 V C -0.515 175.643 176.094 0.106 0.000 1.087 30 V CA -0.788 61.562 62.300 0.084 0.000 0.982 30 V CB 2.121 33.980 31.823 0.060 0.000 1.039 30 V HN 0.216 nan 8.190 nan 0.000 0.437 31 E N 3.182 123.401 120.200 0.030 0.000 2.081 31 E HA 0.420 4.770 4.350 -0.000 0.000 0.281 31 E C -2.702 173.835 176.600 -0.105 0.000 0.986 31 E CA -1.951 54.432 56.400 -0.029 0.000 0.796 31 E CB 1.668 31.358 29.700 -0.016 0.000 1.085 31 E HN 0.600 nan 8.360 nan 0.000 0.398 32 P HA 0.118 nan 4.420 nan 0.000 0.271 32 P C 0.124 177.323 177.300 -0.169 0.000 1.233 32 P CA 0.196 63.150 63.100 -0.245 0.000 0.764 32 P CB 0.505 31.937 31.700 -0.448 0.000 0.825 33 N N 2.366 120.992 118.700 -0.124 0.000 2.250 33 N HA 0.055 4.795 4.740 -0.000 0.000 0.181 33 N C 0.334 175.783 175.510 -0.102 0.000 1.017 33 N CA 0.585 53.573 53.050 -0.103 0.000 0.866 33 N CB 0.052 38.479 38.487 -0.101 0.000 0.985 33 N HN 0.368 nan 8.380 nan 0.000 0.429 34 I N 1.017 121.524 120.570 -0.105 0.000 2.619 34 I HA 0.296 4.466 4.170 -0.000 0.000 0.292 34 I C -1.280 174.811 176.117 -0.044 0.000 1.100 34 I CA -0.627 60.636 61.300 -0.062 0.000 1.043 34 I CB 2.690 40.647 38.000 -0.071 0.000 1.239 34 I HN -0.113 nan 8.210 nan 0.000 0.420 35 L N 5.323 126.522 121.223 -0.041 0.000 2.307 35 L HA 0.493 4.833 4.340 -0.000 0.000 0.284 35 L C -1.105 175.804 176.870 0.064 0.000 1.023 35 L CA -0.499 54.328 54.840 -0.022 0.000 0.810 35 L CB 1.449 43.438 42.059 -0.116 0.000 1.231 35 L HN 0.361 nan 8.230 nan 0.000 0.423 36 F N 4.036 123.935 119.950 -0.085 0.000 2.404 36 F HA 0.535 5.062 4.527 -0.000 0.000 0.354 36 F C 0.155 175.956 175.800 0.002 0.000 1.122 36 F CA -0.255 57.729 58.000 -0.027 0.000 1.080 36 F CB 1.145 40.086 39.000 -0.099 0.000 1.131 36 F HN 0.177 nan 8.300 nan 0.000 0.471 37 I N 2.806 123.445 120.570 0.114 0.000 2.569 37 I HA 0.834 5.004 4.170 -0.000 0.000 0.296 37 I C 0.244 176.421 176.117 0.100 0.000 1.028 37 I CA -0.430 60.922 61.300 0.088 0.000 1.082 37 I CB 1.919 39.918 38.000 -0.000 0.000 1.264 37 I HN 0.698 nan 8.210 nan 0.000 0.429 38 G N 4.155 113.022 108.800 0.112 0.000 2.404 38 G HA2 0.141 4.101 3.960 -0.000 0.000 0.253 38 G HA3 0.141 4.101 3.960 -0.000 0.000 0.253 38 G C -1.759 173.224 174.900 0.139 0.000 1.253 38 G CA -0.279 44.908 45.100 0.145 0.000 0.917 38 G HN 0.595 nan 8.290 nan 0.000 0.480 39 D N -0.545 119.940 120.400 0.141 0.000 2.440 39 D HA 0.507 5.147 4.640 -0.000 0.000 0.282 39 D C 1.885 178.175 176.300 -0.016 0.000 1.189 39 D CA 0.699 54.760 54.000 0.102 0.000 1.105 39 D CB -0.284 40.599 40.800 0.138 0.000 1.173 39 D HN 0.298 nan 8.370 nan 0.000 0.577 40 S N -0.909 114.750 115.700 -0.067 0.000 2.383 40 S HA -0.108 4.362 4.470 -0.000 0.000 0.229 40 S C 2.064 176.493 174.600 -0.284 0.000 1.030 40 S CA 0.850 58.824 58.200 -0.376 0.000 1.002 40 S CB -0.671 62.459 63.200 -0.116 0.000 0.829 40 S HN 0.404 nan 8.310 nan 0.000 0.467 41 I N 1.172 121.777 120.570 0.059 0.000 2.286 41 I HA -0.144 4.026 4.170 -0.000 0.000 0.248 41 I C 2.100 178.413 176.117 0.327 0.000 1.115 41 I CA 0.821 62.252 61.300 0.219 0.000 1.392 41 I CB -0.432 37.647 38.000 0.132 0.000 1.065 41 I HN 0.156 nan 8.210 nan 0.000 0.418 42 V N 0.304 120.368 119.914 0.250 0.000 2.323 42 V HA -0.241 3.879 4.120 -0.000 0.000 0.244 42 V C 2.452 178.658 176.094 0.187 0.000 1.041 42 V CA 1.809 64.305 62.300 0.326 0.000 1.025 42 V CB -0.621 31.375 31.823 0.288 0.000 0.656 42 V HN 0.437 nan 8.190 nan 0.000 0.451 43 E N -0.238 119.968 120.200 0.010 0.000 2.097 43 E HA -0.248 4.101 4.350 -0.000 0.000 0.196 43 E C 1.738 178.414 176.600 0.126 0.000 1.000 43 E CA 1.808 58.201 56.400 -0.012 0.000 0.804 43 E CB -0.051 29.539 29.700 -0.184 0.000 0.740 43 E HN 0.740 nan 8.360 nan 0.000 0.454 44 Y N -1.438 118.946 120.300 0.140 0.000 2.468 44 Y HA 0.126 4.676 4.550 -0.000 0.000 0.268 44 Y C -0.099 175.753 175.900 -0.078 0.000 1.177 44 Y CA -0.642 57.498 58.100 0.066 0.000 1.265 44 Y CB -0.890 37.638 38.460 0.114 0.000 1.103 44 Y HN 0.049 nan 8.280 nan 0.000 0.522 45 Y N 5.444 125.678 120.300 -0.110 0.000 2.569 45 Y HA 0.131 4.681 4.550 -0.000 0.000 0.332 45 Y C -1.813 173.800 175.900 -0.478 0.000 1.120 45 Y CA -2.409 55.351 58.100 -0.566 0.000 1.416 45 Y CB 0.857 39.176 38.460 -0.235 0.000 1.210 45 Y HN -0.022 nan 8.280 nan 0.000 0.528 46 P HA 0.051 nan 4.420 nan 0.000 0.231 46 P C 0.304 177.541 177.300 -0.105 0.000 1.811 46 P CA 0.290 63.297 63.100 -0.155 0.000 1.051 46 P CB 0.014 31.589 31.700 -0.209 0.000 1.951 47 L N 0.668 121.796 121.223 -0.159 0.000 2.017 47 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 47 L C 2.837 179.642 176.870 -0.109 0.000 1.073 47 L CA 1.724 56.410 54.840 -0.255 0.000 0.745 47 L CB -0.785 41.022 42.059 -0.421 0.000 0.894 47 L HN 0.264 nan 8.230 nan 0.000 0.432 48 Q N 0.496 120.239 119.800 -0.094 0.000 2.050 48 Q HA -0.240 4.100 4.340 -0.000 0.000 0.202 48 Q C 1.870 177.842 176.000 -0.048 0.000 0.980 48 Q CA 1.811 57.583 55.803 -0.053 0.000 0.840 48 Q CB 0.012 28.721 28.738 -0.049 0.000 0.898 48 Q HN 0.554 nan 8.270 nan 0.000 0.424 49 E N -0.238 119.919 120.200 -0.072 0.000 2.427 49 E HA -0.038 4.312 4.350 -0.000 0.000 0.196 49 E C 1.751 178.293 176.600 -0.096 0.000 1.028 49 E CA 0.322 56.681 56.400 -0.069 0.000 0.864 49 E CB 0.301 29.962 29.700 -0.066 0.000 0.813 49 E HN 0.411 nan 8.360 nan 0.000 0.514 50 L N -1.209 119.917 121.223 -0.161 0.000 2.500 50 L HA 0.128 4.468 4.340 -0.000 0.000 0.219 50 L C 1.286 177.968 176.870 -0.313 0.000 1.057 50 L CA 0.199 54.879 54.840 -0.266 0.000 0.854 50 L CB 0.234 42.068 42.059 -0.374 0.000 1.078 50 L HN 0.076 nan 8.230 nan 0.000 0.480 51 F N 0.212 120.117 119.950 -0.075 0.000 2.717 51 F HA 0.420 4.947 4.527 -0.000 0.000 0.295 51 F C 1.549 177.312 175.800 -0.062 0.000 1.117 51 F CA 0.273 58.224 58.000 -0.080 0.000 1.361 51 F CB -0.070 38.828 39.000 -0.169 0.000 1.112 51 F HN 0.079 nan 8.300 nan 0.000 0.594 52 G N 0.548 109.406 108.800 0.096 0.000 2.725 52 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.220 52 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.220 52 G C 0.511 175.430 174.900 0.032 0.000 1.357 52 G CA -0.034 45.097 45.100 0.051 0.000 0.866 52 G HN 0.428 nan 8.290 nan 0.000 0.548 53 T N -3.615 110.948 114.554 0.015 0.000 3.145 53 T HA 0.507 4.857 4.350 -0.000 0.000 0.281 53 T C 1.889 176.586 174.700 -0.005 0.000 1.003 53 T CA 1.168 63.265 62.100 -0.004 0.000 0.901 53 T CB 0.537 69.401 68.868 -0.007 0.000 1.112 53 T HN 0.815 nan 8.240 nan 0.000 0.535 54 S N 1.486 117.191 115.700 0.009 0.000 2.419 54 S HA 0.077 4.547 4.470 -0.000 0.000 0.233 54 S C 0.793 175.385 174.600 -0.014 0.000 1.016 54 S CA 0.747 58.954 58.200 0.011 0.000 0.974 54 S CB -0.094 63.131 63.200 0.041 0.000 0.786 54 S HN 0.565 nan 8.310 nan 0.000 0.492 55 K N 1.555 121.925 120.400 -0.049 0.000 2.164 55 K HA 0.329 4.649 4.320 -0.000 0.000 0.258 55 K C -0.882 175.663 176.600 -0.091 0.000 0.951 55 K CA -0.198 56.032 56.287 -0.096 0.000 0.844 55 K CB 1.552 33.943 32.500 -0.181 0.000 1.099 55 K HN -0.104 nan 8.250 nan 0.000 0.435 56 T N 3.746 118.249 114.554 -0.085 0.000 2.782 56 T HA 0.303 4.653 4.350 -0.000 0.000 0.298 56 T C 0.167 174.804 174.700 -0.105 0.000 0.944 56 T CA -0.263 61.790 62.100 -0.077 0.000 1.001 56 T CB -0.296 68.538 68.868 -0.056 0.000 0.932 56 T HN 0.303 nan 8.240 nan 0.000 0.524 57 I N 3.796 124.293 120.570 -0.121 0.000 2.330 57 I HA 0.382 4.552 4.170 -0.000 0.000 0.289 57 I C -0.156 175.891 176.117 -0.117 0.000 1.001 57 I CA -0.905 60.309 61.300 -0.143 0.000 1.193 57 I CB 1.412 39.257 38.000 -0.258 0.000 1.345 57 I HN 0.223 nan 8.210 nan 0.000 0.461 58 V N 5.963 125.832 119.914 -0.076 0.000 2.483 58 V HA 0.297 4.417 4.120 -0.000 0.000 0.295 58 V C 0.142 176.210 176.094 -0.043 0.000 1.035 58 V CA -0.773 61.493 62.300 -0.055 0.000 0.896 58 V CB 1.899 33.698 31.823 -0.039 0.000 0.986 58 V HN 0.648 nan 8.190 nan 0.000 0.447 59 N N 4.152 122.817 118.700 -0.059 0.000 2.414 59 N HA 0.285 5.025 4.740 -0.000 0.000 0.256 59 N C -0.044 175.384 175.510 -0.136 0.000 1.029 59 N CA -0.335 52.690 53.050 -0.041 0.000 0.948 59 N CB 0.845 39.324 38.487 -0.015 0.000 1.102 59 N HN 0.457 nan 8.380 nan 0.000 0.496 60 R N 2.088 122.531 120.500 -0.096 0.000 2.776 60 R HA 0.293 4.633 4.340 -0.000 0.000 0.391 60 R C 0.239 176.648 176.300 0.182 0.000 1.116 60 R CA -0.474 55.477 56.100 -0.250 0.000 1.056 60 R CB 0.540 30.719 30.300 -0.202 0.000 1.369 60 R HN 0.518 nan 8.270 nan 0.000 0.590 61 G N 0.405 109.320 108.800 0.192 0.000 2.448 61 G HA2 0.611 4.571 3.960 -0.000 0.000 0.285 61 G HA3 0.611 4.571 3.960 -0.000 0.000 0.285 61 G C -0.264 174.682 174.900 0.077 0.000 1.176 61 G CA -0.336 44.849 45.100 0.142 0.000 0.852 61 G HN 0.158 nan 8.290 nan 0.000 0.530 62 I N 1.655 122.125 120.570 -0.167 0.000 2.571 62 I HA 0.273 4.442 4.170 -0.000 0.000 0.289 62 I C 0.163 176.148 176.117 -0.220 0.000 1.115 62 I CA -1.148 59.960 61.300 -0.321 0.000 1.045 62 I CB 2.087 39.636 38.000 -0.752 0.000 1.238 62 I HN 0.588 nan 8.210 nan 0.000 0.424 63 R N 4.874 125.280 120.500 -0.157 0.000 2.638 63 R HA 0.088 4.428 4.340 -0.000 0.000 0.268 63 R C 0.636 176.968 176.300 0.054 0.000 1.006 63 R CA 0.942 56.999 56.100 -0.072 0.000 1.088 63 R CB -0.125 30.179 30.300 0.006 0.000 0.950 63 R HN 0.976 nan 8.270 nan 0.000 0.419 64 G N 1.344 110.217 108.800 0.122 0.000 2.168 64 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.263 64 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.263 64 G C -0.303 174.735 174.900 0.230 0.000 0.977 64 G CA 0.572 45.771 45.100 0.165 0.000 0.659 64 G HN 0.712 nan 8.290 nan 0.000 0.533 65 Y N 1.168 121.495 120.300 0.044 0.000 2.379 65 Y HA 0.530 5.080 4.550 0.000 0.000 0.337 65 Y C 1.038 176.967 175.900 0.049 0.000 1.238 65 Y CA -0.300 57.826 58.100 0.043 0.000 1.405 65 Y CB 0.632 39.114 38.460 0.037 0.000 1.310 65 Y HN 0.436 nan 8.280 nan 0.000 0.569 66 Q N -0.111 119.672 119.800 -0.028 0.000 2.484 66 Q HA 0.241 4.581 4.340 -0.000 0.000 0.285 66 Q C 0.921 176.844 176.000 -0.128 0.000 1.097 66 Q CA -0.224 55.566 55.803 -0.022 0.000 0.802 66 Q CB 1.841 30.578 28.738 -0.002 0.000 1.444 66 Q HN 0.761 nan 8.270 nan 0.000 0.429 67 T N -2.442 112.101 114.554 -0.017 0.000 2.759 67 T HA -0.183 4.167 4.350 -0.000 0.000 0.269 67 T C 1.652 176.284 174.700 -0.113 0.000 1.042 67 T CA 1.574 63.645 62.100 -0.047 0.000 1.140 67 T CB -0.604 68.279 68.868 0.025 0.000 0.864 67 T HN 0.786 nan 8.240 nan 0.000 0.455 68 G N 1.644 110.389 108.800 -0.092 0.000 2.418 68 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.217 68 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.217 68 G C 1.576 176.379 174.900 -0.161 0.000 1.158 68 G CA 0.754 45.797 45.100 -0.096 0.000 0.771 68 G HN 0.535 nan 8.290 nan 0.000 0.545 69 L N -0.261 120.800 121.223 -0.271 0.000 2.046 69 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 69 L C 2.695 179.252 176.870 -0.521 0.000 1.077 69 L CA 0.589 55.186 54.840 -0.406 0.000 0.747 69 L CB -0.508 41.180 42.059 -0.618 0.000 0.896 69 L HN 0.241 nan 8.230 nan 0.000 0.432 70 L N -0.008 120.821 121.223 -0.656 0.000 2.027 70 L HA -0.189 4.151 4.340 -0.000 0.000 0.206 70 L C 2.332 179.122 176.870 -0.132 0.000 1.074 70 L CA 1.569 56.182 54.840 -0.379 0.000 0.745 70 L CB -0.597 41.302 42.059 -0.266 0.000 0.898 70 L HN 0.113 nan 8.230 nan 0.000 0.433 71 L N -0.019 121.129 121.223 -0.126 0.000 2.012 71 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 71 L C 2.484 179.342 176.870 -0.020 0.000 1.073 71 L CA 2.245 57.048 54.840 -0.062 0.000 0.748 71 L CB -0.968 41.051 42.059 -0.066 0.000 0.891 71 L HN 0.496 nan 8.230 nan 0.000 0.431 72 E N -0.228 119.953 120.200 -0.032 0.000 2.204 72 E HA -0.157 4.193 4.350 -0.000 0.000 0.195 72 E C 1.036 177.665 176.600 0.048 0.000 0.990 72 E CA 1.285 57.687 56.400 0.002 0.000 0.821 72 E CB -0.137 29.555 29.700 -0.012 0.000 0.750 72 E HN 0.616 nan 8.360 nan 0.000 0.477 73 N N 0.149 118.902 118.700 0.089 0.000 2.338 73 N HA 0.023 4.763 4.740 -0.000 0.000 0.251 73 N C 0.728 176.411 175.510 0.289 0.000 1.199 73 N CA -0.061 53.101 53.050 0.186 0.000 0.879 73 N CB 0.572 39.219 38.487 0.266 0.000 1.159 73 N HN 0.139 nan 8.380 nan 0.000 0.514 74 L N 2.260 123.601 121.223 0.197 0.000 2.127 74 L HA -0.177 4.163 4.340 -0.000 0.000 0.211 74 L C 2.070 179.076 176.870 0.228 0.000 1.089 74 L CA 1.874 56.840 54.840 0.210 0.000 0.757 74 L CB -0.361 41.753 42.059 0.091 0.000 0.899 74 L HN 0.228 nan 8.230 nan 0.000 0.434 75 D N -0.565 119.937 120.400 0.169 0.000 2.221 75 D HA -0.228 4.412 4.640 -0.000 0.000 0.204 75 D C 1.789 178.152 176.300 0.106 0.000 0.982 75 D CA 1.250 55.334 54.000 0.140 0.000 0.857 75 D CB -0.257 40.613 40.800 0.116 0.000 0.934 75 D HN 0.446 nan 8.370 nan 0.000 0.475 76 A N 0.207 123.081 122.820 0.090 0.000 2.119 76 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 76 A C 1.675 179.140 177.584 -0.197 0.000 1.153 76 A CA 0.708 52.706 52.037 -0.065 0.000 0.692 76 A CB -0.641 18.286 19.000 -0.122 0.000 0.799 76 A HN 0.385 nan 8.150 nan 0.000 0.458 77 H N -1.599 117.514 119.070 0.071 0.000 2.652 77 H HA 0.382 4.938 4.556 0.000 0.000 0.274 77 H C -0.595 174.715 175.328 -0.030 0.000 1.021 77 H CA 0.080 56.130 56.048 0.003 0.000 1.187 77 H CB 0.388 30.175 29.762 0.043 0.000 1.505 77 H HN 0.289 nan 8.280 nan 0.000 0.530 78 L N 1.443 122.723 121.223 0.096 0.000 2.381 78 L HA 0.350 4.690 4.340 -0.000 0.000 0.274 78 L C -0.919 176.077 176.870 0.209 0.000 0.988 78 L CA -1.135 53.717 54.840 0.020 0.000 0.824 78 L CB 1.681 43.694 42.059 -0.076 0.000 1.263 78 L HN 0.086 nan 8.230 nan 0.000 0.410 79 Y N 1.039 121.340 120.300 0.000 0.000 2.725 79 Y HA 0.883 5.433 4.550 -0.000 0.000 0.333 79 Y C -0.268 175.696 175.900 0.106 0.000 1.242 79 Y CA -0.748 57.404 58.100 0.087 0.000 1.059 79 Y CB 1.771 40.232 38.460 0.002 0.000 1.306 79 Y HN 0.783 nan 8.280 nan 0.000 0.454 80 G N -0.582 108.273 108.800 0.092 0.000 2.576 80 G HA2 0.357 4.317 3.960 -0.000 0.000 0.686 80 G HA3 0.357 4.317 3.960 -0.000 0.000 0.686 80 G C 0.159 175.109 174.900 0.084 0.000 1.242 80 G CA -0.256 44.812 45.100 -0.054 0.000 0.819 80 G HN 1.637 nan 8.290 nan 0.000 0.655 81 G N -0.593 108.235 108.800 0.046 0.000 2.939 81 G HA2 0.605 4.565 3.960 -0.000 0.000 0.210 81 G HA3 0.605 4.565 3.960 -0.000 0.000 0.210 81 G C 0.787 175.706 174.900 0.031 0.000 1.160 81 G CA 1.419 46.544 45.100 0.040 0.000 0.770 81 G HN 2.126 nan 8.290 nan 0.000 0.543 82 A N 0.343 123.177 122.820 0.023 0.000 3.422 82 A HA 0.533 4.853 4.320 -0.000 0.000 0.271 82 A C -0.710 176.875 177.584 0.001 0.000 1.104 82 A CA -0.312 51.735 52.037 0.018 0.000 0.899 82 A CB 0.507 19.509 19.000 0.003 0.000 1.309 82 A HN 0.113 nan 8.150 nan 0.000 0.580 83 V N 1.950 121.883 119.914 0.031 0.000 2.405 83 V HA 0.109 4.229 4.120 -0.000 0.000 0.264 83 V C 0.692 176.777 176.094 -0.015 0.000 1.048 83 V CA 0.018 62.301 62.300 -0.027 0.000 0.966 83 V CB 0.692 32.472 31.823 -0.071 0.000 1.015 83 V HN 0.716 nan 8.190 nan 0.000 0.477 84 D N 3.449 123.828 120.400 -0.034 0.000 2.103 84 D HA 0.022 4.662 4.640 -0.000 0.000 0.199 84 D C 0.628 176.910 176.300 -0.031 0.000 0.978 84 D CA 1.314 55.300 54.000 -0.024 0.000 0.829 84 D CB 0.449 41.230 40.800 -0.032 0.000 0.981 84 D HN 0.527 nan 8.370 nan 0.000 0.464 85 K N -0.042 120.335 120.400 -0.037 0.000 2.498 85 K HA 0.525 4.845 4.320 -0.000 0.000 0.254 85 K C -0.913 175.654 176.600 -0.055 0.000 0.933 85 K CA -0.517 55.745 56.287 -0.042 0.000 0.806 85 K CB 2.987 35.521 32.500 0.056 0.000 1.301 85 K HN -0.175 nan 8.250 nan 0.000 0.432 86 I N 2.915 123.402 120.570 -0.138 0.000 2.362 86 I HA 0.313 4.483 4.170 -0.000 0.000 0.289 86 I C -0.833 175.131 176.117 -0.256 0.000 0.994 86 I CA -0.624 60.582 61.300 -0.156 0.000 1.158 86 I CB 0.727 38.610 38.000 -0.196 0.000 1.315 86 I HN 0.392 nan 8.210 nan 0.000 0.451 87 F N 6.964 126.607 119.950 -0.512 0.000 2.411 87 F HA 0.368 4.895 4.527 -0.000 0.000 0.355 87 F C -0.121 175.417 175.800 -0.438 0.000 1.117 87 F CA -0.616 56.994 58.000 -0.650 0.000 1.139 87 F CB 1.208 39.340 39.000 -1.447 0.000 1.120 87 F HN 0.269 nan 8.300 nan 0.000 0.493 88 L N 6.360 127.468 121.223 -0.191 0.000 2.319 88 L HA 0.602 4.942 4.340 -0.000 0.000 0.281 88 L C -1.674 175.203 176.870 0.012 0.000 1.005 88 L CA -0.826 53.967 54.840 -0.079 0.000 0.828 88 L CB 1.347 43.341 42.059 -0.108 0.000 1.227 88 L HN 0.513 nan 8.230 nan 0.000 0.415 89 L N 7.160 128.440 121.223 0.095 0.000 2.377 89 L HA 0.747 5.087 4.340 -0.000 0.000 0.270 89 L C -1.376 175.597 176.870 0.172 0.000 0.991 89 L CA -0.007 54.928 54.840 0.158 0.000 0.851 89 L CB 1.070 43.252 42.059 0.204 0.000 1.218 89 L HN 0.702 nan 8.230 nan 0.000 0.420 90 I N 3.110 123.808 120.570 0.213 0.000 2.882 90 I HA 0.685 4.855 4.170 -0.000 0.000 0.298 90 I C 0.403 176.703 176.117 0.305 0.000 1.462 90 I CA 0.389 61.814 61.300 0.209 0.000 1.000 90 I CB 2.351 40.447 38.000 0.161 0.000 1.340 90 I HN 0.592 nan 8.210 nan 0.000 0.462 91 G N 2.531 111.473 108.800 0.236 0.000 2.624 91 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.190 91 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.190 91 G C 0.810 175.722 174.900 0.019 0.000 1.008 91 G CA 0.390 45.655 45.100 0.275 0.000 0.731 91 G HN 0.638 nan 8.290 nan 0.000 0.478 92 T N 0.977 115.525 114.554 -0.011 0.000 2.881 92 T HA -0.055 4.295 4.350 -0.000 0.000 0.270 92 T C 2.158 176.803 174.700 -0.092 0.000 1.068 92 T CA 2.026 64.061 62.100 -0.108 0.000 1.131 92 T CB -0.292 68.528 68.868 -0.079 0.000 0.871 92 T HN 0.342 nan 8.240 nan 0.000 0.479 93 N N 1.031 119.725 118.700 -0.009 0.000 2.416 93 N HA 0.007 4.747 4.740 -0.000 0.000 0.177 93 N C 1.310 176.833 175.510 0.021 0.000 1.036 93 N CA 0.850 53.915 53.050 0.024 0.000 0.901 93 N CB -0.247 38.285 38.487 0.075 0.000 0.976 93 N HN 0.515 nan 8.380 nan 0.000 0.444 94 D N 1.122 121.536 120.400 0.025 0.000 2.097 94 D HA -0.027 4.613 4.640 -0.000 0.000 0.195 94 D C 1.988 178.244 176.300 -0.073 0.000 0.989 94 D CA 0.700 54.746 54.000 0.077 0.000 0.827 94 D CB -0.067 40.911 40.800 0.297 0.000 0.966 94 D HN 0.202 nan 8.370 nan 0.000 0.456 95 I N 0.813 121.138 120.570 -0.408 0.000 2.127 95 I HA -0.187 3.983 4.170 -0.000 0.000 0.241 95 I C 2.560 178.554 176.117 -0.204 0.000 1.075 95 I CA 1.440 62.428 61.300 -0.521 0.000 1.334 95 I CB -0.652 36.892 38.000 -0.761 0.000 1.040 95 I HN 0.083 nan 8.210 nan 0.000 0.405 96 G N 0.713 109.447 108.800 -0.111 0.000 2.462 96 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.220 96 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.220 96 G C 1.576 176.547 174.900 0.119 0.000 1.121 96 G CA 0.611 45.730 45.100 0.031 0.000 0.758 96 G HN 0.223 nan 8.290 nan 0.000 0.559 97 K N 0.229 120.676 120.400 0.079 0.000 2.372 97 K HA 0.097 4.417 4.320 -0.000 0.000 0.200 97 K C 0.391 177.046 176.600 0.091 0.000 1.022 97 K CA 0.061 56.414 56.287 0.110 0.000 1.125 97 K CB 0.524 33.083 32.500 0.097 0.000 0.855 97 K HN 0.123 nan 8.250 nan 0.000 0.524 98 D N 0.822 121.257 120.400 0.059 0.000 2.800 98 D HA -0.141 4.499 4.640 -0.000 0.000 0.232 98 D C -0.725 175.650 176.300 0.126 0.000 1.137 98 D CA 0.329 54.373 54.000 0.073 0.000 0.718 98 D CB -1.355 39.477 40.800 0.053 0.000 1.084 98 D HN -0.118 nan 8.370 nan 0.000 0.432 99 V N 0.875 120.890 119.914 0.167 0.000 2.585 99 V HA 0.198 4.318 4.120 -0.000 0.000 0.296 99 V C -1.518 174.745 176.094 0.282 0.000 1.035 99 V CA -0.744 61.678 62.300 0.204 0.000 1.084 99 V CB 0.886 32.848 31.823 0.233 0.000 0.953 99 V HN 0.123 nan 8.190 nan 0.000 0.483 100 P HA 0.044 nan 4.420 nan 0.000 0.267 100 P C 0.881 178.195 177.300 0.024 0.000 1.205 100 P CA 0.146 63.316 63.100 0.117 0.000 0.765 100 P CB 0.829 32.555 31.700 0.044 0.000 0.828 101 V N 3.999 123.848 119.914 -0.108 0.000 2.317 101 V HA -0.354 3.766 4.120 -0.000 0.000 0.251 101 V C 1.639 177.462 176.094 -0.453 0.000 1.065 101 V CA 2.433 64.307 62.300 -0.710 0.000 1.049 101 V CB -0.976 30.292 31.823 -0.924 0.000 0.651 101 V HN 0.544 nan 8.190 nan 0.000 0.450 102 N N -0.399 118.158 118.700 -0.237 0.000 2.223 102 N HA -0.195 4.545 4.740 -0.000 0.000 0.185 102 N C 1.837 177.273 175.510 -0.124 0.000 1.016 102 N CA 1.546 54.498 53.050 -0.164 0.000 0.863 102 N CB -0.160 38.266 38.487 -0.102 0.000 0.983 102 N HN 0.690 nan 8.380 nan 0.000 0.429 103 E N 0.340 120.486 120.200 -0.090 0.000 2.047 103 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 103 E C 1.932 178.501 176.600 -0.052 0.000 0.987 103 E CA 0.930 57.302 56.400 -0.047 0.000 0.799 103 E CB -0.031 29.666 29.700 -0.004 0.000 0.752 103 E HN 0.397 nan 8.360 nan 0.000 0.449 104 A N 1.225 124.007 122.820 -0.064 0.000 1.902 104 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 104 A C 2.149 179.680 177.584 -0.088 0.000 1.181 104 A CA 0.925 52.950 52.037 -0.020 0.000 0.623 104 A CB -0.504 18.549 19.000 0.088 0.000 0.818 104 A HN 0.291 nan 8.150 nan 0.000 0.443 105 L N 0.040 121.163 121.223 -0.167 0.000 2.093 105 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 105 L C 2.044 178.840 176.870 -0.124 0.000 1.085 105 L CA 1.521 56.266 54.840 -0.158 0.000 0.755 105 L CB -1.510 40.447 42.059 -0.170 0.000 0.904 105 L HN 0.411 nan 8.230 nan 0.000 0.435 106 N N 0.439 119.080 118.700 -0.099 0.000 2.166 106 N HA -0.159 4.581 4.740 -0.000 0.000 0.186 106 N C 1.532 176.995 175.510 -0.078 0.000 1.019 106 N CA 0.916 53.921 53.050 -0.075 0.000 0.856 106 N CB -0.229 38.224 38.487 -0.057 0.000 0.993 106 N HN 0.345 nan 8.380 nan 0.000 0.426 107 N N 0.898 119.552 118.700 -0.077 0.000 2.142 107 N HA -0.038 4.702 4.740 -0.000 0.000 0.186 107 N C 1.917 177.362 175.510 -0.109 0.000 1.023 107 N CA 0.508 53.512 53.050 -0.077 0.000 0.852 107 N CB -0.422 38.029 38.487 -0.058 0.000 0.998 107 N HN 0.263 nan 8.380 nan 0.000 0.424 108 L N 1.042 122.181 121.223 -0.140 0.000 2.046 108 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 108 L C 2.414 179.156 176.870 -0.213 0.000 1.077 108 L CA 1.115 55.837 54.840 -0.197 0.000 0.747 108 L CB -0.380 41.500 42.059 -0.299 0.000 0.896 108 L HN 0.236 nan 8.230 nan 0.000 0.432 109 E N 0.372 120.460 120.200 -0.187 0.000 2.085 109 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 109 E C 2.202 178.679 176.600 -0.205 0.000 0.994 109 E CA 1.259 57.532 56.400 -0.211 0.000 0.801 109 E CB -0.001 29.641 29.700 -0.096 0.000 0.743 109 E HN 0.457 nan 8.360 nan 0.000 0.453 110 A N 0.822 123.563 122.820 -0.132 0.000 1.933 110 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 110 A C 2.140 179.657 177.584 -0.113 0.000 1.175 110 A CA 1.301 53.278 52.037 -0.100 0.000 0.628 110 A CB -0.581 18.380 19.000 -0.065 0.000 0.814 110 A HN 0.336 nan 8.150 nan 0.000 0.444 111 I N -0.397 120.095 120.570 -0.129 0.000 2.179 111 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 111 I C 2.307 178.331 176.117 -0.155 0.000 1.088 111 I CA 1.432 62.658 61.300 -0.122 0.000 1.357 111 I CB -0.339 37.584 38.000 -0.129 0.000 1.051 111 I HN 0.296 nan 8.210 nan 0.000 0.409 112 I N 0.215 120.640 120.570 -0.241 0.000 2.226 112 I HA -0.326 3.844 4.170 -0.000 0.000 0.245 112 I C 2.599 178.547 176.117 -0.282 0.000 1.100 112 I CA 1.551 62.659 61.300 -0.319 0.000 1.374 112 I CB -0.360 37.307 38.000 -0.555 0.000 1.057 112 I HN 0.311 nan 8.210 nan 0.000 0.413 113 Q N -0.439 119.201 119.800 -0.268 0.000 2.119 113 Q HA -0.177 4.163 4.340 -0.000 0.000 0.201 113 Q C 2.402 178.369 176.000 -0.055 0.000 0.972 113 Q CA 1.626 57.346 55.803 -0.138 0.000 0.847 113 Q CB -0.145 28.544 28.738 -0.081 0.000 0.903 113 Q HN 0.388 nan 8.270 nan 0.000 0.433 114 S N -0.002 115.668 115.700 -0.050 0.000 2.356 114 S HA -0.132 4.338 4.470 -0.000 0.000 0.223 114 S C 2.004 176.631 174.600 0.045 0.000 1.032 114 S CA 1.159 59.361 58.200 0.003 0.000 1.005 114 S CB -0.145 63.058 63.200 0.005 0.000 0.867 114 S HN 0.208 nan 8.310 nan 0.000 0.449 115 V N 2.178 122.107 119.914 0.025 0.000 2.407 115 V HA -0.124 3.996 4.120 -0.000 0.000 0.248 115 V C 2.774 178.924 176.094 0.093 0.000 1.055 115 V CA 1.658 64.010 62.300 0.086 0.000 1.049 115 V CB -1.318 30.489 31.823 -0.027 0.000 0.662 115 V HN 0.597 nan 8.190 nan 0.000 0.455 116 A N -0.019 122.815 122.820 0.024 0.000 1.972 116 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 116 A C 2.434 180.046 177.584 0.047 0.000 1.169 116 A CA 2.091 54.151 52.037 0.037 0.000 0.635 116 A CB -0.496 18.523 19.000 0.032 0.000 0.810 116 A HN 0.515 nan 8.150 nan 0.000 0.446 117 R N -0.780 119.744 120.500 0.040 0.000 2.062 117 R HA -0.087 4.253 4.340 -0.000 0.000 0.226 117 R C 0.949 177.253 176.300 0.007 0.000 1.125 117 R CA 1.578 57.693 56.100 0.024 0.000 0.966 117 R CB -0.144 30.168 30.300 0.020 0.000 0.861 117 R HN 0.383 nan 8.270 nan 0.000 0.433 118 D N -0.992 119.427 120.400 0.031 0.000 2.271 118 D HA -0.033 4.607 4.640 -0.000 0.000 0.206 118 D C -0.174 175.953 176.300 -0.289 0.000 0.967 118 D CA 0.933 54.886 54.000 -0.078 0.000 0.867 118 D CB 0.373 41.176 40.800 0.006 0.000 0.960 118 D HN 0.257 nan 8.370 nan 0.000 0.509 119 Y N 0.330 120.625 120.300 -0.010 0.000 2.562 119 Y HA 0.227 4.777 4.550 -0.000 0.000 0.363 119 Y C -1.650 174.240 175.900 -0.016 0.000 0.991 119 Y CA -1.604 56.487 58.100 -0.015 0.000 1.121 119 Y CB 1.517 39.962 38.460 -0.024 0.000 1.159 119 Y HN -0.090 nan 8.280 nan 0.000 0.651 120 P HA -0.134 nan 4.420 nan 0.000 0.222 120 P C 0.872 178.200 177.300 0.046 0.000 1.147 120 P CA 1.384 64.511 63.100 0.046 0.000 0.790 120 P CB 0.561 32.270 31.700 0.015 0.000 0.780 121 L N -1.576 119.677 121.223 0.049 0.000 2.640 121 L HA 0.164 4.504 4.340 -0.000 0.000 0.230 121 L C 0.686 177.580 176.870 0.039 0.000 1.123 121 L CA 0.086 54.948 54.840 0.037 0.000 0.900 121 L CB -0.457 41.618 42.059 0.027 0.000 1.146 121 L HN -0.179 nan 8.230 nan 0.000 0.484 122 T N 0.745 115.336 114.554 0.061 0.000 2.897 122 T HA 0.173 4.523 4.350 -0.000 0.000 0.294 122 T C 0.154 174.849 174.700 -0.008 0.000 1.004 122 T CA -0.223 61.896 62.100 0.031 0.000 1.106 122 T CB 1.060 69.958 68.868 0.051 0.000 0.949 122 T HN 0.115 nan 8.240 nan 0.000 0.520 123 E N 1.965 122.141 120.200 -0.039 0.000 2.249 123 E HA 0.363 4.713 4.350 -0.000 0.000 0.280 123 E C -0.385 176.135 176.600 -0.133 0.000 1.016 123 E CA -0.407 55.952 56.400 -0.068 0.000 0.830 123 E CB 1.247 30.908 29.700 -0.064 0.000 1.081 123 E HN 0.490 nan 8.360 nan 0.000 0.395 124 I N 3.369 123.851 120.570 -0.147 0.000 2.336 124 I HA 0.179 4.349 4.170 -0.000 0.000 0.292 124 I C -0.143 175.803 176.117 -0.285 0.000 0.991 124 I CA -0.828 60.342 61.300 -0.217 0.000 1.227 124 I CB 0.869 38.764 38.000 -0.176 0.000 1.366 124 I HN 0.114 nan 8.210 nan 0.000 0.466 125 K N 6.928 127.034 120.400 -0.490 0.000 2.334 125 K HA 0.370 4.690 4.320 -0.000 0.000 0.265 125 K C -0.860 175.461 176.600 -0.466 0.000 1.039 125 K CA -0.774 55.142 56.287 -0.617 0.000 0.920 125 K CB 1.553 33.268 32.500 -1.309 0.000 1.160 125 K HN 0.369 nan 8.250 nan 0.000 0.451 126 L N 4.952 126.018 121.223 -0.261 0.000 2.268 126 L HA 0.253 4.593 4.340 -0.000 0.000 0.289 126 L C -0.830 175.964 176.870 -0.127 0.000 1.064 126 L CA -0.595 54.176 54.840 -0.115 0.000 0.824 126 L CB 0.168 42.231 42.059 0.008 0.000 1.202 126 L HN 0.363 nan 8.230 nan 0.000 0.433 127 L N 3.724 124.882 121.223 -0.109 0.000 2.417 127 L HA 0.332 4.672 4.340 -0.000 0.000 0.268 127 L C 0.758 177.611 176.870 -0.030 0.000 1.158 127 L CA 0.413 55.153 54.840 -0.167 0.000 0.819 127 L CB 0.994 43.037 42.059 -0.027 0.000 1.112 127 L HN 0.816 nan 8.230 nan 0.000 0.458 128 S N 2.635 118.180 115.700 -0.259 0.000 2.552 128 S HA 0.252 4.722 4.470 -0.000 0.000 0.289 128 S C 0.241 174.914 174.600 0.121 0.000 1.304 128 S CA -0.687 57.552 58.200 0.066 0.000 1.063 128 S CB -0.215 63.026 63.200 0.070 0.000 0.848 128 S HN 0.372 nan 8.310 nan 0.000 0.499 129 I N 2.608 123.232 120.570 0.090 0.000 2.775 129 I HA -0.010 4.160 4.170 -0.000 0.000 0.290 129 I C 0.613 176.825 176.117 0.158 0.000 1.203 129 I CA -0.069 61.276 61.300 0.075 0.000 1.433 129 I CB 0.026 38.004 38.000 -0.037 0.000 1.354 129 I HN 0.529 nan 8.210 nan 0.000 0.579 130 L N 7.699 128.971 121.223 0.083 0.000 2.453 130 L HA 0.312 4.652 4.340 -0.000 0.000 0.261 130 L C -1.936 174.922 176.870 -0.021 0.000 1.179 130 L CA -1.750 53.103 54.840 0.021 0.000 0.813 130 L CB -0.040 41.975 42.059 -0.073 0.000 1.110 130 L HN 0.374 nan 8.230 nan 0.000 0.466 131 P HA 0.114 nan 4.420 nan 0.000 0.272 131 P C -0.697 176.479 177.300 -0.207 0.000 1.230 131 P CA -0.197 62.670 63.100 -0.387 0.000 0.788 131 P CB 1.068 32.211 31.700 -0.928 0.000 0.949 132 V N -1.670 118.167 119.914 -0.128 0.000 3.177 132 V HA 0.599 4.719 4.120 -0.000 0.000 0.319 132 V C -0.065 175.949 176.094 -0.133 0.000 1.125 132 V CA -1.032 61.187 62.300 -0.135 0.000 1.029 132 V CB 1.641 33.413 31.823 -0.086 0.000 1.119 132 V HN 0.519 nan 8.190 nan 0.000 0.452 133 N N 0.583 119.186 118.700 -0.163 0.000 2.444 133 N HA 0.302 5.042 4.740 -0.000 0.000 0.262 133 N C 0.297 175.840 175.510 0.056 0.000 0.974 133 N CA -0.222 52.772 53.050 -0.094 0.000 0.933 133 N CB 1.800 40.143 38.487 -0.240 0.000 1.137 133 N HN 0.852 nan 8.380 nan 0.000 0.498 134 E N 1.610 121.851 120.200 0.068 0.000 2.502 134 E HA 0.050 4.400 4.350 -0.000 0.000 0.194 134 E C 0.006 176.669 176.600 0.106 0.000 1.062 134 E CA 0.104 56.550 56.400 0.076 0.000 0.867 134 E CB 0.430 30.155 29.700 0.041 0.000 0.888 134 E HN 0.380 nan 8.360 nan 0.000 0.510 135 R N 1.342 121.943 120.500 0.167 0.000 2.679 135 R HA -0.021 4.319 4.340 -0.000 0.000 0.268 135 R C 1.369 177.702 176.300 0.054 0.000 1.044 135 R CA 0.044 56.203 56.100 0.100 0.000 1.105 135 R CB 0.433 30.784 30.300 0.085 0.000 0.989 135 R HN 0.150 nan 8.270 nan 0.000 0.447 136 E N 2.948 123.144 120.200 -0.006 0.000 2.160 136 E HA -0.269 4.081 4.350 -0.000 0.000 0.195 136 E C 1.122 177.687 176.600 -0.059 0.000 0.991 136 E CA 1.886 58.277 56.400 -0.015 0.000 0.810 136 E CB 0.185 29.872 29.700 -0.023 0.000 0.742 136 E HN 0.714 nan 8.360 nan 0.000 0.466 137 E N -0.894 119.199 120.200 -0.179 0.000 2.265 137 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 137 E C 0.887 177.318 176.600 -0.282 0.000 0.996 137 E CA 1.048 57.272 56.400 -0.293 0.000 0.832 137 E CB -0.356 29.057 29.700 -0.479 0.000 0.756 137 E HN 0.384 nan 8.360 nan 0.000 0.491 138 Y N 0.938 121.247 120.300 0.014 0.000 2.485 138 Y HA 0.233 4.783 4.550 -0.000 0.000 0.260 138 Y C 1.683 177.604 175.900 0.034 0.000 1.173 138 Y CA -0.333 57.780 58.100 0.021 0.000 1.252 138 Y CB 0.226 38.694 38.460 0.013 0.000 1.123 138 Y HN 0.005 nan 8.280 nan 0.000 0.524 139 Q N 0.148 120.037 119.800 0.148 0.000 2.234 139 Q HA -0.244 4.096 4.340 -0.000 0.000 0.206 139 Q C 1.667 177.751 176.000 0.141 0.000 0.980 139 Q CA 1.640 57.522 55.803 0.133 0.000 0.869 139 Q CB -0.072 28.723 28.738 0.095 0.000 0.912 139 Q HN 0.620 nan 8.270 nan 0.000 0.436 140 Q N -0.340 119.527 119.800 0.111 0.000 2.124 140 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 140 Q C 1.926 177.981 176.000 0.091 0.000 0.977 140 Q CA 1.390 57.241 55.803 0.080 0.000 0.850 140 Q CB -0.060 28.710 28.738 0.054 0.000 0.901 140 Q HN 0.376 nan 8.270 nan 0.000 0.429 141 A N -0.196 122.701 122.820 0.128 0.000 1.911 141 A HA -0.010 4.310 4.320 -0.000 0.000 0.212 141 A C 2.210 179.865 177.584 0.118 0.000 1.189 141 A CA 0.584 52.698 52.037 0.128 0.000 0.639 141 A CB -0.185 18.903 19.000 0.146 0.000 0.839 141 A HN 0.175 nan 8.150 nan 0.000 0.449 142 V N -1.740 118.250 119.914 0.127 0.000 2.407 142 V HA -0.054 4.066 4.120 -0.000 0.000 0.245 142 V C 1.540 177.731 176.094 0.162 0.000 1.041 142 V CA 1.581 63.938 62.300 0.095 0.000 1.040 142 V CB -1.032 30.835 31.823 0.073 0.000 0.671 142 V HN 0.632 nan 8.190 nan 0.000 0.455 143 Y N 0.243 120.554 120.300 0.019 0.000 2.875 143 Y HA -0.419 4.131 4.550 -0.000 0.000 0.467 143 Y C 1.418 177.317 175.900 -0.002 0.000 1.183 143 Y CA 1.698 59.805 58.100 0.011 0.000 2.568 143 Y CB -1.418 37.049 38.460 0.012 0.000 1.216 143 Y HN 0.228 nan 8.280 nan 0.000 0.629 144 I N 0.810 121.053 120.570 -0.545 0.000 3.564 144 I HA 0.188 4.358 4.170 -0.000 0.000 0.294 144 I C 0.915 176.894 176.117 -0.229 0.000 1.289 144 I CA 0.415 61.429 61.300 -0.477 0.000 1.325 144 I CB -0.463 37.150 38.000 -0.645 0.000 1.039 144 I HN 0.278 nan 8.210 nan 0.000 0.474 145 R N 2.452 122.866 120.500 -0.142 0.000 2.590 145 R HA 0.288 4.628 4.340 -0.000 0.000 0.274 145 R C 0.166 176.411 176.300 -0.091 0.000 1.061 145 R CA 0.403 56.427 56.100 -0.127 0.000 1.081 145 R CB 0.615 30.856 30.300 -0.098 0.000 0.984 145 R HN 0.535 nan 8.270 nan 0.000 0.448 146 S N 0.603 116.248 115.700 -0.091 0.000 2.569 146 S HA 0.273 4.743 4.470 -0.000 0.000 0.280 146 S C 0.236 174.828 174.600 -0.013 0.000 1.111 146 S CA -1.132 57.042 58.200 -0.042 0.000 0.887 146 S CB 1.747 64.923 63.200 -0.040 0.000 1.095 146 S HN 0.523 nan 8.310 nan 0.000 0.476 147 N N 1.379 120.106 118.700 0.045 0.000 2.309 147 N HA -0.112 4.628 4.740 -0.000 0.000 0.182 147 N C 1.468 177.012 175.510 0.056 0.000 1.018 147 N CA 1.307 54.439 53.050 0.136 0.000 0.876 147 N CB -0.282 38.344 38.487 0.233 0.000 0.972 147 N HN 0.897 nan 8.380 nan 0.000 0.434 148 E N 1.539 121.750 120.200 0.018 0.000 2.051 148 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 148 E C 1.482 178.071 176.600 -0.018 0.000 0.991 148 E CA 1.068 57.464 56.400 -0.007 0.000 0.799 148 E CB 0.167 29.867 29.700 -0.000 0.000 0.748 148 E HN 0.257 nan 8.360 nan 0.000 0.449 149 K N 0.300 120.682 120.400 -0.030 0.000 2.032 149 K HA -0.143 4.177 4.320 -0.000 0.000 0.209 149 K C 2.260 178.813 176.600 -0.078 0.000 1.048 149 K CA 1.655 57.917 56.287 -0.042 0.000 0.927 149 K CB -0.216 32.198 32.500 -0.143 0.000 0.712 149 K HN 0.213 nan 8.250 nan 0.000 0.441 150 I N 1.484 121.979 120.570 -0.126 0.000 2.163 150 I HA -0.333 3.837 4.170 -0.000 0.000 0.243 150 I C 2.460 178.507 176.117 -0.117 0.000 1.085 150 I CA 1.466 62.691 61.300 -0.124 0.000 1.347 150 I CB -0.263 37.742 38.000 0.009 0.000 1.044 150 I HN 0.241 nan 8.210 nan 0.000 0.408 151 Q N 0.255 119.934 119.800 -0.201 0.000 2.170 151 Q HA -0.182 4.158 4.340 -0.000 0.000 0.203 151 Q C 1.966 177.892 176.000 -0.123 0.000 0.976 151 Q CA 1.216 56.838 55.803 -0.301 0.000 0.858 151 Q CB -0.166 28.347 28.738 -0.375 0.000 0.907 151 Q HN 0.504 nan 8.270 nan 0.000 0.433 152 N N -0.204 118.487 118.700 -0.014 0.000 2.142 152 N HA -0.148 4.592 4.740 -0.000 0.000 0.186 152 N C 1.190 176.762 175.510 0.103 0.000 1.023 152 N CA 1.014 54.093 53.050 0.050 0.000 0.852 152 N CB -0.239 38.315 38.487 0.111 0.000 0.998 152 N HN 0.330 nan 8.380 nan 0.000 0.424 153 W N 2.006 123.208 121.300 -0.162 0.000 2.388 153 W HA 0.056 4.716 4.660 -0.000 0.000 0.294 153 W C 1.982 178.308 176.519 -0.322 0.000 1.212 153 W CA 0.382 57.604 57.345 -0.204 0.000 1.271 153 W CB -0.835 28.473 29.460 -0.252 0.000 1.126 153 W HN 0.099 nan 8.180 nan 0.000 0.535 154 N N 0.052 118.693 118.700 -0.098 0.000 2.166 154 N HA -0.171 4.569 4.740 -0.000 0.000 0.186 154 N C 1.588 176.973 175.510 -0.209 0.000 1.019 154 N CA 1.443 54.419 53.050 -0.124 0.000 0.856 154 N CB -0.748 37.738 38.487 -0.002 0.000 0.993 154 N HN 0.376 nan 8.380 nan 0.000 0.426 155 Q N 0.284 119.985 119.800 -0.165 0.000 2.096 155 Q HA -0.029 4.311 4.340 -0.000 0.000 0.204 155 Q C 2.055 177.951 176.000 -0.173 0.000 0.982 155 Q CA 1.627 57.315 55.803 -0.191 0.000 0.850 155 Q CB -0.143 28.523 28.738 -0.121 0.000 0.901 155 Q HN 0.408 nan 8.270 nan 0.000 0.422 156 A N 0.041 122.803 122.820 -0.096 0.000 1.898 156 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 156 A C 1.683 179.291 177.584 0.041 0.000 1.181 156 A CA 1.141 53.147 52.037 -0.051 0.000 0.620 156 A CB -0.723 18.226 19.000 -0.085 0.000 0.819 156 A HN 0.337 nan 8.150 nan 0.000 0.442 157 Y N -0.050 120.155 120.300 -0.159 0.000 2.128 157 Y HA -0.245 4.305 4.550 -0.000 0.000 0.284 157 Y C 2.656 178.371 175.900 -0.309 0.000 1.154 157 Y CA 1.348 59.379 58.100 -0.115 0.000 1.149 157 Y CB -0.993 37.529 38.460 0.104 0.000 0.976 157 Y HN 0.515 nan 8.280 nan 0.000 0.505 158 Q N 0.114 119.560 119.800 -0.590 0.000 2.084 158 Q HA -0.265 4.075 4.340 -0.000 0.000 0.202 158 Q C 2.253 178.100 176.000 -0.254 0.000 0.978 158 Q CA 1.944 57.295 55.803 -0.754 0.000 0.844 158 Q CB -0.121 28.053 28.738 -0.941 0.000 0.898 158 Q HN 0.620 nan 8.270 nan 0.000 0.426 159 E N -0.229 119.863 120.200 -0.180 0.000 2.077 159 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 159 E C 1.989 178.562 176.600 -0.044 0.000 0.989 159 E CA 1.029 57.372 56.400 -0.095 0.000 0.800 159 E CB -0.142 29.506 29.700 -0.086 0.000 0.746 159 E HN 0.336 nan 8.360 nan 0.000 0.452 160 L N 0.939 122.146 121.223 -0.027 0.000 2.017 160 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 160 L C 2.293 179.228 176.870 0.109 0.000 1.073 160 L CA 2.319 57.182 54.840 0.037 0.000 0.745 160 L CB -0.936 41.112 42.059 -0.019 0.000 0.894 160 L HN 0.205 nan 8.230 nan 0.000 0.432 161 A N -0.815 122.044 122.820 0.065 0.000 1.940 161 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 161 A C 2.482 180.124 177.584 0.097 0.000 1.176 161 A CA 2.170 54.271 52.037 0.107 0.000 0.631 161 A CB -1.215 17.872 19.000 0.144 0.000 0.814 161 A HN 0.704 nan 8.150 nan 0.000 0.446 162 S N -0.281 115.443 115.700 0.041 0.000 2.447 162 S HA 0.149 4.619 4.470 -0.000 0.000 0.233 162 S C 1.774 176.357 174.600 -0.028 0.000 1.006 162 S CA 1.126 59.331 58.200 0.008 0.000 0.957 162 S CB -0.411 62.777 63.200 -0.019 0.000 0.773 162 S HN 0.906 nan 8.310 nan 0.000 0.507 163 A N -0.669 122.125 122.820 -0.043 0.000 2.169 163 A HA 0.444 4.764 4.320 -0.000 0.000 0.212 163 A C 0.375 177.662 177.584 -0.494 0.000 1.153 163 A CA 0.060 51.951 52.037 -0.243 0.000 0.756 163 A CB -0.201 18.631 19.000 -0.280 0.000 0.813 163 A HN 0.584 nan 8.150 nan 0.000 0.471 167 V N 1.942 121.883 119.914 0.045 0.000 2.417 167 V HA 0.496 4.616 4.120 -0.000 0.000 0.291 167 V C -0.136 175.979 176.094 0.035 0.000 1.024 167 V CA -0.528 61.780 62.300 0.013 0.000 0.861 167 V CB 2.166 34.006 31.823 0.028 0.000 0.985 167 V HN 0.112 nan 8.190 nan 0.000 0.436 168 E N 3.641 123.840 120.200 -0.003 0.000 2.199 168 E HA 0.420 4.769 4.350 -0.000 0.000 0.265 168 E C -1.463 175.163 176.600 0.043 0.000 0.882 168 E CA -0.730 55.694 56.400 0.042 0.000 0.759 168 E CB 1.482 31.202 29.700 0.034 0.000 1.148 168 E HN 0.526 nan 8.360 nan 0.000 0.412 169 F N 4.792 124.726 119.950 -0.025 0.000 2.456 169 F HA 0.274 4.801 4.527 0.000 0.000 0.358 169 F C -0.884 174.873 175.800 -0.072 0.000 1.095 169 F CA -0.281 57.702 58.000 -0.029 0.000 1.216 169 F CB 0.875 39.891 39.000 0.027 0.000 1.125 169 F HN 0.183 nan 8.300 nan 0.000 0.549 170 V N 8.552 127.945 119.914 -0.869 0.000 2.293 170 V HA 0.294 4.414 4.120 -0.000 0.000 0.275 170 V C -2.190 173.369 176.094 -0.890 0.000 1.021 170 V CA -1.609 60.181 62.300 -0.849 0.000 0.815 170 V CB 1.018 32.304 31.823 -0.895 0.000 1.025 170 V HN 0.604 nan 8.190 nan 0.000 0.448 171 P HA 0.163 nan 4.420 nan 0.000 0.280 171 P C 0.451 177.714 177.300 -0.063 0.000 1.386 171 P CA 0.069 63.019 63.100 -0.251 0.000 0.899 171 P CB 1.432 33.190 31.700 0.096 0.000 1.098 172 V N 0.432 120.319 119.914 -0.045 0.000 3.605 172 V HA 0.132 4.252 4.120 -0.000 0.000 0.284 172 V C 1.832 177.996 176.094 0.117 0.000 1.386 172 V CA 0.064 62.392 62.300 0.047 0.000 1.053 172 V CB -1.410 30.426 31.823 0.022 0.000 0.857 172 V HN 0.160 nan 8.190 nan 0.000 0.436 173 F N 2.826 122.780 119.950 0.006 0.000 2.063 173 F HA -0.220 4.307 4.527 -0.000 0.000 0.298 173 F C 2.022 177.846 175.800 0.040 0.000 1.109 173 F CA 2.589 60.603 58.000 0.024 0.000 1.212 173 F CB -0.083 38.941 39.000 0.040 0.000 0.973 173 F HN 0.194 nan 8.300 nan 0.000 0.480 174 D N -0.374 120.224 120.400 0.329 0.000 2.264 174 D HA -0.150 4.490 4.640 -0.000 0.000 0.208 174 D C 2.296 178.658 176.300 0.102 0.000 0.966 174 D CA 1.384 55.519 54.000 0.224 0.000 0.864 174 D CB -0.816 40.123 40.800 0.231 0.000 0.933 174 D HN 0.529 nan 8.370 nan 0.000 0.499 175 C N -0.516 118.841 119.300 0.096 0.000 2.576 175 C HA 0.267 4.726 4.460 -0.000 0.000 0.267 175 C C 1.882 176.945 174.990 0.121 0.000 1.364 175 C CA -0.384 58.694 59.018 0.099 0.000 1.723 175 C CB -1.468 26.332 27.740 0.101 0.000 1.778 175 C HN 0.152 nan 8.230 nan 0.000 0.572 176 L N 1.557 122.808 121.223 0.047 0.000 2.766 176 L HA 0.211 4.551 4.340 -0.000 0.000 0.242 176 L C 1.105 177.966 176.870 -0.015 0.000 1.136 176 L CA 0.337 55.241 54.840 0.107 0.000 0.933 176 L CB -0.019 42.016 42.059 -0.039 0.000 1.241 176 L HN 0.447 nan 8.230 nan 0.000 0.522 177 T N -2.973 111.517 114.554 -0.106 0.000 2.928 177 T HA 0.427 4.777 4.350 -0.000 0.000 0.284 177 T C -0.238 174.394 174.700 -0.115 0.000 1.008 177 T CA -0.897 61.114 62.100 -0.149 0.000 1.057 177 T CB 1.926 70.709 68.868 -0.142 0.000 1.018 177 T HN 0.074 nan 8.240 nan 0.000 0.493 178 D N 1.253 121.580 120.400 -0.122 0.000 2.478 178 D HA 0.188 4.828 4.640 -0.000 0.000 0.269 178 D C 1.070 177.341 176.300 -0.048 0.000 1.232 178 D CA -0.707 53.232 54.000 -0.103 0.000 1.059 178 D CB 0.299 41.033 40.800 -0.110 0.000 1.104 178 D HN 0.471 nan 8.370 nan 0.000 0.566 179 Q N -0.850 118.928 119.800 -0.036 0.000 2.364 179 Q HA 0.112 4.452 4.340 -0.000 0.000 0.207 179 Q C 1.537 177.537 176.000 -0.000 0.000 0.970 179 Q CA 1.574 57.370 55.803 -0.012 0.000 0.888 179 Q CB -0.237 28.494 28.738 -0.011 0.000 0.951 179 Q HN 0.585 nan 8.270 nan 0.000 0.469 180 A N -0.373 122.443 122.820 -0.006 0.000 2.278 180 A HA 0.445 4.765 4.320 -0.000 0.000 0.212 180 A C 1.418 179.012 177.584 0.017 0.000 1.213 180 A CA 0.501 52.542 52.037 0.006 0.000 0.840 180 A CB -0.448 18.553 19.000 0.002 0.000 0.866 180 A HN 0.376 nan 8.150 nan 0.000 0.489 181 G N -1.152 107.658 108.800 0.017 0.000 2.143 181 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.248 181 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.248 181 G C -0.048 174.855 174.900 0.005 0.000 0.991 181 G CA 0.359 45.487 45.100 0.046 0.000 0.689 181 G HN 0.496 nan 8.290 nan 0.000 0.522 182 Q N -0.658 119.118 119.800 -0.041 0.000 2.235 182 Q HA 0.593 4.933 4.340 -0.000 0.000 0.256 182 Q C 0.468 176.379 176.000 -0.147 0.000 0.951 182 Q CA -1.268 54.490 55.803 -0.074 0.000 0.890 182 Q CB 1.679 30.395 28.738 -0.037 0.000 1.279 182 Q HN 0.456 nan 8.270 nan 0.000 0.444 183 L N 2.174 123.282 121.223 -0.190 0.000 2.667 183 L HA -0.086 4.254 4.340 -0.000 0.000 0.278 183 L C -0.024 176.744 176.870 -0.171 0.000 1.217 183 L CA 0.778 55.500 54.840 -0.197 0.000 0.935 183 L CB -0.028 41.902 42.059 -0.214 0.000 1.193 183 L HN 0.365 nan 8.230 nan 0.000 0.493 184 K N 5.377 125.658 120.400 -0.198 0.000 2.524 184 K HA -0.076 4.244 4.320 -0.000 0.000 0.279 184 K C 1.104 177.597 176.600 -0.179 0.000 0.993 184 K CA 0.163 56.279 56.287 -0.285 0.000 1.030 184 K CB 0.434 32.520 32.500 -0.690 0.000 0.891 184 K HN 0.593 nan 8.250 nan 0.000 0.488 185 K N 2.181 122.518 120.400 -0.105 0.000 2.074 185 K HA -0.209 4.111 4.320 -0.000 0.000 0.209 185 K C 1.729 178.326 176.600 -0.006 0.000 1.048 185 K CA 1.736 58.020 56.287 -0.005 0.000 0.926 185 K CB 0.053 32.601 32.500 0.081 0.000 0.713 185 K HN 0.653 nan 8.250 nan 0.000 0.444 186 E N 0.251 120.420 120.200 -0.051 0.000 2.418 186 E HA -0.179 4.171 4.350 -0.000 0.000 0.197 186 E C 0.951 177.653 176.600 0.170 0.000 1.026 186 E CA 1.047 57.462 56.400 0.023 0.000 0.862 186 E CB -0.072 29.624 29.700 -0.007 0.000 0.799 186 E HN 0.384 nan 8.360 nan 0.000 0.518 187 Y N 1.093 121.341 120.300 -0.086 0.000 2.466 187 Y HA 0.253 4.803 4.550 -0.000 0.000 0.272 187 Y C 0.800 176.603 175.900 -0.162 0.000 1.169 187 Y CA -0.151 57.873 58.100 -0.126 0.000 1.285 187 Y CB 0.301 38.671 38.460 -0.149 0.000 1.078 187 Y HN -0.068 nan 8.280 nan 0.000 0.523 188 T N -0.947 113.606 114.554 -0.001 0.000 2.907 188 T HA 0.353 4.703 4.350 -0.000 0.000 0.292 188 T C 1.127 175.804 174.700 -0.039 0.000 1.043 188 T CA 0.049 62.092 62.100 -0.095 0.000 1.003 188 T CB 1.499 70.211 68.868 -0.259 0.000 1.084 188 T HN 0.216 nan 8.240 nan 0.000 0.483 189 T N -0.150 114.401 114.554 -0.005 0.000 3.010 189 T HA 0.107 4.457 4.350 -0.000 0.000 0.252 189 T C 0.825 175.586 174.700 0.102 0.000 1.047 189 T CA 1.130 63.264 62.100 0.056 0.000 1.140 189 T CB -0.066 68.841 68.868 0.064 0.000 0.885 189 T HN 0.686 nan 8.240 nan 0.000 0.464 190 D N -0.551 119.888 120.400 0.064 0.000 2.538 190 D HA 0.337 4.977 4.640 -0.000 0.000 0.241 190 D C 1.403 177.712 176.300 0.015 0.000 1.297 190 D CA 0.277 54.372 54.000 0.158 0.000 0.804 190 D CB -0.087 40.828 40.800 0.192 0.000 1.122 190 D HN 0.579 nan 8.370 nan 0.000 0.519 191 G N 0.310 108.829 108.800 -0.468 0.000 2.213 191 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.226 191 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.226 191 G C 0.485 175.193 174.900 -0.320 0.000 0.992 191 G CA 0.452 45.124 45.100 -0.713 0.000 0.632 191 G HN 0.430 nan 8.290 nan 0.000 0.511 192 L N -0.299 120.800 121.223 -0.208 0.000 2.664 192 L HA 0.594 4.934 4.340 -0.000 0.000 0.198 192 L C 0.953 177.641 176.870 -0.304 0.000 1.057 192 L CA 0.617 55.310 54.840 -0.245 0.000 0.871 192 L CB -0.053 41.853 42.059 -0.255 0.000 1.364 192 L HN 0.271 nan 8.230 nan 0.000 0.483 193 H N 0.336 119.374 119.070 -0.053 0.000 2.547 193 H HA 0.517 5.073 4.556 -0.000 0.000 0.362 193 H C -0.581 174.667 175.328 -0.133 0.000 1.181 193 H CA -0.255 55.771 56.048 -0.036 0.000 1.376 193 H CB 0.668 30.481 29.762 0.085 0.000 1.488 193 H HN 0.093 nan 8.280 nan 0.000 0.583 194 L N 1.729 122.874 121.223 -0.130 0.000 2.334 194 L HA 0.253 4.593 4.340 -0.000 0.000 0.277 194 L C 0.603 177.370 176.870 -0.173 0.000 1.075 194 L CA -0.743 53.881 54.840 -0.360 0.000 0.804 194 L CB 1.275 42.734 42.059 -1.000 0.000 1.174 194 L HN 0.730 nan 8.230 nan 0.000 0.438 195 S N 2.013 117.652 115.700 -0.102 0.000 2.617 195 S HA 0.219 4.689 4.470 -0.000 0.000 0.259 195 S C 1.301 175.916 174.600 0.025 0.000 1.301 195 S CA -0.765 57.434 58.200 -0.001 0.000 0.984 195 S CB 0.972 64.186 63.200 0.023 0.000 0.954 195 S HN 0.445 nan 8.310 nan 0.000 0.572 196 I N 1.012 121.623 120.570 0.069 0.000 2.286 196 I HA -0.143 4.027 4.170 -0.000 0.000 0.248 196 I C 2.856 178.967 176.117 -0.009 0.000 1.115 196 I CA 1.691 63.033 61.300 0.071 0.000 1.392 196 I CB -2.303 35.716 38.000 0.031 0.000 1.065 196 I HN 0.861 nan 8.210 nan 0.000 0.418 197 A N 0.883 123.690 122.820 -0.022 0.000 1.908 197 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 197 A C 2.524 179.890 177.584 -0.363 0.000 1.181 197 A CA 1.891 53.889 52.037 -0.064 0.000 0.627 197 A CB -1.318 17.750 19.000 0.114 0.000 0.818 197 A HN 0.426 nan 8.150 nan 0.000 0.445 198 G N -1.708 106.860 108.800 -0.387 0.000 2.421 198 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.216 198 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.216 198 G C 1.502 176.055 174.900 -0.578 0.000 1.171 198 G CA 1.174 45.857 45.100 -0.695 0.000 0.775 198 G HN 0.596 nan 8.290 nan 0.000 0.543 199 Y N 0.652 120.728 120.300 -0.374 0.000 2.274 199 Y HA -0.119 4.431 4.550 0.000 0.000 0.290 199 Y C 3.258 178.949 175.900 -0.347 0.000 1.145 199 Y CA 1.415 59.255 58.100 -0.433 0.000 1.203 199 Y CB 0.033 38.219 38.460 -0.455 0.000 0.984 199 Y HN 0.244 nan 8.280 nan 0.000 0.533 200 Q N -0.434 119.280 119.800 -0.144 0.000 2.084 200 Q HA -0.194 4.146 4.340 -0.000 0.000 0.202 200 Q C 2.598 178.503 176.000 -0.158 0.000 0.978 200 Q CA 1.284 57.003 55.803 -0.141 0.000 0.844 200 Q CB -0.295 28.377 28.738 -0.110 0.000 0.898 200 Q HN 0.528 nan 8.270 nan 0.000 0.426 201 A N 0.827 123.467 122.820 -0.299 0.000 1.902 201 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 201 A C 2.039 179.550 177.584 -0.123 0.000 1.181 201 A CA 1.193 53.075 52.037 -0.258 0.000 0.623 201 A CB -0.658 18.009 19.000 -0.556 0.000 0.818 201 A HN 0.354 nan 8.150 nan 0.000 0.443 202 L N 0.136 121.269 121.223 -0.151 0.000 2.017 202 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 202 L C 2.488 179.457 176.870 0.164 0.000 1.073 202 L CA 2.676 57.521 54.840 0.008 0.000 0.745 202 L CB -0.782 41.260 42.059 -0.028 0.000 0.894 202 L HN 0.293 nan 8.230 nan 0.000 0.432 203 S N -0.447 115.319 115.700 0.110 0.000 2.368 203 S HA -0.247 4.223 4.470 -0.000 0.000 0.225 203 S C 1.959 176.682 174.600 0.204 0.000 1.030 203 S CA 1.628 59.890 58.200 0.104 0.000 0.999 203 S CB -0.379 62.609 63.200 -0.354 0.000 0.844 203 S HN 0.482 nan 8.310 nan 0.000 0.459 204 K N 1.067 121.530 120.400 0.106 0.000 2.057 204 K HA -0.081 4.239 4.320 -0.000 0.000 0.207 204 K C 2.406 179.124 176.600 0.197 0.000 1.049 204 K CA 1.475 57.842 56.287 0.133 0.000 0.931 204 K CB -0.326 32.218 32.500 0.073 0.000 0.714 204 K HN 0.246 nan 8.250 nan 0.000 0.440 205 S N 0.584 116.405 115.700 0.201 0.000 2.368 205 S HA -0.047 4.423 4.470 -0.000 0.000 0.225 205 S C 1.821 176.658 174.600 0.394 0.000 1.030 205 S CA 0.980 59.332 58.200 0.253 0.000 0.999 205 S CB -0.158 63.161 63.200 0.199 0.000 0.844 205 S HN 0.348 nan 8.310 nan 0.000 0.459 206 L N 0.985 122.466 121.223 0.429 0.000 2.291 206 L HA 0.000 4.340 4.340 -0.000 0.000 0.214 206 L C 2.507 179.697 176.870 0.533 0.000 1.120 206 L CA 0.652 55.821 54.840 0.549 0.000 0.799 206 L CB -0.389 42.004 42.059 0.556 0.000 0.925 206 L HN 0.232 nan 8.230 nan 0.000 0.446 207 K N 0.335 121.003 120.400 0.447 0.000 2.044 207 K HA -0.225 4.095 4.320 -0.000 0.000 0.210 207 K C 1.482 178.280 176.600 0.329 0.000 1.049 207 K CA 1.721 58.232 56.287 0.373 0.000 0.927 207 K CB -0.341 32.352 32.500 0.322 0.000 0.713 207 K HN 0.294 nan 8.250 nan 0.000 0.443 208 D N -0.176 120.367 120.400 0.238 0.000 2.219 208 D HA -0.099 4.541 4.640 -0.000 0.000 0.205 208 D C 1.661 178.014 176.300 0.088 0.000 0.970 208 D CA 0.890 54.952 54.000 0.102 0.000 0.851 208 D CB -0.238 40.501 40.800 -0.102 0.000 0.943 208 D HN 0.288 nan 8.370 nan 0.000 0.488 209 Y N 0.291 120.733 120.300 0.237 0.000 2.571 209 Y HA 0.075 4.625 4.550 -0.000 0.000 0.294 209 Y C 2.042 178.113 175.900 0.285 0.000 1.141 209 Y CA 0.184 58.419 58.100 0.226 0.000 1.308 209 Y CB -0.236 38.354 38.460 0.217 0.000 1.002 209 Y HN -0.035 nan 8.280 nan 0.000 0.551 210 L N -1.355 120.060 121.223 0.321 0.000 2.362 210 L HA -0.121 4.219 4.340 -0.000 0.000 0.219 210 L C 0.033 176.722 176.870 -0.301 0.000 1.134 210 L CA 0.714 55.529 54.840 -0.042 0.000 0.807 210 L CB -0.413 41.417 42.059 -0.382 0.000 0.927 210 L HN 0.192 nan 8.230 nan 0.000 0.447 211 Y N 0.000 120.345 120.300 0.074 0.000 2.660 211 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 211 Y CA 0.000 58.121 58.100 0.035 0.000 1.940 211 Y CB 0.000 38.468 38.460 0.013 0.000 1.050 211 Y HN 0.000 nan 8.280 nan 0.000 0.758