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 3cm0_1_A DATA FIRST_RESID 3 DATA SEQUENCE VGQAVIFLGP PGAGKGTQAS RLAQELGFKK LSTGDILRDH VARGTPLGER DATA SEQUENCE VRPIMERGDL VPDDLILELI REELAERVIF DGFPRTLAQA EALDRLLSET DATA SEQUENCE GTRLLGVVLV EVPEEELVRR ILRRAELEGR SDDNEETVRR RLEVYREKTE DATA SEQUENCE PLVGYYEARG VLKRVDGLGT PDEVYARIRA ALGI 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.098 176.094 0.007 0.000 1.182 3 V CA 0.000 62.307 62.300 0.012 0.000 1.235 3 V CB 0.000 31.828 31.823 0.008 0.000 1.184 4 G N 1.117 109.928 108.800 0.019 0.000 2.649 4 G HA2 0.745 4.704 3.960 -0.002 0.000 0.290 4 G HA3 0.745 4.704 3.960 -0.002 0.000 0.290 4 G C -1.987 172.938 174.900 0.041 0.000 1.426 4 G CA -0.701 44.407 45.100 0.014 0.000 0.794 4 G HN 0.986 nan 8.290 nan 0.000 0.483 5 Q N -1.052 118.777 119.800 0.049 0.000 2.331 5 Q HA 0.668 5.007 4.340 -0.002 0.000 0.272 5 Q C -0.857 175.296 176.000 0.256 0.000 1.062 5 Q CA -0.887 54.997 55.803 0.134 0.000 0.806 5 Q CB 2.756 31.573 28.738 0.132 0.000 1.312 5 Q HN 0.904 nan 8.270 nan 0.000 0.431 6 A N 1.547 124.538 122.820 0.284 0.000 2.413 6 A HA 0.874 5.193 4.320 -0.002 0.000 0.307 6 A C -1.182 176.557 177.584 0.258 0.000 1.087 6 A CA -0.556 51.689 52.037 0.346 0.000 0.750 6 A CB 1.674 20.900 19.000 0.377 0.000 1.296 6 A HN 0.402 nan 8.150 nan 0.000 0.423 7 V N 2.132 122.180 119.914 0.223 0.000 2.709 7 V HA 0.484 4.603 4.120 -0.002 0.000 0.308 7 V C -0.711 175.475 176.094 0.153 0.000 1.062 7 V CA -0.216 62.104 62.300 0.034 0.000 0.901 7 V CB 1.727 33.441 31.823 -0.182 0.000 1.003 7 V HN 0.766 nan 8.190 nan 0.000 0.425 8 I N 4.011 124.579 120.570 -0.003 0.000 2.433 8 I HA 0.513 4.682 4.170 -0.002 0.000 0.292 8 I C -1.121 174.946 176.117 -0.084 0.000 1.001 8 I CA -0.308 61.045 61.300 0.089 0.000 1.119 8 I CB 1.822 39.774 38.000 -0.079 0.000 1.289 8 I HN 0.429 nan 8.210 nan 0.000 0.438 9 F N 6.347 126.330 119.950 0.054 0.000 2.436 9 F HA 0.594 5.120 4.527 -0.002 0.000 0.340 9 F C -0.250 175.586 175.800 0.059 0.000 1.113 9 F CA -0.516 57.504 58.000 0.033 0.000 1.022 9 F CB 1.387 40.408 39.000 0.035 0.000 1.128 9 F HN 0.090 nan 8.300 nan 0.000 0.466 10 L N 2.560 123.899 121.223 0.193 0.000 2.370 10 L HA 0.979 5.318 4.340 -0.002 0.000 0.266 10 L C -0.136 176.864 176.870 0.216 0.000 1.002 10 L CA -0.826 54.134 54.840 0.200 0.000 0.818 10 L CB 2.295 44.446 42.059 0.153 0.000 1.325 10 L HN 0.771 nan 8.230 nan 0.000 0.418 11 G N 1.663 110.612 108.800 0.249 0.000 2.404 11 G HA2 0.379 4.338 3.960 -0.002 0.000 0.298 11 G HA3 0.379 4.338 3.960 -0.002 0.000 0.298 11 G C -3.347 171.433 174.900 -0.200 0.000 1.577 11 G CA -0.580 44.595 45.100 0.125 0.000 0.847 11 G HN 0.272 nan 8.290 nan 0.000 0.598 12 P HA 0.408 nan 4.420 nan 0.000 0.276 12 P C -2.732 174.291 177.300 -0.463 0.000 1.252 12 P CA -1.338 61.075 63.100 -1.145 0.000 0.802 12 P CB 0.507 31.685 31.700 -0.869 0.000 1.035 13 P HA 0.109 nan 4.420 nan 0.000 0.268 13 P C 0.997 178.217 177.300 -0.133 0.000 1.205 13 P CA 1.268 64.267 63.100 -0.169 0.000 0.771 13 P CB -0.186 31.444 31.700 -0.118 0.000 0.858 14 G N 2.189 110.938 108.800 -0.085 0.000 2.195 14 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.246 14 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.246 14 G C 0.961 175.829 174.900 -0.052 0.000 0.984 14 G CA 0.273 45.337 45.100 -0.060 0.000 0.633 14 G HN 0.699 nan 8.290 nan 0.000 0.525 15 A N 0.299 123.081 122.820 -0.063 0.000 2.218 15 A HA 0.565 4.884 4.320 -0.002 0.000 0.209 15 A C 2.512 180.088 177.584 -0.012 0.000 1.168 15 A CA 1.757 53.773 52.037 -0.033 0.000 0.804 15 A CB -0.500 18.479 19.000 -0.036 0.000 0.834 15 A HN 2.406 nan 8.150 nan 0.000 0.482 16 G N 0.750 109.535 108.800 -0.024 0.000 2.198 16 G HA2 -0.382 3.577 3.960 -0.002 0.000 0.260 16 G HA3 -0.382 3.577 3.960 -0.002 0.000 0.260 16 G C 0.845 175.735 174.900 -0.018 0.000 1.025 16 G CA 1.042 46.129 45.100 -0.022 0.000 0.769 16 G HN 0.904 nan 8.290 nan 0.000 0.507 17 K N -0.956 119.441 120.400 -0.004 0.000 2.148 17 K HA 0.191 4.510 4.320 -0.002 0.000 0.204 17 K C 2.496 179.014 176.600 -0.136 0.000 1.050 17 K CA 1.512 57.809 56.287 0.017 0.000 0.942 17 K CB -0.437 32.134 32.500 0.119 0.000 0.724 17 K HN 0.492 nan 8.250 nan 0.000 0.446 18 G N 0.823 109.558 108.800 -0.109 0.000 2.402 18 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.216 18 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.216 18 G C 1.398 176.185 174.900 -0.187 0.000 1.162 18 G CA 1.215 46.223 45.100 -0.154 0.000 0.777 18 G HN 0.365 nan 8.290 nan 0.000 0.539 19 T N 0.836 115.311 114.554 -0.131 0.000 2.788 19 T HA -0.088 4.261 4.350 -0.002 0.000 0.268 19 T C 2.482 177.093 174.700 -0.149 0.000 1.044 19 T CA 1.240 63.268 62.100 -0.120 0.000 1.139 19 T CB -0.102 68.718 68.868 -0.081 0.000 0.867 19 T HN 0.158 nan 8.240 nan 0.000 0.454 20 Q N 0.702 120.411 119.800 -0.151 0.000 2.123 20 Q HA 0.113 4.452 4.340 -0.002 0.000 0.199 20 Q C 2.755 178.571 176.000 -0.307 0.000 0.966 20 Q CA 1.320 57.067 55.803 -0.093 0.000 0.845 20 Q CB -0.648 28.129 28.738 0.066 0.000 0.907 20 Q HN 0.571 nan 8.270 nan 0.000 0.439 21 A N 0.665 123.020 122.820 -0.775 0.000 1.902 21 A HA -0.155 4.164 4.320 -0.002 0.000 0.217 21 A C 2.464 179.817 177.584 -0.385 0.000 1.181 21 A CA 1.849 53.252 52.037 -1.057 0.000 0.623 21 A CB -0.533 17.810 19.000 -1.095 0.000 0.818 21 A HN 0.306 nan 8.150 nan 0.000 0.443 22 S N -1.092 114.449 115.700 -0.266 0.000 2.382 22 S HA -0.143 4.326 4.470 -0.002 0.000 0.228 22 S C 2.073 176.611 174.600 -0.104 0.000 1.027 22 S CA 1.409 59.522 58.200 -0.145 0.000 0.991 22 S CB -0.277 62.850 63.200 -0.122 0.000 0.823 22 S HN 0.687 nan 8.310 nan 0.000 0.469 23 R N 0.583 121.009 120.500 -0.125 0.000 2.073 23 R HA 0.035 4.374 4.340 -0.002 0.000 0.229 23 R C 2.242 178.541 176.300 -0.002 0.000 1.120 23 R CA 0.894 56.908 56.100 -0.143 0.000 0.967 23 R CB -0.367 29.731 30.300 -0.337 0.000 0.862 23 R HN 0.315 nan 8.270 nan 0.000 0.436 24 L N 0.786 122.098 121.223 0.150 0.000 2.083 24 L HA -0.004 4.336 4.340 -0.002 0.000 0.209 24 L C 2.190 179.145 176.870 0.142 0.000 1.083 24 L CA 1.966 56.959 54.840 0.256 0.000 0.752 24 L CB -0.540 41.630 42.059 0.184 0.000 0.899 24 L HN 0.279 nan 8.230 nan 0.000 0.433 25 A N -0.962 121.900 122.820 0.070 0.000 1.845 25 A HA -0.266 4.054 4.320 -0.002 0.000 0.215 25 A C 2.182 179.850 177.584 0.139 0.000 1.195 25 A CA 1.890 54.006 52.037 0.133 0.000 0.616 25 A CB -0.663 18.366 19.000 0.049 0.000 0.832 25 A HN 0.615 nan 8.150 nan 0.000 0.443 26 Q N -0.587 119.252 119.800 0.064 0.000 2.096 26 Q HA -0.205 4.134 4.340 -0.002 0.000 0.204 26 Q C 2.015 178.056 176.000 0.068 0.000 0.982 26 Q CA 1.712 57.540 55.803 0.042 0.000 0.850 26 Q CB -0.203 28.531 28.738 -0.005 0.000 0.901 26 Q HN 0.768 nan 8.270 nan 0.000 0.422 27 E N 0.171 120.428 120.200 0.096 0.000 2.112 27 E HA -0.059 4.290 4.350 -0.002 0.000 0.190 27 E C 1.557 178.252 176.600 0.159 0.000 0.979 27 E CA 0.673 57.146 56.400 0.121 0.000 0.814 27 E CB 0.222 30.020 29.700 0.163 0.000 0.762 27 E HN 0.314 nan 8.360 nan 0.000 0.460 28 L N -0.536 120.831 121.223 0.239 0.000 2.693 28 L HA 0.276 4.615 4.340 -0.002 0.000 0.235 28 L C 0.882 177.867 176.870 0.192 0.000 1.127 28 L CA 0.153 55.154 54.840 0.269 0.000 0.914 28 L CB 0.553 42.880 42.059 0.445 0.000 1.193 28 L HN 0.218 nan 8.230 nan 0.000 0.502 29 G N 0.566 109.466 108.800 0.166 0.000 2.171 29 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.238 29 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.238 29 G C -0.147 174.740 174.900 -0.022 0.000 1.039 29 G CA -0.363 44.763 45.100 0.042 0.000 0.759 29 G HN 0.181 nan 8.290 nan 0.000 0.501 30 F N 0.023 119.981 119.950 0.013 0.000 2.399 30 F HA 0.537 5.064 4.527 -0.002 0.000 0.334 30 F C 0.859 176.643 175.800 -0.026 0.000 1.097 30 F CA -0.613 57.387 58.000 0.000 0.000 1.076 30 F CB 1.426 40.440 39.000 0.024 0.000 1.162 30 F HN 0.016 nan 8.300 nan 0.000 0.495 31 K N 3.707 124.169 120.400 0.102 0.000 2.285 31 K HA 0.170 4.490 4.320 -0.002 0.000 0.286 31 K C -0.506 176.090 176.600 -0.007 0.000 1.072 31 K CA -0.600 55.700 56.287 0.022 0.000 0.913 31 K CB 0.613 33.096 32.500 -0.030 0.000 1.067 31 K HN 0.538 nan 8.250 nan 0.000 0.479 32 K N 6.373 126.763 120.400 -0.017 0.000 2.310 32 K HA 0.165 4.484 4.320 -0.002 0.000 0.290 32 K C -0.657 175.889 176.600 -0.090 0.000 1.077 32 K CA -0.411 55.841 56.287 -0.058 0.000 0.922 32 K CB 0.377 32.850 32.500 -0.045 0.000 1.057 32 K HN 0.570 nan 8.250 nan 0.000 0.479 33 L N 2.615 123.739 121.223 -0.164 0.000 2.375 33 L HA 0.285 4.624 4.340 -0.002 0.000 0.271 33 L C 0.219 177.062 176.870 -0.045 0.000 1.107 33 L CA -0.595 54.163 54.840 -0.138 0.000 0.806 33 L CB 1.595 43.499 42.059 -0.258 0.000 1.146 33 L HN 0.595 nan 8.230 nan 0.000 0.447 34 S N -0.244 115.443 115.700 -0.022 0.000 2.779 34 S HA 0.219 4.688 4.470 -0.002 0.000 0.293 34 S C 0.761 175.364 174.600 0.004 0.000 1.150 34 S CA -0.249 57.959 58.200 0.014 0.000 1.057 34 S CB 1.286 64.493 63.200 0.011 0.000 1.021 34 S HN 0.803 nan 8.310 nan 0.000 0.485 35 T N 2.735 117.289 114.554 0.000 0.000 2.746 35 T HA -0.022 4.327 4.350 -0.002 0.000 0.267 35 T C 2.073 176.782 174.700 0.015 0.000 1.039 35 T CA 1.635 63.719 62.100 -0.026 0.000 1.142 35 T CB -1.153 67.665 68.868 -0.083 0.000 0.866 35 T HN 0.756 nan 8.240 nan 0.000 0.444 36 G N 1.702 110.522 108.800 0.034 0.000 2.446 36 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.217 36 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.217 36 G C 1.390 176.308 174.900 0.030 0.000 1.168 36 G CA 1.077 46.199 45.100 0.037 0.000 0.771 36 G HN 0.475 nan 8.290 nan 0.000 0.551 37 D N 0.703 121.115 120.400 0.021 0.000 2.097 37 D HA -0.085 4.554 4.640 -0.002 0.000 0.195 37 D C 2.603 178.910 176.300 0.012 0.000 0.989 37 D CA 0.611 54.617 54.000 0.010 0.000 0.827 37 D CB -0.264 40.535 40.800 -0.001 0.000 0.966 37 D HN 0.395 nan 8.370 nan 0.000 0.456 38 I N 0.384 120.966 120.570 0.020 0.000 2.163 38 I HA -0.258 3.912 4.170 -0.002 0.000 0.243 38 I C 2.397 178.589 176.117 0.125 0.000 1.085 38 I CA 0.616 61.943 61.300 0.044 0.000 1.347 38 I CB -0.215 37.823 38.000 0.063 0.000 1.044 38 I HN 0.005 nan 8.210 nan 0.000 0.408 39 L N 0.992 122.284 121.223 0.115 0.000 2.046 39 L HA -0.184 4.155 4.340 -0.002 0.000 0.208 39 L C 2.662 179.595 176.870 0.105 0.000 1.077 39 L CA 1.749 56.665 54.840 0.128 0.000 0.747 39 L CB -0.720 41.376 42.059 0.062 0.000 0.896 39 L HN 0.096 nan 8.230 nan 0.000 0.432 40 R N -0.690 119.845 120.500 0.059 0.000 2.091 40 R HA -0.226 4.113 4.340 -0.002 0.000 0.238 40 R C 2.055 178.375 176.300 0.032 0.000 1.136 40 R CA 1.952 58.076 56.100 0.039 0.000 0.959 40 R CB -0.386 29.927 30.300 0.023 0.000 0.856 40 R HN 0.485 nan 8.270 nan 0.000 0.437 41 D N -0.557 119.849 120.400 0.010 0.000 2.097 41 D HA -0.197 4.442 4.640 -0.002 0.000 0.195 41 D C 1.830 178.106 176.300 -0.041 0.000 0.989 41 D CA 1.353 55.328 54.000 -0.041 0.000 0.827 41 D CB -0.051 40.689 40.800 -0.099 0.000 0.966 41 D HN 0.315 nan 8.370 nan 0.000 0.456 42 H N -0.542 118.525 119.070 -0.005 0.000 2.319 42 H HA -0.080 4.475 4.556 -0.001 0.000 0.299 42 H C 2.305 177.632 175.328 -0.002 0.000 1.092 42 H CA 1.345 57.391 56.048 -0.004 0.000 1.302 42 H CB -0.340 29.419 29.762 -0.004 0.000 1.373 42 H HN 0.115 nan 8.280 nan 0.000 0.497 43 V N 0.974 120.968 119.914 0.133 0.000 2.358 43 V HA -0.224 3.895 4.120 -0.002 0.000 0.246 43 V C 2.831 178.952 176.094 0.044 0.000 1.047 43 V CA 1.354 63.697 62.300 0.072 0.000 1.035 43 V CB -1.012 30.841 31.823 0.050 0.000 0.658 43 V HN 0.454 nan 8.190 nan 0.000 0.452 44 A N 0.433 123.272 122.820 0.031 0.000 1.859 44 A HA -0.264 4.055 4.320 -0.002 0.000 0.217 44 A C 2.277 179.867 177.584 0.010 0.000 1.198 44 A CA 2.024 54.069 52.037 0.014 0.000 0.629 44 A CB -0.570 18.431 19.000 0.002 0.000 0.830 44 A HN 0.522 nan 8.150 nan 0.000 0.446 45 R N -0.934 119.569 120.500 0.005 0.000 2.357 45 R HA 0.119 4.459 4.340 -0.002 0.000 0.202 45 R C 1.194 177.505 176.300 0.020 0.000 1.047 45 R CA 0.467 56.569 56.100 0.002 0.000 1.034 45 R CB -0.470 29.819 30.300 -0.018 0.000 0.875 45 R HN 0.774 nan 8.270 nan 0.000 0.473 46 G N 2.128 110.948 108.800 0.032 0.000 2.249 46 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.273 46 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.273 46 G C 0.358 175.286 174.900 0.045 0.000 1.036 46 G CA 0.640 45.760 45.100 0.034 0.000 0.824 46 G HN 0.491 nan 8.290 nan 0.000 0.504 47 T N -2.738 111.863 114.554 0.078 0.000 2.802 47 T HA 0.471 4.820 4.350 -0.002 0.000 0.305 47 T C -0.483 174.257 174.700 0.068 0.000 1.053 47 T CA -0.506 61.654 62.100 0.100 0.000 1.058 47 T CB 1.448 70.453 68.868 0.228 0.000 0.988 47 T HN -0.034 nan 8.240 nan 0.000 0.539 48 P HA -0.047 nan 4.420 nan 0.000 0.216 48 P C 1.653 178.948 177.300 -0.009 0.000 1.150 48 P CA 0.321 63.432 63.100 0.018 0.000 0.837 48 P CB -0.050 31.659 31.700 0.014 0.000 0.786 49 L N -0.309 120.893 121.223 -0.035 0.000 2.056 49 L HA 0.020 4.359 4.340 -0.002 0.000 0.207 49 L C 2.251 179.060 176.870 -0.101 0.000 1.078 49 L CA 2.293 57.050 54.840 -0.139 0.000 0.749 49 L CB -1.694 40.134 42.059 -0.385 0.000 0.901 49 L HN -0.053 nan 8.230 nan 0.000 0.433 50 G N -1.025 107.765 108.800 -0.016 0.000 2.440 50 G HA2 -0.243 3.717 3.960 -0.002 0.000 0.218 50 G HA3 -0.243 3.717 3.960 -0.002 0.000 0.218 50 G C 1.398 176.305 174.900 0.013 0.000 1.154 50 G CA 0.660 45.780 45.100 0.033 0.000 0.767 50 G HN 0.422 nan 8.290 nan 0.000 0.552 51 E N 0.380 120.587 120.200 0.011 0.000 2.268 51 E HA -0.020 4.329 4.350 -0.002 0.000 0.195 51 E C 2.680 179.277 176.600 -0.004 0.000 0.995 51 E CA 0.295 56.698 56.400 0.006 0.000 0.836 51 E CB -0.136 29.569 29.700 0.008 0.000 0.763 51 E HN 0.344 nan 8.360 nan 0.000 0.491 52 R N 0.389 120.880 120.500 -0.015 0.000 2.093 52 R HA -0.030 4.309 4.340 -0.002 0.000 0.224 52 R C 2.443 178.731 176.300 -0.019 0.000 1.101 52 R CA 1.190 57.279 56.100 -0.019 0.000 0.979 52 R CB -0.503 29.778 30.300 -0.031 0.000 0.877 52 R HN 0.229 nan 8.270 nan 0.000 0.441 53 V N -0.800 119.099 119.914 -0.024 0.000 2.951 53 V HA -0.002 4.117 4.120 -0.002 0.000 0.255 53 V C 2.405 178.497 176.094 -0.003 0.000 1.088 53 V CA 1.066 63.356 62.300 -0.017 0.000 1.109 53 V CB -0.540 31.268 31.823 -0.025 0.000 0.724 53 V HN 0.118 nan 8.190 nan 0.000 0.471 54 R N 2.099 122.600 120.500 0.002 0.000 2.113 54 R HA -0.121 4.218 4.340 -0.002 0.000 0.244 54 R C 0.157 176.460 176.300 0.006 0.000 1.142 54 R CA 2.562 58.666 56.100 0.007 0.000 0.953 54 R CB -1.689 28.616 30.300 0.009 0.000 0.860 54 R HN 0.558 nan 8.270 nan 0.000 0.438 55 P HA -0.157 nan 4.420 nan 0.000 0.218 55 P C 1.431 178.733 177.300 0.003 0.000 1.149 55 P CA 1.431 64.532 63.100 0.003 0.000 0.817 55 P CB -0.133 31.568 31.700 0.001 0.000 0.785 56 I N -1.020 119.552 120.570 0.003 0.000 2.202 56 I HA -0.214 3.955 4.170 -0.002 0.000 0.242 56 I C 2.821 178.942 176.117 0.007 0.000 1.091 56 I CA 1.535 62.838 61.300 0.004 0.000 1.368 56 I CB -0.586 37.416 38.000 0.003 0.000 1.058 56 I HN -0.154 nan 8.210 nan 0.000 0.410 57 M N -0.015 119.590 119.600 0.008 0.000 2.132 57 M HA -0.199 4.280 4.480 -0.002 0.000 0.263 57 M C 2.152 178.458 176.300 0.010 0.000 1.065 57 M CA 1.792 57.099 55.300 0.011 0.000 1.122 57 M CB -0.380 32.228 32.600 0.013 0.000 1.365 57 M HN 0.161 nan 8.290 nan 0.000 0.411 58 E N 0.041 120.246 120.200 0.009 0.000 2.106 58 E HA -0.156 4.193 4.350 -0.002 0.000 0.192 58 E C 1.863 178.467 176.600 0.007 0.000 0.984 58 E CA 0.843 57.248 56.400 0.008 0.000 0.806 58 E CB -0.135 29.569 29.700 0.007 0.000 0.750 58 E HN 0.481 nan 8.360 nan 0.000 0.458 59 R N -0.287 120.217 120.500 0.007 0.000 2.339 59 R HA -0.006 4.333 4.340 -0.002 0.000 0.199 59 R C 1.212 177.516 176.300 0.007 0.000 1.018 59 R CA 0.532 56.636 56.100 0.006 0.000 1.036 59 R CB 0.103 30.406 30.300 0.005 0.000 0.899 59 R HN 0.293 nan 8.270 nan 0.000 0.473 60 G N 1.159 109.964 108.800 0.009 0.000 2.159 60 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.256 60 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.256 60 G C -0.259 174.648 174.900 0.011 0.000 0.977 60 G CA 0.234 45.340 45.100 0.010 0.000 0.652 60 G HN 0.296 nan 8.290 nan 0.000 0.531 61 D N -0.060 120.346 120.400 0.010 0.000 2.377 61 D HA 0.536 5.175 4.640 -0.002 0.000 0.245 61 D C 1.248 177.557 176.300 0.014 0.000 1.196 61 D CA -0.136 53.870 54.000 0.011 0.000 0.962 61 D CB 0.664 41.469 40.800 0.008 0.000 1.127 61 D HN 0.282 nan 8.370 nan 0.000 0.471 62 L N 0.458 121.691 121.223 0.016 0.000 2.357 62 L HA 0.288 4.628 4.340 -0.002 0.000 0.273 62 L C 0.011 176.893 176.870 0.021 0.000 1.080 62 L CA -1.132 53.721 54.840 0.022 0.000 0.803 62 L CB 1.292 43.366 42.059 0.025 0.000 1.174 62 L HN -0.003 nan 8.230 nan 0.000 0.443 63 V N 3.822 123.751 119.914 0.025 0.000 2.529 63 V HA 0.070 4.189 4.120 -0.002 0.000 0.292 63 V C -1.573 174.537 176.094 0.027 0.000 1.028 63 V CA -1.127 61.185 62.300 0.021 0.000 1.074 63 V CB 0.271 32.106 31.823 0.020 0.000 0.958 63 V HN 0.664 nan 8.190 nan 0.000 0.481 64 P HA 0.059 nan 4.420 nan 0.000 0.267 64 P C 0.167 177.487 177.300 0.034 0.000 1.200 64 P CA -0.167 62.946 63.100 0.022 0.000 0.772 64 P CB 0.924 32.632 31.700 0.012 0.000 0.855 65 D N 1.229 121.655 120.400 0.043 0.000 2.182 65 D HA -0.176 4.463 4.640 -0.002 0.000 0.201 65 D C 1.441 177.771 176.300 0.051 0.000 0.986 65 D CA 1.495 55.535 54.000 0.067 0.000 0.847 65 D CB -0.377 40.461 40.800 0.064 0.000 0.942 65 D HN 0.556 nan 8.370 nan 0.000 0.467 66 D N 0.359 120.777 120.400 0.030 0.000 2.178 66 D HA -0.151 4.488 4.640 -0.002 0.000 0.201 66 D C 2.106 178.413 176.300 0.012 0.000 0.980 66 D CA 0.349 54.362 54.000 0.022 0.000 0.842 66 D CB -0.628 40.181 40.800 0.014 0.000 0.948 66 D HN 0.207 nan 8.370 nan 0.000 0.472 67 L N 0.314 121.540 121.223 0.006 0.000 2.131 67 L HA 0.123 4.462 4.340 -0.002 0.000 0.206 67 L C 2.317 179.178 176.870 -0.016 0.000 1.087 67 L CA 1.032 55.866 54.840 -0.011 0.000 0.767 67 L CB -0.430 41.618 42.059 -0.017 0.000 0.917 67 L HN -0.031 nan 8.230 nan 0.000 0.441 68 I N -1.129 119.438 120.570 -0.006 0.000 2.179 68 I HA -0.293 3.876 4.170 -0.002 0.000 0.242 68 I C 2.217 178.296 176.117 -0.064 0.000 1.088 68 I CA 0.860 62.136 61.300 -0.040 0.000 1.357 68 I CB -0.374 37.620 38.000 -0.010 0.000 1.051 68 I HN 0.228 nan 8.210 nan 0.000 0.409 69 L N 0.490 121.710 121.223 -0.006 0.000 2.141 69 L HA -0.198 4.141 4.340 -0.002 0.000 0.209 69 L C 2.553 179.430 176.870 0.011 0.000 1.094 69 L CA 1.732 56.580 54.840 0.013 0.000 0.763 69 L CB -1.223 40.870 42.059 0.057 0.000 0.908 69 L HN 0.320 nan 8.230 nan 0.000 0.437 70 E N 0.652 120.854 120.200 0.004 0.000 2.051 70 E HA -0.206 4.143 4.350 -0.002 0.000 0.192 70 E C 2.297 178.898 176.600 0.001 0.000 0.991 70 E CA 1.328 57.730 56.400 0.003 0.000 0.799 70 E CB -0.296 29.398 29.700 -0.009 0.000 0.748 70 E HN 0.410 nan 8.360 nan 0.000 0.449 71 L N 0.073 121.288 121.223 -0.013 0.000 2.083 71 L HA -0.134 4.205 4.340 -0.002 0.000 0.209 71 L C 2.568 179.444 176.870 0.010 0.000 1.083 71 L CA 1.090 55.929 54.840 -0.001 0.000 0.752 71 L CB -0.398 41.655 42.059 -0.010 0.000 0.899 71 L HN 0.231 nan 8.230 nan 0.000 0.433 72 I N -0.525 120.044 120.570 -0.002 0.000 2.252 72 I HA -0.295 3.874 4.170 -0.002 0.000 0.245 72 I C 2.823 178.982 176.117 0.070 0.000 1.102 72 I CA 1.095 62.421 61.300 0.043 0.000 1.385 72 I CB -0.293 37.750 38.000 0.071 0.000 1.064 72 I HN 0.234 nan 8.210 nan 0.000 0.414 73 R N 1.343 121.877 120.500 0.057 0.000 2.081 73 R HA -0.192 4.147 4.340 -0.002 0.000 0.235 73 R C 2.035 178.361 176.300 0.043 0.000 1.131 73 R CA 1.623 57.757 56.100 0.057 0.000 0.960 73 R CB -0.111 30.216 30.300 0.045 0.000 0.856 73 R HN 0.376 nan 8.270 nan 0.000 0.436 74 E N -0.302 119.920 120.200 0.035 0.000 2.265 74 E HA -0.155 4.194 4.350 -0.002 0.000 0.196 74 E C 1.243 177.863 176.600 0.032 0.000 0.996 74 E CA 0.764 57.185 56.400 0.035 0.000 0.832 74 E CB 0.184 29.909 29.700 0.043 0.000 0.756 74 E HN 0.391 nan 8.360 nan 0.000 0.491 75 E N -0.042 120.175 120.200 0.029 0.000 2.473 75 E HA 0.103 4.452 4.350 -0.002 0.000 0.204 75 E C 0.542 177.145 176.600 0.006 0.000 0.994 75 E CA -0.087 56.320 56.400 0.011 0.000 0.945 75 E CB 0.492 30.191 29.700 -0.002 0.000 0.990 75 E HN 0.234 nan 8.360 nan 0.000 0.493 76 L N 1.227 122.469 121.223 0.032 0.000 2.506 76 L HA 0.101 4.440 4.340 -0.002 0.000 0.281 76 L C 0.440 177.318 176.870 0.012 0.000 1.228 76 L CA 0.045 54.908 54.840 0.039 0.000 0.850 76 L CB 0.384 42.488 42.059 0.074 0.000 1.110 76 L HN -0.011 nan 8.230 nan 0.000 0.496 77 A N 1.883 124.703 122.820 0.000 0.000 2.564 77 A HA 0.408 4.727 4.320 -0.002 0.000 0.288 77 A C 0.485 178.052 177.584 -0.029 0.000 1.164 77 A CA -0.602 51.422 52.037 -0.021 0.000 0.712 77 A CB 0.934 19.910 19.000 -0.040 0.000 1.303 77 A HN 0.785 nan 8.150 nan 0.000 0.418 78 E N -0.128 120.039 120.200 -0.055 0.000 2.160 78 E HA -0.145 4.204 4.350 -0.002 0.000 0.195 78 E C -0.019 176.505 176.600 -0.127 0.000 0.991 78 E CA 1.124 57.479 56.400 -0.074 0.000 0.810 78 E CB -0.038 29.607 29.700 -0.092 0.000 0.742 78 E HN 0.421 nan 8.360 nan 0.000 0.466 79 R N 0.357 120.741 120.500 -0.193 0.000 2.502 79 R HA 0.467 4.806 4.340 -0.002 0.000 0.298 79 R C -1.515 174.732 176.300 -0.089 0.000 1.018 79 R CA -0.365 55.514 56.100 -0.368 0.000 0.899 79 R CB 2.640 32.347 30.300 -0.988 0.000 1.181 79 R HN -0.097 nan 8.270 nan 0.000 0.444 80 V N 5.096 125.121 119.914 0.185 0.000 2.876 80 V HA 0.632 4.751 4.120 -0.002 0.000 0.312 80 V C -1.112 175.100 176.094 0.197 0.000 1.085 80 V CA -0.797 61.572 62.300 0.114 0.000 0.945 80 V CB 2.314 34.073 31.823 -0.107 0.000 1.017 80 V HN 0.667 nan 8.190 nan 0.000 0.428 81 I N 5.449 126.004 120.570 -0.025 0.000 2.509 81 I HA 0.501 4.670 4.170 -0.002 0.000 0.293 81 I C -1.358 174.632 176.117 -0.212 0.000 1.020 81 I CA -0.405 60.892 61.300 -0.005 0.000 1.088 81 I CB 2.022 40.055 38.000 0.056 0.000 1.267 81 I HN 0.498 nan 8.210 nan 0.000 0.430 82 F N 3.686 123.760 119.950 0.207 0.000 2.458 82 F HA 0.395 4.922 4.527 -0.001 0.000 0.336 82 F C -0.163 175.777 175.800 0.233 0.000 1.114 82 F CA -0.595 57.532 58.000 0.212 0.000 0.987 82 F CB 1.398 40.550 39.000 0.253 0.000 1.130 82 F HN 0.305 nan 8.300 nan 0.000 0.458 83 D N 1.584 122.182 120.400 0.331 0.000 2.479 83 D HA 0.475 5.114 4.640 -0.002 0.000 0.246 83 D C 0.368 176.803 176.300 0.225 0.000 1.336 83 D CA 0.106 54.245 54.000 0.233 0.000 0.967 83 D CB 1.122 41.958 40.800 0.060 0.000 1.275 83 D HN 0.740 nan 8.370 nan 0.000 0.577 84 G N 2.595 111.540 108.800 0.243 0.000 2.163 84 G HA2 -0.144 3.815 3.960 -0.002 0.000 0.213 84 G HA3 -0.144 3.815 3.960 -0.002 0.000 0.213 84 G C -0.186 174.901 174.900 0.312 0.000 0.991 84 G CA -0.066 45.169 45.100 0.224 0.000 0.653 84 G HN 0.563 nan 8.290 nan 0.000 0.518 85 F N 1.647 121.700 119.950 0.171 0.000 2.635 85 F HA 0.623 5.149 4.527 -0.001 0.000 0.314 85 F C -2.427 173.421 175.800 0.081 0.000 1.119 85 F CA -1.675 56.404 58.000 0.132 0.000 1.000 85 F CB 2.339 41.450 39.000 0.186 0.000 1.278 85 F HN -0.030 nan 8.300 nan 0.000 0.446 86 P HA 0.335 nan 4.420 nan 0.000 0.274 86 P C -0.632 176.371 177.300 -0.495 0.000 1.237 86 P CA -0.195 62.175 63.100 -1.217 0.000 0.793 86 P CB 1.590 32.743 31.700 -0.910 0.000 0.977 87 R N -0.588 119.646 120.500 -0.442 0.000 2.279 87 R HA 0.148 4.487 4.340 -0.002 0.000 0.195 87 R C 0.844 177.039 176.300 -0.176 0.000 0.905 87 R CA 0.606 56.603 56.100 -0.171 0.000 1.044 87 R CB 0.200 30.468 30.300 -0.052 0.000 1.056 87 R HN 0.640 nan 8.270 nan 0.000 0.535 88 T N -2.807 111.601 114.554 -0.244 0.000 2.916 88 T HA 0.224 4.573 4.350 -0.002 0.000 0.292 88 T C 0.621 175.152 174.700 -0.281 0.000 1.064 88 T CA -0.837 61.140 62.100 -0.205 0.000 1.011 88 T CB 1.785 70.565 68.868 -0.146 0.000 1.152 88 T HN -0.135 nan 8.240 nan 0.000 0.510 89 L N 1.600 122.666 121.223 -0.262 0.000 2.083 89 L HA 0.175 4.514 4.340 -0.002 0.000 0.209 89 L C 2.777 179.440 176.870 -0.345 0.000 1.083 89 L CA 2.384 57.007 54.840 -0.362 0.000 0.752 89 L CB -1.395 40.505 42.059 -0.266 0.000 0.899 89 L HN 0.972 nan 8.230 nan 0.000 0.433 90 A N -1.381 121.307 122.820 -0.220 0.000 1.933 90 A HA -0.261 4.058 4.320 -0.002 0.000 0.218 90 A C 2.196 179.680 177.584 -0.167 0.000 1.175 90 A CA 1.794 53.735 52.037 -0.159 0.000 0.628 90 A CB -0.473 18.471 19.000 -0.093 0.000 0.814 90 A HN 0.606 nan 8.150 nan 0.000 0.444 91 Q N -0.788 118.889 119.800 -0.204 0.000 2.123 91 Q HA -0.005 4.334 4.340 -0.002 0.000 0.199 91 Q C 2.402 178.227 176.000 -0.291 0.000 0.966 91 Q CA 1.151 56.830 55.803 -0.207 0.000 0.845 91 Q CB -0.344 28.156 28.738 -0.396 0.000 0.907 91 Q HN 0.687 nan 8.270 nan 0.000 0.439 92 A N 1.306 123.872 122.820 -0.423 0.000 1.902 92 A HA -0.238 4.081 4.320 -0.002 0.000 0.217 92 A C 1.823 179.176 177.584 -0.386 0.000 1.181 92 A CA 1.506 53.258 52.037 -0.475 0.000 0.623 92 A CB -0.384 18.083 19.000 -0.888 0.000 0.818 92 A HN 0.318 nan 8.150 nan 0.000 0.443 93 E N -0.284 119.667 120.200 -0.414 0.000 2.051 93 E HA -0.119 4.230 4.350 -0.002 0.000 0.192 93 E C 2.339 178.917 176.600 -0.037 0.000 0.991 93 E CA 0.972 57.274 56.400 -0.162 0.000 0.799 93 E CB -0.300 29.320 29.700 -0.133 0.000 0.748 93 E HN 0.610 nan 8.360 nan 0.000 0.449 94 A N 1.235 124.028 122.820 -0.045 0.000 1.933 94 A HA -0.170 4.149 4.320 -0.002 0.000 0.218 94 A C 2.169 179.779 177.584 0.044 0.000 1.175 94 A CA 1.066 53.112 52.037 0.014 0.000 0.628 94 A CB -0.496 18.523 19.000 0.032 0.000 0.814 94 A HN 0.228 nan 8.150 nan 0.000 0.444 95 L N -0.114 121.133 121.223 0.041 0.000 2.093 95 L HA -0.126 4.213 4.340 -0.002 0.000 0.208 95 L C 1.573 178.481 176.870 0.063 0.000 1.085 95 L CA 2.399 57.273 54.840 0.056 0.000 0.755 95 L CB -0.628 41.437 42.059 0.010 0.000 0.904 95 L HN 0.289 nan 8.230 nan 0.000 0.435 96 D N -0.497 119.955 120.400 0.085 0.000 2.144 96 D HA -0.144 4.495 4.640 -0.002 0.000 0.199 96 D C 2.319 178.674 176.300 0.092 0.000 0.984 96 D CA 1.021 55.096 54.000 0.125 0.000 0.834 96 D CB -0.001 40.914 40.800 0.193 0.000 0.955 96 D HN 0.359 nan 8.370 nan 0.000 0.465 97 R N -0.123 120.421 120.500 0.074 0.000 2.081 97 R HA -0.106 4.233 4.340 -0.002 0.000 0.235 97 R C 2.228 178.565 176.300 0.061 0.000 1.131 97 R CA 0.587 56.723 56.100 0.060 0.000 0.960 97 R CB -0.490 29.838 30.300 0.047 0.000 0.856 97 R HN 0.169 nan 8.270 nan 0.000 0.436 98 L N 1.353 122.616 121.223 0.067 0.000 2.046 98 L HA -0.134 4.205 4.340 -0.002 0.000 0.208 98 L C 1.985 178.906 176.870 0.086 0.000 1.077 98 L CA 1.629 56.514 54.840 0.074 0.000 0.747 98 L CB -0.405 41.705 42.059 0.085 0.000 0.896 98 L HN 0.122 nan 8.230 nan 0.000 0.432 99 L N -1.317 119.964 121.223 0.096 0.000 2.046 99 L HA -0.185 4.154 4.340 -0.002 0.000 0.208 99 L C 2.703 179.624 176.870 0.084 0.000 1.077 99 L CA 1.433 56.337 54.840 0.107 0.000 0.747 99 L CB -0.904 41.227 42.059 0.119 0.000 0.896 99 L HN 0.375 nan 8.230 nan 0.000 0.432 100 S N 0.005 115.748 115.700 0.073 0.000 2.356 100 S HA -0.213 4.256 4.470 -0.002 0.000 0.223 100 S C 1.842 176.472 174.600 0.050 0.000 1.032 100 S CA 1.546 59.780 58.200 0.058 0.000 1.005 100 S CB -0.121 63.110 63.200 0.052 0.000 0.867 100 S HN 0.443 nan 8.310 nan 0.000 0.449 101 E N -0.012 120.218 120.200 0.050 0.000 2.204 101 E HA -0.099 4.250 4.350 -0.002 0.000 0.195 101 E C 1.837 178.463 176.600 0.042 0.000 0.990 101 E CA 1.542 57.967 56.400 0.042 0.000 0.821 101 E CB -0.168 29.556 29.700 0.041 0.000 0.750 101 E HN 0.806 nan 8.360 nan 0.000 0.477 102 T N -3.129 111.456 114.554 0.052 0.000 3.086 102 T HA 0.279 4.628 4.350 -0.002 0.000 0.250 102 T C 1.323 176.051 174.700 0.047 0.000 1.074 102 T CA 0.170 62.300 62.100 0.050 0.000 0.988 102 T CB 0.621 69.527 68.868 0.062 0.000 0.988 102 T HN 0.209 nan 8.240 nan 0.000 0.530 103 G N 1.454 110.283 108.800 0.047 0.000 2.246 103 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.273 103 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.273 103 G C -0.025 174.905 174.900 0.050 0.000 1.055 103 G CA 0.186 45.311 45.100 0.042 0.000 0.851 103 G HN 0.666 nan 8.290 nan 0.000 0.500 104 T N 0.181 114.776 114.554 0.068 0.000 2.743 104 T HA 0.488 4.837 4.350 -0.002 0.000 0.292 104 T C 0.541 175.296 174.700 0.092 0.000 0.972 104 T CA -0.527 61.624 62.100 0.086 0.000 0.967 104 T CB 1.433 70.373 68.868 0.120 0.000 0.926 104 T HN 0.567 nan 8.240 nan 0.000 0.459 105 R N 3.210 123.760 120.500 0.083 0.000 2.340 105 R HA 0.356 4.696 4.340 -0.002 0.000 0.300 105 R C -0.496 175.862 176.300 0.098 0.000 1.069 105 R CA -0.796 55.351 56.100 0.078 0.000 0.984 105 R CB 0.264 30.600 30.300 0.060 0.000 1.003 105 R HN 0.389 nan 8.270 nan 0.000 0.459 106 L N 6.751 128.025 121.223 0.086 0.000 2.342 106 L HA 0.147 4.486 4.340 -0.002 0.000 0.285 106 L C 0.473 177.368 176.870 0.043 0.000 1.095 106 L CA 0.319 55.205 54.840 0.078 0.000 0.843 106 L CB 0.761 42.858 42.059 0.063 0.000 1.201 106 L HN 0.881 nan 8.230 nan 0.000 0.445 107 L N 4.726 125.978 121.223 0.049 0.000 2.201 107 L HA 0.214 4.553 4.340 -0.002 0.000 0.212 107 L C 1.118 177.963 176.870 -0.042 0.000 1.105 107 L CA 0.789 55.640 54.840 0.018 0.000 0.775 107 L CB -0.623 41.462 42.059 0.042 0.000 0.913 107 L HN 0.864 nan 8.230 nan 0.000 0.440 108 G N -1.515 107.235 108.800 -0.084 0.000 2.340 108 G HA2 0.328 4.287 3.960 -0.002 0.000 0.298 108 G HA3 0.328 4.287 3.960 -0.002 0.000 0.298 108 G C -1.899 172.857 174.900 -0.239 0.000 1.498 108 G CA -0.706 44.305 45.100 -0.147 0.000 0.847 108 G HN -0.332 nan 8.290 nan 0.000 0.594 109 V N 1.040 120.783 119.914 -0.286 0.000 2.326 109 V HA 0.440 4.559 4.120 -0.002 0.000 0.281 109 V C 0.348 176.265 176.094 -0.295 0.000 1.015 109 V CA -0.687 61.388 62.300 -0.375 0.000 0.823 109 V CB 1.260 32.732 31.823 -0.586 0.000 1.009 109 V HN 0.690 nan 8.190 nan 0.000 0.436 110 V N 6.585 126.260 119.914 -0.400 0.000 2.470 110 V HA 0.264 4.383 4.120 -0.002 0.000 0.276 110 V C -0.055 175.947 176.094 -0.154 0.000 1.040 110 V CA -0.177 61.912 62.300 -0.353 0.000 1.008 110 V CB 1.312 32.709 31.823 -0.709 0.000 0.990 110 V HN 0.632 nan 8.190 nan 0.000 0.477 111 L N 7.436 128.623 121.223 -0.061 0.000 2.318 111 L HA 0.526 4.865 4.340 -0.002 0.000 0.277 111 L C -0.276 176.621 176.870 0.046 0.000 1.008 111 L CA 0.084 54.940 54.840 0.027 0.000 0.846 111 L CB 1.523 43.607 42.059 0.040 0.000 1.220 111 L HN 0.427 nan 8.230 nan 0.000 0.423 112 V N 4.913 124.876 119.914 0.082 0.000 2.455 112 V HA 0.310 4.429 4.120 -0.002 0.000 0.273 112 V C 0.184 176.317 176.094 0.064 0.000 1.045 112 V CA -0.397 61.947 62.300 0.074 0.000 0.976 112 V CB 0.694 32.575 31.823 0.096 0.000 0.993 112 V HN 0.714 nan 8.190 nan 0.000 0.475 113 E N 3.820 124.050 120.200 0.049 0.000 2.171 113 E HA 0.720 5.069 4.350 -0.002 0.000 0.271 113 E C -1.334 175.286 176.600 0.033 0.000 0.916 113 E CA -0.591 55.837 56.400 0.047 0.000 0.774 113 E CB 2.567 32.293 29.700 0.043 0.000 1.128 113 E HN 0.446 nan 8.360 nan 0.000 0.403 114 V N 3.400 123.331 119.914 0.028 0.000 2.888 114 V HA 0.308 4.427 4.120 -0.002 0.000 0.309 114 V C -2.402 173.703 176.094 0.018 0.000 1.114 114 V CA -2.015 60.296 62.300 0.017 0.000 0.940 114 V CB 2.030 33.856 31.823 0.005 0.000 1.021 114 V HN 0.614 nan 8.190 nan 0.000 0.426 115 P HA 0.118 nan 4.420 nan 0.000 0.266 115 P C 0.780 178.088 177.300 0.013 0.000 1.195 115 P CA 0.149 63.258 63.100 0.016 0.000 0.768 115 P CB 0.778 32.485 31.700 0.013 0.000 0.838 116 E N 2.764 122.974 120.200 0.018 0.000 2.110 116 E HA -0.248 4.101 4.350 -0.002 0.000 0.193 116 E C 1.497 178.102 176.600 0.009 0.000 0.988 116 E CA 1.049 57.458 56.400 0.016 0.000 0.804 116 E CB 0.092 29.806 29.700 0.024 0.000 0.745 116 E HN 0.504 nan 8.360 nan 0.000 0.458 117 E N 0.583 120.789 120.200 0.009 0.000 2.110 117 E HA -0.241 4.108 4.350 -0.002 0.000 0.193 117 E C 1.627 178.229 176.600 0.003 0.000 0.988 117 E CA 1.014 57.417 56.400 0.006 0.000 0.804 117 E CB -0.263 29.441 29.700 0.007 0.000 0.745 117 E HN 0.336 nan 8.360 nan 0.000 0.458 118 E N 1.059 121.261 120.200 0.003 0.000 2.072 118 E HA -0.005 4.344 4.350 -0.002 0.000 0.190 118 E C 2.518 179.115 176.600 -0.005 0.000 0.982 118 E CA 0.433 56.833 56.400 0.000 0.000 0.803 118 E CB -0.259 29.442 29.700 0.002 0.000 0.755 118 E HN 0.333 nan 8.360 nan 0.000 0.453 119 L N 0.524 121.743 121.223 -0.007 0.000 2.017 119 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 119 L C 2.566 179.428 176.870 -0.015 0.000 1.073 119 L CA 0.838 55.668 54.840 -0.017 0.000 0.745 119 L CB -0.545 41.499 42.059 -0.026 0.000 0.894 119 L HN -0.017 nan 8.230 nan 0.000 0.432 120 V N -0.223 119.687 119.914 -0.008 0.000 2.295 120 V HA -0.296 3.823 4.120 -0.002 0.000 0.246 120 V C 2.615 178.706 176.094 -0.005 0.000 1.049 120 V CA 1.786 64.083 62.300 -0.005 0.000 1.024 120 V CB -0.653 31.171 31.823 0.001 0.000 0.648 120 V HN 0.403 nan 8.190 nan 0.000 0.447 121 R N -0.315 120.183 120.500 -0.004 0.000 2.083 121 R HA -0.156 4.183 4.340 -0.002 0.000 0.237 121 R C 2.568 178.865 176.300 -0.006 0.000 1.137 121 R CA 1.699 57.797 56.100 -0.003 0.000 0.951 121 R CB -0.380 29.918 30.300 -0.002 0.000 0.851 121 R HN 0.488 nan 8.270 nan 0.000 0.434 122 R N 0.384 120.879 120.500 -0.008 0.000 2.080 122 R HA -0.112 4.227 4.340 -0.002 0.000 0.236 122 R C 2.368 178.661 176.300 -0.012 0.000 1.137 122 R CA 1.620 57.714 56.100 -0.011 0.000 0.943 122 R CB -0.472 29.820 30.300 -0.014 0.000 0.846 122 R HN 0.217 nan 8.270 nan 0.000 0.431 123 I N 0.964 121.526 120.570 -0.014 0.000 2.179 123 I HA -0.302 3.867 4.170 -0.002 0.000 0.242 123 I C 2.283 178.394 176.117 -0.010 0.000 1.088 123 I CA 1.365 62.657 61.300 -0.015 0.000 1.357 123 I CB -0.299 37.691 38.000 -0.017 0.000 1.051 123 I HN 0.159 nan 8.210 nan 0.000 0.409 124 L N 0.159 121.378 121.223 -0.007 0.000 2.131 124 L HA -0.204 4.135 4.340 -0.002 0.000 0.210 124 L C 2.757 179.624 176.870 -0.005 0.000 1.092 124 L CA 1.199 56.036 54.840 -0.005 0.000 0.759 124 L CB -0.586 41.471 42.059 -0.003 0.000 0.903 124 L HN 0.258 nan 8.230 nan 0.000 0.435 125 R N 0.566 121.063 120.500 -0.006 0.000 2.066 125 R HA -0.182 4.157 4.340 -0.002 0.000 0.232 125 R C 2.531 178.827 176.300 -0.006 0.000 1.131 125 R CA 1.449 57.546 56.100 -0.005 0.000 0.955 125 R CB -0.180 30.116 30.300 -0.006 0.000 0.851 125 R HN 0.175 nan 8.270 nan 0.000 0.432 126 R N 0.114 120.609 120.500 -0.008 0.000 2.096 126 R HA -0.117 4.222 4.340 -0.002 0.000 0.235 126 R C 2.026 178.321 176.300 -0.008 0.000 1.127 126 R CA 1.514 57.608 56.100 -0.009 0.000 0.968 126 R CB -0.290 30.003 30.300 -0.012 0.000 0.861 126 R HN 0.337 nan 8.270 nan 0.000 0.440 127 A N 1.153 123.969 122.820 -0.007 0.000 1.877 127 A HA -0.182 4.137 4.320 -0.002 0.000 0.216 127 A C 1.907 179.488 177.584 -0.004 0.000 1.186 127 A CA 1.619 53.652 52.037 -0.005 0.000 0.620 127 A CB -0.442 18.555 19.000 -0.004 0.000 0.822 127 A HN 0.521 nan 8.150 nan 0.000 0.443 128 E N -0.079 120.119 120.200 -0.004 0.000 2.058 128 E HA -0.176 4.173 4.350 -0.002 0.000 0.194 128 E C 1.995 178.593 176.600 -0.004 0.000 0.997 128 E CA 1.301 57.700 56.400 -0.003 0.000 0.801 128 E CB -0.356 29.343 29.700 -0.003 0.000 0.746 128 E HN 0.629 nan 8.360 nan 0.000 0.450 129 L N 0.851 122.072 121.223 -0.005 0.000 2.046 129 L HA -0.190 4.149 4.340 -0.002 0.000 0.208 129 L C 2.122 178.989 176.870 -0.005 0.000 1.077 129 L CA 1.280 56.117 54.840 -0.005 0.000 0.747 129 L CB -0.343 41.713 42.059 -0.006 0.000 0.896 129 L HN 0.103 nan 8.230 nan 0.000 0.432 130 E N -0.200 119.997 120.200 -0.005 0.000 2.511 130 E HA 0.005 4.354 4.350 -0.002 0.000 0.196 130 E C 1.243 177.840 176.600 -0.004 0.000 1.066 130 E CA 0.455 56.852 56.400 -0.005 0.000 0.871 130 E CB 0.099 29.796 29.700 -0.006 0.000 0.863 130 E HN 0.577 nan 8.360 nan 0.000 0.520 131 G N 2.354 111.152 108.800 -0.003 0.000 2.160 131 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.251 131 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.251 131 G C 0.063 174.962 174.900 -0.002 0.000 1.008 131 G CA 0.096 45.194 45.100 -0.002 0.000 0.724 131 G HN 0.171 nan 8.290 nan 0.000 0.514 132 R N -0.163 120.336 120.500 -0.002 0.000 2.641 132 R HA 0.498 4.837 4.340 -0.002 0.000 0.269 132 R C 0.851 177.151 176.300 -0.000 0.000 1.074 132 R CA 0.472 56.571 56.100 -0.001 0.000 1.133 132 R CB 0.700 30.999 30.300 -0.002 0.000 1.029 132 R HN 0.137 nan 8.270 nan 0.000 0.488 133 S N 0.427 116.127 115.700 0.001 0.000 2.603 133 S HA -0.037 4.432 4.470 -0.002 0.000 0.232 133 S C 0.451 175.052 174.600 0.002 0.000 1.016 133 S CA -0.243 57.958 58.200 0.001 0.000 0.976 133 S CB 0.307 63.507 63.200 0.001 0.000 0.921 133 S HN 0.739 nan 8.310 nan 0.000 0.516 134 D N 0.768 121.169 120.400 0.002 0.000 2.350 134 D HA 0.001 4.640 4.640 -0.002 0.000 0.213 134 D C -0.490 175.812 176.300 0.004 0.000 1.031 134 D CA 0.169 54.171 54.000 0.003 0.000 0.861 134 D CB -0.038 40.764 40.800 0.004 0.000 0.926 134 D HN 0.131 nan 8.370 nan 0.000 0.520 135 D N 1.117 121.518 120.400 0.002 0.000 2.427 135 D HA 0.231 4.870 4.640 -0.002 0.000 0.226 135 D C -0.296 176.006 176.300 0.002 0.000 1.076 135 D CA -0.321 53.680 54.000 0.002 0.000 0.849 135 D CB 1.150 41.950 40.800 -0.001 0.000 1.052 135 D HN 0.328 nan 8.370 nan 0.000 0.515 136 N N -0.546 118.156 118.700 0.003 0.000 2.469 136 N HA 0.128 4.867 4.740 -0.002 0.000 0.286 136 N C 0.779 176.292 175.510 0.004 0.000 1.275 136 N CA -0.815 52.237 53.050 0.003 0.000 0.790 136 N CB 1.810 40.299 38.487 0.004 0.000 1.446 136 N HN 0.106 nan 8.380 nan 0.000 0.501 137 E N -0.176 120.027 120.200 0.004 0.000 2.065 137 E HA -0.374 3.975 4.350 -0.002 0.000 0.201 137 E C 1.086 177.691 176.600 0.007 0.000 1.016 137 E CA 1.814 58.217 56.400 0.005 0.000 0.818 137 E CB 0.004 29.707 29.700 0.005 0.000 0.749 137 E HN 0.743 nan 8.360 nan 0.000 0.453 138 E N -0.078 120.127 120.200 0.007 0.000 2.023 138 E HA -0.209 4.140 4.350 -0.002 0.000 0.196 138 E C 2.068 178.674 176.600 0.011 0.000 1.003 138 E CA 2.787 59.193 56.400 0.009 0.000 0.809 138 E CB -0.512 29.193 29.700 0.008 0.000 0.755 138 E HN 0.432 nan 8.360 nan 0.000 0.449 139 T N -1.834 112.726 114.554 0.010 0.000 2.788 139 T HA -0.137 4.212 4.350 -0.002 0.000 0.268 139 T C 2.009 176.717 174.700 0.013 0.000 1.044 139 T CA 1.471 63.578 62.100 0.012 0.000 1.139 139 T CB -0.760 68.113 68.868 0.010 0.000 0.867 139 T HN 0.043 nan 8.240 nan 0.000 0.454 140 V N 1.753 121.673 119.914 0.010 0.000 2.307 140 V HA -0.090 4.029 4.120 -0.002 0.000 0.245 140 V C 3.031 179.134 176.094 0.015 0.000 1.045 140 V CA 1.826 64.131 62.300 0.009 0.000 1.024 140 V CB -0.654 31.171 31.823 0.003 0.000 0.651 140 V HN 0.436 nan 8.190 nan 0.000 0.449 141 R N -0.435 120.075 120.500 0.016 0.000 2.120 141 R HA -0.144 4.196 4.340 -0.002 0.000 0.234 141 R C 2.519 178.837 176.300 0.030 0.000 1.123 141 R CA 1.419 57.533 56.100 0.022 0.000 0.975 141 R CB -0.332 29.980 30.300 0.019 0.000 0.866 141 R HN 0.422 nan 8.270 nan 0.000 0.446 142 R N 1.008 121.524 120.500 0.027 0.000 2.073 142 R HA -0.074 4.265 4.340 -0.002 0.000 0.229 142 R C 2.071 178.396 176.300 0.042 0.000 1.120 142 R CA 1.271 57.389 56.100 0.030 0.000 0.967 142 R CB 0.040 30.354 30.300 0.023 0.000 0.862 142 R HN 0.111 nan 8.270 nan 0.000 0.436 143 R N 0.197 120.721 120.500 0.041 0.000 2.120 143 R HA -0.084 4.255 4.340 -0.002 0.000 0.234 143 R C 2.302 178.656 176.300 0.089 0.000 1.123 143 R CA 1.236 57.368 56.100 0.055 0.000 0.975 143 R CB -0.241 30.081 30.300 0.038 0.000 0.866 143 R HN 0.270 nan 8.270 nan 0.000 0.446 144 L N 0.128 121.397 121.223 0.077 0.000 2.156 144 L HA -0.130 4.209 4.340 -0.002 0.000 0.208 144 L C 2.423 179.393 176.870 0.166 0.000 1.095 144 L CA 0.952 55.863 54.840 0.119 0.000 0.770 144 L CB -0.240 41.859 42.059 0.067 0.000 0.914 144 L HN 0.128 nan 8.230 nan 0.000 0.439 145 E N 0.207 120.467 120.200 0.099 0.000 2.107 145 E HA -0.140 4.209 4.350 -0.002 0.000 0.191 145 E C 2.066 178.702 176.600 0.061 0.000 0.982 145 E CA 1.086 57.529 56.400 0.073 0.000 0.809 145 E CB -0.081 29.645 29.700 0.044 0.000 0.756 145 E HN 0.167 nan 8.360 nan 0.000 0.459 146 V N 0.524 120.480 119.914 0.071 0.000 2.307 146 V HA -0.231 3.888 4.120 -0.002 0.000 0.245 146 V C 2.155 178.280 176.094 0.052 0.000 1.045 146 V CA 1.996 64.327 62.300 0.051 0.000 1.024 146 V CB -0.810 31.047 31.823 0.056 0.000 0.651 146 V HN 0.445 nan 8.190 nan 0.000 0.449 147 Y N 1.479 121.785 120.300 0.010 0.000 2.128 147 Y HA -0.287 4.263 4.550 -0.001 0.000 0.284 147 Y C 2.740 178.648 175.900 0.013 0.000 1.154 147 Y CA 2.335 60.443 58.100 0.013 0.000 1.149 147 Y CB -0.361 38.110 38.460 0.018 0.000 0.976 147 Y HN 0.074 nan 8.280 nan 0.000 0.505 148 R N 0.446 120.863 120.500 -0.139 0.000 2.081 148 R HA -0.188 4.151 4.340 -0.002 0.000 0.235 148 R C 2.125 178.300 176.300 -0.207 0.000 1.131 148 R CA 2.089 58.055 56.100 -0.223 0.000 0.960 148 R CB -0.268 30.031 30.300 -0.001 0.000 0.856 148 R HN 0.548 nan 8.270 nan 0.000 0.436 149 E N 0.047 120.176 120.200 -0.117 0.000 2.106 149 E HA -0.169 4.180 4.350 -0.002 0.000 0.192 149 E C 1.925 178.455 176.600 -0.117 0.000 0.984 149 E CA 1.233 57.579 56.400 -0.090 0.000 0.806 149 E CB 0.115 29.787 29.700 -0.047 0.000 0.750 149 E HN 0.333 nan 8.360 nan 0.000 0.458 150 K N -0.151 120.164 120.400 -0.141 0.000 2.296 150 K HA -0.003 4.316 4.320 -0.002 0.000 0.200 150 K C 1.837 178.330 176.600 -0.179 0.000 1.048 150 K CA 1.071 57.279 56.287 -0.132 0.000 0.966 150 K CB 0.229 32.674 32.500 -0.091 0.000 0.754 150 K HN 0.028 nan 8.250 nan 0.000 0.466 151 T N 0.683 115.058 114.554 -0.299 0.000 3.044 151 T HA -0.053 4.296 4.350 -0.002 0.000 0.255 151 T C 1.555 176.146 174.700 -0.182 0.000 1.073 151 T CA 0.320 62.242 62.100 -0.296 0.000 1.125 151 T CB 0.195 68.698 68.868 -0.608 0.000 0.908 151 T HN 0.288 nan 8.240 nan 0.000 0.480 152 E N 1.495 121.593 120.200 -0.170 0.000 2.114 152 E HA -0.176 4.173 4.350 -0.002 0.000 0.199 152 E C -0.861 175.702 176.600 -0.061 0.000 1.008 152 E CA 1.438 57.782 56.400 -0.094 0.000 0.810 152 E CB -0.547 29.106 29.700 -0.079 0.000 0.739 152 E HN 0.358 nan 8.360 nan 0.000 0.456 153 P HA -0.123 nan 4.420 nan 0.000 0.218 153 P C 1.272 178.533 177.300 -0.065 0.000 1.149 153 P CA 1.067 64.127 63.100 -0.066 0.000 0.817 153 P CB -0.039 31.608 31.700 -0.088 0.000 0.785 154 L N -1.510 119.668 121.223 -0.075 0.000 2.109 154 L HA -0.101 4.238 4.340 -0.002 0.000 0.207 154 L C 2.319 179.240 176.870 0.085 0.000 1.086 154 L CA 1.051 55.858 54.840 -0.054 0.000 0.760 154 L CB -1.117 40.947 42.059 0.008 0.000 0.910 154 L HN -0.149 nan 8.230 nan 0.000 0.437 155 V N 0.556 120.517 119.914 0.078 0.000 2.343 155 V HA -0.221 3.898 4.120 -0.002 0.000 0.247 155 V C 2.657 178.802 176.094 0.084 0.000 1.051 155 V CA 2.095 64.462 62.300 0.111 0.000 1.036 155 V CB -1.297 30.556 31.823 0.050 0.000 0.654 155 V HN 0.569 nan 8.190 nan 0.000 0.451 156 G N -1.620 107.201 108.800 0.034 0.000 2.418 156 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.217 156 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.217 156 G C 1.546 176.446 174.900 -0.001 0.000 1.158 156 G CA 1.087 46.194 45.100 0.012 0.000 0.771 156 G HN 0.559 nan 8.290 nan 0.000 0.545 157 Y N 0.410 120.608 120.300 -0.170 0.000 2.145 157 Y HA -0.170 4.378 4.550 -0.002 0.000 0.286 157 Y C 2.523 178.260 175.900 -0.272 0.000 1.145 157 Y CA 1.666 59.592 58.100 -0.289 0.000 1.148 157 Y CB -0.168 37.990 38.460 -0.504 0.000 0.981 157 Y HN 0.247 nan 8.280 nan 0.000 0.507 158 Y N 0.078 120.418 120.300 0.067 0.000 2.337 158 Y HA -0.068 4.481 4.550 -0.001 0.000 0.293 158 Y C 2.563 178.419 175.900 -0.073 0.000 1.123 158 Y CA 1.327 59.411 58.100 -0.027 0.000 1.201 158 Y CB -0.754 37.737 38.460 0.052 0.000 1.011 158 Y HN 0.237 nan 8.280 nan 0.000 0.545 159 E N 0.321 120.577 120.200 0.094 0.000 2.110 159 E HA -0.198 4.151 4.350 -0.002 0.000 0.193 159 E C 2.276 178.862 176.600 -0.023 0.000 0.988 159 E CA 0.994 57.413 56.400 0.031 0.000 0.804 159 E CB -0.142 29.573 29.700 0.024 0.000 0.745 159 E HN 0.393 nan 8.360 nan 0.000 0.458 160 A N 0.760 123.537 122.820 -0.071 0.000 2.070 160 A HA -0.115 4.204 4.320 -0.002 0.000 0.220 160 A C 1.949 179.465 177.584 -0.114 0.000 1.159 160 A CA 1.116 53.092 52.037 -0.101 0.000 0.656 160 A CB -0.246 18.668 19.000 -0.144 0.000 0.800 160 A HN 0.145 nan 8.150 nan 0.000 0.453 161 R N -1.533 118.891 120.500 -0.127 0.000 2.334 161 R HA 0.258 4.597 4.340 -0.002 0.000 0.216 161 R C 1.166 177.443 176.300 -0.039 0.000 0.905 161 R CA 0.493 56.532 56.100 -0.102 0.000 1.064 161 R CB 0.067 30.282 30.300 -0.141 0.000 1.046 161 R HN 0.589 nan 8.270 nan 0.000 0.508 162 G N 1.070 109.855 108.800 -0.024 0.000 2.168 162 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.257 162 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.257 162 G C 0.661 175.558 174.900 -0.005 0.000 0.997 162 G CA 0.584 45.676 45.100 -0.013 0.000 0.708 162 G HN 0.350 nan 8.290 nan 0.000 0.520 163 V N -2.837 117.084 119.914 0.012 0.000 3.578 163 V HA 0.678 4.797 4.120 -0.002 0.000 0.290 163 V C 0.999 177.070 176.094 -0.038 0.000 1.376 163 V CA 0.263 62.559 62.300 -0.007 0.000 1.083 163 V CB 0.393 32.221 31.823 0.007 0.000 0.911 163 V HN 0.507 nan 8.190 nan 0.000 0.433 164 L N 2.564 123.786 121.223 -0.001 0.000 2.367 164 L HA 0.506 4.845 4.340 -0.002 0.000 0.275 164 L C -0.037 176.807 176.870 -0.043 0.000 1.129 164 L CA 0.431 55.261 54.840 -0.017 0.000 0.839 164 L CB 0.502 42.585 42.059 0.041 0.000 1.133 164 L HN 0.112 nan 8.230 nan 0.000 0.453 165 K N 6.406 126.761 120.400 -0.076 0.000 2.527 165 K HA 0.368 4.687 4.320 -0.002 0.000 0.240 165 K C -0.669 175.895 176.600 -0.061 0.000 0.989 165 K CA -0.360 55.881 56.287 -0.076 0.000 0.985 165 K CB 1.117 33.547 32.500 -0.118 0.000 1.221 165 K HN 0.600 nan 8.250 nan 0.000 0.458 166 R N 1.138 121.620 120.500 -0.031 0.000 2.340 166 R HA 0.385 4.724 4.340 -0.002 0.000 0.300 166 R C -0.071 176.220 176.300 -0.014 0.000 1.069 166 R CA -0.414 55.679 56.100 -0.012 0.000 0.984 166 R CB 0.855 31.157 30.300 0.002 0.000 1.003 166 R HN 0.143 nan 8.270 nan 0.000 0.459 167 V N 2.192 122.103 119.914 -0.005 0.000 2.735 167 V HA 0.084 4.203 4.120 -0.002 0.000 0.310 167 V C -0.520 175.583 176.094 0.015 0.000 1.061 167 V CA -0.930 61.369 62.300 -0.001 0.000 0.913 167 V CB 2.200 34.020 31.823 -0.005 0.000 1.005 167 V HN 0.668 nan 8.190 nan 0.000 0.428 168 D N 2.957 123.366 120.400 0.014 0.000 2.338 168 D HA 0.256 4.895 4.640 -0.002 0.000 0.255 168 D C 1.023 177.339 176.300 0.026 0.000 1.237 168 D CA 0.306 54.317 54.000 0.019 0.000 0.883 168 D CB 1.585 42.394 40.800 0.014 0.000 1.087 168 D HN 0.679 nan 8.370 nan 0.000 0.485 169 G N 3.770 112.588 108.800 0.030 0.000 3.141 169 G HA2 0.104 4.064 3.960 -0.002 0.000 0.218 169 G HA3 0.104 4.064 3.960 -0.002 0.000 0.218 169 G C 0.713 175.629 174.900 0.026 0.000 1.170 169 G CA -0.262 44.858 45.100 0.034 0.000 0.769 169 G HN 0.446 nan 8.290 nan 0.000 0.546 170 L N 0.700 121.936 121.223 0.021 0.000 2.350 170 L HA 0.629 4.968 4.340 -0.002 0.000 0.275 170 L C 0.850 177.732 176.870 0.019 0.000 1.099 170 L CA 0.418 55.269 54.840 0.017 0.000 0.808 170 L CB 1.335 43.403 42.059 0.014 0.000 1.149 170 L HN 0.340 nan 8.230 nan 0.000 0.442 171 G N 1.042 109.852 108.800 0.017 0.000 2.343 171 G HA2 -0.048 3.911 3.960 -0.002 0.000 0.465 171 G HA3 -0.048 3.911 3.960 -0.002 0.000 0.465 171 G C -0.523 174.389 174.900 0.020 0.000 1.282 171 G CA -0.372 44.739 45.100 0.019 0.000 0.996 171 G HN 0.719 nan 8.290 nan 0.000 0.521 172 T N -1.150 113.418 114.554 0.022 0.000 2.828 172 T HA 0.593 4.943 4.350 -0.002 0.000 0.290 172 T C -1.156 173.562 174.700 0.031 0.000 1.019 172 T CA -0.457 61.655 62.100 0.020 0.000 1.031 172 T CB 1.683 70.561 68.868 0.017 0.000 1.001 172 T HN 0.253 nan 8.240 nan 0.000 0.531 173 P HA -0.081 nan 4.420 nan 0.000 0.216 173 P C 1.146 178.485 177.300 0.066 0.000 1.153 173 P CA 0.989 64.106 63.100 0.028 0.000 0.858 173 P CB 0.009 31.701 31.700 -0.012 0.000 0.789 174 D N -0.652 119.779 120.400 0.052 0.000 2.117 174 D HA -0.148 4.491 4.640 -0.002 0.000 0.197 174 D C 1.857 178.232 176.300 0.125 0.000 0.987 174 D CA 1.105 55.160 54.000 0.092 0.000 0.829 174 D CB -0.334 40.499 40.800 0.054 0.000 0.961 174 D HN 0.348 nan 8.370 nan 0.000 0.460 175 E N 0.231 120.478 120.200 0.080 0.000 2.072 175 E HA -0.095 4.254 4.350 -0.002 0.000 0.191 175 E C 2.327 178.971 176.600 0.073 0.000 0.985 175 E CA 0.552 56.991 56.400 0.065 0.000 0.801 175 E CB 0.123 29.848 29.700 0.042 0.000 0.750 175 E HN 0.074 nan 8.360 nan 0.000 0.452 176 V N 0.828 120.794 119.914 0.086 0.000 2.358 176 V HA -0.262 3.857 4.120 -0.002 0.000 0.246 176 V C 2.069 178.238 176.094 0.125 0.000 1.047 176 V CA 1.717 64.070 62.300 0.088 0.000 1.035 176 V CB -0.570 31.306 31.823 0.088 0.000 0.658 176 V HN 0.286 nan 8.190 nan 0.000 0.452 177 Y N 1.543 121.859 120.300 0.027 0.000 2.165 177 Y HA -0.260 4.289 4.550 -0.002 0.000 0.286 177 Y C 2.404 178.320 175.900 0.028 0.000 1.155 177 Y CA 1.451 59.570 58.100 0.033 0.000 1.164 177 Y CB -0.648 37.824 38.460 0.021 0.000 0.978 177 Y HN 0.159 nan 8.280 nan 0.000 0.513 178 A N 0.366 123.204 122.820 0.030 0.000 1.902 178 A HA -0.210 4.109 4.320 -0.002 0.000 0.217 178 A C 2.305 179.836 177.584 -0.088 0.000 1.181 178 A CA 1.889 53.891 52.037 -0.058 0.000 0.623 178 A CB -0.594 18.418 19.000 0.021 0.000 0.818 178 A HN 0.544 nan 8.150 nan 0.000 0.443 179 R N -0.655 119.820 120.500 -0.042 0.000 2.092 179 R HA 0.012 4.351 4.340 -0.002 0.000 0.231 179 R C 1.963 178.219 176.300 -0.075 0.000 1.119 179 R CA 1.454 57.529 56.100 -0.042 0.000 0.970 179 R CB -0.445 29.848 30.300 -0.011 0.000 0.864 179 R HN 0.566 nan 8.270 nan 0.000 0.440 180 I N 0.521 121.037 120.570 -0.091 0.000 2.179 180 I HA -0.279 3.890 4.170 -0.002 0.000 0.242 180 I C 2.449 178.458 176.117 -0.180 0.000 1.088 180 I CA 1.385 62.616 61.300 -0.115 0.000 1.357 180 I CB -0.210 37.762 38.000 -0.048 0.000 1.051 180 I HN 0.123 nan 8.210 nan 0.000 0.409 181 R N 0.679 121.012 120.500 -0.277 0.000 2.091 181 R HA -0.161 4.178 4.340 -0.002 0.000 0.238 181 R C 2.435 178.652 176.300 -0.138 0.000 1.136 181 R CA 1.557 57.510 56.100 -0.245 0.000 0.959 181 R CB -0.552 29.550 30.300 -0.329 0.000 0.856 181 R HN 0.381 nan 8.270 nan 0.000 0.437 182 A N 1.370 124.122 122.820 -0.114 0.000 1.902 182 A HA -0.117 4.202 4.320 -0.002 0.000 0.217 182 A C 2.409 179.954 177.584 -0.066 0.000 1.181 182 A CA 1.688 53.682 52.037 -0.072 0.000 0.623 182 A CB -0.634 18.333 19.000 -0.054 0.000 0.818 182 A HN 0.401 nan 8.150 nan 0.000 0.443 183 A N -0.341 122.433 122.820 -0.078 0.000 1.908 183 A HA -0.061 4.258 4.320 -0.002 0.000 0.218 183 A C 2.142 179.677 177.584 -0.081 0.000 1.181 183 A CA 1.603 53.595 52.037 -0.075 0.000 0.627 183 A CB -0.567 18.380 19.000 -0.088 0.000 0.818 183 A HN 0.480 nan 8.150 nan 0.000 0.445 184 L N -1.715 119.449 121.223 -0.099 0.000 2.240 184 L HA 0.134 4.473 4.340 -0.002 0.000 0.211 184 L C 1.787 178.628 176.870 -0.048 0.000 1.106 184 L CA 0.665 55.452 54.840 -0.088 0.000 0.793 184 L CB -0.375 41.614 42.059 -0.117 0.000 0.927 184 L HN 0.611 nan 8.230 nan 0.000 0.446 185 G N 1.137 109.909 108.800 -0.047 0.000 2.137 185 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.237 185 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.237 185 G C 0.179 175.074 174.900 -0.007 0.000 1.002 185 G CA 0.526 45.611 45.100 -0.024 0.000 0.702 185 G HN 0.453 nan 8.290 nan 0.000 0.515 186 I N 0.000 120.563 120.570 -0.012 0.000 2.984 186 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 186 I CA 0.000 61.314 61.300 0.023 0.000 1.566 186 I CB 0.000 38.048 38.000 0.080 0.000 1.214 186 I HN 0.000 nan 8.210 nan 0.000 0.494