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 2vhu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIHLYDAKSF AKLRAAQYAA FHTDAPGSWF DHTSGVLESV EDGTPVLAIG DATA SEQUENCE VESGDAIVFD KNAQRIVAYK EKSVKAEDGS VSVVQVENGF MKQGHRGWLV DATA SEQUENCE DLTGELVGCS PVVAEFGGHR YASGMVIVTG KGNSGKTPLV HALGEALGGK DATA SEQUENCE DKYATVRFGE PLSGYNTDFN VFVDDIARAM LQHRVIVIDS LKNVIXXXXX DATA SEQUENCE XXXXXXISRG AFDLLSDIGA MAASRGCVVI ASLNPTSNDD CIVELVKEAS DATA SEQUENCE RSNSTSLVIS TDVDGEWQVL TRTGEGLQRL THTLQTSYGE HSVLTIHTSK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.230 176.300 -0.117 0.000 1.140 1 M CA 0.000 55.249 55.300 -0.085 0.000 0.988 1 M CB 0.000 32.512 32.600 -0.147 0.000 1.302 2 I N -0.233 120.249 120.570 -0.146 0.000 2.638 2 I HA 0.508 4.678 4.170 0.000 0.000 0.286 2 I C -0.926 175.007 176.117 -0.307 0.000 1.088 2 I CA -0.201 61.030 61.300 -0.115 0.000 1.397 2 I CB 0.749 38.712 38.000 -0.062 0.000 1.414 2 I HN 0.562 nan 8.210 nan 0.000 0.566 3 H N 5.561 124.566 119.070 -0.108 0.000 2.731 3 H HA 0.608 5.164 4.556 0.000 0.000 0.368 3 H C -0.864 174.204 175.328 -0.434 0.000 1.168 3 H CA -0.710 55.172 56.048 -0.277 0.000 1.181 3 H CB 2.460 32.022 29.762 -0.334 0.000 1.743 3 H HN 0.508 nan 8.280 nan 0.000 0.547 4 L N 2.340 123.325 121.223 -0.396 0.000 2.346 4 L HA 0.420 4.760 4.340 0.000 0.000 0.274 4 L C -1.216 175.355 176.870 -0.498 0.000 1.007 4 L CA -0.836 53.799 54.840 -0.340 0.000 0.818 4 L CB 1.148 43.124 42.059 -0.139 0.000 1.284 4 L HN 0.450 nan 8.230 nan 0.000 0.424 5 Y N -0.200 120.157 120.300 0.094 0.000 2.524 5 Y HA 0.430 4.980 4.550 0.000 0.000 0.347 5 Y C -0.366 175.574 175.900 0.068 0.000 1.005 5 Y CA -1.408 56.756 58.100 0.107 0.000 1.025 5 Y CB 1.774 40.328 38.460 0.156 0.000 1.275 5 Y HN 0.635 nan 8.280 nan 0.000 0.460 6 D N -0.159 120.392 120.400 0.252 0.000 2.616 6 D HA 0.615 5.255 4.640 0.000 0.000 0.260 6 D C 0.985 177.394 176.300 0.181 0.000 1.158 6 D CA -0.440 53.656 54.000 0.159 0.000 1.085 6 D CB 0.460 41.324 40.800 0.106 0.000 1.222 6 D HN 0.537 nan 8.370 nan 0.000 0.626 7 A N -0.172 122.722 122.820 0.122 0.000 1.892 7 A HA -0.263 4.057 4.320 0.000 0.000 0.218 7 A C 1.904 179.584 177.584 0.161 0.000 1.188 7 A CA 2.052 54.169 52.037 0.134 0.000 0.631 7 A CB -0.899 18.151 19.000 0.083 0.000 0.822 7 A HN 0.546 nan 8.150 nan 0.000 0.447 8 K N -0.100 120.372 120.400 0.120 0.000 2.062 8 K HA -0.093 4.227 4.320 0.000 0.000 0.205 8 K C 2.426 179.086 176.600 0.099 0.000 1.051 8 K CA 1.563 57.904 56.287 0.091 0.000 0.941 8 K CB -0.169 32.371 32.500 0.067 0.000 0.719 8 K HN 0.664 nan 8.250 nan 0.000 0.440 9 S N 0.225 116.015 115.700 0.150 0.000 2.461 9 S HA -0.100 4.370 4.470 0.000 0.000 0.228 9 S C 1.847 176.545 174.600 0.164 0.000 1.005 9 S CA 0.368 58.673 58.200 0.174 0.000 0.942 9 S CB -0.395 62.950 63.200 0.242 0.000 0.776 9 S HN 0.299 nan 8.310 nan 0.000 0.514 10 F N 3.031 122.985 119.950 0.006 0.000 2.146 10 F HA 0.212 4.739 4.527 0.000 0.000 0.298 10 F C 2.433 178.151 175.800 -0.137 0.000 1.096 10 F CA 0.680 58.562 58.000 -0.197 0.000 1.275 10 F CB -0.848 38.047 39.000 -0.174 0.000 1.008 10 F HN 0.281 nan 8.300 nan 0.000 0.480 11 A N 0.227 122.961 122.820 -0.144 0.000 1.969 11 A HA -0.170 4.150 4.320 0.000 0.000 0.218 11 A C 2.226 179.687 177.584 -0.206 0.000 1.169 11 A CA 1.681 53.588 52.037 -0.218 0.000 0.635 11 A CB -0.625 18.341 19.000 -0.056 0.000 0.810 11 A HN 0.454 nan 8.150 nan 0.000 0.445 12 K N -0.852 119.477 120.400 -0.118 0.000 2.057 12 K HA -0.073 4.247 4.320 0.000 0.000 0.206 12 K C 1.903 178.438 176.600 -0.108 0.000 1.050 12 K CA 1.295 57.536 56.287 -0.076 0.000 0.935 12 K CB -0.328 32.165 32.500 -0.011 0.000 0.715 12 K HN 0.411 nan 8.250 nan 0.000 0.439 13 L N 1.308 122.426 121.223 -0.176 0.000 1.994 13 L HA -0.173 4.167 4.340 0.000 0.000 0.208 13 L C 2.177 178.914 176.870 -0.222 0.000 1.071 13 L CA 1.646 56.372 54.840 -0.190 0.000 0.745 13 L CB -0.210 41.674 42.059 -0.292 0.000 0.892 13 L HN 0.030 nan 8.230 nan 0.000 0.431 14 R N 0.005 120.261 120.500 -0.406 0.000 2.091 14 R HA -0.136 4.204 4.340 0.000 0.000 0.238 14 R C 2.219 178.459 176.300 -0.101 0.000 1.136 14 R CA 1.459 57.373 56.100 -0.309 0.000 0.959 14 R CB -1.317 28.689 30.300 -0.489 0.000 0.856 14 R HN 0.581 nan 8.270 nan 0.000 0.437 15 A N 1.063 123.814 122.820 -0.116 0.000 1.908 15 A HA -0.124 4.196 4.320 0.000 0.000 0.218 15 A C 2.408 180.028 177.584 0.060 0.000 1.181 15 A CA 2.033 54.050 52.037 -0.033 0.000 0.627 15 A CB -0.594 18.369 19.000 -0.063 0.000 0.818 15 A HN 0.379 nan 8.150 nan 0.000 0.445 16 A N -0.820 122.015 122.820 0.025 0.000 1.898 16 A HA -0.187 4.133 4.320 0.000 0.000 0.216 16 A C 2.116 179.768 177.584 0.114 0.000 1.181 16 A CA 1.622 53.697 52.037 0.063 0.000 0.620 16 A CB -0.579 18.442 19.000 0.036 0.000 0.819 16 A HN 0.647 nan 8.150 nan 0.000 0.442 17 Q N -2.081 117.769 119.800 0.084 0.000 2.124 17 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 17 Q C 1.954 178.046 176.000 0.153 0.000 0.977 17 Q CA 1.737 57.596 55.803 0.094 0.000 0.850 17 Q CB -0.339 28.415 28.738 0.026 0.000 0.901 17 Q HN 0.819 nan 8.270 nan 0.000 0.429 18 Y N 0.745 121.089 120.300 0.073 0.000 2.145 18 Y HA -0.253 4.297 4.550 -0.000 0.000 0.286 18 Y C 2.304 178.344 175.900 0.232 0.000 1.145 18 Y CA 1.446 59.653 58.100 0.178 0.000 1.148 18 Y CB -0.230 38.294 38.460 0.107 0.000 0.981 18 Y HN 0.112 nan 8.280 nan 0.000 0.507 19 A N 0.028 123.040 122.820 0.320 0.000 1.972 19 A HA -0.126 4.194 4.320 0.000 0.000 0.219 19 A C 2.327 180.007 177.584 0.161 0.000 1.169 19 A CA 1.590 53.761 52.037 0.225 0.000 0.635 19 A CB -1.347 17.751 19.000 0.163 0.000 0.810 19 A HN 0.549 nan 8.150 nan 0.000 0.446 20 A N -1.818 121.109 122.820 0.177 0.000 2.019 20 A HA 0.042 4.362 4.320 0.000 0.000 0.219 20 A C 1.918 179.573 177.584 0.118 0.000 1.164 20 A CA 1.590 53.746 52.037 0.198 0.000 0.644 20 A CB -0.470 18.682 19.000 0.253 0.000 0.805 20 A HN 0.693 nan 8.150 nan 0.000 0.449 21 F N -1.565 118.328 119.950 -0.096 0.000 2.399 21 F HA 0.142 4.669 4.527 0.000 0.000 0.282 21 F C 2.383 178.031 175.800 -0.253 0.000 1.027 21 F CA 1.078 58.937 58.000 -0.236 0.000 1.333 21 F CB -0.012 38.735 39.000 -0.420 0.000 1.132 21 F HN 0.258 nan 8.300 nan 0.000 0.590 22 H N -0.837 118.187 119.070 -0.076 0.000 2.403 22 H HA 0.023 4.579 4.556 0.000 0.000 0.298 22 H C 1.912 177.181 175.328 -0.100 0.000 1.059 22 H CA 2.063 58.030 56.048 -0.135 0.000 1.363 22 H CB -0.192 29.473 29.762 -0.162 0.000 1.410 22 H HN 0.392 nan 8.280 nan 0.000 0.528 23 T N -2.783 111.819 114.554 0.079 0.000 2.964 23 T HA 0.055 4.405 4.350 0.000 0.000 0.250 23 T C 0.549 175.265 174.700 0.027 0.000 0.982 23 T CA -0.389 61.749 62.100 0.063 0.000 0.959 23 T CB 0.320 69.252 68.868 0.106 0.000 1.141 23 T HN -0.122 nan 8.240 nan 0.000 0.494 24 D N 2.674 123.090 120.400 0.028 0.000 2.390 24 D HA 0.487 5.127 4.640 0.000 0.000 0.236 24 D C 0.314 176.617 176.300 0.006 0.000 1.189 24 D CA 0.297 54.315 54.000 0.031 0.000 0.887 24 D CB 0.594 41.437 40.800 0.071 0.000 1.198 24 D HN 0.590 nan 8.370 nan 0.000 0.444 25 A N 2.489 125.322 122.820 0.020 0.000 2.450 25 A HA 0.350 4.670 4.320 0.000 0.000 0.255 25 A C -2.133 175.464 177.584 0.022 0.000 1.096 25 A CA -1.082 50.965 52.037 0.016 0.000 0.778 25 A CB -0.140 18.876 19.000 0.026 0.000 1.031 25 A HN 0.313 nan 8.150 nan 0.000 0.494 26 P HA 0.122 nan 4.420 nan 0.000 0.261 26 P C 1.107 178.437 177.300 0.049 0.000 1.173 26 P CA 2.187 65.290 63.100 0.005 0.000 0.760 26 P CB 0.434 32.134 31.700 -0.000 0.000 0.783 27 G N 2.611 111.459 108.800 0.078 0.000 2.179 27 G HA2 -0.317 3.643 3.960 0.000 0.000 0.260 27 G HA3 -0.317 3.643 3.960 0.000 0.000 0.260 27 G C 1.170 176.195 174.900 0.209 0.000 0.977 27 G CA 0.588 45.767 45.100 0.132 0.000 0.641 27 G HN 0.542 nan 8.290 nan 0.000 0.533 28 S N -1.337 114.469 115.700 0.176 0.000 2.428 28 S HA -0.040 4.430 4.470 0.000 0.000 0.230 28 S C 1.792 176.526 174.600 0.224 0.000 1.014 28 S CA 1.197 59.496 58.200 0.165 0.000 0.957 28 S CB -0.324 62.935 63.200 0.098 0.000 0.784 28 S HN 0.674 nan 8.310 nan 0.000 0.499 29 W N 1.922 123.273 121.300 0.085 0.000 2.381 29 W HA -0.067 4.593 4.660 -0.000 0.000 0.301 29 W C 1.819 178.413 176.519 0.125 0.000 1.205 29 W CA 0.685 58.079 57.345 0.082 0.000 1.285 29 W CB -0.738 28.753 29.460 0.052 0.000 1.133 29 W HN 0.366 nan 8.180 nan 0.000 0.521 30 F N 2.299 122.440 119.950 0.317 0.000 2.069 30 F HA -0.279 4.248 4.527 0.000 0.000 0.298 30 F C 2.089 177.945 175.800 0.095 0.000 1.113 30 F CA 2.619 60.728 58.000 0.182 0.000 1.214 30 F CB -0.763 38.306 39.000 0.115 0.000 0.978 30 F HN -0.273 nan 8.300 nan 0.000 0.474 31 D N -0.909 119.580 120.400 0.147 0.000 2.123 31 D HA -0.251 4.389 4.640 0.000 0.000 0.196 31 D C 2.320 178.561 176.300 -0.099 0.000 0.992 31 D CA 1.681 55.680 54.000 -0.001 0.000 0.833 31 D CB -0.847 40.011 40.800 0.098 0.000 0.954 31 D HN 0.484 nan 8.370 nan 0.000 0.455 32 H N 0.530 119.517 119.070 -0.138 0.000 2.353 32 H HA -0.110 4.446 4.556 0.000 0.000 0.300 32 H C 1.918 177.084 175.328 -0.270 0.000 1.090 32 H CA 2.322 58.238 56.048 -0.220 0.000 1.327 32 H CB 0.194 29.768 29.762 -0.313 0.000 1.383 32 H HN 0.240 nan 8.280 nan 0.000 0.508 33 T N -2.089 112.319 114.554 -0.242 0.000 2.904 33 T HA -0.045 4.305 4.350 0.000 0.000 0.267 33 T C 2.332 176.789 174.700 -0.405 0.000 1.059 33 T CA 1.113 63.021 62.100 -0.320 0.000 1.137 33 T CB -0.476 68.262 68.868 -0.216 0.000 0.879 33 T HN 0.136 nan 8.240 nan 0.000 0.467 34 S N 1.435 116.850 115.700 -0.475 0.000 2.383 34 S HA 0.011 4.481 4.470 0.000 0.000 0.229 34 S C 2.338 176.757 174.600 -0.302 0.000 1.030 34 S CA 1.241 59.181 58.200 -0.433 0.000 1.002 34 S CB -1.069 61.844 63.200 -0.479 0.000 0.829 34 S HN 0.796 nan 8.310 nan 0.000 0.467 35 G N 1.227 109.838 108.800 -0.315 0.000 2.414 35 G HA2 -0.141 3.819 3.960 0.000 0.000 0.215 35 G HA3 -0.141 3.819 3.960 0.000 0.000 0.215 35 G C 1.467 176.203 174.900 -0.275 0.000 1.188 35 G CA 0.990 45.923 45.100 -0.278 0.000 0.783 35 G HN 0.429 nan 8.290 nan 0.000 0.537 36 V N 1.090 120.791 119.914 -0.354 0.000 2.332 36 V HA -0.173 3.947 4.120 0.000 0.000 0.248 36 V C 2.919 178.900 176.094 -0.189 0.000 1.055 36 V CA 1.549 63.684 62.300 -0.274 0.000 1.038 36 V CB -0.583 31.063 31.823 -0.295 0.000 0.651 36 V HN 0.319 nan 8.190 nan 0.000 0.450 37 L N 0.537 121.637 121.223 -0.205 0.000 2.012 37 L HA -0.207 4.133 4.340 0.000 0.000 0.210 37 L C 2.737 179.549 176.870 -0.096 0.000 1.073 37 L CA 2.163 56.922 54.840 -0.136 0.000 0.748 37 L CB -0.674 41.295 42.059 -0.149 0.000 0.891 37 L HN 0.561 nan 8.230 nan 0.000 0.431 38 E N -0.606 119.524 120.200 -0.116 0.000 2.482 38 E HA -0.128 4.222 4.350 0.000 0.000 0.196 38 E C 1.777 178.336 176.600 -0.070 0.000 1.047 38 E CA 1.039 57.389 56.400 -0.083 0.000 0.869 38 E CB -0.136 29.512 29.700 -0.086 0.000 0.836 38 E HN 0.467 nan 8.360 nan 0.000 0.520 39 S N 0.387 116.037 115.700 -0.082 0.000 2.593 39 S HA 0.102 4.572 4.470 0.000 0.000 0.217 39 S C 0.736 175.310 174.600 -0.042 0.000 0.966 39 S CA -0.497 57.664 58.200 -0.065 0.000 0.914 39 S CB 0.104 63.255 63.200 -0.082 0.000 0.776 39 S HN 0.057 nan 8.310 nan 0.000 0.523 40 V N 2.980 122.872 119.914 -0.036 0.000 2.530 40 V HA 0.228 4.348 4.120 0.000 0.000 0.282 40 V C 0.423 176.516 176.094 -0.002 0.000 1.048 40 V CA -0.658 61.634 62.300 -0.013 0.000 0.997 40 V CB 1.013 32.832 31.823 -0.006 0.000 0.987 40 V HN 0.520 nan 8.190 nan 0.000 0.477 41 E N 2.840 123.047 120.200 0.012 0.000 2.438 41 E HA 0.024 4.374 4.350 0.000 0.000 0.261 41 E C -0.539 176.078 176.600 0.028 0.000 1.103 41 E CA -0.421 55.991 56.400 0.021 0.000 0.959 41 E CB 0.319 30.039 29.700 0.034 0.000 0.958 41 E HN 0.581 nan 8.360 nan 0.000 0.447 42 D N 0.806 121.223 120.400 0.027 0.000 2.533 42 D HA 0.059 4.699 4.640 0.000 0.000 0.236 42 D C 1.097 177.427 176.300 0.050 0.000 1.137 42 D CA 1.347 55.364 54.000 0.029 0.000 0.867 42 D CB 0.493 41.307 40.800 0.024 0.000 1.170 42 D HN 0.726 nan 8.370 nan 0.000 0.474 43 G N 2.307 111.130 108.800 0.039 0.000 2.166 43 G HA2 -0.305 3.655 3.960 0.000 0.000 0.260 43 G HA3 -0.305 3.655 3.960 0.000 0.000 0.260 43 G C 0.487 175.408 174.900 0.034 0.000 0.986 43 G CA 0.667 45.795 45.100 0.048 0.000 0.683 43 G HN 0.579 nan 8.290 nan 0.000 0.527 44 T N 2.391 116.954 114.554 0.015 0.000 2.851 44 T HA 0.460 4.810 4.350 0.000 0.000 0.298 44 T C -2.016 172.587 174.700 -0.162 0.000 0.977 44 T CA -0.652 61.410 62.100 -0.062 0.000 1.126 44 T CB 1.612 70.490 68.868 0.016 0.000 0.916 44 T HN 0.089 nan 8.240 nan 0.000 0.529 45 P HA 0.087 nan 4.420 nan 0.000 0.265 45 P C 0.745 177.998 177.300 -0.079 0.000 1.193 45 P CA -0.195 62.755 63.100 -0.252 0.000 0.765 45 P CB 0.526 31.989 31.700 -0.394 0.000 0.823 46 V N 1.206 121.129 119.914 0.015 0.000 3.473 46 V HA 0.414 4.534 4.120 0.000 0.000 0.253 46 V C 0.036 176.238 176.094 0.180 0.000 1.340 46 V CA 0.336 62.729 62.300 0.155 0.000 1.103 46 V CB 0.037 32.005 31.823 0.242 0.000 0.881 46 V HN 0.286 nan 8.190 nan 0.000 0.451 47 L N 1.425 122.650 121.223 0.004 0.000 2.493 47 L HA 0.934 5.274 4.340 0.000 0.000 0.265 47 L C -0.708 176.102 176.870 -0.099 0.000 0.954 47 L CA -0.271 54.444 54.840 -0.208 0.000 0.844 47 L CB 1.706 43.464 42.059 -0.501 0.000 1.302 47 L HN 0.328 nan 8.230 nan 0.000 0.405 48 A N 5.567 128.289 122.820 -0.163 0.000 2.355 48 A HA 0.866 5.186 4.320 0.000 0.000 0.317 48 A C -1.349 176.185 177.584 -0.082 0.000 1.094 48 A CA -0.461 51.525 52.037 -0.085 0.000 0.764 48 A CB 1.220 20.147 19.000 -0.122 0.000 1.230 48 A HN 0.812 nan 8.150 nan 0.000 0.448 49 I N 1.528 122.102 120.570 0.005 0.000 2.619 49 I HA 0.617 4.787 4.170 0.000 0.000 0.292 49 I C 0.456 176.613 176.117 0.068 0.000 1.100 49 I CA -0.566 60.735 61.300 0.001 0.000 1.043 49 I CB 1.953 39.929 38.000 -0.040 0.000 1.239 49 I HN 0.779 nan 8.210 nan 0.000 0.420 50 G N 6.535 115.382 108.800 0.078 0.000 2.378 50 G HA2 0.447 4.407 3.960 0.000 0.000 0.255 50 G HA3 0.447 4.407 3.960 0.000 0.000 0.255 50 G C 0.003 175.031 174.900 0.213 0.000 1.270 50 G CA -0.201 44.972 45.100 0.123 0.000 0.876 50 G HN 0.651 nan 8.290 nan 0.000 0.521 51 V N 1.068 121.104 119.914 0.204 0.000 3.441 51 V HA 0.432 4.552 4.120 0.000 0.000 0.300 51 V C 1.570 177.801 176.094 0.229 0.000 1.062 51 V CA 0.177 62.651 62.300 0.290 0.000 1.064 51 V CB 1.158 33.125 31.823 0.238 0.000 1.197 51 V HN 0.846 nan 8.190 nan 0.000 0.451 52 E N 0.927 121.258 120.200 0.220 0.000 2.070 52 E HA -0.252 4.098 4.350 0.000 0.000 0.197 52 E C 2.034 178.583 176.600 -0.085 0.000 1.004 52 E CA 2.381 58.736 56.400 -0.075 0.000 0.805 52 E CB -0.310 29.394 29.700 0.007 0.000 0.744 52 E HN 1.037 nan 8.360 nan 0.000 0.451 53 S N -1.486 114.192 115.700 -0.037 0.000 2.474 53 S HA 0.041 4.511 4.470 0.000 0.000 0.235 53 S C 1.623 176.186 174.600 -0.061 0.000 0.997 53 S CA 1.027 59.189 58.200 -0.064 0.000 0.949 53 S CB 0.222 63.366 63.200 -0.094 0.000 0.766 53 S HN 0.637 nan 8.310 nan 0.000 0.517 54 G N 0.487 109.267 108.800 -0.035 0.000 2.218 54 G HA2 -0.163 3.797 3.960 0.000 0.000 0.216 54 G HA3 -0.163 3.797 3.960 0.000 0.000 0.216 54 G C -0.276 174.612 174.900 -0.021 0.000 0.994 54 G CA -0.003 45.091 45.100 -0.009 0.000 0.637 54 G HN 0.538 nan 8.290 nan 0.000 0.505 55 D N 0.876 121.225 120.400 -0.085 0.000 2.363 55 D HA 0.543 5.183 4.640 0.000 0.000 0.240 55 D C 0.639 176.943 176.300 0.008 0.000 1.236 55 D CA 1.092 55.023 54.000 -0.114 0.000 0.927 55 D CB 1.172 41.732 40.800 -0.400 0.000 1.150 55 D HN 0.810 nan 8.370 nan 0.000 0.458 56 A N 0.886 123.746 122.820 0.066 0.000 2.343 56 A HA 0.583 4.903 4.320 0.000 0.000 0.316 56 A C 0.011 177.693 177.584 0.164 0.000 1.104 56 A CA -0.809 51.289 52.037 0.103 0.000 0.768 56 A CB 0.608 19.639 19.000 0.052 0.000 1.213 56 A HN 0.518 nan 8.150 nan 0.000 0.456 57 I N 0.106 120.752 120.570 0.126 0.000 2.577 57 I HA 0.791 4.961 4.170 0.000 0.000 0.300 57 I C -0.698 175.326 176.117 -0.155 0.000 0.990 57 I CA -0.885 60.400 61.300 -0.025 0.000 1.283 57 I CB 1.510 39.448 38.000 -0.103 0.000 1.411 57 I HN 0.220 nan 8.210 nan 0.000 0.515 58 V N 4.617 124.327 119.914 -0.340 0.000 2.628 58 V HA 0.517 4.637 4.120 0.000 0.000 0.306 58 V C -0.579 175.193 176.094 -0.536 0.000 1.045 58 V CA -0.336 61.787 62.300 -0.294 0.000 0.905 58 V CB 1.665 33.366 31.823 -0.202 0.000 0.997 58 V HN 0.558 nan 8.190 nan 0.000 0.436 59 F N 2.368 122.242 119.950 -0.127 0.000 2.561 59 F HA 0.607 5.134 4.527 0.000 0.000 0.321 59 F C 0.262 176.006 175.800 -0.093 0.000 1.065 59 F CA -0.779 57.158 58.000 -0.105 0.000 0.934 59 F CB 1.701 40.636 39.000 -0.108 0.000 1.215 59 F HN 0.667 nan 8.300 nan 0.000 0.471 60 D N 0.254 120.729 120.400 0.125 0.000 2.564 60 D HA 0.185 4.825 4.640 0.000 0.000 0.273 60 D C 0.558 176.916 176.300 0.096 0.000 1.192 60 D CA -0.694 53.344 54.000 0.064 0.000 1.080 60 D CB 0.564 41.376 40.800 0.019 0.000 1.160 60 D HN 0.631 nan 8.370 nan 0.000 0.607 61 K N -0.721 119.717 120.400 0.063 0.000 2.442 61 K HA -0.065 4.255 4.320 0.000 0.000 0.198 61 K C 0.458 177.080 176.600 0.036 0.000 1.042 61 K CA 1.053 57.373 56.287 0.055 0.000 0.958 61 K CB -0.555 31.957 32.500 0.021 0.000 0.766 61 K HN 0.277 nan 8.250 nan 0.000 0.474 62 N N 0.479 119.204 118.700 0.041 0.000 2.268 62 N HA 0.210 4.950 4.740 0.000 0.000 0.204 62 N C -0.387 175.150 175.510 0.046 0.000 1.124 62 N CA 0.383 53.451 53.050 0.029 0.000 0.838 62 N CB 0.964 39.465 38.487 0.023 0.000 0.994 62 N HN 0.349 nan 8.380 nan 0.000 0.489 63 A N -0.009 122.856 122.820 0.075 0.000 2.905 63 A HA -0.208 4.112 4.320 0.000 0.000 0.260 63 A C 0.010 177.752 177.584 0.264 0.000 1.398 63 A CA 0.763 52.856 52.037 0.093 0.000 0.840 63 A CB -1.456 17.524 19.000 -0.034 0.000 1.059 63 A HN 0.285 nan 8.150 nan 0.000 0.647 64 Q N -0.034 119.896 119.800 0.217 0.000 2.241 64 Q HA 0.355 4.695 4.340 0.000 0.000 0.254 64 Q C 0.423 176.460 176.000 0.062 0.000 0.917 64 Q CA -0.399 55.492 55.803 0.146 0.000 0.919 64 Q CB 0.999 29.769 28.738 0.054 0.000 1.237 64 Q HN 0.593 nan 8.270 nan 0.000 0.434 65 R N 2.177 122.615 120.500 -0.104 0.000 2.449 65 R HA 0.189 4.529 4.340 0.000 0.000 0.296 65 R C 0.015 176.149 176.300 -0.277 0.000 1.047 65 R CA 0.041 55.876 56.100 -0.441 0.000 1.018 65 R CB 0.291 30.338 30.300 -0.421 0.000 0.962 65 R HN 0.492 nan 8.270 nan 0.000 0.428 66 I N 4.436 124.821 120.570 -0.308 0.000 2.337 66 I HA -0.029 4.141 4.170 0.000 0.000 0.291 66 I C 1.403 177.412 176.117 -0.181 0.000 1.046 66 I CA -0.232 60.956 61.300 -0.187 0.000 1.324 66 I CB 1.496 39.389 38.000 -0.178 0.000 1.409 66 I HN 0.492 nan 8.210 nan 0.000 0.494 67 V N 4.720 124.560 119.914 -0.124 0.000 2.374 67 V HA 0.246 4.366 4.120 0.000 0.000 0.241 67 V C 0.870 176.920 176.094 -0.074 0.000 1.034 67 V CA 0.553 62.776 62.300 -0.129 0.000 1.037 67 V CB -0.684 31.076 31.823 -0.105 0.000 0.682 67 V HN 0.740 nan 8.190 nan 0.000 0.463 68 A N -1.030 121.782 122.820 -0.014 0.000 2.393 68 A HA 0.785 5.105 4.320 0.000 0.000 0.306 68 A C -1.674 175.982 177.584 0.121 0.000 1.050 68 A CA -0.408 51.647 52.037 0.029 0.000 0.724 68 A CB 1.533 20.536 19.000 0.005 0.000 1.248 68 A HN 0.390 nan 8.150 nan 0.000 0.424 69 Y N 1.635 121.915 120.300 -0.034 0.000 2.362 69 Y HA 0.412 4.962 4.550 -0.000 0.000 0.326 69 Y C -0.235 175.657 175.900 -0.013 0.000 1.083 69 Y CA -0.493 57.593 58.100 -0.023 0.000 1.073 69 Y CB 1.528 39.973 38.460 -0.026 0.000 1.211 69 Y HN 0.712 nan 8.280 nan 0.000 0.433 70 K N 4.256 124.425 120.400 -0.385 0.000 2.401 70 K HA 0.003 4.323 4.320 0.000 0.000 0.278 70 K C -0.021 176.415 176.600 -0.273 0.000 1.018 70 K CA -0.068 56.054 56.287 -0.276 0.000 0.981 70 K CB 0.560 32.905 32.500 -0.259 0.000 0.933 70 K HN 0.683 nan 8.250 nan 0.000 0.477 71 E N 2.911 123.060 120.200 -0.085 0.000 2.708 71 E HA -0.171 4.179 4.350 0.000 0.000 0.260 71 E C -0.794 175.788 176.600 -0.029 0.000 0.937 71 E CA 0.972 57.366 56.400 -0.009 0.000 0.953 71 E CB 0.481 30.184 29.700 0.006 0.000 0.915 71 E HN 0.307 nan 8.360 nan 0.000 0.487 72 K N 2.298 122.733 120.400 0.057 0.000 2.501 72 K HA 0.298 4.618 4.320 0.000 0.000 0.252 72 K C -1.599 175.057 176.600 0.093 0.000 0.934 72 K CA -0.618 55.709 56.287 0.067 0.000 0.797 72 K CB 1.751 34.321 32.500 0.115 0.000 1.270 72 K HN 0.381 nan 8.250 nan 0.000 0.431 73 S N 1.499 117.238 115.700 0.063 0.000 2.549 73 S HA 0.607 5.077 4.470 0.000 0.000 0.297 73 S C -1.110 173.526 174.600 0.060 0.000 1.115 73 S CA -0.734 57.503 58.200 0.062 0.000 1.059 73 S CB 1.796 65.021 63.200 0.043 0.000 1.046 73 S HN 0.328 nan 8.310 nan 0.000 0.506 74 V N 2.693 122.645 119.914 0.062 0.000 2.638 74 V HA 0.442 4.562 4.120 0.000 0.000 0.306 74 V C -0.571 175.548 176.094 0.042 0.000 1.052 74 V CA -0.868 61.465 62.300 0.054 0.000 0.885 74 V CB 2.052 33.915 31.823 0.067 0.000 0.999 74 V HN 0.696 nan 8.190 nan 0.000 0.424 75 K N 3.784 124.202 120.400 0.030 0.000 2.264 75 K HA 0.721 5.041 4.320 0.000 0.000 0.277 75 K C 0.141 176.750 176.600 0.015 0.000 1.067 75 K CA 0.060 56.359 56.287 0.019 0.000 0.900 75 K CB 0.946 33.454 32.500 0.013 0.000 1.124 75 K HN 0.873 nan 8.250 nan 0.000 0.469 76 A N 2.721 125.546 122.820 0.009 0.000 2.296 76 A HA 0.122 4.442 4.320 0.000 0.000 0.264 76 A C 1.090 178.666 177.584 -0.015 0.000 1.097 76 A CA -0.174 51.862 52.037 -0.000 0.000 0.811 76 A CB 0.186 19.180 19.000 -0.009 0.000 1.072 76 A HN 0.941 nan 8.150 nan 0.000 0.495 77 E N -0.886 119.300 120.200 -0.023 0.000 2.267 77 E HA -0.231 4.119 4.350 0.000 0.000 0.197 77 E C 0.428 176.998 176.600 -0.049 0.000 0.998 77 E CA 1.619 58.001 56.400 -0.031 0.000 0.830 77 E CB 0.093 29.773 29.700 -0.033 0.000 0.751 77 E HN 0.702 nan 8.360 nan 0.000 0.491 78 D N -1.731 118.631 120.400 -0.064 0.000 2.346 78 D HA 0.038 4.678 4.640 0.000 0.000 0.206 78 D C 1.157 177.428 176.300 -0.049 0.000 1.001 78 D CA 1.094 55.047 54.000 -0.079 0.000 0.871 78 D CB 0.479 41.214 40.800 -0.109 0.000 0.943 78 D HN 0.327 nan 8.370 nan 0.000 0.518 79 G N 0.004 108.785 108.800 -0.032 0.000 2.232 79 G HA2 -0.246 3.714 3.960 0.000 0.000 0.226 79 G HA3 -0.246 3.714 3.960 0.000 0.000 0.226 79 G C 0.462 175.353 174.900 -0.014 0.000 0.996 79 G CA 0.410 45.498 45.100 -0.020 0.000 0.626 79 G HN 0.436 nan 8.290 nan 0.000 0.509 80 S N 0.111 115.798 115.700 -0.022 0.000 2.552 80 S HA 0.407 4.877 4.470 0.000 0.000 0.289 80 S C 0.493 175.095 174.600 0.002 0.000 1.304 80 S CA 0.349 58.541 58.200 -0.015 0.000 1.063 80 S CB 0.773 63.956 63.200 -0.029 0.000 0.848 80 S HN 0.951 nan 8.310 nan 0.000 0.499 81 V N 5.212 125.133 119.914 0.012 0.000 2.384 81 V HA 0.404 4.524 4.120 0.000 0.000 0.287 81 V C 0.207 176.329 176.094 0.047 0.000 1.020 81 V CA -0.583 61.734 62.300 0.029 0.000 0.850 81 V CB 1.567 33.406 31.823 0.027 0.000 0.987 81 V HN 0.854 nan 8.190 nan 0.000 0.436 82 S N 4.625 120.366 115.700 0.068 0.000 2.429 82 S HA 0.633 5.103 4.470 0.000 0.000 0.302 82 S C -0.607 174.059 174.600 0.110 0.000 1.115 82 S CA -0.472 57.795 58.200 0.112 0.000 1.095 82 S CB 1.000 64.290 63.200 0.149 0.000 0.987 82 S HN 0.484 nan 8.310 nan 0.000 0.474 83 V N 6.252 126.236 119.914 0.117 0.000 2.384 83 V HA 0.505 4.625 4.120 0.000 0.000 0.287 83 V C -0.394 175.766 176.094 0.110 0.000 1.020 83 V CA -0.690 61.672 62.300 0.103 0.000 0.850 83 V CB 1.457 33.329 31.823 0.081 0.000 0.987 83 V HN 0.703 nan 8.190 nan 0.000 0.436 84 V N 4.789 124.778 119.914 0.125 0.000 2.459 84 V HA 0.618 4.738 4.120 0.000 0.000 0.295 84 V C -0.300 175.913 176.094 0.198 0.000 1.029 84 V CA -0.448 61.923 62.300 0.118 0.000 0.874 84 V CB 1.589 33.453 31.823 0.069 0.000 0.985 84 V HN 0.933 nan 8.190 nan 0.000 0.438 85 Q N 3.070 122.964 119.800 0.156 0.000 2.281 85 Q HA 0.599 4.939 4.340 0.000 0.000 0.263 85 Q C -2.232 173.847 176.000 0.131 0.000 0.989 85 Q CA -0.369 55.542 55.803 0.180 0.000 0.852 85 Q CB 2.774 31.576 28.738 0.106 0.000 1.337 85 Q HN 0.607 nan 8.270 nan 0.000 0.418 86 V N 2.860 122.869 119.914 0.158 0.000 2.448 86 V HA 0.582 4.702 4.120 0.000 0.000 0.295 86 V C -0.529 175.607 176.094 0.069 0.000 1.025 86 V CA -0.633 61.719 62.300 0.086 0.000 0.859 86 V CB 1.738 33.584 31.823 0.039 0.000 0.988 86 V HN 0.762 nan 8.190 nan 0.000 0.431 87 E N 2.823 123.055 120.200 0.053 0.000 2.314 87 E HA 0.435 4.785 4.350 0.000 0.000 0.272 87 E C -0.272 176.342 176.600 0.024 0.000 0.884 87 E CA -0.722 55.701 56.400 0.038 0.000 0.753 87 E CB 1.425 31.156 29.700 0.052 0.000 1.213 87 E HN 0.734 nan 8.360 nan 0.000 0.432 88 N N 1.776 120.470 118.700 -0.011 0.000 2.693 88 N HA -0.269 4.471 4.740 0.000 0.000 0.249 88 N C 0.516 175.898 175.510 -0.214 0.000 1.119 88 N CA 1.603 54.629 53.050 -0.040 0.000 0.717 88 N CB -1.094 37.427 38.487 0.057 0.000 1.071 88 N HN 0.865 nan 8.380 nan 0.000 0.555 89 G N -3.122 105.507 108.800 -0.285 0.000 2.175 89 G HA2 -0.292 3.668 3.960 0.000 0.000 0.244 89 G HA3 -0.292 3.668 3.960 0.000 0.000 0.244 89 G C -0.015 174.456 174.900 -0.715 0.000 0.982 89 G CA 0.231 44.997 45.100 -0.555 0.000 0.641 89 G HN 0.407 nan 8.290 nan 0.000 0.527 90 F N 0.054 119.979 119.950 -0.043 0.000 2.551 90 F HA 0.633 5.160 4.527 0.000 0.000 0.316 90 F C 0.695 176.476 175.800 -0.031 0.000 1.089 90 F CA -1.163 56.813 58.000 -0.041 0.000 0.915 90 F CB 1.771 40.759 39.000 -0.020 0.000 1.186 90 F HN 0.067 nan 8.300 nan 0.000 0.456 91 M N 4.514 124.211 119.600 0.162 0.000 2.513 91 M HA 0.043 4.523 4.480 0.000 0.000 0.341 91 M C 0.904 177.259 176.300 0.092 0.000 1.689 91 M CA 0.330 55.679 55.300 0.082 0.000 1.202 91 M CB 0.579 33.202 32.600 0.037 0.000 1.996 91 M HN 0.856 nan 8.290 nan 0.000 0.458 92 K N 3.845 124.297 120.400 0.085 0.000 2.103 92 K HA -0.000 4.320 4.320 0.000 0.000 0.204 92 K C 0.008 176.644 176.600 0.059 0.000 1.052 92 K CA 1.203 57.533 56.287 0.072 0.000 0.945 92 K CB 0.399 32.939 32.500 0.067 0.000 0.722 92 K HN 0.786 nan 8.250 nan 0.000 0.443 93 Q N -1.083 118.755 119.800 0.062 0.000 2.359 93 Q HA 0.487 4.827 4.340 0.000 0.000 0.274 93 Q C -0.839 175.196 176.000 0.058 0.000 1.074 93 Q CA -0.577 55.263 55.803 0.062 0.000 0.810 93 Q CB 2.510 31.288 28.738 0.067 0.000 1.342 93 Q HN 0.385 nan 8.270 nan 0.000 0.427 94 G N 1.236 110.077 108.800 0.069 0.000 2.346 94 G HA2 0.003 3.963 3.960 0.000 0.000 0.294 94 G HA3 0.003 3.963 3.960 0.000 0.000 0.294 94 G C -1.702 173.259 174.900 0.101 0.000 1.294 94 G CA -0.821 44.319 45.100 0.067 0.000 0.962 94 G HN 0.780 nan 8.290 nan 0.000 0.508 95 H N -0.330 118.764 119.070 0.040 0.000 2.834 95 H HA 0.757 5.313 4.556 -0.000 0.000 0.369 95 H C -0.119 175.226 175.328 0.029 0.000 1.174 95 H CA -0.824 55.247 56.048 0.039 0.000 1.165 95 H CB 1.336 31.126 29.762 0.046 0.000 1.820 95 H HN 0.685 nan 8.280 nan 0.000 0.558 96 R N 0.155 120.716 120.500 0.101 0.000 2.582 96 R HA 0.437 4.777 4.340 0.000 0.000 0.271 96 R C 0.353 176.701 176.300 0.079 0.000 1.078 96 R CA 0.584 56.699 56.100 0.025 0.000 1.127 96 R CB 0.637 30.965 30.300 0.046 0.000 1.038 96 R HN 1.025 nan 8.270 nan 0.000 0.500 97 G N 1.042 109.809 108.800 -0.054 0.000 2.500 97 G HA2 -0.216 3.744 3.960 0.000 0.000 0.209 97 G HA3 -0.216 3.744 3.960 0.000 0.000 0.209 97 G C -1.405 173.404 174.900 -0.152 0.000 1.283 97 G CA -0.828 44.230 45.100 -0.069 0.000 0.960 97 G HN 0.575 nan 8.290 nan 0.000 0.528 98 W N 0.375 121.732 121.300 0.096 0.000 2.253 98 W HA 0.528 5.188 4.660 0.000 0.000 0.322 98 W C 1.592 178.166 176.519 0.091 0.000 1.342 98 W CA -0.372 57.018 57.345 0.075 0.000 1.218 98 W CB 0.459 29.975 29.460 0.093 0.000 1.205 98 W HN 0.424 nan 8.180 nan 0.000 0.551 99 L N 4.399 125.753 121.223 0.218 0.000 2.567 99 L HA 0.105 4.445 4.340 0.000 0.000 0.225 99 L C 0.472 177.448 176.870 0.176 0.000 1.119 99 L CA -0.087 54.808 54.840 0.091 0.000 0.871 99 L CB -0.657 41.363 42.059 -0.065 0.000 1.036 99 L HN 0.289 nan 8.230 nan 0.000 0.459 100 V N -4.501 115.549 119.914 0.227 0.000 2.715 100 V HA 0.460 4.580 4.120 0.000 0.000 0.310 100 V C -0.633 175.547 176.094 0.143 0.000 1.054 100 V CA -1.054 61.337 62.300 0.151 0.000 0.928 100 V CB 2.170 34.046 31.823 0.088 0.000 1.007 100 V HN -0.088 nan 8.190 nan 0.000 0.437 101 D N 2.415 122.872 120.400 0.095 0.000 2.363 101 D HA 0.246 4.886 4.640 0.000 0.000 0.263 101 D C 0.662 176.971 176.300 0.014 0.000 1.258 101 D CA 0.360 54.406 54.000 0.077 0.000 0.907 101 D CB 0.795 41.637 40.800 0.069 0.000 1.107 101 D HN 0.643 nan 8.370 nan 0.000 0.495 102 L N 2.578 123.795 121.223 -0.009 0.000 2.470 102 L HA 0.046 4.386 4.340 0.000 0.000 0.219 102 L C 2.153 179.034 176.870 0.019 0.000 1.071 102 L CA 0.700 55.494 54.840 -0.078 0.000 0.850 102 L CB 0.001 41.917 42.059 -0.239 0.000 1.040 102 L HN 0.482 nan 8.230 nan 0.000 0.475 103 T N -3.931 110.684 114.554 0.101 0.000 3.034 103 T HA 0.344 4.694 4.350 0.000 0.000 0.248 103 T C 1.345 176.103 174.700 0.097 0.000 1.040 103 T CA 0.497 62.703 62.100 0.178 0.000 1.107 103 T CB 0.439 69.495 68.868 0.313 0.000 0.932 103 T HN 0.350 nan 8.240 nan 0.000 0.474 104 G N 2.049 110.910 108.800 0.103 0.000 2.574 104 G HA2 -0.332 3.628 3.960 0.000 0.000 0.286 104 G HA3 -0.332 3.628 3.960 0.000 0.000 0.286 104 G C 0.629 175.628 174.900 0.164 0.000 1.212 104 G CA 0.391 45.555 45.100 0.106 0.000 0.979 104 G HN 0.368 nan 8.290 nan 0.000 0.557 105 E N -0.343 119.941 120.200 0.140 0.000 2.265 105 E HA -0.083 4.267 4.350 0.000 0.000 0.196 105 E C 1.272 177.899 176.600 0.045 0.000 0.996 105 E CA 0.705 57.192 56.400 0.145 0.000 0.832 105 E CB -0.042 29.724 29.700 0.111 0.000 0.756 105 E HN 0.250 nan 8.360 nan 0.000 0.491 106 L N 1.859 123.125 121.223 0.072 0.000 2.389 106 L HA 0.097 4.437 4.340 0.000 0.000 0.265 106 L C -0.370 176.628 176.870 0.213 0.000 1.167 106 L CA -0.451 54.460 54.840 0.118 0.000 1.045 106 L CB 0.347 42.456 42.059 0.084 0.000 1.351 106 L HN -0.265 nan 8.230 nan 0.000 0.419 107 V N 0.624 120.600 119.914 0.103 0.000 2.815 107 V HA 0.960 5.080 4.120 0.000 0.000 0.314 107 V C 0.811 176.944 176.094 0.065 0.000 1.064 107 V CA -0.311 62.050 62.300 0.102 0.000 0.952 107 V CB 1.217 33.070 31.823 0.049 0.000 1.020 107 V HN 0.768 nan 8.190 nan 0.000 0.439 108 G N 1.056 109.884 108.800 0.047 0.000 2.171 108 G HA2 -0.173 3.787 3.960 0.000 0.000 0.238 108 G HA3 -0.173 3.787 3.960 0.000 0.000 0.238 108 G C 0.040 174.919 174.900 -0.034 0.000 1.039 108 G CA 0.002 45.108 45.100 0.009 0.000 0.759 108 G HN 1.120 nan 8.290 nan 0.000 0.501 109 C N 0.067 119.314 119.300 -0.088 0.000 2.358 109 C HA 0.796 5.256 4.460 0.000 0.000 0.354 109 C C 0.983 175.818 174.990 -0.258 0.000 1.183 109 C CA -0.292 58.621 59.018 -0.175 0.000 2.150 109 C CB 1.831 29.404 27.740 -0.279 0.000 2.361 109 C HN 0.529 nan 8.230 nan 0.000 0.535 110 S N 2.467 118.042 115.700 -0.207 0.000 2.328 110 S HA 0.285 4.755 4.470 0.000 0.000 0.204 110 S C -2.659 171.871 174.600 -0.118 0.000 1.475 110 S CA -0.495 57.601 58.200 -0.174 0.000 1.148 110 S CB 0.047 63.165 63.200 -0.137 0.000 1.077 110 S HN 0.573 nan 8.310 nan 0.000 0.479 111 P HA -0.007 nan 4.420 nan 0.000 0.264 111 P C 0.091 177.363 177.300 -0.046 0.000 1.193 111 P CA -0.119 62.830 63.100 -0.251 0.000 0.763 111 P CB 0.460 31.788 31.700 -0.620 0.000 0.810 112 V N 5.773 125.675 119.914 -0.019 0.000 2.493 112 V HA -0.047 4.073 4.120 0.000 0.000 0.292 112 V C 1.200 177.289 176.094 -0.008 0.000 1.016 112 V CA 0.688 62.932 62.300 -0.093 0.000 1.097 112 V CB 0.642 32.284 31.823 -0.301 0.000 0.947 112 V HN 0.405 nan 8.190 nan 0.000 0.479 113 V N 6.492 126.416 119.914 0.016 0.000 2.825 113 V HA 0.594 4.714 4.120 0.000 0.000 0.246 113 V C 0.798 176.892 176.094 0.001 0.000 1.068 113 V CA 1.285 63.595 62.300 0.016 0.000 1.088 113 V CB 0.368 32.192 31.823 0.002 0.000 0.733 113 V HN 1.228 nan 8.190 nan 0.000 0.468 114 A N -0.584 122.251 122.820 0.025 0.000 2.586 114 A HA 0.709 5.029 4.320 0.000 0.000 0.290 114 A C -1.175 176.468 177.584 0.099 0.000 1.086 114 A CA -0.527 51.528 52.037 0.031 0.000 0.665 114 A CB 1.380 20.363 19.000 -0.028 0.000 1.279 114 A HN 0.219 nan 8.150 nan 0.000 0.423 115 E N -0.208 120.059 120.200 0.113 0.000 2.234 115 E HA 0.692 5.042 4.350 0.000 0.000 0.266 115 E C -2.066 174.689 176.600 0.258 0.000 0.877 115 E CA -0.388 56.109 56.400 0.161 0.000 0.758 115 E CB 1.583 31.316 29.700 0.055 0.000 1.170 115 E HN 0.722 nan 8.360 nan 0.000 0.415 116 F N 2.350 122.381 119.950 0.136 0.000 2.650 116 F HA 0.445 4.972 4.527 0.000 0.000 0.310 116 F C 0.454 176.349 175.800 0.159 0.000 1.112 116 F CA 0.239 58.293 58.000 0.090 0.000 0.986 116 F CB 1.957 40.944 39.000 -0.021 0.000 1.285 116 F HN 0.591 nan 8.300 nan 0.000 0.440 117 G N 2.868 111.239 108.800 -0.715 0.000 2.321 117 G HA2 0.120 4.080 3.960 0.000 0.000 0.287 117 G HA3 0.120 4.080 3.960 0.000 0.000 0.287 117 G C 1.205 175.976 174.900 -0.214 0.000 1.018 117 G CA 1.249 46.057 45.100 -0.486 0.000 0.855 117 G HN 2.391 nan 8.290 nan 0.000 0.507 118 G N -1.944 106.727 108.800 -0.216 0.000 2.199 118 G HA2 -0.269 3.691 3.960 0.000 0.000 0.254 118 G HA3 -0.269 3.691 3.960 0.000 0.000 0.254 118 G C 0.218 174.862 174.900 -0.426 0.000 0.982 118 G CA 0.827 45.741 45.100 -0.309 0.000 0.632 118 G HN 1.302 nan 8.290 nan 0.000 0.529 119 H N 0.042 119.044 119.070 -0.115 0.000 2.529 119 H HA 0.553 5.109 4.556 0.000 0.000 0.348 119 H C 0.308 175.594 175.328 -0.069 0.000 1.152 119 H CA -0.672 55.251 56.048 -0.209 0.000 1.202 119 H CB 1.164 30.544 29.762 -0.637 0.000 1.562 119 H HN 0.183 nan 8.280 nan 0.000 0.515 120 R N 1.614 122.093 120.500 -0.035 0.000 2.349 120 R HA 0.282 4.622 4.340 0.000 0.000 0.299 120 R C -0.896 175.370 176.300 -0.057 0.000 1.027 120 R CA -0.364 55.667 56.100 -0.115 0.000 0.958 120 R CB 0.776 30.745 30.300 -0.552 0.000 1.047 120 R HN 0.497 nan 8.270 nan 0.000 0.468 121 Y N 0.491 120.809 120.300 0.030 0.000 2.377 121 Y HA 0.442 4.992 4.550 0.000 0.000 0.339 121 Y C 0.443 176.420 175.900 0.129 0.000 1.011 121 Y CA -0.878 57.304 58.100 0.136 0.000 1.093 121 Y CB 1.960 40.468 38.460 0.080 0.000 1.201 121 Y HN 0.619 nan 8.280 nan 0.000 0.455 122 A N 1.835 124.864 122.820 0.349 0.000 2.322 122 A HA 0.526 4.846 4.320 0.000 0.000 0.269 122 A C 0.240 177.888 177.584 0.107 0.000 1.094 122 A CA -0.431 51.753 52.037 0.245 0.000 0.807 122 A CB 0.056 19.149 19.000 0.156 0.000 1.047 122 A HN 0.796 nan 8.150 nan 0.000 0.487 123 S N 0.493 116.211 115.700 0.029 0.000 2.641 123 S HA 0.767 5.237 4.470 0.000 0.000 0.261 123 S C 0.754 175.336 174.600 -0.031 0.000 1.257 123 S CA 0.154 58.346 58.200 -0.015 0.000 0.983 123 S CB 0.549 63.717 63.200 -0.054 0.000 0.990 123 S HN 2.682 nan 8.310 nan 0.000 0.572 124 G N -0.182 108.603 108.800 -0.025 0.000 2.428 124 G HA2 0.080 4.040 3.960 0.000 0.000 0.202 124 G HA3 0.080 4.040 3.960 0.000 0.000 0.202 124 G C -0.767 174.126 174.900 -0.010 0.000 1.247 124 G CA -0.188 44.900 45.100 -0.020 0.000 1.020 124 G HN 1.253 nan 8.290 nan 0.000 0.529 125 M N 0.445 120.038 119.600 -0.013 0.000 2.180 125 M HA 0.720 5.200 4.480 0.000 0.000 0.350 125 M C -0.603 175.689 176.300 -0.014 0.000 1.125 125 M CA -0.557 54.736 55.300 -0.013 0.000 1.031 125 M CB 1.776 34.371 32.600 -0.009 0.000 1.623 125 M HN 0.777 nan 8.290 nan 0.000 0.451 126 V N 7.307 127.209 119.914 -0.019 0.000 2.376 126 V HA 0.466 4.586 4.120 0.000 0.000 0.287 126 V C -0.339 175.741 176.094 -0.023 0.000 1.015 126 V CA -0.576 61.712 62.300 -0.020 0.000 0.834 126 V CB 1.284 33.093 31.823 -0.023 0.000 1.001 126 V HN 0.819 nan 8.190 nan 0.000 0.428 127 I N 5.125 125.689 120.570 -0.010 0.000 2.331 127 I HA 0.357 4.527 4.170 0.000 0.000 0.292 127 I C -0.338 175.782 176.117 0.006 0.000 0.998 127 I CA -0.569 60.732 61.300 0.003 0.000 1.267 127 I CB 1.865 39.876 38.000 0.018 0.000 1.386 127 I HN 0.285 nan 8.210 nan 0.000 0.476 128 V N 6.267 126.180 119.914 -0.002 0.000 2.350 128 V HA 0.426 4.546 4.120 0.000 0.000 0.276 128 V C 0.175 176.326 176.094 0.095 0.000 1.028 128 V CA 0.000 62.305 62.300 0.008 0.000 0.860 128 V CB 1.105 32.861 31.823 -0.112 0.000 0.990 128 V HN 0.861 nan 8.190 nan 0.000 0.453 129 T N 2.764 117.422 114.554 0.174 0.000 2.598 129 T HA 0.881 5.231 4.350 0.000 0.000 0.289 129 T C -0.207 174.607 174.700 0.190 0.000 1.056 129 T CA 0.429 62.624 62.100 0.159 0.000 1.088 129 T CB 1.606 70.528 68.868 0.090 0.000 1.519 129 T HN 1.529 nan 8.240 nan 0.000 0.488 130 G N 1.364 110.222 108.800 0.097 0.000 2.353 130 G HA2 0.254 4.214 3.960 0.000 0.000 0.615 130 G HA3 0.254 4.214 3.960 0.000 0.000 0.615 130 G C -0.858 174.049 174.900 0.011 0.000 1.280 130 G CA -0.070 45.052 45.100 0.035 0.000 1.000 130 G HN 0.865 nan 8.290 nan 0.000 0.516 131 K N 0.779 121.162 120.400 -0.030 0.000 2.455 131 K HA 0.420 4.740 4.320 0.000 0.000 0.269 131 K C 0.982 177.575 176.600 -0.011 0.000 0.972 131 K CA 0.685 56.957 56.287 -0.025 0.000 0.938 131 K CB -0.367 32.105 32.500 -0.045 0.000 0.931 131 K HN 2.013 nan 8.250 nan 0.000 0.507 132 G N 1.640 110.438 108.800 -0.003 0.000 2.583 132 G HA2 -0.201 3.759 3.960 0.000 0.000 0.230 132 G HA3 -0.201 3.759 3.960 0.000 0.000 0.230 132 G C 0.156 175.064 174.900 0.014 0.000 1.249 132 G CA 0.233 45.338 45.100 0.008 0.000 0.857 132 G HN 0.950 nan 8.290 nan 0.000 0.569 133 N N -0.495 118.222 118.700 0.030 0.000 2.524 133 N HA -0.205 4.535 4.740 0.000 0.000 0.329 133 N C 0.190 175.727 175.510 0.045 0.000 1.153 133 N CA 1.010 54.086 53.050 0.044 0.000 0.804 133 N CB -0.242 38.263 38.487 0.030 0.000 1.031 133 N HN 0.827 nan 8.380 nan 0.000 0.574 134 S N 2.168 117.915 115.700 0.079 0.000 2.708 134 S HA 0.428 4.898 4.470 0.000 0.000 0.141 134 S C 0.270 175.008 174.600 0.229 0.000 1.349 134 S CA 0.141 58.399 58.200 0.098 0.000 1.206 134 S CB 0.422 63.633 63.200 0.018 0.000 1.603 134 S HN 1.030 nan 8.310 nan 0.000 0.415 135 G N 1.950 110.914 108.800 0.273 0.000 2.255 135 G HA2 -0.228 3.732 3.960 0.000 0.000 0.239 135 G HA3 -0.228 3.732 3.960 0.000 0.000 0.239 135 G C 0.451 175.580 174.900 0.382 0.000 1.083 135 G CA 0.281 45.608 45.100 0.380 0.000 0.826 135 G HN 0.640 nan 8.290 nan 0.000 0.493 136 K N -0.729 119.845 120.400 0.290 0.000 2.116 136 K HA 0.045 4.365 4.320 0.000 0.000 0.203 136 K C 2.709 179.339 176.600 0.050 0.000 1.052 136 K CA 1.666 58.054 56.287 0.168 0.000 0.952 136 K CB -0.148 32.456 32.500 0.173 0.000 0.729 136 K HN 0.327 nan 8.250 nan 0.000 0.446 137 T N 1.427 116.047 114.554 0.110 0.000 2.708 137 T HA -0.074 4.276 4.350 0.000 0.000 0.266 137 T C -1.129 173.670 174.700 0.165 0.000 1.037 137 T CA 1.252 63.436 62.100 0.140 0.000 1.146 137 T CB -0.791 68.180 68.868 0.170 0.000 0.865 137 T HN 0.105 nan 8.240 nan 0.000 0.435 138 P HA 0.001 nan 4.420 nan 0.000 0.218 138 P C 1.556 178.845 177.300 -0.018 0.000 1.149 138 P CA 0.584 63.766 63.100 0.137 0.000 0.817 138 P CB -0.104 31.757 31.700 0.267 0.000 0.785 139 L N 0.011 121.149 121.223 -0.142 0.000 2.109 139 L HA -0.097 4.243 4.340 0.000 0.000 0.207 139 L C 2.178 178.828 176.870 -0.367 0.000 1.086 139 L CA 1.288 55.896 54.840 -0.387 0.000 0.760 139 L CB -0.999 40.549 42.059 -0.851 0.000 0.910 139 L HN -0.129 nan 8.230 nan 0.000 0.437 140 V N -3.430 116.309 119.914 -0.291 0.000 2.407 140 V HA -0.259 3.861 4.120 0.000 0.000 0.248 140 V C 2.415 178.259 176.094 -0.417 0.000 1.055 140 V CA 1.868 63.966 62.300 -0.335 0.000 1.049 140 V CB -1.284 30.369 31.823 -0.283 0.000 0.662 140 V HN 0.525 nan 8.190 nan 0.000 0.455 141 H N 0.646 119.561 119.070 -0.258 0.000 2.462 141 H HA 0.200 4.756 4.556 0.000 0.000 0.292 141 H C 2.420 177.526 175.328 -0.370 0.000 1.049 141 H CA 1.665 57.535 56.048 -0.297 0.000 1.334 141 H CB 0.090 29.817 29.762 -0.059 0.000 1.404 141 H HN 0.607 nan 8.280 nan 0.000 0.544 142 A N 0.673 123.372 122.820 -0.203 0.000 1.935 142 A HA -0.003 4.317 4.320 0.000 0.000 0.214 142 A C 2.578 179.923 177.584 -0.399 0.000 1.178 142 A CA 0.270 52.157 52.037 -0.249 0.000 0.640 142 A CB -0.575 18.297 19.000 -0.214 0.000 0.825 142 A HN 0.241 nan 8.150 nan 0.000 0.447 143 L N -0.502 120.454 121.223 -0.444 0.000 2.083 143 L HA -0.133 4.207 4.340 0.000 0.000 0.209 143 L C 2.763 179.286 176.870 -0.578 0.000 1.083 143 L CA 1.096 55.628 54.840 -0.513 0.000 0.752 143 L CB -0.568 41.228 42.059 -0.440 0.000 0.899 143 L HN 0.502 nan 8.230 nan 0.000 0.433 144 G N -0.962 107.421 108.800 -0.695 0.000 2.421 144 G HA2 -0.292 3.668 3.960 0.000 0.000 0.216 144 G HA3 -0.292 3.668 3.960 0.000 0.000 0.216 144 G C 1.510 175.953 174.900 -0.762 0.000 1.171 144 G CA 0.503 45.014 45.100 -0.981 0.000 0.775 144 G HN 0.259 nan 8.290 nan 0.000 0.543 145 E N 1.052 120.896 120.200 -0.593 0.000 2.047 145 E HA -0.059 4.291 4.350 0.000 0.000 0.191 145 E C 2.891 179.320 176.600 -0.285 0.000 0.987 145 E CA 1.172 57.478 56.400 -0.158 0.000 0.799 145 E CB -0.425 29.240 29.700 -0.059 0.000 0.752 145 E HN 0.261 nan 8.360 nan 0.000 0.449 146 A N 1.222 123.723 122.820 -0.531 0.000 1.877 146 A HA -0.133 4.187 4.320 0.000 0.000 0.216 146 A C 2.445 179.629 177.584 -0.666 0.000 1.186 146 A CA 1.422 52.911 52.037 -0.914 0.000 0.620 146 A CB -0.736 17.288 19.000 -1.628 0.000 0.822 146 A HN 0.305 nan 8.150 nan 0.000 0.443 147 L N -0.767 120.127 121.223 -0.548 0.000 2.395 147 L HA 0.010 4.350 4.340 0.000 0.000 0.218 147 L C 2.644 179.385 176.870 -0.215 0.000 1.130 147 L CA 0.551 55.171 54.840 -0.367 0.000 0.826 147 L CB -0.608 41.224 42.059 -0.379 0.000 0.941 147 L HN 0.486 nan 8.230 nan 0.000 0.451 148 G N -0.251 108.438 108.800 -0.186 0.000 2.408 148 G HA2 0.114 4.074 3.960 0.000 0.000 0.217 148 G HA3 0.114 4.074 3.960 0.000 0.000 0.217 148 G C 1.288 176.156 174.900 -0.053 0.000 1.150 148 G CA 0.775 45.830 45.100 -0.075 0.000 0.776 148 G HN 0.495 nan 8.290 nan 0.000 0.542 149 G N 0.636 109.400 108.800 -0.061 0.000 2.620 149 G HA2 -0.421 3.539 3.960 0.000 0.000 0.315 149 G HA3 -0.421 3.539 3.960 0.000 0.000 0.315 149 G C 1.268 176.173 174.900 0.008 0.000 1.179 149 G CA 1.077 46.170 45.100 -0.011 0.000 0.971 149 G HN 0.525 nan 8.290 nan 0.000 0.544 150 K N 1.439 121.846 120.400 0.012 0.000 2.296 150 K HA 0.106 4.426 4.320 0.000 0.000 0.200 150 K C 0.156 176.763 176.600 0.012 0.000 1.048 150 K CA 0.981 57.277 56.287 0.016 0.000 0.966 150 K CB 0.001 32.513 32.500 0.021 0.000 0.754 150 K HN 0.484 nan 8.250 nan 0.000 0.466 151 D N 1.479 121.882 120.400 0.005 0.000 2.193 151 D HA 0.123 4.763 4.640 0.000 0.000 0.249 151 D C -0.291 176.010 176.300 0.002 0.000 1.034 151 D CA -0.240 53.764 54.000 0.006 0.000 0.902 151 D CB 1.233 42.032 40.800 -0.001 0.000 1.182 151 D HN -0.113 nan 8.370 nan 0.000 0.436 152 K N 0.908 121.295 120.400 -0.021 0.000 2.414 152 K HA 0.097 4.417 4.320 0.000 0.000 0.272 152 K C -0.155 176.396 176.600 -0.082 0.000 0.993 152 K CA -0.101 56.132 56.287 -0.090 0.000 0.964 152 K CB 0.370 32.779 32.500 -0.152 0.000 0.925 152 K HN 0.437 nan 8.250 nan 0.000 0.487 153 Y N -1.016 119.206 120.300 -0.131 0.000 2.419 153 Y HA 0.610 5.160 4.550 0.000 0.000 0.328 153 Y C -0.422 175.346 175.900 -0.219 0.000 1.162 153 Y CA -1.438 56.561 58.100 -0.168 0.000 1.174 153 Y CB 0.926 39.292 38.460 -0.155 0.000 1.228 153 Y HN 0.478 nan 8.280 nan 0.000 0.473 154 A N 1.820 124.565 122.820 -0.124 0.000 2.309 154 A HA 0.627 4.947 4.320 0.000 0.000 0.298 154 A C -0.533 177.040 177.584 -0.019 0.000 1.165 154 A CA -0.598 51.299 52.037 -0.233 0.000 0.821 154 A CB 0.133 18.940 19.000 -0.322 0.000 1.102 154 A HN 0.805 nan 8.150 nan 0.000 0.500 155 T N 2.352 116.873 114.554 -0.055 0.000 2.809 155 T HA 0.459 4.809 4.350 0.000 0.000 0.296 155 T C -0.540 174.154 174.700 -0.011 0.000 1.015 155 T CA -0.247 61.870 62.100 0.030 0.000 0.954 155 T CB 0.902 69.838 68.868 0.112 0.000 0.950 155 T HN 0.387 nan 8.240 nan 0.000 0.450 156 V N 5.135 125.055 119.914 0.010 0.000 2.370 156 V HA 0.458 4.578 4.120 0.000 0.000 0.279 156 V C 0.310 176.466 176.094 0.104 0.000 1.029 156 V CA -0.765 61.558 62.300 0.039 0.000 0.870 156 V CB 1.064 32.903 31.823 0.028 0.000 0.984 156 V HN 0.691 nan 8.190 nan 0.000 0.451 157 R N 4.078 124.600 120.500 0.036 0.000 2.393 157 R HA 0.671 5.011 4.340 0.000 0.000 0.310 157 R C -1.392 175.011 176.300 0.172 0.000 0.968 157 R CA -0.468 55.580 56.100 -0.086 0.000 0.867 157 R CB 1.904 31.783 30.300 -0.702 0.000 1.124 157 R HN 0.598 nan 8.270 nan 0.000 0.450 158 F N 0.617 120.658 119.950 0.152 0.000 2.605 158 F HA 0.366 4.893 4.527 -0.000 0.000 0.320 158 F C 0.232 176.111 175.800 0.131 0.000 1.159 158 F CA -0.390 57.644 58.000 0.057 0.000 0.999 158 F CB 1.994 40.735 39.000 -0.433 0.000 1.258 158 F HN 0.711 nan 8.300 nan 0.000 0.464 159 G N 3.950 112.422 108.800 -0.546 0.000 2.350 159 G HA2 -0.161 3.799 3.960 0.000 0.000 0.298 159 G HA3 -0.161 3.799 3.960 0.000 0.000 0.298 159 G C -0.631 174.064 174.900 -0.341 0.000 1.037 159 G CA 0.284 45.004 45.100 -0.634 0.000 1.074 159 G HN 0.561 nan 8.290 nan 0.000 0.511 160 E N -0.221 119.753 120.200 -0.376 0.000 2.266 160 E HA 0.361 4.711 4.350 0.000 0.000 0.268 160 E C -2.317 174.003 176.600 -0.466 0.000 0.879 160 E CA -2.109 53.965 56.400 -0.542 0.000 0.762 160 E CB 2.303 31.430 29.700 -0.956 0.000 1.199 160 E HN 0.081 nan 8.360 nan 0.000 0.422 161 P HA 0.176 nan 4.420 nan 0.000 0.232 161 P C -0.450 176.740 177.300 -0.184 0.000 1.738 161 P CA 0.290 63.275 63.100 -0.192 0.000 0.948 161 P CB -0.099 31.521 31.700 -0.134 0.000 1.943 162 L N -0.395 120.684 121.223 -0.241 0.000 2.309 162 L HA 0.446 4.786 4.340 0.000 0.000 0.261 162 L C 0.721 177.630 176.870 0.064 0.000 1.021 162 L CA -1.237 53.532 54.840 -0.118 0.000 0.823 162 L CB 1.925 43.861 42.059 -0.204 0.000 1.366 162 L HN -0.070 nan 8.230 nan 0.000 0.423 163 S N -0.052 115.709 115.700 0.102 0.000 2.533 163 S HA 0.386 4.856 4.470 0.000 0.000 0.282 163 S C 0.958 175.666 174.600 0.181 0.000 1.304 163 S CA 0.336 58.603 58.200 0.112 0.000 1.063 163 S CB 0.737 63.976 63.200 0.065 0.000 0.881 163 S HN 1.139 nan 8.310 nan 0.000 0.493 164 G N 2.089 110.969 108.800 0.133 0.000 2.179 164 G HA2 -0.266 3.694 3.960 0.000 0.000 0.260 164 G HA3 -0.266 3.694 3.960 0.000 0.000 0.260 164 G C -0.157 174.790 174.900 0.078 0.000 0.977 164 G CA 0.208 45.359 45.100 0.085 0.000 0.641 164 G HN 0.823 nan 8.290 nan 0.000 0.533 165 Y N 1.144 121.454 120.300 0.017 0.000 2.393 165 Y HA 0.382 4.932 4.550 -0.000 0.000 0.338 165 Y C 0.982 176.899 175.900 0.028 0.000 1.029 165 Y CA -0.157 57.957 58.100 0.022 0.000 1.239 165 Y CB 0.631 39.081 38.460 -0.017 0.000 1.170 165 Y HN 0.325 nan 8.280 nan 0.000 0.515 166 N N 1.223 120.017 118.700 0.156 0.000 2.454 166 N HA -0.024 4.716 4.740 0.000 0.000 0.254 166 N C 0.530 176.149 175.510 0.182 0.000 1.228 166 N CA 0.765 53.930 53.050 0.191 0.000 0.900 166 N CB 0.731 39.361 38.487 0.238 0.000 1.089 166 N HN 0.702 nan 8.380 nan 0.000 0.449 167 T N -1.817 112.815 114.554 0.131 0.000 3.058 167 T HA 0.128 4.478 4.350 0.000 0.000 0.278 167 T C -0.094 174.755 174.700 0.247 0.000 0.974 167 T CA -0.514 61.556 62.100 -0.050 0.000 0.893 167 T CB -0.163 68.637 68.868 -0.114 0.000 1.138 167 T HN 0.466 nan 8.240 nan 0.000 0.529 168 D N 0.810 121.427 120.400 0.362 0.000 2.295 168 D HA 0.202 4.842 4.640 0.000 0.000 0.248 168 D C 0.391 176.984 176.300 0.487 0.000 1.154 168 D CA -0.748 53.471 54.000 0.365 0.000 0.857 168 D CB 0.963 41.903 40.800 0.234 0.000 1.117 168 D HN 0.081 nan 8.370 nan 0.000 0.468 169 F N 4.881 125.025 119.950 0.323 0.000 2.134 169 F HA -0.201 4.326 4.527 0.000 0.000 0.299 169 F C 1.715 177.598 175.800 0.138 0.000 1.097 169 F CA 1.193 59.301 58.000 0.181 0.000 1.264 169 F CB 0.086 39.189 39.000 0.172 0.000 1.001 169 F HN 0.359 nan 8.300 nan 0.000 0.479 170 N N 0.281 119.175 118.700 0.322 0.000 2.205 170 N HA -0.157 4.583 4.740 0.000 0.000 0.186 170 N C 1.934 177.496 175.510 0.086 0.000 1.015 170 N CA 1.506 54.678 53.050 0.203 0.000 0.862 170 N CB -0.621 38.002 38.487 0.227 0.000 0.986 170 N HN 0.245 nan 8.380 nan 0.000 0.429 171 V N 0.535 120.511 119.914 0.104 0.000 2.548 171 V HA -0.135 3.986 4.120 0.000 0.000 0.249 171 V C 1.894 177.992 176.094 0.007 0.000 1.055 171 V CA 0.830 63.177 62.300 0.077 0.000 1.065 171 V CB -0.610 31.287 31.823 0.123 0.000 0.681 171 V HN 0.144 nan 8.190 nan 0.000 0.462 172 F N 1.855 121.630 119.950 -0.291 0.000 2.075 172 F HA -0.195 4.332 4.527 -0.000 0.000 0.297 172 F C 2.303 177.811 175.800 -0.486 0.000 1.113 172 F CA 2.215 59.894 58.000 -0.535 0.000 1.218 172 F CB -0.572 37.705 39.000 -1.205 0.000 0.984 172 F HN 0.116 nan 8.300 nan 0.000 0.472 173 V N -1.806 117.734 119.914 -0.623 0.000 2.515 173 V HA -0.228 3.892 4.120 0.000 0.000 0.250 173 V C 2.255 178.142 176.094 -0.345 0.000 1.058 173 V CA 2.155 64.125 62.300 -0.550 0.000 1.064 173 V CB -1.076 30.558 31.823 -0.316 0.000 0.675 173 V HN 0.434 nan 8.190 nan 0.000 0.461 174 D N 0.714 121.014 120.400 -0.167 0.000 2.097 174 D HA -0.236 4.404 4.640 0.000 0.000 0.195 174 D C 1.776 177.934 176.300 -0.236 0.000 0.989 174 D CA 1.955 55.912 54.000 -0.071 0.000 0.827 174 D CB -0.034 40.815 40.800 0.081 0.000 0.966 174 D HN 0.485 nan 8.370 nan 0.000 0.456 175 D N 0.570 120.837 120.400 -0.222 0.000 2.092 175 D HA -0.145 4.495 4.640 0.000 0.000 0.193 175 D C 2.296 178.410 176.300 -0.311 0.000 0.994 175 D CA 0.662 54.531 54.000 -0.218 0.000 0.828 175 D CB -0.477 40.228 40.800 -0.157 0.000 0.963 175 D HN 0.372 nan 8.370 nan 0.000 0.450 176 I N 1.042 121.324 120.570 -0.479 0.000 2.163 176 I HA -0.294 3.876 4.170 0.000 0.000 0.243 176 I C 2.490 178.378 176.117 -0.381 0.000 1.085 176 I CA 1.201 62.219 61.300 -0.471 0.000 1.347 176 I CB -0.322 37.277 38.000 -0.668 0.000 1.044 176 I HN -0.059 nan 8.210 nan 0.000 0.408 177 A N 0.821 123.346 122.820 -0.492 0.000 1.877 177 A HA -0.264 4.056 4.320 0.000 0.000 0.216 177 A C 2.442 179.724 177.584 -0.502 0.000 1.186 177 A CA 1.964 53.638 52.037 -0.604 0.000 0.620 177 A CB -0.719 17.645 19.000 -1.060 0.000 0.822 177 A HN 0.365 nan 8.150 nan 0.000 0.443 178 R N -0.366 119.846 120.500 -0.480 0.000 2.091 178 R HA -0.138 4.202 4.340 0.000 0.000 0.238 178 R C 2.277 178.525 176.300 -0.086 0.000 1.136 178 R CA 1.621 57.568 56.100 -0.256 0.000 0.959 178 R CB -0.449 29.744 30.300 -0.178 0.000 0.856 178 R HN 0.444 nan 8.270 nan 0.000 0.437 179 A N 0.754 123.531 122.820 -0.071 0.000 1.877 179 A HA -0.181 4.139 4.320 0.000 0.000 0.216 179 A C 2.204 179.850 177.584 0.104 0.000 1.186 179 A CA 1.731 53.806 52.037 0.063 0.000 0.620 179 A CB -0.466 18.521 19.000 -0.022 0.000 0.822 179 A HN 0.398 nan 8.150 nan 0.000 0.443 180 M N -0.927 118.692 119.600 0.031 0.000 2.374 180 M HA 0.015 4.495 4.480 0.000 0.000 0.264 180 M C 1.724 178.175 176.300 0.251 0.000 1.067 180 M CA 0.887 56.276 55.300 0.148 0.000 1.103 180 M CB -0.213 32.453 32.600 0.110 0.000 1.402 180 M HN 0.351 nan 8.290 nan 0.000 0.444 181 L N -0.921 120.380 121.223 0.131 0.000 2.375 181 L HA -0.082 4.258 4.340 0.000 0.000 0.215 181 L C 1.724 178.623 176.870 0.047 0.000 1.108 181 L CA 0.887 55.813 54.840 0.143 0.000 0.830 181 L CB 0.061 42.146 42.059 0.043 0.000 0.959 181 L HN 0.325 nan 8.230 nan 0.000 0.457 182 Q N -1.920 117.866 119.800 -0.023 0.000 2.140 182 Q HA 0.246 4.586 4.340 0.000 0.000 0.227 182 Q C -0.646 175.001 176.000 -0.589 0.000 0.798 182 Q CA -0.025 55.606 55.803 -0.287 0.000 0.987 182 Q CB 1.295 29.785 28.738 -0.415 0.000 1.161 182 Q HN 0.390 nan 8.270 nan 0.000 0.480 183 H N -0.974 118.255 119.070 0.264 0.000 3.046 183 H HA 0.259 4.815 4.556 0.000 0.000 0.361 183 H C -0.165 175.080 175.328 -0.138 0.000 1.235 183 H CA -0.505 55.603 56.048 0.100 0.000 1.146 183 H CB 1.775 31.539 29.762 0.003 0.000 1.859 183 H HN -0.064 nan 8.280 nan 0.000 0.548 184 R N 1.017 121.164 120.500 -0.587 0.000 2.189 184 R HA 0.183 4.523 4.340 0.000 0.000 0.203 184 R C -0.482 175.628 176.300 -0.315 0.000 1.012 184 R CA 0.517 56.067 56.100 -0.918 0.000 1.015 184 R CB 0.609 30.054 30.300 -1.424 0.000 0.938 184 R HN 0.223 nan 8.270 nan 0.000 0.472 185 V N 2.341 122.150 119.914 -0.175 0.000 2.407 185 V HA 0.405 4.525 4.120 0.000 0.000 0.291 185 V C -0.590 175.486 176.094 -0.031 0.000 1.018 185 V CA -0.657 61.581 62.300 -0.104 0.000 0.842 185 V CB 1.613 33.372 31.823 -0.106 0.000 0.996 185 V HN 0.090 nan 8.190 nan 0.000 0.426 186 I N 4.530 125.071 120.570 -0.048 0.000 2.569 186 I HA 0.588 4.758 4.170 0.000 0.000 0.296 186 I C -0.593 175.480 176.117 -0.073 0.000 1.028 186 I CA -0.850 60.433 61.300 -0.029 0.000 1.082 186 I CB 2.433 40.419 38.000 -0.023 0.000 1.264 186 I HN 0.275 nan 8.210 nan 0.000 0.429 187 V N 6.712 126.592 119.914 -0.056 0.000 2.448 187 V HA 0.482 4.602 4.120 0.000 0.000 0.295 187 V C -0.257 175.805 176.094 -0.054 0.000 1.025 187 V CA -0.473 61.749 62.300 -0.130 0.000 0.859 187 V CB 1.936 33.595 31.823 -0.273 0.000 0.988 187 V HN 0.440 nan 8.190 nan 0.000 0.431 188 I N 4.166 124.722 120.570 -0.023 0.000 2.355 188 I HA 0.436 4.606 4.170 0.000 0.000 0.288 188 I C -0.955 175.216 176.117 0.089 0.000 0.999 188 I CA -0.259 61.093 61.300 0.086 0.000 1.163 188 I CB 1.689 39.785 38.000 0.160 0.000 1.316 188 I HN 0.507 nan 8.210 nan 0.000 0.454 189 D N 5.461 125.947 120.400 0.144 0.000 2.440 189 D HA 0.448 5.088 4.640 0.000 0.000 0.252 189 D C -0.794 175.684 176.300 0.298 0.000 1.180 189 D CA -0.053 54.059 54.000 0.186 0.000 0.894 189 D CB 1.200 42.127 40.800 0.211 0.000 1.111 189 D HN 0.559 nan 8.370 nan 0.000 0.544 190 S N 1.925 117.762 115.700 0.228 0.000 2.638 190 S HA 0.416 4.886 4.470 0.000 0.000 0.274 190 S C 0.718 175.405 174.600 0.146 0.000 1.157 190 S CA -0.842 57.448 58.200 0.150 0.000 0.826 190 S CB 0.918 64.175 63.200 0.095 0.000 1.139 190 S HN 0.245 nan 8.310 nan 0.000 0.474 191 L N 1.399 122.701 121.223 0.133 0.000 2.552 191 L HA 0.145 4.485 4.340 0.000 0.000 0.227 191 L C 2.651 179.596 176.870 0.124 0.000 1.146 191 L CA 0.468 55.395 54.840 0.145 0.000 0.858 191 L CB -0.437 41.707 42.059 0.141 0.000 0.969 191 L HN 0.887 nan 8.230 nan 0.000 0.451 192 K N 1.147 121.595 120.400 0.080 0.000 2.077 192 K HA -0.288 4.032 4.320 0.000 0.000 0.213 192 K C 1.520 178.147 176.600 0.045 0.000 1.051 192 K CA 2.254 58.568 56.287 0.045 0.000 0.929 192 K CB -0.101 32.402 32.500 0.006 0.000 0.715 192 K HN 0.311 nan 8.250 nan 0.000 0.451 193 N N 0.676 119.397 118.700 0.034 0.000 2.331 193 N HA -0.111 4.629 4.740 0.000 0.000 0.180 193 N C 1.712 177.341 175.510 0.197 0.000 1.019 193 N CA 1.218 54.295 53.050 0.044 0.000 0.881 193 N CB -0.192 38.188 38.487 -0.179 0.000 0.972 193 N HN 0.353 nan 8.380 nan 0.000 0.435 194 V N -0.984 119.098 119.914 0.280 0.000 2.515 194 V HA 0.016 4.137 4.120 0.000 0.000 0.250 194 V C 1.201 177.399 176.094 0.173 0.000 1.058 194 V CA 0.818 63.295 62.300 0.295 0.000 1.064 194 V CB -0.282 31.757 31.823 0.360 0.000 0.675 194 V HN 0.013 nan 8.190 nan 0.000 0.461 208 S N 3.130 118.793 115.700 -0.062 0.000 2.593 208 S HA 0.434 4.904 4.470 0.000 0.000 0.269 208 S C 0.812 175.374 174.600 -0.063 0.000 1.334 208 S CA -0.436 57.697 58.200 -0.111 0.000 1.015 208 S CB 1.590 64.647 63.200 -0.238 0.000 0.912 208 S HN 0.852 nan 8.310 nan 0.000 0.541 209 R N 1.336 121.800 120.500 -0.059 0.000 2.115 209 R HA -0.005 4.335 4.340 0.000 0.000 0.230 209 R C 2.390 178.728 176.300 0.064 0.000 1.111 209 R CA 1.257 57.367 56.100 0.017 0.000 0.976 209 R CB -0.896 29.398 30.300 -0.010 0.000 0.870 209 R HN 0.861 nan 8.270 nan 0.000 0.445 210 G N 0.456 109.223 108.800 -0.055 0.000 2.430 210 G HA2 -0.149 3.811 3.960 0.000 0.000 0.216 210 G HA3 -0.149 3.811 3.960 0.000 0.000 0.216 210 G C 1.511 176.431 174.900 0.033 0.000 1.146 210 G CA 0.558 45.657 45.100 -0.002 0.000 0.793 210 G HN 0.358 nan 8.290 nan 0.000 0.537 211 A N 0.697 123.381 122.820 -0.228 0.000 1.877 211 A HA 0.049 4.369 4.320 0.000 0.000 0.216 211 A C 2.142 179.823 177.584 0.162 0.000 1.186 211 A CA 1.531 53.577 52.037 0.014 0.000 0.620 211 A CB -0.585 18.369 19.000 -0.077 0.000 0.822 211 A HN 0.426 nan 8.150 nan 0.000 0.443 212 F N 1.118 121.073 119.950 0.008 0.000 2.234 212 F HA -0.145 4.382 4.527 0.000 0.000 0.299 212 F C 1.547 177.377 175.800 0.049 0.000 1.087 212 F CA 1.923 59.940 58.000 0.029 0.000 1.340 212 F CB -0.121 38.881 39.000 0.004 0.000 1.031 212 F HN 0.218 nan 8.300 nan 0.000 0.500 213 D N 0.380 120.833 120.400 0.089 0.000 2.144 213 D HA -0.141 4.499 4.640 0.000 0.000 0.200 213 D C 2.184 178.470 176.300 -0.023 0.000 0.978 213 D CA 1.014 55.022 54.000 0.012 0.000 0.833 213 D CB -0.455 40.412 40.800 0.112 0.000 0.961 213 D HN 0.308 nan 8.370 nan 0.000 0.470 214 L N 0.487 121.752 121.223 0.071 0.000 1.994 214 L HA -0.136 4.204 4.340 0.000 0.000 0.208 214 L C 1.949 178.815 176.870 -0.006 0.000 1.071 214 L CA 1.335 56.218 54.840 0.072 0.000 0.745 214 L CB -0.529 41.659 42.059 0.215 0.000 0.892 214 L HN 0.023 nan 8.230 nan 0.000 0.431 215 L N -0.826 120.379 121.223 -0.029 0.000 2.187 215 L HA -0.176 4.164 4.340 0.000 0.000 0.213 215 L C 2.489 179.271 176.870 -0.145 0.000 1.100 215 L CA 1.574 56.370 54.840 -0.074 0.000 0.765 215 L CB -1.723 40.289 42.059 -0.078 0.000 0.904 215 L HN 0.340 nan 8.230 nan 0.000 0.437 216 S N -0.610 114.948 115.700 -0.237 0.000 2.414 216 S HA -0.076 4.394 4.470 0.000 0.000 0.227 216 S C 1.300 175.840 174.600 -0.100 0.000 1.022 216 S CA 0.904 58.969 58.200 -0.225 0.000 0.958 216 S CB 0.136 63.137 63.200 -0.331 0.000 0.797 216 S HN 0.475 nan 8.310 nan 0.000 0.493 217 D N 0.639 120.996 120.400 -0.072 0.000 2.431 217 D HA 0.223 4.863 4.640 0.000 0.000 0.227 217 D C 1.682 177.966 176.300 -0.027 0.000 1.030 217 D CA 0.009 53.988 54.000 -0.035 0.000 0.897 217 D CB -0.302 40.477 40.800 -0.035 0.000 1.058 217 D HN 0.244 nan 8.370 nan 0.000 0.500 218 I N 1.493 122.041 120.570 -0.037 0.000 2.208 218 I HA -0.188 3.982 4.170 0.000 0.000 0.245 218 I C 2.123 178.238 176.117 -0.004 0.000 1.097 218 I CA 1.656 62.934 61.300 -0.036 0.000 1.363 218 I CB -0.098 37.877 38.000 -0.043 0.000 1.051 218 I HN 0.014 nan 8.210 nan 0.000 0.413 219 G N -0.013 108.784 108.800 -0.004 0.000 2.459 219 G HA2 -0.316 3.644 3.960 0.000 0.000 0.217 219 G HA3 -0.316 3.644 3.960 0.000 0.000 0.217 219 G C 1.724 176.640 174.900 0.026 0.000 1.183 219 G CA 0.799 45.901 45.100 0.004 0.000 0.776 219 G HN 0.570 nan 8.290 nan 0.000 0.552 220 A N 0.295 123.138 122.820 0.039 0.000 1.930 220 A HA 0.081 4.401 4.320 0.000 0.000 0.217 220 A C 2.485 180.168 177.584 0.164 0.000 1.175 220 A CA 1.798 53.882 52.037 0.078 0.000 0.627 220 A CB -0.341 18.708 19.000 0.080 0.000 0.815 220 A HN 0.396 nan 8.150 nan 0.000 0.443 221 M N -0.438 119.265 119.600 0.172 0.000 2.080 221 M HA -0.171 4.309 4.480 0.000 0.000 0.260 221 M C 2.544 179.109 176.300 0.442 0.000 1.068 221 M CA 1.670 57.171 55.300 0.336 0.000 1.109 221 M CB -0.417 32.208 32.600 0.041 0.000 1.342 221 M HN 0.473 nan 8.290 nan 0.000 0.405 222 A N 0.236 123.184 122.820 0.212 0.000 1.855 222 A HA -0.022 4.298 4.320 0.000 0.000 0.215 222 A C 2.388 180.031 177.584 0.099 0.000 1.191 222 A CA 1.830 53.966 52.037 0.164 0.000 0.613 222 A CB -1.164 17.881 19.000 0.074 0.000 0.829 222 A HN 0.485 nan 8.150 nan 0.000 0.442 223 A N -0.405 122.432 122.820 0.028 0.000 1.917 223 A HA -0.151 4.169 4.320 0.000 0.000 0.219 223 A C 2.434 179.918 177.584 -0.166 0.000 1.182 223 A CA 2.371 54.349 52.037 -0.098 0.000 0.633 223 A CB -0.918 18.023 19.000 -0.097 0.000 0.819 223 A HN 0.472 nan 8.150 nan 0.000 0.448 224 S N -1.143 114.568 115.700 0.018 0.000 2.387 224 S HA -0.095 4.375 4.470 0.000 0.000 0.226 224 S C 2.050 176.702 174.600 0.086 0.000 1.026 224 S CA 1.430 59.674 58.200 0.074 0.000 0.972 224 S CB -0.231 63.058 63.200 0.148 0.000 0.814 224 S HN 0.629 nan 8.310 nan 0.000 0.477 225 R N 1.180 121.712 120.500 0.053 0.000 2.153 225 R HA 0.097 4.437 4.340 0.000 0.000 0.218 225 R C 1.276 177.733 176.300 0.262 0.000 1.072 225 R CA 1.144 57.273 56.100 0.049 0.000 0.990 225 R CB -0.625 29.794 30.300 0.197 0.000 0.889 225 R HN 0.384 nan 8.270 nan 0.000 0.452 226 G N -0.423 108.461 108.800 0.139 0.000 2.137 226 G HA2 -0.281 3.679 3.960 0.000 0.000 0.237 226 G HA3 -0.281 3.679 3.960 0.000 0.000 0.237 226 G C 0.237 175.285 174.900 0.248 0.000 1.002 226 G CA 0.339 45.522 45.100 0.138 0.000 0.702 226 G HN 0.612 nan 8.290 nan 0.000 0.515 227 C N -1.153 118.277 119.300 0.217 0.000 2.399 227 C HA 0.908 5.368 4.460 0.000 0.000 0.348 227 C C 0.736 175.742 174.990 0.028 0.000 1.183 227 C CA -0.923 58.155 59.018 0.101 0.000 2.023 227 C CB 1.853 29.700 27.740 0.177 0.000 2.361 227 C HN 1.100 nan 8.230 nan 0.000 0.521 228 V N 2.514 122.410 119.914 -0.030 0.000 2.459 228 V HA 0.698 4.818 4.120 0.000 0.000 0.295 228 V C -0.601 175.466 176.094 -0.046 0.000 1.029 228 V CA -0.200 62.079 62.300 -0.036 0.000 0.874 228 V CB 1.706 33.497 31.823 -0.054 0.000 0.985 228 V HN 0.914 nan 8.190 nan 0.000 0.438 229 V N 8.332 128.224 119.914 -0.036 0.000 2.357 229 V HA 0.504 4.624 4.120 0.000 0.000 0.284 229 V C -0.169 175.890 176.094 -0.057 0.000 1.018 229 V CA -0.342 61.932 62.300 -0.045 0.000 0.841 229 V CB 1.436 33.241 31.823 -0.030 0.000 0.991 229 V HN 0.742 nan 8.190 nan 0.000 0.437 230 I N 4.770 125.285 120.570 -0.090 0.000 2.328 230 I HA 0.712 4.882 4.170 0.000 0.000 0.287 230 I C 0.337 176.398 176.117 -0.093 0.000 1.012 230 I CA -0.162 61.069 61.300 -0.114 0.000 1.195 230 I CB 1.458 39.341 38.000 -0.196 0.000 1.350 230 I HN 0.647 nan 8.210 nan 0.000 0.464 231 A N 4.399 127.189 122.820 -0.050 0.000 2.343 231 A HA 0.652 4.972 4.320 0.000 0.000 0.316 231 A C -0.177 177.406 177.584 -0.001 0.000 1.104 231 A CA -0.548 51.486 52.037 -0.005 0.000 0.768 231 A CB 1.587 20.612 19.000 0.041 0.000 1.213 231 A HN 0.558 nan 8.150 nan 0.000 0.456 232 S N 0.872 116.580 115.700 0.014 0.000 2.549 232 S HA 0.433 4.903 4.470 0.000 0.000 0.283 232 S C -0.587 174.046 174.600 0.054 0.000 1.320 232 S CA 0.039 58.257 58.200 0.030 0.000 1.058 232 S CB 0.111 63.338 63.200 0.045 0.000 0.882 232 S HN 1.015 nan 8.310 nan 0.000 0.498 233 L N 6.202 127.461 121.223 0.060 0.000 2.514 233 L HA 0.434 4.774 4.340 0.000 0.000 0.257 233 L C -0.890 176.021 176.870 0.067 0.000 1.101 233 L CA -0.171 54.706 54.840 0.063 0.000 0.911 233 L CB 1.050 43.144 42.059 0.059 0.000 1.162 233 L HN 0.620 nan 8.230 nan 0.000 0.477 234 N N 5.230 123.967 118.700 0.061 0.000 2.431 234 N HA 0.206 4.946 4.740 0.000 0.000 0.265 234 N C -2.278 173.258 175.510 0.042 0.000 1.184 234 N CA -0.891 52.191 53.050 0.054 0.000 0.943 234 N CB 0.951 39.463 38.487 0.042 0.000 1.080 234 N HN 0.364 nan 8.380 nan 0.000 0.477 235 P HA -0.002 nan 4.420 nan 0.000 0.264 235 P C 0.572 177.886 177.300 0.023 0.000 1.236 235 P CA 0.011 63.129 63.100 0.031 0.000 0.811 235 P CB 0.312 32.028 31.700 0.027 0.000 0.840 236 T N 1.278 115.845 114.554 0.021 0.000 3.308 236 T HA 0.041 4.391 4.350 0.000 0.000 0.255 236 T C 0.873 175.579 174.700 0.010 0.000 1.162 236 T CA 0.696 62.804 62.100 0.014 0.000 1.031 236 T CB -0.096 68.779 68.868 0.012 0.000 0.973 236 T HN 0.323 nan 8.240 nan 0.000 0.544 237 S N 0.755 116.462 115.700 0.012 0.000 2.626 237 S HA 0.433 4.903 4.470 0.000 0.000 0.243 237 S C 0.400 175.004 174.600 0.006 0.000 1.116 237 S CA -0.846 57.359 58.200 0.009 0.000 1.089 237 S CB 0.223 63.429 63.200 0.011 0.000 1.180 237 S HN 0.458 nan 8.310 nan 0.000 0.523 238 N N 1.124 119.827 118.700 0.005 0.000 2.431 238 N HA 0.283 5.023 4.740 0.000 0.000 0.289 238 N C -0.011 175.499 175.510 0.000 0.000 1.277 238 N CA -0.345 52.706 53.050 0.002 0.000 0.972 238 N CB 0.111 38.599 38.487 0.001 0.000 1.143 238 N HN 0.401 nan 8.380 nan 0.000 0.578 239 D N -1.108 119.291 120.400 -0.002 0.000 2.305 239 D HA 0.051 4.691 4.640 0.000 0.000 0.206 239 D C -0.827 175.470 176.300 -0.005 0.000 0.974 239 D CA 0.766 54.763 54.000 -0.004 0.000 0.871 239 D CB 0.154 40.950 40.800 -0.006 0.000 0.947 239 D HN 0.376 nan 8.370 nan 0.000 0.516 240 D N 0.007 120.405 120.400 -0.003 0.000 2.256 240 D HA 0.198 4.838 4.640 0.000 0.000 0.240 240 D C 0.668 176.967 176.300 -0.001 0.000 1.062 240 D CA -0.337 53.661 54.000 -0.003 0.000 0.832 240 D CB 1.493 42.291 40.800 -0.003 0.000 1.135 240 D HN 0.063 nan 8.370 nan 0.000 0.484 241 C N 1.871 121.170 119.300 -0.002 0.000 0.168 241 C HA -0.331 4.129 4.460 0.000 0.000 0.017 241 C C 1.675 176.667 174.990 0.003 0.000 0.171 241 C CA 0.608 59.626 59.018 0.001 0.000 0.499 241 C CB -1.424 26.317 27.740 0.002 0.000 3.212 241 C HN 0.973 nan 8.230 nan 0.000 1.118 242 I N -1.792 118.782 120.570 0.007 0.000 4.048 242 I HA -0.300 3.870 4.170 0.000 0.000 0.269 242 I C 1.003 177.127 176.117 0.012 0.000 1.179 242 I CA 1.246 62.553 61.300 0.011 0.000 1.565 242 I CB -1.954 36.052 38.000 0.011 0.000 1.894 242 I HN 1.016 nan 8.210 nan 0.000 0.403 243 V N -3.298 116.621 119.914 0.009 0.000 3.633 243 V HA 0.226 4.346 4.120 0.000 0.000 0.283 243 V C 1.637 177.737 176.094 0.010 0.000 1.305 243 V CA 0.977 63.283 62.300 0.009 0.000 1.153 243 V CB 0.119 31.943 31.823 0.001 0.000 0.950 243 V HN 0.414 nan 8.190 nan 0.000 0.432 244 E N -0.236 119.970 120.200 0.010 0.000 2.500 244 E HA 0.291 4.641 4.350 0.000 0.000 0.217 244 E C 1.372 177.979 176.600 0.013 0.000 0.848 244 E CA 0.258 56.664 56.400 0.009 0.000 1.217 244 E CB 0.812 30.515 29.700 0.005 0.000 1.217 244 E HN 0.534 nan 8.360 nan 0.000 0.573 245 L N 0.139 121.371 121.223 0.015 0.000 2.515 245 L HA 0.118 4.458 4.340 0.000 0.000 0.223 245 L C 2.043 178.928 176.870 0.024 0.000 1.079 245 L CA 0.495 55.346 54.840 0.018 0.000 0.857 245 L CB 0.323 42.392 42.059 0.016 0.000 1.050 245 L HN -0.097 nan 8.230 nan 0.000 0.476 246 V N -0.486 119.443 119.914 0.025 0.000 2.649 246 V HA -0.151 3.969 4.120 0.000 0.000 0.248 246 V C 2.365 178.478 176.094 0.031 0.000 1.054 246 V CA 1.119 63.437 62.300 0.031 0.000 1.073 246 V CB -0.156 31.686 31.823 0.032 0.000 0.699 246 V HN 0.377 nan 8.190 nan 0.000 0.463 247 K N 0.067 120.483 120.400 0.026 0.000 2.442 247 K HA -0.123 4.197 4.320 0.000 0.000 0.198 247 K C 1.702 178.314 176.600 0.020 0.000 1.042 247 K CA 1.176 57.477 56.287 0.024 0.000 0.958 247 K CB 0.068 32.580 32.500 0.020 0.000 0.766 247 K HN 0.503 nan 8.250 nan 0.000 0.474 248 E N -1.169 119.043 120.200 0.020 0.000 2.481 248 E HA 0.084 4.434 4.350 0.000 0.000 0.198 248 E C 0.918 177.532 176.600 0.024 0.000 1.027 248 E CA 0.097 56.509 56.400 0.019 0.000 0.900 248 E CB 0.646 30.357 29.700 0.018 0.000 0.993 248 E HN 0.333 nan 8.360 nan 0.000 0.482 249 A N 0.205 123.043 122.820 0.029 0.000 2.238 249 A HA 0.084 4.404 4.320 0.000 0.000 0.210 249 A C 1.809 179.407 177.584 0.024 0.000 1.179 249 A CA 0.327 52.384 52.037 0.032 0.000 0.827 249 A CB 0.246 19.273 19.000 0.046 0.000 0.856 249 A HN 0.058 nan 8.150 nan 0.000 0.488 250 S N -0.404 115.309 115.700 0.022 0.000 2.346 250 S HA 0.033 4.503 4.470 0.000 0.000 0.204 250 S C 1.846 176.451 174.600 0.008 0.000 1.008 250 S CA 0.445 58.655 58.200 0.018 0.000 0.925 250 S CB -0.480 62.734 63.200 0.023 0.000 0.903 250 S HN 0.565 nan 8.310 nan 0.000 0.537 251 R N 1.371 121.875 120.500 0.007 0.000 2.226 251 R HA -0.147 4.193 4.340 0.000 0.000 0.246 251 R C 2.412 178.709 176.300 -0.004 0.000 1.161 251 R CA 1.437 57.536 56.100 -0.002 0.000 0.997 251 R CB -0.342 29.957 30.300 -0.001 0.000 0.870 251 R HN 0.475 nan 8.270 nan 0.000 0.465 252 S N 0.220 115.920 115.700 0.001 0.000 2.345 252 S HA -0.050 4.420 4.470 0.000 0.000 0.219 252 S C 1.321 175.915 174.600 -0.009 0.000 1.031 252 S CA 0.972 59.171 58.200 -0.001 0.000 0.984 252 S CB 0.004 63.208 63.200 0.007 0.000 0.874 252 S HN 0.377 nan 8.310 nan 0.000 0.451 253 N N 1.338 120.031 118.700 -0.012 0.000 2.322 253 N HA 0.293 5.033 4.740 0.000 0.000 0.194 253 N C -0.591 174.909 175.510 -0.017 0.000 1.126 253 N CA 0.085 53.123 53.050 -0.021 0.000 0.845 253 N CB 0.478 38.946 38.487 -0.031 0.000 0.976 253 N HN 0.266 nan 8.380 nan 0.000 0.475 254 S N -0.757 114.934 115.700 -0.015 0.000 2.509 254 S HA 0.302 4.772 4.470 0.000 0.000 0.297 254 S C 1.121 175.704 174.600 -0.028 0.000 1.118 254 S CA -0.566 57.623 58.200 -0.017 0.000 1.074 254 S CB 2.121 65.313 63.200 -0.012 0.000 1.038 254 S HN 0.135 nan 8.310 nan 0.000 0.498 255 T N 1.568 116.103 114.554 -0.032 0.000 2.894 255 T HA 0.125 4.475 4.350 0.000 0.000 0.258 255 T C 0.478 175.144 174.700 -0.057 0.000 1.043 255 T CA 0.500 62.571 62.100 -0.049 0.000 1.141 255 T CB 0.118 68.957 68.868 -0.048 0.000 0.873 255 T HN 0.464 nan 8.240 nan 0.000 0.449 256 S N 0.396 116.075 115.700 -0.037 0.000 2.570 256 S HA 0.727 5.197 4.470 0.000 0.000 0.286 256 S C -1.530 173.055 174.600 -0.025 0.000 1.099 256 S CA -0.760 57.417 58.200 -0.037 0.000 0.913 256 S CB 2.404 65.598 63.200 -0.010 0.000 1.085 256 S HN 0.175 nan 8.310 nan 0.000 0.480 257 L N 2.457 123.661 121.223 -0.030 0.000 2.365 257 L HA 0.759 5.099 4.340 0.000 0.000 0.273 257 L C -1.430 175.436 176.870 -0.006 0.000 1.000 257 L CA -0.460 54.373 54.840 -0.011 0.000 0.819 257 L CB 1.847 43.901 42.059 -0.008 0.000 1.284 257 L HN 0.488 nan 8.230 nan 0.000 0.418 258 V N 6.022 125.952 119.914 0.026 0.000 2.409 258 V HA 0.511 4.631 4.120 0.000 0.000 0.290 258 V C -0.268 175.951 176.094 0.208 0.000 1.017 258 V CA -0.450 61.891 62.300 0.068 0.000 0.841 258 V CB 1.331 33.146 31.823 -0.013 0.000 1.003 258 V HN 0.653 nan 8.190 nan 0.000 0.426 259 I N 2.205 122.929 120.570 0.257 0.000 2.646 259 I HA 0.794 4.964 4.170 0.000 0.000 0.299 259 I C 0.368 176.603 176.117 0.197 0.000 1.036 259 I CA -0.643 60.804 61.300 0.245 0.000 1.074 259 I CB 2.365 40.415 38.000 0.083 0.000 1.258 259 I HN 0.546 nan 8.210 nan 0.000 0.430 260 S N 2.763 118.390 115.700 -0.122 0.000 2.580 260 S HA 0.517 4.987 4.470 0.000 0.000 0.274 260 S C 0.294 174.682 174.600 -0.354 0.000 1.329 260 S CA -0.217 57.571 58.200 -0.686 0.000 1.036 260 S CB 1.135 63.784 63.200 -0.918 0.000 0.919 260 S HN 0.880 nan 8.310 nan 0.000 0.515 261 T N -0.974 113.357 114.554 -0.370 0.000 2.876 261 T HA 0.438 4.788 4.350 0.000 0.000 0.277 261 T C 0.101 174.691 174.700 -0.183 0.000 0.997 261 T CA -0.646 61.332 62.100 -0.203 0.000 0.966 261 T CB 0.315 69.098 68.868 -0.142 0.000 1.312 261 T HN 0.411 nan 8.240 nan 0.000 0.598 262 D N 0.015 120.346 120.400 -0.115 0.000 2.219 262 D HA 0.057 4.697 4.640 0.000 0.000 0.205 262 D C 0.679 176.926 176.300 -0.088 0.000 0.970 262 D CA 0.590 54.537 54.000 -0.089 0.000 0.851 262 D CB -0.498 40.268 40.800 -0.057 0.000 0.943 262 D HN 0.337 nan 8.370 nan 0.000 0.488 263 V N 2.201 122.059 119.914 -0.093 0.000 2.461 263 V HA 0.074 4.194 4.120 0.000 0.000 0.275 263 V C 0.104 176.138 176.094 -0.100 0.000 1.047 263 V CA -0.816 61.441 62.300 -0.071 0.000 0.955 263 V CB 1.220 33.017 31.823 -0.044 0.000 0.988 263 V HN -0.087 nan 8.190 nan 0.000 0.471 264 D N 3.689 124.053 120.400 -0.061 0.000 2.493 264 D HA 0.383 5.023 4.640 0.000 0.000 0.240 264 D C 1.202 177.486 176.300 -0.027 0.000 1.142 264 D CA 1.845 55.817 54.000 -0.046 0.000 0.872 264 D CB 0.946 41.750 40.800 0.007 0.000 1.173 264 D HN 0.945 nan 8.370 nan 0.000 0.467 265 G N 2.467 111.245 108.800 -0.036 0.000 2.225 265 G HA2 -0.304 3.656 3.960 0.000 0.000 0.254 265 G HA3 -0.304 3.656 3.960 0.000 0.000 0.254 265 G C 0.429 175.350 174.900 0.035 0.000 0.988 265 G CA 0.265 45.385 45.100 0.032 0.000 0.625 265 G HN 0.575 nan 8.290 nan 0.000 0.527 266 E N -0.299 119.828 120.200 -0.122 0.000 2.216 266 E HA 0.554 4.904 4.350 0.000 0.000 0.279 266 E C -0.733 175.693 176.600 -0.290 0.000 0.997 266 E CA -1.003 55.354 56.400 -0.071 0.000 0.817 266 E CB 0.667 30.339 29.700 -0.047 0.000 1.096 266 E HN 0.300 nan 8.360 nan 0.000 0.393 267 W N 1.680 122.968 121.300 -0.021 0.000 2.950 267 W HA 0.349 5.009 4.660 -0.000 0.000 0.340 267 W C -0.444 176.046 176.519 -0.049 0.000 1.139 267 W CA -0.617 56.709 57.345 -0.032 0.000 1.188 267 W CB 1.488 30.927 29.460 -0.034 0.000 1.426 267 W HN 0.324 nan 8.180 nan 0.000 0.531 268 Q N 1.338 121.230 119.800 0.154 0.000 2.316 268 Q HA 0.583 4.924 4.340 0.000 0.000 0.264 268 Q C -1.003 174.973 176.000 -0.039 0.000 0.987 268 Q CA -0.905 54.909 55.803 0.018 0.000 0.852 268 Q CB 2.630 31.360 28.738 -0.012 0.000 1.287 268 Q HN 0.261 nan 8.270 nan 0.000 0.448 269 V N 4.157 123.926 119.914 -0.242 0.000 2.398 269 V HA 0.378 4.498 4.120 0.000 0.000 0.286 269 V C -0.652 175.268 176.094 -0.290 0.000 1.026 269 V CA -0.671 61.433 62.300 -0.326 0.000 0.868 269 V CB 1.168 32.575 31.823 -0.692 0.000 0.982 269 V HN 0.553 nan 8.190 nan 0.000 0.443 270 L N 4.640 125.767 121.223 -0.161 0.000 2.319 270 L HA 0.595 4.935 4.340 0.000 0.000 0.281 270 L C 0.230 177.030 176.870 -0.117 0.000 1.005 270 L CA 0.118 54.883 54.840 -0.126 0.000 0.828 270 L CB 1.916 43.929 42.059 -0.077 0.000 1.227 270 L HN 0.605 nan 8.230 nan 0.000 0.415 271 T N 2.258 116.729 114.554 -0.140 0.000 2.797 271 T HA 0.525 4.875 4.350 0.000 0.000 0.279 271 T C 0.074 174.647 174.700 -0.213 0.000 0.991 271 T CA -0.750 61.251 62.100 -0.165 0.000 0.979 271 T CB 1.147 69.901 68.868 -0.189 0.000 0.943 271 T HN 0.347 nan 8.240 nan 0.000 0.444 272 R N 1.707 122.086 120.500 -0.202 0.000 2.234 272 R HA 0.314 4.654 4.340 0.000 0.000 0.324 272 R C 1.388 177.468 176.300 -0.367 0.000 1.054 272 R CA -0.299 55.667 56.100 -0.223 0.000 0.912 272 R CB 0.463 30.679 30.300 -0.141 0.000 1.030 272 R HN 0.793 nan 8.270 nan 0.000 0.455 273 T N -0.965 113.301 114.554 -0.480 0.000 3.081 273 T HA 0.278 4.628 4.350 0.000 0.000 0.250 273 T C 0.850 175.309 174.700 -0.403 0.000 1.100 273 T CA 0.152 61.776 62.100 -0.793 0.000 1.038 273 T CB 0.475 68.721 68.868 -1.037 0.000 0.962 273 T HN 0.725 nan 8.240 nan 0.000 0.516 274 G N 0.702 109.362 108.800 -0.232 0.000 2.353 274 G HA2 0.202 4.162 3.960 0.000 0.000 0.308 274 G HA3 0.202 4.162 3.960 0.000 0.000 0.308 274 G C -1.425 173.432 174.900 -0.072 0.000 1.418 274 G CA -0.980 44.044 45.100 -0.127 0.000 0.966 274 G HN 0.308 nan 8.290 nan 0.000 0.638 275 E N 0.114 120.290 120.200 -0.040 0.000 2.905 275 E HA 0.290 4.640 4.350 0.000 0.000 0.240 275 E C 1.554 178.162 176.600 0.013 0.000 0.990 275 E CA 1.657 58.054 56.400 -0.005 0.000 0.954 275 E CB -0.451 29.258 29.700 0.015 0.000 0.908 275 E HN 2.318 nan 8.360 nan 0.000 0.532 276 G N 3.812 112.623 108.800 0.020 0.000 2.175 276 G HA2 -0.294 3.666 3.960 0.000 0.000 0.265 276 G HA3 -0.294 3.666 3.960 0.000 0.000 0.265 276 G C 0.291 175.212 174.900 0.035 0.000 0.979 276 G CA 0.518 45.643 45.100 0.042 0.000 0.663 276 G HN 0.469 nan 8.290 nan 0.000 0.533 277 L N -0.592 120.638 121.223 0.012 0.000 2.469 277 L HA 0.476 4.816 4.340 0.000 0.000 0.253 277 L C 1.113 177.982 176.870 -0.002 0.000 1.143 277 L CA -0.824 54.032 54.840 0.026 0.000 0.804 277 L CB 0.656 42.725 42.059 0.017 0.000 1.214 277 L HN 0.217 nan 8.230 nan 0.000 0.476 278 Q N 0.545 120.358 119.800 0.021 0.000 2.327 278 Q HA 0.163 4.503 4.340 0.000 0.000 0.254 278 Q C -0.692 175.273 176.000 -0.059 0.000 0.952 278 Q CA -0.271 55.534 55.803 0.003 0.000 0.884 278 Q CB 0.886 29.650 28.738 0.043 0.000 1.224 278 Q HN 0.359 nan 8.270 nan 0.000 0.422 279 R N 2.812 123.277 120.500 -0.059 0.000 2.390 279 R HA 0.285 4.625 4.340 0.000 0.000 0.291 279 R C -0.539 175.717 176.300 -0.072 0.000 1.070 279 R CA -0.189 55.856 56.100 -0.092 0.000 1.014 279 R CB 0.471 30.728 30.300 -0.072 0.000 1.007 279 R HN 0.522 nan 8.270 nan 0.000 0.466 280 L N 1.564 122.724 121.223 -0.104 0.000 2.322 280 L HA 0.352 4.692 4.340 0.000 0.000 0.279 280 L C 0.513 177.356 176.870 -0.045 0.000 1.036 280 L CA -0.468 54.348 54.840 -0.040 0.000 0.807 280 L CB 1.885 43.937 42.059 -0.012 0.000 1.226 280 L HN 0.564 nan 8.230 nan 0.000 0.433 281 T N 2.517 117.064 114.554 -0.011 0.000 2.824 281 T HA 0.544 4.894 4.350 0.000 0.000 0.282 281 T C -0.822 173.882 174.700 0.006 0.000 0.993 281 T CA -0.433 61.636 62.100 -0.051 0.000 0.967 281 T CB 0.600 69.448 68.868 -0.034 0.000 0.960 281 T HN 0.816 nan 8.240 nan 0.000 0.441 282 H N 0.904 119.911 119.070 -0.105 0.000 2.990 282 H HA 0.611 5.167 4.556 0.000 0.000 0.343 282 H C -1.566 173.689 175.328 -0.120 0.000 1.270 282 H CA -0.725 55.234 56.048 -0.149 0.000 1.118 282 H CB 1.639 31.156 29.762 -0.407 0.000 1.861 282 H HN 0.563 nan 8.280 nan 0.000 0.544 283 T N 1.303 115.922 114.554 0.107 0.000 2.888 283 T HA 0.505 4.855 4.350 0.000 0.000 0.284 283 T C -1.206 173.604 174.700 0.183 0.000 1.017 283 T CA -0.620 61.537 62.100 0.095 0.000 1.022 283 T CB 0.805 69.726 68.868 0.087 0.000 1.013 283 T HN 0.326 nan 8.240 nan 0.000 0.465 284 L N 4.578 125.906 121.223 0.176 0.000 2.381 284 L HA 0.533 4.874 4.340 0.000 0.000 0.274 284 L C -0.619 176.368 176.870 0.194 0.000 0.988 284 L CA -0.468 54.499 54.840 0.213 0.000 0.824 284 L CB 2.057 44.251 42.059 0.225 0.000 1.263 284 L HN 0.570 nan 8.230 nan 0.000 0.410 285 Q N 2.305 122.194 119.800 0.149 0.000 2.282 285 Q HA 0.780 5.120 4.340 0.000 0.000 0.260 285 Q C -0.315 175.599 176.000 -0.142 0.000 0.964 285 Q CA -0.504 55.349 55.803 0.084 0.000 0.880 285 Q CB 2.254 31.099 28.738 0.178 0.000 1.286 285 Q HN 0.727 nan 8.270 nan 0.000 0.445 286 T N -1.984 112.445 114.554 -0.209 0.000 2.883 286 T HA 0.852 5.202 4.350 0.000 0.000 0.296 286 T C -0.463 174.028 174.700 -0.349 0.000 1.117 286 T CA -0.760 61.106 62.100 -0.390 0.000 1.006 286 T CB 1.800 70.578 68.868 -0.150 0.000 1.191 286 T HN 0.607 nan 8.240 nan 0.000 0.508 287 S N -0.057 115.447 115.700 -0.328 0.000 2.565 287 S HA 0.640 5.110 4.470 0.000 0.000 0.269 287 S C -1.869 172.644 174.600 -0.145 0.000 1.153 287 S CA -1.059 57.075 58.200 -0.111 0.000 0.835 287 S CB 0.699 63.974 63.200 0.126 0.000 1.122 287 S HN 0.723 nan 8.310 nan 0.000 0.462 288 Y N 0.872 121.209 120.300 0.062 0.000 2.310 288 Y HA 0.663 5.213 4.550 0.000 0.000 0.326 288 Y C 1.274 177.201 175.900 0.045 0.000 1.151 288 Y CA 0.653 58.784 58.100 0.051 0.000 1.195 288 Y CB 1.469 39.958 38.460 0.047 0.000 1.210 288 Y HN 1.093 nan 8.280 nan 0.000 0.483 289 G N 1.156 110.077 108.800 0.201 0.000 2.945 289 G HA2 0.236 4.196 3.960 0.000 0.000 0.156 289 G HA3 0.236 4.196 3.960 0.000 0.000 0.156 289 G C -0.873 174.069 174.900 0.069 0.000 1.375 289 G CA -0.633 44.532 45.100 0.109 0.000 1.039 289 G HN 0.548 nan 8.290 nan 0.000 0.586 290 E N -0.378 119.810 120.200 -0.019 0.000 2.349 290 E HA 0.247 4.597 4.350 0.000 0.000 0.265 290 E C -0.218 176.315 176.600 -0.112 0.000 1.064 290 E CA -0.450 55.850 56.400 -0.167 0.000 0.886 290 E CB 0.246 29.750 29.700 -0.327 0.000 1.036 290 E HN 0.516 nan 8.360 nan 0.000 0.413 291 H N 1.606 120.697 119.070 0.034 0.000 2.776 291 H HA -0.179 4.377 4.556 0.000 0.000 0.300 291 H C 0.387 175.739 175.328 0.041 0.000 1.161 291 H CA 0.823 56.885 56.048 0.023 0.000 1.147 291 H CB -2.049 27.723 29.762 0.018 0.000 1.366 291 H HN 0.585 nan 8.280 nan 0.000 0.397 292 S N -3.227 112.556 115.700 0.138 0.000 3.146 292 S HA -0.203 4.267 4.470 0.000 0.000 0.285 292 S C 0.840 175.636 174.600 0.326 0.000 1.293 292 S CA 0.750 59.056 58.200 0.177 0.000 1.137 292 S CB -1.250 61.987 63.200 0.063 0.000 1.357 292 S HN 0.392 nan 8.310 nan 0.000 0.678 293 V N 2.130 122.175 119.914 0.218 0.000 2.475 293 V HA 0.103 4.223 4.120 0.000 0.000 0.292 293 V C 0.406 176.580 176.094 0.134 0.000 1.003 293 V CA 0.406 62.797 62.300 0.151 0.000 1.120 293 V CB 0.423 32.309 31.823 0.105 0.000 0.937 293 V HN 0.426 nan 8.190 nan 0.000 0.476 294 L N 6.337 127.582 121.223 0.037 0.000 2.334 294 L HA 0.526 4.866 4.340 0.000 0.000 0.277 294 L C 0.424 177.231 176.870 -0.105 0.000 1.075 294 L CA 0.718 55.464 54.840 -0.157 0.000 0.804 294 L CB 1.683 43.548 42.059 -0.323 0.000 1.174 294 L HN 0.704 nan 8.230 nan 0.000 0.438 295 T N 5.701 120.189 114.554 -0.109 0.000 2.823 295 T HA 0.552 4.902 4.350 0.000 0.000 0.279 295 T C -0.118 174.514 174.700 -0.113 0.000 0.998 295 T CA -0.258 61.818 62.100 -0.041 0.000 0.994 295 T CB 0.910 69.819 68.868 0.067 0.000 0.960 295 T HN 0.387 nan 8.240 nan 0.000 0.448 296 I N 2.978 123.533 120.570 -0.026 0.000 2.342 296 I HA 0.256 4.426 4.170 0.000 0.000 0.291 296 I C 0.496 176.717 176.117 0.173 0.000 1.010 296 I CA -0.747 60.564 61.300 0.017 0.000 1.308 296 I CB 0.560 38.633 38.000 0.121 0.000 1.400 296 I HN 0.624 nan 8.210 nan 0.000 0.488 297 H N 4.322 123.469 119.070 0.129 0.000 2.683 297 H HA 0.136 4.692 4.556 0.000 0.000 0.339 297 H C 0.525 175.881 175.328 0.046 0.000 1.081 297 H CA -0.442 55.655 56.048 0.083 0.000 1.432 297 H CB 1.312 31.111 29.762 0.062 0.000 1.462 297 H HN 0.606 nan 8.280 nan 0.000 0.557 298 T N 1.461 116.068 114.554 0.089 0.000 2.967 298 T HA -0.003 4.347 4.350 0.000 0.000 0.238 298 T C 1.080 175.745 174.700 -0.058 0.000 1.024 298 T CA 0.333 62.361 62.100 -0.120 0.000 1.234 298 T CB 0.191 68.909 68.868 -0.250 0.000 0.931 298 T HN 0.401 nan 8.240 nan 0.000 0.417 299 S N 0.119 115.790 115.700 -0.047 0.000 2.495 299 S HA 0.752 5.222 4.470 0.000 0.000 0.273 299 S C 0.151 174.742 174.600 -0.015 0.000 1.156 299 S CA -0.330 57.847 58.200 -0.039 0.000 1.032 299 S CB 0.789 63.958 63.200 -0.051 0.000 1.160 299 S HN 0.728 nan 8.310 nan 0.000 0.489 300 K N 0.000 120.386 120.400 -0.023 0.000 2.780 300 K HA 0.000 4.320 4.320 0.000 0.000 0.191 300 K CA 0.000 nan 56.287 nan 0.000 0.838 300 K CB 0.000 nan 32.500 nan 0.000 1.064 300 K HN 0.000 nan 8.250 nan 0.000 0.543