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 2vhc_1_C 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 ASLGPTSNDD KIVELVKEAS 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 0.000 176.203 176.300 -0.161 0.000 1.140 1 M CA 0.000 55.229 55.300 -0.119 0.000 0.988 1 M CB 0.000 32.486 32.600 -0.191 0.000 1.302 2 I N -0.579 119.870 120.570 -0.201 0.000 2.577 2 I HA 0.633 4.802 4.170 -0.002 0.000 0.300 2 I C -1.103 174.786 176.117 -0.380 0.000 0.990 2 I CA -0.403 60.800 61.300 -0.160 0.000 1.283 2 I CB 1.281 39.236 38.000 -0.074 0.000 1.411 2 I HN 0.590 nan 8.210 nan 0.000 0.515 3 H N 5.182 124.201 119.070 -0.085 0.000 2.690 3 H HA 0.567 5.122 4.556 -0.002 0.000 0.368 3 H C -1.009 174.048 175.328 -0.451 0.000 1.150 3 H CA -0.609 55.279 56.048 -0.266 0.000 1.174 3 H CB 2.450 32.041 29.762 -0.286 0.000 1.684 3 H HN 0.517 nan 8.280 nan 0.000 0.538 4 L N 2.602 123.584 121.223 -0.401 0.000 2.325 4 L HA 0.453 4.792 4.340 -0.002 0.000 0.278 4 L C -1.070 175.474 176.870 -0.544 0.000 1.023 4 L CA -0.816 53.821 54.840 -0.340 0.000 0.811 4 L CB 0.889 42.865 42.059 -0.139 0.000 1.249 4 L HN 0.438 nan 8.230 nan 0.000 0.431 5 Y N -0.348 120.015 120.300 0.104 0.000 2.534 5 Y HA 0.434 4.983 4.550 -0.002 0.000 0.345 5 Y C -0.479 175.466 175.900 0.075 0.000 1.031 5 Y CA -1.450 56.720 58.100 0.118 0.000 1.022 5 Y CB 1.758 40.329 38.460 0.186 0.000 1.292 5 Y HN 0.638 nan 8.280 nan 0.000 0.459 6 D N -0.113 120.439 120.400 0.254 0.000 2.525 6 D HA 0.585 5.224 4.640 -0.002 0.000 0.249 6 D C 0.945 177.354 176.300 0.181 0.000 1.072 6 D CA -0.446 53.650 54.000 0.159 0.000 1.067 6 D CB 0.770 41.632 40.800 0.103 0.000 1.282 6 D HN 0.582 nan 8.370 nan 0.000 0.587 7 A N 0.134 123.024 122.820 0.116 0.000 1.903 7 A HA -0.295 4.024 4.320 -0.002 0.000 0.219 7 A C 1.894 179.572 177.584 0.157 0.000 1.191 7 A CA 2.152 54.265 52.037 0.127 0.000 0.638 7 A CB -0.877 18.167 19.000 0.074 0.000 0.823 7 A HN 0.598 nan 8.150 nan 0.000 0.451 8 K N -0.118 120.355 120.400 0.121 0.000 2.025 8 K HA -0.113 4.206 4.320 -0.002 0.000 0.207 8 K C 2.475 179.146 176.600 0.117 0.000 1.049 8 K CA 1.660 58.006 56.287 0.098 0.000 0.933 8 K CB -0.235 32.309 32.500 0.073 0.000 0.714 8 K HN 0.681 nan 8.250 nan 0.000 0.438 9 S N 0.539 116.339 115.700 0.167 0.000 2.423 9 S HA -0.142 4.327 4.470 -0.002 0.000 0.231 9 S C 1.889 176.607 174.600 0.197 0.000 1.014 9 S CA 0.680 59.002 58.200 0.204 0.000 0.965 9 S CB -0.475 62.893 63.200 0.280 0.000 0.785 9 S HN 0.298 nan 8.310 nan 0.000 0.495 10 F N 2.982 122.951 119.950 0.032 0.000 2.163 10 F HA 0.219 4.745 4.527 -0.002 0.000 0.297 10 F C 2.512 178.242 175.800 -0.117 0.000 1.094 10 F CA 0.638 58.535 58.000 -0.172 0.000 1.290 10 F CB -0.866 38.037 39.000 -0.161 0.000 1.017 10 F HN 0.264 nan 8.300 nan 0.000 0.483 11 A N 0.453 123.256 122.820 -0.029 0.000 1.940 11 A HA -0.223 4.096 4.320 -0.002 0.000 0.219 11 A C 2.264 179.761 177.584 -0.145 0.000 1.176 11 A CA 1.935 53.908 52.037 -0.107 0.000 0.631 11 A CB -0.680 18.322 19.000 0.003 0.000 0.814 11 A HN 0.469 nan 8.150 nan 0.000 0.446 12 K N -1.007 119.345 120.400 -0.082 0.000 2.025 12 K HA -0.086 4.233 4.320 -0.002 0.000 0.207 12 K C 1.959 178.501 176.600 -0.098 0.000 1.049 12 K CA 1.275 57.528 56.287 -0.057 0.000 0.933 12 K CB -0.410 32.092 32.500 0.002 0.000 0.714 12 K HN 0.398 nan 8.250 nan 0.000 0.438 13 L N 1.751 122.876 121.223 -0.164 0.000 1.990 13 L HA -0.212 4.127 4.340 -0.002 0.000 0.213 13 L C 2.211 178.933 176.870 -0.246 0.000 1.072 13 L CA 1.767 56.482 54.840 -0.208 0.000 0.755 13 L CB -0.324 41.516 42.059 -0.366 0.000 0.889 13 L HN 0.056 nan 8.230 nan 0.000 0.432 14 R N -0.222 120.025 120.500 -0.421 0.000 2.081 14 R HA -0.086 4.253 4.340 -0.002 0.000 0.235 14 R C 2.196 178.433 176.300 -0.105 0.000 1.131 14 R CA 1.366 57.273 56.100 -0.321 0.000 0.960 14 R CB -1.130 28.889 30.300 -0.468 0.000 0.856 14 R HN 0.586 nan 8.270 nan 0.000 0.436 15 A N 1.084 123.843 122.820 -0.102 0.000 1.902 15 A HA -0.103 4.216 4.320 -0.002 0.000 0.217 15 A C 2.385 180.008 177.584 0.066 0.000 1.181 15 A CA 1.899 53.925 52.037 -0.018 0.000 0.623 15 A CB -0.547 18.428 19.000 -0.042 0.000 0.818 15 A HN 0.363 nan 8.150 nan 0.000 0.443 16 A N -0.845 121.992 122.820 0.028 0.000 1.930 16 A HA -0.171 4.148 4.320 -0.002 0.000 0.217 16 A C 2.114 179.763 177.584 0.109 0.000 1.175 16 A CA 1.612 53.688 52.037 0.065 0.000 0.627 16 A CB -0.513 18.509 19.000 0.038 0.000 0.815 16 A HN 0.653 nan 8.150 nan 0.000 0.443 17 Q N -1.990 117.856 119.800 0.076 0.000 2.079 17 Q HA -0.185 4.154 4.340 -0.002 0.000 0.200 17 Q C 1.993 178.082 176.000 0.148 0.000 0.974 17 Q CA 1.758 57.611 55.803 0.084 0.000 0.840 17 Q CB -0.380 28.367 28.738 0.015 0.000 0.898 17 Q HN 0.813 nan 8.270 nan 0.000 0.430 18 Y N 0.985 121.328 120.300 0.071 0.000 2.128 18 Y HA -0.307 4.242 4.550 -0.002 0.000 0.284 18 Y C 2.274 178.321 175.900 0.245 0.000 1.154 18 Y CA 1.581 59.792 58.100 0.185 0.000 1.149 18 Y CB -0.345 38.180 38.460 0.108 0.000 0.976 18 Y HN 0.118 nan 8.280 nan 0.000 0.505 19 A N 0.279 123.286 122.820 0.312 0.000 1.940 19 A HA -0.174 4.145 4.320 -0.002 0.000 0.219 19 A C 2.368 180.032 177.584 0.133 0.000 1.176 19 A CA 1.825 53.987 52.037 0.209 0.000 0.631 19 A CB -1.472 17.627 19.000 0.166 0.000 0.814 19 A HN 0.612 nan 8.150 nan 0.000 0.446 20 A N -1.798 121.109 122.820 0.146 0.000 2.019 20 A HA 0.014 4.333 4.320 -0.002 0.000 0.219 20 A C 1.956 179.578 177.584 0.064 0.000 1.164 20 A CA 1.643 53.772 52.037 0.153 0.000 0.644 20 A CB -0.497 18.609 19.000 0.177 0.000 0.805 20 A HN 0.719 nan 8.150 nan 0.000 0.449 21 F N -1.353 118.501 119.950 -0.160 0.000 2.343 21 F HA 0.124 4.650 4.527 -0.002 0.000 0.286 21 F C 2.350 177.945 175.800 -0.341 0.000 1.057 21 F CA 1.177 58.994 58.000 -0.305 0.000 1.365 21 F CB -0.028 38.673 39.000 -0.497 0.000 1.114 21 F HN 0.275 nan 8.300 nan 0.000 0.545 22 H N -0.936 118.013 119.070 -0.202 0.000 2.415 22 H HA 0.060 4.615 4.556 -0.002 0.000 0.297 22 H C 1.910 177.131 175.328 -0.178 0.000 1.048 22 H CA 2.056 57.940 56.048 -0.274 0.000 1.365 22 H CB -0.212 29.323 29.762 -0.377 0.000 1.421 22 H HN 0.382 nan 8.280 nan 0.000 0.533 23 T N -2.750 111.817 114.554 0.022 0.000 2.964 23 T HA 0.058 4.407 4.350 -0.002 0.000 0.250 23 T C 0.463 175.169 174.700 0.010 0.000 0.982 23 T CA -0.397 61.721 62.100 0.030 0.000 0.959 23 T CB 0.294 69.212 68.868 0.083 0.000 1.141 23 T HN -0.126 nan 8.240 nan 0.000 0.494 24 D N 2.853 123.264 120.400 0.018 0.000 2.449 24 D HA 0.475 5.114 4.640 -0.002 0.000 0.236 24 D C 0.372 176.673 176.300 0.002 0.000 1.149 24 D CA 0.328 54.346 54.000 0.029 0.000 0.878 24 D CB 0.613 41.460 40.800 0.079 0.000 1.198 24 D HN 0.609 nan 8.370 nan 0.000 0.446 25 A N 2.991 125.822 122.820 0.017 0.000 2.488 25 A HA 0.335 4.654 4.320 -0.002 0.000 0.249 25 A C -2.118 175.479 177.584 0.021 0.000 1.083 25 A CA -1.007 51.037 52.037 0.012 0.000 0.768 25 A CB -0.171 18.843 19.000 0.022 0.000 1.017 25 A HN 0.322 nan 8.150 nan 0.000 0.496 26 P HA 0.219 nan 4.420 nan 0.000 0.262 26 P C 1.100 178.431 177.300 0.051 0.000 1.182 26 P CA 1.909 65.013 63.100 0.006 0.000 0.761 26 P CB 0.626 32.322 31.700 -0.006 0.000 0.795 27 G N 2.503 111.352 108.800 0.083 0.000 2.205 27 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.261 27 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.261 27 G C 1.341 176.371 174.900 0.217 0.000 0.980 27 G CA 0.654 45.836 45.100 0.137 0.000 0.632 27 G HN 0.572 nan 8.290 nan 0.000 0.533 28 S N -1.126 114.682 115.700 0.179 0.000 2.383 28 S HA -0.107 4.362 4.470 -0.002 0.000 0.227 28 S C 1.881 176.617 174.600 0.226 0.000 1.026 28 S CA 1.491 59.790 58.200 0.164 0.000 0.981 28 S CB -0.501 62.760 63.200 0.101 0.000 0.818 28 S HN 0.754 nan 8.310 nan 0.000 0.472 29 W N 1.638 122.990 121.300 0.087 0.000 2.358 29 W HA -0.123 4.537 4.660 -0.000 0.000 0.303 29 W C 1.953 178.546 176.519 0.123 0.000 1.208 29 W CA 1.070 58.471 57.345 0.094 0.000 1.274 29 W CB -0.794 28.709 29.460 0.072 0.000 1.138 29 W HN 0.382 nan 8.180 nan 0.000 0.515 30 F N 2.222 122.358 119.950 0.309 0.000 2.095 30 F HA -0.270 4.256 4.527 -0.000 0.000 0.298 30 F C 2.105 177.945 175.800 0.067 0.000 1.104 30 F CA 2.567 60.665 58.000 0.162 0.000 1.232 30 F CB -0.724 38.342 39.000 0.109 0.000 0.987 30 F HN -0.263 nan 8.300 nan 0.000 0.475 31 D N -1.019 119.467 120.400 0.143 0.000 2.117 31 D HA -0.236 4.403 4.640 -0.002 0.000 0.197 31 D C 2.276 178.518 176.300 -0.096 0.000 0.987 31 D CA 1.589 55.584 54.000 -0.009 0.000 0.829 31 D CB -0.853 39.999 40.800 0.087 0.000 0.961 31 D HN 0.492 nan 8.370 nan 0.000 0.460 32 H N 0.579 119.565 119.070 -0.140 0.000 2.253 32 H HA -0.149 4.406 4.556 -0.002 0.000 0.296 32 H C 2.043 177.208 175.328 -0.271 0.000 1.074 32 H CA 2.678 58.597 56.048 -0.215 0.000 1.263 32 H CB 0.062 29.647 29.762 -0.296 0.000 1.363 32 H HN 0.226 nan 8.280 nan 0.000 0.489 33 T N -1.731 112.606 114.554 -0.362 0.000 2.881 33 T HA -0.089 4.260 4.350 -0.002 0.000 0.270 33 T C 2.314 176.726 174.700 -0.480 0.000 1.068 33 T CA 1.377 63.209 62.100 -0.447 0.000 1.131 33 T CB -0.533 68.147 68.868 -0.315 0.000 0.871 33 T HN 0.183 nan 8.240 nan 0.000 0.479 34 S N 1.295 116.674 115.700 -0.536 0.000 2.383 34 S HA 0.031 4.500 4.470 -0.002 0.000 0.229 34 S C 2.356 176.754 174.600 -0.336 0.000 1.030 34 S CA 1.183 59.087 58.200 -0.493 0.000 1.002 34 S CB -1.076 61.800 63.200 -0.540 0.000 0.829 34 S HN 0.806 nan 8.310 nan 0.000 0.467 35 G N 1.162 109.762 108.800 -0.333 0.000 2.404 35 G HA2 -0.141 3.818 3.960 -0.002 0.000 0.215 35 G HA3 -0.141 3.818 3.960 -0.002 0.000 0.215 35 G C 1.460 176.189 174.900 -0.284 0.000 1.174 35 G CA 0.959 45.895 45.100 -0.274 0.000 0.780 35 G HN 0.426 nan 8.290 nan 0.000 0.537 36 V N 1.003 120.682 119.914 -0.391 0.000 2.332 36 V HA -0.157 3.962 4.120 -0.002 0.000 0.248 36 V C 2.920 178.882 176.094 -0.219 0.000 1.055 36 V CA 1.563 63.672 62.300 -0.317 0.000 1.038 36 V CB -0.490 31.104 31.823 -0.382 0.000 0.651 36 V HN 0.326 nan 8.190 nan 0.000 0.450 37 L N -0.461 120.621 121.223 -0.235 0.000 2.093 37 L HA -0.183 4.156 4.340 -0.002 0.000 0.208 37 L C 2.554 179.356 176.870 -0.113 0.000 1.085 37 L CA 1.593 56.339 54.840 -0.157 0.000 0.755 37 L CB -0.581 41.377 42.059 -0.169 0.000 0.904 37 L HN 0.341 nan 8.230 nan 0.000 0.435 38 E N -0.271 119.849 120.200 -0.133 0.000 2.118 38 E HA -0.209 4.140 4.350 -0.002 0.000 0.195 38 E C 2.173 178.727 176.600 -0.076 0.000 0.992 38 E CA 1.576 57.918 56.400 -0.097 0.000 0.804 38 E CB -0.049 29.588 29.700 -0.105 0.000 0.741 38 E HN 0.485 nan 8.360 nan 0.000 0.458 39 S N -0.025 115.622 115.700 -0.089 0.000 2.562 39 S HA 0.036 4.505 4.470 -0.002 0.000 0.221 39 S C 0.820 175.390 174.600 -0.050 0.000 0.975 39 S CA -0.369 57.790 58.200 -0.068 0.000 0.918 39 S CB 0.069 63.221 63.200 -0.081 0.000 0.772 39 S HN -0.077 nan 8.310 nan 0.000 0.531 40 V N 4.272 124.156 119.914 -0.049 0.000 2.493 40 V HA 0.036 4.155 4.120 -0.002 0.000 0.292 40 V C 0.649 176.737 176.094 -0.011 0.000 1.016 40 V CA -0.208 62.077 62.300 -0.025 0.000 1.097 40 V CB -0.448 31.363 31.823 -0.019 0.000 0.947 40 V HN 0.649 nan 8.190 nan 0.000 0.479 41 E N 4.640 124.840 120.200 0.001 0.000 2.351 41 E HA 0.128 4.477 4.350 -0.002 0.000 0.266 41 E C -0.274 176.339 176.600 0.022 0.000 1.031 41 E CA -0.763 55.643 56.400 0.010 0.000 0.911 41 E CB 0.244 29.954 29.700 0.016 0.000 0.986 41 E HN 0.750 nan 8.360 nan 0.000 0.446 42 D N 3.146 123.556 120.400 0.017 0.000 2.515 42 D HA 0.036 4.675 4.640 -0.002 0.000 0.232 42 D C 1.247 177.571 176.300 0.041 0.000 1.157 42 D CA 0.781 54.793 54.000 0.021 0.000 0.871 42 D CB 0.376 41.185 40.800 0.014 0.000 1.200 42 D HN 0.829 nan 8.370 nan 0.000 0.466 43 G N 1.231 110.055 108.800 0.040 0.000 2.320 43 G HA2 -0.306 3.652 3.960 -0.002 0.000 0.242 43 G HA3 -0.306 3.652 3.960 -0.002 0.000 0.242 43 G C 0.517 175.457 174.900 0.067 0.000 1.033 43 G CA 0.489 45.631 45.100 0.069 0.000 0.620 43 G HN 0.847 nan 8.290 nan 0.000 0.517 44 T N 4.465 119.050 114.554 0.053 0.000 2.831 44 T HA 0.419 4.768 4.350 -0.002 0.000 0.291 44 T C -2.060 172.559 174.700 -0.135 0.000 0.981 44 T CA 0.112 62.202 62.100 -0.017 0.000 1.174 44 T CB 1.148 70.026 68.868 0.017 0.000 0.929 44 T HN 0.243 nan 8.240 nan 0.000 0.532 45 P HA 0.075 nan 4.420 nan 0.000 0.264 45 P C 0.838 178.078 177.300 -0.101 0.000 1.193 45 P CA -0.167 62.772 63.100 -0.269 0.000 0.763 45 P CB 0.526 31.952 31.700 -0.456 0.000 0.810 46 V N 1.551 121.465 119.914 0.000 0.000 3.484 46 V HA 0.394 4.513 4.120 -0.002 0.000 0.252 46 V C 0.142 176.342 176.094 0.177 0.000 1.282 46 V CA 0.432 62.811 62.300 0.132 0.000 1.104 46 V CB -0.059 31.884 31.823 0.199 0.000 0.868 46 V HN 0.284 nan 8.190 nan 0.000 0.457 47 L N 1.234 122.473 121.223 0.026 0.000 2.482 47 L HA 0.936 5.275 4.340 -0.002 0.000 0.263 47 L C -0.723 176.100 176.870 -0.079 0.000 0.957 47 L CA -0.235 54.502 54.840 -0.173 0.000 0.836 47 L CB 1.806 43.596 42.059 -0.448 0.000 1.324 47 L HN 0.331 nan 8.230 nan 0.000 0.406 48 A N 5.492 128.223 122.820 -0.150 0.000 2.371 48 A HA 0.860 5.179 4.320 -0.002 0.000 0.311 48 A C -1.400 176.141 177.584 -0.071 0.000 1.068 48 A CA -0.458 51.532 52.037 -0.078 0.000 0.744 48 A CB 1.227 20.160 19.000 -0.111 0.000 1.239 48 A HN 0.828 nan 8.150 nan 0.000 0.435 49 I N 1.433 122.009 120.570 0.009 0.000 2.722 49 I HA 0.644 4.813 4.170 -0.002 0.000 0.295 49 I C 0.450 176.608 176.117 0.068 0.000 1.161 49 I CA -0.663 60.638 61.300 0.002 0.000 1.032 49 I CB 1.995 39.968 38.000 -0.044 0.000 1.244 49 I HN 0.794 nan 8.210 nan 0.000 0.421 50 G N 6.190 115.041 108.800 0.084 0.000 2.378 50 G HA2 0.451 4.410 3.960 -0.002 0.000 0.255 50 G HA3 0.451 4.410 3.960 -0.002 0.000 0.255 50 G C -0.116 174.929 174.900 0.241 0.000 1.270 50 G CA -0.203 44.985 45.100 0.147 0.000 0.876 50 G HN 0.638 nan 8.290 nan 0.000 0.521 51 V N 0.853 120.920 119.914 0.256 0.000 3.369 51 V HA 0.469 4.587 4.120 -0.002 0.000 0.309 51 V C 1.459 177.731 176.094 0.296 0.000 1.069 51 V CA -0.367 62.147 62.300 0.357 0.000 1.042 51 V CB 1.395 33.405 31.823 0.311 0.000 1.192 51 V HN 0.820 nan 8.190 nan 0.000 0.447 52 E N 0.860 121.232 120.200 0.287 0.000 2.097 52 E HA -0.229 4.120 4.350 -0.002 0.000 0.196 52 E C 2.065 178.644 176.600 -0.035 0.000 1.000 52 E CA 2.054 58.430 56.400 -0.039 0.000 0.804 52 E CB -0.146 29.572 29.700 0.030 0.000 0.740 52 E HN 1.018 nan 8.360 nan 0.000 0.454 53 S N -1.557 114.158 115.700 0.024 0.000 2.507 53 S HA 0.028 4.497 4.470 -0.002 0.000 0.235 53 S C 1.608 176.193 174.600 -0.024 0.000 0.988 53 S CA 0.917 59.106 58.200 -0.019 0.000 0.944 53 S CB 0.306 63.477 63.200 -0.048 0.000 0.762 53 S HN 0.528 nan 8.310 nan 0.000 0.526 54 G N 0.585 109.392 108.800 0.012 0.000 2.213 54 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.226 54 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.226 54 G C -0.222 174.691 174.900 0.021 0.000 0.992 54 G CA 0.064 45.179 45.100 0.025 0.000 0.632 54 G HN 0.551 nan 8.290 nan 0.000 0.511 55 D N 0.902 121.289 120.400 -0.022 0.000 2.371 55 D HA 0.591 5.230 4.640 -0.002 0.000 0.242 55 D C 0.656 177.018 176.300 0.102 0.000 1.218 55 D CA 1.003 54.982 54.000 -0.035 0.000 0.945 55 D CB 1.162 41.784 40.800 -0.296 0.000 1.137 55 D HN 0.855 nan 8.370 nan 0.000 0.464 56 A N 0.515 123.429 122.820 0.155 0.000 2.355 56 A HA 0.632 4.951 4.320 -0.002 0.000 0.317 56 A C -0.111 177.587 177.584 0.189 0.000 1.094 56 A CA -0.777 51.351 52.037 0.152 0.000 0.764 56 A CB 0.687 19.733 19.000 0.076 0.000 1.230 56 A HN 0.526 nan 8.150 nan 0.000 0.448 57 I N -0.462 120.158 120.570 0.082 0.000 2.793 57 I HA 0.876 5.045 4.170 -0.002 0.000 0.313 57 I C -0.780 175.196 176.117 -0.234 0.000 0.998 57 I CA -1.031 60.190 61.300 -0.132 0.000 1.140 57 I CB 1.777 39.625 38.000 -0.253 0.000 1.327 57 I HN 0.251 nan 8.210 nan 0.000 0.491 58 V N 3.113 122.747 119.914 -0.466 0.000 2.709 58 V HA 0.530 4.649 4.120 -0.002 0.000 0.308 58 V C -0.836 174.868 176.094 -0.650 0.000 1.062 58 V CA -0.352 61.721 62.300 -0.380 0.000 0.901 58 V CB 1.687 33.360 31.823 -0.250 0.000 1.003 58 V HN 0.578 nan 8.190 nan 0.000 0.425 59 F N 1.954 121.823 119.950 -0.136 0.000 2.561 59 F HA 0.617 5.143 4.527 -0.002 0.000 0.321 59 F C 0.234 175.978 175.800 -0.093 0.000 1.065 59 F CA -0.865 57.070 58.000 -0.109 0.000 0.934 59 F CB 1.657 40.592 39.000 -0.107 0.000 1.215 59 F HN 0.696 nan 8.300 nan 0.000 0.471 60 D N 0.449 120.916 120.400 0.111 0.000 2.506 60 D HA 0.172 4.811 4.640 -0.002 0.000 0.272 60 D C 0.823 177.180 176.300 0.095 0.000 1.214 60 D CA -0.656 53.381 54.000 0.061 0.000 1.067 60 D CB 0.520 41.334 40.800 0.023 0.000 1.117 60 D HN 0.629 nan 8.370 nan 0.000 0.578 61 K N -0.318 120.117 120.400 0.059 0.000 2.280 61 K HA -0.125 4.193 4.320 -0.002 0.000 0.202 61 K C 0.457 177.076 176.600 0.032 0.000 1.047 61 K CA 1.095 57.411 56.287 0.049 0.000 0.942 61 K CB -0.559 31.949 32.500 0.014 0.000 0.739 61 K HN 0.341 nan 8.250 nan 0.000 0.457 62 N N 0.503 119.223 118.700 0.033 0.000 2.276 62 N HA 0.203 4.942 4.740 -0.002 0.000 0.212 62 N C -0.320 175.213 175.510 0.038 0.000 1.127 62 N CA 0.404 53.467 53.050 0.022 0.000 0.834 62 N CB 0.892 39.389 38.487 0.016 0.000 1.014 62 N HN 0.375 nan 8.380 nan 0.000 0.491 63 A N -0.321 122.538 122.820 0.066 0.000 2.899 63 A HA -0.201 4.118 4.320 -0.002 0.000 0.257 63 A C 0.019 177.729 177.584 0.210 0.000 1.335 63 A CA 0.825 52.906 52.037 0.074 0.000 0.924 63 A CB -1.347 17.634 19.000 -0.032 0.000 1.105 63 A HN 0.267 nan 8.150 nan 0.000 0.765 64 Q N 0.108 120.016 119.800 0.179 0.000 2.235 64 Q HA 0.476 4.815 4.340 -0.002 0.000 0.250 64 Q C 0.589 176.646 176.000 0.095 0.000 0.909 64 Q CA -0.365 55.519 55.803 0.135 0.000 0.910 64 Q CB 0.843 29.613 28.738 0.052 0.000 1.223 64 Q HN 0.629 nan 8.270 nan 0.000 0.432 65 R N 1.242 121.715 120.500 -0.046 0.000 2.694 65 R HA 0.310 4.649 4.340 -0.002 0.000 0.268 65 R C -0.018 176.146 176.300 -0.227 0.000 1.061 65 R CA -0.057 55.842 56.100 -0.336 0.000 1.133 65 R CB 0.451 30.524 30.300 -0.378 0.000 1.020 65 R HN 0.491 nan 8.270 nan 0.000 0.475 66 I N 2.523 122.921 120.570 -0.287 0.000 2.339 66 I HA 0.044 4.213 4.170 -0.002 0.000 0.290 66 I C 1.324 177.334 176.117 -0.178 0.000 0.994 66 I CA -0.331 60.865 61.300 -0.174 0.000 1.191 66 I CB 1.887 39.795 38.000 -0.153 0.000 1.343 66 I HN 0.518 nan 8.210 nan 0.000 0.458 67 V N 3.117 122.960 119.914 -0.117 0.000 2.685 67 V HA 0.431 4.550 4.120 -0.002 0.000 0.244 67 V C 0.789 176.853 176.094 -0.049 0.000 1.054 67 V CA 0.584 62.817 62.300 -0.112 0.000 1.076 67 V CB -0.100 31.671 31.823 -0.088 0.000 0.725 67 V HN 0.684 nan 8.190 nan 0.000 0.467 68 A N -0.592 122.229 122.820 0.000 0.000 2.414 68 A HA 0.757 5.075 4.320 -0.002 0.000 0.286 68 A C -1.617 176.039 177.584 0.119 0.000 1.073 68 A CA -0.367 51.694 52.037 0.040 0.000 0.727 68 A CB 1.159 20.167 19.000 0.013 0.000 1.215 68 A HN 0.575 nan 8.150 nan 0.000 0.430 69 Y N 2.977 123.260 120.300 -0.029 0.000 2.307 69 Y HA 0.436 4.985 4.550 -0.002 0.000 0.323 69 Y C -0.451 175.442 175.900 -0.012 0.000 1.100 69 Y CA -0.704 57.382 58.100 -0.022 0.000 1.140 69 Y CB 1.286 39.730 38.460 -0.028 0.000 1.159 69 Y HN 0.578 nan 8.280 nan 0.000 0.436 70 K N 3.785 124.010 120.400 -0.291 0.000 2.258 70 K HA 0.060 4.379 4.320 -0.002 0.000 0.264 70 K C -0.155 176.312 176.600 -0.222 0.000 1.007 70 K CA -0.297 55.871 56.287 -0.198 0.000 0.941 70 K CB 0.814 33.205 32.500 -0.181 0.000 0.966 70 K HN 0.855 nan 8.250 nan 0.000 0.480 71 E N 1.968 122.129 120.200 -0.065 0.000 2.765 71 E HA -0.171 4.178 4.350 -0.002 0.000 0.256 71 E C -0.483 176.097 176.600 -0.033 0.000 0.935 71 E CA 1.051 57.450 56.400 -0.002 0.000 0.954 71 E CB 0.389 30.093 29.700 0.007 0.000 0.908 71 E HN 0.245 nan 8.360 nan 0.000 0.500 72 K N 2.308 122.746 120.400 0.065 0.000 2.469 72 K HA 0.402 4.721 4.320 -0.002 0.000 0.254 72 K C -1.447 175.216 176.600 0.105 0.000 0.939 72 K CA -0.676 55.654 56.287 0.073 0.000 0.812 72 K CB 1.795 34.362 32.500 0.112 0.000 1.301 72 K HN 0.388 nan 8.250 nan 0.000 0.433 73 S N 0.943 116.686 115.700 0.072 0.000 2.634 73 S HA 0.691 5.159 4.470 -0.002 0.000 0.296 73 S C -1.312 173.325 174.600 0.062 0.000 1.104 73 S CA -0.739 57.502 58.200 0.068 0.000 0.920 73 S CB 1.993 65.222 63.200 0.049 0.000 1.111 73 S HN 0.359 nan 8.310 nan 0.000 0.493 74 V N 1.379 121.329 119.914 0.061 0.000 2.925 74 V HA 0.542 4.661 4.120 -0.002 0.000 0.311 74 V C -0.646 175.474 176.094 0.043 0.000 1.104 74 V CA -0.944 61.387 62.300 0.052 0.000 0.954 74 V CB 2.082 33.941 31.823 0.060 0.000 1.022 74 V HN 0.782 nan 8.190 nan 0.000 0.427 75 K N 1.868 122.287 120.400 0.032 0.000 2.206 75 K HA 0.807 5.126 4.320 -0.002 0.000 0.264 75 K C 0.050 176.661 176.600 0.019 0.000 0.967 75 K CA -0.193 56.108 56.287 0.022 0.000 0.844 75 K CB 1.660 34.170 32.500 0.016 0.000 1.099 75 K HN 0.982 nan 8.250 nan 0.000 0.441 76 A N 2.455 125.283 122.820 0.012 0.000 2.250 76 A HA 0.135 4.454 4.320 -0.002 0.000 0.283 76 A C 1.051 178.630 177.584 -0.008 0.000 1.206 76 A CA -0.140 51.899 52.037 0.003 0.000 0.840 76 A CB 0.398 19.392 19.000 -0.010 0.000 1.220 76 A HN 1.020 nan 8.150 nan 0.000 0.505 77 E N -0.457 119.733 120.200 -0.017 0.000 2.047 77 E HA -0.223 4.125 4.350 -0.002 0.000 0.191 77 E C 0.891 177.468 176.600 -0.039 0.000 0.987 77 E CA 1.488 57.875 56.400 -0.022 0.000 0.799 77 E CB -0.153 29.536 29.700 -0.018 0.000 0.752 77 E HN 0.750 nan 8.360 nan 0.000 0.449 78 D N -0.994 119.366 120.400 -0.066 0.000 2.371 78 D HA -0.023 4.616 4.640 -0.002 0.000 0.234 78 D C 1.229 177.502 176.300 -0.046 0.000 1.049 78 D CA 1.008 54.964 54.000 -0.074 0.000 0.907 78 D CB 0.157 40.885 40.800 -0.121 0.000 0.891 78 D HN 0.422 nan 8.370 nan 0.000 0.531 79 G N 0.034 108.816 108.800 -0.030 0.000 2.217 79 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.246 79 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.246 79 G C 0.431 175.324 174.900 -0.011 0.000 0.990 79 G CA 0.434 45.525 45.100 -0.017 0.000 0.627 79 G HN 0.857 nan 8.290 nan 0.000 0.522 80 S N -0.552 115.137 115.700 -0.017 0.000 2.593 80 S HA 0.643 5.112 4.470 -0.002 0.000 0.269 80 S C 0.068 174.672 174.600 0.007 0.000 1.334 80 S CA 0.024 58.219 58.200 -0.008 0.000 1.015 80 S CB 2.368 65.557 63.200 -0.018 0.000 0.912 80 S HN 1.111 nan 8.310 nan 0.000 0.541 81 V N 2.453 122.378 119.914 0.018 0.000 2.448 81 V HA 0.586 4.705 4.120 -0.002 0.000 0.295 81 V C 0.165 176.289 176.094 0.051 0.000 1.025 81 V CA -0.643 61.676 62.300 0.032 0.000 0.859 81 V CB 1.560 33.401 31.823 0.030 0.000 0.988 81 V HN 1.108 nan 8.190 nan 0.000 0.431 82 S N 4.265 120.007 115.700 0.070 0.000 2.489 82 S HA 0.789 5.258 4.470 -0.002 0.000 0.291 82 S C -0.732 173.928 174.600 0.099 0.000 1.151 82 S CA -0.656 57.609 58.200 0.108 0.000 1.082 82 S CB 1.833 65.120 63.200 0.145 0.000 1.019 82 S HN 0.738 nan 8.310 nan 0.000 0.492 83 V N 3.464 123.441 119.914 0.105 0.000 2.680 83 V HA 0.800 4.919 4.120 -0.002 0.000 0.309 83 V C -1.255 174.893 176.094 0.091 0.000 1.052 83 V CA -0.599 61.757 62.300 0.093 0.000 0.908 83 V CB 1.939 33.807 31.823 0.077 0.000 1.001 83 V HN 0.932 nan 8.190 nan 0.000 0.431 84 V N 6.366 126.349 119.914 0.115 0.000 2.577 84 V HA 0.607 4.726 4.120 -0.002 0.000 0.303 84 V C -0.575 175.652 176.094 0.221 0.000 1.042 84 V CA -0.457 61.908 62.300 0.108 0.000 0.872 84 V CB 1.556 33.395 31.823 0.027 0.000 0.998 84 V HN 0.952 nan 8.190 nan 0.000 0.423 85 Q N 3.280 123.179 119.800 0.165 0.000 2.289 85 Q HA 0.701 5.040 4.340 -0.002 0.000 0.270 85 Q C -2.290 173.794 176.000 0.141 0.000 1.038 85 Q CA -0.422 55.498 55.803 0.195 0.000 0.812 85 Q CB 2.770 31.574 28.738 0.109 0.000 1.300 85 Q HN 0.567 nan 8.270 nan 0.000 0.427 86 V N 3.333 123.351 119.914 0.173 0.000 2.448 86 V HA 0.493 4.612 4.120 -0.002 0.000 0.295 86 V C -0.793 175.350 176.094 0.082 0.000 1.025 86 V CA -0.568 61.789 62.300 0.095 0.000 0.859 86 V CB 1.724 33.577 31.823 0.049 0.000 0.988 86 V HN 0.806 nan 8.190 nan 0.000 0.431 87 E N 4.483 124.727 120.200 0.073 0.000 2.246 87 E HA 0.341 4.690 4.350 -0.002 0.000 0.266 87 E C 0.307 176.952 176.600 0.075 0.000 0.880 87 E CA -0.456 55.983 56.400 0.065 0.000 0.762 87 E CB 0.975 30.717 29.700 0.070 0.000 1.180 87 E HN 0.765 nan 8.360 nan 0.000 0.416 88 N N 3.812 122.532 118.700 0.034 0.000 2.727 88 N HA -0.268 4.471 4.740 -0.002 0.000 0.249 88 N C 0.431 175.892 175.510 -0.082 0.000 1.048 88 N CA 0.906 53.968 53.050 0.020 0.000 0.714 88 N CB -0.999 37.544 38.487 0.093 0.000 0.959 88 N HN 0.995 nan 8.380 nan 0.000 0.544 89 G N -1.122 107.574 108.800 -0.173 0.000 2.153 89 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.252 89 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.252 89 G C -0.151 174.357 174.900 -0.653 0.000 0.994 89 G CA 0.695 45.549 45.100 -0.409 0.000 0.698 89 G HN 0.489 nan 8.290 nan 0.000 0.521 90 F N -1.269 118.651 119.950 -0.050 0.000 2.588 90 F HA 0.606 5.131 4.527 -0.002 0.000 0.310 90 F C 0.486 176.265 175.800 -0.036 0.000 1.082 90 F CA -1.224 56.748 58.000 -0.046 0.000 0.929 90 F CB 1.766 40.753 39.000 -0.023 0.000 1.254 90 F HN 0.050 nan 8.300 nan 0.000 0.455 91 M N 3.772 123.483 119.600 0.186 0.000 2.307 91 M HA 0.097 4.576 4.480 -0.002 0.000 0.346 91 M C 0.673 177.029 176.300 0.095 0.000 1.552 91 M CA 0.419 55.772 55.300 0.088 0.000 1.116 91 M CB 0.702 33.330 32.600 0.046 0.000 1.889 91 M HN 0.801 nan 8.290 nan 0.000 0.460 92 K N 3.459 123.907 120.400 0.081 0.000 2.128 92 K HA 0.109 4.428 4.320 -0.002 0.000 0.202 92 K C -0.173 176.459 176.600 0.054 0.000 1.050 92 K CA 0.982 57.309 56.287 0.066 0.000 0.966 92 K CB 0.533 33.073 32.500 0.066 0.000 0.759 92 K HN 0.766 nan 8.250 nan 0.000 0.454 93 Q N -1.120 118.714 119.800 0.058 0.000 2.359 93 Q HA 0.532 4.871 4.340 -0.002 0.000 0.274 93 Q C -0.885 175.144 176.000 0.048 0.000 1.074 93 Q CA -0.688 55.149 55.803 0.056 0.000 0.810 93 Q CB 2.530 31.305 28.738 0.061 0.000 1.342 93 Q HN 0.340 nan 8.270 nan 0.000 0.427 94 G N 1.027 109.859 108.800 0.054 0.000 2.340 94 G HA2 0.048 4.006 3.960 -0.002 0.000 0.282 94 G HA3 0.048 4.006 3.960 -0.002 0.000 0.282 94 G C -1.794 173.154 174.900 0.080 0.000 1.312 94 G CA -0.744 44.374 45.100 0.029 0.000 0.942 94 G HN 0.791 nan 8.290 nan 0.000 0.495 95 H N -0.487 118.604 119.070 0.034 0.000 2.894 95 H HA 0.721 5.276 4.556 -0.002 0.000 0.368 95 H C -0.325 175.016 175.328 0.022 0.000 1.181 95 H CA -0.913 55.155 56.048 0.034 0.000 1.146 95 H CB 1.258 31.045 29.762 0.041 0.000 1.839 95 H HN 0.661 nan 8.280 nan 0.000 0.557 96 R N 0.263 120.850 120.500 0.144 0.000 2.543 96 R HA 0.427 4.766 4.340 -0.002 0.000 0.277 96 R C 0.352 176.733 176.300 0.136 0.000 1.074 96 R CA 0.823 56.964 56.100 0.068 0.000 1.076 96 R CB 0.650 30.991 30.300 0.069 0.000 0.993 96 R HN 0.996 nan 8.270 nan 0.000 0.459 97 G N 1.831 110.614 108.800 -0.029 0.000 2.342 97 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.220 97 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.220 97 G C -1.581 173.208 174.900 -0.185 0.000 1.243 97 G CA -0.953 44.107 45.100 -0.066 0.000 1.083 97 G HN 0.559 nan 8.290 nan 0.000 0.500 98 W N 0.345 121.705 121.300 0.101 0.000 2.238 98 W HA 0.608 5.266 4.660 -0.002 0.000 0.321 98 W C 1.333 177.890 176.519 0.064 0.000 1.293 98 W CA -0.466 56.918 57.345 0.066 0.000 1.204 98 W CB 0.749 30.258 29.460 0.082 0.000 1.167 98 W HN 0.381 nan 8.180 nan 0.000 0.553 99 L N 4.507 125.863 121.223 0.221 0.000 2.728 99 L HA 0.187 4.526 4.340 -0.002 0.000 0.238 99 L C 0.190 177.131 176.870 0.119 0.000 1.143 99 L CA -0.162 54.716 54.840 0.063 0.000 0.937 99 L CB -0.634 41.377 42.059 -0.079 0.000 1.225 99 L HN 0.292 nan 8.230 nan 0.000 0.507 100 V N -5.607 114.416 119.914 0.181 0.000 3.102 100 V HA 0.544 4.663 4.120 -0.002 0.000 0.312 100 V C -1.095 175.063 176.094 0.107 0.000 1.135 100 V CA -0.981 61.386 62.300 0.112 0.000 1.022 100 V CB 2.448 34.306 31.823 0.059 0.000 1.056 100 V HN -0.158 nan 8.190 nan 0.000 0.436 101 D N 1.080 121.514 120.400 0.056 0.000 2.316 101 D HA 0.424 5.063 4.640 -0.002 0.000 0.245 101 D C 0.622 176.903 176.300 -0.032 0.000 1.171 101 D CA 0.029 54.056 54.000 0.045 0.000 0.856 101 D CB 1.194 42.024 40.800 0.050 0.000 1.090 101 D HN 0.627 nan 8.370 nan 0.000 0.476 102 L N 2.421 123.607 121.223 -0.061 0.000 2.408 102 L HA 0.020 4.359 4.340 -0.002 0.000 0.215 102 L C 2.065 178.900 176.870 -0.058 0.000 1.081 102 L CA 0.545 55.297 54.840 -0.146 0.000 0.840 102 L CB -0.152 41.719 42.059 -0.314 0.000 1.002 102 L HN 0.426 nan 8.230 nan 0.000 0.468 103 T N -2.471 112.112 114.554 0.049 0.000 2.837 103 T HA 0.183 4.532 4.350 -0.002 0.000 0.242 103 T C 1.325 176.039 174.700 0.024 0.000 1.044 103 T CA 0.604 62.767 62.100 0.104 0.000 1.202 103 T CB -0.536 68.474 68.868 0.238 0.000 0.905 103 T HN 0.275 nan 8.240 nan 0.000 0.413 104 G N 1.744 110.589 108.800 0.076 0.000 2.520 104 G HA2 -0.098 3.861 3.960 -0.002 0.000 0.264 104 G HA3 -0.098 3.861 3.960 -0.002 0.000 0.264 104 G C 0.191 175.136 174.900 0.075 0.000 1.140 104 G CA 0.977 46.116 45.100 0.065 0.000 1.012 104 G HN 1.024 nan 8.290 nan 0.000 0.511 105 E N -2.948 117.329 120.200 0.127 0.000 4.384 105 E HA -0.258 4.091 4.350 -0.002 0.000 0.192 105 E C 0.602 177.190 176.600 -0.019 0.000 0.793 105 E CA 0.976 57.422 56.400 0.077 0.000 2.528 105 E CB -1.375 28.375 29.700 0.083 0.000 1.597 105 E HN 1.307 nan 8.360 nan 0.000 0.616 106 L N 3.443 124.692 121.223 0.044 0.000 2.454 106 L HA 0.367 4.706 4.340 -0.002 0.000 0.284 106 L C -0.124 176.855 176.870 0.182 0.000 1.139 106 L CA 0.264 55.164 54.840 0.100 0.000 0.911 106 L CB 0.546 42.672 42.059 0.111 0.000 1.262 106 L HN 0.232 nan 8.230 nan 0.000 0.453 107 V N 1.339 121.311 119.914 0.097 0.000 3.113 107 V HA 0.954 5.073 4.120 -0.002 0.000 0.316 107 V C 0.818 176.956 176.094 0.073 0.000 1.125 107 V CA -0.383 61.985 62.300 0.114 0.000 1.026 107 V CB 1.179 33.058 31.823 0.095 0.000 1.080 107 V HN 0.840 nan 8.190 nan 0.000 0.444 108 G N -0.000 108.836 108.800 0.060 0.000 2.176 108 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.252 108 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.252 108 G C 0.133 175.019 174.900 -0.023 0.000 1.024 108 G CA 0.172 45.285 45.100 0.020 0.000 0.755 108 G HN 1.162 nan 8.290 nan 0.000 0.507 109 C N 0.066 119.330 119.300 -0.061 0.000 2.351 109 C HA 0.773 5.232 4.460 -0.002 0.000 0.359 109 C C 1.005 175.854 174.990 -0.235 0.000 1.193 109 C CA -0.211 58.711 59.018 -0.161 0.000 2.270 109 C CB 1.802 29.375 27.740 -0.279 0.000 2.369 109 C HN 0.510 nan 8.230 nan 0.000 0.553 110 S N 2.468 118.036 115.700 -0.220 0.000 2.252 110 S HA 0.274 4.742 4.470 -0.002 0.000 0.180 110 S C -2.660 171.837 174.600 -0.172 0.000 1.534 110 S CA -0.521 57.558 58.200 -0.201 0.000 1.141 110 S CB -0.010 63.086 63.200 -0.172 0.000 1.122 110 S HN 0.586 nan 8.310 nan 0.000 0.475 111 P HA -0.023 nan 4.420 nan 0.000 0.262 111 P C 0.212 177.452 177.300 -0.100 0.000 1.182 111 P CA -0.060 62.813 63.100 -0.378 0.000 0.761 111 P CB 0.419 31.577 31.700 -0.903 0.000 0.795 112 V N 5.549 125.436 119.914 -0.045 0.000 2.540 112 V HA -0.054 4.065 4.120 -0.002 0.000 0.297 112 V C 1.239 177.326 176.094 -0.012 0.000 1.024 112 V CA 0.645 62.892 62.300 -0.088 0.000 1.105 112 V CB 0.768 32.421 31.823 -0.283 0.000 0.938 112 V HN 0.408 nan 8.190 nan 0.000 0.482 113 V N 6.333 126.257 119.914 0.017 0.000 2.992 113 V HA 0.613 4.732 4.120 -0.002 0.000 0.250 113 V C 0.754 176.850 176.094 0.004 0.000 1.090 113 V CA 1.247 63.556 62.300 0.014 0.000 1.101 113 V CB 0.277 32.099 31.823 -0.002 0.000 0.743 113 V HN 1.321 nan 8.190 nan 0.000 0.468 114 A N -0.632 122.207 122.820 0.032 0.000 2.567 114 A HA 0.657 4.976 4.320 -0.002 0.000 0.291 114 A C -1.128 176.529 177.584 0.122 0.000 1.048 114 A CA -0.499 51.565 52.037 0.045 0.000 0.661 114 A CB 1.156 20.150 19.000 -0.010 0.000 1.288 114 A HN 0.205 nan 8.150 nan 0.000 0.424 115 E N -0.130 120.148 120.200 0.131 0.000 2.272 115 E HA 0.725 5.074 4.350 -0.002 0.000 0.269 115 E C -2.040 174.732 176.600 0.286 0.000 0.877 115 E CA -0.480 56.026 56.400 0.177 0.000 0.755 115 E CB 1.734 31.465 29.700 0.052 0.000 1.192 115 E HN 0.909 nan 8.360 nan 0.000 0.422 116 F N 2.337 122.376 119.950 0.150 0.000 2.639 116 F HA 0.424 4.949 4.527 -0.002 0.000 0.320 116 F C 0.323 176.209 175.800 0.143 0.000 1.128 116 F CA 0.391 58.455 58.000 0.107 0.000 1.037 116 F CB 1.701 40.727 39.000 0.044 0.000 1.288 116 F HN 0.594 nan 8.300 nan 0.000 0.463 117 G N 2.745 111.182 108.800 -0.606 0.000 2.168 117 G HA2 0.141 4.100 3.960 -0.002 0.000 0.257 117 G HA3 0.141 4.100 3.960 -0.002 0.000 0.257 117 G C 1.196 175.920 174.900 -0.294 0.000 0.997 117 G CA 0.994 45.801 45.100 -0.488 0.000 0.708 117 G HN 2.465 nan 8.290 nan 0.000 0.520 118 G N -1.649 106.981 108.800 -0.283 0.000 2.132 118 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.234 118 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.234 118 G C -0.015 174.515 174.900 -0.616 0.000 0.989 118 G CA 0.753 45.612 45.100 -0.400 0.000 0.676 118 G HN 1.450 nan 8.290 nan 0.000 0.522 119 H N -0.432 118.551 119.070 -0.144 0.000 2.679 119 H HA 0.476 5.031 4.556 -0.002 0.000 0.360 119 H C 0.318 175.552 175.328 -0.157 0.000 1.105 119 H CA -0.726 55.160 56.048 -0.271 0.000 1.196 119 H CB 1.314 30.661 29.762 -0.691 0.000 1.636 119 H HN 0.240 nan 8.280 nan 0.000 0.531 120 R N 1.781 122.216 120.500 -0.107 0.000 2.410 120 R HA 0.324 4.663 4.340 -0.002 0.000 0.288 120 R C -0.836 175.381 176.300 -0.139 0.000 1.051 120 R CA -0.298 55.699 56.100 -0.171 0.000 1.021 120 R CB 0.797 30.746 30.300 -0.586 0.000 1.032 120 R HN 0.464 nan 8.270 nan 0.000 0.481 121 Y N 0.143 120.484 120.300 0.068 0.000 2.446 121 Y HA 0.453 5.002 4.550 -0.002 0.000 0.345 121 Y C 0.280 176.284 175.900 0.174 0.000 0.984 121 Y CA -0.881 57.322 58.100 0.172 0.000 1.058 121 Y CB 2.052 40.567 38.460 0.092 0.000 1.220 121 Y HN 0.630 nan 8.280 nan 0.000 0.455 122 A N 1.674 124.709 122.820 0.358 0.000 2.322 122 A HA 0.554 4.873 4.320 -0.002 0.000 0.269 122 A C 0.268 177.910 177.584 0.096 0.000 1.094 122 A CA -0.363 51.810 52.037 0.227 0.000 0.807 122 A CB 0.080 19.131 19.000 0.084 0.000 1.047 122 A HN 0.797 nan 8.150 nan 0.000 0.487 123 S N 0.692 116.401 115.700 0.015 0.000 2.641 123 S HA 0.742 5.211 4.470 -0.002 0.000 0.261 123 S C 0.777 175.356 174.600 -0.035 0.000 1.257 123 S CA 0.247 58.431 58.200 -0.026 0.000 0.983 123 S CB 0.508 63.662 63.200 -0.076 0.000 0.990 123 S HN 2.705 nan 8.310 nan 0.000 0.572 124 G N -0.068 108.719 108.800 -0.022 0.000 2.416 124 G HA2 0.056 4.015 3.960 -0.002 0.000 0.203 124 G HA3 0.056 4.015 3.960 -0.002 0.000 0.203 124 G C -0.719 174.177 174.900 -0.007 0.000 1.227 124 G CA -0.146 44.946 45.100 -0.014 0.000 1.041 124 G HN 1.345 nan 8.290 nan 0.000 0.546 125 M N 0.694 120.287 119.600 -0.011 0.000 2.149 125 M HA 0.695 5.174 4.480 -0.002 0.000 0.342 125 M C -0.492 175.799 176.300 -0.014 0.000 1.068 125 M CA -0.587 54.706 55.300 -0.012 0.000 0.991 125 M CB 1.769 34.363 32.600 -0.010 0.000 1.596 125 M HN 0.734 nan 8.290 nan 0.000 0.439 126 V N 7.324 127.226 119.914 -0.020 0.000 2.347 126 V HA 0.449 4.567 4.120 -0.002 0.000 0.280 126 V C -0.190 175.890 176.094 -0.023 0.000 1.021 126 V CA -0.503 61.785 62.300 -0.021 0.000 0.847 126 V CB 0.877 32.680 31.823 -0.033 0.000 0.990 126 V HN 0.810 nan 8.190 nan 0.000 0.444 127 I N 5.163 125.728 120.570 -0.008 0.000 2.315 127 I HA 0.351 4.520 4.170 -0.002 0.000 0.291 127 I C -0.278 175.845 176.117 0.010 0.000 1.006 127 I CA -0.443 60.861 61.300 0.005 0.000 1.265 127 I CB 1.808 39.820 38.000 0.020 0.000 1.387 127 I HN 0.308 nan 8.210 nan 0.000 0.475 128 V N 5.745 125.661 119.914 0.002 0.000 2.350 128 V HA 0.471 4.590 4.120 -0.002 0.000 0.276 128 V C 0.135 176.288 176.094 0.098 0.000 1.028 128 V CA -0.180 62.130 62.300 0.017 0.000 0.860 128 V CB 1.270 33.030 31.823 -0.106 0.000 0.990 128 V HN 0.802 nan 8.190 nan 0.000 0.453 129 T N 2.894 117.556 114.554 0.180 0.000 2.841 129 T HA 0.914 5.263 4.350 -0.002 0.000 0.296 129 T C -0.247 174.577 174.700 0.207 0.000 1.166 129 T CA 0.353 62.552 62.100 0.165 0.000 1.007 129 T CB 1.967 70.894 68.868 0.098 0.000 1.253 129 T HN 1.323 nan 8.240 nan 0.000 0.511 130 G N 1.308 110.179 108.800 0.119 0.000 2.352 130 G HA2 0.256 4.215 3.960 -0.002 0.000 0.283 130 G HA3 0.256 4.215 3.960 -0.002 0.000 0.283 130 G C -1.486 173.425 174.900 0.019 0.000 1.308 130 G CA -0.944 44.181 45.100 0.041 0.000 0.892 130 G HN 0.789 nan 8.290 nan 0.000 0.504 131 K N 0.407 120.789 120.400 -0.030 0.000 2.484 131 K HA 0.403 4.722 4.320 -0.002 0.000 0.280 131 K C 1.245 177.845 176.600 -0.001 0.000 1.013 131 K CA 0.625 56.897 56.287 -0.024 0.000 1.029 131 K CB 0.188 32.656 32.500 -0.054 0.000 0.902 131 K HN 1.000 nan 8.250 nan 0.000 0.481 132 G N 3.183 111.989 108.800 0.010 0.000 2.341 132 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.231 132 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.231 132 G C 0.041 174.956 174.900 0.026 0.000 1.206 132 G CA -0.227 44.885 45.100 0.021 0.000 0.865 132 G HN 0.970 nan 8.290 nan 0.000 0.515 133 N N -0.283 118.443 118.700 0.043 0.000 2.716 133 N HA -0.214 4.525 4.740 -0.002 0.000 0.250 133 N C 1.670 177.226 175.510 0.077 0.000 1.033 133 N CA 1.061 54.145 53.050 0.057 0.000 0.727 133 N CB -1.061 37.445 38.487 0.032 0.000 0.950 133 N HN 0.714 nan 8.380 nan 0.000 0.541 134 S N -1.515 114.246 115.700 0.102 0.000 2.474 134 S HA 0.181 4.650 4.470 -0.002 0.000 0.235 134 S C 1.493 176.271 174.600 0.296 0.000 0.997 134 S CA 0.523 58.788 58.200 0.108 0.000 0.949 134 S CB 0.192 63.449 63.200 0.095 0.000 0.766 134 S HN 1.064 nan 8.310 nan 0.000 0.517 135 G N 1.598 110.584 108.800 0.311 0.000 2.255 135 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.239 135 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.239 135 G C 0.492 175.604 174.900 0.353 0.000 1.083 135 G CA 0.290 45.616 45.100 0.377 0.000 0.826 135 G HN 0.456 nan 8.290 nan 0.000 0.493 136 K N -0.748 119.818 120.400 0.277 0.000 2.025 136 K HA -0.046 4.273 4.320 -0.002 0.000 0.207 136 K C 2.688 179.314 176.600 0.043 0.000 1.049 136 K CA 1.747 58.123 56.287 0.149 0.000 0.933 136 K CB -0.264 32.332 32.500 0.160 0.000 0.714 136 K HN 0.336 nan 8.250 nan 0.000 0.438 137 T N 1.723 116.341 114.554 0.107 0.000 2.635 137 T HA -0.114 4.235 4.350 -0.002 0.000 0.267 137 T C -1.070 173.738 174.700 0.179 0.000 1.040 137 T CA 1.598 63.786 62.100 0.147 0.000 1.156 137 T CB -0.970 68.005 68.868 0.179 0.000 0.863 137 T HN 0.117 nan 8.240 nan 0.000 0.430 138 P HA -0.028 nan 4.420 nan 0.000 0.218 138 P C 1.646 178.934 177.300 -0.021 0.000 1.148 138 P CA 0.593 63.774 63.100 0.135 0.000 0.822 138 P CB -0.143 31.703 31.700 0.244 0.000 0.784 139 L N 0.207 121.346 121.223 -0.141 0.000 2.109 139 L HA -0.077 4.262 4.340 -0.002 0.000 0.207 139 L C 2.100 178.750 176.870 -0.367 0.000 1.086 139 L CA 1.918 56.527 54.840 -0.385 0.000 0.760 139 L CB -1.025 40.547 42.059 -0.811 0.000 0.910 139 L HN -0.055 nan 8.230 nan 0.000 0.437 140 V N -2.868 116.872 119.914 -0.291 0.000 2.407 140 V HA -0.249 3.870 4.120 -0.002 0.000 0.248 140 V C 2.509 178.338 176.094 -0.441 0.000 1.055 140 V CA 1.418 63.510 62.300 -0.347 0.000 1.049 140 V CB -1.170 30.475 31.823 -0.297 0.000 0.662 140 V HN 0.435 nan 8.190 nan 0.000 0.455 141 H N 1.034 119.952 119.070 -0.254 0.000 2.363 141 H HA 0.114 4.669 4.556 -0.002 0.000 0.301 141 H C 2.567 177.638 175.328 -0.428 0.000 1.074 141 H CA 1.905 57.768 56.048 -0.309 0.000 1.354 141 H CB -0.285 29.440 29.762 -0.062 0.000 1.397 141 H HN 0.571 nan 8.280 nan 0.000 0.516 142 A N 1.263 123.961 122.820 -0.203 0.000 1.908 142 A HA -0.128 4.191 4.320 -0.002 0.000 0.218 142 A C 2.679 180.012 177.584 -0.419 0.000 1.181 142 A CA 1.045 52.923 52.037 -0.264 0.000 0.627 142 A CB -0.942 17.924 19.000 -0.222 0.000 0.818 142 A HN 0.294 nan 8.150 nan 0.000 0.445 143 L N -0.788 120.161 121.223 -0.457 0.000 2.046 143 L HA -0.149 4.190 4.340 -0.002 0.000 0.208 143 L C 2.782 179.294 176.870 -0.596 0.000 1.077 143 L CA 1.113 55.636 54.840 -0.527 0.000 0.747 143 L CB -0.760 41.025 42.059 -0.457 0.000 0.896 143 L HN 0.527 nan 8.230 nan 0.000 0.432 144 G N 0.490 108.867 108.800 -0.705 0.000 2.491 144 G HA2 -0.367 3.592 3.960 -0.002 0.000 0.218 144 G HA3 -0.367 3.592 3.960 -0.002 0.000 0.218 144 G C 1.319 175.729 174.900 -0.816 0.000 1.180 144 G CA 1.226 45.742 45.100 -0.972 0.000 0.774 144 G HN 0.559 nan 8.290 nan 0.000 0.562 145 E N 1.030 120.793 120.200 -0.728 0.000 2.158 145 E HA 0.268 4.617 4.350 -0.002 0.000 0.191 145 E C 2.419 178.843 176.600 -0.294 0.000 0.982 145 E CA 1.432 57.693 56.400 -0.232 0.000 0.823 145 E CB -0.723 28.982 29.700 0.008 0.000 0.766 145 E HN 0.324 nan 8.360 nan 0.000 0.468 146 A N 1.291 123.797 122.820 -0.525 0.000 1.877 146 A HA -0.045 4.274 4.320 -0.002 0.000 0.216 146 A C 2.332 179.499 177.584 -0.694 0.000 1.186 146 A CA 1.547 53.057 52.037 -0.878 0.000 0.620 146 A CB -0.719 17.324 19.000 -1.595 0.000 0.822 146 A HN 0.331 nan 8.150 nan 0.000 0.443 147 L N -1.007 119.875 121.223 -0.568 0.000 2.270 147 L HA 0.007 4.345 4.340 -0.002 0.000 0.210 147 L C 2.734 179.472 176.870 -0.220 0.000 1.104 147 L CA 0.655 55.269 54.840 -0.376 0.000 0.804 147 L CB -0.733 41.093 42.059 -0.388 0.000 0.937 147 L HN 0.494 nan 8.230 nan 0.000 0.450 148 G N -0.182 108.503 108.800 -0.191 0.000 2.418 148 G HA2 0.056 4.015 3.960 -0.002 0.000 0.217 148 G HA3 0.056 4.015 3.960 -0.002 0.000 0.217 148 G C 1.267 176.133 174.900 -0.057 0.000 1.158 148 G CA 0.950 46.001 45.100 -0.082 0.000 0.771 148 G HN 0.517 nan 8.290 nan 0.000 0.545 149 G N 0.374 109.136 108.800 -0.063 0.000 2.675 149 G HA2 -0.393 3.566 3.960 -0.002 0.000 0.312 149 G HA3 -0.393 3.566 3.960 -0.002 0.000 0.312 149 G C 1.235 176.141 174.900 0.010 0.000 1.186 149 G CA 0.997 46.089 45.100 -0.012 0.000 0.965 149 G HN 0.548 nan 8.290 nan 0.000 0.548 150 K N 1.393 121.802 120.400 0.015 0.000 2.305 150 K HA 0.149 4.468 4.320 -0.002 0.000 0.199 150 K C 0.148 176.759 176.600 0.019 0.000 1.047 150 K CA 0.793 57.093 56.287 0.021 0.000 0.976 150 K CB 0.070 32.584 32.500 0.024 0.000 0.765 150 K HN 0.460 nan 8.250 nan 0.000 0.474 151 D N 1.327 121.735 120.400 0.014 0.000 2.229 151 D HA 0.138 4.777 4.640 -0.002 0.000 0.249 151 D C -0.277 176.036 176.300 0.022 0.000 1.027 151 D CA -0.260 53.752 54.000 0.019 0.000 0.923 151 D CB 1.211 42.018 40.800 0.011 0.000 1.174 151 D HN -0.129 nan 8.370 nan 0.000 0.443 152 K N 0.615 121.021 120.400 0.011 0.000 2.295 152 K HA 0.140 4.459 4.320 -0.002 0.000 0.270 152 K C -0.226 176.360 176.600 -0.024 0.000 1.011 152 K CA -0.319 55.946 56.287 -0.036 0.000 0.953 152 K CB 0.425 32.863 32.500 -0.103 0.000 0.956 152 K HN 0.412 nan 8.250 nan 0.000 0.477 153 Y N -0.846 119.383 120.300 -0.117 0.000 2.352 153 Y HA 0.581 5.130 4.550 -0.002 0.000 0.326 153 Y C -0.404 175.369 175.900 -0.212 0.000 1.166 153 Y CA -1.406 56.599 58.100 -0.159 0.000 1.182 153 Y CB 0.888 39.258 38.460 -0.151 0.000 1.216 153 Y HN 0.490 nan 8.280 nan 0.000 0.474 154 A N 2.446 125.150 122.820 -0.194 0.000 2.309 154 A HA 0.627 4.946 4.320 -0.002 0.000 0.298 154 A C -0.455 177.076 177.584 -0.089 0.000 1.165 154 A CA -0.617 51.236 52.037 -0.306 0.000 0.821 154 A CB 0.116 18.867 19.000 -0.416 0.000 1.102 154 A HN 0.823 nan 8.150 nan 0.000 0.500 155 T N 2.270 116.758 114.554 -0.110 0.000 2.772 155 T HA 0.467 4.816 4.350 -0.002 0.000 0.288 155 T C -0.414 174.261 174.700 -0.041 0.000 0.994 155 T CA -0.285 61.807 62.100 -0.013 0.000 0.951 155 T CB 1.004 69.912 68.868 0.068 0.000 0.933 155 T HN 0.390 nan 8.240 nan 0.000 0.447 156 V N 5.066 124.974 119.914 -0.010 0.000 2.370 156 V HA 0.442 4.561 4.120 -0.002 0.000 0.279 156 V C 0.373 176.497 176.094 0.050 0.000 1.029 156 V CA -0.779 61.536 62.300 0.025 0.000 0.870 156 V CB 0.961 32.818 31.823 0.057 0.000 0.984 156 V HN 0.705 nan 8.190 nan 0.000 0.451 157 R N 3.936 124.412 120.500 -0.040 0.000 2.460 157 R HA 0.694 5.033 4.340 -0.002 0.000 0.303 157 R C -1.352 174.973 176.300 0.041 0.000 0.968 157 R CA -0.474 55.495 56.100 -0.217 0.000 0.889 157 R CB 1.878 31.652 30.300 -0.877 0.000 1.123 157 R HN 0.593 nan 8.270 nan 0.000 0.455 158 F N 0.220 120.161 119.950 -0.016 0.000 2.622 158 F HA 0.365 4.891 4.527 -0.001 0.000 0.318 158 F C 0.314 176.173 175.800 0.098 0.000 1.135 158 F CA -0.296 57.669 58.000 -0.059 0.000 1.015 158 F CB 2.035 40.658 39.000 -0.629 0.000 1.275 158 F HN 0.703 nan 8.300 nan 0.000 0.457 159 G N 3.367 111.739 108.800 -0.713 0.000 2.273 159 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.280 159 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.280 159 G C -0.463 174.233 174.900 -0.340 0.000 1.047 159 G CA 0.338 44.990 45.100 -0.745 0.000 0.869 159 G HN 0.553 nan 8.290 nan 0.000 0.502 160 E N -0.444 119.569 120.200 -0.312 0.000 2.277 160 E HA 0.413 4.762 4.350 -0.002 0.000 0.266 160 E C -2.313 174.018 176.600 -0.449 0.000 0.901 160 E CA -2.011 54.118 56.400 -0.452 0.000 0.782 160 E CB 2.204 31.461 29.700 -0.738 0.000 1.228 160 E HN 0.077 nan 8.360 nan 0.000 0.424 161 P HA 0.241 nan 4.420 nan 0.000 0.220 161 P C -0.493 176.685 177.300 -0.205 0.000 1.778 161 P CA 0.187 63.162 63.100 -0.208 0.000 0.912 161 P CB -0.031 31.584 31.700 -0.142 0.000 1.861 162 L N -0.343 120.709 121.223 -0.285 0.000 2.283 162 L HA 0.458 4.797 4.340 -0.002 0.000 0.259 162 L C 0.740 177.605 176.870 -0.007 0.000 1.027 162 L CA -1.196 53.535 54.840 -0.180 0.000 0.828 162 L CB 1.862 43.744 42.059 -0.295 0.000 1.380 162 L HN -0.064 nan 8.230 nan 0.000 0.425 163 S N -0.323 115.411 115.700 0.058 0.000 2.549 163 S HA 0.371 4.839 4.470 -0.002 0.000 0.283 163 S C 1.012 175.715 174.600 0.172 0.000 1.320 163 S CA 0.173 58.425 58.200 0.087 0.000 1.058 163 S CB 0.906 64.137 63.200 0.052 0.000 0.882 163 S HN 1.146 nan 8.310 nan 0.000 0.498 164 G N 1.541 110.417 108.800 0.126 0.000 2.168 164 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.263 164 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.263 164 G C -0.128 174.848 174.900 0.128 0.000 0.977 164 G CA 0.457 45.619 45.100 0.104 0.000 0.659 164 G HN 0.846 nan 8.290 nan 0.000 0.533 165 Y N 0.725 121.027 120.300 0.003 0.000 2.393 165 Y HA 0.336 4.885 4.550 -0.002 0.000 0.338 165 Y C 1.027 176.931 175.900 0.007 0.000 1.029 165 Y CA -0.341 57.762 58.100 0.004 0.000 1.239 165 Y CB 0.624 39.062 38.460 -0.037 0.000 1.170 165 Y HN 0.279 nan 8.280 nan 0.000 0.515 166 N N 1.424 120.208 118.700 0.139 0.000 2.412 166 N HA -0.053 4.686 4.740 -0.002 0.000 0.254 166 N C 0.465 176.053 175.510 0.130 0.000 1.232 166 N CA 0.735 53.885 53.050 0.166 0.000 0.880 166 N CB 0.664 39.284 38.487 0.222 0.000 1.076 166 N HN 0.707 nan 8.380 nan 0.000 0.458 167 T N -1.415 113.187 114.554 0.081 0.000 3.170 167 T HA 0.147 4.496 4.350 -0.002 0.000 0.288 167 T C -0.210 174.607 174.700 0.194 0.000 0.992 167 T CA -0.575 61.467 62.100 -0.097 0.000 0.909 167 T CB -0.174 68.617 68.868 -0.128 0.000 1.133 167 T HN 0.436 nan 8.240 nan 0.000 0.530 168 D N 0.846 121.451 120.400 0.341 0.000 2.313 168 D HA 0.218 4.857 4.640 -0.002 0.000 0.239 168 D C 0.322 176.909 176.300 0.479 0.000 1.142 168 D CA -0.702 53.511 54.000 0.355 0.000 0.847 168 D CB 1.008 41.944 40.800 0.227 0.000 1.082 168 D HN 0.119 nan 8.370 nan 0.000 0.480 169 F N 4.997 125.152 119.950 0.342 0.000 2.216 169 F HA -0.212 4.314 4.527 -0.002 0.000 0.300 169 F C 1.531 177.429 175.800 0.163 0.000 1.085 169 F CA 1.305 59.436 58.000 0.219 0.000 1.326 169 F CB 0.193 39.317 39.000 0.207 0.000 1.027 169 F HN 0.333 nan 8.300 nan 0.000 0.497 170 N N 0.180 119.050 118.700 0.284 0.000 2.216 170 N HA -0.125 4.614 4.740 -0.002 0.000 0.183 170 N C 2.002 177.544 175.510 0.053 0.000 1.017 170 N CA 1.500 54.646 53.050 0.160 0.000 0.861 170 N CB -0.679 37.936 38.487 0.214 0.000 0.986 170 N HN 0.224 nan 8.380 nan 0.000 0.428 171 V N 0.994 120.965 119.914 0.095 0.000 2.407 171 V HA -0.196 3.923 4.120 -0.002 0.000 0.248 171 V C 1.972 178.080 176.094 0.024 0.000 1.055 171 V CA 1.144 63.489 62.300 0.075 0.000 1.049 171 V CB -0.671 31.225 31.823 0.121 0.000 0.662 171 V HN 0.166 nan 8.190 nan 0.000 0.455 172 F N 1.807 121.610 119.950 -0.245 0.000 2.069 172 F HA -0.208 4.319 4.527 -0.001 0.000 0.298 172 F C 2.390 177.908 175.800 -0.469 0.000 1.113 172 F CA 2.145 59.863 58.000 -0.469 0.000 1.214 172 F CB -0.724 37.648 39.000 -1.047 0.000 0.978 172 F HN 0.111 nan 8.300 nan 0.000 0.474 173 V N -1.415 118.085 119.914 -0.690 0.000 2.490 173 V HA -0.241 3.878 4.120 -0.002 0.000 0.250 173 V C 2.223 178.096 176.094 -0.369 0.000 1.061 173 V CA 2.330 64.257 62.300 -0.622 0.000 1.064 173 V CB -1.037 30.543 31.823 -0.406 0.000 0.670 173 V HN 0.514 nan 8.190 nan 0.000 0.461 174 D N 0.505 120.792 120.400 -0.189 0.000 2.117 174 D HA -0.228 4.411 4.640 -0.002 0.000 0.198 174 D C 1.751 177.913 176.300 -0.230 0.000 0.982 174 D CA 1.831 55.776 54.000 -0.093 0.000 0.828 174 D CB -0.062 40.778 40.800 0.066 0.000 0.967 174 D HN 0.506 nan 8.370 nan 0.000 0.464 175 D N 0.520 120.797 120.400 -0.204 0.000 2.104 175 D HA -0.129 4.510 4.640 -0.002 0.000 0.194 175 D C 2.273 178.413 176.300 -0.267 0.000 0.994 175 D CA 0.631 54.522 54.000 -0.182 0.000 0.830 175 D CB -0.333 40.410 40.800 -0.095 0.000 0.959 175 D HN 0.395 nan 8.370 nan 0.000 0.452 176 I N 0.941 121.258 120.570 -0.421 0.000 2.252 176 I HA -0.225 3.944 4.170 -0.002 0.000 0.245 176 I C 2.458 178.356 176.117 -0.366 0.000 1.102 176 I CA 0.872 61.920 61.300 -0.420 0.000 1.385 176 I CB -0.179 37.449 38.000 -0.621 0.000 1.064 176 I HN -0.078 nan 8.210 nan 0.000 0.414 177 A N 0.996 123.524 122.820 -0.485 0.000 1.858 177 A HA -0.267 4.052 4.320 -0.002 0.000 0.216 177 A C 2.430 179.722 177.584 -0.486 0.000 1.190 177 A CA 2.001 53.663 52.037 -0.625 0.000 0.617 177 A CB -0.707 17.550 19.000 -1.239 0.000 0.827 177 A HN 0.360 nan 8.150 nan 0.000 0.443 178 R N -0.325 119.910 120.500 -0.440 0.000 2.083 178 R HA -0.138 4.201 4.340 -0.002 0.000 0.237 178 R C 2.274 178.533 176.300 -0.069 0.000 1.137 178 R CA 1.730 57.693 56.100 -0.229 0.000 0.951 178 R CB -0.492 29.718 30.300 -0.150 0.000 0.851 178 R HN 0.429 nan 8.270 nan 0.000 0.434 179 A N 0.856 123.643 122.820 -0.054 0.000 1.883 179 A HA -0.187 4.132 4.320 -0.002 0.000 0.217 179 A C 2.253 179.908 177.584 0.120 0.000 1.186 179 A CA 1.841 53.923 52.037 0.076 0.000 0.624 179 A CB -0.493 18.498 19.000 -0.015 0.000 0.822 179 A HN 0.418 nan 8.150 nan 0.000 0.444 180 M N -0.824 118.804 119.600 0.046 0.000 2.319 180 M HA 0.011 4.490 4.480 -0.002 0.000 0.265 180 M C 1.896 178.354 176.300 0.263 0.000 1.068 180 M CA 0.904 56.300 55.300 0.160 0.000 1.118 180 M CB -0.327 32.340 32.600 0.113 0.000 1.395 180 M HN 0.345 nan 8.290 nan 0.000 0.435 181 L N -0.539 120.770 121.223 0.143 0.000 2.217 181 L HA -0.162 4.177 4.340 -0.002 0.000 0.211 181 L C 2.012 178.920 176.870 0.065 0.000 1.107 181 L CA 1.137 56.065 54.840 0.146 0.000 0.783 181 L CB -0.196 41.885 42.059 0.037 0.000 0.919 181 L HN 0.393 nan 8.230 nan 0.000 0.442 182 Q N -2.252 117.562 119.800 0.024 0.000 2.245 182 Q HA 0.213 4.552 4.340 -0.002 0.000 0.236 182 Q C -0.400 175.361 176.000 -0.398 0.000 0.842 182 Q CA 0.059 55.742 55.803 -0.199 0.000 0.945 182 Q CB 1.231 29.784 28.738 -0.308 0.000 1.122 182 Q HN 0.426 nan 8.270 nan 0.000 0.506 183 H N -0.883 118.343 119.070 0.259 0.000 2.996 183 H HA 0.243 4.798 4.556 -0.001 0.000 0.368 183 H C -0.110 175.135 175.328 -0.139 0.000 1.185 183 H CA -0.399 55.708 56.048 0.098 0.000 1.160 183 H CB 1.840 31.602 29.762 0.001 0.000 1.820 183 H HN -0.043 nan 8.280 nan 0.000 0.547 184 R N 1.324 121.491 120.500 -0.556 0.000 2.173 184 R HA 0.148 4.487 4.340 -0.002 0.000 0.208 184 R C -0.479 175.616 176.300 -0.340 0.000 1.035 184 R CA 0.610 56.130 56.100 -0.966 0.000 1.004 184 R CB 0.551 30.027 30.300 -1.374 0.000 0.917 184 R HN 0.215 nan 8.270 nan 0.000 0.462 185 V N 2.233 122.039 119.914 -0.181 0.000 2.443 185 V HA 0.418 4.537 4.120 -0.002 0.000 0.293 185 V C -0.711 175.363 176.094 -0.034 0.000 1.021 185 V CA -0.678 61.557 62.300 -0.109 0.000 0.848 185 V CB 1.734 33.490 31.823 -0.112 0.000 0.998 185 V HN 0.094 nan 8.190 nan 0.000 0.424 186 I N 4.613 125.157 120.570 -0.044 0.000 2.582 186 I HA 0.576 4.745 4.170 -0.002 0.000 0.292 186 I C -0.752 175.333 176.117 -0.053 0.000 1.066 186 I CA -0.890 60.395 61.300 -0.025 0.000 1.053 186 I CB 2.500 40.487 38.000 -0.022 0.000 1.241 186 I HN 0.264 nan 8.210 nan 0.000 0.421 187 V N 6.715 126.609 119.914 -0.033 0.000 2.495 187 V HA 0.496 4.615 4.120 -0.002 0.000 0.298 187 V C -0.178 175.891 176.094 -0.041 0.000 1.031 187 V CA -0.463 61.779 62.300 -0.095 0.000 0.871 187 V CB 2.008 33.716 31.823 -0.191 0.000 0.988 187 V HN 0.451 nan 8.190 nan 0.000 0.432 188 I N 4.044 124.605 120.570 -0.016 0.000 2.362 188 I HA 0.463 4.632 4.170 -0.002 0.000 0.289 188 I C -0.938 175.227 176.117 0.081 0.000 0.994 188 I CA -0.256 61.093 61.300 0.081 0.000 1.158 188 I CB 1.753 39.844 38.000 0.152 0.000 1.315 188 I HN 0.501 nan 8.210 nan 0.000 0.451 189 D N 5.040 125.517 120.400 0.128 0.000 2.389 189 D HA 0.443 5.082 4.640 -0.002 0.000 0.256 189 D C -0.787 175.677 176.300 0.273 0.000 1.239 189 D CA 0.019 54.124 54.000 0.174 0.000 0.925 189 D CB 1.233 42.148 40.800 0.192 0.000 1.145 189 D HN 0.592 nan 8.370 nan 0.000 0.542 190 S N 1.763 117.597 115.700 0.223 0.000 2.705 190 S HA 0.395 4.863 4.470 -0.002 0.000 0.280 190 S C -0.089 174.614 174.600 0.171 0.000 1.174 190 S CA -0.696 57.600 58.200 0.160 0.000 0.823 190 S CB 0.853 64.121 63.200 0.113 0.000 1.162 190 S HN 0.064 nan 8.310 nan 0.000 0.487 191 L N 1.505 122.820 121.223 0.153 0.000 2.558 191 L HA 0.397 4.736 4.340 -0.002 0.000 0.225 191 L C 2.354 179.311 176.870 0.145 0.000 1.128 191 L CA 0.820 55.764 54.840 0.173 0.000 0.868 191 L CB -1.284 40.868 42.059 0.155 0.000 1.006 191 L HN 0.938 nan 8.230 nan 0.000 0.454 192 K N 0.433 120.891 120.400 0.096 0.000 2.066 192 K HA -0.302 4.017 4.320 -0.002 0.000 0.221 192 K C 1.432 178.073 176.600 0.068 0.000 1.056 192 K CA 2.314 58.637 56.287 0.059 0.000 0.950 192 K CB 0.057 32.565 32.500 0.014 0.000 0.726 192 K HN 0.292 nan 8.250 nan 0.000 0.456 193 N N 0.083 118.826 118.700 0.071 0.000 2.463 193 N HA -0.068 4.671 4.740 -0.002 0.000 0.181 193 N C 1.465 177.109 175.510 0.225 0.000 1.078 193 N CA 0.984 54.086 53.050 0.087 0.000 0.902 193 N CB 0.258 38.712 38.487 -0.054 0.000 0.970 193 N HN 0.346 nan 8.380 nan 0.000 0.451 194 V N -1.578 118.508 119.914 0.286 0.000 2.488 194 V HA 0.101 4.220 4.120 -0.002 0.000 0.246 194 V C 1.253 177.457 176.094 0.183 0.000 1.046 194 V CA 0.557 63.040 62.300 0.304 0.000 1.053 194 V CB -0.325 31.713 31.823 0.359 0.000 0.679 194 V HN -0.034 nan 8.190 nan 0.000 0.458 208 S N 2.624 118.285 115.700 -0.065 0.000 2.589 208 S HA 0.318 4.787 4.470 -0.002 0.000 0.265 208 S C 0.927 175.494 174.600 -0.054 0.000 1.342 208 S CA -0.276 57.857 58.200 -0.111 0.000 1.005 208 S CB 1.217 64.263 63.200 -0.256 0.000 0.909 208 S HN 0.733 nan 8.310 nan 0.000 0.555 209 R N 1.395 121.869 120.500 -0.043 0.000 2.073 209 R HA -0.038 4.301 4.340 -0.002 0.000 0.234 209 R C 2.620 178.967 176.300 0.077 0.000 1.134 209 R CA 1.365 57.489 56.100 0.041 0.000 0.952 209 R CB -1.290 29.020 30.300 0.017 0.000 0.850 209 R HN 0.877 nan 8.270 nan 0.000 0.433 210 G N 0.974 109.749 108.800 -0.042 0.000 2.476 210 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.218 210 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.218 210 G C 1.552 176.486 174.900 0.057 0.000 1.164 210 G CA 1.023 46.126 45.100 0.005 0.000 0.768 210 G HN 0.439 nan 8.290 nan 0.000 0.560 211 A N 0.070 122.752 122.820 -0.230 0.000 1.930 211 A HA 0.148 4.467 4.320 -0.002 0.000 0.217 211 A C 2.179 179.854 177.584 0.152 0.000 1.175 211 A CA 1.510 53.564 52.037 0.028 0.000 0.627 211 A CB -0.483 18.481 19.000 -0.061 0.000 0.815 211 A HN 0.421 nan 8.150 nan 0.000 0.443 212 F N 1.257 121.214 119.950 0.011 0.000 2.146 212 F HA -0.150 4.376 4.527 -0.002 0.000 0.298 212 F C 1.715 177.546 175.800 0.052 0.000 1.096 212 F CA 1.926 59.945 58.000 0.031 0.000 1.275 212 F CB -0.124 38.881 39.000 0.008 0.000 1.008 212 F HN 0.217 nan 8.300 nan 0.000 0.480 213 D N 0.558 121.018 120.400 0.100 0.000 2.097 213 D HA -0.191 4.447 4.640 -0.002 0.000 0.195 213 D C 2.268 178.546 176.300 -0.038 0.000 0.989 213 D CA 1.394 55.406 54.000 0.020 0.000 0.827 213 D CB -0.741 40.131 40.800 0.119 0.000 0.966 213 D HN 0.306 nan 8.370 nan 0.000 0.456 214 L N 0.731 121.990 121.223 0.061 0.000 1.989 214 L HA -0.156 4.182 4.340 -0.002 0.000 0.211 214 L C 2.327 179.187 176.870 -0.017 0.000 1.071 214 L CA 1.452 56.322 54.840 0.050 0.000 0.749 214 L CB -0.634 41.535 42.059 0.183 0.000 0.890 214 L HN 0.028 nan 8.230 nan 0.000 0.431 215 L N -1.352 119.854 121.223 -0.028 0.000 2.042 215 L HA -0.239 4.100 4.340 -0.002 0.000 0.210 215 L C 2.415 179.206 176.870 -0.133 0.000 1.076 215 L CA 1.554 56.355 54.840 -0.065 0.000 0.749 215 L CB -0.725 41.292 42.059 -0.069 0.000 0.893 215 L HN 0.230 nan 8.230 nan 0.000 0.432 216 S N -0.797 114.753 115.700 -0.251 0.000 2.428 216 S HA -0.123 4.346 4.470 -0.002 0.000 0.230 216 S C 1.312 175.841 174.600 -0.118 0.000 1.014 216 S CA 1.084 59.137 58.200 -0.246 0.000 0.957 216 S CB -0.117 62.831 63.200 -0.421 0.000 0.784 216 S HN 0.441 nan 8.310 nan 0.000 0.499 217 D N 0.674 121.021 120.400 -0.089 0.000 2.324 217 D HA 0.212 4.851 4.640 -0.002 0.000 0.212 217 D C 1.683 177.961 176.300 -0.037 0.000 0.984 217 D CA 0.115 54.086 54.000 -0.048 0.000 0.885 217 D CB -0.123 40.649 40.800 -0.048 0.000 0.996 217 D HN 0.278 nan 8.370 nan 0.000 0.505 218 I N 0.924 121.466 120.570 -0.047 0.000 2.286 218 I HA -0.098 4.071 4.170 -0.002 0.000 0.245 218 I C 2.118 178.232 176.117 -0.006 0.000 1.104 218 I CA 1.209 62.483 61.300 -0.044 0.000 1.397 218 I CB 0.006 37.970 38.000 -0.059 0.000 1.072 218 I HN -0.017 nan 8.210 nan 0.000 0.417 219 G N 0.106 108.904 108.800 -0.004 0.000 2.418 219 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.217 219 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.217 219 G C 1.742 176.661 174.900 0.031 0.000 1.158 219 G CA 0.730 45.834 45.100 0.006 0.000 0.771 219 G HN 0.540 nan 8.290 nan 0.000 0.545 220 A N 0.616 123.461 122.820 0.041 0.000 1.877 220 A HA 0.013 4.332 4.320 -0.002 0.000 0.216 220 A C 2.479 180.166 177.584 0.171 0.000 1.186 220 A CA 1.900 53.987 52.037 0.083 0.000 0.620 220 A CB -0.383 18.664 19.000 0.078 0.000 0.822 220 A HN 0.382 nan 8.150 nan 0.000 0.443 221 M N -0.511 119.190 119.600 0.169 0.000 2.117 221 M HA -0.162 4.317 4.480 -0.002 0.000 0.262 221 M C 2.518 179.093 176.300 0.457 0.000 1.065 221 M CA 1.594 57.089 55.300 0.324 0.000 1.114 221 M CB -0.395 32.208 32.600 0.004 0.000 1.361 221 M HN 0.484 nan 8.290 nan 0.000 0.408 222 A N 0.203 123.157 122.820 0.223 0.000 1.873 222 A HA 0.001 4.320 4.320 -0.002 0.000 0.215 222 A C 2.377 180.039 177.584 0.130 0.000 1.186 222 A CA 1.750 53.897 52.037 0.183 0.000 0.616 222 A CB -1.054 17.995 19.000 0.082 0.000 0.823 222 A HN 0.478 nan 8.150 nan 0.000 0.442 223 A N -0.452 122.404 122.820 0.060 0.000 1.908 223 A HA -0.118 4.201 4.320 -0.002 0.000 0.218 223 A C 2.436 179.975 177.584 -0.075 0.000 1.181 223 A CA 2.221 54.224 52.037 -0.057 0.000 0.627 223 A CB -0.903 18.057 19.000 -0.067 0.000 0.818 223 A HN 0.450 nan 8.150 nan 0.000 0.445 224 S N -1.016 114.747 115.700 0.105 0.000 2.382 224 S HA -0.137 4.332 4.470 -0.002 0.000 0.228 224 S C 2.092 176.786 174.600 0.157 0.000 1.027 224 S CA 1.604 59.903 58.200 0.165 0.000 0.991 224 S CB -0.257 63.077 63.200 0.223 0.000 0.823 224 S HN 0.645 nan 8.310 nan 0.000 0.469 225 R N 0.948 121.505 120.500 0.095 0.000 2.115 225 R HA 0.079 4.418 4.340 -0.002 0.000 0.226 225 R C 1.349 177.836 176.300 0.311 0.000 1.100 225 R CA 1.315 57.452 56.100 0.062 0.000 0.980 225 R CB -0.576 29.842 30.300 0.196 0.000 0.875 225 R HN 0.395 nan 8.270 nan 0.000 0.445 226 G N -0.624 108.285 108.800 0.181 0.000 2.136 226 G HA2 -0.282 3.676 3.960 -0.002 0.000 0.242 226 G HA3 -0.282 3.676 3.960 -0.002 0.000 0.242 226 G C 0.270 175.307 174.900 0.229 0.000 0.989 226 G CA 0.299 45.487 45.100 0.146 0.000 0.682 226 G HN 0.614 nan 8.290 nan 0.000 0.522 227 C N -0.982 118.450 119.300 0.220 0.000 2.351 227 C HA 0.894 5.353 4.460 -0.002 0.000 0.359 227 C C 0.829 175.834 174.990 0.025 0.000 1.193 227 C CA -0.941 58.126 59.018 0.082 0.000 2.270 227 C CB 1.756 29.583 27.740 0.146 0.000 2.369 227 C HN 1.002 nan 8.230 nan 0.000 0.553 228 V N 2.628 122.522 119.914 -0.032 0.000 2.459 228 V HA 0.650 4.769 4.120 -0.002 0.000 0.295 228 V C -0.514 175.554 176.094 -0.044 0.000 1.029 228 V CA -0.213 62.066 62.300 -0.035 0.000 0.874 228 V CB 1.731 33.522 31.823 -0.053 0.000 0.985 228 V HN 0.912 nan 8.190 nan 0.000 0.438 229 V N 8.334 128.229 119.914 -0.033 0.000 2.347 229 V HA 0.487 4.606 4.120 -0.002 0.000 0.280 229 V C -0.019 176.042 176.094 -0.055 0.000 1.021 229 V CA -0.353 61.923 62.300 -0.041 0.000 0.847 229 V CB 1.453 33.260 31.823 -0.028 0.000 0.990 229 V HN 0.717 nan 8.190 nan 0.000 0.444 230 I N 4.861 125.380 120.570 -0.084 0.000 2.330 230 I HA 0.638 4.807 4.170 -0.002 0.000 0.286 230 I C 0.393 176.459 176.117 -0.086 0.000 1.025 230 I CA -0.199 61.035 61.300 -0.110 0.000 1.197 230 I CB 1.265 39.151 38.000 -0.189 0.000 1.358 230 I HN 0.645 nan 8.210 nan 0.000 0.467 231 A N 4.568 127.361 122.820 -0.045 0.000 2.304 231 A HA 0.573 4.892 4.320 -0.002 0.000 0.314 231 A C -0.107 177.480 177.584 0.004 0.000 1.187 231 A CA -0.462 51.576 52.037 0.001 0.000 0.810 231 A CB 1.388 20.414 19.000 0.042 0.000 1.183 231 A HN 0.561 nan 8.150 nan 0.000 0.487 232 S N 1.685 117.394 115.700 0.015 0.000 2.549 232 S HA 0.374 4.843 4.470 -0.002 0.000 0.279 232 S C 0.598 175.237 174.600 0.065 0.000 1.321 232 S CA -0.254 57.966 58.200 0.034 0.000 1.054 232 S CB 0.369 63.595 63.200 0.043 0.000 0.899 232 S HN 0.734 nan 8.310 nan 0.000 0.497 233 L N 5.710 126.974 121.223 0.068 0.000 3.211 233 L HA 0.702 5.041 4.340 -0.002 0.000 0.175 233 L C 0.777 177.689 176.870 0.070 0.000 1.378 233 L CA 1.325 56.209 54.840 0.073 0.000 0.987 233 L CB -0.804 41.296 42.059 0.067 0.000 1.457 233 L HN 0.949 nan 8.230 nan 0.000 0.628 234 G N 1.146 109.987 108.800 0.068 0.000 3.396 234 G HA2 -0.098 3.860 3.960 -0.002 0.000 0.682 234 G HA3 -0.098 3.860 3.960 -0.002 0.000 0.682 234 G C -2.588 172.340 174.900 0.047 0.000 0.924 234 G CA -0.314 44.821 45.100 0.059 0.000 0.770 234 G HN 0.371 nan 8.290 nan 0.000 0.484 235 P HA 0.209 nan 4.420 nan 0.000 0.271 235 P C 0.895 178.210 177.300 0.025 0.000 1.233 235 P CA 0.142 63.261 63.100 0.032 0.000 0.764 235 P CB 1.422 33.138 31.700 0.027 0.000 0.825 236 T N 1.233 115.800 114.554 0.021 0.000 3.098 236 T HA 0.045 4.393 4.350 -0.002 0.000 0.266 236 T C 0.453 175.157 174.700 0.007 0.000 1.145 236 T CA 0.958 63.065 62.100 0.011 0.000 1.092 236 T CB -0.057 68.816 68.868 0.009 0.000 0.908 236 T HN 0.439 nan 8.240 nan 0.000 0.526 237 S N 0.139 115.845 115.700 0.010 0.000 2.607 237 S HA 0.526 4.995 4.470 -0.002 0.000 0.273 237 S C -0.964 173.641 174.600 0.008 0.000 1.148 237 S CA -0.940 57.264 58.200 0.006 0.000 0.833 237 S CB 1.626 64.829 63.200 0.005 0.000 1.130 237 S HN 0.577 nan 8.310 nan 0.000 0.470 238 N N 1.314 120.017 118.700 0.005 0.000 4.065 238 N HA -0.140 4.599 4.740 -0.002 0.000 0.309 238 N C -1.660 173.853 175.510 0.004 0.000 2.189 238 N CA 0.275 53.327 53.050 0.004 0.000 2.863 238 N CB 0.013 38.503 38.487 0.005 0.000 0.362 238 N HN 0.626 nan 8.380 nan 0.000 0.685 239 D N 1.192 121.593 120.400 0.001 0.000 2.894 239 D HA 0.168 4.807 4.640 -0.002 0.000 0.248 239 D C -0.129 176.169 176.300 -0.003 0.000 1.291 239 D CA 0.100 54.099 54.000 -0.001 0.000 0.840 239 D CB 0.100 40.898 40.800 -0.004 0.000 1.044 239 D HN 0.514 nan 8.370 nan 0.000 0.484 240 D N -0.559 119.840 120.400 -0.001 0.000 2.443 240 D HA 0.198 4.836 4.640 -0.002 0.000 0.249 240 D C 0.701 177.001 176.300 -0.000 0.000 1.218 240 D CA -0.378 53.622 54.000 -0.001 0.000 1.108 240 D CB 0.948 41.749 40.800 0.001 0.000 1.197 240 D HN -0.190 nan 8.370 nan 0.000 0.600 241 K N 0.268 120.669 120.400 0.001 0.000 2.500 241 K HA 0.268 4.587 4.320 -0.002 0.000 0.206 241 K C 1.230 177.834 176.600 0.006 0.000 1.034 241 K CA -0.059 56.230 56.287 0.002 0.000 1.179 241 K CB -0.114 32.387 32.500 0.002 0.000 0.884 241 K HN 0.334 nan 8.250 nan 0.000 0.493 242 I N 0.622 121.197 120.570 0.008 0.000 3.001 242 I HA -0.101 4.068 4.170 -0.002 0.000 0.268 242 I C 0.130 176.256 176.117 0.014 0.000 1.267 242 I CA 0.528 61.835 61.300 0.012 0.000 1.472 242 I CB 0.503 38.511 38.000 0.013 0.000 1.089 242 I HN -0.134 nan 8.210 nan 0.000 0.468 243 V N 2.159 122.080 119.914 0.011 0.000 2.085 243 V HA -0.005 4.114 4.120 -0.002 0.000 0.282 243 V C 0.672 176.773 176.094 0.011 0.000 1.787 243 V CA 0.792 63.098 62.300 0.011 0.000 1.715 243 V CB -0.920 30.905 31.823 0.004 0.000 1.501 243 V HN 0.493 nan 8.190 nan 0.000 0.506 244 E N -0.174 120.035 120.200 0.015 0.000 1.833 244 E HA -0.016 4.333 4.350 -0.002 0.000 0.220 244 E C 1.081 177.692 176.600 0.019 0.000 1.055 244 E CA 0.237 56.646 56.400 0.014 0.000 1.368 244 E CB -0.476 29.230 29.700 0.010 0.000 4.088 244 E HN 0.280 nan 8.360 nan 0.000 0.925 245 L N 1.718 122.953 121.223 0.020 0.000 1.943 245 L HA -0.054 4.285 4.340 -0.002 0.000 0.215 245 L C 2.190 179.079 176.870 0.031 0.000 1.074 245 L CA 2.807 57.663 54.840 0.025 0.000 0.759 245 L CB -1.223 40.851 42.059 0.026 0.000 0.888 245 L HN 0.217 nan 8.230 nan 0.000 0.433 246 V N -1.729 118.205 119.914 0.033 0.000 2.626 246 V HA -0.187 3.932 4.120 -0.002 0.000 0.252 246 V C 2.465 178.581 176.094 0.036 0.000 1.067 246 V CA 2.029 64.352 62.300 0.039 0.000 1.081 246 V CB -1.364 30.485 31.823 0.043 0.000 0.686 246 V HN 0.669 nan 8.190 nan 0.000 0.468 247 K N -0.292 120.127 120.400 0.031 0.000 2.487 247 K HA -0.012 4.307 4.320 -0.002 0.000 0.192 247 K C 1.713 178.326 176.600 0.022 0.000 1.027 247 K CA 0.796 57.100 56.287 0.028 0.000 1.054 247 K CB 0.148 32.664 32.500 0.025 0.000 0.824 247 K HN 0.485 nan 8.250 nan 0.000 0.510 248 E N -0.668 119.545 120.200 0.023 0.000 2.399 248 E HA 0.219 4.568 4.350 -0.002 0.000 0.205 248 E C 1.352 177.966 176.600 0.023 0.000 0.906 248 E CA 0.569 56.981 56.400 0.020 0.000 0.998 248 E CB 0.388 30.100 29.700 0.019 0.000 1.002 248 E HN 0.318 nan 8.360 nan 0.000 0.501 249 A N 0.262 123.099 122.820 0.030 0.000 1.972 249 A HA -0.154 4.165 4.320 -0.002 0.000 0.219 249 A C 2.184 179.782 177.584 0.023 0.000 1.169 249 A CA 1.875 53.930 52.037 0.031 0.000 0.635 249 A CB -0.452 18.573 19.000 0.043 0.000 0.810 249 A HN 0.193 nan 8.150 nan 0.000 0.446 250 S N -0.624 115.092 115.700 0.025 0.000 2.345 250 S HA -0.126 4.343 4.470 -0.002 0.000 0.220 250 S C 2.057 176.664 174.600 0.012 0.000 1.031 250 S CA 1.426 59.639 58.200 0.022 0.000 0.996 250 S CB -0.324 62.893 63.200 0.029 0.000 0.882 250 S HN 0.630 nan 8.310 nan 0.000 0.445 251 R N 1.964 122.471 120.500 0.011 0.000 2.127 251 R HA -0.089 4.250 4.340 -0.002 0.000 0.238 251 R C 2.348 178.648 176.300 -0.000 0.000 1.134 251 R CA 1.927 58.029 56.100 0.004 0.000 0.975 251 R CB -0.500 29.803 30.300 0.005 0.000 0.865 251 R HN 0.526 nan 8.270 nan 0.000 0.447 252 S N -1.056 114.647 115.700 0.004 0.000 2.406 252 S HA 0.064 4.533 4.470 -0.002 0.000 0.224 252 S C 1.322 175.918 174.600 -0.007 0.000 1.030 252 S CA 0.579 58.780 58.200 0.002 0.000 0.958 252 S CB -0.038 63.168 63.200 0.010 0.000 0.811 252 S HN 0.288 nan 8.310 nan 0.000 0.489 253 N N 1.969 120.664 118.700 -0.009 0.000 2.236 253 N HA 0.196 4.935 4.740 -0.002 0.000 0.196 253 N C -0.168 175.332 175.510 -0.016 0.000 1.114 253 N CA 0.400 53.438 53.050 -0.020 0.000 0.859 253 N CB 0.850 39.318 38.487 -0.031 0.000 0.982 253 N HN 0.645 nan 8.380 nan 0.000 0.493 254 S N -1.372 114.320 115.700 -0.012 0.000 2.472 254 S HA 0.367 4.836 4.470 -0.002 0.000 0.303 254 S C 1.069 175.654 174.600 -0.024 0.000 1.099 254 S CA -0.546 57.646 58.200 -0.014 0.000 1.077 254 S CB 1.997 65.193 63.200 -0.007 0.000 1.031 254 S HN -0.014 nan 8.310 nan 0.000 0.487 255 T N 2.542 117.079 114.554 -0.029 0.000 2.812 255 T HA 0.113 4.462 4.350 -0.002 0.000 0.264 255 T C 0.479 175.148 174.700 -0.053 0.000 1.042 255 T CA 0.893 62.965 62.100 -0.047 0.000 1.140 255 T CB -0.197 68.643 68.868 -0.047 0.000 0.870 255 T HN 0.669 nan 8.240 nan 0.000 0.445 256 S N 0.187 115.868 115.700 -0.032 0.000 2.599 256 S HA 0.733 5.202 4.470 -0.002 0.000 0.287 256 S C -1.541 173.050 174.600 -0.016 0.000 1.105 256 S CA -0.819 57.364 58.200 -0.028 0.000 0.899 256 S CB 2.403 65.604 63.200 0.001 0.000 1.100 256 S HN 0.134 nan 8.310 nan 0.000 0.482 257 L N 2.090 123.303 121.223 -0.017 0.000 2.385 257 L HA 0.722 5.061 4.340 -0.002 0.000 0.273 257 L C -1.523 175.353 176.870 0.010 0.000 0.990 257 L CA -0.471 54.369 54.840 0.001 0.000 0.821 257 L CB 1.822 43.881 42.059 -0.001 0.000 1.279 257 L HN 0.529 nan 8.230 nan 0.000 0.412 258 V N 6.043 125.982 119.914 0.041 0.000 2.407 258 V HA 0.553 4.672 4.120 -0.002 0.000 0.291 258 V C -0.244 175.994 176.094 0.239 0.000 1.018 258 V CA -0.529 61.826 62.300 0.092 0.000 0.842 258 V CB 1.504 33.329 31.823 0.003 0.000 0.996 258 V HN 0.679 nan 8.190 nan 0.000 0.426 259 I N 2.342 123.080 120.570 0.279 0.000 2.545 259 I HA 0.815 4.984 4.170 -0.002 0.000 0.292 259 I C 0.359 176.546 176.117 0.118 0.000 1.040 259 I CA -0.455 60.988 61.300 0.239 0.000 1.068 259 I CB 2.448 40.493 38.000 0.075 0.000 1.251 259 I HN 0.582 nan 8.210 nan 0.000 0.424 260 S N 3.482 119.001 115.700 -0.301 0.000 2.593 260 S HA 0.509 4.978 4.470 -0.002 0.000 0.269 260 S C 0.364 174.703 174.600 -0.436 0.000 1.334 260 S CA 0.068 57.705 58.200 -0.938 0.000 1.015 260 S CB 1.056 63.561 63.200 -1.158 0.000 0.912 260 S HN 0.919 nan 8.310 nan 0.000 0.541 261 T N -1.913 112.388 114.554 -0.422 0.000 2.804 261 T HA 0.460 4.809 4.350 -0.002 0.000 0.272 261 T C 0.182 174.763 174.700 -0.199 0.000 0.986 261 T CA -0.233 61.732 62.100 -0.225 0.000 0.999 261 T CB 0.623 69.398 68.868 -0.156 0.000 1.307 261 T HN 0.555 nan 8.240 nan 0.000 0.586 262 D N -0.334 119.991 120.400 -0.124 0.000 2.347 262 D HA 0.073 4.712 4.640 -0.002 0.000 0.215 262 D C 0.575 176.823 176.300 -0.087 0.000 0.976 262 D CA 0.079 54.022 54.000 -0.095 0.000 0.884 262 D CB -0.557 40.206 40.800 -0.061 0.000 0.915 262 D HN 0.314 nan 8.370 nan 0.000 0.526 263 V N 1.648 121.505 119.914 -0.096 0.000 2.465 263 V HA 0.083 4.202 4.120 -0.002 0.000 0.279 263 V C -0.027 176.014 176.094 -0.089 0.000 1.045 263 V CA -0.921 61.338 62.300 -0.068 0.000 0.938 263 V CB 1.250 33.049 31.823 -0.040 0.000 0.986 263 V HN -0.044 nan 8.190 nan 0.000 0.467 264 D N 4.101 124.474 120.400 -0.044 0.000 2.570 264 D HA 0.262 4.900 4.640 -0.002 0.000 0.243 264 D C 1.225 177.524 176.300 -0.001 0.000 1.171 264 D CA 1.948 55.939 54.000 -0.016 0.000 0.879 264 D CB 0.549 41.367 40.800 0.030 0.000 1.143 264 D HN 1.012 nan 8.370 nan 0.000 0.511 265 G N 2.636 111.432 108.800 -0.006 0.000 2.179 265 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.260 265 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.260 265 G C 0.354 175.309 174.900 0.092 0.000 0.977 265 G CA 0.330 45.475 45.100 0.075 0.000 0.641 265 G HN 0.582 nan 8.290 nan 0.000 0.533 266 E N -0.569 119.587 120.200 -0.073 0.000 2.191 266 E HA 0.587 4.936 4.350 -0.002 0.000 0.278 266 E C -0.774 175.692 176.600 -0.222 0.000 0.972 266 E CA -1.089 55.298 56.400 -0.022 0.000 0.804 266 E CB 0.852 30.534 29.700 -0.030 0.000 1.110 266 E HN 0.256 nan 8.360 nan 0.000 0.394 267 W N 1.725 123.012 121.300 -0.021 0.000 2.936 267 W HA 0.339 4.998 4.660 -0.002 0.000 0.338 267 W C -0.471 176.017 176.519 -0.051 0.000 1.121 267 W CA -0.590 56.736 57.345 -0.033 0.000 1.209 267 W CB 1.614 31.052 29.460 -0.036 0.000 1.420 267 W HN 0.352 nan 8.180 nan 0.000 0.516 268 Q N 1.378 121.267 119.800 0.148 0.000 2.293 268 Q HA 0.568 4.907 4.340 -0.002 0.000 0.261 268 Q C -0.953 175.033 176.000 -0.024 0.000 0.960 268 Q CA -0.806 55.011 55.803 0.022 0.000 0.882 268 Q CB 2.325 31.056 28.738 -0.011 0.000 1.275 268 Q HN 0.256 nan 8.270 nan 0.000 0.445 269 V N 4.632 124.416 119.914 -0.217 0.000 2.347 269 V HA 0.343 4.462 4.120 -0.002 0.000 0.280 269 V C -0.686 175.244 176.094 -0.275 0.000 1.021 269 V CA -0.658 61.464 62.300 -0.297 0.000 0.847 269 V CB 0.960 32.406 31.823 -0.629 0.000 0.990 269 V HN 0.558 nan 8.190 nan 0.000 0.444 270 L N 4.788 125.928 121.223 -0.139 0.000 2.305 270 L HA 0.682 5.021 4.340 -0.002 0.000 0.284 270 L C 0.254 177.065 176.870 -0.099 0.000 1.013 270 L CA 0.160 54.937 54.840 -0.106 0.000 0.819 270 L CB 2.009 44.030 42.059 -0.064 0.000 1.227 270 L HN 0.599 nan 8.230 nan 0.000 0.417 271 T N 2.280 116.761 114.554 -0.121 0.000 2.841 271 T HA 0.497 4.846 4.350 -0.002 0.000 0.285 271 T C -0.107 174.467 174.700 -0.211 0.000 0.991 271 T CA -0.802 61.203 62.100 -0.157 0.000 0.966 271 T CB 1.223 69.973 68.868 -0.196 0.000 0.962 271 T HN 0.356 nan 8.240 nan 0.000 0.438 272 R N 1.736 122.118 120.500 -0.198 0.000 2.267 272 R HA 0.325 4.664 4.340 -0.002 0.000 0.319 272 R C 1.398 177.476 176.300 -0.369 0.000 1.067 272 R CA -0.264 55.705 56.100 -0.217 0.000 0.936 272 R CB 0.376 30.594 30.300 -0.137 0.000 1.006 272 R HN 0.792 nan 8.270 nan 0.000 0.452 273 T N -1.047 113.226 114.554 -0.469 0.000 3.060 273 T HA 0.294 4.643 4.350 -0.002 0.000 0.249 273 T C 0.878 175.328 174.700 -0.416 0.000 1.079 273 T CA 0.215 61.827 62.100 -0.813 0.000 1.013 273 T CB 0.565 68.834 68.868 -0.999 0.000 0.975 273 T HN 0.713 nan 8.240 nan 0.000 0.518 274 G N 0.679 109.341 108.800 -0.229 0.000 2.343 274 G HA2 0.264 4.223 3.960 -0.002 0.000 0.289 274 G HA3 0.264 4.223 3.960 -0.002 0.000 0.289 274 G C -1.813 173.044 174.900 -0.072 0.000 1.295 274 G CA -0.874 44.150 45.100 -0.128 0.000 0.869 274 G HN 0.311 nan 8.290 nan 0.000 0.522 275 E N 0.327 120.502 120.200 -0.041 0.000 2.406 275 E HA 0.392 4.741 4.350 -0.002 0.000 0.258 275 E C 1.401 178.004 176.600 0.006 0.000 1.043 275 E CA 1.089 57.483 56.400 -0.011 0.000 0.929 275 E CB -0.243 29.459 29.700 0.003 0.000 0.969 275 E HN 2.175 nan 8.360 nan 0.000 0.462 276 G N 4.041 112.852 108.800 0.018 0.000 2.189 276 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.267 276 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.267 276 G C 0.282 175.202 174.900 0.033 0.000 0.975 276 G CA 0.573 45.696 45.100 0.040 0.000 0.644 276 G HN 0.478 nan 8.290 nan 0.000 0.537 277 L N -0.646 120.586 121.223 0.016 0.000 2.469 277 L HA 0.594 4.933 4.340 -0.002 0.000 0.253 277 L C 0.980 177.857 176.870 0.011 0.000 1.143 277 L CA -1.060 53.802 54.840 0.037 0.000 0.804 277 L CB 0.493 42.582 42.059 0.050 0.000 1.214 277 L HN 0.159 nan 8.230 nan 0.000 0.476 278 Q N 0.785 120.608 119.800 0.039 0.000 2.352 278 Q HA 0.152 4.491 4.340 -0.002 0.000 0.260 278 Q C -0.895 175.083 176.000 -0.037 0.000 0.976 278 Q CA 0.274 56.089 55.803 0.020 0.000 0.881 278 Q CB 0.748 29.523 28.738 0.062 0.000 1.235 278 Q HN 0.276 nan 8.270 nan 0.000 0.419 279 R N 3.085 123.560 120.500 -0.042 0.000 2.265 279 R HA 0.402 4.741 4.340 -0.002 0.000 0.314 279 R C -0.522 175.746 176.300 -0.054 0.000 1.053 279 R CA -0.319 55.735 56.100 -0.075 0.000 0.931 279 R CB 0.606 30.870 30.300 -0.060 0.000 1.024 279 R HN 0.562 nan 8.270 nan 0.000 0.457 280 L N 1.070 122.245 121.223 -0.081 0.000 2.375 280 L HA 0.502 4.841 4.340 -0.002 0.000 0.268 280 L C 0.444 177.291 176.870 -0.037 0.000 1.058 280 L CA -0.564 54.259 54.840 -0.027 0.000 0.803 280 L CB 1.926 43.985 42.059 0.000 0.000 1.212 280 L HN 0.514 nan 8.230 nan 0.000 0.451 281 T N 0.880 115.431 114.554 -0.006 0.000 2.893 281 T HA 0.551 4.900 4.350 -0.002 0.000 0.293 281 T C -1.200 173.500 174.700 0.001 0.000 1.027 281 T CA -0.449 61.624 62.100 -0.045 0.000 0.988 281 T CB 0.706 69.555 68.868 -0.030 0.000 1.043 281 T HN 0.830 nan 8.240 nan 0.000 0.461 282 H N 0.508 119.504 119.070 -0.124 0.000 2.990 282 H HA 0.648 5.203 4.556 -0.002 0.000 0.336 282 H C -1.214 174.051 175.328 -0.106 0.000 1.306 282 H CA -0.834 55.106 56.048 -0.181 0.000 1.118 282 H CB 1.245 30.674 29.762 -0.554 0.000 1.856 282 H HN 0.683 nan 8.280 nan 0.000 0.538 283 T N 0.290 114.895 114.554 0.085 0.000 2.918 283 T HA 0.561 4.910 4.350 -0.002 0.000 0.286 283 T C -0.667 174.155 174.700 0.204 0.000 1.026 283 T CA -0.899 61.258 62.100 0.095 0.000 1.031 283 T CB 1.496 70.421 68.868 0.095 0.000 1.046 283 T HN 0.241 nan 8.240 nan 0.000 0.479 284 L N 2.528 123.868 121.223 0.195 0.000 2.341 284 L HA 0.518 4.857 4.340 -0.002 0.000 0.278 284 L C -0.275 176.705 176.870 0.184 0.000 1.005 284 L CA -0.508 54.463 54.840 0.217 0.000 0.818 284 L CB 1.908 44.090 42.059 0.206 0.000 1.259 284 L HN 0.717 nan 8.230 nan 0.000 0.418 285 Q N 1.998 121.873 119.800 0.126 0.000 2.274 285 Q HA 0.774 5.113 4.340 -0.002 0.000 0.260 285 Q C -0.191 175.674 176.000 -0.224 0.000 0.974 285 Q CA -0.480 55.352 55.803 0.048 0.000 0.876 285 Q CB 2.374 31.212 28.738 0.167 0.000 1.297 285 Q HN 0.738 nan 8.270 nan 0.000 0.446 286 T N -1.989 112.386 114.554 -0.298 0.000 2.883 286 T HA 0.839 5.188 4.350 -0.002 0.000 0.301 286 T C -0.547 173.926 174.700 -0.378 0.000 1.158 286 T CA -0.700 61.138 62.100 -0.437 0.000 1.007 286 T CB 1.811 70.574 68.868 -0.175 0.000 1.186 286 T HN 0.612 nan 8.240 nan 0.000 0.499 287 S N 0.379 115.886 115.700 -0.323 0.000 2.570 287 S HA 0.661 5.130 4.470 -0.002 0.000 0.270 287 S C -1.873 172.630 174.600 -0.161 0.000 1.149 287 S CA -1.024 57.119 58.200 -0.096 0.000 0.837 287 S CB 0.814 64.127 63.200 0.188 0.000 1.124 287 S HN 0.736 nan 8.310 nan 0.000 0.465 288 Y N 0.779 121.121 120.300 0.069 0.000 2.323 288 Y HA 0.679 5.228 4.550 -0.002 0.000 0.331 288 Y C 1.224 177.151 175.900 0.046 0.000 1.092 288 Y CA 0.522 58.654 58.100 0.053 0.000 1.150 288 Y CB 1.614 40.103 38.460 0.047 0.000 1.200 288 Y HN 1.100 nan 8.280 nan 0.000 0.472 289 G N 1.029 109.946 108.800 0.195 0.000 2.890 289 G HA2 0.242 4.201 3.960 -0.002 0.000 0.189 289 G HA3 0.242 4.201 3.960 -0.002 0.000 0.189 289 G C -0.970 173.970 174.900 0.066 0.000 1.342 289 G CA -0.787 44.376 45.100 0.106 0.000 1.026 289 G HN 0.568 nan 8.290 nan 0.000 0.579 290 E N -0.118 120.066 120.200 -0.028 0.000 2.384 290 E HA 0.143 4.492 4.350 -0.002 0.000 0.266 290 E C -0.220 176.301 176.600 -0.132 0.000 1.012 290 E CA -0.190 56.095 56.400 -0.191 0.000 0.901 290 E CB 0.070 29.565 29.700 -0.341 0.000 0.967 290 E HN 0.549 nan 8.360 nan 0.000 0.435 291 H N 2.175 121.268 119.070 0.038 0.000 2.862 291 H HA -0.165 4.390 4.556 -0.002 0.000 0.290 291 H C 0.197 175.553 175.328 0.046 0.000 1.211 291 H CA 0.787 56.851 56.048 0.027 0.000 1.140 291 H CB -2.137 27.636 29.762 0.019 0.000 1.341 291 H HN 0.588 nan 8.280 nan 0.000 0.392 292 S N -2.804 112.986 115.700 0.150 0.000 3.476 292 S HA -0.179 4.290 4.470 -0.002 0.000 0.309 292 S C 0.761 175.545 174.600 0.307 0.000 1.222 292 S CA 0.702 59.021 58.200 0.198 0.000 0.922 292 S CB -1.281 61.970 63.200 0.085 0.000 1.023 292 S HN 0.393 nan 8.310 nan 0.000 0.591 293 V N 1.830 121.878 119.914 0.223 0.000 2.470 293 V HA 0.332 4.451 4.120 -0.002 0.000 0.276 293 V C 0.339 176.502 176.094 0.115 0.000 1.040 293 V CA -0.147 62.240 62.300 0.145 0.000 1.008 293 V CB 1.104 32.988 31.823 0.102 0.000 0.990 293 V HN 0.429 nan 8.190 nan 0.000 0.477 294 L N 5.784 127.011 121.223 0.007 0.000 2.325 294 L HA 0.621 4.960 4.340 -0.002 0.000 0.279 294 L C 0.282 177.084 176.870 -0.113 0.000 1.054 294 L CA 0.677 55.409 54.840 -0.180 0.000 0.804 294 L CB 1.920 43.793 42.059 -0.310 0.000 1.200 294 L HN 0.705 nan 8.230 nan 0.000 0.436 295 T N 5.556 120.040 114.554 -0.116 0.000 2.807 295 T HA 0.547 4.896 4.350 -0.002 0.000 0.279 295 T C -0.188 174.450 174.700 -0.103 0.000 0.993 295 T CA -0.253 61.825 62.100 -0.038 0.000 0.970 295 T CB 0.938 69.846 68.868 0.066 0.000 0.950 295 T HN 0.380 nan 8.240 nan 0.000 0.441 296 I N 3.257 123.819 120.570 -0.013 0.000 2.371 296 I HA 0.227 4.396 4.170 -0.002 0.000 0.290 296 I C 0.618 176.817 176.117 0.137 0.000 1.028 296 I CA -0.623 60.689 61.300 0.020 0.000 1.345 296 I CB 0.485 38.590 38.000 0.175 0.000 1.407 296 I HN 0.619 nan 8.210 nan 0.000 0.501 297 H N 4.030 123.160 119.070 0.100 0.000 2.652 297 H HA 0.176 4.731 4.556 -0.002 0.000 0.349 297 H C 0.704 176.043 175.328 0.018 0.000 1.099 297 H CA -0.248 55.835 56.048 0.057 0.000 1.417 297 H CB 1.100 30.890 29.762 0.048 0.000 1.457 297 H HN 0.722 nan 8.280 nan 0.000 0.568 298 T N -1.504 113.096 114.554 0.077 0.000 3.364 298 T HA 0.022 4.371 4.350 -0.002 0.000 0.179 298 T C 1.002 175.665 174.700 -0.062 0.000 0.939 298 T CA -0.298 61.749 62.100 -0.087 0.000 1.094 298 T CB -0.331 68.341 68.868 -0.326 0.000 1.532 298 T HN 0.395 nan 8.240 nan 0.000 0.346 299 S N 2.241 117.893 115.700 -0.080 0.000 2.700 299 S HA 0.572 5.041 4.470 -0.002 0.000 0.321 299 S C -0.220 174.351 174.600 -0.048 0.000 1.161 299 S CA 0.392 58.548 58.200 -0.073 0.000 1.078 299 S CB -1.717 61.438 63.200 -0.075 0.000 1.302 299 S HN 1.001 nan 8.310 nan 0.000 0.540 300 K N 0.000 120.377 120.400 -0.038 0.000 2.780 300 K HA 0.000 4.319 4.320 -0.002 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