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 1w4c_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 ASLNPTSNDD KIVELVKEAS DATA SEQUENCE RSNSTSLVIS TDVDGEWQVL TRTGEGLQRL THTLQTSYGE HSVLTIHTSX DATA SEQUENCE XXXXXQASGK AIQTVIKNDE L 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 0.000 176.187 176.300 -0.188 0.000 1.140 1 M CA 0.000 55.227 55.300 -0.122 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 I N -0.288 120.151 120.570 -0.219 0.000 2.566 2 I HA 0.861 5.031 4.170 0.000 0.000 0.303 2 I C -0.484 175.400 176.117 -0.387 0.000 0.983 2 I CA -0.671 60.522 61.300 -0.178 0.000 1.235 2 I CB 1.371 39.322 38.000 -0.082 0.000 1.386 2 I HN 0.809 nan 8.210 nan 0.000 0.494 3 H N 5.566 124.580 119.070 -0.094 0.000 2.572 3 H HA 0.572 5.128 4.556 0.000 0.000 0.359 3 H C -0.889 174.168 175.328 -0.452 0.000 1.134 3 H CA -0.620 55.264 56.048 -0.274 0.000 1.187 3 H CB 2.516 32.091 29.762 -0.312 0.000 1.597 3 H HN 0.514 nan 8.280 nan 0.000 0.524 4 L N 2.627 123.620 121.223 -0.384 0.000 2.331 4 L HA 0.444 4.784 4.340 0.000 0.000 0.275 4 L C -0.987 175.591 176.870 -0.486 0.000 1.022 4 L CA -0.741 53.912 54.840 -0.312 0.000 0.812 4 L CB 0.857 42.838 42.059 -0.129 0.000 1.257 4 L HN 0.469 nan 8.230 nan 0.000 0.435 5 Y N -0.462 119.897 120.300 0.097 0.000 2.625 5 Y HA 0.481 5.031 4.550 0.000 0.000 0.338 5 Y C -0.742 175.201 175.900 0.072 0.000 1.123 5 Y CA -1.386 56.781 58.100 0.112 0.000 1.046 5 Y CB 1.809 40.374 38.460 0.175 0.000 1.299 5 Y HN 0.656 nan 8.280 nan 0.000 0.464 6 D N -0.820 119.748 120.400 0.280 0.000 2.592 6 D HA 0.602 5.242 4.640 0.000 0.000 0.263 6 D C 0.562 176.967 176.300 0.176 0.000 1.132 6 D CA -0.462 53.633 54.000 0.158 0.000 0.996 6 D CB 0.956 41.822 40.800 0.110 0.000 1.442 6 D HN 0.606 nan 8.370 nan 0.000 0.486 7 A N 0.242 123.131 122.820 0.115 0.000 1.903 7 A HA -0.272 4.048 4.320 0.000 0.000 0.219 7 A C 1.797 179.475 177.584 0.157 0.000 1.191 7 A CA 1.975 54.090 52.037 0.129 0.000 0.638 7 A CB -0.848 18.198 19.000 0.078 0.000 0.823 7 A HN 0.579 nan 8.150 nan 0.000 0.451 8 K N 0.007 120.479 120.400 0.119 0.000 2.002 8 K HA -0.126 4.194 4.320 0.000 0.000 0.209 8 K C 2.485 179.153 176.600 0.114 0.000 1.048 8 K CA 1.721 58.066 56.287 0.097 0.000 0.930 8 K CB -0.291 32.253 32.500 0.073 0.000 0.714 8 K HN 0.679 nan 8.250 nan 0.000 0.438 9 S N 0.852 116.651 115.700 0.166 0.000 2.399 9 S HA -0.167 4.303 4.470 0.000 0.000 0.231 9 S C 1.929 176.646 174.600 0.196 0.000 1.022 9 S CA 0.819 59.143 58.200 0.208 0.000 0.983 9 S CB -0.564 62.815 63.200 0.298 0.000 0.803 9 S HN 0.284 nan 8.310 nan 0.000 0.480 10 F N 3.136 123.099 119.950 0.023 0.000 2.113 10 F HA 0.137 4.664 4.527 0.000 0.000 0.297 10 F C 2.562 178.287 175.800 -0.125 0.000 1.103 10 F CA 0.714 58.596 58.000 -0.196 0.000 1.248 10 F CB -0.977 37.914 39.000 -0.182 0.000 0.999 10 F HN 0.272 nan 8.300 nan 0.000 0.475 11 A N 0.204 122.989 122.820 -0.059 0.000 1.940 11 A HA -0.210 4.110 4.320 0.000 0.000 0.219 11 A C 2.272 179.760 177.584 -0.161 0.000 1.176 11 A CA 1.845 53.802 52.037 -0.133 0.000 0.631 11 A CB -0.668 18.328 19.000 -0.007 0.000 0.814 11 A HN 0.463 nan 8.150 nan 0.000 0.446 12 K N -0.979 119.366 120.400 -0.091 0.000 2.057 12 K HA -0.084 4.236 4.320 0.000 0.000 0.206 12 K C 1.944 178.483 176.600 -0.103 0.000 1.050 12 K CA 1.267 57.516 56.287 -0.063 0.000 0.935 12 K CB -0.377 32.120 32.500 -0.005 0.000 0.715 12 K HN 0.406 nan 8.250 nan 0.000 0.439 13 L N 1.669 122.792 121.223 -0.168 0.000 2.012 13 L HA -0.195 4.145 4.340 0.000 0.000 0.210 13 L C 2.165 178.893 176.870 -0.238 0.000 1.073 13 L CA 1.733 56.454 54.840 -0.198 0.000 0.748 13 L CB -0.317 41.552 42.059 -0.316 0.000 0.891 13 L HN 0.042 nan 8.230 nan 0.000 0.431 14 R N -0.088 120.169 120.500 -0.406 0.000 2.091 14 R HA -0.084 4.256 4.340 0.000 0.000 0.238 14 R C 2.211 178.455 176.300 -0.094 0.000 1.136 14 R CA 1.417 57.337 56.100 -0.300 0.000 0.959 14 R CB -1.216 28.831 30.300 -0.421 0.000 0.856 14 R HN 0.581 nan 8.270 nan 0.000 0.437 15 A N 0.990 123.753 122.820 -0.095 0.000 1.902 15 A HA -0.085 4.235 4.320 0.000 0.000 0.217 15 A C 2.386 180.011 177.584 0.068 0.000 1.181 15 A CA 1.864 53.889 52.037 -0.020 0.000 0.623 15 A CB -0.551 18.420 19.000 -0.049 0.000 0.818 15 A HN 0.359 nan 8.150 nan 0.000 0.443 16 A N -0.683 122.156 122.820 0.031 0.000 1.898 16 A HA -0.195 4.125 4.320 0.000 0.000 0.216 16 A C 2.120 179.771 177.584 0.112 0.000 1.181 16 A CA 1.645 53.722 52.037 0.068 0.000 0.620 16 A CB -0.572 18.451 19.000 0.038 0.000 0.819 16 A HN 0.653 nan 8.150 nan 0.000 0.442 17 Q N -2.006 117.843 119.800 0.081 0.000 2.084 17 Q HA -0.204 4.136 4.340 0.000 0.000 0.202 17 Q C 2.009 178.093 176.000 0.140 0.000 0.978 17 Q CA 1.789 57.642 55.803 0.084 0.000 0.844 17 Q CB -0.391 28.359 28.738 0.020 0.000 0.898 17 Q HN 0.816 nan 8.270 nan 0.000 0.426 18 Y N 0.940 121.282 120.300 0.070 0.000 2.165 18 Y HA -0.271 4.279 4.550 0.000 0.000 0.286 18 Y C 2.232 178.274 175.900 0.237 0.000 1.155 18 Y CA 1.485 59.693 58.100 0.181 0.000 1.164 18 Y CB -0.309 38.225 38.460 0.124 0.000 0.978 18 Y HN 0.102 nan 8.280 nan 0.000 0.513 19 A N 0.232 123.254 122.820 0.336 0.000 1.930 19 A HA -0.066 4.254 4.320 0.000 0.000 0.217 19 A C 2.375 180.041 177.584 0.138 0.000 1.175 19 A CA 1.490 53.668 52.037 0.236 0.000 0.627 19 A CB -1.424 17.685 19.000 0.182 0.000 0.815 19 A HN 0.576 nan 8.150 nan 0.000 0.443 20 A N -1.741 121.166 122.820 0.144 0.000 2.076 20 A HA -0.041 4.279 4.320 0.000 0.000 0.220 20 A C 1.894 179.509 177.584 0.051 0.000 1.160 20 A CA 1.753 53.875 52.037 0.142 0.000 0.653 20 A CB -0.506 18.594 19.000 0.166 0.000 0.801 20 A HN 0.764 nan 8.150 nan 0.000 0.455 21 F N -1.791 118.061 119.950 -0.163 0.000 2.490 21 F HA 0.168 4.695 4.527 0.000 0.000 0.280 21 F C 2.296 177.900 175.800 -0.327 0.000 1.030 21 F CA 0.886 58.705 58.000 -0.303 0.000 1.367 21 F CB 0.028 38.731 39.000 -0.495 0.000 1.131 21 F HN 0.261 nan 8.300 nan 0.000 0.632 22 H N -0.791 118.154 119.070 -0.208 0.000 2.403 22 H HA 0.036 4.592 4.556 0.000 0.000 0.298 22 H C 1.985 177.223 175.328 -0.150 0.000 1.059 22 H CA 2.051 57.950 56.048 -0.249 0.000 1.363 22 H CB -0.333 29.271 29.762 -0.263 0.000 1.410 22 H HN 0.387 nan 8.280 nan 0.000 0.528 23 T N -2.497 112.091 114.554 0.057 0.000 2.964 23 T HA 0.046 4.396 4.350 0.000 0.000 0.249 23 T C 0.582 175.292 174.700 0.016 0.000 1.000 23 T CA -0.363 61.766 62.100 0.047 0.000 0.992 23 T CB 0.212 69.139 68.868 0.099 0.000 1.087 23 T HN -0.118 nan 8.240 nan 0.000 0.489 24 D N 2.683 123.095 120.400 0.020 0.000 2.406 24 D HA 0.463 5.103 4.640 0.000 0.000 0.234 24 D C 0.291 176.594 176.300 0.005 0.000 1.196 24 D CA 0.383 54.402 54.000 0.031 0.000 0.881 24 D CB 0.479 41.323 40.800 0.073 0.000 1.205 24 D HN 0.600 nan 8.370 nan 0.000 0.453 25 A N 2.238 125.073 122.820 0.024 0.000 2.450 25 A HA 0.377 4.697 4.320 0.000 0.000 0.255 25 A C -2.160 175.440 177.584 0.027 0.000 1.096 25 A CA -1.137 50.911 52.037 0.018 0.000 0.778 25 A CB -0.055 18.963 19.000 0.030 0.000 1.031 25 A HN 0.307 nan 8.150 nan 0.000 0.494 26 P HA 0.166 nan 4.420 nan 0.000 0.260 26 P C 1.094 178.428 177.300 0.057 0.000 1.172 26 P CA 2.107 65.214 63.100 0.011 0.000 0.760 26 P CB 0.495 32.196 31.700 0.003 0.000 0.773 27 G N 2.790 111.644 108.800 0.089 0.000 2.179 27 G HA2 -0.325 3.635 3.960 0.000 0.000 0.260 27 G HA3 -0.325 3.635 3.960 0.000 0.000 0.260 27 G C 1.315 176.349 174.900 0.223 0.000 0.977 27 G CA 0.610 45.800 45.100 0.150 0.000 0.641 27 G HN 0.559 nan 8.290 nan 0.000 0.533 28 S N -1.172 114.639 115.700 0.184 0.000 2.383 28 S HA -0.104 4.366 4.470 0.000 0.000 0.227 28 S C 1.871 176.615 174.600 0.241 0.000 1.026 28 S CA 1.446 59.750 58.200 0.173 0.000 0.981 28 S CB -0.482 62.785 63.200 0.112 0.000 0.818 28 S HN 0.773 nan 8.310 nan 0.000 0.472 29 W N 1.751 123.101 121.300 0.084 0.000 2.358 29 W HA -0.130 4.530 4.660 0.000 0.000 0.303 29 W C 1.899 178.492 176.519 0.123 0.000 1.208 29 W CA 1.057 58.454 57.345 0.086 0.000 1.274 29 W CB -0.771 28.728 29.460 0.065 0.000 1.138 29 W HN 0.377 nan 8.180 nan 0.000 0.515 30 F N 2.289 122.439 119.950 0.333 0.000 2.069 30 F HA -0.262 4.265 4.527 0.000 0.000 0.298 30 F C 2.104 177.963 175.800 0.098 0.000 1.113 30 F CA 2.586 60.704 58.000 0.196 0.000 1.214 30 F CB -0.847 38.227 39.000 0.122 0.000 0.978 30 F HN -0.277 nan 8.300 nan 0.000 0.474 31 D N -0.904 119.564 120.400 0.114 0.000 2.123 31 D HA -0.250 4.390 4.640 0.000 0.000 0.196 31 D C 2.324 178.551 176.300 -0.122 0.000 0.992 31 D CA 1.665 55.645 54.000 -0.034 0.000 0.833 31 D CB -0.782 40.067 40.800 0.082 0.000 0.954 31 D HN 0.500 nan 8.370 nan 0.000 0.455 32 H N 0.474 119.454 119.070 -0.150 0.000 2.321 32 H HA -0.109 4.448 4.556 0.000 0.000 0.300 32 H C 1.896 177.054 175.328 -0.283 0.000 1.087 32 H CA 2.348 58.264 56.048 -0.220 0.000 1.319 32 H CB 0.130 29.719 29.762 -0.287 0.000 1.379 32 H HN 0.227 nan 8.280 nan 0.000 0.501 33 T N -1.923 112.423 114.554 -0.347 0.000 2.915 33 T HA -0.053 4.297 4.350 0.000 0.000 0.269 33 T C 2.314 176.733 174.700 -0.467 0.000 1.071 33 T CA 1.193 63.036 62.100 -0.427 0.000 1.132 33 T CB -0.460 68.232 68.868 -0.294 0.000 0.878 33 T HN 0.146 nan 8.240 nan 0.000 0.479 34 S N 1.307 116.700 115.700 -0.511 0.000 2.382 34 S HA 0.068 4.538 4.470 0.000 0.000 0.228 34 S C 2.378 176.781 174.600 -0.328 0.000 1.027 34 S CA 1.100 59.023 58.200 -0.461 0.000 0.991 34 S CB -1.042 61.856 63.200 -0.504 0.000 0.823 34 S HN 0.786 nan 8.310 nan 0.000 0.469 35 G N 1.201 109.799 108.800 -0.337 0.000 2.421 35 G HA2 -0.158 3.802 3.960 0.000 0.000 0.216 35 G HA3 -0.158 3.802 3.960 0.000 0.000 0.216 35 G C 1.458 176.182 174.900 -0.294 0.000 1.171 35 G CA 1.010 45.938 45.100 -0.285 0.000 0.775 35 G HN 0.421 nan 8.290 nan 0.000 0.543 36 V N 0.932 120.607 119.914 -0.398 0.000 2.332 36 V HA -0.137 3.983 4.120 0.000 0.000 0.248 36 V C 2.915 178.877 176.094 -0.219 0.000 1.055 36 V CA 1.482 63.592 62.300 -0.318 0.000 1.038 36 V CB -0.402 31.199 31.823 -0.369 0.000 0.651 36 V HN 0.337 nan 8.190 nan 0.000 0.450 37 L N -0.396 120.687 121.223 -0.232 0.000 2.093 37 L HA -0.160 4.180 4.340 0.000 0.000 0.208 37 L C 2.539 179.342 176.870 -0.112 0.000 1.085 37 L CA 1.528 56.274 54.840 -0.156 0.000 0.755 37 L CB -0.584 41.376 42.059 -0.165 0.000 0.904 37 L HN 0.388 nan 8.230 nan 0.000 0.435 38 E N -0.271 119.851 120.200 -0.130 0.000 2.204 38 E HA -0.165 4.185 4.350 0.000 0.000 0.194 38 E C 2.024 178.578 176.600 -0.077 0.000 0.989 38 E CA 1.328 57.671 56.400 -0.095 0.000 0.824 38 E CB -0.064 29.574 29.700 -0.102 0.000 0.756 38 E HN 0.471 nan 8.360 nan 0.000 0.477 39 S N 0.307 115.953 115.700 -0.091 0.000 2.650 39 S HA 0.055 4.525 4.470 0.000 0.000 0.219 39 S C 0.763 175.334 174.600 -0.049 0.000 0.960 39 S CA -0.413 57.745 58.200 -0.070 0.000 0.925 39 S CB -0.072 63.078 63.200 -0.084 0.000 0.775 39 S HN -0.109 nan 8.310 nan 0.000 0.525 40 V N 2.478 122.365 119.914 -0.044 0.000 2.775 40 V HA 0.124 4.244 4.120 0.000 0.000 0.299 40 V C 1.319 177.409 176.094 -0.006 0.000 1.062 40 V CA -0.205 62.083 62.300 -0.021 0.000 1.063 40 V CB 0.863 32.678 31.823 -0.014 0.000 0.994 40 V HN 0.493 nan 8.190 nan 0.000 0.483 41 E N 1.433 121.638 120.200 0.008 0.000 2.526 41 E HA -0.093 4.257 4.350 0.000 0.000 0.205 41 E C -0.459 176.155 176.600 0.024 0.000 1.104 41 E CA 0.419 56.830 56.400 0.018 0.000 0.899 41 E CB -0.329 29.392 29.700 0.034 0.000 0.838 41 E HN 0.896 nan 8.360 nan 0.000 0.564 42 D N -1.817 118.594 120.400 0.019 0.000 10.484 42 D HA -0.141 4.500 4.640 0.000 0.000 0.318 42 D C 0.739 177.063 176.300 0.040 0.000 3.002 42 D CA 1.071 55.084 54.000 0.021 0.000 2.679 42 D CB -0.577 40.232 40.800 0.015 0.000 1.149 42 D HN 0.256 nan 8.370 nan 0.000 0.891 43 G N 1.049 109.871 108.800 0.037 0.000 2.212 43 G HA2 -0.333 3.627 3.960 0.000 0.000 0.266 43 G HA3 -0.333 3.627 3.960 0.000 0.000 0.266 43 G C 0.528 175.470 174.900 0.070 0.000 0.978 43 G CA 0.695 45.830 45.100 0.058 0.000 0.632 43 G HN 0.798 nan 8.290 nan 0.000 0.537 44 T N 3.264 117.845 114.554 0.045 0.000 2.794 44 T HA 0.480 4.830 4.350 0.000 0.000 0.296 44 T C -2.145 172.491 174.700 -0.107 0.000 0.949 44 T CA -0.569 61.532 62.100 0.003 0.000 1.101 44 T CB 1.659 70.548 68.868 0.036 0.000 0.905 44 T HN 0.076 nan 8.240 nan 0.000 0.516 45 P HA 0.088 nan 4.420 nan 0.000 0.267 45 P C 0.697 177.943 177.300 -0.091 0.000 1.205 45 P CA -0.162 62.785 63.100 -0.254 0.000 0.765 45 P CB 0.559 31.982 31.700 -0.462 0.000 0.828 46 V N 1.882 121.800 119.914 0.007 0.000 3.539 46 V HA 0.373 4.493 4.120 0.000 0.000 0.262 46 V C 0.219 176.425 176.094 0.186 0.000 1.381 46 V CA 0.453 62.835 62.300 0.136 0.000 1.060 46 V CB 0.042 31.990 31.823 0.208 0.000 0.842 46 V HN 0.319 nan 8.190 nan 0.000 0.445 47 L N 1.372 122.613 121.223 0.030 0.000 2.455 47 L HA 0.888 5.228 4.340 0.000 0.000 0.264 47 L C -1.121 175.694 176.870 -0.092 0.000 0.968 47 L CA -0.302 54.435 54.840 -0.171 0.000 0.827 47 L CB 2.069 43.889 42.059 -0.400 0.000 1.317 47 L HN 0.299 nan 8.230 nan 0.000 0.407 48 A N 5.671 128.393 122.820 -0.164 0.000 2.356 48 A HA 0.781 5.101 4.320 0.000 0.000 0.310 48 A C -1.486 176.044 177.584 -0.090 0.000 1.075 48 A CA -0.460 51.521 52.037 -0.093 0.000 0.746 48 A CB 1.697 20.620 19.000 -0.128 0.000 1.221 48 A HN 0.704 nan 8.150 nan 0.000 0.443 49 I N 1.572 122.133 120.570 -0.015 0.000 2.686 49 I HA 0.671 4.841 4.170 0.000 0.000 0.295 49 I C 0.424 176.571 176.117 0.051 0.000 1.114 49 I CA -0.680 60.608 61.300 -0.020 0.000 1.038 49 I CB 2.068 40.023 38.000 -0.074 0.000 1.238 49 I HN 0.771 nan 8.210 nan 0.000 0.420 50 G N 5.822 114.669 108.800 0.078 0.000 2.403 50 G HA2 0.488 4.448 3.960 0.000 0.000 0.259 50 G HA3 0.488 4.448 3.960 0.000 0.000 0.259 50 G C -0.249 174.796 174.900 0.240 0.000 1.244 50 G CA -0.318 44.872 45.100 0.149 0.000 0.849 50 G HN 0.619 nan 8.290 nan 0.000 0.532 51 V N 0.691 120.764 119.914 0.265 0.000 3.234 51 V HA 0.478 4.598 4.120 0.000 0.000 0.317 51 V C 1.493 177.795 176.094 0.347 0.000 1.081 51 V CA -0.382 62.133 62.300 0.360 0.000 1.037 51 V CB 1.430 33.441 31.823 0.313 0.000 1.148 51 V HN 0.854 nan 8.190 nan 0.000 0.453 52 E N 1.042 121.465 120.200 0.371 0.000 2.108 52 E HA -0.278 4.072 4.350 0.000 0.000 0.203 52 E C 2.088 178.694 176.600 0.010 0.000 1.022 52 E CA 2.498 58.927 56.400 0.048 0.000 0.823 52 E CB -0.178 29.576 29.700 0.091 0.000 0.744 52 E HN 1.030 nan 8.360 nan 0.000 0.456 53 S N -1.746 113.989 115.700 0.059 0.000 2.447 53 S HA -0.007 4.463 4.470 0.000 0.000 0.233 53 S C 1.638 176.248 174.600 0.016 0.000 1.006 53 S CA 1.135 59.343 58.200 0.015 0.000 0.957 53 S CB 0.338 63.530 63.200 -0.014 0.000 0.773 53 S HN 0.572 nan 8.310 nan 0.000 0.507 54 G N 0.330 109.165 108.800 0.057 0.000 2.284 54 G HA2 -0.142 3.818 3.960 0.000 0.000 0.201 54 G HA3 -0.142 3.818 3.960 0.000 0.000 0.201 54 G C -0.280 174.665 174.900 0.076 0.000 0.998 54 G CA 0.005 45.143 45.100 0.064 0.000 0.651 54 G HN 0.512 nan 8.290 nan 0.000 0.489 55 D N 0.852 121.294 120.400 0.069 0.000 2.384 55 D HA 0.657 5.297 4.640 0.000 0.000 0.244 55 D C 0.676 177.089 176.300 0.188 0.000 1.251 55 D CA 1.023 55.081 54.000 0.096 0.000 0.961 55 D CB 1.193 41.996 40.800 0.004 0.000 1.116 55 D HN 0.854 nan 8.370 nan 0.000 0.484 56 A N 0.191 123.144 122.820 0.223 0.000 2.401 56 A HA 0.674 4.995 4.320 0.000 0.000 0.310 56 A C -0.354 177.299 177.584 0.114 0.000 1.075 56 A CA -0.769 51.362 52.037 0.157 0.000 0.746 56 A CB 0.853 19.901 19.000 0.080 0.000 1.277 56 A HN 0.510 nan 8.150 nan 0.000 0.425 57 I N -0.510 120.057 120.570 -0.007 0.000 2.607 57 I HA 0.872 5.042 4.170 0.000 0.000 0.305 57 I C -0.868 175.101 176.117 -0.246 0.000 0.995 57 I CA -1.052 60.109 61.300 -0.231 0.000 1.148 57 I CB 1.799 39.606 38.000 -0.321 0.000 1.323 57 I HN 0.258 nan 8.210 nan 0.000 0.461 58 V N 3.781 123.439 119.914 -0.428 0.000 2.769 58 V HA 0.569 4.689 4.120 0.000 0.000 0.312 58 V C -0.717 175.036 176.094 -0.569 0.000 1.061 58 V CA -0.398 61.702 62.300 -0.333 0.000 0.931 58 V CB 1.776 33.451 31.823 -0.247 0.000 1.010 58 V HN 0.600 nan 8.190 nan 0.000 0.433 59 F N 1.197 121.055 119.950 -0.153 0.000 2.593 59 F HA 0.641 5.168 4.527 0.000 0.000 0.320 59 F C 0.048 175.791 175.800 -0.096 0.000 1.060 59 F CA -0.985 56.943 58.000 -0.119 0.000 0.940 59 F CB 1.613 40.545 39.000 -0.113 0.000 1.268 59 F HN 0.690 nan 8.300 nan 0.000 0.475 60 D N -0.642 119.833 120.400 0.124 0.000 2.478 60 D HA 0.242 4.882 4.640 0.000 0.000 0.263 60 D C 0.658 177.012 176.300 0.090 0.000 1.153 60 D CA -0.804 53.233 54.000 0.061 0.000 1.038 60 D CB 0.564 41.379 40.800 0.025 0.000 1.120 60 D HN 0.611 nan 8.370 nan 0.000 0.564 61 K N -0.538 119.897 120.400 0.058 0.000 2.360 61 K HA -0.172 4.148 4.320 0.000 0.000 0.201 61 K C 0.206 176.825 176.600 0.032 0.000 1.046 61 K CA 1.262 57.578 56.287 0.048 0.000 0.940 61 K CB -0.644 31.863 32.500 0.013 0.000 0.748 61 K HN 0.386 nan 8.250 nan 0.000 0.465 62 N N 0.504 119.226 118.700 0.037 0.000 2.279 62 N HA 0.227 4.967 4.740 0.000 0.000 0.226 62 N C -0.510 175.025 175.510 0.042 0.000 1.126 62 N CA 0.234 53.299 53.050 0.024 0.000 0.846 62 N CB 0.895 39.393 38.487 0.019 0.000 1.050 62 N HN 0.343 nan 8.380 nan 0.000 0.502 63 A N 0.715 123.574 122.820 0.065 0.000 2.826 63 A HA -0.278 4.042 4.320 0.000 0.000 0.274 63 A C 0.323 178.042 177.584 0.225 0.000 1.443 63 A CA 0.903 52.987 52.037 0.078 0.000 0.833 63 A CB -1.893 17.089 19.000 -0.031 0.000 1.023 63 A HN 0.578 nan 8.150 nan 0.000 0.600 64 Q N -0.634 119.282 119.800 0.194 0.000 2.271 64 Q HA 0.513 4.853 4.340 0.000 0.000 0.258 64 Q C 0.289 176.329 176.000 0.067 0.000 0.936 64 Q CA -0.850 55.029 55.803 0.127 0.000 0.909 64 Q CB 0.791 29.558 28.738 0.047 0.000 1.253 64 Q HN 0.570 nan 8.270 nan 0.000 0.440 65 R N 3.858 124.306 120.500 -0.087 0.000 2.491 65 R HA 0.219 4.559 4.340 0.000 0.000 0.283 65 R C -0.700 175.428 176.300 -0.288 0.000 1.072 65 R CA -0.005 55.831 56.100 -0.440 0.000 1.048 65 R CB 0.420 30.413 30.300 -0.512 0.000 0.983 65 R HN 0.602 nan 8.270 nan 0.000 0.450 66 I N 5.444 125.816 120.570 -0.329 0.000 2.304 66 I HA 0.039 4.210 4.170 0.000 0.000 0.291 66 I C 0.946 176.942 176.117 -0.201 0.000 1.018 66 I CA -0.255 60.926 61.300 -0.200 0.000 1.260 66 I CB 1.820 39.713 38.000 -0.178 0.000 1.390 66 I HN 0.561 nan 8.210 nan 0.000 0.475 67 V N 6.576 126.411 119.914 -0.132 0.000 2.992 67 V HA 0.372 4.492 4.120 0.000 0.000 0.250 67 V C 0.728 176.795 176.094 -0.046 0.000 1.090 67 V CA 0.902 63.132 62.300 -0.118 0.000 1.101 67 V CB 0.538 32.304 31.823 -0.095 0.000 0.743 67 V HN 0.763 nan 8.190 nan 0.000 0.468 68 A N -0.559 122.262 122.820 0.002 0.000 2.427 68 A HA 0.727 5.047 4.320 0.000 0.000 0.298 68 A C -1.760 175.905 177.584 0.135 0.000 1.036 68 A CA -0.425 51.641 52.037 0.048 0.000 0.701 68 A CB 1.336 20.350 19.000 0.023 0.000 1.250 68 A HN 0.549 nan 8.150 nan 0.000 0.412 69 Y N 1.859 122.142 120.300 -0.028 0.000 2.275 69 Y HA 0.376 4.926 4.550 0.000 0.000 0.319 69 Y C -0.483 175.409 175.900 -0.013 0.000 1.204 69 Y CA -0.430 57.656 58.100 -0.023 0.000 1.136 69 Y CB 1.287 39.729 38.460 -0.030 0.000 1.228 69 Y HN 0.706 nan 8.280 nan 0.000 0.413 70 K N 4.132 124.353 120.400 -0.300 0.000 2.382 70 K HA 0.015 4.335 4.320 0.000 0.000 0.275 70 K C -0.005 176.465 176.600 -0.216 0.000 1.009 70 K CA -0.128 56.032 56.287 -0.212 0.000 0.970 70 K CB 0.609 32.988 32.500 -0.202 0.000 0.934 70 K HN 0.750 nan 8.250 nan 0.000 0.479 71 E N 2.908 123.078 120.200 -0.050 0.000 2.708 71 E HA -0.188 4.162 4.350 0.000 0.000 0.260 71 E C -0.810 175.781 176.600 -0.015 0.000 0.937 71 E CA 0.901 57.309 56.400 0.013 0.000 0.953 71 E CB 0.459 30.169 29.700 0.017 0.000 0.915 71 E HN 0.363 nan 8.360 nan 0.000 0.487 72 K N 2.748 123.190 120.400 0.069 0.000 2.535 72 K HA 0.304 4.624 4.320 0.000 0.000 0.251 72 K C -1.636 175.022 176.600 0.096 0.000 0.942 72 K CA -0.636 55.691 56.287 0.067 0.000 0.798 72 K CB 1.713 34.270 32.500 0.096 0.000 1.267 72 K HN 0.446 nan 8.250 nan 0.000 0.434 73 S N 1.347 117.085 115.700 0.063 0.000 2.664 73 S HA 0.698 5.168 4.470 0.000 0.000 0.304 73 S C -1.202 173.432 174.600 0.057 0.000 1.099 73 S CA -0.736 57.501 58.200 0.062 0.000 1.003 73 S CB 1.916 65.143 63.200 0.045 0.000 1.092 73 S HN 0.352 nan 8.310 nan 0.000 0.525 74 V N 1.791 121.739 119.914 0.057 0.000 2.711 74 V HA 0.432 4.552 4.120 0.000 0.000 0.304 74 V C -0.605 175.514 176.094 0.041 0.000 1.097 74 V CA -0.799 61.531 62.300 0.050 0.000 0.906 74 V CB 1.978 33.836 31.823 0.059 0.000 1.015 74 V HN 0.791 nan 8.190 nan 0.000 0.427 75 K N 3.047 123.465 120.400 0.030 0.000 2.213 75 K HA 0.823 5.144 4.320 0.000 0.000 0.270 75 K C 0.034 176.644 176.600 0.017 0.000 1.002 75 K CA -0.179 56.121 56.287 0.022 0.000 0.868 75 K CB 1.618 34.127 32.500 0.015 0.000 1.093 75 K HN 0.910 nan 8.250 nan 0.000 0.454 76 A N 2.736 125.563 122.820 0.012 0.000 2.239 76 A HA 0.184 4.504 4.320 0.000 0.000 0.303 76 A C 0.833 178.413 177.584 -0.006 0.000 1.114 76 A CA -0.280 51.760 52.037 0.005 0.000 0.871 76 A CB 0.357 19.357 19.000 -0.001 0.000 1.201 76 A HN 0.975 nan 8.150 nan 0.000 0.506 77 E N -0.661 119.532 120.200 -0.011 0.000 2.204 77 E HA -0.209 4.141 4.350 0.000 0.000 0.194 77 E C 0.613 177.194 176.600 -0.032 0.000 0.989 77 E CA 1.306 57.696 56.400 -0.016 0.000 0.824 77 E CB -0.171 29.522 29.700 -0.011 0.000 0.756 77 E HN 0.603 nan 8.360 nan 0.000 0.477 78 D N 0.460 120.830 120.400 -0.051 0.000 2.309 78 D HA -0.106 4.534 4.640 0.000 0.000 0.212 78 D C 1.523 177.797 176.300 -0.043 0.000 0.968 78 D CA 1.626 55.584 54.000 -0.070 0.000 0.882 78 D CB -0.138 40.604 40.800 -0.096 0.000 0.918 78 D HN 0.445 nan 8.370 nan 0.000 0.503 79 G N -0.510 108.275 108.800 -0.026 0.000 2.241 79 G HA2 -0.291 3.669 3.960 0.000 0.000 0.244 79 G HA3 -0.291 3.669 3.960 0.000 0.000 0.244 79 G C 0.466 175.360 174.900 -0.010 0.000 0.998 79 G CA 0.734 45.825 45.100 -0.015 0.000 0.621 79 G HN 0.706 nan 8.290 nan 0.000 0.519 80 S N -0.203 115.488 115.700 -0.015 0.000 2.593 80 S HA 0.685 5.155 4.470 0.000 0.000 0.269 80 S C 0.272 174.877 174.600 0.008 0.000 1.334 80 S CA 0.120 58.316 58.200 -0.006 0.000 1.015 80 S CB 2.121 65.311 63.200 -0.016 0.000 0.912 80 S HN 1.925 nan 8.310 nan 0.000 0.541 81 V N -0.654 119.271 119.914 0.019 0.000 2.735 81 V HA 0.885 5.005 4.120 0.000 0.000 0.310 81 V C -0.255 175.869 176.094 0.051 0.000 1.061 81 V CA -0.606 61.713 62.300 0.033 0.000 0.913 81 V CB 1.403 33.244 31.823 0.031 0.000 1.005 81 V HN 1.194 nan 8.190 nan 0.000 0.428 82 S N 3.243 118.984 115.700 0.069 0.000 2.501 82 S HA 0.918 5.388 4.470 0.000 0.000 0.301 82 S C -0.627 174.030 174.600 0.094 0.000 1.096 82 S CA -0.693 57.569 58.200 0.103 0.000 1.063 82 S CB 1.627 64.912 63.200 0.142 0.000 1.042 82 S HN 1.272 nan 8.310 nan 0.000 0.494 83 V N 2.043 122.016 119.914 0.099 0.000 2.735 83 V HA 0.682 4.802 4.120 0.000 0.000 0.310 83 V C -0.771 175.374 176.094 0.085 0.000 1.061 83 V CA -0.709 61.644 62.300 0.089 0.000 0.913 83 V CB 1.869 33.737 31.823 0.075 0.000 1.005 83 V HN 0.876 nan 8.190 nan 0.000 0.428 84 V N 3.634 123.613 119.914 0.108 0.000 2.638 84 V HA 0.647 4.767 4.120 0.000 0.000 0.306 84 V C -0.642 175.569 176.094 0.195 0.000 1.052 84 V CA -0.435 61.919 62.300 0.090 0.000 0.885 84 V CB 1.767 33.596 31.823 0.009 0.000 0.999 84 V HN 0.959 nan 8.190 nan 0.000 0.424 85 Q N 3.078 122.965 119.800 0.145 0.000 2.280 85 Q HA 0.628 4.968 4.340 0.000 0.000 0.259 85 Q C -2.292 173.785 176.000 0.128 0.000 0.964 85 Q CA -0.343 55.574 55.803 0.189 0.000 0.844 85 Q CB 2.583 31.389 28.738 0.113 0.000 1.334 85 Q HN 0.585 nan 8.270 nan 0.000 0.423 86 V N 3.255 123.265 119.914 0.161 0.000 2.459 86 V HA 0.561 4.681 4.120 0.000 0.000 0.295 86 V C -0.605 175.538 176.094 0.082 0.000 1.029 86 V CA -0.540 61.808 62.300 0.080 0.000 0.874 86 V CB 1.714 33.550 31.823 0.023 0.000 0.985 86 V HN 0.784 nan 8.190 nan 0.000 0.438 87 E N 3.821 124.065 120.200 0.074 0.000 2.278 87 E HA 0.380 4.730 4.350 0.000 0.000 0.272 87 E C -0.035 176.622 176.600 0.096 0.000 0.890 87 E CA -0.574 55.869 56.400 0.072 0.000 0.770 87 E CB 1.082 30.823 29.700 0.068 0.000 1.212 87 E HN 0.740 nan 8.360 nan 0.000 0.415 88 N N 3.323 122.064 118.700 0.068 0.000 2.725 88 N HA -0.243 4.497 4.740 0.000 0.000 0.249 88 N C 0.487 176.051 175.510 0.090 0.000 1.103 88 N CA 2.094 55.198 53.050 0.090 0.000 0.707 88 N CB -1.127 37.438 38.487 0.130 0.000 1.043 88 N HN 0.947 nan 8.380 nan 0.000 0.553 89 G N -2.919 105.848 108.800 -0.054 0.000 2.176 89 G HA2 -0.277 3.683 3.960 0.000 0.000 0.253 89 G HA3 -0.277 3.683 3.960 0.000 0.000 0.253 89 G C 0.006 174.535 174.900 -0.618 0.000 0.979 89 G CA 0.406 45.314 45.100 -0.320 0.000 0.641 89 G HN 0.434 nan 8.290 nan 0.000 0.530 90 F N -0.255 119.667 119.950 -0.046 0.000 2.576 90 F HA 0.680 5.207 4.527 0.000 0.000 0.313 90 F C 0.547 176.327 175.800 -0.034 0.000 1.078 90 F CA -1.081 56.893 58.000 -0.043 0.000 0.921 90 F CB 1.736 40.723 39.000 -0.021 0.000 1.232 90 F HN 0.083 nan 8.300 nan 0.000 0.459 91 M N 2.899 122.578 119.600 0.133 0.000 2.269 91 M HA 0.073 4.553 4.480 0.000 0.000 0.350 91 M C 0.291 176.646 176.300 0.092 0.000 1.429 91 M CA 0.341 55.681 55.300 0.068 0.000 1.063 91 M CB 0.741 33.359 32.600 0.030 0.000 1.841 91 M HN 0.694 nan 8.290 nan 0.000 0.455 92 K N 2.582 123.026 120.400 0.073 0.000 2.335 92 K HA 0.250 4.570 4.320 0.000 0.000 0.195 92 K C -0.436 176.198 176.600 0.056 0.000 1.058 92 K CA 0.900 57.227 56.287 0.066 0.000 0.988 92 K CB 0.758 33.297 32.500 0.065 0.000 0.880 92 K HN 0.738 nan 8.250 nan 0.000 0.513 93 Q N -1.149 118.684 119.800 0.055 0.000 2.309 93 Q HA 0.560 4.900 4.340 0.000 0.000 0.273 93 Q C -0.749 175.277 176.000 0.042 0.000 1.040 93 Q CA -0.563 55.273 55.803 0.055 0.000 0.834 93 Q CB 2.493 31.269 28.738 0.062 0.000 1.345 93 Q HN 0.245 nan 8.270 nan 0.000 0.414 94 G N 1.298 110.129 108.800 0.051 0.000 2.293 94 G HA2 0.022 3.982 3.960 0.000 0.000 0.282 94 G HA3 0.022 3.982 3.960 0.000 0.000 0.282 94 G C -1.691 173.250 174.900 0.068 0.000 1.299 94 G CA -0.631 44.482 45.100 0.022 0.000 1.018 94 G HN 0.815 nan 8.290 nan 0.000 0.478 95 H N -0.657 118.434 119.070 0.034 0.000 2.949 95 H HA 0.729 5.286 4.556 0.000 0.000 0.356 95 H C -0.360 174.982 175.328 0.024 0.000 1.212 95 H CA -0.924 55.145 56.048 0.035 0.000 1.136 95 H CB 1.162 30.950 29.762 0.042 0.000 1.869 95 H HN 0.690 nan 8.280 nan 0.000 0.556 96 R N 0.128 120.721 120.500 0.157 0.000 2.539 96 R HA 0.452 4.792 4.340 0.000 0.000 0.275 96 R C 0.329 176.709 176.300 0.133 0.000 1.077 96 R CA 0.660 56.801 56.100 0.068 0.000 1.097 96 R CB 0.789 31.130 30.300 0.069 0.000 1.018 96 R HN 1.006 nan 8.270 nan 0.000 0.483 97 G N 1.394 110.175 108.800 -0.031 0.000 2.409 97 G HA2 -0.199 3.761 3.960 0.000 0.000 0.421 97 G HA3 -0.199 3.761 3.960 0.000 0.000 0.421 97 G C -1.476 173.343 174.900 -0.136 0.000 1.259 97 G CA -0.918 44.144 45.100 -0.064 0.000 1.011 97 G HN 0.575 nan 8.290 nan 0.000 0.497 98 W N 0.392 121.757 121.300 0.107 0.000 2.253 98 W HA 0.537 5.198 4.660 0.000 0.000 0.322 98 W C 1.540 178.108 176.519 0.081 0.000 1.342 98 W CA -0.463 56.926 57.345 0.074 0.000 1.218 98 W CB 0.529 30.041 29.460 0.086 0.000 1.205 98 W HN 0.401 nan 8.180 nan 0.000 0.551 99 L N 3.845 125.202 121.223 0.224 0.000 2.592 99 L HA 0.199 4.539 4.340 0.000 0.000 0.227 99 L C 0.088 177.042 176.870 0.140 0.000 1.127 99 L CA 0.045 54.932 54.840 0.079 0.000 0.884 99 L CB -0.474 41.548 42.059 -0.061 0.000 1.065 99 L HN 0.156 nan 8.230 nan 0.000 0.457 100 V N -0.806 119.230 119.914 0.204 0.000 2.789 100 V HA 0.218 4.338 4.120 0.000 0.000 0.311 100 V C -0.891 175.268 176.094 0.108 0.000 1.073 100 V CA -0.862 61.512 62.300 0.123 0.000 0.921 100 V CB 2.793 34.662 31.823 0.076 0.000 1.009 100 V HN -0.056 nan 8.190 nan 0.000 0.426 101 D N 2.926 123.365 120.400 0.066 0.000 2.339 101 D HA 0.271 4.911 4.640 0.000 0.000 0.256 101 D C 0.590 176.877 176.300 -0.023 0.000 1.214 101 D CA 0.343 54.373 54.000 0.049 0.000 0.877 101 D CB 0.916 41.748 40.800 0.053 0.000 1.111 101 D HN 0.425 nan 8.370 nan 0.000 0.478 102 L N 2.507 123.700 121.223 -0.050 0.000 2.575 102 L HA 0.090 4.430 4.340 0.000 0.000 0.228 102 L C 2.054 178.892 176.870 -0.053 0.000 1.075 102 L CA 0.462 55.226 54.840 -0.127 0.000 0.867 102 L CB 0.070 41.959 42.059 -0.283 0.000 1.097 102 L HN 0.481 nan 8.230 nan 0.000 0.485 103 T N -3.560 111.015 114.554 0.034 0.000 3.014 103 T HA 0.380 4.730 4.350 0.000 0.000 0.250 103 T C 1.300 176.014 174.700 0.023 0.000 1.060 103 T CA 0.448 62.591 62.100 0.072 0.000 1.040 103 T CB 0.530 69.543 68.868 0.241 0.000 0.971 103 T HN 0.364 nan 8.240 nan 0.000 0.497 104 G N 3.088 111.914 108.800 0.043 0.000 2.574 104 G HA2 -0.351 3.609 3.960 0.000 0.000 0.286 104 G HA3 -0.351 3.609 3.960 0.000 0.000 0.286 104 G C 0.487 175.451 174.900 0.106 0.000 1.212 104 G CA 0.386 45.517 45.100 0.050 0.000 0.979 104 G HN 0.817 nan 8.290 nan 0.000 0.557 105 E N -0.088 120.161 120.200 0.082 0.000 2.463 105 E HA 0.371 4.721 4.350 0.000 0.000 0.193 105 E C 1.135 177.715 176.600 -0.034 0.000 1.041 105 E CA -0.317 56.116 56.400 0.056 0.000 0.879 105 E CB 0.275 30.031 29.700 0.093 0.000 0.997 105 E HN 0.416 nan 8.360 nan 0.000 0.478 106 L N 3.221 124.462 121.223 0.031 0.000 2.389 106 L HA 0.217 4.557 4.340 0.000 0.000 0.265 106 L C -0.311 176.663 176.870 0.174 0.000 1.167 106 L CA -0.625 54.266 54.840 0.086 0.000 1.045 106 L CB 0.564 42.674 42.059 0.084 0.000 1.351 106 L HN 0.123 nan 8.230 nan 0.000 0.419 107 V N -0.174 119.791 119.914 0.084 0.000 2.994 107 V HA 0.887 5.007 4.120 0.000 0.000 0.318 107 V C 0.798 176.937 176.094 0.074 0.000 1.085 107 V CA 0.052 62.416 62.300 0.108 0.000 0.998 107 V CB 1.446 33.318 31.823 0.082 0.000 1.063 107 V HN 0.737 nan 8.190 nan 0.000 0.447 108 G N 0.467 109.305 108.800 0.063 0.000 2.149 108 G HA2 -0.179 3.781 3.960 0.000 0.000 0.235 108 G HA3 -0.179 3.781 3.960 0.000 0.000 0.235 108 G C 0.083 174.971 174.900 -0.021 0.000 1.018 108 G CA 0.093 45.207 45.100 0.023 0.000 0.728 108 G HN 1.148 nan 8.290 nan 0.000 0.508 109 C N -0.204 119.062 119.300 -0.057 0.000 2.407 109 C HA 0.845 5.305 4.460 0.000 0.000 0.366 109 C C 0.939 175.790 174.990 -0.232 0.000 1.213 109 C CA -0.211 58.718 59.018 -0.148 0.000 2.011 109 C CB 1.949 29.549 27.740 -0.233 0.000 2.306 109 C HN 0.516 nan 8.230 nan 0.000 0.527 110 S N 1.602 117.165 115.700 -0.228 0.000 2.112 110 S HA 0.270 4.740 4.470 0.000 0.000 0.151 110 S C -2.761 171.744 174.600 -0.158 0.000 1.723 110 S CA -0.420 57.661 58.200 -0.199 0.000 1.263 110 S CB 0.089 63.177 63.200 -0.187 0.000 1.194 110 S HN 0.580 nan 8.310 nan 0.000 0.419 111 P HA -0.059 nan 4.420 nan 0.000 0.260 111 P C 0.196 177.427 177.300 -0.116 0.000 1.172 111 P CA 0.124 62.988 63.100 -0.393 0.000 0.760 111 P CB 0.365 31.486 31.700 -0.965 0.000 0.773 112 V N 5.696 125.572 119.914 -0.064 0.000 2.540 112 V HA -0.052 4.068 4.120 0.000 0.000 0.297 112 V C 1.180 177.264 176.094 -0.018 0.000 1.024 112 V CA 0.691 62.930 62.300 -0.102 0.000 1.105 112 V CB 0.842 32.493 31.823 -0.286 0.000 0.938 112 V HN 0.420 nan 8.190 nan 0.000 0.482 113 V N 6.208 126.131 119.914 0.015 0.000 3.263 113 V HA 0.674 4.794 4.120 0.000 0.000 0.248 113 V C 0.715 176.819 176.094 0.016 0.000 1.145 113 V CA 1.186 63.498 62.300 0.020 0.000 1.107 113 V CB 0.262 32.087 31.823 0.004 0.000 0.797 113 V HN 1.367 nan 8.190 nan 0.000 0.467 114 A N -0.412 122.435 122.820 0.046 0.000 2.515 114 A HA 0.668 4.988 4.320 0.000 0.000 0.292 114 A C -1.199 176.466 177.584 0.135 0.000 1.065 114 A CA -0.358 51.715 52.037 0.059 0.000 0.641 114 A CB 1.070 20.080 19.000 0.016 0.000 1.306 114 A HN 0.230 nan 8.150 nan 0.000 0.441 115 E N -0.255 120.033 120.200 0.147 0.000 2.272 115 E HA 0.704 5.054 4.350 0.000 0.000 0.269 115 E C -2.076 174.700 176.600 0.293 0.000 0.877 115 E CA -0.433 56.086 56.400 0.198 0.000 0.755 115 E CB 1.669 31.410 29.700 0.069 0.000 1.192 115 E HN 0.961 nan 8.360 nan 0.000 0.422 116 F N 2.355 122.407 119.950 0.170 0.000 2.650 116 F HA 0.459 4.986 4.527 0.000 0.000 0.310 116 F C 0.480 176.368 175.800 0.147 0.000 1.112 116 F CA 0.298 58.363 58.000 0.108 0.000 0.986 116 F CB 1.955 40.968 39.000 0.022 0.000 1.285 116 F HN 0.614 nan 8.300 nan 0.000 0.440 117 G N 2.621 110.941 108.800 -0.799 0.000 2.296 117 G HA2 0.112 4.072 3.960 0.000 0.000 0.282 117 G HA3 0.112 4.072 3.960 0.000 0.000 0.282 117 G C 1.170 175.886 174.900 -0.306 0.000 1.014 117 G CA 1.186 45.952 45.100 -0.557 0.000 0.812 117 G HN 2.414 nan 8.290 nan 0.000 0.508 118 G N -2.053 106.587 108.800 -0.267 0.000 2.157 118 G HA2 -0.218 3.742 3.960 0.000 0.000 0.248 118 G HA3 -0.218 3.742 3.960 0.000 0.000 0.248 118 G C 0.048 174.648 174.900 -0.500 0.000 0.979 118 G CA 0.711 45.600 45.100 -0.351 0.000 0.650 118 G HN 1.322 nan 8.290 nan 0.000 0.529 119 H N -0.271 118.732 119.070 -0.110 0.000 2.637 119 H HA 0.500 5.056 4.556 0.000 0.000 0.363 119 H C 0.275 175.523 175.328 -0.134 0.000 1.131 119 H CA -0.667 55.239 56.048 -0.238 0.000 1.183 119 H CB 1.281 30.676 29.762 -0.611 0.000 1.637 119 H HN 0.216 nan 8.280 nan 0.000 0.531 120 R N 1.940 122.387 120.500 -0.089 0.000 2.349 120 R HA 0.305 4.645 4.340 0.000 0.000 0.299 120 R C -0.849 175.359 176.300 -0.154 0.000 1.027 120 R CA -0.416 55.599 56.100 -0.143 0.000 0.958 120 R CB 0.859 30.875 30.300 -0.474 0.000 1.047 120 R HN 0.463 nan 8.270 nan 0.000 0.468 121 Y N 0.267 120.603 120.300 0.059 0.000 2.409 121 Y HA 0.461 5.011 4.550 0.000 0.000 0.339 121 Y C 0.381 176.370 175.900 0.149 0.000 1.033 121 Y CA -0.729 57.458 58.100 0.145 0.000 1.094 121 Y CB 2.021 40.531 38.460 0.083 0.000 1.210 121 Y HN 0.620 nan 8.280 nan 0.000 0.456 122 A N 1.569 124.582 122.820 0.323 0.000 2.279 122 A HA 0.634 4.954 4.320 0.000 0.000 0.303 122 A C 0.085 177.725 177.584 0.093 0.000 1.108 122 A CA -0.437 51.731 52.037 0.219 0.000 0.830 122 A CB 0.243 19.316 19.000 0.121 0.000 1.106 122 A HN 0.779 nan 8.150 nan 0.000 0.493 123 S N 0.307 116.016 115.700 0.016 0.000 2.652 123 S HA 0.818 5.288 4.470 0.000 0.000 0.267 123 S C 0.745 175.327 174.600 -0.030 0.000 1.201 123 S CA 0.190 58.378 58.200 -0.019 0.000 0.996 123 S CB 0.584 63.748 63.200 -0.061 0.000 1.054 123 S HN 2.703 nan 8.310 nan 0.000 0.561 124 G N -0.015 108.775 108.800 -0.017 0.000 2.472 124 G HA2 -0.064 3.896 3.960 0.000 0.000 0.205 124 G HA3 -0.064 3.896 3.960 0.000 0.000 0.205 124 G C -0.687 174.211 174.900 -0.003 0.000 1.270 124 G CA -0.189 44.905 45.100 -0.010 0.000 0.974 124 G HN 1.140 nan 8.290 nan 0.000 0.542 125 M N 0.320 119.916 119.600 -0.006 0.000 2.300 125 M HA 0.687 5.167 4.480 0.000 0.000 0.348 125 M C -0.696 175.599 176.300 -0.009 0.000 1.151 125 M CA -0.829 54.467 55.300 -0.007 0.000 1.046 125 M CB 1.745 34.343 32.600 -0.003 0.000 1.647 125 M HN 0.616 nan 8.290 nan 0.000 0.451 126 V N 6.693 126.600 119.914 -0.012 0.000 2.378 126 V HA 0.450 4.570 4.120 0.000 0.000 0.288 126 V C -0.260 175.826 176.094 -0.014 0.000 1.016 126 V CA -0.598 61.694 62.300 -0.013 0.000 0.840 126 V CB 1.429 33.240 31.823 -0.020 0.000 0.994 126 V HN 0.796 nan 8.190 nan 0.000 0.431 127 I N 4.899 125.469 120.570 -0.000 0.000 2.331 127 I HA 0.380 4.550 4.170 0.000 0.000 0.292 127 I C -0.418 175.710 176.117 0.017 0.000 0.998 127 I CA -0.612 60.696 61.300 0.012 0.000 1.267 127 I CB 1.919 39.934 38.000 0.026 0.000 1.386 127 I HN 0.289 nan 8.210 nan 0.000 0.476 128 V N 6.184 126.105 119.914 0.013 0.000 2.328 128 V HA 0.430 4.550 4.120 0.000 0.000 0.278 128 V C 0.146 176.305 176.094 0.108 0.000 1.021 128 V CA -0.023 62.294 62.300 0.029 0.000 0.838 128 V CB 1.204 32.977 31.823 -0.085 0.000 0.999 128 V HN 0.888 nan 8.190 nan 0.000 0.447 129 T N 2.898 117.558 114.554 0.178 0.000 2.587 129 T HA 0.880 5.230 4.350 0.000 0.000 0.282 129 T C -0.291 174.514 174.700 0.176 0.000 1.018 129 T CA 0.280 62.477 62.100 0.161 0.000 1.120 129 T CB 1.609 70.532 68.868 0.091 0.000 1.538 129 T HN 1.653 nan 8.240 nan 0.000 0.480 130 G N 1.069 109.920 108.800 0.085 0.000 2.428 130 G HA2 0.222 4.182 3.960 0.000 0.000 0.681 130 G HA3 0.222 4.182 3.960 0.000 0.000 0.681 130 G C -1.503 173.398 174.900 0.002 0.000 1.340 130 G CA -0.432 44.680 45.100 0.020 0.000 0.915 130 G HN 0.640 nan 8.290 nan 0.000 0.645 131 K N 0.460 120.843 120.400 -0.029 0.000 2.307 131 K HA 0.733 5.053 4.320 0.000 0.000 0.263 131 K C 0.498 177.066 176.600 -0.053 0.000 0.973 131 K CA 0.195 56.467 56.287 -0.025 0.000 0.846 131 K CB 1.269 33.759 32.500 -0.017 0.000 1.100 131 K HN 1.909 nan 8.250 nan 0.000 0.438 132 G N 1.997 110.769 108.800 -0.047 0.000 2.336 132 G HA2 -0.067 3.893 3.960 0.000 0.000 0.286 132 G HA3 -0.067 3.893 3.960 0.000 0.000 0.286 132 G C -0.421 174.456 174.900 -0.040 0.000 1.269 132 G CA -0.648 44.414 45.100 -0.063 0.000 0.873 132 G HN 0.502 nan 8.290 nan 0.000 0.494 133 N N 0.155 118.828 118.700 -0.045 0.000 2.333 133 N HA 0.039 4.779 4.740 0.000 0.000 0.178 133 N C 1.147 176.676 175.510 0.031 0.000 1.018 133 N CA 0.816 53.863 53.050 -0.006 0.000 0.882 133 N CB -0.126 38.359 38.487 -0.003 0.000 0.984 133 N HN 0.373 nan 8.380 nan 0.000 0.434 134 S N 0.678 116.366 115.700 -0.019 0.000 2.546 134 S HA 0.202 4.672 4.470 0.000 0.000 0.290 134 S C 0.811 175.559 174.600 0.247 0.000 1.262 134 S CA -0.416 57.831 58.200 0.078 0.000 1.083 134 S CB 0.476 63.520 63.200 -0.260 0.000 0.859 134 S HN 0.292 nan 8.310 nan 0.000 0.495 135 G N 2.625 111.637 108.800 0.354 0.000 2.380 135 G HA2 0.294 4.255 3.960 0.000 0.000 0.262 135 G HA3 0.294 4.255 3.960 0.000 0.000 0.262 135 G C 0.490 175.608 174.900 0.364 0.000 1.243 135 G CA -0.630 44.657 45.100 0.312 0.000 0.865 135 G HN 0.589 nan 8.290 nan 0.000 0.513 136 K N 1.161 121.724 120.400 0.271 0.000 2.116 136 K HA 0.001 4.321 4.320 0.000 0.000 0.203 136 K C 2.744 179.375 176.600 0.051 0.000 1.052 136 K CA 1.293 57.676 56.287 0.160 0.000 0.952 136 K CB -0.316 32.269 32.500 0.143 0.000 0.729 136 K HN 0.470 nan 8.250 nan 0.000 0.446 137 T N 1.502 116.121 114.554 0.108 0.000 2.684 137 T HA -0.091 4.259 4.350 0.000 0.000 0.267 137 T C -1.035 173.768 174.700 0.171 0.000 1.036 137 T CA 1.493 63.676 62.100 0.139 0.000 1.148 137 T CB -0.873 68.101 68.868 0.177 0.000 0.863 137 T HN 0.127 nan 8.240 nan 0.000 0.436 138 P HA 0.003 nan 4.420 nan 0.000 0.218 138 P C 1.665 178.956 177.300 -0.015 0.000 1.149 138 P CA 0.462 63.654 63.100 0.152 0.000 0.817 138 P CB -0.117 31.753 31.700 0.284 0.000 0.785 139 L N 0.408 121.545 121.223 -0.143 0.000 2.056 139 L HA -0.090 4.250 4.340 0.000 0.000 0.207 139 L C 2.096 178.739 176.870 -0.379 0.000 1.078 139 L CA 2.103 56.697 54.840 -0.410 0.000 0.749 139 L CB -1.188 40.353 42.059 -0.863 0.000 0.901 139 L HN -0.056 nan 8.230 nan 0.000 0.433 140 V N -2.859 116.874 119.914 -0.302 0.000 2.407 140 V HA -0.249 3.871 4.120 0.000 0.000 0.248 140 V C 2.532 178.370 176.094 -0.428 0.000 1.055 140 V CA 1.457 63.549 62.300 -0.347 0.000 1.049 140 V CB -1.235 30.410 31.823 -0.297 0.000 0.662 140 V HN 0.443 nan 8.190 nan 0.000 0.455 141 H N 0.949 119.873 119.070 -0.243 0.000 2.389 141 H HA 0.136 4.692 4.556 0.000 0.000 0.299 141 H C 2.507 177.600 175.328 -0.391 0.000 1.081 141 H CA 1.852 57.730 56.048 -0.284 0.000 1.345 141 H CB -0.146 29.586 29.762 -0.050 0.000 1.393 141 H HN 0.581 nan 8.280 nan 0.000 0.520 142 A N 0.892 123.592 122.820 -0.200 0.000 1.930 142 A HA -0.102 4.218 4.320 0.000 0.000 0.217 142 A C 2.442 179.779 177.584 -0.411 0.000 1.175 142 A CA 0.933 52.817 52.037 -0.256 0.000 0.627 142 A CB -0.583 18.281 19.000 -0.226 0.000 0.815 142 A HN 0.259 nan 8.150 nan 0.000 0.443 143 L N -0.015 120.933 121.223 -0.458 0.000 2.156 143 L HA 0.061 4.401 4.340 0.000 0.000 0.208 143 L C 2.375 178.895 176.870 -0.583 0.000 1.095 143 L CA 1.894 56.418 54.840 -0.526 0.000 0.770 143 L CB -0.921 40.862 42.059 -0.460 0.000 0.914 143 L HN 0.309 nan 8.230 nan 0.000 0.439 144 G N -1.229 107.158 108.800 -0.687 0.000 2.421 144 G HA2 -0.277 3.683 3.960 0.000 0.000 0.216 144 G HA3 -0.277 3.683 3.960 0.000 0.000 0.216 144 G C 1.508 175.947 174.900 -0.767 0.000 1.171 144 G CA 0.650 45.212 45.100 -0.897 0.000 0.775 144 G HN 0.399 nan 8.290 nan 0.000 0.543 145 E N 1.124 120.903 120.200 -0.701 0.000 2.077 145 E HA -0.072 4.278 4.350 0.000 0.000 0.193 145 E C 2.820 179.249 176.600 -0.284 0.000 0.989 145 E CA 1.190 57.459 56.400 -0.218 0.000 0.800 145 E CB -0.359 29.300 29.700 -0.069 0.000 0.746 145 E HN 0.271 nan 8.360 nan 0.000 0.452 146 A N 1.315 123.828 122.820 -0.512 0.000 1.877 146 A HA -0.116 4.204 4.320 0.000 0.000 0.216 146 A C 2.444 179.662 177.584 -0.609 0.000 1.186 146 A CA 1.283 52.828 52.037 -0.820 0.000 0.620 146 A CB -0.691 17.363 19.000 -1.578 0.000 0.822 146 A HN 0.306 nan 8.150 nan 0.000 0.443 147 L N -0.774 120.133 121.223 -0.527 0.000 2.291 147 L HA -0.034 4.306 4.340 0.000 0.000 0.214 147 L C 2.706 179.457 176.870 -0.199 0.000 1.120 147 L CA 0.721 55.355 54.840 -0.342 0.000 0.799 147 L CB -0.776 41.069 42.059 -0.358 0.000 0.925 147 L HN 0.499 nan 8.230 nan 0.000 0.446 148 G N -0.289 108.404 108.800 -0.179 0.000 2.422 148 G HA2 0.074 4.034 3.960 0.000 0.000 0.218 148 G HA3 0.074 4.034 3.960 0.000 0.000 0.218 148 G C 1.292 176.164 174.900 -0.046 0.000 1.146 148 G CA 0.845 45.901 45.100 -0.072 0.000 0.769 148 G HN 0.514 nan 8.290 nan 0.000 0.547 149 G N 0.565 109.332 108.800 -0.055 0.000 2.677 149 G HA2 -0.416 3.544 3.960 0.000 0.000 0.321 149 G HA3 -0.416 3.544 3.960 0.000 0.000 0.321 149 G C 1.270 176.179 174.900 0.014 0.000 1.181 149 G CA 1.045 46.142 45.100 -0.005 0.000 0.965 149 G HN 0.525 nan 8.290 nan 0.000 0.548 150 K N 1.394 121.806 120.400 0.020 0.000 2.296 150 K HA 0.118 4.438 4.320 0.000 0.000 0.200 150 K C 0.131 176.744 176.600 0.021 0.000 1.048 150 K CA 0.885 57.187 56.287 0.024 0.000 0.966 150 K CB 0.023 32.539 32.500 0.027 0.000 0.754 150 K HN 0.478 nan 8.250 nan 0.000 0.466 151 D N 1.106 121.516 120.400 0.017 0.000 2.277 151 D HA 0.163 4.803 4.640 0.000 0.000 0.250 151 D C -0.185 176.126 176.300 0.018 0.000 1.032 151 D CA -0.272 53.739 54.000 0.020 0.000 0.947 151 D CB 1.244 42.056 40.800 0.019 0.000 1.159 151 D HN -0.147 nan 8.370 nan 0.000 0.460 152 K N 0.298 120.697 120.400 -0.001 0.000 2.126 152 K HA 0.255 4.575 4.320 0.000 0.000 0.257 152 K C -0.360 176.211 176.600 -0.048 0.000 1.007 152 K CA -0.521 55.733 56.287 -0.055 0.000 0.928 152 K CB 0.632 33.053 32.500 -0.132 0.000 1.013 152 K HN 0.434 nan 8.250 nan 0.000 0.473 153 Y N -1.477 118.747 120.300 -0.127 0.000 2.457 153 Y HA 0.656 5.206 4.550 0.000 0.000 0.333 153 Y C -0.592 175.179 175.900 -0.215 0.000 1.119 153 Y CA -1.454 56.548 58.100 -0.163 0.000 1.143 153 Y CB 1.012 39.384 38.460 -0.146 0.000 1.230 153 Y HN 0.485 nan 8.280 nan 0.000 0.469 154 A N 1.814 124.535 122.820 -0.165 0.000 2.306 154 A HA 0.671 4.991 4.320 0.000 0.000 0.314 154 A C -0.548 177.007 177.584 -0.050 0.000 1.164 154 A CA -0.615 51.260 52.037 -0.270 0.000 0.822 154 A CB 0.293 19.072 19.000 -0.368 0.000 1.130 154 A HN 0.808 nan 8.150 nan 0.000 0.496 155 T N 2.081 116.588 114.554 -0.077 0.000 2.791 155 T HA 0.470 4.820 4.350 0.000 0.000 0.288 155 T C -0.562 174.132 174.700 -0.010 0.000 0.999 155 T CA -0.251 61.859 62.100 0.017 0.000 0.952 155 T CB 1.016 69.938 68.868 0.090 0.000 0.938 155 T HN 0.396 nan 8.240 nan 0.000 0.444 156 V N 5.151 125.077 119.914 0.020 0.000 2.370 156 V HA 0.444 4.564 4.120 0.000 0.000 0.279 156 V C 0.340 176.491 176.094 0.096 0.000 1.029 156 V CA -0.770 61.561 62.300 0.051 0.000 0.870 156 V CB 1.043 32.912 31.823 0.077 0.000 0.984 156 V HN 0.696 nan 8.190 nan 0.000 0.451 157 R N 4.095 124.606 120.500 0.018 0.000 2.393 157 R HA 0.665 5.005 4.340 0.000 0.000 0.310 157 R C -1.322 175.066 176.300 0.147 0.000 0.968 157 R CA -0.457 55.590 56.100 -0.089 0.000 0.867 157 R CB 1.851 31.730 30.300 -0.701 0.000 1.124 157 R HN 0.590 nan 8.270 nan 0.000 0.450 158 F N 0.186 120.198 119.950 0.104 0.000 2.615 158 F HA 0.370 4.897 4.527 0.000 0.000 0.312 158 F C 0.330 176.180 175.800 0.083 0.000 1.119 158 F CA -0.407 57.599 58.000 0.010 0.000 0.979 158 F CB 1.980 40.676 39.000 -0.506 0.000 1.266 158 F HN 0.714 nan 8.300 nan 0.000 0.444 159 G N 3.227 111.582 108.800 -0.741 0.000 2.356 159 G HA2 -0.206 3.754 3.960 0.000 0.000 0.296 159 G HA3 -0.206 3.754 3.960 0.000 0.000 0.296 159 G C -0.514 174.159 174.900 -0.379 0.000 1.022 159 G CA 0.684 45.346 45.100 -0.730 0.000 0.961 159 G HN 0.723 nan 8.290 nan 0.000 0.510 160 E N -0.381 119.606 120.200 -0.356 0.000 2.266 160 E HA 0.568 4.918 4.350 0.000 0.000 0.268 160 E C -2.010 174.315 176.600 -0.458 0.000 0.879 160 E CA -2.308 53.774 56.400 -0.529 0.000 0.762 160 E CB 1.921 31.043 29.700 -0.963 0.000 1.199 160 E HN -0.007 nan 8.360 nan 0.000 0.422 161 P HA 0.116 nan 4.420 nan 0.000 0.225 161 P C -0.926 176.268 177.300 -0.177 0.000 1.768 161 P CA -0.034 62.953 63.100 -0.189 0.000 0.943 161 P CB -0.118 31.503 31.700 -0.133 0.000 1.936 162 L N 0.322 121.406 121.223 -0.232 0.000 2.309 162 L HA 0.392 4.732 4.340 0.000 0.000 0.261 162 L C 0.792 177.714 176.870 0.087 0.000 1.021 162 L CA -1.145 53.634 54.840 -0.102 0.000 0.823 162 L CB 1.547 43.498 42.059 -0.180 0.000 1.366 162 L HN 0.028 nan 8.230 nan 0.000 0.423 163 S N -0.366 115.400 115.700 0.110 0.000 2.560 163 S HA 0.408 4.878 4.470 0.000 0.000 0.284 163 S C 1.040 175.747 174.600 0.179 0.000 1.327 163 S CA 0.219 58.489 58.200 0.117 0.000 1.055 163 S CB 0.525 63.766 63.200 0.068 0.000 0.868 163 S HN 1.481 nan 8.310 nan 0.000 0.506 164 G N 1.322 110.195 108.800 0.122 0.000 2.189 164 G HA2 -0.289 3.671 3.960 0.000 0.000 0.267 164 G HA3 -0.289 3.671 3.960 0.000 0.000 0.267 164 G C -0.143 174.799 174.900 0.070 0.000 0.975 164 G CA 0.456 45.602 45.100 0.077 0.000 0.644 164 G HN 0.840 nan 8.290 nan 0.000 0.537 165 Y N 0.963 121.276 120.300 0.022 0.000 2.359 165 Y HA 0.399 4.949 4.550 0.000 0.000 0.334 165 Y C 0.902 176.829 175.900 0.045 0.000 1.058 165 Y CA -0.135 57.983 58.100 0.030 0.000 1.244 165 Y CB 0.732 39.188 38.460 -0.006 0.000 1.187 165 Y HN 0.314 nan 8.280 nan 0.000 0.510 166 N N 1.018 119.822 118.700 0.172 0.000 2.530 166 N HA 0.069 4.809 4.740 0.000 0.000 0.273 166 N C 0.341 176.011 175.510 0.266 0.000 1.173 166 N CA 0.301 53.475 53.050 0.208 0.000 0.967 166 N CB 0.831 39.450 38.487 0.220 0.000 1.109 166 N HN 0.670 nan 8.380 nan 0.000 0.453 167 T N -1.725 112.958 114.554 0.216 0.000 3.111 167 T HA 0.154 4.504 4.350 0.000 0.000 0.284 167 T C -0.269 174.636 174.700 0.343 0.000 0.983 167 T CA -0.541 61.626 62.100 0.111 0.000 0.900 167 T CB -0.212 68.646 68.868 -0.016 0.000 1.132 167 T HN 0.455 nan 8.240 nan 0.000 0.531 168 D N 0.782 121.424 120.400 0.403 0.000 2.317 168 D HA 0.233 4.873 4.640 0.000 0.000 0.234 168 D C 0.472 177.017 176.300 0.410 0.000 1.112 168 D CA -0.819 53.396 54.000 0.357 0.000 0.840 168 D CB 0.965 41.898 40.800 0.222 0.000 1.078 168 D HN 0.055 nan 8.370 nan 0.000 0.486 169 F N 4.947 125.074 119.950 0.294 0.000 2.120 169 F HA -0.272 4.255 4.527 0.000 0.000 0.300 169 F C 1.669 177.534 175.800 0.108 0.000 1.095 169 F CA 1.535 59.620 58.000 0.140 0.000 1.249 169 F CB 0.079 39.187 39.000 0.180 0.000 0.995 169 F HN 0.386 nan 8.300 nan 0.000 0.480 170 N N 0.096 118.931 118.700 0.225 0.000 2.244 170 N HA -0.132 4.608 4.740 0.000 0.000 0.183 170 N C 1.990 177.501 175.510 0.002 0.000 1.016 170 N CA 1.456 54.571 53.050 0.108 0.000 0.866 170 N CB -0.589 38.009 38.487 0.185 0.000 0.980 170 N HN 0.256 nan 8.380 nan 0.000 0.430 171 V N 0.819 120.757 119.914 0.039 0.000 2.548 171 V HA -0.144 3.976 4.120 0.000 0.000 0.249 171 V C 1.936 178.005 176.094 -0.041 0.000 1.055 171 V CA 0.863 63.179 62.300 0.027 0.000 1.065 171 V CB -0.616 31.257 31.823 0.083 0.000 0.681 171 V HN 0.131 nan 8.190 nan 0.000 0.462 172 F N 1.861 121.603 119.950 -0.347 0.000 2.102 172 F HA -0.188 4.339 4.527 0.000 0.000 0.298 172 F C 2.317 177.801 175.800 -0.527 0.000 1.105 172 F CA 2.172 59.828 58.000 -0.574 0.000 1.239 172 F CB -0.609 37.658 39.000 -1.221 0.000 0.991 172 F HN 0.117 nan 8.300 nan 0.000 0.474 173 V N -1.888 117.591 119.914 -0.724 0.000 2.626 173 V HA -0.192 3.928 4.120 0.000 0.000 0.252 173 V C 2.177 178.029 176.094 -0.404 0.000 1.067 173 V CA 2.166 64.065 62.300 -0.668 0.000 1.081 173 V CB -0.933 30.619 31.823 -0.451 0.000 0.686 173 V HN 0.440 nan 8.190 nan 0.000 0.468 174 D N 0.739 120.997 120.400 -0.236 0.000 2.097 174 D HA -0.204 4.436 4.640 0.000 0.000 0.197 174 D C 1.748 177.905 176.300 -0.239 0.000 0.984 174 D CA 1.764 55.700 54.000 -0.106 0.000 0.826 174 D CB -0.025 40.790 40.800 0.025 0.000 0.973 174 D HN 0.489 nan 8.370 nan 0.000 0.460 175 D N 0.478 120.741 120.400 -0.228 0.000 2.117 175 D HA -0.108 4.532 4.640 0.000 0.000 0.197 175 D C 2.293 178.424 176.300 -0.282 0.000 0.987 175 D CA 0.469 54.349 54.000 -0.201 0.000 0.829 175 D CB -0.216 40.511 40.800 -0.122 0.000 0.961 175 D HN 0.394 nan 8.370 nan 0.000 0.460 176 I N 1.132 121.440 120.570 -0.437 0.000 2.202 176 I HA -0.237 3.933 4.170 0.000 0.000 0.242 176 I C 2.524 178.415 176.117 -0.377 0.000 1.091 176 I CA 0.942 61.983 61.300 -0.432 0.000 1.368 176 I CB -0.254 37.373 38.000 -0.623 0.000 1.058 176 I HN -0.081 nan 8.210 nan 0.000 0.410 177 A N 1.007 123.530 122.820 -0.496 0.000 1.883 177 A HA -0.274 4.046 4.320 0.000 0.000 0.217 177 A C 2.447 179.720 177.584 -0.518 0.000 1.186 177 A CA 2.066 53.727 52.037 -0.627 0.000 0.624 177 A CB -0.734 17.581 19.000 -1.142 0.000 0.822 177 A HN 0.382 nan 8.150 nan 0.000 0.444 178 R N -0.368 119.845 120.500 -0.478 0.000 2.081 178 R HA -0.104 4.236 4.340 0.000 0.000 0.235 178 R C 2.267 178.505 176.300 -0.103 0.000 1.131 178 R CA 1.583 57.523 56.100 -0.267 0.000 0.960 178 R CB -0.459 29.735 30.300 -0.176 0.000 0.856 178 R HN 0.425 nan 8.270 nan 0.000 0.436 179 A N 0.989 123.763 122.820 -0.076 0.000 1.877 179 A HA -0.167 4.154 4.320 0.000 0.000 0.216 179 A C 2.234 179.872 177.584 0.090 0.000 1.186 179 A CA 1.717 53.791 52.037 0.062 0.000 0.620 179 A CB -0.453 18.544 19.000 -0.005 0.000 0.822 179 A HN 0.394 nan 8.150 nan 0.000 0.443 180 M N -0.910 118.704 119.600 0.023 0.000 2.296 180 M HA 0.005 4.485 4.480 0.000 0.000 0.265 180 M C 1.885 178.326 176.300 0.235 0.000 1.064 180 M CA 0.963 56.346 55.300 0.137 0.000 1.109 180 M CB -0.349 32.313 32.600 0.104 0.000 1.396 180 M HN 0.347 nan 8.290 nan 0.000 0.430 181 L N -0.537 120.758 121.223 0.121 0.000 2.240 181 L HA -0.140 4.200 4.340 0.000 0.000 0.211 181 L C 1.944 178.843 176.870 0.049 0.000 1.106 181 L CA 1.067 55.990 54.840 0.137 0.000 0.793 181 L CB -0.104 41.977 42.059 0.036 0.000 0.927 181 L HN 0.371 nan 8.230 nan 0.000 0.446 182 Q N -2.131 117.655 119.800 -0.023 0.000 2.214 182 Q HA 0.205 4.546 4.340 0.000 0.000 0.229 182 Q C -0.395 175.307 176.000 -0.497 0.000 0.835 182 Q CA 0.051 55.699 55.803 -0.258 0.000 0.953 182 Q CB 1.095 29.589 28.738 -0.407 0.000 1.131 182 Q HN 0.414 nan 8.270 nan 0.000 0.501 183 H N -1.083 118.107 119.070 0.201 0.000 2.961 183 H HA 0.295 4.851 4.556 0.000 0.000 0.371 183 H C -0.003 175.229 175.328 -0.160 0.000 1.190 183 H CA -0.534 55.558 56.048 0.072 0.000 1.138 183 H CB 1.842 31.599 29.762 -0.007 0.000 1.816 183 H HN -0.076 nan 8.280 nan 0.000 0.551 184 R N 0.902 121.087 120.500 -0.525 0.000 2.100 184 R HA 0.113 4.453 4.340 0.000 0.000 0.220 184 R C -0.167 175.921 176.300 -0.353 0.000 1.091 184 R CA 0.655 56.168 56.100 -0.979 0.000 0.986 184 R CB 0.475 30.064 30.300 -1.185 0.000 0.888 184 R HN 0.224 nan 8.270 nan 0.000 0.444 185 V N 2.275 122.080 119.914 -0.181 0.000 2.378 185 V HA 0.381 4.501 4.120 0.000 0.000 0.288 185 V C -0.476 175.601 176.094 -0.028 0.000 1.016 185 V CA -0.572 61.666 62.300 -0.104 0.000 0.840 185 V CB 1.668 33.432 31.823 -0.099 0.000 0.994 185 V HN 0.101 nan 8.190 nan 0.000 0.431 186 I N 4.717 125.263 120.570 -0.039 0.000 2.545 186 I HA 0.591 4.761 4.170 0.000 0.000 0.292 186 I C -0.718 175.372 176.117 -0.045 0.000 1.040 186 I CA -0.977 60.314 61.300 -0.015 0.000 1.068 186 I CB 2.424 40.417 38.000 -0.011 0.000 1.251 186 I HN 0.245 nan 8.210 nan 0.000 0.424 187 V N 6.705 126.607 119.914 -0.020 0.000 2.448 187 V HA 0.467 4.587 4.120 0.000 0.000 0.295 187 V C -0.176 175.903 176.094 -0.026 0.000 1.025 187 V CA -0.452 61.798 62.300 -0.083 0.000 0.859 187 V CB 2.090 33.807 31.823 -0.175 0.000 0.988 187 V HN 0.470 nan 8.190 nan 0.000 0.431 188 I N 3.972 124.540 120.570 -0.003 0.000 2.354 188 I HA 0.335 4.505 4.170 0.000 0.000 0.286 188 I C -0.636 175.539 176.117 0.096 0.000 1.007 188 I CA -0.333 61.027 61.300 0.101 0.000 1.167 188 I CB 1.563 39.663 38.000 0.167 0.000 1.320 188 I HN 0.524 nan 8.210 nan 0.000 0.458 189 D N 5.937 126.416 120.400 0.131 0.000 2.396 189 D HA 0.253 4.893 4.640 0.000 0.000 0.225 189 D C -0.336 176.084 176.300 0.200 0.000 1.121 189 D CA 0.465 54.553 54.000 0.148 0.000 0.853 189 D CB 0.805 41.727 40.800 0.203 0.000 1.043 189 D HN 0.499 nan 8.370 nan 0.000 0.500 190 S N 3.363 119.145 115.700 0.136 0.000 3.225 190 S HA -0.133 4.338 4.470 0.000 0.000 0.812 190 S C 0.404 175.080 174.600 0.127 0.000 0.610 190 S CA -0.434 57.825 58.200 0.100 0.000 1.518 190 S CB -1.129 62.100 63.200 0.048 0.000 1.023 190 S HN 0.603 nan 8.310 nan 0.000 0.891 191 L N 3.307 124.605 121.223 0.125 0.000 2.611 191 L HA 0.169 4.509 4.340 0.000 0.000 0.229 191 L C 1.476 178.424 176.870 0.131 0.000 1.137 191 L CA 0.200 55.139 54.840 0.165 0.000 0.901 191 L CB -0.172 41.976 42.059 0.148 0.000 1.098 191 L HN 0.643 nan 8.230 nan 0.000 0.456 192 K N 0.173 120.613 120.400 0.066 0.000 2.188 192 K HA -0.069 4.252 4.320 0.000 0.000 0.246 192 K C 0.655 177.269 176.600 0.024 0.000 1.026 192 K CA 0.297 56.597 56.287 0.021 0.000 0.871 192 K CB 0.495 32.972 32.500 -0.038 0.000 1.042 192 K HN 0.121 nan 8.250 nan 0.000 0.509 193 N N -1.811 116.889 118.700 0.001 0.000 3.078 193 N HA -0.271 4.469 4.740 0.000 0.000 0.221 193 N C 0.237 175.827 175.510 0.133 0.000 0.163 193 N CA 1.685 54.751 53.050 0.026 0.000 3.866 193 N CB -1.635 36.805 38.487 -0.079 0.000 1.005 193 N HN 0.472 nan 8.380 nan 0.000 0.246 194 V N 3.245 123.310 119.914 0.251 0.000 3.096 194 V HA 0.381 4.501 4.120 0.000 0.000 0.306 194 V C 1.382 177.576 176.094 0.168 0.000 1.088 194 V CA 0.158 62.617 62.300 0.264 0.000 1.129 194 V CB -0.106 31.965 31.823 0.413 0.000 1.014 194 V HN 0.398 nan 8.190 nan 0.000 0.486 208 S N 5.770 121.435 115.700 -0.058 0.000 2.584 208 S HA 0.340 4.810 4.470 0.000 0.000 0.270 208 S C 1.188 175.760 174.600 -0.048 0.000 1.346 208 S CA -0.205 57.941 58.200 -0.090 0.000 1.018 208 S CB 1.232 64.322 63.200 -0.184 0.000 0.899 208 S HN 0.688 nan 8.310 nan 0.000 0.542 209 R N 1.320 121.801 120.500 -0.032 0.000 2.096 209 R HA -0.040 4.300 4.340 0.000 0.000 0.235 209 R C 2.540 178.887 176.300 0.078 0.000 1.127 209 R CA 1.373 57.498 56.100 0.042 0.000 0.968 209 R CB -1.119 29.197 30.300 0.027 0.000 0.861 209 R HN 0.879 nan 8.270 nan 0.000 0.440 210 G N 0.684 109.465 108.800 -0.031 0.000 2.421 210 G HA2 -0.273 3.687 3.960 0.000 0.000 0.216 210 G HA3 -0.273 3.687 3.960 0.000 0.000 0.216 210 G C 1.545 176.449 174.900 0.007 0.000 1.171 210 G CA 0.785 45.889 45.100 0.006 0.000 0.775 210 G HN 0.408 nan 8.290 nan 0.000 0.543 211 A N 0.251 122.903 122.820 -0.280 0.000 1.902 211 A HA 0.041 4.361 4.320 0.000 0.000 0.217 211 A C 2.189 179.860 177.584 0.144 0.000 1.181 211 A CA 1.618 53.633 52.037 -0.037 0.000 0.623 211 A CB -0.551 18.390 19.000 -0.098 0.000 0.818 211 A HN 0.392 nan 8.150 nan 0.000 0.443 212 F N 1.132 121.085 119.950 0.005 0.000 2.146 212 F HA -0.141 4.386 4.527 0.000 0.000 0.298 212 F C 1.776 177.609 175.800 0.056 0.000 1.096 212 F CA 1.909 59.928 58.000 0.031 0.000 1.275 212 F CB -0.120 38.886 39.000 0.011 0.000 1.008 212 F HN 0.231 nan 8.300 nan 0.000 0.480 213 D N 0.405 120.879 120.400 0.123 0.000 2.117 213 D HA -0.180 4.460 4.640 0.000 0.000 0.197 213 D C 2.527 178.825 176.300 -0.002 0.000 0.987 213 D CA 0.989 55.018 54.000 0.049 0.000 0.829 213 D CB -0.663 40.213 40.800 0.126 0.000 0.961 213 D HN 0.239 nan 8.370 nan 0.000 0.460 214 L N 0.989 122.264 121.223 0.087 0.000 2.012 214 L HA -0.154 4.186 4.340 0.000 0.000 0.210 214 L C 2.275 179.150 176.870 0.008 0.000 1.073 214 L CA 1.314 56.202 54.840 0.080 0.000 0.748 214 L CB -0.833 41.370 42.059 0.239 0.000 0.891 214 L HN 0.070 nan 8.230 nan 0.000 0.431 215 L N 0.363 121.577 121.223 -0.014 0.000 2.079 215 L HA -0.181 4.159 4.340 0.000 0.000 0.210 215 L C 2.580 179.368 176.870 -0.136 0.000 1.081 215 L CA 2.318 57.119 54.840 -0.064 0.000 0.752 215 L CB -0.638 41.368 42.059 -0.089 0.000 0.896 215 L HN 0.531 nan 8.230 nan 0.000 0.433 216 S N -3.173 112.390 115.700 -0.228 0.000 2.556 216 S HA 0.103 4.573 4.470 0.000 0.000 0.216 216 S C 1.156 175.698 174.600 -0.097 0.000 0.970 216 S CA 0.149 58.229 58.200 -0.200 0.000 0.912 216 S CB -0.127 62.873 63.200 -0.332 0.000 0.790 216 S HN 0.439 nan 8.310 nan 0.000 0.504 217 D N 1.434 121.792 120.400 -0.069 0.000 2.525 217 D HA 0.261 4.902 4.640 0.000 0.000 0.248 217 D C 1.699 177.981 176.300 -0.029 0.000 1.000 217 D CA 0.067 54.046 54.000 -0.035 0.000 0.923 217 D CB -0.293 40.487 40.800 -0.033 0.000 1.101 217 D HN 0.324 nan 8.370 nan 0.000 0.493 218 I N 1.511 122.056 120.570 -0.041 0.000 2.194 218 I HA -0.243 3.927 4.170 0.000 0.000 0.246 218 I C 2.095 178.210 176.117 -0.004 0.000 1.093 218 I CA 1.710 62.986 61.300 -0.039 0.000 1.355 218 I CB -0.036 37.936 38.000 -0.046 0.000 1.046 218 I HN 0.009 nan 8.210 nan 0.000 0.413 219 G N -0.177 108.622 108.800 -0.001 0.000 2.421 219 G HA2 -0.265 3.695 3.960 0.000 0.000 0.216 219 G HA3 -0.265 3.695 3.960 0.000 0.000 0.216 219 G C 1.722 176.643 174.900 0.035 0.000 1.171 219 G CA 0.714 45.820 45.100 0.010 0.000 0.775 219 G HN 0.565 nan 8.290 nan 0.000 0.543 220 A N 0.429 123.277 122.820 0.047 0.000 1.930 220 A HA 0.096 4.416 4.320 0.000 0.000 0.217 220 A C 2.465 180.154 177.584 0.176 0.000 1.175 220 A CA 1.687 53.778 52.037 0.090 0.000 0.627 220 A CB -0.327 18.726 19.000 0.087 0.000 0.815 220 A HN 0.388 nan 8.150 nan 0.000 0.443 221 M N -0.478 119.219 119.600 0.162 0.000 2.086 221 M HA -0.157 4.323 4.480 0.000 0.000 0.261 221 M C 2.572 179.138 176.300 0.443 0.000 1.067 221 M CA 1.608 57.083 55.300 0.292 0.000 1.116 221 M CB -0.441 32.147 32.600 -0.020 0.000 1.348 221 M HN 0.464 nan 8.290 nan 0.000 0.407 222 A N 0.310 123.263 122.820 0.220 0.000 1.877 222 A HA -0.053 4.267 4.320 0.000 0.000 0.216 222 A C 2.362 180.028 177.584 0.137 0.000 1.186 222 A CA 1.942 54.090 52.037 0.185 0.000 0.620 222 A CB -1.022 18.029 19.000 0.084 0.000 0.822 222 A HN 0.507 nan 8.150 nan 0.000 0.443 223 A N -0.737 122.126 122.820 0.072 0.000 1.972 223 A HA -0.045 4.275 4.320 0.000 0.000 0.219 223 A C 2.414 179.967 177.584 -0.051 0.000 1.169 223 A CA 1.995 54.006 52.037 -0.044 0.000 0.635 223 A CB -0.746 18.216 19.000 -0.063 0.000 0.810 223 A HN 0.441 nan 8.150 nan 0.000 0.446 224 S N -0.879 114.897 115.700 0.128 0.000 2.383 224 S HA -0.124 4.346 4.470 0.000 0.000 0.227 224 S C 2.097 176.817 174.600 0.201 0.000 1.026 224 S CA 1.574 59.891 58.200 0.195 0.000 0.981 224 S CB -0.234 63.102 63.200 0.227 0.000 0.818 224 S HN 0.651 nan 8.310 nan 0.000 0.472 225 R N 0.856 121.440 120.500 0.139 0.000 2.119 225 R HA 0.089 4.429 4.340 0.000 0.000 0.222 225 R C 1.312 177.808 176.300 0.327 0.000 1.088 225 R CA 1.397 57.553 56.100 0.093 0.000 0.984 225 R CB -0.436 29.997 30.300 0.223 0.000 0.884 225 R HN 0.403 nan 8.270 nan 0.000 0.447 226 G N -0.925 108.011 108.800 0.227 0.000 2.144 226 G HA2 -0.251 3.709 3.960 0.000 0.000 0.218 226 G HA3 -0.251 3.709 3.960 0.000 0.000 0.218 226 G C 0.209 175.257 174.900 0.247 0.000 0.988 226 G CA 0.099 45.313 45.100 0.191 0.000 0.659 226 G HN 0.592 nan 8.290 nan 0.000 0.522 227 C N -0.921 118.514 119.300 0.225 0.000 2.349 227 C HA 0.920 5.380 4.460 0.000 0.000 0.361 227 C C 0.692 175.696 174.990 0.023 0.000 1.189 227 C CA -0.934 58.132 59.018 0.080 0.000 2.155 227 C CB 1.806 29.632 27.740 0.144 0.000 2.336 227 C HN 1.038 nan 8.230 nan 0.000 0.540 228 V N 2.003 121.896 119.914 -0.034 0.000 2.495 228 V HA 0.672 4.792 4.120 0.000 0.000 0.298 228 V C -0.655 175.415 176.094 -0.040 0.000 1.031 228 V CA -0.245 62.035 62.300 -0.032 0.000 0.871 228 V CB 1.807 33.601 31.823 -0.048 0.000 0.988 228 V HN 0.908 nan 8.190 nan 0.000 0.432 229 V N 8.368 128.265 119.914 -0.027 0.000 2.334 229 V HA 0.479 4.599 4.120 0.000 0.000 0.281 229 V C -0.006 176.061 176.094 -0.045 0.000 1.016 229 V CA -0.335 61.946 62.300 -0.033 0.000 0.832 229 V CB 1.368 33.179 31.823 -0.020 0.000 0.999 229 V HN 0.717 nan 8.190 nan 0.000 0.439 230 I N 4.923 125.448 120.570 -0.075 0.000 2.306 230 I HA 0.627 4.797 4.170 0.000 0.000 0.288 230 I C 0.483 176.555 176.117 -0.076 0.000 1.036 230 I CA -0.112 61.128 61.300 -0.101 0.000 1.221 230 I CB 1.151 39.042 38.000 -0.181 0.000 1.385 230 I HN 0.634 nan 8.210 nan 0.000 0.472 231 A N 4.913 127.712 122.820 -0.035 0.000 2.318 231 A HA 0.694 5.014 4.320 0.000 0.000 0.324 231 A C 0.109 177.698 177.584 0.008 0.000 1.170 231 A CA -0.550 51.492 52.037 0.008 0.000 0.810 231 A CB 1.052 20.085 19.000 0.056 0.000 1.198 231 A HN 0.682 nan 8.150 nan 0.000 0.484 232 S N 1.498 117.209 115.700 0.018 0.000 2.562 232 S HA 0.660 5.130 4.470 0.000 0.000 0.275 232 S C -0.616 174.020 174.600 0.059 0.000 1.281 232 S CA -0.455 57.762 58.200 0.030 0.000 1.045 232 S CB 1.137 64.354 63.200 0.029 0.000 0.962 232 S HN 1.464 nan 8.310 nan 0.000 0.503 233 L N 2.403 123.665 121.223 0.065 0.000 2.555 233 L HA 0.551 4.891 4.340 0.000 0.000 0.264 233 L C -1.662 175.247 176.870 0.065 0.000 0.972 233 L CA -0.440 54.439 54.840 0.065 0.000 0.876 233 L CB 1.326 43.424 42.059 0.065 0.000 1.216 233 L HN 0.763 nan 8.230 nan 0.000 0.415 234 N N 6.389 125.121 118.700 0.054 0.000 2.444 234 N HA 0.464 5.204 4.740 0.000 0.000 0.271 234 N C -2.172 173.360 175.510 0.036 0.000 1.069 234 N CA -1.169 51.910 53.050 0.048 0.000 0.965 234 N CB 1.127 39.636 38.487 0.037 0.000 1.092 234 N HN 0.442 nan 8.380 nan 0.000 0.476 235 P HA 0.012 nan 4.420 nan 0.000 0.261 235 P C 0.163 177.473 177.300 0.017 0.000 1.650 235 P CA 0.051 63.166 63.100 0.025 0.000 0.846 235 P CB -0.175 31.539 31.700 0.023 0.000 1.758 236 T N -0.023 114.540 114.554 0.015 0.000 2.217 236 T HA -0.210 4.140 4.350 0.000 0.000 0.206 236 T C 1.016 175.718 174.700 0.004 0.000 1.634 236 T CA 1.456 63.560 62.100 0.006 0.000 1.183 236 T CB -1.048 67.821 68.868 0.000 0.000 0.861 236 T HN 0.363 nan 8.240 nan 0.000 0.392 237 S N 1.627 117.329 115.700 0.003 0.000 2.593 237 S HA -0.042 4.429 4.470 0.000 0.000 0.300 237 S C 0.627 175.229 174.600 0.005 0.000 1.267 237 S CA -0.081 58.120 58.200 0.002 0.000 1.065 237 S CB -0.372 62.830 63.200 0.003 0.000 0.807 237 S HN 0.447 nan 8.310 nan 0.000 0.499 238 N N 3.112 121.814 118.700 0.002 0.000 2.378 238 N HA 0.046 4.786 4.740 0.000 0.000 0.243 238 N C -1.014 174.498 175.510 0.003 0.000 1.137 238 N CA -0.167 52.885 53.050 0.003 0.000 0.862 238 N CB 0.197 38.684 38.487 -0.000 0.000 1.116 238 N HN 0.608 nan 8.380 nan 0.000 0.499 239 D N 1.492 121.895 120.400 0.005 0.000 2.365 239 D HA -0.031 4.609 4.640 0.000 0.000 0.237 239 D C 1.219 177.524 176.300 0.008 0.000 1.190 239 D CA -0.495 53.508 54.000 0.005 0.000 0.867 239 D CB 0.571 41.374 40.800 0.005 0.000 1.050 239 D HN 0.218 nan 8.370 nan 0.000 0.491 240 D N 3.666 124.071 120.400 0.007 0.000 2.369 240 D HA -0.307 4.333 4.640 0.000 0.000 0.213 240 D C 1.191 177.499 176.300 0.012 0.000 0.982 240 D CA 0.925 54.930 54.000 0.009 0.000 0.931 240 D CB 0.025 40.829 40.800 0.007 0.000 0.889 240 D HN 0.679 nan 8.370 nan 0.000 0.487 241 K N 1.212 121.620 120.400 0.012 0.000 2.262 241 K HA -0.017 4.303 4.320 0.000 0.000 0.200 241 K C 2.432 179.046 176.600 0.023 0.000 1.049 241 K CA 0.794 57.091 56.287 0.016 0.000 0.979 241 K CB -0.316 32.191 32.500 0.012 0.000 0.773 241 K HN 0.408 nan 8.250 nan 0.000 0.474 242 I N -2.431 118.152 120.570 0.022 0.000 4.035 242 I HA 0.112 4.282 4.170 0.000 0.000 0.321 242 I C 1.372 177.506 176.117 0.029 0.000 1.289 242 I CA -0.262 61.056 61.300 0.029 0.000 1.236 242 I CB 0.518 38.535 38.000 0.027 0.000 1.076 242 I HN -0.193 nan 8.210 nan 0.000 0.418 243 V N 1.685 121.612 119.914 0.022 0.000 2.626 243 V HA -0.161 3.959 4.120 0.000 0.000 0.252 243 V C 2.492 178.599 176.094 0.023 0.000 1.067 243 V CA 2.021 64.333 62.300 0.020 0.000 1.081 243 V CB -0.684 31.147 31.823 0.014 0.000 0.686 243 V HN 0.425 nan 8.190 nan 0.000 0.468 244 E N -0.062 120.153 120.200 0.024 0.000 2.299 244 E HA -0.062 4.288 4.350 0.000 0.000 0.193 244 E C 1.742 178.363 176.600 0.036 0.000 0.998 244 E CA 0.302 56.718 56.400 0.027 0.000 0.851 244 E CB -0.076 29.638 29.700 0.025 0.000 0.795 244 E HN 0.437 nan 8.360 nan 0.000 0.492 245 L N -0.574 120.674 121.223 0.042 0.000 2.313 245 L HA 0.026 4.366 4.340 0.000 0.000 0.214 245 L C 1.657 178.557 176.870 0.049 0.000 1.119 245 L CA 1.044 55.917 54.840 0.055 0.000 0.809 245 L CB -0.037 42.060 42.059 0.064 0.000 0.933 245 L HN 0.023 nan 8.230 nan 0.000 0.449 246 V N -0.565 119.373 119.914 0.041 0.000 2.446 246 V HA -0.151 3.969 4.120 0.000 0.000 0.244 246 V C 2.391 178.505 176.094 0.032 0.000 1.039 246 V CA 1.463 63.786 62.300 0.039 0.000 1.045 246 V CB -0.501 31.343 31.823 0.035 0.000 0.681 246 V HN 0.391 nan 8.190 nan 0.000 0.459 247 K N -0.045 120.372 120.400 0.028 0.000 2.288 247 K HA -0.171 4.149 4.320 0.000 0.000 0.201 247 K C 2.070 178.683 176.600 0.022 0.000 1.048 247 K CA 1.191 57.491 56.287 0.022 0.000 0.956 247 K CB 0.048 32.559 32.500 0.018 0.000 0.746 247 K HN 0.371 nan 8.250 nan 0.000 0.461 248 E N 1.367 121.584 120.200 0.028 0.000 2.060 248 E HA -0.036 4.315 4.350 0.000 0.000 0.189 248 E C 1.827 178.441 176.600 0.022 0.000 0.974 248 E CA 1.234 57.652 56.400 0.029 0.000 0.808 248 E CB -0.138 29.587 29.700 0.042 0.000 0.768 248 E HN 0.189 nan 8.360 nan 0.000 0.453 249 A N 0.145 122.981 122.820 0.026 0.000 1.883 249 A HA -0.189 4.131 4.320 0.000 0.000 0.217 249 A C 2.437 180.030 177.584 0.014 0.000 1.186 249 A CA 2.154 54.202 52.037 0.018 0.000 0.624 249 A CB -0.858 18.161 19.000 0.031 0.000 0.822 249 A HN 0.307 nan 8.150 nan 0.000 0.444 250 S N -1.000 114.712 115.700 0.019 0.000 2.368 250 S HA -0.135 4.335 4.470 0.000 0.000 0.224 250 S C 2.090 176.694 174.600 0.007 0.000 1.029 250 S CA 1.284 59.494 58.200 0.016 0.000 0.988 250 S CB -0.311 62.902 63.200 0.021 0.000 0.838 250 S HN 0.660 nan 8.310 nan 0.000 0.462 251 R N 0.978 121.482 120.500 0.007 0.000 2.062 251 R HA 0.015 4.355 4.340 0.000 0.000 0.231 251 R C 1.726 178.025 176.300 -0.002 0.000 1.136 251 R CA 1.732 57.834 56.100 0.002 0.000 0.948 251 R CB -0.202 30.102 30.300 0.007 0.000 0.845 251 R HN 0.295 nan 8.270 nan 0.000 0.430 252 S N 0.090 115.791 115.700 0.001 0.000 2.502 252 S HA 0.168 4.638 4.470 0.000 0.000 0.215 252 S C 0.741 175.334 174.600 -0.010 0.000 1.009 252 S CA -0.224 57.974 58.200 -0.003 0.000 0.908 252 S CB 0.454 63.656 63.200 0.005 0.000 0.801 252 S HN 0.373 nan 8.310 nan 0.000 0.505 253 N N 1.369 120.061 118.700 -0.013 0.000 2.205 253 N HA 0.220 4.961 4.740 0.000 0.000 0.201 253 N C -0.527 174.974 175.510 -0.015 0.000 1.128 253 N CA 0.141 53.178 53.050 -0.021 0.000 0.867 253 N CB 0.750 39.217 38.487 -0.033 0.000 0.996 253 N HN 0.130 nan 8.380 nan 0.000 0.503 254 S N -0.541 115.152 115.700 -0.012 0.000 2.501 254 S HA 0.312 4.782 4.470 0.000 0.000 0.301 254 S C 1.084 175.669 174.600 -0.024 0.000 1.096 254 S CA -0.540 57.653 58.200 -0.013 0.000 1.063 254 S CB 2.435 65.630 63.200 -0.007 0.000 1.042 254 S HN 0.045 nan 8.310 nan 0.000 0.494 255 T N 1.732 116.269 114.554 -0.028 0.000 2.937 255 T HA 0.130 4.480 4.350 0.000 0.000 0.260 255 T C 0.477 175.143 174.700 -0.056 0.000 1.051 255 T CA 0.672 62.743 62.100 -0.047 0.000 1.141 255 T CB 0.109 68.948 68.868 -0.047 0.000 0.879 255 T HN 0.492 nan 8.240 nan 0.000 0.459 256 S N -0.158 115.521 115.700 -0.035 0.000 2.588 256 S HA 0.706 5.176 4.470 0.000 0.000 0.275 256 S C -1.505 173.085 174.600 -0.017 0.000 1.130 256 S CA -0.773 57.408 58.200 -0.032 0.000 0.855 256 S CB 2.278 65.475 63.200 -0.005 0.000 1.116 256 S HN 0.213 nan 8.310 nan 0.000 0.472 257 L N 2.115 123.326 121.223 -0.019 0.000 2.408 257 L HA 0.739 5.079 4.340 0.000 0.000 0.268 257 L C -1.692 175.183 176.870 0.007 0.000 0.986 257 L CA -0.715 54.124 54.840 -0.001 0.000 0.820 257 L CB 1.794 43.851 42.059 -0.002 0.000 1.303 257 L HN 0.472 nan 8.230 nan 0.000 0.411 258 V N 5.569 125.506 119.914 0.038 0.000 2.409 258 V HA 0.441 4.561 4.120 0.000 0.000 0.290 258 V C -0.185 176.037 176.094 0.213 0.000 1.017 258 V CA -0.447 61.903 62.300 0.083 0.000 0.841 258 V CB 1.588 33.416 31.823 0.008 0.000 1.003 258 V HN 0.584 nan 8.190 nan 0.000 0.426 259 I N 2.282 122.992 120.570 0.232 0.000 2.646 259 I HA 0.841 5.011 4.170 0.000 0.000 0.299 259 I C 0.409 176.604 176.117 0.131 0.000 1.036 259 I CA -0.500 60.927 61.300 0.213 0.000 1.074 259 I CB 2.434 40.475 38.000 0.068 0.000 1.258 259 I HN 0.557 nan 8.210 nan 0.000 0.430 260 S N 3.120 118.708 115.700 -0.187 0.000 2.593 260 S HA 0.552 5.022 4.470 0.000 0.000 0.269 260 S C 0.311 174.682 174.600 -0.381 0.000 1.334 260 S CA 0.019 57.768 58.200 -0.752 0.000 1.015 260 S CB 1.149 63.737 63.200 -1.019 0.000 0.912 260 S HN 0.918 nan 8.310 nan 0.000 0.541 261 T N -1.968 112.349 114.554 -0.394 0.000 2.804 261 T HA 0.466 4.816 4.350 0.000 0.000 0.272 261 T C 0.066 174.650 174.700 -0.194 0.000 0.986 261 T CA -0.271 61.700 62.100 -0.215 0.000 0.999 261 T CB 0.657 69.434 68.868 -0.151 0.000 1.307 261 T HN 0.579 nan 8.240 nan 0.000 0.586 262 D N -0.456 119.871 120.400 -0.123 0.000 2.349 262 D HA 0.112 4.752 4.640 0.000 0.000 0.224 262 D C 0.374 176.623 176.300 -0.086 0.000 1.029 262 D CA -0.058 53.885 54.000 -0.096 0.000 0.879 262 D CB -0.479 40.283 40.800 -0.063 0.000 0.906 262 D HN 0.306 nan 8.370 nan 0.000 0.528 263 V N 1.694 121.549 119.914 -0.097 0.000 2.394 263 V HA 0.105 4.225 4.120 0.000 0.000 0.282 263 V C 0.046 176.083 176.094 -0.096 0.000 1.031 263 V CA -1.013 61.245 62.300 -0.070 0.000 0.881 263 V CB 1.480 33.276 31.823 -0.045 0.000 0.982 263 V HN 0.016 nan 8.190 nan 0.000 0.451 264 D N 3.976 124.341 120.400 -0.058 0.000 2.493 264 D HA 0.248 4.888 4.640 0.000 0.000 0.240 264 D C 1.272 177.557 176.300 -0.026 0.000 1.142 264 D CA 1.709 55.683 54.000 -0.044 0.000 0.872 264 D CB 1.205 42.011 40.800 0.009 0.000 1.173 264 D HN 0.996 nan 8.370 nan 0.000 0.467 265 G N 2.693 111.470 108.800 -0.039 0.000 2.205 265 G HA2 -0.311 3.649 3.960 0.000 0.000 0.261 265 G HA3 -0.311 3.649 3.960 0.000 0.000 0.261 265 G C 0.384 175.316 174.900 0.053 0.000 0.980 265 G CA 0.459 45.583 45.100 0.040 0.000 0.632 265 G HN 0.595 nan 8.290 nan 0.000 0.533 266 E N -0.360 119.778 120.200 -0.104 0.000 2.216 266 E HA 0.557 4.907 4.350 0.000 0.000 0.279 266 E C -0.615 175.841 176.600 -0.240 0.000 0.997 266 E CA -1.034 55.338 56.400 -0.047 0.000 0.817 266 E CB 0.643 30.317 29.700 -0.043 0.000 1.096 266 E HN 0.294 nan 8.360 nan 0.000 0.393 267 W N 1.800 123.082 121.300 -0.030 0.000 2.950 267 W HA 0.344 5.004 4.660 0.000 0.000 0.340 267 W C -0.559 175.922 176.519 -0.063 0.000 1.139 267 W CA -0.638 56.682 57.345 -0.042 0.000 1.188 267 W CB 1.605 31.038 29.460 -0.046 0.000 1.426 267 W HN 0.406 nan 8.180 nan 0.000 0.531 268 Q N 1.205 121.096 119.800 0.152 0.000 2.333 268 Q HA 0.650 4.990 4.340 0.000 0.000 0.267 268 Q C -1.409 174.568 176.000 -0.037 0.000 1.012 268 Q CA -0.603 55.207 55.803 0.012 0.000 0.824 268 Q CB 1.971 30.703 28.738 -0.010 0.000 1.290 268 Q HN 0.381 nan 8.270 nan 0.000 0.449 269 V N 5.164 124.944 119.914 -0.223 0.000 2.384 269 V HA 0.384 4.504 4.120 0.000 0.000 0.287 269 V C -0.705 175.247 176.094 -0.236 0.000 1.020 269 V CA -0.752 61.381 62.300 -0.279 0.000 0.850 269 V CB 1.317 32.775 31.823 -0.607 0.000 0.987 269 V HN 0.647 nan 8.190 nan 0.000 0.436 270 L N 4.779 125.929 121.223 -0.122 0.000 2.319 270 L HA 0.626 4.966 4.340 0.000 0.000 0.281 270 L C 0.128 176.942 176.870 -0.093 0.000 1.005 270 L CA 0.111 54.894 54.840 -0.095 0.000 0.828 270 L CB 1.471 43.494 42.059 -0.060 0.000 1.227 270 L HN 0.795 nan 8.230 nan 0.000 0.415 271 T N 2.906 117.390 114.554 -0.117 0.000 2.861 271 T HA 0.548 4.898 4.350 0.000 0.000 0.287 271 T C -0.155 174.412 174.700 -0.221 0.000 1.003 271 T CA -0.784 61.224 62.100 -0.152 0.000 0.977 271 T CB 1.425 70.199 68.868 -0.156 0.000 0.996 271 T HN 0.574 nan 8.240 nan 0.000 0.448 272 R N 3.234 123.607 120.500 -0.213 0.000 2.216 272 R HA 0.297 4.637 4.340 0.000 0.000 0.332 272 R C 1.534 177.605 176.300 -0.383 0.000 1.056 272 R CA -0.091 55.871 56.100 -0.229 0.000 0.901 272 R CB 0.672 30.885 30.300 -0.145 0.000 1.039 272 R HN 0.909 nan 8.270 nan 0.000 0.456 273 T N -0.810 113.445 114.554 -0.498 0.000 3.113 273 T HA 0.211 4.561 4.350 0.000 0.000 0.256 273 T C 0.892 175.335 174.700 -0.428 0.000 1.131 273 T CA 0.270 61.890 62.100 -0.800 0.000 1.074 273 T CB 0.350 68.669 68.868 -0.915 0.000 0.944 273 T HN 0.705 nan 8.240 nan 0.000 0.516 274 G N 0.430 109.083 108.800 -0.245 0.000 2.336 274 G HA2 0.239 4.199 3.960 0.000 0.000 0.300 274 G HA3 0.239 4.199 3.960 0.000 0.000 0.300 274 G C -1.666 173.188 174.900 -0.076 0.000 1.375 274 G CA -0.992 44.026 45.100 -0.137 0.000 0.885 274 G HN 0.291 nan 8.290 nan 0.000 0.599 275 E N 0.144 120.318 120.200 -0.043 0.000 2.498 275 E HA 0.368 4.718 4.350 0.000 0.000 0.252 275 E C 1.500 178.103 176.600 0.006 0.000 1.025 275 E CA 1.363 57.757 56.400 -0.010 0.000 0.938 275 E CB -0.269 29.436 29.700 0.008 0.000 0.947 275 E HN 2.200 nan 8.360 nan 0.000 0.478 276 G N 3.581 112.391 108.800 0.017 0.000 2.189 276 G HA2 -0.282 3.678 3.960 0.000 0.000 0.267 276 G HA3 -0.282 3.678 3.960 0.000 0.000 0.267 276 G C 0.031 174.949 174.900 0.029 0.000 0.975 276 G CA 0.435 45.557 45.100 0.037 0.000 0.644 276 G HN 0.428 nan 8.290 nan 0.000 0.537 277 L N 0.188 121.415 121.223 0.007 0.000 2.469 277 L HA 0.509 4.849 4.340 0.000 0.000 0.253 277 L C 1.200 178.067 176.870 -0.005 0.000 1.143 277 L CA -0.456 54.396 54.840 0.020 0.000 0.804 277 L CB 0.261 42.324 42.059 0.007 0.000 1.214 277 L HN 0.344 nan 8.230 nan 0.000 0.476 278 Q N 0.379 120.187 119.800 0.013 0.000 2.373 278 Q HA 0.221 4.561 4.340 0.000 0.000 0.255 278 Q C -0.249 175.713 176.000 -0.063 0.000 0.980 278 Q CA -0.087 55.713 55.803 -0.005 0.000 0.882 278 Q CB 0.705 29.463 28.738 0.034 0.000 1.249 278 Q HN 0.281 nan 8.270 nan 0.000 0.438 279 R N 3.005 123.470 120.500 -0.058 0.000 2.221 279 R HA 0.318 4.658 4.340 0.000 0.000 0.327 279 R C -0.945 175.314 176.300 -0.067 0.000 1.033 279 R CA -0.208 55.840 56.100 -0.087 0.000 0.887 279 R CB 0.310 30.571 30.300 -0.064 0.000 1.057 279 R HN 0.550 nan 8.270 nan 0.000 0.455 280 L N 2.222 123.389 121.223 -0.095 0.000 2.358 280 L HA 0.541 4.881 4.340 0.000 0.000 0.268 280 L C 0.312 177.159 176.870 -0.038 0.000 1.032 280 L CA -0.742 54.074 54.840 -0.040 0.000 0.805 280 L CB 1.930 43.977 42.059 -0.020 0.000 1.253 280 L HN 0.625 nan 8.230 nan 0.000 0.452 281 T N 0.299 114.851 114.554 -0.003 0.000 2.956 281 T HA 0.519 4.869 4.350 0.000 0.000 0.312 281 T C -1.325 173.386 174.700 0.018 0.000 1.151 281 T CA -0.502 61.576 62.100 -0.036 0.000 1.024 281 T CB 0.913 69.759 68.868 -0.036 0.000 1.140 281 T HN 0.868 nan 8.240 nan 0.000 0.473 282 H N 0.625 119.621 119.070 -0.123 0.000 2.990 282 H HA 0.637 5.193 4.556 0.000 0.000 0.336 282 H C -1.492 173.777 175.328 -0.097 0.000 1.306 282 H CA -0.750 55.200 56.048 -0.162 0.000 1.118 282 H CB 1.336 30.806 29.762 -0.486 0.000 1.856 282 H HN 0.536 nan 8.280 nan 0.000 0.538 283 T N 1.622 116.224 114.554 0.079 0.000 2.940 283 T HA 0.486 4.837 4.350 0.000 0.000 0.288 283 T C -0.570 174.240 174.700 0.183 0.000 1.033 283 T CA -0.662 61.482 62.100 0.074 0.000 1.033 283 T CB 1.306 70.226 68.868 0.085 0.000 1.079 283 T HN 0.252 nan 8.240 nan 0.000 0.496 284 L N 2.710 124.036 121.223 0.171 0.000 2.386 284 L HA 0.507 4.847 4.340 0.000 0.000 0.271 284 L C -0.600 176.381 176.870 0.185 0.000 0.993 284 L CA -0.592 54.374 54.840 0.210 0.000 0.819 284 L CB 2.087 44.266 42.059 0.201 0.000 1.294 284 L HN 0.489 nan 8.230 nan 0.000 0.414 285 Q N 1.745 121.627 119.800 0.136 0.000 2.309 285 Q HA 0.812 5.152 4.340 0.000 0.000 0.264 285 Q C -0.358 175.535 176.000 -0.179 0.000 1.008 285 Q CA -0.507 55.341 55.803 0.076 0.000 0.853 285 Q CB 2.383 31.229 28.738 0.179 0.000 1.314 285 Q HN 0.755 nan 8.270 nan 0.000 0.448 286 T N -2.162 112.255 114.554 -0.228 0.000 2.864 286 T HA 0.865 5.215 4.350 0.000 0.000 0.299 286 T C -0.597 173.906 174.700 -0.328 0.000 1.166 286 T CA -0.735 61.101 62.100 -0.440 0.000 1.007 286 T CB 1.758 70.509 68.868 -0.196 0.000 1.219 286 T HN 0.599 nan 8.240 nan 0.000 0.506 287 S N 0.050 115.568 115.700 -0.302 0.000 2.547 287 S HA 0.637 5.107 4.470 0.000 0.000 0.270 287 S C -1.836 172.686 174.600 -0.130 0.000 1.150 287 S CA -1.022 57.130 58.200 -0.079 0.000 0.850 287 S CB 0.730 64.046 63.200 0.193 0.000 1.118 287 S HN 0.721 nan 8.310 nan 0.000 0.461 288 Y N 1.006 121.351 120.300 0.075 0.000 2.310 288 Y HA 0.673 5.223 4.550 0.000 0.000 0.326 288 Y C 1.284 177.215 175.900 0.051 0.000 1.151 288 Y CA 0.761 58.896 58.100 0.058 0.000 1.195 288 Y CB 1.430 39.921 38.460 0.051 0.000 1.210 288 Y HN 1.096 nan 8.280 nan 0.000 0.483 289 G N 0.951 109.882 108.800 0.218 0.000 3.019 289 G HA2 0.248 4.208 3.960 0.000 0.000 0.152 289 G HA3 0.248 4.208 3.960 0.000 0.000 0.152 289 G C -0.968 173.977 174.900 0.075 0.000 1.320 289 G CA -0.633 44.538 45.100 0.119 0.000 1.013 289 G HN 0.544 nan 8.290 nan 0.000 0.593 290 E N -0.479 119.722 120.200 0.001 0.000 2.313 290 E HA 0.270 4.620 4.350 0.000 0.000 0.272 290 E C -0.248 176.306 176.600 -0.076 0.000 1.038 290 E CA -0.484 55.830 56.400 -0.143 0.000 0.863 290 E CB 0.200 29.727 29.700 -0.287 0.000 1.060 290 E HN 0.544 nan 8.360 nan 0.000 0.402 291 H N 2.075 121.162 119.070 0.027 0.000 2.820 291 H HA -0.167 4.389 4.556 0.000 0.000 0.295 291 H C 0.059 175.403 175.328 0.027 0.000 1.187 291 H CA 0.878 56.934 56.048 0.014 0.000 1.144 291 H CB -2.056 27.714 29.762 0.013 0.000 1.354 291 H HN 0.581 nan 8.280 nan 0.000 0.395 292 S N -2.777 112.990 115.700 0.111 0.000 3.476 292 S HA -0.176 4.294 4.470 0.000 0.000 0.309 292 S C 0.753 175.537 174.600 0.308 0.000 1.222 292 S CA 0.679 58.958 58.200 0.130 0.000 0.922 292 S CB -1.266 61.942 63.200 0.013 0.000 1.023 292 S HN 0.378 nan 8.310 nan 0.000 0.591 293 V N 2.606 122.663 119.914 0.238 0.000 2.470 293 V HA 0.245 4.365 4.120 0.000 0.000 0.276 293 V C 0.604 176.800 176.094 0.171 0.000 1.040 293 V CA -0.082 62.322 62.300 0.174 0.000 1.008 293 V CB 1.180 33.075 31.823 0.119 0.000 0.990 293 V HN 0.472 nan 8.190 nan 0.000 0.477 294 L N 5.441 126.708 121.223 0.072 0.000 2.343 294 L HA 0.591 4.931 4.340 0.000 0.000 0.275 294 L C 0.063 176.877 176.870 -0.094 0.000 1.056 294 L CA 0.343 55.111 54.840 -0.121 0.000 0.804 294 L CB 1.887 43.799 42.059 -0.245 0.000 1.203 294 L HN 0.682 nan 8.230 nan 0.000 0.440 295 T N 5.461 119.946 114.554 -0.115 0.000 2.861 295 T HA 0.536 4.886 4.350 0.000 0.000 0.287 295 T C -0.065 174.562 174.700 -0.121 0.000 1.003 295 T CA -0.312 61.763 62.100 -0.043 0.000 0.977 295 T CB 1.541 70.454 68.868 0.075 0.000 0.996 295 T HN 0.385 nan 8.240 nan 0.000 0.448 296 I N 4.299 124.854 120.570 -0.026 0.000 2.304 296 I HA 0.258 4.429 4.170 0.000 0.000 0.291 296 I C 0.330 176.547 176.117 0.166 0.000 1.018 296 I CA -0.938 60.362 61.300 -0.000 0.000 1.260 296 I CB 0.552 38.625 38.000 0.122 0.000 1.390 296 I HN 0.548 nan 8.210 nan 0.000 0.475 297 H N 3.921 123.063 119.070 0.121 0.000 2.771 297 H HA 0.250 4.806 4.556 0.000 0.000 0.364 297 H C 0.282 175.640 175.328 0.050 0.000 1.133 297 H CA -0.355 55.741 56.048 0.080 0.000 1.423 297 H CB 0.677 30.476 29.762 0.061 0.000 1.425 297 H HN 0.547 nan 8.280 nan 0.000 0.606 298 T N -1.340 113.277 114.554 0.105 0.000 2.881 298 T HA 0.414 4.764 4.350 0.000 0.000 0.291 298 T C 0.304 174.983 174.700 -0.036 0.000 0.990 298 T CA -0.841 61.224 62.100 -0.057 0.000 0.976 298 T CB 1.002 69.705 68.868 -0.275 0.000 0.970 298 T HN 0.654 nan 8.240 nan 0.000 0.438 307 A N 1.550 124.391 122.820 0.035 0.000 2.351 307 A HA 0.669 4.989 4.320 0.000 0.000 0.257 307 A C -0.004 177.586 177.584 0.010 0.000 1.087 307 A CA 0.259 52.307 52.037 0.019 0.000 0.798 307 A CB 0.579 19.593 19.000 0.023 0.000 1.033 307 A HN 1.026 nan 8.150 nan 0.000 0.488 308 S N 1.392 117.092 115.700 -0.000 0.000 2.707 308 S HA 0.621 5.091 4.470 0.000 0.000 0.303 308 S C 0.250 174.847 174.600 -0.005 0.000 1.132 308 S CA -0.090 58.108 58.200 -0.003 0.000 1.046 308 S CB 0.863 64.057 63.200 -0.011 0.000 1.004 308 S HN 1.603 nan 8.310 nan 0.000 0.483 309 G N 1.837 110.637 108.800 -0.001 0.000 2.720 309 G HA2 0.134 4.094 3.960 0.000 0.000 0.237 309 G HA3 0.134 4.094 3.960 0.000 0.000 0.237 309 G C 0.579 175.477 174.900 -0.003 0.000 1.239 309 G CA -0.490 44.610 45.100 -0.001 0.000 0.847 309 G HN 0.877 nan 8.290 nan 0.000 0.593 310 K N 0.449 120.847 120.400 -0.002 0.000 2.211 310 K HA -0.034 4.286 4.320 0.000 0.000 0.203 310 K C 2.591 179.190 176.600 -0.002 0.000 1.050 310 K CA 1.258 57.544 56.287 -0.003 0.000 0.945 310 K CB -0.165 32.334 32.500 -0.001 0.000 0.732 310 K HN 0.483 nan 8.250 nan 0.000 0.451 311 A N 1.130 123.949 122.820 -0.001 0.000 1.872 311 A HA -0.077 4.243 4.320 0.000 0.000 0.214 311 A C 1.947 179.530 177.584 -0.002 0.000 1.187 311 A CA 1.095 53.131 52.037 -0.001 0.000 0.614 311 A CB -0.422 18.578 19.000 0.001 0.000 0.826 311 A HN 0.290 nan 8.150 nan 0.000 0.442 312 I N -0.576 119.992 120.570 -0.003 0.000 2.454 312 I HA -0.235 3.935 4.170 0.000 0.000 0.254 312 I C 2.688 178.801 176.117 -0.007 0.000 1.156 312 I CA 1.100 62.398 61.300 -0.004 0.000 1.433 312 I CB -0.341 37.656 38.000 -0.004 0.000 1.082 312 I HN 0.366 nan 8.210 nan 0.000 0.432 313 Q N 0.962 120.757 119.800 -0.007 0.000 2.050 313 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 313 Q C 2.189 178.185 176.000 -0.007 0.000 0.980 313 Q CA 2.123 57.920 55.803 -0.009 0.000 0.840 313 Q CB -0.249 28.483 28.738 -0.011 0.000 0.898 313 Q HN 0.418 nan 8.270 nan 0.000 0.424 314 T N 0.427 114.979 114.554 -0.004 0.000 2.995 314 T HA -0.024 4.327 4.350 0.000 0.000 0.269 314 T C 1.865 176.563 174.700 -0.003 0.000 1.091 314 T CA 0.798 62.897 62.100 -0.002 0.000 1.128 314 T CB 0.035 68.903 68.868 0.000 0.000 0.891 314 T HN 0.052 nan 8.240 nan 0.000 0.492 315 V N 0.947 120.859 119.914 -0.005 0.000 2.626 315 V HA -0.072 4.048 4.120 0.000 0.000 0.252 315 V C 2.196 178.285 176.094 -0.009 0.000 1.067 315 V CA 1.079 63.375 62.300 -0.006 0.000 1.081 315 V CB -0.447 31.372 31.823 -0.007 0.000 0.686 315 V HN 0.381 nan 8.190 nan 0.000 0.468 316 I N -0.686 119.879 120.570 -0.009 0.000 2.500 316 I HA -0.061 4.109 4.170 0.000 0.000 0.252 316 I C 2.340 178.453 176.117 -0.007 0.000 1.142 316 I CA 1.227 62.520 61.300 -0.011 0.000 1.451 316 I CB -0.373 37.621 38.000 -0.011 0.000 1.093 316 I HN 0.101 nan 8.210 nan 0.000 0.430 317 K N 0.877 121.275 120.400 -0.004 0.000 2.057 317 K HA -0.098 4.222 4.320 0.000 0.000 0.206 317 K C 1.542 178.142 176.600 -0.000 0.000 1.050 317 K CA 1.382 57.669 56.287 0.000 0.000 0.935 317 K CB -0.876 31.626 32.500 0.003 0.000 0.715 317 K HN 0.490 nan 8.250 nan 0.000 0.439 318 N N 0.947 119.645 118.700 -0.002 0.000 2.609 318 N HA -0.120 4.620 4.740 0.000 0.000 0.190 318 N C 0.745 176.251 175.510 -0.007 0.000 1.157 318 N CA 0.965 54.013 53.050 -0.003 0.000 0.918 318 N CB -0.222 38.263 38.487 -0.004 0.000 0.978 318 N HN 0.093 nan 8.380 nan 0.000 0.448 319 D N 0.863 121.257 120.400 -0.010 0.000 2.144 319 D HA -0.100 4.540 4.640 0.000 0.000 0.200 319 D C 1.484 177.776 176.300 -0.013 0.000 0.978 319 D CA 1.014 55.004 54.000 -0.017 0.000 0.833 319 D CB -0.055 40.730 40.800 -0.025 0.000 0.961 319 D HN 0.488 nan 8.370 nan 0.000 0.470 320 E N 0.124 120.321 120.200 -0.005 0.000 2.152 320 E HA -0.026 4.325 4.350 0.000 0.000 0.192 320 E C 1.115 177.716 176.600 0.002 0.000 0.983 320 E CA -0.061 56.341 56.400 0.002 0.000 0.818 320 E CB 0.273 29.980 29.700 0.011 0.000 0.758 320 E HN 0.273 nan 8.360 nan 0.000 0.467 321 L N 0.000 121.224 121.223 0.001 0.000 2.949 321 L HA 0.000 4.340 4.340 0.000 0.000 0.249 321 L CA 0.000 54.841 54.840 0.002 0.000 0.813 321 L CB 0.000 42.060 42.059 0.001 0.000 0.961 321 L HN 0.000 nan 8.230 nan 0.000 0.502