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 2c38_1_S DATA FIRST_RESID 1 DATA SEQUENCE MSSTPSNQNI IPIIKKESIV SLFEKGIRQD GRKLTDYRPL SITLDYAKKA DATA SEQUENCE DGSALVKLGT TMVLAGTKLE IDKPYEDTPN QGNLIVNVEL LPLAYETFEP DATA SEQUENCE GPPDENAIEL ARVVDRSLRD SKALDLTKLV IEPGKSVWTV WLDVYVLDYG DATA SEQUENCE GNVLDACTLA SVAALYNTKV YKVEQXXXXI SVNKNEVVGK LPLNYPVVTI DATA SEQUENCE SVAKVDKYLV VDPDLDEESI MDAKISFSYT PDLKIVGIQK SGKGSMSLQD DATA SEQUENCE IDQAENTARS TAVKLLEELK KHLGI 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 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 S N 2.793 118.490 115.700 -0.005 0.000 2.525 2 S HA 0.912 5.382 4.470 0.000 0.000 0.278 2 S C -0.739 173.857 174.600 -0.005 0.000 1.234 2 S CA 0.295 58.490 58.200 -0.007 0.000 1.058 2 S CB 0.944 64.139 63.200 -0.008 0.000 0.983 2 S HN 0.899 nan 8.310 nan 0.000 0.495 3 S N 2.702 118.399 115.700 -0.005 0.000 2.556 3 S HA 0.507 4.977 4.470 0.000 0.000 0.271 3 S C -0.685 173.914 174.600 -0.002 0.000 1.135 3 S CA -0.955 57.243 58.200 -0.003 0.000 0.858 3 S CB 0.763 63.962 63.200 -0.002 0.000 1.114 3 S HN 0.664 nan 8.310 nan 0.000 0.468 4 T N 4.144 118.698 114.554 -0.000 0.000 2.866 4 T HA 0.227 4.577 4.350 0.000 0.000 0.293 4 T C -2.201 172.501 174.700 0.004 0.000 1.005 4 T CA -0.198 61.903 62.100 0.002 0.000 1.162 4 T CB -0.603 68.267 68.868 0.003 0.000 0.968 4 T HN 0.578 nan 8.240 nan 0.000 0.530 5 P HA 0.117 nan 4.420 nan 0.000 0.266 5 P C 0.687 177.996 177.300 0.015 0.000 1.215 5 P CA -0.215 62.891 63.100 0.010 0.000 0.763 5 P CB 0.849 32.555 31.700 0.010 0.000 0.806 6 S N 3.101 118.810 115.700 0.016 0.000 2.425 6 S HA -0.167 4.303 4.470 0.000 0.000 0.225 6 S C 1.438 176.052 174.600 0.024 0.000 1.024 6 S CA 0.717 58.927 58.200 0.017 0.000 0.951 6 S CB -1.092 62.115 63.200 0.013 0.000 0.796 6 S HN 0.451 nan 8.310 nan 0.000 0.498 7 N N 2.555 121.276 118.700 0.034 0.000 2.049 7 N HA -0.150 4.590 4.740 0.000 0.000 0.198 7 N C 1.118 176.658 175.510 0.050 0.000 1.030 7 N CA 1.267 54.348 53.050 0.052 0.000 0.870 7 N CB -1.773 36.766 38.487 0.086 0.000 1.045 7 N HN 0.705 nan 8.380 nan 0.000 0.434 8 Q N 1.344 121.169 119.800 0.042 0.000 3.339 8 Q HA -0.210 4.130 4.340 0.000 0.000 0.293 8 Q C -0.220 175.802 176.000 0.036 0.000 1.307 8 Q CA 0.756 56.578 55.803 0.032 0.000 0.927 8 Q CB -1.829 26.921 28.738 0.020 0.000 0.947 8 Q HN 0.444 nan 8.270 nan 0.000 0.432 9 N N 0.598 119.329 118.700 0.052 0.000 2.399 9 N HA 0.208 4.948 4.740 0.000 0.000 0.284 9 N C 0.116 175.647 175.510 0.036 0.000 1.283 9 N CA 0.873 53.958 53.050 0.059 0.000 0.972 9 N CB 0.019 38.573 38.487 0.113 0.000 1.328 9 N HN 0.981 nan 8.380 nan 0.000 0.486 10 I N 4.622 125.208 120.570 0.026 0.000 2.349 10 I HA 0.163 4.333 4.170 0.000 0.000 0.302 10 I C 0.830 176.956 176.117 0.014 0.000 1.180 10 I CA -0.346 60.965 61.300 0.017 0.000 1.405 10 I CB -0.849 37.159 38.000 0.013 0.000 1.474 10 I HN 0.538 nan 8.210 nan 0.000 0.632 11 I N 7.767 128.346 120.570 0.014 0.000 2.436 11 I HA 0.421 4.591 4.170 0.000 0.000 0.289 11 I C -1.528 174.591 176.117 0.003 0.000 1.083 11 I CA -1.437 59.869 61.300 0.010 0.000 1.372 11 I CB 0.927 38.934 38.000 0.011 0.000 1.408 11 I HN 0.534 nan 8.210 nan 0.000 0.516 12 P HA -0.035 nan 4.420 nan 0.000 0.269 12 P C 0.878 178.174 177.300 -0.006 0.000 1.205 12 P CA 0.066 63.165 63.100 -0.003 0.000 0.780 12 P CB 0.489 32.186 31.700 -0.005 0.000 0.858 13 I N 0.193 120.760 120.570 -0.005 0.000 2.151 13 I HA -0.289 3.881 4.170 0.000 0.000 0.243 13 I C 1.872 177.981 176.117 -0.013 0.000 1.080 13 I CA 1.598 62.895 61.300 -0.006 0.000 1.339 13 I CB -0.861 37.137 38.000 -0.003 0.000 1.039 13 I HN 0.236 nan 8.210 nan 0.000 0.409 14 I N 1.095 121.657 120.570 -0.013 0.000 2.118 14 I HA -0.308 3.862 4.170 0.000 0.000 0.241 14 I C 2.616 178.716 176.117 -0.029 0.000 1.070 14 I CA 1.805 63.094 61.300 -0.018 0.000 1.327 14 I CB -0.730 37.261 38.000 -0.015 0.000 1.034 14 I HN 0.165 nan 8.210 nan 0.000 0.405 15 K N 0.988 121.371 120.400 -0.028 0.000 2.152 15 K HA -0.251 4.069 4.320 0.000 0.000 0.206 15 K C 2.226 178.790 176.600 -0.060 0.000 1.048 15 K CA 1.508 57.771 56.287 -0.039 0.000 0.933 15 K CB -0.083 32.400 32.500 -0.029 0.000 0.721 15 K HN 0.203 nan 8.250 nan 0.000 0.447 16 K N 0.606 120.976 120.400 -0.051 0.000 2.026 16 K HA -0.215 4.105 4.320 0.000 0.000 0.208 16 K C 1.817 178.360 176.600 -0.096 0.000 1.048 16 K CA 1.925 58.172 56.287 -0.066 0.000 0.929 16 K CB -0.013 32.468 32.500 -0.032 0.000 0.713 16 K HN 0.092 nan 8.250 nan 0.000 0.439 17 E N 0.416 120.577 120.200 -0.065 0.000 2.033 17 E HA -0.190 4.160 4.350 0.000 0.000 0.199 17 E C 1.949 178.484 176.600 -0.108 0.000 1.011 17 E CA 2.110 58.471 56.400 -0.065 0.000 0.815 17 E CB -0.184 29.493 29.700 -0.037 0.000 0.755 17 E HN 0.218 nan 8.360 nan 0.000 0.451 18 S N 0.028 115.668 115.700 -0.099 0.000 2.381 18 S HA -0.248 4.222 4.470 0.000 0.000 0.230 18 S C 1.986 176.476 174.600 -0.183 0.000 1.052 18 S CA 1.635 59.769 58.200 -0.109 0.000 1.068 18 S CB -0.466 62.682 63.200 -0.086 0.000 0.918 18 S HN 0.246 nan 8.310 nan 0.000 0.448 19 I N 0.784 121.195 120.570 -0.266 0.000 2.286 19 I HA -0.095 4.075 4.170 0.000 0.000 0.245 19 I C 2.163 177.789 176.117 -0.818 0.000 1.104 19 I CA 0.745 61.741 61.300 -0.506 0.000 1.397 19 I CB -0.514 37.188 38.000 -0.496 0.000 1.072 19 I HN 0.136 nan 8.210 nan 0.000 0.417 20 V N 0.205 119.801 119.914 -0.529 0.000 2.358 20 V HA -0.235 3.885 4.120 0.000 0.000 0.246 20 V C 2.538 178.519 176.094 -0.189 0.000 1.047 20 V CA 2.061 64.156 62.300 -0.341 0.000 1.035 20 V CB -0.656 31.144 31.823 -0.038 0.000 0.658 20 V HN 0.362 nan 8.190 nan 0.000 0.452 21 S N 0.078 115.698 115.700 -0.133 0.000 2.400 21 S HA -0.124 4.346 4.470 0.000 0.000 0.232 21 S C 1.865 176.416 174.600 -0.081 0.000 1.025 21 S CA 1.447 59.607 58.200 -0.067 0.000 0.993 21 S CB -0.335 62.834 63.200 -0.051 0.000 0.808 21 S HN 0.467 nan 8.310 nan 0.000 0.478 22 L N -0.200 120.942 121.223 -0.134 0.000 2.072 22 L HA -0.007 4.333 4.340 0.000 0.000 0.205 22 L C 2.116 178.992 176.870 0.011 0.000 1.079 22 L CA 0.860 55.660 54.840 -0.067 0.000 0.752 22 L CB -0.481 41.533 42.059 -0.075 0.000 0.906 22 L HN 0.243 nan 8.230 nan 0.000 0.436 23 F N 0.707 120.483 119.950 -0.290 0.000 2.161 23 F HA -0.244 4.283 4.527 0.000 0.000 0.300 23 F C 2.600 177.972 175.800 -0.714 0.000 1.089 23 F CA 1.271 58.945 58.000 -0.544 0.000 1.282 23 F CB -0.868 37.659 39.000 -0.789 0.000 1.010 23 F HN 0.258 nan 8.300 nan 0.000 0.485 24 E N 0.337 120.338 120.200 -0.332 0.000 2.204 24 E HA -0.191 4.159 4.350 0.000 0.000 0.195 24 E C 1.328 177.914 176.600 -0.023 0.000 0.990 24 E CA 0.938 57.276 56.400 -0.103 0.000 0.821 24 E CB 0.121 29.857 29.700 0.059 0.000 0.750 24 E HN 0.173 nan 8.360 nan 0.000 0.477 25 K N -0.763 119.616 120.400 -0.035 0.000 2.410 25 K HA 0.121 4.441 4.320 0.000 0.000 0.200 25 K C 0.906 177.496 176.600 -0.017 0.000 1.023 25 K CA 0.653 56.935 56.287 -0.010 0.000 1.149 25 K CB 0.848 33.346 32.500 -0.004 0.000 0.859 25 K HN 0.245 nan 8.250 nan 0.000 0.514 26 G N 2.140 110.912 108.800 -0.047 0.000 2.160 26 G HA2 -0.285 3.675 3.960 0.000 0.000 0.251 26 G HA3 -0.285 3.675 3.960 0.000 0.000 0.251 26 G C 0.038 174.916 174.900 -0.038 0.000 1.008 26 G CA 0.557 45.624 45.100 -0.056 0.000 0.724 26 G HN 0.439 nan 8.290 nan 0.000 0.514 27 I N -1.026 119.547 120.570 0.005 0.000 3.002 27 I HA 0.800 4.970 4.170 0.000 0.000 0.310 27 I C 0.222 176.415 176.117 0.127 0.000 1.087 27 I CA -1.682 59.637 61.300 0.032 0.000 1.017 27 I CB 1.319 39.331 38.000 0.020 0.000 1.226 27 I HN 0.130 nan 8.210 nan 0.000 0.443 28 R N 3.039 123.607 120.500 0.114 0.000 0.000 28 R HA 0.418 4.758 4.340 0.000 0.000 0.000 28 R C 0.345 176.695 176.300 0.083 0.000 0.000 28 R CA -0.716 55.497 56.100 0.190 0.000 0.000 28 R CB 0.763 31.187 30.300 0.207 0.000 0.000 28 R HN 0.581 nan 8.270 nan 0.000 0.000 29 Q N 0.953 120.792 119.800 0.065 0.000 2.020 29 Q HA -0.201 4.139 4.340 0.000 0.000 0.202 29 Q C 1.222 177.237 176.000 0.023 0.000 0.982 29 Q CA 2.177 57.993 55.803 0.022 0.000 0.838 29 Q CB -0.158 28.585 28.738 0.008 0.000 0.899 29 Q HN 0.628 nan 8.270 nan 0.000 0.423 30 D N -1.344 119.075 120.400 0.031 0.000 2.310 30 D HA -0.044 4.596 4.640 0.000 0.000 0.212 30 D C 1.253 177.565 176.300 0.020 0.000 0.965 30 D CA 1.241 55.255 54.000 0.024 0.000 0.879 30 D CB -0.072 40.742 40.800 0.024 0.000 0.921 30 D HN 0.408 nan 8.370 nan 0.000 0.510 31 G N 0.293 109.107 108.800 0.023 0.000 2.380 31 G HA2 -0.238 3.722 3.960 0.000 0.000 0.197 31 G HA3 -0.238 3.722 3.960 0.000 0.000 0.197 31 G C 0.369 175.277 174.900 0.013 0.000 1.001 31 G CA -0.085 45.025 45.100 0.017 0.000 0.668 31 G HN 0.669 nan 8.290 nan 0.000 0.483 32 R N 1.468 121.975 120.500 0.012 0.000 2.679 32 R HA 0.559 4.899 4.340 0.000 0.000 0.269 32 R C 0.159 176.450 176.300 -0.015 0.000 1.076 32 R CA -0.192 55.908 56.100 -0.000 0.000 1.160 32 R CB 0.719 31.017 30.300 -0.004 0.000 1.054 32 R HN 0.218 nan 8.270 nan 0.000 0.507 33 K N 1.427 121.812 120.400 -0.026 0.000 2.149 33 K HA 0.032 4.352 4.320 0.000 0.000 0.245 33 K C 1.392 177.937 176.600 -0.091 0.000 1.024 33 K CA -0.324 55.935 56.287 -0.047 0.000 0.899 33 K CB 0.419 32.898 32.500 -0.035 0.000 1.038 33 K HN 0.535 nan 8.250 nan 0.000 0.496 34 L N 0.766 121.909 121.223 -0.132 0.000 2.265 34 L HA -0.163 4.177 4.340 0.000 0.000 0.215 34 L C 2.111 178.883 176.870 -0.163 0.000 1.117 34 L CA 1.445 56.154 54.840 -0.218 0.000 0.782 34 L CB -0.579 41.335 42.059 -0.242 0.000 0.914 34 L HN 0.818 nan 8.230 nan 0.000 0.441 35 T N -5.831 108.664 114.554 -0.099 0.000 3.092 35 T HA 0.146 4.496 4.350 0.000 0.000 0.258 35 T C 0.405 175.081 174.700 -0.040 0.000 1.031 35 T CA -0.563 61.498 62.100 -0.066 0.000 0.925 35 T CB -0.090 68.757 68.868 -0.035 0.000 1.036 35 T HN -0.057 nan 8.240 nan 0.000 0.544 36 D N 1.140 121.508 120.400 -0.053 0.000 2.313 36 D HA 0.332 4.972 4.640 0.000 0.000 0.247 36 D C -0.875 175.398 176.300 -0.044 0.000 1.094 36 D CA -0.272 53.724 54.000 -0.006 0.000 0.925 36 D CB 0.625 41.423 40.800 -0.005 0.000 1.188 36 D HN 0.273 nan 8.370 nan 0.000 0.430 37 Y N 0.663 120.958 120.300 -0.008 0.000 2.334 37 Y HA 0.254 4.804 4.550 0.000 0.000 0.328 37 Y C 1.230 177.131 175.900 0.001 0.000 1.130 37 Y CA -0.518 57.581 58.100 -0.002 0.000 1.163 37 Y CB 1.050 39.511 38.460 0.001 0.000 1.207 37 Y HN 0.074 nan 8.280 nan 0.000 0.471 38 R N 3.481 124.059 120.500 0.130 0.000 2.784 38 R HA 0.124 4.464 4.340 0.000 0.000 0.266 38 R C -2.378 174.001 176.300 0.133 0.000 1.044 38 R CA -1.408 54.753 56.100 0.101 0.000 1.151 38 R CB -0.165 30.171 30.300 0.060 0.000 1.037 38 R HN 0.394 nan 8.270 nan 0.000 0.478 39 P HA -0.037 nan 4.420 nan 0.000 0.265 39 P C -1.173 176.164 177.300 0.061 0.000 1.193 39 P CA 0.031 63.172 63.100 0.069 0.000 0.765 39 P CB 0.466 32.195 31.700 0.049 0.000 0.823 40 L N 3.082 124.340 121.223 0.058 0.000 2.325 40 L HA 0.515 4.855 4.340 0.000 0.000 0.281 40 L C -0.726 176.141 176.870 -0.006 0.000 1.004 40 L CA 0.034 54.880 54.840 0.011 0.000 0.823 40 L CB 1.366 43.418 42.059 -0.012 0.000 1.236 40 L HN 0.180 nan 8.230 nan 0.000 0.415 41 S N 6.101 121.754 115.700 -0.077 0.000 2.482 41 S HA 0.765 5.235 4.470 0.000 0.000 0.303 41 S C -0.570 173.876 174.600 -0.257 0.000 1.091 41 S CA -0.400 57.743 58.200 -0.094 0.000 1.057 41 S CB 1.270 64.460 63.200 -0.017 0.000 1.031 41 S HN 0.527 nan 8.310 nan 0.000 0.485 42 I N 2.212 122.550 120.570 -0.386 0.000 2.478 42 I HA 0.329 4.499 4.170 0.000 0.000 0.287 42 I C -0.592 175.495 176.117 -0.050 0.000 1.042 42 I CA -0.414 60.713 61.300 -0.289 0.000 1.067 42 I CB 2.298 40.023 38.000 -0.459 0.000 1.233 42 I HN 0.432 nan 8.210 nan 0.000 0.431 43 T N 6.849 121.394 114.554 -0.016 0.000 2.788 43 T HA 0.528 4.878 4.350 0.000 0.000 0.296 43 T C 0.020 174.775 174.700 0.092 0.000 1.009 43 T CA -0.445 61.697 62.100 0.069 0.000 0.949 43 T CB 0.669 69.602 68.868 0.108 0.000 0.946 43 T HN 0.260 nan 8.240 nan 0.000 0.453 44 L N 2.292 123.573 121.223 0.096 0.000 2.439 44 L HA 0.318 4.658 4.340 0.000 0.000 0.261 44 L C 0.854 177.789 176.870 0.107 0.000 1.153 44 L CA -0.426 54.469 54.840 0.092 0.000 0.808 44 L CB 0.207 42.311 42.059 0.075 0.000 1.126 44 L HN 0.706 nan 8.230 nan 0.000 0.460 45 D N -0.030 120.426 120.400 0.093 0.000 2.735 45 D HA -0.298 4.342 4.640 0.000 0.000 0.235 45 D C 0.282 176.636 176.300 0.090 0.000 1.175 45 D CA 0.782 54.828 54.000 0.076 0.000 0.683 45 D CB -0.579 40.246 40.800 0.042 0.000 1.008 45 D HN 0.515 nan 8.370 nan 0.000 0.416 46 Y N 0.604 120.910 120.300 0.011 0.000 2.201 46 Y HA 0.322 4.872 4.550 0.000 0.000 0.292 46 Y C 1.416 177.318 175.900 0.003 0.000 1.119 46 Y CA 1.077 59.182 58.100 0.008 0.000 1.127 46 Y CB 0.007 38.472 38.460 0.008 0.000 1.019 46 Y HN 0.270 nan 8.280 nan 0.000 0.514 47 A N 1.869 124.759 122.820 0.118 0.000 2.350 47 A HA 0.191 4.511 4.320 0.000 0.000 0.293 47 A C 0.988 178.561 177.584 -0.018 0.000 1.231 47 A CA -0.525 51.521 52.037 0.015 0.000 0.883 47 A CB 0.158 19.192 19.000 0.057 0.000 1.133 47 A HN 0.375 nan 8.150 nan 0.000 0.533 48 K N 2.316 122.678 120.400 -0.063 0.000 2.148 48 K HA -0.086 4.234 4.320 0.000 0.000 0.204 48 K C 1.131 177.725 176.600 -0.010 0.000 1.050 48 K CA 1.439 57.702 56.287 -0.039 0.000 0.942 48 K CB -0.041 32.424 32.500 -0.058 0.000 0.724 48 K HN 0.695 nan 8.250 nan 0.000 0.446 49 K N 0.613 121.004 120.400 -0.015 0.000 2.487 49 K HA 0.112 4.432 4.320 0.000 0.000 0.192 49 K C 0.422 177.029 176.600 0.012 0.000 1.027 49 K CA -0.165 56.119 56.287 -0.005 0.000 1.054 49 K CB 0.318 32.806 32.500 -0.019 0.000 0.824 49 K HN 0.082 nan 8.250 nan 0.000 0.510 50 A N 0.546 123.377 122.820 0.019 0.000 2.287 50 A HA 0.120 4.440 4.320 0.000 0.000 0.273 50 A C 0.143 177.763 177.584 0.061 0.000 1.091 50 A CA -0.433 51.625 52.037 0.034 0.000 0.817 50 A CB 0.449 19.467 19.000 0.030 0.000 1.069 50 A HN 0.075 nan 8.150 nan 0.000 0.492 51 D N -0.143 120.299 120.400 0.070 0.000 2.137 51 D HA 0.246 4.886 4.640 0.000 0.000 0.202 51 D C 0.896 177.198 176.300 0.003 0.000 0.970 51 D CA 2.066 56.105 54.000 0.064 0.000 0.837 51 D CB 0.043 40.871 40.800 0.046 0.000 0.981 51 D HN 0.714 nan 8.370 nan 0.000 0.475 52 G N -1.179 107.626 108.800 0.008 0.000 2.667 52 G HA2 0.572 4.532 3.960 0.000 0.000 0.298 52 G HA3 0.572 4.532 3.960 0.000 0.000 0.298 52 G C -1.135 173.787 174.900 0.037 0.000 1.377 52 G CA -0.517 44.589 45.100 0.011 0.000 0.964 52 G HN 0.086 nan 8.290 nan 0.000 0.493 53 S N -0.951 114.781 115.700 0.053 0.000 2.607 53 S HA 0.919 5.389 4.470 0.000 0.000 0.273 53 S C -0.687 173.963 174.600 0.083 0.000 1.148 53 S CA -0.503 57.740 58.200 0.072 0.000 0.833 53 S CB 2.045 65.299 63.200 0.091 0.000 1.130 53 S HN 2.193 nan 8.310 nan 0.000 0.470 54 A N 0.816 123.681 122.820 0.076 0.000 2.465 54 A HA 0.690 5.010 4.320 0.000 0.000 0.292 54 A C -1.656 175.929 177.584 0.002 0.000 1.041 54 A CA -0.556 51.511 52.037 0.050 0.000 0.718 54 A CB 1.285 20.304 19.000 0.031 0.000 1.266 54 A HN 1.093 nan 8.150 nan 0.000 0.403 55 L N 3.494 124.686 121.223 -0.051 0.000 2.262 55 L HA 0.684 5.024 4.340 0.000 0.000 0.288 55 L C -1.010 175.774 176.870 -0.143 0.000 1.035 55 L CA -0.205 54.526 54.840 -0.181 0.000 0.820 55 L CB 1.301 43.072 42.059 -0.480 0.000 1.204 55 L HN 0.439 nan 8.230 nan 0.000 0.424 56 V N 5.505 125.349 119.914 -0.116 0.000 2.398 56 V HA 0.448 4.568 4.120 0.000 0.000 0.286 56 V C -0.142 175.895 176.094 -0.094 0.000 1.026 56 V CA -0.737 61.497 62.300 -0.111 0.000 0.868 56 V CB 1.582 33.353 31.823 -0.087 0.000 0.982 56 V HN 0.630 nan 8.190 nan 0.000 0.443 57 K N 4.691 125.037 120.400 -0.091 0.000 2.404 57 K HA 0.493 4.813 4.320 0.000 0.000 0.257 57 K C -1.123 175.455 176.600 -0.036 0.000 1.026 57 K CA -0.657 55.596 56.287 -0.056 0.000 0.951 57 K CB 1.539 34.011 32.500 -0.046 0.000 1.203 57 K HN 0.421 nan 8.250 nan 0.000 0.446 58 L N 3.626 124.838 121.223 -0.018 0.000 2.272 58 L HA 0.389 4.729 4.340 0.000 0.000 0.284 58 L C 0.651 177.535 176.870 0.023 0.000 1.045 58 L CA 0.850 55.702 54.840 0.021 0.000 0.842 58 L CB 0.154 42.242 42.059 0.047 0.000 1.224 58 L HN 0.873 nan 8.230 nan 0.000 0.430 59 G N 3.680 112.498 108.800 0.031 0.000 2.591 59 G HA2 -0.435 3.525 3.960 0.000 0.000 0.298 59 G HA3 -0.435 3.525 3.960 0.000 0.000 0.298 59 G C 0.712 175.619 174.900 0.012 0.000 1.195 59 G CA 0.709 45.823 45.100 0.023 0.000 0.989 59 G HN 1.103 nan 8.290 nan 0.000 0.551 60 T N -1.592 112.968 114.554 0.011 0.000 3.081 60 T HA 0.388 4.738 4.350 0.000 0.000 0.250 60 T C 1.105 175.807 174.700 0.004 0.000 1.100 60 T CA 1.439 63.547 62.100 0.013 0.000 1.038 60 T CB -0.118 68.765 68.868 0.026 0.000 0.962 60 T HN 0.818 nan 8.240 nan 0.000 0.516 61 T N 3.349 117.892 114.554 -0.017 0.000 2.901 61 T HA 0.465 4.815 4.350 0.000 0.000 0.301 61 T C -0.258 174.421 174.700 -0.035 0.000 1.012 61 T CA 0.045 62.117 62.100 -0.047 0.000 1.135 61 T CB 0.493 69.305 68.868 -0.093 0.000 0.936 61 T HN 0.298 nan 8.240 nan 0.000 0.539 62 M N 3.257 122.841 119.600 -0.026 0.000 2.259 62 M HA 0.496 4.976 4.480 0.000 0.000 0.304 62 M C -1.310 174.982 176.300 -0.013 0.000 1.019 62 M CA -0.849 54.434 55.300 -0.028 0.000 0.922 62 M CB 2.264 34.849 32.600 -0.025 0.000 1.600 62 M HN 0.295 nan 8.290 nan 0.000 0.433 63 V N 4.039 123.940 119.914 -0.023 0.000 2.638 63 V HA 0.528 4.648 4.120 0.000 0.000 0.306 63 V C -1.204 174.888 176.094 -0.004 0.000 1.052 63 V CA -0.799 61.506 62.300 0.010 0.000 0.885 63 V CB 2.346 34.174 31.823 0.009 0.000 0.999 63 V HN 0.698 nan 8.190 nan 0.000 0.424 64 L N 4.550 125.798 121.223 0.042 0.000 2.319 64 L HA 0.915 5.255 4.340 0.000 0.000 0.281 64 L C 0.094 177.010 176.870 0.077 0.000 1.005 64 L CA -0.104 54.752 54.840 0.027 0.000 0.828 64 L CB 1.093 43.162 42.059 0.016 0.000 1.227 64 L HN 0.802 nan 8.230 nan 0.000 0.415 65 A N 3.437 126.292 122.820 0.060 0.000 2.324 65 A HA 0.928 5.248 4.320 0.000 0.000 0.330 65 A C -0.113 177.507 177.584 0.061 0.000 1.165 65 A CA 0.034 52.116 52.037 0.076 0.000 0.813 65 A CB 1.211 20.255 19.000 0.072 0.000 1.197 65 A HN 0.901 nan 8.150 nan 0.000 0.484 66 G N 0.501 109.335 108.800 0.057 0.000 2.682 66 G HA2 0.601 4.561 3.960 0.000 0.000 0.300 66 G HA3 0.601 4.561 3.960 0.000 0.000 0.300 66 G C -0.445 174.495 174.900 0.067 0.000 1.391 66 G CA 0.044 45.172 45.100 0.047 0.000 0.990 66 G HN 1.116 nan 8.290 nan 0.000 0.501 67 T N -1.239 113.354 114.554 0.065 0.000 2.929 67 T HA 0.788 5.138 4.350 0.000 0.000 0.284 67 T C -0.505 174.254 174.700 0.099 0.000 1.014 67 T CA -0.837 61.315 62.100 0.086 0.000 1.051 67 T CB 2.322 71.216 68.868 0.044 0.000 1.028 67 T HN 0.416 nan 8.240 nan 0.000 0.485 68 K N 1.311 121.812 120.400 0.167 0.000 2.581 68 K HA 0.586 4.906 4.320 0.000 0.000 0.249 68 K C -1.773 175.008 176.600 0.301 0.000 0.966 68 K CA -0.623 55.775 56.287 0.184 0.000 0.811 68 K CB 1.163 33.737 32.500 0.123 0.000 1.223 68 K HN 0.455 nan 8.250 nan 0.000 0.438 69 L N 2.514 123.879 121.223 0.237 0.000 2.325 69 L HA 0.566 4.906 4.340 0.000 0.000 0.279 69 L C -0.205 176.957 176.870 0.486 0.000 1.054 69 L CA 0.036 55.051 54.840 0.292 0.000 0.804 69 L CB 1.359 43.398 42.059 -0.034 0.000 1.200 69 L HN 0.653 nan 8.230 nan 0.000 0.436 70 E N 2.209 122.774 120.200 0.608 0.000 2.383 70 E HA 0.498 4.848 4.350 0.000 0.000 0.275 70 E C -1.330 175.494 176.600 0.374 0.000 0.918 70 E CA -0.715 55.981 56.400 0.494 0.000 0.764 70 E CB 2.634 32.619 29.700 0.476 0.000 1.252 70 E HN 0.347 nan 8.360 nan 0.000 0.449 71 I N 2.233 122.869 120.570 0.110 0.000 2.315 71 I HA 0.290 4.460 4.170 0.000 0.000 0.291 71 I C -0.423 175.674 176.117 -0.033 0.000 1.006 71 I CA -0.151 61.068 61.300 -0.135 0.000 1.265 71 I CB 0.777 38.573 38.000 -0.341 0.000 1.387 71 I HN 0.226 nan 8.210 nan 0.000 0.475 72 D N 4.563 124.944 120.400 -0.032 0.000 2.547 72 D HA 0.331 4.971 4.640 0.000 0.000 0.231 72 D C -0.127 176.157 176.300 -0.027 0.000 1.099 72 D CA -0.568 53.431 54.000 -0.002 0.000 0.901 72 D CB 1.843 42.667 40.800 0.040 0.000 1.478 72 D HN 0.402 nan 8.370 nan 0.000 0.471 73 K N 1.605 121.992 120.400 -0.023 0.000 2.412 73 K HA 0.332 4.652 4.320 0.000 0.000 0.281 73 K C -2.270 174.334 176.600 0.006 0.000 1.027 73 K CA -0.971 55.305 56.287 -0.019 0.000 0.989 73 K CB -0.747 31.739 32.500 -0.023 0.000 0.935 73 K HN 0.258 nan 8.250 nan 0.000 0.475 74 P HA 0.091 nan 4.420 nan 0.000 0.272 74 P C -0.619 176.768 177.300 0.145 0.000 1.230 74 P CA -0.364 62.801 63.100 0.107 0.000 0.788 74 P CB 0.160 31.905 31.700 0.075 0.000 0.949 75 Y N -0.695 119.590 120.300 -0.025 0.000 2.903 75 Y HA -0.056 4.494 4.550 0.000 0.000 0.338 75 Y C 2.462 178.353 175.900 -0.016 0.000 1.265 75 Y CA 0.536 58.623 58.100 -0.020 0.000 1.532 75 Y CB -0.151 38.295 38.460 -0.023 0.000 1.293 75 Y HN 0.524 nan 8.280 nan 0.000 0.609 76 E N 2.169 122.438 120.200 0.114 0.000 2.204 76 E HA -0.202 4.148 4.350 0.000 0.000 0.195 76 E C 1.652 178.298 176.600 0.077 0.000 0.990 76 E CA 1.647 58.088 56.400 0.067 0.000 0.821 76 E CB -1.264 28.456 29.700 0.033 0.000 0.750 76 E HN 0.900 nan 8.360 nan 0.000 0.477 77 D N 0.433 120.904 120.400 0.118 0.000 2.097 77 D HA -0.057 4.584 4.640 0.000 0.000 0.197 77 D C 1.876 178.202 176.300 0.043 0.000 0.984 77 D CA 1.822 55.870 54.000 0.079 0.000 0.826 77 D CB -0.526 40.330 40.800 0.094 0.000 0.973 77 D HN 0.696 nan 8.370 nan 0.000 0.460 78 T N -2.106 112.477 114.554 0.049 0.000 3.332 78 T HA 0.521 4.871 4.350 0.000 0.000 0.385 78 T C -2.523 172.189 174.700 0.019 0.000 1.695 78 T CA -1.210 60.886 62.100 -0.008 0.000 1.397 78 T CB 1.518 70.325 68.868 -0.102 0.000 1.100 78 T HN 0.011 nan 8.240 nan 0.000 0.669 79 P HA 0.147 nan 4.420 nan 0.000 0.241 79 P C 0.554 177.861 177.300 0.011 0.000 1.191 79 P CA 0.295 63.409 63.100 0.024 0.000 0.771 79 P CB 0.156 31.866 31.700 0.017 0.000 0.929 80 N N -0.065 118.636 118.700 0.001 0.000 2.401 80 N HA 0.165 4.905 4.740 0.000 0.000 0.264 80 N C -0.381 175.125 175.510 -0.007 0.000 1.238 80 N CA 0.105 53.153 53.050 -0.003 0.000 0.889 80 N CB 0.386 38.870 38.487 -0.006 0.000 1.196 80 N HN 0.231 nan 8.380 nan 0.000 0.511 81 Q N -0.879 118.918 119.800 -0.006 0.000 2.345 81 Q HA 0.482 4.822 4.340 0.000 0.000 0.275 81 Q C -0.070 175.933 176.000 0.005 0.000 1.063 81 Q CA -0.938 54.856 55.803 -0.015 0.000 0.819 81 Q CB 2.358 31.064 28.738 -0.053 0.000 1.356 81 Q HN 0.199 nan 8.270 nan 0.000 0.418 82 G N 1.610 110.421 108.800 0.018 0.000 2.606 82 G HA2 0.215 4.175 3.960 0.000 0.000 0.252 82 G HA3 0.215 4.175 3.960 0.000 0.000 0.252 82 G C -0.329 174.570 174.900 -0.002 0.000 1.206 82 G CA -0.326 44.801 45.100 0.045 0.000 0.861 82 G HN 0.503 nan 8.290 nan 0.000 0.561 83 N N -0.598 118.105 118.700 0.005 0.000 2.405 83 N HA 0.439 5.179 4.740 0.000 0.000 0.299 83 N C -1.153 174.290 175.510 -0.111 0.000 1.075 83 N CA -0.542 52.479 53.050 -0.049 0.000 0.884 83 N CB 2.455 40.971 38.487 0.049 0.000 1.194 83 N HN 0.345 nan 8.380 nan 0.000 0.491 84 L N 1.755 122.897 121.223 -0.136 0.000 2.341 84 L HA 0.633 4.973 4.340 0.000 0.000 0.278 84 L C -1.236 175.537 176.870 -0.161 0.000 1.005 84 L CA -0.413 54.344 54.840 -0.138 0.000 0.818 84 L CB 1.084 43.088 42.059 -0.091 0.000 1.259 84 L HN 0.507 nan 8.230 nan 0.000 0.418 85 I N 5.855 126.311 120.570 -0.191 0.000 2.466 85 I HA 0.319 4.489 4.170 0.000 0.000 0.279 85 I C -0.930 175.199 176.117 0.019 0.000 1.033 85 I CA -0.550 60.663 61.300 -0.144 0.000 1.123 85 I CB 1.838 39.596 38.000 -0.404 0.000 1.237 85 I HN 0.258 nan 8.210 nan 0.000 0.460 86 V N 5.261 125.198 119.914 0.038 0.000 2.385 86 V HA 0.279 4.399 4.120 0.000 0.000 0.269 86 V C -0.041 176.116 176.094 0.106 0.000 1.043 86 V CA -0.506 61.841 62.300 0.078 0.000 0.906 86 V CB 1.164 33.017 31.823 0.049 0.000 0.995 86 V HN 0.705 nan 8.190 nan 0.000 0.467 87 N N 4.856 123.648 118.700 0.154 0.000 2.569 87 N HA 0.364 5.104 4.740 0.000 0.000 0.254 87 N C -1.113 174.477 175.510 0.133 0.000 1.004 87 N CA -0.315 52.827 53.050 0.153 0.000 0.904 87 N CB 1.699 40.318 38.487 0.221 0.000 1.165 87 N HN 0.348 nan 8.380 nan 0.000 0.513 88 V N 3.057 123.013 119.914 0.071 0.000 2.465 88 V HA 0.329 4.449 4.120 0.000 0.000 0.279 88 V C 0.021 176.085 176.094 -0.050 0.000 1.045 88 V CA -0.352 61.969 62.300 0.034 0.000 0.938 88 V CB 1.125 32.960 31.823 0.020 0.000 0.986 88 V HN 0.622 nan 8.190 nan 0.000 0.467 89 E N 4.613 124.715 120.200 -0.162 0.000 2.199 89 E HA 0.386 4.736 4.350 0.000 0.000 0.265 89 E C -0.684 175.759 176.600 -0.261 0.000 0.882 89 E CA -0.581 55.624 56.400 -0.324 0.000 0.759 89 E CB 2.245 31.507 29.700 -0.730 0.000 1.148 89 E HN 0.532 nan 8.360 nan 0.000 0.412 90 L N 5.205 126.321 121.223 -0.178 0.000 3.035 90 L HA 0.209 4.549 4.340 0.000 0.000 0.232 90 L C 0.168 177.035 176.870 -0.005 0.000 1.341 90 L CA -0.307 54.477 54.840 -0.093 0.000 1.177 90 L CB -0.406 41.505 42.059 -0.247 0.000 1.555 90 L HN 0.368 nan 8.230 nan 0.000 0.473 91 L N -2.111 119.111 121.223 -0.003 0.000 2.581 91 L HA -0.018 4.322 4.340 0.000 0.000 0.299 91 L C -1.453 175.584 176.870 0.278 0.000 1.261 91 L CA -1.035 53.847 54.840 0.071 0.000 0.866 91 L CB -0.451 41.632 42.059 0.041 0.000 1.113 91 L HN 0.041 nan 8.230 nan 0.000 0.514 92 P HA -0.100 nan 4.420 nan 0.000 0.222 92 P C 1.556 178.977 177.300 0.203 0.000 1.147 92 P CA 0.803 64.079 63.100 0.293 0.000 0.790 92 P CB 0.082 31.877 31.700 0.158 0.000 0.780 93 L N -0.599 120.717 121.223 0.155 0.000 2.187 93 L HA -0.171 4.169 4.340 0.000 0.000 0.213 93 L C 2.437 179.353 176.870 0.076 0.000 1.100 93 L CA 1.911 56.809 54.840 0.097 0.000 0.765 93 L CB -1.695 40.427 42.059 0.106 0.000 0.904 93 L HN -0.036 nan 8.230 nan 0.000 0.437 94 A N -2.229 120.672 122.820 0.134 0.000 1.929 94 A HA -0.074 4.246 4.320 0.000 0.000 0.216 94 A C 0.660 178.206 177.584 -0.063 0.000 1.176 94 A CA 0.994 53.097 52.037 0.111 0.000 0.628 94 A CB -0.202 19.010 19.000 0.353 0.000 0.816 94 A HN 0.334 nan 8.150 nan 0.000 0.444 95 Y N -1.369 118.562 120.300 -0.616 0.000 2.519 95 Y HA 0.344 4.894 4.550 0.000 0.000 0.336 95 Y C 0.691 176.281 175.900 -0.516 0.000 1.089 95 Y CA -1.134 56.520 58.100 -0.744 0.000 1.025 95 Y CB 0.857 38.474 38.460 -1.405 0.000 1.318 95 Y HN 0.291 nan 8.280 nan 0.000 0.452 96 E N 1.217 120.889 120.200 -0.881 0.000 2.082 96 E HA -0.246 4.104 4.350 0.000 0.000 0.215 96 E C 0.210 176.589 176.600 -0.369 0.000 1.048 96 E CA 2.163 58.214 56.400 -0.582 0.000 0.869 96 E CB -0.119 29.207 29.700 -0.624 0.000 0.773 96 E HN 0.489 nan 8.360 nan 0.000 0.466 97 T N 0.779 115.080 114.554 -0.422 0.000 3.005 97 T HA 0.330 4.680 4.350 0.000 0.000 0.323 97 T C -1.137 173.774 174.700 0.352 0.000 1.131 97 T CA -0.386 61.699 62.100 -0.025 0.000 0.977 97 T CB -0.411 68.457 68.868 0.000 0.000 1.055 97 T HN -0.079 nan 8.240 nan 0.000 0.562 98 F N 1.334 121.298 119.950 0.024 0.000 2.613 98 F HA 0.562 5.089 4.527 0.000 0.000 0.310 98 F C 0.265 176.077 175.800 0.020 0.000 1.085 98 F CA -1.488 56.541 58.000 0.048 0.000 0.945 98 F CB 1.389 40.433 39.000 0.074 0.000 1.298 98 F HN 0.553 nan 8.300 nan 0.000 0.455 99 E N 2.132 122.346 120.200 0.023 0.000 2.324 99 E HA 0.442 4.792 4.350 0.000 0.000 0.271 99 E C -2.649 173.958 176.600 0.011 0.000 1.028 99 E CA -1.497 54.895 56.400 -0.012 0.000 0.890 99 E CB -0.318 29.333 29.700 -0.082 0.000 1.004 99 E HN 0.271 nan 8.360 nan 0.000 0.431 100 P HA 0.525 nan 4.420 nan 0.000 0.213 100 P C -0.236 177.071 177.300 0.010 0.000 1.861 100 P CA 0.011 63.126 63.100 0.025 0.000 1.076 100 P CB 0.528 32.248 31.700 0.032 0.000 1.867 101 G N 1.682 110.481 108.800 -0.002 0.000 2.361 101 G HA2 0.336 4.296 3.960 0.000 0.000 0.299 101 G HA3 0.336 4.296 3.960 0.000 0.000 0.299 101 G C -3.314 171.576 174.900 -0.017 0.000 1.544 101 G CA -0.867 44.231 45.100 -0.004 0.000 0.860 101 G HN -0.028 nan 8.290 nan 0.000 0.610 102 P HA 0.160 nan 4.420 nan 0.000 0.265 102 P C -2.067 175.215 177.300 -0.030 0.000 1.167 102 P CA -0.222 62.870 63.100 -0.013 0.000 0.760 102 P CB -0.217 31.485 31.700 0.004 0.000 0.783 103 P HA -0.115 nan 4.420 nan 0.000 0.263 103 P C -0.323 176.942 177.300 -0.058 0.000 1.145 103 P CA 0.739 63.800 63.100 -0.064 0.000 0.755 103 P CB 0.233 31.905 31.700 -0.047 0.000 0.746 104 D N 0.813 121.162 120.400 -0.085 0.000 2.326 104 D HA 0.128 4.768 4.640 0.000 0.000 0.251 104 D C 1.046 177.305 176.300 -0.069 0.000 1.023 104 D CA -0.869 53.085 54.000 -0.076 0.000 0.966 104 D CB 0.693 41.434 40.800 -0.099 0.000 1.156 104 D HN 0.483 nan 8.370 nan 0.000 0.494 105 E N 0.690 120.859 120.200 -0.051 0.000 2.722 105 E HA -0.420 3.930 4.350 0.000 0.000 0.245 105 E C 1.176 177.752 176.600 -0.040 0.000 1.004 105 E CA 2.905 59.281 56.400 -0.040 0.000 1.405 105 E CB -0.327 29.350 29.700 -0.037 0.000 1.325 105 E HN 0.756 nan 8.360 nan 0.000 0.479 106 N N -0.574 118.094 118.700 -0.053 0.000 2.412 106 N HA 0.084 4.824 4.740 0.000 0.000 0.184 106 N C 1.684 177.170 175.510 -0.041 0.000 1.101 106 N CA 0.564 53.591 53.050 -0.040 0.000 0.881 106 N CB 0.213 38.681 38.487 -0.031 0.000 0.969 106 N HN 0.201 nan 8.380 nan 0.000 0.459 107 A N 2.058 124.840 122.820 -0.065 0.000 1.898 107 A HA 0.019 4.339 4.320 0.000 0.000 0.216 107 A C 2.216 179.782 177.584 -0.030 0.000 1.181 107 A CA 0.576 52.578 52.037 -0.059 0.000 0.620 107 A CB -0.492 18.453 19.000 -0.091 0.000 0.819 107 A HN 0.175 nan 8.150 nan 0.000 0.442 108 I N -0.640 119.914 120.570 -0.027 0.000 2.179 108 I HA -0.246 3.924 4.170 0.000 0.000 0.242 108 I C 2.620 178.732 176.117 -0.008 0.000 1.088 108 I CA 1.680 62.974 61.300 -0.010 0.000 1.357 108 I CB -0.278 37.717 38.000 -0.009 0.000 1.051 108 I HN 0.486 nan 8.210 nan 0.000 0.409 109 E N 1.147 121.338 120.200 -0.014 0.000 2.085 109 E HA -0.242 4.108 4.350 0.000 0.000 0.194 109 E C 2.376 178.970 176.600 -0.010 0.000 0.994 109 E CA 1.359 57.751 56.400 -0.013 0.000 0.801 109 E CB -0.046 29.644 29.700 -0.016 0.000 0.743 109 E HN 0.439 nan 8.360 nan 0.000 0.453 110 L N 0.365 121.583 121.223 -0.008 0.000 2.012 110 L HA -0.220 4.120 4.340 0.000 0.000 0.210 110 L C 2.698 179.571 176.870 0.004 0.000 1.073 110 L CA 1.371 56.209 54.840 -0.003 0.000 0.748 110 L CB -0.490 41.569 42.059 -0.001 0.000 0.891 110 L HN 0.174 nan 8.230 nan 0.000 0.431 111 A N 0.114 122.939 122.820 0.009 0.000 1.865 111 A HA -0.237 4.083 4.320 0.000 0.000 0.217 111 A C 2.367 179.959 177.584 0.014 0.000 1.191 111 A CA 1.828 53.878 52.037 0.021 0.000 0.623 111 A CB -0.555 18.462 19.000 0.029 0.000 0.826 111 A HN 0.351 nan 8.150 nan 0.000 0.444 112 R N -0.824 119.679 120.500 0.005 0.000 2.081 112 R HA -0.068 4.272 4.340 0.000 0.000 0.235 112 R C 2.022 178.317 176.300 -0.008 0.000 1.131 112 R CA 1.382 57.481 56.100 -0.002 0.000 0.960 112 R CB -0.617 29.680 30.300 -0.005 0.000 0.856 112 R HN 0.392 nan 8.270 nan 0.000 0.436 113 V N 0.561 120.469 119.914 -0.011 0.000 2.358 113 V HA -0.199 3.921 4.120 0.000 0.000 0.246 113 V C 2.328 178.417 176.094 -0.009 0.000 1.047 113 V CA 1.502 63.792 62.300 -0.018 0.000 1.035 113 V CB -0.220 31.588 31.823 -0.025 0.000 0.658 113 V HN 0.122 nan 8.190 nan 0.000 0.452 114 V N 0.285 120.201 119.914 0.003 0.000 2.307 114 V HA -0.283 3.837 4.120 0.000 0.000 0.245 114 V C 2.418 178.520 176.094 0.013 0.000 1.045 114 V CA 2.339 64.647 62.300 0.014 0.000 1.024 114 V CB -0.665 31.173 31.823 0.024 0.000 0.651 114 V HN 0.702 nan 8.190 nan 0.000 0.449 115 D N 0.178 120.583 120.400 0.008 0.000 2.127 115 D HA -0.262 4.378 4.640 0.000 0.000 0.190 115 D C 2.319 178.615 176.300 -0.007 0.000 1.000 115 D CA 1.821 55.821 54.000 -0.001 0.000 0.839 115 D CB -0.040 40.757 40.800 -0.005 0.000 0.955 115 D HN 0.358 nan 8.370 nan 0.000 0.446 116 R N -0.111 120.383 120.500 -0.010 0.000 2.152 116 R HA -0.068 4.272 4.340 0.000 0.000 0.232 116 R C 2.437 178.734 176.300 -0.005 0.000 1.117 116 R CA 1.335 57.426 56.100 -0.014 0.000 0.981 116 R CB -0.049 30.239 30.300 -0.020 0.000 0.870 116 R HN 0.249 nan 8.270 nan 0.000 0.451 117 S N -0.262 115.439 115.700 0.002 0.000 2.558 117 S HA 0.087 4.557 4.470 0.000 0.000 0.217 117 S C 1.783 176.407 174.600 0.041 0.000 0.975 117 S CA 0.174 58.384 58.200 0.016 0.000 0.912 117 S CB 0.072 63.278 63.200 0.011 0.000 0.776 117 S HN 0.174 nan 8.310 nan 0.000 0.526 118 L N 0.538 121.779 121.223 0.030 0.000 2.221 118 L HA 0.268 4.608 4.340 0.000 0.000 0.202 118 L C 2.957 179.834 176.870 0.012 0.000 1.074 118 L CA 0.635 55.494 54.840 0.032 0.000 0.795 118 L CB -0.289 41.781 42.059 0.018 0.000 0.960 118 L HN 0.247 nan 8.230 nan 0.000 0.458 119 R N 0.388 120.885 120.500 -0.005 0.000 2.062 119 R HA -0.127 4.213 4.340 0.000 0.000 0.226 119 R C 1.640 177.933 176.300 -0.011 0.000 1.125 119 R CA 1.654 57.740 56.100 -0.023 0.000 0.966 119 R CB 0.024 30.302 30.300 -0.038 0.000 0.861 119 R HN 0.245 nan 8.270 nan 0.000 0.433 120 D N -0.105 120.295 120.400 0.000 0.000 2.269 120 D HA -0.088 4.552 4.640 0.000 0.000 0.208 120 D C 1.744 178.068 176.300 0.038 0.000 0.963 120 D CA 1.376 55.381 54.000 0.009 0.000 0.864 120 D CB 0.099 40.900 40.800 0.002 0.000 0.936 120 D HN 0.318 nan 8.370 nan 0.000 0.505 121 S N 0.138 115.878 115.700 0.067 0.000 2.527 121 S HA -0.021 4.449 4.470 0.000 0.000 0.222 121 S C 0.932 175.628 174.600 0.161 0.000 0.985 121 S CA -0.085 58.203 58.200 0.146 0.000 0.921 121 S CB -0.070 63.252 63.200 0.203 0.000 0.772 121 S HN 0.092 nan 8.310 nan 0.000 0.529 122 K N 0.293 120.722 120.400 0.049 0.000 3.016 122 K HA -0.235 4.085 4.320 0.000 0.000 0.262 122 K C 1.158 177.657 176.600 -0.168 0.000 1.043 122 K CA 0.483 56.748 56.287 -0.037 0.000 0.761 122 K CB -2.150 30.335 32.500 -0.026 0.000 1.230 122 K HN 0.598 nan 8.250 nan 0.000 0.485 123 A N 0.430 123.193 122.820 -0.096 0.000 1.933 123 A HA -0.080 4.240 4.320 0.000 0.000 0.218 123 A C 1.010 178.460 177.584 -0.224 0.000 1.175 123 A CA 1.138 53.051 52.037 -0.208 0.000 0.628 123 A CB 0.051 19.111 19.000 0.100 0.000 0.814 123 A HN 0.330 nan 8.150 nan 0.000 0.444 124 L N 0.183 121.324 121.223 -0.137 0.000 2.287 124 L HA 0.488 4.828 4.340 0.000 0.000 0.287 124 L C -1.155 175.639 176.870 -0.126 0.000 1.022 124 L CA -0.683 54.071 54.840 -0.144 0.000 0.814 124 L CB 1.425 43.419 42.059 -0.108 0.000 1.217 124 L HN 0.078 nan 8.230 nan 0.000 0.420 125 D N 4.402 124.721 120.400 -0.134 0.000 2.393 125 D HA 0.168 4.808 4.640 0.000 0.000 0.232 125 D C 0.996 177.254 176.300 -0.070 0.000 1.192 125 D CA 0.119 54.059 54.000 -0.100 0.000 0.882 125 D CB 0.785 41.524 40.800 -0.101 0.000 1.038 125 D HN 0.650 nan 8.370 nan 0.000 0.499 126 L N 2.452 123.640 121.223 -0.059 0.000 2.291 126 L HA -0.082 4.258 4.340 0.000 0.000 0.214 126 L C 2.380 179.236 176.870 -0.023 0.000 1.120 126 L CA 1.025 55.839 54.840 -0.042 0.000 0.799 126 L CB -0.373 41.652 42.059 -0.057 0.000 0.925 126 L HN 0.444 nan 8.230 nan 0.000 0.446 127 T N -3.507 111.030 114.554 -0.028 0.000 2.995 127 T HA -0.152 4.198 4.350 0.000 0.000 0.269 127 T C 1.512 176.210 174.700 -0.002 0.000 1.091 127 T CA 0.656 62.747 62.100 -0.015 0.000 1.128 127 T CB -0.141 68.716 68.868 -0.020 0.000 0.891 127 T HN 0.144 nan 8.240 nan 0.000 0.492 128 K N 0.539 120.935 120.400 -0.007 0.000 2.708 128 K HA 0.424 4.744 4.320 0.000 0.000 0.219 128 K C 0.342 176.966 176.600 0.040 0.000 1.068 128 K CA -0.114 56.176 56.287 0.005 0.000 1.212 128 K CB -0.085 32.402 32.500 -0.021 0.000 0.978 128 K HN 0.361 nan 8.250 nan 0.000 0.475 129 L N 0.375 121.641 121.223 0.072 0.000 3.069 129 L HA 0.196 4.536 4.340 0.000 0.000 0.271 129 L C -0.521 176.459 176.870 0.184 0.000 1.201 129 L CA -0.321 54.627 54.840 0.179 0.000 1.015 129 L CB 1.295 43.450 42.059 0.160 0.000 1.371 129 L HN -0.129 nan 8.230 nan 0.000 0.574 130 V N 0.835 120.802 119.914 0.089 0.000 2.461 130 V HA 0.194 4.314 4.120 0.000 0.000 0.275 130 V C 1.085 177.187 176.094 0.013 0.000 1.047 130 V CA 0.035 62.354 62.300 0.032 0.000 0.955 130 V CB 1.593 33.425 31.823 0.014 0.000 0.988 130 V HN 0.187 nan 8.190 nan 0.000 0.471 131 I N 2.300 122.833 120.570 -0.061 0.000 3.284 131 I HA 0.215 4.385 4.170 0.000 0.000 0.231 131 I C 1.059 177.142 176.117 -0.056 0.000 1.041 131 I CA 0.286 61.535 61.300 -0.085 0.000 1.478 131 I CB 0.132 38.001 38.000 -0.218 0.000 1.340 131 I HN 0.557 nan 8.210 nan 0.000 0.449 132 E N 2.580 122.738 120.200 -0.071 0.000 2.109 132 E HA 0.278 4.628 4.350 0.000 0.000 0.278 132 E C -2.377 174.202 176.600 -0.035 0.000 0.954 132 E CA -2.399 53.974 56.400 -0.045 0.000 0.779 132 E CB 1.187 30.860 29.700 -0.046 0.000 1.093 132 E HN -0.036 nan 8.360 nan 0.000 0.401 133 P HA -0.027 nan 4.420 nan 0.000 0.262 133 P C 0.631 177.923 177.300 -0.013 0.000 1.182 133 P CA 1.078 64.170 63.100 -0.014 0.000 0.761 133 P CB 0.653 32.348 31.700 -0.008 0.000 0.795 134 G N 1.499 110.294 108.800 -0.008 0.000 2.382 134 G HA2 -0.431 3.529 3.960 0.000 0.000 0.259 134 G HA3 -0.431 3.529 3.960 0.000 0.000 0.259 134 G C 1.269 176.162 174.900 -0.011 0.000 1.009 134 G CA 1.124 46.221 45.100 -0.004 0.000 0.625 134 G HN 0.802 nan 8.290 nan 0.000 0.541 135 K N -0.527 119.860 120.400 -0.022 0.000 2.121 135 K HA 0.695 5.015 4.320 0.000 0.000 0.203 135 K C 1.372 177.945 176.600 -0.045 0.000 1.041 135 K CA 2.099 58.367 56.287 -0.030 0.000 0.969 135 K CB -0.123 32.357 32.500 -0.033 0.000 0.799 135 K HN 2.079 nan 8.250 nan 0.000 0.456 136 S N -0.514 115.148 115.700 -0.063 0.000 2.572 136 S HA 0.603 5.073 4.470 0.000 0.000 0.274 136 S C -0.528 173.995 174.600 -0.129 0.000 1.150 136 S CA -0.127 58.012 58.200 -0.102 0.000 0.944 136 S CB 0.858 63.975 63.200 -0.139 0.000 1.071 136 S HN 1.083 nan 8.310 nan 0.000 0.479 137 V N -0.806 119.033 119.914 -0.124 0.000 3.141 137 V HA 0.805 4.925 4.120 0.000 0.000 0.312 137 V C -1.189 174.827 176.094 -0.129 0.000 1.157 137 V CA -1.558 60.679 62.300 -0.105 0.000 1.041 137 V CB 0.835 32.659 31.823 0.001 0.000 1.071 137 V HN 0.977 nan 8.190 nan 0.000 0.441 138 W N 0.295 121.602 121.300 0.011 0.000 2.287 138 W HA 0.610 5.270 4.660 0.000 0.000 0.313 138 W C 0.324 176.838 176.519 -0.009 0.000 1.267 138 W CA 0.027 57.382 57.345 0.016 0.000 1.201 138 W CB 1.426 30.890 29.460 0.007 0.000 1.196 138 W HN 0.605 nan 8.180 nan 0.000 0.536 139 T N 3.312 118.039 114.554 0.288 0.000 2.749 139 T HA 0.319 4.669 4.350 0.000 0.000 0.287 139 T C -0.493 174.231 174.700 0.040 0.000 0.970 139 T CA -0.589 61.544 62.100 0.055 0.000 0.980 139 T CB 0.773 69.603 68.868 -0.064 0.000 0.924 139 T HN 0.052 nan 8.240 nan 0.000 0.456 140 V N 4.691 124.561 119.914 -0.074 0.000 2.318 140 V HA 0.268 4.388 4.120 0.000 0.000 0.271 140 V C -0.626 175.412 176.094 -0.093 0.000 1.030 140 V CA -0.998 61.285 62.300 -0.027 0.000 0.844 140 V CB 0.119 31.921 31.823 -0.035 0.000 1.015 140 V HN 0.843 nan 8.190 nan 0.000 0.460 141 W N 5.664 127.004 121.300 0.066 0.000 2.358 141 W HA 0.532 5.192 4.660 0.000 0.000 0.307 141 W C -0.199 176.348 176.519 0.048 0.000 1.203 141 W CA -0.470 56.913 57.345 0.063 0.000 1.279 141 W CB 0.925 30.426 29.460 0.067 0.000 1.264 141 W HN 0.356 nan 8.180 nan 0.000 0.474 142 L N 5.545 126.911 121.223 0.238 0.000 2.272 142 L HA 0.433 4.773 4.340 0.000 0.000 0.289 142 L C -0.679 176.316 176.870 0.208 0.000 1.032 142 L CA -0.260 54.684 54.840 0.174 0.000 0.810 142 L CB 0.587 42.708 42.059 0.103 0.000 1.205 142 L HN 0.296 nan 8.230 nan 0.000 0.422 143 D N 5.119 125.633 120.400 0.190 0.000 2.425 143 D HA 0.342 4.982 4.640 0.000 0.000 0.240 143 D C -0.989 175.453 176.300 0.237 0.000 1.080 143 D CA -0.131 54.005 54.000 0.227 0.000 0.836 143 D CB 2.430 43.336 40.800 0.176 0.000 1.125 143 D HN 0.233 nan 8.370 nan 0.000 0.525 144 V N 3.495 123.588 119.914 0.297 0.000 2.384 144 V HA 0.255 4.375 4.120 0.000 0.000 0.287 144 V C -0.939 175.380 176.094 0.375 0.000 1.020 144 V CA -0.649 61.807 62.300 0.260 0.000 0.850 144 V CB 0.952 32.860 31.823 0.142 0.000 0.987 144 V HN 0.383 nan 8.190 nan 0.000 0.436 145 Y N 3.304 123.633 120.300 0.048 0.000 2.328 145 Y HA 0.530 5.080 4.550 0.000 0.000 0.336 145 Y C 0.087 176.019 175.900 0.054 0.000 0.960 145 Y CA -1.031 57.102 58.100 0.055 0.000 1.134 145 Y CB 2.135 40.630 38.460 0.057 0.000 1.166 145 Y HN 0.387 nan 8.280 nan 0.000 0.464 146 V N 6.332 126.317 119.914 0.118 0.000 2.385 146 V HA 0.140 4.260 4.120 0.000 0.000 0.269 146 V C 0.737 176.922 176.094 0.153 0.000 1.043 146 V CA -0.034 62.336 62.300 0.117 0.000 0.906 146 V CB 0.743 32.641 31.823 0.125 0.000 0.995 146 V HN 0.814 nan 8.190 nan 0.000 0.467 147 L N 2.091 123.387 121.223 0.123 0.000 2.470 147 L HA 0.433 4.773 4.340 0.000 0.000 0.219 147 L C 0.245 177.177 176.870 0.104 0.000 1.071 147 L CA 0.540 55.451 54.840 0.118 0.000 0.850 147 L CB 0.317 42.425 42.059 0.082 0.000 1.040 147 L HN 0.537 nan 8.230 nan 0.000 0.475 148 D N -0.968 119.485 120.400 0.089 0.000 2.736 148 D HA 0.191 4.831 4.640 0.000 0.000 0.243 148 D C -1.565 174.790 176.300 0.093 0.000 1.304 148 D CA -0.450 53.599 54.000 0.082 0.000 0.934 148 D CB 1.390 42.216 40.800 0.043 0.000 1.382 148 D HN -0.104 nan 8.370 nan 0.000 0.571 149 Y N 2.073 122.381 120.300 0.013 0.000 2.504 149 Y HA 0.451 5.001 4.550 0.000 0.000 0.351 149 Y C 1.293 177.182 175.900 -0.019 0.000 0.988 149 Y CA 0.040 58.135 58.100 -0.008 0.000 1.239 149 Y CB 1.120 39.511 38.460 -0.114 0.000 1.128 149 Y HN 0.551 nan 8.280 nan 0.000 0.525 150 G N 2.839 111.625 108.800 -0.024 0.000 3.159 150 G HA2 0.428 4.388 3.960 0.000 0.000 0.232 150 G HA3 0.428 4.388 3.960 0.000 0.000 0.232 150 G C 0.380 175.284 174.900 0.007 0.000 1.116 150 G CA 0.183 45.299 45.100 0.025 0.000 0.767 150 G HN 1.134 nan 8.290 nan 0.000 0.547 151 G N 0.264 109.005 108.800 -0.099 0.000 2.663 151 G HA2 0.173 4.133 3.960 0.000 0.000 0.686 151 G HA3 0.173 4.133 3.960 0.000 0.000 0.686 151 G C -0.050 174.760 174.900 -0.149 0.000 1.246 151 G CA 0.076 45.143 45.100 -0.054 0.000 0.795 151 G HN 1.272 nan 8.290 nan 0.000 0.627 152 N N -1.181 117.463 118.700 -0.093 0.000 2.667 152 N HA -0.168 4.572 4.740 0.000 0.000 0.263 152 N C 1.369 176.809 175.510 -0.118 0.000 1.038 152 N CA 1.648 54.655 53.050 -0.073 0.000 0.749 152 N CB -0.844 37.616 38.487 -0.043 0.000 0.892 152 N HN 1.444 nan 8.380 nan 0.000 0.546 153 V N 0.512 120.301 119.914 -0.209 0.000 2.427 153 V HA -0.201 3.919 4.120 0.000 0.000 0.248 153 V C 2.341 178.386 176.094 -0.082 0.000 1.051 153 V CA 1.599 63.769 62.300 -0.217 0.000 1.048 153 V CB -0.506 31.122 31.823 -0.324 0.000 0.666 153 V HN 0.587 nan 8.190 nan 0.000 0.456 154 L N 0.855 122.052 121.223 -0.043 0.000 2.013 154 L HA -0.237 4.103 4.340 0.000 0.000 0.212 154 L C 2.047 178.926 176.870 0.015 0.000 1.073 154 L CA 2.273 57.108 54.840 -0.008 0.000 0.753 154 L CB -0.952 41.106 42.059 -0.002 0.000 0.890 154 L HN 0.324 nan 8.230 nan 0.000 0.432 155 D N -0.256 120.167 120.400 0.038 0.000 2.117 155 D HA -0.111 4.529 4.640 0.000 0.000 0.198 155 D C 2.202 178.532 176.300 0.051 0.000 0.982 155 D CA 1.504 55.552 54.000 0.081 0.000 0.828 155 D CB -0.331 40.576 40.800 0.178 0.000 0.967 155 D HN 0.507 nan 8.370 nan 0.000 0.464 156 A N 0.075 122.911 122.820 0.027 0.000 2.015 156 A HA -0.149 4.171 4.320 0.000 0.000 0.219 156 A C 2.397 179.980 177.584 -0.002 0.000 1.163 156 A CA 1.011 53.048 52.037 0.001 0.000 0.646 156 A CB -0.748 18.238 19.000 -0.023 0.000 0.806 156 A HN 0.334 nan 8.150 nan 0.000 0.448 157 C N -1.540 117.762 119.300 0.004 0.000 2.476 157 C HA -0.041 4.419 4.460 0.000 0.000 0.278 157 C C 2.986 177.992 174.990 0.026 0.000 1.274 157 C CA 1.358 60.386 59.018 0.017 0.000 1.713 157 C CB -1.353 26.398 27.740 0.017 0.000 2.039 157 C HN 0.627 nan 8.230 nan 0.000 0.484 158 T N 2.079 116.650 114.554 0.027 0.000 2.653 158 T HA -0.202 4.148 4.350 0.000 0.000 0.268 158 T C 1.681 176.400 174.700 0.032 0.000 1.035 158 T CA 1.620 63.741 62.100 0.035 0.000 1.154 158 T CB -0.436 68.457 68.868 0.041 0.000 0.862 158 T HN 0.457 nan 8.240 nan 0.000 0.441 159 L N 0.647 121.877 121.223 0.013 0.000 1.994 159 L HA -0.105 4.235 4.340 0.000 0.000 0.208 159 L C 3.134 180.003 176.870 -0.002 0.000 1.071 159 L CA 1.426 56.260 54.840 -0.009 0.000 0.745 159 L CB -0.854 41.179 42.059 -0.042 0.000 0.892 159 L HN 0.253 nan 8.230 nan 0.000 0.431 160 A N -0.477 122.343 122.820 -0.000 0.000 1.940 160 A HA -0.207 4.113 4.320 0.000 0.000 0.219 160 A C 2.508 180.115 177.584 0.038 0.000 1.176 160 A CA 2.225 54.268 52.037 0.010 0.000 0.631 160 A CB -0.593 18.414 19.000 0.012 0.000 0.814 160 A HN 0.413 nan 8.150 nan 0.000 0.446 161 S N -0.551 115.177 115.700 0.048 0.000 2.338 161 S HA -0.119 4.351 4.470 0.000 0.000 0.218 161 S C 1.930 176.578 174.600 0.080 0.000 1.032 161 S CA 1.343 59.581 58.200 0.062 0.000 0.999 161 S CB -0.619 62.616 63.200 0.059 0.000 0.905 161 S HN 0.334 nan 8.310 nan 0.000 0.439 162 V N 2.277 122.246 119.914 0.091 0.000 2.282 162 V HA -0.278 3.842 4.120 0.000 0.000 0.249 162 V C 2.648 178.862 176.094 0.200 0.000 1.057 162 V CA 1.910 64.303 62.300 0.155 0.000 1.032 162 V CB -1.238 30.660 31.823 0.123 0.000 0.645 162 V HN 0.551 nan 8.190 nan 0.000 0.447 163 A N -0.264 122.619 122.820 0.105 0.000 1.902 163 A HA -0.110 4.210 4.320 0.000 0.000 0.217 163 A C 2.439 180.092 177.584 0.114 0.000 1.181 163 A CA 2.116 54.209 52.037 0.093 0.000 0.623 163 A CB -0.843 18.172 19.000 0.026 0.000 0.818 163 A HN 0.596 nan 8.150 nan 0.000 0.443 164 A N -0.221 122.650 122.820 0.085 0.000 1.908 164 A HA -0.082 4.238 4.320 0.000 0.000 0.218 164 A C 2.185 179.803 177.584 0.057 0.000 1.181 164 A CA 1.599 53.678 52.037 0.069 0.000 0.627 164 A CB -0.647 18.390 19.000 0.061 0.000 0.818 164 A HN 0.482 nan 8.150 nan 0.000 0.445 165 L N -2.505 118.755 121.223 0.062 0.000 2.046 165 L HA -0.197 4.143 4.340 0.000 0.000 0.208 165 L C 2.538 179.370 176.870 -0.062 0.000 1.077 165 L CA 1.451 56.284 54.840 -0.012 0.000 0.747 165 L CB -0.634 41.409 42.059 -0.026 0.000 0.896 165 L HN 0.445 nan 8.230 nan 0.000 0.432 166 Y N -0.388 119.898 120.300 -0.023 0.000 2.352 166 Y HA -0.197 4.353 4.550 0.000 0.000 0.292 166 Y C 2.495 178.377 175.900 -0.030 0.000 1.136 166 Y CA 1.353 59.438 58.100 -0.025 0.000 1.227 166 Y CB -0.301 38.156 38.460 -0.006 0.000 0.991 166 Y HN 0.271 nan 8.280 nan 0.000 0.545 167 N N -0.287 118.475 118.700 0.104 0.000 2.463 167 N HA -0.062 4.678 4.740 0.000 0.000 0.181 167 N C -0.235 175.261 175.510 -0.023 0.000 1.078 167 N CA 0.306 53.384 53.050 0.046 0.000 0.902 167 N CB 0.148 38.669 38.487 0.056 0.000 0.970 167 N HN 0.123 nan 8.380 nan 0.000 0.451 168 T N 1.576 116.091 114.554 -0.065 0.000 2.870 168 T HA 0.125 4.475 4.350 0.000 0.000 0.300 168 T C -0.038 174.542 174.700 -0.200 0.000 0.989 168 T CA 0.224 62.249 62.100 -0.124 0.000 1.139 168 T CB 1.163 69.946 68.868 -0.143 0.000 0.920 168 T HN -0.015 nan 8.240 nan 0.000 0.537 169 K N 2.502 122.741 120.400 -0.268 0.000 2.213 169 K HA 0.514 4.834 4.320 0.000 0.000 0.270 169 K C -0.588 175.604 176.600 -0.680 0.000 1.002 169 K CA -0.477 55.553 56.287 -0.428 0.000 0.868 169 K CB 1.240 33.469 32.500 -0.453 0.000 1.093 169 K HN 0.332 nan 8.250 nan 0.000 0.454 170 V N 4.155 123.706 119.914 -0.605 0.000 2.644 170 V HA 0.346 4.466 4.120 0.000 0.000 0.295 170 V C -0.328 175.413 176.094 -0.589 0.000 1.053 170 V CA -0.648 61.268 62.300 -0.639 0.000 0.987 170 V CB 0.464 32.013 31.823 -0.456 0.000 1.006 170 V HN 0.580 nan 8.190 nan 0.000 0.472 171 Y N 0.811 121.052 120.300 -0.098 0.000 2.631 171 Y HA 0.635 5.185 4.550 0.000 0.000 0.328 171 Y C 0.758 176.750 175.900 0.153 0.000 1.118 171 Y CA -0.847 57.285 58.100 0.053 0.000 1.206 171 Y CB 0.902 39.416 38.460 0.090 0.000 1.337 171 Y HN 0.608 nan 8.280 nan 0.000 0.515 172 K N 0.249 120.846 120.400 0.328 0.000 2.382 172 K HA 0.524 4.845 4.320 0.000 0.000 0.275 172 K C -0.794 175.944 176.600 0.230 0.000 1.009 172 K CA -0.391 56.029 56.287 0.221 0.000 0.970 172 K CB -0.213 32.378 32.500 0.151 0.000 0.934 172 K HN 0.537 nan 8.250 nan 0.000 0.479 173 V N 0.730 120.747 119.914 0.172 0.000 2.250 173 V HA 0.516 4.636 4.120 0.000 0.000 0.268 173 V C 0.480 176.606 176.094 0.053 0.000 1.043 173 V CA -0.675 61.695 62.300 0.117 0.000 0.814 173 V CB 0.097 31.977 31.823 0.096 0.000 1.072 173 V HN 0.954 nan 8.190 nan 0.000 0.451 174 E N 2.209 122.435 120.200 0.043 0.000 2.220 174 E HA 0.533 4.883 4.350 0.000 0.000 0.272 174 E C 0.351 176.953 176.600 0.003 0.000 1.099 174 E CA 0.540 56.954 56.400 0.024 0.000 0.907 174 E CB 0.455 30.168 29.700 0.023 0.000 1.022 174 E HN 1.090 nan 8.360 nan 0.000 0.428 181 S N 0.269 115.956 115.700 -0.021 0.000 2.570 181 S HA 0.854 5.324 4.470 0.000 0.000 0.286 181 S C -0.464 174.143 174.600 0.011 0.000 1.099 181 S CA -0.172 58.024 58.200 -0.008 0.000 0.913 181 S CB 1.585 64.784 63.200 -0.002 0.000 1.085 181 S HN 1.624 nan 8.310 nan 0.000 0.480 182 V N 2.583 122.516 119.914 0.032 0.000 2.686 182 V HA 0.519 4.639 4.120 0.000 0.000 0.295 182 V C 0.340 176.464 176.094 0.050 0.000 1.057 182 V CA -1.006 61.348 62.300 0.090 0.000 1.012 182 V CB 1.465 33.380 31.823 0.152 0.000 1.006 182 V HN 0.903 nan 8.190 nan 0.000 0.477 183 N N 2.546 121.287 118.700 0.069 0.000 2.524 183 N HA 0.269 5.009 4.740 0.000 0.000 0.261 183 N C 0.007 175.457 175.510 -0.101 0.000 0.998 183 N CA -0.571 52.480 53.050 0.002 0.000 0.915 183 N CB 1.119 39.629 38.487 0.038 0.000 1.187 183 N HN 0.643 nan 8.380 nan 0.000 0.507 184 K N 2.067 122.294 120.400 -0.289 0.000 2.627 184 K HA 0.058 4.378 4.320 0.000 0.000 0.212 184 K C 0.225 176.522 176.600 -0.504 0.000 1.041 184 K CA 0.034 55.852 56.287 -0.782 0.000 1.205 184 K CB -0.015 32.077 32.500 -0.680 0.000 0.936 184 K HN 0.585 nan 8.250 nan 0.000 0.489 185 N N -1.588 117.028 118.700 -0.141 0.000 2.036 185 N HA -0.041 4.699 4.740 0.000 0.000 0.228 185 N C -0.322 175.251 175.510 0.104 0.000 1.368 185 N CA -0.061 53.002 53.050 0.021 0.000 0.846 185 N CB 0.131 38.614 38.487 -0.007 0.000 1.145 185 N HN 0.037 nan 8.380 nan 0.000 0.502 186 E N 1.089 121.371 120.200 0.137 0.000 2.028 186 E HA 0.510 4.860 4.350 0.000 0.000 0.266 186 E C -0.582 176.157 176.600 0.231 0.000 0.962 186 E CA -0.766 55.721 56.400 0.146 0.000 0.784 186 E CB 0.623 30.384 29.700 0.102 0.000 1.114 186 E HN 0.201 nan 8.360 nan 0.000 0.414 187 V N 3.752 123.774 119.914 0.180 0.000 2.439 187 V HA 0.000 4.121 4.120 0.000 0.000 0.271 187 V C 1.580 177.679 176.094 0.008 0.000 1.040 187 V CA -0.016 62.322 62.300 0.064 0.000 1.002 187 V CB 0.982 32.796 31.823 -0.014 0.000 1.000 187 V HN 0.729 nan 8.190 nan 0.000 0.477 188 V N 4.492 124.394 119.914 -0.020 0.000 2.446 188 V HA 0.313 4.433 4.120 0.000 0.000 0.244 188 V C 1.260 177.326 176.094 -0.046 0.000 1.039 188 V CA 1.976 64.273 62.300 -0.005 0.000 1.045 188 V CB 0.096 31.945 31.823 0.042 0.000 0.681 188 V HN 1.068 nan 8.190 nan 0.000 0.459 189 G N -1.114 107.620 108.800 -0.109 0.000 2.435 189 G HA2 0.314 4.274 3.960 0.000 0.000 0.228 189 G HA3 0.314 4.274 3.960 0.000 0.000 0.228 189 G C -1.455 173.344 174.900 -0.169 0.000 1.198 189 G CA -0.636 44.398 45.100 -0.111 0.000 0.948 189 G HN 0.033 nan 8.290 nan 0.000 0.487 190 K N -0.639 119.668 120.400 -0.155 0.000 2.313 190 K HA 0.644 4.964 4.320 0.000 0.000 0.235 190 K C -0.982 175.488 176.600 -0.218 0.000 1.035 190 K CA -0.947 55.228 56.287 -0.187 0.000 0.868 190 K CB 2.169 34.583 32.500 -0.144 0.000 1.232 190 K HN 0.208 nan 8.250 nan 0.000 0.459 191 L N 3.061 124.132 121.223 -0.253 0.000 2.485 191 L HA 0.082 4.422 4.340 0.000 0.000 0.275 191 L C -1.874 174.852 176.870 -0.240 0.000 1.207 191 L CA -1.321 53.362 54.840 -0.261 0.000 0.855 191 L CB -0.238 41.657 42.059 -0.274 0.000 1.114 191 L HN 0.399 nan 8.230 nan 0.000 0.485 192 P HA 0.101 nan 4.420 nan 0.000 0.249 192 P C -0.881 176.297 177.300 -0.204 0.000 1.737 192 P CA 0.070 63.073 63.100 -0.162 0.000 1.128 192 P CB -0.230 31.404 31.700 -0.109 0.000 1.942 193 L N 2.995 124.056 121.223 -0.269 0.000 2.272 193 L HA 0.310 4.650 4.340 0.000 0.000 0.289 193 L C 1.644 178.371 176.870 -0.239 0.000 1.032 193 L CA -0.585 54.061 54.840 -0.323 0.000 0.810 193 L CB 0.963 42.645 42.059 -0.629 0.000 1.205 193 L HN 0.050 nan 8.230 nan 0.000 0.422 194 N N 2.169 120.670 118.700 -0.331 0.000 2.171 194 N HA -0.045 4.695 4.740 0.000 0.000 0.184 194 N C -0.693 174.651 175.510 -0.278 0.000 1.021 194 N CA 1.159 53.949 53.050 -0.432 0.000 0.854 194 N CB 0.248 38.248 38.487 -0.811 0.000 0.994 194 N HN 0.559 nan 8.380 nan 0.000 0.426 195 Y N -2.855 117.522 120.300 0.130 0.000 2.732 195 Y HA 0.495 5.045 4.550 0.000 0.000 0.342 195 Y C -3.020 173.023 175.900 0.237 0.000 1.203 195 Y CA -2.595 55.614 58.100 0.182 0.000 1.092 195 Y CB 0.000 38.516 38.460 0.093 0.000 1.345 195 Y HN -0.193 nan 8.280 nan 0.000 0.458 196 P HA 0.441 nan 4.420 nan 0.000 0.274 196 P C -0.973 176.474 177.300 0.245 0.000 1.256 196 P CA -0.277 62.981 63.100 0.263 0.000 0.795 196 P CB 2.179 33.869 31.700 -0.018 0.000 1.038 197 V N 0.759 120.779 119.914 0.176 0.000 2.760 197 V HA 0.374 4.494 4.120 0.000 0.000 0.309 197 V C 0.003 176.153 176.094 0.093 0.000 1.077 197 V CA -0.740 61.644 62.300 0.140 0.000 0.910 197 V CB 2.346 34.264 31.823 0.159 0.000 1.008 197 V HN 0.494 nan 8.190 nan 0.000 0.424 198 V N 1.384 121.356 119.914 0.097 0.000 2.680 198 V HA 0.812 4.932 4.120 0.000 0.000 0.309 198 V C -0.281 175.890 176.094 0.129 0.000 1.052 198 V CA -0.367 61.983 62.300 0.084 0.000 0.908 198 V CB 1.949 33.800 31.823 0.046 0.000 1.001 198 V HN 0.774 nan 8.190 nan 0.000 0.431 199 T N 5.250 119.869 114.554 0.108 0.000 2.779 199 T HA 0.744 5.094 4.350 0.000 0.000 0.280 199 T C -0.634 174.180 174.700 0.190 0.000 0.987 199 T CA 0.013 62.191 62.100 0.130 0.000 0.966 199 T CB 1.091 70.002 68.868 0.073 0.000 0.933 199 T HN 0.587 nan 8.240 nan 0.000 0.442 200 I N 2.620 123.353 120.570 0.272 0.000 2.389 200 I HA 0.340 4.510 4.170 0.000 0.000 0.288 200 I C 0.162 176.449 176.117 0.283 0.000 0.999 200 I CA -0.069 61.435 61.300 0.340 0.000 1.129 200 I CB 1.906 40.142 38.000 0.394 0.000 1.288 200 I HN 0.490 nan 8.210 nan 0.000 0.444 201 S N 4.999 120.819 115.700 0.199 0.000 2.442 201 S HA 0.641 5.111 4.470 0.000 0.000 0.297 201 S C -0.419 174.234 174.600 0.087 0.000 1.131 201 S CA -0.606 57.662 58.200 0.112 0.000 1.092 201 S CB 1.300 64.530 63.200 0.050 0.000 0.998 201 S HN 0.277 nan 8.310 nan 0.000 0.478 202 V N 2.902 122.887 119.914 0.118 0.000 2.384 202 V HA 0.708 4.828 4.120 0.000 0.000 0.287 202 V C 0.118 176.249 176.094 0.061 0.000 1.020 202 V CA -0.797 61.558 62.300 0.091 0.000 0.850 202 V CB 1.305 33.226 31.823 0.163 0.000 0.987 202 V HN 0.943 nan 8.190 nan 0.000 0.436 203 A N 4.253 127.091 122.820 0.029 0.000 2.292 203 A HA 0.720 5.040 4.320 0.000 0.000 0.319 203 A C -0.128 177.487 177.584 0.052 0.000 1.206 203 A CA -0.706 51.355 52.037 0.040 0.000 0.835 203 A CB 0.787 19.812 19.000 0.042 0.000 1.164 203 A HN 0.875 nan 8.150 nan 0.000 0.505 204 K N 2.593 123.030 120.400 0.063 0.000 2.273 204 K HA 0.466 4.786 4.320 0.000 0.000 0.287 204 K C -1.312 175.351 176.600 0.105 0.000 1.089 204 K CA -0.002 56.330 56.287 0.073 0.000 0.909 204 K CB 0.516 33.049 32.500 0.054 0.000 1.123 204 K HN 0.308 nan 8.250 nan 0.000 0.473 205 V N 5.173 125.189 119.914 0.170 0.000 2.384 205 V HA 0.220 4.340 4.120 0.000 0.000 0.287 205 V C 0.512 176.761 176.094 0.257 0.000 1.020 205 V CA -0.391 62.051 62.300 0.237 0.000 0.850 205 V CB 0.670 32.736 31.823 0.405 0.000 0.987 205 V HN 1.141 nan 8.190 nan 0.000 0.436 206 D N 3.573 124.069 120.400 0.161 0.000 4.134 206 D HA -0.316 4.324 4.640 0.000 0.000 0.141 206 D C 1.491 177.800 176.300 0.015 0.000 0.779 206 D CA 2.454 56.519 54.000 0.108 0.000 1.126 206 D CB -0.319 40.599 40.800 0.197 0.000 0.523 206 D HN 0.793 nan 8.370 nan 0.000 0.513 207 K N -0.661 119.662 120.400 -0.128 0.000 2.374 207 K HA 0.183 4.503 4.320 0.000 0.000 0.202 207 K C 0.060 176.446 176.600 -0.357 0.000 1.040 207 K CA -0.222 55.893 56.287 -0.287 0.000 1.085 207 K CB 0.265 32.522 32.500 -0.404 0.000 0.873 207 K HN 0.390 nan 8.250 nan 0.000 0.539 208 Y N 1.365 121.704 120.300 0.065 0.000 2.403 208 Y HA 0.442 4.992 4.550 0.000 0.000 0.323 208 Y C 0.108 175.991 175.900 -0.029 0.000 1.226 208 Y CA -1.162 56.944 58.100 0.011 0.000 1.235 208 Y CB 1.149 39.613 38.460 0.006 0.000 1.248 208 Y HN -0.169 nan 8.280 nan 0.000 0.489 209 L N 2.185 123.458 121.223 0.082 0.000 2.329 209 L HA 0.720 5.060 4.340 0.000 0.000 0.279 209 L C -1.137 175.683 176.870 -0.082 0.000 1.014 209 L CA -1.027 53.820 54.840 0.012 0.000 0.814 209 L CB 1.779 43.849 42.059 0.018 0.000 1.257 209 L HN 0.326 nan 8.230 nan 0.000 0.424 210 V N 3.288 123.143 119.914 -0.099 0.000 2.623 210 V HA 0.333 4.453 4.120 0.000 0.000 0.304 210 V C -0.180 175.841 176.094 -0.123 0.000 1.054 210 V CA -0.650 61.538 62.300 -0.187 0.000 0.882 210 V CB 2.509 34.166 31.823 -0.276 0.000 1.002 210 V HN 0.401 nan 8.190 nan 0.000 0.424 211 V N 3.959 123.783 119.914 -0.150 0.000 2.498 211 V HA 0.327 4.447 4.120 0.000 0.000 0.279 211 V C 0.374 176.270 176.094 -0.330 0.000 1.048 211 V CA 0.019 62.211 62.300 -0.180 0.000 0.967 211 V CB 1.085 32.817 31.823 -0.153 0.000 0.988 211 V HN 1.138 nan 8.190 nan 0.000 0.473 212 D N 4.238 124.410 120.400 -0.380 0.000 3.357 212 D HA -0.118 4.522 4.640 0.000 0.000 0.238 212 D C -2.326 173.844 176.300 -0.215 0.000 1.126 212 D CA -0.080 53.662 54.000 -0.429 0.000 0.984 212 D CB 0.012 40.237 40.800 -0.957 0.000 0.925 212 D HN 0.415 nan 8.370 nan 0.000 0.414 213 P HA 0.151 nan 4.420 nan 0.000 0.276 213 P C 0.012 177.302 177.300 -0.016 0.000 1.230 213 P CA -0.173 62.907 63.100 -0.032 0.000 0.776 213 P CB 0.824 32.529 31.700 0.009 0.000 0.888 214 D N 2.648 123.055 120.400 0.012 0.000 2.440 214 D HA 0.004 4.644 4.640 0.000 0.000 0.269 214 D C 1.275 177.603 176.300 0.047 0.000 1.249 214 D CA -0.507 53.505 54.000 0.021 0.000 1.055 214 D CB -0.226 40.589 40.800 0.025 0.000 1.104 214 D HN 0.068 nan 8.370 nan 0.000 0.561 215 L N -0.011 121.247 121.223 0.058 0.000 2.012 215 L HA -0.131 4.209 4.340 0.000 0.000 0.210 215 L C 1.618 178.518 176.870 0.050 0.000 1.073 215 L CA 1.947 56.831 54.840 0.073 0.000 0.748 215 L CB -0.991 41.119 42.059 0.085 0.000 0.891 215 L HN 0.390 nan 8.230 nan 0.000 0.431 216 D N -0.542 119.885 120.400 0.045 0.000 2.097 216 D HA -0.208 4.432 4.640 0.000 0.000 0.195 216 D C 2.033 178.356 176.300 0.039 0.000 0.989 216 D CA 1.544 55.564 54.000 0.033 0.000 0.827 216 D CB 0.065 40.877 40.800 0.020 0.000 0.966 216 D HN 0.499 nan 8.370 nan 0.000 0.456 217 E N 0.688 120.927 120.200 0.064 0.000 2.118 217 E HA -0.164 4.186 4.350 0.000 0.000 0.195 217 E C 2.069 178.721 176.600 0.088 0.000 0.992 217 E CA 0.757 57.220 56.400 0.106 0.000 0.804 217 E CB 0.041 29.833 29.700 0.154 0.000 0.741 217 E HN 0.367 nan 8.360 nan 0.000 0.458 218 E N 0.213 120.453 120.200 0.067 0.000 2.072 218 E HA -0.147 4.203 4.350 0.000 0.000 0.191 218 E C 2.208 178.835 176.600 0.045 0.000 0.985 218 E CA 1.364 57.800 56.400 0.060 0.000 0.801 218 E CB -0.028 29.716 29.700 0.074 0.000 0.750 218 E HN 0.223 nan 8.360 nan 0.000 0.452 219 S N 0.886 116.605 115.700 0.032 0.000 2.474 219 S HA -0.098 4.372 4.470 0.000 0.000 0.235 219 S C 1.974 176.588 174.600 0.023 0.000 0.997 219 S CA 0.869 59.080 58.200 0.018 0.000 0.949 219 S CB -0.514 62.692 63.200 0.010 0.000 0.766 219 S HN 0.431 nan 8.310 nan 0.000 0.517 220 I N -1.223 119.367 120.570 0.033 0.000 4.139 220 I HA 0.388 4.558 4.170 0.000 0.000 0.335 220 I C 0.780 176.930 176.117 0.055 0.000 1.327 220 I CA -0.815 60.505 61.300 0.033 0.000 1.112 220 I CB -0.025 37.984 38.000 0.014 0.000 1.058 220 I HN 0.233 nan 8.210 nan 0.000 0.396 221 M N 0.871 120.513 119.600 0.069 0.000 2.245 221 M HA 0.221 4.701 4.480 0.000 0.000 0.330 221 M C -0.010 176.324 176.300 0.057 0.000 1.098 221 M CA 0.435 55.784 55.300 0.081 0.000 1.172 221 M CB 0.709 33.356 32.600 0.079 0.000 1.467 221 M HN -0.074 nan 8.290 nan 0.000 0.454 222 D N 2.094 122.528 120.400 0.058 0.000 2.091 222 D HA 0.244 4.884 4.640 0.000 0.000 0.199 222 D C 0.395 176.714 176.300 0.032 0.000 0.980 222 D CA 1.670 55.694 54.000 0.040 0.000 0.831 222 D CB 0.065 40.888 40.800 0.038 0.000 0.987 222 D HN 0.751 nan 8.370 nan 0.000 0.460 223 A N -0.715 122.126 122.820 0.034 0.000 2.601 223 A HA 0.556 4.876 4.320 0.000 0.000 0.291 223 A C -1.331 176.269 177.584 0.026 0.000 1.075 223 A CA -0.876 51.175 52.037 0.023 0.000 0.671 223 A CB 1.485 20.493 19.000 0.014 0.000 1.277 223 A HN 0.051 nan 8.150 nan 0.000 0.417 224 K N 0.411 120.819 120.400 0.013 0.000 2.395 224 K HA 0.889 5.209 4.320 0.000 0.000 0.247 224 K C -1.461 175.125 176.600 -0.023 0.000 0.973 224 K CA -0.663 55.630 56.287 0.011 0.000 0.828 224 K CB 2.304 34.812 32.500 0.015 0.000 1.272 224 K HN 0.814 nan 8.250 nan 0.000 0.439 225 I N 1.178 121.729 120.570 -0.031 0.000 2.569 225 I HA 0.301 4.471 4.170 0.000 0.000 0.290 225 I C -1.542 174.447 176.117 -0.213 0.000 1.088 225 I CA -0.489 60.720 61.300 -0.152 0.000 1.047 225 I CB 2.427 40.339 38.000 -0.147 0.000 1.237 225 I HN 0.820 nan 8.210 nan 0.000 0.421 226 S N 6.651 122.130 115.700 -0.368 0.000 2.473 226 S HA 0.648 5.118 4.470 0.000 0.000 0.307 226 S C -1.022 173.286 174.600 -0.487 0.000 1.094 226 S CA -0.380 57.672 58.200 -0.248 0.000 1.070 226 S CB 1.194 64.326 63.200 -0.113 0.000 1.019 226 S HN 0.378 nan 8.310 nan 0.000 0.480 227 F N 1.212 121.147 119.950 -0.024 0.000 2.467 227 F HA 0.470 4.997 4.527 0.000 0.000 0.336 227 F C 0.614 176.275 175.800 -0.232 0.000 1.123 227 F CA -0.598 57.297 58.000 -0.175 0.000 0.964 227 F CB 1.793 40.686 39.000 -0.177 0.000 1.136 227 F HN 0.371 nan 8.300 nan 0.000 0.447 228 S N 2.639 118.235 115.700 -0.172 0.000 2.508 228 S HA 0.593 5.063 4.470 0.000 0.000 0.284 228 S C -1.286 173.127 174.600 -0.312 0.000 1.192 228 S CA -0.552 57.573 58.200 -0.125 0.000 1.070 228 S CB 0.578 63.743 63.200 -0.058 0.000 1.004 228 S HN 0.438 nan 8.310 nan 0.000 0.493 229 Y N 0.748 121.083 120.300 0.057 0.000 2.462 229 Y HA 0.426 4.976 4.550 0.000 0.000 0.346 229 Y C 0.977 176.859 175.900 -0.029 0.000 0.976 229 Y CA -0.940 57.168 58.100 0.013 0.000 1.044 229 Y CB 1.688 40.148 38.460 -0.000 0.000 1.230 229 Y HN 0.668 nan 8.280 nan 0.000 0.455 230 T N -0.904 113.692 114.554 0.070 0.000 2.874 230 T HA 0.259 4.609 4.350 0.000 0.000 0.281 230 T C -2.115 172.495 174.700 -0.150 0.000 0.994 230 T CA -2.027 59.983 62.100 -0.151 0.000 1.015 230 T CB 1.482 70.105 68.868 -0.409 0.000 1.028 230 T HN 0.317 nan 8.240 nan 0.000 0.523 231 P HA -0.078 nan 4.420 nan 0.000 0.216 231 P C 0.770 177.993 177.300 -0.127 0.000 1.150 231 P CA 1.209 64.220 63.100 -0.148 0.000 0.843 231 P CB -0.055 31.565 31.700 -0.134 0.000 0.787 232 D N -0.790 119.519 120.400 -0.151 0.000 2.587 232 D HA 0.063 4.703 4.640 0.000 0.000 0.233 232 D C 0.079 176.343 176.300 -0.060 0.000 1.213 232 D CA -0.683 53.262 54.000 -0.092 0.000 0.827 232 D CB -0.675 40.083 40.800 -0.070 0.000 1.006 232 D HN -0.138 nan 8.370 nan 0.000 0.490 233 L N -0.706 120.495 121.223 -0.037 0.000 3.600 233 L HA -0.205 4.135 4.340 0.000 0.000 0.424 233 L C -0.020 176.929 176.870 0.132 0.000 1.260 233 L CA 0.433 55.294 54.840 0.036 0.000 0.883 233 L CB -2.154 39.855 42.059 -0.084 0.000 1.895 233 L HN 0.311 nan 8.230 nan 0.000 0.827 234 K N 0.435 120.895 120.400 0.099 0.000 2.227 234 K HA 0.568 4.888 4.320 0.000 0.000 0.280 234 K C 0.471 177.129 176.600 0.097 0.000 1.041 234 K CA -0.706 55.628 56.287 0.079 0.000 0.905 234 K CB 0.651 33.160 32.500 0.015 0.000 1.068 234 K HN 0.243 nan 8.250 nan 0.000 0.470 235 I N 4.119 124.717 120.570 0.047 0.000 2.618 235 I HA -0.072 4.098 4.170 0.000 0.000 0.284 235 I C 0.724 176.795 176.117 -0.077 0.000 1.146 235 I CA 0.078 61.302 61.300 -0.126 0.000 1.425 235 I CB 0.976 38.931 38.000 -0.074 0.000 1.383 235 I HN 0.425 nan 8.210 nan 0.000 0.562 236 V N 5.157 125.003 119.914 -0.114 0.000 3.337 236 V HA 0.494 4.614 4.120 0.000 0.000 0.307 236 V C 0.266 176.331 176.094 -0.048 0.000 1.505 236 V CA 0.450 62.724 62.300 -0.044 0.000 1.072 236 V CB 0.641 32.465 31.823 0.001 0.000 0.929 236 V HN 0.972 nan 8.190 nan 0.000 0.455 237 G N 0.602 109.352 108.800 -0.084 0.000 2.443 237 G HA2 0.481 4.441 3.960 0.000 0.000 0.303 237 G HA3 0.481 4.441 3.960 0.000 0.000 0.303 237 G C -1.661 173.159 174.900 -0.133 0.000 1.613 237 G CA -0.489 44.561 45.100 -0.083 0.000 0.879 237 G HN 0.083 nan 8.290 nan 0.000 0.632 238 I N 0.407 120.884 120.570 -0.155 0.000 2.619 238 I HA 0.572 4.742 4.170 0.000 0.000 0.292 238 I C -0.729 175.245 176.117 -0.238 0.000 1.100 238 I CA -0.854 60.271 61.300 -0.292 0.000 1.043 238 I CB 2.717 40.545 38.000 -0.286 0.000 1.239 238 I HN 0.458 nan 8.210 nan 0.000 0.420 239 Q N 5.476 125.103 119.800 -0.287 0.000 2.295 239 Q HA 0.310 4.650 4.340 0.000 0.000 0.259 239 Q C -1.145 174.742 176.000 -0.188 0.000 0.966 239 Q CA -0.623 55.069 55.803 -0.185 0.000 0.763 239 Q CB 1.777 30.440 28.738 -0.124 0.000 1.283 239 Q HN 0.484 nan 8.270 nan 0.000 0.445 240 K N 1.874 122.186 120.400 -0.145 0.000 2.237 240 K HA 0.568 4.888 4.320 0.000 0.000 0.270 240 K C -0.951 175.611 176.600 -0.065 0.000 1.015 240 K CA 0.041 56.267 56.287 -0.102 0.000 0.949 240 K CB 0.912 33.369 32.500 -0.071 0.000 0.976 240 K HN 0.606 nan 8.250 nan 0.000 0.472 241 S N 0.606 116.279 115.700 -0.044 0.000 2.533 241 S HA 0.720 5.190 4.470 0.000 0.000 0.271 241 S C -1.373 173.222 174.600 -0.009 0.000 1.143 241 S CA 0.209 58.394 58.200 -0.025 0.000 0.891 241 S CB 1.598 64.784 63.200 -0.023 0.000 1.105 241 S HN 1.071 nan 8.310 nan 0.000 0.468 242 G N 2.579 111.378 108.800 -0.002 0.000 2.539 242 G HA2 -0.041 3.919 3.960 0.000 0.000 0.686 242 G HA3 -0.041 3.919 3.960 0.000 0.000 0.686 242 G C -0.474 174.429 174.900 0.004 0.000 1.258 242 G CA -0.610 44.493 45.100 0.006 0.000 0.846 242 G HN 0.612 nan 8.290 nan 0.000 0.647 243 K N -0.075 120.330 120.400 0.008 0.000 2.486 243 K HA 0.294 4.614 4.320 0.000 0.000 0.194 243 K C 1.646 178.251 176.600 0.008 0.000 1.033 243 K CA 1.232 57.523 56.287 0.007 0.000 1.004 243 K CB 0.087 32.592 32.500 0.008 0.000 0.798 243 K HN 0.902 nan 8.250 nan 0.000 0.495 244 G N -0.773 108.033 108.800 0.010 0.000 2.705 244 G HA2 0.446 4.406 3.960 0.000 0.000 0.299 244 G HA3 0.446 4.406 3.960 0.000 0.000 0.299 244 G C -0.572 174.333 174.900 0.009 0.000 1.315 244 G CA -0.592 44.514 45.100 0.011 0.000 1.045 244 G HN 0.177 nan 8.290 nan 0.000 0.517 245 S N -1.637 114.069 115.700 0.010 0.000 2.786 245 S HA 0.841 5.311 4.470 0.000 0.000 0.307 245 S C -0.399 174.208 174.600 0.012 0.000 1.121 245 S CA -0.745 57.460 58.200 0.008 0.000 0.975 245 S CB 1.874 65.077 63.200 0.006 0.000 1.220 245 S HN 0.663 nan 8.310 nan 0.000 0.550 246 M N 1.834 121.442 119.600 0.012 0.000 2.365 246 M HA 0.362 4.842 4.480 0.000 0.000 0.287 246 M C -0.494 175.815 176.300 0.016 0.000 1.154 246 M CA -0.351 54.959 55.300 0.017 0.000 0.941 246 M CB 2.344 34.959 32.600 0.024 0.000 1.704 246 M HN 1.070 nan 8.290 nan 0.000 0.479 247 S N 2.890 118.599 115.700 0.015 0.000 2.624 247 S HA 0.359 4.829 4.470 0.000 0.000 0.263 247 S C 0.922 175.534 174.600 0.019 0.000 1.287 247 S CA -0.524 57.684 58.200 0.012 0.000 0.990 247 S CB 0.657 63.860 63.200 0.004 0.000 0.950 247 S HN 0.770 nan 8.310 nan 0.000 0.561 248 L N 0.911 122.144 121.223 0.016 0.000 2.017 248 L HA -0.148 4.192 4.340 0.000 0.000 0.208 248 L C 2.987 179.872 176.870 0.025 0.000 1.073 248 L CA 1.623 56.476 54.840 0.022 0.000 0.745 248 L CB -0.747 41.321 42.059 0.015 0.000 0.894 248 L HN 0.731 nan 8.230 nan 0.000 0.432 249 Q N -0.425 119.384 119.800 0.015 0.000 2.167 249 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 249 Q C 1.843 177.853 176.000 0.017 0.000 0.970 249 Q CA 1.142 56.953 55.803 0.012 0.000 0.855 249 Q CB -0.127 28.613 28.738 0.002 0.000 0.911 249 Q HN 0.409 nan 8.270 nan 0.000 0.438 250 D N 0.755 121.168 120.400 0.020 0.000 2.106 250 D HA -0.183 4.457 4.640 0.000 0.000 0.191 250 D C 1.813 178.148 176.300 0.059 0.000 0.997 250 D CA 1.170 55.188 54.000 0.030 0.000 0.834 250 D CB -0.094 40.724 40.800 0.029 0.000 0.956 250 D HN 0.268 nan 8.370 nan 0.000 0.448 251 I N 0.857 121.472 120.570 0.075 0.000 2.226 251 I HA -0.235 3.935 4.170 0.000 0.000 0.245 251 I C 2.249 178.432 176.117 0.111 0.000 1.100 251 I CA 0.866 62.246 61.300 0.134 0.000 1.374 251 I CB -0.146 37.930 38.000 0.127 0.000 1.057 251 I HN -0.064 nan 8.210 nan 0.000 0.413 252 D N 0.911 121.345 120.400 0.056 0.000 2.103 252 D HA -0.252 4.388 4.640 0.000 0.000 0.190 252 D C 2.174 178.467 176.300 -0.013 0.000 0.997 252 D CA 1.833 55.844 54.000 0.019 0.000 0.833 252 D CB -0.112 40.694 40.800 0.011 0.000 0.961 252 D HN 0.360 nan 8.370 nan 0.000 0.447 253 Q N -0.091 119.707 119.800 -0.003 0.000 2.124 253 Q HA -0.101 4.239 4.340 0.000 0.000 0.202 253 Q C 2.285 178.270 176.000 -0.026 0.000 0.977 253 Q CA 1.502 57.295 55.803 -0.017 0.000 0.850 253 Q CB -0.200 28.536 28.738 -0.004 0.000 0.901 253 Q HN 0.330 nan 8.270 nan 0.000 0.429 254 A N 1.631 124.462 122.820 0.018 0.000 1.873 254 A HA -0.313 4.007 4.320 0.000 0.000 0.218 254 A C 2.016 179.526 177.584 -0.122 0.000 1.193 254 A CA 2.029 54.104 52.037 0.064 0.000 0.629 254 A CB -0.675 18.467 19.000 0.237 0.000 0.826 254 A HN 0.481 nan 8.150 nan 0.000 0.447 255 E N 0.377 120.359 120.200 -0.364 0.000 2.072 255 E HA -0.203 4.147 4.350 0.000 0.000 0.191 255 E C 1.647 178.025 176.600 -0.371 0.000 0.985 255 E CA 1.858 57.738 56.400 -0.866 0.000 0.801 255 E CB -0.570 28.656 29.700 -0.790 0.000 0.750 255 E HN 0.482 nan 8.360 nan 0.000 0.452 256 N N -0.156 118.424 118.700 -0.200 0.000 2.061 256 N HA -0.137 4.603 4.740 0.000 0.000 0.193 256 N C 1.681 177.117 175.510 -0.124 0.000 1.030 256 N CA 2.346 55.318 53.050 -0.131 0.000 0.856 256 N CB -0.807 37.630 38.487 -0.082 0.000 1.023 256 N HN 0.384 nan 8.380 nan 0.000 0.424 257 T N 0.407 114.903 114.554 -0.097 0.000 2.701 257 T HA -0.032 4.318 4.350 0.000 0.000 0.263 257 T C 1.951 176.616 174.700 -0.059 0.000 1.040 257 T CA 1.413 63.476 62.100 -0.061 0.000 1.147 257 T CB -0.663 68.188 68.868 -0.029 0.000 0.865 257 T HN 0.332 nan 8.240 nan 0.000 0.426 258 A N 1.681 124.470 122.820 -0.053 0.000 1.958 258 A HA -0.239 4.081 4.320 0.000 0.000 0.221 258 A C 2.315 179.855 177.584 -0.074 0.000 1.178 258 A CA 2.234 54.300 52.037 0.049 0.000 0.642 258 A CB -0.649 18.414 19.000 0.104 0.000 0.816 258 A HN 0.442 nan 8.150 nan 0.000 0.453 259 R N -0.093 120.249 120.500 -0.263 0.000 2.062 259 R HA -0.080 4.260 4.340 0.000 0.000 0.226 259 R C 2.357 178.424 176.300 -0.388 0.000 1.125 259 R CA 1.627 57.358 56.100 -0.616 0.000 0.966 259 R CB -0.254 29.764 30.300 -0.470 0.000 0.861 259 R HN 0.632 nan 8.270 nan 0.000 0.433 260 S N -1.162 114.408 115.700 -0.215 0.000 2.555 260 S HA -0.021 4.449 4.470 0.000 0.000 0.230 260 S C 1.374 175.911 174.600 -0.104 0.000 0.978 260 S CA 1.056 59.167 58.200 -0.148 0.000 0.934 260 S CB 0.229 63.368 63.200 -0.101 0.000 0.766 260 S HN 0.274 nan 8.310 nan 0.000 0.533 261 T N 2.215 116.717 114.554 -0.085 0.000 2.939 261 T HA 0.296 4.646 4.350 0.000 0.000 0.254 261 T C 2.293 176.958 174.700 -0.057 0.000 1.041 261 T CA 0.790 62.884 62.100 -0.010 0.000 1.142 261 T CB -0.680 68.251 68.868 0.105 0.000 0.874 261 T HN 0.551 nan 8.240 nan 0.000 0.452 262 A N 1.724 124.467 122.820 -0.129 0.000 1.927 262 A HA -0.159 4.161 4.320 0.000 0.000 0.220 262 A C 2.521 180.014 177.584 -0.151 0.000 1.185 262 A CA 2.013 53.954 52.037 -0.159 0.000 0.639 262 A CB -1.342 17.424 19.000 -0.390 0.000 0.820 262 A HN 0.366 nan 8.150 nan 0.000 0.451 263 V N -0.160 119.653 119.914 -0.168 0.000 2.255 263 V HA -0.341 3.779 4.120 0.000 0.000 0.247 263 V C 2.411 178.447 176.094 -0.096 0.000 1.051 263 V CA 2.570 64.793 62.300 -0.127 0.000 1.018 263 V CB -0.917 30.835 31.823 -0.118 0.000 0.641 263 V HN 0.579 nan 8.190 nan 0.000 0.445 264 K N -0.171 120.177 120.400 -0.086 0.000 2.026 264 K HA -0.150 4.170 4.320 0.000 0.000 0.208 264 K C 2.120 178.665 176.600 -0.092 0.000 1.048 264 K CA 1.494 57.740 56.287 -0.069 0.000 0.929 264 K CB -0.458 32.017 32.500 -0.042 0.000 0.713 264 K HN 0.268 nan 8.250 nan 0.000 0.439 265 L N 1.242 122.384 121.223 -0.135 0.000 2.046 265 L HA -0.127 4.213 4.340 0.000 0.000 0.208 265 L C 1.918 178.709 176.870 -0.133 0.000 1.077 265 L CA 1.417 56.135 54.840 -0.204 0.000 0.747 265 L CB -0.253 41.598 42.059 -0.347 0.000 0.896 265 L HN 0.149 nan 8.230 nan 0.000 0.432 266 L N -0.787 120.374 121.223 -0.103 0.000 2.042 266 L HA -0.260 4.080 4.340 0.000 0.000 0.210 266 L C 2.509 179.337 176.870 -0.070 0.000 1.076 266 L CA 1.595 56.389 54.840 -0.077 0.000 0.749 266 L CB -0.401 41.617 42.059 -0.068 0.000 0.893 266 L HN 0.347 nan 8.230 nan 0.000 0.432 267 E N -0.707 119.452 120.200 -0.069 0.000 2.150 267 E HA -0.244 4.106 4.350 0.000 0.000 0.193 267 E C 2.076 178.643 176.600 -0.056 0.000 0.985 267 E CA 0.891 57.255 56.400 -0.061 0.000 0.814 267 E CB 0.099 29.765 29.700 -0.057 0.000 0.752 267 E HN 0.415 nan 8.360 nan 0.000 0.466 268 E N 0.295 120.466 120.200 -0.049 0.000 2.112 268 E HA -0.155 4.195 4.350 0.000 0.000 0.190 268 E C 2.111 178.746 176.600 0.059 0.000 0.979 268 E CA 0.284 56.674 56.400 -0.017 0.000 0.814 268 E CB 0.104 29.800 29.700 -0.007 0.000 0.762 268 E HN 0.108 nan 8.360 nan 0.000 0.460 269 L N 1.709 122.942 121.223 0.018 0.000 2.042 269 L HA -0.184 4.156 4.340 0.000 0.000 0.210 269 L C 1.917 178.784 176.870 -0.005 0.000 1.076 269 L CA 1.865 56.719 54.840 0.023 0.000 0.749 269 L CB -0.211 41.816 42.059 -0.053 0.000 0.893 269 L HN -0.076 nan 8.230 nan 0.000 0.432 270 K N -0.500 119.866 120.400 -0.057 0.000 2.097 270 K HA -0.171 4.149 4.320 0.000 0.000 0.205 270 K C 2.118 178.675 176.600 -0.071 0.000 1.050 270 K CA 1.539 57.772 56.287 -0.090 0.000 0.938 270 K CB -0.118 32.331 32.500 -0.085 0.000 0.718 270 K HN 0.337 nan 8.250 nan 0.000 0.442 271 K N -0.068 120.287 120.400 -0.075 0.000 2.063 271 K HA -0.171 4.149 4.320 0.000 0.000 0.208 271 K C 1.945 178.456 176.600 -0.149 0.000 1.048 271 K CA 1.597 57.808 56.287 -0.127 0.000 0.928 271 K CB -0.186 32.205 32.500 -0.181 0.000 0.713 271 K HN 0.282 nan 8.250 nan 0.000 0.442 272 H N 0.037 119.074 119.070 -0.054 0.000 2.423 272 H HA -0.003 4.553 4.556 0.000 0.000 0.297 272 H C 1.660 176.962 175.328 -0.044 0.000 1.075 272 H CA 1.097 57.120 56.048 -0.042 0.000 1.342 272 H CB 0.140 29.877 29.762 -0.042 0.000 1.395 272 H HN 0.049 nan 8.280 nan 0.000 0.530 273 L N -1.241 120.003 121.223 0.036 0.000 2.446 273 L HA 0.210 4.550 4.340 0.000 0.000 0.219 273 L C 0.813 177.671 176.870 -0.020 0.000 1.116 273 L CA 0.354 55.183 54.840 -0.018 0.000 0.844 273 L CB 0.250 42.220 42.059 -0.148 0.000 0.970 273 L HN 0.422 nan 8.230 nan 0.000 0.457 274 G N 1.634 110.415 108.800 -0.032 0.000 2.643 274 G HA2 -0.211 3.749 3.960 0.000 0.000 0.280 274 G HA3 -0.211 3.749 3.960 0.000 0.000 0.280 274 G C 0.254 175.136 174.900 -0.030 0.000 1.120 274 G CA -0.094 44.989 45.100 -0.027 0.000 1.165 274 G HN 0.178 nan 8.290 nan 0.000 0.540 275 I N 0.000 120.541 120.570 -0.048 0.000 2.984 275 I HA 0.000 4.170 4.170 0.000 0.000 0.288 275 I CA 0.000 61.271 61.300 -0.049 0.000 1.566 275 I CB 0.000 37.985 38.000 -0.024 0.000 1.214 275 I HN 0.000 nan 8.210 nan 0.000 0.494