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 2z6j_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKTRITELLK IDYPIFQGGM AWVADGDLAG AVSKAGGLGI IGGGNAPKEV DATA SEQUENCE VKANIDKIKS LTDKPFGVNI MLLSPFVEDI VDLVIEEGVK VVTTGAGNPS DATA SEQUENCE KYMERFHEAG IIVIPVVPSV ALAKRMEKIG ADAVIAEGME AGGHIGKLTT DATA SEQUENCE MTLVRQVATA ISIPVIAAGG IADGEGAAAG FMLGAEAVQV GTRFVVAKES DATA SEQUENCE NAHPNYKEKI LKARDIDTTI SAQXXXXAVR AIKNQLTRDF ELAEKDAXXX DATA SEQUENCE XXXXXXXFEQ MGAGALAKAV VHGDVDGGSV MAGQIAGLVS KEETAEEILK DATA SEQUENCE DLYYGAAKKI QEEASRWTGV V 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 0.000 176.351 176.300 0.085 0.000 1.140 1 M CA 0.000 55.348 55.300 0.080 0.000 0.988 1 M CB 0.000 32.647 32.600 0.078 0.000 1.302 2 K N 1.668 122.109 120.400 0.069 0.000 2.468 2 K HA 0.766 5.087 4.320 0.002 0.000 0.252 2 K C -1.347 175.304 176.600 0.085 0.000 0.932 2 K CA -0.409 55.921 56.287 0.072 0.000 0.794 2 K CB 2.245 34.775 32.500 0.050 0.000 1.241 2 K HN 0.782 nan 8.250 nan 0.000 0.428 3 T N -1.413 113.203 114.554 0.105 0.000 2.916 3 T HA 0.424 4.775 4.350 0.002 0.000 0.292 3 T C 0.818 175.563 174.700 0.075 0.000 1.064 3 T CA -0.981 61.187 62.100 0.112 0.000 1.011 3 T CB 1.875 70.854 68.868 0.184 0.000 1.152 3 T HN 0.605 nan 8.240 nan 0.000 0.510 4 R N 0.122 120.655 120.500 0.055 0.000 2.261 4 R HA -0.040 4.301 4.340 0.002 0.000 0.236 4 R C 1.705 178.032 176.300 0.045 0.000 1.141 4 R CA 0.995 57.118 56.100 0.039 0.000 1.001 4 R CB -0.407 29.907 30.300 0.024 0.000 0.866 4 R HN 0.600 nan 8.270 nan 0.000 0.468 5 I N 0.234 120.836 120.570 0.055 0.000 2.400 5 I HA -0.154 4.017 4.170 0.002 0.000 0.248 5 I C 2.505 178.683 176.117 0.101 0.000 1.109 5 I CA 1.475 62.821 61.300 0.076 0.000 1.425 5 I CB -1.334 36.690 38.000 0.040 0.000 1.094 5 I HN 0.241 nan 8.210 nan 0.000 0.425 6 T N -0.947 113.664 114.554 0.094 0.000 2.788 6 T HA -0.135 4.216 4.350 0.002 0.000 0.268 6 T C 1.619 176.348 174.700 0.049 0.000 1.044 6 T CA 1.010 63.157 62.100 0.078 0.000 1.139 6 T CB -0.258 68.654 68.868 0.073 0.000 0.867 6 T HN 0.242 nan 8.240 nan 0.000 0.454 7 E N 1.127 121.354 120.200 0.045 0.000 2.046 7 E HA 0.020 4.371 4.350 0.002 0.000 0.190 7 E C 2.236 178.851 176.600 0.024 0.000 0.982 7 E CA 0.694 57.112 56.400 0.029 0.000 0.800 7 E CB -0.579 29.137 29.700 0.027 0.000 0.756 7 E HN 0.429 nan 8.360 nan 0.000 0.449 8 L N 0.650 121.894 121.223 0.034 0.000 2.046 8 L HA -0.115 4.226 4.340 0.002 0.000 0.208 8 L C 2.084 178.965 176.870 0.018 0.000 1.077 8 L CA 1.544 56.400 54.840 0.027 0.000 0.747 8 L CB -0.188 41.895 42.059 0.040 0.000 0.896 8 L HN 0.030 nan 8.230 nan 0.000 0.432 9 L N -1.324 119.918 121.223 0.032 0.000 2.590 9 L HA 0.143 4.484 4.340 0.002 0.000 0.227 9 L C 0.339 177.206 176.870 -0.006 0.000 1.099 9 L CA -0.209 54.636 54.840 0.008 0.000 0.872 9 L CB -0.030 42.049 42.059 0.034 0.000 1.088 9 L HN 0.060 nan 8.230 nan 0.000 0.479 10 K N 1.864 122.266 120.400 0.004 0.000 3.239 10 K HA -0.139 4.182 4.320 0.002 0.000 0.270 10 K C -0.519 176.069 176.600 -0.020 0.000 1.049 10 K CA 0.752 57.034 56.287 -0.009 0.000 0.769 10 K CB -2.025 30.465 32.500 -0.017 0.000 1.305 10 K HN 0.560 nan 8.250 nan 0.000 0.469 11 I N -3.847 116.715 120.570 -0.012 0.000 2.892 11 I HA 0.425 4.596 4.170 0.002 0.000 0.306 11 I C 0.966 177.031 176.117 -0.088 0.000 1.078 11 I CA -1.031 60.244 61.300 -0.041 0.000 1.032 11 I CB 1.719 39.725 38.000 0.010 0.000 1.229 11 I HN -0.287 nan 8.210 nan 0.000 0.435 12 D N 1.657 121.924 120.400 -0.222 0.000 2.123 12 D HA 0.006 4.647 4.640 0.002 0.000 0.200 12 D C -0.303 175.785 176.300 -0.353 0.000 0.976 12 D CA 1.961 55.727 54.000 -0.391 0.000 0.831 12 D CB -0.017 40.327 40.800 -0.760 0.000 0.974 12 D HN 0.537 nan 8.370 nan 0.000 0.469 13 Y N -0.421 119.776 120.300 -0.171 0.000 2.393 13 Y HA 0.315 4.867 4.550 0.003 0.000 0.341 13 Y C -1.757 174.144 175.900 0.002 0.000 0.988 13 Y CA -2.661 55.293 58.100 -0.244 0.000 1.078 13 Y CB 2.103 40.390 38.460 -0.288 0.000 1.203 13 Y HN -0.187 nan 8.280 nan 0.000 0.453 14 P HA 0.128 nan 4.420 nan 0.000 0.238 14 P C -0.624 176.796 177.300 0.200 0.000 1.714 14 P CA 0.789 64.038 63.100 0.248 0.000 0.908 14 P CB -0.401 31.541 31.700 0.403 0.000 1.893 15 I N 0.757 121.473 120.570 0.243 0.000 2.466 15 I HA 0.356 4.527 4.170 0.002 0.000 0.289 15 I C -0.167 176.206 176.117 0.425 0.000 1.026 15 I CA -1.051 60.401 61.300 0.253 0.000 1.078 15 I CB 1.730 39.911 38.000 0.301 0.000 1.249 15 I HN -0.192 nan 8.210 nan 0.000 0.429 16 F N 3.977 123.999 119.950 0.121 0.000 2.422 16 F HA 0.356 4.885 4.527 0.002 0.000 0.333 16 F C 0.478 176.314 175.800 0.060 0.000 1.095 16 F CA -1.126 56.908 58.000 0.057 0.000 1.038 16 F CB 1.317 40.339 39.000 0.036 0.000 1.156 16 F HN 0.404 nan 8.300 nan 0.000 0.483 17 Q N 2.604 122.433 119.800 0.049 0.000 2.349 17 Q HA 0.345 4.686 4.340 0.002 0.000 0.254 17 Q C -0.126 175.873 176.000 -0.001 0.000 0.980 17 Q CA -0.407 55.287 55.803 -0.181 0.000 0.924 17 Q CB 1.249 29.508 28.738 -0.799 0.000 1.209 17 Q HN 0.860 nan 8.270 nan 0.000 0.445 18 G N 2.654 111.532 108.800 0.129 0.000 2.380 18 G HA2 0.271 4.232 3.960 0.002 0.000 0.242 18 G HA3 0.271 4.232 3.960 0.002 0.000 0.242 18 G C 0.360 175.294 174.900 0.056 0.000 1.298 18 G CA 0.048 45.218 45.100 0.116 0.000 0.878 18 G HN 0.721 nan 8.290 nan 0.000 0.542 19 G N 1.280 110.096 108.800 0.026 0.000 2.272 19 G HA2 0.367 4.328 3.960 0.002 0.000 0.247 19 G HA3 0.367 4.328 3.960 0.002 0.000 0.247 19 G C 0.066 174.989 174.900 0.038 0.000 1.272 19 G CA -0.116 44.989 45.100 0.009 0.000 0.921 19 G HN 0.572 nan 8.290 nan 0.000 0.495 20 M N 1.816 121.436 119.600 0.034 0.000 2.464 20 M HA 0.484 4.966 4.480 0.002 0.000 0.308 20 M C 0.248 176.575 176.300 0.046 0.000 1.127 20 M CA -0.763 54.574 55.300 0.061 0.000 0.913 20 M CB 2.603 35.252 32.600 0.081 0.000 1.689 20 M HN 0.565 nan 8.290 nan 0.000 0.445 21 A N 1.627 124.492 122.820 0.075 0.000 2.492 21 A HA 0.305 4.626 4.320 0.002 0.000 0.254 21 A C -0.201 177.494 177.584 0.185 0.000 1.091 21 A CA 0.405 52.484 52.037 0.070 0.000 0.768 21 A CB -0.544 18.537 19.000 0.134 0.000 1.028 21 A HN 1.111 nan 8.150 nan 0.000 0.498 22 W N 0.103 121.392 121.300 -0.018 0.000 0.688 22 W HA -0.372 4.289 4.660 0.002 0.000 0.217 22 W C 1.503 177.977 176.519 -0.074 0.000 0.919 22 W CA 1.691 59.008 57.345 -0.045 0.000 0.341 22 W CB -1.530 27.901 29.460 -0.050 0.000 1.913 22 W HN 0.476 nan 8.180 nan 0.000 1.347 23 V N 0.077 120.070 119.914 0.131 0.000 2.358 23 V HA -0.084 4.037 4.120 0.002 0.000 0.246 23 V C 1.798 177.903 176.094 0.018 0.000 1.047 23 V CA 2.014 64.334 62.300 0.032 0.000 1.035 23 V CB -1.162 30.661 31.823 -0.001 0.000 0.658 23 V HN 0.377 nan 8.190 nan 0.000 0.452 24 A N 1.797 124.620 122.820 0.005 0.000 3.091 24 A HA 0.304 4.626 4.320 0.002 0.000 0.264 24 A C 0.249 177.801 177.584 -0.054 0.000 1.673 24 A CA -0.424 51.598 52.037 -0.026 0.000 1.362 24 A CB -1.115 17.869 19.000 -0.025 0.000 1.137 24 A HN 0.653 nan 8.150 nan 0.000 0.617 25 D N -0.291 120.079 120.400 -0.050 0.000 2.414 25 D HA 0.320 4.961 4.640 0.002 0.000 0.259 25 D C 1.393 177.640 176.300 -0.089 0.000 1.269 25 D CA 0.080 54.037 54.000 -0.072 0.000 1.028 25 D CB -0.003 40.765 40.800 -0.053 0.000 1.093 25 D HN 0.032 nan 8.370 nan 0.000 0.545 26 G N -1.132 107.605 108.800 -0.106 0.000 2.471 26 G HA2 -0.212 3.749 3.960 0.002 0.000 0.219 26 G HA3 -0.212 3.749 3.960 0.002 0.000 0.219 26 G C 0.953 175.779 174.900 -0.123 0.000 1.125 26 G CA 0.504 45.519 45.100 -0.142 0.000 0.775 26 G HN 0.408 nan 8.290 nan 0.000 0.548 27 D N 0.183 120.532 120.400 -0.085 0.000 2.085 27 D HA -0.072 4.569 4.640 0.002 0.000 0.199 27 D C 2.397 178.662 176.300 -0.058 0.000 0.981 27 D CA 0.424 54.386 54.000 -0.064 0.000 0.834 27 D CB -0.470 40.305 40.800 -0.042 0.000 0.992 27 D HN 0.179 nan 8.370 nan 0.000 0.457 28 L N 1.398 122.591 121.223 -0.050 0.000 1.970 28 L HA -0.136 4.205 4.340 0.002 0.000 0.212 28 L C 2.189 179.002 176.870 -0.095 0.000 1.071 28 L CA 2.156 56.967 54.840 -0.048 0.000 0.751 28 L CB -1.200 40.840 42.059 -0.032 0.000 0.889 28 L HN 0.011 nan 8.230 nan 0.000 0.432 29 A N -0.622 122.131 122.820 -0.112 0.000 1.917 29 A HA -0.180 4.141 4.320 0.002 0.000 0.219 29 A C 2.348 179.853 177.584 -0.133 0.000 1.182 29 A CA 1.993 53.950 52.037 -0.133 0.000 0.633 29 A CB -1.668 17.258 19.000 -0.124 0.000 0.819 29 A HN 0.589 nan 8.150 nan 0.000 0.448 30 G N -0.795 107.923 108.800 -0.136 0.000 2.418 30 G HA2 0.012 3.973 3.960 0.002 0.000 0.217 30 G HA3 0.012 3.973 3.960 0.002 0.000 0.217 30 G C 1.758 176.609 174.900 -0.082 0.000 1.158 30 G CA 1.473 46.494 45.100 -0.131 0.000 0.771 30 G HN 0.861 nan 8.290 nan 0.000 0.545 31 A N 0.034 122.819 122.820 -0.059 0.000 1.933 31 A HA 0.096 4.417 4.320 0.002 0.000 0.218 31 A C 2.608 180.187 177.584 -0.009 0.000 1.175 31 A CA 1.857 53.882 52.037 -0.020 0.000 0.628 31 A CB -0.537 18.466 19.000 0.004 0.000 0.814 31 A HN 0.258 nan 8.150 nan 0.000 0.444 32 V N -0.395 119.485 119.914 -0.058 0.000 2.244 32 V HA -0.209 3.912 4.120 0.002 0.000 0.244 32 V C 2.757 178.835 176.094 -0.027 0.000 1.042 32 V CA 2.276 64.533 62.300 -0.073 0.000 1.006 32 V CB -1.056 30.607 31.823 -0.267 0.000 0.641 32 V HN 0.540 nan 8.190 nan 0.000 0.446 33 S N -0.604 115.067 115.700 -0.048 0.000 2.374 33 S HA -0.310 4.161 4.470 0.002 0.000 0.227 33 S C 2.038 176.624 174.600 -0.023 0.000 1.037 33 S CA 2.072 60.257 58.200 -0.025 0.000 1.024 33 S CB -0.385 62.807 63.200 -0.014 0.000 0.861 33 S HN 0.542 nan 8.310 nan 0.000 0.456 34 K N 1.036 121.421 120.400 -0.025 0.000 2.032 34 K HA -0.093 4.228 4.320 0.002 0.000 0.209 34 K C 2.088 178.685 176.600 -0.006 0.000 1.048 34 K CA 1.367 57.643 56.287 -0.018 0.000 0.927 34 K CB -0.313 32.177 32.500 -0.016 0.000 0.712 34 K HN 0.345 nan 8.250 nan 0.000 0.441 35 A N -0.493 122.344 122.820 0.028 0.000 2.167 35 A HA 0.108 4.429 4.320 0.002 0.000 0.214 35 A C 1.340 178.936 177.584 0.020 0.000 1.151 35 A CA 1.329 53.409 52.037 0.073 0.000 0.735 35 A CB -0.096 18.998 19.000 0.156 0.000 0.802 35 A HN 0.601 nan 8.150 nan 0.000 0.467 36 G N -2.913 105.851 108.800 -0.060 0.000 2.227 36 G HA2 0.094 4.055 3.960 0.002 0.000 0.168 36 G HA3 0.094 4.055 3.960 0.002 0.000 0.168 36 G C 0.620 175.421 174.900 -0.166 0.000 1.006 36 G CA 0.085 45.019 45.100 -0.276 0.000 0.684 36 G HN 1.187 nan 8.290 nan 0.000 0.489 37 G N -0.653 108.193 108.800 0.076 0.000 2.532 37 G HA2 0.645 4.606 3.960 0.002 0.000 0.291 37 G HA3 0.645 4.606 3.960 0.002 0.000 0.291 37 G C -0.391 174.552 174.900 0.072 0.000 1.349 37 G CA -0.697 44.494 45.100 0.153 0.000 1.038 37 G HN 0.831 nan 8.290 nan 0.000 0.518 38 L N 1.278 122.565 121.223 0.107 0.000 2.259 38 L HA 0.580 4.921 4.340 0.002 0.000 0.288 38 L C 0.856 177.665 176.870 -0.102 0.000 1.051 38 L CA -0.189 54.624 54.840 -0.045 0.000 0.824 38 L CB 0.464 42.366 42.059 -0.261 0.000 1.206 38 L HN 0.521 nan 8.230 nan 0.000 0.429 39 G N 6.085 114.831 108.800 -0.089 0.000 2.403 39 G HA2 0.492 4.453 3.960 0.002 0.000 0.259 39 G HA3 0.492 4.453 3.960 0.002 0.000 0.259 39 G C -0.547 174.307 174.900 -0.077 0.000 1.244 39 G CA -0.353 44.677 45.100 -0.117 0.000 0.849 39 G HN 0.596 nan 8.290 nan 0.000 0.532 40 I N 2.083 122.594 120.570 -0.099 0.000 2.499 40 I HA 0.271 4.442 4.170 0.002 0.000 0.288 40 I C -0.315 175.775 176.117 -0.044 0.000 1.048 40 I CA -0.686 60.570 61.300 -0.073 0.000 1.062 40 I CB 2.309 40.236 38.000 -0.123 0.000 1.238 40 I HN 0.258 nan 8.210 nan 0.000 0.426 41 I N 5.025 125.594 120.570 -0.001 0.000 2.352 41 I HA 0.244 4.415 4.170 0.002 0.000 0.290 41 I C 0.999 177.094 176.117 -0.038 0.000 1.036 41 I CA -0.134 61.152 61.300 -0.024 0.000 1.336 41 I CB 1.019 39.018 38.000 -0.001 0.000 1.407 41 I HN 0.665 nan 8.210 nan 0.000 0.497 42 G N 4.410 113.180 108.800 -0.050 0.000 2.394 42 G HA2 0.286 4.247 3.960 0.002 0.000 0.298 42 G HA3 0.286 4.247 3.960 0.002 0.000 0.298 42 G C 1.028 175.880 174.900 -0.079 0.000 1.087 42 G CA -0.197 44.873 45.100 -0.050 0.000 1.035 42 G HN 0.916 nan 8.290 nan 0.000 0.420 43 G N 2.130 110.893 108.800 -0.062 0.000 2.476 43 G HA2 0.215 4.176 3.960 0.002 0.000 0.218 43 G HA3 0.215 4.176 3.960 0.002 0.000 0.218 43 G C 1.469 176.317 174.900 -0.087 0.000 1.164 43 G CA 0.947 46.005 45.100 -0.069 0.000 0.768 43 G HN 1.786 nan 8.290 nan 0.000 0.560 44 G N 0.514 109.282 108.800 -0.054 0.000 2.596 44 G HA2 -0.338 3.623 3.960 0.002 0.000 0.295 44 G HA3 -0.338 3.623 3.960 0.002 0.000 0.295 44 G C 0.580 175.479 174.900 -0.002 0.000 1.240 44 G CA 0.394 45.467 45.100 -0.044 0.000 0.985 44 G HN 0.513 nan 8.290 nan 0.000 0.555 45 N N 2.069 120.774 118.700 0.008 0.000 2.320 45 N HA 0.430 5.171 4.740 0.002 0.000 0.237 45 N C 0.657 176.255 175.510 0.147 0.000 1.129 45 N CA 0.648 53.769 53.050 0.118 0.000 0.854 45 N CB 0.694 39.273 38.487 0.154 0.000 1.083 45 N HN 0.908 nan 8.380 nan 0.000 0.504 46 A N 1.891 124.680 122.820 -0.052 0.000 2.354 46 A HA 0.474 4.795 4.320 0.002 0.000 0.269 46 A C -2.139 175.270 177.584 -0.292 0.000 1.109 46 A CA -1.017 50.896 52.037 -0.207 0.000 0.800 46 A CB 0.219 19.017 19.000 -0.338 0.000 1.045 46 A HN -0.028 nan 8.150 nan 0.000 0.489 47 P HA 0.104 nan 4.420 nan 0.000 0.272 47 P C 0.753 177.810 177.300 -0.404 0.000 1.240 47 P CA -0.407 62.169 63.100 -0.874 0.000 0.791 47 P CB 0.572 31.793 31.700 -0.799 0.000 0.978 48 K N 1.664 121.880 120.400 -0.307 0.000 2.044 48 K HA -0.228 4.093 4.320 0.002 0.000 0.210 48 K C 1.693 178.208 176.600 -0.143 0.000 1.049 48 K CA 1.799 57.991 56.287 -0.157 0.000 0.927 48 K CB -0.136 32.305 32.500 -0.099 0.000 0.713 48 K HN 0.542 nan 8.250 nan 0.000 0.443 49 E N 0.375 120.482 120.200 -0.155 0.000 2.208 49 E HA -0.115 4.236 4.350 0.002 0.000 0.193 49 E C 1.917 178.443 176.600 -0.124 0.000 0.988 49 E CA 0.997 57.326 56.400 -0.118 0.000 0.828 49 E CB -0.273 29.366 29.700 -0.101 0.000 0.763 49 E HN 0.175 nan 8.360 nan 0.000 0.478 50 V N 1.598 121.413 119.914 -0.165 0.000 2.323 50 V HA -0.181 3.940 4.120 0.002 0.000 0.244 50 V C 2.682 178.681 176.094 -0.159 0.000 1.041 50 V CA 1.375 63.575 62.300 -0.168 0.000 1.025 50 V CB -0.284 31.404 31.823 -0.224 0.000 0.656 50 V HN 0.107 nan 8.190 nan 0.000 0.451 51 V N 0.185 120.003 119.914 -0.160 0.000 2.407 51 V HA -0.270 3.851 4.120 0.002 0.000 0.248 51 V C 2.385 178.424 176.094 -0.090 0.000 1.055 51 V CA 2.251 64.475 62.300 -0.126 0.000 1.049 51 V CB -0.733 31.026 31.823 -0.107 0.000 0.662 51 V HN 0.559 nan 8.190 nan 0.000 0.455 52 K N 0.686 121.036 120.400 -0.083 0.000 2.057 52 K HA -0.150 4.171 4.320 0.002 0.000 0.207 52 K C 2.226 178.786 176.600 -0.066 0.000 1.049 52 K CA 1.478 57.729 56.287 -0.060 0.000 0.931 52 K CB -0.409 32.057 32.500 -0.056 0.000 0.714 52 K HN 0.400 nan 8.250 nan 0.000 0.440 53 A N 1.553 124.327 122.820 -0.077 0.000 1.986 53 A HA -0.223 4.098 4.320 0.002 0.000 0.220 53 A C 1.804 179.336 177.584 -0.087 0.000 1.171 53 A CA 1.897 53.889 52.037 -0.075 0.000 0.640 53 A CB -0.651 18.305 19.000 -0.073 0.000 0.811 53 A HN 0.400 nan 8.150 nan 0.000 0.451 54 N N -0.014 118.627 118.700 -0.098 0.000 2.135 54 N HA -0.052 4.689 4.740 0.002 0.000 0.186 54 N C 1.704 177.128 175.510 -0.144 0.000 1.027 54 N CA 1.467 54.448 53.050 -0.115 0.000 0.849 54 N CB -0.403 38.016 38.487 -0.114 0.000 1.002 54 N HN 0.560 nan 8.380 nan 0.000 0.425 55 I N 1.447 121.951 120.570 -0.111 0.000 2.208 55 I HA -0.255 3.916 4.170 0.002 0.000 0.245 55 I C 1.544 177.573 176.117 -0.147 0.000 1.097 55 I CA 1.135 62.365 61.300 -0.116 0.000 1.363 55 I CB -0.203 37.809 38.000 0.020 0.000 1.051 55 I HN 0.030 nan 8.210 nan 0.000 0.413 56 D N 0.761 121.102 120.400 -0.099 0.000 2.097 56 D HA -0.194 4.447 4.640 0.002 0.000 0.195 56 D C 2.068 178.298 176.300 -0.117 0.000 0.989 56 D CA 1.162 55.108 54.000 -0.090 0.000 0.827 56 D CB -0.167 40.595 40.800 -0.063 0.000 0.966 56 D HN 0.091 nan 8.370 nan 0.000 0.456 57 K N 1.184 121.509 120.400 -0.125 0.000 2.020 57 K HA -0.113 4.208 4.320 0.002 0.000 0.212 57 K C 2.143 178.641 176.600 -0.171 0.000 1.050 57 K CA 0.781 56.993 56.287 -0.126 0.000 0.929 57 K CB -0.757 31.675 32.500 -0.113 0.000 0.714 57 K HN 0.168 nan 8.250 nan 0.000 0.443 58 I N 0.301 120.714 120.570 -0.262 0.000 2.226 58 I HA -0.312 3.859 4.170 0.002 0.000 0.245 58 I C 1.704 177.622 176.117 -0.332 0.000 1.100 58 I CA 1.548 62.630 61.300 -0.363 0.000 1.374 58 I CB -0.036 37.585 38.000 -0.631 0.000 1.057 58 I HN 0.161 nan 8.210 nan 0.000 0.413 59 K N 0.464 120.677 120.400 -0.313 0.000 2.103 59 K HA -0.168 4.153 4.320 0.002 0.000 0.207 59 K C 2.043 178.577 176.600 -0.110 0.000 1.048 59 K CA 1.806 57.986 56.287 -0.177 0.000 0.930 59 K CB -0.277 32.163 32.500 -0.101 0.000 0.716 59 K HN 0.497 nan 8.250 nan 0.000 0.444 60 S N 0.550 116.187 115.700 -0.106 0.000 2.515 60 S HA -0.018 4.453 4.470 0.002 0.000 0.231 60 S C 1.714 176.270 174.600 -0.073 0.000 0.987 60 S CA 0.661 58.817 58.200 -0.075 0.000 0.936 60 S CB -0.215 62.945 63.200 -0.066 0.000 0.766 60 S HN 0.190 nan 8.310 nan 0.000 0.528 61 L N -0.034 121.131 121.223 -0.096 0.000 2.470 61 L HA 0.355 4.696 4.340 0.002 0.000 0.219 61 L C 1.064 177.891 176.870 -0.072 0.000 1.071 61 L CA 0.401 55.191 54.840 -0.082 0.000 0.850 61 L CB 0.412 42.413 42.059 -0.097 0.000 1.040 61 L HN 0.368 nan 8.230 nan 0.000 0.475 62 T N -2.209 112.296 114.554 -0.082 0.000 2.827 62 T HA 0.159 4.510 4.350 0.002 0.000 0.328 62 T C -1.095 173.581 174.700 -0.041 0.000 1.598 62 T CA -0.572 61.494 62.100 -0.057 0.000 1.043 62 T CB 1.508 70.343 68.868 -0.056 0.000 1.447 62 T HN -0.084 nan 8.240 nan 0.000 0.491 63 D N 0.977 121.368 120.400 -0.014 0.000 2.379 63 D HA 0.202 4.844 4.640 0.002 0.000 0.208 63 D C 0.314 176.636 176.300 0.037 0.000 1.065 63 D CA 0.076 54.084 54.000 0.014 0.000 0.848 63 D CB 0.388 41.191 40.800 0.005 0.000 0.949 63 D HN 0.254 nan 8.370 nan 0.000 0.509 64 K N 1.744 122.157 120.400 0.022 0.000 2.440 64 K HA 0.118 4.439 4.320 0.002 0.000 0.270 64 K C -2.307 174.346 176.600 0.088 0.000 0.980 64 K CA -0.806 55.497 56.287 0.026 0.000 0.953 64 K CB -0.202 32.297 32.500 -0.003 0.000 0.925 64 K HN -0.072 nan 8.250 nan 0.000 0.497 65 P HA 0.042 nan 4.420 nan 0.000 0.267 65 P C -1.014 176.360 177.300 0.124 0.000 1.200 65 P CA 0.161 63.283 63.100 0.037 0.000 0.772 65 P CB 0.245 31.923 31.700 -0.036 0.000 0.855 66 F N -1.155 118.725 119.950 -0.117 0.000 2.645 66 F HA 0.791 5.318 4.527 0.002 0.000 0.310 66 F C -0.284 175.412 175.800 -0.174 0.000 1.102 66 F CA -1.084 56.828 58.000 -0.147 0.000 0.952 66 F CB 0.979 39.904 39.000 -0.124 0.000 1.326 66 F HN 0.380 nan 8.300 nan 0.000 0.456 67 G N 0.696 109.405 108.800 -0.152 0.000 2.471 67 G HA2 0.640 4.602 3.960 0.002 0.000 0.332 67 G HA3 0.640 4.602 3.960 0.002 0.000 0.332 67 G C -1.946 172.894 174.900 -0.100 0.000 1.176 67 G CA -1.180 43.763 45.100 -0.262 0.000 0.949 67 G HN 0.718 nan 8.290 nan 0.000 0.488 68 V N 1.330 121.152 119.914 -0.154 0.000 2.531 68 V HA 0.335 4.456 4.120 0.002 0.000 0.301 68 V C -0.324 175.706 176.094 -0.107 0.000 1.034 68 V CA -1.222 61.034 62.300 -0.073 0.000 0.865 68 V CB 1.715 33.510 31.823 -0.046 0.000 0.995 68 V HN 0.797 nan 8.190 nan 0.000 0.424 69 N N 4.747 123.405 118.700 -0.070 0.000 2.444 69 N HA 0.425 5.166 4.740 0.002 0.000 0.271 69 N C -1.084 174.402 175.510 -0.039 0.000 1.069 69 N CA -0.308 52.708 53.050 -0.057 0.000 0.965 69 N CB 1.161 39.631 38.487 -0.029 0.000 1.092 69 N HN 0.635 nan 8.380 nan 0.000 0.476 70 I N 3.995 124.547 120.570 -0.030 0.000 2.328 70 I HA 0.195 4.366 4.170 0.002 0.000 0.287 70 I C 0.401 176.535 176.117 0.028 0.000 1.012 70 I CA -0.453 60.846 61.300 -0.002 0.000 1.195 70 I CB 1.501 39.506 38.000 0.009 0.000 1.350 70 I HN 0.374 nan 8.210 nan 0.000 0.464 71 M N 7.303 126.921 119.600 0.030 0.000 2.077 71 M HA 0.242 4.724 4.480 0.002 0.000 0.348 71 M C 0.273 176.605 176.300 0.053 0.000 1.252 71 M CA -0.178 55.150 55.300 0.047 0.000 1.096 71 M CB 1.043 33.667 32.600 0.040 0.000 1.568 71 M HN 0.624 nan 8.290 nan 0.000 0.456 72 L N 5.150 126.417 121.223 0.075 0.000 2.610 72 L HA -0.042 4.299 4.340 0.002 0.000 0.232 72 L C 1.349 178.258 176.870 0.065 0.000 1.149 72 L CA 0.535 55.433 54.840 0.096 0.000 0.872 72 L CB -0.309 41.832 42.059 0.137 0.000 0.992 72 L HN 0.680 nan 8.230 nan 0.000 0.447 73 L N -1.759 119.483 121.223 0.032 0.000 2.607 73 L HA 0.137 4.478 4.340 0.002 0.000 0.228 73 L C 1.264 178.129 176.870 -0.008 0.000 1.123 73 L CA -0.160 54.680 54.840 0.001 0.000 0.890 73 L CB 0.069 42.105 42.059 -0.038 0.000 1.103 73 L HN 0.076 nan 8.230 nan 0.000 0.468 74 S N 1.055 116.760 115.700 0.008 0.000 2.562 74 S HA 0.120 4.591 4.470 0.002 0.000 0.281 74 S C -1.043 173.507 174.600 -0.083 0.000 1.333 74 S CA -1.157 57.044 58.200 0.001 0.000 1.052 74 S CB 0.813 64.049 63.200 0.061 0.000 0.884 74 S HN 0.035 nan 8.310 nan 0.000 0.506 75 P HA -0.015 nan 4.420 nan 0.000 0.222 75 P C 0.188 177.161 177.300 -0.545 0.000 1.147 75 P CA 1.143 63.956 63.100 -0.478 0.000 0.790 75 P CB -0.080 31.151 31.700 -0.782 0.000 0.780 76 F N -1.657 118.289 119.950 -0.007 0.000 2.684 76 F HA 0.155 4.683 4.527 0.002 0.000 0.298 76 F C 2.020 177.800 175.800 -0.033 0.000 1.120 76 F CA -0.359 57.630 58.000 -0.019 0.000 1.332 76 F CB -0.862 38.121 39.000 -0.029 0.000 0.986 76 F HN -0.335 nan 8.300 nan 0.000 0.524 77 V N 0.304 120.256 119.914 0.063 0.000 2.282 77 V HA -0.288 3.833 4.120 0.002 0.000 0.249 77 V C 2.342 178.399 176.094 -0.061 0.000 1.057 77 V CA 2.063 64.368 62.300 0.008 0.000 1.032 77 V CB -0.197 31.643 31.823 0.028 0.000 0.645 77 V HN 0.339 nan 8.190 nan 0.000 0.447 78 E N -0.480 119.710 120.200 -0.016 0.000 2.150 78 E HA -0.202 4.149 4.350 0.002 0.000 0.193 78 E C 1.973 178.553 176.600 -0.034 0.000 0.985 78 E CA 1.177 57.555 56.400 -0.037 0.000 0.814 78 E CB -0.394 29.326 29.700 0.033 0.000 0.752 78 E HN 0.620 nan 8.360 nan 0.000 0.466 79 D N 0.542 120.956 120.400 0.024 0.000 2.144 79 D HA -0.085 4.556 4.640 0.002 0.000 0.199 79 D C 2.039 178.335 176.300 -0.008 0.000 0.984 79 D CA 0.694 54.709 54.000 0.026 0.000 0.834 79 D CB -0.043 40.803 40.800 0.077 0.000 0.955 79 D HN 0.225 nan 8.370 nan 0.000 0.465 80 I N 0.059 120.621 120.570 -0.013 0.000 2.584 80 I HA -0.151 4.020 4.170 0.002 0.000 0.255 80 I C 2.382 178.475 176.117 -0.039 0.000 1.145 80 I CA 0.192 61.476 61.300 -0.026 0.000 1.462 80 I CB 0.040 38.031 38.000 -0.016 0.000 1.102 80 I HN -0.171 nan 8.210 nan 0.000 0.433 81 V N 1.172 121.019 119.914 -0.113 0.000 2.252 81 V HA -0.341 3.780 4.120 0.002 0.000 0.249 81 V C 2.110 178.165 176.094 -0.065 0.000 1.056 81 V CA 2.215 64.425 62.300 -0.150 0.000 1.022 81 V CB -0.704 30.828 31.823 -0.485 0.000 0.641 81 V HN 0.414 nan 8.190 nan 0.000 0.445 82 D N -0.249 120.112 120.400 -0.065 0.000 2.123 82 D HA -0.175 4.466 4.640 0.002 0.000 0.196 82 D C 1.936 178.230 176.300 -0.009 0.000 0.992 82 D CA 1.289 55.270 54.000 -0.032 0.000 0.833 82 D CB -0.377 40.409 40.800 -0.023 0.000 0.954 82 D HN 0.375 nan 8.370 nan 0.000 0.455 83 L N 0.890 122.108 121.223 -0.009 0.000 2.027 83 L HA -0.128 4.213 4.340 0.002 0.000 0.206 83 L C 2.399 179.274 176.870 0.009 0.000 1.074 83 L CA 1.207 56.044 54.840 -0.005 0.000 0.745 83 L CB -0.533 41.517 42.059 -0.016 0.000 0.898 83 L HN 0.060 nan 8.230 nan 0.000 0.433 84 V N -2.455 117.471 119.914 0.020 0.000 2.427 84 V HA -0.225 3.896 4.120 0.002 0.000 0.248 84 V C 2.389 178.496 176.094 0.021 0.000 1.051 84 V CA 1.936 64.245 62.300 0.015 0.000 1.048 84 V CB -0.975 30.849 31.823 0.002 0.000 0.666 84 V HN 0.426 nan 8.190 nan 0.000 0.456 85 I N 0.632 121.234 120.570 0.053 0.000 2.202 85 I HA -0.194 3.977 4.170 0.002 0.000 0.242 85 I C 2.882 179.011 176.117 0.020 0.000 1.091 85 I CA 2.185 63.513 61.300 0.047 0.000 1.368 85 I CB -0.469 37.561 38.000 0.050 0.000 1.058 85 I HN 0.341 nan 8.210 nan 0.000 0.410 86 E N 0.411 120.619 120.200 0.013 0.000 2.077 86 E HA -0.206 4.145 4.350 0.002 0.000 0.193 86 E C 1.908 178.513 176.600 0.009 0.000 0.989 86 E CA 0.919 57.324 56.400 0.007 0.000 0.800 86 E CB 0.008 29.709 29.700 0.002 0.000 0.746 86 E HN 0.367 nan 8.360 nan 0.000 0.452 87 E N -0.557 119.651 120.200 0.014 0.000 2.481 87 E HA -0.003 4.348 4.350 0.002 0.000 0.195 87 E C 0.838 177.455 176.600 0.029 0.000 1.047 87 E CA 0.610 57.026 56.400 0.027 0.000 0.867 87 E CB 0.783 30.510 29.700 0.044 0.000 0.858 87 E HN 0.373 nan 8.360 nan 0.000 0.513 88 G N 1.266 110.069 108.800 0.004 0.000 2.165 88 G HA2 -0.248 3.713 3.960 0.002 0.000 0.226 88 G HA3 -0.248 3.713 3.960 0.002 0.000 0.226 88 G C 0.275 175.130 174.900 -0.074 0.000 1.035 88 G CA 0.264 45.354 45.100 -0.017 0.000 0.744 88 G HN 0.122 nan 8.290 nan 0.000 0.501 89 V N 0.004 119.849 119.914 -0.115 0.000 2.555 89 V HA 0.252 4.373 4.120 0.002 0.000 0.286 89 V C 1.575 177.505 176.094 -0.274 0.000 1.044 89 V CA 0.877 63.003 62.300 -0.290 0.000 1.026 89 V CB 1.480 33.139 31.823 -0.273 0.000 0.981 89 V HN 0.437 nan 8.190 nan 0.000 0.480 90 K N 2.642 122.823 120.400 -0.364 0.000 2.284 90 K HA 0.206 4.527 4.320 0.002 0.000 0.198 90 K C -0.123 176.325 176.600 -0.254 0.000 1.048 90 K CA 0.459 56.595 56.287 -0.250 0.000 0.987 90 K CB 0.643 33.012 32.500 -0.218 0.000 0.800 90 K HN 0.561 nan 8.250 nan 0.000 0.486 91 V N 1.542 121.250 119.914 -0.343 0.000 2.540 91 V HA 0.355 4.476 4.120 0.002 0.000 0.302 91 V C -0.622 175.265 176.094 -0.345 0.000 1.035 91 V CA -1.024 61.089 62.300 -0.312 0.000 0.873 91 V CB 2.004 33.636 31.823 -0.319 0.000 0.992 91 V HN -0.268 nan 8.190 nan 0.000 0.428 92 V N 3.586 123.287 119.914 -0.356 0.000 2.483 92 V HA 0.573 4.694 4.120 0.002 0.000 0.297 92 V C 0.311 176.233 176.094 -0.287 0.000 1.027 92 V CA -0.307 61.761 62.300 -0.387 0.000 0.855 92 V CB 2.375 33.789 31.823 -0.682 0.000 0.995 92 V HN 1.085 nan 8.190 nan 0.000 0.424 93 T N 1.211 115.643 114.554 -0.204 0.000 2.928 93 T HA 0.775 5.126 4.350 0.002 0.000 0.284 93 T C -0.097 174.556 174.700 -0.078 0.000 1.008 93 T CA -0.407 61.626 62.100 -0.112 0.000 1.057 93 T CB 1.743 70.576 68.868 -0.059 0.000 1.018 93 T HN 0.827 nan 8.240 nan 0.000 0.493 94 T N -1.112 113.430 114.554 -0.020 0.000 2.893 94 T HA 0.797 5.148 4.350 0.002 0.000 0.293 94 T C -0.097 174.635 174.700 0.053 0.000 1.027 94 T CA -0.689 61.426 62.100 0.026 0.000 0.988 94 T CB 1.584 70.493 68.868 0.069 0.000 1.043 94 T HN 1.184 nan 8.240 nan 0.000 0.461 95 G N -0.288 108.554 108.800 0.070 0.000 2.672 95 G HA2 0.730 4.691 3.960 0.002 0.000 0.292 95 G HA3 0.730 4.691 3.960 0.002 0.000 0.292 95 G C 0.228 175.197 174.900 0.115 0.000 1.375 95 G CA -0.448 44.706 45.100 0.090 0.000 0.890 95 G HN 1.965 nan 8.290 nan 0.000 0.476 96 A N -1.414 121.502 122.820 0.159 0.000 2.869 96 A HA 0.416 4.737 4.320 0.002 0.000 0.280 96 A C 1.312 178.979 177.584 0.140 0.000 1.458 96 A CA 1.972 54.137 52.037 0.214 0.000 0.776 96 A CB -1.418 17.685 19.000 0.171 0.000 1.028 96 A HN 2.906 nan 8.150 nan 0.000 0.547 97 G N -1.255 107.617 108.800 0.120 0.000 2.324 97 G HA2 0.452 4.414 3.960 0.002 0.000 0.293 97 G HA3 0.452 4.414 3.960 0.002 0.000 0.293 97 G C -1.080 173.871 174.900 0.085 0.000 1.297 97 G CA -0.056 45.102 45.100 0.096 0.000 0.853 97 G HN 0.907 nan 8.290 nan 0.000 0.535 98 N N 1.371 120.111 118.700 0.066 0.000 2.408 98 N HA 0.399 5.140 4.740 0.002 0.000 0.257 98 N C -1.433 174.118 175.510 0.067 0.000 1.064 98 N CA -1.578 51.504 53.050 0.053 0.000 0.952 98 N CB 1.918 40.418 38.487 0.022 0.000 1.093 98 N HN 0.233 nan 8.380 nan 0.000 0.490 99 P HA 0.036 nan 4.420 nan 0.000 0.255 99 P C 1.123 178.474 177.300 0.085 0.000 1.248 99 P CA 0.070 63.279 63.100 0.182 0.000 0.807 99 P CB 0.501 32.341 31.700 0.233 0.000 1.150 100 S N 2.415 118.119 115.700 0.006 0.000 2.381 100 S HA -0.219 4.252 4.470 0.002 0.000 0.230 100 S C 1.907 176.438 174.600 -0.115 0.000 1.052 100 S CA 2.042 60.224 58.200 -0.031 0.000 1.068 100 S CB -0.705 62.474 63.200 -0.035 0.000 0.918 100 S HN 0.363 nan 8.310 nan 0.000 0.448 101 K N -0.594 119.640 120.400 -0.276 0.000 2.360 101 K HA -0.123 4.198 4.320 0.002 0.000 0.201 101 K C 1.049 177.361 176.600 -0.481 0.000 1.046 101 K CA 1.490 57.525 56.287 -0.420 0.000 0.945 101 K CB -0.454 31.706 32.500 -0.567 0.000 0.750 101 K HN 0.650 nan 8.250 nan 0.000 0.464 102 Y N -0.329 119.895 120.300 -0.127 0.000 2.444 102 Y HA 0.150 4.701 4.550 0.002 0.000 0.249 102 Y C 2.194 177.898 175.900 -0.327 0.000 1.134 102 Y CA -0.503 57.394 58.100 -0.339 0.000 1.261 102 Y CB 0.202 38.366 38.460 -0.494 0.000 1.143 102 Y HN -0.057 nan 8.280 nan 0.000 0.523 103 M N 0.928 120.542 119.600 0.024 0.000 2.080 103 M HA -0.199 4.282 4.480 0.002 0.000 0.260 103 M C 1.790 178.089 176.300 -0.001 0.000 1.068 103 M CA 1.919 57.250 55.300 0.051 0.000 1.109 103 M CB -0.065 32.564 32.600 0.048 0.000 1.342 103 M HN 0.012 nan 8.290 nan 0.000 0.405 104 E N -0.465 119.742 120.200 0.013 0.000 2.107 104 E HA -0.168 4.183 4.350 0.002 0.000 0.191 104 E C 2.237 178.857 176.600 0.033 0.000 0.982 104 E CA 0.985 57.418 56.400 0.055 0.000 0.809 104 E CB -0.593 29.127 29.700 0.032 0.000 0.756 104 E HN 0.578 nan 8.360 nan 0.000 0.459 105 R N -0.183 120.285 120.500 -0.053 0.000 2.081 105 R HA -0.130 4.211 4.340 0.002 0.000 0.235 105 R C 2.225 178.496 176.300 -0.047 0.000 1.131 105 R CA 1.103 57.149 56.100 -0.090 0.000 0.960 105 R CB -0.193 29.998 30.300 -0.181 0.000 0.856 105 R HN 0.056 nan 8.270 nan 0.000 0.436 106 F N 0.020 119.956 119.950 -0.024 0.000 2.095 106 F HA -0.170 4.359 4.527 0.002 0.000 0.298 106 F C 2.208 177.991 175.800 -0.029 0.000 1.104 106 F CA 1.673 59.629 58.000 -0.075 0.000 1.232 106 F CB -1.000 37.897 39.000 -0.170 0.000 0.987 106 F HN 0.209 nan 8.300 nan 0.000 0.475 107 H N -0.966 118.227 119.070 0.205 0.000 2.389 107 H HA -0.090 4.467 4.556 0.002 0.000 0.299 107 H C 2.035 177.404 175.328 0.068 0.000 1.081 107 H CA 0.893 57.006 56.048 0.108 0.000 1.345 107 H CB 0.117 29.928 29.762 0.082 0.000 1.393 107 H HN 0.084 nan 8.280 nan 0.000 0.520 108 E N 0.612 120.917 120.200 0.176 0.000 2.204 108 E HA -0.082 4.270 4.350 0.002 0.000 0.195 108 E C 1.929 178.578 176.600 0.083 0.000 0.990 108 E CA 0.722 57.181 56.400 0.098 0.000 0.821 108 E CB -0.049 29.688 29.700 0.061 0.000 0.750 108 E HN 0.466 nan 8.360 nan 0.000 0.477 109 A N -0.094 122.788 122.820 0.102 0.000 2.278 109 A HA 0.316 4.637 4.320 0.002 0.000 0.212 109 A C 1.605 179.235 177.584 0.076 0.000 1.213 109 A CA 0.824 52.911 52.037 0.083 0.000 0.840 109 A CB -0.248 18.811 19.000 0.098 0.000 0.866 109 A HN 0.229 nan 8.150 nan 0.000 0.489 110 G N -0.586 108.271 108.800 0.094 0.000 2.168 110 G HA2 -0.254 3.707 3.960 0.002 0.000 0.257 110 G HA3 -0.254 3.707 3.960 0.002 0.000 0.257 110 G C 0.142 175.081 174.900 0.066 0.000 0.997 110 G CA 0.506 45.650 45.100 0.073 0.000 0.708 110 G HN 0.497 nan 8.290 nan 0.000 0.520 111 I N 0.428 121.053 120.570 0.091 0.000 2.519 111 I HA 0.350 4.522 4.170 0.002 0.000 0.287 111 I C 0.942 177.076 176.117 0.028 0.000 1.047 111 I CA -0.715 60.590 61.300 0.008 0.000 1.381 111 I CB 1.050 39.025 38.000 -0.042 0.000 1.417 111 I HN -0.015 nan 8.210 nan 0.000 0.540 112 I N 6.416 126.954 120.570 -0.054 0.000 2.337 112 I HA 0.154 4.325 4.170 0.002 0.000 0.291 112 I C -0.456 175.590 176.117 -0.119 0.000 1.046 112 I CA -0.340 60.946 61.300 -0.023 0.000 1.324 112 I CB 0.887 38.862 38.000 -0.042 0.000 1.409 112 I HN 0.174 nan 8.210 nan 0.000 0.494 113 V N 8.055 127.926 119.914 -0.071 0.000 2.370 113 V HA 0.407 4.528 4.120 0.002 0.000 0.283 113 V C 0.159 176.223 176.094 -0.050 0.000 1.023 113 V CA -0.403 61.800 62.300 -0.162 0.000 0.857 113 V CB 1.391 33.084 31.823 -0.218 0.000 0.985 113 V HN 0.491 nan 8.190 nan 0.000 0.443 114 I N 6.748 127.279 120.570 -0.064 0.000 2.595 114 I HA 0.327 4.498 4.170 0.002 0.000 0.275 114 I C -2.567 173.558 176.117 0.013 0.000 1.092 114 I CA -1.718 59.587 61.300 0.008 0.000 1.145 114 I CB 1.753 39.790 38.000 0.062 0.000 1.276 114 I HN 0.419 nan 8.210 nan 0.000 0.497 115 P HA 0.083 nan 4.420 nan 0.000 0.272 115 P C -0.241 177.086 177.300 0.045 0.000 1.230 115 P CA -0.160 62.962 63.100 0.037 0.000 0.788 115 P CB 0.842 32.570 31.700 0.047 0.000 0.949 116 V N 2.796 122.739 119.914 0.049 0.000 2.461 116 V HA 0.272 4.393 4.120 0.002 0.000 0.275 116 V C 0.463 176.580 176.094 0.038 0.000 1.047 116 V CA -0.322 62.006 62.300 0.047 0.000 0.955 116 V CB 1.014 32.869 31.823 0.054 0.000 0.988 116 V HN 0.373 nan 8.190 nan 0.000 0.471 117 V N 3.862 123.791 119.914 0.026 0.000 2.495 117 V HA 0.640 4.761 4.120 0.002 0.000 0.298 117 V C -2.017 174.082 176.094 0.008 0.000 1.031 117 V CA -1.732 60.579 62.300 0.019 0.000 0.871 117 V CB 1.889 33.721 31.823 0.015 0.000 0.988 117 V HN 0.683 nan 8.190 nan 0.000 0.432 118 P HA 0.229 nan 4.420 nan 0.000 0.267 118 P C 0.222 177.519 177.300 -0.005 0.000 1.289 118 P CA 0.463 63.559 63.100 -0.006 0.000 0.866 118 P CB 0.532 32.225 31.700 -0.012 0.000 1.309 119 S N -2.506 113.194 115.700 -0.000 0.000 2.625 119 S HA 0.343 4.814 4.470 0.002 0.000 0.271 119 S C 0.634 175.234 174.600 0.000 0.000 1.161 119 S CA -0.616 57.583 58.200 -0.001 0.000 0.820 119 S CB 1.277 64.478 63.200 0.002 0.000 1.137 119 S HN -0.260 nan 8.310 nan 0.000 0.470 120 V N 1.342 121.255 119.914 -0.001 0.000 2.427 120 V HA -0.034 4.087 4.120 0.002 0.000 0.248 120 V C 2.931 179.026 176.094 0.002 0.000 1.051 120 V CA 2.432 64.731 62.300 -0.001 0.000 1.048 120 V CB -1.368 30.453 31.823 -0.003 0.000 0.666 120 V HN 1.006 nan 8.190 nan 0.000 0.456 121 A N -0.492 122.330 122.820 0.003 0.000 1.902 121 A HA -0.168 4.153 4.320 0.002 0.000 0.217 121 A C 2.106 179.695 177.584 0.008 0.000 1.181 121 A CA 1.775 53.815 52.037 0.005 0.000 0.623 121 A CB -0.471 18.532 19.000 0.005 0.000 0.818 121 A HN 0.445 nan 8.150 nan 0.000 0.443 122 L N -0.737 120.492 121.223 0.010 0.000 2.156 122 L HA 0.006 4.347 4.340 0.002 0.000 0.208 122 L C 2.901 179.781 176.870 0.016 0.000 1.095 122 L CA 1.370 56.218 54.840 0.015 0.000 0.770 122 L CB -0.497 41.572 42.059 0.017 0.000 0.914 122 L HN 0.378 nan 8.230 nan 0.000 0.439 123 A N -0.525 122.302 122.820 0.012 0.000 1.883 123 A HA -0.254 4.067 4.320 0.002 0.000 0.217 123 A C 2.352 179.944 177.584 0.013 0.000 1.186 123 A CA 1.918 53.962 52.037 0.011 0.000 0.624 123 A CB -0.372 18.630 19.000 0.004 0.000 0.822 123 A HN 0.350 nan 8.150 nan 0.000 0.444 124 K N -1.026 119.380 120.400 0.010 0.000 2.025 124 K HA -0.122 4.199 4.320 0.002 0.000 0.207 124 K C 2.348 178.957 176.600 0.015 0.000 1.049 124 K CA 1.451 57.744 56.287 0.011 0.000 0.933 124 K CB -0.163 32.342 32.500 0.007 0.000 0.714 124 K HN 0.401 nan 8.250 nan 0.000 0.438 125 R N 0.814 121.323 120.500 0.015 0.000 2.096 125 R HA -0.146 4.195 4.340 0.002 0.000 0.240 125 R C 2.123 178.439 176.300 0.027 0.000 1.139 125 R CA 1.731 57.842 56.100 0.018 0.000 0.952 125 R CB -0.171 30.138 30.300 0.016 0.000 0.854 125 R HN 0.068 nan 8.270 nan 0.000 0.436 126 M N 0.606 120.224 119.600 0.030 0.000 2.108 126 M HA -0.153 4.328 4.480 0.002 0.000 0.261 126 M C 2.178 178.507 176.300 0.048 0.000 1.066 126 M CA 1.862 57.187 55.300 0.042 0.000 1.107 126 M CB -1.150 31.475 32.600 0.041 0.000 1.356 126 M HN 0.396 nan 8.290 nan 0.000 0.406 127 E N 1.252 121.473 120.200 0.036 0.000 2.051 127 E HA -0.262 4.089 4.350 0.002 0.000 0.192 127 E C 1.884 178.505 176.600 0.035 0.000 0.991 127 E CA 1.864 58.285 56.400 0.034 0.000 0.799 127 E CB -0.039 29.673 29.700 0.021 0.000 0.748 127 E HN 0.621 nan 8.360 nan 0.000 0.449 128 K N 1.090 121.507 120.400 0.029 0.000 2.283 128 K HA -0.105 4.217 4.320 0.002 0.000 0.202 128 K C 1.983 178.604 176.600 0.035 0.000 1.048 128 K CA 1.607 57.909 56.287 0.026 0.000 0.948 128 K CB -0.525 31.986 32.500 0.018 0.000 0.742 128 K HN 0.416 nan 8.250 nan 0.000 0.458 129 I N -3.634 116.965 120.570 0.049 0.000 3.875 129 I HA 0.462 4.633 4.170 0.002 0.000 0.329 129 I C 0.873 177.059 176.117 0.114 0.000 1.295 129 I CA 0.129 61.468 61.300 0.066 0.000 1.129 129 I CB 0.500 38.534 38.000 0.056 0.000 1.008 129 I HN 0.302 nan 8.210 nan 0.000 0.413 130 G N 1.196 110.063 108.800 0.112 0.000 2.201 130 G HA2 -0.193 3.768 3.960 0.002 0.000 0.212 130 G HA3 -0.193 3.768 3.960 0.002 0.000 0.212 130 G C 0.562 175.616 174.900 0.257 0.000 0.994 130 G CA -0.201 44.993 45.100 0.157 0.000 0.644 130 G HN 0.912 nan 8.290 nan 0.000 0.508 131 A N 0.419 123.360 122.820 0.202 0.000 2.584 131 A HA 0.422 4.743 4.320 0.002 0.000 0.239 131 A C 1.030 178.691 177.584 0.129 0.000 1.043 131 A CA 1.505 53.642 52.037 0.166 0.000 0.756 131 A CB 0.026 19.081 19.000 0.092 0.000 0.963 131 A HN 0.419 nan 8.150 nan 0.000 0.511 132 D N 0.832 121.315 120.400 0.137 0.000 2.277 132 D HA 0.387 5.028 4.640 0.002 0.000 0.208 132 D C 0.649 176.983 176.300 0.058 0.000 0.962 132 D CA 1.727 55.779 54.000 0.088 0.000 0.865 132 D CB 0.156 41.014 40.800 0.097 0.000 0.939 132 D HN 0.879 nan 8.370 nan 0.000 0.510 133 A N -0.545 122.310 122.820 0.058 0.000 2.515 133 A HA 0.590 4.911 4.320 0.002 0.000 0.292 133 A C -1.648 175.961 177.584 0.043 0.000 1.065 133 A CA -0.776 51.287 52.037 0.044 0.000 0.641 133 A CB 0.696 19.728 19.000 0.054 0.000 1.306 133 A HN 0.174 nan 8.150 nan 0.000 0.441 134 V N -1.953 117.977 119.914 0.028 0.000 3.078 134 V HA 0.865 4.986 4.120 0.002 0.000 0.311 134 V C -0.818 175.286 176.094 0.017 0.000 1.138 134 V CA -0.777 61.539 62.300 0.027 0.000 1.007 134 V CB 1.745 33.578 31.823 0.016 0.000 1.045 134 V HN 0.832 nan 8.190 nan 0.000 0.432 135 I N 2.154 122.740 120.570 0.027 0.000 2.389 135 I HA 0.720 4.892 4.170 0.002 0.000 0.288 135 I C 0.408 176.528 176.117 0.004 0.000 0.999 135 I CA -0.675 60.635 61.300 0.017 0.000 1.129 135 I CB 1.827 39.865 38.000 0.064 0.000 1.288 135 I HN 0.921 nan 8.210 nan 0.000 0.444 136 A N 6.007 128.815 122.820 -0.019 0.000 2.294 136 A HA 0.350 4.671 4.320 0.002 0.000 0.316 136 A C -0.094 177.481 177.584 -0.014 0.000 1.359 136 A CA -0.336 51.690 52.037 -0.018 0.000 0.956 136 A CB 0.148 19.129 19.000 -0.031 0.000 1.155 136 A HN 0.745 nan 8.150 nan 0.000 0.544 137 E N 3.045 123.243 120.200 -0.003 0.000 2.115 137 E HA 0.439 4.790 4.350 0.002 0.000 0.282 137 E C 0.603 177.197 176.600 -0.010 0.000 0.987 137 E CA -0.418 55.982 56.400 0.000 0.000 0.797 137 E CB 0.909 30.616 29.700 0.011 0.000 1.086 137 E HN 0.748 nan 8.360 nan 0.000 0.397 138 G N 3.193 111.988 108.800 -0.008 0.000 2.544 138 G HA2 0.124 4.085 3.960 0.002 0.000 0.242 138 G HA3 0.124 4.085 3.960 0.002 0.000 0.242 138 G C 0.894 175.787 174.900 -0.012 0.000 1.247 138 G CA -0.344 44.749 45.100 -0.011 0.000 0.840 138 G HN 0.768 nan 8.290 nan 0.000 0.578 139 M N 0.478 120.068 119.600 -0.017 0.000 2.435 139 M HA -0.065 4.416 4.480 0.002 0.000 0.262 139 M C 1.859 178.154 176.300 -0.009 0.000 1.065 139 M CA 2.024 57.312 55.300 -0.020 0.000 1.076 139 M CB -0.395 32.194 32.600 -0.020 0.000 1.403 139 M HN 0.581 nan 8.290 nan 0.000 0.454 140 E N 1.476 121.675 120.200 -0.002 0.000 2.409 140 E HA 0.097 4.448 4.350 0.002 0.000 0.198 140 E C 0.722 177.329 176.600 0.012 0.000 1.024 140 E CA 0.701 57.103 56.400 0.004 0.000 0.861 140 E CB -0.758 28.945 29.700 0.004 0.000 0.788 140 E HN 0.640 nan 8.360 nan 0.000 0.521 141 A N 1.584 124.413 122.820 0.014 0.000 2.448 141 A HA 0.420 4.741 4.320 0.002 0.000 0.239 141 A C 0.830 178.435 177.584 0.036 0.000 1.080 141 A CA 0.286 52.341 52.037 0.029 0.000 0.779 141 A CB 0.133 19.152 19.000 0.032 0.000 1.026 141 A HN 0.268 nan 8.150 nan 0.000 0.499 142 G N -0.984 107.850 108.800 0.056 0.000 2.569 142 G HA2 0.592 4.553 3.960 0.002 0.000 0.249 142 G HA3 0.592 4.553 3.960 0.002 0.000 0.249 142 G C 0.774 175.721 174.900 0.079 0.000 1.216 142 G CA 0.573 45.715 45.100 0.069 0.000 0.845 142 G HN 2.305 nan 8.290 nan 0.000 0.568 143 G N -0.008 108.844 108.800 0.086 0.000 2.542 143 G HA2 -0.154 3.807 3.960 0.002 0.000 0.235 143 G HA3 -0.154 3.807 3.960 0.002 0.000 0.235 143 G C 0.061 175.032 174.900 0.117 0.000 1.286 143 G CA 0.409 45.575 45.100 0.110 0.000 0.904 143 G HN 1.591 nan 8.290 nan 0.000 0.577 144 H N 1.380 120.476 119.070 0.043 0.000 3.086 144 H HA 0.530 5.087 4.556 0.002 0.000 0.265 144 H C 1.090 176.439 175.328 0.034 0.000 1.092 144 H CA 0.305 56.374 56.048 0.036 0.000 1.487 144 H CB -0.549 29.239 29.762 0.042 0.000 1.514 144 H HN 0.726 nan 8.280 nan 0.000 0.497 145 I N 2.308 122.719 120.570 -0.265 0.000 2.607 145 I HA 0.703 4.874 4.170 0.002 0.000 0.305 145 I C 0.712 176.671 176.117 -0.264 0.000 0.995 145 I CA -1.057 60.114 61.300 -0.216 0.000 1.148 145 I CB 1.959 39.911 38.000 -0.080 0.000 1.323 145 I HN 0.588 nan 8.210 nan 0.000 0.461 146 G N 3.091 111.791 108.800 -0.166 0.000 2.582 146 G HA2 0.348 4.309 3.960 0.002 0.000 0.232 146 G HA3 0.348 4.309 3.960 0.002 0.000 0.232 146 G C 0.275 175.139 174.900 -0.061 0.000 1.458 146 G CA -0.477 44.558 45.100 -0.108 0.000 1.062 146 G HN 0.777 nan 8.290 nan 0.000 0.566 147 K N -1.515 118.863 120.400 -0.036 0.000 2.367 147 K HA 0.294 4.615 4.320 0.002 0.000 0.198 147 K C 0.727 177.318 176.600 -0.015 0.000 1.132 147 K CA -0.163 56.112 56.287 -0.020 0.000 0.941 147 K CB 0.155 32.648 32.500 -0.012 0.000 1.052 147 K HN 0.164 nan 8.250 nan 0.000 0.507 148 L N 2.705 123.919 121.223 -0.016 0.000 2.397 148 L HA 0.085 4.426 4.340 0.002 0.000 0.271 148 L C 0.857 177.719 176.870 -0.013 0.000 1.148 148 L CA -0.421 54.411 54.840 -0.012 0.000 0.825 148 L CB 0.771 42.823 42.059 -0.012 0.000 1.117 148 L HN 0.246 nan 8.230 nan 0.000 0.456 149 T N -1.681 112.867 114.554 -0.010 0.000 2.788 149 T HA 0.090 4.441 4.350 0.002 0.000 0.287 149 T C 1.165 175.858 174.700 -0.012 0.000 1.007 149 T CA -0.455 61.639 62.100 -0.009 0.000 1.005 149 T CB 1.166 70.030 68.868 -0.006 0.000 1.012 149 T HN 0.637 nan 8.240 nan 0.000 0.530 150 T N 1.579 116.126 114.554 -0.011 0.000 2.708 150 T HA -0.115 4.236 4.350 0.002 0.000 0.266 150 T C 2.167 176.856 174.700 -0.018 0.000 1.037 150 T CA 1.208 63.298 62.100 -0.016 0.000 1.146 150 T CB -0.340 68.520 68.868 -0.013 0.000 0.865 150 T HN 0.453 nan 8.240 nan 0.000 0.435 151 M N 1.694 121.286 119.600 -0.013 0.000 2.088 151 M HA -0.151 4.330 4.480 0.002 0.000 0.256 151 M C 2.744 179.034 176.300 -0.016 0.000 1.071 151 M CA 2.329 57.621 55.300 -0.013 0.000 1.097 151 M CB -1.718 30.878 32.600 -0.008 0.000 1.315 151 M HN 0.540 nan 8.290 nan 0.000 0.406 152 T N -2.273 112.273 114.554 -0.013 0.000 2.976 152 T HA -0.008 4.343 4.350 0.002 0.000 0.257 152 T C 1.789 176.480 174.700 -0.015 0.000 1.051 152 T CA 0.593 62.686 62.100 -0.012 0.000 1.141 152 T CB -0.449 68.413 68.868 -0.009 0.000 0.881 152 T HN 0.219 nan 8.240 nan 0.000 0.461 153 L N 1.650 122.863 121.223 -0.017 0.000 2.044 153 L HA 0.182 4.524 4.340 0.002 0.000 0.205 153 L C 2.618 179.473 176.870 -0.026 0.000 1.075 153 L CA 1.289 56.117 54.840 -0.019 0.000 0.747 153 L CB -0.772 41.277 42.059 -0.018 0.000 0.903 153 L HN 0.149 nan 8.230 nan 0.000 0.435 154 V N -0.003 119.892 119.914 -0.033 0.000 2.255 154 V HA -0.329 3.792 4.120 0.002 0.000 0.247 154 V C 2.789 178.856 176.094 -0.044 0.000 1.051 154 V CA 2.160 64.431 62.300 -0.047 0.000 1.018 154 V CB -0.785 31.002 31.823 -0.060 0.000 0.641 154 V HN 0.473 nan 8.190 nan 0.000 0.445 155 R N 0.026 120.504 120.500 -0.037 0.000 2.091 155 R HA -0.182 4.159 4.340 0.002 0.000 0.238 155 R C 2.302 178.586 176.300 -0.026 0.000 1.136 155 R CA 1.881 57.962 56.100 -0.032 0.000 0.959 155 R CB -0.448 29.837 30.300 -0.026 0.000 0.856 155 R HN 0.623 nan 8.270 nan 0.000 0.437 156 Q N -1.105 118.682 119.800 -0.022 0.000 2.187 156 Q HA -0.020 4.321 4.340 0.002 0.000 0.199 156 Q C 2.011 178.001 176.000 -0.017 0.000 0.957 156 Q CA 1.224 57.017 55.803 -0.017 0.000 0.857 156 Q CB 0.261 28.992 28.738 -0.012 0.000 0.929 156 Q HN 0.169 nan 8.270 nan 0.000 0.453 157 V N 0.797 120.699 119.914 -0.021 0.000 2.270 157 V HA -0.272 3.849 4.120 0.002 0.000 0.245 157 V C 2.265 178.344 176.094 -0.025 0.000 1.043 157 V CA 1.889 64.176 62.300 -0.021 0.000 1.014 157 V CB -0.942 30.868 31.823 -0.023 0.000 0.645 157 V HN 0.400 nan 8.190 nan 0.000 0.447 158 A N -0.281 122.518 122.820 -0.035 0.000 1.917 158 A HA -0.277 4.045 4.320 0.002 0.000 0.219 158 A C 2.371 179.939 177.584 -0.027 0.000 1.182 158 A CA 2.751 54.765 52.037 -0.039 0.000 0.633 158 A CB -1.044 17.925 19.000 -0.051 0.000 0.819 158 A HN 0.530 nan 8.150 nan 0.000 0.448 159 T N -0.072 114.468 114.554 -0.023 0.000 2.821 159 T HA 0.073 4.424 4.350 0.002 0.000 0.267 159 T C 2.178 176.870 174.700 -0.013 0.000 1.046 159 T CA 1.408 63.498 62.100 -0.017 0.000 1.139 159 T CB -0.338 68.522 68.868 -0.015 0.000 0.871 159 T HN 0.602 nan 8.240 nan 0.000 0.454 160 A N 1.432 124.245 122.820 -0.012 0.000 1.929 160 A HA 0.248 4.569 4.320 0.002 0.000 0.216 160 A C 1.242 178.823 177.584 -0.006 0.000 1.176 160 A CA 0.497 52.530 52.037 -0.007 0.000 0.628 160 A CB -0.532 18.465 19.000 -0.006 0.000 0.816 160 A HN 0.691 nan 8.150 nan 0.000 0.444 161 I N -4.674 115.891 120.570 -0.008 0.000 2.648 161 I HA 0.557 4.728 4.170 0.002 0.000 0.304 161 I C 0.520 176.633 176.117 -0.007 0.000 1.009 161 I CA -0.553 60.743 61.300 -0.005 0.000 1.114 161 I CB 2.062 40.061 38.000 -0.003 0.000 1.293 161 I HN -0.123 nan 8.210 nan 0.000 0.449 162 S N 3.767 119.465 115.700 -0.004 0.000 2.478 162 S HA 0.222 4.693 4.470 0.002 0.000 0.222 162 S C 0.899 175.497 174.600 -0.004 0.000 1.008 162 S CA -0.159 58.038 58.200 -0.004 0.000 0.928 162 S CB -0.395 62.804 63.200 -0.002 0.000 0.781 162 S HN 0.651 nan 8.310 nan 0.000 0.518 163 I N 0.833 121.402 120.570 -0.001 0.000 2.836 163 I HA 0.293 4.464 4.170 0.002 0.000 0.285 163 I C -2.874 173.238 176.117 -0.009 0.000 1.174 163 I CA -2.225 59.076 61.300 0.001 0.000 1.405 163 I CB -0.205 37.802 38.000 0.012 0.000 1.385 163 I HN -0.165 nan 8.210 nan 0.000 0.594 164 P HA 0.187 nan 4.420 nan 0.000 0.271 164 P C -0.641 176.632 177.300 -0.045 0.000 1.216 164 P CA -0.158 62.924 63.100 -0.030 0.000 0.771 164 P CB 1.012 32.700 31.700 -0.020 0.000 0.864 165 V N 4.495 124.360 119.914 -0.082 0.000 2.732 165 V HA 0.447 4.568 4.120 0.002 0.000 0.310 165 V C 0.354 176.346 176.094 -0.171 0.000 1.053 165 V CA -0.522 61.718 62.300 -0.099 0.000 0.957 165 V CB 1.584 33.354 31.823 -0.089 0.000 1.018 165 V HN 0.348 nan 8.190 nan 0.000 0.452 166 I N 2.554 123.025 120.570 -0.166 0.000 2.466 166 I HA 0.643 4.814 4.170 0.002 0.000 0.289 166 I C 0.213 176.222 176.117 -0.180 0.000 1.026 166 I CA -0.437 60.714 61.300 -0.249 0.000 1.078 166 I CB 1.879 39.701 38.000 -0.296 0.000 1.249 166 I HN 0.676 nan 8.210 nan 0.000 0.429 167 A N 5.116 127.814 122.820 -0.204 0.000 2.328 167 A HA 0.867 5.188 4.320 0.002 0.000 0.284 167 A C -0.174 177.364 177.584 -0.078 0.000 1.160 167 A CA -0.233 51.728 52.037 -0.126 0.000 0.818 167 A CB 0.505 19.425 19.000 -0.132 0.000 1.087 167 A HN 0.816 nan 8.150 nan 0.000 0.504 168 A N 1.655 124.455 122.820 -0.034 0.000 2.422 168 A HA 0.879 5.200 4.320 0.002 0.000 0.302 168 A C 0.122 177.712 177.584 0.011 0.000 1.041 168 A CA -0.054 51.987 52.037 0.007 0.000 0.708 168 A CB 1.148 20.167 19.000 0.031 0.000 1.257 168 A HN 2.757 nan 8.150 nan 0.000 0.414 169 G N 0.314 109.129 108.800 0.026 0.000 3.353 169 G HA2 0.517 4.479 3.960 0.002 0.000 0.682 169 G HA3 0.517 4.479 3.960 0.002 0.000 0.682 169 G C 0.969 175.879 174.900 0.016 0.000 1.192 169 G CA 0.659 45.773 45.100 0.023 0.000 1.111 169 G HN 2.803 nan 8.290 nan 0.000 0.493 170 G N -0.028 108.784 108.800 0.021 0.000 2.141 170 G HA2 -0.114 3.847 3.960 0.002 0.000 0.242 170 G HA3 -0.114 3.847 3.960 0.002 0.000 0.242 170 G C 0.316 175.224 174.900 0.013 0.000 0.982 170 G CA 0.459 45.568 45.100 0.015 0.000 0.662 170 G HN 1.591 nan 8.290 nan 0.000 0.527 171 I N 0.525 121.106 120.570 0.019 0.000 2.321 171 I HA 0.626 4.797 4.170 0.002 0.000 0.291 171 I C 0.896 177.015 176.117 0.004 0.000 0.998 171 I CA 0.168 61.478 61.300 0.016 0.000 1.227 171 I CB 1.815 39.832 38.000 0.028 0.000 1.368 171 I HN 0.202 nan 8.210 nan 0.000 0.466 172 A N 4.277 127.091 122.820 -0.011 0.000 2.671 172 A HA 0.355 4.676 4.320 0.002 0.000 0.265 172 A C -0.286 177.271 177.584 -0.045 0.000 1.148 172 A CA -0.114 51.900 52.037 -0.039 0.000 0.977 172 A CB -0.062 18.919 19.000 -0.031 0.000 1.242 172 A HN 0.721 nan 8.150 nan 0.000 0.591 173 D N -3.910 116.475 120.400 -0.026 0.000 2.768 173 D HA 0.403 5.044 4.640 0.002 0.000 0.327 173 D C 1.078 177.371 176.300 -0.012 0.000 1.302 173 D CA 0.237 54.223 54.000 -0.023 0.000 0.897 173 D CB 0.218 41.006 40.800 -0.019 0.000 1.420 173 D HN -0.028 nan 8.370 nan 0.000 0.494 174 G N -0.504 108.287 108.800 -0.016 0.000 2.402 174 G HA2 -0.214 3.747 3.960 0.002 0.000 0.216 174 G HA3 -0.214 3.747 3.960 0.002 0.000 0.216 174 G C 1.038 175.926 174.900 -0.021 0.000 1.162 174 G CA 0.977 46.061 45.100 -0.026 0.000 0.777 174 G HN 0.510 nan 8.290 nan 0.000 0.539 175 E N 0.371 120.563 120.200 -0.014 0.000 2.058 175 E HA -0.015 4.336 4.350 0.002 0.000 0.194 175 E C 2.696 179.299 176.600 0.005 0.000 0.997 175 E CA 1.151 57.547 56.400 -0.007 0.000 0.801 175 E CB -0.670 29.028 29.700 -0.002 0.000 0.746 175 E HN 0.330 nan 8.360 nan 0.000 0.450 176 G N 0.454 109.258 108.800 0.008 0.000 2.422 176 G HA2 -0.242 3.719 3.960 0.002 0.000 0.218 176 G HA3 -0.242 3.719 3.960 0.002 0.000 0.218 176 G C 1.653 176.574 174.900 0.035 0.000 1.146 176 G CA 0.948 46.058 45.100 0.016 0.000 0.769 176 G HN 0.389 nan 8.290 nan 0.000 0.547 177 A N 1.180 124.027 122.820 0.046 0.000 1.873 177 A HA 0.338 4.659 4.320 0.002 0.000 0.215 177 A C 2.827 180.516 177.584 0.175 0.000 1.186 177 A CA 2.124 54.223 52.037 0.104 0.000 0.616 177 A CB -0.828 18.230 19.000 0.097 0.000 0.823 177 A HN 0.769 nan 8.150 nan 0.000 0.442 178 A N -0.007 122.863 122.820 0.082 0.000 1.940 178 A HA 0.126 4.447 4.320 0.002 0.000 0.219 178 A C 2.489 180.132 177.584 0.097 0.000 1.176 178 A CA 2.124 54.199 52.037 0.064 0.000 0.631 178 A CB -1.036 17.939 19.000 -0.040 0.000 0.814 178 A HN 1.097 nan 8.150 nan 0.000 0.446 179 A N -0.370 122.483 122.820 0.055 0.000 1.917 179 A HA 0.024 4.345 4.320 0.002 0.000 0.219 179 A C 2.445 180.052 177.584 0.038 0.000 1.182 179 A CA 2.124 54.180 52.037 0.032 0.000 0.633 179 A CB -1.495 17.514 19.000 0.015 0.000 0.819 179 A HN 0.809 nan 8.150 nan 0.000 0.448 180 G N -1.485 107.346 108.800 0.052 0.000 2.442 180 G HA2 -0.199 3.762 3.960 0.002 0.000 0.219 180 G HA3 -0.199 3.762 3.960 0.002 0.000 0.219 180 G C 1.348 176.204 174.900 -0.075 0.000 1.141 180 G CA 1.120 46.209 45.100 -0.018 0.000 0.763 180 G HN 0.443 nan 8.290 nan 0.000 0.554 181 F N 0.475 120.392 119.950 -0.055 0.000 2.186 181 F HA 0.036 4.563 4.527 0.001 0.000 0.299 181 F C 2.892 178.655 175.800 -0.062 0.000 1.090 181 F CA 0.954 58.919 58.000 -0.058 0.000 1.307 181 F CB -0.045 38.919 39.000 -0.060 0.000 1.019 181 F HN 0.015 nan 8.300 nan 0.000 0.489 182 M N -0.575 119.080 119.600 0.092 0.000 2.175 182 M HA -0.129 4.352 4.480 0.002 0.000 0.264 182 M C 2.160 178.447 176.300 -0.022 0.000 1.063 182 M CA 1.399 56.705 55.300 0.009 0.000 1.119 182 M CB -1.318 31.265 32.600 -0.028 0.000 1.377 182 M HN 0.178 nan 8.290 nan 0.000 0.415 183 L N -0.184 121.021 121.223 -0.030 0.000 2.633 183 L HA -0.045 4.296 4.340 0.002 0.000 0.235 183 L C 1.387 178.222 176.870 -0.059 0.000 1.163 183 L CA 0.668 55.481 54.840 -0.045 0.000 0.859 183 L CB -0.782 41.249 42.059 -0.047 0.000 0.973 183 L HN 0.653 nan 8.230 nan 0.000 0.451 184 G N -1.093 107.667 108.800 -0.065 0.000 2.184 184 G HA2 -0.174 3.787 3.960 0.002 0.000 0.206 184 G HA3 -0.174 3.787 3.960 0.002 0.000 0.206 184 G C 0.306 175.130 174.900 -0.127 0.000 0.995 184 G CA -0.164 44.893 45.100 -0.072 0.000 0.651 184 G HN 0.467 nan 8.290 nan 0.000 0.511 185 A N -0.137 122.552 122.820 -0.218 0.000 2.287 185 A HA 0.779 5.100 4.320 0.002 0.000 0.273 185 A C 0.784 178.029 177.584 -0.564 0.000 1.091 185 A CA 0.647 52.471 52.037 -0.357 0.000 0.817 185 A CB 0.500 19.255 19.000 -0.408 0.000 1.069 185 A HN 0.376 nan 8.150 nan 0.000 0.492 186 E N -0.772 119.110 120.200 -0.530 0.000 2.601 186 E HA 0.449 4.800 4.350 0.002 0.000 0.219 186 E C -0.237 176.104 176.600 -0.431 0.000 0.964 186 E CA 0.477 56.637 56.400 -0.400 0.000 1.050 186 E CB 0.944 30.578 29.700 -0.111 0.000 1.068 186 E HN 0.786 nan 8.360 nan 0.000 0.496 187 A N 0.730 123.157 122.820 -0.656 0.000 2.608 187 A HA 0.571 4.892 4.320 0.002 0.000 0.292 187 A C -1.097 176.203 177.584 -0.474 0.000 1.066 187 A CA -0.796 50.967 52.037 -0.456 0.000 0.676 187 A CB 1.201 19.906 19.000 -0.491 0.000 1.277 187 A HN 0.102 nan 8.150 nan 0.000 0.413 188 V N -1.015 118.749 119.914 -0.251 0.000 2.769 188 V HA 0.868 4.989 4.120 0.002 0.000 0.312 188 V C -0.427 175.592 176.094 -0.125 0.000 1.058 188 V CA -0.614 61.597 62.300 -0.148 0.000 0.952 188 V CB 1.458 33.296 31.823 0.025 0.000 1.019 188 V HN 1.131 nan 8.190 nan 0.000 0.445 189 Q N 2.287 122.066 119.800 -0.036 0.000 2.325 189 Q HA 0.727 5.068 4.340 0.002 0.000 0.270 189 Q C -1.824 174.269 176.000 0.154 0.000 1.020 189 Q CA -0.556 55.312 55.803 0.109 0.000 0.785 189 Q CB 2.146 30.962 28.738 0.129 0.000 1.259 189 Q HN 0.829 nan 8.270 nan 0.000 0.452 190 V N 3.871 123.940 119.914 0.259 0.000 2.495 190 V HA 0.645 4.766 4.120 0.002 0.000 0.298 190 V C 0.408 176.711 176.094 0.349 0.000 1.031 190 V CA 0.004 62.465 62.300 0.269 0.000 0.871 190 V CB 1.355 33.333 31.823 0.258 0.000 0.988 190 V HN 1.007 nan 8.190 nan 0.000 0.432 191 G N 1.970 110.908 108.800 0.230 0.000 2.531 191 G HA2 0.039 4.000 3.960 0.002 0.000 0.210 191 G HA3 0.039 4.000 3.960 0.002 0.000 0.210 191 G C 1.265 176.281 174.900 0.194 0.000 1.547 191 G CA 1.025 46.255 45.100 0.216 0.000 0.740 191 G HN 0.541 nan 8.290 nan 0.000 0.611 192 T N 0.695 115.330 114.554 0.135 0.000 2.653 192 T HA -0.232 4.119 4.350 0.002 0.000 0.267 192 T C 2.302 177.056 174.700 0.089 0.000 1.037 192 T CA 1.930 64.098 62.100 0.115 0.000 1.159 192 T CB -0.185 68.729 68.868 0.077 0.000 0.859 192 T HN 0.234 nan 8.240 nan 0.000 0.449 193 R N -0.364 120.150 120.500 0.023 0.000 2.075 193 R HA -0.010 4.331 4.340 0.002 0.000 0.232 193 R C 2.217 178.469 176.300 -0.081 0.000 1.126 193 R CA 1.343 57.397 56.100 -0.076 0.000 0.963 193 R CB -0.417 29.762 30.300 -0.201 0.000 0.858 193 R HN 0.424 nan 8.270 nan 0.000 0.435 194 F N 0.164 120.154 119.950 0.066 0.000 2.333 194 F HA -0.188 4.341 4.527 0.003 0.000 0.300 194 F C 2.175 178.009 175.800 0.056 0.000 1.083 194 F CA 0.597 58.634 58.000 0.061 0.000 1.395 194 F CB 0.013 39.051 39.000 0.064 0.000 1.056 194 F HN -0.117 nan 8.300 nan 0.000 0.529 195 V N -0.166 119.876 119.914 0.214 0.000 2.469 195 V HA -0.262 3.859 4.120 0.002 0.000 0.251 195 V C 2.222 178.395 176.094 0.131 0.000 1.064 195 V CA 1.770 64.164 62.300 0.157 0.000 1.066 195 V CB -0.833 31.102 31.823 0.186 0.000 0.667 195 V HN 0.409 nan 8.190 nan 0.000 0.461 196 V N -1.455 118.527 119.914 0.114 0.000 3.623 196 V HA 0.459 4.580 4.120 0.002 0.000 0.271 196 V C 1.213 177.351 176.094 0.073 0.000 1.248 196 V CA 0.028 62.379 62.300 0.085 0.000 1.156 196 V CB -1.072 30.787 31.823 0.061 0.000 0.870 196 V HN 0.327 nan 8.190 nan 0.000 0.453 197 A N 1.131 124.012 122.820 0.103 0.000 2.547 197 A HA 0.206 4.527 4.320 0.002 0.000 0.233 197 A C 1.557 179.189 177.584 0.081 0.000 1.067 197 A CA 0.237 52.343 52.037 0.115 0.000 0.763 197 A CB 0.155 19.285 19.000 0.218 0.000 1.007 197 A HN 0.368 nan 8.150 nan 0.000 0.506 198 K N 1.011 121.452 120.400 0.067 0.000 2.097 198 K HA -0.137 4.184 4.320 0.002 0.000 0.206 198 K C 1.362 177.983 176.600 0.036 0.000 1.049 198 K CA 2.014 58.326 56.287 0.043 0.000 0.933 198 K CB -0.117 32.404 32.500 0.036 0.000 0.717 198 K HN 0.807 nan 8.250 nan 0.000 0.442 199 E N 0.679 120.907 120.200 0.047 0.000 2.435 199 E HA -0.016 4.335 4.350 0.002 0.000 0.195 199 E C 0.539 177.153 176.600 0.024 0.000 1.029 199 E CA -0.058 56.359 56.400 0.029 0.000 0.865 199 E CB 0.242 29.959 29.700 0.027 0.000 0.833 199 E HN 0.039 nan 8.360 nan 0.000 0.510 200 S N 0.682 116.407 115.700 0.042 0.000 2.562 200 S HA 0.058 4.529 4.470 0.002 0.000 0.281 200 S C 0.684 175.290 174.600 0.009 0.000 1.333 200 S CA -0.445 57.775 58.200 0.034 0.000 1.052 200 S CB 0.401 63.638 63.200 0.061 0.000 0.884 200 S HN 0.087 nan 8.310 nan 0.000 0.506 201 N N 2.441 121.140 118.700 -0.002 0.000 2.230 201 N HA 0.210 4.951 4.740 0.002 0.000 0.202 201 N C 0.112 175.607 175.510 -0.024 0.000 1.119 201 N CA 0.169 53.212 53.050 -0.012 0.000 0.851 201 N CB 0.155 38.640 38.487 -0.003 0.000 0.990 201 N HN 0.712 nan 8.380 nan 0.000 0.497 202 A N 0.692 123.485 122.820 -0.045 0.000 2.567 202 A HA -0.056 4.265 4.320 0.002 0.000 0.240 202 A C 0.215 177.800 177.584 0.002 0.000 1.053 202 A CA 0.042 52.019 52.037 -0.099 0.000 0.755 202 A CB -0.459 18.427 19.000 -0.190 0.000 0.978 202 A HN 0.460 nan 8.150 nan 0.000 0.507 203 H N 3.297 122.340 119.070 -0.045 0.000 3.038 203 H HA 0.100 4.657 4.556 0.001 0.000 0.338 203 H C -1.595 173.773 175.328 0.065 0.000 1.041 203 H CA -0.048 56.007 56.048 0.012 0.000 1.394 203 H CB 0.632 30.406 29.762 0.021 0.000 1.357 203 H HN 0.400 nan 8.280 nan 0.000 0.600 204 P HA -0.236 nan 4.420 nan 0.000 0.218 204 P C 0.803 178.200 177.300 0.163 0.000 1.150 204 P CA 1.558 64.647 63.100 -0.019 0.000 0.841 204 P CB 0.259 31.878 31.700 -0.137 0.000 0.784 205 N N -2.022 116.917 118.700 0.398 0.000 2.188 205 N HA -0.168 4.573 4.740 0.002 0.000 0.184 205 N C 1.664 177.294 175.510 0.200 0.000 1.018 205 N CA 1.056 54.270 53.050 0.272 0.000 0.858 205 N CB -1.122 37.503 38.487 0.231 0.000 0.989 205 N HN 0.283 nan 8.380 nan 0.000 0.426 206 Y N 1.655 122.028 120.300 0.121 0.000 2.200 206 Y HA -0.109 4.443 4.550 0.003 0.000 0.290 206 Y C 2.102 178.036 175.900 0.057 0.000 1.137 206 Y CA 1.459 59.600 58.100 0.069 0.000 1.163 206 Y CB 0.159 38.663 38.460 0.072 0.000 0.988 206 Y HN -0.038 nan 8.280 nan 0.000 0.518 207 K N 0.004 120.582 120.400 0.296 0.000 2.026 207 K HA -0.243 4.078 4.320 0.002 0.000 0.208 207 K C 2.093 178.754 176.600 0.100 0.000 1.048 207 K CA 1.734 58.130 56.287 0.182 0.000 0.929 207 K CB -0.244 32.330 32.500 0.122 0.000 0.713 207 K HN 0.374 nan 8.250 nan 0.000 0.439 208 E N 0.947 121.197 120.200 0.083 0.000 2.204 208 E HA -0.187 4.165 4.350 0.002 0.000 0.195 208 E C 1.818 178.429 176.600 0.019 0.000 0.990 208 E CA 0.879 57.307 56.400 0.046 0.000 0.821 208 E CB 0.276 30.004 29.700 0.046 0.000 0.750 208 E HN 0.080 nan 8.360 nan 0.000 0.477 209 K N 0.596 120.996 120.400 -0.000 0.000 2.032 209 K HA -0.137 4.184 4.320 0.002 0.000 0.209 209 K C 2.170 178.739 176.600 -0.051 0.000 1.048 209 K CA 0.984 57.238 56.287 -0.055 0.000 0.927 209 K CB -0.365 32.050 32.500 -0.143 0.000 0.712 209 K HN 0.275 nan 8.250 nan 0.000 0.441 210 I N 1.064 121.614 120.570 -0.034 0.000 2.226 210 I HA -0.282 3.889 4.170 0.002 0.000 0.245 210 I C 2.237 178.356 176.117 0.003 0.000 1.100 210 I CA 0.966 62.260 61.300 -0.009 0.000 1.374 210 I CB -0.231 37.794 38.000 0.042 0.000 1.057 210 I HN 0.068 nan 8.210 nan 0.000 0.413 211 L N 0.265 121.496 121.223 0.014 0.000 2.131 211 L HA -0.188 4.153 4.340 0.002 0.000 0.210 211 L C 2.294 179.166 176.870 0.004 0.000 1.092 211 L CA 1.405 56.253 54.840 0.012 0.000 0.759 211 L CB -0.483 41.587 42.059 0.019 0.000 0.903 211 L HN 0.197 nan 8.230 nan 0.000 0.435 212 K N 0.049 120.449 120.400 -0.001 0.000 2.356 212 K HA 0.179 4.500 4.320 0.002 0.000 0.195 212 K C 0.874 177.469 176.600 -0.009 0.000 1.037 212 K CA 0.008 56.292 56.287 -0.004 0.000 1.014 212 K CB 0.263 32.760 32.500 -0.005 0.000 0.815 212 K HN 0.175 nan 8.250 nan 0.000 0.507 213 A N 2.101 124.913 122.820 -0.013 0.000 2.531 213 A HA 0.072 4.393 4.320 0.002 0.000 0.236 213 A C 0.011 177.589 177.584 -0.010 0.000 1.062 213 A CA 0.216 52.243 52.037 -0.016 0.000 0.760 213 A CB 0.204 19.190 19.000 -0.023 0.000 0.995 213 A HN 0.227 nan 8.150 nan 0.000 0.501 214 R N 0.554 121.048 120.500 -0.010 0.000 2.608 214 R HA 0.233 4.574 4.340 0.002 0.000 0.255 214 R C 0.850 177.146 176.300 -0.006 0.000 1.086 214 R CA -0.180 55.916 56.100 -0.007 0.000 1.125 214 R CB 0.397 30.693 30.300 -0.006 0.000 1.193 214 R HN 0.885 nan 8.270 nan 0.000 0.553 215 D N 1.265 121.663 120.400 -0.004 0.000 2.158 215 D HA -0.195 4.446 4.640 0.002 0.000 0.197 215 D C 1.452 177.750 176.300 -0.003 0.000 0.995 215 D CA 1.687 55.686 54.000 -0.003 0.000 0.846 215 D CB -0.267 40.532 40.800 -0.001 0.000 0.941 215 D HN 0.643 nan 8.370 nan 0.000 0.456 216 I N -2.953 117.615 120.570 -0.004 0.000 3.793 216 I HA 0.161 4.332 4.170 0.002 0.000 0.315 216 I C 0.632 176.745 176.117 -0.007 0.000 1.275 216 I CA 0.042 61.340 61.300 -0.004 0.000 1.214 216 I CB 0.005 38.004 38.000 -0.002 0.000 1.018 216 I HN -0.376 nan 8.210 nan 0.000 0.439 217 D N 2.265 122.659 120.400 -0.010 0.000 2.378 217 D HA -0.042 4.599 4.640 0.002 0.000 0.222 217 D C 1.268 177.556 176.300 -0.020 0.000 0.980 217 D CA 1.041 55.032 54.000 -0.016 0.000 0.907 217 D CB 0.047 40.835 40.800 -0.020 0.000 0.899 217 D HN 0.582 nan 8.370 nan 0.000 0.527 218 T N -3.194 111.350 114.554 -0.016 0.000 2.902 218 T HA 0.534 4.885 4.350 0.002 0.000 0.280 218 T C 0.174 174.866 174.700 -0.012 0.000 0.992 218 T CA -0.627 61.463 62.100 -0.017 0.000 1.015 218 T CB 2.386 71.247 68.868 -0.012 0.000 1.044 218 T HN -0.141 nan 8.240 nan 0.000 0.520 219 T N 0.517 115.062 114.554 -0.015 0.000 2.883 219 T HA 0.583 4.934 4.350 0.002 0.000 0.301 219 T C -1.203 173.491 174.700 -0.010 0.000 1.158 219 T CA -0.872 61.222 62.100 -0.009 0.000 1.007 219 T CB 0.940 69.804 68.868 -0.007 0.000 1.186 219 T HN 0.666 nan 8.240 nan 0.000 0.499 220 I N 3.249 123.818 120.570 -0.002 0.000 2.315 220 I HA 0.422 4.594 4.170 0.002 0.000 0.291 220 I C 0.396 176.514 176.117 0.002 0.000 1.006 220 I CA -0.331 60.969 61.300 -0.000 0.000 1.265 220 I CB 1.609 39.615 38.000 0.010 0.000 1.387 220 I HN 0.451 nan 8.210 nan 0.000 0.475 221 S N 4.025 119.708 115.700 -0.027 0.000 2.739 221 S HA 0.701 5.173 4.470 0.002 0.000 0.306 221 S C 0.626 175.213 174.600 -0.021 0.000 1.115 221 S CA -0.109 58.062 58.200 -0.047 0.000 0.985 221 S CB 1.753 64.840 63.200 -0.188 0.000 1.133 221 S HN 0.895 nan 8.310 nan 0.000 0.541 222 A N 0.363 123.216 122.820 0.056 0.000 2.832 222 A HA -0.210 4.111 4.320 0.002 0.000 0.280 222 A C 0.338 178.029 177.584 0.178 0.000 1.464 222 A CA 0.977 53.128 52.037 0.190 0.000 0.804 222 A CB -2.388 16.628 19.000 0.026 0.000 1.020 222 A HN 0.703 nan 8.150 nan 0.000 0.563 229 V N 2.712 122.662 119.914 0.059 0.000 2.668 229 V HA 0.553 4.674 4.120 0.002 0.000 0.304 229 V C 0.166 176.264 176.094 0.007 0.000 1.071 229 V CA -0.587 61.743 62.300 0.049 0.000 0.894 229 V CB 1.992 33.833 31.823 0.031 0.000 1.008 229 V HN 0.943 nan 8.190 nan 0.000 0.425 230 R N 3.123 123.632 120.500 0.016 0.000 2.265 230 R HA 0.777 5.118 4.340 0.002 0.000 0.314 230 R C -0.378 175.924 176.300 0.003 0.000 1.053 230 R CA 0.154 56.257 56.100 0.004 0.000 0.931 230 R CB 1.148 31.453 30.300 0.009 0.000 1.024 230 R HN 0.928 nan 8.270 nan 0.000 0.457 231 A N 4.695 127.504 122.820 -0.018 0.000 2.594 231 A HA 0.442 4.763 4.320 0.002 0.000 0.291 231 A C -0.842 176.713 177.584 -0.048 0.000 1.105 231 A CA -0.888 51.129 52.037 -0.034 0.000 0.694 231 A CB 1.018 19.986 19.000 -0.052 0.000 1.291 231 A HN 0.733 nan 8.150 nan 0.000 0.410 232 I N 1.718 122.243 120.570 -0.076 0.000 2.556 232 I HA 0.070 4.241 4.170 0.002 0.000 0.284 232 I C 0.450 176.524 176.117 -0.071 0.000 1.114 232 I CA 0.044 61.298 61.300 -0.078 0.000 1.418 232 I CB 0.784 38.718 38.000 -0.110 0.000 1.394 232 I HN 0.557 nan 8.210 nan 0.000 0.552 233 K N 6.365 126.736 120.400 -0.049 0.000 2.511 233 K HA -0.005 4.316 4.320 0.002 0.000 0.280 233 K C -0.251 176.324 176.600 -0.041 0.000 1.008 233 K CA 0.256 56.521 56.287 -0.038 0.000 1.050 233 K CB 0.089 32.574 32.500 -0.024 0.000 0.889 233 K HN 0.666 nan 8.250 nan 0.000 0.484 234 N N 0.608 119.287 118.700 -0.035 0.000 3.364 234 N HA -0.040 4.701 4.740 0.002 0.000 0.294 234 N C 0.293 175.792 175.510 -0.018 0.000 1.562 234 N CA -0.710 52.321 53.050 -0.032 0.000 0.862 234 N CB 0.243 38.702 38.487 -0.046 0.000 1.691 234 N HN 0.284 nan 8.380 nan 0.000 0.572 235 Q N -0.374 119.416 119.800 -0.016 0.000 2.135 235 Q HA 0.000 4.342 4.340 0.002 0.000 0.204 235 Q C 1.623 177.626 176.000 0.004 0.000 0.981 235 Q CA 1.806 57.605 55.803 -0.007 0.000 0.856 235 Q CB -0.581 28.151 28.738 -0.011 0.000 0.902 235 Q HN 0.602 nan 8.270 nan 0.000 0.425 236 L N -0.031 121.195 121.223 0.005 0.000 2.046 236 L HA -0.146 4.196 4.340 0.002 0.000 0.208 236 L C 2.207 179.116 176.870 0.065 0.000 1.077 236 L CA 2.586 57.447 54.840 0.035 0.000 0.747 236 L CB -1.133 40.935 42.059 0.016 0.000 0.896 236 L HN 0.524 nan 8.230 nan 0.000 0.432 237 T N -3.233 111.330 114.554 0.014 0.000 2.857 237 T HA -0.150 4.201 4.350 0.002 0.000 0.266 237 T C 2.007 176.741 174.700 0.056 0.000 1.048 237 T CA 1.093 63.201 62.100 0.012 0.000 1.139 237 T CB -0.475 68.378 68.868 -0.025 0.000 0.874 237 T HN 0.395 nan 8.240 nan 0.000 0.455 238 R N 1.218 121.740 120.500 0.035 0.000 2.075 238 R HA -0.015 4.326 4.340 0.002 0.000 0.232 238 R C 2.238 178.559 176.300 0.034 0.000 1.126 238 R CA 1.509 57.628 56.100 0.032 0.000 0.963 238 R CB -0.421 29.886 30.300 0.013 0.000 0.858 238 R HN 0.386 nan 8.270 nan 0.000 0.435 239 D N 0.486 120.904 120.400 0.030 0.000 2.092 239 D HA -0.171 4.470 4.640 0.002 0.000 0.193 239 D C 1.618 177.893 176.300 -0.042 0.000 0.994 239 D CA 1.231 55.226 54.000 -0.009 0.000 0.828 239 D CB -0.320 40.469 40.800 -0.018 0.000 0.963 239 D HN 0.050 nan 8.370 nan 0.000 0.450 240 F N 1.261 121.121 119.950 -0.151 0.000 2.095 240 F HA -0.153 4.375 4.527 0.002 0.000 0.298 240 F C 2.450 178.190 175.800 -0.099 0.000 1.104 240 F CA 1.541 59.408 58.000 -0.222 0.000 1.232 240 F CB -0.004 38.895 39.000 -0.170 0.000 0.987 240 F HN -0.041 nan 8.300 nan 0.000 0.475 241 E N -0.135 120.166 120.200 0.168 0.000 2.077 241 E HA -0.225 4.126 4.350 0.002 0.000 0.193 241 E C 2.248 178.894 176.600 0.076 0.000 0.989 241 E CA 0.953 57.427 56.400 0.124 0.000 0.800 241 E CB -0.158 29.596 29.700 0.089 0.000 0.746 241 E HN 0.234 nan 8.360 nan 0.000 0.452 242 L N 0.677 121.921 121.223 0.036 0.000 2.056 242 L HA -0.051 4.290 4.340 0.002 0.000 0.207 242 L C 2.360 179.240 176.870 0.018 0.000 1.078 242 L CA 1.878 56.729 54.840 0.019 0.000 0.749 242 L CB -1.267 40.792 42.059 -0.000 0.000 0.901 242 L HN 0.177 nan 8.230 nan 0.000 0.433 243 A N -1.456 121.348 122.820 -0.026 0.000 2.167 243 A HA -0.143 4.178 4.320 0.002 0.000 0.214 243 A C 2.147 179.866 177.584 0.224 0.000 1.151 243 A CA 0.952 52.998 52.037 0.015 0.000 0.735 243 A CB -0.259 18.613 19.000 -0.213 0.000 0.802 243 A HN 0.423 nan 8.150 nan 0.000 0.467 244 E N 0.081 120.396 120.200 0.191 0.000 2.112 244 E HA -0.047 4.304 4.350 0.002 0.000 0.190 244 E C 1.960 178.634 176.600 0.123 0.000 0.979 244 E CA 0.990 57.528 56.400 0.230 0.000 0.814 244 E CB 0.017 29.851 29.700 0.225 0.000 0.762 244 E HN 0.520 nan 8.360 nan 0.000 0.460 245 K N 0.499 120.952 120.400 0.088 0.000 2.062 245 K HA -0.115 4.206 4.320 0.002 0.000 0.205 245 K C 1.585 178.213 176.600 0.046 0.000 1.051 245 K CA 1.298 57.619 56.287 0.056 0.000 0.941 245 K CB -0.062 32.464 32.500 0.043 0.000 0.719 245 K HN 0.176 nan 8.250 nan 0.000 0.440 246 D N 1.204 121.634 120.400 0.049 0.000 2.095 246 D HA -0.126 4.515 4.640 0.002 0.000 0.192 246 D C 1.129 177.450 176.300 0.034 0.000 0.990 246 D CA 1.120 55.143 54.000 0.038 0.000 0.836 246 D CB -0.361 40.463 40.800 0.040 0.000 0.979 246 D HN 0.161 nan 8.370 nan 0.000 0.447 259 E N 0.679 120.969 120.200 0.151 0.000 2.460 259 E HA 0.008 4.359 4.350 0.002 0.000 0.200 259 E C 1.752 178.400 176.600 0.080 0.000 1.011 259 E CA 0.264 56.745 56.400 0.135 0.000 0.912 259 E CB -0.036 29.739 29.700 0.124 0.000 0.953 259 E HN 0.548 nan 8.360 nan 0.000 0.494 260 Q N 0.459 120.283 119.800 0.039 0.000 2.096 260 Q HA -0.145 4.196 4.340 0.002 0.000 0.204 260 Q C 1.929 177.939 176.000 0.016 0.000 0.982 260 Q CA 1.377 57.190 55.803 0.017 0.000 0.850 260 Q CB 0.049 28.783 28.738 -0.007 0.000 0.901 260 Q HN 0.270 nan 8.270 nan 0.000 0.422 261 M N -1.010 118.588 119.600 -0.004 0.000 2.123 261 M HA -0.012 4.469 4.480 0.002 0.000 0.263 261 M C 2.220 178.615 176.300 0.159 0.000 1.069 261 M CA 1.472 56.802 55.300 0.049 0.000 1.133 261 M CB -0.376 32.208 32.600 -0.027 0.000 1.356 261 M HN 0.283 nan 8.290 nan 0.000 0.415 262 G N 0.302 109.241 108.800 0.232 0.000 2.511 262 G HA2 0.236 4.197 3.960 0.002 0.000 0.217 262 G HA3 0.236 4.197 3.960 0.002 0.000 0.217 262 G C 0.559 175.540 174.900 0.134 0.000 1.133 262 G CA 0.281 45.523 45.100 0.238 0.000 0.792 262 G HN 0.505 nan 8.290 nan 0.000 0.539 263 A N 0.083 122.968 122.820 0.109 0.000 2.451 263 A HA 0.507 4.828 4.320 0.002 0.000 0.266 263 A C 1.669 179.293 177.584 0.067 0.000 1.119 263 A CA 0.662 52.752 52.037 0.088 0.000 0.786 263 A CB -0.363 18.682 19.000 0.075 0.000 1.061 263 A HN 1.576 nan 8.150 nan 0.000 0.503 264 G N 1.216 110.062 108.800 0.077 0.000 2.180 264 G HA2 -0.111 3.850 3.960 0.002 0.000 0.263 264 G HA3 -0.111 3.850 3.960 0.002 0.000 0.263 264 G C 1.131 176.030 174.900 -0.002 0.000 0.989 264 G CA 1.162 46.291 45.100 0.049 0.000 0.692 264 G HN 1.938 nan 8.290 nan 0.000 0.526 265 A N -0.622 122.211 122.820 0.021 0.000 1.908 265 A HA 0.167 4.489 4.320 0.002 0.000 0.218 265 A C 2.361 179.936 177.584 -0.015 0.000 1.181 265 A CA 2.184 54.224 52.037 0.006 0.000 0.627 265 A CB -0.239 18.774 19.000 0.022 0.000 0.818 265 A HN 1.253 nan 8.150 nan 0.000 0.445 266 L N -0.557 120.660 121.223 -0.009 0.000 2.093 266 L HA 0.026 4.367 4.340 0.002 0.000 0.208 266 L C 2.676 179.401 176.870 -0.242 0.000 1.085 266 L CA 1.922 56.752 54.840 -0.017 0.000 0.755 266 L CB -0.657 41.454 42.059 0.087 0.000 0.904 266 L HN 0.339 nan 8.230 nan 0.000 0.435 267 A N -0.440 122.096 122.820 -0.474 0.000 1.877 267 A HA -0.231 4.090 4.320 0.002 0.000 0.216 267 A C 2.276 179.626 177.584 -0.390 0.000 1.186 267 A CA 1.899 53.407 52.037 -0.882 0.000 0.620 267 A CB -0.510 17.952 19.000 -0.897 0.000 0.822 267 A HN 0.469 nan 8.150 nan 0.000 0.443 268 K N -0.216 120.088 120.400 -0.159 0.000 2.034 268 K HA -0.230 4.091 4.320 0.002 0.000 0.214 268 K C 2.325 178.906 176.600 -0.032 0.000 1.051 268 K CA 1.560 57.825 56.287 -0.037 0.000 0.931 268 K CB -0.439 32.035 32.500 -0.044 0.000 0.715 268 K HN 0.476 nan 8.250 nan 0.000 0.446 269 A N 0.999 123.810 122.820 -0.016 0.000 1.825 269 A HA -0.119 4.202 4.320 0.002 0.000 0.214 269 A C 2.455 180.113 177.584 0.123 0.000 1.206 269 A CA 1.657 53.758 52.037 0.106 0.000 0.609 269 A CB -0.876 18.265 19.000 0.234 0.000 0.851 269 A HN 0.077 nan 8.150 nan 0.000 0.445 270 V N -0.203 119.687 119.914 -0.040 0.000 2.332 270 V HA -0.234 3.887 4.120 0.002 0.000 0.248 270 V C 2.460 178.448 176.094 -0.176 0.000 1.055 270 V CA 2.185 64.330 62.300 -0.258 0.000 1.038 270 V CB -0.882 30.752 31.823 -0.315 0.000 0.651 270 V HN 0.383 nan 8.190 nan 0.000 0.450 271 V N -1.089 118.651 119.914 -0.289 0.000 2.492 271 V HA -0.031 4.090 4.120 0.002 0.000 0.241 271 V C 2.043 177.913 176.094 -0.373 0.000 1.041 271 V CA 1.348 63.427 62.300 -0.368 0.000 1.057 271 V CB -0.694 30.748 31.823 -0.634 0.000 0.711 271 V HN 0.569 nan 8.190 nan 0.000 0.468 272 H N 0.121 119.096 119.070 -0.158 0.000 2.551 272 H HA 0.288 4.845 4.556 0.002 0.000 0.271 272 H C 1.980 177.023 175.328 -0.475 0.000 0.984 272 H CA 0.857 56.784 56.048 -0.202 0.000 1.164 272 H CB 0.644 30.315 29.762 -0.150 0.000 1.437 272 H HN 0.541 nan 8.280 nan 0.000 0.550 273 G N 2.071 110.595 108.800 -0.460 0.000 2.155 273 G HA2 -0.288 3.673 3.960 0.002 0.000 0.257 273 G HA3 -0.288 3.673 3.960 0.002 0.000 0.257 273 G C 0.032 174.791 174.900 -0.236 0.000 0.983 273 G CA 0.489 45.221 45.100 -0.613 0.000 0.676 273 G HN 0.431 nan 8.290 nan 0.000 0.528 274 D N 0.725 121.050 120.400 -0.125 0.000 2.398 274 D HA 0.345 4.986 4.640 0.002 0.000 0.250 274 D C 1.686 177.959 176.300 -0.045 0.000 1.287 274 D CA 0.440 54.398 54.000 -0.070 0.000 0.992 274 D CB 0.337 41.104 40.800 -0.054 0.000 1.071 274 D HN 0.662 nan 8.370 nan 0.000 0.514 275 V N 0.186 120.072 119.914 -0.046 0.000 3.577 275 V HA 0.211 4.332 4.120 0.002 0.000 0.294 275 V C 0.591 176.654 176.094 -0.051 0.000 1.317 275 V CA 0.091 62.359 62.300 -0.053 0.000 1.169 275 V CB 0.182 31.968 31.823 -0.061 0.000 1.011 275 V HN 0.133 nan 8.190 nan 0.000 0.426 276 D N 2.320 122.697 120.400 -0.039 0.000 2.566 276 D HA 0.178 4.819 4.640 0.002 0.000 0.253 276 D C 2.134 178.418 176.300 -0.026 0.000 0.992 276 D CA 1.596 55.578 54.000 -0.032 0.000 0.940 276 D CB -0.237 40.548 40.800 -0.026 0.000 1.095 276 D HN 0.498 nan 8.370 nan 0.000 0.480 277 G N -0.014 108.771 108.800 -0.025 0.000 2.986 277 G HA2 0.299 4.260 3.960 0.002 0.000 0.213 277 G HA3 0.299 4.260 3.960 0.002 0.000 0.213 277 G C 0.807 175.699 174.900 -0.013 0.000 1.156 277 G CA 0.289 45.378 45.100 -0.017 0.000 0.763 277 G HN 0.324 nan 8.290 nan 0.000 0.547 278 G N -0.335 108.453 108.800 -0.021 0.000 2.502 278 G HA2 0.406 4.367 3.960 0.002 0.000 0.305 278 G HA3 0.406 4.367 3.960 0.002 0.000 0.305 278 G C -0.442 174.449 174.900 -0.016 0.000 1.190 278 G CA -0.250 44.843 45.100 -0.013 0.000 0.933 278 G HN 0.086 nan 8.290 nan 0.000 0.503 279 S N -0.595 115.108 115.700 0.004 0.000 2.399 279 S HA 0.314 4.785 4.470 0.002 0.000 0.301 279 S C 0.082 174.701 174.600 0.033 0.000 1.093 279 S CA -0.638 57.561 58.200 -0.002 0.000 1.077 279 S CB 0.271 63.473 63.200 0.004 0.000 0.980 279 S HN 0.378 nan 8.310 nan 0.000 0.494 280 V N 7.807 127.671 119.914 -0.084 0.000 2.125 280 V HA 0.233 4.354 4.120 0.002 0.000 0.263 280 V C 0.349 176.350 176.094 -0.156 0.000 1.365 280 V CA -0.253 61.873 62.300 -0.290 0.000 1.276 280 V CB -0.489 31.055 31.823 -0.465 0.000 1.350 280 V HN 0.863 nan 8.190 nan 0.000 0.487 281 M N 3.038 122.673 119.600 0.059 0.000 2.238 281 M HA 0.544 5.025 4.480 0.002 0.000 0.350 281 M C 0.261 176.633 176.300 0.120 0.000 1.321 281 M CA 0.800 56.157 55.300 0.095 0.000 1.097 281 M CB 0.613 33.301 32.600 0.147 0.000 1.713 281 M HN 0.607 nan 8.290 nan 0.000 0.455 282 A N 2.370 125.228 122.820 0.064 0.000 2.590 282 A HA 0.711 5.032 4.320 0.002 0.000 0.294 282 A C -0.546 177.062 177.584 0.039 0.000 1.046 282 A CA -0.520 51.556 52.037 0.065 0.000 0.684 282 A CB 0.512 19.524 19.000 0.021 0.000 1.279 282 A HN 0.880 nan 8.150 nan 0.000 0.415 283 G N -0.795 108.031 108.800 0.044 0.000 2.528 283 G HA2 0.465 4.427 3.960 0.002 0.000 0.289 283 G HA3 0.465 4.427 3.960 0.002 0.000 0.289 283 G C 0.373 175.282 174.900 0.016 0.000 1.192 283 G CA -0.186 44.933 45.100 0.031 0.000 0.921 283 G HN 0.818 nan 8.290 nan 0.000 0.512 284 Q N -0.780 119.027 119.800 0.011 0.000 2.297 284 Q HA -0.136 4.205 4.340 0.002 0.000 0.208 284 Q C 1.953 177.956 176.000 0.006 0.000 0.981 284 Q CA 0.701 56.508 55.803 0.006 0.000 0.876 284 Q CB -0.098 28.643 28.738 0.005 0.000 0.921 284 Q HN 0.459 nan 8.270 nan 0.000 0.446 285 I N 0.029 120.605 120.570 0.010 0.000 3.564 285 I HA -0.028 4.143 4.170 0.002 0.000 0.294 285 I C 1.639 177.759 176.117 0.005 0.000 1.289 285 I CA 0.100 61.404 61.300 0.007 0.000 1.325 285 I CB -0.122 37.883 38.000 0.008 0.000 1.039 285 I HN 0.032 nan 8.210 nan 0.000 0.474 286 A N 0.143 122.968 122.820 0.008 0.000 2.019 286 A HA -0.083 4.238 4.320 0.002 0.000 0.219 286 A C 2.396 179.981 177.584 0.000 0.000 1.164 286 A CA 1.431 53.471 52.037 0.006 0.000 0.644 286 A CB -1.336 17.667 19.000 0.004 0.000 0.805 286 A HN 0.447 nan 8.150 nan 0.000 0.449 287 G N -0.819 107.980 108.800 -0.002 0.000 2.470 287 G HA2 -0.048 3.913 3.960 0.002 0.000 0.220 287 G HA3 -0.048 3.913 3.960 0.002 0.000 0.220 287 G C 1.303 176.201 174.900 -0.003 0.000 1.121 287 G CA 1.084 46.182 45.100 -0.003 0.000 0.766 287 G HN 0.477 nan 8.290 nan 0.000 0.553 288 L N 0.557 121.779 121.223 -0.003 0.000 2.529 288 L HA 0.352 4.693 4.340 0.002 0.000 0.223 288 L C 0.594 177.459 176.870 -0.008 0.000 1.113 288 L CA 0.309 55.146 54.840 -0.005 0.000 0.861 288 L CB 0.606 42.662 42.059 -0.006 0.000 1.012 288 L HN -0.069 nan 8.230 nan 0.000 0.461 289 V N 0.630 120.540 119.914 -0.007 0.000 2.364 289 V HA 0.367 4.488 4.120 0.002 0.000 0.272 289 V C 0.519 176.612 176.094 -0.002 0.000 1.036 289 V CA 0.368 62.663 62.300 -0.008 0.000 0.880 289 V CB 0.867 32.687 31.823 -0.005 0.000 0.991 289 V HN 0.430 nan 8.190 nan 0.000 0.460 290 S N 2.791 118.489 115.700 -0.003 0.000 3.078 290 S HA 0.381 4.852 4.470 0.002 0.000 0.248 290 S C -0.373 174.228 174.600 0.002 0.000 0.857 290 S CA -0.638 57.562 58.200 0.001 0.000 1.139 290 S CB 0.133 63.333 63.200 -0.000 0.000 1.186 290 S HN 0.630 nan 8.310 nan 0.000 0.567 291 K N 1.228 121.628 120.400 0.001 0.000 2.525 291 K HA 0.317 4.638 4.320 0.002 0.000 0.254 291 K C -1.569 175.034 176.600 0.006 0.000 0.934 291 K CA -0.193 56.095 56.287 0.002 0.000 0.802 291 K CB 2.036 34.535 32.500 -0.002 0.000 1.295 291 K HN 0.289 nan 8.250 nan 0.000 0.433 292 E N 2.840 123.047 120.200 0.012 0.000 2.229 292 E HA 0.145 4.496 4.350 0.002 0.000 0.283 292 E C -0.741 175.869 176.600 0.017 0.000 1.030 292 E CA -0.059 56.352 56.400 0.019 0.000 0.836 292 E CB 1.301 31.013 29.700 0.021 0.000 1.068 292 E HN 0.405 nan 8.360 nan 0.000 0.401 293 E N 0.968 121.181 120.200 0.022 0.000 2.433 293 E HA 0.252 4.603 4.350 0.002 0.000 0.273 293 E C -0.570 176.058 176.600 0.047 0.000 0.950 293 E CA -0.858 55.557 56.400 0.025 0.000 0.796 293 E CB 1.537 31.244 29.700 0.012 0.000 1.330 293 E HN 0.522 nan 8.360 nan 0.000 0.455 294 T N -2.187 112.400 114.554 0.055 0.000 2.788 294 T HA 0.352 4.703 4.350 0.002 0.000 0.287 294 T C 1.143 175.917 174.700 0.122 0.000 1.007 294 T CA -0.007 62.139 62.100 0.077 0.000 1.005 294 T CB 1.230 70.138 68.868 0.066 0.000 1.012 294 T HN 0.560 nan 8.240 nan 0.000 0.530 295 A N 0.063 122.982 122.820 0.166 0.000 1.933 295 A HA -0.072 4.249 4.320 0.002 0.000 0.218 295 A C 2.313 180.059 177.584 0.271 0.000 1.175 295 A CA 1.859 54.068 52.037 0.287 0.000 0.628 295 A CB -1.136 17.999 19.000 0.225 0.000 0.814 295 A HN 1.035 nan 8.150 nan 0.000 0.444 296 E N -0.297 120.012 120.200 0.181 0.000 2.077 296 E HA -0.216 4.135 4.350 0.002 0.000 0.193 296 E C 1.921 178.610 176.600 0.147 0.000 0.989 296 E CA 1.321 57.827 56.400 0.177 0.000 0.800 296 E CB -0.108 29.674 29.700 0.137 0.000 0.746 296 E HN 0.749 nan 8.360 nan 0.000 0.452 297 E N 0.182 120.445 120.200 0.105 0.000 2.110 297 E HA -0.184 4.167 4.350 0.002 0.000 0.193 297 E C 2.121 178.751 176.600 0.050 0.000 0.988 297 E CA 1.150 57.590 56.400 0.067 0.000 0.804 297 E CB -0.035 29.691 29.700 0.043 0.000 0.745 297 E HN 0.362 nan 8.360 nan 0.000 0.458 298 I N 0.731 121.328 120.570 0.045 0.000 2.179 298 I HA -0.288 3.883 4.170 0.002 0.000 0.242 298 I C 2.366 178.480 176.117 -0.005 0.000 1.088 298 I CA 0.956 62.226 61.300 -0.050 0.000 1.357 298 I CB -0.221 37.644 38.000 -0.225 0.000 1.051 298 I HN 0.111 nan 8.210 nan 0.000 0.409 299 L N 0.547 121.852 121.223 0.137 0.000 2.012 299 L HA -0.262 4.079 4.340 0.002 0.000 0.210 299 L C 2.625 179.481 176.870 -0.024 0.000 1.073 299 L CA 1.717 56.641 54.840 0.140 0.000 0.748 299 L CB -0.427 41.793 42.059 0.269 0.000 0.891 299 L HN 0.170 nan 8.230 nan 0.000 0.431 300 K N -0.572 119.858 120.400 0.049 0.000 2.057 300 K HA -0.235 4.086 4.320 0.002 0.000 0.207 300 K C 1.764 178.483 176.600 0.198 0.000 1.049 300 K CA 1.701 58.092 56.287 0.173 0.000 0.931 300 K CB -0.203 32.408 32.500 0.185 0.000 0.714 300 K HN 0.234 nan 8.250 nan 0.000 0.440 301 D N 0.824 121.275 120.400 0.086 0.000 2.117 301 D HA -0.137 4.504 4.640 0.002 0.000 0.197 301 D C 1.726 178.043 176.300 0.029 0.000 0.987 301 D CA 1.085 55.115 54.000 0.050 0.000 0.829 301 D CB 0.048 40.852 40.800 0.007 0.000 0.961 301 D HN 0.069 nan 8.370 nan 0.000 0.460 302 L N -0.866 120.363 121.223 0.010 0.000 2.056 302 L HA -0.111 4.230 4.340 0.002 0.000 0.207 302 L C 2.306 179.170 176.870 -0.010 0.000 1.078 302 L CA 1.097 55.938 54.840 0.002 0.000 0.749 302 L CB -0.548 41.521 42.059 0.017 0.000 0.901 302 L HN 0.162 nan 8.230 nan 0.000 0.433 303 Y N -0.786 119.388 120.300 -0.210 0.000 2.176 303 Y HA -0.247 4.305 4.550 0.002 0.000 0.291 303 Y C 2.331 178.004 175.900 -0.379 0.000 1.122 303 Y CA 1.506 59.379 58.100 -0.379 0.000 1.128 303 Y CB -0.134 37.895 38.460 -0.718 0.000 1.005 303 Y HN -0.003 nan 8.280 nan 0.000 0.509 304 Y N -0.489 119.718 120.300 -0.155 0.000 2.395 304 Y HA 0.077 4.628 4.550 0.001 0.000 0.293 304 Y C 2.541 178.347 175.900 -0.156 0.000 1.123 304 Y CA 0.837 58.824 58.100 -0.189 0.000 1.227 304 Y CB -0.784 37.641 38.460 -0.059 0.000 1.012 304 Y HN 0.194 nan 8.280 nan 0.000 0.552 305 G N -0.077 108.732 108.800 0.016 0.000 2.422 305 G HA2 -0.226 3.735 3.960 0.002 0.000 0.218 305 G HA3 -0.226 3.735 3.960 0.002 0.000 0.218 305 G C 1.886 176.742 174.900 -0.073 0.000 1.146 305 G CA 0.970 46.059 45.100 -0.019 0.000 0.769 305 G HN 0.446 nan 8.290 nan 0.000 0.547 306 A N 1.297 124.035 122.820 -0.136 0.000 1.855 306 A HA 0.316 4.637 4.320 0.002 0.000 0.215 306 A C 2.861 180.308 177.584 -0.228 0.000 1.191 306 A CA 2.218 54.147 52.037 -0.179 0.000 0.613 306 A CB -0.993 17.868 19.000 -0.232 0.000 0.829 306 A HN 0.804 nan 8.150 nan 0.000 0.442 307 A N -0.082 122.540 122.820 -0.330 0.000 1.884 307 A HA -0.269 4.052 4.320 0.002 0.000 0.219 307 A C 2.181 179.672 177.584 -0.156 0.000 1.197 307 A CA 2.299 54.156 52.037 -0.301 0.000 0.637 307 A CB -0.630 18.141 19.000 -0.382 0.000 0.827 307 A HN 0.532 nan 8.150 nan 0.000 0.450 308 K N -0.509 119.832 120.400 -0.099 0.000 2.044 308 K HA -0.265 4.056 4.320 0.002 0.000 0.210 308 K C 2.203 178.775 176.600 -0.045 0.000 1.049 308 K CA 2.134 58.392 56.287 -0.048 0.000 0.927 308 K CB -0.175 32.312 32.500 -0.020 0.000 0.713 308 K HN 0.337 nan 8.250 nan 0.000 0.443 309 K N 1.167 121.535 120.400 -0.053 0.000 2.057 309 K HA -0.038 4.283 4.320 0.002 0.000 0.206 309 K C 1.941 178.516 176.600 -0.041 0.000 1.050 309 K CA 1.219 57.485 56.287 -0.036 0.000 0.935 309 K CB -0.250 32.230 32.500 -0.033 0.000 0.715 309 K HN 0.202 nan 8.250 nan 0.000 0.439 310 I N 0.547 121.071 120.570 -0.077 0.000 2.264 310 I HA -0.300 3.871 4.170 0.002 0.000 0.248 310 I C 2.249 178.331 176.117 -0.059 0.000 1.111 310 I CA 1.246 62.495 61.300 -0.086 0.000 1.382 310 I CB -0.169 37.748 38.000 -0.139 0.000 1.060 310 I HN 0.313 nan 8.210 nan 0.000 0.418 311 Q N 0.689 120.457 119.800 -0.053 0.000 2.096 311 Q HA -0.148 4.193 4.340 0.002 0.000 0.197 311 Q C 1.972 177.972 176.000 0.001 0.000 0.964 311 Q CA 1.433 57.218 55.803 -0.030 0.000 0.838 311 Q CB 0.023 28.740 28.738 -0.035 0.000 0.906 311 Q HN 0.420 nan 8.270 nan 0.000 0.444 312 E N -0.229 119.974 120.200 0.005 0.000 2.077 312 E HA -0.180 4.171 4.350 0.002 0.000 0.193 312 E C 1.810 178.448 176.600 0.065 0.000 0.989 312 E CA 1.087 57.504 56.400 0.027 0.000 0.800 312 E CB 0.080 29.792 29.700 0.020 0.000 0.746 312 E HN 0.265 nan 8.360 nan 0.000 0.452 313 E N 0.312 120.556 120.200 0.074 0.000 2.106 313 E HA -0.134 4.217 4.350 0.002 0.000 0.192 313 E C 2.050 178.775 176.600 0.208 0.000 0.984 313 E CA 0.964 57.461 56.400 0.161 0.000 0.806 313 E CB -0.249 29.504 29.700 0.088 0.000 0.750 313 E HN 0.247 nan 8.360 nan 0.000 0.458 314 A N 0.950 123.823 122.820 0.088 0.000 1.972 314 A HA -0.153 4.168 4.320 0.002 0.000 0.219 314 A C 2.470 180.123 177.584 0.115 0.000 1.169 314 A CA 1.737 53.825 52.037 0.086 0.000 0.635 314 A CB -0.420 18.592 19.000 0.021 0.000 0.810 314 A HN 0.167 nan 8.150 nan 0.000 0.446 315 S N -0.965 114.788 115.700 0.089 0.000 2.383 315 S HA -0.126 4.345 4.470 0.002 0.000 0.227 315 S C 2.089 176.736 174.600 0.078 0.000 1.026 315 S CA 1.105 59.346 58.200 0.068 0.000 0.981 315 S CB -0.303 62.922 63.200 0.042 0.000 0.818 315 S HN 0.646 nan 8.310 nan 0.000 0.472 316 R N -0.239 120.330 120.500 0.115 0.000 2.070 316 R HA -0.106 4.235 4.340 0.002 0.000 0.233 316 R C 1.198 177.519 176.300 0.035 0.000 1.137 316 R CA 1.527 57.662 56.100 0.059 0.000 0.945 316 R CB -0.207 30.141 30.300 0.080 0.000 0.845 316 R HN 0.443 nan 8.270 nan 0.000 0.430 317 W N 0.693 121.988 121.300 -0.008 0.000 3.345 317 W HA 0.168 4.828 4.660 -0.000 0.000 0.282 317 W C 0.535 177.051 176.519 -0.006 0.000 1.302 317 W CA -0.110 57.232 57.345 -0.006 0.000 1.724 317 W CB -0.250 29.207 29.460 -0.006 0.000 1.104 317 W HN -0.079 nan 8.180 nan 0.000 0.694 318 T N 0.208 114.867 114.554 0.175 0.000 2.934 318 T HA 0.319 4.670 4.350 0.002 0.000 0.306 318 T C 1.309 176.055 174.700 0.077 0.000 1.042 318 T CA 1.673 63.837 62.100 0.107 0.000 1.145 318 T CB 0.214 69.122 68.868 0.067 0.000 0.982 318 T HN 0.632 nan 8.240 nan 0.000 0.544 319 G N 3.098 111.939 108.800 0.068 0.000 2.143 319 G HA2 -0.193 3.768 3.960 0.002 0.000 0.248 319 G HA3 -0.193 3.768 3.960 0.002 0.000 0.248 319 G C 0.072 175.004 174.900 0.054 0.000 0.991 319 G CA 0.071 45.200 45.100 0.048 0.000 0.689 319 G HN 0.919 nan 8.290 nan 0.000 0.522 320 V N 0.221 120.187 119.914 0.087 0.000 2.383 320 V HA 0.795 4.916 4.120 0.002 0.000 0.275 320 V C 0.501 176.649 176.094 0.089 0.000 1.036 320 V CA 0.140 62.498 62.300 0.096 0.000 0.889 320 V CB 1.300 33.223 31.823 0.167 0.000 0.985 320 V HN 0.837 nan 8.190 nan 0.000 0.459 321 V N 0.000 119.951 119.914 0.062 0.000 2.409 321 V HA 0.000 4.121 4.120 0.002 0.000 0.244 321 V CA 0.000 62.330 62.300 0.050 0.000 1.235 321 V CB 0.000 31.846 31.823 0.038 0.000 1.184 321 V HN 0.000 nan 8.190 nan 0.000 0.556