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 3q2k_1_B DATA FIRST_RESID 9 DATA SEQUENCE RKIRFGLVGC GRISKNHIGA IAQHGDRAEL VEICDTNPEA LQAAEAATGA DATA SEQUENCE RPFSSLSDML AQGNADALVL ATPSGLHPWQ AIEVAQAGRH VVSEKPMATR DATA SEQUENCE WEDGKRMVKA CDEAGVRLFV VKQNRRNATL QLVKKAIEQG RFGRIYMVTV DATA SEQUENCE NVFWTRPQEY YDAARWRGKW EWDGGAFMNQ ASHYVDLLDW LVGPVESVYA DATA SEQUENCE YTATLARRIE AEDTGVAALR WRHGAMGSIN VTMLTYPQNL EGSITILGEK DATA SEQUENCE GTVRVGGVAV NRIDEWKFAE PHPDDDKXXX XXXXXXXXXX FGHPLYYDNV DATA SEQUENCE INCLRGDCEP ETDGREGLQS LALLTAIYRS ARDGVRIPLP LD 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 9 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.294 176.300 -0.010 0.000 0.893 9 R CA 0.000 56.096 56.100 -0.006 0.000 0.921 9 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 10 K N 0.814 121.210 120.400 -0.006 0.000 2.270 10 K HA 0.284 4.594 4.320 -0.017 0.000 0.276 10 K C 0.168 176.744 176.600 -0.041 0.000 1.023 10 K CA -0.518 55.766 56.287 -0.005 0.000 0.955 10 K CB 0.465 32.974 32.500 0.016 0.000 0.975 10 K HN 0.254 nan 8.250 nan 0.000 0.471 11 I N 3.259 123.784 120.570 -0.074 0.000 2.741 11 I HA -0.056 4.103 4.170 -0.017 0.000 0.288 11 I C 0.685 176.638 176.117 -0.273 0.000 1.192 11 I CA 0.637 61.808 61.300 -0.215 0.000 1.426 11 I CB 0.099 37.899 38.000 -0.333 0.000 1.367 11 I HN 0.474 nan 8.210 nan 0.000 0.563 12 R N 5.505 125.842 120.500 -0.271 0.000 2.254 12 R HA 0.419 4.749 4.340 -0.017 0.000 0.318 12 R C -1.160 174.982 176.300 -0.264 0.000 1.031 12 R CA -0.375 55.624 56.100 -0.167 0.000 0.905 12 R CB 0.830 31.095 30.300 -0.058 0.000 1.050 12 R HN 0.250 nan 8.270 nan 0.000 0.456 13 F N 0.800 120.786 119.950 0.059 0.000 2.469 13 F HA 0.489 5.006 4.527 -0.017 0.000 0.332 13 F C 0.892 176.735 175.800 0.071 0.000 1.103 13 F CA -0.566 57.478 58.000 0.073 0.000 0.979 13 F CB 2.244 41.285 39.000 0.069 0.000 1.137 13 F HN 0.508 nan 8.300 nan 0.000 0.463 14 G N 2.923 111.897 108.800 0.289 0.000 2.420 14 G HA2 0.634 4.584 3.960 -0.017 0.000 0.331 14 G HA3 0.634 4.584 3.960 -0.017 0.000 0.331 14 G C -2.040 172.962 174.900 0.171 0.000 1.168 14 G CA -0.698 44.520 45.100 0.197 0.000 0.936 14 G HN 0.683 nan 8.290 nan 0.000 0.479 15 L N 2.137 123.431 121.223 0.117 0.000 2.349 15 L HA 0.644 4.974 4.340 -0.017 0.000 0.278 15 L C -0.893 175.998 176.870 0.034 0.000 0.996 15 L CA -0.827 54.044 54.840 0.052 0.000 0.825 15 L CB 2.027 44.104 42.059 0.029 0.000 1.243 15 L HN 0.277 nan 8.230 nan 0.000 0.412 16 V N 4.344 124.255 119.914 -0.005 0.000 2.328 16 V HA 0.823 4.933 4.120 -0.017 0.000 0.278 16 V C 0.454 176.529 176.094 -0.031 0.000 1.021 16 V CA -0.027 62.269 62.300 -0.007 0.000 0.838 16 V CB 0.508 32.323 31.823 -0.014 0.000 0.999 16 V HN 1.028 nan 8.190 nan 0.000 0.447 17 G N 3.470 112.262 108.800 -0.013 0.000 3.421 17 G HA2 -0.125 3.825 3.960 -0.017 0.000 0.686 17 G HA3 -0.125 3.825 3.960 -0.017 0.000 0.686 17 G C -0.477 174.416 174.900 -0.012 0.000 1.056 17 G CA -0.528 44.558 45.100 -0.024 0.000 0.891 17 G HN 0.846 nan 8.290 nan 0.000 0.514 18 C N 3.807 123.109 119.300 0.004 0.000 2.508 18 C HA 0.683 5.133 4.460 -0.017 0.000 0.330 18 C C 1.760 176.765 174.990 0.025 0.000 1.435 18 C CA 0.006 59.033 59.018 0.015 0.000 1.712 18 C CB -0.832 26.918 27.740 0.017 0.000 2.741 18 C HN 1.163 nan 8.230 nan 0.000 0.562 19 G N 0.824 109.643 108.800 0.033 0.000 2.783 19 G HA2 0.225 4.175 3.960 -0.017 0.000 0.182 19 G HA3 0.225 4.175 3.960 -0.017 0.000 0.182 19 G C 1.034 175.976 174.900 0.070 0.000 1.516 19 G CA -0.263 44.873 45.100 0.059 0.000 1.079 19 G HN 0.396 nan 8.290 nan 0.000 0.573 20 R N -1.522 119.036 120.500 0.098 0.000 2.066 20 R HA 0.018 4.348 4.340 -0.017 0.000 0.232 20 R C 2.411 178.765 176.300 0.090 0.000 1.131 20 R CA 0.901 57.056 56.100 0.092 0.000 0.955 20 R CB -0.433 29.935 30.300 0.113 0.000 0.851 20 R HN 0.350 nan 8.270 nan 0.000 0.432 21 I N 0.993 121.635 120.570 0.121 0.000 3.001 21 I HA -0.154 4.006 4.170 -0.017 0.000 0.268 21 I C 1.818 178.021 176.117 0.143 0.000 1.267 21 I CA 0.906 62.283 61.300 0.130 0.000 1.472 21 I CB -0.200 37.920 38.000 0.200 0.000 1.089 21 I HN 0.203 nan 8.210 nan 0.000 0.468 22 S N 0.324 116.084 115.700 0.100 0.000 2.374 22 S HA -0.282 4.178 4.470 -0.017 0.000 0.227 22 S C 2.095 176.736 174.600 0.069 0.000 1.037 22 S CA 1.358 59.608 58.200 0.084 0.000 1.024 22 S CB -0.518 62.705 63.200 0.038 0.000 0.861 22 S HN 0.314 nan 8.310 nan 0.000 0.456 23 K N 2.285 122.703 120.400 0.029 0.000 2.113 23 K HA 0.022 4.331 4.320 -0.017 0.000 0.208 23 K C 2.124 178.690 176.600 -0.056 0.000 1.047 23 K CA 1.694 57.977 56.287 -0.006 0.000 0.928 23 K CB -0.571 31.927 32.500 -0.004 0.000 0.716 23 K HN 0.561 nan 8.250 nan 0.000 0.446 24 N N -0.104 118.523 118.700 -0.121 0.000 2.166 24 N HA -0.154 4.576 4.740 -0.017 0.000 0.186 24 N C 1.626 176.919 175.510 -0.362 0.000 1.019 24 N CA 0.970 53.843 53.050 -0.296 0.000 0.856 24 N CB -0.216 37.926 38.487 -0.575 0.000 0.993 24 N HN 0.407 nan 8.380 nan 0.000 0.426 25 H N 1.253 120.201 119.070 -0.202 0.000 2.326 25 H HA 0.032 4.578 4.556 -0.017 0.000 0.301 25 H C 2.376 177.566 175.328 -0.231 0.000 1.081 25 H CA 0.713 56.666 56.048 -0.159 0.000 1.334 25 H CB -0.049 29.672 29.762 -0.068 0.000 1.385 25 H HN 0.172 nan 8.280 nan 0.000 0.504 26 I N 0.542 121.087 120.570 -0.040 0.000 2.087 26 I HA -0.251 3.909 4.170 -0.017 0.000 0.240 26 I C 2.900 178.955 176.117 -0.103 0.000 1.054 26 I CA 1.562 62.821 61.300 -0.068 0.000 1.311 26 I CB -0.674 37.309 38.000 -0.029 0.000 1.024 26 I HN 0.243 nan 8.210 nan 0.000 0.402 27 G N 0.157 108.900 108.800 -0.094 0.000 2.446 27 G HA2 -0.244 3.706 3.960 -0.017 0.000 0.217 27 G HA3 -0.244 3.706 3.960 -0.017 0.000 0.217 27 G C 1.827 176.668 174.900 -0.100 0.000 1.168 27 G CA 0.918 45.968 45.100 -0.083 0.000 0.771 27 G HN 0.526 nan 8.290 nan 0.000 0.551 28 A N 0.378 123.116 122.820 -0.137 0.000 1.930 28 A HA 0.141 4.451 4.320 -0.017 0.000 0.217 28 A C 2.404 179.873 177.584 -0.192 0.000 1.175 28 A CA 1.126 53.104 52.037 -0.098 0.000 0.627 28 A CB -0.298 18.707 19.000 0.009 0.000 0.815 28 A HN 0.371 nan 8.150 nan 0.000 0.443 29 I N -0.133 120.181 120.570 -0.428 0.000 2.252 29 I HA -0.228 3.932 4.170 -0.017 0.000 0.245 29 I C 2.655 178.709 176.117 -0.105 0.000 1.102 29 I CA 0.982 62.039 61.300 -0.404 0.000 1.385 29 I CB -0.164 37.547 38.000 -0.481 0.000 1.064 29 I HN 0.319 nan 8.210 nan 0.000 0.414 30 A N 0.291 123.054 122.820 -0.095 0.000 2.259 30 A HA -0.193 4.117 4.320 -0.017 0.000 0.212 30 A C 1.900 179.451 177.584 -0.055 0.000 1.178 30 A CA 1.370 53.376 52.037 -0.051 0.000 0.734 30 A CB -0.675 18.295 19.000 -0.051 0.000 0.774 30 A HN 0.715 nan 8.150 nan 0.000 0.481 31 Q N -1.484 118.273 119.800 -0.072 0.000 2.164 31 Q HA 0.091 4.421 4.340 -0.017 0.000 0.226 31 Q C -0.420 175.374 176.000 -0.343 0.000 0.813 31 Q CA -0.225 55.475 55.803 -0.172 0.000 0.978 31 Q CB -0.073 28.550 28.738 -0.192 0.000 1.149 31 Q HN 0.797 nan 8.270 nan 0.000 0.489 32 H N 0.731 119.779 119.070 -0.036 0.000 2.579 32 H HA 0.228 4.774 4.556 -0.017 0.000 0.289 32 H C 1.150 176.482 175.328 0.006 0.000 1.270 32 H CA 0.257 56.302 56.048 -0.005 0.000 1.060 32 H CB 0.677 30.452 29.762 0.022 0.000 1.554 32 H HN 0.434 nan 8.280 nan 0.000 0.515 33 G N 1.453 110.277 108.800 0.039 0.000 2.479 33 G HA2 -0.275 3.675 3.960 -0.017 0.000 0.220 33 G HA3 -0.275 3.675 3.960 -0.017 0.000 0.220 33 G C 1.407 176.329 174.900 0.037 0.000 1.115 33 G CA 0.821 45.940 45.100 0.032 0.000 0.757 33 G HN 0.476 nan 8.290 nan 0.000 0.560 34 D N 0.865 121.287 120.400 0.036 0.000 2.149 34 D HA -0.074 4.556 4.640 -0.017 0.000 0.201 34 D C 2.125 178.452 176.300 0.046 0.000 0.972 34 D CA 0.646 54.664 54.000 0.031 0.000 0.835 34 D CB -0.419 40.394 40.800 0.021 0.000 0.966 34 D HN 0.402 nan 8.370 nan 0.000 0.476 35 R N -0.145 120.402 120.500 0.077 0.000 2.437 35 R HA 0.653 4.983 4.340 -0.017 0.000 0.257 35 R C 0.243 176.590 176.300 0.079 0.000 0.927 35 R CA 0.188 56.330 56.100 0.071 0.000 1.078 35 R CB 1.189 31.535 30.300 0.076 0.000 1.161 35 R HN 0.189 nan 8.270 nan 0.000 0.529 36 A N 1.478 124.364 122.820 0.110 0.000 2.544 36 A HA 0.455 4.764 4.320 -0.017 0.000 0.291 36 A C -1.685 175.985 177.584 0.144 0.000 1.055 36 A CA -0.933 51.181 52.037 0.128 0.000 0.651 36 A CB 1.312 20.468 19.000 0.261 0.000 1.296 36 A HN 0.183 nan 8.150 nan 0.000 0.431 37 E N -0.182 120.115 120.200 0.161 0.000 2.412 37 E HA 0.571 4.911 4.350 -0.017 0.000 0.279 37 E C -1.878 174.835 176.600 0.189 0.000 0.984 37 E CA -0.894 55.583 56.400 0.128 0.000 0.788 37 E CB 1.688 31.429 29.700 0.070 0.000 1.277 37 E HN 0.923 nan 8.360 nan 0.000 0.455 38 L N 3.513 124.821 121.223 0.141 0.000 2.315 38 L HA 0.225 4.554 4.340 -0.017 0.000 0.278 38 L C -0.081 176.857 176.870 0.114 0.000 1.088 38 L CA -0.035 54.896 54.840 0.151 0.000 0.899 38 L CB 0.902 43.008 42.059 0.078 0.000 1.277 38 L HN 0.654 nan 8.230 nan 0.000 0.431 39 V N 2.881 122.871 119.914 0.127 0.000 2.788 39 V HA 0.131 4.240 4.120 -0.017 0.000 0.251 39 V C 0.758 176.920 176.094 0.113 0.000 1.068 39 V CA 0.866 63.225 62.300 0.098 0.000 1.090 39 V CB -0.605 31.270 31.823 0.087 0.000 0.710 39 V HN 0.735 nan 8.190 nan 0.000 0.467 40 E N -0.341 119.950 120.200 0.153 0.000 2.356 40 E HA 0.702 5.041 4.350 -0.017 0.000 0.275 40 E C -1.015 175.703 176.600 0.197 0.000 0.904 40 E CA -0.475 56.058 56.400 0.223 0.000 0.757 40 E CB 3.059 32.955 29.700 0.325 0.000 1.232 40 E HN 0.320 nan 8.360 nan 0.000 0.442 41 I N -1.473 119.227 120.570 0.216 0.000 3.102 41 I HA 0.849 5.009 4.170 -0.017 0.000 0.310 41 I C -1.556 174.689 176.117 0.212 0.000 1.246 41 I CA -0.864 60.529 61.300 0.154 0.000 0.979 41 I CB 2.392 40.435 38.000 0.071 0.000 1.267 41 I HN 0.700 nan 8.210 nan 0.000 0.451 42 C N 3.339 122.720 119.300 0.136 0.000 3.094 42 C HA 0.634 5.084 4.460 -0.017 0.000 0.414 42 C C -2.133 172.898 174.990 0.069 0.000 0.993 42 C CA -0.104 58.998 59.018 0.141 0.000 1.217 42 C CB 0.892 28.726 27.740 0.156 0.000 1.603 42 C HN 1.027 nan 8.230 nan 0.000 0.564 43 D N 2.510 122.945 120.400 0.058 0.000 2.886 43 D HA 0.295 4.925 4.640 -0.017 0.000 0.216 43 D C 0.600 176.914 176.300 0.024 0.000 1.256 43 D CA 0.193 54.209 54.000 0.026 0.000 0.844 43 D CB 2.423 43.234 40.800 0.018 0.000 1.669 43 D HN 0.724 nan 8.370 nan 0.000 0.513 44 T N -0.202 114.355 114.554 0.006 0.000 3.194 44 T HA 0.044 4.384 4.350 -0.017 0.000 0.251 44 T C 0.500 175.199 174.700 -0.001 0.000 1.132 44 T CA -0.151 61.950 62.100 0.001 0.000 1.028 44 T CB -0.103 68.756 68.868 -0.016 0.000 0.976 44 T HN 0.246 nan 8.240 nan 0.000 0.535 45 N N 1.486 120.187 118.700 0.002 0.000 2.518 45 N HA 0.262 4.992 4.740 -0.017 0.000 0.254 45 N C -2.381 173.133 175.510 0.007 0.000 0.979 45 N CA -1.986 51.066 53.050 0.003 0.000 0.930 45 N CB 2.318 40.808 38.487 0.004 0.000 1.152 45 N HN -0.115 nan 8.380 nan 0.000 0.505 46 P HA -0.184 nan 4.420 nan 0.000 0.214 46 P C 0.688 177.990 177.300 0.003 0.000 1.169 46 P CA 1.782 64.884 63.100 0.004 0.000 0.908 46 P CB 0.382 32.083 31.700 0.003 0.000 0.791 47 E N -0.448 119.754 120.200 0.003 0.000 2.086 47 E HA -0.233 4.107 4.350 -0.017 0.000 0.200 47 E C 2.095 178.698 176.600 0.005 0.000 1.012 47 E CA 1.768 58.170 56.400 0.003 0.000 0.812 47 E CB -0.901 28.802 29.700 0.005 0.000 0.743 47 E HN 0.205 nan 8.360 nan 0.000 0.453 48 A N 0.616 123.441 122.820 0.008 0.000 1.969 48 A HA -0.099 4.211 4.320 -0.017 0.000 0.218 48 A C 2.137 179.726 177.584 0.009 0.000 1.169 48 A CA 0.945 52.988 52.037 0.011 0.000 0.635 48 A CB -0.389 18.619 19.000 0.015 0.000 0.810 48 A HN 0.224 nan 8.150 nan 0.000 0.445 49 L N -0.255 120.973 121.223 0.008 0.000 2.072 49 L HA -0.128 4.202 4.340 -0.017 0.000 0.205 49 L C 2.408 179.275 176.870 -0.005 0.000 1.079 49 L CA 2.443 57.287 54.840 0.006 0.000 0.752 49 L CB -0.720 41.344 42.059 0.009 0.000 0.906 49 L HN 0.571 nan 8.230 nan 0.000 0.436 50 Q N -0.823 118.973 119.800 -0.007 0.000 2.170 50 Q HA -0.179 4.150 4.340 -0.017 0.000 0.203 50 Q C 1.979 177.973 176.000 -0.009 0.000 0.976 50 Q CA 1.593 57.389 55.803 -0.012 0.000 0.858 50 Q CB -0.026 28.706 28.738 -0.011 0.000 0.907 50 Q HN 0.653 nan 8.270 nan 0.000 0.433 51 A N 0.444 123.262 122.820 -0.003 0.000 1.898 51 A HA 0.054 4.364 4.320 -0.017 0.000 0.214 51 A C 2.249 179.832 177.584 -0.001 0.000 1.183 51 A CA 1.200 53.236 52.037 -0.001 0.000 0.622 51 A CB -0.678 18.323 19.000 0.003 0.000 0.824 51 A HN 0.489 nan 8.150 nan 0.000 0.444 52 A N -0.212 122.609 122.820 0.002 0.000 1.908 52 A HA -0.220 4.090 4.320 -0.017 0.000 0.218 52 A C 2.049 179.632 177.584 -0.003 0.000 1.181 52 A CA 1.825 53.864 52.037 0.003 0.000 0.627 52 A CB -0.542 18.463 19.000 0.009 0.000 0.818 52 A HN 0.619 nan 8.150 nan 0.000 0.445 53 E N -0.226 119.968 120.200 -0.010 0.000 2.072 53 E HA -0.126 4.214 4.350 -0.017 0.000 0.191 53 E C 2.240 178.830 176.600 -0.017 0.000 0.985 53 E CA 0.918 57.307 56.400 -0.019 0.000 0.801 53 E CB -0.229 29.450 29.700 -0.035 0.000 0.750 53 E HN 0.536 nan 8.360 nan 0.000 0.452 54 A N 1.406 124.218 122.820 -0.013 0.000 1.892 54 A HA -0.183 4.127 4.320 -0.017 0.000 0.218 54 A C 2.392 179.970 177.584 -0.009 0.000 1.188 54 A CA 2.152 54.182 52.037 -0.011 0.000 0.631 54 A CB -0.799 18.195 19.000 -0.009 0.000 0.822 54 A HN 0.387 nan 8.150 nan 0.000 0.447 55 A N -1.166 121.650 122.820 -0.007 0.000 2.015 55 A HA 0.016 4.326 4.320 -0.017 0.000 0.219 55 A C 2.219 179.799 177.584 -0.007 0.000 1.163 55 A CA 2.399 54.432 52.037 -0.006 0.000 0.646 55 A CB -0.707 18.290 19.000 -0.005 0.000 0.806 55 A HN 0.835 nan 8.150 nan 0.000 0.448 56 T N -5.657 108.894 114.554 -0.006 0.000 2.964 56 T HA 0.398 4.738 4.350 -0.017 0.000 0.249 56 T C 1.299 175.996 174.700 -0.006 0.000 1.000 56 T CA 1.031 63.129 62.100 -0.004 0.000 0.992 56 T CB -0.347 68.523 68.868 0.003 0.000 1.087 56 T HN 1.642 nan 8.240 nan 0.000 0.489 57 G N 2.110 110.903 108.800 -0.013 0.000 2.386 57 G HA2 0.132 4.081 3.960 -0.017 0.000 0.295 57 G HA3 0.132 4.081 3.960 -0.017 0.000 0.295 57 G C 0.153 175.041 174.900 -0.020 0.000 0.979 57 G CA 0.145 45.233 45.100 -0.020 0.000 1.193 57 G HN 1.194 nan 8.290 nan 0.000 0.508 58 A N 0.020 122.827 122.820 -0.022 0.000 2.322 58 A HA 0.883 5.193 4.320 -0.017 0.000 0.327 58 A C 0.652 178.191 177.584 -0.076 0.000 1.134 58 A CA -0.484 51.541 52.037 -0.021 0.000 0.831 58 A CB 0.761 19.772 19.000 0.018 0.000 1.288 58 A HN 0.850 nan 8.150 nan 0.000 0.472 59 R N 1.620 122.055 120.500 -0.108 0.000 2.543 59 R HA 0.121 4.451 4.340 -0.017 0.000 0.348 59 R C -2.161 173.837 176.300 -0.502 0.000 0.981 59 R CA -0.883 55.043 56.100 -0.289 0.000 1.019 59 R CB -0.097 30.042 30.300 -0.268 0.000 0.944 59 R HN 0.470 nan 8.270 nan 0.000 0.425 60 P HA 0.017 nan 4.420 nan 0.000 0.271 60 P C -0.973 175.923 177.300 -0.674 0.000 1.233 60 P CA 0.319 63.212 63.100 -0.345 0.000 0.789 60 P CB 0.493 32.075 31.700 -0.195 0.000 0.951 61 F N -1.086 118.867 119.950 0.006 0.000 2.622 61 F HA 0.138 4.655 4.527 -0.018 0.000 0.318 61 F C 0.972 176.773 175.800 0.001 0.000 1.135 61 F CA -0.471 57.532 58.000 0.005 0.000 1.015 61 F CB 1.426 40.431 39.000 0.007 0.000 1.275 61 F HN 0.235 nan 8.300 nan 0.000 0.457 62 S N -0.234 115.575 115.700 0.181 0.000 2.575 62 S HA 0.314 4.774 4.470 -0.017 0.000 0.215 62 S C 0.219 174.867 174.600 0.080 0.000 0.966 62 S CA 0.432 58.691 58.200 0.099 0.000 0.911 62 S CB -0.169 63.064 63.200 0.056 0.000 0.780 62 S HN 0.709 nan 8.310 nan 0.000 0.514 63 S N 0.042 115.799 115.700 0.095 0.000 2.607 63 S HA 0.573 5.033 4.470 -0.017 0.000 0.273 63 S C 0.179 174.785 174.600 0.011 0.000 1.148 63 S CA -0.686 57.538 58.200 0.040 0.000 0.833 63 S CB 1.091 64.305 63.200 0.024 0.000 1.130 63 S HN 0.259 nan 8.310 nan 0.000 0.470 64 L N 2.396 123.613 121.223 -0.011 0.000 2.109 64 L HA 0.145 4.475 4.340 -0.017 0.000 0.207 64 L C 2.273 179.094 176.870 -0.082 0.000 1.086 64 L CA 2.609 57.425 54.840 -0.041 0.000 0.760 64 L CB -1.330 40.721 42.059 -0.013 0.000 0.910 64 L HN 0.870 nan 8.230 nan 0.000 0.437 65 S N -0.907 114.760 115.700 -0.054 0.000 2.368 65 S HA -0.199 4.261 4.470 -0.017 0.000 0.225 65 S C 1.753 176.294 174.600 -0.098 0.000 1.030 65 S CA 1.141 59.305 58.200 -0.061 0.000 0.999 65 S CB -0.865 62.317 63.200 -0.030 0.000 0.844 65 S HN 0.515 nan 8.310 nan 0.000 0.459 66 D N 1.563 121.912 120.400 -0.086 0.000 2.126 66 D HA -0.168 4.462 4.640 -0.017 0.000 0.190 66 D C 1.848 177.930 176.300 -0.364 0.000 1.001 66 D CA 1.656 55.596 54.000 -0.099 0.000 0.841 66 D CB -0.305 40.524 40.800 0.047 0.000 0.949 66 D HN 0.450 nan 8.370 nan 0.000 0.446 67 M N 0.020 119.245 119.600 -0.625 0.000 2.296 67 M HA -0.109 4.361 4.480 -0.017 0.000 0.265 67 M C 1.797 177.704 176.300 -0.656 0.000 1.064 67 M CA 1.027 55.528 55.300 -1.332 0.000 1.109 67 M CB 0.160 32.207 32.600 -0.922 0.000 1.396 67 M HN -0.034 nan 8.290 nan 0.000 0.430 68 L N -0.193 120.824 121.223 -0.343 0.000 2.202 68 L HA 0.082 4.412 4.340 -0.017 0.000 0.205 68 L C 2.783 179.562 176.870 -0.151 0.000 1.083 68 L CA 0.676 55.400 54.840 -0.194 0.000 0.790 68 L CB -0.725 41.263 42.059 -0.119 0.000 0.942 68 L HN 0.353 nan 8.230 nan 0.000 0.452 69 A N 0.024 122.759 122.820 -0.141 0.000 1.877 69 A HA -0.227 4.083 4.320 -0.017 0.000 0.216 69 A C 2.163 179.706 177.584 -0.069 0.000 1.186 69 A CA 1.725 53.714 52.037 -0.081 0.000 0.620 69 A CB -0.292 18.676 19.000 -0.053 0.000 0.822 69 A HN 0.538 nan 8.150 nan 0.000 0.443 70 Q N -0.837 118.905 119.800 -0.096 0.000 2.390 70 Q HA 0.208 4.538 4.340 -0.017 0.000 0.216 70 Q C 1.324 177.331 176.000 0.012 0.000 0.916 70 Q CA 0.280 56.079 55.803 -0.006 0.000 0.911 70 Q CB -0.077 28.727 28.738 0.109 0.000 1.035 70 Q HN 0.526 nan 8.270 nan 0.000 0.541 71 G N 2.040 110.782 108.800 -0.096 0.000 2.588 71 G HA2 0.208 4.158 3.960 -0.017 0.000 0.281 71 G HA3 0.208 4.158 3.960 -0.017 0.000 0.281 71 G C -0.057 174.839 174.900 -0.006 0.000 1.236 71 G CA -0.373 44.737 45.100 0.017 0.000 0.969 71 G HN 0.484 nan 8.290 nan 0.000 0.504 72 N N -1.821 116.896 118.700 0.029 0.000 2.390 72 N HA 0.405 5.135 4.740 -0.017 0.000 0.259 72 N C 0.261 175.778 175.510 0.013 0.000 1.395 72 N CA -0.302 52.755 53.050 0.012 0.000 0.852 72 N CB 0.926 39.424 38.487 0.019 0.000 1.371 72 N HN 0.593 nan 8.380 nan 0.000 0.491 73 A N 0.504 123.337 122.820 0.023 0.000 2.540 73 A HA 0.030 4.340 4.320 -0.017 0.000 0.239 73 A C 0.829 178.416 177.584 0.005 0.000 1.061 73 A CA 0.054 52.105 52.037 0.023 0.000 0.758 73 A CB 0.232 19.273 19.000 0.067 0.000 0.991 73 A HN 0.416 nan 8.150 nan 0.000 0.502 74 D N 1.085 121.467 120.400 -0.029 0.000 2.144 74 D HA 0.081 4.711 4.640 -0.017 0.000 0.200 74 D C 0.742 177.105 176.300 0.105 0.000 0.978 74 D CA 2.003 56.011 54.000 0.014 0.000 0.833 74 D CB 0.106 40.878 40.800 -0.047 0.000 0.961 74 D HN 0.692 nan 8.370 nan 0.000 0.470 75 A N 0.358 123.216 122.820 0.063 0.000 2.427 75 A HA 0.562 4.872 4.320 -0.017 0.000 0.298 75 A C -1.257 176.501 177.584 0.290 0.000 1.036 75 A CA -0.551 51.620 52.037 0.223 0.000 0.701 75 A CB 1.345 20.493 19.000 0.246 0.000 1.250 75 A HN 0.009 nan 8.150 nan 0.000 0.412 76 L N 1.797 123.166 121.223 0.243 0.000 2.334 76 L HA 0.664 4.993 4.340 -0.017 0.000 0.276 76 L C -0.381 176.590 176.870 0.169 0.000 1.014 76 L CA -0.619 54.335 54.840 0.190 0.000 0.815 76 L CB 2.137 44.252 42.059 0.093 0.000 1.268 76 L HN 0.439 nan 8.230 nan 0.000 0.428 77 V N 4.059 124.041 119.914 0.113 0.000 2.417 77 V HA 0.410 4.520 4.120 -0.017 0.000 0.291 77 V C -0.168 175.867 176.094 -0.097 0.000 1.024 77 V CA -0.568 61.736 62.300 0.007 0.000 0.861 77 V CB 1.597 33.388 31.823 -0.052 0.000 0.985 77 V HN 0.461 nan 8.190 nan 0.000 0.436 78 L N 4.609 125.731 121.223 -0.168 0.000 2.264 78 L HA 0.627 4.957 4.340 -0.017 0.000 0.287 78 L C 0.708 177.389 176.870 -0.315 0.000 1.039 78 L CA -0.236 54.463 54.840 -0.236 0.000 0.829 78 L CB 1.243 43.105 42.059 -0.330 0.000 1.211 78 L HN 0.750 nan 8.230 nan 0.000 0.427 79 A N 1.752 124.457 122.820 -0.192 0.000 2.631 79 A HA 0.333 4.643 4.320 -0.017 0.000 0.294 79 A C 0.665 178.229 177.584 -0.033 0.000 1.156 79 A CA -0.273 51.691 52.037 -0.121 0.000 0.963 79 A CB -0.022 18.882 19.000 -0.159 0.000 1.202 79 A HN 0.636 nan 8.150 nan 0.000 0.523 80 T N -2.743 111.805 114.554 -0.010 0.000 2.884 80 T HA 0.595 4.935 4.350 -0.017 0.000 0.277 80 T C -3.003 171.579 174.700 -0.196 0.000 0.976 80 T CA -2.278 59.768 62.100 -0.090 0.000 0.956 80 T CB 0.493 69.319 68.868 -0.070 0.000 1.113 80 T HN -0.021 nan 8.240 nan 0.000 0.554 81 P HA 0.135 nan 4.420 nan 0.000 0.264 81 P C 0.587 177.508 177.300 -0.631 0.000 1.183 81 P CA 0.067 62.391 63.100 -1.294 0.000 0.763 81 P CB 0.314 31.245 31.700 -1.282 0.000 0.807 82 S N 2.563 117.907 115.700 -0.592 0.000 2.382 82 S HA -0.115 4.345 4.470 -0.017 0.000 0.228 82 S C 2.230 176.579 174.600 -0.417 0.000 1.027 82 S CA 1.428 59.143 58.200 -0.809 0.000 0.991 82 S CB -1.041 62.021 63.200 -0.230 0.000 0.823 82 S HN 0.716 nan 8.310 nan 0.000 0.469 83 G N 1.835 110.679 108.800 0.074 0.000 2.499 83 G HA2 -0.158 3.792 3.960 -0.017 0.000 0.221 83 G HA3 -0.158 3.792 3.960 -0.017 0.000 0.221 83 G C 1.203 176.346 174.900 0.405 0.000 1.109 83 G CA 0.693 45.990 45.100 0.329 0.000 0.749 83 G HN 0.497 nan 8.290 nan 0.000 0.568 84 L N -0.942 120.450 121.223 0.281 0.000 2.341 84 L HA 0.115 4.445 4.340 -0.017 0.000 0.214 84 L C 2.397 179.420 176.870 0.254 0.000 1.115 84 L CA 0.298 55.321 54.840 0.305 0.000 0.820 84 L CB -0.541 41.615 42.059 0.162 0.000 0.944 84 L HN 0.288 nan 8.230 nan 0.000 0.452 85 H N 0.528 119.628 119.070 0.051 0.000 2.321 85 H HA -0.182 4.364 4.556 -0.015 0.000 0.295 85 H C -0.496 174.783 175.328 -0.081 0.000 1.102 85 H CA 1.480 57.520 56.048 -0.014 0.000 1.266 85 H CB -1.094 28.656 29.762 -0.021 0.000 1.363 85 H HN 0.312 nan 8.280 nan 0.000 0.492 86 P HA -0.168 nan 4.420 nan 0.000 0.217 86 P C 0.633 177.704 177.300 -0.381 0.000 1.151 86 P CA 1.314 64.186 63.100 -0.379 0.000 0.828 86 P CB -0.234 31.012 31.700 -0.757 0.000 0.788 87 W N -0.139 121.206 121.300 0.075 0.000 2.443 87 W HA 0.019 4.668 4.660 -0.019 0.000 0.296 87 W C 2.608 179.151 176.519 0.039 0.000 1.202 87 W CA 0.232 57.609 57.345 0.053 0.000 1.312 87 W CB -0.949 28.553 29.460 0.070 0.000 1.120 87 W HN -0.061 nan 8.180 nan 0.000 0.536 88 Q N 0.516 120.455 119.800 0.233 0.000 2.096 88 Q HA -0.200 4.129 4.340 -0.017 0.000 0.204 88 Q C 2.445 178.485 176.000 0.068 0.000 0.982 88 Q CA 1.823 57.702 55.803 0.125 0.000 0.850 88 Q CB -0.624 28.171 28.738 0.095 0.000 0.901 88 Q HN 0.323 nan 8.270 nan 0.000 0.422 89 A N 0.712 123.553 122.820 0.035 0.000 1.933 89 A HA -0.172 4.138 4.320 -0.017 0.000 0.218 89 A C 1.998 179.581 177.584 -0.001 0.000 1.175 89 A CA 1.203 53.238 52.037 -0.003 0.000 0.628 89 A CB -0.538 18.439 19.000 -0.040 0.000 0.814 89 A HN 0.317 nan 8.150 nan 0.000 0.444 90 I N -0.859 119.722 120.570 0.018 0.000 2.353 90 I HA -0.190 3.970 4.170 -0.017 0.000 0.248 90 I C 2.455 178.606 176.117 0.056 0.000 1.119 90 I CA 1.471 62.794 61.300 0.038 0.000 1.417 90 I CB -0.227 37.828 38.000 0.092 0.000 1.078 90 I HN 0.515 nan 8.210 nan 0.000 0.421 91 E N 1.097 121.343 120.200 0.078 0.000 2.031 91 E HA -0.193 4.147 4.350 -0.017 0.000 0.193 91 E C 2.329 178.938 176.600 0.015 0.000 0.994 91 E CA 1.668 58.098 56.400 0.049 0.000 0.800 91 E CB 0.100 29.833 29.700 0.055 0.000 0.752 91 E HN 0.219 nan 8.360 nan 0.000 0.447 92 V N 1.579 121.499 119.914 0.010 0.000 2.250 92 V HA -0.348 3.762 4.120 -0.017 0.000 0.250 92 V C 2.528 178.608 176.094 -0.024 0.000 1.060 92 V CA 2.113 64.409 62.300 -0.007 0.000 1.030 92 V CB -1.031 30.794 31.823 0.004 0.000 0.643 92 V HN 0.505 nan 8.190 nan 0.000 0.445 93 A N -1.347 121.459 122.820 -0.023 0.000 2.024 93 A HA -0.318 3.992 4.320 -0.017 0.000 0.220 93 A C 2.162 179.721 177.584 -0.041 0.000 1.164 93 A CA 2.189 54.200 52.037 -0.043 0.000 0.643 93 A CB -0.489 18.486 19.000 -0.041 0.000 0.806 93 A HN 0.639 nan 8.150 nan 0.000 0.451 94 Q N -1.033 118.753 119.800 -0.023 0.000 2.137 94 Q HA 0.162 4.492 4.340 -0.017 0.000 0.198 94 Q C 1.818 177.801 176.000 -0.029 0.000 0.960 94 Q CA 0.956 56.748 55.803 -0.020 0.000 0.847 94 Q CB -0.224 28.513 28.738 -0.003 0.000 0.915 94 Q HN 0.617 nan 8.270 nan 0.000 0.448 95 A N -0.083 122.717 122.820 -0.033 0.000 2.268 95 A HA 0.277 4.587 4.320 -0.017 0.000 0.221 95 A C 1.241 178.791 177.584 -0.056 0.000 1.287 95 A CA 0.597 52.608 52.037 -0.042 0.000 0.902 95 A CB -1.146 17.828 19.000 -0.045 0.000 0.877 95 A HN 0.465 nan 8.150 nan 0.000 0.487 96 G N -0.049 108.712 108.800 -0.065 0.000 2.269 96 G HA2 -0.296 3.654 3.960 -0.017 0.000 0.277 96 G HA3 -0.296 3.654 3.960 -0.017 0.000 0.277 96 G C 0.277 175.088 174.900 -0.148 0.000 1.008 96 G CA 0.649 45.691 45.100 -0.097 0.000 0.774 96 G HN 0.619 nan 8.290 nan 0.000 0.511 97 R N -0.143 120.279 120.500 -0.130 0.000 2.643 97 R HA 0.465 4.794 4.340 -0.017 0.000 0.272 97 R C 0.385 176.580 176.300 -0.174 0.000 0.995 97 R CA -0.908 55.102 56.100 -0.151 0.000 1.032 97 R CB 0.621 30.894 30.300 -0.044 0.000 1.126 97 R HN 0.439 nan 8.270 nan 0.000 0.505 98 H N 0.003 119.099 119.070 0.043 0.000 2.745 98 H HA 0.219 4.765 4.556 -0.017 0.000 0.373 98 H C -0.099 175.296 175.328 0.113 0.000 1.226 98 H CA 0.007 56.103 56.048 0.080 0.000 1.435 98 H CB 0.875 30.729 29.762 0.154 0.000 1.461 98 H HN 0.075 nan 8.280 nan 0.000 0.616 99 V N 2.114 122.185 119.914 0.261 0.000 2.623 99 V HA 0.137 4.247 4.120 -0.017 0.000 0.304 99 V C -0.266 175.996 176.094 0.280 0.000 1.054 99 V CA -0.758 61.657 62.300 0.191 0.000 0.882 99 V CB 2.143 34.010 31.823 0.073 0.000 1.002 99 V HN 0.448 nan 8.190 nan 0.000 0.424 100 V N 3.486 123.558 119.914 0.263 0.000 2.284 100 V HA 0.373 4.483 4.120 -0.017 0.000 0.274 100 V C 0.352 176.487 176.094 0.069 0.000 1.023 100 V CA -0.223 62.236 62.300 0.264 0.000 0.808 100 V CB 1.478 33.431 31.823 0.217 0.000 1.035 100 V HN 0.869 nan 8.190 nan 0.000 0.445 101 S N 3.749 119.462 115.700 0.022 0.000 2.545 101 S HA 0.340 4.800 4.470 -0.017 0.000 0.275 101 S C 0.187 174.706 174.600 -0.135 0.000 1.299 101 S CA -0.521 57.592 58.200 -0.145 0.000 1.048 101 S CB 0.755 63.889 63.200 -0.110 0.000 0.938 101 S HN 0.694 nan 8.310 nan 0.000 0.496 102 E N 2.178 122.230 120.200 -0.246 0.000 2.408 102 E HA 0.088 4.428 4.350 -0.017 0.000 0.259 102 E C 0.012 176.684 176.600 0.120 0.000 1.110 102 E CA -0.086 56.300 56.400 -0.023 0.000 0.929 102 E CB 0.495 30.241 29.700 0.076 0.000 0.971 102 E HN 0.688 nan 8.360 nan 0.000 0.438 103 K N 1.599 122.082 120.400 0.138 0.000 2.295 103 K HA 0.305 4.615 4.320 -0.017 0.000 0.270 103 K C -2.321 174.405 176.600 0.211 0.000 1.011 103 K CA -1.127 55.240 56.287 0.132 0.000 0.953 103 K CB -0.003 32.501 32.500 0.006 0.000 0.956 103 K HN 0.093 nan 8.250 nan 0.000 0.477 104 P HA 0.059 nan 4.420 nan 0.000 0.281 104 P C 0.547 177.957 177.300 0.184 0.000 1.264 104 P CA -0.820 62.352 63.100 0.121 0.000 0.824 104 P CB 1.062 32.819 31.700 0.095 0.000 1.092 105 M N -0.185 119.495 119.600 0.133 0.000 2.202 105 M HA 0.050 4.520 4.480 -0.017 0.000 0.262 105 M C 0.408 176.781 176.300 0.122 0.000 1.063 105 M CA 1.736 57.117 55.300 0.135 0.000 1.097 105 M CB -0.453 32.177 32.600 0.050 0.000 1.382 105 M HN 0.281 nan 8.290 nan 0.000 0.413 106 A N 0.012 122.871 122.820 0.065 0.000 2.599 106 A HA 0.529 4.839 4.320 -0.017 0.000 0.290 106 A C 0.439 178.049 177.584 0.044 0.000 1.101 106 A CA -0.076 51.966 52.037 0.007 0.000 0.674 106 A CB 0.635 19.603 19.000 -0.054 0.000 1.277 106 A HN 0.364 nan 8.150 nan 0.000 0.419 107 T N -1.999 112.585 114.554 0.050 0.000 3.022 107 T HA 0.339 4.679 4.350 -0.017 0.000 0.250 107 T C 0.573 175.343 174.700 0.117 0.000 1.060 107 T CA 0.317 62.484 62.100 0.112 0.000 1.013 107 T CB -0.106 68.842 68.868 0.135 0.000 0.982 107 T HN 0.588 nan 8.240 nan 0.000 0.508 108 R N -0.186 120.361 120.500 0.078 0.000 2.621 108 R HA 0.349 4.678 4.340 -0.017 0.000 0.292 108 R C 0.234 176.603 176.300 0.116 0.000 0.969 108 R CA -0.911 55.246 56.100 0.096 0.000 0.887 108 R CB 1.451 31.789 30.300 0.064 0.000 1.180 108 R HN 0.305 nan 8.270 nan 0.000 0.450 109 W N 3.938 125.216 121.300 -0.037 0.000 2.363 109 W HA -0.146 4.503 4.660 -0.018 0.000 0.296 109 W C 0.480 176.968 176.519 -0.051 0.000 1.212 109 W CA 1.310 58.626 57.345 -0.048 0.000 1.260 109 W CB 0.411 29.840 29.460 -0.051 0.000 1.131 109 W HN 0.619 nan 8.180 nan 0.000 0.530 110 E N 0.847 120.995 120.200 -0.085 0.000 2.106 110 E HA -0.171 4.169 4.350 -0.017 0.000 0.192 110 E C 1.554 178.002 176.600 -0.252 0.000 0.984 110 E CA 1.395 57.660 56.400 -0.226 0.000 0.806 110 E CB -0.545 29.125 29.700 -0.049 0.000 0.750 110 E HN 0.339 nan 8.360 nan 0.000 0.458 111 D N 0.266 120.551 120.400 -0.192 0.000 2.084 111 D HA -0.108 4.522 4.640 -0.017 0.000 0.194 111 D C 1.997 178.085 176.300 -0.354 0.000 0.990 111 D CA 1.483 55.287 54.000 -0.327 0.000 0.826 111 D CB -0.804 39.816 40.800 -0.299 0.000 0.971 111 D HN 0.265 nan 8.370 nan 0.000 0.453 112 G N 1.301 109.941 108.800 -0.266 0.000 2.624 112 G HA2 -0.364 3.586 3.960 -0.017 0.000 0.221 112 G HA3 -0.364 3.586 3.960 -0.017 0.000 0.221 112 G C 1.587 176.271 174.900 -0.360 0.000 1.169 112 G CA 1.314 46.258 45.100 -0.260 0.000 0.771 112 G HN 0.285 nan 8.290 nan 0.000 0.598 113 K N -0.244 119.832 120.400 -0.541 0.000 2.097 113 K HA -0.050 4.260 4.320 -0.017 0.000 0.206 113 K C 2.620 179.028 176.600 -0.319 0.000 1.049 113 K CA 1.024 57.003 56.287 -0.514 0.000 0.933 113 K CB -0.140 31.954 32.500 -0.677 0.000 0.717 113 K HN 0.242 nan 8.250 nan 0.000 0.442 114 R N 1.121 121.444 120.500 -0.294 0.000 2.073 114 R HA -0.115 4.214 4.340 -0.017 0.000 0.234 114 R C 2.317 178.495 176.300 -0.204 0.000 1.134 114 R CA 1.610 57.580 56.100 -0.217 0.000 0.952 114 R CB -0.149 30.029 30.300 -0.204 0.000 0.850 114 R HN 0.104 nan 8.270 nan 0.000 0.433 115 M N -0.244 119.203 119.600 -0.255 0.000 2.073 115 M HA -0.209 4.261 4.480 -0.017 0.000 0.258 115 M C 2.222 178.435 176.300 -0.144 0.000 1.070 115 M CA 1.766 56.949 55.300 -0.195 0.000 1.103 115 M CB -0.563 31.922 32.600 -0.191 0.000 1.321 115 M HN -0.022 nan 8.290 nan 0.000 0.405 116 V N 0.371 120.191 119.914 -0.157 0.000 2.332 116 V HA -0.256 3.854 4.120 -0.017 0.000 0.248 116 V C 2.654 178.683 176.094 -0.108 0.000 1.055 116 V CA 1.674 63.898 62.300 -0.127 0.000 1.038 116 V CB -0.803 30.940 31.823 -0.133 0.000 0.651 116 V HN 0.397 nan 8.190 nan 0.000 0.450 117 K N 0.107 120.438 120.400 -0.114 0.000 2.057 117 K HA -0.111 4.199 4.320 -0.017 0.000 0.207 117 K C 2.299 178.859 176.600 -0.066 0.000 1.049 117 K CA 1.655 57.892 56.287 -0.084 0.000 0.931 117 K CB -0.731 31.720 32.500 -0.082 0.000 0.714 117 K HN 0.476 nan 8.250 nan 0.000 0.440 118 A N 0.963 123.742 122.820 -0.069 0.000 1.851 118 A HA -0.223 4.087 4.320 -0.017 0.000 0.216 118 A C 2.699 180.252 177.584 -0.052 0.000 1.195 118 A CA 2.029 54.036 52.037 -0.050 0.000 0.622 118 A CB -1.222 17.753 19.000 -0.043 0.000 0.831 118 A HN 0.444 nan 8.150 nan 0.000 0.444 119 C N -0.568 118.695 119.300 -0.062 0.000 2.403 119 C HA -0.134 4.316 4.460 -0.017 0.000 0.277 119 C C 2.396 177.352 174.990 -0.057 0.000 1.248 119 C CA 1.220 60.201 59.018 -0.061 0.000 1.762 119 C CB -1.457 26.240 27.740 -0.072 0.000 2.014 119 C HN 0.621 nan 8.230 nan 0.000 0.486 120 D N 0.354 120.719 120.400 -0.058 0.000 2.097 120 D HA -0.106 4.524 4.640 -0.017 0.000 0.195 120 D C 2.147 178.423 176.300 -0.040 0.000 0.989 120 D CA 1.226 55.197 54.000 -0.049 0.000 0.827 120 D CB -0.394 40.375 40.800 -0.051 0.000 0.966 120 D HN 0.539 nan 8.370 nan 0.000 0.456 121 E N -0.199 119.978 120.200 -0.039 0.000 2.077 121 E HA -0.069 4.271 4.350 -0.017 0.000 0.193 121 E C 1.820 178.401 176.600 -0.032 0.000 0.989 121 E CA 1.116 57.497 56.400 -0.031 0.000 0.800 121 E CB -0.033 29.651 29.700 -0.027 0.000 0.746 121 E HN 0.210 nan 8.360 nan 0.000 0.452 122 A N -0.506 122.291 122.820 -0.039 0.000 2.169 122 A HA 0.216 4.526 4.320 -0.017 0.000 0.212 122 A C 1.780 179.333 177.584 -0.051 0.000 1.153 122 A CA 0.914 52.923 52.037 -0.046 0.000 0.756 122 A CB -0.371 18.597 19.000 -0.054 0.000 0.813 122 A HN 0.366 nan 8.150 nan 0.000 0.471 123 G N -1.374 107.400 108.800 -0.042 0.000 2.148 123 G HA2 -0.226 3.723 3.960 -0.017 0.000 0.254 123 G HA3 -0.226 3.723 3.960 -0.017 0.000 0.254 123 G C 0.399 175.280 174.900 -0.032 0.000 0.981 123 G CA 0.425 45.506 45.100 -0.031 0.000 0.670 123 G HN 0.670 nan 8.290 nan 0.000 0.528 124 V N -0.674 119.203 119.914 -0.061 0.000 3.610 124 V HA 0.761 4.871 4.120 -0.017 0.000 0.285 124 V C 1.023 177.168 176.094 0.084 0.000 1.012 124 V CA -0.410 61.842 62.300 -0.080 0.000 0.975 124 V CB 1.332 33.055 31.823 -0.167 0.000 1.247 124 V HN 0.364 nan 8.190 nan 0.000 0.424 125 R N 0.215 120.907 120.500 0.321 0.000 2.637 125 R HA 0.694 5.024 4.340 -0.017 0.000 0.291 125 R C -1.460 174.743 176.300 -0.162 0.000 0.963 125 R CA -0.473 55.620 56.100 -0.011 0.000 0.901 125 R CB 1.543 31.755 30.300 -0.146 0.000 1.160 125 R HN 0.505 nan 8.270 nan 0.000 0.457 126 L N 4.091 125.079 121.223 -0.392 0.000 2.349 126 L HA 0.613 4.943 4.340 -0.017 0.000 0.278 126 L C -1.803 174.794 176.870 -0.455 0.000 0.996 126 L CA -0.141 54.530 54.840 -0.282 0.000 0.825 126 L CB 0.916 42.887 42.059 -0.147 0.000 1.243 126 L HN 0.518 nan 8.230 nan 0.000 0.412 127 F N 4.267 124.253 119.950 0.059 0.000 2.508 127 F HA 0.716 5.232 4.527 -0.017 0.000 0.325 127 F C -0.124 175.716 175.800 0.066 0.000 1.090 127 F CA -0.994 57.057 58.000 0.086 0.000 0.945 127 F CB 2.125 41.202 39.000 0.128 0.000 1.156 127 F HN 0.124 nan 8.300 nan 0.000 0.463 128 V N 3.180 123.232 119.914 0.230 0.000 2.417 128 V HA 0.311 4.421 4.120 -0.017 0.000 0.291 128 V C -0.310 175.786 176.094 0.003 0.000 1.024 128 V CA -1.046 61.310 62.300 0.095 0.000 0.861 128 V CB 1.564 33.422 31.823 0.057 0.000 0.985 128 V HN 0.523 nan 8.190 nan 0.000 0.436 129 V N 6.319 126.118 119.914 -0.191 0.000 2.403 129 V HA 0.186 4.296 4.120 -0.017 0.000 0.265 129 V C 0.420 176.279 176.094 -0.391 0.000 1.034 129 V CA -0.022 61.898 62.300 -0.634 0.000 1.036 129 V CB 0.038 31.644 31.823 -0.362 0.000 1.032 129 V HN 0.751 nan 8.190 nan 0.000 0.478 130 K N 6.055 126.194 120.400 -0.435 0.000 2.624 130 K HA 0.228 4.538 4.320 -0.017 0.000 0.200 130 K C 0.881 177.329 176.600 -0.254 0.000 1.036 130 K CA -0.355 55.824 56.287 -0.180 0.000 1.029 130 K CB 1.445 33.866 32.500 -0.133 0.000 1.317 130 K HN 0.735 nan 8.250 nan 0.000 0.555 131 Q N 0.290 119.881 119.800 -0.349 0.000 2.432 131 Q HA -0.027 4.303 4.340 -0.017 0.000 0.205 131 Q C 0.223 176.068 176.000 -0.260 0.000 0.945 131 Q CA 0.993 56.603 55.803 -0.323 0.000 0.924 131 Q CB 0.128 28.541 28.738 -0.543 0.000 1.016 131 Q HN 0.173 nan 8.270 nan 0.000 0.503 132 N N 1.555 120.033 118.700 -0.369 0.000 2.396 132 N HA -0.015 4.715 4.740 -0.017 0.000 0.180 132 N C 1.488 176.848 175.510 -0.250 0.000 1.028 132 N CA 0.555 53.416 53.050 -0.315 0.000 0.893 132 N CB -0.078 38.162 38.487 -0.411 0.000 0.967 132 N HN 0.306 nan 8.380 nan 0.000 0.440 133 R N 0.192 120.465 120.500 -0.379 0.000 2.127 133 R HA -0.006 4.324 4.340 -0.017 0.000 0.238 133 R C 1.021 177.245 176.300 -0.127 0.000 1.134 133 R CA 0.902 56.630 56.100 -0.621 0.000 0.975 133 R CB -0.032 29.660 30.300 -1.013 0.000 0.865 133 R HN 0.195 nan 8.270 nan 0.000 0.447 134 R N 0.965 121.453 120.500 -0.020 0.000 2.310 134 R HA 0.094 4.424 4.340 -0.017 0.000 0.202 134 R C 0.047 176.463 176.300 0.193 0.000 0.933 134 R CA -0.051 56.134 56.100 0.141 0.000 1.054 134 R CB -0.587 29.812 30.300 0.166 0.000 0.985 134 R HN 0.406 nan 8.270 nan 0.000 0.489 135 N N 0.990 119.715 118.700 0.041 0.000 2.294 135 N HA -0.063 4.667 4.740 -0.017 0.000 0.248 135 N C 1.161 176.577 175.510 -0.157 0.000 1.242 135 N CA 0.175 53.131 53.050 -0.157 0.000 0.848 135 N CB 0.704 39.093 38.487 -0.164 0.000 1.084 135 N HN 0.041 nan 8.380 nan 0.000 0.457 136 A N 2.574 125.122 122.820 -0.453 0.000 1.859 136 A HA -0.291 4.018 4.320 -0.017 0.000 0.218 136 A C 2.394 179.915 177.584 -0.105 0.000 1.209 136 A CA 2.615 54.512 52.037 -0.234 0.000 0.639 136 A CB -1.548 17.247 19.000 -0.343 0.000 0.835 136 A HN 0.899 nan 8.150 nan 0.000 0.450 137 T N -1.090 113.391 114.554 -0.121 0.000 2.665 137 T HA -0.169 4.171 4.350 -0.017 0.000 0.268 137 T C 1.810 176.541 174.700 0.052 0.000 1.035 137 T CA 1.817 63.890 62.100 -0.046 0.000 1.151 137 T CB -0.784 68.064 68.868 -0.034 0.000 0.862 137 T HN 0.330 nan 8.240 nan 0.000 0.438 138 L N 0.369 121.642 121.223 0.083 0.000 2.093 138 L HA -0.044 4.286 4.340 -0.017 0.000 0.208 138 L C 3.369 180.371 176.870 0.221 0.000 1.085 138 L CA 1.110 56.065 54.840 0.191 0.000 0.755 138 L CB -0.725 41.507 42.059 0.289 0.000 0.904 138 L HN 0.217 nan 8.230 nan 0.000 0.435 139 Q N 0.247 120.169 119.800 0.204 0.000 2.170 139 Q HA -0.139 4.191 4.340 -0.017 0.000 0.203 139 Q C 2.388 178.460 176.000 0.121 0.000 0.976 139 Q CA 1.431 57.347 55.803 0.189 0.000 0.858 139 Q CB -0.224 28.620 28.738 0.177 0.000 0.907 139 Q HN 0.555 nan 8.270 nan 0.000 0.433 140 L N -0.453 120.832 121.223 0.103 0.000 2.056 140 L HA -0.159 4.170 4.340 -0.017 0.000 0.207 140 L C 2.411 179.473 176.870 0.319 0.000 1.078 140 L CA 0.703 55.627 54.840 0.141 0.000 0.749 140 L CB -0.481 41.569 42.059 -0.016 0.000 0.901 140 L HN 0.010 nan 8.230 nan 0.000 0.433 141 V N 0.003 120.100 119.914 0.306 0.000 2.343 141 V HA -0.286 3.823 4.120 -0.017 0.000 0.247 141 V C 2.547 178.693 176.094 0.087 0.000 1.051 141 V CA 1.916 64.392 62.300 0.294 0.000 1.036 141 V CB -0.515 31.448 31.823 0.233 0.000 0.654 141 V HN 0.379 nan 8.190 nan 0.000 0.451 142 K N 0.874 121.249 120.400 -0.042 0.000 2.026 142 K HA -0.190 4.120 4.320 -0.017 0.000 0.208 142 K C 2.056 178.599 176.600 -0.095 0.000 1.048 142 K CA 1.702 57.854 56.287 -0.225 0.000 0.929 142 K CB -0.343 31.954 32.500 -0.338 0.000 0.713 142 K HN 0.303 nan 8.250 nan 0.000 0.439 143 K N -0.012 120.383 120.400 -0.009 0.000 2.032 143 K HA -0.058 4.252 4.320 -0.017 0.000 0.209 143 K C 2.043 178.626 176.600 -0.029 0.000 1.048 143 K CA 1.568 57.849 56.287 -0.010 0.000 0.927 143 K CB -0.501 32.002 32.500 0.005 0.000 0.712 143 K HN 0.279 nan 8.250 nan 0.000 0.441 144 A N 0.984 123.809 122.820 0.008 0.000 1.873 144 A HA -0.223 4.087 4.320 -0.017 0.000 0.218 144 A C 2.190 179.779 177.584 0.008 0.000 1.193 144 A CA 1.868 53.846 52.037 -0.099 0.000 0.629 144 A CB -0.846 18.052 19.000 -0.170 0.000 0.826 144 A HN 0.258 nan 8.150 nan 0.000 0.447 145 I N -0.553 120.082 120.570 0.107 0.000 2.163 145 I HA -0.292 3.868 4.170 -0.017 0.000 0.243 145 I C 2.512 178.609 176.117 -0.033 0.000 1.085 145 I CA 1.890 63.224 61.300 0.057 0.000 1.347 145 I CB -0.505 37.416 38.000 -0.131 0.000 1.044 145 I HN 0.415 nan 8.210 nan 0.000 0.408 146 E N 0.401 120.562 120.200 -0.065 0.000 2.110 146 E HA -0.272 4.068 4.350 -0.017 0.000 0.193 146 E C 2.004 178.575 176.600 -0.048 0.000 0.988 146 E CA 0.993 57.356 56.400 -0.061 0.000 0.804 146 E CB -0.123 29.543 29.700 -0.056 0.000 0.745 146 E HN 0.533 nan 8.360 nan 0.000 0.458 147 Q N -0.558 119.209 119.800 -0.055 0.000 2.541 147 Q HA 0.003 4.333 4.340 -0.017 0.000 0.215 147 Q C 0.903 176.862 176.000 -0.068 0.000 0.977 147 Q CA 0.483 56.248 55.803 -0.063 0.000 0.934 147 Q CB 0.277 28.962 28.738 -0.089 0.000 0.988 147 Q HN 0.421 nan 8.270 nan 0.000 0.521 148 G N 0.987 109.755 108.800 -0.052 0.000 2.153 148 G HA2 -0.361 3.589 3.960 -0.017 0.000 0.252 148 G HA3 -0.361 3.589 3.960 -0.017 0.000 0.252 148 G C 0.704 175.570 174.900 -0.057 0.000 0.994 148 G CA 0.522 45.595 45.100 -0.045 0.000 0.698 148 G HN 0.382 nan 8.290 nan 0.000 0.521 149 R N -1.215 119.220 120.500 -0.107 0.000 2.189 149 R HA 0.134 4.464 4.340 -0.017 0.000 0.218 149 R C 1.884 178.104 176.300 -0.134 0.000 1.074 149 R CA 1.262 57.215 56.100 -0.246 0.000 0.991 149 R CB -0.197 29.678 30.300 -0.708 0.000 0.883 149 R HN 0.485 nan 8.270 nan 0.000 0.457 150 F N 0.261 120.179 119.950 -0.054 0.000 2.664 150 F HA 0.156 4.673 4.527 -0.017 0.000 0.296 150 F C 1.833 177.533 175.800 -0.166 0.000 1.125 150 F CA 0.688 58.639 58.000 -0.083 0.000 1.444 150 F CB -0.072 38.821 39.000 -0.178 0.000 1.114 150 F HN 0.160 nan 8.300 nan 0.000 0.576 151 G N 0.596 109.398 108.800 0.004 0.000 2.575 151 G HA2 -0.382 3.567 3.960 -0.017 0.000 0.267 151 G HA3 -0.382 3.567 3.960 -0.017 0.000 0.267 151 G C -0.157 174.643 174.900 -0.166 0.000 1.264 151 G CA -0.225 44.830 45.100 -0.076 0.000 0.935 151 G HN 0.369 nan 8.290 nan 0.000 0.568 152 R N 0.029 120.384 120.500 -0.241 0.000 2.484 152 R HA 0.413 4.743 4.340 -0.017 0.000 0.293 152 R C 0.575 176.477 176.300 -0.664 0.000 1.023 152 R CA 0.158 56.040 56.100 -0.364 0.000 1.037 152 R CB -0.242 29.936 30.300 -0.204 0.000 0.951 152 R HN 0.442 nan 8.270 nan 0.000 0.418 153 I N 5.979 126.206 120.570 -0.572 0.000 2.428 153 I HA 0.080 4.240 4.170 -0.017 0.000 0.289 153 I C 0.056 175.949 176.117 -0.374 0.000 1.019 153 I CA -0.216 60.744 61.300 -0.568 0.000 1.351 153 I CB 0.925 38.569 38.000 -0.593 0.000 1.412 153 I HN 0.745 nan 8.210 nan 0.000 0.513 154 Y N 4.370 124.603 120.300 -0.111 0.000 2.609 154 Y HA 0.353 4.892 4.550 -0.017 0.000 0.281 154 Y C 0.403 176.283 175.900 -0.033 0.000 1.132 154 Y CA -0.347 57.728 58.100 -0.042 0.000 1.264 154 Y CB 0.239 38.685 38.460 -0.023 0.000 1.325 154 Y HN 0.494 nan 8.280 nan 0.000 0.514 155 M N -0.064 119.580 119.600 0.073 0.000 2.322 155 M HA 0.648 5.118 4.480 -0.017 0.000 0.285 155 M C -2.409 173.869 176.300 -0.036 0.000 1.119 155 M CA -0.734 54.601 55.300 0.058 0.000 0.953 155 M CB 1.941 34.601 32.600 0.101 0.000 1.701 155 M HN -0.232 nan 8.290 nan 0.000 0.479 156 V N 3.010 122.923 119.914 -0.001 0.000 2.569 156 V HA 0.781 4.890 4.120 -0.017 0.000 0.301 156 V C -0.879 175.275 176.094 0.099 0.000 1.044 156 V CA -0.495 61.780 62.300 -0.041 0.000 0.874 156 V CB 1.920 33.611 31.823 -0.219 0.000 1.002 156 V HN 0.886 nan 8.190 nan 0.000 0.424 157 T N 4.363 118.959 114.554 0.070 0.000 2.881 157 T HA 0.726 5.065 4.350 -0.017 0.000 0.290 157 T C -1.275 173.464 174.700 0.066 0.000 1.000 157 T CA -0.304 61.851 62.100 0.092 0.000 0.978 157 T CB 1.511 70.427 68.868 0.080 0.000 0.997 157 T HN 0.375 nan 8.240 nan 0.000 0.443 158 V N 6.031 125.986 119.914 0.067 0.000 2.448 158 V HA 0.588 4.698 4.120 -0.017 0.000 0.295 158 V C -0.575 175.444 176.094 -0.125 0.000 1.025 158 V CA -0.997 61.316 62.300 0.023 0.000 0.859 158 V CB 1.859 33.743 31.823 0.101 0.000 0.988 158 V HN 0.841 nan 8.190 nan 0.000 0.431 159 N N 3.242 121.771 118.700 -0.285 0.000 2.372 159 N HA 0.579 5.308 4.740 -0.017 0.000 0.285 159 N C -0.980 174.023 175.510 -0.846 0.000 1.008 159 N CA -0.348 52.283 53.050 -0.699 0.000 0.880 159 N CB 2.337 40.221 38.487 -1.006 0.000 1.239 159 N HN 0.356 nan 8.380 nan 0.000 0.484 160 V N 3.235 122.586 119.914 -0.938 0.000 2.327 160 V HA 0.386 4.496 4.120 -0.017 0.000 0.272 160 V C -1.070 174.656 176.094 -0.614 0.000 1.019 160 V CA -0.603 61.055 62.300 -1.070 0.000 0.814 160 V CB -0.259 30.734 31.823 -1.383 0.000 1.040 160 V HN 0.393 nan 8.190 nan 0.000 0.440 161 F N 3.455 123.222 119.950 -0.305 0.000 2.293 161 F HA 0.657 5.174 4.527 -0.017 0.000 0.370 161 F C -0.223 175.685 175.800 0.178 0.000 1.090 161 F CA -1.355 56.606 58.000 -0.065 0.000 1.133 161 F CB 0.666 39.665 39.000 -0.002 0.000 1.360 161 F HN 0.363 nan 8.300 nan 0.000 0.489 162 W N 0.466 121.803 121.300 0.063 0.000 3.207 162 W HA 0.664 5.312 4.660 -0.021 0.000 0.326 162 W C -0.606 175.895 176.519 -0.030 0.000 1.190 162 W CA -1.338 55.993 57.345 -0.022 0.000 1.011 162 W CB 1.280 30.687 29.460 -0.089 0.000 1.511 162 W HN -0.050 nan 8.180 nan 0.000 0.606 163 T N 3.297 117.931 114.554 0.134 0.000 2.881 163 T HA 0.521 4.860 4.350 -0.017 0.000 0.291 163 T C -0.620 174.035 174.700 -0.076 0.000 0.990 163 T CA -0.802 61.314 62.100 0.026 0.000 0.976 163 T CB 1.313 70.172 68.868 -0.016 0.000 0.970 163 T HN -0.004 nan 8.240 nan 0.000 0.438 164 R N 3.603 124.067 120.500 -0.059 0.000 2.473 164 R HA 0.433 4.763 4.340 -0.017 0.000 0.303 164 R C -2.887 173.427 176.300 0.023 0.000 1.002 164 R CA -2.194 53.793 56.100 -0.188 0.000 0.884 164 R CB 1.701 31.723 30.300 -0.464 0.000 1.173 164 R HN 0.405 nan 8.270 nan 0.000 0.464 165 P HA 0.142 nan 4.420 nan 0.000 0.277 165 P C 0.522 177.948 177.300 0.211 0.000 1.271 165 P CA -0.441 62.728 63.100 0.115 0.000 0.795 165 P CB 0.986 32.728 31.700 0.070 0.000 1.101 166 Q N 0.715 120.645 119.800 0.216 0.000 2.118 166 Q HA -0.253 4.076 4.340 -0.017 0.000 0.211 166 Q C 1.749 177.868 176.000 0.198 0.000 0.998 166 Q CA 2.300 58.251 55.803 0.247 0.000 0.872 166 Q CB -0.806 28.009 28.738 0.129 0.000 0.925 166 Q HN 0.445 nan 8.270 nan 0.000 0.414 167 E N -0.726 119.541 120.200 0.113 0.000 2.331 167 E HA -0.236 4.104 4.350 -0.017 0.000 0.199 167 E C 1.786 178.406 176.600 0.034 0.000 1.008 167 E CA 1.223 57.659 56.400 0.061 0.000 0.843 167 E CB -0.870 28.855 29.700 0.042 0.000 0.761 167 E HN 0.667 nan 8.360 nan 0.000 0.507 168 Y N 1.038 121.276 120.300 -0.103 0.000 2.184 168 Y HA -0.230 4.306 4.550 -0.022 0.000 0.290 168 Y C 1.845 177.576 175.900 -0.281 0.000 1.129 168 Y CA 1.469 59.419 58.100 -0.250 0.000 1.144 168 Y CB -0.526 37.680 38.460 -0.424 0.000 0.995 168 Y HN -0.128 nan 8.280 nan 0.000 0.513 169 Y N 0.603 120.803 120.300 -0.167 0.000 2.314 169 Y HA -0.135 4.412 4.550 -0.005 0.000 0.293 169 Y C 2.084 177.836 175.900 -0.247 0.000 1.129 169 Y CA 1.392 59.320 58.100 -0.287 0.000 1.201 169 Y CB -0.551 37.853 38.460 -0.092 0.000 0.999 169 Y HN 0.160 nan 8.280 nan 0.000 0.541 170 D N -0.145 120.257 120.400 0.004 0.000 2.350 170 D HA -0.085 4.545 4.640 -0.017 0.000 0.216 170 D C 2.057 178.312 176.300 -0.074 0.000 0.968 170 D CA 0.981 54.968 54.000 -0.021 0.000 0.894 170 D CB -0.281 40.526 40.800 0.010 0.000 0.909 170 D HN 0.354 nan 8.370 nan 0.000 0.520 171 A N -0.038 122.694 122.820 -0.146 0.000 2.172 171 A HA 0.341 4.650 4.320 -0.017 0.000 0.216 171 A C 1.013 178.537 177.584 -0.100 0.000 1.154 171 A CA 1.155 53.116 52.037 -0.127 0.000 0.701 171 A CB 0.108 19.007 19.000 -0.169 0.000 0.789 171 A HN 0.222 nan 8.150 nan 0.000 0.465 172 A N -2.332 120.403 122.820 -0.141 0.000 2.599 172 A HA 0.606 4.916 4.320 -0.017 0.000 0.294 172 A C 0.432 177.961 177.584 -0.090 0.000 1.055 172 A CA -0.487 51.517 52.037 -0.054 0.000 0.683 172 A CB 0.348 19.387 19.000 0.066 0.000 1.278 172 A HN 0.124 nan 8.150 nan 0.000 0.412 173 R N 0.825 121.339 120.500 0.023 0.000 2.115 173 R HA -0.094 4.236 4.340 -0.017 0.000 0.230 173 R C 1.864 178.214 176.300 0.083 0.000 1.111 173 R CA 2.059 58.179 56.100 0.034 0.000 0.976 173 R CB -0.117 30.215 30.300 0.053 0.000 0.870 173 R HN 0.914 nan 8.270 nan 0.000 0.445 174 W N 2.317 123.618 121.300 0.001 0.000 2.392 174 W HA -0.091 4.564 4.660 -0.007 0.000 0.279 174 W C -0.252 176.358 176.519 0.153 0.000 1.225 174 W CA 0.183 57.579 57.345 0.085 0.000 1.233 174 W CB -0.476 28.986 29.460 0.004 0.000 1.122 174 W HN -0.136 nan 8.180 nan 0.000 0.561 175 R N 1.228 121.323 120.500 -0.675 0.000 2.449 175 R HA 0.248 4.578 4.340 -0.017 0.000 0.296 175 R C 1.309 177.502 176.300 -0.179 0.000 1.047 175 R CA 1.100 56.766 56.100 -0.724 0.000 1.018 175 R CB 0.114 29.949 30.300 -0.775 0.000 0.962 175 R HN 0.337 nan 8.270 nan 0.000 0.428 176 G N 2.297 111.063 108.800 -0.057 0.000 2.213 176 G HA2 -0.292 3.658 3.960 -0.017 0.000 0.236 176 G HA3 -0.292 3.658 3.960 -0.017 0.000 0.236 176 G C 0.090 174.891 174.900 -0.163 0.000 0.991 176 G CA -0.162 44.889 45.100 -0.082 0.000 0.629 176 G HN 0.480 nan 8.290 nan 0.000 0.517 177 K N -0.479 119.908 120.400 -0.021 0.000 2.174 177 K HA 0.456 4.766 4.320 -0.017 0.000 0.275 177 K C 0.984 177.591 176.600 0.013 0.000 1.015 177 K CA -0.732 55.546 56.287 -0.016 0.000 0.933 177 K CB 0.561 33.197 32.500 0.227 0.000 1.025 177 K HN 0.269 nan 8.250 nan 0.000 0.463 178 W N 1.038 122.329 121.300 -0.016 0.000 2.355 178 W HA -0.174 4.484 4.660 -0.003 0.000 0.309 178 W C 2.020 178.485 176.519 -0.089 0.000 1.206 178 W CA 0.858 58.176 57.345 -0.045 0.000 1.284 178 W CB 0.178 29.585 29.460 -0.088 0.000 1.145 178 W HN 0.760 nan 8.180 nan 0.000 0.502 179 E N -0.517 119.664 120.200 -0.032 0.000 2.072 179 E HA -0.207 4.133 4.350 -0.017 0.000 0.191 179 E C 1.649 177.979 176.600 -0.451 0.000 0.985 179 E CA 1.669 57.799 56.400 -0.450 0.000 0.801 179 E CB -0.447 28.663 29.700 -0.983 0.000 0.750 179 E HN 0.394 nan 8.360 nan 0.000 0.452 180 W N -0.463 120.991 121.300 0.256 0.000 2.872 180 W HA 0.177 4.823 4.660 -0.023 0.000 0.266 180 W C 1.818 178.573 176.519 0.392 0.000 1.276 180 W CA -0.166 57.350 57.345 0.286 0.000 1.471 180 W CB 0.507 30.181 29.460 0.357 0.000 1.071 180 W HN 0.106 nan 8.180 nan 0.000 0.619 181 D N -2.092 118.630 120.400 0.537 0.000 2.954 181 D HA 0.271 4.901 4.640 -0.017 0.000 0.266 181 D C 1.198 177.718 176.300 0.367 0.000 1.277 181 D CA 2.024 56.333 54.000 0.516 0.000 1.130 181 D CB 0.316 41.309 40.800 0.321 0.000 1.440 181 D HN -0.024 nan 8.370 nan 0.000 0.427 182 G N -0.580 108.409 108.800 0.315 0.000 2.610 182 G HA2 0.286 4.236 3.960 -0.017 0.000 0.304 182 G HA3 0.286 4.236 3.960 -0.017 0.000 0.304 182 G C 0.363 175.418 174.900 0.258 0.000 1.309 182 G CA -0.069 45.263 45.100 0.386 0.000 0.906 182 G HN 0.650 nan 8.290 nan 0.000 0.521 183 G N -2.073 106.934 108.800 0.346 0.000 3.135 183 G HA2 0.769 4.719 3.960 -0.017 0.000 0.159 183 G HA3 0.769 4.719 3.960 -0.017 0.000 0.159 183 G C 1.516 176.602 174.900 0.309 0.000 1.244 183 G CA 1.335 46.581 45.100 0.244 0.000 0.965 183 G HN 1.985 nan 8.290 nan 0.000 0.599 184 A N -0.879 122.095 122.820 0.257 0.000 1.908 184 A HA 0.081 4.391 4.320 -0.017 0.000 0.218 184 A C 2.135 179.755 177.584 0.060 0.000 1.181 184 A CA 1.712 53.826 52.037 0.129 0.000 0.627 184 A CB -0.631 18.385 19.000 0.026 0.000 0.818 184 A HN 0.403 nan 8.150 nan 0.000 0.445 185 F N -1.107 118.963 119.950 0.201 0.000 2.098 185 F HA -0.062 4.454 4.527 -0.020 0.000 0.294 185 F C 2.561 178.423 175.800 0.103 0.000 1.107 185 F CA 1.890 59.968 58.000 0.130 0.000 1.234 185 F CB -0.399 38.680 39.000 0.131 0.000 1.002 185 F HN 0.208 nan 8.300 nan 0.000 0.472 186 M N -0.191 119.647 119.600 0.397 0.000 2.132 186 M HA -0.198 4.272 4.480 -0.017 0.000 0.263 186 M C 2.062 178.493 176.300 0.218 0.000 1.065 186 M CA 1.747 57.194 55.300 0.245 0.000 1.122 186 M CB -0.198 32.607 32.600 0.342 0.000 1.365 186 M HN 0.120 nan 8.290 nan 0.000 0.411 187 N N -0.421 118.434 118.700 0.259 0.000 2.349 187 N HA -0.095 4.635 4.740 -0.017 0.000 0.202 187 N C 1.521 177.152 175.510 0.201 0.000 1.041 187 N CA 1.684 54.877 53.050 0.239 0.000 0.970 187 N CB -0.457 38.203 38.487 0.288 0.000 1.173 187 N HN 0.284 nan 8.380 nan 0.000 0.493 188 Q N 0.435 120.354 119.800 0.198 0.000 2.061 188 Q HA 0.118 4.448 4.340 -0.017 0.000 0.204 188 Q C 1.243 177.303 176.000 0.099 0.000 0.984 188 Q CA 2.091 58.016 55.803 0.202 0.000 0.846 188 Q CB -0.378 28.485 28.738 0.208 0.000 0.902 188 Q HN 0.520 nan 8.270 nan 0.000 0.421 189 A N 0.128 122.913 122.820 -0.058 0.000 2.507 189 A HA 0.182 4.492 4.320 -0.017 0.000 0.270 189 A C 1.634 179.282 177.584 0.107 0.000 1.318 189 A CA 0.334 52.292 52.037 -0.131 0.000 0.924 189 A CB -0.302 18.449 19.000 -0.416 0.000 1.061 189 A HN 0.318 nan 8.150 nan 0.000 0.516 190 S N -0.946 114.804 115.700 0.084 0.000 2.428 190 S HA -0.183 4.276 4.470 -0.017 0.000 0.230 190 S C 1.522 176.132 174.600 0.017 0.000 1.014 190 S CA 1.375 59.598 58.200 0.038 0.000 0.957 190 S CB -0.803 62.380 63.200 -0.028 0.000 0.784 190 S HN 0.736 nan 8.310 nan 0.000 0.499 191 H N -0.049 119.101 119.070 0.134 0.000 2.387 191 H HA -0.018 4.528 4.556 -0.017 0.000 0.299 191 H C 1.617 176.880 175.328 -0.108 0.000 1.090 191 H CA 2.192 58.241 56.048 0.002 0.000 1.332 191 H CB -0.214 29.544 29.762 -0.007 0.000 1.386 191 H HN 0.535 nan 8.280 nan 0.000 0.516 192 Y N -0.654 119.692 120.300 0.078 0.000 2.176 192 Y HA -0.184 4.357 4.550 -0.016 0.000 0.291 192 Y C 2.625 178.568 175.900 0.073 0.000 1.122 192 Y CA 0.607 58.729 58.100 0.036 0.000 1.128 192 Y CB -0.484 37.920 38.460 -0.092 0.000 1.005 192 Y HN -0.046 nan 8.280 nan 0.000 0.509 193 V N 0.670 120.713 119.914 0.214 0.000 2.317 193 V HA -0.376 3.734 4.120 -0.017 0.000 0.251 193 V C 1.889 178.068 176.094 0.142 0.000 1.065 193 V CA 2.307 64.707 62.300 0.167 0.000 1.049 193 V CB -0.774 31.134 31.823 0.143 0.000 0.651 193 V HN 0.426 nan 8.190 nan 0.000 0.450 194 D N -0.115 120.358 120.400 0.122 0.000 2.221 194 D HA -0.179 4.450 4.640 -0.017 0.000 0.204 194 D C 1.896 178.332 176.300 0.228 0.000 0.982 194 D CA 1.193 55.270 54.000 0.128 0.000 0.857 194 D CB -0.201 40.639 40.800 0.067 0.000 0.934 194 D HN 0.469 nan 8.370 nan 0.000 0.475 195 L N -0.287 121.075 121.223 0.231 0.000 2.201 195 L HA -0.105 4.224 4.340 -0.017 0.000 0.212 195 L C 2.388 179.443 176.870 0.309 0.000 1.105 195 L CA 0.375 55.405 54.840 0.317 0.000 0.775 195 L CB -0.342 41.848 42.059 0.219 0.000 0.913 195 L HN 0.201 nan 8.230 nan 0.000 0.440 196 L N -0.236 121.166 121.223 0.298 0.000 1.994 196 L HA -0.249 4.081 4.340 -0.017 0.000 0.208 196 L C 2.236 179.377 176.870 0.452 0.000 1.071 196 L CA 1.860 56.951 54.840 0.418 0.000 0.745 196 L CB -0.604 41.618 42.059 0.271 0.000 0.892 196 L HN 0.276 nan 8.230 nan 0.000 0.431 197 D N -1.021 119.560 120.400 0.302 0.000 2.103 197 D HA -0.232 4.398 4.640 -0.017 0.000 0.199 197 D C 1.994 178.469 176.300 0.291 0.000 0.978 197 D CA 0.848 55.010 54.000 0.270 0.000 0.829 197 D CB -0.137 40.767 40.800 0.174 0.000 0.981 197 D HN 0.295 nan 8.370 nan 0.000 0.464 198 W N 0.960 122.329 121.300 0.114 0.000 2.378 198 W HA -0.034 4.616 4.660 -0.017 0.000 0.313 198 W C 1.818 178.380 176.519 0.071 0.000 1.197 198 W CA 1.327 58.723 57.345 0.085 0.000 1.304 198 W CB -0.587 28.916 29.460 0.071 0.000 1.148 198 W HN 0.018 nan 8.180 nan 0.000 0.494 199 L N -0.220 120.912 121.223 -0.152 0.000 2.005 199 L HA -0.208 4.122 4.340 -0.017 0.000 0.207 199 L C 2.131 178.838 176.870 -0.272 0.000 1.072 199 L CA 1.466 56.058 54.840 -0.415 0.000 0.744 199 L CB -1.179 40.739 42.059 -0.235 0.000 0.895 199 L HN -0.101 nan 8.230 nan 0.000 0.433 200 V N -1.485 118.357 119.914 -0.120 0.000 2.825 200 V HA 0.342 4.452 4.120 -0.017 0.000 0.246 200 V C 0.923 177.006 176.094 -0.019 0.000 1.068 200 V CA 0.780 62.944 62.300 -0.227 0.000 1.088 200 V CB -0.008 31.488 31.823 -0.545 0.000 0.733 200 V HN 0.629 nan 8.190 nan 0.000 0.468 201 G N 0.126 109.036 108.800 0.184 0.000 2.331 201 G HA2 0.030 3.980 3.960 -0.017 0.000 0.402 201 G HA3 0.030 3.980 3.960 -0.017 0.000 0.402 201 G C -3.324 171.777 174.900 0.334 0.000 1.275 201 G CA -0.791 44.445 45.100 0.227 0.000 1.003 201 G HN 0.045 nan 8.290 nan 0.000 0.500 202 P HA 0.409 nan 4.420 nan 0.000 0.267 202 P C 0.252 177.555 177.300 0.006 0.000 1.209 202 P CA -0.169 62.987 63.100 0.093 0.000 0.763 202 P CB 1.084 32.813 31.700 0.049 0.000 0.816 203 V N 3.796 123.602 119.914 -0.180 0.000 2.649 203 V HA 0.037 4.147 4.120 -0.017 0.000 0.292 203 V C 1.743 177.663 176.094 -0.291 0.000 1.055 203 V CA 0.288 62.308 62.300 -0.467 0.000 1.023 203 V CB 1.107 32.587 31.823 -0.572 0.000 0.992 203 V HN 0.660 nan 8.190 nan 0.000 0.480 204 E N 2.300 122.330 120.200 -0.284 0.000 2.166 204 E HA 0.057 4.397 4.350 -0.017 0.000 0.192 204 E C 0.564 177.056 176.600 -0.181 0.000 0.967 204 E CA 0.980 57.274 56.400 -0.177 0.000 0.840 204 E CB 0.752 30.382 29.700 -0.116 0.000 0.795 204 E HN 0.858 nan 8.360 nan 0.000 0.470 205 S N -0.832 114.737 115.700 -0.218 0.000 2.615 205 S HA 0.492 4.952 4.470 -0.017 0.000 0.268 205 S C -0.759 173.714 174.600 -0.211 0.000 1.146 205 S CA -0.411 57.677 58.200 -0.188 0.000 0.818 205 S CB 1.576 64.701 63.200 -0.125 0.000 1.111 205 S HN 0.204 nan 8.310 nan 0.000 0.465 206 V N -1.210 118.594 119.914 -0.183 0.000 3.159 206 V HA 0.905 5.015 4.120 -0.017 0.000 0.308 206 V C -1.758 174.274 176.094 -0.103 0.000 1.190 206 V CA -0.919 61.277 62.300 -0.174 0.000 1.037 206 V CB 1.550 33.231 31.823 -0.238 0.000 1.060 206 V HN 1.315 nan 8.190 nan 0.000 0.437 207 Y N 1.482 121.665 120.300 -0.195 0.000 2.406 207 Y HA 0.873 5.413 4.550 -0.017 0.000 0.340 207 Y C -0.205 175.542 175.900 -0.256 0.000 0.975 207 Y CA 0.099 58.066 58.100 -0.223 0.000 1.056 207 Y CB 1.794 40.127 38.460 -0.213 0.000 1.210 207 Y HN 1.286 nan 8.280 nan 0.000 0.448 208 A N 4.437 126.813 122.820 -0.739 0.000 2.454 208 A HA 0.791 5.101 4.320 -0.017 0.000 0.302 208 A C -2.397 174.899 177.584 -0.479 0.000 1.079 208 A CA -0.562 51.225 52.037 -0.416 0.000 0.731 208 A CB 1.049 19.834 19.000 -0.360 0.000 1.299 208 A HN 0.674 nan 8.150 nan 0.000 0.413 209 Y N 0.215 120.528 120.300 0.022 0.000 2.446 209 Y HA 0.686 5.226 4.550 -0.017 0.000 0.345 209 Y C 0.820 176.773 175.900 0.089 0.000 0.984 209 Y CA -0.077 58.058 58.100 0.059 0.000 1.058 209 Y CB 2.584 41.121 38.460 0.129 0.000 1.220 209 Y HN 0.900 nan 8.280 nan 0.000 0.455 210 T N -0.519 114.185 114.554 0.250 0.000 2.841 210 T HA 1.001 5.341 4.350 -0.017 0.000 0.296 210 T C -0.949 173.860 174.700 0.182 0.000 1.166 210 T CA -0.654 61.593 62.100 0.244 0.000 1.007 210 T CB 2.086 71.099 68.868 0.242 0.000 1.253 210 T HN 1.106 nan 8.240 nan 0.000 0.511 211 A N 0.358 123.271 122.820 0.156 0.000 2.566 211 A HA 0.720 5.030 4.320 -0.017 0.000 0.290 211 A C -0.761 176.859 177.584 0.060 0.000 1.071 211 A CA -0.980 51.115 52.037 0.097 0.000 0.658 211 A CB 0.894 19.936 19.000 0.070 0.000 1.285 211 A HN 0.968 nan 8.150 nan 0.000 0.427 212 T N 2.179 116.741 114.554 0.014 0.000 2.832 212 T HA 0.449 4.789 4.350 -0.017 0.000 0.313 212 T C 0.822 175.509 174.700 -0.022 0.000 1.035 212 T CA -0.149 61.931 62.100 -0.034 0.000 0.950 212 T CB 0.055 68.870 68.868 -0.089 0.000 0.984 212 T HN 0.453 nan 8.240 nan 0.000 0.486 213 L N 1.180 122.397 121.223 -0.009 0.000 2.416 213 L HA 0.334 4.664 4.340 -0.017 0.000 0.216 213 L C 2.050 178.911 176.870 -0.014 0.000 1.098 213 L CA 0.337 55.173 54.840 -0.006 0.000 0.840 213 L CB 0.002 42.063 42.059 0.004 0.000 0.981 213 L HN 0.735 nan 8.230 nan 0.000 0.462 214 A N -1.877 120.932 122.820 -0.019 0.000 2.533 214 A HA 0.233 4.543 4.320 -0.017 0.000 0.180 214 A C 0.544 178.110 177.584 -0.030 0.000 1.566 214 A CA -0.389 51.638 52.037 -0.017 0.000 1.153 214 A CB 0.486 19.487 19.000 0.001 0.000 1.462 214 A HN -0.038 nan 8.150 nan 0.000 0.523 215 R N 0.731 121.194 120.500 -0.061 0.000 2.531 215 R HA 0.356 4.686 4.340 -0.017 0.000 0.273 215 R C -0.407 175.796 176.300 -0.162 0.000 1.070 215 R CA -0.369 55.662 56.100 -0.116 0.000 1.112 215 R CB 0.277 30.434 30.300 -0.239 0.000 1.049 215 R HN 0.231 nan 8.270 nan 0.000 0.508 216 R N 2.833 123.241 120.500 -0.154 0.000 3.235 216 R HA 0.287 4.617 4.340 -0.017 0.000 0.232 216 R C -0.046 176.123 176.300 -0.218 0.000 1.475 216 R CA 0.037 56.053 56.100 -0.140 0.000 1.405 216 R CB -0.350 29.904 30.300 -0.077 0.000 1.266 216 R HN 0.513 nan 8.270 nan 0.000 0.650 217 I N -3.217 117.180 120.570 -0.288 0.000 3.279 217 I HA 0.364 4.524 4.170 -0.017 0.000 0.315 217 I C 0.456 176.368 176.117 -0.342 0.000 1.187 217 I CA -1.078 60.009 61.300 -0.356 0.000 0.953 217 I CB 2.085 39.736 38.000 -0.581 0.000 1.279 217 I HN 0.083 nan 8.210 nan 0.000 0.465 218 E N 1.228 121.180 120.200 -0.415 0.000 2.051 218 E HA 0.121 4.461 4.350 -0.017 0.000 0.189 218 E C 1.003 177.013 176.600 -0.983 0.000 0.979 218 E CA 0.989 57.029 56.400 -0.599 0.000 0.803 218 E CB 0.165 29.424 29.700 -0.735 0.000 0.761 218 E HN 0.721 nan 8.360 nan 0.000 0.451 219 A N 1.840 124.019 122.820 -1.068 0.000 2.249 219 A HA 0.110 4.420 4.320 -0.017 0.000 0.281 219 A C 0.182 177.480 177.584 -0.477 0.000 1.127 219 A CA -0.566 50.752 52.037 -1.199 0.000 0.833 219 A CB 0.202 18.740 19.000 -0.770 0.000 1.140 219 A HN 0.163 nan 8.150 nan 0.000 0.502 220 E N 0.061 120.141 120.200 -0.199 0.000 2.383 220 E HA 0.059 4.399 4.350 -0.017 0.000 0.264 220 E C -0.965 175.645 176.600 0.017 0.000 1.050 220 E CA 0.285 56.685 56.400 0.000 0.000 0.896 220 E CB 0.789 30.594 29.700 0.175 0.000 0.982 220 E HN 0.585 nan 8.360 nan 0.000 0.424 221 D N 0.926 121.336 120.400 0.017 0.000 2.398 221 D HA 0.117 4.747 4.640 -0.017 0.000 0.210 221 D C -0.411 175.933 176.300 0.074 0.000 1.094 221 D CA -0.180 53.849 54.000 0.048 0.000 0.839 221 D CB 0.455 41.265 40.800 0.017 0.000 0.963 221 D HN 0.293 nan 8.370 nan 0.000 0.506 222 T N -0.853 113.762 114.554 0.102 0.000 2.982 222 T HA 0.713 5.053 4.350 -0.017 0.000 0.321 222 T C -0.502 174.326 174.700 0.213 0.000 1.229 222 T CA -0.526 61.640 62.100 0.110 0.000 1.044 222 T CB 2.092 71.009 68.868 0.082 0.000 1.184 222 T HN 0.264 nan 8.240 nan 0.000 0.477 223 G N 0.578 109.531 108.800 0.255 0.000 2.601 223 G HA2 0.627 4.577 3.960 -0.017 0.000 0.291 223 G HA3 0.627 4.577 3.960 -0.017 0.000 0.291 223 G C -2.136 173.045 174.900 0.467 0.000 1.456 223 G CA -0.529 44.864 45.100 0.489 0.000 0.804 223 G HN 0.755 nan 8.290 nan 0.000 0.499 224 V N -0.379 119.819 119.914 0.473 0.000 2.888 224 V HA 0.863 4.973 4.120 -0.017 0.000 0.309 224 V C -0.057 176.203 176.094 0.276 0.000 1.114 224 V CA -0.424 62.113 62.300 0.395 0.000 0.940 224 V CB 1.677 33.689 31.823 0.316 0.000 1.021 224 V HN 1.680 nan 8.190 nan 0.000 0.426 225 A N 2.726 125.677 122.820 0.219 0.000 2.356 225 A HA 0.975 5.285 4.320 -0.017 0.000 0.310 225 A C -0.269 177.356 177.584 0.069 0.000 1.075 225 A CA -0.224 51.841 52.037 0.047 0.000 0.746 225 A CB 1.656 20.604 19.000 -0.088 0.000 1.221 225 A HN 1.510 nan 8.150 nan 0.000 0.443 226 A N 1.949 124.799 122.820 0.050 0.000 2.306 226 A HA 0.816 5.126 4.320 -0.017 0.000 0.314 226 A C -0.691 176.872 177.584 -0.035 0.000 1.164 226 A CA -0.335 51.729 52.037 0.044 0.000 0.822 226 A CB 0.436 19.473 19.000 0.061 0.000 1.130 226 A HN 0.878 nan 8.150 nan 0.000 0.496 227 L N 1.181 122.361 121.223 -0.072 0.000 2.401 227 L HA 0.710 5.040 4.340 -0.017 0.000 0.266 227 L C -0.026 176.715 176.870 -0.216 0.000 0.991 227 L CA -0.526 54.157 54.840 -0.262 0.000 0.818 227 L CB 2.345 44.111 42.059 -0.488 0.000 1.321 227 L HN 0.882 nan 8.230 nan 0.000 0.413 228 R N 1.542 121.868 120.500 -0.289 0.000 2.561 228 R HA 0.439 4.769 4.340 -0.017 0.000 0.297 228 R C -1.643 174.517 176.300 -0.233 0.000 0.969 228 R CA -0.451 55.578 56.100 -0.119 0.000 0.879 228 R CB 1.569 31.840 30.300 -0.047 0.000 1.178 228 R HN 0.523 nan 8.270 nan 0.000 0.445 229 W N 3.901 125.120 121.300 -0.135 0.000 2.436 229 W HA 0.301 4.951 4.660 -0.017 0.000 0.347 229 W C 1.100 177.450 176.519 -0.282 0.000 1.136 229 W CA -0.590 56.584 57.345 -0.285 0.000 1.286 229 W CB 1.457 30.581 29.460 -0.559 0.000 1.253 229 W HN 0.727 nan 8.180 nan 0.000 0.617 230 R N -0.122 120.325 120.500 -0.087 0.000 2.105 230 R HA -0.226 4.104 4.340 -0.017 0.000 0.239 230 R C 1.832 178.132 176.300 0.000 0.000 1.135 230 R CA 2.182 58.252 56.100 -0.049 0.000 0.967 230 R CB -0.302 29.984 30.300 -0.024 0.000 0.861 230 R HN 0.488 nan 8.270 nan 0.000 0.442 231 H N -2.227 116.927 119.070 0.140 0.000 2.556 231 H HA 0.269 4.815 4.556 -0.017 0.000 0.268 231 H C 1.064 176.447 175.328 0.092 0.000 0.996 231 H CA 0.557 56.654 56.048 0.082 0.000 1.157 231 H CB 0.097 29.878 29.762 0.032 0.000 1.355 231 H HN 0.350 nan 8.280 nan 0.000 0.597 232 G N -0.926 108.012 108.800 0.230 0.000 2.218 232 G HA2 -0.225 3.725 3.960 -0.017 0.000 0.216 232 G HA3 -0.225 3.725 3.960 -0.017 0.000 0.216 232 G C 0.697 175.758 174.900 0.268 0.000 0.994 232 G CA -0.093 45.138 45.100 0.218 0.000 0.637 232 G HN 0.889 nan 8.290 nan 0.000 0.505 233 A N 0.120 123.165 122.820 0.375 0.000 2.448 233 A HA 0.754 5.064 4.320 -0.017 0.000 0.239 233 A C 0.438 178.280 177.584 0.430 0.000 1.080 233 A CA 1.040 53.265 52.037 0.314 0.000 0.779 233 A CB 0.280 19.371 19.000 0.151 0.000 1.026 233 A HN 0.695 nan 8.150 nan 0.000 0.499 234 M N -0.136 119.678 119.600 0.357 0.000 2.690 234 M HA 0.677 5.147 4.480 -0.017 0.000 0.302 234 M C 0.326 176.879 176.300 0.423 0.000 1.234 234 M CA 0.200 55.719 55.300 0.366 0.000 0.853 234 M CB 2.856 35.573 32.600 0.194 0.000 1.748 234 M HN 1.069 nan 8.290 nan 0.000 0.469 235 G N -0.017 109.016 108.800 0.390 0.000 2.341 235 G HA2 0.634 4.584 3.960 -0.017 0.000 0.299 235 G HA3 0.634 4.584 3.960 -0.017 0.000 0.299 235 G C -2.001 173.031 174.900 0.221 0.000 1.274 235 G CA -0.283 45.018 45.100 0.334 0.000 0.853 235 G HN 0.940 nan 8.290 nan 0.000 0.493 236 S N -1.531 114.291 115.700 0.204 0.000 2.537 236 S HA 0.696 5.156 4.470 -0.017 0.000 0.271 236 S C -1.363 173.332 174.600 0.158 0.000 1.148 236 S CA -0.623 57.670 58.200 0.155 0.000 0.868 236 S CB 1.733 65.018 63.200 0.142 0.000 1.115 236 S HN 1.568 nan 8.310 nan 0.000 0.461 237 I N 1.917 122.585 120.570 0.164 0.000 2.406 237 I HA 0.571 4.731 4.170 -0.017 0.000 0.290 237 I C -1.748 174.472 176.117 0.173 0.000 0.999 237 I CA -0.755 60.636 61.300 0.152 0.000 1.124 237 I CB 1.281 39.399 38.000 0.198 0.000 1.289 237 I HN 0.829 nan 8.210 nan 0.000 0.441 238 N N 6.417 125.160 118.700 0.072 0.000 2.417 238 N HA 0.590 5.319 4.740 -0.017 0.000 0.274 238 N C -1.463 174.045 175.510 -0.003 0.000 0.987 238 N CA -0.496 52.633 53.050 0.132 0.000 0.912 238 N CB 2.284 40.926 38.487 0.257 0.000 1.177 238 N HN 0.213 nan 8.380 nan 0.000 0.490 239 V N 0.691 120.576 119.914 -0.049 0.000 2.789 239 V HA 0.757 4.866 4.120 -0.017 0.000 0.311 239 V C -0.208 175.858 176.094 -0.047 0.000 1.073 239 V CA -0.581 61.583 62.300 -0.227 0.000 0.921 239 V CB 2.048 33.423 31.823 -0.747 0.000 1.009 239 V HN 0.721 nan 8.190 nan 0.000 0.426 240 T N 3.946 118.512 114.554 0.021 0.000 2.932 240 T HA 0.462 4.802 4.350 -0.017 0.000 0.318 240 T C -0.312 174.430 174.700 0.070 0.000 1.265 240 T CA -0.468 61.658 62.100 0.045 0.000 1.036 240 T CB 1.583 70.484 68.868 0.054 0.000 1.209 240 T HN 0.430 nan 8.240 nan 0.000 0.484 241 M N 3.712 123.362 119.600 0.085 0.000 2.404 241 M HA 0.387 4.857 4.480 -0.017 0.000 0.271 241 M C 0.411 176.778 176.300 0.112 0.000 1.128 241 M CA 0.327 55.699 55.300 0.120 0.000 0.982 241 M CB -0.461 32.225 32.600 0.145 0.000 1.445 241 M HN 0.519 nan 8.290 nan 0.000 0.495 242 L N 0.085 121.364 121.223 0.092 0.000 2.984 242 L HA 0.214 4.544 4.340 -0.017 0.000 0.246 242 L C 0.129 177.047 176.870 0.080 0.000 1.268 242 L CA -0.216 54.672 54.840 0.081 0.000 1.054 242 L CB -0.346 41.748 42.059 0.058 0.000 1.393 242 L HN -0.006 nan 8.230 nan 0.000 0.532 243 T N -0.442 114.166 114.554 0.091 0.000 2.870 243 T HA 0.067 4.407 4.350 -0.017 0.000 0.300 243 T C -0.525 174.239 174.700 0.106 0.000 0.989 243 T CA 0.121 62.273 62.100 0.086 0.000 1.139 243 T CB 0.701 69.635 68.868 0.110 0.000 0.920 243 T HN 0.042 nan 8.240 nan 0.000 0.537 244 Y N 6.349 126.649 120.300 -0.001 0.000 2.336 244 Y HA 0.423 4.962 4.550 -0.019 0.000 0.335 244 Y C -1.741 174.164 175.900 0.008 0.000 1.046 244 Y CA -2.247 55.854 58.100 0.001 0.000 1.198 244 Y CB 1.264 39.718 38.460 -0.009 0.000 1.182 244 Y HN 0.423 nan 8.280 nan 0.000 0.502 245 P HA 0.139 nan 4.420 nan 0.000 0.303 245 P C -1.625 175.530 177.300 -0.240 0.000 1.524 245 P CA 0.088 62.833 63.100 -0.591 0.000 1.267 245 P CB 0.720 31.862 31.700 -0.929 0.000 1.596 246 Q N -1.181 118.517 119.800 -0.170 0.000 2.804 246 Q HA 0.303 4.633 4.340 -0.017 0.000 0.302 246 Q C -1.468 174.498 176.000 -0.057 0.000 0.885 246 Q CA -0.874 54.864 55.803 -0.109 0.000 0.759 246 Q CB -0.060 28.604 28.738 -0.124 0.000 1.465 246 Q HN -0.331 nan 8.270 nan 0.000 0.432 247 N N 0.759 119.412 118.700 -0.077 0.000 2.292 247 N HA -0.016 4.714 4.740 -0.017 0.000 0.258 247 N C 0.092 175.638 175.510 0.059 0.000 1.261 247 N CA 0.310 53.351 53.050 -0.015 0.000 0.845 247 N CB 0.650 38.984 38.487 -0.254 0.000 1.064 247 N HN 0.641 nan 8.380 nan 0.000 0.471 248 L N 1.741 123.072 121.223 0.179 0.000 2.362 248 L HA 0.342 4.671 4.340 -0.017 0.000 0.204 248 L C 0.256 177.245 176.870 0.199 0.000 1.060 248 L CA 1.086 56.028 54.840 0.170 0.000 0.827 248 L CB 0.223 42.401 42.059 0.199 0.000 1.027 248 L HN 0.690 nan 8.230 nan 0.000 0.474 249 E N -1.182 119.178 120.200 0.266 0.000 2.381 249 E HA 0.503 4.842 4.350 -0.017 0.000 0.286 249 E C -1.443 175.181 176.600 0.040 0.000 0.960 249 E CA -0.336 56.149 56.400 0.142 0.000 0.793 249 E CB 1.481 31.232 29.700 0.084 0.000 1.225 249 E HN 0.137 nan 8.360 nan 0.000 0.420 250 G N 2.008 110.849 108.800 0.069 0.000 2.782 250 G HA2 0.537 4.487 3.960 -0.017 0.000 0.280 250 G HA3 0.537 4.487 3.960 -0.017 0.000 0.280 250 G C -1.065 173.911 174.900 0.126 0.000 1.526 250 G CA -0.066 44.994 45.100 -0.067 0.000 1.083 250 G HN 0.503 nan 8.290 nan 0.000 0.552 251 S N 1.272 116.992 115.700 0.033 0.000 2.596 251 S HA 0.828 5.288 4.470 -0.017 0.000 0.270 251 S C -1.174 173.479 174.600 0.088 0.000 1.155 251 S CA -0.889 57.362 58.200 0.085 0.000 0.827 251 S CB 2.125 65.335 63.200 0.017 0.000 1.130 251 S HN 1.077 nan 8.310 nan 0.000 0.467 252 I N 0.700 121.326 120.570 0.093 0.000 2.722 252 I HA 0.636 4.795 4.170 -0.017 0.000 0.295 252 I C -1.610 174.542 176.117 0.058 0.000 1.161 252 I CA -0.184 61.162 61.300 0.077 0.000 1.032 252 I CB 2.280 40.337 38.000 0.095 0.000 1.244 252 I HN 0.837 nan 8.210 nan 0.000 0.421 253 T N 7.743 122.318 114.554 0.035 0.000 2.824 253 T HA 0.614 4.954 4.350 -0.017 0.000 0.282 253 T C -0.589 174.098 174.700 -0.022 0.000 0.993 253 T CA -0.307 61.808 62.100 0.025 0.000 0.967 253 T CB 1.256 70.142 68.868 0.030 0.000 0.960 253 T HN 0.312 nan 8.240 nan 0.000 0.441 254 I N 4.160 124.703 120.570 -0.046 0.000 2.439 254 I HA 0.413 4.573 4.170 -0.017 0.000 0.285 254 I C -0.869 175.204 176.117 -0.074 0.000 1.021 254 I CA -0.782 60.411 61.300 -0.178 0.000 1.091 254 I CB 1.590 39.337 38.000 -0.423 0.000 1.242 254 I HN 0.326 nan 8.210 nan 0.000 0.439 255 L N 6.008 127.186 121.223 -0.076 0.000 2.313 255 L HA 0.827 5.157 4.340 -0.017 0.000 0.283 255 L C 0.366 177.213 176.870 -0.039 0.000 1.013 255 L CA -0.390 54.458 54.840 0.013 0.000 0.816 255 L CB 1.707 43.805 42.059 0.064 0.000 1.236 255 L HN 0.692 nan 8.230 nan 0.000 0.419 256 G N 0.844 109.645 108.800 0.002 0.000 2.949 256 G HA2 0.274 4.223 3.960 -0.017 0.000 0.285 256 G HA3 0.274 4.223 3.960 -0.017 0.000 0.285 256 G C 0.190 174.957 174.900 -0.222 0.000 1.395 256 G CA -0.288 44.652 45.100 -0.268 0.000 0.901 256 G HN 0.673 nan 8.290 nan 0.000 0.519 257 E N -0.464 119.479 120.200 -0.429 0.000 2.077 257 E HA -0.117 4.222 4.350 -0.017 0.000 0.193 257 E C 1.277 177.876 176.600 -0.002 0.000 0.989 257 E CA 1.500 57.855 56.400 -0.075 0.000 0.800 257 E CB -0.064 29.567 29.700 -0.116 0.000 0.746 257 E HN 0.465 nan 8.360 nan 0.000 0.452 258 K N -0.778 119.589 120.400 -0.055 0.000 2.676 258 K HA 0.409 4.719 4.320 -0.017 0.000 0.205 258 K C -0.189 176.323 176.600 -0.146 0.000 1.084 258 K CA -0.094 56.157 56.287 -0.060 0.000 1.057 258 K CB 1.512 33.992 32.500 -0.034 0.000 0.791 258 K HN 0.094 nan 8.250 nan 0.000 0.484 259 G N 0.146 108.809 108.800 -0.227 0.000 2.703 259 G HA2 0.455 4.405 3.960 -0.017 0.000 0.294 259 G HA3 0.455 4.405 3.960 -0.017 0.000 0.294 259 G C -1.597 173.061 174.900 -0.404 0.000 1.451 259 G CA -0.427 44.290 45.100 -0.637 0.000 0.869 259 G HN -0.061 nan 8.290 nan 0.000 0.516 260 T N 0.449 114.631 114.554 -0.620 0.000 3.143 260 T HA 0.590 4.929 4.350 -0.017 0.000 0.312 260 T C -0.848 173.669 174.700 -0.305 0.000 0.986 260 T CA -0.299 61.649 62.100 -0.254 0.000 1.024 260 T CB 1.576 70.326 68.868 -0.196 0.000 1.030 260 T HN 0.575 nan 8.240 nan 0.000 0.448 261 V N 3.257 123.143 119.914 -0.047 0.000 2.962 261 V HA 0.756 4.866 4.120 -0.017 0.000 0.313 261 V C -0.438 175.715 176.094 0.098 0.000 1.099 261 V CA -1.080 61.239 62.300 0.032 0.000 0.971 261 V CB 2.489 34.414 31.823 0.170 0.000 1.028 261 V HN 0.781 nan 8.190 nan 0.000 0.430 262 R N 2.228 122.810 120.500 0.137 0.000 2.531 262 R HA 0.638 4.968 4.340 -0.017 0.000 0.293 262 R C -2.303 174.077 176.300 0.133 0.000 1.124 262 R CA -0.339 55.826 56.100 0.109 0.000 0.945 262 R CB 1.899 32.245 30.300 0.077 0.000 1.195 262 R HN 0.508 nan 8.270 nan 0.000 0.433 263 V N 4.725 124.718 119.914 0.131 0.000 2.333 263 V HA 0.590 4.700 4.120 -0.017 0.000 0.274 263 V C 0.718 176.873 176.094 0.100 0.000 1.028 263 V CA -0.055 62.318 62.300 0.122 0.000 0.851 263 V CB 0.954 32.855 31.823 0.131 0.000 1.000 263 V HN 0.931 nan 8.190 nan 0.000 0.456 264 G N 2.727 111.578 108.800 0.086 0.000 3.122 264 G HA2 0.859 4.808 3.960 -0.017 0.000 0.180 264 G HA3 0.859 4.808 3.960 -0.017 0.000 0.180 264 G C 0.152 175.102 174.900 0.084 0.000 1.279 264 G CA -0.242 44.905 45.100 0.079 0.000 0.987 264 G HN 1.441 nan 8.290 nan 0.000 0.589 265 G N -2.448 106.398 108.800 0.078 0.000 2.685 265 G HA2 0.131 4.081 3.960 -0.017 0.000 0.387 265 G HA3 0.131 4.081 3.960 -0.017 0.000 0.387 265 G C 0.946 175.913 174.900 0.111 0.000 1.324 265 G CA 0.546 45.693 45.100 0.079 0.000 0.878 265 G HN 1.970 nan 8.290 nan 0.000 0.527 266 V N -3.107 116.872 119.914 0.108 0.000 3.078 266 V HA 0.491 4.601 4.120 -0.017 0.000 0.265 266 V C 1.565 177.826 176.094 0.278 0.000 1.122 266 V CA 2.325 64.721 62.300 0.161 0.000 1.141 266 V CB -0.205 31.658 31.823 0.066 0.000 0.735 266 V HN 2.579 nan 8.190 nan 0.000 0.498 267 A N 0.085 123.054 122.820 0.249 0.000 3.339 267 A HA 0.576 4.886 4.320 -0.017 0.000 0.219 267 A C 0.556 178.298 177.584 0.262 0.000 0.974 267 A CA 0.236 52.487 52.037 0.357 0.000 1.050 267 A CB 0.055 19.208 19.000 0.256 0.000 1.271 267 A HN 1.579 nan 8.150 nan 0.000 0.565 268 V N -0.743 119.321 119.914 0.250 0.000 4.842 268 V HA -0.337 3.773 4.120 -0.017 0.000 0.241 268 V C 0.750 176.887 176.094 0.072 0.000 0.638 268 V CA 1.847 64.236 62.300 0.148 0.000 0.729 268 V CB -2.689 29.203 31.823 0.115 0.000 0.619 268 V HN 1.031 nan 8.190 nan 0.000 0.925 269 N N -0.257 118.480 118.700 0.061 0.000 2.205 269 N HA 0.091 4.821 4.740 -0.017 0.000 0.201 269 N C 0.654 176.162 175.510 -0.003 0.000 1.128 269 N CA 0.152 53.206 53.050 0.006 0.000 0.867 269 N CB 0.796 39.289 38.487 0.009 0.000 0.996 269 N HN 0.816 nan 8.380 nan 0.000 0.503 270 R N 1.015 121.528 120.500 0.022 0.000 2.502 270 R HA 0.413 4.743 4.340 -0.017 0.000 0.300 270 R C -0.800 175.515 176.300 0.026 0.000 0.984 270 R CA -0.539 55.568 56.100 0.011 0.000 0.882 270 R CB 1.383 31.695 30.300 0.020 0.000 1.180 270 R HN -0.015 nan 8.270 nan 0.000 0.444 271 I N 5.035 125.607 120.570 0.003 0.000 2.421 271 I HA -0.012 4.148 4.170 -0.017 0.000 0.291 271 I C 0.117 176.268 176.117 0.056 0.000 1.089 271 I CA 0.273 61.595 61.300 0.037 0.000 1.354 271 I CB 0.960 38.941 38.000 -0.032 0.000 1.413 271 I HN 0.661 nan 8.210 nan 0.000 0.513 272 D N 4.288 124.740 120.400 0.087 0.000 2.388 272 D HA 0.088 4.718 4.640 -0.017 0.000 0.208 272 D C 0.362 176.718 176.300 0.093 0.000 1.035 272 D CA 0.821 54.866 54.000 0.075 0.000 0.875 272 D CB 0.729 41.568 40.800 0.066 0.000 0.984 272 D HN 0.474 nan 8.370 nan 0.000 0.508 273 E N -0.290 119.992 120.200 0.136 0.000 2.331 273 E HA 0.242 4.582 4.350 -0.017 0.000 0.275 273 E C -1.134 175.611 176.600 0.242 0.000 0.895 273 E CA -0.565 55.909 56.400 0.125 0.000 0.753 273 E CB 2.564 32.298 29.700 0.056 0.000 1.216 273 E HN 0.074 nan 8.360 nan 0.000 0.434 274 W N 4.093 125.344 121.300 -0.081 0.000 2.288 274 W HA 0.259 4.908 4.660 -0.018 0.000 0.287 274 W C -1.419 174.987 176.519 -0.189 0.000 1.046 274 W CA -0.310 56.973 57.345 -0.104 0.000 1.074 274 W CB 0.586 30.079 29.460 0.055 0.000 0.955 274 W HN 0.409 nan 8.180 nan 0.000 0.277 275 K N 4.413 124.423 120.400 -0.650 0.000 2.507 275 K HA 0.616 4.926 4.320 -0.017 0.000 0.251 275 K C -1.372 174.694 176.600 -0.890 0.000 0.943 275 K CA -0.560 55.454 56.287 -0.456 0.000 0.794 275 K CB 2.513 34.843 32.500 -0.283 0.000 1.188 275 K HN 0.033 nan 8.250 nan 0.000 0.428 276 F N -0.100 119.696 119.950 -0.257 0.000 2.599 276 F HA 0.347 4.864 4.527 -0.017 0.000 0.311 276 F C 0.934 176.630 175.800 -0.173 0.000 1.076 276 F CA -0.844 56.972 58.000 -0.307 0.000 0.937 276 F CB 1.886 40.656 39.000 -0.384 0.000 1.282 276 F HN 0.619 nan 8.300 nan 0.000 0.460 277 A N 0.830 123.668 122.820 0.030 0.000 2.015 277 A HA 0.011 4.321 4.320 -0.017 0.000 0.219 277 A C 0.242 177.837 177.584 0.019 0.000 1.163 277 A CA 1.169 53.210 52.037 0.006 0.000 0.646 277 A CB -0.456 18.539 19.000 -0.008 0.000 0.806 277 A HN 0.740 nan 8.150 nan 0.000 0.448 278 E N 0.612 120.828 120.200 0.028 0.000 2.235 278 E HA 0.327 4.666 4.350 -0.017 0.000 0.252 278 E C -2.772 173.836 176.600 0.013 0.000 0.886 278 E CA -2.307 54.095 56.400 0.004 0.000 0.767 278 E CB 1.808 31.494 29.700 -0.025 0.000 1.205 278 E HN 0.254 nan 8.360 nan 0.000 0.421 279 P HA 0.025 nan 4.420 nan 0.000 0.272 279 P C -0.826 176.510 177.300 0.059 0.000 1.230 279 P CA -0.047 63.098 63.100 0.075 0.000 0.788 279 P CB 0.826 32.570 31.700 0.073 0.000 0.949 280 H N 0.898 119.972 119.070 0.006 0.000 2.690 280 H HA 0.329 4.875 4.556 -0.017 0.000 0.368 280 H C -1.690 173.657 175.328 0.031 0.000 1.150 280 H CA -1.987 54.059 56.048 -0.004 0.000 1.174 280 H CB 1.915 31.661 29.762 -0.027 0.000 1.684 280 H HN 0.140 nan 8.280 nan 0.000 0.538 281 P HA -0.128 nan 4.420 nan 0.000 0.218 281 P C 0.563 177.946 177.300 0.139 0.000 1.149 281 P CA 1.137 64.288 63.100 0.086 0.000 0.817 281 P CB 0.368 32.076 31.700 0.014 0.000 0.785 282 D N -0.848 119.691 120.400 0.231 0.000 2.348 282 D HA -0.104 4.526 4.640 -0.017 0.000 0.216 282 D C 1.141 177.479 176.300 0.064 0.000 0.970 282 D CA 0.701 54.765 54.000 0.107 0.000 0.889 282 D CB -0.236 40.599 40.800 0.057 0.000 0.912 282 D HN 0.165 nan 8.370 nan 0.000 0.524 283 D N 1.100 121.596 120.400 0.160 0.000 2.117 283 D HA -0.141 4.488 4.640 -0.017 0.000 0.197 283 D C 1.564 177.923 176.300 0.099 0.000 0.987 283 D CA 0.851 54.985 54.000 0.224 0.000 0.829 283 D CB -0.109 40.902 40.800 0.351 0.000 0.961 283 D HN 0.118 nan 8.370 nan 0.000 0.460 284 D N 0.657 121.106 120.400 0.083 0.000 2.116 284 D HA -0.080 4.550 4.640 -0.017 0.000 0.193 284 D C 0.948 177.244 176.300 -0.007 0.000 0.998 284 D CA 0.902 54.928 54.000 0.043 0.000 0.836 284 D CB -0.085 40.739 40.800 0.041 0.000 0.951 284 D HN 0.154 nan 8.370 nan 0.000 0.449 300 G N 0.040 108.949 108.800 0.181 0.000 2.961 300 G HA2 0.002 3.952 3.960 -0.017 0.000 0.150 300 G HA3 0.002 3.952 3.960 -0.017 0.000 0.150 300 G C 0.856 175.803 174.900 0.078 0.000 1.864 300 G CA 0.892 46.059 45.100 0.112 0.000 0.992 300 G HN 0.321 nan 8.290 nan 0.000 0.458 301 H N 1.583 120.682 119.070 0.048 0.000 2.353 301 H HA 0.022 4.567 4.556 -0.018 0.000 0.300 301 H C 0.013 175.483 175.328 0.237 0.000 1.090 301 H CA 1.775 57.887 56.048 0.105 0.000 1.327 301 H CB -1.107 28.631 29.762 -0.040 0.000 1.383 301 H HN 0.223 nan 8.280 nan 0.000 0.508 302 P HA -0.248 nan 4.420 nan 0.000 0.219 302 P C 1.735 179.197 177.300 0.269 0.000 1.161 302 P CA 1.451 64.695 63.100 0.240 0.000 0.909 302 P CB 0.006 31.759 31.700 0.088 0.000 0.793 303 L N -3.009 118.304 121.223 0.149 0.000 2.109 303 L HA -0.181 4.149 4.340 -0.017 0.000 0.207 303 L C 2.579 179.498 176.870 0.081 0.000 1.086 303 L CA 1.259 56.154 54.840 0.091 0.000 0.760 303 L CB -0.672 41.409 42.059 0.036 0.000 0.910 303 L HN -0.057 nan 8.230 nan 0.000 0.437 304 Y N -0.378 119.917 120.300 -0.007 0.000 2.069 304 Y HA -0.403 4.138 4.550 -0.016 0.000 0.278 304 Y C 2.327 178.122 175.900 -0.175 0.000 1.175 304 Y CA 2.252 60.282 58.100 -0.117 0.000 1.134 304 Y CB -0.487 37.850 38.460 -0.204 0.000 0.965 304 Y HN 0.116 nan 8.280 nan 0.000 0.498 305 Y N 0.141 120.348 120.300 -0.156 0.000 2.403 305 Y HA -0.225 4.315 4.550 -0.017 0.000 0.291 305 Y C 2.249 177.788 175.900 -0.601 0.000 1.143 305 Y CA 1.682 59.552 58.100 -0.383 0.000 1.257 305 Y CB -0.481 37.793 38.460 -0.310 0.000 0.984 305 Y HN 0.311 nan 8.280 nan 0.000 0.550 306 D N -0.122 120.094 120.400 -0.307 0.000 2.117 306 D HA -0.214 4.416 4.640 -0.017 0.000 0.198 306 D C 2.005 178.168 176.300 -0.228 0.000 0.982 306 D CA 1.577 55.446 54.000 -0.218 0.000 0.828 306 D CB -0.461 40.402 40.800 0.106 0.000 0.967 306 D HN 0.423 nan 8.370 nan 0.000 0.464 307 N N -0.244 118.280 118.700 -0.294 0.000 2.142 307 N HA -0.144 4.586 4.740 -0.017 0.000 0.186 307 N C 1.867 177.152 175.510 -0.374 0.000 1.023 307 N CA 1.177 54.058 53.050 -0.283 0.000 0.852 307 N CB -0.010 38.308 38.487 -0.282 0.000 0.998 307 N HN 0.075 nan 8.380 nan 0.000 0.424 308 V N 2.120 121.647 119.914 -0.644 0.000 2.231 308 V HA -0.270 3.840 4.120 -0.017 0.000 0.248 308 V C 2.520 178.362 176.094 -0.420 0.000 1.054 308 V CA 1.848 63.647 62.300 -0.835 0.000 1.015 308 V CB -0.486 30.777 31.823 -0.933 0.000 0.638 308 V HN 0.329 nan 8.190 nan 0.000 0.444 309 I N -0.045 120.374 120.570 -0.251 0.000 2.179 309 I HA -0.222 3.938 4.170 -0.017 0.000 0.242 309 I C 2.404 178.464 176.117 -0.096 0.000 1.088 309 I CA 1.564 62.799 61.300 -0.108 0.000 1.357 309 I CB -0.741 37.213 38.000 -0.078 0.000 1.051 309 I HN 0.345 nan 8.210 nan 0.000 0.409 310 N N 0.789 119.427 118.700 -0.103 0.000 2.049 310 N HA -0.270 4.459 4.740 -0.017 0.000 0.198 310 N C 2.014 177.498 175.510 -0.043 0.000 1.030 310 N CA 1.936 54.952 53.050 -0.057 0.000 0.870 310 N CB -0.972 37.485 38.487 -0.050 0.000 1.045 310 N HN 0.503 nan 8.380 nan 0.000 0.434 311 C N 0.735 120.006 119.300 -0.048 0.000 2.429 311 C HA 0.020 4.470 4.460 -0.017 0.000 0.277 311 C C 2.652 177.653 174.990 0.018 0.000 1.262 311 C CA 0.372 59.405 59.018 0.026 0.000 1.733 311 C CB -1.265 26.566 27.740 0.151 0.000 2.010 311 C HN 0.425 nan 8.230 nan 0.000 0.483 312 L N 0.308 121.515 121.223 -0.027 0.000 2.093 312 L HA -0.074 4.256 4.340 -0.017 0.000 0.208 312 L C 3.110 179.946 176.870 -0.057 0.000 1.085 312 L CA 1.455 56.248 54.840 -0.078 0.000 0.755 312 L CB -0.790 41.189 42.059 -0.134 0.000 0.904 312 L HN 0.320 nan 8.230 nan 0.000 0.435 313 R N -0.216 120.259 120.500 -0.043 0.000 2.103 313 R HA -0.170 4.160 4.340 -0.017 0.000 0.242 313 R C 1.569 177.861 176.300 -0.014 0.000 1.142 313 R CA 1.542 57.626 56.100 -0.026 0.000 0.960 313 R CB -0.209 30.080 30.300 -0.018 0.000 0.858 313 R HN 0.584 nan 8.270 nan 0.000 0.439 314 G N -0.955 107.840 108.800 -0.008 0.000 2.551 314 G HA2 -0.155 3.795 3.960 -0.017 0.000 0.186 314 G HA3 -0.155 3.795 3.960 -0.017 0.000 0.186 314 G C 0.445 175.348 174.900 0.005 0.000 1.002 314 G CA 0.138 45.239 45.100 0.001 0.000 0.723 314 G HN 0.207 nan 8.290 nan 0.000 0.481 315 D N 0.423 120.824 120.400 0.001 0.000 2.182 315 D HA 0.022 4.652 4.640 -0.017 0.000 0.201 315 D C 1.524 177.829 176.300 0.008 0.000 0.986 315 D CA 1.957 55.959 54.000 0.003 0.000 0.847 315 D CB -0.006 40.793 40.800 -0.001 0.000 0.942 315 D HN 0.889 nan 8.370 nan 0.000 0.467 316 C N -1.701 117.606 119.300 0.012 0.000 3.259 316 C HA 0.470 4.920 4.460 -0.017 0.000 0.344 316 C C -1.107 173.901 174.990 0.031 0.000 1.401 316 C CA -1.189 57.840 59.018 0.018 0.000 1.219 316 C CB 2.144 29.892 27.740 0.013 0.000 1.521 316 C HN -0.115 nan 8.230 nan 0.000 0.455 317 E N 2.280 122.502 120.200 0.037 0.000 2.146 317 E HA 0.459 4.799 4.350 -0.017 0.000 0.282 317 E C -2.268 174.376 176.600 0.072 0.000 0.989 317 E CA -1.419 55.010 56.400 0.049 0.000 0.799 317 E CB 1.009 30.730 29.700 0.036 0.000 1.088 317 E HN 0.574 nan 8.360 nan 0.000 0.397 318 P HA -0.047 nan 4.420 nan 0.000 0.267 318 P C 0.281 177.658 177.300 0.127 0.000 1.195 318 P CA 0.273 63.496 63.100 0.206 0.000 0.773 318 P CB 1.185 33.208 31.700 0.539 0.000 0.837 319 E N 0.196 120.444 120.200 0.080 0.000 2.076 319 E HA -0.033 4.307 4.350 -0.017 0.000 0.190 319 E C 0.036 176.704 176.600 0.114 0.000 0.979 319 E CA 1.075 57.521 56.400 0.077 0.000 0.807 319 E CB 0.062 29.783 29.700 0.036 0.000 0.761 319 E HN 0.481 nan 8.360 nan 0.000 0.454 320 T N 2.509 117.168 114.554 0.175 0.000 3.150 320 T HA 0.098 4.438 4.350 -0.017 0.000 0.383 320 T C -0.764 174.060 174.700 0.206 0.000 1.313 320 T CA -0.736 61.471 62.100 0.180 0.000 1.235 320 T CB 0.568 69.554 68.868 0.196 0.000 1.088 320 T HN 0.141 nan 8.240 nan 0.000 0.556 321 D N 1.501 121.961 120.400 0.100 0.000 2.478 321 D HA 0.339 4.969 4.640 -0.017 0.000 0.274 321 D C 1.702 177.999 176.300 -0.005 0.000 1.234 321 D CA -0.466 53.526 54.000 -0.013 0.000 1.069 321 D CB -0.078 40.654 40.800 -0.113 0.000 1.113 321 D HN 0.281 nan 8.370 nan 0.000 0.571 322 G N -0.631 108.135 108.800 -0.057 0.000 2.453 322 G HA2 -0.278 3.672 3.960 -0.017 0.000 0.215 322 G HA3 -0.278 3.672 3.960 -0.017 0.000 0.215 322 G C 1.529 176.421 174.900 -0.012 0.000 1.201 322 G CA 0.625 45.701 45.100 -0.040 0.000 0.784 322 G HN 0.466 nan 8.290 nan 0.000 0.545 323 R N 0.220 120.713 120.500 -0.013 0.000 2.139 323 R HA -0.105 4.224 4.340 -0.017 0.000 0.243 323 R C 2.392 178.722 176.300 0.049 0.000 1.145 323 R CA 1.403 57.513 56.100 0.016 0.000 0.976 323 R CB -0.233 30.075 30.300 0.013 0.000 0.866 323 R HN 0.371 nan 8.270 nan 0.000 0.449 324 E N 0.275 120.505 120.200 0.050 0.000 2.072 324 E HA -0.095 4.245 4.350 -0.017 0.000 0.191 324 E C 2.035 178.678 176.600 0.071 0.000 0.985 324 E CA 1.525 57.968 56.400 0.072 0.000 0.801 324 E CB -0.461 29.284 29.700 0.075 0.000 0.750 324 E HN 0.361 nan 8.360 nan 0.000 0.452 325 G N 0.522 109.356 108.800 0.056 0.000 2.432 325 G HA2 -0.221 3.729 3.960 -0.017 0.000 0.219 325 G HA3 -0.221 3.729 3.960 -0.017 0.000 0.219 325 G C 1.557 176.506 174.900 0.081 0.000 1.135 325 G CA 0.687 45.821 45.100 0.056 0.000 0.767 325 G HN 0.273 nan 8.290 nan 0.000 0.550 326 L N -0.506 120.773 121.223 0.092 0.000 2.083 326 L HA -0.131 4.199 4.340 -0.017 0.000 0.209 326 L C 3.017 180.028 176.870 0.236 0.000 1.083 326 L CA 1.354 56.304 54.840 0.183 0.000 0.752 326 L CB -0.358 41.787 42.059 0.144 0.000 0.899 326 L HN 0.260 nan 8.230 nan 0.000 0.433 327 Q N 0.180 120.066 119.800 0.144 0.000 2.045 327 Q HA -0.223 4.107 4.340 -0.017 0.000 0.206 327 Q C 2.337 178.371 176.000 0.057 0.000 0.991 327 Q CA 2.633 58.496 55.803 0.099 0.000 0.851 327 Q CB -0.096 28.700 28.738 0.097 0.000 0.911 327 Q HN 0.586 nan 8.270 nan 0.000 0.418 328 S N -0.855 114.884 115.700 0.064 0.000 2.446 328 S HA -0.050 4.410 4.470 -0.017 0.000 0.225 328 S C 1.747 176.355 174.600 0.013 0.000 1.016 328 S CA 0.591 58.809 58.200 0.031 0.000 0.943 328 S CB -0.292 62.933 63.200 0.042 0.000 0.786 328 S HN 0.330 nan 8.310 nan 0.000 0.508 329 L N 2.312 123.579 121.223 0.073 0.000 2.083 329 L HA 0.187 4.517 4.340 -0.017 0.000 0.209 329 L C 2.570 179.468 176.870 0.046 0.000 1.083 329 L CA 1.543 56.444 54.840 0.102 0.000 0.752 329 L CB -1.164 41.026 42.059 0.218 0.000 0.899 329 L HN 0.348 nan 8.230 nan 0.000 0.433 330 A N -0.959 121.858 122.820 -0.005 0.000 1.930 330 A HA -0.152 4.158 4.320 -0.017 0.000 0.217 330 A C 2.337 179.706 177.584 -0.358 0.000 1.175 330 A CA 1.740 53.515 52.037 -0.437 0.000 0.627 330 A CB -0.760 17.926 19.000 -0.523 0.000 0.815 330 A HN 0.474 nan 8.150 nan 0.000 0.443 331 L N -0.754 120.337 121.223 -0.220 0.000 2.109 331 L HA -0.066 4.263 4.340 -0.017 0.000 0.207 331 L C 2.333 179.042 176.870 -0.269 0.000 1.086 331 L CA 0.883 55.587 54.840 -0.227 0.000 0.760 331 L CB -0.188 41.781 42.059 -0.150 0.000 0.910 331 L HN 0.397 nan 8.230 nan 0.000 0.437 332 L N -1.187 119.884 121.223 -0.253 0.000 2.141 332 L HA -0.172 4.158 4.340 -0.017 0.000 0.209 332 L C 2.403 178.979 176.870 -0.491 0.000 1.094 332 L CA 1.138 55.736 54.840 -0.403 0.000 0.763 332 L CB -0.599 41.251 42.059 -0.348 0.000 0.908 332 L HN 0.198 nan 8.230 nan 0.000 0.437 333 T N -0.254 114.102 114.554 -0.331 0.000 2.812 333 T HA -0.103 4.236 4.350 -0.017 0.000 0.264 333 T C 2.062 176.590 174.700 -0.286 0.000 1.042 333 T CA 1.213 63.153 62.100 -0.267 0.000 1.140 333 T CB -0.166 68.534 68.868 -0.280 0.000 0.870 333 T HN 0.418 nan 8.240 nan 0.000 0.445 334 A N 1.123 123.739 122.820 -0.340 0.000 1.940 334 A HA -0.051 4.259 4.320 -0.017 0.000 0.219 334 A C 2.258 179.661 177.584 -0.301 0.000 1.176 334 A CA 1.256 53.106 52.037 -0.312 0.000 0.631 334 A CB -0.819 17.990 19.000 -0.319 0.000 0.814 334 A HN 0.520 nan 8.150 nan 0.000 0.446 335 I N -1.710 118.651 120.570 -0.349 0.000 2.142 335 I HA -0.268 3.891 4.170 -0.017 0.000 0.240 335 I C 2.387 178.379 176.117 -0.208 0.000 1.078 335 I CA 1.341 62.412 61.300 -0.381 0.000 1.343 335 I CB -0.406 37.246 38.000 -0.580 0.000 1.046 335 I HN 0.353 nan 8.210 nan 0.000 0.405 336 Y N 1.023 121.153 120.300 -0.282 0.000 2.242 336 Y HA -0.140 4.402 4.550 -0.012 0.000 0.291 336 Y C 2.714 178.460 175.900 -0.257 0.000 1.137 336 Y CA 0.961 58.919 58.100 -0.236 0.000 1.181 336 Y CB -0.870 37.478 38.460 -0.186 0.000 0.989 336 Y HN 0.113 nan 8.280 nan 0.000 0.527 337 R N -0.882 119.561 120.500 -0.096 0.000 2.066 337 R HA -0.127 4.203 4.340 -0.017 0.000 0.232 337 R C 2.656 178.838 176.300 -0.196 0.000 1.131 337 R CA 1.363 57.372 56.100 -0.152 0.000 0.955 337 R CB -0.582 29.616 30.300 -0.170 0.000 0.851 337 R HN 0.169 nan 8.270 nan 0.000 0.432 338 S N 0.590 116.137 115.700 -0.255 0.000 2.348 338 S HA -0.164 4.296 4.470 -0.017 0.000 0.221 338 S C 2.104 176.451 174.600 -0.422 0.000 1.033 338 S CA 1.354 59.323 58.200 -0.386 0.000 1.010 338 S CB -0.178 62.722 63.200 -0.500 0.000 0.891 338 S HN 0.435 nan 8.310 nan 0.000 0.442 339 A N 1.588 124.218 122.820 -0.317 0.000 1.940 339 A HA -0.147 4.163 4.320 -0.017 0.000 0.219 339 A C 2.258 179.761 177.584 -0.133 0.000 1.176 339 A CA 1.819 53.732 52.037 -0.206 0.000 0.631 339 A CB -0.719 18.231 19.000 -0.084 0.000 0.814 339 A HN 0.627 nan 8.150 nan 0.000 0.446 340 R N -0.983 119.428 120.500 -0.148 0.000 2.075 340 R HA -0.100 4.230 4.340 -0.017 0.000 0.226 340 R C 0.894 177.133 176.300 -0.101 0.000 1.114 340 R CA 1.630 57.654 56.100 -0.127 0.000 0.972 340 R CB -0.106 30.089 30.300 -0.174 0.000 0.869 340 R HN 0.422 nan 8.270 nan 0.000 0.437 341 D N -1.508 118.816 120.400 -0.127 0.000 2.355 341 D HA 0.119 4.749 4.640 -0.017 0.000 0.206 341 D C 0.784 177.043 176.300 -0.069 0.000 1.010 341 D CA 1.055 55.000 54.000 -0.093 0.000 0.875 341 D CB 0.691 41.429 40.800 -0.102 0.000 0.966 341 D HN 0.469 nan 8.370 nan 0.000 0.512 342 G N 0.908 109.636 108.800 -0.120 0.000 2.160 342 G HA2 -0.187 3.763 3.960 -0.017 0.000 0.244 342 G HA3 -0.187 3.763 3.960 -0.017 0.000 0.244 342 G C 0.322 175.278 174.900 0.094 0.000 1.022 342 G CA 0.587 45.679 45.100 -0.013 0.000 0.741 342 G HN 0.463 nan 8.290 nan 0.000 0.508 343 V N -3.568 116.323 119.914 -0.039 0.000 3.001 343 V HA 0.857 4.967 4.120 -0.017 0.000 0.314 343 V C 0.595 176.681 176.094 -0.013 0.000 1.099 343 V CA -1.229 61.108 62.300 0.061 0.000 0.989 343 V CB 1.699 33.520 31.823 -0.003 0.000 1.040 343 V HN 0.608 nan 8.190 nan 0.000 0.434 344 R N 2.012 122.595 120.500 0.138 0.000 2.590 344 R HA 0.417 4.747 4.340 -0.017 0.000 0.274 344 R C -0.960 175.298 176.300 -0.070 0.000 1.061 344 R CA -0.235 55.908 56.100 0.070 0.000 1.081 344 R CB 0.443 30.784 30.300 0.067 0.000 0.984 344 R HN 0.763 nan 8.270 nan 0.000 0.448 345 I N 7.031 127.521 120.570 -0.133 0.000 2.410 345 I HA 0.354 4.513 4.170 -0.017 0.000 0.286 345 I C -2.226 173.795 176.117 -0.160 0.000 1.009 345 I CA -2.547 58.660 61.300 -0.156 0.000 1.111 345 I CB 1.630 39.507 38.000 -0.205 0.000 1.262 345 I HN 0.627 nan 8.210 nan 0.000 0.443 346 P HA 0.535 nan 4.420 nan 0.000 0.282 346 P C -1.010 176.194 177.300 -0.161 0.000 1.259 346 P CA -0.598 62.421 63.100 -0.134 0.000 0.826 346 P CB 1.912 33.554 31.700 -0.097 0.000 1.064 347 L N 1.703 122.831 121.223 -0.158 0.000 2.333 347 L HA 0.557 4.887 4.340 -0.017 0.000 0.269 347 L C -2.006 174.798 176.870 -0.109 0.000 1.010 347 L CA -2.168 52.574 54.840 -0.164 0.000 0.818 347 L CB 1.867 43.816 42.059 -0.182 0.000 1.306 347 L HN 0.288 nan 8.230 nan 0.000 0.430 348 P HA 0.287 nan 4.420 nan 0.000 0.282 348 P C -0.862 176.361 177.300 -0.129 0.000 1.249 348 P CA -0.486 62.555 63.100 -0.098 0.000 0.806 348 P CB 0.884 32.569 31.700 -0.024 0.000 0.984 349 L N 1.607 122.683 121.223 -0.244 0.000 2.467 349 L HA 0.157 4.487 4.340 -0.017 0.000 0.270 349 L C 1.276 178.138 176.870 -0.015 0.000 1.205 349 L CA -0.242 54.437 54.840 -0.269 0.000 0.828 349 L CB -0.189 41.442 42.059 -0.712 0.000 1.101 349 L HN 0.343 nan 8.230 nan 0.000 0.479 350 D N 0.000 120.415 120.400 0.025 0.000 6.856 350 D HA 0.000 4.630 4.640 -0.017 0.000 0.175 350 D CA 0.000 54.071 54.000 0.119 0.000 0.868 350 D CB 0.000 40.839 40.800 0.065 0.000 0.688 350 D HN 0.000 nan 8.370 nan 0.000 0.683