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 1eja_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcAAN SIPYQVSLNX XSGSHFcGGS LINSQWVVSA AHcYKSRIQV DATA SEQUENCE RLXGEHNIDV LEGNEQFINA AKIITHPNFN GNTLDNDIML IKLSSPATLN DATA SEQUENCE SRVATVSLPR XScAAXAGTE cLISGWGNTK SSGSSYPSLL QcLKAPVLSD DATA SEQUENCE SScKSSYPGQ ITGNMIcVFL EGKDScQGDS GGPVVcNGQX XXXLQGIVSW DATA SEQUENCE GYXGcQKNKP GVYTKVcNYV NWIQQTIAAN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.103 176.117 -0.023 0.000 1.063 16 I CA 0.000 61.289 61.300 -0.019 0.000 1.566 16 I CB 0.000 37.962 38.000 -0.064 0.000 1.214 17 V N 4.284 124.202 119.914 0.006 0.000 2.427 17 V HA 0.711 4.833 4.120 0.003 0.000 0.286 17 V C 1.165 177.277 176.094 0.030 0.000 1.034 17 V CA 0.573 62.877 62.300 0.005 0.000 0.893 17 V CB 1.405 33.234 31.823 0.010 0.000 0.982 17 V HN 1.113 nan 8.190 nan 0.000 0.452 18 G N 3.575 112.387 108.800 0.019 0.000 2.143 18 G HA2 -0.141 3.820 3.960 0.003 0.000 0.248 18 G HA3 -0.141 3.820 3.960 0.003 0.000 0.248 18 G C 0.439 175.374 174.900 0.058 0.000 0.991 18 G CA 0.149 45.267 45.100 0.029 0.000 0.689 18 G HN 1.299 nan 8.290 nan 0.000 0.522 19 G N -0.882 107.948 108.800 0.050 0.000 2.642 19 G HA2 0.859 4.821 3.960 0.003 0.000 0.291 19 G HA3 0.859 4.821 3.960 0.003 0.000 0.291 19 G C -0.343 174.631 174.900 0.123 0.000 1.345 19 G CA -0.435 44.713 45.100 0.080 0.000 1.043 19 G HN 1.176 nan 8.290 nan 0.000 0.528 20 Y N -2.727 117.563 120.300 -0.017 0.000 2.598 20 Y HA 0.716 5.267 4.550 0.002 0.000 0.340 20 Y C 0.101 175.985 175.900 -0.027 0.000 1.038 20 Y CA -1.553 56.536 58.100 -0.017 0.000 1.100 20 Y CB 0.524 38.978 38.460 -0.011 0.000 1.281 20 Y HN 0.401 nan 8.280 nan 0.000 0.488 21 T N 2.318 116.901 114.554 0.048 0.000 2.870 21 T HA 0.195 4.547 4.350 0.003 0.000 0.300 21 T C -0.243 174.439 174.700 -0.030 0.000 0.989 21 T CA -0.257 61.820 62.100 -0.038 0.000 1.139 21 T CB -0.435 68.459 68.868 0.044 0.000 0.920 21 T HN 0.767 nan 8.240 nan 0.000 0.537 22 c N 3.566 122.079 118.600 -0.145 0.000 2.644 22 c HA 0.588 5.160 4.570 0.003 0.000 0.417 22 c C 1.468 175.619 174.090 0.101 0.000 1.304 22 c CA -1.154 55.127 56.329 -0.079 0.000 2.035 22 c CB -0.836 41.576 42.510 -0.164 0.000 2.673 22 c HN 1.027 nan 8.230 nan 0.000 0.602 23 A N 2.798 125.669 122.820 0.085 0.000 2.466 23 A HA 0.504 4.826 4.320 0.003 0.000 0.238 23 A C 0.721 178.271 177.584 -0.056 0.000 1.074 23 A CA 0.169 52.229 52.037 0.038 0.000 0.774 23 A CB -0.017 18.997 19.000 0.024 0.000 1.015 23 A HN 1.519 nan 8.150 nan 0.000 0.498 24 A N 1.491 124.158 122.820 -0.256 0.000 2.565 24 A HA 0.293 4.615 4.320 0.003 0.000 0.237 24 A C 0.828 178.279 177.584 -0.223 0.000 1.053 24 A CA 0.695 52.414 52.037 -0.530 0.000 0.755 24 A CB -0.957 17.752 19.000 -0.485 0.000 0.980 24 A HN 1.274 nan 8.150 nan 0.000 0.506 25 N N 0.992 119.599 118.700 -0.155 0.000 2.678 25 N HA -0.217 4.525 4.740 0.003 0.000 0.249 25 N C 1.000 176.465 175.510 -0.075 0.000 1.119 25 N CA 0.756 53.760 53.050 -0.076 0.000 0.718 25 N CB -0.826 37.619 38.487 -0.069 0.000 1.060 25 N HN 0.645 nan 8.380 nan 0.000 0.552 26 S N -0.389 115.267 115.700 -0.074 0.000 2.436 26 S HA 0.116 4.588 4.470 0.003 0.000 0.228 26 S C 0.658 175.182 174.600 -0.127 0.000 1.014 26 S CA 0.355 58.516 58.200 -0.065 0.000 0.950 26 S CB 0.343 63.523 63.200 -0.034 0.000 0.784 26 S HN 0.320 nan 8.310 nan 0.000 0.504 27 I N 3.140 123.573 120.570 -0.228 0.000 2.779 27 I HA 0.296 4.467 4.170 0.003 0.000 0.294 27 I C -1.992 173.791 176.117 -0.556 0.000 1.241 27 I CA -2.271 58.716 61.300 -0.521 0.000 1.069 27 I CB 0.409 38.088 38.000 -0.535 0.000 1.772 27 I HN 0.102 nan 8.210 nan 0.000 0.582 28 P HA -0.172 nan 4.420 nan 0.000 0.226 28 P C 0.842 178.069 177.300 -0.123 0.000 1.146 28 P CA 1.460 64.459 63.100 -0.167 0.000 0.773 28 P CB -0.073 31.602 31.700 -0.042 0.000 0.772 29 Y N -1.788 118.520 120.300 0.013 0.000 2.458 29 Y HA 0.467 5.020 4.550 0.004 0.000 0.256 29 Y C 1.049 176.964 175.900 0.025 0.000 1.159 29 Y CA -1.353 56.759 58.100 0.020 0.000 1.261 29 Y CB -1.165 37.306 38.460 0.017 0.000 1.119 29 Y HN -0.168 nan 8.280 nan 0.000 0.524 30 Q N 2.764 122.427 119.800 -0.229 0.000 2.304 30 Q HA 0.493 4.835 4.340 0.003 0.000 0.260 30 Q C -0.467 175.583 176.000 0.083 0.000 0.965 30 Q CA -0.417 55.348 55.803 -0.064 0.000 0.898 30 Q CB 1.386 29.965 28.738 -0.265 0.000 1.196 30 Q HN 0.350 nan 8.270 nan 0.000 0.402 31 V N 0.306 120.320 119.914 0.168 0.000 3.141 31 V HA 0.868 4.990 4.120 0.003 0.000 0.312 31 V C -0.854 175.398 176.094 0.264 0.000 1.157 31 V CA -0.740 61.664 62.300 0.175 0.000 1.041 31 V CB 1.988 33.860 31.823 0.081 0.000 1.071 31 V HN 0.722 nan 8.190 nan 0.000 0.441 32 S N 1.542 117.312 115.700 0.116 0.000 2.482 32 S HA 0.738 5.210 4.470 0.003 0.000 0.303 32 S C -0.817 173.750 174.600 -0.056 0.000 1.091 32 S CA -0.741 57.502 58.200 0.073 0.000 1.057 32 S CB 0.907 63.976 63.200 -0.218 0.000 1.031 32 S HN 0.806 nan 8.310 nan 0.000 0.485 33 L N 5.077 126.178 121.223 -0.204 0.000 2.275 33 L HA 0.528 4.869 4.340 0.003 0.000 0.288 33 L C 0.571 177.263 176.870 -0.297 0.000 1.046 33 L CA -0.653 53.974 54.840 -0.354 0.000 0.805 33 L CB 0.971 42.583 42.059 -0.744 0.000 1.193 33 L HN 0.664 nan 8.230 nan 0.000 0.426 38 G N 1.044 109.858 108.800 0.023 0.000 2.308 38 G HA2 -0.035 3.927 3.960 0.003 0.000 0.221 38 G HA3 -0.035 3.927 3.960 0.003 0.000 0.221 38 G C 0.266 175.180 174.900 0.024 0.000 1.032 38 G CA 0.333 45.436 45.100 0.004 0.000 0.623 38 G HN 2.359 nan 8.290 nan 0.000 0.506 39 S N -1.556 114.179 115.700 0.059 0.000 2.655 39 S HA 0.521 4.993 4.470 0.003 0.000 0.266 39 S C -0.826 173.861 174.600 0.145 0.000 1.149 39 S CA 0.169 58.411 58.200 0.071 0.000 0.818 39 S CB 1.406 64.627 63.200 0.035 0.000 1.130 39 S HN 1.543 nan 8.310 nan 0.000 0.476 40 H N 0.961 120.032 119.070 0.001 0.000 2.975 40 H HA 0.462 5.021 4.556 0.004 0.000 0.303 40 H C 0.324 175.709 175.328 0.094 0.000 1.023 40 H CA 0.398 56.427 56.048 -0.032 0.000 1.473 40 H CB 0.134 29.809 29.762 -0.146 0.000 1.498 40 H HN 0.627 nan 8.280 nan 0.000 0.549 41 F N 1.083 120.706 119.950 -0.545 0.000 2.831 41 F HA 0.440 4.969 4.527 0.003 0.000 0.334 41 F C -0.524 175.034 175.800 -0.403 0.000 1.071 41 F CA -0.805 56.965 58.000 -0.383 0.000 1.172 41 F CB -0.104 38.782 39.000 -0.189 0.000 1.054 41 F HN 0.437 nan 8.300 nan 0.000 0.572 42 c N 0.487 118.382 118.600 -1.176 0.000 3.312 42 c HA 0.764 5.336 4.570 0.003 0.000 0.332 42 c C 0.635 174.508 174.090 -0.361 0.000 1.340 42 c CA -0.593 55.337 56.329 -0.665 0.000 1.265 42 c CB 1.165 43.299 42.510 -0.627 0.000 1.563 42 c HN 0.701 nan 8.230 nan 0.000 0.471 43 G N -0.143 108.638 108.800 -0.032 0.000 2.613 43 G HA2 0.850 4.812 3.960 0.003 0.000 0.303 43 G HA3 0.850 4.812 3.960 0.003 0.000 0.303 43 G C -0.305 174.622 174.900 0.045 0.000 1.312 43 G CA 0.115 45.306 45.100 0.152 0.000 1.036 43 G HN 1.511 nan 8.290 nan 0.000 0.513 44 G N -1.897 106.962 108.800 0.099 0.000 2.466 44 G HA2 0.510 4.472 3.960 0.003 0.000 0.291 44 G HA3 0.510 4.472 3.960 0.003 0.000 0.291 44 G C -1.344 173.631 174.900 0.126 0.000 1.460 44 G CA -0.310 44.838 45.100 0.080 0.000 0.791 44 G HN 0.860 nan 8.290 nan 0.000 0.505 45 S N -0.689 115.088 115.700 0.128 0.000 2.500 45 S HA 0.554 5.026 4.470 0.003 0.000 0.301 45 S C -0.820 173.869 174.600 0.147 0.000 1.092 45 S CA -0.529 57.772 58.200 0.169 0.000 1.030 45 S CB 1.740 65.019 63.200 0.132 0.000 1.031 45 S HN 0.797 nan 8.310 nan 0.000 0.483 46 L N 4.989 126.314 121.223 0.171 0.000 2.268 46 L HA 0.455 4.796 4.340 0.003 0.000 0.289 46 L C 0.608 177.554 176.870 0.126 0.000 1.064 46 L CA -0.038 54.887 54.840 0.142 0.000 0.824 46 L CB -0.163 41.975 42.059 0.131 0.000 1.202 46 L HN 0.811 nan 8.230 nan 0.000 0.433 47 I N 1.893 122.536 120.570 0.121 0.000 3.419 47 I HA 0.235 4.406 4.170 0.003 0.000 0.286 47 I C 0.288 176.458 176.117 0.088 0.000 1.268 47 I CA 0.032 61.382 61.300 0.083 0.000 1.414 47 I CB -0.354 37.684 38.000 0.063 0.000 1.074 47 I HN 0.719 nan 8.210 nan 0.000 0.457 48 N N 0.390 119.169 118.700 0.131 0.000 3.171 48 N HA -0.030 4.712 4.740 0.003 0.000 0.239 48 N C 0.409 176.001 175.510 0.137 0.000 1.275 48 N CA 0.210 53.336 53.050 0.126 0.000 0.920 48 N CB 1.237 39.803 38.487 0.132 0.000 1.554 48 N HN -0.006 nan 8.380 nan 0.000 0.504 49 S N 0.800 116.559 115.700 0.099 0.000 2.443 49 S HA -0.350 4.122 4.470 0.003 0.000 0.246 49 S C 1.181 175.811 174.600 0.049 0.000 1.058 49 S CA 2.058 60.299 58.200 0.069 0.000 1.028 49 S CB -0.385 62.847 63.200 0.054 0.000 0.821 49 S HN 0.774 nan 8.310 nan 0.000 0.484 50 Q N -1.372 118.474 119.800 0.077 0.000 2.189 50 Q HA 0.312 4.654 4.340 0.003 0.000 0.223 50 Q C -1.167 174.681 176.000 -0.254 0.000 0.828 50 Q CA -0.505 55.257 55.803 -0.069 0.000 0.967 50 Q CB 0.633 29.327 28.738 -0.072 0.000 1.139 50 Q HN 0.686 nan 8.270 nan 0.000 0.497 51 W N -0.220 121.082 121.300 0.003 0.000 2.915 51 W HA 0.592 5.254 4.660 0.003 0.000 0.337 51 W C -1.031 175.496 176.519 0.012 0.000 1.102 51 W CA -0.647 56.699 57.345 0.000 0.000 1.224 51 W CB 1.679 31.129 29.460 -0.016 0.000 1.416 51 W HN -0.333 nan 8.180 nan 0.000 0.503 52 V N 3.299 123.370 119.914 0.262 0.000 2.656 52 V HA 0.576 4.698 4.120 0.003 0.000 0.307 52 V C -0.614 175.596 176.094 0.194 0.000 1.051 52 V CA -1.099 61.306 62.300 0.175 0.000 0.893 52 V CB 1.825 33.703 31.823 0.092 0.000 0.999 52 V HN 0.296 nan 8.190 nan 0.000 0.426 53 V N 3.256 123.260 119.914 0.150 0.000 2.547 53 V HA 0.828 4.950 4.120 0.003 0.000 0.299 53 V C 0.135 176.286 176.094 0.095 0.000 1.040 53 V CA 0.031 62.412 62.300 0.135 0.000 0.913 53 V CB 1.732 33.625 31.823 0.116 0.000 0.992 53 V HN 0.973 nan 8.190 nan 0.000 0.449 54 S N 2.122 117.868 115.700 0.075 0.000 2.843 54 S HA 0.851 5.323 4.470 0.003 0.000 0.301 54 S C -0.827 173.765 174.600 -0.013 0.000 1.206 54 S CA 0.124 58.339 58.200 0.025 0.000 0.875 54 S CB 1.561 64.757 63.200 -0.006 0.000 1.248 54 S HN 1.214 nan 8.310 nan 0.000 0.555 55 A N 0.552 123.323 122.820 -0.082 0.000 2.304 55 A HA 0.768 5.090 4.320 0.003 0.000 0.301 55 A C 1.114 178.553 177.584 -0.241 0.000 1.132 55 A CA 0.162 52.112 52.037 -0.145 0.000 0.819 55 A CB 0.512 19.389 19.000 -0.205 0.000 1.094 55 A HN 1.373 nan 8.150 nan 0.000 0.492 56 A N 1.055 123.668 122.820 -0.346 0.000 1.969 56 A HA -0.101 4.221 4.320 0.003 0.000 0.218 56 A C 1.631 178.949 177.584 -0.443 0.000 1.169 56 A CA 1.554 53.261 52.037 -0.549 0.000 0.635 56 A CB -0.870 17.384 19.000 -1.243 0.000 0.810 56 A HN 1.052 nan 8.150 nan 0.000 0.445 57 H N -2.216 116.685 119.070 -0.282 0.000 2.562 57 H HA 0.064 4.621 4.556 0.003 0.000 0.272 57 H C 1.021 176.417 175.328 0.112 0.000 1.019 57 H CA 0.977 57.045 56.048 0.034 0.000 1.160 57 H CB -0.693 29.186 29.762 0.194 0.000 1.334 57 H HN 0.383 nan 8.280 nan 0.000 0.611 58 c N 0.389 118.874 118.600 -0.191 0.000 2.906 58 c HA 0.105 4.677 4.570 0.003 0.000 0.274 58 c C 0.798 175.003 174.090 0.191 0.000 1.257 58 c CA -0.710 55.637 56.329 0.031 0.000 1.695 58 c CB -1.680 40.780 42.510 -0.082 0.000 1.958 58 c HN 0.589 nan 8.230 nan 0.000 0.619 59 Y N 3.335 123.646 120.300 0.019 0.000 2.903 59 Y HA 0.178 4.730 4.550 0.003 0.000 0.338 59 Y C 0.359 176.271 175.900 0.021 0.000 1.265 59 Y CA 1.049 59.167 58.100 0.031 0.000 1.532 59 Y CB 0.160 38.617 38.460 -0.005 0.000 1.293 59 Y HN 0.259 nan 8.280 nan 0.000 0.609 60 K N 2.765 122.446 120.400 -1.199 0.000 2.562 60 K HA 0.161 4.482 4.320 0.003 0.000 0.267 60 K C 0.492 176.505 176.600 -0.979 0.000 0.938 60 K CA -0.061 55.707 56.287 -0.866 0.000 0.840 60 K CB 1.972 34.163 32.500 -0.514 0.000 1.390 60 K HN 0.614 nan 8.250 nan 0.000 0.428 61 S N 1.246 116.650 115.700 -0.494 0.000 2.382 61 S HA -0.112 4.360 4.470 0.003 0.000 0.228 61 S C 0.562 175.069 174.600 -0.155 0.000 1.027 61 S CA 0.705 58.784 58.200 -0.202 0.000 0.991 61 S CB -0.084 63.086 63.200 -0.049 0.000 0.823 61 S HN 0.511 nan 8.310 nan 0.000 0.469 62 R N 0.421 120.823 120.500 -0.164 0.000 2.480 62 R HA 0.741 5.082 4.340 0.003 0.000 0.306 62 R C -1.293 174.956 176.300 -0.084 0.000 0.958 62 R CA -0.334 55.707 56.100 -0.098 0.000 0.861 62 R CB 1.625 31.882 30.300 -0.072 0.000 1.171 62 R HN 0.298 nan 8.270 nan 0.000 0.445 63 I N 1.815 122.366 120.570 -0.031 0.000 2.607 63 I HA 0.231 4.403 4.170 0.003 0.000 0.290 63 I C -0.759 175.381 176.117 0.039 0.000 1.129 63 I CA -0.771 60.553 61.300 0.041 0.000 1.042 63 I CB 2.607 40.647 38.000 0.066 0.000 1.242 63 I HN 0.457 nan 8.210 nan 0.000 0.421 64 Q N 5.070 124.910 119.800 0.067 0.000 2.322 64 Q HA 0.578 4.919 4.340 0.003 0.000 0.265 64 Q C -1.674 174.349 176.000 0.038 0.000 0.985 64 Q CA -0.665 55.173 55.803 0.057 0.000 0.849 64 Q CB 2.330 31.121 28.738 0.088 0.000 1.274 64 Q HN 0.532 nan 8.270 nan 0.000 0.449 65 V N 5.192 125.112 119.914 0.011 0.000 2.407 65 V HA 0.436 4.558 4.120 0.003 0.000 0.278 65 V C -0.171 175.880 176.094 -0.072 0.000 1.037 65 V CA -0.629 61.655 62.300 -0.027 0.000 0.900 65 V CB 1.179 32.985 31.823 -0.027 0.000 0.983 65 V HN 0.711 nan 8.190 nan 0.000 0.459 66 R N 5.373 125.790 120.500 -0.139 0.000 2.265 66 R HA 0.648 4.990 4.340 0.003 0.000 0.328 66 R C -1.194 174.962 176.300 -0.240 0.000 0.969 66 R CA -0.558 55.348 56.100 -0.323 0.000 0.832 66 R CB 1.352 31.419 30.300 -0.388 0.000 1.139 66 R HN 0.438 nan 8.270 nan 0.000 0.457 70 E N -0.281 119.937 120.200 0.031 0.000 2.319 70 E HA 0.469 4.821 4.350 0.003 0.000 0.268 70 E C 0.401 177.183 176.600 0.303 0.000 1.050 70 E CA -0.375 56.070 56.400 0.075 0.000 0.878 70 E CB 2.109 31.754 29.700 -0.092 0.000 1.066 70 E HN 0.348 nan 8.360 nan 0.000 0.406 71 H N 0.589 119.769 119.070 0.183 0.000 2.276 71 H HA 0.109 4.667 4.556 0.004 0.000 0.199 71 H C -0.277 175.229 175.328 0.295 0.000 0.867 71 H CA 0.027 56.207 56.048 0.221 0.000 0.948 71 H CB 0.674 30.487 29.762 0.086 0.000 1.251 71 H HN 0.300 nan 8.280 nan 0.000 0.388 72 N N 1.845 120.602 118.700 0.095 0.000 2.621 72 N HA 0.099 4.841 4.740 0.003 0.000 0.237 72 N C 1.020 176.471 175.510 -0.097 0.000 0.997 72 N CA -0.127 52.927 53.050 0.006 0.000 0.918 72 N CB 0.517 39.036 38.487 0.053 0.000 1.122 72 N HN 0.597 nan 8.380 nan 0.000 0.510 73 I N -0.952 119.437 120.570 -0.302 0.000 2.850 73 I HA -0.069 4.103 4.170 0.003 0.000 0.266 73 I C 0.152 176.125 176.117 -0.239 0.000 1.257 73 I CA 1.003 62.011 61.300 -0.488 0.000 1.465 73 I CB 0.069 37.499 38.000 -0.950 0.000 1.091 73 I HN 0.113 nan 8.210 nan 0.000 0.467 74 D N 1.090 121.413 120.400 -0.129 0.000 2.350 74 D HA 0.233 4.875 4.640 0.003 0.000 0.213 74 D C 0.491 176.775 176.300 -0.026 0.000 1.031 74 D CA 0.502 54.464 54.000 -0.063 0.000 0.861 74 D CB 1.109 41.890 40.800 -0.032 0.000 0.926 74 D HN 0.241 nan 8.370 nan 0.000 0.520 75 V N 1.305 121.209 119.914 -0.016 0.000 2.876 75 V HA 0.250 4.372 4.120 0.003 0.000 0.312 75 V C -0.553 175.562 176.094 0.036 0.000 1.085 75 V CA -1.081 61.228 62.300 0.015 0.000 0.945 75 V CB 2.933 34.772 31.823 0.026 0.000 1.017 75 V HN -0.122 nan 8.190 nan 0.000 0.428 76 L N 2.853 124.109 121.223 0.055 0.000 2.278 76 L HA 0.426 4.768 4.340 0.003 0.000 0.287 76 L C 0.937 177.850 176.870 0.072 0.000 1.072 76 L CA 0.823 55.720 54.840 0.094 0.000 0.819 76 L CB 0.628 42.740 42.059 0.089 0.000 1.176 76 L HN 0.762 nan 8.230 nan 0.000 0.435 77 E N 3.390 123.635 120.200 0.074 0.000 2.276 77 E HA 0.231 4.583 4.350 0.003 0.000 0.193 77 E C 1.151 177.784 176.600 0.055 0.000 0.983 77 E CA 0.606 57.042 56.400 0.060 0.000 0.861 77 E CB 0.241 29.978 29.700 0.062 0.000 0.817 77 E HN 1.038 nan 8.360 nan 0.000 0.485 78 G N 1.137 109.980 108.800 0.071 0.000 2.184 78 G HA2 -0.244 3.718 3.960 0.003 0.000 0.206 78 G HA3 -0.244 3.718 3.960 0.003 0.000 0.206 78 G C 0.537 175.471 174.900 0.056 0.000 0.995 78 G CA 0.277 45.416 45.100 0.064 0.000 0.651 78 G HN 0.305 nan 8.290 nan 0.000 0.511 79 N N 0.080 118.807 118.700 0.046 0.000 2.348 79 N HA 0.198 4.940 4.740 0.003 0.000 0.183 79 N C 0.292 175.806 175.510 0.006 0.000 1.094 79 N CA -0.132 52.932 53.050 0.025 0.000 0.885 79 N CB 0.406 38.901 38.487 0.014 0.000 1.065 79 N HN 0.443 nan 8.380 nan 0.000 0.472 80 E N 1.534 121.727 120.200 -0.012 0.000 2.418 80 E HA 0.072 4.424 4.350 0.003 0.000 0.261 80 E C -0.431 176.103 176.600 -0.109 0.000 1.070 80 E CA 0.583 56.890 56.400 -0.155 0.000 0.931 80 E CB 0.538 30.009 29.700 -0.383 0.000 0.954 80 E HN 0.136 nan 8.360 nan 0.000 0.439 81 Q N 1.383 121.039 119.800 -0.241 0.000 2.321 81 Q HA 0.402 4.744 4.340 0.003 0.000 0.270 81 Q C -1.287 174.590 176.000 -0.204 0.000 1.032 81 Q CA -0.580 55.184 55.803 -0.064 0.000 0.784 81 Q CB 1.243 29.964 28.738 -0.029 0.000 1.264 81 Q HN 0.383 nan 8.270 nan 0.000 0.448 82 F N 3.300 123.240 119.950 -0.016 0.000 2.402 82 F HA 0.543 5.071 4.527 0.001 0.000 0.355 82 F C -0.079 175.707 175.800 -0.022 0.000 1.123 82 F CA -0.621 57.366 58.000 -0.021 0.000 1.021 82 F CB 0.750 39.736 39.000 -0.024 0.000 1.160 82 F HN 0.281 nan 8.300 nan 0.000 0.451 83 I N 3.407 124.042 120.570 0.107 0.000 2.533 83 I HA 0.310 4.481 4.170 0.003 0.000 0.290 83 I C -0.509 175.625 176.117 0.028 0.000 1.056 83 I CA -0.942 60.388 61.300 0.051 0.000 1.057 83 I CB 1.813 39.817 38.000 0.006 0.000 1.240 83 I HN 0.450 nan 8.210 nan 0.000 0.423 84 N N 3.283 121.991 118.700 0.014 0.000 2.483 84 N HA 0.433 5.175 4.740 0.003 0.000 0.269 84 N C -0.217 175.273 175.510 -0.032 0.000 1.209 84 N CA -0.346 52.704 53.050 -0.001 0.000 0.969 84 N CB 1.623 40.108 38.487 -0.004 0.000 1.173 84 N HN 0.681 nan 8.380 nan 0.000 0.475 85 A N 0.325 123.124 122.820 -0.035 0.000 2.366 85 A HA 0.508 4.830 4.320 0.003 0.000 0.272 85 A C 0.936 178.479 177.584 -0.068 0.000 1.135 85 A CA -0.190 51.809 52.037 -0.063 0.000 0.804 85 A CB 0.292 19.268 19.000 -0.040 0.000 1.064 85 A HN 0.765 nan 8.150 nan 0.000 0.499 86 A N 2.975 125.730 122.820 -0.110 0.000 1.911 86 A HA 0.240 4.562 4.320 0.003 0.000 0.212 86 A C 0.932 178.476 177.584 -0.067 0.000 1.189 86 A CA 0.989 52.971 52.037 -0.092 0.000 0.639 86 A CB 0.062 18.986 19.000 -0.126 0.000 0.839 86 A HN 0.723 nan 8.150 nan 0.000 0.449 87 K N -0.579 119.764 120.400 -0.095 0.000 2.464 87 K HA 0.687 5.009 4.320 0.003 0.000 0.253 87 K C -1.692 174.923 176.600 0.025 0.000 0.933 87 K CA -0.290 55.986 56.287 -0.018 0.000 0.801 87 K CB 2.435 34.930 32.500 -0.008 0.000 1.271 87 K HN 0.168 nan 8.250 nan 0.000 0.430 88 I N 4.163 124.807 120.570 0.124 0.000 2.439 88 I HA 0.385 4.556 4.170 0.003 0.000 0.283 88 I C -0.753 175.509 176.117 0.241 0.000 1.023 88 I CA -0.671 60.753 61.300 0.206 0.000 1.100 88 I CB 1.198 39.372 38.000 0.289 0.000 1.238 88 I HN 0.407 nan 8.210 nan 0.000 0.445 89 I N 5.704 126.425 120.570 0.252 0.000 2.382 89 I HA 0.289 4.461 4.170 0.003 0.000 0.286 89 I C 0.395 176.671 176.117 0.265 0.000 1.002 89 I CA -0.464 60.980 61.300 0.240 0.000 1.135 89 I CB 1.987 40.141 38.000 0.256 0.000 1.288 89 I HN 0.532 nan 8.210 nan 0.000 0.448 90 T N 1.561 116.209 114.554 0.157 0.000 2.907 90 T HA 0.269 4.621 4.350 0.003 0.000 0.284 90 T C 0.044 174.817 174.700 0.123 0.000 1.004 90 T CA -0.621 61.530 62.100 0.086 0.000 1.063 90 T CB 1.423 70.239 68.868 -0.088 0.000 0.992 90 T HN 0.446 nan 8.240 nan 0.000 0.483 91 H N 2.832 121.840 119.070 -0.104 0.000 3.001 91 H HA 0.084 4.641 4.556 0.003 0.000 0.334 91 H C -1.737 173.535 175.328 -0.094 0.000 1.034 91 H CA -1.126 54.721 56.048 -0.334 0.000 1.420 91 H CB 1.124 30.541 29.762 -0.575 0.000 1.405 91 H HN 0.448 nan 8.280 nan 0.000 0.593 92 P HA -0.107 nan 4.420 nan 0.000 0.215 92 P C 0.234 177.611 177.300 0.129 0.000 1.153 92 P CA 1.691 64.784 63.100 -0.012 0.000 0.853 92 P CB 0.224 31.872 31.700 -0.086 0.000 0.788 93 N N -1.620 117.273 118.700 0.322 0.000 2.322 93 N HA 0.067 4.809 4.740 0.003 0.000 0.216 93 N C -0.184 175.416 175.510 0.151 0.000 1.144 93 N CA -0.512 52.663 53.050 0.209 0.000 0.830 93 N CB -0.350 38.243 38.487 0.178 0.000 1.034 93 N HN 0.073 nan 8.380 nan 0.000 0.484 94 F N 2.277 122.251 119.950 0.040 0.000 2.578 94 F HA 0.095 4.624 4.527 0.003 0.000 0.376 94 F C 0.303 176.083 175.800 -0.033 0.000 1.085 94 F CA -0.598 57.383 58.000 -0.030 0.000 1.260 94 F CB 0.308 39.300 39.000 -0.013 0.000 1.095 94 F HN -0.004 nan 8.300 nan 0.000 0.573 95 N N 4.406 122.627 118.700 -0.799 0.000 2.469 95 N HA 0.211 4.952 4.740 0.003 0.000 0.253 95 N C 0.875 175.741 175.510 -1.074 0.000 0.970 95 N CA 0.250 52.870 53.050 -0.716 0.000 0.940 95 N CB 1.589 39.851 38.487 -0.376 0.000 1.128 95 N HN 0.896 nan 8.380 nan 0.000 0.503 96 G N 3.083 111.360 108.800 -0.871 0.000 2.509 96 G HA2 -0.211 3.750 3.960 0.003 0.000 0.218 96 G HA3 -0.211 3.750 3.960 0.003 0.000 0.218 96 G C 1.183 175.869 174.900 -0.357 0.000 1.124 96 G CA 0.364 45.118 45.100 -0.577 0.000 0.776 96 G HN 0.548 nan 8.290 nan 0.000 0.547 97 N N 0.516 119.017 118.700 -0.332 0.000 2.258 97 N HA -0.073 4.669 4.740 0.003 0.000 0.183 97 N C 2.439 177.757 175.510 -0.321 0.000 1.029 97 N CA 1.828 54.721 53.050 -0.261 0.000 0.857 97 N CB -0.552 37.817 38.487 -0.197 0.000 1.008 97 N HN 0.419 nan 8.380 nan 0.000 0.433 98 T N -0.973 113.381 114.554 -0.334 0.000 3.081 98 T HA 0.282 4.633 4.350 0.003 0.000 0.250 98 T C 1.009 175.453 174.700 -0.427 0.000 1.100 98 T CA -0.118 61.765 62.100 -0.362 0.000 1.038 98 T CB -0.018 68.709 68.868 -0.234 0.000 0.962 98 T HN 0.186 nan 8.240 nan 0.000 0.516 99 L N 0.696 121.680 121.223 -0.398 0.000 4.040 99 L HA -0.160 4.181 4.340 0.003 0.000 0.410 99 L C -0.090 176.770 176.870 -0.018 0.000 1.187 99 L CA 0.360 55.069 54.840 -0.218 0.000 0.956 99 L CB -2.091 39.766 42.059 -0.336 0.000 2.022 99 L HN 0.408 nan 8.230 nan 0.000 0.897 100 D N 0.865 121.203 120.400 -0.102 0.000 2.350 100 D HA 0.290 4.932 4.640 0.003 0.000 0.249 100 D C 0.820 177.156 176.300 0.060 0.000 1.119 100 D CA 0.576 54.576 54.000 -0.000 0.000 0.886 100 D CB 0.402 41.170 40.800 -0.053 0.000 1.195 100 D HN 0.297 nan 8.370 nan 0.000 0.437 101 N N 1.765 120.507 118.700 0.070 0.000 2.780 101 N HA -0.225 4.517 4.740 0.003 0.000 0.248 101 N C -1.209 174.317 175.510 0.027 0.000 1.102 101 N CA 0.521 53.515 53.050 -0.093 0.000 0.697 101 N CB -0.857 37.454 38.487 -0.294 0.000 1.028 101 N HN 0.419 nan 8.380 nan 0.000 0.554 102 D N 1.235 121.719 120.400 0.140 0.000 2.600 102 D HA 0.323 4.965 4.640 0.003 0.000 0.226 102 D C -0.354 175.879 176.300 -0.111 0.000 1.119 102 D CA 0.173 54.255 54.000 0.136 0.000 1.051 102 D CB -0.001 41.011 40.800 0.353 0.000 1.106 102 D HN 0.474 nan 8.370 nan 0.000 0.491 103 I N 1.530 121.941 120.570 -0.264 0.000 2.865 103 I HA 0.499 4.670 4.170 0.003 0.000 0.302 103 I C -1.646 174.412 176.117 -0.098 0.000 1.140 103 I CA -1.046 60.124 61.300 -0.217 0.000 1.021 103 I CB 1.849 39.593 38.000 -0.427 0.000 1.233 103 I HN 0.119 nan 8.210 nan 0.000 0.427 104 M N 7.228 126.856 119.600 0.046 0.000 2.421 104 M HA 0.506 4.988 4.480 0.003 0.000 0.287 104 M C -2.293 174.146 176.300 0.232 0.000 1.183 104 M CA -0.607 54.782 55.300 0.148 0.000 0.916 104 M CB 2.242 34.877 32.600 0.058 0.000 1.701 104 M HN 0.487 nan 8.290 nan 0.000 0.470 105 L N 4.995 126.401 121.223 0.305 0.000 2.329 105 L HA 0.651 4.992 4.340 0.003 0.000 0.279 105 L C -1.105 175.974 176.870 0.348 0.000 1.014 105 L CA -0.749 54.289 54.840 0.329 0.000 0.814 105 L CB 2.103 44.322 42.059 0.266 0.000 1.257 105 L HN 0.673 nan 8.230 nan 0.000 0.424 106 I N 3.253 124.010 120.570 0.312 0.000 2.439 106 I HA 0.285 4.457 4.170 0.003 0.000 0.285 106 I C -0.337 175.668 176.117 -0.187 0.000 1.021 106 I CA -0.585 60.771 61.300 0.093 0.000 1.091 106 I CB 2.018 40.049 38.000 0.051 0.000 1.242 106 I HN 0.503 nan 8.210 nan 0.000 0.439 107 K N 7.560 127.605 120.400 -0.591 0.000 2.248 107 K HA 0.506 4.828 4.320 0.003 0.000 0.281 107 K C -0.751 175.513 176.600 -0.559 0.000 1.054 107 K CA -0.537 55.040 56.287 -1.183 0.000 0.903 107 K CB 0.837 32.442 32.500 -1.492 0.000 1.077 107 K HN 0.566 nan 8.250 nan 0.000 0.474 108 L N 3.510 124.459 121.223 -0.457 0.000 2.426 108 L HA 0.029 4.371 4.340 0.003 0.000 0.271 108 L C 1.626 178.369 176.870 -0.212 0.000 1.169 108 L CA -0.258 54.438 54.840 -0.240 0.000 0.836 108 L CB 1.248 43.211 42.059 -0.160 0.000 1.112 108 L HN 0.834 nan 8.230 nan 0.000 0.465 109 S N -0.353 115.268 115.700 -0.132 0.000 2.515 109 S HA 0.004 4.476 4.470 0.003 0.000 0.231 109 S C 0.587 175.141 174.600 -0.076 0.000 0.987 109 S CA -0.039 58.102 58.200 -0.098 0.000 0.936 109 S CB -0.030 63.132 63.200 -0.062 0.000 0.766 109 S HN 0.587 nan 8.310 nan 0.000 0.528 110 S N 1.984 117.641 115.700 -0.070 0.000 2.540 110 S HA 0.566 5.038 4.470 0.003 0.000 0.275 110 S C -3.062 171.511 174.600 -0.046 0.000 1.123 110 S CA -1.212 56.961 58.200 -0.045 0.000 0.907 110 S CB 1.895 65.082 63.200 -0.021 0.000 1.081 110 S HN 0.052 nan 8.310 nan 0.000 0.476 111 P HA 0.269 nan 4.420 nan 0.000 0.268 111 P C -0.918 176.378 177.300 -0.007 0.000 1.205 111 P CA -0.057 63.032 63.100 -0.018 0.000 0.771 111 P CB 0.348 32.047 31.700 -0.002 0.000 0.858 112 A N 2.870 125.690 122.820 -0.001 0.000 2.322 112 A HA 0.436 4.757 4.320 0.003 0.000 0.269 112 A C 0.100 177.693 177.584 0.014 0.000 1.094 112 A CA -0.023 52.018 52.037 0.006 0.000 0.807 112 A CB -0.063 18.942 19.000 0.009 0.000 1.047 112 A HN 0.472 nan 8.150 nan 0.000 0.487 113 T N 2.873 117.435 114.554 0.014 0.000 2.728 113 T HA 0.429 4.781 4.350 0.003 0.000 0.296 113 T C -0.043 174.668 174.700 0.018 0.000 0.940 113 T CA 0.020 62.130 62.100 0.017 0.000 1.013 113 T CB -0.062 68.816 68.868 0.016 0.000 0.912 113 T HN 0.402 nan 8.240 nan 0.000 0.484 114 L N 4.988 126.224 121.223 0.022 0.000 2.313 114 L HA 0.398 4.740 4.340 0.003 0.000 0.282 114 L C 0.777 177.659 176.870 0.020 0.000 1.092 114 L CA -0.553 54.302 54.840 0.024 0.000 0.831 114 L CB 0.240 42.318 42.059 0.030 0.000 1.159 114 L HN 0.636 nan 8.230 nan 0.000 0.442 115 N N 0.843 119.554 118.700 0.017 0.000 2.761 115 N HA 0.279 5.021 4.740 0.003 0.000 0.246 115 N C 0.783 176.301 175.510 0.013 0.000 1.512 115 N CA 0.126 53.184 53.050 0.013 0.000 0.949 115 N CB 0.327 38.819 38.487 0.009 0.000 1.818 115 N HN 0.521 nan 8.380 nan 0.000 0.380 116 S N -0.681 115.023 115.700 0.007 0.000 2.549 116 S HA 0.269 4.741 4.470 0.003 0.000 0.225 116 S C 1.161 175.759 174.600 -0.004 0.000 1.039 116 S CA -0.336 57.867 58.200 0.005 0.000 0.942 116 S CB 0.414 63.614 63.200 0.000 0.000 0.881 116 S HN 0.247 nan 8.310 nan 0.000 0.503 117 R N 0.718 121.215 120.500 -0.005 0.000 2.317 117 R HA 0.408 4.750 4.340 0.003 0.000 0.208 117 R C -0.783 175.511 176.300 -0.010 0.000 0.914 117 R CA 0.193 56.286 56.100 -0.013 0.000 1.060 117 R CB 0.666 30.960 30.300 -0.010 0.000 1.015 117 R HN 0.241 nan 8.270 nan 0.000 0.498 118 V N 0.539 120.454 119.914 0.002 0.000 2.653 118 V HA 0.631 4.753 4.120 0.003 0.000 0.298 118 V C -0.894 175.219 176.094 0.032 0.000 1.097 118 V CA -0.833 61.474 62.300 0.012 0.000 0.908 118 V CB 1.646 33.475 31.823 0.009 0.000 1.024 118 V HN 0.199 nan 8.190 nan 0.000 0.435 119 A N 3.111 125.965 122.820 0.057 0.000 2.602 119 A HA 1.002 5.324 4.320 0.003 0.000 0.290 119 A C -0.257 177.408 177.584 0.135 0.000 1.114 119 A CA -0.149 51.939 52.037 0.085 0.000 0.683 119 A CB 2.074 21.128 19.000 0.090 0.000 1.281 119 A HN 0.988 nan 8.150 nan 0.000 0.416 120 T N -1.821 112.805 114.554 0.121 0.000 2.944 120 T HA 0.672 5.024 4.350 0.003 0.000 0.284 120 T C -0.260 174.500 174.700 0.100 0.000 1.010 120 T CA -0.505 61.668 62.100 0.121 0.000 1.025 120 T CB 1.372 70.287 68.868 0.078 0.000 1.079 120 T HN 1.699 nan 8.240 nan 0.000 0.516 121 V N 0.784 120.709 119.914 0.018 0.000 2.769 121 V HA 0.695 4.816 4.120 0.003 0.000 0.312 121 V C 0.181 176.216 176.094 -0.099 0.000 1.058 121 V CA -0.672 61.533 62.300 -0.160 0.000 0.952 121 V CB 2.041 33.535 31.823 -0.549 0.000 1.019 121 V HN 1.201 nan 8.190 nan 0.000 0.445 122 S N 4.677 120.315 115.700 -0.104 0.000 2.586 122 S HA 0.566 5.038 4.470 0.003 0.000 0.274 122 S C -0.323 174.240 174.600 -0.062 0.000 1.281 122 S CA -0.582 57.582 58.200 -0.060 0.000 1.035 122 S CB 0.416 63.589 63.200 -0.045 0.000 0.962 122 S HN 0.627 nan 8.310 nan 0.000 0.512 123 L N 4.147 125.351 121.223 -0.032 0.000 2.466 123 L HA 0.378 4.719 4.340 0.003 0.000 0.257 123 L C -2.063 174.798 176.870 -0.014 0.000 1.189 123 L CA -2.238 52.593 54.840 -0.016 0.000 0.813 123 L CB 0.230 42.289 42.059 0.000 0.000 1.118 123 L HN 0.498 nan 8.230 nan 0.000 0.471 124 P HA 0.143 nan 4.420 nan 0.000 0.267 124 P C -0.738 176.562 177.300 -0.000 0.000 1.209 124 P CA 0.048 63.147 63.100 -0.002 0.000 0.763 124 P CB 0.501 32.208 31.700 0.012 0.000 0.816 128 c N 2.167 120.763 118.600 -0.006 0.000 2.463 128 c HA 0.871 5.443 4.570 0.003 0.000 0.380 128 c C 1.370 175.453 174.090 -0.011 0.000 1.264 128 c CA 0.085 56.411 56.329 -0.006 0.000 2.161 128 c CB 0.022 42.528 42.510 -0.006 0.000 2.515 128 c HN 1.092 nan 8.230 nan 0.000 0.565 129 A N 2.364 125.174 122.820 -0.016 0.000 2.425 129 A HA 0.582 4.904 4.320 0.003 0.000 0.249 129 A C 0.513 178.085 177.584 -0.021 0.000 1.084 129 A CA 0.154 52.178 52.037 -0.023 0.000 0.781 129 A CB 0.104 19.083 19.000 -0.035 0.000 1.019 129 A HN 1.250 nan 8.150 nan 0.000 0.490 133 G N 0.186 108.966 108.800 -0.034 0.000 2.258 133 G HA2 -0.100 3.862 3.960 0.003 0.000 0.233 133 G HA3 -0.100 3.862 3.960 0.003 0.000 0.233 133 G C 0.565 175.448 174.900 -0.029 0.000 1.006 133 G CA 0.621 45.705 45.100 -0.026 0.000 0.620 133 G HN 1.763 nan 8.290 nan 0.000 0.511 134 T N 1.718 116.251 114.554 -0.035 0.000 2.867 134 T HA 0.417 4.769 4.350 0.003 0.000 0.297 134 T C 0.358 175.030 174.700 -0.046 0.000 0.989 134 T CA 0.732 62.811 62.100 -0.035 0.000 1.159 134 T CB 1.444 70.289 68.868 -0.038 0.000 0.928 134 T HN 0.539 nan 8.240 nan 0.000 0.538 135 E N 1.867 122.050 120.200 -0.029 0.000 2.354 135 E HA 0.339 4.691 4.350 0.003 0.000 0.269 135 E C -0.844 175.735 176.600 -0.036 0.000 1.036 135 E CA -0.351 56.035 56.400 -0.025 0.000 0.876 135 E CB 0.346 30.049 29.700 0.006 0.000 1.009 135 E HN 0.672 nan 8.360 nan 0.000 0.416 136 c N 3.349 121.919 118.600 -0.050 0.000 3.080 136 c HA 0.553 5.125 4.570 0.003 0.000 0.307 136 c C -1.154 172.917 174.090 -0.033 0.000 1.311 136 c CA -1.003 55.291 56.329 -0.059 0.000 1.533 136 c CB 0.999 43.437 42.510 -0.120 0.000 1.970 136 c HN 0.797 nan 8.230 nan 0.000 0.467 137 L N 2.259 123.471 121.223 -0.018 0.000 2.296 137 L HA 0.742 5.084 4.340 0.003 0.000 0.286 137 L C -0.886 175.973 176.870 -0.018 0.000 1.023 137 L CA 0.011 54.859 54.840 0.012 0.000 0.812 137 L CB 0.494 42.587 42.059 0.057 0.000 1.223 137 L HN 0.582 nan 8.230 nan 0.000 0.421 138 I N 4.417 124.967 120.570 -0.033 0.000 2.433 138 I HA 0.562 4.734 4.170 0.003 0.000 0.292 138 I C -0.281 175.797 176.117 -0.064 0.000 1.001 138 I CA -0.335 60.942 61.300 -0.039 0.000 1.119 138 I CB 1.883 39.864 38.000 -0.032 0.000 1.289 138 I HN 0.745 nan 8.210 nan 0.000 0.438 139 S N 3.692 119.350 115.700 -0.070 0.000 2.599 139 S HA 1.021 5.493 4.470 0.003 0.000 0.287 139 S C -0.466 174.013 174.600 -0.202 0.000 1.105 139 S CA -0.726 57.363 58.200 -0.185 0.000 0.899 139 S CB 2.602 65.654 63.200 -0.248 0.000 1.100 139 S HN 1.083 nan 8.310 nan 0.000 0.482 140 G N -0.394 108.190 108.800 -0.360 0.000 2.316 140 G HA2 0.371 4.333 3.960 0.003 0.000 0.296 140 G HA3 0.371 4.333 3.960 0.003 0.000 0.296 140 G C -1.403 173.262 174.900 -0.392 0.000 1.399 140 G CA -0.815 44.094 45.100 -0.319 0.000 0.833 140 G HN 0.642 nan 8.290 nan 0.000 0.565 141 W N 1.296 122.562 121.300 -0.057 0.000 3.015 141 W HA 0.409 5.070 4.660 0.001 0.000 0.429 141 W C 1.030 177.587 176.519 0.064 0.000 0.976 141 W CA -0.171 57.109 57.345 -0.108 0.000 2.086 141 W CB 0.860 30.079 29.460 -0.402 0.000 1.125 141 W HN 0.813 nan 8.180 nan 0.000 0.721 142 G N 1.164 110.106 108.800 0.238 0.000 2.621 142 G HA2 -0.045 3.916 3.960 0.003 0.000 0.271 142 G HA3 -0.045 3.916 3.960 0.003 0.000 0.271 142 G C -0.091 174.787 174.900 -0.037 0.000 1.236 142 G CA -0.472 44.755 45.100 0.210 0.000 0.958 142 G HN 0.046 nan 8.290 nan 0.000 0.512 143 N N -0.995 117.525 118.700 -0.300 0.000 2.412 143 N HA 0.023 4.765 4.740 0.003 0.000 0.258 143 N C 1.618 176.949 175.510 -0.297 0.000 1.236 143 N CA 0.864 53.495 53.050 -0.698 0.000 0.882 143 N CB 0.890 38.965 38.487 -0.686 0.000 1.066 143 N HN 0.442 nan 8.380 nan 0.000 0.465 144 T N 0.108 114.507 114.554 -0.259 0.000 3.037 144 T HA 0.136 4.488 4.350 0.003 0.000 0.252 144 T C 0.397 175.042 174.700 -0.090 0.000 1.073 144 T CA 0.392 62.417 62.100 -0.125 0.000 1.091 144 T CB 0.026 68.844 68.868 -0.084 0.000 0.935 144 T HN 0.327 nan 8.240 nan 0.000 0.488 145 K N 2.245 122.578 120.400 -0.111 0.000 2.227 145 K HA 0.377 4.699 4.320 0.003 0.000 0.280 145 K C 1.027 177.596 176.600 -0.052 0.000 1.041 145 K CA -0.039 56.212 56.287 -0.061 0.000 0.905 145 K CB 1.486 33.959 32.500 -0.045 0.000 1.068 145 K HN 0.286 nan 8.250 nan 0.000 0.470 146 S N 0.499 116.184 115.700 -0.024 0.000 2.425 146 S HA -0.110 4.362 4.470 0.003 0.000 0.225 146 S C 1.935 176.531 174.600 -0.006 0.000 1.024 146 S CA 0.904 59.098 58.200 -0.011 0.000 0.951 146 S CB 0.176 63.379 63.200 0.006 0.000 0.796 146 S HN 0.505 nan 8.310 nan 0.000 0.498 147 S N 1.041 116.739 115.700 -0.003 0.000 2.427 147 S HA 0.428 4.900 4.470 0.003 0.000 0.224 147 S C 1.094 175.696 174.600 0.005 0.000 1.047 147 S CA 0.535 58.737 58.200 0.003 0.000 0.953 147 S CB -0.574 62.630 63.200 0.007 0.000 0.824 147 S HN 0.731 nan 8.310 nan 0.000 0.502 148 G N 0.117 108.918 108.800 0.002 0.000 2.857 148 G HA2 0.537 4.499 3.960 0.003 0.000 0.217 148 G HA3 0.537 4.499 3.960 0.003 0.000 0.217 148 G C -1.128 173.776 174.900 0.007 0.000 1.357 148 G CA -0.361 44.746 45.100 0.012 0.000 1.033 148 G HN 0.324 nan 8.290 nan 0.000 0.571 149 S N -0.938 114.783 115.700 0.034 0.000 2.530 149 S HA 0.587 5.058 4.470 0.003 0.000 0.322 149 S C -0.789 173.845 174.600 0.057 0.000 1.085 149 S CA -0.381 57.856 58.200 0.063 0.000 1.096 149 S CB 1.004 64.317 63.200 0.189 0.000 0.988 149 S HN 0.906 nan 8.310 nan 0.000 0.466 150 S N 4.867 120.508 115.700 -0.099 0.000 2.511 150 S HA 0.439 4.910 4.470 0.003 0.000 0.233 150 S C -1.873 172.620 174.600 -0.178 0.000 1.104 150 S CA -0.478 57.700 58.200 -0.038 0.000 1.129 150 S CB 0.061 63.244 63.200 -0.029 0.000 1.159 150 S HN 0.661 nan 8.310 nan 0.000 0.451 151 Y N 4.801 125.131 120.300 0.050 0.000 2.327 151 Y HA 0.460 5.011 4.550 0.002 0.000 0.336 151 Y C -1.330 174.604 175.900 0.056 0.000 1.035 151 Y CA -1.777 56.362 58.100 0.065 0.000 1.165 151 Y CB 0.479 38.987 38.460 0.079 0.000 1.181 151 Y HN 0.470 nan 8.280 nan 0.000 0.494 152 P HA 0.198 nan 4.420 nan 0.000 0.276 152 P C -0.218 177.168 177.300 0.142 0.000 1.252 152 P CA -0.321 62.844 63.100 0.108 0.000 0.802 152 P CB 1.860 33.594 31.700 0.056 0.000 1.035 153 S N -0.281 115.474 115.700 0.092 0.000 2.497 153 S HA 0.169 4.641 4.470 0.003 0.000 0.221 153 S C 0.857 175.509 174.600 0.087 0.000 1.037 153 S CA -0.017 58.221 58.200 0.065 0.000 0.920 153 S CB -0.059 63.160 63.200 0.031 0.000 0.800 153 S HN 0.345 nan 8.310 nan 0.000 0.505 154 L N 2.748 123.988 121.223 0.029 0.000 2.272 154 L HA 0.449 4.790 4.340 0.003 0.000 0.289 154 L C -0.494 176.259 176.870 -0.196 0.000 1.032 154 L CA -0.843 53.910 54.840 -0.144 0.000 0.810 154 L CB 1.062 43.030 42.059 -0.153 0.000 1.205 154 L HN 0.150 nan 8.230 nan 0.000 0.422 155 L N 4.266 125.254 121.223 -0.393 0.000 2.678 155 L HA -0.091 4.251 4.340 0.003 0.000 0.285 155 L C 0.077 176.650 176.870 -0.495 0.000 1.233 155 L CA 0.994 55.348 54.840 -0.810 0.000 0.920 155 L CB 0.059 41.568 42.059 -0.916 0.000 1.176 155 L HN 0.525 nan 8.230 nan 0.000 0.495 156 Q N 4.265 123.784 119.800 -0.468 0.000 2.235 156 Q HA 0.415 4.756 4.340 0.003 0.000 0.256 156 Q C -0.733 175.013 176.000 -0.422 0.000 0.951 156 Q CA -0.354 55.234 55.803 -0.358 0.000 0.890 156 Q CB 1.801 30.398 28.738 -0.235 0.000 1.279 156 Q HN 0.728 nan 8.270 nan 0.000 0.444 157 c N 1.747 119.993 118.600 -0.590 0.000 2.529 157 c HA 0.811 5.383 4.570 0.003 0.000 0.329 157 c C -0.685 173.094 174.090 -0.518 0.000 1.194 157 c CA -0.598 55.327 56.329 -0.674 0.000 1.779 157 c CB 1.413 43.288 42.510 -1.059 0.000 2.322 157 c HN 0.767 nan 8.230 nan 0.000 0.500 158 L N 2.615 123.736 121.223 -0.170 0.000 2.543 158 L HA 0.472 4.813 4.340 0.003 0.000 0.265 158 L C -1.103 175.852 176.870 0.141 0.000 0.945 158 L CA -0.162 54.726 54.840 0.081 0.000 0.869 158 L CB 1.051 43.155 42.059 0.075 0.000 1.294 158 L HN 0.652 nan 8.230 nan 0.000 0.405 159 K N 4.221 124.767 120.400 0.242 0.000 2.183 159 K HA 0.899 5.221 4.320 0.003 0.000 0.274 159 K C -0.818 175.897 176.600 0.191 0.000 1.009 159 K CA -0.338 56.055 56.287 0.176 0.000 0.888 159 K CB 1.710 34.318 32.500 0.179 0.000 1.078 159 K HN 0.710 nan 8.250 nan 0.000 0.459 160 A N 3.928 126.770 122.820 0.036 0.000 2.574 160 A HA 0.563 4.885 4.320 0.003 0.000 0.297 160 A C -2.829 174.625 177.584 -0.217 0.000 1.062 160 A CA -1.453 50.490 52.037 -0.157 0.000 0.686 160 A CB 1.520 20.336 19.000 -0.307 0.000 1.285 160 A HN 0.473 nan 8.150 nan 0.000 0.403 161 P HA 0.406 nan 4.420 nan 0.000 0.279 161 P C -0.563 176.609 177.300 -0.213 0.000 1.252 161 P CA -0.235 62.750 63.100 -0.191 0.000 0.811 161 P CB 1.301 32.918 31.700 -0.139 0.000 1.035 162 V N 3.284 123.114 119.914 -0.141 0.000 2.408 162 V HA 0.116 4.237 4.120 0.003 0.000 0.267 162 V C 1.012 177.055 176.094 -0.086 0.000 1.047 162 V CA -0.265 61.964 62.300 -0.118 0.000 0.937 162 V CB 0.052 31.824 31.823 -0.086 0.000 0.999 162 V HN 0.380 nan 8.190 nan 0.000 0.472 163 L N 3.995 125.170 121.223 -0.079 0.000 2.476 163 L HA 0.336 4.677 4.340 0.003 0.000 0.255 163 L C 0.984 177.839 176.870 -0.024 0.000 1.218 163 L CA -0.082 54.729 54.840 -0.049 0.000 0.819 163 L CB 0.832 42.867 42.059 -0.039 0.000 1.119 163 L HN 0.779 nan 8.230 nan 0.000 0.485 164 S N -1.455 114.236 115.700 -0.014 0.000 2.584 164 S HA 0.027 4.498 4.470 0.003 0.000 0.273 164 S C 0.503 175.107 174.600 0.007 0.000 1.311 164 S CA -0.654 57.543 58.200 -0.004 0.000 1.034 164 S CB 1.420 64.618 63.200 -0.003 0.000 0.939 164 S HN 0.711 nan 8.310 nan 0.000 0.513 165 D N 2.419 122.826 120.400 0.011 0.000 2.228 165 D HA -0.140 4.502 4.640 0.003 0.000 0.203 165 D C 1.657 177.972 176.300 0.025 0.000 0.988 165 D CA 1.868 55.881 54.000 0.023 0.000 0.864 165 D CB -0.190 40.622 40.800 0.021 0.000 0.928 165 D HN 0.540 nan 8.370 nan 0.000 0.469 166 S N -0.871 114.838 115.700 0.016 0.000 2.345 166 S HA -0.157 4.315 4.470 0.003 0.000 0.220 166 S C 2.150 176.757 174.600 0.012 0.000 1.031 166 S CA 1.294 59.502 58.200 0.013 0.000 0.996 166 S CB -0.526 62.678 63.200 0.007 0.000 0.882 166 S HN 0.506 nan 8.310 nan 0.000 0.445 167 S N 0.791 116.495 115.700 0.006 0.000 2.402 167 S HA -0.134 4.338 4.470 0.003 0.000 0.229 167 S C 2.085 176.686 174.600 0.002 0.000 1.021 167 S CA 0.992 59.191 58.200 -0.003 0.000 0.974 167 S CB -1.162 62.033 63.200 -0.007 0.000 0.800 167 S HN 0.592 nan 8.310 nan 0.000 0.484 168 c N 2.242 120.858 118.600 0.026 0.000 2.432 168 c HA 0.033 4.604 4.570 0.003 0.000 0.277 168 c C 2.731 176.883 174.090 0.103 0.000 1.249 168 c CA 1.139 57.509 56.329 0.068 0.000 1.725 168 c CB -1.172 41.382 42.510 0.072 0.000 2.028 168 c HN 0.638 nan 8.230 nan 0.000 0.477 169 K N 1.044 121.492 120.400 0.080 0.000 2.057 169 K HA -0.111 4.211 4.320 0.003 0.000 0.207 169 K C 2.174 178.811 176.600 0.061 0.000 1.049 169 K CA 1.875 58.217 56.287 0.092 0.000 0.931 169 K CB -0.298 32.241 32.500 0.065 0.000 0.714 169 K HN 0.714 nan 8.250 nan 0.000 0.440 170 S N 0.486 116.196 115.700 0.018 0.000 2.447 170 S HA -0.064 4.407 4.470 0.003 0.000 0.233 170 S C 1.989 176.550 174.600 -0.064 0.000 1.006 170 S CA 1.200 59.392 58.200 -0.014 0.000 0.957 170 S CB -0.047 63.141 63.200 -0.020 0.000 0.773 170 S HN 0.051 nan 8.310 nan 0.000 0.507 171 S N 0.146 115.782 115.700 -0.107 0.000 2.436 171 S HA 0.163 4.635 4.470 0.003 0.000 0.228 171 S C -0.338 173.958 174.600 -0.506 0.000 1.014 171 S CA 0.425 58.429 58.200 -0.326 0.000 0.950 171 S CB -0.202 62.755 63.200 -0.405 0.000 0.784 171 S HN 0.680 nan 8.310 nan 0.000 0.504 172 Y N 0.712 121.024 120.300 0.021 0.000 2.535 172 Y HA 0.383 4.935 4.550 0.003 0.000 0.351 172 Y C -2.992 172.949 175.900 0.069 0.000 1.050 172 Y CA -3.102 55.039 58.100 0.069 0.000 1.168 172 Y CB 0.155 38.696 38.460 0.135 0.000 1.116 172 Y HN 0.005 nan 8.280 nan 0.000 0.654 173 P HA 0.107 nan 4.420 nan 0.000 0.263 173 P C 0.964 178.323 177.300 0.098 0.000 1.195 173 P CA 1.416 64.570 63.100 0.089 0.000 0.762 173 P CB 0.695 32.418 31.700 0.038 0.000 0.799 174 G N 2.990 111.839 108.800 0.083 0.000 2.155 174 G HA2 -0.310 3.652 3.960 0.003 0.000 0.257 174 G HA3 -0.310 3.652 3.960 0.003 0.000 0.257 174 G C 0.662 175.605 174.900 0.073 0.000 0.983 174 G CA 0.207 45.344 45.100 0.062 0.000 0.676 174 G HN 0.587 nan 8.290 nan 0.000 0.528 175 Q N -1.192 118.689 119.800 0.136 0.000 2.245 175 Q HA 0.316 4.658 4.340 0.003 0.000 0.250 175 Q C 0.566 176.692 176.000 0.209 0.000 0.830 175 Q CA -0.203 55.692 55.803 0.152 0.000 0.950 175 Q CB 1.036 29.927 28.738 0.255 0.000 1.124 175 Q HN 0.484 nan 8.270 nan 0.000 0.502 176 I N 3.076 123.768 120.570 0.203 0.000 2.301 176 I HA 0.118 4.290 4.170 0.003 0.000 0.292 176 I C 1.038 177.225 176.117 0.118 0.000 1.046 176 I CA 0.169 61.581 61.300 0.185 0.000 1.282 176 I CB 0.332 38.431 38.000 0.163 0.000 1.409 176 I HN 0.108 nan 8.210 nan 0.000 0.484 177 T N 2.112 116.732 114.554 0.110 0.000 2.793 177 T HA 0.339 4.691 4.350 0.003 0.000 0.299 177 T C 1.289 176.026 174.700 0.062 0.000 1.038 177 T CA -0.084 62.057 62.100 0.067 0.000 0.948 177 T CB 0.974 69.873 68.868 0.052 0.000 1.231 177 T HN 0.649 nan 8.240 nan 0.000 0.538 178 G N -0.330 108.492 108.800 0.037 0.000 2.985 178 G HA2 0.048 4.009 3.960 0.003 0.000 0.209 178 G HA3 0.048 4.009 3.960 0.003 0.000 0.209 178 G C 0.812 175.728 174.900 0.026 0.000 1.165 178 G CA -0.352 44.762 45.100 0.024 0.000 0.776 178 G HN 0.680 nan 8.290 nan 0.000 0.541 179 N N 0.479 119.213 118.700 0.057 0.000 2.273 179 N HA 0.278 5.019 4.740 0.003 0.000 0.231 179 N C -0.132 175.472 175.510 0.156 0.000 1.134 179 N CA 0.186 53.296 53.050 0.101 0.000 0.856 179 N CB 0.607 39.181 38.487 0.145 0.000 1.068 179 N HN 0.296 nan 8.380 nan 0.000 0.510 180 M N 0.963 120.637 119.600 0.122 0.000 2.446 180 M HA 0.529 5.011 4.480 0.003 0.000 0.294 180 M C -0.812 175.543 176.300 0.091 0.000 1.158 180 M CA -0.787 54.590 55.300 0.128 0.000 0.899 180 M CB 3.009 35.699 32.600 0.149 0.000 1.687 180 M HN -0.100 nan 8.290 nan 0.000 0.455 181 I N -1.585 119.040 120.570 0.092 0.000 2.730 181 I HA 0.691 4.863 4.170 0.003 0.000 0.298 181 I C -1.161 175.010 176.117 0.091 0.000 1.089 181 I CA -0.741 60.601 61.300 0.070 0.000 1.041 181 I CB 2.047 40.077 38.000 0.050 0.000 1.235 181 I HN 0.600 nan 8.210 nan 0.000 0.423 182 c N 4.314 122.951 118.600 0.062 0.000 2.350 182 c HA 0.685 5.257 4.570 0.003 0.000 0.348 182 c C 0.300 174.414 174.090 0.039 0.000 1.260 182 c CA -0.291 56.087 56.329 0.082 0.000 1.966 182 c CB 0.932 43.481 42.510 0.064 0.000 2.380 182 c HN 0.574 nan 8.230 nan 0.000 0.535 183 V N 4.478 124.439 119.914 0.077 0.000 2.443 183 V HA 0.330 4.452 4.120 0.003 0.000 0.272 183 V C -0.928 175.102 176.094 -0.106 0.000 1.002 183 V CA -0.197 62.017 62.300 -0.144 0.000 0.840 183 V CB 0.163 31.703 31.823 -0.473 0.000 1.042 183 V HN 0.697 nan 8.190 nan 0.000 0.446 184 F N 3.848 123.820 119.950 0.038 0.000 2.404 184 F HA 0.475 5.003 4.527 0.003 0.000 0.354 184 F C 1.213 177.022 175.800 0.015 0.000 1.122 184 F CA -0.722 57.291 58.000 0.022 0.000 1.080 184 F CB 1.565 40.578 39.000 0.020 0.000 1.131 184 F HN 0.261 nan 8.300 nan 0.000 0.471 185 L N 1.507 122.819 121.223 0.148 0.000 2.261 185 L HA -0.161 4.181 4.340 0.003 0.000 0.216 185 L C 2.145 179.065 176.870 0.084 0.000 1.114 185 L CA 1.279 56.164 54.840 0.075 0.000 0.777 185 L CB -0.223 41.860 42.059 0.040 0.000 0.910 185 L HN 0.710 nan 8.230 nan 0.000 0.440 186 E N 0.404 120.679 120.200 0.125 0.000 2.502 186 E HA 0.066 4.418 4.350 0.003 0.000 0.194 186 E C 0.594 177.239 176.600 0.075 0.000 1.062 186 E CA 0.318 56.764 56.400 0.076 0.000 0.867 186 E CB 0.221 29.950 29.700 0.048 0.000 0.888 186 E HN 0.378 nan 8.360 nan 0.000 0.510 187 G N 2.500 111.377 108.800 0.128 0.000 3.379 187 G HA2 -0.301 3.661 3.960 0.003 0.000 0.653 187 G HA3 -0.301 3.661 3.960 0.003 0.000 0.653 187 G C -0.767 174.182 174.900 0.082 0.000 0.872 187 G CA 0.206 45.376 45.100 0.117 0.000 0.754 187 G HN 0.298 nan 8.290 nan 0.000 0.467 188 K N 0.749 121.209 120.400 0.100 0.000 6.252 188 K HA -0.047 4.275 4.320 0.003 0.000 0.630 188 K C -0.013 176.746 176.600 0.265 0.000 2.448 188 K CA 1.806 58.196 56.287 0.170 0.000 1.821 188 K CB 0.004 32.611 32.500 0.177 0.000 1.885 188 K HN 1.118 nan 8.250 nan 0.000 0.271 189 D N -0.397 120.110 120.400 0.178 0.000 2.808 189 D HA 0.242 4.884 4.640 0.003 0.000 0.294 189 D C -1.215 175.157 176.300 0.120 0.000 1.278 189 D CA 0.139 54.237 54.000 0.163 0.000 0.756 189 D CB 0.991 41.874 40.800 0.138 0.000 1.271 189 D HN 0.375 nan 8.370 nan 0.000 0.425 190 S N -0.440 115.339 115.700 0.131 0.000 2.693 190 S HA 0.809 5.281 4.470 0.003 0.000 0.276 190 S C -0.073 174.557 174.600 0.051 0.000 1.192 190 S CA -0.465 57.795 58.200 0.101 0.000 0.994 190 S CB 1.488 64.782 63.200 0.157 0.000 1.012 190 S HN 0.754 nan 8.310 nan 0.000 0.550 191 c N -0.368 118.260 118.600 0.047 0.000 3.316 191 c HA 0.536 5.108 4.570 0.003 0.000 0.360 191 c C -1.379 172.759 174.090 0.079 0.000 1.560 191 c CA -0.507 55.844 56.329 0.038 0.000 1.229 191 c CB 0.847 43.357 42.510 -0.000 0.000 1.823 191 c HN 0.998 nan 8.230 nan 0.000 0.440 192 Q N 0.769 120.628 119.800 0.098 0.000 2.269 192 Q HA 0.414 4.756 4.340 0.003 0.000 0.300 192 Q C 0.945 177.100 176.000 0.258 0.000 1.070 192 Q CA 2.041 57.948 55.803 0.175 0.000 0.957 192 Q CB 0.048 28.907 28.738 0.201 0.000 1.131 192 Q HN 1.503 nan 8.270 nan 0.000 0.377 193 G N 2.575 111.525 108.800 0.251 0.000 2.238 193 G HA2 -0.215 3.747 3.960 0.003 0.000 0.217 193 G HA3 -0.215 3.747 3.960 0.003 0.000 0.217 193 G C 0.501 175.573 174.900 0.287 0.000 0.996 193 G CA 0.105 45.386 45.100 0.300 0.000 0.632 193 G HN 0.612 nan 8.290 nan 0.000 0.503 194 D N 1.010 121.535 120.400 0.210 0.000 2.346 194 D HA 0.191 4.833 4.640 0.003 0.000 0.206 194 D C 1.411 177.796 176.300 0.142 0.000 1.001 194 D CA 0.688 54.792 54.000 0.174 0.000 0.871 194 D CB 0.138 41.015 40.800 0.127 0.000 0.943 194 D HN 0.350 nan 8.370 nan 0.000 0.518 195 S N -0.487 115.295 115.700 0.138 0.000 2.553 195 S HA 0.214 4.686 4.470 0.003 0.000 0.293 195 S C 1.606 176.227 174.600 0.036 0.000 1.296 195 S CA 0.977 59.254 58.200 0.128 0.000 1.046 195 S CB 0.753 64.077 63.200 0.208 0.000 0.810 195 S HN 0.493 nan 8.310 nan 0.000 0.505 196 G N 1.809 110.627 108.800 0.029 0.000 2.284 196 G HA2 -0.230 3.732 3.960 0.003 0.000 0.261 196 G HA3 -0.230 3.732 3.960 0.003 0.000 0.261 196 G C 0.505 175.441 174.900 0.061 0.000 0.997 196 G CA 0.228 45.327 45.100 -0.002 0.000 0.621 196 G HN 1.181 nan 8.290 nan 0.000 0.534 197 G N 0.677 109.536 108.800 0.097 0.000 2.699 197 G HA2 0.497 4.459 3.960 0.003 0.000 0.246 197 G HA3 0.497 4.459 3.960 0.003 0.000 0.246 197 G C -2.023 172.953 174.900 0.127 0.000 1.219 197 G CA -0.085 45.084 45.100 0.114 0.000 0.866 197 G HN 0.370 nan 8.290 nan 0.000 0.572 198 P HA 0.390 nan 4.420 nan 0.000 0.277 198 P C -0.689 176.648 177.300 0.062 0.000 1.240 198 P CA -0.492 62.677 63.100 0.114 0.000 0.798 198 P CB 1.626 33.470 31.700 0.239 0.000 0.979 199 V N 3.082 122.993 119.914 -0.004 0.000 2.501 199 V HA 0.189 4.311 4.120 0.003 0.000 0.277 199 V C -0.336 175.703 176.094 -0.092 0.000 1.004 199 V CA -0.499 61.743 62.300 -0.098 0.000 0.862 199 V CB 1.719 33.411 31.823 -0.217 0.000 1.035 199 V HN 0.223 nan 8.190 nan 0.000 0.448 200 V N 3.214 123.083 119.914 -0.076 0.000 2.483 200 V HA 0.586 4.708 4.120 0.003 0.000 0.295 200 V C -0.140 175.914 176.094 -0.068 0.000 1.035 200 V CA -0.370 61.871 62.300 -0.098 0.000 0.896 200 V CB 1.819 33.558 31.823 -0.140 0.000 0.986 200 V HN 0.924 nan 8.190 nan 0.000 0.447 201 c N 3.445 122.004 118.600 -0.069 0.000 2.481 201 c HA 0.509 5.080 4.570 0.003 0.000 0.324 201 c C 0.266 174.331 174.090 -0.040 0.000 1.170 201 c CA -1.231 55.069 56.329 -0.049 0.000 1.361 201 c CB 0.438 42.915 42.510 -0.055 0.000 1.977 201 c HN 0.996 nan 8.230 nan 0.000 0.459 202 N N 1.511 120.196 118.700 -0.025 0.000 2.725 202 N HA -0.128 4.614 4.740 0.003 0.000 0.251 202 N C 1.007 176.500 175.510 -0.028 0.000 1.031 202 N CA 1.917 54.955 53.050 -0.020 0.000 0.720 202 N CB -1.215 37.260 38.487 -0.020 0.000 0.930 202 N HN 1.791 nan 8.380 nan 0.000 0.543 203 G N -1.630 107.151 108.800 -0.033 0.000 2.200 203 G HA2 -0.373 3.589 3.960 0.003 0.000 0.267 203 G HA3 -0.373 3.589 3.960 0.003 0.000 0.267 203 G C 0.089 174.934 174.900 -0.091 0.000 0.993 203 G CA 1.250 46.319 45.100 -0.052 0.000 0.701 203 G HN 0.648 nan 8.290 nan 0.000 0.524 210 Q N 2.320 122.093 119.800 -0.045 0.000 2.378 210 Q HA 0.543 4.885 4.340 0.003 0.000 0.216 210 Q C 0.580 176.583 176.000 0.005 0.000 0.892 210 Q CA 0.847 56.638 55.803 -0.021 0.000 0.931 210 Q CB 1.744 30.454 28.738 -0.047 0.000 1.086 210 Q HN 0.780 nan 8.270 nan 0.000 0.528 211 G N 0.039 108.838 108.800 -0.002 0.000 2.692 211 G HA2 0.646 4.607 3.960 0.003 0.000 0.291 211 G HA3 0.646 4.607 3.960 0.003 0.000 0.291 211 G C -1.455 173.510 174.900 0.109 0.000 1.423 211 G CA -0.610 44.523 45.100 0.055 0.000 0.843 211 G HN 0.016 nan 8.290 nan 0.000 0.486 212 I N 0.876 121.567 120.570 0.201 0.000 2.466 212 I HA 0.251 4.423 4.170 0.003 0.000 0.289 212 I C 0.071 176.372 176.117 0.307 0.000 1.026 212 I CA -1.092 60.331 61.300 0.204 0.000 1.078 212 I CB 2.279 40.353 38.000 0.124 0.000 1.249 212 I HN 0.158 nan 8.210 nan 0.000 0.429 213 V N 5.255 125.358 119.914 0.316 0.000 2.506 213 V HA -0.075 4.047 4.120 0.003 0.000 0.296 213 V C 0.938 177.086 176.094 0.090 0.000 1.004 213 V CA 0.839 63.238 62.300 0.166 0.000 1.150 213 V CB 0.550 32.473 31.823 0.166 0.000 0.911 213 V HN 0.979 nan 8.190 nan 0.000 0.476 214 S N 5.215 120.880 115.700 -0.059 0.000 2.942 214 S HA 0.349 4.821 4.470 0.003 0.000 0.220 214 S C 0.125 174.834 174.600 0.182 0.000 0.945 214 S CA 0.198 58.515 58.200 0.196 0.000 0.851 214 S CB 0.484 63.843 63.200 0.265 0.000 0.820 214 S HN 0.892 nan 8.310 nan 0.000 0.624 215 W N -0.371 120.786 121.300 -0.238 0.000 2.803 215 W HA 0.623 5.285 4.660 0.003 0.000 0.424 215 W C -0.350 176.024 176.519 -0.243 0.000 1.092 215 W CA -0.343 56.866 57.345 -0.227 0.000 1.184 215 W CB 0.192 29.513 29.460 -0.232 0.000 1.470 215 W HN 0.626 nan 8.180 nan 0.000 0.598 216 G N -0.526 108.286 108.800 0.020 0.000 2.313 216 G HA2 0.389 4.351 3.960 0.003 0.000 0.296 216 G HA3 0.389 4.351 3.960 0.003 0.000 0.296 216 G C -2.822 172.241 174.900 0.272 0.000 1.356 216 G CA -0.808 44.212 45.100 -0.133 0.000 0.833 216 G HN 0.889 nan 8.290 nan 0.000 0.552 220 c N 0.971 119.574 118.600 0.004 0.000 3.359 220 c HA 0.795 5.367 4.570 0.003 0.000 0.194 220 c C -0.410 173.709 174.090 0.048 0.000 1.659 220 c CA -0.624 55.723 56.329 0.031 0.000 1.338 220 c CB -0.867 41.650 42.510 0.013 0.000 2.109 220 c HN 0.593 nan 8.230 nan 0.000 0.518 221 Q N 0.460 120.319 119.800 0.098 0.000 2.852 221 Q HA 0.144 4.486 4.340 0.003 0.000 0.250 221 Q C -1.149 174.904 176.000 0.088 0.000 0.988 221 Q CA -0.391 55.475 55.803 0.105 0.000 0.905 221 Q CB 1.227 30.068 28.738 0.172 0.000 1.896 221 Q HN 0.614 nan 8.270 nan 0.000 0.464 222 K N 1.145 121.584 120.400 0.065 0.000 2.436 222 K HA 0.046 4.367 4.320 0.003 0.000 0.275 222 K C 0.015 176.622 176.600 0.011 0.000 0.999 222 K CA 0.890 57.202 56.287 0.040 0.000 0.980 222 K CB 0.127 32.643 32.500 0.028 0.000 0.919 222 K HN 0.659 nan 8.250 nan 0.000 0.484 223 N N 1.412 120.107 118.700 -0.009 0.000 2.732 223 N HA -0.177 4.565 4.740 0.003 0.000 0.250 223 N C -1.150 174.264 175.510 -0.160 0.000 1.097 223 N CA 1.168 54.174 53.050 -0.073 0.000 0.812 223 N CB -0.346 38.087 38.487 -0.090 0.000 1.148 223 N HN 0.491 nan 8.380 nan 0.000 0.572 224 K N -0.145 120.209 120.400 -0.077 0.000 3.022 224 K HA 0.265 4.587 4.320 0.003 0.000 0.178 224 K C -2.521 174.133 176.600 0.090 0.000 1.089 224 K CA -1.334 54.903 56.287 -0.083 0.000 0.916 224 K CB 0.978 33.550 32.500 0.119 0.000 1.159 224 K HN 0.224 nan 8.250 nan 0.000 0.592 225 P HA 0.010 nan 4.420 nan 0.000 0.271 225 P C 0.405 177.789 177.300 0.140 0.000 1.233 225 P CA -0.112 63.054 63.100 0.110 0.000 0.789 225 P CB 0.840 32.578 31.700 0.062 0.000 0.951 226 G N 0.360 109.204 108.800 0.074 0.000 2.442 226 G HA2 0.377 4.338 3.960 0.003 0.000 0.249 226 G HA3 0.377 4.338 3.960 0.003 0.000 0.249 226 G C -0.305 174.406 174.900 -0.316 0.000 1.263 226 G CA -0.412 44.593 45.100 -0.159 0.000 0.846 226 G HN 0.338 nan 8.290 nan 0.000 0.555 227 V N 2.236 121.667 119.914 -0.804 0.000 2.481 227 V HA 0.479 4.601 4.120 0.003 0.000 0.286 227 V C -0.714 174.915 176.094 -0.774 0.000 1.042 227 V CA -0.435 61.374 62.300 -0.819 0.000 0.928 227 V CB 0.758 31.556 31.823 -1.708 0.000 0.986 227 V HN 0.618 nan 8.190 nan 0.000 0.462 228 Y N 0.384 120.567 120.300 -0.195 0.000 2.545 228 Y HA 0.454 5.006 4.550 0.003 0.000 0.348 228 Y C 0.623 176.538 175.900 0.026 0.000 1.002 228 Y CA -0.991 57.076 58.100 -0.054 0.000 1.039 228 Y CB 1.698 40.136 38.460 -0.036 0.000 1.271 228 Y HN 0.523 nan 8.280 nan 0.000 0.467 229 T N 2.238 116.924 114.554 0.220 0.000 2.888 229 T HA 0.051 4.403 4.350 0.003 0.000 0.301 229 T C 0.099 174.923 174.700 0.208 0.000 1.001 229 T CA -0.388 61.828 62.100 0.194 0.000 1.147 229 T CB 0.120 69.061 68.868 0.123 0.000 0.931 229 T HN 0.394 nan 8.240 nan 0.000 0.541 230 K N 4.109 124.651 120.400 0.236 0.000 2.127 230 K HA 0.193 4.515 4.320 0.003 0.000 0.261 230 K C 1.101 177.869 176.600 0.280 0.000 1.129 230 K CA -0.336 56.068 56.287 0.196 0.000 0.993 230 K CB -0.212 32.366 32.500 0.130 0.000 1.410 230 K HN 0.399 nan 8.250 nan 0.000 0.380 231 V N 2.967 123.026 119.914 0.242 0.000 2.380 231 V HA -0.377 3.744 4.120 0.003 0.000 0.251 231 V C 2.315 178.551 176.094 0.237 0.000 1.063 231 V CA 2.002 64.475 62.300 0.289 0.000 1.055 231 V CB -1.118 30.802 31.823 0.160 0.000 0.657 231 V HN 0.996 nan 8.190 nan 0.000 0.455 232 c N 0.178 118.848 118.600 0.117 0.000 2.413 232 c HA -0.056 4.515 4.570 0.003 0.000 0.292 232 c C 2.117 176.209 174.090 0.003 0.000 1.435 232 c CA 0.591 56.954 56.329 0.056 0.000 1.791 232 c CB -1.791 40.732 42.510 0.022 0.000 1.784 232 c HN 0.576 nan 8.230 nan 0.000 0.548 233 N N -0.231 118.424 118.700 -0.074 0.000 2.412 233 N HA 0.101 4.842 4.740 0.003 0.000 0.184 233 N C 0.561 175.783 175.510 -0.479 0.000 1.101 233 N CA 0.770 53.623 53.050 -0.329 0.000 0.881 233 N CB -0.274 37.883 38.487 -0.551 0.000 0.969 233 N HN 0.767 nan 8.380 nan 0.000 0.459 234 Y N -1.167 119.207 120.300 0.123 0.000 2.557 234 Y HA 0.270 4.821 4.550 0.003 0.000 0.247 234 Y C 1.750 177.795 175.900 0.241 0.000 1.164 234 Y CA -0.295 57.946 58.100 0.235 0.000 1.218 234 Y CB 0.186 38.822 38.460 0.294 0.000 1.210 234 Y HN -0.210 nan 8.280 nan 0.000 0.529 235 V N 0.562 120.606 119.914 0.217 0.000 2.287 235 V HA -0.347 3.775 4.120 0.003 0.000 0.248 235 V C 1.943 178.098 176.094 0.103 0.000 1.053 235 V CA 2.197 64.577 62.300 0.134 0.000 1.027 235 V CB -0.363 31.500 31.823 0.066 0.000 0.646 235 V HN 0.536 nan 8.190 nan 0.000 0.447 236 N N -1.027 117.737 118.700 0.107 0.000 2.084 236 N HA -0.241 4.501 4.740 0.003 0.000 0.190 236 N C 1.594 177.166 175.510 0.102 0.000 1.030 236 N CA 1.983 55.080 53.050 0.078 0.000 0.849 236 N CB -0.485 38.049 38.487 0.078 0.000 1.012 236 N HN 0.714 nan 8.380 nan 0.000 0.423 237 W N 2.402 123.729 121.300 0.045 0.000 2.342 237 W HA -0.020 4.641 4.660 0.003 0.000 0.297 237 W C 2.021 178.538 176.519 -0.003 0.000 1.213 237 W CA 0.992 58.366 57.345 0.049 0.000 1.251 237 W CB -0.426 29.135 29.460 0.168 0.000 1.136 237 W HN -0.040 nan 8.180 nan 0.000 0.526 238 I N 0.324 120.850 120.570 -0.073 0.000 2.202 238 I HA -0.346 3.825 4.170 0.003 0.000 0.242 238 I C 2.643 178.490 176.117 -0.450 0.000 1.091 238 I CA 1.257 62.337 61.300 -0.366 0.000 1.368 238 I CB -0.748 37.215 38.000 -0.062 0.000 1.058 238 I HN 0.020 nan 8.210 nan 0.000 0.410 239 Q N 0.628 120.272 119.800 -0.261 0.000 2.050 239 Q HA -0.230 4.112 4.340 0.003 0.000 0.202 239 Q C 2.159 177.984 176.000 -0.292 0.000 0.980 239 Q CA 1.625 57.277 55.803 -0.252 0.000 0.840 239 Q CB -0.493 28.163 28.738 -0.136 0.000 0.898 239 Q HN 0.612 nan 8.270 nan 0.000 0.424 240 Q N -0.352 119.293 119.800 -0.258 0.000 2.124 240 Q HA -0.101 4.241 4.340 0.003 0.000 0.202 240 Q C 2.022 177.822 176.000 -0.332 0.000 0.977 240 Q CA 1.594 57.258 55.803 -0.231 0.000 0.850 240 Q CB -0.094 28.556 28.738 -0.147 0.000 0.901 240 Q HN 0.347 nan 8.270 nan 0.000 0.429 241 T N 1.114 115.335 114.554 -0.556 0.000 2.777 241 T HA -0.054 4.298 4.350 0.003 0.000 0.266 241 T C 1.860 176.203 174.700 -0.594 0.000 1.040 241 T CA 0.766 62.497 62.100 -0.614 0.000 1.141 241 T CB -0.094 68.169 68.868 -1.008 0.000 0.868 241 T HN 0.199 nan 8.240 nan 0.000 0.444 242 I N 1.381 121.478 120.570 -0.789 0.000 2.226 242 I HA -0.162 4.009 4.170 0.003 0.000 0.245 242 I C 2.834 178.726 176.117 -0.375 0.000 1.100 242 I CA 1.032 61.770 61.300 -0.935 0.000 1.374 242 I CB -0.424 36.980 38.000 -0.992 0.000 1.057 242 I HN 0.184 nan 8.210 nan 0.000 0.413 243 A N 0.470 123.122 122.820 -0.281 0.000 2.125 243 A HA 0.057 4.379 4.320 0.003 0.000 0.219 243 A C 1.968 179.503 177.584 -0.081 0.000 1.156 243 A CA 1.554 53.507 52.037 -0.140 0.000 0.671 243 A CB -0.420 18.504 19.000 -0.126 0.000 0.794 243 A HN 0.427 nan 8.150 nan 0.000 0.459 244 A N -0.711 122.051 122.820 -0.098 0.000 2.630 244 A HA 0.471 4.792 4.320 0.003 0.000 0.290 244 A C 0.183 177.780 177.584 0.021 0.000 1.267 244 A CA -0.494 51.521 52.037 -0.038 0.000 0.950 244 A CB -0.004 18.964 19.000 -0.054 0.000 1.144 244 A HN 0.402 nan 8.150 nan 0.000 0.527 245 N N 0.000 118.753 118.700 0.088 0.000 1.763 245 N HA 0.000 4.742 4.740 0.003 0.000 0.220 245 N CA 0.000 53.174 53.050 0.207 0.000 0.885 245 N CB 0.000 38.695 38.487 0.347 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667