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 2b2t_1_B DATA FIRST_RESID 10 DATA SEQUENCE EEEFETIERF XDCRIGRKGA TGATTTIYAV EADGDPNAGF EKXKEPGEIQ DATA SEQUENCE YLIKWKGWSH IHNTWETEET LKQQNVRGXK KLDNYKKKDQ ETKRWLKNAS DATA SEQUENCE PEDVEYYNCQ QELTDDLHKQ YQIVGRIIAH SNQKSXXGYP DYYCKWQGLP DATA SEQUENCE YSECSWEDGA LISKKFQAXI DEYFSRK 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 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.599 176.600 -0.002 0.000 1.382 10 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 10 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 11 E N -1.763 118.435 120.200 -0.003 0.000 9.216 11 E HA 0.400 4.748 4.350 -0.003 0.000 0.459 11 E C 0.238 176.835 176.600 -0.005 0.000 1.406 11 E CA 1.397 57.794 56.400 -0.005 0.000 2.442 11 E CB -1.642 28.055 29.700 -0.005 0.000 1.033 11 E HN 2.454 nan 8.360 nan 0.000 0.376 12 E N -1.126 119.069 120.200 -0.009 0.000 2.234 12 E HA 0.905 5.253 4.350 -0.003 0.000 0.266 12 E C 0.006 176.596 176.600 -0.016 0.000 0.877 12 E CA 0.057 56.452 56.400 -0.008 0.000 0.758 12 E CB 1.021 30.717 29.700 -0.007 0.000 1.170 12 E HN 2.193 nan 8.360 nan 0.000 0.415 13 F N 0.242 120.187 119.950 -0.009 0.000 2.585 13 F HA 0.936 5.461 4.527 -0.003 0.000 0.350 13 F C 0.085 175.872 175.800 -0.022 0.000 1.074 13 F CA -0.953 57.039 58.000 -0.014 0.000 1.032 13 F CB 1.149 40.154 39.000 0.009 0.000 1.330 13 F HN 0.582 nan 8.300 nan 0.000 0.495 14 E N 0.333 120.511 120.200 -0.037 0.000 2.367 14 E HA 0.518 4.867 4.350 -0.003 0.000 0.273 14 E C -1.384 175.280 176.600 0.106 0.000 0.903 14 E CA -0.510 55.856 56.400 -0.057 0.000 0.764 14 E CB 1.899 31.337 29.700 -0.438 0.000 1.252 14 E HN 0.833 nan 8.360 nan 0.000 0.446 15 T N 1.532 116.229 114.554 0.238 0.000 2.886 15 T HA 0.451 4.800 4.350 -0.003 0.000 0.292 15 T C -0.384 174.473 174.700 0.262 0.000 1.012 15 T CA -0.735 61.503 62.100 0.230 0.000 0.982 15 T CB 0.459 69.396 68.868 0.114 0.000 1.018 15 T HN 0.223 nan 8.240 nan 0.000 0.451 16 I N 4.555 125.156 120.570 0.053 0.000 2.598 16 I HA 0.161 4.329 4.170 -0.003 0.000 0.284 16 I C 1.327 177.292 176.117 -0.254 0.000 1.140 16 I CA 0.502 61.623 61.300 -0.299 0.000 1.420 16 I CB 0.954 38.648 38.000 -0.511 0.000 1.387 16 I HN 0.936 nan 8.210 nan 0.000 0.553 17 E N 6.292 126.303 120.200 -0.315 0.000 2.110 17 E HA 0.101 4.449 4.350 -0.003 0.000 0.193 17 E C 0.634 177.060 176.600 -0.290 0.000 0.950 17 E CA 0.123 56.392 56.400 -0.219 0.000 0.840 17 E CB 0.785 30.389 29.700 -0.159 0.000 0.809 17 E HN 0.612 nan 8.360 nan 0.000 0.465 18 R N -0.767 119.469 120.500 -0.440 0.000 2.643 18 R HA 0.325 4.663 4.340 -0.003 0.000 0.269 18 R C -1.490 174.443 176.300 -0.612 0.000 1.037 18 R CA -0.646 55.215 56.100 -0.399 0.000 0.894 18 R CB 0.875 31.045 30.300 -0.216 0.000 1.238 18 R HN -0.059 nan 8.270 nan 0.000 0.459 22 C N 1.069 120.623 119.300 0.424 0.000 2.797 22 C HA 1.055 5.513 4.460 -0.003 0.000 0.306 22 C C -0.609 174.577 174.990 0.327 0.000 1.207 22 C CA -0.566 58.687 59.018 0.393 0.000 1.507 22 C CB 1.598 29.516 27.740 0.297 0.000 2.028 22 C HN 0.853 nan 8.230 nan 0.000 0.475 23 R N 1.680 122.258 120.500 0.130 0.000 2.762 23 R HA 0.791 5.130 4.340 -0.003 0.000 0.271 23 R C -1.900 174.260 176.300 -0.234 0.000 1.038 23 R CA -0.890 55.149 56.100 -0.101 0.000 0.906 23 R CB 1.050 31.138 30.300 -0.353 0.000 1.259 23 R HN 0.697 nan 8.270 nan 0.000 0.457 24 I N 0.741 121.153 120.570 -0.264 0.000 2.354 24 I HA 0.591 4.759 4.170 -0.003 0.000 0.292 24 I C 0.057 175.780 176.117 -0.656 0.000 0.989 24 I CA -0.452 60.657 61.300 -0.318 0.000 1.188 24 I CB 1.973 39.894 38.000 -0.131 0.000 1.342 24 I HN 0.841 nan 8.210 nan 0.000 0.457 25 G N 4.600 112.899 108.800 -0.834 0.000 2.694 25 G HA2 0.478 4.436 3.960 -0.003 0.000 0.290 25 G HA3 0.478 4.436 3.960 -0.003 0.000 0.290 25 G C -1.245 172.975 174.900 -1.134 0.000 1.386 25 G CA -0.947 43.433 45.100 -1.199 0.000 0.872 25 G HN 0.599 nan 8.290 nan 0.000 0.475 26 R N 0.637 120.610 120.500 -0.877 0.000 2.585 26 R HA 0.106 4.444 4.340 -0.003 0.000 0.275 26 R C 0.035 176.272 176.300 -0.106 0.000 1.018 26 R CA 0.070 56.090 56.100 -0.133 0.000 1.072 26 R CB 0.279 30.658 30.300 0.132 0.000 0.953 26 R HN 0.386 nan 8.270 nan 0.000 0.419 27 K N 2.426 122.825 120.400 -0.002 0.000 2.489 27 K HA -0.013 4.305 4.320 -0.003 0.000 0.278 27 K C 0.899 177.495 176.600 -0.006 0.000 1.000 27 K CA 1.221 57.504 56.287 -0.007 0.000 1.012 27 K CB 0.429 32.944 32.500 0.025 0.000 0.903 27 K HN 0.948 nan 8.250 nan 0.000 0.485 28 G N 1.587 110.382 108.800 -0.008 0.000 2.179 28 G HA2 -0.337 3.621 3.960 -0.003 0.000 0.260 28 G HA3 -0.337 3.621 3.960 -0.003 0.000 0.260 28 G C 0.348 175.244 174.900 -0.007 0.000 0.977 28 G CA 0.181 45.282 45.100 0.001 0.000 0.641 28 G HN 0.748 nan 8.290 nan 0.000 0.533 29 A N 0.961 123.758 122.820 -0.038 0.000 3.118 29 A HA 0.654 4.973 4.320 -0.003 0.000 0.256 29 A C 0.872 178.445 177.584 -0.019 0.000 1.667 29 A CA 1.421 53.426 52.037 -0.053 0.000 1.338 29 A CB -0.658 18.265 19.000 -0.128 0.000 1.127 29 A HN 1.847 nan 8.150 nan 0.000 0.634 30 T N -3.154 111.420 114.554 0.034 0.000 2.889 30 T HA 0.652 5.000 4.350 -0.003 0.000 0.315 30 T C -0.070 174.678 174.700 0.081 0.000 1.291 30 T CA -0.094 62.066 62.100 0.100 0.000 1.028 30 T CB 1.110 70.048 68.868 0.116 0.000 1.235 30 T HN 2.040 nan 8.240 nan 0.000 0.491 31 G N 0.451 109.313 108.800 0.104 0.000 3.316 31 G HA2 0.327 4.285 3.960 -0.003 0.000 0.445 31 G HA3 0.327 4.285 3.960 -0.003 0.000 0.445 31 G C 0.843 175.744 174.900 0.002 0.000 1.002 31 G CA 0.490 45.623 45.100 0.055 0.000 0.818 31 G HN 2.498 nan 8.290 nan 0.000 0.404 32 A N 1.018 123.820 122.820 -0.030 0.000 3.408 32 A HA -0.113 4.205 4.320 -0.003 0.000 0.269 32 A C 1.998 179.542 177.584 -0.067 0.000 1.124 32 A CA 3.124 55.117 52.037 -0.072 0.000 0.999 32 A CB -2.047 16.916 19.000 -0.062 0.000 1.067 32 A HN 2.701 nan 8.150 nan 0.000 0.815 33 T N -4.715 109.816 114.554 -0.038 0.000 3.111 33 T HA 0.367 4.715 4.350 -0.003 0.000 0.284 33 T C 0.892 175.578 174.700 -0.024 0.000 0.983 33 T CA 1.120 63.201 62.100 -0.032 0.000 0.900 33 T CB -0.119 68.743 68.868 -0.009 0.000 1.132 33 T HN 1.111 nan 8.240 nan 0.000 0.531 34 T N -0.143 114.403 114.554 -0.013 0.000 3.044 34 T HA 0.189 4.537 4.350 -0.003 0.000 0.260 34 T C 0.974 175.677 174.700 0.004 0.000 1.019 34 T CA 0.092 62.228 62.100 0.061 0.000 0.921 34 T CB -0.200 68.788 68.868 0.200 0.000 1.053 34 T HN 0.518 nan 8.240 nan 0.000 0.533 35 T N 1.509 115.960 114.554 -0.170 0.000 2.919 35 T HA 0.352 4.700 4.350 -0.003 0.000 0.302 35 T C 1.624 176.153 174.700 -0.285 0.000 1.031 35 T CA -0.454 61.445 62.100 -0.335 0.000 1.127 35 T CB 0.624 68.963 68.868 -0.881 0.000 0.952 35 T HN 0.285 nan 8.240 nan 0.000 0.540 36 I N 0.801 121.294 120.570 -0.129 0.000 2.423 36 I HA -0.122 4.047 4.170 -0.003 0.000 0.254 36 I C 2.031 178.164 176.117 0.027 0.000 1.151 36 I CA 0.950 62.246 61.300 -0.007 0.000 1.421 36 I CB -1.192 36.850 38.000 0.072 0.000 1.079 36 I HN 0.835 nan 8.210 nan 0.000 0.431 37 Y N 0.645 120.975 120.300 0.051 0.000 2.373 37 Y HA 0.380 4.928 4.550 -0.003 0.000 0.293 37 Y C 2.404 178.328 175.900 0.041 0.000 1.129 37 Y CA 0.470 58.596 58.100 0.044 0.000 1.226 37 Y CB -1.264 37.232 38.460 0.060 0.000 1.000 37 Y HN 0.130 nan 8.280 nan 0.000 0.549 38 A N 0.850 123.575 122.820 -0.158 0.000 1.898 38 A HA -0.008 4.310 4.320 -0.003 0.000 0.214 38 A C 2.261 179.833 177.584 -0.020 0.000 1.183 38 A CA 1.385 53.382 52.037 -0.067 0.000 0.622 38 A CB -1.121 17.773 19.000 -0.177 0.000 0.824 38 A HN 0.297 nan 8.150 nan 0.000 0.444 39 V N 0.535 120.427 119.914 -0.037 0.000 2.343 39 V HA -0.289 3.829 4.120 -0.003 0.000 0.247 39 V C 2.393 178.498 176.094 0.019 0.000 1.051 39 V CA 2.389 64.688 62.300 -0.001 0.000 1.036 39 V CB -0.872 30.956 31.823 0.009 0.000 0.654 39 V HN 0.645 nan 8.190 nan 0.000 0.451 40 E N 0.122 120.342 120.200 0.033 0.000 2.110 40 E HA -0.162 4.186 4.350 -0.003 0.000 0.193 40 E C 2.258 178.881 176.600 0.038 0.000 0.988 40 E CA 1.292 57.715 56.400 0.038 0.000 0.804 40 E CB -0.286 29.443 29.700 0.048 0.000 0.745 40 E HN 0.627 nan 8.360 nan 0.000 0.458 41 A N 1.251 124.102 122.820 0.053 0.000 1.874 41 A HA -0.117 4.202 4.320 -0.003 0.000 0.214 41 A C 1.494 179.100 177.584 0.037 0.000 1.189 41 A CA 1.334 53.403 52.037 0.052 0.000 0.615 41 A CB 0.153 19.201 19.000 0.081 0.000 0.830 41 A HN 0.063 nan 8.150 nan 0.000 0.443 42 D N -1.974 118.445 120.400 0.030 0.000 2.479 42 D HA 0.381 5.019 4.640 -0.003 0.000 0.216 42 D C 0.859 177.168 176.300 0.015 0.000 1.110 42 D CA 1.117 55.131 54.000 0.022 0.000 0.841 42 D CB 0.964 41.777 40.800 0.021 0.000 1.040 42 D HN 0.621 nan 8.370 nan 0.000 0.505 43 G N 1.284 110.092 108.800 0.013 0.000 2.479 43 G HA2 -0.107 3.851 3.960 -0.003 0.000 0.686 43 G HA3 -0.107 3.851 3.960 -0.003 0.000 0.686 43 G C -1.638 173.265 174.900 0.005 0.000 1.295 43 G CA -0.864 44.242 45.100 0.010 0.000 0.922 43 G HN 0.007 nan 8.290 nan 0.000 0.582 44 D N 0.666 121.068 120.400 0.002 0.000 2.412 44 D HA 0.601 5.239 4.640 -0.003 0.000 0.224 44 D C -0.889 175.404 176.300 -0.013 0.000 1.093 44 D CA -2.228 51.769 54.000 -0.006 0.000 0.850 44 D CB 1.596 42.391 40.800 -0.008 0.000 1.046 44 D HN 0.030 nan 8.370 nan 0.000 0.507 45 P HA -0.100 nan 4.420 nan 0.000 0.224 45 P C 0.427 177.710 177.300 -0.027 0.000 1.142 45 P CA 0.835 63.925 63.100 -0.016 0.000 0.778 45 P CB 0.255 31.946 31.700 -0.016 0.000 0.764 46 N N -1.601 117.064 118.700 -0.057 0.000 2.203 46 N HA 0.164 4.902 4.740 -0.003 0.000 0.207 46 N C 1.363 176.867 175.510 -0.010 0.000 1.130 46 N CA 0.273 53.278 53.050 -0.076 0.000 0.861 46 N CB -0.298 38.050 38.487 -0.232 0.000 1.005 46 N HN -0.167 nan 8.380 nan 0.000 0.507 47 A N 0.262 123.080 122.820 -0.005 0.000 1.869 47 A HA -0.132 4.186 4.320 -0.003 0.000 0.218 47 A C 2.243 179.845 177.584 0.029 0.000 1.203 47 A CA 2.096 54.138 52.037 0.008 0.000 0.638 47 A CB -1.620 17.383 19.000 0.005 0.000 0.831 47 A HN 0.397 nan 8.150 nan 0.000 0.450 48 G N -1.246 107.575 108.800 0.036 0.000 2.442 48 G HA2 -0.127 3.831 3.960 -0.003 0.000 0.219 48 G HA3 -0.127 3.831 3.960 -0.003 0.000 0.219 48 G C 0.702 175.628 174.900 0.042 0.000 1.141 48 G CA 0.652 45.767 45.100 0.026 0.000 0.763 48 G HN 0.518 nan 8.290 nan 0.000 0.554 49 F N 1.716 121.628 119.950 -0.064 0.000 2.623 49 F HA 0.265 4.791 4.527 -0.003 0.000 0.386 49 F C 0.565 176.329 175.800 -0.061 0.000 1.068 49 F CA 0.153 58.112 58.000 -0.068 0.000 1.265 49 F CB 0.520 39.463 39.000 -0.095 0.000 1.026 49 F HN 0.134 nan 8.300 nan 0.000 0.568 50 E N 3.790 123.349 120.200 -1.070 0.000 2.359 50 E HA 0.520 4.869 4.350 -0.003 0.000 0.266 50 E C -0.191 175.780 176.600 -1.049 0.000 0.920 50 E CA -0.484 55.449 56.400 -0.779 0.000 0.788 50 E CB 1.642 31.112 29.700 -0.384 0.000 1.279 50 E HN 0.852 nan 8.360 nan 0.000 0.438 54 E N -0.236 119.869 120.200 -0.159 0.000 2.437 54 E HA 0.588 4.936 4.350 -0.003 0.000 0.280 54 E C -2.961 173.638 176.600 -0.001 0.000 1.044 54 E CA -2.062 54.296 56.400 -0.070 0.000 0.826 54 E CB 1.405 31.079 29.700 -0.044 0.000 1.358 54 E HN -0.012 nan 8.360 nan 0.000 0.459 55 P HA 0.172 nan 4.420 nan 0.000 0.271 55 P C -0.430 177.014 177.300 0.240 0.000 1.228 55 P CA 0.085 63.251 63.100 0.110 0.000 0.797 55 P CB 0.310 32.058 31.700 0.079 0.000 0.914 56 G N -0.474 108.423 108.800 0.162 0.000 2.481 56 G HA2 0.595 4.553 3.960 -0.003 0.000 0.315 56 G HA3 0.595 4.553 3.960 -0.003 0.000 0.315 56 G C -1.628 173.279 174.900 0.012 0.000 1.231 56 G CA -0.305 44.883 45.100 0.146 0.000 0.968 56 G HN 0.500 nan 8.290 nan 0.000 0.482 57 E N 1.212 121.355 120.200 -0.095 0.000 2.307 57 E HA 0.243 4.592 4.350 -0.003 0.000 0.280 57 E C -0.634 175.867 176.600 -0.165 0.000 0.900 57 E CA -0.770 55.570 56.400 -0.100 0.000 0.790 57 E CB 1.593 31.235 29.700 -0.096 0.000 1.261 57 E HN 0.252 nan 8.360 nan 0.000 0.405 58 I N 3.687 124.175 120.570 -0.137 0.000 2.598 58 I HA 0.058 4.226 4.170 -0.003 0.000 0.284 58 I C 0.143 176.058 176.117 -0.336 0.000 1.140 58 I CA 0.626 61.783 61.300 -0.238 0.000 1.420 58 I CB 0.555 38.428 38.000 -0.211 0.000 1.387 58 I HN 0.638 nan 8.210 nan 0.000 0.553 59 Q N 5.538 125.122 119.800 -0.361 0.000 2.375 59 Q HA 0.498 4.837 4.340 -0.003 0.000 0.271 59 Q C -1.632 174.330 176.000 -0.064 0.000 1.074 59 Q CA -0.620 55.087 55.803 -0.160 0.000 0.808 59 Q CB 2.691 31.437 28.738 0.014 0.000 1.327 59 Q HN 0.384 nan 8.270 nan 0.000 0.441 60 Y N 0.938 121.435 120.300 0.328 0.000 2.335 60 Y HA 0.393 4.941 4.550 -0.003 0.000 0.338 60 Y C -0.466 175.343 175.900 -0.151 0.000 0.977 60 Y CA -1.086 57.105 58.100 0.151 0.000 1.114 60 Y CB 1.004 39.536 38.460 0.121 0.000 1.182 60 Y HN 0.462 nan 8.280 nan 0.000 0.463 61 L N 5.221 126.110 121.223 -0.557 0.000 2.367 61 L HA 0.418 4.757 4.340 -0.003 0.000 0.275 61 L C -0.985 175.516 176.870 -0.614 0.000 1.129 61 L CA -0.094 54.109 54.840 -1.062 0.000 0.839 61 L CB 0.036 41.235 42.059 -1.433 0.000 1.133 61 L HN 0.415 nan 8.230 nan 0.000 0.453 62 I N 4.582 124.749 120.570 -0.671 0.000 2.465 62 I HA 0.362 4.530 4.170 -0.003 0.000 0.291 62 I C -0.286 175.272 176.117 -0.931 0.000 1.014 62 I CA -0.957 59.799 61.300 -0.907 0.000 1.093 62 I CB 1.407 38.609 38.000 -1.329 0.000 1.267 62 I HN 0.545 nan 8.210 nan 0.000 0.431 63 K N 6.063 125.961 120.400 -0.837 0.000 2.234 63 K HA 0.360 4.679 4.320 -0.003 0.000 0.277 63 K C -1.491 174.732 176.600 -0.628 0.000 1.038 63 K CA -0.104 55.786 56.287 -0.663 0.000 0.888 63 K CB 0.504 32.650 32.500 -0.591 0.000 1.091 63 K HN 0.361 nan 8.250 nan 0.000 0.467 64 W N 3.572 124.741 121.300 -0.218 0.000 2.381 64 W HA 0.372 5.030 4.660 -0.003 0.000 0.329 64 W C 0.325 176.860 176.519 0.026 0.000 1.157 64 W CA -0.806 56.481 57.345 -0.097 0.000 1.240 64 W CB 0.793 30.201 29.460 -0.087 0.000 1.199 64 W HN 0.404 nan 8.180 nan 0.000 0.579 65 K N 1.295 121.883 120.400 0.314 0.000 2.368 65 K HA 0.357 4.675 4.320 -0.003 0.000 0.282 65 K C 1.021 177.764 176.600 0.239 0.000 1.035 65 K CA 1.038 57.436 56.287 0.185 0.000 0.973 65 K CB 0.269 32.838 32.500 0.116 0.000 0.957 65 K HN 0.785 nan 8.250 nan 0.000 0.474 66 G N 3.196 112.043 108.800 0.078 0.000 2.176 66 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.253 66 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.253 66 G C -0.934 173.767 174.900 -0.332 0.000 0.979 66 G CA 0.200 45.223 45.100 -0.127 0.000 0.641 66 G HN 0.610 nan 8.290 nan 0.000 0.530 67 W N 1.078 122.406 121.300 0.047 0.000 2.819 67 W HA 0.679 5.338 4.660 -0.002 0.000 0.337 67 W C 0.693 177.273 176.519 0.101 0.000 1.077 67 W CA -0.342 57.059 57.345 0.092 0.000 1.226 67 W CB 1.304 30.816 29.460 0.086 0.000 1.419 67 W HN 0.515 nan 8.180 nan 0.000 0.502 68 S N -0.068 115.870 115.700 0.398 0.000 2.600 68 S HA 0.033 4.501 4.470 -0.003 0.000 0.265 68 S C 0.755 175.311 174.600 -0.073 0.000 1.325 68 S CA 0.133 58.333 58.200 -0.001 0.000 1.002 68 S CB 0.675 63.718 63.200 -0.261 0.000 0.921 68 S HN 0.629 nan 8.310 nan 0.000 0.554 69 H N 1.004 119.864 119.070 -0.351 0.000 2.460 69 H HA -0.081 4.473 4.556 -0.003 0.000 0.297 69 H C 1.679 176.882 175.328 -0.208 0.000 1.103 69 H CA 2.116 58.022 56.048 -0.237 0.000 1.292 69 H CB -0.678 28.961 29.762 -0.206 0.000 1.376 69 H HN 0.712 nan 8.280 nan 0.000 0.531 70 I N -1.816 118.601 120.570 -0.255 0.000 2.567 70 I HA -0.193 3.975 4.170 -0.003 0.000 0.257 70 I C 1.120 177.226 176.117 -0.019 0.000 1.184 70 I CA 1.541 62.762 61.300 -0.131 0.000 1.451 70 I CB -0.258 37.651 38.000 -0.151 0.000 1.089 70 I HN 0.270 nan 8.210 nan 0.000 0.441 71 H N 1.371 120.571 119.070 0.217 0.000 2.533 71 H HA 0.259 4.813 4.556 -0.003 0.000 0.271 71 H C 0.067 175.454 175.328 0.098 0.000 1.000 71 H CA -0.228 55.950 56.048 0.217 0.000 1.149 71 H CB -0.539 29.369 29.762 0.244 0.000 1.375 71 H HN 0.403 nan 8.280 nan 0.000 0.582 72 N N 2.302 121.049 118.700 0.079 0.000 2.454 72 N HA -0.004 4.735 4.740 -0.003 0.000 0.254 72 N C 0.666 176.149 175.510 -0.046 0.000 1.228 72 N CA 0.508 53.524 53.050 -0.057 0.000 0.900 72 N CB 0.858 39.227 38.487 -0.196 0.000 1.089 72 N HN 0.323 nan 8.380 nan 0.000 0.449 73 T N -2.479 112.048 114.554 -0.045 0.000 2.903 73 T HA 0.519 4.867 4.350 -0.003 0.000 0.299 73 T C -0.801 173.845 174.700 -0.090 0.000 1.093 73 T CA -0.895 61.212 62.100 0.011 0.000 1.002 73 T CB 0.763 69.732 68.868 0.169 0.000 1.127 73 T HN 0.340 nan 8.240 nan 0.000 0.488 74 W N 1.218 122.521 121.300 0.006 0.000 2.251 74 W HA 0.614 5.273 4.660 -0.002 0.000 0.329 74 W C 0.685 177.228 176.519 0.040 0.000 1.234 74 W CA 0.021 57.366 57.345 -0.001 0.000 1.228 74 W CB 0.756 30.196 29.460 -0.034 0.000 1.135 74 W HN 0.630 nan 8.180 nan 0.000 0.576 75 E N 0.512 120.889 120.200 0.295 0.000 2.449 75 E HA 0.351 4.699 4.350 -0.003 0.000 0.278 75 E C -1.180 175.595 176.600 0.292 0.000 0.992 75 E CA -0.867 55.683 56.400 0.251 0.000 0.807 75 E CB 2.145 31.981 29.700 0.226 0.000 1.350 75 E HN 0.223 nan 8.360 nan 0.000 0.462 76 T N -0.755 113.947 114.554 0.245 0.000 2.930 76 T HA 0.182 4.530 4.350 -0.003 0.000 0.290 76 T C 0.805 175.668 174.700 0.271 0.000 1.052 76 T CA -0.384 61.871 62.100 0.258 0.000 1.017 76 T CB 1.493 70.442 68.868 0.136 0.000 1.137 76 T HN 0.587 nan 8.240 nan 0.000 0.511 77 E N 0.515 120.895 120.200 0.299 0.000 2.219 77 E HA -0.188 4.161 4.350 -0.003 0.000 0.198 77 E C 1.201 177.877 176.600 0.128 0.000 0.998 77 E CA 1.511 58.024 56.400 0.189 0.000 0.818 77 E CB 0.188 29.989 29.700 0.169 0.000 0.741 77 E HN 0.521 nan 8.360 nan 0.000 0.477 78 E N -0.617 119.654 120.200 0.119 0.000 2.051 78 E HA -0.105 4.243 4.350 -0.003 0.000 0.189 78 E C 2.200 178.851 176.600 0.085 0.000 0.979 78 E CA 1.834 58.285 56.400 0.086 0.000 0.803 78 E CB -0.562 29.180 29.700 0.070 0.000 0.761 78 E HN 0.438 nan 8.360 nan 0.000 0.451 79 T N -0.175 114.439 114.554 0.099 0.000 2.759 79 T HA -0.163 4.185 4.350 -0.003 0.000 0.269 79 T C 1.768 176.532 174.700 0.106 0.000 1.042 79 T CA 0.914 63.070 62.100 0.095 0.000 1.140 79 T CB -0.324 68.609 68.868 0.109 0.000 0.864 79 T HN -0.039 nan 8.240 nan 0.000 0.455 80 L N 1.408 122.711 121.223 0.134 0.000 2.012 80 L HA 0.015 4.353 4.340 -0.003 0.000 0.210 80 L C 2.664 179.592 176.870 0.097 0.000 1.073 80 L CA 1.604 56.528 54.840 0.140 0.000 0.748 80 L CB -0.998 41.143 42.059 0.137 0.000 0.891 80 L HN 0.339 nan 8.230 nan 0.000 0.431 81 K N -0.521 119.926 120.400 0.078 0.000 2.155 81 K HA -0.184 4.134 4.320 -0.003 0.000 0.203 81 K C 1.984 178.611 176.600 0.044 0.000 1.052 81 K CA 1.152 57.473 56.287 0.056 0.000 0.948 81 K CB -0.072 32.459 32.500 0.050 0.000 0.728 81 K HN 0.552 nan 8.250 nan 0.000 0.448 82 Q N 0.712 120.539 119.800 0.044 0.000 2.170 82 Q HA -0.190 4.148 4.340 -0.003 0.000 0.203 82 Q C 1.388 177.399 176.000 0.019 0.000 0.976 82 Q CA 1.440 57.261 55.803 0.030 0.000 0.858 82 Q CB -0.051 28.705 28.738 0.029 0.000 0.907 82 Q HN 0.266 nan 8.270 nan 0.000 0.433 83 Q N -0.078 119.734 119.800 0.022 0.000 2.360 83 Q HA 0.130 4.468 4.340 -0.003 0.000 0.202 83 Q C -0.300 175.701 176.000 0.002 0.000 0.915 83 Q CA 0.078 55.880 55.803 -0.002 0.000 0.943 83 Q CB 0.599 29.323 28.738 -0.022 0.000 1.064 83 Q HN 0.419 nan 8.270 nan 0.000 0.511 84 N N -0.881 117.832 118.700 0.022 0.000 2.800 84 N HA -0.156 4.582 4.740 -0.003 0.000 0.250 84 N C -0.598 174.933 175.510 0.036 0.000 1.078 84 N CA 0.506 53.571 53.050 0.024 0.000 0.804 84 N CB -1.706 36.788 38.487 0.011 0.000 1.135 84 N HN 0.067 nan 8.380 nan 0.000 0.565 85 V N 1.552 121.500 119.914 0.057 0.000 2.843 85 V HA -0.129 3.989 4.120 -0.003 0.000 0.305 85 V C 1.387 177.532 176.094 0.085 0.000 1.120 85 V CA 0.826 63.185 62.300 0.099 0.000 1.254 85 V CB 0.369 32.314 31.823 0.203 0.000 0.901 85 V HN 0.143 nan 8.190 nan 0.000 0.503 86 R N 2.641 123.193 120.500 0.086 0.000 2.758 86 R HA 0.744 5.082 4.340 -0.003 0.000 0.265 86 R C 0.424 176.752 176.300 0.047 0.000 1.016 86 R CA 0.018 56.153 56.100 0.058 0.000 1.040 86 R CB 1.307 31.636 30.300 0.048 0.000 1.152 86 R HN 1.138 nan 8.270 nan 0.000 0.503 90 K N 1.382 121.844 120.400 0.103 0.000 2.365 90 K HA 0.134 4.453 4.320 -0.003 0.000 0.199 90 K C 1.550 178.301 176.600 0.252 0.000 1.045 90 K CA 0.694 57.093 56.287 0.186 0.000 0.962 90 K CB 0.106 32.721 32.500 0.190 0.000 0.759 90 K HN 0.137 nan 8.250 nan 0.000 0.469 91 L N 1.021 122.325 121.223 0.134 0.000 2.131 91 L HA -0.159 4.179 4.340 -0.003 0.000 0.206 91 L C 1.069 177.808 176.870 -0.219 0.000 1.087 91 L CA 1.425 56.126 54.840 -0.232 0.000 0.767 91 L CB -0.070 41.904 42.059 -0.142 0.000 0.917 91 L HN 0.114 nan 8.230 nan 0.000 0.441 92 D N 0.076 120.429 120.400 -0.077 0.000 2.097 92 D HA -0.185 4.453 4.640 -0.003 0.000 0.195 92 D C 1.788 178.061 176.300 -0.045 0.000 0.989 92 D CA 1.267 55.235 54.000 -0.053 0.000 0.827 92 D CB -0.233 40.556 40.800 -0.017 0.000 0.966 92 D HN 0.332 nan 8.370 nan 0.000 0.456 93 N N -0.314 118.377 118.700 -0.016 0.000 2.142 93 N HA -0.174 4.564 4.740 -0.003 0.000 0.186 93 N C 1.646 177.145 175.510 -0.018 0.000 1.023 93 N CA 0.652 53.701 53.050 -0.001 0.000 0.852 93 N CB -0.768 37.741 38.487 0.037 0.000 0.998 93 N HN 0.286 nan 8.380 nan 0.000 0.424 94 Y N 1.950 122.142 120.300 -0.180 0.000 2.097 94 Y HA -0.213 4.335 4.550 -0.003 0.000 0.282 94 Y C 2.026 177.820 175.900 -0.175 0.000 1.152 94 Y CA 1.789 59.748 58.100 -0.235 0.000 1.136 94 Y CB -0.155 37.937 38.460 -0.614 0.000 0.975 94 Y HN -0.044 nan 8.280 nan 0.000 0.498 95 K N 0.313 120.636 120.400 -0.129 0.000 2.001 95 K HA -0.268 4.050 4.320 -0.003 0.000 0.214 95 K C 2.240 178.775 176.600 -0.108 0.000 1.050 95 K CA 1.983 58.217 56.287 -0.087 0.000 0.934 95 K CB -0.366 32.115 32.500 -0.032 0.000 0.718 95 K HN 0.204 nan 8.250 nan 0.000 0.443 96 K N 1.502 121.854 120.400 -0.080 0.000 2.032 96 K HA -0.318 4.000 4.320 -0.003 0.000 0.218 96 K C 2.185 178.736 176.600 -0.081 0.000 1.054 96 K CA 2.112 58.364 56.287 -0.059 0.000 0.941 96 K CB -0.122 32.353 32.500 -0.042 0.000 0.720 96 K HN -0.129 nan 8.250 nan 0.000 0.449 97 K N 1.147 121.476 120.400 -0.119 0.000 2.044 97 K HA -0.198 4.120 4.320 -0.003 0.000 0.210 97 K C 1.791 178.299 176.600 -0.152 0.000 1.049 97 K CA 2.264 58.472 56.287 -0.132 0.000 0.927 97 K CB -0.649 31.755 32.500 -0.160 0.000 0.713 97 K HN 0.342 nan 8.250 nan 0.000 0.443 98 D N -0.411 119.835 120.400 -0.257 0.000 2.097 98 D HA -0.155 4.483 4.640 -0.003 0.000 0.195 98 D C 1.756 178.015 176.300 -0.068 0.000 0.989 98 D CA 1.416 55.293 54.000 -0.204 0.000 0.827 98 D CB 0.058 40.675 40.800 -0.306 0.000 0.966 98 D HN 0.311 nan 8.370 nan 0.000 0.456 99 Q N -0.350 119.418 119.800 -0.054 0.000 2.084 99 Q HA -0.173 4.165 4.340 -0.003 0.000 0.202 99 Q C 2.072 178.076 176.000 0.007 0.000 0.978 99 Q CA 1.328 57.124 55.803 -0.012 0.000 0.844 99 Q CB -0.053 28.680 28.738 -0.008 0.000 0.898 99 Q HN 0.262 nan 8.270 nan 0.000 0.426 100 E N -0.312 119.887 120.200 -0.002 0.000 2.085 100 E HA -0.180 4.168 4.350 -0.003 0.000 0.194 100 E C 2.127 178.774 176.600 0.077 0.000 0.994 100 E CA 1.852 58.266 56.400 0.025 0.000 0.801 100 E CB -0.152 29.546 29.700 -0.004 0.000 0.743 100 E HN 0.492 nan 8.360 nan 0.000 0.453 101 T N -1.273 113.324 114.554 0.072 0.000 2.942 101 T HA -0.047 4.301 4.350 -0.003 0.000 0.265 101 T C 1.683 176.490 174.700 0.179 0.000 1.062 101 T CA 0.643 62.846 62.100 0.171 0.000 1.139 101 T CB -0.018 68.948 68.868 0.164 0.000 0.883 101 T HN -0.117 nan 8.240 nan 0.000 0.468 102 K N 0.899 121.349 120.400 0.082 0.000 2.211 102 K HA 0.116 4.434 4.320 -0.003 0.000 0.203 102 K C 2.422 179.036 176.600 0.024 0.000 1.050 102 K CA 0.676 56.983 56.287 0.033 0.000 0.945 102 K CB -0.378 32.133 32.500 0.018 0.000 0.732 102 K HN 0.451 nan 8.250 nan 0.000 0.451 103 R N -0.363 120.172 120.500 0.058 0.000 2.078 103 R HA -0.174 4.164 4.340 -0.003 0.000 0.224 103 R C 2.090 178.433 176.300 0.072 0.000 1.149 103 R CA 1.821 57.952 56.100 0.051 0.000 0.916 103 R CB -0.627 29.712 30.300 0.066 0.000 0.821 103 R HN 0.240 nan 8.270 nan 0.000 0.434 104 W N 1.233 122.503 121.300 -0.049 0.000 2.274 104 W HA -0.292 4.367 4.660 -0.002 0.000 0.314 104 W C 1.594 178.063 176.519 -0.082 0.000 1.254 104 W CA 1.624 58.938 57.345 -0.052 0.000 1.265 104 W CB -0.549 28.889 29.460 -0.038 0.000 1.141 104 W HN 0.256 nan 8.180 nan 0.000 0.505 105 L N 1.944 123.052 121.223 -0.192 0.000 2.450 105 L HA -0.206 4.132 4.340 -0.003 0.000 0.224 105 L C 2.746 179.383 176.870 -0.389 0.000 1.149 105 L CA 2.189 56.745 54.840 -0.473 0.000 0.816 105 L CB -1.048 40.843 42.059 -0.281 0.000 0.932 105 L HN 0.094 nan 8.230 nan 0.000 0.449 106 K N -0.739 119.505 120.400 -0.260 0.000 2.062 106 K HA -0.125 4.193 4.320 -0.003 0.000 0.205 106 K C 0.905 177.377 176.600 -0.213 0.000 1.051 106 K CA 2.016 58.191 56.287 -0.187 0.000 0.941 106 K CB -0.661 31.774 32.500 -0.108 0.000 0.719 106 K HN 0.489 nan 8.250 nan 0.000 0.440 107 N N 0.533 119.074 118.700 -0.265 0.000 2.235 107 N HA 0.222 4.960 4.740 -0.003 0.000 0.231 107 N C -0.639 174.675 175.510 -0.327 0.000 1.177 107 N CA -0.254 52.658 53.050 -0.230 0.000 0.874 107 N CB 1.081 39.483 38.487 -0.142 0.000 1.097 107 N HN 0.254 nan 8.380 nan 0.000 0.518 108 A N 0.974 123.454 122.820 -0.568 0.000 2.511 108 A HA 0.237 4.555 4.320 -0.003 0.000 0.242 108 A C 0.706 178.086 177.584 -0.340 0.000 1.069 108 A CA -0.005 51.617 52.037 -0.692 0.000 0.763 108 A CB 0.252 18.462 19.000 -1.317 0.000 1.001 108 A HN 0.201 nan 8.150 nan 0.000 0.498 109 S N 3.287 118.872 115.700 -0.191 0.000 2.560 109 S HA 0.098 4.566 4.470 -0.003 0.000 0.276 109 S C -1.544 173.006 174.600 -0.085 0.000 1.350 109 S CA -0.016 58.130 58.200 -0.090 0.000 1.024 109 S CB 0.068 63.257 63.200 -0.019 0.000 0.864 109 S HN 0.634 nan 8.310 nan 0.000 0.536 110 P HA -0.050 nan 4.420 nan 0.000 0.219 110 P C 1.342 178.648 177.300 0.010 0.000 1.150 110 P CA 0.700 63.781 63.100 -0.033 0.000 0.814 110 P CB 0.198 31.885 31.700 -0.022 0.000 0.787 111 E N -0.141 120.074 120.200 0.026 0.000 2.015 111 E HA -0.196 4.152 4.350 -0.003 0.000 0.191 111 E C 1.536 178.211 176.600 0.125 0.000 0.991 111 E CA 1.170 57.611 56.400 0.068 0.000 0.802 111 E CB -0.357 29.374 29.700 0.051 0.000 0.759 111 E HN 0.106 nan 8.360 nan 0.000 0.447 112 D N 0.080 120.549 120.400 0.116 0.000 2.133 112 D HA -0.162 4.476 4.640 -0.003 0.000 0.195 112 D C 2.065 178.541 176.300 0.293 0.000 0.997 112 D CA 1.050 55.189 54.000 0.231 0.000 0.840 112 D CB -0.170 40.777 40.800 0.245 0.000 0.947 112 D HN 0.112 nan 8.370 nan 0.000 0.452 113 V N 0.894 120.860 119.914 0.088 0.000 2.343 113 V HA -0.217 3.901 4.120 -0.003 0.000 0.247 113 V C 2.445 178.660 176.094 0.202 0.000 1.051 113 V CA 1.569 63.906 62.300 0.061 0.000 1.036 113 V CB -0.385 31.383 31.823 -0.091 0.000 0.654 113 V HN 0.065 nan 8.190 nan 0.000 0.451 114 E N -0.235 120.062 120.200 0.162 0.000 2.051 114 E HA -0.253 4.095 4.350 -0.003 0.000 0.192 114 E C 2.045 178.763 176.600 0.197 0.000 0.991 114 E CA 1.656 58.147 56.400 0.153 0.000 0.799 114 E CB -0.536 29.232 29.700 0.113 0.000 0.748 114 E HN 0.671 nan 8.360 nan 0.000 0.449 115 Y N -0.525 119.859 120.300 0.140 0.000 2.181 115 Y HA -0.286 4.262 4.550 -0.003 0.000 0.288 115 Y C 2.162 178.159 175.900 0.163 0.000 1.146 115 Y CA 2.115 60.293 58.100 0.130 0.000 1.164 115 Y CB -0.540 38.003 38.460 0.138 0.000 0.982 115 Y HN 0.242 nan 8.280 nan 0.000 0.515 116 Y N 1.032 121.499 120.300 0.279 0.000 2.128 116 Y HA -0.310 4.239 4.550 -0.002 0.000 0.284 116 Y C 1.969 177.915 175.900 0.075 0.000 1.154 116 Y CA 2.434 60.670 58.100 0.226 0.000 1.149 116 Y CB -0.833 37.840 38.460 0.354 0.000 0.976 116 Y HN 0.241 nan 8.280 nan 0.000 0.505 117 N N -1.157 117.709 118.700 0.278 0.000 2.244 117 N HA -0.189 4.549 4.740 -0.003 0.000 0.183 117 N C 1.780 177.270 175.510 -0.033 0.000 1.016 117 N CA 1.465 54.594 53.050 0.133 0.000 0.866 117 N CB -0.406 38.175 38.487 0.156 0.000 0.980 117 N HN 0.318 nan 8.380 nan 0.000 0.430 118 C N 0.685 119.939 119.300 -0.077 0.000 2.440 118 C HA -0.001 4.457 4.460 -0.003 0.000 0.278 118 C C 2.603 177.466 174.990 -0.213 0.000 1.295 118 C CA 0.423 59.357 59.018 -0.140 0.000 1.738 118 C CB -0.678 26.964 27.740 -0.163 0.000 1.987 118 C HN 0.479 nan 8.230 nan 0.000 0.492 119 Q N 0.335 119.951 119.800 -0.306 0.000 2.083 119 Q HA -0.117 4.221 4.340 -0.003 0.000 0.198 119 Q C 2.300 178.142 176.000 -0.262 0.000 0.969 119 Q CA 1.276 56.892 55.803 -0.311 0.000 0.838 119 Q CB -0.555 27.966 28.738 -0.363 0.000 0.900 119 Q HN 0.679 nan 8.270 nan 0.000 0.436 120 Q N 0.551 120.174 119.800 -0.296 0.000 2.224 120 Q HA -0.094 4.244 4.340 -0.003 0.000 0.203 120 Q C 1.834 177.724 176.000 -0.182 0.000 0.970 120 Q CA 0.734 56.381 55.803 -0.260 0.000 0.865 120 Q CB 0.029 28.588 28.738 -0.298 0.000 0.922 120 Q HN 0.510 nan 8.270 nan 0.000 0.445 121 E N 0.498 120.610 120.200 -0.147 0.000 2.031 121 E HA -0.128 4.220 4.350 -0.003 0.000 0.193 121 E C 2.234 178.750 176.600 -0.140 0.000 0.994 121 E CA 0.735 57.068 56.400 -0.111 0.000 0.800 121 E CB -0.055 29.596 29.700 -0.081 0.000 0.752 121 E HN 0.274 nan 8.360 nan 0.000 0.447 122 L N 0.376 121.508 121.223 -0.152 0.000 1.989 122 L HA -0.221 4.117 4.340 -0.003 0.000 0.211 122 L C 2.746 179.491 176.870 -0.209 0.000 1.071 122 L CA 1.463 56.211 54.840 -0.154 0.000 0.749 122 L CB -0.955 41.018 42.059 -0.143 0.000 0.890 122 L HN 0.164 nan 8.230 nan 0.000 0.431 123 T N -0.584 113.818 114.554 -0.253 0.000 2.665 123 T HA -0.221 4.127 4.350 -0.003 0.000 0.268 123 T C 1.515 175.842 174.700 -0.623 0.000 1.035 123 T CA 1.821 63.684 62.100 -0.394 0.000 1.151 123 T CB -0.300 68.365 68.868 -0.339 0.000 0.862 123 T HN 0.362 nan 8.240 nan 0.000 0.438 124 D N 0.889 121.040 120.400 -0.415 0.000 2.218 124 D HA -0.083 4.555 4.640 -0.003 0.000 0.204 124 D C 1.833 177.976 176.300 -0.262 0.000 0.976 124 D CA 0.830 54.633 54.000 -0.329 0.000 0.853 124 D CB -0.248 40.462 40.800 -0.149 0.000 0.939 124 D HN 0.416 nan 8.370 nan 0.000 0.481 125 D N 0.231 120.494 120.400 -0.229 0.000 2.123 125 D HA -0.085 4.553 4.640 -0.003 0.000 0.200 125 D C 2.240 178.409 176.300 -0.218 0.000 0.976 125 D CA 0.204 54.103 54.000 -0.168 0.000 0.831 125 D CB 0.057 40.784 40.800 -0.121 0.000 0.974 125 D HN 0.117 nan 8.370 nan 0.000 0.469 126 L N 0.861 121.911 121.223 -0.288 0.000 2.017 126 L HA -0.155 4.183 4.340 -0.003 0.000 0.208 126 L C 2.202 178.669 176.870 -0.671 0.000 1.073 126 L CA 1.636 56.279 54.840 -0.328 0.000 0.745 126 L CB -1.736 40.192 42.059 -0.218 0.000 0.894 126 L HN 0.287 nan 8.230 nan 0.000 0.432 127 H N -0.689 117.924 119.070 -0.761 0.000 2.456 127 H HA -0.104 4.450 4.556 -0.003 0.000 0.296 127 H C 1.954 176.900 175.328 -0.637 0.000 1.079 127 H CA 0.484 55.941 56.048 -0.985 0.000 1.322 127 H CB 0.336 29.847 29.762 -0.418 0.000 1.388 127 H HN 0.223 nan 8.280 nan 0.000 0.538 128 K N 0.927 121.175 120.400 -0.253 0.000 2.155 128 K HA -0.093 4.226 4.320 -0.003 0.000 0.203 128 K C 2.017 178.560 176.600 -0.095 0.000 1.052 128 K CA 0.752 56.969 56.287 -0.117 0.000 0.948 128 K CB -0.094 32.367 32.500 -0.065 0.000 0.728 128 K HN 0.513 nan 8.250 nan 0.000 0.448 129 Q N -0.319 119.391 119.800 -0.149 0.000 2.124 129 Q HA -0.139 4.199 4.340 -0.003 0.000 0.202 129 Q C 1.696 177.753 176.000 0.095 0.000 0.977 129 Q CA 1.092 56.885 55.803 -0.017 0.000 0.850 129 Q CB -0.177 28.558 28.738 -0.006 0.000 0.901 129 Q HN 0.318 nan 8.270 nan 0.000 0.429 130 Y N 0.990 121.214 120.300 -0.127 0.000 2.365 130 Y HA -0.189 4.359 4.550 -0.002 0.000 0.287 130 Y C 1.503 177.237 175.900 -0.276 0.000 1.162 130 Y CA 0.899 58.839 58.100 -0.267 0.000 1.260 130 Y CB -0.483 37.539 38.460 -0.729 0.000 0.976 130 Y HN 0.256 nan 8.280 nan 0.000 0.548 131 Q N -0.161 119.645 119.800 0.011 0.000 2.280 131 Q HA 0.250 4.589 4.340 -0.003 0.000 0.201 131 Q C -0.175 175.969 176.000 0.239 0.000 0.890 131 Q CA 0.070 55.856 55.803 -0.029 0.000 0.947 131 Q CB 0.458 29.227 28.738 0.052 0.000 1.081 131 Q HN 0.350 nan 8.270 nan 0.000 0.502 132 I N 1.023 121.760 120.570 0.278 0.000 2.377 132 I HA 0.188 4.356 4.170 -0.003 0.000 0.293 132 I C -0.178 175.917 176.117 -0.036 0.000 0.987 132 I CA -1.068 60.342 61.300 0.183 0.000 1.185 132 I CB 1.904 40.010 38.000 0.177 0.000 1.341 132 I HN -0.204 nan 8.210 nan 0.000 0.455 133 V N 6.006 125.401 119.914 -0.865 0.000 2.439 133 V HA 0.081 4.199 4.120 -0.003 0.000 0.271 133 V C 1.318 177.096 176.094 -0.527 0.000 1.040 133 V CA 0.387 62.099 62.300 -0.981 0.000 1.002 133 V CB 0.827 31.841 31.823 -1.348 0.000 1.000 133 V HN 1.073 nan 8.190 nan 0.000 0.477 134 G N 5.181 113.730 108.800 -0.418 0.000 2.777 134 G HA2 0.131 4.089 3.960 -0.003 0.000 0.211 134 G HA3 0.131 4.089 3.960 -0.003 0.000 0.211 134 G C 0.610 175.353 174.900 -0.261 0.000 1.149 134 G CA -0.035 44.914 45.100 -0.250 0.000 0.785 134 G HN 0.579 nan 8.290 nan 0.000 0.536 135 R N -0.572 119.698 120.500 -0.384 0.000 3.964 135 R HA 0.119 4.457 4.340 -0.003 0.000 0.244 135 R C -1.817 174.238 176.300 -0.409 0.000 1.004 135 R CA -0.669 55.247 56.100 -0.307 0.000 1.148 135 R CB 0.454 30.638 30.300 -0.193 0.000 1.234 135 R HN -0.006 nan 8.270 nan 0.000 0.567 136 I N 6.229 126.580 120.570 -0.365 0.000 2.342 136 I HA 0.218 4.387 4.170 -0.003 0.000 0.291 136 I C 1.132 177.029 176.117 -0.366 0.000 1.010 136 I CA -0.279 60.724 61.300 -0.495 0.000 1.308 136 I CB 1.486 39.073 38.000 -0.688 0.000 1.400 136 I HN 0.652 nan 8.210 nan 0.000 0.488 137 I N 5.023 125.398 120.570 -0.324 0.000 4.139 137 I HA 0.295 4.464 4.170 -0.003 0.000 0.335 137 I C 0.669 176.801 176.117 0.025 0.000 1.327 137 I CA 0.242 61.512 61.300 -0.049 0.000 1.112 137 I CB 0.585 38.620 38.000 0.059 0.000 1.058 137 I HN 0.671 nan 8.210 nan 0.000 0.396 138 A N 0.702 123.391 122.820 -0.218 0.000 2.540 138 A HA 0.648 4.967 4.320 -0.003 0.000 0.291 138 A C -1.554 176.096 177.584 0.111 0.000 1.083 138 A CA -0.448 51.613 52.037 0.041 0.000 0.650 138 A CB 1.189 20.207 19.000 0.031 0.000 1.292 138 A HN 0.320 nan 8.150 nan 0.000 0.435 139 H N -0.359 118.883 119.070 0.287 0.000 3.099 139 H HA 0.670 5.224 4.556 -0.003 0.000 0.342 139 H C -0.512 175.041 175.328 0.375 0.000 1.054 139 H CA -0.118 56.159 56.048 0.380 0.000 1.328 139 H CB 0.618 30.579 29.762 0.332 0.000 1.876 139 H HN 1.260 nan 8.280 nan 0.000 0.495 140 S N 1.933 117.703 115.700 0.117 0.000 2.589 140 S HA 0.032 4.500 4.470 -0.003 0.000 0.265 140 S C 0.522 174.928 174.600 -0.323 0.000 1.342 140 S CA 0.182 58.232 58.200 -0.250 0.000 1.005 140 S CB 0.955 63.891 63.200 -0.442 0.000 0.909 140 S HN 0.752 nan 8.310 nan 0.000 0.555 141 N N 0.374 118.917 118.700 -0.262 0.000 2.177 141 N HA 0.210 4.949 4.740 -0.003 0.000 0.218 141 N C 0.624 176.060 175.510 -0.123 0.000 1.182 141 N CA 0.481 53.415 53.050 -0.192 0.000 0.882 141 N CB 0.152 38.552 38.487 -0.145 0.000 1.052 141 N HN 0.846 nan 8.380 nan 0.000 0.519 142 Q N 0.511 120.225 119.800 -0.143 0.000 2.544 142 Q HA 0.514 4.852 4.340 -0.003 0.000 0.194 142 Q C -0.242 175.709 176.000 -0.082 0.000 1.104 142 Q CA 0.114 55.852 55.803 -0.109 0.000 1.131 142 Q CB 0.276 28.933 28.738 -0.134 0.000 1.210 142 Q HN 0.388 nan 8.270 nan 0.000 0.639 143 K N -2.144 118.224 120.400 -0.053 0.000 2.774 143 K HA 0.560 4.878 4.320 -0.003 0.000 0.283 143 K C -1.062 175.534 176.600 -0.006 0.000 1.050 143 K CA 0.427 56.702 56.287 -0.021 0.000 0.872 143 K CB 1.117 33.607 32.500 -0.016 0.000 1.434 143 K HN 1.187 nan 8.250 nan 0.000 0.372 148 Y N 2.047 122.372 120.300 0.043 0.000 2.287 148 Y HA 0.458 5.006 4.550 -0.003 0.000 0.321 148 Y C -2.389 173.498 175.900 -0.022 0.000 1.173 148 Y CA -1.468 56.661 58.100 0.049 0.000 1.124 148 Y CB 3.257 41.756 38.460 0.065 0.000 1.201 148 Y HN 0.407 nan 8.280 nan 0.000 0.421 149 P HA 0.246 nan 4.420 nan 0.000 0.281 149 P C -0.764 176.366 177.300 -0.284 0.000 1.264 149 P CA -0.406 62.642 63.100 -0.087 0.000 0.824 149 P CB 1.673 33.361 31.700 -0.021 0.000 1.092 150 D N 0.210 120.503 120.400 -0.178 0.000 2.313 150 D HA 0.281 4.919 4.640 -0.003 0.000 0.247 150 D C -0.438 175.859 176.300 -0.004 0.000 1.094 150 D CA 0.474 54.450 54.000 -0.041 0.000 0.925 150 D CB 0.190 41.048 40.800 0.096 0.000 1.188 150 D HN 0.287 nan 8.370 nan 0.000 0.430 151 Y N 0.176 120.701 120.300 0.375 0.000 2.429 151 Y HA 0.276 4.824 4.550 -0.003 0.000 0.342 151 Y C -0.467 175.365 175.900 -0.113 0.000 1.004 151 Y CA -1.209 56.973 58.100 0.138 0.000 1.075 151 Y CB 1.402 39.818 38.460 -0.073 0.000 1.214 151 Y HN 0.249 nan 8.280 nan 0.000 0.455 152 Y N 3.029 122.984 120.300 -0.575 0.000 2.425 152 Y HA 0.447 4.994 4.550 -0.004 0.000 0.347 152 Y C -0.556 174.958 175.900 -0.644 0.000 0.976 152 Y CA -1.223 56.262 58.100 -1.024 0.000 1.190 152 Y CB 0.176 37.809 38.460 -1.379 0.000 1.136 152 Y HN 0.667 nan 8.280 nan 0.000 0.517 153 C N 6.094 124.861 119.300 -0.888 0.000 2.391 153 C HA 0.521 4.979 4.460 -0.003 0.000 0.339 153 C C -0.240 174.008 174.990 -1.236 0.000 1.205 153 C CA -1.386 57.019 59.018 -1.021 0.000 1.937 153 C CB 1.123 28.128 27.740 -1.225 0.000 2.341 153 C HN 0.636 nan 8.230 nan 0.000 0.516 154 K N 1.515 121.270 120.400 -1.074 0.000 2.235 154 K HA 0.328 4.647 4.320 -0.003 0.000 0.266 154 K C -1.446 174.612 176.600 -0.903 0.000 0.980 154 K CA -0.180 55.540 56.287 -0.945 0.000 0.849 154 K CB 0.693 32.716 32.500 -0.795 0.000 1.098 154 K HN 0.819 nan 8.250 nan 0.000 0.445 155 W N 3.489 124.556 121.300 -0.389 0.000 2.365 155 W HA 0.287 4.944 4.660 -0.004 0.000 0.316 155 W C 0.811 177.207 176.519 -0.205 0.000 1.164 155 W CA -0.726 56.451 57.345 -0.279 0.000 1.204 155 W CB 0.753 30.075 29.460 -0.230 0.000 1.213 155 W HN 0.285 nan 8.180 nan 0.000 0.539 156 Q N 1.494 121.365 119.800 0.119 0.000 2.349 156 Q HA 0.151 4.489 4.340 -0.003 0.000 0.287 156 Q C 1.249 177.342 176.000 0.155 0.000 1.044 156 Q CA 1.275 57.126 55.803 0.080 0.000 0.918 156 Q CB 0.576 29.361 28.738 0.078 0.000 1.242 156 Q HN 0.991 nan 8.270 nan 0.000 0.405 157 G N 1.799 110.665 108.800 0.110 0.000 2.196 157 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.268 157 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.268 157 G C -0.003 174.959 174.900 0.103 0.000 0.975 157 G CA 0.390 45.588 45.100 0.163 0.000 0.648 157 G HN 0.446 nan 8.290 nan 0.000 0.538 158 L N 0.081 121.306 121.223 0.003 0.000 2.354 158 L HA 0.530 4.868 4.340 -0.003 0.000 0.269 158 L C -2.095 174.730 176.870 -0.075 0.000 1.005 158 L CA -2.583 52.194 54.840 -0.105 0.000 0.819 158 L CB 2.091 44.026 42.059 -0.207 0.000 1.311 158 L HN -0.174 nan 8.230 nan 0.000 0.423 159 P HA 0.003 nan 4.420 nan 0.000 0.271 159 P C -0.086 177.206 177.300 -0.014 0.000 1.244 159 P CA -0.069 63.042 63.100 0.020 0.000 0.793 159 P CB 0.378 32.094 31.700 0.027 0.000 0.984 160 Y N -0.181 120.100 120.300 -0.031 0.000 2.497 160 Y HA -0.140 4.411 4.550 0.001 0.000 0.292 160 Y C 2.307 178.197 175.900 -0.017 0.000 1.137 160 Y CA 1.669 59.746 58.100 -0.037 0.000 1.285 160 Y CB -0.774 37.675 38.460 -0.018 0.000 0.991 160 Y HN 0.297 nan 8.280 nan 0.000 0.556 161 S N -0.990 114.776 115.700 0.109 0.000 2.603 161 S HA -0.070 4.398 4.470 -0.003 0.000 0.229 161 S C 1.129 175.747 174.600 0.030 0.000 0.972 161 S CA 0.796 59.041 58.200 0.074 0.000 0.935 161 S CB -0.072 63.161 63.200 0.055 0.000 0.769 161 S HN 0.347 nan 8.310 nan 0.000 0.536 162 E N 0.294 120.487 120.200 -0.011 0.000 2.538 162 E HA 0.254 4.603 4.350 -0.003 0.000 0.207 162 E C 0.137 176.742 176.600 0.007 0.000 1.002 162 E CA -0.255 56.142 56.400 -0.004 0.000 0.952 162 E CB -0.052 29.632 29.700 -0.026 0.000 1.031 162 E HN 0.477 nan 8.360 nan 0.000 0.476 163 C N 2.111 121.305 119.300 -0.176 0.000 2.727 163 C HA 0.332 4.790 4.460 -0.003 0.000 0.401 163 C C 1.144 175.857 174.990 -0.461 0.000 1.294 163 C CA -0.203 58.496 59.018 -0.532 0.000 2.134 163 C CB -0.210 26.972 27.740 -0.929 0.000 2.724 163 C HN 0.375 nan 8.230 nan 0.000 0.677 164 S N 0.152 115.503 115.700 -0.581 0.000 2.550 164 S HA 0.569 5.037 4.470 -0.003 0.000 0.270 164 S C -1.545 172.916 174.600 -0.231 0.000 1.145 164 S CA -0.827 57.252 58.200 -0.201 0.000 0.852 164 S CB 0.443 63.758 63.200 0.192 0.000 1.119 164 S HN 0.750 nan 8.310 nan 0.000 0.465 165 W N 1.360 122.725 121.300 0.108 0.000 2.272 165 W HA 0.576 5.234 4.660 -0.003 0.000 0.318 165 W C 0.508 177.100 176.519 0.121 0.000 1.255 165 W CA 0.176 57.608 57.345 0.145 0.000 1.200 165 W CB 0.796 30.338 29.460 0.137 0.000 1.170 165 W HN 0.561 nan 8.180 nan 0.000 0.549 166 E N 1.614 122.047 120.200 0.387 0.000 2.356 166 E HA 0.070 4.418 4.350 -0.003 0.000 0.275 166 E C -1.492 175.259 176.600 0.252 0.000 0.904 166 E CA -1.133 55.455 56.400 0.314 0.000 0.757 166 E CB 1.892 31.779 29.700 0.312 0.000 1.232 166 E HN 0.352 nan 8.360 nan 0.000 0.442 167 D N 0.546 121.058 120.400 0.187 0.000 2.531 167 D HA 0.040 4.679 4.640 -0.003 0.000 0.239 167 D C 1.345 177.709 176.300 0.108 0.000 1.144 167 D CA 0.744 54.811 54.000 0.112 0.000 0.869 167 D CB 0.823 41.665 40.800 0.070 0.000 1.160 167 D HN 0.566 nan 8.370 nan 0.000 0.484 168 G N 3.155 112.005 108.800 0.084 0.000 2.422 168 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.218 168 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.218 168 G C 1.460 176.325 174.900 -0.057 0.000 1.146 168 G CA 0.789 45.981 45.100 0.154 0.000 0.769 168 G HN 0.641 nan 8.290 nan 0.000 0.547 169 A N 0.457 123.038 122.820 -0.399 0.000 1.908 169 A HA 0.022 4.341 4.320 -0.003 0.000 0.218 169 A C 2.342 179.731 177.584 -0.325 0.000 1.181 169 A CA 1.762 53.309 52.037 -0.815 0.000 0.627 169 A CB -0.415 18.226 19.000 -0.599 0.000 0.818 169 A HN 0.478 nan 8.150 nan 0.000 0.445 170 L N -0.466 120.669 121.223 -0.147 0.000 2.072 170 L HA 0.015 4.353 4.340 -0.003 0.000 0.205 170 L C 2.112 178.984 176.870 0.004 0.000 1.079 170 L CA 1.519 56.305 54.840 -0.090 0.000 0.752 170 L CB -0.350 41.621 42.059 -0.148 0.000 0.906 170 L HN 0.403 nan 8.230 nan 0.000 0.436 171 I N -0.580 120.055 120.570 0.108 0.000 2.439 171 I HA -0.220 3.949 4.170 -0.003 0.000 0.251 171 I C 2.442 178.683 176.117 0.206 0.000 1.139 171 I CA 1.304 62.761 61.300 0.262 0.000 1.438 171 I CB -0.247 37.926 38.000 0.288 0.000 1.085 171 I HN 0.509 nan 8.210 nan 0.000 0.427 172 S N 0.567 116.341 115.700 0.123 0.000 2.402 172 S HA -0.172 4.296 4.470 -0.003 0.000 0.229 172 S C 1.854 176.466 174.600 0.020 0.000 1.021 172 S CA 0.692 58.954 58.200 0.103 0.000 0.974 172 S CB -0.387 62.914 63.200 0.167 0.000 0.800 172 S HN 0.369 nan 8.310 nan 0.000 0.484 173 K N 0.988 121.369 120.400 -0.031 0.000 2.360 173 K HA -0.026 4.292 4.320 -0.003 0.000 0.201 173 K C 2.148 178.672 176.600 -0.127 0.000 1.046 173 K CA 1.339 57.594 56.287 -0.054 0.000 0.940 173 K CB -0.075 32.396 32.500 -0.047 0.000 0.748 173 K HN 0.521 nan 8.250 nan 0.000 0.465 174 K N -0.782 119.464 120.400 -0.257 0.000 2.548 174 K HA 0.095 4.414 4.320 -0.003 0.000 0.209 174 K C -0.168 175.998 176.600 -0.723 0.000 1.420 174 K CA -0.025 55.929 56.287 -0.555 0.000 0.985 174 K CB 0.754 32.738 32.500 -0.860 0.000 1.249 174 K HN -0.086 nan 8.250 nan 0.000 0.557 175 F N 1.798 121.753 119.950 0.008 0.000 2.928 175 F HA 0.303 4.829 4.527 -0.001 0.000 0.337 175 F C 1.312 177.086 175.800 -0.044 0.000 1.259 175 F CA -0.620 57.365 58.000 -0.026 0.000 1.267 175 F CB 0.787 39.752 39.000 -0.059 0.000 0.986 175 F HN -0.005 nan 8.300 nan 0.000 0.507 176 Q N 1.965 121.804 119.800 0.064 0.000 2.061 176 Q HA -0.058 4.280 4.340 -0.003 0.000 0.204 176 Q C 1.603 177.637 176.000 0.058 0.000 0.984 176 Q CA 1.485 57.328 55.803 0.066 0.000 0.846 176 Q CB -0.222 28.552 28.738 0.061 0.000 0.902 176 Q HN 0.479 nan 8.270 nan 0.000 0.421 180 D N 2.086 122.534 120.400 0.080 0.000 2.183 180 D HA -0.066 4.572 4.640 -0.003 0.000 0.203 180 D C 1.662 178.026 176.300 0.108 0.000 0.969 180 D CA 1.644 55.738 54.000 0.157 0.000 0.842 180 D CB 0.112 40.978 40.800 0.111 0.000 0.957 180 D HN 0.631 nan 8.370 nan 0.000 0.484 181 E N -0.278 119.949 120.200 0.046 0.000 2.106 181 E HA -0.181 4.168 4.350 -0.003 0.000 0.192 181 E C 1.899 178.497 176.600 -0.003 0.000 0.984 181 E CA 0.427 56.839 56.400 0.020 0.000 0.806 181 E CB -0.129 29.573 29.700 0.003 0.000 0.750 181 E HN 0.320 nan 8.360 nan 0.000 0.458 182 Y N 0.286 120.473 120.300 -0.188 0.000 2.165 182 Y HA -0.239 4.309 4.550 -0.004 0.000 0.286 182 Y C 1.618 177.340 175.900 -0.296 0.000 1.155 182 Y CA 1.590 59.505 58.100 -0.309 0.000 1.164 182 Y CB -0.347 37.793 38.460 -0.533 0.000 0.978 182 Y HN -0.023 nan 8.280 nan 0.000 0.513 183 F N -0.376 119.477 119.950 -0.162 0.000 2.367 183 F HA -0.093 4.432 4.527 -0.002 0.000 0.298 183 F C 2.729 178.427 175.800 -0.171 0.000 1.094 183 F CA 0.802 58.659 58.000 -0.239 0.000 1.409 183 F CB -0.369 38.589 39.000 -0.069 0.000 1.064 183 F HN 0.182 nan 8.300 nan 0.000 0.528 184 S N 0.921 116.652 115.700 0.051 0.000 2.474 184 S HA -0.110 4.358 4.470 -0.003 0.000 0.235 184 S C 1.774 176.353 174.600 -0.035 0.000 0.997 184 S CA 0.658 58.868 58.200 0.018 0.000 0.949 184 S CB -0.766 62.446 63.200 0.020 0.000 0.766 184 S HN 0.305 nan 8.310 nan 0.000 0.517 185 R N 1.190 121.628 120.500 -0.102 0.000 4.624 185 R HA 0.475 4.813 4.340 -0.003 0.000 0.214 185 R C 0.373 176.593 176.300 -0.133 0.000 2.026 185 R CA 0.065 56.089 56.100 -0.126 0.000 1.676 185 R CB -1.237 28.959 30.300 -0.174 0.000 1.291 185 R HN 0.571 nan 8.270 nan 0.000 0.739 186 K N 0.000 120.356 120.400 -0.073 0.000 2.780 186 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 186 K CA 0.000 56.259 56.287 -0.046 0.000 0.838 186 K CB 0.000 32.470 32.500 -0.049 0.000 1.064 186 K HN 0.000 nan 8.250 nan 0.000 0.543