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 3bi3_1_A DATA FIRST_RESID 13 DATA SEQUENCE EPLAAGAVIL RRFAFNAAEQ LIRDINDVAS QSPFRQMVTP GGYTMSVAMT DATA SEQUENCE NCGHLGWTTH RQGYLYSPID PQTNKPWPAM PQSFHNLCQR AATAAGYPDF DATA SEQUENCE QPDACLINRY APGAKLCLHQ DKDEPDLRAP IVSVSLGLPA IFQFGGLKRN DATA SEQUENCE DPLKRLLLEH GDVVVWGGES RLFYHGIQPL KAGFHPLTID CRYNLTFRQA DATA SEQUENCE G 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 13 E HA 0.000 nan 4.350 nan 0.000 0.291 13 E C 0.000 176.590 176.600 -0.017 0.000 1.382 13 E CA 0.000 56.391 56.400 -0.016 0.000 0.976 13 E CB 0.000 29.691 29.700 -0.016 0.000 0.812 14 P HA 0.074 nan 4.420 nan 0.000 0.267 14 P C 0.351 177.661 177.300 0.015 0.000 1.328 14 P CA 0.543 63.646 63.100 0.005 0.000 0.990 14 P CB 0.207 31.914 31.700 0.012 0.000 1.168 15 L N 2.158 123.382 121.223 0.001 0.000 2.102 15 L HA 0.242 4.664 4.340 0.135 0.000 0.202 15 L C 0.846 177.781 176.870 0.109 0.000 1.076 15 L CA 1.133 55.975 54.840 0.003 0.000 0.761 15 L CB 0.037 42.008 42.059 -0.146 0.000 0.921 15 L HN 0.353 nan 8.230 nan 0.000 0.444 16 A N -1.560 121.334 122.820 0.124 0.000 2.467 16 A HA 0.628 5.029 4.320 0.135 0.000 0.301 16 A C -1.067 176.592 177.584 0.125 0.000 1.126 16 A CA -0.051 52.111 52.037 0.208 0.000 0.632 16 A CB 0.171 19.437 19.000 0.444 0.000 1.331 16 A HN 0.071 nan 8.150 nan 0.000 0.482 17 A N -0.343 122.547 122.820 0.117 0.000 2.505 17 A HA 0.501 4.902 4.320 0.135 0.000 0.271 17 A C 1.584 179.186 177.584 0.029 0.000 1.112 17 A CA 1.198 53.269 52.037 0.057 0.000 0.781 17 A CB -1.343 17.692 19.000 0.058 0.000 1.059 17 A HN 2.825 nan 8.150 nan 0.000 0.508 18 G N 0.989 109.814 108.800 0.042 0.000 2.184 18 G HA2 0.153 4.195 3.960 0.135 0.000 0.264 18 G HA3 0.153 4.195 3.960 0.135 0.000 0.264 18 G C 0.389 175.393 174.900 0.174 0.000 0.975 18 G CA 0.475 45.638 45.100 0.104 0.000 0.642 18 G HN 2.216 nan 8.290 nan 0.000 0.536 19 A N -1.072 121.811 122.820 0.105 0.000 2.350 19 A HA 0.980 5.381 4.320 0.135 0.000 0.324 19 A C -0.407 177.181 177.584 0.007 0.000 1.118 19 A CA -0.057 52.026 52.037 0.076 0.000 0.783 19 A CB 2.637 21.662 19.000 0.042 0.000 1.236 19 A HN 1.722 nan 8.150 nan 0.000 0.457 20 V N 2.700 122.597 119.914 -0.029 0.000 3.048 20 V HA 0.607 4.808 4.120 0.135 0.000 0.303 20 V C -1.786 174.254 176.094 -0.090 0.000 1.214 20 V CA -0.581 61.687 62.300 -0.053 0.000 0.984 20 V CB 2.045 33.843 31.823 -0.041 0.000 1.054 20 V HN 0.782 nan 8.190 nan 0.000 0.430 21 I N 6.031 126.550 120.570 -0.085 0.000 2.354 21 I HA 0.481 4.733 4.170 0.135 0.000 0.292 21 I C -0.362 175.714 176.117 -0.067 0.000 0.989 21 I CA -0.196 61.049 61.300 -0.091 0.000 1.188 21 I CB 1.572 39.525 38.000 -0.077 0.000 1.342 21 I HN 0.371 nan 8.210 nan 0.000 0.457 22 L N 6.676 127.851 121.223 -0.081 0.000 2.321 22 L HA 0.484 4.905 4.340 0.135 0.000 0.272 22 L C 0.264 177.165 176.870 0.051 0.000 1.050 22 L CA -0.533 54.289 54.840 -0.030 0.000 0.893 22 L CB -0.021 41.937 42.059 -0.170 0.000 1.272 22 L HN 0.517 nan 8.230 nan 0.000 0.435 23 R N 3.709 124.236 120.500 0.046 0.000 2.489 23 R HA 0.185 4.607 4.340 0.135 0.000 0.287 23 R C 0.316 176.662 176.300 0.076 0.000 1.053 23 R CA -0.446 55.681 56.100 0.044 0.000 1.036 23 R CB 0.409 30.721 30.300 0.019 0.000 0.966 23 R HN 0.453 nan 8.270 nan 0.000 0.432 24 R N 1.510 122.059 120.500 0.082 0.000 3.946 24 R HA -0.267 4.154 4.340 0.135 0.000 0.329 24 R C 0.772 177.151 176.300 0.132 0.000 1.209 24 R CA 0.949 57.110 56.100 0.102 0.000 0.909 24 R CB -2.454 27.840 30.300 -0.010 0.000 1.355 24 R HN 0.710 nan 8.270 nan 0.000 0.539 25 F N 0.857 120.809 119.950 0.003 0.000 2.126 25 F HA -0.134 4.474 4.527 0.136 0.000 0.299 25 F C 2.111 177.916 175.800 0.007 0.000 1.096 25 F CA 2.226 60.224 58.000 -0.003 0.000 1.255 25 F CB 0.038 39.021 39.000 -0.030 0.000 0.997 25 F HN 0.208 nan 8.300 nan 0.000 0.479 26 A N -1.271 121.636 122.820 0.144 0.000 2.379 26 A HA 0.076 4.477 4.320 0.135 0.000 0.236 26 A C 1.587 179.149 177.584 -0.038 0.000 1.272 26 A CA -0.290 51.765 52.037 0.030 0.000 0.886 26 A CB -1.447 17.572 19.000 0.031 0.000 0.962 26 A HN 0.506 nan 8.150 nan 0.000 0.504 27 F N 1.330 121.202 119.950 -0.130 0.000 2.095 27 F HA -0.244 4.366 4.527 0.140 0.000 0.298 27 F C 1.924 177.702 175.800 -0.036 0.000 1.104 27 F CA 2.432 60.372 58.000 -0.101 0.000 1.232 27 F CB -0.243 38.738 39.000 -0.031 0.000 0.987 27 F HN 0.393 nan 8.300 nan 0.000 0.475 28 N N -0.366 118.418 118.700 0.141 0.000 2.244 28 N HA -0.101 4.720 4.740 0.135 0.000 0.183 28 N C 1.606 177.104 175.510 -0.021 0.000 1.016 28 N CA 0.746 53.834 53.050 0.064 0.000 0.866 28 N CB -0.262 38.250 38.487 0.041 0.000 0.980 28 N HN 0.331 nan 8.380 nan 0.000 0.430 29 A N 0.557 123.351 122.820 -0.043 0.000 2.218 29 A HA 0.366 4.768 4.320 0.135 0.000 0.209 29 A C 2.117 179.682 177.584 -0.031 0.000 1.168 29 A CA 0.498 52.518 52.037 -0.029 0.000 0.804 29 A CB -0.193 18.794 19.000 -0.021 0.000 0.834 29 A HN 0.289 nan 8.150 nan 0.000 0.482 30 A N 0.459 123.229 122.820 -0.083 0.000 1.883 30 A HA -0.200 4.201 4.320 0.135 0.000 0.217 30 A C 1.893 179.485 177.584 0.012 0.000 1.186 30 A CA 1.670 53.663 52.037 -0.073 0.000 0.624 30 A CB -0.470 18.427 19.000 -0.171 0.000 0.822 30 A HN 0.591 nan 8.150 nan 0.000 0.444 31 E N -1.137 119.065 120.200 0.004 0.000 2.058 31 E HA -0.288 4.143 4.350 0.135 0.000 0.194 31 E C 2.299 178.923 176.600 0.040 0.000 0.997 31 E CA 1.630 58.045 56.400 0.024 0.000 0.801 31 E CB -0.140 29.565 29.700 0.008 0.000 0.746 31 E HN 0.675 nan 8.360 nan 0.000 0.450 32 Q N 0.962 120.786 119.800 0.041 0.000 2.079 32 Q HA -0.111 4.311 4.340 0.135 0.000 0.200 32 Q C 2.085 178.153 176.000 0.114 0.000 0.974 32 Q CA 1.184 57.025 55.803 0.064 0.000 0.840 32 Q CB -0.242 28.531 28.738 0.059 0.000 0.898 32 Q HN 0.273 nan 8.270 nan 0.000 0.430 33 L N -0.396 120.897 121.223 0.117 0.000 2.042 33 L HA -0.196 4.226 4.340 0.135 0.000 0.210 33 L C 2.340 179.314 176.870 0.173 0.000 1.076 33 L CA 1.241 56.190 54.840 0.181 0.000 0.749 33 L CB -0.500 41.560 42.059 0.002 0.000 0.893 33 L HN 0.281 nan 8.230 nan 0.000 0.432 34 I N -0.659 119.955 120.570 0.073 0.000 2.315 34 I HA -0.256 3.995 4.170 0.135 0.000 0.248 34 I C 2.751 178.888 176.117 0.033 0.000 1.117 34 I CA 1.101 62.414 61.300 0.021 0.000 1.404 34 I CB -0.272 37.759 38.000 0.052 0.000 1.071 34 I HN 0.180 nan 8.210 nan 0.000 0.419 35 R N 0.568 121.102 120.500 0.057 0.000 2.091 35 R HA -0.176 4.245 4.340 0.135 0.000 0.238 35 R C 1.748 178.070 176.300 0.037 0.000 1.136 35 R CA 1.578 57.705 56.100 0.044 0.000 0.959 35 R CB -0.377 29.947 30.300 0.040 0.000 0.856 35 R HN 0.376 nan 8.270 nan 0.000 0.437 36 D N 0.468 120.911 120.400 0.071 0.000 2.183 36 D HA -0.047 4.675 4.640 0.135 0.000 0.203 36 D C 1.912 178.201 176.300 -0.019 0.000 0.969 36 D CA 0.782 54.781 54.000 -0.001 0.000 0.842 36 D CB -0.019 40.767 40.800 -0.023 0.000 0.957 36 D HN 0.210 nan 8.370 nan 0.000 0.484 37 I N 1.414 122.063 120.570 0.133 0.000 2.163 37 I HA -0.287 3.965 4.170 0.135 0.000 0.243 37 I C 1.977 178.095 176.117 0.002 0.000 1.085 37 I CA 0.873 62.220 61.300 0.079 0.000 1.347 37 I CB -0.231 37.708 38.000 -0.102 0.000 1.044 37 I HN -0.055 nan 8.210 nan 0.000 0.408 38 N N 0.616 119.323 118.700 0.011 0.000 2.149 38 N HA -0.230 4.592 4.740 0.135 0.000 0.188 38 N C 1.519 177.035 175.510 0.010 0.000 1.019 38 N CA 1.638 54.713 53.050 0.042 0.000 0.857 38 N CB -0.515 38.002 38.487 0.050 0.000 0.997 38 N HN 0.409 nan 8.380 nan 0.000 0.426 39 D N 0.394 120.781 120.400 -0.022 0.000 2.117 39 D HA -0.045 4.677 4.640 0.135 0.000 0.198 39 D C 1.909 178.167 176.300 -0.069 0.000 0.982 39 D CA 0.461 54.434 54.000 -0.044 0.000 0.828 39 D CB 0.084 40.846 40.800 -0.063 0.000 0.967 39 D HN -0.079 nan 8.370 nan 0.000 0.464 40 V N 0.763 120.612 119.914 -0.108 0.000 2.295 40 V HA -0.205 3.997 4.120 0.135 0.000 0.246 40 V C 2.526 178.555 176.094 -0.109 0.000 1.049 40 V CA 1.853 64.079 62.300 -0.123 0.000 1.024 40 V CB -0.894 30.826 31.823 -0.172 0.000 0.648 40 V HN 0.337 nan 8.190 nan 0.000 0.447 41 A N 0.448 123.186 122.820 -0.136 0.000 2.067 41 A HA -0.154 4.247 4.320 0.135 0.000 0.219 41 A C 2.460 180.020 177.584 -0.039 0.000 1.158 41 A CA 1.768 53.707 52.037 -0.164 0.000 0.661 41 A CB -0.592 18.321 19.000 -0.145 0.000 0.801 41 A HN 0.691 nan 8.150 nan 0.000 0.452 42 S N -0.948 114.743 115.700 -0.015 0.000 2.481 42 S HA -0.141 4.410 4.470 0.135 0.000 0.231 42 S C 1.694 176.288 174.600 -0.010 0.000 0.996 42 S CA 1.288 59.489 58.200 0.003 0.000 0.942 42 S CB -0.187 63.015 63.200 0.005 0.000 0.768 42 S HN 0.711 nan 8.310 nan 0.000 0.520 43 Q N 0.401 120.186 119.800 -0.025 0.000 2.388 43 Q HA 0.328 4.749 4.340 0.135 0.000 0.204 43 Q C 0.140 176.123 176.000 -0.028 0.000 0.946 43 Q CA 0.417 56.203 55.803 -0.028 0.000 0.880 43 Q CB 0.362 29.081 28.738 -0.030 0.000 0.997 43 Q HN 0.360 nan 8.270 nan 0.000 0.552 44 S N 2.806 118.499 115.700 -0.012 0.000 2.528 44 S HA 0.325 4.876 4.470 0.135 0.000 0.303 44 S C -2.500 172.091 174.600 -0.015 0.000 1.123 44 S CA -1.200 57.012 58.200 0.020 0.000 1.138 44 S CB 1.048 64.357 63.200 0.183 0.000 0.984 44 S HN 0.074 nan 8.310 nan 0.000 0.474 45 P HA 0.141 nan 4.420 nan 0.000 0.272 45 P C -0.340 176.970 177.300 0.016 0.000 1.230 45 P CA -0.427 62.679 63.100 0.009 0.000 0.788 45 P CB 0.357 32.097 31.700 0.067 0.000 0.949 46 F N 1.762 121.777 119.950 0.107 0.000 2.607 46 F HA 0.092 4.700 4.527 0.136 0.000 0.374 46 F C 1.782 177.637 175.800 0.093 0.000 1.104 46 F CA 0.810 58.875 58.000 0.108 0.000 1.296 46 F CB 0.322 39.386 39.000 0.107 0.000 1.085 46 F HN 0.254 nan 8.300 nan 0.000 0.584 47 R N 3.303 123.975 120.500 0.286 0.000 2.698 47 R HA 0.331 4.752 4.340 0.135 0.000 0.275 47 R C -1.812 174.589 176.300 0.168 0.000 1.001 47 R CA -0.986 55.228 56.100 0.190 0.000 0.896 47 R CB 1.031 31.418 30.300 0.144 0.000 1.218 47 R HN 0.697 nan 8.270 nan 0.000 0.462 48 Q N 3.146 123.019 119.800 0.122 0.000 2.337 48 Q HA 0.332 4.753 4.340 0.135 0.000 0.255 48 Q C -0.135 175.925 176.000 0.101 0.000 0.997 48 Q CA -0.041 55.821 55.803 0.098 0.000 0.925 48 Q CB 1.356 30.137 28.738 0.070 0.000 1.212 48 Q HN 0.439 nan 8.270 nan 0.000 0.436 49 M N 1.752 121.422 119.600 0.116 0.000 2.255 49 M HA 0.264 4.826 4.480 0.135 0.000 0.336 49 M C -0.353 176.013 176.300 0.110 0.000 1.135 49 M CA -0.511 54.856 55.300 0.112 0.000 1.145 49 M CB 1.001 33.677 32.600 0.127 0.000 1.473 49 M HN 0.246 nan 8.290 nan 0.000 0.462 50 V N 1.430 121.400 119.914 0.093 0.000 2.394 50 V HA 0.258 4.460 4.120 0.135 0.000 0.282 50 V C 0.517 176.676 176.094 0.108 0.000 1.031 50 V CA -0.837 61.518 62.300 0.091 0.000 0.881 50 V CB 1.320 33.174 31.823 0.052 0.000 0.982 50 V HN 0.993 nan 8.190 nan 0.000 0.451 51 T N 3.230 117.872 114.554 0.147 0.000 2.802 51 T HA 0.160 4.591 4.350 0.135 0.000 0.305 51 T C -1.578 173.163 174.700 0.068 0.000 1.053 51 T CA -1.073 61.133 62.100 0.175 0.000 1.058 51 T CB 0.699 69.709 68.868 0.237 0.000 0.988 51 T HN 0.457 nan 8.240 nan 0.000 0.539 52 P HA -0.016 nan 4.420 nan 0.000 0.216 52 P C 1.712 178.981 177.300 -0.051 0.000 1.150 52 P CA 1.378 64.435 63.100 -0.071 0.000 0.843 52 P CB -0.431 31.181 31.700 -0.148 0.000 0.787 53 G N -1.807 106.992 108.800 -0.001 0.000 2.598 53 G HA2 0.148 4.189 3.960 0.135 0.000 0.215 53 G HA3 0.148 4.189 3.960 0.135 0.000 0.215 53 G C 1.093 175.897 174.900 -0.159 0.000 1.131 53 G CA 0.639 45.730 45.100 -0.015 0.000 0.785 53 G HN 0.467 nan 8.290 nan 0.000 0.539 54 G N -1.945 106.773 108.800 -0.137 0.000 2.148 54 G HA2 -0.226 3.815 3.960 0.135 0.000 0.203 54 G HA3 -0.226 3.815 3.960 0.135 0.000 0.203 54 G C -0.025 174.705 174.900 -0.284 0.000 0.993 54 G CA -0.188 44.776 45.100 -0.226 0.000 0.661 54 G HN 0.423 nan 8.290 nan 0.000 0.518 55 Y N 1.283 121.605 120.300 0.037 0.000 2.323 55 Y HA 0.554 5.185 4.550 0.135 0.000 0.331 55 Y C 1.109 177.039 175.900 0.050 0.000 1.092 55 Y CA -0.341 57.784 58.100 0.041 0.000 1.150 55 Y CB 1.543 40.029 38.460 0.044 0.000 1.200 55 Y HN 0.037 nan 8.280 nan 0.000 0.472 56 T N 5.248 119.924 114.554 0.204 0.000 2.794 56 T HA 0.250 4.682 4.350 0.135 0.000 0.296 56 T C 0.186 174.962 174.700 0.127 0.000 0.949 56 T CA -0.496 61.685 62.100 0.135 0.000 1.101 56 T CB 0.143 69.069 68.868 0.097 0.000 0.905 56 T HN 0.450 nan 8.240 nan 0.000 0.516 57 M N 2.407 122.073 119.600 0.110 0.000 2.238 57 M HA 0.098 4.660 4.480 0.135 0.000 0.347 57 M C 1.838 178.161 176.300 0.038 0.000 1.173 57 M CA -0.302 55.044 55.300 0.077 0.000 1.147 57 M CB 0.871 33.519 32.600 0.081 0.000 1.547 57 M HN 0.822 nan 8.290 nan 0.000 0.455 58 S N 1.057 116.764 115.700 0.011 0.000 2.406 58 S HA 0.023 4.575 4.470 0.135 0.000 0.228 58 S C 0.656 175.211 174.600 -0.075 0.000 1.020 58 S CA -0.011 58.183 58.200 -0.011 0.000 0.965 58 S CB -0.318 62.885 63.200 0.004 0.000 0.798 58 S HN 0.540 nan 8.310 nan 0.000 0.488 59 V N 2.771 122.599 119.914 -0.143 0.000 2.555 59 V HA 0.569 4.770 4.120 0.135 0.000 0.286 59 V C 0.672 176.691 176.094 -0.124 0.000 1.044 59 V CA -0.330 61.792 62.300 -0.297 0.000 1.026 59 V CB 0.268 31.811 31.823 -0.466 0.000 0.981 59 V HN 0.603 nan 8.190 nan 0.000 0.480 60 A N 7.245 130.000 122.820 -0.108 0.000 2.331 60 A HA 0.824 5.225 4.320 0.135 0.000 0.283 60 A C -0.260 177.466 177.584 0.236 0.000 1.142 60 A CA -0.409 51.665 52.037 0.063 0.000 0.812 60 A CB 0.433 19.449 19.000 0.026 0.000 1.074 60 A HN 0.838 nan 8.150 nan 0.000 0.497 61 M N 1.222 121.023 119.600 0.335 0.000 2.518 61 M HA 0.556 5.118 4.480 0.135 0.000 0.300 61 M C -0.157 176.269 176.300 0.210 0.000 1.175 61 M CA -0.283 55.202 55.300 0.309 0.000 0.890 61 M CB 2.777 35.492 32.600 0.191 0.000 1.710 61 M HN 0.799 nan 8.290 nan 0.000 0.453 62 T N 0.484 115.041 114.554 0.005 0.000 2.754 62 T HA 0.593 5.025 4.350 0.135 0.000 0.296 62 T C -1.786 172.743 174.700 -0.285 0.000 1.205 62 T CA -0.733 61.284 62.100 -0.138 0.000 1.009 62 T CB 1.728 70.391 68.868 -0.341 0.000 1.368 62 T HN 0.753 nan 8.240 nan 0.000 0.509 63 N N -0.215 118.197 118.700 -0.480 0.000 2.416 63 N HA 0.664 5.485 4.740 0.135 0.000 0.276 63 N C -1.136 174.193 175.510 -0.303 0.000 1.261 63 N CA -0.407 52.254 53.050 -0.648 0.000 0.790 63 N CB 1.972 39.549 38.487 -1.517 0.000 1.554 63 N HN 0.970 nan 8.380 nan 0.000 0.481 64 C N -1.524 117.648 119.300 -0.213 0.000 3.154 64 C HA 0.990 5.531 4.460 0.135 0.000 0.312 64 C C 0.692 175.638 174.990 -0.072 0.000 1.349 64 C CA -0.051 58.922 59.018 -0.075 0.000 1.518 64 C CB 0.804 28.480 27.740 -0.106 0.000 1.934 64 C HN 1.010 nan 8.230 nan 0.000 0.462 65 G N 0.428 109.193 108.800 -0.058 0.000 2.660 65 G HA2 -0.094 3.947 3.960 0.135 0.000 0.247 65 G HA3 -0.094 3.947 3.960 0.135 0.000 0.247 65 G C -0.200 174.659 174.900 -0.068 0.000 1.328 65 G CA 0.474 45.495 45.100 -0.131 0.000 0.884 65 G HN 1.198 nan 8.290 nan 0.000 0.531 66 H N -0.664 118.453 119.070 0.078 0.000 2.387 66 H HA 0.252 4.890 4.556 0.137 0.000 0.299 66 H C 1.265 176.684 175.328 0.152 0.000 1.090 66 H CA 1.509 57.615 56.048 0.098 0.000 1.332 66 H CB 0.036 29.831 29.762 0.054 0.000 1.386 66 H HN 0.327 nan 8.280 nan 0.000 0.516 67 L N 0.204 121.557 121.223 0.217 0.000 2.386 67 L HA 0.531 4.952 4.340 0.135 0.000 0.271 67 L C 0.055 176.975 176.870 0.084 0.000 0.993 67 L CA -0.978 53.995 54.840 0.222 0.000 0.819 67 L CB 2.464 44.637 42.059 0.189 0.000 1.294 67 L HN 0.101 nan 8.230 nan 0.000 0.414 68 G N 0.719 109.510 108.800 -0.016 0.000 2.470 68 G HA2 0.363 4.404 3.960 0.135 0.000 0.320 68 G HA3 0.363 4.404 3.960 0.135 0.000 0.320 68 G C -1.884 172.967 174.900 -0.083 0.000 1.245 68 G CA -0.434 44.370 45.100 -0.494 0.000 0.935 68 G HN 0.577 nan 8.290 nan 0.000 0.476 69 W N 2.388 123.506 121.300 -0.304 0.000 2.251 69 W HA 0.537 5.278 4.660 0.135 0.000 0.327 69 W C 0.298 176.653 176.519 -0.273 0.000 1.361 69 W CA 0.517 57.549 57.345 -0.522 0.000 1.234 69 W CB 1.279 30.442 29.460 -0.495 0.000 1.212 69 W HN 0.556 nan 8.180 nan 0.000 0.557 70 T N 3.836 117.834 114.554 -0.927 0.000 2.853 70 T HA 0.456 4.887 4.350 0.135 0.000 0.311 70 T C -0.411 173.747 174.700 -0.904 0.000 1.307 70 T CA -0.429 61.260 62.100 -0.685 0.000 1.019 70 T CB 0.860 69.626 68.868 -0.170 0.000 1.264 70 T HN 0.432 nan 8.240 nan 0.000 0.497 71 T N 0.391 114.656 114.554 -0.482 0.000 2.943 71 T HA 0.851 5.282 4.350 0.135 0.000 0.284 71 T C -0.270 174.470 174.700 0.067 0.000 1.015 71 T CA -0.388 61.631 62.100 -0.135 0.000 1.042 71 T CB 1.106 69.985 68.868 0.018 0.000 1.055 71 T HN 1.002 nan 8.240 nan 0.000 0.500 72 H N -0.990 118.025 119.070 -0.092 0.000 2.950 72 H HA 0.534 5.171 4.556 0.135 0.000 0.272 72 H C 0.967 176.257 175.328 -0.063 0.000 1.495 72 H CA -1.353 54.656 56.048 -0.065 0.000 1.183 72 H CB 0.836 30.559 29.762 -0.064 0.000 1.867 72 H HN 0.412 nan 8.280 nan 0.000 0.597 73 R N -0.418 119.949 120.500 -0.222 0.000 2.105 73 R HA -0.134 4.288 4.340 0.135 0.000 0.239 73 R C 1.406 177.470 176.300 -0.393 0.000 1.135 73 R CA 2.063 58.013 56.100 -0.250 0.000 0.967 73 R CB -0.258 29.946 30.300 -0.160 0.000 0.861 73 R HN 0.559 nan 8.270 nan 0.000 0.442 74 Q N -0.694 118.655 119.800 -0.753 0.000 2.432 74 Q HA 0.172 4.594 4.340 0.135 0.000 0.205 74 Q C 0.667 176.407 176.000 -0.433 0.000 0.945 74 Q CA 0.777 56.247 55.803 -0.554 0.000 0.924 74 Q CB 1.167 29.621 28.738 -0.473 0.000 1.016 74 Q HN 0.481 nan 8.270 nan 0.000 0.503 75 G N -1.641 106.868 108.800 -0.486 0.000 2.366 75 G HA2 -0.004 4.038 3.960 0.135 0.000 0.190 75 G HA3 -0.004 4.038 3.960 0.135 0.000 0.190 75 G C -1.774 173.030 174.900 -0.161 0.000 1.299 75 G CA -0.990 43.901 45.100 -0.350 0.000 1.056 75 G HN -0.047 nan 8.290 nan 0.000 0.468 76 Y N 0.327 120.642 120.300 0.024 0.000 2.457 76 Y HA 0.852 5.484 4.550 0.137 0.000 0.333 76 Y C 0.461 176.273 175.900 -0.147 0.000 1.119 76 Y CA -1.003 57.004 58.100 -0.155 0.000 1.143 76 Y CB 1.701 40.137 38.460 -0.039 0.000 1.230 76 Y HN 0.922 nan 8.280 nan 0.000 0.469 77 L N -0.946 120.126 121.223 -0.251 0.000 2.710 77 L HA 0.604 5.025 4.340 0.135 0.000 0.260 77 L C -2.195 174.462 176.870 -0.356 0.000 0.993 77 L CA -1.696 53.033 54.840 -0.184 0.000 0.877 77 L CB 1.071 43.061 42.059 -0.115 0.000 1.461 77 L HN 0.411 nan 8.230 nan 0.000 0.413 78 Y N 0.303 120.612 120.300 0.015 0.000 2.326 78 Y HA 0.719 5.350 4.550 0.135 0.000 0.337 78 Y C 0.660 176.600 175.900 0.067 0.000 1.023 78 Y CA 0.250 58.385 58.100 0.059 0.000 1.143 78 Y CB 1.941 40.468 38.460 0.111 0.000 1.183 78 Y HN 0.789 nan 8.280 nan 0.000 0.485 79 S N 4.646 120.501 115.700 0.258 0.000 2.513 79 S HA 0.389 4.941 4.470 0.135 0.000 0.299 79 S C -1.961 172.873 174.600 0.388 0.000 1.087 79 S CA -2.015 56.331 58.200 0.243 0.000 1.012 79 S CB 1.349 64.645 63.200 0.160 0.000 1.044 79 S HN 0.445 nan 8.310 nan 0.000 0.485 80 P HA 0.122 nan 4.420 nan 0.000 0.233 80 P C -0.148 177.237 177.300 0.142 0.000 1.167 80 P CA 0.441 63.700 63.100 0.265 0.000 0.770 80 P CB 0.033 31.820 31.700 0.147 0.000 0.837 81 I N 0.831 121.395 120.570 -0.009 0.000 2.404 81 I HA 0.240 4.491 4.170 0.135 0.000 0.293 81 I C 0.248 176.007 176.117 -0.598 0.000 0.992 81 I CA -1.656 59.470 61.300 -0.290 0.000 1.149 81 I CB 1.205 39.104 38.000 -0.170 0.000 1.315 81 I HN -0.190 nan 8.210 nan 0.000 0.446 82 D N 9.165 128.862 120.400 -1.171 0.000 2.346 82 D HA 0.124 4.845 4.640 0.135 0.000 0.260 82 D C -1.526 174.433 176.300 -0.567 0.000 1.252 82 D CA -1.716 51.440 54.000 -1.406 0.000 0.895 82 D CB 1.481 41.353 40.800 -1.547 0.000 1.097 82 D HN 0.240 nan 8.370 nan 0.000 0.489 83 P HA -0.146 nan 4.420 nan 0.000 0.226 83 P C 1.159 178.378 177.300 -0.135 0.000 1.153 83 P CA 0.864 63.865 63.100 -0.164 0.000 0.777 83 P CB 0.450 32.102 31.700 -0.080 0.000 0.794 84 Q N 0.370 120.078 119.800 -0.153 0.000 2.089 84 Q HA -0.067 4.354 4.340 0.135 0.000 0.195 84 Q C 2.018 177.947 176.000 -0.118 0.000 0.963 84 Q CA 2.133 57.877 55.803 -0.098 0.000 0.834 84 Q CB -0.205 28.500 28.738 -0.054 0.000 0.906 84 Q HN 0.259 nan 8.270 nan 0.000 0.452 85 T N -3.400 111.045 114.554 -0.182 0.000 3.057 85 T HA 0.131 4.563 4.350 0.135 0.000 0.254 85 T C 0.343 174.948 174.700 -0.158 0.000 1.094 85 T CA 0.622 62.627 62.100 -0.157 0.000 1.088 85 T CB -0.128 68.633 68.868 -0.178 0.000 0.934 85 T HN 0.541 nan 8.240 nan 0.000 0.497 86 N N 0.325 118.907 118.700 -0.196 0.000 2.753 86 N HA -0.148 4.674 4.740 0.135 0.000 0.251 86 N C -0.674 174.734 175.510 -0.170 0.000 1.097 86 N CA 0.892 53.841 53.050 -0.169 0.000 0.786 86 N CB -1.191 37.230 38.487 -0.110 0.000 1.137 86 N HN 0.566 nan 8.380 nan 0.000 0.566 87 K N -0.128 120.140 120.400 -0.219 0.000 2.221 87 K HA 0.540 4.942 4.320 0.135 0.000 0.243 87 K C -2.591 173.848 176.600 -0.268 0.000 0.968 87 K CA -2.127 54.046 56.287 -0.190 0.000 0.846 87 K CB 1.234 33.643 32.500 -0.152 0.000 1.141 87 K HN -0.221 nan 8.250 nan 0.000 0.434 88 P HA -0.082 nan 4.420 nan 0.000 0.268 88 P C -0.916 176.283 177.300 -0.168 0.000 1.208 88 P CA -0.006 63.003 63.100 -0.151 0.000 0.777 88 P CB 0.287 31.971 31.700 -0.026 0.000 0.875 89 W N 2.634 123.922 121.300 -0.020 0.000 2.148 89 W HA 0.152 4.893 4.660 0.135 0.000 0.347 89 W C -1.618 174.866 176.519 -0.058 0.000 1.288 89 W CA -1.224 56.099 57.345 -0.038 0.000 1.252 89 W CB -1.377 28.070 29.460 -0.022 0.000 1.156 89 W HN 0.354 nan 8.180 nan 0.000 0.580 90 P HA 0.069 nan 4.420 nan 0.000 0.267 90 P C -0.351 176.950 177.300 0.001 0.000 1.200 90 P CA -0.079 63.044 63.100 0.037 0.000 0.772 90 P CB 0.336 32.029 31.700 -0.011 0.000 0.855 91 A N 3.663 126.453 122.820 -0.050 0.000 2.520 91 A HA 0.072 4.473 4.320 0.135 0.000 0.235 91 A C 0.543 178.043 177.584 -0.140 0.000 1.065 91 A CA -0.098 51.878 52.037 -0.100 0.000 0.764 91 A CB -0.495 18.447 19.000 -0.097 0.000 1.002 91 A HN 0.657 nan 8.150 nan 0.000 0.502 92 M N 3.182 122.694 119.600 -0.147 0.000 2.268 92 M HA 0.180 4.741 4.480 0.135 0.000 0.349 92 M C -2.095 174.114 176.300 -0.152 0.000 1.485 92 M CA -1.424 53.805 55.300 -0.117 0.000 1.094 92 M CB 0.160 32.776 32.600 0.026 0.000 1.843 92 M HN 0.365 nan 8.290 nan 0.000 0.460 93 P HA -0.063 nan 4.420 nan 0.000 0.267 93 P C 0.067 177.347 177.300 -0.033 0.000 1.200 93 P CA -0.083 62.856 63.100 -0.268 0.000 0.772 93 P CB 0.451 31.801 31.700 -0.583 0.000 0.855 94 Q N 2.331 122.126 119.800 -0.009 0.000 2.135 94 Q HA -0.180 4.242 4.340 0.135 0.000 0.204 94 Q C 1.705 177.784 176.000 0.131 0.000 0.981 94 Q CA 2.571 58.404 55.803 0.050 0.000 0.856 94 Q CB -0.421 28.323 28.738 0.009 0.000 0.902 94 Q HN 0.602 nan 8.270 nan 0.000 0.425 95 S N -0.379 115.411 115.700 0.150 0.000 2.382 95 S HA -0.125 4.426 4.470 0.135 0.000 0.228 95 S C 1.836 176.636 174.600 0.334 0.000 1.027 95 S CA 1.043 59.371 58.200 0.214 0.000 0.991 95 S CB -0.664 62.670 63.200 0.223 0.000 0.823 95 S HN 0.287 nan 8.310 nan 0.000 0.469 96 F N 2.176 122.193 119.950 0.112 0.000 2.075 96 F HA 0.013 4.619 4.527 0.133 0.000 0.297 96 F C 2.868 178.665 175.800 -0.005 0.000 1.113 96 F CA 1.156 59.283 58.000 0.211 0.000 1.218 96 F CB -1.374 37.847 39.000 0.369 0.000 0.984 96 F HN 0.367 nan 8.300 nan 0.000 0.472 97 H N -0.015 119.151 119.070 0.160 0.000 2.353 97 H HA -0.156 4.481 4.556 0.135 0.000 0.300 97 H C 2.092 177.354 175.328 -0.110 0.000 1.090 97 H CA 1.694 57.711 56.048 -0.051 0.000 1.327 97 H CB -0.311 29.441 29.762 -0.016 0.000 1.383 97 H HN 0.154 nan 8.280 nan 0.000 0.508 98 N N 0.910 119.666 118.700 0.094 0.000 2.084 98 N HA -0.133 4.688 4.740 0.135 0.000 0.190 98 N C 2.249 177.742 175.510 -0.028 0.000 1.030 98 N CA 0.820 53.897 53.050 0.045 0.000 0.849 98 N CB -0.618 37.912 38.487 0.071 0.000 1.012 98 N HN 0.312 nan 8.380 nan 0.000 0.423 99 L N 0.482 121.687 121.223 -0.030 0.000 2.012 99 L HA -0.178 4.243 4.340 0.135 0.000 0.210 99 L C 2.479 179.272 176.870 -0.128 0.000 1.073 99 L CA 1.692 56.520 54.840 -0.019 0.000 0.748 99 L CB -1.381 40.675 42.059 -0.006 0.000 0.891 99 L HN 0.394 nan 8.230 nan 0.000 0.431 100 C N 0.147 119.187 119.300 -0.433 0.000 2.413 100 C HA -0.225 4.316 4.460 0.135 0.000 0.276 100 C C 2.894 177.674 174.990 -0.349 0.000 1.248 100 C CA 1.504 60.137 59.018 -0.642 0.000 1.742 100 C CB -0.680 26.240 27.740 -1.368 0.000 2.017 100 C HN 0.733 nan 8.230 nan 0.000 0.481 101 Q N 0.739 120.342 119.800 -0.328 0.000 2.061 101 Q HA -0.164 4.257 4.340 0.135 0.000 0.204 101 Q C 2.416 178.378 176.000 -0.063 0.000 0.984 101 Q CA 2.047 57.737 55.803 -0.188 0.000 0.846 101 Q CB -0.460 28.182 28.738 -0.161 0.000 0.902 101 Q HN 0.680 nan 8.270 nan 0.000 0.421 102 R N -0.428 120.074 120.500 0.002 0.000 2.081 102 R HA -0.062 4.360 4.340 0.135 0.000 0.235 102 R C 2.304 178.641 176.300 0.062 0.000 1.131 102 R CA 1.160 57.341 56.100 0.136 0.000 0.960 102 R CB -0.558 29.904 30.300 0.271 0.000 0.856 102 R HN 0.378 nan 8.270 nan 0.000 0.436 103 A N 1.377 124.116 122.820 -0.135 0.000 1.877 103 A HA -0.103 4.299 4.320 0.135 0.000 0.216 103 A C 2.407 179.767 177.584 -0.372 0.000 1.186 103 A CA 1.667 53.316 52.037 -0.647 0.000 0.620 103 A CB -0.686 18.003 19.000 -0.519 0.000 0.822 103 A HN 0.389 nan 8.150 nan 0.000 0.443 104 A N -0.945 121.768 122.820 -0.179 0.000 1.908 104 A HA -0.112 4.290 4.320 0.135 0.000 0.218 104 A C 2.312 179.894 177.584 -0.003 0.000 1.181 104 A CA 2.403 54.407 52.037 -0.055 0.000 0.627 104 A CB -1.358 17.692 19.000 0.083 0.000 0.818 104 A HN 0.443 nan 8.150 nan 0.000 0.445 105 T N 0.319 114.861 114.554 -0.019 0.000 2.746 105 T HA -0.033 4.398 4.350 0.135 0.000 0.267 105 T C 2.202 176.878 174.700 -0.039 0.000 1.039 105 T CA 1.626 63.721 62.100 -0.009 0.000 1.142 105 T CB -0.462 68.412 68.868 0.010 0.000 0.866 105 T HN 0.608 nan 8.240 nan 0.000 0.444 106 A N 1.272 124.048 122.820 -0.074 0.000 1.972 106 A HA 0.220 4.621 4.320 0.135 0.000 0.219 106 A C 2.471 179.987 177.584 -0.114 0.000 1.169 106 A CA 1.608 53.594 52.037 -0.086 0.000 0.635 106 A CB -0.802 18.112 19.000 -0.143 0.000 0.810 106 A HN 0.509 nan 8.150 nan 0.000 0.446 107 A N -1.949 120.794 122.820 -0.128 0.000 2.208 107 A HA 0.406 4.807 4.320 0.135 0.000 0.209 107 A C 1.712 179.240 177.584 -0.092 0.000 1.161 107 A CA 1.248 53.242 52.037 -0.071 0.000 0.782 107 A CB -0.766 18.225 19.000 -0.015 0.000 0.816 107 A HN 1.881 nan 8.150 nan 0.000 0.477 108 G N -2.524 106.192 108.800 -0.140 0.000 2.134 108 G HA2 -0.245 3.797 3.960 0.135 0.000 0.209 108 G HA3 -0.245 3.797 3.960 0.135 0.000 0.209 108 G C -0.146 174.471 174.900 -0.471 0.000 0.993 108 G CA 0.201 45.127 45.100 -0.290 0.000 0.669 108 G HN 0.495 nan 8.290 nan 0.000 0.519 109 Y N 0.016 120.260 120.300 -0.094 0.000 2.638 109 Y HA 0.366 4.997 4.550 0.135 0.000 0.367 109 Y C -1.199 174.687 175.900 -0.024 0.000 1.001 109 Y CA -1.661 56.391 58.100 -0.080 0.000 1.133 109 Y CB 1.435 39.799 38.460 -0.161 0.000 1.199 109 Y HN 0.129 nan 8.280 nan 0.000 0.642 110 P HA -0.064 nan 4.420 nan 0.000 0.233 110 P C 0.190 177.533 177.300 0.072 0.000 1.167 110 P CA 1.224 64.355 63.100 0.051 0.000 0.770 110 P CB 0.577 32.285 31.700 0.012 0.000 0.837 111 D N -1.239 119.223 120.400 0.104 0.000 2.363 111 D HA 0.055 4.777 4.640 0.135 0.000 0.214 111 D C 0.262 176.647 176.300 0.142 0.000 1.093 111 D CA -0.368 53.689 54.000 0.095 0.000 0.837 111 D CB -0.378 40.468 40.800 0.076 0.000 0.948 111 D HN 0.096 nan 8.370 nan 0.000 0.507 112 F N 2.704 122.647 119.950 -0.011 0.000 2.578 112 F HA 0.081 4.689 4.527 0.134 0.000 0.381 112 F C 0.247 176.006 175.800 -0.068 0.000 1.069 112 F CA -0.065 57.904 58.000 -0.053 0.000 1.231 112 F CB 0.514 39.453 39.000 -0.103 0.000 1.086 112 F HN -0.247 nan 8.300 nan 0.000 0.564 113 Q N 8.514 128.042 119.800 -0.453 0.000 2.674 113 Q HA 0.284 4.706 4.340 0.135 0.000 0.249 113 Q C -2.536 173.114 176.000 -0.583 0.000 1.011 113 Q CA -1.966 53.581 55.803 -0.428 0.000 0.734 113 Q CB 1.046 29.710 28.738 -0.122 0.000 1.201 113 Q HN 0.438 nan 8.270 nan 0.000 0.498 114 P HA 0.067 nan 4.420 nan 0.000 0.271 114 P C -0.102 177.140 177.300 -0.097 0.000 1.218 114 P CA 0.026 62.809 63.100 -0.529 0.000 0.780 114 P CB 0.937 32.382 31.700 -0.425 0.000 0.901 115 D N 0.019 120.420 120.400 0.003 0.000 2.540 115 D HA 0.411 5.133 4.640 0.135 0.000 0.229 115 D C -0.355 176.002 176.300 0.095 0.000 1.250 115 D CA -0.549 53.535 54.000 0.140 0.000 0.817 115 D CB 0.198 41.105 40.800 0.179 0.000 1.060 115 D HN 0.377 nan 8.370 nan 0.000 0.508 116 A N -0.234 122.620 122.820 0.057 0.000 2.491 116 A HA 0.577 4.978 4.320 0.135 0.000 0.293 116 A C -1.491 176.106 177.584 0.021 0.000 1.047 116 A CA -0.813 51.241 52.037 0.029 0.000 0.735 116 A CB 1.214 20.213 19.000 -0.001 0.000 1.281 116 A HN 0.321 nan 8.150 nan 0.000 0.398 117 C N 4.213 123.474 119.300 -0.066 0.000 2.383 117 C HA 0.707 5.248 4.460 0.135 0.000 0.330 117 C C -0.904 173.955 174.990 -0.220 0.000 1.168 117 C CA -0.609 58.266 59.018 -0.239 0.000 1.374 117 C CB -0.109 27.447 27.740 -0.306 0.000 2.014 117 C HN 1.096 nan 8.230 nan 0.000 0.439 118 L N 7.766 128.868 121.223 -0.201 0.000 2.290 118 L HA 0.641 5.062 4.340 0.135 0.000 0.284 118 L C -0.383 176.414 176.870 -0.122 0.000 1.078 118 L CA 0.152 54.906 54.840 -0.144 0.000 0.815 118 L CB 0.684 42.696 42.059 -0.078 0.000 1.162 118 L HN 0.627 nan 8.230 nan 0.000 0.435 119 I N 5.321 125.861 120.570 -0.051 0.000 2.328 119 I HA 0.322 4.574 4.170 0.135 0.000 0.287 119 I C -0.359 175.918 176.117 0.267 0.000 1.012 119 I CA -0.371 60.982 61.300 0.088 0.000 1.195 119 I CB 0.717 38.774 38.000 0.096 0.000 1.350 119 I HN 0.665 nan 8.210 nan 0.000 0.464 120 N N 6.073 124.928 118.700 0.257 0.000 2.430 120 N HA 0.487 5.308 4.740 0.135 0.000 0.292 120 N C -0.593 175.066 175.510 0.248 0.000 1.051 120 N CA -0.888 52.286 53.050 0.206 0.000 0.917 120 N CB 1.652 40.221 38.487 0.137 0.000 1.164 120 N HN 0.496 nan 8.380 nan 0.000 0.484 121 R N 2.572 123.068 120.500 -0.008 0.000 2.439 121 R HA 0.294 4.716 4.340 0.135 0.000 0.310 121 R C -1.562 174.562 176.300 -0.293 0.000 0.955 121 R CA -0.561 55.411 56.100 -0.212 0.000 0.853 121 R CB 0.561 30.450 30.300 -0.685 0.000 1.171 121 R HN 0.542 nan 8.270 nan 0.000 0.449 122 Y N 2.618 122.795 120.300 -0.205 0.000 2.342 122 Y HA 0.448 5.078 4.550 0.133 0.000 0.338 122 Y C 0.578 176.375 175.900 -0.172 0.000 0.965 122 Y CA -0.461 57.557 58.100 -0.137 0.000 1.159 122 Y CB 1.866 40.275 38.460 -0.084 0.000 1.157 122 Y HN 0.670 nan 8.280 nan 0.000 0.486 123 A N 5.238 128.047 122.820 -0.019 0.000 2.287 123 A HA 0.608 5.009 4.320 0.135 0.000 0.273 123 A C -2.556 175.043 177.584 0.024 0.000 1.091 123 A CA -1.933 50.087 52.037 -0.027 0.000 0.817 123 A CB -0.062 18.914 19.000 -0.040 0.000 1.069 123 A HN 0.501 nan 8.150 nan 0.000 0.492 124 P HA 0.179 nan 4.420 nan 0.000 0.260 124 P C 0.975 178.296 177.300 0.035 0.000 1.172 124 P CA 2.236 65.351 63.100 0.026 0.000 0.760 124 P CB 0.377 32.088 31.700 0.019 0.000 0.773 125 G N 2.154 110.982 108.800 0.047 0.000 2.234 125 G HA2 -0.205 3.837 3.960 0.135 0.000 0.235 125 G HA3 -0.205 3.837 3.960 0.135 0.000 0.235 125 G C 0.458 175.399 174.900 0.068 0.000 0.997 125 G CA -0.021 45.108 45.100 0.047 0.000 0.623 125 G HN 0.848 nan 8.290 nan 0.000 0.514 126 A N 0.675 123.553 122.820 0.097 0.000 2.462 126 A HA 0.605 5.006 4.320 0.135 0.000 0.243 126 A C 0.566 178.291 177.584 0.236 0.000 1.076 126 A CA 1.334 53.444 52.037 0.122 0.000 0.773 126 A CB 0.238 19.284 19.000 0.076 0.000 1.010 126 A HN 1.410 nan 8.150 nan 0.000 0.493 127 K N 0.402 120.910 120.400 0.180 0.000 2.466 127 K HA 0.812 5.213 4.320 0.135 0.000 0.260 127 K C -1.918 174.808 176.600 0.209 0.000 1.011 127 K CA -0.911 55.508 56.287 0.220 0.000 0.871 127 K CB 1.452 34.020 32.500 0.114 0.000 1.404 127 K HN 0.413 nan 8.250 nan 0.000 0.450 128 L N 1.707 123.075 121.223 0.241 0.000 2.457 128 L HA 0.358 4.779 4.340 0.135 0.000 0.266 128 L C -1.215 175.753 176.870 0.163 0.000 0.979 128 L CA -0.295 54.653 54.840 0.180 0.000 0.857 128 L CB 1.185 43.403 42.059 0.266 0.000 1.213 128 L HN 0.886 nan 8.230 nan 0.000 0.418 129 C N 3.732 123.097 119.300 0.108 0.000 2.679 129 C HA 0.216 4.758 4.460 0.135 0.000 0.417 129 C C 1.011 176.088 174.990 0.144 0.000 1.302 129 C CA -0.891 58.181 59.018 0.089 0.000 1.973 129 C CB -0.171 27.602 27.740 0.056 0.000 2.715 129 C HN 0.657 nan 8.230 nan 0.000 0.628 130 L N 5.652 126.908 121.223 0.054 0.000 2.706 130 L HA 0.014 4.435 4.340 0.135 0.000 0.282 130 L C 0.819 177.786 176.870 0.160 0.000 1.219 130 L CA 1.089 55.939 54.840 0.017 0.000 0.935 130 L CB -0.370 41.660 42.059 -0.048 0.000 1.204 130 L HN 0.841 nan 8.230 nan 0.000 0.491 131 H N 2.534 121.565 119.070 -0.064 0.000 2.990 131 H HA 0.465 5.102 4.556 0.135 0.000 0.343 131 H C -1.461 173.634 175.328 -0.388 0.000 1.270 131 H CA -1.189 54.799 56.048 -0.100 0.000 1.118 131 H CB 1.320 30.995 29.762 -0.145 0.000 1.861 131 H HN 0.488 nan 8.280 nan 0.000 0.544 132 Q N 0.620 120.232 119.800 -0.313 0.000 2.274 132 Q HA 0.263 4.684 4.340 0.135 0.000 0.260 132 Q C -1.154 174.917 176.000 0.120 0.000 0.974 132 Q CA -0.945 54.698 55.803 -0.266 0.000 0.876 132 Q CB 1.713 30.224 28.738 -0.378 0.000 1.297 132 Q HN 0.448 nan 8.270 nan 0.000 0.446 133 D N 2.192 122.773 120.400 0.301 0.000 2.339 133 D HA 0.100 4.822 4.640 0.135 0.000 0.241 133 D C 0.257 176.690 176.300 0.222 0.000 1.183 133 D CA 0.103 54.285 54.000 0.302 0.000 0.859 133 D CB 0.538 41.550 40.800 0.352 0.000 1.067 133 D HN 0.479 nan 8.370 nan 0.000 0.484 134 K N 0.323 120.861 120.400 0.230 0.000 2.603 134 K HA 0.148 4.549 4.320 0.135 0.000 0.202 134 K C -0.262 176.491 176.600 0.256 0.000 1.279 134 K CA -0.407 56.001 56.287 0.202 0.000 1.056 134 K CB 0.636 33.228 32.500 0.154 0.000 1.062 134 K HN -0.080 nan 8.250 nan 0.000 0.606 135 D N 2.053 122.677 120.400 0.373 0.000 2.349 135 D HA -0.003 4.719 4.640 0.135 0.000 0.224 135 D C -0.613 175.952 176.300 0.442 0.000 1.029 135 D CA 0.655 54.934 54.000 0.464 0.000 0.879 135 D CB 0.343 41.509 40.800 0.610 0.000 0.906 135 D HN 0.366 nan 8.370 nan 0.000 0.528 136 E N 0.906 121.271 120.200 0.275 0.000 2.197 136 E HA 0.171 4.603 4.350 0.135 0.000 0.281 136 E C -1.440 175.213 176.600 0.088 0.000 0.995 136 E CA -1.642 54.818 56.400 0.100 0.000 0.808 136 E CB 1.397 31.103 29.700 0.010 0.000 1.093 136 E HN -0.081 nan 8.360 nan 0.000 0.394 137 P HA -0.067 nan 4.420 nan 0.000 0.224 137 P C -0.251 177.075 177.300 0.043 0.000 1.157 137 P CA 0.710 63.845 63.100 0.060 0.000 0.799 137 P CB 0.393 32.125 31.700 0.053 0.000 0.809 138 D N 0.271 120.688 120.400 0.029 0.000 2.479 138 D HA 0.135 4.856 4.640 0.135 0.000 0.218 138 D C 0.858 177.171 176.300 0.020 0.000 1.131 138 D CA -0.421 53.594 54.000 0.026 0.000 0.916 138 D CB 0.315 41.129 40.800 0.024 0.000 1.022 138 D HN -0.214 nan 8.370 nan 0.000 0.515 139 L N 3.250 124.487 121.223 0.024 0.000 2.478 139 L HA 0.099 4.520 4.340 0.135 0.000 0.223 139 L C 2.303 179.171 176.870 -0.004 0.000 1.140 139 L CA 0.638 55.486 54.840 0.014 0.000 0.842 139 L CB -0.209 41.869 42.059 0.032 0.000 0.953 139 L HN 0.257 nan 8.230 nan 0.000 0.452 140 R N 0.007 120.513 120.500 0.010 0.000 2.152 140 R HA 0.005 4.426 4.340 0.135 0.000 0.232 140 R C 1.029 177.321 176.300 -0.014 0.000 1.117 140 R CA 0.809 56.918 56.100 0.016 0.000 0.981 140 R CB -0.396 29.925 30.300 0.035 0.000 0.870 140 R HN 0.309 nan 8.270 nan 0.000 0.451 141 A N 2.704 125.502 122.820 -0.035 0.000 2.366 141 A HA 0.306 4.707 4.320 0.135 0.000 0.272 141 A C -2.092 175.264 177.584 -0.380 0.000 1.135 141 A CA -1.591 50.390 52.037 -0.093 0.000 0.804 141 A CB 0.186 19.241 19.000 0.090 0.000 1.064 141 A HN -0.020 nan 8.150 nan 0.000 0.499 142 P HA 0.378 nan 4.420 nan 0.000 0.275 142 P C -0.707 175.906 177.300 -1.146 0.000 1.266 142 P CA -0.192 62.221 63.100 -1.144 0.000 0.793 142 P CB 0.743 31.388 31.700 -1.758 0.000 1.074 143 I N -0.014 119.879 120.570 -1.129 0.000 2.378 143 I HA 0.265 4.516 4.170 0.135 0.000 0.291 143 I C -0.199 175.341 176.117 -0.962 0.000 0.992 143 I CA -0.972 59.704 61.300 -1.040 0.000 1.154 143 I CB 1.859 39.017 38.000 -1.404 0.000 1.315 143 I HN -0.046 nan 8.210 nan 0.000 0.448 144 V N 4.933 124.538 119.914 -0.515 0.000 2.417 144 V HA 0.387 4.588 4.120 0.135 0.000 0.291 144 V C -0.114 175.921 176.094 -0.098 0.000 1.024 144 V CA -0.368 61.765 62.300 -0.278 0.000 0.861 144 V CB 1.659 33.426 31.823 -0.093 0.000 0.985 144 V HN 0.745 nan 8.190 nan 0.000 0.436 145 S N 4.467 120.079 115.700 -0.147 0.000 2.707 145 S HA 0.640 5.191 4.470 0.135 0.000 0.312 145 S C -0.864 173.697 174.600 -0.064 0.000 1.116 145 S CA -0.436 57.712 58.200 -0.085 0.000 1.078 145 S CB 1.141 64.300 63.200 -0.067 0.000 0.997 145 S HN 0.455 nan 8.310 nan 0.000 0.477 146 V N 4.571 124.472 119.914 -0.020 0.000 2.394 146 V HA 0.509 4.710 4.120 0.135 0.000 0.282 146 V C 0.261 176.325 176.094 -0.051 0.000 1.031 146 V CA -0.617 61.665 62.300 -0.029 0.000 0.881 146 V CB 1.656 33.484 31.823 0.009 0.000 0.982 146 V HN 0.848 nan 8.190 nan 0.000 0.451 147 S N 5.850 121.508 115.700 -0.070 0.000 2.480 147 S HA 0.780 5.331 4.470 0.135 0.000 0.286 147 S C -0.493 174.066 174.600 -0.068 0.000 1.180 147 S CA -0.443 57.718 58.200 -0.065 0.000 1.075 147 S CB 0.746 63.895 63.200 -0.084 0.000 0.996 147 S HN 0.512 nan 8.310 nan 0.000 0.487 148 L N 2.261 123.482 121.223 -0.004 0.000 2.431 148 L HA 0.742 5.163 4.340 0.135 0.000 0.266 148 L C 0.704 177.600 176.870 0.043 0.000 0.978 148 L CA -0.445 54.434 54.840 0.065 0.000 0.822 148 L CB 1.791 43.927 42.059 0.129 0.000 1.310 148 L HN 0.920 nan 8.230 nan 0.000 0.409 149 G N 2.085 110.853 108.800 -0.053 0.000 2.496 149 G HA2 -0.219 3.822 3.960 0.135 0.000 0.243 149 G HA3 -0.219 3.822 3.960 0.135 0.000 0.243 149 G C -0.402 174.257 174.900 -0.401 0.000 1.176 149 G CA -0.578 44.178 45.100 -0.574 0.000 0.940 149 G HN 0.484 nan 8.290 nan 0.000 0.573 150 L N 3.564 124.658 121.223 -0.215 0.000 2.483 150 L HA 0.312 4.733 4.340 0.135 0.000 0.276 150 L C -1.210 175.624 176.870 -0.060 0.000 1.213 150 L CA -1.179 53.613 54.840 -0.080 0.000 0.843 150 L CB 0.411 42.431 42.059 -0.065 0.000 1.107 150 L HN 0.479 nan 8.230 nan 0.000 0.487 151 P HA 0.271 nan 4.420 nan 0.000 0.274 151 P C -1.242 176.032 177.300 -0.043 0.000 1.231 151 P CA -0.349 62.745 63.100 -0.010 0.000 0.790 151 P CB 1.419 33.135 31.700 0.027 0.000 0.951 152 A N 2.641 125.428 122.820 -0.053 0.000 2.539 152 A HA 0.639 5.041 4.320 0.135 0.000 0.296 152 A C -0.582 177.002 177.584 -0.001 0.000 1.073 152 A CA -0.886 51.112 52.037 -0.065 0.000 0.700 152 A CB 0.961 19.855 19.000 -0.178 0.000 1.296 152 A HN 0.434 nan 8.150 nan 0.000 0.405 153 I N 1.739 122.320 120.570 0.017 0.000 2.337 153 I HA 0.209 4.460 4.170 0.135 0.000 0.291 153 I C -0.671 175.514 176.117 0.114 0.000 1.046 153 I CA 0.041 61.375 61.300 0.057 0.000 1.324 153 I CB 0.454 38.471 38.000 0.029 0.000 1.409 153 I HN 0.589 nan 8.210 nan 0.000 0.494 154 F N 6.869 126.807 119.950 -0.020 0.000 2.411 154 F HA 0.350 4.959 4.527 0.137 0.000 0.350 154 F C 0.079 175.895 175.800 0.026 0.000 1.114 154 F CA -0.360 57.641 58.000 0.001 0.000 1.135 154 F CB 0.732 39.724 39.000 -0.013 0.000 1.120 154 F HN 0.417 nan 8.300 nan 0.000 0.495 155 Q N 5.890 125.390 119.800 -0.501 0.000 2.257 155 Q HA 0.380 4.801 4.340 0.135 0.000 0.255 155 Q C -1.624 173.977 176.000 -0.665 0.000 0.920 155 Q CA -0.485 55.064 55.803 -0.424 0.000 0.927 155 Q CB 2.072 30.652 28.738 -0.263 0.000 1.229 155 Q HN 0.651 nan 8.270 nan 0.000 0.433 156 F N 1.379 121.007 119.950 -0.536 0.000 2.579 156 F HA 0.585 5.193 4.527 0.136 0.000 0.325 156 F C 0.006 175.672 175.800 -0.223 0.000 1.162 156 F CA -0.397 57.343 58.000 -0.432 0.000 0.946 156 F CB 1.207 40.022 39.000 -0.308 0.000 1.211 156 F HN 0.596 nan 8.300 nan 0.000 0.447 157 G N 2.418 110.871 108.800 -0.578 0.000 3.410 157 G HA2 0.654 4.695 3.960 0.135 0.000 0.189 157 G HA3 0.654 4.695 3.960 0.135 0.000 0.189 157 G C -0.149 174.313 174.900 -0.730 0.000 1.404 157 G CA -0.066 44.755 45.100 -0.465 0.000 0.898 157 G HN 0.962 nan 8.290 nan 0.000 0.650 158 G N -1.746 106.596 108.800 -0.763 0.000 3.166 158 G HA2 0.430 4.472 3.960 0.135 0.000 0.267 158 G HA3 0.430 4.472 3.960 0.135 0.000 0.267 158 G C 0.462 174.879 174.900 -0.804 0.000 1.256 158 G CA -0.513 43.779 45.100 -1.345 0.000 0.859 158 G HN 0.367 nan 8.290 nan 0.000 0.590 159 L N -0.316 120.572 121.223 -0.558 0.000 2.291 159 L HA 0.194 4.615 4.340 0.135 0.000 0.214 159 L C 1.070 178.009 176.870 0.115 0.000 1.120 159 L CA 0.931 55.737 54.840 -0.056 0.000 0.799 159 L CB -0.156 41.928 42.059 0.042 0.000 0.925 159 L HN 0.181 nan 8.230 nan 0.000 0.446 160 K N -0.755 119.641 120.400 -0.007 0.000 2.156 160 K HA 0.226 4.628 4.320 0.135 0.000 0.250 160 K C 0.718 177.127 176.600 -0.318 0.000 0.955 160 K CA -0.819 55.445 56.287 -0.039 0.000 0.855 160 K CB 1.887 34.330 32.500 -0.096 0.000 1.101 160 K HN -0.217 nan 8.250 nan 0.000 0.434 161 R N 1.330 121.443 120.500 -0.645 0.000 2.105 161 R HA -0.109 4.313 4.340 0.135 0.000 0.239 161 R C 0.475 176.466 176.300 -0.515 0.000 1.135 161 R CA 1.664 57.158 56.100 -1.011 0.000 0.967 161 R CB -0.083 29.756 30.300 -0.770 0.000 0.861 161 R HN 0.560 nan 8.270 nan 0.000 0.442 162 N N 1.130 119.635 118.700 -0.325 0.000 2.398 162 N HA -0.014 4.808 4.740 0.135 0.000 0.188 162 N C -0.585 174.807 175.510 -0.196 0.000 1.122 162 N CA 0.199 53.115 53.050 -0.223 0.000 0.866 162 N CB -0.016 38.375 38.487 -0.159 0.000 0.970 162 N HN 0.110 nan 8.380 nan 0.000 0.462 163 D N 2.261 122.524 120.400 -0.228 0.000 2.455 163 D HA 0.073 4.794 4.640 0.135 0.000 0.241 163 D C -1.939 174.240 176.300 -0.201 0.000 1.138 163 D CA -0.903 52.969 54.000 -0.212 0.000 0.877 163 D CB 0.572 41.210 40.800 -0.270 0.000 1.187 163 D HN 0.144 nan 8.370 nan 0.000 0.451 164 P HA 0.012 nan 4.420 nan 0.000 0.265 164 P C -0.311 176.906 177.300 -0.138 0.000 1.187 164 P CA 0.093 63.117 63.100 -0.126 0.000 0.766 164 P CB 0.613 32.259 31.700 -0.090 0.000 0.820 165 L N 2.963 124.114 121.223 -0.120 0.000 2.307 165 L HA 0.352 4.774 4.340 0.135 0.000 0.282 165 L C 1.033 177.866 176.870 -0.061 0.000 1.051 165 L CA -0.697 54.073 54.840 -0.117 0.000 0.804 165 L CB 0.811 42.793 42.059 -0.129 0.000 1.197 165 L HN 0.217 nan 8.230 nan 0.000 0.431 166 K N 3.329 123.715 120.400 -0.023 0.000 2.234 166 K HA 0.432 4.833 4.320 0.135 0.000 0.282 166 K C -0.587 176.015 176.600 0.004 0.000 1.039 166 K CA -0.542 55.757 56.287 0.020 0.000 0.928 166 K CB 1.192 33.744 32.500 0.086 0.000 1.039 166 K HN 0.455 nan 8.250 nan 0.000 0.470 167 R N 3.313 123.817 120.500 0.008 0.000 2.310 167 R HA 0.396 4.818 4.340 0.135 0.000 0.324 167 R C -0.838 175.490 176.300 0.046 0.000 0.955 167 R CA -0.489 55.618 56.100 0.011 0.000 0.830 167 R CB 0.702 31.000 30.300 -0.004 0.000 1.154 167 R HN 0.370 nan 8.270 nan 0.000 0.458 168 L N 4.149 125.427 121.223 0.091 0.000 2.381 168 L HA 0.401 4.823 4.340 0.135 0.000 0.274 168 L C -0.665 176.269 176.870 0.107 0.000 0.988 168 L CA -1.140 53.762 54.840 0.104 0.000 0.824 168 L CB 1.845 43.987 42.059 0.139 0.000 1.263 168 L HN 0.351 nan 8.230 nan 0.000 0.410 169 L N 4.490 125.751 121.223 0.063 0.000 2.462 169 L HA 0.244 4.665 4.340 0.135 0.000 0.272 169 L C -0.585 176.307 176.870 0.036 0.000 1.166 169 L CA 0.587 55.455 54.840 0.048 0.000 0.880 169 L CB 0.257 42.336 42.059 0.034 0.000 1.142 169 L HN 0.430 nan 8.230 nan 0.000 0.473 170 L N 5.902 127.137 121.223 0.021 0.000 2.287 170 L HA 0.473 4.894 4.340 0.135 0.000 0.287 170 L C 0.060 176.926 176.870 -0.006 0.000 1.022 170 L CA -0.461 54.367 54.840 -0.019 0.000 0.814 170 L CB 1.221 43.231 42.059 -0.082 0.000 1.217 170 L HN 0.653 nan 8.230 nan 0.000 0.420 171 E N 1.057 121.269 120.200 0.021 0.000 2.243 171 E HA 0.218 4.649 4.350 0.135 0.000 0.260 171 E C -0.381 176.276 176.600 0.095 0.000 0.985 171 E CA -0.900 55.543 56.400 0.071 0.000 0.858 171 E CB 1.400 31.162 29.700 0.102 0.000 1.210 171 E HN 0.452 nan 8.360 nan 0.000 0.411 172 H N 0.462 119.562 119.070 0.050 0.000 3.216 172 H HA -0.110 4.545 4.556 0.164 0.000 0.283 172 H C 0.785 176.204 175.328 0.153 0.000 0.921 172 H CA 1.838 57.907 56.048 0.034 0.000 1.419 172 H CB -0.057 29.735 29.762 0.049 0.000 1.460 172 H HN 0.831 nan 8.280 nan 0.000 0.553 173 G N 4.556 113.167 108.800 -0.316 0.000 2.213 173 G HA2 -0.244 3.798 3.960 0.135 0.000 0.236 173 G HA3 -0.244 3.798 3.960 0.135 0.000 0.236 173 G C -0.058 174.841 174.900 -0.003 0.000 0.991 173 G CA 0.131 45.127 45.100 -0.173 0.000 0.629 173 G HN 0.647 nan 8.290 nan 0.000 0.517 174 D N 0.469 120.867 120.400 -0.002 0.000 2.424 174 D HA 0.471 5.192 4.640 0.135 0.000 0.244 174 D C 0.353 176.633 176.300 -0.034 0.000 1.134 174 D CA 0.351 54.351 54.000 -0.001 0.000 0.881 174 D CB 1.764 42.547 40.800 -0.028 0.000 1.191 174 D HN 0.234 nan 8.370 nan 0.000 0.445 175 V N 2.674 122.567 119.914 -0.035 0.000 2.487 175 V HA 0.342 4.543 4.120 0.135 0.000 0.298 175 V C -0.049 175.958 176.094 -0.144 0.000 1.028 175 V CA -0.819 61.427 62.300 -0.091 0.000 0.860 175 V CB 2.093 33.853 31.823 -0.105 0.000 0.991 175 V HN 0.234 nan 8.190 nan 0.000 0.427 176 V N 5.354 125.169 119.914 -0.164 0.000 2.459 176 V HA 0.608 4.809 4.120 0.135 0.000 0.295 176 V C -0.367 175.666 176.094 -0.102 0.000 1.029 176 V CA -0.589 61.622 62.300 -0.147 0.000 0.874 176 V CB 1.943 33.614 31.823 -0.253 0.000 0.985 176 V HN 0.601 nan 8.190 nan 0.000 0.438 177 V N 4.575 124.435 119.914 -0.089 0.000 2.531 177 V HA 0.625 4.826 4.120 0.135 0.000 0.301 177 V C -0.812 175.276 176.094 -0.011 0.000 1.034 177 V CA -0.606 61.577 62.300 -0.195 0.000 0.865 177 V CB 1.623 33.308 31.823 -0.231 0.000 0.995 177 V HN 1.050 nan 8.190 nan 0.000 0.424 178 W N 3.092 124.207 121.300 -0.310 0.000 2.962 178 W HA 0.991 5.731 4.660 0.133 0.000 0.341 178 W C -0.035 176.268 176.519 -0.360 0.000 1.155 178 W CA -0.457 56.749 57.345 -0.231 0.000 1.165 178 W CB 1.819 31.247 29.460 -0.053 0.000 1.435 178 W HN 0.928 nan 8.180 nan 0.000 0.546 179 G N -0.194 108.555 108.800 -0.084 0.000 2.342 179 G HA2 0.540 4.581 3.960 0.135 0.000 0.297 179 G HA3 0.540 4.581 3.960 0.135 0.000 0.297 179 G C 0.204 175.123 174.900 0.032 0.000 1.313 179 G CA 0.047 45.017 45.100 -0.216 0.000 0.830 179 G HN 1.941 nan 8.290 nan 0.000 0.506 180 G N -0.042 108.788 108.800 0.050 0.000 2.629 180 G HA2 -0.345 3.696 3.960 0.135 0.000 0.313 180 G HA3 -0.345 3.696 3.960 0.135 0.000 0.313 180 G C 1.125 176.018 174.900 -0.011 0.000 1.217 180 G CA 1.376 46.513 45.100 0.061 0.000 0.994 180 G HN 1.038 nan 8.290 nan 0.000 0.549 181 E N 0.813 120.994 120.200 -0.033 0.000 2.153 181 E HA -0.043 4.388 4.350 0.135 0.000 0.194 181 E C 2.740 179.119 176.600 -0.368 0.000 0.988 181 E CA 1.596 57.944 56.400 -0.087 0.000 0.811 181 E CB -0.180 29.503 29.700 -0.028 0.000 0.746 181 E HN 0.578 nan 8.360 nan 0.000 0.466 182 S N 0.177 115.566 115.700 -0.519 0.000 2.556 182 S HA 0.111 4.662 4.470 0.135 0.000 0.216 182 S C 1.519 175.869 174.600 -0.416 0.000 0.970 182 S CA -0.247 57.229 58.200 -1.207 0.000 0.912 182 S CB 0.390 63.231 63.200 -0.598 0.000 0.790 182 S HN -0.017 nan 8.310 nan 0.000 0.504 183 R N 2.132 122.572 120.500 -0.099 0.000 2.096 183 R HA 0.087 4.508 4.340 0.135 0.000 0.240 183 R C 1.372 177.809 176.300 0.228 0.000 1.139 183 R CA 1.680 57.846 56.100 0.111 0.000 0.952 183 R CB -1.039 29.262 30.300 0.003 0.000 0.854 183 R HN 0.562 nan 8.270 nan 0.000 0.436 184 L N 0.440 121.757 121.223 0.157 0.000 2.685 184 L HA 0.257 4.679 4.340 0.135 0.000 0.233 184 L C -0.311 176.688 176.870 0.214 0.000 1.173 184 L CA -0.772 54.175 54.840 0.178 0.000 0.961 184 L CB -0.081 42.052 42.059 0.124 0.000 1.217 184 L HN -0.037 nan 8.230 nan 0.000 0.478 185 F N -0.124 119.775 119.950 -0.086 0.000 2.529 185 F HA 0.115 4.723 4.527 0.135 0.000 0.365 185 F C 0.725 176.313 175.800 -0.353 0.000 1.102 185 F CA -0.938 56.870 58.000 -0.319 0.000 1.271 185 F CB -0.158 38.433 39.000 -0.681 0.000 1.120 185 F HN -0.114 nan 8.300 nan 0.000 0.579 186 Y N 3.665 123.817 120.300 -0.246 0.000 2.597 186 Y HA 0.173 4.804 4.550 0.135 0.000 0.336 186 Y C 0.908 176.539 175.900 -0.448 0.000 1.216 186 Y CA 0.574 58.478 58.100 -0.327 0.000 1.463 186 Y CB 0.179 38.453 38.460 -0.309 0.000 1.303 186 Y HN 0.497 nan 8.280 nan 0.000 0.576 187 H N 0.044 118.885 119.070 -0.382 0.000 3.042 187 H HA 0.800 5.437 4.556 0.135 0.000 0.346 187 H C -0.860 174.228 175.328 -0.400 0.000 1.294 187 H CA -1.031 54.710 56.048 -0.512 0.000 1.141 187 H CB 1.509 30.960 29.762 -0.519 0.000 1.872 187 H HN 0.800 nan 8.280 nan 0.000 0.541 188 G N 0.371 108.992 108.800 -0.299 0.000 2.550 188 G HA2 0.437 4.478 3.960 0.135 0.000 0.293 188 G HA3 0.437 4.478 3.960 0.135 0.000 0.293 188 G C -1.891 173.040 174.900 0.051 0.000 1.402 188 G CA -0.778 44.297 45.100 -0.042 0.000 0.784 188 G HN 0.454 nan 8.290 nan 0.000 0.482 189 I N 0.947 121.615 120.570 0.163 0.000 2.466 189 I HA 0.329 4.580 4.170 0.135 0.000 0.289 189 I C 0.097 176.273 176.117 0.099 0.000 1.026 189 I CA -0.503 60.886 61.300 0.148 0.000 1.078 189 I CB 1.582 39.674 38.000 0.154 0.000 1.249 189 I HN 0.549 nan 8.210 nan 0.000 0.429 190 Q N 6.057 125.886 119.800 0.048 0.000 2.354 190 Q HA 0.265 4.686 4.340 0.135 0.000 0.244 190 Q C -2.180 173.848 176.000 0.047 0.000 0.969 190 Q CA -1.539 54.286 55.803 0.036 0.000 0.885 190 Q CB 0.360 29.106 28.738 0.014 0.000 1.241 190 Q HN 0.282 nan 8.270 nan 0.000 0.461 191 P HA -0.138 nan 4.420 nan 0.000 0.255 191 P C -0.812 176.514 177.300 0.043 0.000 1.161 191 P CA 0.229 63.364 63.100 0.060 0.000 0.768 191 P CB 0.163 31.887 31.700 0.040 0.000 0.746 192 L N 5.206 126.463 121.223 0.058 0.000 2.513 192 L HA 0.025 4.446 4.340 0.135 0.000 0.272 192 L C 0.662 177.545 176.870 0.021 0.000 1.187 192 L CA 0.567 55.420 54.840 0.023 0.000 0.895 192 L CB -0.048 42.034 42.059 0.038 0.000 1.147 192 L HN 0.183 nan 8.230 nan 0.000 0.483 193 K N 4.709 125.116 120.400 0.011 0.000 2.270 193 K HA 0.384 4.785 4.320 0.135 0.000 0.276 193 K C -0.012 176.599 176.600 0.019 0.000 1.023 193 K CA -0.055 56.242 56.287 0.017 0.000 0.955 193 K CB 0.779 33.288 32.500 0.016 0.000 0.975 193 K HN 0.740 nan 8.250 nan 0.000 0.471 194 A N 1.381 124.216 122.820 0.025 0.000 2.425 194 A HA 0.589 4.990 4.320 0.135 0.000 0.242 194 A C 0.677 178.289 177.584 0.046 0.000 1.077 194 A CA 0.771 52.827 52.037 0.032 0.000 0.781 194 A CB 0.219 19.239 19.000 0.033 0.000 1.020 194 A HN 0.772 nan 8.150 nan 0.000 0.494 195 G N -1.080 107.759 108.800 0.065 0.000 2.335 195 G HA2 0.460 4.502 3.960 0.135 0.000 0.291 195 G HA3 0.460 4.502 3.960 0.135 0.000 0.291 195 G C -1.597 173.409 174.900 0.176 0.000 1.261 195 G CA -0.363 44.801 45.100 0.106 0.000 0.871 195 G HN 1.259 nan 8.290 nan 0.000 0.491 196 F N 0.934 120.900 119.950 0.026 0.000 2.540 196 F HA 0.784 5.285 4.527 -0.044 0.000 0.317 196 F C -0.697 175.139 175.800 0.061 0.000 1.104 196 F CA -0.712 57.306 58.000 0.029 0.000 0.913 196 F CB 2.209 41.211 39.000 0.004 0.000 1.170 196 F HN 0.620 nan 8.300 nan 0.000 0.450 197 H N 6.524 125.064 119.070 -0.884 0.000 2.759 197 H HA 0.343 4.999 4.556 0.167 0.000 0.354 197 H C -2.410 172.264 175.328 -1.089 0.000 1.074 197 H CA -2.010 53.600 56.048 -0.730 0.000 1.226 197 H CB 2.925 32.443 29.762 -0.407 0.000 1.648 197 H HN 0.328 nan 8.280 nan 0.000 0.529 198 P HA -0.061 nan 4.420 nan 0.000 0.221 198 P C 1.315 178.480 177.300 -0.224 0.000 1.145 198 P CA 0.970 63.798 63.100 -0.452 0.000 0.795 198 P CB 0.477 32.024 31.700 -0.255 0.000 0.775 199 L N -2.003 119.176 121.223 -0.074 0.000 2.408 199 L HA 0.089 4.510 4.340 0.135 0.000 0.215 199 L C 1.860 178.756 176.870 0.043 0.000 1.081 199 L CA 1.554 56.408 54.840 0.024 0.000 0.840 199 L CB -0.673 41.411 42.059 0.041 0.000 1.002 199 L HN 0.077 nan 8.230 nan 0.000 0.468 200 T N -4.458 110.100 114.554 0.006 0.000 3.003 200 T HA 0.218 4.649 4.350 0.135 0.000 0.261 200 T C 1.340 175.986 174.700 -0.089 0.000 1.003 200 T CA -0.190 61.907 62.100 -0.006 0.000 0.917 200 T CB 0.810 69.625 68.868 -0.087 0.000 1.084 200 T HN -0.013 nan 8.240 nan 0.000 0.522 201 I N 2.113 122.558 120.570 -0.208 0.000 4.773 201 I HA -0.328 3.924 4.170 0.135 0.000 0.042 201 I C 0.611 176.650 176.117 -0.131 0.000 0.630 201 I CA 2.502 63.679 61.300 -0.205 0.000 0.606 201 I CB -2.062 35.954 38.000 0.027 0.000 0.584 201 I HN 0.654 nan 8.210 nan 0.000 0.154 202 D N 0.794 121.153 120.400 -0.069 0.000 2.562 202 D HA 0.363 5.084 4.640 0.135 0.000 0.246 202 D C 0.254 176.500 176.300 -0.090 0.000 1.347 202 D CA 0.360 54.342 54.000 -0.030 0.000 0.800 202 D CB -0.269 40.544 40.800 0.022 0.000 1.111 202 D HN 0.720 nan 8.370 nan 0.000 0.508 203 C N -1.033 118.159 119.300 -0.179 0.000 3.213 203 C HA 0.840 5.381 4.460 0.135 0.000 0.319 203 C C -0.542 174.263 174.990 -0.308 0.000 1.386 203 C CA -1.196 57.665 59.018 -0.263 0.000 1.494 203 C CB 1.945 29.429 27.740 -0.427 0.000 1.905 203 C HN 0.234 nan 8.230 nan 0.000 0.456 204 R N 0.486 120.827 120.500 -0.266 0.000 2.514 204 R HA 0.626 5.048 4.340 0.135 0.000 0.301 204 R C -1.795 174.379 176.300 -0.210 0.000 0.962 204 R CA -0.319 55.655 56.100 -0.210 0.000 0.882 204 R CB 1.032 31.239 30.300 -0.155 0.000 1.143 204 R HN 0.861 nan 8.270 nan 0.000 0.452 205 Y N 1.937 122.259 120.300 0.037 0.000 2.420 205 Y HA 0.337 4.962 4.550 0.126 0.000 0.334 205 Y C 0.414 176.359 175.900 0.075 0.000 1.094 205 Y CA -0.676 57.472 58.100 0.079 0.000 1.126 205 Y CB 1.854 40.347 38.460 0.056 0.000 1.217 205 Y HN 0.519 nan 8.280 nan 0.000 0.462 206 N N 3.044 121.926 118.700 0.303 0.000 2.295 206 N HA 0.406 5.227 4.740 0.135 0.000 0.293 206 N C -2.091 173.453 175.510 0.057 0.000 1.040 206 N CA -0.426 52.717 53.050 0.155 0.000 0.840 206 N CB 1.348 39.958 38.487 0.205 0.000 1.468 206 N HN 0.672 nan 8.380 nan 0.000 0.478 207 L N 2.467 123.641 121.223 -0.082 0.000 2.287 207 L HA 0.408 4.829 4.340 0.135 0.000 0.287 207 L C -0.153 176.531 176.870 -0.311 0.000 1.022 207 L CA -0.518 54.142 54.840 -0.300 0.000 0.814 207 L CB 1.739 43.499 42.059 -0.497 0.000 1.217 207 L HN 0.431 nan 8.230 nan 0.000 0.420 208 T N 3.166 117.505 114.554 -0.359 0.000 2.842 208 T HA 0.498 4.929 4.350 0.135 0.000 0.308 208 T C -0.431 174.083 174.700 -0.310 0.000 1.041 208 T CA -0.303 61.654 62.100 -0.238 0.000 0.964 208 T CB 0.211 69.022 68.868 -0.096 0.000 0.972 208 T HN 0.082 nan 8.240 nan 0.000 0.460 209 F N 2.945 122.866 119.950 -0.049 0.000 2.404 209 F HA 0.641 5.248 4.527 0.133 0.000 0.345 209 F C 1.132 176.997 175.800 0.107 0.000 1.110 209 F CA -0.804 57.215 58.000 0.032 0.000 1.130 209 F CB 1.074 40.115 39.000 0.068 0.000 1.129 209 F HN 0.220 nan 8.300 nan 0.000 0.500 210 R N 1.105 121.777 120.500 0.285 0.000 2.799 210 R HA 0.356 4.777 4.340 0.135 0.000 0.270 210 R C -1.311 175.093 176.300 0.174 0.000 1.010 210 R CA -1.218 55.027 56.100 0.243 0.000 0.916 210 R CB 2.039 32.360 30.300 0.036 0.000 1.228 210 R HN 0.561 nan 8.270 nan 0.000 0.469 211 Q N 0.581 120.499 119.800 0.195 0.000 2.390 211 Q HA 0.328 4.749 4.340 0.135 0.000 0.249 211 Q C -0.126 175.826 176.000 -0.079 0.000 0.996 211 Q CA -0.179 55.656 55.803 0.053 0.000 0.899 211 Q CB 1.749 30.566 28.738 0.131 0.000 1.216 211 Q HN 0.760 nan 8.270 nan 0.000 0.465 212 A N 2.554 125.258 122.820 -0.193 0.000 2.229 212 A HA 0.343 4.744 4.320 0.135 0.000 0.211 212 A C 0.813 178.287 177.584 -0.183 0.000 1.193 212 A CA 0.543 52.346 52.037 -0.391 0.000 0.879 212 A CB 0.565 19.004 19.000 -0.936 0.000 0.911 212 A HN 0.669 nan 8.150 nan 0.000 0.492 213 G N 0.000 108.747 108.800 -0.088 0.000 5.446 213 G HA2 0.000 4.041 3.960 0.135 0.000 0.244 213 G HA3 0.000 4.041 3.960 0.135 0.000 0.244 213 G CA 0.000 45.079 45.100 -0.035 0.000 0.502 213 G HN 0.000 nan 8.290 nan 0.000 0.925