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 3f1b_1_A DATA FIRST_RESID 7 DATA SEQUENCE RLPRAVREQQ XLDAAVDVFS DRGFHETSXD AIAAKAEISK PXLYLYYGSK DATA SEQUENCE DELFAACIQR EGLRFVEALA PAGDPGLSPR EQLRRALEGF LGFVGKHRKS DATA SEQUENCE WXVLYRQAXX QQAFVGSVQS SRDRLIELTA HLLESSTKXX XXXQDFELIA DATA SEQUENCE IALVGAGEAV ADRVAGGEIE VDAAADLLES LAWRGLAGK 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.316 176.300 0.027 0.000 0.893 7 R CA 0.000 56.114 56.100 0.023 0.000 0.921 7 R CB 0.000 30.315 30.300 0.025 0.000 0.687 8 L N 1.131 122.368 121.223 0.023 0.000 3.162 8 L HA -0.182 4.158 4.340 0.001 0.000 0.673 8 L C -1.389 175.500 176.870 0.031 0.000 1.045 8 L CA 0.016 54.869 54.840 0.021 0.000 1.297 8 L CB -0.627 41.439 42.059 0.013 0.000 1.732 8 L HN 0.196 nan 8.230 nan 0.000 0.855 9 P HA 0.043 nan 4.420 nan 0.000 0.251 9 P C 1.108 178.437 177.300 0.049 0.000 1.289 9 P CA 0.243 63.368 63.100 0.041 0.000 0.676 9 P CB 0.246 31.965 31.700 0.032 0.000 1.294 10 R N 0.279 120.806 120.500 0.045 0.000 1.369 10 R HA 0.069 4.409 4.340 0.001 0.000 0.097 10 R C 2.074 178.404 176.300 0.050 0.000 0.565 10 R CA 1.898 58.031 56.100 0.054 0.000 1.907 10 R CB -1.840 28.486 30.300 0.044 0.000 0.513 10 R HN 0.340 nan 8.270 nan 0.000 0.743 11 A N 0.436 123.282 122.820 0.043 0.000 2.264 11 A HA 0.004 4.325 4.320 0.001 0.000 0.207 11 A C 2.038 179.636 177.584 0.024 0.000 1.196 11 A CA 1.125 53.186 52.037 0.040 0.000 0.778 11 A CB -0.731 18.294 19.000 0.042 0.000 0.779 11 A HN 0.307 nan 8.150 nan 0.000 0.483 12 V N -1.051 118.872 119.914 0.015 0.000 2.500 12 V HA -0.068 4.052 4.120 0.001 0.000 0.243 12 V C 2.449 178.530 176.094 -0.021 0.000 1.039 12 V CA 2.018 64.320 62.300 0.004 0.000 1.053 12 V CB -0.304 31.524 31.823 0.008 0.000 0.695 12 V HN 0.545 nan 8.190 nan 0.000 0.463 13 R N 0.557 121.029 120.500 -0.047 0.000 2.066 13 R HA -0.118 4.222 4.340 0.001 0.000 0.232 13 R C 2.117 178.321 176.300 -0.160 0.000 1.131 13 R CA 2.071 58.096 56.100 -0.124 0.000 0.955 13 R CB -0.840 29.348 30.300 -0.187 0.000 0.851 13 R HN 0.687 nan 8.270 nan 0.000 0.432 14 E N 0.380 120.506 120.200 -0.124 0.000 2.072 14 E HA -0.327 4.024 4.350 0.001 0.000 0.218 14 E C 1.819 178.427 176.600 0.013 0.000 1.051 14 E CA 2.443 58.831 56.400 -0.020 0.000 0.880 14 E CB -0.341 29.385 29.700 0.044 0.000 0.783 14 E HN 0.391 nan 8.360 nan 0.000 0.473 15 Q N 0.516 120.324 119.800 0.013 0.000 2.181 15 Q HA -0.183 4.157 4.340 0.001 0.000 0.205 15 Q C 0.560 176.563 176.000 0.005 0.000 0.980 15 Q CA 1.094 56.910 55.803 0.020 0.000 0.862 15 Q CB -0.045 28.709 28.738 0.026 0.000 0.905 15 Q HN 0.473 nan 8.270 nan 0.000 0.429 19 D N 1.538 121.942 120.400 0.007 0.000 2.144 19 D HA -0.080 4.561 4.640 0.001 0.000 0.199 19 D C 2.023 178.325 176.300 0.002 0.000 0.984 19 D CA 1.695 55.706 54.000 0.019 0.000 0.834 19 D CB 0.094 40.905 40.800 0.017 0.000 0.955 19 D HN 0.424 nan 8.370 nan 0.000 0.465 20 A N 0.577 123.381 122.820 -0.027 0.000 1.968 20 A HA 0.139 4.459 4.320 0.001 0.000 0.217 20 A C 2.232 179.761 177.584 -0.092 0.000 1.169 20 A CA 1.596 53.601 52.037 -0.053 0.000 0.638 20 A CB -0.404 18.557 19.000 -0.065 0.000 0.812 20 A HN 0.213 nan 8.150 nan 0.000 0.446 21 A N -0.495 122.267 122.820 -0.097 0.000 1.929 21 A HA 0.084 4.404 4.320 0.001 0.000 0.216 21 A C 2.187 179.774 177.584 0.005 0.000 1.176 21 A CA 1.524 53.461 52.037 -0.167 0.000 0.628 21 A CB -0.789 18.173 19.000 -0.062 0.000 0.816 21 A HN 0.297 nan 8.150 nan 0.000 0.444 22 V N 0.819 120.794 119.914 0.102 0.000 2.255 22 V HA -0.293 3.828 4.120 0.001 0.000 0.247 22 V C 2.211 178.384 176.094 0.132 0.000 1.051 22 V CA 2.416 64.819 62.300 0.172 0.000 1.018 22 V CB -0.976 30.919 31.823 0.120 0.000 0.641 22 V HN 0.529 nan 8.190 nan 0.000 0.445 23 D N 0.329 120.760 120.400 0.053 0.000 2.269 23 D HA -0.211 4.430 4.640 0.001 0.000 0.191 23 D C 2.063 178.369 176.300 0.011 0.000 1.007 23 D CA 2.119 56.134 54.000 0.024 0.000 0.855 23 D CB -0.908 39.884 40.800 -0.013 0.000 0.979 23 D HN 0.320 nan 8.370 nan 0.000 0.452 24 V N 0.217 120.085 119.914 -0.077 0.000 2.392 24 V HA -0.234 3.887 4.120 0.001 0.000 0.249 24 V C 2.277 178.326 176.094 -0.075 0.000 1.059 24 V CA 1.412 63.628 62.300 -0.141 0.000 1.051 24 V CB -0.655 30.997 31.823 -0.285 0.000 0.658 24 V HN 0.058 nan 8.190 nan 0.000 0.455 25 F N 1.564 121.546 119.950 0.055 0.000 2.146 25 F HA -0.142 4.386 4.527 0.001 0.000 0.298 25 F C 2.824 178.687 175.800 0.105 0.000 1.096 25 F CA 1.505 59.574 58.000 0.115 0.000 1.275 25 F CB -0.994 38.157 39.000 0.251 0.000 1.008 25 F HN 0.292 nan 8.300 nan 0.000 0.480 26 S N -0.886 114.980 115.700 0.277 0.000 2.387 26 S HA -0.168 4.302 4.470 0.001 0.000 0.226 26 S C 1.914 176.587 174.600 0.121 0.000 1.026 26 S CA 1.186 59.492 58.200 0.178 0.000 0.972 26 S CB -0.622 62.665 63.200 0.145 0.000 0.814 26 S HN 0.297 nan 8.310 nan 0.000 0.477 27 D N 1.735 122.189 120.400 0.090 0.000 2.104 27 D HA -0.070 4.571 4.640 0.001 0.000 0.194 27 D C 2.128 178.461 176.300 0.056 0.000 0.994 27 D CA 1.263 55.296 54.000 0.054 0.000 0.830 27 D CB -0.011 40.802 40.800 0.022 0.000 0.959 27 D HN 0.485 nan 8.370 nan 0.000 0.452 28 R N -1.422 119.118 120.500 0.065 0.000 2.469 28 R HA 0.382 4.723 4.340 0.001 0.000 0.250 28 R C 0.885 177.238 176.300 0.088 0.000 0.909 28 R CA 0.468 56.599 56.100 0.052 0.000 1.050 28 R CB 1.228 31.534 30.300 0.011 0.000 1.256 28 R HN 0.171 nan 8.270 nan 0.000 0.550 29 G N 1.417 110.306 108.800 0.149 0.000 2.758 29 G HA2 -0.327 3.633 3.960 0.001 0.000 0.686 29 G HA3 -0.327 3.633 3.960 0.001 0.000 0.686 29 G C 0.111 175.156 174.900 0.242 0.000 1.389 29 G CA -0.158 45.051 45.100 0.182 0.000 0.845 29 G HN 0.162 nan 8.290 nan 0.000 0.572 30 F N 0.291 120.274 119.950 0.056 0.000 2.069 30 F HA -0.140 4.387 4.527 0.001 0.000 0.298 30 F C 2.445 178.278 175.800 0.054 0.000 1.113 30 F CA 2.765 60.742 58.000 -0.038 0.000 1.214 30 F CB -0.147 38.529 39.000 -0.540 0.000 0.978 30 F HN 0.731 nan 8.300 nan 0.000 0.474 31 H N -0.768 118.342 119.070 0.066 0.000 2.389 31 H HA -0.131 4.425 4.556 0.001 0.000 0.299 31 H C 1.586 176.854 175.328 -0.099 0.000 1.081 31 H CA 1.818 57.852 56.048 -0.023 0.000 1.345 31 H CB 0.087 29.899 29.762 0.084 0.000 1.393 31 H HN 0.321 nan 8.280 nan 0.000 0.520 32 E N 0.099 120.322 120.200 0.037 0.000 2.489 32 E HA 0.037 4.388 4.350 0.001 0.000 0.193 32 E C -0.114 176.442 176.600 -0.073 0.000 1.057 32 E CA -0.062 56.332 56.400 -0.010 0.000 0.866 32 E CB 0.374 30.093 29.700 0.032 0.000 0.916 32 E HN 0.104 nan 8.360 nan 0.000 0.500 33 T N 0.407 114.893 114.554 -0.114 0.000 2.869 33 T HA 0.341 4.691 4.350 0.001 0.000 0.295 33 T C -0.111 174.433 174.700 -0.261 0.000 0.987 33 T CA -0.113 61.865 62.100 -0.204 0.000 1.109 33 T CB 1.134 69.830 68.868 -0.288 0.000 0.932 33 T HN 0.206 nan 8.240 nan 0.000 0.518 37 A N 1.398 124.166 122.820 -0.088 0.000 1.898 37 A HA -0.017 4.304 4.320 0.001 0.000 0.216 37 A C 2.284 179.795 177.584 -0.121 0.000 1.181 37 A CA 1.351 53.329 52.037 -0.098 0.000 0.620 37 A CB -0.746 18.186 19.000 -0.114 0.000 0.819 37 A HN 0.318 nan 8.150 nan 0.000 0.442 38 I N -0.084 120.382 120.570 -0.174 0.000 2.127 38 I HA -0.324 3.847 4.170 0.001 0.000 0.241 38 I C 3.013 179.063 176.117 -0.113 0.000 1.075 38 I CA 1.197 62.385 61.300 -0.187 0.000 1.334 38 I CB -0.425 37.415 38.000 -0.267 0.000 1.040 38 I HN 0.356 nan 8.210 nan 0.000 0.405 39 A N 0.790 123.561 122.820 -0.081 0.000 1.892 39 A HA -0.266 4.055 4.320 0.001 0.000 0.218 39 A C 2.555 180.121 177.584 -0.029 0.000 1.188 39 A CA 2.279 54.295 52.037 -0.035 0.000 0.631 39 A CB -1.068 17.934 19.000 0.003 0.000 0.822 39 A HN 0.467 nan 8.150 nan 0.000 0.447 40 A N -0.603 122.197 122.820 -0.033 0.000 1.883 40 A HA -0.202 4.119 4.320 0.001 0.000 0.217 40 A C 2.157 179.721 177.584 -0.033 0.000 1.186 40 A CA 1.930 53.950 52.037 -0.028 0.000 0.624 40 A CB -0.441 18.542 19.000 -0.029 0.000 0.822 40 A HN 0.415 nan 8.150 nan 0.000 0.444 41 K N -0.463 119.908 120.400 -0.049 0.000 2.057 41 K HA -0.082 4.239 4.320 0.001 0.000 0.207 41 K C 2.057 178.632 176.600 -0.041 0.000 1.049 41 K CA 1.325 57.583 56.287 -0.048 0.000 0.931 41 K CB -0.497 31.963 32.500 -0.067 0.000 0.714 41 K HN 0.460 nan 8.250 nan 0.000 0.440 42 A N 1.087 123.880 122.820 -0.045 0.000 2.235 42 A HA -0.067 4.254 4.320 0.001 0.000 0.208 42 A C 0.090 177.658 177.584 -0.027 0.000 1.172 42 A CA 0.429 52.443 52.037 -0.038 0.000 0.786 42 A CB -0.329 18.643 19.000 -0.047 0.000 0.804 42 A HN 0.440 nan 8.150 nan 0.000 0.479 43 E N -1.931 118.256 120.200 -0.022 0.000 2.403 43 E HA -0.240 4.111 4.350 0.001 0.000 0.241 43 E C -0.385 176.212 176.600 -0.005 0.000 1.201 43 E CA 0.668 57.061 56.400 -0.012 0.000 0.721 43 E CB -1.699 27.995 29.700 -0.010 0.000 1.245 43 E HN 0.560 nan 8.360 nan 0.000 0.392 44 I N 0.033 120.601 120.570 -0.003 0.000 3.023 44 I HA 0.234 4.405 4.170 0.001 0.000 0.312 44 I C 0.442 176.575 176.117 0.027 0.000 1.056 44 I CA -0.593 60.713 61.300 0.010 0.000 1.033 44 I CB 1.826 39.826 38.000 -0.001 0.000 1.233 44 I HN 0.125 nan 8.210 nan 0.000 0.462 45 S N 3.171 118.899 115.700 0.047 0.000 2.603 45 S HA 0.217 4.688 4.470 0.001 0.000 0.268 45 S C 1.043 175.696 174.600 0.088 0.000 1.317 45 S CA -0.032 58.203 58.200 0.059 0.000 1.012 45 S CB 0.764 64.001 63.200 0.063 0.000 0.926 45 S HN 0.669 nan 8.310 nan 0.000 0.539 46 K N 1.872 122.333 120.400 0.101 0.000 2.025 46 K HA 0.087 4.407 4.320 0.001 0.000 0.207 46 K C -1.423 175.341 176.600 0.273 0.000 1.049 46 K CA 0.429 56.816 56.287 0.168 0.000 0.933 46 K CB -1.221 31.373 32.500 0.157 0.000 0.714 46 K HN 0.499 nan 8.250 nan 0.000 0.438 50 Y N 1.284 121.683 120.300 0.165 0.000 2.333 50 Y HA -0.102 4.449 4.550 0.001 0.000 0.290 50 Y C 2.327 178.267 175.900 0.067 0.000 1.144 50 Y CA 1.641 59.814 58.100 0.122 0.000 1.228 50 Y CB -0.005 38.499 38.460 0.075 0.000 0.985 50 Y HN 0.178 nan 8.280 nan 0.000 0.542 51 L N -1.784 119.547 121.223 0.181 0.000 2.465 51 L HA -0.187 4.154 4.340 0.001 0.000 0.224 51 L C 1.199 177.915 176.870 -0.256 0.000 1.145 51 L CA 1.137 55.959 54.840 -0.030 0.000 0.834 51 L CB -0.393 41.618 42.059 -0.080 0.000 0.944 51 L HN 0.306 nan 8.230 nan 0.000 0.451 52 Y N -3.064 117.164 120.300 -0.120 0.000 2.539 52 Y HA 0.016 4.566 4.550 0.001 0.000 0.284 52 Y C 1.749 177.230 175.900 -0.698 0.000 1.134 52 Y CA 0.531 58.383 58.100 -0.413 0.000 1.251 52 Y CB 0.169 38.351 38.460 -0.464 0.000 1.260 52 Y HN -0.080 nan 8.280 nan 0.000 0.528 53 Y N -1.958 118.428 120.300 0.144 0.000 2.576 53 Y HA 0.396 4.947 4.550 0.001 0.000 0.282 53 Y C 2.186 178.120 175.900 0.056 0.000 1.139 53 Y CA 0.522 58.665 58.100 0.071 0.000 1.265 53 Y CB -0.023 38.458 38.460 0.036 0.000 1.376 53 Y HN 0.052 nan 8.280 nan 0.000 0.511 54 G N -0.016 108.875 108.800 0.152 0.000 2.284 54 G HA2 -0.239 3.722 3.960 0.001 0.000 0.230 54 G HA3 -0.239 3.722 3.960 0.001 0.000 0.230 54 G C 0.267 175.356 174.900 0.315 0.000 1.021 54 G CA 0.352 45.621 45.100 0.282 0.000 0.619 54 G HN 0.823 nan 8.290 nan 0.000 0.510 55 S N -1.268 114.539 115.700 0.178 0.000 2.565 55 S HA 0.689 5.160 4.470 0.001 0.000 0.269 55 S C 0.530 175.200 174.600 0.116 0.000 1.153 55 S CA 0.435 58.741 58.200 0.177 0.000 0.835 55 S CB 1.899 65.217 63.200 0.196 0.000 1.122 55 S HN 0.341 nan 8.310 nan 0.000 0.462 56 K N 0.584 121.045 120.400 0.102 0.000 2.063 56 K HA -0.192 4.129 4.320 0.001 0.000 0.208 56 K C 1.127 177.917 176.600 0.316 0.000 1.048 56 K CA 2.516 58.868 56.287 0.108 0.000 0.928 56 K CB -0.544 31.925 32.500 -0.051 0.000 0.713 56 K HN 0.821 nan 8.250 nan 0.000 0.442 57 D N -0.449 120.167 120.400 0.360 0.000 2.213 57 D HA -0.151 4.490 4.640 0.001 0.000 0.205 57 D C 1.763 178.269 176.300 0.342 0.000 0.961 57 D CA 0.724 55.014 54.000 0.484 0.000 0.853 57 D CB -0.375 40.655 40.800 0.383 0.000 0.967 57 D HN 0.271 nan 8.370 nan 0.000 0.496 58 E N 0.716 121.073 120.200 0.260 0.000 2.077 58 E HA -0.110 4.241 4.350 0.001 0.000 0.193 58 E C 2.148 178.891 176.600 0.239 0.000 0.989 58 E CA 0.632 57.173 56.400 0.236 0.000 0.800 58 E CB -0.419 29.425 29.700 0.239 0.000 0.746 58 E HN 0.296 nan 8.360 nan 0.000 0.452 59 L N -0.383 120.954 121.223 0.191 0.000 2.083 59 L HA -0.127 4.214 4.340 0.001 0.000 0.209 59 L C 2.137 179.051 176.870 0.073 0.000 1.083 59 L CA 1.228 56.010 54.840 -0.097 0.000 0.752 59 L CB -0.271 41.723 42.059 -0.108 0.000 0.899 59 L HN 0.276 nan 8.230 nan 0.000 0.433 60 F N 0.491 120.508 119.950 0.111 0.000 2.171 60 F HA -0.189 4.339 4.527 0.001 0.000 0.300 60 F C 2.344 178.074 175.800 -0.116 0.000 1.090 60 F CA 1.356 59.287 58.000 -0.115 0.000 1.293 60 F CB -0.328 38.588 39.000 -0.139 0.000 1.013 60 F HN 0.079 nan 8.300 nan 0.000 0.486 61 A N 0.083 122.898 122.820 -0.007 0.000 1.930 61 A HA 0.040 4.361 4.320 0.001 0.000 0.217 61 A C 2.400 179.922 177.584 -0.103 0.000 1.175 61 A CA 1.452 53.433 52.037 -0.095 0.000 0.627 61 A CB -1.441 17.580 19.000 0.035 0.000 0.815 61 A HN 0.449 nan 8.150 nan 0.000 0.443 62 A N -1.014 121.789 122.820 -0.028 0.000 1.858 62 A HA -0.219 4.102 4.320 0.001 0.000 0.216 62 A C 2.369 179.912 177.584 -0.069 0.000 1.190 62 A CA 1.622 53.666 52.037 0.012 0.000 0.617 62 A CB -1.469 17.603 19.000 0.120 0.000 0.827 62 A HN 0.653 nan 8.150 nan 0.000 0.443 63 C N -0.429 118.787 119.300 -0.139 0.000 2.398 63 C HA -0.138 4.323 4.460 0.001 0.000 0.276 63 C C 2.566 177.428 174.990 -0.214 0.000 1.222 63 C CA 1.183 60.117 59.018 -0.140 0.000 1.746 63 C CB -1.195 26.486 27.740 -0.099 0.000 2.039 63 C HN 0.580 nan 8.230 nan 0.000 0.470 64 I N 0.044 120.379 120.570 -0.392 0.000 2.202 64 I HA -0.166 4.005 4.170 0.001 0.000 0.242 64 I C 2.692 178.699 176.117 -0.183 0.000 1.091 64 I CA 1.487 62.556 61.300 -0.385 0.000 1.368 64 I CB -1.327 36.340 38.000 -0.555 0.000 1.058 64 I HN 0.490 nan 8.210 nan 0.000 0.410 65 Q N 0.320 120.042 119.800 -0.130 0.000 2.045 65 Q HA -0.263 4.078 4.340 0.001 0.000 0.206 65 Q C 2.338 178.324 176.000 -0.024 0.000 0.991 65 Q CA 1.796 57.566 55.803 -0.056 0.000 0.851 65 Q CB -0.431 28.294 28.738 -0.021 0.000 0.911 65 Q HN 0.471 nan 8.270 nan 0.000 0.418 66 R N 0.303 120.795 120.500 -0.013 0.000 2.062 66 R HA -0.132 4.208 4.340 0.001 0.000 0.231 66 R C 1.974 178.300 176.300 0.043 0.000 1.136 66 R CA 1.266 57.378 56.100 0.021 0.000 0.948 66 R CB 0.111 30.430 30.300 0.031 0.000 0.845 66 R HN 0.144 nan 8.270 nan 0.000 0.430 67 E N -0.296 119.932 120.200 0.046 0.000 2.110 67 E HA -0.121 4.229 4.350 0.001 0.000 0.193 67 E C 1.921 178.592 176.600 0.119 0.000 0.988 67 E CA 1.295 57.773 56.400 0.130 0.000 0.804 67 E CB -0.569 29.212 29.700 0.135 0.000 0.745 67 E HN 0.592 nan 8.360 nan 0.000 0.458 68 G N 1.382 110.201 108.800 0.032 0.000 2.440 68 G HA2 -0.250 3.711 3.960 0.001 0.000 0.218 68 G HA3 -0.250 3.711 3.960 0.001 0.000 0.218 68 G C 1.751 176.690 174.900 0.065 0.000 1.154 68 G CA 0.654 45.772 45.100 0.030 0.000 0.767 68 G HN 0.203 nan 8.290 nan 0.000 0.552 69 L N -0.346 120.897 121.223 0.033 0.000 2.046 69 L HA -0.042 4.299 4.340 0.001 0.000 0.208 69 L C 3.220 180.080 176.870 -0.016 0.000 1.077 69 L CA 1.152 56.000 54.840 0.014 0.000 0.747 69 L CB -0.159 41.909 42.059 0.015 0.000 0.896 69 L HN 0.162 nan 8.230 nan 0.000 0.432 70 R N -1.436 119.063 120.500 -0.003 0.000 2.115 70 R HA -0.164 4.177 4.340 0.001 0.000 0.230 70 R C 2.128 178.219 176.300 -0.347 0.000 1.111 70 R CA 1.299 57.365 56.100 -0.057 0.000 0.976 70 R CB -0.426 29.950 30.300 0.125 0.000 0.870 70 R HN 0.221 nan 8.270 nan 0.000 0.445 71 F N 1.370 120.974 119.950 -0.577 0.000 2.084 71 F HA -0.207 4.320 4.527 0.001 0.000 0.296 71 F C 2.145 177.697 175.800 -0.412 0.000 1.111 71 F CA 1.572 59.079 58.000 -0.822 0.000 1.224 71 F CB -0.319 38.393 39.000 -0.480 0.000 0.991 71 F HN -0.147 nan 8.300 nan 0.000 0.471 72 V N -1.022 118.781 119.914 -0.185 0.000 2.548 72 V HA -0.184 3.937 4.120 0.001 0.000 0.249 72 V C 1.883 177.842 176.094 -0.225 0.000 1.055 72 V CA 2.002 64.173 62.300 -0.215 0.000 1.065 72 V CB -1.014 30.784 31.823 -0.042 0.000 0.681 72 V HN 0.483 nan 8.190 nan 0.000 0.462 73 E N 1.770 121.865 120.200 -0.175 0.000 2.097 73 E HA -0.195 4.156 4.350 0.001 0.000 0.196 73 E C 2.385 178.889 176.600 -0.160 0.000 1.000 73 E CA 1.552 57.874 56.400 -0.131 0.000 0.804 73 E CB -0.521 29.128 29.700 -0.084 0.000 0.740 73 E HN 0.746 nan 8.360 nan 0.000 0.454 74 A N 0.915 123.583 122.820 -0.253 0.000 2.019 74 A HA -0.153 4.168 4.320 0.001 0.000 0.219 74 A C 2.013 179.468 177.584 -0.215 0.000 1.164 74 A CA 1.065 52.972 52.037 -0.217 0.000 0.644 74 A CB -0.232 18.600 19.000 -0.280 0.000 0.805 74 A HN 0.086 nan 8.150 nan 0.000 0.449 75 L N -0.844 120.199 121.223 -0.299 0.000 2.313 75 L HA 0.088 4.429 4.340 0.001 0.000 0.214 75 L C 2.818 179.611 176.870 -0.129 0.000 1.119 75 L CA 1.114 55.819 54.840 -0.225 0.000 0.809 75 L CB -1.200 40.687 42.059 -0.287 0.000 0.933 75 L HN 0.377 nan 8.230 nan 0.000 0.449 76 A N 0.787 123.539 122.820 -0.114 0.000 1.915 76 A HA -0.218 4.103 4.320 0.001 0.000 0.220 76 A C 0.134 177.691 177.584 -0.045 0.000 1.198 76 A CA 2.226 54.221 52.037 -0.069 0.000 0.647 76 A CB -2.019 16.947 19.000 -0.057 0.000 0.825 76 A HN 0.334 nan 8.150 nan 0.000 0.456 77 P HA -0.142 nan 4.420 nan 0.000 0.217 77 P C 1.572 178.863 177.300 -0.016 0.000 1.148 77 P CA 1.784 64.871 63.100 -0.022 0.000 0.828 77 P CB -0.164 31.527 31.700 -0.016 0.000 0.783 78 A N -0.162 122.645 122.820 -0.022 0.000 2.019 78 A HA -0.045 4.275 4.320 0.001 0.000 0.219 78 A C 2.314 179.893 177.584 -0.008 0.000 1.164 78 A CA 1.752 53.782 52.037 -0.011 0.000 0.644 78 A CB -1.709 17.280 19.000 -0.017 0.000 0.805 78 A HN 0.306 nan 8.150 nan 0.000 0.449 79 G N -0.617 108.172 108.800 -0.018 0.000 2.848 79 G HA2 0.132 4.092 3.960 0.001 0.000 0.208 79 G HA3 0.132 4.092 3.960 0.001 0.000 0.208 79 G C 0.012 174.907 174.900 -0.008 0.000 1.152 79 G CA 0.241 45.334 45.100 -0.012 0.000 0.789 79 G HN 0.452 nan 8.290 nan 0.000 0.531 80 D N 0.795 121.191 120.400 -0.007 0.000 2.378 80 D HA 0.313 4.954 4.640 0.001 0.000 0.238 80 D C -2.063 174.235 176.300 -0.002 0.000 1.180 80 D CA -0.414 53.583 54.000 -0.005 0.000 0.895 80 D CB 1.038 41.836 40.800 -0.004 0.000 1.192 80 D HN 0.075 nan 8.370 nan 0.000 0.438 81 P HA 0.318 nan 4.420 nan 0.000 0.290 81 P C 0.344 177.642 177.300 -0.004 0.000 1.275 81 P CA -0.496 62.602 63.100 -0.004 0.000 0.841 81 P CB 1.582 33.279 31.700 -0.005 0.000 1.042 82 G N 1.153 109.950 108.800 -0.005 0.000 2.176 82 G HA2 -0.217 3.743 3.960 0.001 0.000 0.253 82 G HA3 -0.217 3.743 3.960 0.001 0.000 0.253 82 G C -0.118 174.778 174.900 -0.006 0.000 0.979 82 G CA -0.307 44.789 45.100 -0.007 0.000 0.641 82 G HN 0.467 nan 8.290 nan 0.000 0.530 83 L N 2.329 123.551 121.223 -0.001 0.000 2.410 83 L HA 0.403 4.743 4.340 0.001 0.000 0.273 83 L C 1.466 178.338 176.870 0.004 0.000 1.152 83 L CA 0.132 54.974 54.840 0.003 0.000 0.855 83 L CB 0.945 43.010 42.059 0.010 0.000 1.129 83 L HN 0.456 nan 8.230 nan 0.000 0.463 84 S N 3.142 118.840 115.700 -0.002 0.000 2.568 84 S HA 0.128 4.599 4.470 0.001 0.000 0.282 84 S C -1.666 172.948 174.600 0.024 0.000 1.338 84 S CA -1.196 56.998 58.200 -0.009 0.000 1.045 84 S CB 0.714 63.891 63.200 -0.037 0.000 0.873 84 S HN 0.441 nan 8.310 nan 0.000 0.516 85 P HA -0.225 nan 4.420 nan 0.000 0.219 85 P C 1.532 178.960 177.300 0.213 0.000 1.158 85 P CA 1.521 64.697 63.100 0.126 0.000 0.895 85 P CB -0.016 31.771 31.700 0.144 0.000 0.792 86 R N -0.626 119.944 120.500 0.116 0.000 2.091 86 R HA -0.197 4.144 4.340 0.001 0.000 0.238 86 R C 2.356 178.764 176.300 0.180 0.000 1.136 86 R CA 1.791 57.990 56.100 0.165 0.000 0.959 86 R CB -0.494 29.712 30.300 -0.157 0.000 0.856 86 R HN 0.133 nan 8.270 nan 0.000 0.437 87 E N -0.028 120.223 120.200 0.085 0.000 2.230 87 E HA -0.109 4.242 4.350 0.001 0.000 0.192 87 E C 1.660 178.302 176.600 0.071 0.000 0.987 87 E CA 1.120 57.558 56.400 0.064 0.000 0.841 87 E CB 0.175 29.891 29.700 0.027 0.000 0.783 87 E HN 0.339 nan 8.360 nan 0.000 0.481 88 Q N 0.172 120.019 119.800 0.078 0.000 2.020 88 Q HA -0.125 4.215 4.340 0.001 0.000 0.202 88 Q C 2.203 178.246 176.000 0.072 0.000 0.982 88 Q CA 1.341 57.182 55.803 0.063 0.000 0.838 88 Q CB -0.282 28.492 28.738 0.060 0.000 0.899 88 Q HN 0.328 nan 8.270 nan 0.000 0.423 89 L N 1.005 122.301 121.223 0.122 0.000 1.970 89 L HA -0.267 4.074 4.340 0.001 0.000 0.212 89 L C 2.654 179.584 176.870 0.100 0.000 1.071 89 L CA 1.854 56.759 54.840 0.108 0.000 0.751 89 L CB -0.469 41.693 42.059 0.171 0.000 0.889 89 L HN 0.272 nan 8.230 nan 0.000 0.432 90 R N -0.168 120.417 120.500 0.141 0.000 2.103 90 R HA -0.215 4.126 4.340 0.001 0.000 0.242 90 R C 2.318 178.655 176.300 0.062 0.000 1.142 90 R CA 1.784 57.947 56.100 0.104 0.000 0.960 90 R CB -0.167 30.200 30.300 0.110 0.000 0.858 90 R HN 0.397 nan 8.270 nan 0.000 0.439 91 R N -0.458 120.072 120.500 0.050 0.000 2.148 91 R HA -0.003 4.337 4.340 0.001 0.000 0.223 91 R C 2.258 178.567 176.300 0.015 0.000 1.088 91 R CA 1.001 57.117 56.100 0.026 0.000 0.985 91 R CB -0.121 30.189 30.300 0.017 0.000 0.880 91 R HN 0.276 nan 8.270 nan 0.000 0.451 92 A N 1.179 124.008 122.820 0.016 0.000 1.897 92 A HA -0.055 4.266 4.320 0.001 0.000 0.215 92 A C 2.127 179.742 177.584 0.051 0.000 1.181 92 A CA 0.817 52.851 52.037 -0.004 0.000 0.620 92 A CB -0.354 18.631 19.000 -0.023 0.000 0.821 92 A HN 0.139 nan 8.150 nan 0.000 0.443 93 L N -0.693 120.574 121.223 0.073 0.000 2.017 93 L HA -0.203 4.138 4.340 0.001 0.000 0.208 93 L C 2.624 179.542 176.870 0.079 0.000 1.073 93 L CA 1.719 56.633 54.840 0.123 0.000 0.745 93 L CB -0.502 41.604 42.059 0.079 0.000 0.894 93 L HN 0.475 nan 8.230 nan 0.000 0.432 94 E N -0.341 119.883 120.200 0.039 0.000 2.072 94 E HA -0.139 4.212 4.350 0.001 0.000 0.191 94 E C 2.175 178.779 176.600 0.006 0.000 0.985 94 E CA 0.928 57.333 56.400 0.008 0.000 0.801 94 E CB -0.263 29.442 29.700 0.009 0.000 0.750 94 E HN 0.535 nan 8.360 nan 0.000 0.452 95 G N 1.281 110.091 108.800 0.017 0.000 2.433 95 G HA2 -0.296 3.665 3.960 0.001 0.000 0.216 95 G HA3 -0.296 3.665 3.960 0.001 0.000 0.216 95 G C 1.350 176.276 174.900 0.043 0.000 1.186 95 G CA 0.678 45.783 45.100 0.010 0.000 0.779 95 G HN 0.244 nan 8.290 nan 0.000 0.543 96 F N 1.580 121.437 119.950 -0.155 0.000 2.063 96 F HA -0.111 4.417 4.527 0.001 0.000 0.298 96 F C 2.379 178.169 175.800 -0.016 0.000 1.109 96 F CA 1.526 59.436 58.000 -0.150 0.000 1.212 96 F CB -0.672 38.242 39.000 -0.143 0.000 0.973 96 F HN 0.075 nan 8.300 nan 0.000 0.480 97 L N -0.232 120.771 121.223 -0.367 0.000 2.156 97 L HA -0.057 4.284 4.340 0.001 0.000 0.208 97 L C 2.793 179.509 176.870 -0.257 0.000 1.095 97 L CA 1.124 55.645 54.840 -0.532 0.000 0.770 97 L CB -1.434 40.398 42.059 -0.379 0.000 0.914 97 L HN 0.371 nan 8.230 nan 0.000 0.439 98 G N -0.264 108.480 108.800 -0.094 0.000 2.408 98 G HA2 -0.323 3.638 3.960 0.001 0.000 0.217 98 G HA3 -0.323 3.638 3.960 0.001 0.000 0.217 98 G C 1.491 176.429 174.900 0.064 0.000 1.150 98 G CA 0.476 45.564 45.100 -0.020 0.000 0.776 98 G HN 0.340 nan 8.290 nan 0.000 0.542 99 F N 1.185 121.130 119.950 -0.008 0.000 2.134 99 F HA -0.040 4.487 4.527 0.001 0.000 0.299 99 F C 2.541 178.440 175.800 0.166 0.000 1.097 99 F CA 1.281 59.363 58.000 0.137 0.000 1.264 99 F CB -0.185 38.872 39.000 0.095 0.000 1.001 99 F HN -0.003 nan 8.300 nan 0.000 0.479 100 V N 0.569 120.443 119.914 -0.067 0.000 2.358 100 V HA -0.203 3.918 4.120 0.001 0.000 0.246 100 V C 2.740 178.685 176.094 -0.248 0.000 1.047 100 V CA 1.952 64.096 62.300 -0.261 0.000 1.035 100 V CB -1.465 29.990 31.823 -0.613 0.000 0.658 100 V HN 0.563 nan 8.190 nan 0.000 0.452 101 G N -0.340 108.330 108.800 -0.217 0.000 2.422 101 G HA2 -0.227 3.734 3.960 0.001 0.000 0.218 101 G HA3 -0.227 3.734 3.960 0.001 0.000 0.218 101 G C 1.635 176.424 174.900 -0.185 0.000 1.146 101 G CA 0.742 45.736 45.100 -0.176 0.000 0.769 101 G HN 0.503 nan 8.290 nan 0.000 0.547 102 K N -0.540 119.725 120.400 -0.226 0.000 2.314 102 K HA 0.098 4.418 4.320 0.001 0.000 0.198 102 K C 0.345 176.515 176.600 -0.717 0.000 1.045 102 K CA 0.428 56.453 56.287 -0.436 0.000 0.988 102 K CB 0.235 32.447 32.500 -0.480 0.000 0.783 102 K HN 0.374 nan 8.250 nan 0.000 0.484 103 H N 0.606 119.462 119.070 -0.358 0.000 2.624 103 H HA 0.157 4.714 4.556 0.001 0.000 0.233 103 H C 0.572 175.761 175.328 -0.231 0.000 1.376 103 H CA -0.177 55.650 56.048 -0.370 0.000 1.137 103 H CB 0.518 29.866 29.762 -0.690 0.000 1.867 103 H HN 0.183 nan 8.280 nan 0.000 0.547 104 R N 0.379 120.846 120.500 -0.055 0.000 2.127 104 R HA -0.115 4.226 4.340 0.001 0.000 0.238 104 R C 1.104 177.496 176.300 0.154 0.000 1.134 104 R CA 1.144 57.290 56.100 0.076 0.000 0.975 104 R CB -0.077 30.247 30.300 0.041 0.000 0.865 104 R HN 0.065 nan 8.270 nan 0.000 0.447 105 K N 1.027 121.486 120.400 0.099 0.000 2.148 105 K HA -0.034 4.287 4.320 0.001 0.000 0.204 105 K C 2.188 178.880 176.600 0.152 0.000 1.050 105 K CA 1.754 58.111 56.287 0.117 0.000 0.942 105 K CB 0.146 32.697 32.500 0.085 0.000 0.724 105 K HN 0.369 nan 8.250 nan 0.000 0.446 106 S N -0.200 115.605 115.700 0.176 0.000 2.458 106 S HA -0.036 4.435 4.470 0.001 0.000 0.223 106 S C 0.784 175.566 174.600 0.304 0.000 1.019 106 S CA -0.497 57.835 58.200 0.221 0.000 0.937 106 S CB -0.442 62.921 63.200 0.271 0.000 0.788 106 S HN 0.391 nan 8.310 nan 0.000 0.511 110 L N -0.055 121.064 121.223 -0.174 0.000 2.005 110 L HA -0.029 4.312 4.340 0.001 0.000 0.207 110 L C 2.237 178.892 176.870 -0.358 0.000 1.072 110 L CA 2.633 57.317 54.840 -0.259 0.000 0.744 110 L CB -1.188 40.728 42.059 -0.238 0.000 0.895 110 L HN 0.603 nan 8.230 nan 0.000 0.433 111 Y N 1.233 121.044 120.300 -0.815 0.000 2.224 111 Y HA -0.232 4.318 4.550 0.001 0.000 0.289 111 Y C 2.771 178.428 175.900 -0.404 0.000 1.146 111 Y CA 1.817 59.418 58.100 -0.831 0.000 1.182 111 Y CB -0.360 37.279 38.460 -1.369 0.000 0.983 111 Y HN 0.261 nan 8.280 nan 0.000 0.524 112 R N 0.276 120.578 120.500 -0.330 0.000 2.109 112 R HA -0.270 4.071 4.340 0.001 0.000 0.227 112 R C 2.257 178.445 176.300 -0.186 0.000 1.132 112 R CA 2.493 58.448 56.100 -0.242 0.000 0.907 112 R CB -1.383 28.858 30.300 -0.098 0.000 0.825 112 R HN 0.321 nan 8.270 nan 0.000 0.432 113 Q N 1.053 120.803 119.800 -0.084 0.000 2.146 113 Q HA -0.201 4.139 4.340 0.001 0.000 0.217 113 Q C 1.622 177.542 176.000 -0.134 0.000 1.023 113 Q CA 2.364 58.127 55.803 -0.066 0.000 0.903 113 Q CB -1.563 27.132 28.738 -0.072 0.000 0.990 113 Q HN 0.871 nan 8.270 nan 0.000 0.413 118 Q N -0.627 119.058 119.800 -0.192 0.000 2.396 118 Q HA 0.598 4.939 4.340 0.001 0.000 0.220 118 Q C 2.368 178.291 176.000 -0.127 0.000 0.900 118 Q CA 2.192 57.913 55.803 -0.137 0.000 0.925 118 Q CB -0.024 28.649 28.738 -0.109 0.000 1.065 118 Q HN 2.251 nan 8.270 nan 0.000 0.535 119 A N -0.076 122.643 122.820 -0.167 0.000 1.903 119 A HA 0.086 4.407 4.320 0.001 0.000 0.219 119 A C 2.085 179.622 177.584 -0.079 0.000 1.191 119 A CA 2.373 54.331 52.037 -0.131 0.000 0.638 119 A CB -1.020 17.864 19.000 -0.194 0.000 0.823 119 A HN 1.423 nan 8.150 nan 0.000 0.451 120 F N -1.003 118.910 119.950 -0.063 0.000 2.639 120 F HA 0.586 5.114 4.527 0.001 0.000 0.300 120 F C 1.834 177.595 175.800 -0.064 0.000 1.109 120 F CA 0.591 58.572 58.000 -0.031 0.000 1.335 120 F CB -0.964 38.064 39.000 0.047 0.000 1.014 120 F HN 0.412 nan 8.300 nan 0.000 0.537 121 V N -0.320 119.545 119.914 -0.082 0.000 3.306 121 V HA 0.296 4.416 4.120 0.001 0.000 0.264 121 V C 2.105 178.155 176.094 -0.073 0.000 1.149 121 V CA 2.057 64.304 62.300 -0.088 0.000 1.143 121 V CB -0.496 31.267 31.823 -0.099 0.000 0.767 121 V HN 0.445 nan 8.190 nan 0.000 0.476 122 G N -1.667 107.096 108.800 -0.062 0.000 2.939 122 G HA2 0.108 4.069 3.960 0.001 0.000 0.216 122 G HA3 0.108 4.069 3.960 0.001 0.000 0.216 122 G C 1.598 176.471 174.900 -0.045 0.000 1.125 122 G CA 1.152 46.222 45.100 -0.049 0.000 0.766 122 G HN 0.395 nan 8.290 nan 0.000 0.541 123 S N -0.057 115.613 115.700 -0.051 0.000 2.335 123 S HA -0.096 4.374 4.470 0.001 0.000 0.217 123 S C 2.332 176.899 174.600 -0.056 0.000 1.032 123 S CA 1.357 59.527 58.200 -0.050 0.000 0.985 123 S CB -0.200 62.964 63.200 -0.061 0.000 0.896 123 S HN 0.212 nan 8.310 nan 0.000 0.445 124 V N 1.141 121.010 119.914 -0.074 0.000 3.052 124 V HA 0.035 4.156 4.120 0.001 0.000 0.254 124 V C 2.087 178.139 176.094 -0.071 0.000 1.100 124 V CA 1.072 63.321 62.300 -0.085 0.000 1.112 124 V CB -0.309 31.437 31.823 -0.129 0.000 0.738 124 V HN 0.307 nan 8.190 nan 0.000 0.469 125 Q N 0.262 120.024 119.800 -0.064 0.000 2.079 125 Q HA -0.122 4.218 4.340 0.001 0.000 0.200 125 Q C 2.471 178.448 176.000 -0.038 0.000 0.974 125 Q CA 2.105 57.879 55.803 -0.050 0.000 0.840 125 Q CB -0.381 28.328 28.738 -0.050 0.000 0.898 125 Q HN 0.675 nan 8.270 nan 0.000 0.430 126 S N 0.292 115.970 115.700 -0.036 0.000 2.382 126 S HA -0.101 4.369 4.470 0.001 0.000 0.228 126 S C 2.111 176.696 174.600 -0.026 0.000 1.027 126 S CA 1.111 59.294 58.200 -0.028 0.000 0.991 126 S CB -0.059 63.126 63.200 -0.025 0.000 0.823 126 S HN 0.305 nan 8.310 nan 0.000 0.469 127 S N 0.866 116.548 115.700 -0.029 0.000 2.348 127 S HA -0.099 4.371 4.470 0.001 0.000 0.221 127 S C 1.908 176.499 174.600 -0.015 0.000 1.033 127 S CA 1.195 59.384 58.200 -0.018 0.000 1.010 127 S CB -0.268 62.918 63.200 -0.024 0.000 0.891 127 S HN 0.441 nan 8.310 nan 0.000 0.442 128 R N 1.153 121.637 120.500 -0.027 0.000 2.103 128 R HA -0.134 4.206 4.340 0.001 0.000 0.242 128 R C 1.744 178.032 176.300 -0.021 0.000 1.142 128 R CA 1.876 57.965 56.100 -0.019 0.000 0.960 128 R CB -0.267 30.022 30.300 -0.018 0.000 0.858 128 R HN 0.350 nan 8.270 nan 0.000 0.439 129 D N -0.584 119.800 120.400 -0.025 0.000 2.117 129 D HA -0.149 4.492 4.640 0.001 0.000 0.198 129 D C 1.917 178.192 176.300 -0.041 0.000 0.982 129 D CA 0.869 54.851 54.000 -0.030 0.000 0.828 129 D CB -0.076 40.708 40.800 -0.027 0.000 0.967 129 D HN 0.067 nan 8.370 nan 0.000 0.464 130 R N 1.329 121.808 120.500 -0.035 0.000 2.081 130 R HA -0.064 4.277 4.340 0.001 0.000 0.235 130 R C 2.392 178.659 176.300 -0.054 0.000 1.131 130 R CA 0.988 57.063 56.100 -0.041 0.000 0.960 130 R CB -0.968 29.318 30.300 -0.022 0.000 0.856 130 R HN 0.177 nan 8.270 nan 0.000 0.436 131 L N -0.249 120.953 121.223 -0.035 0.000 2.017 131 L HA -0.165 4.175 4.340 0.001 0.000 0.208 131 L C 2.433 179.264 176.870 -0.064 0.000 1.073 131 L CA 1.538 56.354 54.840 -0.039 0.000 0.745 131 L CB -0.444 41.606 42.059 -0.014 0.000 0.894 131 L HN 0.192 nan 8.230 nan 0.000 0.432 132 I N -0.141 120.394 120.570 -0.058 0.000 2.163 132 I HA -0.347 3.824 4.170 0.001 0.000 0.243 132 I C 2.666 178.720 176.117 -0.105 0.000 1.085 132 I CA 1.636 62.898 61.300 -0.064 0.000 1.347 132 I CB -0.325 37.650 38.000 -0.042 0.000 1.044 132 I HN 0.359 nan 8.210 nan 0.000 0.408 133 E N 1.325 121.439 120.200 -0.144 0.000 2.085 133 E HA -0.243 4.108 4.350 0.001 0.000 0.194 133 E C 2.337 178.669 176.600 -0.448 0.000 0.994 133 E CA 1.293 57.524 56.400 -0.282 0.000 0.801 133 E CB -0.097 29.462 29.700 -0.235 0.000 0.743 133 E HN 0.459 nan 8.360 nan 0.000 0.453 134 L N 0.409 121.482 121.223 -0.251 0.000 2.083 134 L HA -0.157 4.183 4.340 0.001 0.000 0.209 134 L C 2.603 179.413 176.870 -0.100 0.000 1.083 134 L CA 1.578 56.324 54.840 -0.157 0.000 0.752 134 L CB -0.306 41.715 42.059 -0.064 0.000 0.899 134 L HN 0.214 nan 8.230 nan 0.000 0.433 135 T N -0.544 113.950 114.554 -0.099 0.000 2.812 135 T HA -0.086 4.265 4.350 0.001 0.000 0.264 135 T C 2.003 176.675 174.700 -0.047 0.000 1.042 135 T CA 1.098 63.158 62.100 -0.067 0.000 1.140 135 T CB -0.166 68.659 68.868 -0.073 0.000 0.870 135 T HN 0.423 nan 8.240 nan 0.000 0.445 136 A N 1.243 124.028 122.820 -0.059 0.000 1.902 136 A HA -0.171 4.150 4.320 0.001 0.000 0.217 136 A C 1.907 179.515 177.584 0.039 0.000 1.181 136 A CA 1.660 53.705 52.037 0.012 0.000 0.623 136 A CB -0.960 18.050 19.000 0.017 0.000 0.818 136 A HN 0.689 nan 8.150 nan 0.000 0.443 137 H N -0.559 118.489 119.070 -0.037 0.000 2.319 137 H HA -0.132 4.424 4.556 0.001 0.000 0.299 137 H C 2.102 177.389 175.328 -0.068 0.000 1.092 137 H CA 1.421 57.433 56.048 -0.060 0.000 1.302 137 H CB -0.130 29.611 29.762 -0.035 0.000 1.373 137 H HN 0.570 nan 8.280 nan 0.000 0.497 138 L N -0.236 121.046 121.223 0.098 0.000 2.156 138 L HA -0.032 4.309 4.340 0.001 0.000 0.208 138 L C 1.894 178.814 176.870 0.082 0.000 1.095 138 L CA 1.305 56.192 54.840 0.078 0.000 0.770 138 L CB -0.758 41.352 42.059 0.085 0.000 0.914 138 L HN 0.156 nan 8.230 nan 0.000 0.439 139 L N -0.238 120.993 121.223 0.013 0.000 2.083 139 L HA -0.159 4.181 4.340 0.001 0.000 0.209 139 L C 2.743 179.504 176.870 -0.181 0.000 1.083 139 L CA 1.683 56.530 54.840 0.010 0.000 0.752 139 L CB -0.497 41.586 42.059 0.039 0.000 0.899 139 L HN 0.454 nan 8.230 nan 0.000 0.433 140 E N -0.277 119.676 120.200 -0.411 0.000 2.028 140 E HA -0.220 4.131 4.350 0.001 0.000 0.191 140 E C 2.292 178.726 176.600 -0.277 0.000 0.988 140 E CA 1.207 57.204 56.400 -0.671 0.000 0.799 140 E CB -0.008 29.386 29.700 -0.509 0.000 0.755 140 E HN 0.166 nan 8.360 nan 0.000 0.447 141 S N -0.382 115.245 115.700 -0.121 0.000 2.461 141 S HA -0.204 4.267 4.470 0.001 0.000 0.246 141 S C 1.525 176.124 174.600 -0.002 0.000 1.007 141 S CA 1.145 59.319 58.200 -0.043 0.000 0.976 141 S CB -0.368 62.832 63.200 -0.000 0.000 0.763 141 S HN 0.325 nan 8.310 nan 0.000 0.508 142 S N 0.044 115.777 115.700 0.055 0.000 2.343 142 S HA 0.098 4.569 4.470 0.001 0.000 0.155 142 S C 0.344 174.956 174.600 0.021 0.000 1.261 142 S CA 0.548 58.795 58.200 0.077 0.000 2.081 142 S CB -0.724 62.661 63.200 0.309 0.000 0.460 142 S HN 0.480 nan 8.310 nan 0.000 0.370 143 T N 3.488 118.091 114.554 0.083 0.000 2.819 143 T HA 0.137 4.488 4.350 0.001 0.000 0.282 143 T C 0.151 174.877 174.700 0.043 0.000 1.013 143 T CA 0.428 62.574 62.100 0.076 0.000 1.159 143 T CB -0.340 68.633 68.868 0.175 0.000 1.007 143 T HN 0.627 nan 8.240 nan 0.000 0.514 151 D N 0.738 121.040 120.400 -0.163 0.000 2.271 151 D HA -0.142 4.498 4.640 0.001 0.000 0.207 151 D C 0.794 176.908 176.300 -0.311 0.000 0.983 151 D CA 1.419 55.251 54.000 -0.280 0.000 0.878 151 D CB -0.022 40.529 40.800 -0.416 0.000 0.920 151 D HN 0.537 nan 8.370 nan 0.000 0.479 152 F N 0.388 120.345 119.950 0.013 0.000 2.149 152 F HA 0.007 4.535 4.527 0.001 0.000 0.294 152 F C 2.505 178.300 175.800 -0.009 0.000 1.095 152 F CA 0.564 58.570 58.000 0.009 0.000 1.276 152 F CB -0.213 38.806 39.000 0.032 0.000 1.023 152 F HN -0.172 nan 8.300 nan 0.000 0.480 153 E N 0.647 120.944 120.200 0.162 0.000 2.160 153 E HA -0.232 4.119 4.350 0.001 0.000 0.195 153 E C 1.989 178.608 176.600 0.032 0.000 0.991 153 E CA 0.987 57.429 56.400 0.070 0.000 0.810 153 E CB -0.280 29.449 29.700 0.047 0.000 0.742 153 E HN 0.247 nan 8.360 nan 0.000 0.466 154 L N 0.223 121.455 121.223 0.015 0.000 2.044 154 L HA -0.089 4.252 4.340 0.001 0.000 0.205 154 L C 1.873 178.733 176.870 -0.017 0.000 1.075 154 L CA 1.447 56.279 54.840 -0.012 0.000 0.747 154 L CB -0.532 41.506 42.059 -0.036 0.000 0.903 154 L HN 0.206 nan 8.230 nan 0.000 0.435 155 I N 0.327 120.885 120.570 -0.020 0.000 2.208 155 I HA -0.248 3.922 4.170 0.001 0.000 0.245 155 I C 2.708 178.816 176.117 -0.016 0.000 1.097 155 I CA 1.415 62.703 61.300 -0.020 0.000 1.363 155 I CB -2.061 35.935 38.000 -0.007 0.000 1.051 155 I HN 0.333 nan 8.210 nan 0.000 0.413 156 A N 1.189 124.014 122.820 0.008 0.000 1.908 156 A HA -0.182 4.138 4.320 0.001 0.000 0.218 156 A C 2.393 179.965 177.584 -0.020 0.000 1.181 156 A CA 1.608 53.636 52.037 -0.015 0.000 0.627 156 A CB -0.781 18.213 19.000 -0.009 0.000 0.818 156 A HN 0.385 nan 8.150 nan 0.000 0.445 157 I N -0.384 120.180 120.570 -0.010 0.000 2.202 157 I HA -0.224 3.946 4.170 0.001 0.000 0.242 157 I C 2.969 179.086 176.117 0.001 0.000 1.091 157 I CA 1.003 62.300 61.300 -0.004 0.000 1.368 157 I CB -0.328 37.671 38.000 -0.002 0.000 1.058 157 I HN 0.333 nan 8.210 nan 0.000 0.410 158 A N 0.687 123.504 122.820 -0.004 0.000 1.908 158 A HA -0.207 4.114 4.320 0.001 0.000 0.218 158 A C 2.396 179.979 177.584 -0.002 0.000 1.181 158 A CA 1.463 53.499 52.037 -0.001 0.000 0.627 158 A CB -0.919 18.075 19.000 -0.010 0.000 0.818 158 A HN 0.440 nan 8.150 nan 0.000 0.445 159 L N -0.178 121.032 121.223 -0.022 0.000 2.083 159 L HA -0.141 4.200 4.340 0.001 0.000 0.209 159 L C 2.401 179.268 176.870 -0.006 0.000 1.083 159 L CA 1.589 56.410 54.840 -0.032 0.000 0.752 159 L CB -0.252 41.760 42.059 -0.078 0.000 0.899 159 L HN 0.293 nan 8.230 nan 0.000 0.433 160 V N -0.354 119.558 119.914 -0.004 0.000 2.379 160 V HA -0.135 3.986 4.120 0.001 0.000 0.245 160 V C 2.662 178.791 176.094 0.059 0.000 1.044 160 V CA 1.590 63.896 62.300 0.009 0.000 1.036 160 V CB -0.922 30.898 31.823 -0.006 0.000 0.664 160 V HN 0.595 nan 8.190 nan 0.000 0.453 161 G N -0.175 108.662 108.800 0.062 0.000 2.418 161 G HA2 -0.225 3.736 3.960 0.001 0.000 0.217 161 G HA3 -0.225 3.736 3.960 0.001 0.000 0.217 161 G C 1.770 176.729 174.900 0.099 0.000 1.158 161 G CA 1.087 46.244 45.100 0.094 0.000 0.771 161 G HN 0.588 nan 8.290 nan 0.000 0.545 162 A N 0.870 123.730 122.820 0.067 0.000 1.902 162 A HA 0.162 4.483 4.320 0.001 0.000 0.217 162 A C 2.719 180.350 177.584 0.079 0.000 1.181 162 A CA 2.074 54.147 52.037 0.060 0.000 0.623 162 A CB -1.069 17.950 19.000 0.031 0.000 0.818 162 A HN 0.537 nan 8.150 nan 0.000 0.443 163 G N -0.569 108.294 108.800 0.106 0.000 2.422 163 G HA2 -0.205 3.756 3.960 0.001 0.000 0.218 163 G HA3 -0.205 3.756 3.960 0.001 0.000 0.218 163 G C 1.436 176.488 174.900 0.254 0.000 1.146 163 G CA 1.028 46.251 45.100 0.204 0.000 0.769 163 G HN 0.661 nan 8.290 nan 0.000 0.547 164 E N 0.361 120.683 120.200 0.202 0.000 2.047 164 E HA 0.009 4.360 4.350 0.001 0.000 0.191 164 E C 2.914 179.539 176.600 0.041 0.000 0.987 164 E CA 0.800 57.305 56.400 0.175 0.000 0.799 164 E CB -0.155 29.672 29.700 0.212 0.000 0.752 164 E HN 0.401 nan 8.360 nan 0.000 0.449 165 A N 0.710 123.592 122.820 0.104 0.000 1.968 165 A HA -0.083 4.237 4.320 0.001 0.000 0.217 165 A C 2.390 180.003 177.584 0.048 0.000 1.169 165 A CA 0.791 52.894 52.037 0.110 0.000 0.638 165 A CB -0.284 18.792 19.000 0.126 0.000 0.812 165 A HN 0.098 nan 8.150 nan 0.000 0.446 166 V N -0.309 119.612 119.914 0.012 0.000 2.346 166 V HA -0.163 3.958 4.120 0.001 0.000 0.244 166 V C 3.043 179.048 176.094 -0.148 0.000 1.037 166 V CA 1.562 63.836 62.300 -0.043 0.000 1.029 166 V CB -1.099 30.704 31.823 -0.034 0.000 0.663 166 V HN 0.595 nan 8.190 nan 0.000 0.454 167 A N 0.031 122.693 122.820 -0.263 0.000 1.915 167 A HA -0.380 3.941 4.320 0.001 0.000 0.220 167 A C 2.018 179.357 177.584 -0.407 0.000 1.198 167 A CA 2.534 54.212 52.037 -0.599 0.000 0.647 167 A CB -0.919 17.488 19.000 -0.989 0.000 0.825 167 A HN 0.536 nan 8.150 nan 0.000 0.456 168 D N -0.973 119.378 120.400 -0.083 0.000 2.133 168 D HA -0.167 4.474 4.640 0.001 0.000 0.192 168 D C 2.218 178.545 176.300 0.045 0.000 1.001 168 D CA 1.267 55.354 54.000 0.144 0.000 0.844 168 D CB -0.176 40.753 40.800 0.215 0.000 0.944 168 D HN 0.295 nan 8.370 nan 0.000 0.447 169 R N 0.123 120.619 120.500 -0.006 0.000 2.090 169 R HA -0.014 4.326 4.340 0.001 0.000 0.228 169 R C 2.455 178.717 176.300 -0.064 0.000 1.110 169 R CA 0.251 56.341 56.100 -0.017 0.000 0.973 169 R CB -0.921 29.371 30.300 -0.013 0.000 0.869 169 R HN 0.197 nan 8.270 nan 0.000 0.440 170 V N 1.574 121.409 119.914 -0.133 0.000 2.255 170 V HA -0.266 3.854 4.120 0.001 0.000 0.247 170 V C 2.578 178.582 176.094 -0.150 0.000 1.051 170 V CA 2.059 64.257 62.300 -0.170 0.000 1.018 170 V CB -0.954 30.706 31.823 -0.271 0.000 0.641 170 V HN 0.330 nan 8.190 nan 0.000 0.445 171 A N 0.265 122.984 122.820 -0.169 0.000 1.986 171 A HA -0.152 4.168 4.320 0.001 0.000 0.220 171 A C 2.201 179.775 177.584 -0.017 0.000 1.171 171 A CA 2.023 54.014 52.037 -0.078 0.000 0.640 171 A CB -0.977 18.050 19.000 0.044 0.000 0.811 171 A HN 0.614 nan 8.150 nan 0.000 0.451 172 G N -2.349 106.449 108.800 -0.002 0.000 2.985 172 G HA2 0.372 4.332 3.960 0.001 0.000 0.209 172 G HA3 0.372 4.332 3.960 0.001 0.000 0.209 172 G C 1.151 176.045 174.900 -0.010 0.000 1.165 172 G CA 0.503 45.610 45.100 0.013 0.000 0.776 172 G HN 1.629 nan 8.290 nan 0.000 0.541 173 G N 0.263 109.043 108.800 -0.034 0.000 2.153 173 G HA2 -0.283 3.678 3.960 0.001 0.000 0.252 173 G HA3 -0.283 3.678 3.960 0.001 0.000 0.252 173 G C 0.792 175.673 174.900 -0.031 0.000 0.994 173 G CA 0.743 45.819 45.100 -0.040 0.000 0.698 173 G HN 0.547 nan 8.290 nan 0.000 0.521 174 E N -0.745 119.439 120.200 -0.026 0.000 2.299 174 E HA 0.182 4.533 4.350 0.001 0.000 0.193 174 E C 0.915 177.498 176.600 -0.027 0.000 0.998 174 E CA 0.590 56.979 56.400 -0.019 0.000 0.851 174 E CB 0.339 30.034 29.700 -0.008 0.000 0.795 174 E HN 0.575 nan 8.360 nan 0.000 0.492 175 I N 0.957 121.501 120.570 -0.043 0.000 2.582 175 I HA 0.276 4.446 4.170 0.001 0.000 0.292 175 I C -0.036 176.044 176.117 -0.061 0.000 1.066 175 I CA -0.834 60.438 61.300 -0.048 0.000 1.053 175 I CB 1.643 39.610 38.000 -0.055 0.000 1.241 175 I HN -0.116 nan 8.210 nan 0.000 0.421 176 E N 2.508 122.677 120.200 -0.051 0.000 2.383 176 E HA 0.167 4.517 4.350 0.001 0.000 0.264 176 E C 0.920 177.479 176.600 -0.068 0.000 1.050 176 E CA -0.274 56.093 56.400 -0.055 0.000 0.896 176 E CB 1.760 31.436 29.700 -0.039 0.000 0.982 176 E HN 0.377 nan 8.360 nan 0.000 0.424 177 V N 3.580 123.447 119.914 -0.077 0.000 2.282 177 V HA -0.329 3.791 4.120 0.001 0.000 0.249 177 V C 1.367 177.423 176.094 -0.064 0.000 1.057 177 V CA 2.117 64.363 62.300 -0.090 0.000 1.032 177 V CB -0.397 31.374 31.823 -0.085 0.000 0.645 177 V HN 0.715 nan 8.190 nan 0.000 0.447 178 D N 0.357 120.732 120.400 -0.042 0.000 2.097 178 D HA -0.154 4.487 4.640 0.001 0.000 0.195 178 D C 2.255 178.544 176.300 -0.019 0.000 0.989 178 D CA 1.732 55.717 54.000 -0.024 0.000 0.827 178 D CB -0.490 40.300 40.800 -0.017 0.000 0.966 178 D HN 0.465 nan 8.370 nan 0.000 0.456 179 A N 1.386 124.192 122.820 -0.024 0.000 1.883 179 A HA -0.124 4.196 4.320 0.001 0.000 0.217 179 A C 2.367 179.938 177.584 -0.022 0.000 1.186 179 A CA 2.700 54.725 52.037 -0.019 0.000 0.624 179 A CB -0.818 18.169 19.000 -0.022 0.000 0.822 179 A HN 0.269 nan 8.150 nan 0.000 0.444 180 A N -0.379 122.417 122.820 -0.041 0.000 1.873 180 A HA 0.205 4.526 4.320 0.001 0.000 0.215 180 A C 2.519 180.082 177.584 -0.034 0.000 1.186 180 A CA 2.083 54.090 52.037 -0.051 0.000 0.616 180 A CB -1.055 17.888 19.000 -0.095 0.000 0.823 180 A HN 1.116 nan 8.150 nan 0.000 0.442 181 A N -0.277 122.524 122.820 -0.031 0.000 1.969 181 A HA -0.146 4.175 4.320 0.001 0.000 0.218 181 A C 1.759 179.352 177.584 0.016 0.000 1.169 181 A CA 1.854 53.888 52.037 -0.005 0.000 0.635 181 A CB -0.543 18.456 19.000 -0.002 0.000 0.810 181 A HN 0.448 nan 8.150 nan 0.000 0.445 182 D N -0.376 120.032 120.400 0.014 0.000 2.097 182 D HA -0.142 4.499 4.640 0.001 0.000 0.195 182 D C 1.858 178.177 176.300 0.031 0.000 0.989 182 D CA 1.390 55.407 54.000 0.028 0.000 0.827 182 D CB -0.386 40.425 40.800 0.019 0.000 0.966 182 D HN 0.348 nan 8.370 nan 0.000 0.456 183 L N 0.333 121.565 121.223 0.015 0.000 2.046 183 L HA -0.125 4.216 4.340 0.001 0.000 0.208 183 L C 1.895 178.771 176.870 0.011 0.000 1.077 183 L CA 1.380 56.228 54.840 0.014 0.000 0.747 183 L CB -0.518 41.544 42.059 0.005 0.000 0.896 183 L HN -0.011 nan 8.230 nan 0.000 0.432 184 L N -0.354 120.873 121.223 0.005 0.000 2.141 184 L HA -0.114 4.227 4.340 0.001 0.000 0.209 184 L C 2.525 179.376 176.870 -0.032 0.000 1.094 184 L CA 1.416 56.252 54.840 -0.008 0.000 0.763 184 L CB -1.226 40.838 42.059 0.008 0.000 0.908 184 L HN 0.415 nan 8.230 nan 0.000 0.437 185 E N -0.782 119.426 120.200 0.013 0.000 2.072 185 E HA -0.174 4.176 4.350 0.001 0.000 0.191 185 E C 2.210 178.844 176.600 0.056 0.000 0.985 185 E CA 1.550 57.977 56.400 0.045 0.000 0.801 185 E CB -0.028 29.775 29.700 0.171 0.000 0.750 185 E HN 0.550 nan 8.360 nan 0.000 0.452 186 S N 0.896 116.645 115.700 0.082 0.000 2.425 186 S HA -0.037 4.434 4.470 0.001 0.000 0.225 186 S C 2.082 176.711 174.600 0.048 0.000 1.024 186 S CA 0.131 58.398 58.200 0.112 0.000 0.951 186 S CB -0.328 62.932 63.200 0.100 0.000 0.796 186 S HN 0.272 nan 8.310 nan 0.000 0.498 187 L N 1.216 122.440 121.223 0.002 0.000 2.081 187 L HA -0.122 4.219 4.340 0.001 0.000 0.212 187 L C 2.644 179.471 176.870 -0.072 0.000 1.080 187 L CA 1.697 56.523 54.840 -0.022 0.000 0.754 187 L CB -0.711 41.332 42.059 -0.027 0.000 0.893 187 L HN 0.463 nan 8.230 nan 0.000 0.433 188 A N -0.789 121.923 122.820 -0.180 0.000 1.898 188 A HA -0.177 4.144 4.320 0.001 0.000 0.214 188 A C 1.728 179.096 177.584 -0.361 0.000 1.183 188 A CA 1.358 53.166 52.037 -0.381 0.000 0.622 188 A CB -0.984 17.608 19.000 -0.681 0.000 0.824 188 A HN 0.693 nan 8.150 nan 0.000 0.444 189 W N -1.194 120.133 121.300 0.046 0.000 2.863 189 W HA 0.155 4.816 4.660 0.001 0.000 0.258 189 W C 2.104 178.647 176.519 0.040 0.000 1.298 189 W CA -0.089 57.285 57.345 0.047 0.000 1.451 189 W CB 0.346 29.828 29.460 0.038 0.000 1.107 189 W HN 0.095 nan 8.180 nan 0.000 0.641 190 R N -0.626 119.985 120.500 0.184 0.000 2.250 190 R HA 0.204 4.544 4.340 0.001 0.000 0.194 190 R C 2.165 178.504 176.300 0.064 0.000 0.927 190 R CA 0.906 57.076 56.100 0.118 0.000 1.052 190 R CB -1.099 29.261 30.300 0.100 0.000 1.055 190 R HN 0.220 nan 8.270 nan 0.000 0.537 191 G N 1.527 110.347 108.800 0.034 0.000 2.448 191 G HA2 -0.202 3.758 3.960 0.001 0.000 0.219 191 G HA3 -0.202 3.758 3.960 0.001 0.000 0.219 191 G C 1.454 176.361 174.900 0.013 0.000 1.127 191 G CA 0.344 45.450 45.100 0.010 0.000 0.766 191 G HN 0.195 nan 8.290 nan 0.000 0.552 192 L N 0.615 121.866 121.223 0.046 0.000 1.961 192 L HA 0.179 4.520 4.340 0.001 0.000 0.209 192 L C 2.988 179.908 176.870 0.083 0.000 1.075 192 L CA 1.816 56.706 54.840 0.083 0.000 0.749 192 L CB -0.237 41.941 42.059 0.199 0.000 0.890 192 L HN 0.189 nan 8.230 nan 0.000 0.433 193 A N -0.954 121.939 122.820 0.121 0.000 2.206 193 A HA 0.110 4.431 4.320 0.001 0.000 0.211 193 A C 1.985 179.604 177.584 0.058 0.000 1.158 193 A CA 0.907 53.001 52.037 0.095 0.000 0.761 193 A CB -0.890 18.179 19.000 0.114 0.000 0.801 193 A HN 0.612 nan 8.150 nan 0.000 0.473 194 G N -0.827 108.002 108.800 0.048 0.000 2.417 194 G HA2 0.185 4.146 3.960 0.001 0.000 0.212 194 G HA3 0.185 4.146 3.960 0.001 0.000 0.212 194 G C 0.854 175.763 174.900 0.016 0.000 1.187 194 G CA 0.328 45.447 45.100 0.032 0.000 0.804 194 G HN 0.369 nan 8.290 nan 0.000 0.534 195 K N 0.000 120.403 120.400 0.005 0.000 2.780 195 K HA 0.000 4.321 4.320 0.001 0.000 0.191 195 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 195 K CB 0.000 32.495 32.500 -0.007 0.000 1.064 195 K HN 0.000 nan 8.250 nan 0.000 0.543