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 2cyd_1_G DATA FIRST_RESID 1 DATA SEQUENCE MMDYLITQNG GMVFAVLAMA TATIFSGIGS AKGVGMTGEA AAALTTSQPE DATA SEQUENCE KFGQALILQL LPGTQGLYGF VIAFLIFINL GSDMSVVQGL NFLGASLPIA DATA SEQUENCE FTGLFSGIAQ GKVAAAGIQI LAKKPEHATK GIIFAAMVET YAILGFVISF DATA SEQUENCE LLVLNA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.423 176.300 0.205 0.000 1.140 1 M CA 0.000 55.388 55.300 0.147 0.000 0.988 1 M CB 0.000 32.657 32.600 0.096 0.000 1.302 2 M N 1.828 121.520 119.600 0.153 0.000 2.117 2 M HA -0.072 4.413 4.480 0.008 0.000 0.262 2 M C 1.623 178.003 176.300 0.132 0.000 1.065 2 M CA 2.417 57.810 55.300 0.156 0.000 1.114 2 M CB -0.837 31.837 32.600 0.123 0.000 1.361 2 M HN 0.583 nan 8.290 nan 0.000 0.408 3 D N -1.588 118.883 120.400 0.119 0.000 2.144 3 D HA -0.223 4.422 4.640 0.008 0.000 0.199 3 D C 1.933 178.307 176.300 0.123 0.000 0.984 3 D CA 1.190 55.250 54.000 0.100 0.000 0.834 3 D CB -0.128 40.724 40.800 0.087 0.000 0.955 3 D HN 0.509 nan 8.370 nan 0.000 0.465 4 Y N 1.486 121.807 120.300 0.036 0.000 2.163 4 Y HA -0.136 4.418 4.550 0.007 0.000 0.288 4 Y C 2.268 178.189 175.900 0.035 0.000 1.136 4 Y CA 1.331 59.448 58.100 0.028 0.000 1.147 4 Y CB -0.548 37.923 38.460 0.020 0.000 0.987 4 Y HN -0.089 nan 8.280 nan 0.000 0.509 5 L N -0.316 120.856 121.223 -0.084 0.000 2.046 5 L HA -0.229 4.116 4.340 0.008 0.000 0.208 5 L C 2.472 179.292 176.870 -0.084 0.000 1.077 5 L CA 1.573 56.322 54.840 -0.151 0.000 0.747 5 L CB -0.657 41.439 42.059 0.063 0.000 0.896 5 L HN 0.281 nan 8.230 nan 0.000 0.432 6 I N 0.008 120.580 120.570 0.003 0.000 2.091 6 I HA -0.333 3.842 4.170 0.008 0.000 0.239 6 I C 2.626 178.721 176.117 -0.037 0.000 1.061 6 I CA 2.238 63.542 61.300 0.007 0.000 1.317 6 I CB -0.539 37.478 38.000 0.028 0.000 1.031 6 I HN 0.407 nan 8.210 nan 0.000 0.401 7 T N -2.166 112.358 114.554 -0.049 0.000 3.072 7 T HA -0.052 4.303 4.350 0.008 0.000 0.266 7 T C 1.377 176.021 174.700 -0.093 0.000 1.127 7 T CA 0.608 62.679 62.100 -0.047 0.000 1.107 7 T CB 0.006 68.870 68.868 -0.007 0.000 0.910 7 T HN 0.253 nan 8.240 nan 0.000 0.513 8 Q N 0.842 120.525 119.800 -0.195 0.000 2.172 8 Q HA 0.283 4.628 4.340 0.008 0.000 0.217 8 Q C -0.243 175.651 176.000 -0.177 0.000 0.832 8 Q CA -0.221 55.443 55.803 -0.231 0.000 1.010 8 Q CB -0.109 28.341 28.738 -0.479 0.000 1.133 8 Q HN 0.593 nan 8.270 nan 0.000 0.489 9 N N 0.760 119.391 118.700 -0.116 0.000 2.699 9 N HA -0.186 4.559 4.740 0.008 0.000 0.256 9 N C 0.545 176.011 175.510 -0.073 0.000 0.993 9 N CA 0.853 53.864 53.050 -0.066 0.000 0.759 9 N CB -0.872 37.590 38.487 -0.041 0.000 0.906 9 N HN 0.454 nan 8.380 nan 0.000 0.541 10 G N -1.072 107.665 108.800 -0.105 0.000 3.440 10 G HA2 0.286 4.251 3.960 0.008 0.000 0.263 10 G HA3 0.286 4.251 3.960 0.008 0.000 0.263 10 G C 1.361 176.255 174.900 -0.011 0.000 1.236 10 G CA 0.085 45.125 45.100 -0.101 0.000 0.927 10 G HN 0.487 nan 8.290 nan 0.000 0.530 11 G N 0.933 109.782 108.800 0.082 0.000 2.462 11 G HA2 -0.271 3.693 3.960 0.008 0.000 0.220 11 G HA3 -0.271 3.693 3.960 0.008 0.000 0.220 11 G C 1.611 176.615 174.900 0.173 0.000 1.121 11 G CA 1.208 46.446 45.100 0.229 0.000 0.758 11 G HN 0.451 nan 8.290 nan 0.000 0.559 12 M N 0.980 120.614 119.600 0.055 0.000 2.116 12 M HA -0.147 4.337 4.480 0.008 0.000 0.255 12 M C 2.374 178.656 176.300 -0.030 0.000 1.075 12 M CA 1.516 56.818 55.300 0.004 0.000 1.087 12 M CB -0.588 31.994 32.600 -0.030 0.000 1.340 12 M HN 0.037 nan 8.290 nan 0.000 0.402 13 V N -0.115 119.725 119.914 -0.123 0.000 2.332 13 V HA -0.282 3.842 4.120 0.008 0.000 0.248 13 V C 2.136 178.085 176.094 -0.242 0.000 1.055 13 V CA 2.185 64.338 62.300 -0.245 0.000 1.038 13 V CB -1.068 30.512 31.823 -0.405 0.000 0.651 13 V HN 0.490 nan 8.190 nan 0.000 0.450 14 F N 0.503 120.487 119.950 0.056 0.000 2.259 14 F HA -0.007 4.524 4.527 0.007 0.000 0.298 14 F C 2.418 178.271 175.800 0.088 0.000 1.088 14 F CA 1.015 59.062 58.000 0.077 0.000 1.358 14 F CB -0.614 38.437 39.000 0.085 0.000 1.040 14 F HN 0.094 nan 8.300 nan 0.000 0.505 15 A N -0.017 122.930 122.820 0.212 0.000 1.930 15 A HA -0.079 4.245 4.320 0.008 0.000 0.217 15 A C 2.299 179.883 177.584 -0.001 0.000 1.175 15 A CA 1.535 53.613 52.037 0.068 0.000 0.627 15 A CB -1.087 17.853 19.000 -0.101 0.000 0.815 15 A HN 0.159 nan 8.150 nan 0.000 0.443 16 V N 0.221 120.137 119.914 0.004 0.000 2.295 16 V HA -0.259 3.865 4.120 0.008 0.000 0.246 16 V C 2.550 178.667 176.094 0.038 0.000 1.049 16 V CA 1.942 64.246 62.300 0.006 0.000 1.024 16 V CB -0.795 31.024 31.823 -0.008 0.000 0.648 16 V HN 0.572 nan 8.190 nan 0.000 0.447 17 L N 0.001 121.261 121.223 0.062 0.000 2.079 17 L HA -0.198 4.146 4.340 0.008 0.000 0.210 17 L C 2.713 179.668 176.870 0.142 0.000 1.081 17 L CA 1.490 56.394 54.840 0.107 0.000 0.752 17 L CB -0.765 41.382 42.059 0.146 0.000 0.896 17 L HN 0.390 nan 8.230 nan 0.000 0.433 18 A N -0.155 122.755 122.820 0.151 0.000 1.877 18 A HA -0.248 4.077 4.320 0.008 0.000 0.216 18 A C 2.292 179.945 177.584 0.115 0.000 1.186 18 A CA 1.833 53.966 52.037 0.160 0.000 0.620 18 A CB -0.453 18.659 19.000 0.185 0.000 0.822 18 A HN 0.335 nan 8.150 nan 0.000 0.443 19 M N -0.600 119.038 119.600 0.063 0.000 2.117 19 M HA -0.144 4.341 4.480 0.008 0.000 0.262 19 M C 2.560 178.893 176.300 0.054 0.000 1.065 19 M CA 1.413 56.736 55.300 0.040 0.000 1.114 19 M CB -0.452 32.152 32.600 0.006 0.000 1.361 19 M HN 0.488 nan 8.290 nan 0.000 0.408 20 A N 0.070 122.924 122.820 0.057 0.000 1.883 20 A HA -0.176 4.148 4.320 0.008 0.000 0.217 20 A C 2.201 179.827 177.584 0.070 0.000 1.186 20 A CA 2.413 54.479 52.037 0.047 0.000 0.624 20 A CB -1.253 17.774 19.000 0.046 0.000 0.822 20 A HN 0.473 nan 8.150 nan 0.000 0.444 21 T N 0.350 114.992 114.554 0.147 0.000 2.674 21 T HA -0.034 4.321 4.350 0.008 0.000 0.265 21 T C 2.267 177.095 174.700 0.213 0.000 1.039 21 T CA 1.794 64.049 62.100 0.259 0.000 1.150 21 T CB -0.613 68.433 68.868 0.297 0.000 0.864 21 T HN 0.631 nan 8.240 nan 0.000 0.427 22 A N 1.446 124.360 122.820 0.157 0.000 1.892 22 A HA -0.189 4.136 4.320 0.008 0.000 0.218 22 A C 2.559 180.221 177.584 0.129 0.000 1.188 22 A CA 2.379 54.504 52.037 0.146 0.000 0.631 22 A CB -1.354 17.733 19.000 0.146 0.000 0.822 22 A HN 0.517 nan 8.150 nan 0.000 0.447 23 T N 0.038 114.650 114.554 0.096 0.000 2.701 23 T HA -0.042 4.313 4.350 0.008 0.000 0.263 23 T C 1.857 176.562 174.700 0.008 0.000 1.040 23 T CA 1.441 63.591 62.100 0.085 0.000 1.147 23 T CB -0.391 68.524 68.868 0.079 0.000 0.865 23 T HN 0.398 nan 8.240 nan 0.000 0.426 24 I N 0.180 120.699 120.570 -0.085 0.000 2.113 24 I HA -0.137 4.037 4.170 0.008 0.000 0.238 24 I C 2.073 177.980 176.117 -0.349 0.000 1.070 24 I CA 1.640 62.771 61.300 -0.282 0.000 1.332 24 I CB -0.383 37.321 38.000 -0.495 0.000 1.044 24 I HN 0.156 nan 8.210 nan 0.000 0.402 25 F N 0.739 120.605 119.950 -0.140 0.000 2.206 25 F HA -0.200 4.332 4.527 0.007 0.000 0.298 25 F C 2.927 178.637 175.800 -0.150 0.000 1.090 25 F CA 1.400 59.262 58.000 -0.229 0.000 1.323 25 F CB -0.754 37.910 39.000 -0.559 0.000 1.028 25 F HN 0.117 nan 8.300 nan 0.000 0.492 26 S N -0.049 115.692 115.700 0.069 0.000 2.368 26 S HA -0.097 4.378 4.470 0.008 0.000 0.224 26 S C 2.387 177.003 174.600 0.028 0.000 1.029 26 S CA 1.064 59.310 58.200 0.077 0.000 0.988 26 S CB -1.444 61.836 63.200 0.134 0.000 0.838 26 S HN 0.350 nan 8.310 nan 0.000 0.462 27 G N 1.977 110.776 108.800 -0.001 0.000 2.418 27 G HA2 -0.072 3.892 3.960 0.008 0.000 0.217 27 G HA3 -0.072 3.892 3.960 0.008 0.000 0.217 27 G C 1.425 176.293 174.900 -0.053 0.000 1.158 27 G CA 0.968 46.049 45.100 -0.032 0.000 0.771 27 G HN 0.561 nan 8.290 nan 0.000 0.545 28 I N 1.286 121.810 120.570 -0.076 0.000 2.179 28 I HA -0.109 4.065 4.170 0.008 0.000 0.242 28 I C 3.109 179.198 176.117 -0.047 0.000 1.088 28 I CA 1.020 62.276 61.300 -0.073 0.000 1.357 28 I CB -0.532 37.411 38.000 -0.095 0.000 1.051 28 I HN 0.248 nan 8.210 nan 0.000 0.409 29 G N -0.074 108.707 108.800 -0.031 0.000 2.476 29 G HA2 -0.264 3.701 3.960 0.008 0.000 0.218 29 G HA3 -0.264 3.701 3.960 0.008 0.000 0.218 29 G C 1.782 176.675 174.900 -0.012 0.000 1.164 29 G CA 1.158 46.246 45.100 -0.019 0.000 0.768 29 G HN 0.352 nan 8.290 nan 0.000 0.560 30 S N 0.759 116.449 115.700 -0.017 0.000 2.368 30 S HA 0.079 4.553 4.470 0.008 0.000 0.224 30 S C 2.814 177.392 174.600 -0.035 0.000 1.029 30 S CA 1.110 59.292 58.200 -0.030 0.000 0.988 30 S CB -0.370 62.800 63.200 -0.051 0.000 0.838 30 S HN 0.597 nan 8.310 nan 0.000 0.462 31 A N 1.739 124.535 122.820 -0.039 0.000 1.883 31 A HA -0.171 4.153 4.320 0.008 0.000 0.217 31 A C 2.052 179.619 177.584 -0.029 0.000 1.186 31 A CA 1.645 53.659 52.037 -0.039 0.000 0.624 31 A CB -0.443 18.530 19.000 -0.044 0.000 0.822 31 A HN 0.440 nan 8.150 nan 0.000 0.444 32 K N -1.051 119.332 120.400 -0.027 0.000 2.025 32 K HA -0.053 4.271 4.320 0.008 0.000 0.207 32 K C 2.210 178.804 176.600 -0.010 0.000 1.049 32 K CA 1.045 57.321 56.287 -0.019 0.000 0.933 32 K CB -0.446 32.040 32.500 -0.022 0.000 0.714 32 K HN 0.457 nan 8.250 nan 0.000 0.438 33 G N 0.809 109.605 108.800 -0.007 0.000 2.414 33 G HA2 -0.205 3.760 3.960 0.008 0.000 0.215 33 G HA3 -0.205 3.760 3.960 0.008 0.000 0.215 33 G C 1.572 176.469 174.900 -0.005 0.000 1.188 33 G CA 0.685 45.786 45.100 0.002 0.000 0.783 33 G HN 0.086 nan 8.290 nan 0.000 0.537 34 V N 1.659 121.563 119.914 -0.017 0.000 2.343 34 V HA -0.080 4.045 4.120 0.008 0.000 0.247 34 V C 3.133 179.217 176.094 -0.016 0.000 1.051 34 V CA 2.000 64.286 62.300 -0.023 0.000 1.036 34 V CB -1.046 30.754 31.823 -0.037 0.000 0.654 34 V HN 0.444 nan 8.190 nan 0.000 0.451 35 G N -0.741 108.051 108.800 -0.015 0.000 2.459 35 G HA2 -0.359 3.606 3.960 0.008 0.000 0.217 35 G HA3 -0.359 3.606 3.960 0.008 0.000 0.217 35 G C 1.655 176.554 174.900 -0.002 0.000 1.183 35 G CA 1.269 46.363 45.100 -0.009 0.000 0.776 35 G HN 0.450 nan 8.290 nan 0.000 0.552 36 M N 0.552 120.152 119.600 -0.000 0.000 2.080 36 M HA -0.105 4.379 4.480 0.008 0.000 0.260 36 M C 2.576 178.881 176.300 0.007 0.000 1.068 36 M CA 2.195 57.498 55.300 0.006 0.000 1.109 36 M CB -0.350 32.255 32.600 0.009 0.000 1.342 36 M HN 0.226 nan 8.290 nan 0.000 0.405 37 T N 0.076 114.633 114.554 0.005 0.000 2.821 37 T HA -0.048 4.307 4.350 0.008 0.000 0.267 37 T C 1.687 176.390 174.700 0.004 0.000 1.046 37 T CA 1.329 63.432 62.100 0.005 0.000 1.139 37 T CB -0.967 67.900 68.868 -0.000 0.000 0.871 37 T HN 0.695 nan 8.240 nan 0.000 0.454 38 G N 1.633 110.435 108.800 0.002 0.000 2.476 38 G HA2 -0.264 3.701 3.960 0.008 0.000 0.218 38 G HA3 -0.264 3.701 3.960 0.008 0.000 0.218 38 G C 1.437 176.348 174.900 0.019 0.000 1.164 38 G CA 0.953 46.059 45.100 0.010 0.000 0.768 38 G HN 0.536 nan 8.290 nan 0.000 0.560 39 E N 0.553 120.761 120.200 0.014 0.000 2.058 39 E HA -0.081 4.273 4.350 0.008 0.000 0.194 39 E C 2.952 179.564 176.600 0.020 0.000 0.997 39 E CA 0.870 57.280 56.400 0.016 0.000 0.801 39 E CB -0.236 29.471 29.700 0.012 0.000 0.746 39 E HN 0.429 nan 8.360 nan 0.000 0.450 40 A N 1.482 124.313 122.820 0.018 0.000 1.902 40 A HA -0.102 4.223 4.320 0.008 0.000 0.217 40 A C 2.397 179.997 177.584 0.027 0.000 1.181 40 A CA 1.682 53.731 52.037 0.021 0.000 0.623 40 A CB -0.639 18.372 19.000 0.019 0.000 0.818 40 A HN 0.294 nan 8.150 nan 0.000 0.443 41 A N -0.102 122.735 122.820 0.028 0.000 1.902 41 A HA 0.170 4.494 4.320 0.008 0.000 0.217 41 A C 2.519 180.140 177.584 0.063 0.000 1.181 41 A CA 2.081 54.142 52.037 0.040 0.000 0.623 41 A CB -1.062 17.955 19.000 0.027 0.000 0.818 41 A HN 1.060 nan 8.150 nan 0.000 0.443 42 A N -0.008 122.846 122.820 0.057 0.000 1.883 42 A HA 0.096 4.420 4.320 0.008 0.000 0.217 42 A C 2.532 180.141 177.584 0.041 0.000 1.186 42 A CA 2.348 54.418 52.037 0.055 0.000 0.624 42 A CB -1.124 17.899 19.000 0.040 0.000 0.822 42 A HN 1.103 nan 8.150 nan 0.000 0.444 43 A N -0.488 122.352 122.820 0.032 0.000 1.883 43 A HA -0.089 4.235 4.320 0.008 0.000 0.217 43 A C 2.157 179.759 177.584 0.029 0.000 1.186 43 A CA 1.855 53.907 52.037 0.026 0.000 0.624 43 A CB -0.727 18.285 19.000 0.021 0.000 0.822 43 A HN 0.795 nan 8.150 nan 0.000 0.444 44 L N -0.073 121.171 121.223 0.036 0.000 2.042 44 L HA -0.135 4.210 4.340 0.008 0.000 0.210 44 L C 2.377 179.274 176.870 0.046 0.000 1.076 44 L CA 2.840 57.703 54.840 0.039 0.000 0.749 44 L CB -1.065 41.020 42.059 0.043 0.000 0.893 44 L HN 0.378 nan 8.230 nan 0.000 0.432 45 T N -1.258 113.331 114.554 0.059 0.000 2.881 45 T HA -0.163 4.192 4.350 0.008 0.000 0.270 45 T C 1.739 176.457 174.700 0.030 0.000 1.068 45 T CA 1.573 63.710 62.100 0.062 0.000 1.131 45 T CB -0.691 68.229 68.868 0.087 0.000 0.871 45 T HN 0.710 nan 8.240 nan 0.000 0.479 46 T N 0.282 114.850 114.554 0.024 0.000 3.007 46 T HA -0.057 4.297 4.350 0.008 0.000 0.270 46 T C 2.042 176.748 174.700 0.010 0.000 1.107 46 T CA 1.444 63.551 62.100 0.012 0.000 1.118 46 T CB -0.264 68.610 68.868 0.010 0.000 0.889 46 T HN 0.499 nan 8.240 nan 0.000 0.506 47 S N -0.242 115.468 115.700 0.016 0.000 2.619 47 S HA 0.263 4.738 4.470 0.008 0.000 0.238 47 S C 0.775 175.386 174.600 0.018 0.000 1.068 47 S CA -0.661 57.548 58.200 0.014 0.000 0.926 47 S CB 0.066 63.274 63.200 0.015 0.000 0.864 47 S HN 0.530 nan 8.310 nan 0.000 0.493 48 Q N 1.876 121.692 119.800 0.026 0.000 2.965 48 Q HA 0.371 4.716 4.340 0.008 0.000 0.288 48 Q C -2.340 173.687 176.000 0.045 0.000 0.974 48 Q CA -1.955 53.867 55.803 0.031 0.000 0.849 48 Q CB 1.919 30.677 28.738 0.033 0.000 1.280 48 Q HN 0.341 nan 8.270 nan 0.000 0.441 49 P HA -0.207 nan 4.420 nan 0.000 0.226 49 P C 0.899 178.243 177.300 0.074 0.000 1.153 49 P CA 1.081 64.207 63.100 0.042 0.000 0.777 49 P CB 0.370 32.065 31.700 -0.008 0.000 0.794 50 E N 1.466 121.700 120.200 0.057 0.000 2.409 50 E HA -0.151 4.204 4.350 0.008 0.000 0.198 50 E C 0.939 177.593 176.600 0.089 0.000 1.024 50 E CA 0.894 57.333 56.400 0.064 0.000 0.861 50 E CB -0.524 29.198 29.700 0.037 0.000 0.788 50 E HN 0.284 nan 8.360 nan 0.000 0.521 51 K N 0.107 120.565 120.400 0.096 0.000 2.446 51 K HA 0.113 4.438 4.320 0.008 0.000 0.203 51 K C 1.040 177.702 176.600 0.103 0.000 1.027 51 K CA -0.316 56.018 56.287 0.079 0.000 1.166 51 K CB -0.176 32.356 32.500 0.054 0.000 0.869 51 K HN 0.005 nan 8.250 nan 0.000 0.504 52 F N 1.492 121.440 119.950 -0.004 0.000 2.069 52 F HA -0.166 4.365 4.527 0.007 0.000 0.298 52 F C 2.047 177.843 175.800 -0.007 0.000 1.113 52 F CA 2.031 60.028 58.000 -0.005 0.000 1.214 52 F CB -0.660 38.335 39.000 -0.007 0.000 0.978 52 F HN 0.074 nan 8.300 nan 0.000 0.474 53 G N -0.172 108.536 108.800 -0.153 0.000 2.446 53 G HA2 -0.264 3.701 3.960 0.008 0.000 0.217 53 G HA3 -0.264 3.701 3.960 0.008 0.000 0.217 53 G C 1.525 176.290 174.900 -0.225 0.000 1.168 53 G CA 0.839 45.787 45.100 -0.253 0.000 0.771 53 G HN 0.398 nan 8.290 nan 0.000 0.551 54 Q N 0.339 120.065 119.800 -0.122 0.000 2.079 54 Q HA -0.019 4.325 4.340 0.008 0.000 0.200 54 Q C 3.033 178.968 176.000 -0.109 0.000 0.974 54 Q CA 1.366 57.115 55.803 -0.090 0.000 0.840 54 Q CB -0.575 28.138 28.738 -0.041 0.000 0.898 54 Q HN 0.462 nan 8.270 nan 0.000 0.430 55 A N 0.857 123.604 122.820 -0.122 0.000 1.933 55 A HA -0.168 4.156 4.320 0.008 0.000 0.218 55 A C 2.110 179.589 177.584 -0.175 0.000 1.175 55 A CA 1.134 53.106 52.037 -0.109 0.000 0.628 55 A CB -0.570 18.395 19.000 -0.058 0.000 0.814 55 A HN 0.301 nan 8.150 nan 0.000 0.444 56 L N -0.061 120.961 121.223 -0.334 0.000 2.046 56 L HA -0.100 4.245 4.340 0.008 0.000 0.208 56 L C 2.249 179.000 176.870 -0.198 0.000 1.077 56 L CA 1.610 56.242 54.840 -0.346 0.000 0.747 56 L CB -0.516 41.192 42.059 -0.584 0.000 0.896 56 L HN 0.448 nan 8.230 nan 0.000 0.432 57 I N -1.328 119.141 120.570 -0.168 0.000 2.179 57 I HA -0.346 3.829 4.170 0.008 0.000 0.242 57 I C 2.369 178.438 176.117 -0.080 0.000 1.088 57 I CA 1.257 62.490 61.300 -0.110 0.000 1.357 57 I CB -0.315 37.631 38.000 -0.090 0.000 1.051 57 I HN 0.223 nan 8.210 nan 0.000 0.409 58 L N 0.003 121.185 121.223 -0.069 0.000 2.042 58 L HA -0.276 4.069 4.340 0.008 0.000 0.210 58 L C 2.683 179.530 176.870 -0.038 0.000 1.076 58 L CA 1.469 56.286 54.840 -0.037 0.000 0.749 58 L CB -0.562 41.484 42.059 -0.020 0.000 0.893 58 L HN 0.363 nan 8.230 nan 0.000 0.432 59 Q N 0.100 119.865 119.800 -0.058 0.000 2.170 59 Q HA -0.188 4.157 4.340 0.008 0.000 0.203 59 Q C 2.293 178.259 176.000 -0.057 0.000 0.976 59 Q CA 1.154 56.926 55.803 -0.051 0.000 0.858 59 Q CB 0.052 28.754 28.738 -0.061 0.000 0.907 59 Q HN 0.558 nan 8.270 nan 0.000 0.433 60 L N 0.038 121.218 121.223 -0.071 0.000 2.156 60 L HA -0.178 4.166 4.340 0.008 0.000 0.208 60 L C 2.096 178.925 176.870 -0.069 0.000 1.095 60 L CA 0.094 54.888 54.840 -0.076 0.000 0.770 60 L CB -0.361 41.647 42.059 -0.086 0.000 0.914 60 L HN 0.264 nan 8.230 nan 0.000 0.439 61 L N 0.582 121.776 121.223 -0.049 0.000 1.997 61 L HA -0.170 4.174 4.340 0.008 0.000 0.216 61 L C -0.260 176.593 176.870 -0.029 0.000 1.074 61 L CA 2.330 57.150 54.840 -0.032 0.000 0.763 61 L CB -2.335 39.721 42.059 -0.006 0.000 0.890 61 L HN 0.198 nan 8.230 nan 0.000 0.434 62 P HA -0.015 nan 4.420 nan 0.000 0.239 62 P C 1.396 178.667 177.300 -0.047 0.000 1.184 62 P CA 1.116 64.209 63.100 -0.012 0.000 0.760 62 P CB -0.230 31.470 31.700 0.000 0.000 0.884 63 G N -0.164 108.589 108.800 -0.077 0.000 2.650 63 G HA2 -0.145 3.819 3.960 0.008 0.000 0.214 63 G HA3 -0.145 3.819 3.960 0.008 0.000 0.214 63 G C 1.377 176.168 174.900 -0.180 0.000 1.136 63 G CA 0.991 46.025 45.100 -0.110 0.000 0.789 63 G HN 0.337 nan 8.290 nan 0.000 0.536 64 T N -1.351 113.063 114.554 -0.233 0.000 2.904 64 T HA -0.072 4.282 4.350 0.008 0.000 0.267 64 T C 2.191 176.485 174.700 -0.677 0.000 1.059 64 T CA 1.285 63.094 62.100 -0.485 0.000 1.137 64 T CB -0.143 68.427 68.868 -0.495 0.000 0.879 64 T HN 0.220 nan 8.240 nan 0.000 0.467 65 Q N 1.598 121.225 119.800 -0.289 0.000 2.077 65 Q HA 0.046 4.391 4.340 0.008 0.000 0.206 65 Q C 2.652 178.632 176.000 -0.033 0.000 0.989 65 Q CA 2.145 57.914 55.803 -0.057 0.000 0.853 65 Q CB -1.167 27.609 28.738 0.063 0.000 0.907 65 Q HN 0.700 nan 8.270 nan 0.000 0.418 66 G N -0.375 108.384 108.800 -0.068 0.000 2.422 66 G HA2 -0.178 3.786 3.960 0.008 0.000 0.218 66 G HA3 -0.178 3.786 3.960 0.008 0.000 0.218 66 G C 1.273 176.176 174.900 0.004 0.000 1.140 66 G CA 0.550 45.641 45.100 -0.014 0.000 0.775 66 G HN 0.255 nan 8.290 nan 0.000 0.545 67 L N -1.003 120.142 121.223 -0.130 0.000 2.072 67 L HA -0.016 4.328 4.340 0.008 0.000 0.205 67 L C 2.649 179.554 176.870 0.058 0.000 1.079 67 L CA 0.831 55.614 54.840 -0.096 0.000 0.752 67 L CB -0.486 41.422 42.059 -0.252 0.000 0.906 67 L HN 0.269 nan 8.230 nan 0.000 0.436 68 Y N -0.080 120.225 120.300 0.009 0.000 2.128 68 Y HA -0.233 4.321 4.550 0.007 0.000 0.284 68 Y C 2.661 178.741 175.900 0.301 0.000 1.154 68 Y CA 0.589 58.695 58.100 0.010 0.000 1.149 68 Y CB -0.786 37.646 38.460 -0.046 0.000 0.976 68 Y HN 0.202 nan 8.280 nan 0.000 0.505 69 G N -0.045 108.992 108.800 0.396 0.000 2.446 69 G HA2 -0.334 3.630 3.960 0.008 0.000 0.217 69 G HA3 -0.334 3.630 3.960 0.008 0.000 0.217 69 G C 1.485 176.566 174.900 0.301 0.000 1.168 69 G CA 0.965 46.256 45.100 0.319 0.000 0.771 69 G HN 0.433 nan 8.290 nan 0.000 0.551 70 F N 1.260 121.298 119.950 0.147 0.000 2.095 70 F HA -0.131 4.401 4.527 0.007 0.000 0.298 70 F C 2.715 178.641 175.800 0.209 0.000 1.104 70 F CA 1.673 59.747 58.000 0.123 0.000 1.232 70 F CB -0.333 38.693 39.000 0.042 0.000 0.987 70 F HN 0.012 nan 8.300 nan 0.000 0.475 71 V N 0.733 120.858 119.914 0.353 0.000 2.295 71 V HA -0.327 3.797 4.120 0.008 0.000 0.246 71 V C 2.477 178.782 176.094 0.351 0.000 1.049 71 V CA 1.657 64.175 62.300 0.363 0.000 1.024 71 V CB -0.682 31.451 31.823 0.517 0.000 0.648 71 V HN 0.335 nan 8.190 nan 0.000 0.447 72 I N 0.585 121.391 120.570 0.394 0.000 2.163 72 I HA -0.246 3.928 4.170 0.008 0.000 0.243 72 I C 2.727 178.918 176.117 0.125 0.000 1.085 72 I CA 2.023 63.472 61.300 0.248 0.000 1.347 72 I CB -1.672 36.475 38.000 0.245 0.000 1.044 72 I HN 0.321 nan 8.210 nan 0.000 0.408 73 A N 0.362 123.231 122.820 0.081 0.000 1.883 73 A HA -0.280 4.045 4.320 0.008 0.000 0.217 73 A C 2.316 179.882 177.584 -0.030 0.000 1.186 73 A CA 1.659 53.694 52.037 -0.003 0.000 0.624 73 A CB -1.148 17.820 19.000 -0.053 0.000 0.822 73 A HN 0.383 nan 8.150 nan 0.000 0.444 74 F N 0.149 119.954 119.950 -0.241 0.000 2.234 74 F HA -0.036 4.495 4.527 0.008 0.000 0.299 74 F C 1.854 177.658 175.800 0.007 0.000 1.087 74 F CA 1.297 59.191 58.000 -0.177 0.000 1.340 74 F CB -0.149 38.657 39.000 -0.324 0.000 1.031 74 F HN 0.130 nan 8.300 nan 0.000 0.500 75 L N -0.348 120.921 121.223 0.075 0.000 2.056 75 L HA -0.213 4.132 4.340 0.008 0.000 0.207 75 L C 2.363 179.163 176.870 -0.116 0.000 1.078 75 L CA 1.194 56.027 54.840 -0.011 0.000 0.749 75 L CB -0.589 41.477 42.059 0.011 0.000 0.901 75 L HN 0.119 nan 8.230 nan 0.000 0.433 76 I N -1.073 119.431 120.570 -0.110 0.000 2.179 76 I HA -0.343 3.831 4.170 0.008 0.000 0.242 76 I C 2.467 178.378 176.117 -0.344 0.000 1.088 76 I CA 1.407 62.541 61.300 -0.277 0.000 1.357 76 I CB -0.380 37.459 38.000 -0.269 0.000 1.051 76 I HN 0.135 nan 8.210 nan 0.000 0.409 77 F N 2.334 122.047 119.950 -0.395 0.000 2.091 77 F HA -0.261 4.271 4.527 0.008 0.000 0.299 77 F C 2.288 177.835 175.800 -0.422 0.000 1.103 77 F CA 2.105 59.855 58.000 -0.416 0.000 1.228 77 F CB -0.370 38.350 39.000 -0.465 0.000 0.984 77 F HN 0.078 nan 8.300 nan 0.000 0.477 78 I N -2.033 118.230 120.570 -0.512 0.000 3.291 78 I HA -0.073 4.101 4.170 0.008 0.000 0.279 78 I C 0.905 176.823 176.117 -0.331 0.000 1.294 78 I CA 1.122 62.135 61.300 -0.477 0.000 1.428 78 I CB -0.626 37.158 38.000 -0.359 0.000 1.070 78 I HN 0.124 nan 8.210 nan 0.000 0.478 79 N N 0.966 119.485 118.700 -0.301 0.000 2.238 79 N HA 0.211 4.956 4.740 0.008 0.000 0.222 79 N C 0.605 175.989 175.510 -0.211 0.000 1.133 79 N CA -0.159 52.787 53.050 -0.174 0.000 0.854 79 N CB 0.698 39.178 38.487 -0.012 0.000 1.041 79 N HN 0.218 nan 8.380 nan 0.000 0.510 80 L N 0.346 121.354 121.223 -0.357 0.000 2.636 80 L HA 0.403 4.747 4.340 0.008 0.000 0.163 80 L C 1.183 177.941 176.870 -0.187 0.000 1.052 80 L CA 0.737 55.384 54.840 -0.322 0.000 1.170 80 L CB -0.590 41.222 42.059 -0.412 0.000 1.864 80 L HN 0.292 nan 8.230 nan 0.000 0.472 81 G N -2.128 106.572 108.800 -0.166 0.000 2.435 81 G HA2 0.132 4.096 3.960 0.008 0.000 0.603 81 G HA3 0.132 4.096 3.960 0.008 0.000 0.603 81 G C -0.036 174.823 174.900 -0.069 0.000 1.496 81 G CA -0.020 45.018 45.100 -0.103 0.000 0.896 81 G HN 0.759 nan 8.290 nan 0.000 0.657 82 S N -0.486 115.179 115.700 -0.058 0.000 2.593 82 S HA 0.069 4.544 4.470 0.008 0.000 0.217 82 S C 1.325 175.908 174.600 -0.029 0.000 0.966 82 S CA 1.262 59.436 58.200 -0.043 0.000 0.914 82 S CB 0.153 63.329 63.200 -0.041 0.000 0.776 82 S HN 0.864 nan 8.310 nan 0.000 0.523 83 D N 0.680 121.066 120.400 -0.024 0.000 2.328 83 D HA 0.082 4.726 4.640 0.008 0.000 0.226 83 D C 0.568 176.866 176.300 -0.003 0.000 1.066 83 D CA -0.223 53.767 54.000 -0.016 0.000 0.861 83 D CB -0.431 40.359 40.800 -0.017 0.000 0.912 83 D HN 0.416 nan 8.370 nan 0.000 0.521 84 M N 1.945 121.551 119.600 0.009 0.000 2.238 84 M HA 0.050 4.534 4.480 0.008 0.000 0.350 84 M C 0.187 176.514 176.300 0.045 0.000 1.321 84 M CA -0.167 55.160 55.300 0.044 0.000 1.097 84 M CB 0.668 33.314 32.600 0.077 0.000 1.713 84 M HN 0.032 nan 8.290 nan 0.000 0.455 85 S N 3.471 119.197 115.700 0.043 0.000 2.632 85 S HA 0.208 4.682 4.470 0.008 0.000 0.267 85 S C 0.910 175.553 174.600 0.072 0.000 1.276 85 S CA -1.074 57.147 58.200 0.036 0.000 0.998 85 S CB 1.317 64.523 63.200 0.009 0.000 0.953 85 S HN 0.642 nan 8.310 nan 0.000 0.547 86 V N 1.874 121.831 119.914 0.071 0.000 2.343 86 V HA -0.145 3.979 4.120 0.008 0.000 0.247 86 V C 2.523 178.614 176.094 -0.006 0.000 1.051 86 V CA 1.775 64.135 62.300 0.100 0.000 1.036 86 V CB -0.923 30.957 31.823 0.096 0.000 0.654 86 V HN 0.799 nan 8.190 nan 0.000 0.451 87 V N -0.358 119.537 119.914 -0.032 0.000 2.252 87 V HA -0.395 3.730 4.120 0.008 0.000 0.249 87 V C 2.424 178.476 176.094 -0.070 0.000 1.056 87 V CA 2.627 64.886 62.300 -0.068 0.000 1.022 87 V CB -0.656 31.131 31.823 -0.061 0.000 0.641 87 V HN 0.618 nan 8.190 nan 0.000 0.445 88 Q N -0.276 119.501 119.800 -0.038 0.000 2.084 88 Q HA -0.153 4.191 4.340 0.008 0.000 0.202 88 Q C 2.277 178.301 176.000 0.040 0.000 0.978 88 Q CA 1.901 57.664 55.803 -0.067 0.000 0.844 88 Q CB -0.502 28.226 28.738 -0.016 0.000 0.898 88 Q HN 0.675 nan 8.270 nan 0.000 0.426 89 G N 1.083 109.996 108.800 0.189 0.000 2.446 89 G HA2 -0.264 3.701 3.960 0.008 0.000 0.217 89 G HA3 -0.264 3.701 3.960 0.008 0.000 0.217 89 G C 1.379 176.427 174.900 0.247 0.000 1.168 89 G CA 0.910 46.218 45.100 0.346 0.000 0.771 89 G HN 0.326 nan 8.290 nan 0.000 0.551 90 L N 0.408 121.628 121.223 -0.004 0.000 2.083 90 L HA -0.096 4.249 4.340 0.008 0.000 0.209 90 L C 2.749 179.587 176.870 -0.052 0.000 1.083 90 L CA 0.825 55.586 54.840 -0.132 0.000 0.752 90 L CB -0.461 41.426 42.059 -0.287 0.000 0.899 90 L HN 0.136 nan 8.230 nan 0.000 0.433 91 N N 0.157 118.800 118.700 -0.094 0.000 2.104 91 N HA -0.184 4.561 4.740 0.008 0.000 0.190 91 N C 1.810 177.243 175.510 -0.129 0.000 1.024 91 N CA 1.516 54.470 53.050 -0.160 0.000 0.853 91 N CB -0.450 37.866 38.487 -0.285 0.000 1.008 91 N HN 0.254 nan 8.380 nan 0.000 0.424 92 F N 0.521 120.473 119.950 0.003 0.000 2.134 92 F HA -0.139 4.392 4.527 0.007 0.000 0.299 92 F C 2.197 178.025 175.800 0.047 0.000 1.097 92 F CA 0.304 58.315 58.000 0.018 0.000 1.264 92 F CB -0.258 38.759 39.000 0.029 0.000 1.001 92 F HN 0.027 nan 8.300 nan 0.000 0.479 93 L N 0.536 121.911 121.223 0.253 0.000 2.046 93 L HA -0.076 4.268 4.340 0.008 0.000 0.208 93 L C 2.424 179.380 176.870 0.144 0.000 1.077 93 L CA 2.131 57.092 54.840 0.201 0.000 0.747 93 L CB -1.467 40.706 42.059 0.191 0.000 0.896 93 L HN 0.100 nan 8.230 nan 0.000 0.432 94 G N -1.186 107.664 108.800 0.083 0.000 2.421 94 G HA2 -0.251 3.713 3.960 0.008 0.000 0.216 94 G HA3 -0.251 3.713 3.960 0.008 0.000 0.216 94 G C 1.623 176.567 174.900 0.073 0.000 1.171 94 G CA 0.822 45.955 45.100 0.055 0.000 0.775 94 G HN 0.629 nan 8.290 nan 0.000 0.543 95 A N 1.212 124.071 122.820 0.066 0.000 1.978 95 A HA -0.078 4.246 4.320 0.008 0.000 0.220 95 A C 2.699 180.349 177.584 0.110 0.000 1.170 95 A CA 2.671 54.749 52.037 0.068 0.000 0.636 95 A CB -0.674 18.363 19.000 0.061 0.000 0.810 95 A HN 0.820 nan 8.150 nan 0.000 0.448 96 S N -0.433 115.355 115.700 0.147 0.000 2.461 96 S HA 0.036 4.510 4.470 0.008 0.000 0.228 96 S C 1.794 176.497 174.600 0.172 0.000 1.005 96 S CA 0.956 59.252 58.200 0.160 0.000 0.942 96 S CB -0.594 62.709 63.200 0.172 0.000 0.776 96 S HN 0.474 nan 8.310 nan 0.000 0.514 97 L N 1.299 122.634 121.223 0.187 0.000 2.017 97 L HA 0.025 4.369 4.340 0.008 0.000 0.208 97 L C -0.512 176.526 176.870 0.280 0.000 1.073 97 L CA 1.188 56.191 54.840 0.271 0.000 0.745 97 L CB -1.871 40.333 42.059 0.242 0.000 0.894 97 L HN 0.256 nan 8.230 nan 0.000 0.432 98 P HA -0.225 nan 4.420 nan 0.000 0.214 98 P C 1.770 179.197 177.300 0.212 0.000 1.163 98 P CA 1.415 64.628 63.100 0.188 0.000 0.889 98 P CB 0.033 31.811 31.700 0.130 0.000 0.790 99 I N -0.516 120.173 120.570 0.199 0.000 2.286 99 I HA -0.173 4.001 4.170 0.008 0.000 0.248 99 I C 2.030 178.261 176.117 0.189 0.000 1.115 99 I CA 1.076 62.516 61.300 0.234 0.000 1.392 99 I CB -1.322 36.855 38.000 0.295 0.000 1.065 99 I HN -0.169 nan 8.210 nan 0.000 0.418 100 A N 0.016 122.902 122.820 0.110 0.000 1.873 100 A HA -0.243 4.081 4.320 0.008 0.000 0.218 100 A C 2.170 179.615 177.584 -0.231 0.000 1.193 100 A CA 2.373 54.355 52.037 -0.092 0.000 0.629 100 A CB -1.249 17.578 19.000 -0.290 0.000 0.826 100 A HN 0.447 nan 8.150 nan 0.000 0.447 101 F N 0.014 120.068 119.950 0.173 0.000 2.374 101 F HA -0.017 4.514 4.527 0.007 0.000 0.291 101 F C 2.892 178.897 175.800 0.343 0.000 1.084 101 F CA 1.358 59.496 58.000 0.230 0.000 1.413 101 F CB -0.584 38.506 39.000 0.151 0.000 1.099 101 F HN 0.331 nan 8.300 nan 0.000 0.534 102 T N -2.065 112.722 114.554 0.389 0.000 2.788 102 T HA -0.091 4.264 4.350 0.008 0.000 0.268 102 T C 2.326 177.215 174.700 0.315 0.000 1.044 102 T CA 1.262 63.564 62.100 0.337 0.000 1.139 102 T CB -1.203 67.830 68.868 0.274 0.000 0.867 102 T HN 0.284 nan 8.240 nan 0.000 0.454 103 G N 1.779 110.737 108.800 0.263 0.000 2.433 103 G HA2 -0.097 3.867 3.960 0.008 0.000 0.216 103 G HA3 -0.097 3.867 3.960 0.008 0.000 0.216 103 G C 1.439 176.434 174.900 0.159 0.000 1.186 103 G CA 0.989 46.219 45.100 0.216 0.000 0.779 103 G HN 0.490 nan 8.290 nan 0.000 0.543 104 L N -0.265 121.031 121.223 0.121 0.000 1.970 104 L HA 0.023 4.367 4.340 0.008 0.000 0.212 104 L C 2.607 179.435 176.870 -0.069 0.000 1.071 104 L CA 1.917 56.749 54.840 -0.014 0.000 0.751 104 L CB -0.713 41.284 42.059 -0.103 0.000 0.889 104 L HN 0.215 nan 8.230 nan 0.000 0.432 105 F N -0.318 119.726 119.950 0.158 0.000 2.206 105 F HA -0.113 4.419 4.527 0.007 0.000 0.298 105 F C 2.801 178.671 175.800 0.117 0.000 1.090 105 F CA 1.264 59.341 58.000 0.129 0.000 1.323 105 F CB -0.995 38.078 39.000 0.122 0.000 1.028 105 F HN 0.302 nan 8.300 nan 0.000 0.492 106 S N -0.120 115.764 115.700 0.307 0.000 2.383 106 S HA -0.059 4.416 4.470 0.008 0.000 0.227 106 S C 2.395 177.099 174.600 0.172 0.000 1.026 106 S CA 0.968 59.315 58.200 0.245 0.000 0.981 106 S CB -1.370 61.997 63.200 0.278 0.000 0.818 106 S HN 0.334 nan 8.310 nan 0.000 0.472 107 G N 2.213 111.095 108.800 0.136 0.000 2.459 107 G HA2 -0.135 3.830 3.960 0.008 0.000 0.217 107 G HA3 -0.135 3.830 3.960 0.008 0.000 0.217 107 G C 1.413 176.348 174.900 0.059 0.000 1.183 107 G CA 1.120 46.267 45.100 0.078 0.000 0.776 107 G HN 0.556 nan 8.290 nan 0.000 0.552 108 I N 1.427 122.027 120.570 0.050 0.000 2.163 108 I HA -0.195 3.980 4.170 0.008 0.000 0.243 108 I C 3.323 179.482 176.117 0.071 0.000 1.085 108 I CA 1.126 62.451 61.300 0.042 0.000 1.347 108 I CB -0.252 37.759 38.000 0.018 0.000 1.044 108 I HN 0.253 nan 8.210 nan 0.000 0.408 109 A N -0.139 122.745 122.820 0.108 0.000 1.877 109 A HA -0.304 4.020 4.320 0.008 0.000 0.216 109 A C 2.308 179.947 177.584 0.091 0.000 1.186 109 A CA 1.992 54.092 52.037 0.105 0.000 0.620 109 A CB -0.773 18.305 19.000 0.130 0.000 0.822 109 A HN 0.513 nan 8.150 nan 0.000 0.443 110 Q N -0.777 119.083 119.800 0.100 0.000 2.124 110 Q HA -0.099 4.246 4.340 0.008 0.000 0.202 110 Q C 2.069 178.107 176.000 0.063 0.000 0.977 110 Q CA 1.471 57.328 55.803 0.090 0.000 0.850 110 Q CB -0.523 28.270 28.738 0.093 0.000 0.901 110 Q HN 0.612 nan 8.270 nan 0.000 0.429 111 G N 0.965 109.795 108.800 0.050 0.000 2.469 111 G HA2 -0.299 3.666 3.960 0.008 0.000 0.219 111 G HA3 -0.299 3.666 3.960 0.008 0.000 0.219 111 G C 1.295 176.216 174.900 0.034 0.000 1.150 111 G CA 1.055 46.175 45.100 0.033 0.000 0.763 111 G HN 0.303 nan 8.290 nan 0.000 0.561 112 K N -0.203 120.220 120.400 0.039 0.000 2.057 112 K HA -0.032 4.292 4.320 0.008 0.000 0.207 112 K C 2.617 179.238 176.600 0.034 0.000 1.049 112 K CA 1.228 57.535 56.287 0.033 0.000 0.931 112 K CB -0.250 32.271 32.500 0.035 0.000 0.714 112 K HN 0.251 nan 8.250 nan 0.000 0.440 113 V N 1.164 121.106 119.914 0.047 0.000 2.307 113 V HA -0.231 3.894 4.120 0.008 0.000 0.245 113 V C 2.342 178.476 176.094 0.067 0.000 1.045 113 V CA 1.964 64.297 62.300 0.055 0.000 1.024 113 V CB -0.797 31.076 31.823 0.084 0.000 0.651 113 V HN 0.344 nan 8.190 nan 0.000 0.449 114 A N 0.402 123.259 122.820 0.061 0.000 1.883 114 A HA -0.176 4.148 4.320 0.008 0.000 0.217 114 A C 2.466 180.073 177.584 0.040 0.000 1.186 114 A CA 2.381 54.449 52.037 0.050 0.000 0.624 114 A CB -0.964 18.055 19.000 0.031 0.000 0.822 114 A HN 0.595 nan 8.150 nan 0.000 0.444 115 A N -0.196 122.643 122.820 0.031 0.000 1.908 115 A HA 0.079 4.403 4.320 0.008 0.000 0.218 115 A C 2.512 180.114 177.584 0.029 0.000 1.181 115 A CA 2.386 54.438 52.037 0.025 0.000 0.627 115 A CB -1.063 17.949 19.000 0.021 0.000 0.818 115 A HN 1.165 nan 8.150 nan 0.000 0.445 116 A N -0.601 122.237 122.820 0.030 0.000 1.933 116 A HA 0.136 4.461 4.320 0.008 0.000 0.218 116 A C 2.402 180.015 177.584 0.049 0.000 1.175 116 A CA 1.828 53.881 52.037 0.026 0.000 0.628 116 A CB -1.368 17.635 19.000 0.006 0.000 0.814 116 A HN 0.800 nan 8.150 nan 0.000 0.444 117 G N 0.058 108.902 108.800 0.073 0.000 2.450 117 G HA2 -0.183 3.781 3.960 0.008 0.000 0.220 117 G HA3 -0.183 3.781 3.960 0.008 0.000 0.220 117 G C 1.341 176.281 174.900 0.066 0.000 1.130 117 G CA 1.034 46.192 45.100 0.097 0.000 0.760 117 G HN 0.395 nan 8.290 nan 0.000 0.557 118 I N 0.500 121.097 120.570 0.045 0.000 2.335 118 I HA -0.128 4.046 4.170 0.008 0.000 0.251 118 I C 2.678 178.818 176.117 0.038 0.000 1.129 118 I CA 1.081 62.401 61.300 0.034 0.000 1.402 118 I CB -0.622 37.393 38.000 0.026 0.000 1.069 118 I HN 0.224 nan 8.210 nan 0.000 0.424 119 Q N 0.245 120.069 119.800 0.040 0.000 2.245 119 Q HA -0.009 4.336 4.340 0.008 0.000 0.201 119 Q C 2.357 178.386 176.000 0.047 0.000 0.955 119 Q CA 0.925 56.751 55.803 0.037 0.000 0.870 119 Q CB 0.068 28.823 28.738 0.028 0.000 0.945 119 Q HN 0.528 nan 8.270 nan 0.000 0.461 120 I N 0.203 120.811 120.570 0.064 0.000 2.179 120 I HA -0.290 3.884 4.170 0.008 0.000 0.242 120 I C 2.193 178.354 176.117 0.074 0.000 1.088 120 I CA 0.600 61.949 61.300 0.081 0.000 1.357 120 I CB -0.318 37.752 38.000 0.116 0.000 1.051 120 I HN 0.158 nan 8.210 nan 0.000 0.409 121 L N 1.270 122.529 121.223 0.061 0.000 2.043 121 L HA -0.227 4.118 4.340 0.008 0.000 0.212 121 L C 2.586 179.482 176.870 0.044 0.000 1.075 121 L CA 2.228 57.097 54.840 0.047 0.000 0.752 121 L CB -0.873 41.206 42.059 0.034 0.000 0.891 121 L HN 0.231 nan 8.230 nan 0.000 0.432 122 A N -1.226 121.619 122.820 0.042 0.000 1.902 122 A HA -0.177 4.147 4.320 0.008 0.000 0.217 122 A C 2.289 179.896 177.584 0.038 0.000 1.181 122 A CA 1.810 53.869 52.037 0.037 0.000 0.623 122 A CB -0.330 18.689 19.000 0.033 0.000 0.818 122 A HN 0.411 nan 8.150 nan 0.000 0.443 123 K N -1.126 119.301 120.400 0.044 0.000 2.244 123 K HA 0.118 4.443 4.320 0.008 0.000 0.200 123 K C -0.098 176.538 176.600 0.060 0.000 1.052 123 K CA 0.584 56.898 56.287 0.044 0.000 0.980 123 K CB 0.361 32.884 32.500 0.038 0.000 0.838 123 K HN 0.228 nan 8.250 nan 0.000 0.481 124 K N 1.352 121.801 120.400 0.082 0.000 3.029 124 K HA 0.206 4.530 4.320 0.008 0.000 0.169 124 K C -2.351 174.321 176.600 0.122 0.000 1.090 124 K CA -1.345 55.022 56.287 0.133 0.000 0.883 124 K CB 1.643 34.258 32.500 0.192 0.000 1.080 124 K HN -0.138 nan 8.250 nan 0.000 0.613 125 P HA -0.227 nan 4.420 nan 0.000 0.219 125 P C 1.020 178.322 177.300 0.003 0.000 1.146 125 P CA 1.324 64.446 63.100 0.035 0.000 0.808 125 P CB 0.330 32.043 31.700 0.022 0.000 0.779 126 E N -0.533 119.646 120.200 -0.035 0.000 2.478 126 E HA -0.180 4.175 4.350 0.008 0.000 0.198 126 E C 0.830 177.252 176.600 -0.296 0.000 1.046 126 E CA 1.012 57.315 56.400 -0.163 0.000 0.870 126 E CB -0.997 28.577 29.700 -0.211 0.000 0.818 126 E HN 0.449 nan 8.360 nan 0.000 0.527 127 H N -0.142 118.927 119.070 -0.001 0.000 2.528 127 H HA 0.434 4.993 4.556 0.005 0.000 0.282 127 H C 1.390 176.711 175.328 -0.013 0.000 1.097 127 H CA 0.391 56.435 56.048 -0.008 0.000 1.121 127 H CB 0.771 30.537 29.762 0.007 0.000 1.590 127 H HN 0.278 nan 8.280 nan 0.000 0.553 128 A N 0.654 123.508 122.820 0.057 0.000 1.978 128 A HA -0.170 4.154 4.320 0.008 0.000 0.220 128 A C 2.377 179.963 177.584 0.003 0.000 1.170 128 A CA 1.959 54.015 52.037 0.033 0.000 0.636 128 A CB -0.646 18.359 19.000 0.008 0.000 0.810 128 A HN 0.274 nan 8.150 nan 0.000 0.448 129 T N 0.111 114.653 114.554 -0.020 0.000 2.759 129 T HA -0.184 4.171 4.350 0.008 0.000 0.269 129 T C 1.850 176.493 174.700 -0.096 0.000 1.042 129 T CA 1.802 63.872 62.100 -0.050 0.000 1.140 129 T CB -0.233 68.603 68.868 -0.053 0.000 0.864 129 T HN 0.607 nan 8.240 nan 0.000 0.455 130 K N 0.571 120.908 120.400 -0.104 0.000 2.063 130 K HA -0.064 4.261 4.320 0.008 0.000 0.208 130 K C 2.682 179.067 176.600 -0.359 0.000 1.048 130 K CA 1.300 57.412 56.287 -0.291 0.000 0.928 130 K CB -0.570 31.817 32.500 -0.189 0.000 0.713 130 K HN 0.403 nan 8.250 nan 0.000 0.442 131 G N 1.521 110.295 108.800 -0.044 0.000 2.440 131 G HA2 -0.242 3.723 3.960 0.008 0.000 0.218 131 G HA3 -0.242 3.723 3.960 0.008 0.000 0.218 131 G C 1.514 176.451 174.900 0.063 0.000 1.154 131 G CA 0.812 45.982 45.100 0.117 0.000 0.767 131 G HN 0.153 nan 8.290 nan 0.000 0.552 132 I N 0.427 120.990 120.570 -0.011 0.000 2.226 132 I HA -0.130 4.044 4.170 0.008 0.000 0.245 132 I C 2.657 178.757 176.117 -0.027 0.000 1.100 132 I CA 0.790 62.082 61.300 -0.014 0.000 1.374 132 I CB -0.186 37.795 38.000 -0.033 0.000 1.057 132 I HN 0.151 nan 8.210 nan 0.000 0.413 133 I N 0.114 120.618 120.570 -0.111 0.000 2.179 133 I HA -0.307 3.868 4.170 0.008 0.000 0.242 133 I C 2.395 178.486 176.117 -0.044 0.000 1.088 133 I CA 1.711 62.933 61.300 -0.129 0.000 1.357 133 I CB -0.432 37.431 38.000 -0.228 0.000 1.051 133 I HN 0.083 nan 8.210 nan 0.000 0.409 134 F N 0.892 120.857 119.950 0.025 0.000 2.091 134 F HA -0.329 4.201 4.527 0.005 0.000 0.299 134 F C 2.689 178.512 175.800 0.038 0.000 1.103 134 F CA 1.061 59.080 58.000 0.031 0.000 1.228 134 F CB -0.521 38.496 39.000 0.027 0.000 0.984 134 F HN 0.064 nan 8.300 nan 0.000 0.477 135 A N 0.080 123.033 122.820 0.222 0.000 1.902 135 A HA -0.099 4.226 4.320 0.008 0.000 0.217 135 A C 2.323 179.971 177.584 0.107 0.000 1.181 135 A CA 1.562 53.683 52.037 0.139 0.000 0.623 135 A CB -1.203 17.855 19.000 0.096 0.000 0.818 135 A HN 0.338 nan 8.150 nan 0.000 0.443 136 A N -0.801 122.065 122.820 0.076 0.000 1.972 136 A HA -0.139 4.186 4.320 0.008 0.000 0.219 136 A C 2.080 179.700 177.584 0.061 0.000 1.169 136 A CA 1.907 53.974 52.037 0.050 0.000 0.635 136 A CB -0.503 18.507 19.000 0.016 0.000 0.810 136 A HN 0.427 nan 8.150 nan 0.000 0.446 137 M N -0.285 119.372 119.600 0.096 0.000 2.267 137 M HA -0.108 4.376 4.480 0.008 0.000 0.263 137 M C 2.016 178.408 176.300 0.152 0.000 1.063 137 M CA 1.188 56.556 55.300 0.113 0.000 1.090 137 M CB -1.341 31.357 32.600 0.164 0.000 1.392 137 M HN 0.260 nan 8.290 nan 0.000 0.422 138 V N -0.377 119.646 119.914 0.181 0.000 2.667 138 V HA -0.174 3.951 4.120 0.008 0.000 0.252 138 V C 2.297 178.511 176.094 0.200 0.000 1.065 138 V CA 1.464 63.920 62.300 0.260 0.000 1.083 138 V CB -0.811 31.136 31.823 0.207 0.000 0.692 138 V HN 0.336 nan 8.190 nan 0.000 0.468 139 E N 1.140 121.399 120.200 0.099 0.000 2.130 139 E HA -0.231 4.123 4.350 0.008 0.000 0.196 139 E C 2.130 178.709 176.600 -0.035 0.000 0.998 139 E CA 2.097 58.539 56.400 0.071 0.000 0.806 139 E CB -0.586 29.148 29.700 0.057 0.000 0.738 139 E HN 0.624 nan 8.360 nan 0.000 0.459 140 T N -0.273 114.147 114.554 -0.225 0.000 2.653 140 T HA -0.266 4.088 4.350 0.008 0.000 0.267 140 T C 1.471 175.855 174.700 -0.526 0.000 1.037 140 T CA 2.092 63.893 62.100 -0.498 0.000 1.159 140 T CB -0.685 67.634 68.868 -0.915 0.000 0.859 140 T HN 0.369 nan 8.240 nan 0.000 0.449 141 Y N 0.982 121.332 120.300 0.084 0.000 2.395 141 Y HA 0.278 4.832 4.550 0.007 0.000 0.293 141 Y C 2.690 178.659 175.900 0.115 0.000 1.123 141 Y CA 0.254 58.409 58.100 0.091 0.000 1.227 141 Y CB -0.551 37.964 38.460 0.092 0.000 1.012 141 Y HN 0.213 nan 8.280 nan 0.000 0.552 142 A N 0.519 123.458 122.820 0.198 0.000 1.898 142 A HA -0.118 4.206 4.320 0.008 0.000 0.216 142 A C 2.146 179.757 177.584 0.046 0.000 1.181 142 A CA 1.467 53.631 52.037 0.210 0.000 0.620 142 A CB -0.934 18.265 19.000 0.330 0.000 0.819 142 A HN 0.460 nan 8.150 nan 0.000 0.442 143 I N -0.174 120.354 120.570 -0.070 0.000 2.179 143 I HA -0.265 3.910 4.170 0.008 0.000 0.242 143 I C 2.373 178.472 176.117 -0.031 0.000 1.088 143 I CA 1.128 62.321 61.300 -0.179 0.000 1.357 143 I CB -0.350 37.554 38.000 -0.160 0.000 1.051 143 I HN 0.290 nan 8.210 nan 0.000 0.409 144 L N 0.339 121.554 121.223 -0.013 0.000 2.042 144 L HA -0.178 4.167 4.340 0.008 0.000 0.210 144 L C 2.700 179.617 176.870 0.079 0.000 1.076 144 L CA 1.686 56.546 54.840 0.033 0.000 0.749 144 L CB -1.326 40.766 42.059 0.054 0.000 0.893 144 L HN 0.352 nan 8.230 nan 0.000 0.432 145 G N -0.299 108.574 108.800 0.122 0.000 2.440 145 G HA2 -0.338 3.626 3.960 0.008 0.000 0.218 145 G HA3 -0.338 3.626 3.960 0.008 0.000 0.218 145 G C 1.483 176.474 174.900 0.152 0.000 1.154 145 G CA 0.724 45.915 45.100 0.152 0.000 0.767 145 G HN 0.312 nan 8.290 nan 0.000 0.552 146 F N 1.258 121.191 119.950 -0.028 0.000 2.102 146 F HA -0.069 4.463 4.527 0.008 0.000 0.298 146 F C 2.667 178.481 175.800 0.024 0.000 1.105 146 F CA 1.396 59.368 58.000 -0.047 0.000 1.239 146 F CB -0.344 38.453 39.000 -0.338 0.000 0.991 146 F HN 0.005 nan 8.300 nan 0.000 0.474 147 V N 0.758 120.641 119.914 -0.051 0.000 2.295 147 V HA -0.313 3.812 4.120 0.008 0.000 0.246 147 V C 2.497 178.569 176.094 -0.037 0.000 1.049 147 V CA 1.629 63.869 62.300 -0.100 0.000 1.024 147 V CB -0.655 31.152 31.823 -0.026 0.000 0.648 147 V HN 0.318 nan 8.190 nan 0.000 0.447 148 I N -0.025 120.546 120.570 0.001 0.000 2.179 148 I HA -0.186 3.989 4.170 0.008 0.000 0.242 148 I C 2.628 178.752 176.117 0.010 0.000 1.088 148 I CA 1.622 62.933 61.300 0.019 0.000 1.357 148 I CB -1.425 36.598 38.000 0.038 0.000 1.051 148 I HN 0.279 nan 8.210 nan 0.000 0.409 149 S N 0.762 116.466 115.700 0.006 0.000 2.359 149 S HA -0.226 4.249 4.470 0.008 0.000 0.224 149 S C 1.960 176.533 174.600 -0.046 0.000 1.035 149 S CA 1.446 59.648 58.200 0.003 0.000 1.018 149 S CB -0.565 62.660 63.200 0.042 0.000 0.876 149 S HN 0.388 nan 8.310 nan 0.000 0.448 150 F N 2.093 121.861 119.950 -0.304 0.000 2.069 150 F HA -0.153 4.379 4.527 0.008 0.000 0.298 150 F C 1.932 177.642 175.800 -0.149 0.000 1.113 150 F CA 1.474 59.287 58.000 -0.311 0.000 1.214 150 F CB -0.393 38.293 39.000 -0.525 0.000 0.978 150 F HN 0.109 nan 8.300 nan 0.000 0.474 151 L N -0.273 121.001 121.223 0.085 0.000 2.042 151 L HA -0.279 4.065 4.340 0.008 0.000 0.210 151 L C 2.484 179.314 176.870 -0.066 0.000 1.076 151 L CA 1.345 56.201 54.840 0.025 0.000 0.749 151 L CB -0.828 41.258 42.059 0.046 0.000 0.893 151 L HN 0.250 nan 8.230 nan 0.000 0.432 152 L N -1.155 120.032 121.223 -0.060 0.000 2.093 152 L HA -0.172 4.172 4.340 0.008 0.000 0.208 152 L C 2.491 179.289 176.870 -0.121 0.000 1.085 152 L CA 0.654 55.447 54.840 -0.079 0.000 0.755 152 L CB -0.376 41.658 42.059 -0.043 0.000 0.904 152 L HN 0.069 nan 8.230 nan 0.000 0.435 153 V N 0.140 119.991 119.914 -0.106 0.000 2.295 153 V HA -0.279 3.845 4.120 0.008 0.000 0.246 153 V C 2.336 178.367 176.094 -0.106 0.000 1.049 153 V CA 1.534 63.809 62.300 -0.042 0.000 1.024 153 V CB -0.331 31.471 31.823 -0.035 0.000 0.648 153 V HN 0.362 nan 8.190 nan 0.000 0.447 154 L N 0.063 121.153 121.223 -0.221 0.000 2.265 154 L HA -0.116 4.228 4.340 0.008 0.000 0.215 154 L C 1.848 178.634 176.870 -0.140 0.000 1.117 154 L CA 1.340 56.066 54.840 -0.191 0.000 0.782 154 L CB -0.505 41.416 42.059 -0.229 0.000 0.914 154 L HN 0.464 nan 8.230 nan 0.000 0.441 155 N N -0.374 118.234 118.700 -0.154 0.000 2.205 155 N HA 0.156 4.900 4.740 0.008 0.000 0.201 155 N C 0.749 176.127 175.510 -0.219 0.000 1.128 155 N CA -0.012 52.950 53.050 -0.147 0.000 0.867 155 N CB 0.825 39.248 38.487 -0.106 0.000 0.996 155 N HN 0.150 nan 8.380 nan 0.000 0.503 156 A N 0.000 122.607 122.820 -0.356 0.000 2.254 156 A HA 0.000 4.325 4.320 0.008 0.000 0.244 156 A CA 0.000 51.675 52.037 -0.603 0.000 0.836 156 A CB 0.000 18.165 19.000 -1.392 0.000 0.831 156 A HN 0.000 nan 8.150 nan 0.000 0.486