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 3i97_1_B DATA FIRST_RESID 2 DATA SEQUENCE KcMEALGMES GEIHSDQITA SSQYSTNWSA ERSRLNYPEN GWTPGEDSYR DATA SEQUENCE EWIQVDLGLL RFVTAVGTQG AISKETKKKY YVKTYKIDVS SNGEDWITIK DATA SEQUENCE EGNKPVLFQG NTNPTDVVVA VFPKPLITRF VRIKPATWET GISMRFEVYG DATA SEQUENCE cKIT 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.572 176.600 -0.047 0.000 0.988 2 K CA 0.000 56.260 56.287 -0.045 0.000 0.838 2 K CB 0.000 32.464 32.500 -0.061 0.000 1.064 3 c N 2.393 120.958 118.600 -0.057 0.000 3.498 3 c HA 0.574 5.159 4.570 0.025 0.000 0.218 3 c C -0.438 173.642 174.090 -0.017 0.000 1.284 3 c CA -0.337 55.965 56.329 -0.044 0.000 1.343 3 c CB -0.870 41.575 42.510 -0.109 0.000 1.825 3 c HN 0.461 nan 8.230 nan 0.000 0.518 4 M N 1.620 121.227 119.600 0.012 0.000 2.747 4 M HA 0.308 4.803 4.480 0.025 0.000 0.402 4 M C -0.027 176.370 176.300 0.161 0.000 1.238 4 M CA 0.122 55.446 55.300 0.039 0.000 0.877 4 M CB 0.461 33.036 32.600 -0.040 0.000 1.424 4 M HN 0.469 nan 8.290 nan 0.000 0.511 5 E N 1.734 122.016 120.200 0.136 0.000 2.366 5 E HA 0.500 4.865 4.350 0.025 0.000 0.266 5 E C 0.121 176.794 176.600 0.122 0.000 1.051 5 E CA -0.357 56.118 56.400 0.126 0.000 0.884 5 E CB 1.098 30.835 29.700 0.061 0.000 1.006 5 E HN 0.372 nan 8.360 nan 0.000 0.417 6 A N 3.259 126.111 122.820 0.053 0.000 2.451 6 A HA 0.085 4.420 4.320 0.025 0.000 0.266 6 A C 0.687 178.203 177.584 -0.114 0.000 1.119 6 A CA -0.120 51.833 52.037 -0.140 0.000 0.786 6 A CB -0.067 18.870 19.000 -0.105 0.000 1.061 6 A HN 0.718 nan 8.150 nan 0.000 0.503 7 L N 2.250 123.378 121.223 -0.158 0.000 2.554 7 L HA 0.191 4.546 4.340 0.025 0.000 0.226 7 L C 1.655 178.457 176.870 -0.114 0.000 1.137 7 L CA 1.000 55.778 54.840 -0.103 0.000 0.863 7 L CB -0.093 41.917 42.059 -0.080 0.000 0.985 7 L HN 1.048 nan 8.230 nan 0.000 0.451 8 G N -2.381 106.335 108.800 -0.139 0.000 2.559 8 G HA2 -0.196 3.779 3.960 0.025 0.000 0.202 8 G HA3 -0.196 3.779 3.960 0.025 0.000 0.202 8 G C 0.868 175.684 174.900 -0.141 0.000 0.992 8 G CA -0.191 44.835 45.100 -0.124 0.000 0.764 8 G HN -0.125 nan 8.290 nan 0.000 0.525 9 M N 0.941 120.421 119.600 -0.200 0.000 2.084 9 M HA -0.013 4.482 4.480 0.025 0.000 0.259 9 M C 2.050 178.247 176.300 -0.172 0.000 1.072 9 M CA 2.367 57.515 55.300 -0.254 0.000 1.107 9 M CB -1.179 31.168 32.600 -0.422 0.000 1.299 9 M HN 0.478 nan 8.290 nan 0.000 0.413 10 E N 0.057 120.168 120.200 -0.147 0.000 2.106 10 E HA -0.137 4.228 4.350 0.025 0.000 0.192 10 E C 1.930 178.502 176.600 -0.047 0.000 0.984 10 E CA 1.580 57.933 56.400 -0.078 0.000 0.806 10 E CB 0.158 29.821 29.700 -0.062 0.000 0.750 10 E HN 0.556 nan 8.360 nan 0.000 0.458 11 S N -1.598 114.069 115.700 -0.054 0.000 2.446 11 S HA 0.158 4.643 4.470 0.025 0.000 0.225 11 S C 1.648 176.238 174.600 -0.017 0.000 1.016 11 S CA 0.728 58.909 58.200 -0.032 0.000 0.943 11 S CB 0.606 63.785 63.200 -0.035 0.000 0.786 11 S HN 0.487 nan 8.310 nan 0.000 0.508 12 G N 1.217 110.004 108.800 -0.022 0.000 2.259 12 G HA2 -0.297 3.678 3.960 0.025 0.000 0.217 12 G HA3 -0.297 3.678 3.960 0.025 0.000 0.217 12 G C 0.636 175.548 174.900 0.019 0.000 1.001 12 G CA 0.450 45.558 45.100 0.014 0.000 0.627 12 G HN 0.505 nan 8.290 nan 0.000 0.501 13 E N 0.064 120.245 120.200 -0.032 0.000 2.233 13 E HA -0.061 4.304 4.350 0.025 0.000 0.199 13 E C 0.786 177.272 176.600 -0.190 0.000 1.004 13 E CA 0.736 57.086 56.400 -0.084 0.000 0.819 13 E CB -0.128 29.524 29.700 -0.081 0.000 0.738 13 E HN 0.629 nan 8.360 nan 0.000 0.478 14 I N 1.484 121.966 120.570 -0.145 0.000 2.297 14 I HA 0.123 4.308 4.170 0.025 0.000 0.291 14 I C -0.067 176.006 176.117 -0.073 0.000 1.033 14 I CA -0.440 60.757 61.300 -0.171 0.000 1.253 14 I CB 0.817 38.738 38.000 -0.132 0.000 1.396 14 I HN 0.092 nan 8.210 nan 0.000 0.476 15 H N 3.635 122.679 119.070 -0.042 0.000 2.757 15 H HA 0.058 4.629 4.556 0.024 0.000 0.370 15 H C 1.179 176.489 175.328 -0.031 0.000 1.172 15 H CA -0.405 55.624 56.048 -0.031 0.000 1.426 15 H CB 0.861 30.610 29.762 -0.021 0.000 1.438 15 H HN 0.572 nan 8.280 nan 0.000 0.612 16 S N 0.740 116.508 115.700 0.114 0.000 2.382 16 S HA -0.183 4.302 4.470 0.025 0.000 0.228 16 S C 1.452 176.080 174.600 0.046 0.000 1.027 16 S CA 1.576 59.801 58.200 0.041 0.000 0.991 16 S CB -0.239 62.970 63.200 0.016 0.000 0.823 16 S HN 0.784 nan 8.310 nan 0.000 0.469 17 D N 1.032 121.473 120.400 0.069 0.000 2.378 17 D HA -0.091 4.563 4.640 0.025 0.000 0.227 17 D C 1.289 177.635 176.300 0.077 0.000 1.012 17 D CA 0.480 54.520 54.000 0.066 0.000 0.905 17 D CB -0.438 40.400 40.800 0.064 0.000 0.895 17 D HN 0.420 nan 8.370 nan 0.000 0.532 18 Q N -0.355 119.485 119.800 0.066 0.000 2.384 18 Q HA 0.270 4.625 4.340 0.025 0.000 0.207 18 Q C 0.273 176.315 176.000 0.069 0.000 0.904 18 Q CA 0.152 55.982 55.803 0.047 0.000 0.933 18 Q CB 0.916 29.647 28.738 -0.011 0.000 1.077 18 Q HN 0.375 nan 8.270 nan 0.000 0.522 19 I N 1.743 122.351 120.570 0.062 0.000 2.339 19 I HA 0.241 4.426 4.170 0.025 0.000 0.290 19 I C -0.095 176.060 176.117 0.062 0.000 0.994 19 I CA -0.468 60.875 61.300 0.071 0.000 1.191 19 I CB 1.499 39.511 38.000 0.019 0.000 1.343 19 I HN -0.061 nan 8.210 nan 0.000 0.458 20 T N 2.502 117.112 114.554 0.094 0.000 2.896 20 T HA 0.919 5.284 4.350 0.025 0.000 0.297 20 T C -0.628 174.051 174.700 -0.034 0.000 1.108 20 T CA -0.855 61.287 62.100 0.071 0.000 1.004 20 T CB 2.354 71.338 68.868 0.192 0.000 1.159 20 T HN 0.675 nan 8.240 nan 0.000 0.499 21 A N 0.650 123.323 122.820 -0.244 0.000 2.530 21 A HA 0.791 5.126 4.320 0.025 0.000 0.288 21 A C 1.211 178.121 177.584 -1.123 0.000 1.172 21 A CA -0.174 51.441 52.037 -0.704 0.000 0.733 21 A CB 0.975 19.616 19.000 -0.597 0.000 1.320 21 A HN 1.407 nan 8.150 nan 0.000 0.419 22 S N -0.084 114.597 115.700 -1.698 0.000 2.382 22 S HA 0.138 4.623 4.470 0.025 0.000 0.228 22 S C 0.865 175.188 174.600 -0.462 0.000 1.027 22 S CA 1.467 58.885 58.200 -1.305 0.000 0.991 22 S CB -0.691 61.770 63.200 -1.230 0.000 0.823 22 S HN 2.289 nan 8.310 nan 0.000 0.469 23 S N -0.216 115.338 115.700 -0.243 0.000 2.669 23 S HA 0.520 5.005 4.470 0.025 0.000 0.266 23 S C -1.991 172.661 174.600 0.087 0.000 1.149 23 S CA -1.095 57.055 58.200 -0.082 0.000 0.842 23 S CB 1.219 64.351 63.200 -0.114 0.000 1.160 23 S HN 0.733 nan 8.310 nan 0.000 0.487 24 Q N -0.499 119.319 119.800 0.030 0.000 2.309 24 Q HA 0.476 4.830 4.340 0.025 0.000 0.273 24 Q C -0.551 175.446 176.000 -0.005 0.000 1.040 24 Q CA -1.050 54.791 55.803 0.062 0.000 0.834 24 Q CB 1.136 29.965 28.738 0.152 0.000 1.345 24 Q HN 0.689 nan 8.270 nan 0.000 0.414 25 Y N 2.518 122.721 120.300 -0.161 0.000 2.165 25 Y HA -0.173 4.392 4.550 0.025 0.000 0.286 25 Y C 0.465 176.339 175.900 -0.044 0.000 1.155 25 Y CA 2.283 60.278 58.100 -0.175 0.000 1.164 25 Y CB 0.545 38.798 38.460 -0.345 0.000 0.978 25 Y HN 0.915 nan 8.280 nan 0.000 0.513 26 S N -3.604 112.233 115.700 0.229 0.000 2.688 26 S HA 0.058 4.543 4.470 0.025 0.000 0.266 26 S C 0.548 175.253 174.600 0.175 0.000 1.061 26 S CA -0.335 57.966 58.200 0.169 0.000 0.844 26 S CB 0.263 63.601 63.200 0.230 0.000 1.103 26 S HN 0.269 nan 8.310 nan 0.000 0.471 27 T N -0.413 114.201 114.554 0.100 0.000 2.946 27 T HA -0.088 4.277 4.350 0.025 0.000 0.271 27 T C 1.121 175.836 174.700 0.025 0.000 1.104 27 T CA 1.827 63.963 62.100 0.059 0.000 1.114 27 T CB -0.922 67.965 68.868 0.032 0.000 0.867 27 T HN 0.535 nan 8.240 nan 0.000 0.513 28 N N 0.221 118.943 118.700 0.036 0.000 2.550 28 N HA 0.087 4.841 4.740 0.025 0.000 0.186 28 N C -0.463 174.739 175.510 -0.514 0.000 1.110 28 N CA 0.446 53.385 53.050 -0.185 0.000 0.912 28 N CB -0.158 38.244 38.487 -0.142 0.000 0.968 28 N HN 0.716 nan 8.380 nan 0.000 0.448 29 W N 0.028 121.315 121.300 -0.022 0.000 1.055 29 W HA 0.289 4.966 4.660 0.027 0.000 0.287 29 W C 0.059 176.573 176.519 -0.007 0.000 0.855 29 W CA -0.624 56.677 57.345 -0.073 0.000 2.144 29 W CB -0.475 28.875 29.460 -0.183 0.000 1.405 29 W HN -0.168 nan 8.180 nan 0.000 0.490 30 S N 0.045 115.830 115.700 0.143 0.000 2.624 30 S HA 0.602 5.087 4.470 0.025 0.000 0.263 30 S C 1.501 176.234 174.600 0.221 0.000 1.287 30 S CA 0.072 58.372 58.200 0.166 0.000 0.990 30 S CB 1.707 64.943 63.200 0.060 0.000 0.950 30 S HN 0.241 nan 8.310 nan 0.000 0.561 31 A N 0.919 123.857 122.820 0.196 0.000 1.940 31 A HA -0.143 4.192 4.320 0.025 0.000 0.219 31 A C 2.071 179.637 177.584 -0.030 0.000 1.176 31 A CA 1.641 53.708 52.037 0.049 0.000 0.631 31 A CB -1.221 17.737 19.000 -0.070 0.000 0.814 31 A HN 1.025 nan 8.150 nan 0.000 0.446 32 E N -0.410 119.750 120.200 -0.067 0.000 2.516 32 E HA -0.096 4.268 4.350 0.025 0.000 0.199 32 E C 1.256 177.641 176.600 -0.359 0.000 1.069 32 E CA 0.387 56.701 56.400 -0.144 0.000 0.876 32 E CB -0.204 29.440 29.700 -0.094 0.000 0.843 32 E HN 0.597 nan 8.360 nan 0.000 0.530 33 R N 0.850 121.101 120.500 -0.416 0.000 2.427 33 R HA 0.094 4.448 4.340 0.025 0.000 0.262 33 R C 1.337 177.418 176.300 -0.366 0.000 0.943 33 R CA 0.583 56.166 56.100 -0.862 0.000 1.081 33 R CB 0.496 30.420 30.300 -0.628 0.000 1.166 33 R HN 0.223 nan 8.270 nan 0.000 0.534 34 S N -0.061 115.553 115.700 -0.144 0.000 2.575 34 S HA 0.118 4.603 4.470 0.025 0.000 0.215 34 S C 0.642 175.150 174.600 -0.154 0.000 0.966 34 S CA -0.458 57.758 58.200 0.027 0.000 0.911 34 S CB 0.143 63.476 63.200 0.221 0.000 0.780 34 S HN 0.123 nan 8.310 nan 0.000 0.514 35 R N 1.241 121.631 120.500 -0.184 0.000 2.522 35 R HA 0.181 4.536 4.340 0.025 0.000 0.284 35 R C -0.288 175.983 176.300 -0.049 0.000 1.032 35 R CA -0.516 55.480 56.100 -0.174 0.000 1.049 35 R CB 0.090 30.363 30.300 -0.043 0.000 0.956 35 R HN 0.272 nan 8.270 nan 0.000 0.422 36 L N 4.480 125.641 121.223 -0.103 0.000 2.678 36 L HA -0.195 4.159 4.340 0.025 0.000 0.285 36 L C 0.340 177.238 176.870 0.047 0.000 1.233 36 L CA 1.105 55.945 54.840 0.000 0.000 0.920 36 L CB -0.172 41.877 42.059 -0.016 0.000 1.176 36 L HN 0.748 nan 8.230 nan 0.000 0.495 37 N N 2.280 121.030 118.700 0.083 0.000 2.925 37 N HA -0.312 4.443 4.740 0.025 0.000 0.244 37 N C -0.460 175.093 175.510 0.073 0.000 1.000 37 N CA 0.948 54.040 53.050 0.069 0.000 0.895 37 N CB -1.696 36.812 38.487 0.036 0.000 1.119 37 N HN 0.668 nan 8.380 nan 0.000 0.569 38 Y N 2.995 123.289 120.300 -0.009 0.000 2.717 38 Y HA 0.076 4.642 4.550 0.026 0.000 0.330 38 Y C -0.922 174.964 175.900 -0.023 0.000 1.217 38 Y CA -0.375 57.711 58.100 -0.023 0.000 1.506 38 Y CB 0.786 39.231 38.460 -0.025 0.000 1.268 38 Y HN 0.044 nan 8.280 nan 0.000 0.561 39 P HA -0.029 nan 4.420 nan 0.000 0.245 39 P C -1.007 176.187 177.300 -0.177 0.000 1.206 39 P CA 0.904 63.862 63.100 -0.236 0.000 0.781 39 P CB 0.471 32.004 31.700 -0.278 0.000 0.994 40 E N 1.077 121.178 120.200 -0.165 0.000 2.267 40 E HA 0.221 4.586 4.350 0.025 0.000 0.248 40 E C -0.256 176.342 176.600 -0.003 0.000 0.899 40 E CA -0.731 55.636 56.400 -0.055 0.000 0.764 40 E CB 0.890 30.543 29.700 -0.078 0.000 1.227 40 E HN -0.066 nan 8.360 nan 0.000 0.421 41 N N 1.118 119.708 118.700 -0.182 0.000 1.673 41 N HA -0.231 4.524 4.740 0.025 0.000 0.120 41 N C 0.137 175.584 175.510 -0.106 0.000 0.843 41 N CA 1.422 54.190 53.050 -0.471 0.000 0.859 41 N CB -0.938 36.694 38.487 -1.425 0.000 0.883 41 N HN 0.698 nan 8.380 nan 0.000 0.676 42 G N -2.127 106.621 108.800 -0.088 0.000 2.664 42 G HA2 0.437 4.411 3.960 0.025 0.000 0.303 42 G HA3 0.437 4.411 3.960 0.025 0.000 0.303 42 G C -2.060 172.992 174.900 0.254 0.000 1.243 42 G CA -0.101 45.090 45.100 0.153 0.000 0.826 42 G HN 0.630 nan 8.290 nan 0.000 0.498 43 W N 1.475 122.849 121.300 0.124 0.000 2.351 43 W HA 0.716 5.387 4.660 0.019 0.000 0.311 43 W C -0.714 175.862 176.519 0.096 0.000 1.168 43 W CA -0.255 57.154 57.345 0.107 0.000 1.200 43 W CB 1.535 31.024 29.460 0.049 0.000 1.221 43 W HN 0.418 nan 8.180 nan 0.000 0.519 44 T N 9.149 123.191 114.554 -0.853 0.000 2.937 44 T HA 0.306 4.671 4.350 0.025 0.000 0.297 44 T C -2.499 171.490 174.700 -1.185 0.000 0.991 44 T CA -1.119 60.267 62.100 -1.189 0.000 0.990 44 T CB 1.874 70.132 68.868 -1.017 0.000 0.991 44 T HN 0.223 nan 8.240 nan 0.000 0.440 45 P HA 0.163 nan 4.420 nan 0.000 0.273 45 P C 1.024 178.103 177.300 -0.368 0.000 1.250 45 P CA -0.182 62.524 63.100 -0.657 0.000 0.793 45 P CB 0.534 31.891 31.700 -0.572 0.000 1.011 46 G N -0.308 108.349 108.800 -0.240 0.000 2.708 46 G HA2 -0.043 3.932 3.960 0.025 0.000 0.210 46 G HA3 -0.043 3.932 3.960 0.025 0.000 0.210 46 G C 0.270 175.040 174.900 -0.216 0.000 1.141 46 G CA 0.241 45.207 45.100 -0.225 0.000 0.788 46 G HN 0.734 nan 8.290 nan 0.000 0.531 47 E N -1.118 118.939 120.200 -0.237 0.000 2.417 47 E HA 0.198 4.563 4.350 0.025 0.000 0.280 47 E C -2.165 174.238 176.600 -0.329 0.000 1.112 47 E CA -1.014 55.254 56.400 -0.220 0.000 0.863 47 E CB 0.346 29.951 29.700 -0.160 0.000 1.346 47 E HN -0.129 nan 8.360 nan 0.000 0.443 48 D N 1.516 121.732 120.400 -0.307 0.000 2.467 48 D HA 0.351 5.006 4.640 0.025 0.000 0.220 48 D C -0.605 175.491 176.300 -0.340 0.000 1.103 48 D CA 0.129 53.852 54.000 -0.462 0.000 0.886 48 D CB 1.215 41.813 40.800 -0.336 0.000 1.025 48 D HN 0.548 nan 8.370 nan 0.000 0.514 49 S N 0.932 116.334 115.700 -0.496 0.000 2.973 49 S HA 0.402 4.887 4.470 0.025 0.000 0.317 49 S C -0.173 174.059 174.600 -0.614 0.000 1.196 49 S CA -0.605 57.195 58.200 -0.667 0.000 0.894 49 S CB 0.630 63.655 63.200 -0.292 0.000 1.292 49 S HN 0.251 nan 8.310 nan 0.000 0.614 50 Y N -0.129 120.301 120.300 0.217 0.000 2.444 50 Y HA 0.476 5.033 4.550 0.012 0.000 0.252 50 Y C 1.773 177.777 175.900 0.174 0.000 1.091 50 Y CA -0.634 57.606 58.100 0.234 0.000 1.276 50 Y CB -0.010 38.577 38.460 0.212 0.000 1.170 50 Y HN 0.365 nan 8.280 nan 0.000 0.517 51 R N 1.313 121.987 120.500 0.291 0.000 2.449 51 R HA 0.137 4.492 4.340 0.025 0.000 0.262 51 R C -0.529 175.905 176.300 0.224 0.000 1.006 51 R CA 0.141 56.389 56.100 0.247 0.000 1.104 51 R CB -0.043 30.381 30.300 0.206 0.000 1.206 51 R HN 0.203 nan 8.270 nan 0.000 0.538 52 E N 1.573 121.866 120.200 0.155 0.000 2.202 52 E HA 0.335 4.700 4.350 0.025 0.000 0.272 52 E C -0.252 176.459 176.600 0.184 0.000 0.951 52 E CA -0.456 55.964 56.400 0.033 0.000 0.813 52 E CB 1.873 31.534 29.700 -0.065 0.000 1.151 52 E HN 0.163 nan 8.360 nan 0.000 0.398 53 W N 1.562 122.911 121.300 0.081 0.000 3.419 53 W HA 0.584 5.252 4.660 0.013 0.000 0.298 53 W C -1.688 174.616 176.519 -0.359 0.000 1.260 53 W CA -0.821 56.462 57.345 -0.103 0.000 1.199 53 W CB 0.462 29.810 29.460 -0.186 0.000 1.349 53 W HN 0.431 nan 8.180 nan 0.000 0.557 54 I N 2.946 123.336 120.570 -0.301 0.000 2.608 54 I HA 0.391 4.576 4.170 0.025 0.000 0.295 54 I C -0.771 175.252 176.117 -0.156 0.000 1.049 54 I CA -0.647 60.337 61.300 -0.527 0.000 1.063 54 I CB 2.368 39.595 38.000 -1.289 0.000 1.248 54 I HN 0.606 nan 8.210 nan 0.000 0.424 55 Q N 6.105 125.946 119.800 0.069 0.000 2.456 55 Q HA 0.687 5.042 4.340 0.025 0.000 0.283 55 Q C -2.092 174.052 176.000 0.240 0.000 1.084 55 Q CA -0.809 55.097 55.803 0.171 0.000 0.801 55 Q CB 2.866 31.782 28.738 0.296 0.000 1.434 55 Q HN 0.459 nan 8.270 nan 0.000 0.419 56 V N 0.845 120.918 119.914 0.265 0.000 2.815 56 V HA 0.448 4.582 4.120 0.025 0.000 0.314 56 V C -1.683 174.483 176.094 0.121 0.000 1.064 56 V CA -0.470 61.953 62.300 0.205 0.000 0.952 56 V CB 2.032 33.985 31.823 0.216 0.000 1.020 56 V HN 0.960 nan 8.190 nan 0.000 0.439 57 D N 4.438 124.821 120.400 -0.028 0.000 2.461 57 D HA 0.298 4.953 4.640 0.025 0.000 0.240 57 D C 0.884 176.989 176.300 -0.325 0.000 1.094 57 D CA -0.245 53.522 54.000 -0.389 0.000 0.868 57 D CB 1.299 41.888 40.800 -0.351 0.000 1.062 57 D HN 0.474 nan 8.370 nan 0.000 0.530 58 L N 3.047 124.077 121.223 -0.322 0.000 2.353 58 L HA 0.042 4.397 4.340 0.025 0.000 0.220 58 L C 1.962 178.704 176.870 -0.213 0.000 1.133 58 L CA 1.121 55.837 54.840 -0.207 0.000 0.798 58 L CB -0.266 41.706 42.059 -0.145 0.000 0.922 58 L HN 0.775 nan 8.230 nan 0.000 0.445 59 G N 0.106 108.739 108.800 -0.278 0.000 2.213 59 G HA2 -0.238 3.737 3.960 0.025 0.000 0.236 59 G HA3 -0.238 3.737 3.960 0.025 0.000 0.236 59 G C 0.177 174.983 174.900 -0.156 0.000 0.991 59 G CA 0.180 45.163 45.100 -0.195 0.000 0.629 59 G HN 0.362 nan 8.290 nan 0.000 0.517 60 L N -3.634 117.491 121.223 -0.165 0.000 3.075 60 L HA 0.651 5.006 4.340 0.025 0.000 0.274 60 L C -0.335 176.463 176.870 -0.119 0.000 1.006 60 L CA -1.631 53.138 54.840 -0.119 0.000 0.972 60 L CB 0.413 42.418 42.059 -0.090 0.000 1.515 60 L HN -0.007 nan 8.230 nan 0.000 0.402 61 L N 1.834 122.995 121.223 -0.103 0.000 2.525 61 L HA 0.390 4.745 4.340 0.025 0.000 0.278 61 L C 0.203 176.995 176.870 -0.131 0.000 1.218 61 L CA 0.185 54.958 54.840 -0.112 0.000 0.878 61 L CB 0.002 41.989 42.059 -0.120 0.000 1.127 61 L HN 0.557 nan 8.230 nan 0.000 0.492 62 R N 1.903 122.328 120.500 -0.125 0.000 2.764 62 R HA 0.447 4.802 4.340 0.025 0.000 0.270 62 R C -1.371 174.873 176.300 -0.093 0.000 1.014 62 R CA -0.941 55.096 56.100 -0.105 0.000 0.904 62 R CB 1.733 32.016 30.300 -0.028 0.000 1.236 62 R HN 0.182 nan 8.270 nan 0.000 0.466 63 F N 0.868 120.837 119.950 0.031 0.000 2.438 63 F HA 0.284 4.825 4.527 0.024 0.000 0.356 63 F C 0.402 176.240 175.800 0.064 0.000 1.099 63 F CA -0.255 57.776 58.000 0.050 0.000 1.185 63 F CB 1.085 40.107 39.000 0.037 0.000 1.115 63 F HN -0.065 nan 8.300 nan 0.000 0.526 64 V N 3.346 123.457 119.914 0.329 0.000 2.487 64 V HA 0.311 4.446 4.120 0.025 0.000 0.298 64 V C 0.365 176.562 176.094 0.171 0.000 1.028 64 V CA -0.364 62.087 62.300 0.252 0.000 0.860 64 V CB 1.624 33.659 31.823 0.352 0.000 0.991 64 V HN 0.908 nan 8.190 nan 0.000 0.427 65 T N 0.519 114.998 114.554 -0.125 0.000 2.955 65 T HA 0.700 5.065 4.350 0.025 0.000 0.251 65 T C 0.348 174.426 174.700 -1.038 0.000 1.002 65 T CA 0.522 62.394 62.100 -0.381 0.000 0.970 65 T CB 0.809 69.576 68.868 -0.170 0.000 1.091 65 T HN 1.193 nan 8.240 nan 0.000 0.495 66 A N 0.697 122.966 122.820 -0.919 0.000 2.544 66 A HA 0.711 5.045 4.320 0.025 0.000 0.291 66 A C -1.447 176.080 177.584 -0.095 0.000 1.055 66 A CA -0.382 51.186 52.037 -0.781 0.000 0.651 66 A CB 1.116 19.882 19.000 -0.391 0.000 1.296 66 A HN 1.173 nan 8.150 nan 0.000 0.431 67 V N -1.546 118.430 119.914 0.103 0.000 2.876 67 V HA 1.003 5.138 4.120 0.025 0.000 0.312 67 V C 0.019 176.329 176.094 0.360 0.000 1.085 67 V CA 0.041 62.540 62.300 0.333 0.000 0.945 67 V CB 1.604 33.599 31.823 0.287 0.000 1.017 67 V HN 2.059 nan 8.190 nan 0.000 0.428 68 G N 1.575 110.660 108.800 0.475 0.000 2.461 68 G HA2 0.746 4.721 3.960 0.025 0.000 0.323 68 G HA3 0.746 4.721 3.960 0.025 0.000 0.323 68 G C -0.332 174.746 174.900 0.297 0.000 1.229 68 G CA -0.016 45.313 45.100 0.382 0.000 0.941 68 G HN 1.491 nan 8.290 nan 0.000 0.477 69 T N -0.869 113.831 114.554 0.244 0.000 2.907 69 T HA 0.800 5.165 4.350 0.025 0.000 0.290 69 T C -0.479 174.340 174.700 0.199 0.000 1.066 69 T CA -0.730 61.498 62.100 0.213 0.000 1.012 69 T CB 2.420 71.355 68.868 0.111 0.000 1.184 69 T HN 0.525 nan 8.240 nan 0.000 0.522 70 Q N -1.010 118.912 119.800 0.205 0.000 2.615 70 Q HA 0.641 4.995 4.340 0.025 0.000 0.298 70 Q C 0.036 176.177 176.000 0.234 0.000 1.023 70 Q CA -1.149 54.770 55.803 0.194 0.000 0.768 70 Q CB 2.241 31.082 28.738 0.172 0.000 1.500 70 Q HN 1.011 nan 8.270 nan 0.000 0.441 71 G N -0.170 108.779 108.800 0.248 0.000 2.849 71 G HA2 0.850 4.825 3.960 0.025 0.000 0.174 71 G HA3 0.850 4.825 3.960 0.025 0.000 0.174 71 G C -1.208 173.864 174.900 0.286 0.000 1.370 71 G CA -0.004 45.288 45.100 0.320 0.000 1.040 71 G HN 0.674 nan 8.290 nan 0.000 0.582 72 A N -1.623 121.396 122.820 0.331 0.000 2.599 72 A HA 0.604 4.939 4.320 0.025 0.000 0.294 72 A C -1.474 176.332 177.584 0.371 0.000 1.055 72 A CA -0.576 51.651 52.037 0.317 0.000 0.683 72 A CB 0.673 19.882 19.000 0.349 0.000 1.278 72 A HN 0.607 nan 8.150 nan 0.000 0.412 73 I N 1.647 122.390 120.570 0.288 0.000 2.441 73 I HA 0.430 4.615 4.170 0.025 0.000 0.295 73 I C 0.806 177.104 176.117 0.301 0.000 0.994 73 I CA -0.674 60.791 61.300 0.274 0.000 1.144 73 I CB 2.228 40.322 38.000 0.158 0.000 1.314 73 I HN 0.718 nan 8.210 nan 0.000 0.445 74 S N 5.549 121.485 115.700 0.393 0.000 2.481 74 S HA 0.193 4.678 4.470 0.025 0.000 0.276 74 S C 0.994 175.699 174.600 0.174 0.000 1.247 74 S CA -0.643 57.793 58.200 0.394 0.000 1.053 74 S CB 1.094 64.621 63.200 0.545 0.000 0.925 74 S HN 0.517 nan 8.310 nan 0.000 0.491 75 K N 2.574 123.010 120.400 0.060 0.000 2.173 75 K HA -0.169 4.165 4.320 0.025 0.000 0.207 75 K C 1.636 178.268 176.600 0.053 0.000 1.046 75 K CA 1.823 58.122 56.287 0.021 0.000 0.929 75 K CB -0.232 32.243 32.500 -0.042 0.000 0.720 75 K HN 0.850 nan 8.250 nan 0.000 0.453 76 E N -0.753 119.505 120.200 0.096 0.000 2.099 76 E HA -0.048 4.317 4.350 0.025 0.000 0.191 76 E C 1.622 178.277 176.600 0.092 0.000 0.962 76 E CA 1.404 57.860 56.400 0.093 0.000 0.826 76 E CB 0.263 30.035 29.700 0.120 0.000 0.788 76 E HN 0.357 nan 8.360 nan 0.000 0.461 77 T N -2.907 111.721 114.554 0.124 0.000 3.001 77 T HA 0.230 4.595 4.350 0.025 0.000 0.251 77 T C 0.654 175.398 174.700 0.073 0.000 1.040 77 T CA 0.142 62.297 62.100 0.091 0.000 0.985 77 T CB 0.316 69.240 68.868 0.093 0.000 1.011 77 T HN -0.075 nan 8.240 nan 0.000 0.509 78 K N 0.081 120.537 120.400 0.094 0.000 3.553 78 K HA -0.105 4.230 4.320 0.025 0.000 0.303 78 K C -0.140 176.491 176.600 0.052 0.000 1.327 78 K CA 0.837 57.166 56.287 0.070 0.000 0.983 78 K CB -1.932 30.593 32.500 0.042 0.000 1.275 78 K HN 0.578 nan 8.250 nan 0.000 0.453 79 K N 1.511 121.937 120.400 0.042 0.000 2.401 79 K HA 0.096 4.431 4.320 0.025 0.000 0.278 79 K C -0.055 176.462 176.600 -0.138 0.000 1.018 79 K CA 0.271 56.496 56.287 -0.105 0.000 0.981 79 K CB 0.408 32.781 32.500 -0.212 0.000 0.933 79 K HN 0.017 nan 8.250 nan 0.000 0.477 80 K N 2.936 123.208 120.400 -0.214 0.000 2.211 80 K HA 0.248 4.582 4.320 0.025 0.000 0.275 80 K C -1.142 175.329 176.600 -0.215 0.000 1.024 80 K CA -0.387 55.868 56.287 -0.053 0.000 0.887 80 K CB 0.750 33.300 32.500 0.083 0.000 1.084 80 K HN 0.349 nan 8.250 nan 0.000 0.463 81 Y N 2.282 122.669 120.300 0.145 0.000 2.409 81 Y HA 0.425 4.990 4.550 0.024 0.000 0.343 81 Y C -0.726 175.305 175.900 0.218 0.000 0.973 81 Y CA -0.886 57.243 58.100 0.049 0.000 1.064 81 Y CB 1.564 39.994 38.460 -0.050 0.000 1.207 81 Y HN 0.514 nan 8.280 nan 0.000 0.452 82 Y N -0.971 119.474 120.300 0.242 0.000 2.521 82 Y HA 0.643 5.208 4.550 0.026 0.000 0.328 82 Y C -1.988 174.063 175.900 0.252 0.000 1.151 82 Y CA -1.680 56.548 58.100 0.214 0.000 1.054 82 Y CB 0.091 38.658 38.460 0.179 0.000 1.338 82 Y HN 0.296 nan 8.280 nan 0.000 0.453 83 V N 4.531 124.672 119.914 0.380 0.000 2.498 83 V HA 0.229 4.364 4.120 0.025 0.000 0.279 83 V C 0.678 177.051 176.094 0.466 0.000 1.048 83 V CA -0.411 62.126 62.300 0.395 0.000 0.967 83 V CB 1.371 33.389 31.823 0.325 0.000 0.988 83 V HN 0.960 nan 8.190 nan 0.000 0.473 84 K N 2.069 122.719 120.400 0.417 0.000 2.128 84 K HA 0.092 4.427 4.320 0.025 0.000 0.202 84 K C 0.714 177.513 176.600 0.332 0.000 1.050 84 K CA 1.069 57.575 56.287 0.365 0.000 0.966 84 K CB 0.303 32.951 32.500 0.246 0.000 0.759 84 K HN 0.845 nan 8.250 nan 0.000 0.454 85 T N -1.469 113.285 114.554 0.332 0.000 2.896 85 T HA 0.555 4.920 4.350 0.025 0.000 0.297 85 T C -0.956 174.002 174.700 0.431 0.000 1.108 85 T CA -0.933 61.334 62.100 0.277 0.000 1.004 85 T CB 1.533 70.483 68.868 0.136 0.000 1.159 85 T HN 0.234 nan 8.240 nan 0.000 0.499 86 Y N -1.611 118.842 120.300 0.256 0.000 2.641 86 Y HA 0.738 5.302 4.550 0.023 0.000 0.333 86 Y C -1.388 174.684 175.900 0.286 0.000 1.174 86 Y CA -1.439 56.820 58.100 0.264 0.000 1.057 86 Y CB 1.158 39.772 38.460 0.257 0.000 1.322 86 Y HN 0.730 nan 8.280 nan 0.000 0.457 87 K N 2.376 123.002 120.400 0.378 0.000 2.185 87 K HA 0.749 5.084 4.320 0.025 0.000 0.240 87 K C -1.273 175.563 176.600 0.394 0.000 0.983 87 K CA -0.935 55.525 56.287 0.288 0.000 0.873 87 K CB 2.552 35.135 32.500 0.140 0.000 1.118 87 K HN 0.700 nan 8.250 nan 0.000 0.441 88 I N 1.278 122.056 120.570 0.346 0.000 2.498 88 I HA 0.228 4.413 4.170 0.025 0.000 0.290 88 I C -0.986 175.214 176.117 0.138 0.000 1.032 88 I CA -0.884 60.563 61.300 0.245 0.000 1.073 88 I CB 2.134 40.270 38.000 0.227 0.000 1.251 88 I HN 0.404 nan 8.210 nan 0.000 0.426 89 D N 4.895 125.364 120.400 0.116 0.000 2.248 89 D HA 0.600 5.255 4.640 0.025 0.000 0.246 89 D C -0.659 175.867 176.300 0.377 0.000 1.027 89 D CA -0.104 54.015 54.000 0.199 0.000 0.853 89 D CB 2.540 43.418 40.800 0.129 0.000 1.243 89 D HN 0.274 nan 8.370 nan 0.000 0.462 90 V N -1.192 118.918 119.914 0.327 0.000 3.001 90 V HA 0.929 5.063 4.120 0.025 0.000 0.314 90 V C -0.356 175.748 176.094 0.016 0.000 1.099 90 V CA -0.708 61.734 62.300 0.236 0.000 0.989 90 V CB 1.995 33.888 31.823 0.118 0.000 1.040 90 V HN 0.453 nan 8.190 nan 0.000 0.434 91 S N 0.366 115.963 115.700 -0.172 0.000 2.541 91 S HA 0.518 5.003 4.470 0.025 0.000 0.271 91 S C 0.609 175.136 174.600 -0.122 0.000 1.133 91 S CA 0.133 58.104 58.200 -0.382 0.000 0.876 91 S CB 2.069 64.600 63.200 -1.116 0.000 1.105 91 S HN 1.854 nan 8.310 nan 0.000 0.470 92 S N 2.189 117.817 115.700 -0.120 0.000 2.593 92 S HA 0.076 4.561 4.470 0.025 0.000 0.217 92 S C 0.560 175.164 174.600 0.006 0.000 0.966 92 S CA 0.666 58.848 58.200 -0.029 0.000 0.914 92 S CB -0.565 62.606 63.200 -0.049 0.000 0.776 92 S HN 0.852 nan 8.310 nan 0.000 0.523 93 N N -0.724 117.902 118.700 -0.122 0.000 2.286 93 N HA 0.243 4.998 4.740 0.025 0.000 0.245 93 N C 0.895 176.064 175.510 -0.570 0.000 1.363 93 N CA 0.092 53.053 53.050 -0.148 0.000 0.822 93 N CB -0.257 38.145 38.487 -0.141 0.000 1.345 93 N HN 0.313 nan 8.380 nan 0.000 0.494 94 G N 0.457 108.457 108.800 -1.333 0.000 2.200 94 G HA2 -0.423 3.551 3.960 0.025 0.000 0.268 94 G HA3 -0.423 3.551 3.960 0.025 0.000 0.268 94 G C 0.575 174.856 174.900 -1.032 0.000 0.986 94 G CA 1.222 45.094 45.100 -2.048 0.000 0.677 94 G HN 0.635 nan 8.290 nan 0.000 0.532 95 E N -0.573 119.134 120.200 -0.822 0.000 2.378 95 E HA 0.069 4.434 4.350 0.025 0.000 0.200 95 E C -0.395 175.924 176.600 -0.468 0.000 0.882 95 E CA -0.003 56.129 56.400 -0.447 0.000 1.061 95 E CB 0.476 30.017 29.700 -0.266 0.000 1.049 95 E HN 0.296 nan 8.360 nan 0.000 0.494 96 D N 0.524 120.613 120.400 -0.518 0.000 2.295 96 D HA 0.157 4.812 4.640 0.025 0.000 0.248 96 D C -1.351 174.647 176.300 -0.503 0.000 1.154 96 D CA 0.130 53.923 54.000 -0.345 0.000 0.857 96 D CB 0.321 40.990 40.800 -0.218 0.000 1.117 96 D HN 0.135 nan 8.370 nan 0.000 0.468 97 W N 2.984 124.218 121.300 -0.111 0.000 2.417 97 W HA 0.397 5.074 4.660 0.030 0.000 0.315 97 W C -0.345 176.133 176.519 -0.069 0.000 1.045 97 W CA -0.800 56.482 57.345 -0.106 0.000 1.221 97 W CB 1.062 30.433 29.460 -0.148 0.000 1.309 97 W HN 0.072 nan 8.180 nan 0.000 0.453 98 I N 3.005 123.668 120.570 0.154 0.000 2.412 98 I HA 0.352 4.537 4.170 0.025 0.000 0.296 98 I C 0.387 176.564 176.117 0.100 0.000 0.987 98 I CA -0.986 60.367 61.300 0.088 0.000 1.180 98 I CB 1.091 39.112 38.000 0.035 0.000 1.340 98 I HN 0.267 nan 8.210 nan 0.000 0.455 99 T N 6.023 120.615 114.554 0.062 0.000 2.882 99 T HA 0.481 4.845 4.350 0.025 0.000 0.287 99 T C 0.725 175.434 174.700 0.014 0.000 0.992 99 T CA -0.451 61.676 62.100 0.045 0.000 1.076 99 T CB 1.030 69.912 68.868 0.023 0.000 0.961 99 T HN 0.274 nan 8.240 nan 0.000 0.490 100 I N 4.337 124.909 120.570 0.003 0.000 2.680 100 I HA 0.018 4.203 4.170 0.025 0.000 0.286 100 I C 0.815 176.901 176.117 -0.053 0.000 1.144 100 I CA 0.173 61.453 61.300 -0.033 0.000 1.370 100 I CB -0.064 37.910 38.000 -0.044 0.000 1.420 100 I HN 0.309 nan 8.210 nan 0.000 0.540 101 K N 5.646 126.027 120.400 -0.031 0.000 2.118 101 K HA 0.353 4.688 4.320 0.025 0.000 0.254 101 K C -0.290 176.295 176.600 -0.024 0.000 0.961 101 K CA -0.849 55.413 56.287 -0.040 0.000 0.876 101 K CB 1.596 34.084 32.500 -0.019 0.000 1.077 101 K HN 0.348 nan 8.250 nan 0.000 0.440 102 E N 0.761 120.937 120.200 -0.040 0.000 2.089 102 E HA 0.307 4.672 4.350 0.025 0.000 0.284 102 E C 0.737 177.334 176.600 -0.006 0.000 1.023 102 E CA 0.402 56.794 56.400 -0.013 0.000 0.819 102 E CB 0.334 30.016 29.700 -0.031 0.000 1.076 102 E HN 0.744 nan 8.360 nan 0.000 0.396 103 G N 5.394 114.200 108.800 0.010 0.000 2.686 103 G HA2 -0.454 3.521 3.960 0.025 0.000 0.329 103 G HA3 -0.454 3.521 3.960 0.025 0.000 0.329 103 G C 0.819 175.720 174.900 0.002 0.000 1.187 103 G CA 0.637 45.742 45.100 0.008 0.000 0.965 103 G HN 0.641 nan 8.290 nan 0.000 0.549 104 N N 1.685 120.382 118.700 -0.005 0.000 2.238 104 N HA 0.203 4.958 4.740 0.025 0.000 0.235 104 N C -0.330 175.170 175.510 -0.018 0.000 1.209 104 N CA 0.757 53.802 53.050 -0.008 0.000 0.879 104 N CB 0.145 38.629 38.487 -0.005 0.000 1.136 104 N HN 0.806 nan 8.380 nan 0.000 0.517 105 K N 0.210 120.593 120.400 -0.027 0.000 2.413 105 K HA 0.550 4.885 4.320 0.025 0.000 0.257 105 K C -2.928 173.634 176.600 -0.063 0.000 0.946 105 K CA -1.942 54.320 56.287 -0.040 0.000 0.823 105 K CB 1.783 34.259 32.500 -0.040 0.000 1.109 105 K HN -0.145 nan 8.250 nan 0.000 0.427 106 P HA -0.115 nan 4.420 nan 0.000 0.264 106 P C -0.544 176.660 177.300 -0.160 0.000 1.179 106 P CA -0.171 62.873 63.100 -0.092 0.000 0.763 106 P CB 0.478 32.139 31.700 -0.066 0.000 0.806 107 V N 4.927 124.682 119.914 -0.265 0.000 2.407 107 V HA 0.172 4.307 4.120 0.025 0.000 0.278 107 V C 0.365 176.115 176.094 -0.574 0.000 1.037 107 V CA -0.421 61.587 62.300 -0.487 0.000 0.900 107 V CB 1.111 32.431 31.823 -0.838 0.000 0.983 107 V HN 0.354 nan 8.190 nan 0.000 0.459 108 L N 6.647 127.615 121.223 -0.426 0.000 2.259 108 L HA 0.540 4.895 4.340 0.025 0.000 0.288 108 L C -0.544 176.108 176.870 -0.363 0.000 1.051 108 L CA 0.259 54.919 54.840 -0.300 0.000 0.824 108 L CB 0.059 42.033 42.059 -0.142 0.000 1.206 108 L HN 0.425 nan 8.230 nan 0.000 0.429 109 F N 2.986 122.784 119.950 -0.254 0.000 2.443 109 F HA 0.327 4.868 4.527 0.023 0.000 0.353 109 F C 0.836 176.454 175.800 -0.304 0.000 1.101 109 F CA -0.188 57.605 58.000 -0.346 0.000 1.226 109 F CB 0.482 39.100 39.000 -0.637 0.000 1.140 109 F HN 0.392 nan 8.300 nan 0.000 0.557 110 Q N 2.181 122.022 119.800 0.069 0.000 2.279 110 Q HA 0.346 4.701 4.340 0.025 0.000 0.256 110 Q C 0.495 176.595 176.000 0.165 0.000 0.937 110 Q CA -0.043 55.818 55.803 0.096 0.000 0.933 110 Q CB 1.610 30.403 28.738 0.092 0.000 1.189 110 Q HN 0.953 nan 8.270 nan 0.000 0.417 111 G N 3.026 111.978 108.800 0.253 0.000 3.434 111 G HA2 0.193 4.168 3.960 0.025 0.000 0.197 111 G HA3 0.193 4.168 3.960 0.025 0.000 0.197 111 G C -0.255 174.810 174.900 0.275 0.000 1.559 111 G CA -0.427 44.902 45.100 0.383 0.000 0.852 111 G HN 0.549 nan 8.290 nan 0.000 0.682 112 N N -0.305 118.576 118.700 0.302 0.000 2.508 112 N HA 0.446 5.201 4.740 0.025 0.000 0.285 112 N C 0.530 176.103 175.510 0.104 0.000 1.144 112 N CA 0.244 53.399 53.050 0.175 0.000 0.978 112 N CB 1.674 40.267 38.487 0.177 0.000 1.180 112 N HN 0.462 nan 8.380 nan 0.000 0.484 113 T N -3.338 111.119 114.554 -0.163 0.000 3.043 113 T HA 0.221 4.586 4.350 0.025 0.000 0.272 113 T C -0.132 174.138 174.700 -0.716 0.000 0.990 113 T CA -0.333 61.628 62.100 -0.232 0.000 0.897 113 T CB -0.496 68.343 68.868 -0.048 0.000 1.111 113 T HN 0.673 nan 8.240 nan 0.000 0.529 114 N N 0.201 118.339 118.700 -0.937 0.000 2.972 114 N HA 0.535 5.290 4.740 0.025 0.000 0.262 114 N C -2.922 172.231 175.510 -0.594 0.000 1.478 114 N CA -1.777 50.785 53.050 -0.813 0.000 0.841 114 N CB 0.773 39.091 38.487 -0.282 0.000 1.512 114 N HN -0.192 nan 8.380 nan 0.000 0.548 115 P HA 0.131 nan 4.420 nan 0.000 0.252 115 P C 0.548 177.905 177.300 0.095 0.000 1.211 115 P CA 0.826 63.993 63.100 0.112 0.000 0.824 115 P CB 0.328 32.165 31.700 0.230 0.000 1.077 116 T N -5.214 109.364 114.554 0.040 0.000 3.015 116 T HA 0.121 4.486 4.350 0.025 0.000 0.250 116 T C 0.622 175.350 174.700 0.046 0.000 1.057 116 T CA 0.027 62.160 62.100 0.054 0.000 1.066 116 T CB -0.497 68.394 68.868 0.040 0.000 0.959 116 T HN -0.160 nan 8.240 nan 0.000 0.488 117 D N 1.684 122.098 120.400 0.023 0.000 2.313 117 D HA 0.406 5.061 4.640 0.025 0.000 0.247 117 D C -0.379 175.957 176.300 0.061 0.000 1.094 117 D CA -0.333 53.685 54.000 0.031 0.000 0.925 117 D CB 1.948 42.752 40.800 0.007 0.000 1.188 117 D HN 0.055 nan 8.370 nan 0.000 0.430 118 V N 1.946 121.901 119.914 0.068 0.000 2.432 118 V HA 0.251 4.386 4.120 0.025 0.000 0.275 118 V C 0.241 176.388 176.094 0.088 0.000 1.043 118 V CA -0.503 61.854 62.300 0.095 0.000 0.925 118 V CB 1.569 33.449 31.823 0.095 0.000 0.985 118 V HN 0.211 nan 8.190 nan 0.000 0.466 119 V N 5.890 125.875 119.914 0.119 0.000 2.443 119 V HA 0.361 4.496 4.120 0.025 0.000 0.293 119 V C -0.185 175.989 176.094 0.134 0.000 1.021 119 V CA -0.585 61.783 62.300 0.114 0.000 0.848 119 V CB 2.016 33.918 31.823 0.133 0.000 0.998 119 V HN 0.594 nan 8.190 nan 0.000 0.424 120 V N 4.469 124.427 119.914 0.073 0.000 2.432 120 V HA 0.695 4.829 4.120 0.025 0.000 0.275 120 V C 0.567 176.685 176.094 0.039 0.000 1.043 120 V CA -0.183 62.135 62.300 0.031 0.000 0.925 120 V CB 1.610 33.360 31.823 -0.122 0.000 0.985 120 V HN 0.966 nan 8.190 nan 0.000 0.466 121 A N 5.665 128.517 122.820 0.053 0.000 2.273 121 A HA 0.732 5.067 4.320 0.025 0.000 0.315 121 A C -0.619 176.939 177.584 -0.043 0.000 1.256 121 A CA -0.471 51.589 52.037 0.037 0.000 0.851 121 A CB 0.993 19.990 19.000 -0.004 0.000 1.172 121 A HN 0.625 nan 8.150 nan 0.000 0.508 122 V N 3.940 123.869 119.914 0.025 0.000 2.432 122 V HA 0.309 4.444 4.120 0.025 0.000 0.275 122 V C -0.266 175.969 176.094 0.237 0.000 1.043 122 V CA -0.489 61.796 62.300 -0.026 0.000 0.925 122 V CB 0.193 32.004 31.823 -0.021 0.000 0.985 122 V HN 0.652 nan 8.190 nan 0.000 0.466 123 F N 6.012 126.036 119.950 0.123 0.000 2.506 123 F HA 0.272 4.815 4.527 0.026 0.000 0.351 123 F C -0.773 175.125 175.800 0.164 0.000 1.136 123 F CA -2.570 55.567 58.000 0.229 0.000 1.298 123 F CB -0.494 38.621 39.000 0.191 0.000 1.145 123 F HN 0.350 nan 8.300 nan 0.000 0.593 124 P HA -0.156 nan 4.420 nan 0.000 0.216 124 P C -0.144 177.258 177.300 0.169 0.000 1.150 124 P CA 1.879 65.099 63.100 0.199 0.000 0.843 124 P CB 0.265 32.050 31.700 0.143 0.000 0.787 125 K N -1.733 118.798 120.400 0.218 0.000 2.443 125 K HA 0.450 4.785 4.320 0.025 0.000 0.251 125 K C -2.847 173.895 176.600 0.236 0.000 0.972 125 K CA -2.416 53.973 56.287 0.171 0.000 0.833 125 K CB 1.565 34.149 32.500 0.139 0.000 1.317 125 K HN -0.247 nan 8.250 nan 0.000 0.441 126 P HA 0.203 nan 4.420 nan 0.000 0.271 126 P C -0.882 176.592 177.300 0.291 0.000 1.216 126 P CA -0.084 63.125 63.100 0.182 0.000 0.771 126 P CB 0.506 32.208 31.700 0.003 0.000 0.864 127 L N 3.411 124.865 121.223 0.384 0.000 2.334 127 L HA 0.528 4.883 4.340 0.025 0.000 0.273 127 L C 0.161 177.213 176.870 0.304 0.000 1.013 127 L CA -0.879 54.156 54.840 0.325 0.000 0.816 127 L CB 1.557 43.796 42.059 0.301 0.000 1.278 127 L HN 0.209 nan 8.230 nan 0.000 0.431 128 I N 1.715 122.389 120.570 0.175 0.000 2.330 128 I HA 0.371 4.555 4.170 0.025 0.000 0.286 128 I C 0.029 176.160 176.117 0.023 0.000 1.025 128 I CA 0.186 61.503 61.300 0.027 0.000 1.197 128 I CB 1.484 39.436 38.000 -0.079 0.000 1.358 128 I HN 0.597 nan 8.210 nan 0.000 0.467 129 T N 4.434 119.005 114.554 0.027 0.000 2.647 129 T HA 0.452 4.817 4.350 0.025 0.000 0.295 129 T C 0.289 174.988 174.700 -0.001 0.000 1.126 129 T CA -0.371 61.746 62.100 0.028 0.000 1.040 129 T CB 2.079 70.993 68.868 0.077 0.000 1.472 129 T HN 0.697 nan 8.240 nan 0.000 0.500 130 R N -1.089 119.413 120.500 0.002 0.000 2.663 130 R HA 0.362 4.717 4.340 0.025 0.000 0.199 130 R C -0.810 175.348 176.300 -0.238 0.000 0.870 130 R CA -0.023 56.003 56.100 -0.123 0.000 1.040 130 R CB 0.464 30.673 30.300 -0.152 0.000 1.524 130 R HN 0.432 nan 8.270 nan 0.000 0.643 131 F N 1.570 121.496 119.950 -0.039 0.000 2.436 131 F HA 0.473 5.017 4.527 0.027 0.000 0.340 131 F C -0.342 175.546 175.800 0.147 0.000 1.113 131 F CA -0.789 57.233 58.000 0.037 0.000 1.022 131 F CB 2.186 41.137 39.000 -0.082 0.000 1.128 131 F HN -0.313 nan 8.300 nan 0.000 0.466 132 V N 4.500 124.622 119.914 0.347 0.000 2.409 132 V HA 0.502 4.637 4.120 0.025 0.000 0.291 132 V C -0.443 175.812 176.094 0.268 0.000 1.020 132 V CA -0.857 61.625 62.300 0.303 0.000 0.848 132 V CB 1.730 33.696 31.823 0.238 0.000 0.990 132 V HN 0.722 nan 8.190 nan 0.000 0.430 133 R N 5.682 126.317 120.500 0.225 0.000 2.439 133 R HA 0.660 5.014 4.340 0.025 0.000 0.310 133 R C -1.332 174.953 176.300 -0.026 0.000 0.955 133 R CA -0.613 55.493 56.100 0.009 0.000 0.853 133 R CB 1.292 31.381 30.300 -0.351 0.000 1.171 133 R HN 0.679 nan 8.270 nan 0.000 0.449 134 I N 4.345 124.859 120.570 -0.094 0.000 2.396 134 I HA 0.267 4.452 4.170 0.025 0.000 0.292 134 I C -0.059 176.088 176.117 0.049 0.000 0.999 134 I CA -0.526 60.733 61.300 -0.067 0.000 1.310 134 I CB 1.602 39.392 38.000 -0.349 0.000 1.404 134 I HN 0.476 nan 8.210 nan 0.000 0.496 135 K N 6.807 127.317 120.400 0.183 0.000 2.626 135 K HA 0.366 4.701 4.320 0.025 0.000 0.223 135 K C -2.620 174.179 176.600 0.331 0.000 0.992 135 K CA -1.763 54.666 56.287 0.236 0.000 1.024 135 K CB 1.194 33.809 32.500 0.191 0.000 1.225 135 K HN 0.192 nan 8.250 nan 0.000 0.498 136 P HA -0.169 nan 4.420 nan 0.000 0.261 136 P C -0.097 177.536 177.300 0.554 0.000 1.165 136 P CA 0.492 63.845 63.100 0.421 0.000 0.759 136 P CB 0.949 32.795 31.700 0.245 0.000 0.772 137 A N 2.907 126.055 122.820 0.547 0.000 2.026 137 A HA 0.297 4.631 4.320 0.025 0.000 0.201 137 A C 0.663 178.385 177.584 0.231 0.000 1.318 137 A CA 1.245 53.537 52.037 0.425 0.000 0.857 137 A CB -0.014 19.142 19.000 0.260 0.000 0.939 137 A HN 0.541 nan 8.150 nan 0.000 0.476 138 T N -3.916 110.750 114.554 0.187 0.000 2.843 138 T HA 0.599 4.964 4.350 0.025 0.000 0.302 138 T C -0.987 173.774 174.700 0.101 0.000 1.232 138 T CA -0.292 61.646 62.100 -0.271 0.000 1.009 138 T CB 1.282 70.042 68.868 -0.180 0.000 1.254 138 T HN 1.151 nan 8.240 nan 0.000 0.504 139 W N -0.460 120.853 121.300 0.022 0.000 2.937 139 W HA 0.796 5.466 4.660 0.017 0.000 0.360 139 W C -1.678 174.734 176.519 -0.177 0.000 1.215 139 W CA -0.920 56.390 57.345 -0.059 0.000 1.183 139 W CB 0.678 30.105 29.460 -0.055 0.000 1.458 139 W HN 0.832 nan 8.180 nan 0.000 0.574 140 E N 0.519 120.643 120.200 -0.126 0.000 2.176 140 E HA 0.577 4.941 4.350 0.025 0.000 0.267 140 E C 0.448 176.927 176.600 -0.202 0.000 0.893 140 E CA 0.376 56.581 56.400 -0.325 0.000 0.761 140 E CB 1.626 30.824 29.700 -0.837 0.000 1.133 140 E HN 0.659 nan 8.360 nan 0.000 0.409 141 T N 1.622 116.124 114.554 -0.087 0.000 12.892 141 T HA -0.219 4.145 4.350 0.025 0.000 0.418 141 T C 0.631 175.382 174.700 0.085 0.000 1.450 141 T CA 1.512 63.545 62.100 -0.112 0.000 2.382 141 T CB -1.570 67.048 68.868 -0.417 0.000 2.816 141 T HN 0.992 nan 8.240 nan 0.000 0.702 142 G N -0.389 108.543 108.800 0.220 0.000 2.488 142 G HA2 0.592 4.567 3.960 0.025 0.000 0.301 142 G HA3 0.592 4.567 3.960 0.025 0.000 0.301 142 G C -1.885 172.902 174.900 -0.188 0.000 1.339 142 G CA -0.795 44.367 45.100 0.103 0.000 0.803 142 G HN 0.541 nan 8.290 nan 0.000 0.482 143 I N 1.686 121.852 120.570 -0.674 0.000 2.304 143 I HA 0.521 4.705 4.170 0.025 0.000 0.291 143 I C 0.188 175.949 176.117 -0.593 0.000 1.018 143 I CA -0.250 60.639 61.300 -0.686 0.000 1.260 143 I CB 1.373 38.784 38.000 -0.982 0.000 1.390 143 I HN 0.330 nan 8.210 nan 0.000 0.475 144 S N 7.835 123.372 115.700 -0.272 0.000 2.546 144 S HA 0.786 5.271 4.470 0.025 0.000 0.272 144 S C -0.893 173.778 174.600 0.118 0.000 1.140 144 S CA -0.635 57.470 58.200 -0.158 0.000 0.920 144 S CB 1.320 64.472 63.200 -0.080 0.000 1.083 144 S HN 0.541 nan 8.310 nan 0.000 0.476 145 M N 3.101 122.860 119.600 0.265 0.000 2.520 145 M HA 0.555 5.050 4.480 0.025 0.000 0.283 145 M C -1.053 175.477 176.300 0.383 0.000 1.237 145 M CA -0.606 54.895 55.300 0.335 0.000 0.885 145 M CB 2.843 35.649 32.600 0.342 0.000 1.727 145 M HN 0.584 nan 8.290 nan 0.000 0.468 146 R N 1.421 122.123 120.500 0.336 0.000 2.673 146 R HA 0.833 5.188 4.340 0.025 0.000 0.281 146 R C -1.611 174.904 176.300 0.359 0.000 0.991 146 R CA -0.530 55.757 56.100 0.310 0.000 0.896 146 R CB 2.500 32.924 30.300 0.207 0.000 1.201 146 R HN 0.643 nan 8.270 nan 0.000 0.457 147 F N -0.834 119.140 119.950 0.040 0.000 2.789 147 F HA 0.777 5.320 4.527 0.027 0.000 0.319 147 F C -1.383 174.403 175.800 -0.024 0.000 1.168 147 F CA -1.147 56.863 58.000 0.017 0.000 0.934 147 F CB 1.617 40.610 39.000 -0.013 0.000 1.375 147 F HN 0.372 nan 8.300 nan 0.000 0.480 148 E N 0.495 120.723 120.200 0.047 0.000 2.352 148 E HA 0.644 5.009 4.350 0.025 0.000 0.280 148 E C -2.258 174.233 176.600 -0.182 0.000 0.930 148 E CA -0.665 55.594 56.400 -0.235 0.000 0.765 148 E CB 2.372 31.854 29.700 -0.364 0.000 1.219 148 E HN 0.713 nan 8.360 nan 0.000 0.434 149 V N 3.987 123.748 119.914 -0.254 0.000 2.547 149 V HA 0.530 4.665 4.120 0.025 0.000 0.299 149 V C -0.837 175.035 176.094 -0.370 0.000 1.040 149 V CA -0.510 61.721 62.300 -0.115 0.000 0.913 149 V CB 1.034 32.889 31.823 0.053 0.000 0.992 149 V HN 0.636 nan 8.190 nan 0.000 0.449 150 Y N 1.645 121.943 120.300 -0.004 0.000 2.429 150 Y HA 0.868 5.433 4.550 0.024 0.000 0.342 150 Y C 0.691 176.566 175.900 -0.042 0.000 1.004 150 Y CA 0.169 58.246 58.100 -0.038 0.000 1.075 150 Y CB 2.400 40.815 38.460 -0.074 0.000 1.214 150 Y HN 0.894 nan 8.280 nan 0.000 0.455 151 G N -0.276 108.609 108.800 0.142 0.000 2.441 151 G HA2 0.473 4.448 3.960 0.025 0.000 0.225 151 G HA3 0.473 4.448 3.960 0.025 0.000 0.225 151 G C -1.480 173.487 174.900 0.111 0.000 1.200 151 G CA -0.186 44.982 45.100 0.115 0.000 0.947 151 G HN 1.163 nan 8.290 nan 0.000 0.484 152 c N -1.683 117.011 118.600 0.157 0.000 3.306 152 c HA 0.829 5.414 4.570 0.025 0.000 0.335 152 c C -0.368 173.837 174.090 0.192 0.000 1.382 152 c CA -1.333 55.084 56.329 0.148 0.000 1.254 152 c CB 0.903 43.491 42.510 0.130 0.000 1.555 152 c HN 0.985 nan 8.230 nan 0.000 0.463 153 K N 0.716 121.197 120.400 0.134 0.000 2.219 153 K HA 0.521 4.856 4.320 0.025 0.000 0.258 153 K C -0.301 176.398 176.600 0.164 0.000 1.008 153 K CA 0.002 56.344 56.287 0.091 0.000 0.928 153 K CB 0.518 33.044 32.500 0.045 0.000 0.983 153 K HN 0.552 nan 8.250 nan 0.000 0.484 154 I N 2.079 122.644 120.570 -0.008 0.000 2.474 154 I HA 0.064 4.249 4.170 0.025 0.000 0.287 154 I C 0.083 176.241 176.117 0.069 0.000 1.048 154 I CA 0.483 61.706 61.300 -0.130 0.000 1.383 154 I CB 0.794 38.518 38.000 -0.460 0.000 1.412 154 I HN 0.741 nan 8.210 nan 0.000 0.531 155 T N 0.000 114.717 114.554 0.272 0.000 3.816 155 T HA 0.000 4.365 4.350 0.025 0.000 0.228 155 T CA 0.000 62.218 62.100 0.196 0.000 1.349 155 T CB 0.000 68.919 68.868 0.086 0.000 0.612 155 T HN 0.000 nan 8.240 nan 0.000 0.658