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 2fco_1_A DATA FIRST_RESID 30 DATA SEQUENCE GMTLEDDLNA TNEYYRERGI AVIHKKPTPV XXXXXXXXXX XXXXXXXAYF DATA SEQUENCE RQASTTDYNG VYRGKYIDFE AKETKNKTAF PLKNFHAHQI RHMEQVVAHG DATA SEQUENCE GICFAILRFS LLNETYLLDA SHLIAWWNKQ EAGGRKSIPK QEIERHGHSI DATA SEQUENCE PLGYQPRIDY ISVVDNVYFT R 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 30 G HA2 0.000 nan 3.960 nan 0.000 0.244 30 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 30 G C 0.000 174.905 174.900 0.009 0.000 0.946 30 G CA 0.000 45.107 45.100 0.011 0.000 0.502 31 M N 0.979 120.588 119.600 0.014 0.000 2.470 31 M HA 0.147 4.627 4.480 0.000 0.000 0.262 31 M C 1.724 178.036 176.300 0.020 0.000 1.211 31 M CA 0.322 55.631 55.300 0.014 0.000 1.125 31 M CB 0.480 33.089 32.600 0.014 0.000 1.480 31 M HN 0.623 nan 8.290 nan 0.000 0.541 32 T N 0.062 114.631 114.554 0.025 0.000 2.795 32 T HA 0.086 4.436 4.350 0.000 0.000 0.314 32 T C 0.993 175.718 174.700 0.042 0.000 1.069 32 T CA -0.444 61.676 62.100 0.034 0.000 1.071 32 T CB 1.181 70.071 68.868 0.038 0.000 0.988 32 T HN 0.158 nan 8.240 nan 0.000 0.543 33 L N 0.472 121.726 121.223 0.052 0.000 2.083 33 L HA 0.019 4.359 4.340 0.000 0.000 0.209 33 L C 2.644 179.564 176.870 0.084 0.000 1.083 33 L CA 2.063 56.938 54.840 0.059 0.000 0.752 33 L CB -1.204 40.896 42.059 0.067 0.000 0.899 33 L HN 0.980 nan 8.230 nan 0.000 0.433 34 E N -0.757 119.509 120.200 0.109 0.000 2.077 34 E HA -0.248 4.103 4.350 0.000 0.000 0.193 34 E C 1.674 178.351 176.600 0.129 0.000 0.989 34 E CA 1.556 58.052 56.400 0.161 0.000 0.800 34 E CB -0.043 29.739 29.700 0.137 0.000 0.746 34 E HN 0.583 nan 8.360 nan 0.000 0.452 35 D N 0.706 121.153 120.400 0.079 0.000 2.117 35 D HA -0.154 4.486 4.640 0.000 0.000 0.197 35 D C 1.563 177.887 176.300 0.040 0.000 0.987 35 D CA 1.035 55.068 54.000 0.055 0.000 0.829 35 D CB -0.321 40.498 40.800 0.032 0.000 0.961 35 D HN 0.237 nan 8.370 nan 0.000 0.460 36 D N 0.498 120.916 120.400 0.031 0.000 2.144 36 D HA -0.075 4.565 4.640 0.000 0.000 0.199 36 D C 2.359 178.671 176.300 0.020 0.000 0.984 36 D CA 0.329 54.331 54.000 0.002 0.000 0.834 36 D CB -0.264 40.535 40.800 -0.002 0.000 0.955 36 D HN 0.233 nan 8.370 nan 0.000 0.465 37 L N 0.725 121.990 121.223 0.070 0.000 2.141 37 L HA -0.103 4.237 4.340 0.000 0.000 0.209 37 L C 2.098 179.061 176.870 0.155 0.000 1.094 37 L CA 0.633 55.542 54.840 0.116 0.000 0.763 37 L CB -0.255 41.857 42.059 0.088 0.000 0.908 37 L HN -0.008 nan 8.230 nan 0.000 0.437 38 N N 0.383 119.169 118.700 0.144 0.000 2.120 38 N HA -0.147 4.593 4.740 0.000 0.000 0.188 38 N C 1.896 177.440 175.510 0.058 0.000 1.024 38 N CA 1.577 54.700 53.050 0.123 0.000 0.852 38 N CB -0.175 38.372 38.487 0.100 0.000 1.003 38 N HN 0.299 nan 8.380 nan 0.000 0.424 39 A N 0.486 123.313 122.820 0.012 0.000 1.930 39 A HA -0.089 4.231 4.320 0.000 0.000 0.217 39 A C 2.396 179.934 177.584 -0.075 0.000 1.175 39 A CA 1.790 53.802 52.037 -0.041 0.000 0.627 39 A CB -0.921 18.024 19.000 -0.092 0.000 0.815 39 A HN 0.272 nan 8.150 nan 0.000 0.443 40 T N 0.726 115.221 114.554 -0.099 0.000 2.737 40 T HA -0.113 4.237 4.350 0.000 0.000 0.265 40 T C 1.827 176.375 174.700 -0.254 0.000 1.038 40 T CA 1.470 63.421 62.100 -0.248 0.000 1.144 40 T CB -0.374 68.373 68.868 -0.200 0.000 0.866 40 T HN 0.486 nan 8.240 nan 0.000 0.434 41 N N 1.008 119.714 118.700 0.010 0.000 2.244 41 N HA -0.074 4.666 4.740 0.000 0.000 0.183 41 N C 1.851 177.391 175.510 0.050 0.000 1.016 41 N CA 0.826 53.954 53.050 0.130 0.000 0.866 41 N CB -0.298 38.309 38.487 0.200 0.000 0.980 41 N HN 0.589 nan 8.380 nan 0.000 0.430 42 E N -0.080 120.135 120.200 0.024 0.000 2.051 42 E HA -0.224 4.126 4.350 0.000 0.000 0.192 42 E C 1.883 178.504 176.600 0.034 0.000 0.991 42 E CA 0.775 57.189 56.400 0.023 0.000 0.799 42 E CB -0.173 29.546 29.700 0.031 0.000 0.748 42 E HN 0.419 nan 8.360 nan 0.000 0.449 43 Y N 0.128 120.362 120.300 -0.109 0.000 2.128 43 Y HA -0.299 4.251 4.550 0.000 0.000 0.284 43 Y C 1.812 177.702 175.900 -0.017 0.000 1.154 43 Y CA 1.925 59.957 58.100 -0.112 0.000 1.149 43 Y CB -0.521 37.800 38.460 -0.231 0.000 0.976 43 Y HN 0.121 nan 8.280 nan 0.000 0.505 44 Y N 0.748 120.968 120.300 -0.134 0.000 2.207 44 Y HA -0.189 4.361 4.550 0.000 0.000 0.287 44 Y C 2.616 178.396 175.900 -0.200 0.000 1.156 44 Y CA 1.575 59.532 58.100 -0.237 0.000 1.182 44 Y CB -0.759 37.642 38.460 -0.098 0.000 0.979 44 Y HN 0.150 nan 8.280 nan 0.000 0.521 45 R N 0.033 120.558 120.500 0.042 0.000 2.066 45 R HA -0.129 4.211 4.340 0.000 0.000 0.232 45 R C 2.045 178.328 176.300 -0.028 0.000 1.131 45 R CA 1.525 57.631 56.100 0.010 0.000 0.955 45 R CB -0.355 29.951 30.300 0.010 0.000 0.851 45 R HN 0.455 nan 8.270 nan 0.000 0.432 46 E N 0.199 120.365 120.200 -0.056 0.000 2.150 46 E HA -0.111 4.239 4.350 0.000 0.000 0.193 46 E C 1.695 178.232 176.600 -0.105 0.000 0.985 46 E CA 0.644 57.009 56.400 -0.058 0.000 0.814 46 E CB 0.118 29.797 29.700 -0.035 0.000 0.752 46 E HN 0.144 nan 8.360 nan 0.000 0.466 47 R N -0.219 120.148 120.500 -0.220 0.000 2.317 47 R HA 0.079 4.419 4.340 0.000 0.000 0.208 47 R C 0.941 177.158 176.300 -0.138 0.000 0.914 47 R CA 0.631 56.589 56.100 -0.237 0.000 1.060 47 R CB 0.405 30.391 30.300 -0.524 0.000 1.015 47 R HN 0.255 nan 8.270 nan 0.000 0.498 48 G N 1.700 110.445 108.800 -0.091 0.000 2.221 48 G HA2 -0.257 3.703 3.960 0.000 0.000 0.265 48 G HA3 -0.257 3.703 3.960 0.000 0.000 0.265 48 G C 0.694 175.570 174.900 -0.040 0.000 1.041 48 G CA 0.396 45.468 45.100 -0.047 0.000 0.807 48 G HN 0.384 nan 8.290 nan 0.000 0.502 49 I N -0.453 120.088 120.570 -0.050 0.000 2.810 49 I HA 0.499 4.669 4.170 0.000 0.000 0.262 49 I C 1.387 177.508 176.117 0.005 0.000 1.131 49 I CA 1.212 62.487 61.300 -0.042 0.000 1.453 49 I CB 0.177 38.119 38.000 -0.096 0.000 1.161 49 I HN 0.603 nan 8.210 nan 0.000 0.444 50 A N -0.065 122.745 122.820 -0.017 0.000 2.597 50 A HA 0.641 4.961 4.320 0.000 0.000 0.292 50 A C -1.484 176.142 177.584 0.071 0.000 1.057 50 A CA -0.361 51.706 52.037 0.051 0.000 0.674 50 A CB 1.360 20.293 19.000 -0.112 0.000 1.278 50 A HN -0.196 nan 8.150 nan 0.000 0.416 51 V N 1.967 121.943 119.914 0.104 0.000 2.305 51 V HA 0.484 4.604 4.120 0.000 0.000 0.275 51 V C -0.629 175.541 176.094 0.126 0.000 1.020 51 V CA 0.094 62.456 62.300 0.103 0.000 0.811 51 V CB 0.234 32.136 31.823 0.131 0.000 1.031 51 V HN 0.617 nan 8.190 nan 0.000 0.439 52 I N 4.170 124.784 120.570 0.074 0.000 2.545 52 I HA 0.609 4.779 4.170 0.000 0.000 0.292 52 I C -0.570 175.516 176.117 -0.052 0.000 1.040 52 I CA -0.525 60.851 61.300 0.128 0.000 1.068 52 I CB 2.271 40.460 38.000 0.315 0.000 1.251 52 I HN 0.500 nan 8.210 nan 0.000 0.424 53 H N 3.906 123.052 119.070 0.126 0.000 2.821 53 H HA 0.374 4.930 4.556 0.000 0.000 0.373 53 H C -1.158 174.157 175.328 -0.021 0.000 1.165 53 H CA -0.953 55.143 56.048 0.081 0.000 1.154 53 H CB 2.954 32.729 29.762 0.023 0.000 1.765 53 H HN 0.402 nan 8.280 nan 0.000 0.549 54 K N 2.167 122.575 120.400 0.013 0.000 2.201 54 K HA 0.214 4.534 4.320 0.000 0.000 0.278 54 K C -0.525 175.931 176.600 -0.239 0.000 1.027 54 K CA -0.565 55.464 56.287 -0.430 0.000 0.909 54 K CB 0.794 32.993 32.500 -0.501 0.000 1.062 54 K HN 0.444 nan 8.250 nan 0.000 0.465 55 K N 4.365 124.589 120.400 -0.293 0.000 2.326 55 K HA 0.164 4.484 4.320 0.000 0.000 0.275 55 K C -2.277 174.228 176.600 -0.157 0.000 1.018 55 K CA -1.584 54.595 56.287 -0.180 0.000 0.962 55 K CB 0.470 32.865 32.500 -0.175 0.000 0.953 55 K HN 0.460 nan 8.250 nan 0.000 0.475 56 P HA -0.009 nan 4.420 nan 0.000 0.269 56 P C -0.787 176.460 177.300 -0.089 0.000 1.215 56 P CA -0.041 63.005 63.100 -0.090 0.000 0.780 56 P CB 0.468 32.120 31.700 -0.080 0.000 0.898 57 T N 3.916 118.428 114.554 -0.070 0.000 2.851 57 T HA 0.238 4.588 4.350 0.000 0.000 0.298 57 T C -2.086 172.563 174.700 -0.085 0.000 0.977 57 T CA -0.834 61.237 62.100 -0.048 0.000 1.126 57 T CB -0.319 68.562 68.868 0.020 0.000 0.916 57 T HN 0.286 nan 8.240 nan 0.000 0.529 58 P HA 0.281 nan 4.420 nan 0.000 0.265 58 P C -0.805 176.417 177.300 -0.130 0.000 1.193 58 P CA -0.109 62.942 63.100 -0.082 0.000 0.765 58 P CB 0.507 32.178 31.700 -0.049 0.000 0.823 78 Y N -0.459 119.866 120.300 0.042 0.000 2.328 78 Y HA 0.651 5.201 4.550 0.000 0.000 0.337 78 Y C -0.050 175.899 175.900 0.081 0.000 1.008 78 Y CA -1.218 56.951 58.100 0.115 0.000 1.129 78 Y CB 0.573 39.066 38.460 0.056 0.000 1.185 78 Y HN 0.276 nan 8.280 nan 0.000 0.476 79 F N 3.746 123.739 119.950 0.072 0.000 2.413 79 F HA 0.397 4.924 4.527 0.000 0.000 0.359 79 F C 0.683 176.507 175.800 0.041 0.000 1.122 79 F CA -0.767 57.254 58.000 0.034 0.000 1.160 79 F CB 0.372 39.368 39.000 -0.006 0.000 1.146 79 F HN 0.290 nan 8.300 nan 0.000 0.514 80 R N 1.836 122.407 120.500 0.118 0.000 2.500 80 R HA 0.263 4.603 4.340 0.000 0.000 0.275 80 R C -0.135 176.199 176.300 0.057 0.000 1.051 80 R CA -0.818 55.325 56.100 0.071 0.000 1.088 80 R CB 0.810 31.117 30.300 0.012 0.000 1.063 80 R HN 0.591 nan 8.270 nan 0.000 0.511 81 Q N 1.493 121.311 119.800 0.030 0.000 2.286 81 Q HA 0.320 4.660 4.340 0.000 0.000 0.257 81 Q C -0.762 175.241 176.000 0.004 0.000 0.941 81 Q CA -0.437 55.369 55.803 0.004 0.000 0.912 81 Q CB 1.327 30.044 28.738 -0.035 0.000 1.192 81 Q HN 0.714 nan 8.270 nan 0.000 0.410 82 A N 2.510 125.354 122.820 0.041 0.000 2.425 82 A HA 0.144 4.465 4.320 0.000 0.000 0.242 82 A C 0.762 178.361 177.584 0.024 0.000 1.077 82 A CA 0.292 52.339 52.037 0.016 0.000 0.781 82 A CB 0.353 19.360 19.000 0.013 0.000 1.020 82 A HN 0.939 nan 8.150 nan 0.000 0.494 83 S N -0.132 115.519 115.700 -0.082 0.000 2.556 83 S HA 0.245 4.715 4.470 0.000 0.000 0.216 83 S C 0.665 175.181 174.600 -0.139 0.000 0.970 83 S CA 0.571 58.691 58.200 -0.134 0.000 0.912 83 S CB -0.571 62.529 63.200 -0.166 0.000 0.790 83 S HN 1.400 nan 8.310 nan 0.000 0.504 84 T N -0.517 113.901 114.554 -0.226 0.000 2.804 84 T HA 0.620 4.970 4.350 0.000 0.000 0.290 84 T C -0.057 174.441 174.700 -0.337 0.000 1.099 84 T CA -0.277 61.495 62.100 -0.547 0.000 1.011 84 T CB 1.010 69.396 68.868 -0.804 0.000 1.291 84 T HN 0.239 nan 8.240 nan 0.000 0.523 85 T N -0.528 113.812 114.554 -0.357 0.000 2.788 85 T HA 0.303 4.653 4.350 0.000 0.000 0.287 85 T C 0.220 174.818 174.700 -0.170 0.000 1.007 85 T CA -0.396 61.633 62.100 -0.117 0.000 1.005 85 T CB 0.144 69.023 68.868 0.019 0.000 1.012 85 T HN 0.545 nan 8.240 nan 0.000 0.530 86 D N -0.589 119.723 120.400 -0.147 0.000 2.289 86 D HA 0.110 4.750 4.640 0.000 0.000 0.207 86 D C -0.393 175.566 176.300 -0.568 0.000 0.966 86 D CA 1.027 54.828 54.000 -0.331 0.000 0.868 86 D CB -0.073 40.499 40.800 -0.380 0.000 0.943 86 D HN 0.591 nan 8.370 nan 0.000 0.514 87 Y N 0.393 120.418 120.300 -0.459 0.000 2.409 87 Y HA 0.411 4.961 4.550 0.000 0.000 0.343 87 Y C 0.405 175.929 175.900 -0.626 0.000 0.973 87 Y CA -1.258 56.436 58.100 -0.677 0.000 1.064 87 Y CB 1.542 39.106 38.460 -1.493 0.000 1.207 87 Y HN -0.190 nan 8.280 nan 0.000 0.452 88 N N 0.234 118.791 118.700 -0.238 0.000 2.927 88 N HA 0.811 5.551 4.740 0.000 0.000 0.248 88 N C -0.662 174.786 175.510 -0.103 0.000 1.443 88 N CA -0.240 52.661 53.050 -0.248 0.000 0.870 88 N CB 1.757 40.122 38.487 -0.202 0.000 1.444 88 N HN 0.915 nan 8.380 nan 0.000 0.519 89 G N -1.261 107.442 108.800 -0.163 0.000 2.367 89 G HA2 0.467 4.427 3.960 0.000 0.000 0.272 89 G HA3 0.467 4.427 3.960 0.000 0.000 0.272 89 G C -2.122 172.786 174.900 0.013 0.000 1.271 89 G CA 0.081 45.190 45.100 0.014 0.000 0.893 89 G HN 1.162 nan 8.290 nan 0.000 0.485 90 V N -0.268 119.713 119.914 0.111 0.000 2.876 90 V HA 0.866 4.986 4.120 0.000 0.000 0.312 90 V C -1.925 174.297 176.094 0.214 0.000 1.085 90 V CA -0.803 61.585 62.300 0.147 0.000 0.945 90 V CB 1.905 33.807 31.823 0.132 0.000 1.017 90 V HN 1.501 nan 8.190 nan 0.000 0.428 91 Y N 5.634 125.980 120.300 0.078 0.000 2.362 91 Y HA 0.571 5.121 4.550 0.000 0.000 0.326 91 Y C 0.368 176.316 175.900 0.079 0.000 1.083 91 Y CA -1.090 57.029 58.100 0.032 0.000 1.073 91 Y CB 1.373 39.846 38.460 0.021 0.000 1.211 91 Y HN 0.825 nan 8.280 nan 0.000 0.433 92 R N 4.220 124.366 120.500 -0.591 0.000 3.405 92 R HA -0.223 4.117 4.340 0.000 0.000 0.258 92 R C 0.999 177.269 176.300 -0.049 0.000 1.030 92 R CA 1.248 57.068 56.100 -0.467 0.000 0.691 92 R CB -1.720 28.038 30.300 -0.903 0.000 1.093 92 R HN 1.574 nan 8.270 nan 0.000 0.448 93 G N -0.581 108.221 108.800 0.003 0.000 2.168 93 G HA2 -0.370 3.590 3.960 0.000 0.000 0.263 93 G HA3 -0.370 3.590 3.960 0.000 0.000 0.263 93 G C 0.035 175.011 174.900 0.128 0.000 0.977 93 G CA 0.989 46.130 45.100 0.069 0.000 0.659 93 G HN 0.408 nan 8.290 nan 0.000 0.533 94 K N -0.752 119.761 120.400 0.188 0.000 2.203 94 K HA 0.503 4.824 4.320 0.000 0.000 0.251 94 K C -0.609 176.133 176.600 0.237 0.000 0.944 94 K CA -1.109 55.304 56.287 0.209 0.000 0.829 94 K CB 1.825 34.459 32.500 0.223 0.000 1.125 94 K HN 0.117 nan 8.250 nan 0.000 0.430 95 Y N 3.419 123.777 120.300 0.097 0.000 2.465 95 Y HA 0.125 4.675 4.550 0.000 0.000 0.331 95 Y C -0.522 175.440 175.900 0.104 0.000 1.102 95 Y CA -0.216 57.938 58.100 0.089 0.000 1.358 95 Y CB 0.425 38.914 38.460 0.049 0.000 1.213 95 Y HN 0.303 nan 8.280 nan 0.000 0.525 96 I N 6.656 126.988 120.570 -0.397 0.000 2.474 96 I HA 0.317 4.487 4.170 0.000 0.000 0.294 96 I C -0.757 175.038 176.117 -0.537 0.000 1.005 96 I CA -0.690 60.475 61.300 -0.225 0.000 1.113 96 I CB 1.615 39.677 38.000 0.104 0.000 1.289 96 I HN 0.644 nan 8.210 nan 0.000 0.436 97 D N 7.042 127.223 120.400 -0.364 0.000 2.977 97 D HA 0.556 5.196 4.640 0.000 0.000 0.220 97 D C -1.645 174.451 176.300 -0.340 0.000 1.267 97 D CA -0.059 53.739 54.000 -0.336 0.000 0.884 97 D CB 2.453 43.197 40.800 -0.093 0.000 1.667 97 D HN 0.303 nan 8.370 nan 0.000 0.536 98 F N 0.719 120.423 119.950 -0.409 0.000 2.741 98 F HA 0.729 5.256 4.527 0.000 0.000 0.313 98 F C -1.373 174.367 175.800 -0.100 0.000 1.153 98 F CA -0.997 56.706 58.000 -0.495 0.000 0.931 98 F CB 1.314 39.630 39.000 -1.139 0.000 1.335 98 F HN 0.039 nan 8.300 nan 0.000 0.460 99 E N 1.194 121.544 120.200 0.251 0.000 2.256 99 E HA 0.799 5.149 4.350 0.000 0.000 0.267 99 E C -1.669 175.159 176.600 0.380 0.000 0.892 99 E CA -0.971 55.618 56.400 0.314 0.000 0.775 99 E CB 2.115 32.016 29.700 0.333 0.000 1.207 99 E HN 1.066 nan 8.360 nan 0.000 0.420 100 A N 4.063 127.080 122.820 0.329 0.000 2.343 100 A HA 0.791 5.111 4.320 0.000 0.000 0.308 100 A C -1.044 176.623 177.584 0.138 0.000 1.092 100 A CA -0.791 51.371 52.037 0.209 0.000 0.751 100 A CB 0.858 19.941 19.000 0.138 0.000 1.203 100 A HN 0.351 nan 8.150 nan 0.000 0.452 101 K N 1.423 121.881 120.400 0.098 0.000 2.482 101 K HA 0.587 4.907 4.320 0.000 0.000 0.257 101 K C -0.843 175.923 176.600 0.276 0.000 0.969 101 K CA -0.390 55.962 56.287 0.108 0.000 0.842 101 K CB 2.539 35.010 32.500 -0.049 0.000 1.359 101 K HN 0.984 nan 8.250 nan 0.000 0.441 102 E N -0.592 119.741 120.200 0.221 0.000 2.393 102 E HA 0.654 5.005 4.350 0.000 0.000 0.273 102 E C -1.058 175.489 176.600 -0.087 0.000 0.918 102 E CA -0.846 55.649 56.400 0.158 0.000 0.773 102 E CB 2.358 32.104 29.700 0.077 0.000 1.275 102 E HN 0.334 nan 8.360 nan 0.000 0.451 103 T N -0.301 114.128 114.554 -0.208 0.000 2.894 103 T HA 0.322 4.672 4.350 0.000 0.000 0.309 103 T C -0.395 174.228 174.700 -0.129 0.000 1.208 103 T CA -0.683 61.217 62.100 -0.334 0.000 1.016 103 T CB 1.664 70.077 68.868 -0.758 0.000 1.192 103 T HN 0.551 nan 8.240 nan 0.000 0.491 104 K N 1.327 121.676 120.400 -0.085 0.000 2.393 104 K HA 0.170 4.490 4.320 0.000 0.000 0.193 104 K C 0.889 177.509 176.600 0.033 0.000 1.026 104 K CA -0.293 55.992 56.287 -0.003 0.000 1.064 104 K CB 0.158 32.651 32.500 -0.012 0.000 0.833 104 K HN 0.393 nan 8.250 nan 0.000 0.521 105 N N 2.086 120.790 118.700 0.006 0.000 2.454 105 N HA -0.036 4.704 4.740 0.000 0.000 0.254 105 N C 0.082 175.716 175.510 0.206 0.000 1.228 105 N CA 0.707 53.794 53.050 0.061 0.000 0.900 105 N CB 0.798 39.293 38.487 0.012 0.000 1.089 105 N HN 0.025 nan 8.380 nan 0.000 0.449 106 K N 1.152 121.637 120.400 0.141 0.000 2.358 106 K HA 0.027 4.347 4.320 0.000 0.000 0.200 106 K C 0.762 177.369 176.600 0.011 0.000 1.030 106 K CA 0.126 56.481 56.287 0.114 0.000 1.097 106 K CB 0.574 33.104 32.500 0.050 0.000 0.862 106 K HN 0.499 nan 8.250 nan 0.000 0.534 107 T N -0.722 113.864 114.554 0.053 0.000 2.975 107 T HA 0.370 4.720 4.350 0.000 0.000 0.261 107 T C -0.505 174.223 174.700 0.046 0.000 0.984 107 T CA 0.020 62.114 62.100 -0.009 0.000 0.911 107 T CB 0.544 69.409 68.868 -0.004 0.000 1.127 107 T HN 0.144 nan 8.240 nan 0.000 0.514 108 A N 0.431 123.370 122.820 0.198 0.000 2.604 108 A HA 0.669 4.989 4.320 0.000 0.000 0.295 108 A C -2.045 175.732 177.584 0.322 0.000 1.067 108 A CA -0.682 51.495 52.037 0.232 0.000 0.683 108 A CB 0.693 19.746 19.000 0.089 0.000 1.281 108 A HN 0.302 nan 8.150 nan 0.000 0.407 109 F N 2.209 122.249 119.950 0.151 0.000 2.385 109 F HA 0.555 5.082 4.527 0.000 0.000 0.360 109 F C -2.301 173.523 175.800 0.040 0.000 1.122 109 F CA -1.999 56.006 58.000 0.009 0.000 1.090 109 F CB 1.797 40.747 39.000 -0.084 0.000 1.150 109 F HN 0.242 nan 8.300 nan 0.000 0.472 110 P HA 0.056 nan 4.420 nan 0.000 0.267 110 P C 0.561 178.023 177.300 0.269 0.000 1.209 110 P CA 0.324 63.429 63.100 0.009 0.000 0.763 110 P CB 0.693 32.318 31.700 -0.126 0.000 0.816 111 L N 3.600 125.023 121.223 0.332 0.000 2.478 111 L HA -0.105 4.235 4.340 0.000 0.000 0.223 111 L C 2.123 179.339 176.870 0.576 0.000 1.140 111 L CA 0.955 56.121 54.840 0.542 0.000 0.842 111 L CB -0.571 41.729 42.059 0.402 0.000 0.953 111 L HN 0.434 nan 8.230 nan 0.000 0.452 112 K N -0.816 119.777 120.400 0.321 0.000 2.442 112 K HA -0.124 4.196 4.320 0.000 0.000 0.198 112 K C 1.255 178.006 176.600 0.250 0.000 1.044 112 K CA 1.002 57.452 56.287 0.272 0.000 0.948 112 K CB -0.271 32.306 32.500 0.128 0.000 0.762 112 K HN 0.281 nan 8.250 nan 0.000 0.472 113 N N 0.126 118.943 118.700 0.194 0.000 2.512 113 N HA 0.001 4.741 4.740 0.000 0.000 0.183 113 N C -0.534 174.820 175.510 -0.260 0.000 1.073 113 N CA 0.731 53.738 53.050 -0.072 0.000 0.911 113 N CB 0.030 38.419 38.487 -0.163 0.000 0.964 113 N HN 0.138 nan 8.380 nan 0.000 0.447 114 F N -0.145 119.982 119.950 0.296 0.000 2.579 114 F HA 0.345 4.872 4.527 0.000 0.000 0.324 114 F C 0.775 176.655 175.800 0.134 0.000 1.058 114 F CA -1.145 56.932 58.000 0.127 0.000 0.944 114 F CB 1.251 40.236 39.000 -0.024 0.000 1.245 114 F HN -0.035 nan 8.300 nan 0.000 0.477 115 H N -0.111 118.970 119.070 0.020 0.000 2.834 115 H HA 0.666 5.222 4.556 0.000 0.000 0.369 115 H C 0.385 175.478 175.328 -0.391 0.000 1.174 115 H CA -0.665 55.361 56.048 -0.036 0.000 1.165 115 H CB 1.138 30.954 29.762 0.091 0.000 1.820 115 H HN 0.702 nan 8.280 nan 0.000 0.558 116 A N 1.141 123.906 122.820 -0.092 0.000 1.927 116 A HA -0.294 4.026 4.320 0.000 0.000 0.220 116 A C 1.878 179.335 177.584 -0.212 0.000 1.185 116 A CA 1.979 53.915 52.037 -0.169 0.000 0.639 116 A CB -1.208 17.825 19.000 0.055 0.000 0.820 116 A HN 0.835 nan 8.150 nan 0.000 0.451 117 H N -0.442 118.647 119.070 0.031 0.000 2.353 117 H HA -0.132 4.424 4.556 0.000 0.000 0.300 117 H C 2.257 177.497 175.328 -0.145 0.000 1.090 117 H CA 1.854 57.909 56.048 0.011 0.000 1.327 117 H CB -0.415 29.455 29.762 0.181 0.000 1.383 117 H HN 0.731 nan 8.280 nan 0.000 0.508 118 Q N -0.262 119.354 119.800 -0.307 0.000 2.079 118 Q HA -0.077 4.263 4.340 0.000 0.000 0.200 118 Q C 2.334 178.224 176.000 -0.183 0.000 0.974 118 Q CA 0.784 56.434 55.803 -0.256 0.000 0.840 118 Q CB 0.207 28.714 28.738 -0.385 0.000 0.898 118 Q HN 0.319 nan 8.270 nan 0.000 0.430 119 I N 0.847 121.193 120.570 -0.373 0.000 2.226 119 I HA -0.234 3.936 4.170 0.000 0.000 0.245 119 I C 2.195 178.212 176.117 -0.167 0.000 1.100 119 I CA 1.498 62.572 61.300 -0.377 0.000 1.374 119 I CB -0.899 36.644 38.000 -0.762 0.000 1.057 119 I HN 0.208 nan 8.210 nan 0.000 0.413 120 R N -0.340 120.100 120.500 -0.099 0.000 2.081 120 R HA -0.222 4.118 4.340 0.000 0.000 0.235 120 R C 2.377 178.695 176.300 0.029 0.000 1.131 120 R CA 1.545 57.644 56.100 -0.002 0.000 0.960 120 R CB -0.626 29.709 30.300 0.058 0.000 0.856 120 R HN 0.432 nan 8.270 nan 0.000 0.436 121 H N 0.635 119.684 119.070 -0.034 0.000 2.353 121 H HA -0.040 4.516 4.556 0.000 0.000 0.300 121 H C 1.978 177.299 175.328 -0.013 0.000 1.090 121 H CA 1.945 57.983 56.048 -0.017 0.000 1.327 121 H CB -0.013 29.734 29.762 -0.024 0.000 1.383 121 H HN 0.051 nan 8.280 nan 0.000 0.508 122 M N 0.038 119.590 119.600 -0.080 0.000 2.117 122 M HA -0.147 4.333 4.480 0.000 0.000 0.262 122 M C 2.150 178.384 176.300 -0.109 0.000 1.065 122 M CA 1.872 57.103 55.300 -0.115 0.000 1.114 122 M CB -0.168 32.393 32.600 -0.065 0.000 1.361 122 M HN 0.417 nan 8.290 nan 0.000 0.408 123 E N 0.233 120.386 120.200 -0.078 0.000 2.085 123 E HA -0.233 4.117 4.350 0.000 0.000 0.194 123 E C 2.089 178.657 176.600 -0.053 0.000 0.994 123 E CA 1.231 57.600 56.400 -0.052 0.000 0.801 123 E CB -0.169 29.515 29.700 -0.028 0.000 0.743 123 E HN 0.617 nan 8.360 nan 0.000 0.453 124 Q N 0.269 120.029 119.800 -0.066 0.000 2.079 124 Q HA -0.125 4.215 4.340 0.000 0.000 0.200 124 Q C 2.431 178.428 176.000 -0.004 0.000 0.974 124 Q CA 1.246 57.042 55.803 -0.012 0.000 0.840 124 Q CB -0.039 28.684 28.738 -0.026 0.000 0.898 124 Q HN 0.146 nan 8.270 nan 0.000 0.430 125 V N 0.460 120.277 119.914 -0.162 0.000 2.332 125 V HA -0.239 3.881 4.120 0.000 0.000 0.248 125 V C 2.263 178.351 176.094 -0.011 0.000 1.055 125 V CA 1.454 63.689 62.300 -0.109 0.000 1.038 125 V CB -0.471 31.286 31.823 -0.110 0.000 0.651 125 V HN 0.189 nan 8.190 nan 0.000 0.450 126 V N 0.297 120.195 119.914 -0.026 0.000 2.343 126 V HA -0.266 3.854 4.120 0.000 0.000 0.247 126 V C 2.687 178.759 176.094 -0.036 0.000 1.051 126 V CA 2.054 64.347 62.300 -0.012 0.000 1.036 126 V CB -1.095 30.717 31.823 -0.018 0.000 0.654 126 V HN 0.574 nan 8.190 nan 0.000 0.451 127 A N -1.499 121.278 122.820 -0.071 0.000 2.019 127 A HA -0.207 4.113 4.320 0.000 0.000 0.219 127 A C 1.868 179.282 177.584 -0.283 0.000 1.164 127 A CA 1.370 53.306 52.037 -0.168 0.000 0.644 127 A CB -0.604 18.273 19.000 -0.205 0.000 0.805 127 A HN 0.696 nan 8.150 nan 0.000 0.449 128 H N -1.223 117.802 119.070 -0.075 0.000 2.519 128 H HA 0.266 4.822 4.556 0.000 0.000 0.289 128 H C 1.524 176.811 175.328 -0.068 0.000 1.040 128 H CA 0.500 56.497 56.048 -0.085 0.000 1.165 128 H CB -0.100 29.582 29.762 -0.134 0.000 1.462 128 H HN 0.618 nan 8.280 nan 0.000 0.555 129 G N 0.727 109.534 108.800 0.012 0.000 2.148 129 G HA2 -0.247 3.713 3.960 0.000 0.000 0.254 129 G HA3 -0.247 3.713 3.960 0.000 0.000 0.254 129 G C 0.799 175.731 174.900 0.055 0.000 0.981 129 G CA 0.206 45.319 45.100 0.021 0.000 0.670 129 G HN 0.677 nan 8.290 nan 0.000 0.528 130 G N -0.818 108.035 108.800 0.088 0.000 2.537 130 G HA2 0.593 4.553 3.960 0.000 0.000 0.273 130 G HA3 0.593 4.553 3.960 0.000 0.000 0.273 130 G C 0.142 175.104 174.900 0.104 0.000 1.189 130 G CA -0.860 44.358 45.100 0.197 0.000 0.881 130 G HN 0.589 nan 8.290 nan 0.000 0.535 131 I N 0.237 120.843 120.570 0.060 0.000 2.312 131 I HA 0.256 4.426 4.170 0.000 0.000 0.291 131 I C -0.121 175.968 176.117 -0.047 0.000 1.031 131 I CA -0.145 61.075 61.300 -0.133 0.000 1.293 131 I CB 0.986 38.826 38.000 -0.267 0.000 1.403 131 I HN 0.257 nan 8.210 nan 0.000 0.484 132 C N 8.468 127.767 119.300 -0.001 0.000 2.482 132 C HA 0.824 5.284 4.460 0.000 0.000 0.317 132 C C -0.597 174.478 174.990 0.142 0.000 1.197 132 C CA -0.473 58.533 59.018 -0.019 0.000 1.432 132 C CB 0.508 28.251 27.740 0.005 0.000 2.062 132 C HN 0.731 nan 8.230 nan 0.000 0.471 133 F N 2.974 122.979 119.950 0.093 0.000 2.831 133 F HA 0.888 5.415 4.527 0.000 0.000 0.318 133 F C -0.597 175.269 175.800 0.111 0.000 1.174 133 F CA -0.787 57.274 58.000 0.102 0.000 0.918 133 F CB 0.763 39.834 39.000 0.119 0.000 1.364 133 F HN 0.746 nan 8.300 nan 0.000 0.475 134 A N 1.069 124.102 122.820 0.354 0.000 2.365 134 A HA 0.825 5.145 4.320 0.000 0.000 0.318 134 A C -1.270 176.469 177.584 0.260 0.000 1.091 134 A CA -0.804 51.379 52.037 0.242 0.000 0.763 134 A CB 1.043 20.096 19.000 0.090 0.000 1.248 134 A HN 0.743 nan 8.150 nan 0.000 0.442 135 I N 2.688 123.358 120.570 0.168 0.000 2.330 135 I HA 0.279 4.449 4.170 0.000 0.000 0.289 135 I C -0.942 175.181 176.117 0.010 0.000 1.001 135 I CA -0.151 61.176 61.300 0.045 0.000 1.193 135 I CB 1.054 38.988 38.000 -0.110 0.000 1.345 135 I HN 0.460 nan 8.210 nan 0.000 0.461 136 L N 7.235 128.436 121.223 -0.037 0.000 2.305 136 L HA 0.566 4.906 4.340 0.000 0.000 0.284 136 L C -0.094 176.780 176.870 0.007 0.000 1.013 136 L CA -0.579 54.118 54.840 -0.238 0.000 0.819 136 L CB 1.577 43.296 42.059 -0.567 0.000 1.227 136 L HN 0.576 nan 8.230 nan 0.000 0.417 137 R N 2.969 123.515 120.500 0.077 0.000 2.445 137 R HA 0.498 4.838 4.340 0.000 0.000 0.308 137 R C -1.527 174.826 176.300 0.089 0.000 0.961 137 R CA -0.512 55.673 56.100 0.141 0.000 0.862 137 R CB 1.092 31.459 30.300 0.112 0.000 1.144 137 R HN 0.348 nan 8.270 nan 0.000 0.447 138 F N 3.870 123.973 119.950 0.255 0.000 2.309 138 F HA 0.152 4.679 4.527 0.000 0.000 0.366 138 F C 1.636 177.503 175.800 0.112 0.000 1.104 138 F CA -0.286 57.829 58.000 0.192 0.000 1.179 138 F CB 1.639 40.760 39.000 0.201 0.000 1.437 138 F HN 0.742 nan 8.300 nan 0.000 0.528 139 S N 2.260 118.066 115.700 0.176 0.000 2.374 139 S HA -0.222 4.248 4.470 0.000 0.000 0.227 139 S C 1.714 176.379 174.600 0.107 0.000 1.037 139 S CA 1.244 59.512 58.200 0.114 0.000 1.024 139 S CB -0.486 62.752 63.200 0.063 0.000 0.861 139 S HN 0.650 nan 8.310 nan 0.000 0.456 140 L N 0.250 121.542 121.223 0.116 0.000 2.465 140 L HA 0.203 4.543 4.340 0.000 0.000 0.224 140 L C 1.927 178.850 176.870 0.088 0.000 1.145 140 L CA 0.559 55.451 54.840 0.087 0.000 0.834 140 L CB -0.420 41.682 42.059 0.073 0.000 0.944 140 L HN 0.331 nan 8.230 nan 0.000 0.451 141 L N -1.189 120.111 121.223 0.129 0.000 2.590 141 L HA 0.097 4.437 4.340 0.000 0.000 0.227 141 L C 0.843 177.762 176.870 0.082 0.000 1.099 141 L CA 0.048 54.945 54.840 0.095 0.000 0.872 141 L CB -0.146 41.972 42.059 0.098 0.000 1.088 141 L HN 0.393 nan 8.230 nan 0.000 0.479 142 N N 1.664 120.423 118.700 0.098 0.000 2.735 142 N HA -0.194 4.547 4.740 0.000 0.000 0.248 142 N C -0.416 175.122 175.510 0.048 0.000 1.083 142 N CA 0.203 53.291 53.050 0.063 0.000 0.703 142 N CB -0.312 38.194 38.487 0.032 0.000 1.005 142 N HN 0.488 nan 8.380 nan 0.000 0.550 143 E N 0.424 120.688 120.200 0.107 0.000 2.176 143 E HA 0.356 4.707 4.350 0.000 0.000 0.267 143 E C -0.966 175.676 176.600 0.071 0.000 0.893 143 E CA -0.511 55.908 56.400 0.032 0.000 0.761 143 E CB 1.879 31.652 29.700 0.121 0.000 1.133 143 E HN 0.121 nan 8.360 nan 0.000 0.409 144 T N 2.404 116.850 114.554 -0.180 0.000 2.848 144 T HA 0.470 4.820 4.350 0.000 0.000 0.285 144 T C -1.245 173.272 174.700 -0.305 0.000 0.995 144 T CA -0.605 61.444 62.100 -0.086 0.000 0.970 144 T CB 0.466 69.309 68.868 -0.043 0.000 0.976 144 T HN 0.253 nan 8.240 nan 0.000 0.441 145 Y N 1.107 121.460 120.300 0.088 0.000 2.536 145 Y HA 0.674 5.225 4.550 0.000 0.000 0.347 145 Y C -0.328 175.583 175.900 0.018 0.000 1.000 145 Y CA -1.314 56.823 58.100 0.060 0.000 1.051 145 Y CB 1.683 40.193 38.460 0.084 0.000 1.259 145 Y HN 0.513 nan 8.280 nan 0.000 0.468 146 L N 3.739 125.076 121.223 0.189 0.000 2.296 146 L HA 0.695 5.035 4.340 0.000 0.000 0.286 146 L C -1.757 175.221 176.870 0.179 0.000 1.023 146 L CA -0.890 54.002 54.840 0.086 0.000 0.812 146 L CB 1.001 43.003 42.059 -0.095 0.000 1.223 146 L HN 0.650 nan 8.230 nan 0.000 0.421 147 L N 4.551 125.895 121.223 0.201 0.000 2.376 147 L HA 0.466 4.806 4.340 0.000 0.000 0.275 147 L C -0.583 176.484 176.870 0.329 0.000 0.987 147 L CA -0.208 54.766 54.840 0.223 0.000 0.828 147 L CB 1.667 43.794 42.059 0.113 0.000 1.249 147 L HN 0.650 nan 8.230 nan 0.000 0.409 148 D N 3.302 123.949 120.400 0.412 0.000 2.472 148 D HA 0.214 4.854 4.640 0.000 0.000 0.237 148 D C 1.262 177.702 176.300 0.233 0.000 1.141 148 D CA 1.026 55.257 54.000 0.385 0.000 0.875 148 D CB 1.632 42.616 40.800 0.307 0.000 1.192 148 D HN 0.760 nan 8.370 nan 0.000 0.450 149 A N 2.716 125.646 122.820 0.183 0.000 1.948 149 A HA -0.220 4.100 4.320 0.000 0.000 0.220 149 A C 2.207 179.803 177.584 0.020 0.000 1.177 149 A CA 2.220 54.300 52.037 0.071 0.000 0.636 149 A CB -1.048 17.976 19.000 0.039 0.000 0.815 149 A HN 0.683 nan 8.150 nan 0.000 0.449 150 S N -0.184 115.495 115.700 -0.036 0.000 2.374 150 S HA -0.309 4.161 4.470 0.000 0.000 0.227 150 S C 1.713 176.252 174.600 -0.102 0.000 1.037 150 S CA 1.824 59.951 58.200 -0.121 0.000 1.024 150 S CB -0.956 62.104 63.200 -0.233 0.000 0.861 150 S HN 0.778 nan 8.310 nan 0.000 0.456 151 H N 0.623 119.748 119.070 0.091 0.000 2.363 151 H HA 0.172 4.728 4.556 0.000 0.000 0.301 151 H C 2.185 177.653 175.328 0.233 0.000 1.074 151 H CA 1.114 57.249 56.048 0.146 0.000 1.354 151 H CB -0.264 29.584 29.762 0.144 0.000 1.397 151 H HN 0.281 nan 8.280 nan 0.000 0.516 152 L N 0.910 122.270 121.223 0.228 0.000 2.046 152 L HA -0.132 4.208 4.340 0.000 0.000 0.208 152 L C 1.941 178.903 176.870 0.154 0.000 1.077 152 L CA 1.443 56.350 54.840 0.111 0.000 0.747 152 L CB -0.549 41.432 42.059 -0.130 0.000 0.896 152 L HN 0.288 nan 8.230 nan 0.000 0.432 153 I N -0.432 120.193 120.570 0.090 0.000 2.163 153 I HA -0.328 3.842 4.170 0.000 0.000 0.243 153 I C 2.608 178.829 176.117 0.174 0.000 1.085 153 I CA 1.302 62.660 61.300 0.098 0.000 1.347 153 I CB -0.716 37.301 38.000 0.028 0.000 1.044 153 I HN 0.374 nan 8.210 nan 0.000 0.408 154 A N 0.112 123.010 122.820 0.129 0.000 1.883 154 A HA -0.243 4.077 4.320 0.000 0.000 0.217 154 A C 2.023 179.638 177.584 0.052 0.000 1.186 154 A CA 1.592 53.660 52.037 0.051 0.000 0.624 154 A CB -1.182 17.805 19.000 -0.022 0.000 0.822 154 A HN 0.534 nan 8.150 nan 0.000 0.444 155 W N -1.040 120.318 121.300 0.096 0.000 2.381 155 W HA -0.126 4.534 4.660 0.000 0.000 0.301 155 W C 2.316 178.906 176.519 0.119 0.000 1.205 155 W CA 1.037 58.439 57.345 0.095 0.000 1.285 155 W CB -0.392 29.128 29.460 0.100 0.000 1.133 155 W HN 0.616 nan 8.180 nan 0.000 0.521 156 W N 1.536 122.966 121.300 0.216 0.000 2.355 156 W HA -0.217 4.444 4.660 0.000 0.000 0.309 156 W C 1.325 177.898 176.519 0.089 0.000 1.206 156 W CA 1.626 59.053 57.345 0.136 0.000 1.284 156 W CB -0.816 28.684 29.460 0.067 0.000 1.145 156 W HN -0.137 nan 8.180 nan 0.000 0.502 157 N N 0.922 119.785 118.700 0.271 0.000 2.381 157 N HA -0.136 4.604 4.740 0.000 0.000 0.182 157 N C 1.543 177.043 175.510 -0.018 0.000 1.025 157 N CA 1.307 54.435 53.050 0.131 0.000 0.888 157 N CB -0.482 38.098 38.487 0.155 0.000 0.965 157 N HN 0.336 nan 8.380 nan 0.000 0.438 158 K N 0.750 121.128 120.400 -0.036 0.000 2.365 158 K HA 0.005 4.325 4.320 0.000 0.000 0.199 158 K C 1.791 178.341 176.600 -0.084 0.000 1.045 158 K CA 0.392 56.631 56.287 -0.080 0.000 0.962 158 K CB 0.101 32.514 32.500 -0.145 0.000 0.759 158 K HN 0.318 nan 8.250 nan 0.000 0.469 159 Q N 0.932 120.658 119.800 -0.124 0.000 2.002 159 Q HA -0.218 4.122 4.340 0.000 0.000 0.204 159 Q C 1.676 177.595 176.000 -0.136 0.000 0.988 159 Q CA 1.678 57.389 55.803 -0.153 0.000 0.843 159 Q CB -0.104 28.445 28.738 -0.315 0.000 0.908 159 Q HN 0.219 nan 8.270 nan 0.000 0.420 160 E N 0.478 120.583 120.200 -0.159 0.000 2.267 160 E HA -0.153 4.197 4.350 0.000 0.000 0.197 160 E C 1.403 177.966 176.600 -0.061 0.000 0.998 160 E CA 1.130 57.470 56.400 -0.099 0.000 0.830 160 E CB -0.160 29.494 29.700 -0.076 0.000 0.751 160 E HN 0.395 nan 8.360 nan 0.000 0.491 161 A N -0.748 122.036 122.820 -0.060 0.000 2.218 161 A HA 0.424 4.744 4.320 0.000 0.000 0.209 161 A C 1.707 179.266 177.584 -0.041 0.000 1.168 161 A CA 0.830 52.840 52.037 -0.045 0.000 0.804 161 A CB -0.084 18.886 19.000 -0.049 0.000 0.834 161 A HN 0.299 nan 8.150 nan 0.000 0.482 162 G N -2.147 106.626 108.800 -0.044 0.000 2.192 162 G HA2 0.024 3.984 3.960 0.000 0.000 0.193 162 G HA3 0.024 3.984 3.960 0.000 0.000 0.193 162 G C 0.744 175.631 174.900 -0.022 0.000 0.999 162 G CA 0.069 45.151 45.100 -0.030 0.000 0.659 162 G HN 1.263 nan 8.290 nan 0.000 0.503 163 G N 0.269 109.051 108.800 -0.029 0.000 2.716 163 G HA2 0.519 4.479 3.960 0.000 0.000 0.251 163 G HA3 0.519 4.479 3.960 0.000 0.000 0.251 163 G C 0.642 175.567 174.900 0.042 0.000 1.224 163 G CA 0.121 45.220 45.100 -0.002 0.000 0.891 163 G HN 0.992 nan 8.290 nan 0.000 0.561 164 R N -0.432 120.136 120.500 0.114 0.000 2.738 164 R HA 0.231 4.571 4.340 0.000 0.000 0.268 164 R C 0.027 176.406 176.300 0.131 0.000 1.062 164 R CA -0.268 55.909 56.100 0.129 0.000 1.158 164 R CB 0.872 31.280 30.300 0.179 0.000 1.046 164 R HN 0.419 nan 8.270 nan 0.000 0.493 165 K N 0.619 121.070 120.400 0.084 0.000 2.504 165 K HA 0.058 4.378 4.320 0.000 0.000 0.199 165 K C -0.357 176.306 176.600 0.107 0.000 1.028 165 K CA 0.067 56.394 56.287 0.066 0.000 1.164 165 K CB 0.321 32.837 32.500 0.027 0.000 0.877 165 K HN 0.761 nan 8.250 nan 0.000 0.508 166 S N -0.454 115.322 115.700 0.126 0.000 2.550 166 S HA 0.483 4.953 4.470 0.000 0.000 0.270 166 S C -0.673 173.927 174.600 -0.001 0.000 1.145 166 S CA -1.069 57.191 58.200 0.100 0.000 0.852 166 S CB 1.221 64.463 63.200 0.069 0.000 1.119 166 S HN 0.074 nan 8.310 nan 0.000 0.465 167 I N 1.943 122.447 120.570 -0.111 0.000 2.321 167 I HA 0.375 4.545 4.170 0.000 0.000 0.291 167 I C -2.531 173.422 176.117 -0.272 0.000 0.998 167 I CA -2.504 58.467 61.300 -0.549 0.000 1.227 167 I CB 1.493 39.102 38.000 -0.651 0.000 1.368 167 I HN 0.386 nan 8.210 nan 0.000 0.466 168 P HA -0.012 nan 4.420 nan 0.000 0.265 168 P C 0.524 177.752 177.300 -0.120 0.000 1.193 168 P CA -0.096 62.936 63.100 -0.114 0.000 0.765 168 P CB 0.671 32.333 31.700 -0.064 0.000 0.823 169 K N 3.896 124.244 120.400 -0.087 0.000 2.160 169 K HA -0.262 4.058 4.320 0.000 0.000 0.206 169 K C 1.717 178.149 176.600 -0.280 0.000 1.047 169 K CA 1.702 57.853 56.287 -0.227 0.000 0.930 169 K CB 0.003 32.202 32.500 -0.503 0.000 0.720 169 K HN 0.514 nan 8.250 nan 0.000 0.450 170 Q N -0.208 119.476 119.800 -0.194 0.000 2.124 170 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 170 Q C 1.442 177.335 176.000 -0.178 0.000 0.977 170 Q CA 1.106 56.807 55.803 -0.170 0.000 0.850 170 Q CB -0.139 28.538 28.738 -0.102 0.000 0.901 170 Q HN 0.261 nan 8.270 nan 0.000 0.429 171 E N 1.135 121.249 120.200 -0.144 0.000 2.106 171 E HA -0.052 4.298 4.350 0.000 0.000 0.192 171 E C 2.095 178.594 176.600 -0.168 0.000 0.984 171 E CA 0.794 57.142 56.400 -0.086 0.000 0.806 171 E CB -0.074 29.626 29.700 0.000 0.000 0.750 171 E HN 0.509 nan 8.360 nan 0.000 0.458 172 I N 1.088 121.505 120.570 -0.255 0.000 2.315 172 I HA -0.230 3.940 4.170 0.000 0.000 0.248 172 I C 2.157 178.015 176.117 -0.432 0.000 1.117 172 I CA 1.051 62.161 61.300 -0.316 0.000 1.404 172 I CB -0.204 37.604 38.000 -0.320 0.000 1.071 172 I HN 0.061 nan 8.210 nan 0.000 0.419 173 E N 0.408 120.319 120.200 -0.483 0.000 2.106 173 E HA -0.225 4.125 4.350 0.000 0.000 0.192 173 E C 2.261 178.706 176.600 -0.258 0.000 0.984 173 E CA 0.727 56.906 56.400 -0.367 0.000 0.806 173 E CB -0.090 29.455 29.700 -0.259 0.000 0.750 173 E HN 0.371 nan 8.360 nan 0.000 0.458 174 R N 0.243 120.557 120.500 -0.311 0.000 2.062 174 R HA -0.102 4.238 4.340 0.000 0.000 0.229 174 R C 1.770 177.772 176.300 -0.498 0.000 1.128 174 R CA 1.246 57.103 56.100 -0.404 0.000 0.960 174 R CB 0.079 30.063 30.300 -0.528 0.000 0.855 174 R HN 0.275 nan 8.270 nan 0.000 0.432 175 H N -1.344 117.561 119.070 -0.276 0.000 2.592 175 H HA 0.236 4.793 4.556 0.000 0.000 0.265 175 H C 0.791 175.863 175.328 -0.426 0.000 0.955 175 H CA 0.633 56.438 56.048 -0.405 0.000 1.175 175 H CB 0.602 29.938 29.762 -0.710 0.000 1.433 175 H HN 0.277 nan 8.280 nan 0.000 0.537 176 G N -0.295 108.329 108.800 -0.293 0.000 2.671 176 G HA2 0.352 4.312 3.960 0.000 0.000 0.275 176 G HA3 0.352 4.312 3.960 0.000 0.000 0.275 176 G C -0.823 173.774 174.900 -0.504 0.000 1.368 176 G CA -0.416 44.522 45.100 -0.269 0.000 1.044 176 G HN 0.266 nan 8.290 nan 0.000 0.543 177 H N -0.782 118.386 119.070 0.163 0.000 2.856 177 H HA 0.354 4.910 4.556 0.000 0.000 0.355 177 H C -0.611 174.817 175.328 0.166 0.000 1.079 177 H CA -0.573 55.555 56.048 0.134 0.000 1.240 177 H CB 1.817 31.597 29.762 0.030 0.000 1.701 177 H HN 0.495 nan 8.280 nan 0.000 0.527 178 S N 2.800 118.620 115.700 0.200 0.000 2.549 178 S HA 0.237 4.707 4.470 0.000 0.000 0.283 178 S C 0.287 174.844 174.600 -0.071 0.000 1.320 178 S CA -0.495 57.643 58.200 -0.103 0.000 1.058 178 S CB -0.167 62.963 63.200 -0.116 0.000 0.882 178 S HN 0.411 nan 8.310 nan 0.000 0.498 179 I N 6.433 126.918 120.570 -0.143 0.000 2.354 179 I HA 0.333 4.503 4.170 0.000 0.000 0.292 179 I C -2.177 173.894 176.117 -0.077 0.000 0.989 179 I CA -2.557 58.699 61.300 -0.072 0.000 1.188 179 I CB 1.695 39.669 38.000 -0.043 0.000 1.342 179 I HN 0.460 nan 8.210 nan 0.000 0.457 180 P HA 0.185 nan 4.420 nan 0.000 0.268 180 P C -0.911 176.360 177.300 -0.049 0.000 1.204 180 P CA 0.106 63.178 63.100 -0.048 0.000 0.768 180 P CB 0.511 32.189 31.700 -0.036 0.000 0.842 181 L N 2.337 123.531 121.223 -0.049 0.000 2.330 181 L HA 0.885 5.226 4.340 0.000 0.000 0.271 181 L C 0.914 177.757 176.870 -0.044 0.000 1.013 181 L CA -0.279 54.533 54.840 -0.048 0.000 0.816 181 L CB 1.992 44.027 42.059 -0.039 0.000 1.287 181 L HN 0.532 nan 8.230 nan 0.000 0.435 182 G N -0.602 108.165 108.800 -0.055 0.000 2.554 182 G HA2 0.148 4.108 3.960 0.000 0.000 0.306 182 G HA3 0.148 4.108 3.960 0.000 0.000 0.306 182 G C -0.880 174.003 174.900 -0.029 0.000 1.320 182 G CA -0.318 44.763 45.100 -0.033 0.000 0.800 182 G HN 0.433 nan 8.290 nan 0.000 0.481 183 Y N 0.020 120.251 120.300 -0.115 0.000 2.184 183 Y HA 0.315 4.865 4.550 0.000 0.000 0.290 183 Y C 1.130 176.921 175.900 -0.183 0.000 1.129 183 Y CA 2.228 60.257 58.100 -0.118 0.000 1.144 183 Y CB 0.415 38.818 38.460 -0.095 0.000 0.995 183 Y HN 0.499 nan 8.280 nan 0.000 0.513 184 Q N 1.256 120.887 119.800 -0.281 0.000 2.371 184 Q HA 0.282 4.622 4.340 0.000 0.000 0.244 184 Q C -2.880 172.688 176.000 -0.721 0.000 0.882 184 Q CA -2.042 53.411 55.803 -0.584 0.000 0.866 184 Q CB 1.779 30.198 28.738 -0.531 0.000 1.399 184 Q HN 0.081 nan 8.270 nan 0.000 0.432 185 P HA 0.147 nan 4.420 nan 0.000 0.274 185 P C -0.168 176.892 177.300 -0.400 0.000 1.231 185 P CA -0.189 62.465 63.100 -0.744 0.000 0.790 185 P CB 1.232 32.541 31.700 -0.652 0.000 0.951 186 R N 1.230 121.530 120.500 -0.333 0.000 2.066 186 R HA 0.085 4.425 4.340 0.000 0.000 0.232 186 R C 0.648 176.872 176.300 -0.127 0.000 1.131 186 R CA 1.111 57.088 56.100 -0.205 0.000 0.955 186 R CB -0.207 29.991 30.300 -0.170 0.000 0.851 186 R HN 0.497 nan 8.270 nan 0.000 0.432 187 I N 1.480 121.987 120.570 -0.104 0.000 2.464 187 I HA 0.071 4.241 4.170 0.000 0.000 0.277 187 I C -0.755 175.367 176.117 0.009 0.000 1.040 187 I CA -0.501 60.789 61.300 -0.016 0.000 1.153 187 I CB 1.620 39.650 38.000 0.050 0.000 1.274 187 I HN -0.126 nan 8.210 nan 0.000 0.469 188 D N 5.170 125.557 120.400 -0.022 0.000 2.801 188 D HA -0.030 4.611 4.640 0.000 0.000 0.232 188 D C 1.173 177.472 176.300 -0.002 0.000 1.128 188 D CA -0.047 53.953 54.000 -0.001 0.000 1.003 188 D CB 0.145 40.937 40.800 -0.014 0.000 1.110 188 D HN 0.515 nan 8.370 nan 0.000 0.477 189 Y N -0.510 119.799 120.300 0.015 0.000 2.439 189 Y HA 0.004 4.554 4.550 0.000 0.000 0.292 189 Y C 1.629 177.423 175.900 -0.176 0.000 1.130 189 Y CA 0.258 58.285 58.100 -0.120 0.000 1.254 189 Y CB -0.296 38.040 38.460 -0.207 0.000 1.000 189 Y HN 0.081 nan 8.280 nan 0.000 0.554 190 I N 1.330 121.528 120.570 -0.619 0.000 2.493 190 I HA -0.223 3.947 4.170 0.000 0.000 0.254 190 I C 2.563 178.428 176.117 -0.419 0.000 1.160 190 I CA 1.637 62.501 61.300 -0.726 0.000 1.445 190 I CB -1.290 35.927 38.000 -1.305 0.000 1.086 190 I HN 0.550 nan 8.210 nan 0.000 0.433 191 S N 0.427 115.987 115.700 -0.234 0.000 2.383 191 S HA -0.097 4.373 4.470 0.000 0.000 0.227 191 S C 2.035 176.576 174.600 -0.098 0.000 1.026 191 S CA 1.034 59.158 58.200 -0.127 0.000 0.981 191 S CB -0.889 62.273 63.200 -0.064 0.000 0.818 191 S HN 0.225 nan 8.310 nan 0.000 0.472 192 V N 1.549 121.401 119.914 -0.104 0.000 2.379 192 V HA -0.073 4.047 4.120 0.000 0.000 0.245 192 V C 2.682 178.724 176.094 -0.087 0.000 1.044 192 V CA 1.367 63.600 62.300 -0.112 0.000 1.036 192 V CB -0.765 30.992 31.823 -0.110 0.000 0.664 192 V HN 0.435 nan 8.190 nan 0.000 0.453 193 V N 0.519 120.406 119.914 -0.045 0.000 2.287 193 V HA -0.323 3.797 4.120 0.000 0.000 0.248 193 V C 2.437 178.748 176.094 0.363 0.000 1.053 193 V CA 2.498 64.914 62.300 0.192 0.000 1.027 193 V CB -0.641 31.238 31.823 0.093 0.000 0.646 193 V HN 0.677 nan 8.190 nan 0.000 0.447 194 D N -0.102 120.396 120.400 0.162 0.000 2.117 194 D HA -0.210 4.430 4.640 0.000 0.000 0.197 194 D C 1.962 178.391 176.300 0.216 0.000 0.987 194 D CA 1.717 55.843 54.000 0.210 0.000 0.829 194 D CB -0.018 40.806 40.800 0.040 0.000 0.961 194 D HN 0.497 nan 8.370 nan 0.000 0.460 195 N N -0.448 118.296 118.700 0.073 0.000 2.354 195 N HA -0.095 4.645 4.740 0.000 0.000 0.179 195 N C 1.699 177.181 175.510 -0.047 0.000 1.021 195 N CA 0.732 53.789 53.050 0.011 0.000 0.887 195 N CB 0.216 38.673 38.487 -0.050 0.000 0.974 195 N HN -0.003 nan 8.380 nan 0.000 0.437 196 V N -0.687 119.147 119.914 -0.134 0.000 2.599 196 V HA -0.009 4.111 4.120 0.000 0.000 0.245 196 V C 0.782 176.634 176.094 -0.404 0.000 1.046 196 V CA 1.080 63.147 62.300 -0.388 0.000 1.065 196 V CB -0.492 30.875 31.823 -0.760 0.000 0.703 196 V HN 0.270 nan 8.190 nan 0.000 0.464 197 Y N -1.742 118.607 120.300 0.082 0.000 2.458 197 Y HA 0.426 4.976 4.550 0.000 0.000 0.256 197 Y C 0.289 176.031 175.900 -0.264 0.000 1.159 197 Y CA -0.481 57.588 58.100 -0.052 0.000 1.261 197 Y CB 0.250 38.666 38.460 -0.073 0.000 1.119 197 Y HN 0.127 nan 8.280 nan 0.000 0.524 198 F N -0.920 119.109 119.950 0.132 0.000 2.563 198 F HA 0.429 4.956 4.527 0.000 0.000 0.316 198 F C 0.303 176.128 175.800 0.041 0.000 1.076 198 F CA -1.542 56.513 58.000 0.091 0.000 0.921 198 F CB 1.350 40.406 39.000 0.094 0.000 1.209 198 F HN -0.402 nan 8.300 nan 0.000 0.462 199 T N 2.354 117.023 114.554 0.192 0.000 2.851 199 T HA 0.519 4.869 4.350 0.000 0.000 0.298 199 T C 0.759 175.524 174.700 0.108 0.000 0.977 199 T CA -0.463 61.702 62.100 0.110 0.000 1.126 199 T CB 0.615 69.526 68.868 0.072 0.000 0.916 199 T HN 0.835 nan 8.240 nan 0.000 0.529 200 R N 0.000 120.543 120.500 0.072 0.000 2.786 200 R HA 0.000 4.340 4.340 0.000 0.000 0.208 200 R CA 0.000 56.131 56.100 0.052 0.000 0.921 200 R CB 0.000 30.320 30.300 0.034 0.000 0.687 200 R HN 0.000 nan 8.270 nan 0.000 0.535