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 1r0b_1_L DATA FIRST_RESID 1 DATA SEQUENCE MTHDNKLQVE AIKRGTVIDH IPAQIGFKLL SLFKLTETDQ RITIGLNLPS DATA SEQUENCE GEMGRKDLIK IENTFLSEDQ VDQLALYAPQ ATVNRIDNYE VVGKSRPSLP DATA SEQUENCE ERIDNVLVCP NSNcISHAEP VSSSFAVRKR ANDIALKCKY cEKEFSHNVV DATA SEQUENCE LAN 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 0.000 176.333 176.300 0.055 0.000 1.140 1 M CA 0.000 55.325 55.300 0.043 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 T N 1.509 116.099 114.554 0.061 0.000 2.854 2 T HA -0.034 4.316 4.350 -0.000 0.000 0.336 2 T C -0.549 174.237 174.700 0.144 0.000 1.095 2 T CA 1.316 63.465 62.100 0.082 0.000 1.118 2 T CB 0.139 69.040 68.868 0.056 0.000 1.025 2 T HN 0.584 nan 8.240 nan 0.000 0.549 3 H N 2.649 121.724 119.070 0.010 0.000 2.607 3 H HA 0.367 4.923 4.556 -0.000 0.000 0.248 3 H C -1.331 174.002 175.328 0.008 0.000 1.355 3 H CA -0.777 55.276 56.048 0.008 0.000 1.524 3 H CB 0.018 29.785 29.762 0.009 0.000 1.563 3 H HN 0.555 nan 8.280 nan 0.000 0.509 4 D N 2.230 122.585 120.400 -0.074 0.000 2.738 4 D HA 0.228 4.868 4.640 -0.000 0.000 0.237 4 D C 0.157 176.392 176.300 -0.108 0.000 1.123 4 D CA -0.675 53.277 54.000 -0.081 0.000 0.856 4 D CB 1.870 42.656 40.800 -0.022 0.000 1.552 4 D HN 0.438 nan 8.370 nan 0.000 0.480 5 N N 0.496 119.137 118.700 -0.097 0.000 2.181 5 N HA 0.053 4.793 4.740 -0.000 0.000 0.207 5 N C -0.560 174.923 175.510 -0.045 0.000 1.182 5 N CA 0.163 53.166 53.050 -0.079 0.000 0.893 5 N CB 1.556 39.989 38.487 -0.091 0.000 1.032 5 N HN 0.327 nan 8.380 nan 0.000 0.513 6 K N 1.046 121.426 120.400 -0.033 0.000 2.695 6 K HA 0.309 4.629 4.320 -0.000 0.000 0.255 6 K C -0.709 175.884 176.600 -0.013 0.000 1.016 6 K CA -0.498 55.777 56.287 -0.020 0.000 0.928 6 K CB 2.260 34.750 32.500 -0.017 0.000 1.235 6 K HN -0.076 nan 8.250 nan 0.000 0.467 7 L N 3.150 124.366 121.223 -0.011 0.000 3.565 7 L HA -0.326 4.014 4.340 -0.000 0.000 0.574 7 L C -0.716 176.151 176.870 -0.005 0.000 1.024 7 L CA 1.000 55.835 54.840 -0.007 0.000 1.050 7 L CB -1.117 40.939 42.059 -0.005 0.000 1.049 7 L HN 0.783 nan 8.230 nan 0.000 0.689 8 Q N 0.594 120.390 119.800 -0.006 0.000 2.353 8 Q HA 0.399 4.739 4.340 -0.000 0.000 0.275 8 Q C -0.472 175.523 176.000 -0.009 0.000 1.029 8 Q CA -0.989 54.811 55.803 -0.004 0.000 0.848 8 Q CB 3.225 31.963 28.738 0.001 0.000 1.390 8 Q HN 0.191 nan 8.270 nan 0.000 0.401 9 V N 2.258 122.164 119.914 -0.013 0.000 2.931 9 V HA -0.215 3.905 4.120 -0.000 0.000 0.290 9 V C 0.075 176.156 176.094 -0.022 0.000 1.315 9 V CA 1.366 63.653 62.300 -0.021 0.000 1.393 9 V CB 0.372 32.175 31.823 -0.033 0.000 0.887 9 V HN 0.694 nan 8.190 nan 0.000 0.520 10 E N 4.099 124.283 120.200 -0.026 0.000 2.405 10 E HA 0.591 4.941 4.350 -0.000 0.000 0.253 10 E C 0.069 176.650 176.600 -0.033 0.000 1.257 10 E CA -0.196 56.189 56.400 -0.025 0.000 0.960 10 E CB 0.516 30.201 29.700 -0.024 0.000 1.077 10 E HN 0.967 nan 8.360 nan 0.000 0.512 11 A N 0.686 123.489 122.820 -0.028 0.000 2.327 11 A HA 0.488 4.808 4.320 -0.000 0.000 0.283 11 A C -0.248 177.302 177.584 -0.056 0.000 1.127 11 A CA -0.294 51.721 52.037 -0.036 0.000 0.810 11 A CB -0.219 18.770 19.000 -0.017 0.000 1.066 11 A HN 0.485 nan 8.150 nan 0.000 0.492 12 I N -0.939 119.582 120.570 -0.082 0.000 3.595 12 I HA 0.525 4.695 4.170 -0.000 0.000 0.289 12 I C -0.211 175.816 176.117 -0.150 0.000 1.145 12 I CA -1.161 60.075 61.300 -0.107 0.000 1.071 12 I CB 0.805 38.736 38.000 -0.114 0.000 1.364 12 I HN 0.243 nan 8.210 nan 0.000 0.486 13 K N 2.536 122.833 120.400 -0.173 0.000 2.171 13 K HA 0.338 4.658 4.320 -0.000 0.000 0.274 13 K C -0.734 175.725 176.600 -0.235 0.000 1.110 13 K CA 0.076 56.228 56.287 -0.226 0.000 0.952 13 K CB -0.158 32.232 32.500 -0.183 0.000 1.309 13 K HN 0.600 nan 8.250 nan 0.000 0.414 14 R N -0.101 120.261 120.500 -0.229 0.000 3.155 14 R HA -0.086 4.253 4.340 -0.000 0.000 0.278 14 R C 0.287 176.486 176.300 -0.167 0.000 1.105 14 R CA 0.402 56.407 56.100 -0.159 0.000 0.736 14 R CB -1.997 28.187 30.300 -0.193 0.000 1.398 14 R HN 0.774 nan 8.270 nan 0.000 0.404 15 G N 1.044 109.771 108.800 -0.120 0.000 2.380 15 G HA2 0.269 4.229 3.960 -0.000 0.000 0.242 15 G HA3 0.269 4.229 3.960 -0.000 0.000 0.242 15 G C 0.406 175.270 174.900 -0.059 0.000 1.298 15 G CA 0.194 45.236 45.100 -0.096 0.000 0.878 15 G HN 0.113 nan 8.290 nan 0.000 0.542 16 T N -0.011 114.498 114.554 -0.074 0.000 2.874 16 T HA 0.491 4.841 4.350 -0.000 0.000 0.281 16 T C 0.142 174.825 174.700 -0.027 0.000 0.994 16 T CA -0.133 61.938 62.100 -0.048 0.000 1.015 16 T CB 1.518 70.340 68.868 -0.078 0.000 1.028 16 T HN 0.745 nan 8.240 nan 0.000 0.523 17 V N 2.180 122.092 119.914 -0.003 0.000 3.029 17 V HA 0.436 4.556 4.120 -0.000 0.000 0.253 17 V C -0.892 175.220 176.094 0.030 0.000 0.859 17 V CA -0.797 61.509 62.300 0.010 0.000 0.970 17 V CB -0.282 31.551 31.823 0.018 0.000 1.003 17 V HN 0.729 nan 8.190 nan 0.000 0.507 18 I N -0.049 120.547 120.570 0.043 0.000 3.149 18 I HA 0.423 4.593 4.170 -0.000 0.000 0.310 18 I C -0.532 175.638 176.117 0.087 0.000 1.343 18 I CA -0.422 60.916 61.300 0.064 0.000 0.955 18 I CB 2.303 40.347 38.000 0.072 0.000 1.309 18 I HN 0.306 nan 8.210 nan 0.000 0.478 19 D N 2.062 122.503 120.400 0.070 0.000 2.738 19 D HA -0.001 4.638 4.640 -0.000 0.000 0.226 19 D C 0.221 176.564 176.300 0.071 0.000 1.070 19 D CA 0.663 54.699 54.000 0.060 0.000 1.153 19 D CB -0.837 39.982 40.800 0.031 0.000 1.141 19 D HN 0.339 nan 8.370 nan 0.000 0.459 20 H N 0.351 119.419 119.070 -0.003 0.000 2.730 20 H HA 0.288 4.844 4.556 -0.000 0.000 0.376 20 H C 0.351 175.679 175.328 0.001 0.000 1.299 20 H CA 0.284 56.329 56.048 -0.006 0.000 1.447 20 H CB 0.619 30.371 29.762 -0.016 0.000 1.493 20 H HN 0.263 nan 8.280 nan 0.000 0.619 21 I N -0.491 120.065 120.570 -0.024 0.000 2.642 21 I HA 0.390 4.560 4.170 -0.000 0.000 0.273 21 I C -3.091 173.041 176.117 0.024 0.000 1.208 21 I CA -1.710 59.594 61.300 0.006 0.000 1.037 21 I CB 1.559 39.542 38.000 -0.028 0.000 1.253 21 I HN 0.234 nan 8.210 nan 0.000 0.504 22 P HA 0.553 nan 4.420 nan 0.000 0.298 22 P C -0.147 177.181 177.300 0.047 0.000 1.314 22 P CA -0.502 62.630 63.100 0.053 0.000 0.854 22 P CB 1.973 33.713 31.700 0.066 0.000 1.019 23 A N 3.147 125.994 122.820 0.046 0.000 3.202 23 A HA 0.184 4.504 4.320 -0.000 0.000 0.258 23 A C 0.469 178.080 177.584 0.046 0.000 1.572 23 A CA 0.011 52.073 52.037 0.042 0.000 1.241 23 A CB -1.153 17.873 19.000 0.043 0.000 1.127 23 A HN 0.674 nan 8.150 nan 0.000 0.648 24 Q N -0.253 119.576 119.800 0.049 0.000 2.464 24 Q HA -0.141 4.199 4.340 -0.000 0.000 0.286 24 Q C -0.180 175.865 176.000 0.074 0.000 1.343 24 Q CA 0.632 56.468 55.803 0.055 0.000 0.772 24 Q CB -0.892 27.869 28.738 0.038 0.000 1.160 24 Q HN 0.664 nan 8.270 nan 0.000 0.422 25 I N -2.562 118.052 120.570 0.073 0.000 4.124 25 I HA 0.075 4.244 4.170 -0.000 0.000 0.311 25 I C 2.252 178.409 176.117 0.067 0.000 1.259 25 I CA 1.276 62.614 61.300 0.063 0.000 1.315 25 I CB -1.237 36.780 38.000 0.030 0.000 1.223 25 I HN 0.348 nan 8.210 nan 0.000 0.441 26 G N 2.013 110.857 108.800 0.073 0.000 2.624 26 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.221 26 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.221 26 G C 1.688 176.628 174.900 0.066 0.000 1.169 26 G CA 1.432 46.569 45.100 0.062 0.000 0.771 26 G HN 0.348 nan 8.290 nan 0.000 0.598 27 F N 1.461 121.412 119.950 0.001 0.000 2.095 27 F HA -0.023 4.504 4.527 -0.000 0.000 0.298 27 F C 2.627 178.431 175.800 0.006 0.000 1.104 27 F CA 2.328 60.329 58.000 0.002 0.000 1.232 27 F CB -0.172 38.829 39.000 0.002 0.000 0.987 27 F HN 0.155 nan 8.300 nan 0.000 0.475 28 K N 0.427 120.873 120.400 0.075 0.000 2.211 28 K HA -0.086 4.234 4.320 -0.000 0.000 0.203 28 K C 1.949 178.488 176.600 -0.103 0.000 1.050 28 K CA 1.046 57.313 56.287 -0.034 0.000 0.945 28 K CB -0.272 32.283 32.500 0.092 0.000 0.732 28 K HN 0.387 nan 8.250 nan 0.000 0.451 29 L N 1.218 122.406 121.223 -0.059 0.000 2.633 29 L HA -0.110 4.230 4.340 -0.000 0.000 0.235 29 L C 1.589 178.469 176.870 0.017 0.000 1.163 29 L CA 0.461 55.300 54.840 -0.001 0.000 0.859 29 L CB -0.123 41.921 42.059 -0.024 0.000 0.973 29 L HN 0.271 nan 8.230 nan 0.000 0.451 30 L N -1.517 119.627 121.223 -0.132 0.000 2.388 30 L HA 0.044 4.384 4.340 -0.000 0.000 0.209 30 L C 1.693 178.458 176.870 -0.175 0.000 1.061 30 L CA 0.350 55.096 54.840 -0.157 0.000 0.834 30 L CB -0.012 41.882 42.059 -0.276 0.000 1.029 30 L HN 0.181 nan 8.230 nan 0.000 0.473 31 S N -0.419 115.110 115.700 -0.285 0.000 2.945 31 S HA 0.419 4.889 4.470 -0.000 0.000 0.227 31 S C 0.536 175.052 174.600 -0.141 0.000 1.353 31 S CA -0.312 57.757 58.200 -0.219 0.000 1.236 31 S CB 0.051 63.081 63.200 -0.284 0.000 1.069 31 S HN 0.323 nan 8.310 nan 0.000 0.509 32 L N -1.463 119.684 121.223 -0.127 0.000 4.117 32 L HA 0.410 4.749 4.340 -0.000 0.000 0.403 32 L C -0.086 176.485 176.870 -0.498 0.000 1.051 32 L CA 0.206 54.895 54.840 -0.251 0.000 1.521 32 L CB 0.564 42.490 42.059 -0.221 0.000 1.894 32 L HN 0.445 nan 8.230 nan 0.000 0.632 33 F N 0.096 120.005 119.950 -0.068 0.000 2.838 33 F HA 0.263 4.790 4.527 0.000 0.000 0.329 33 F C 0.307 176.077 175.800 -0.050 0.000 1.116 33 F CA -0.442 57.529 58.000 -0.048 0.000 1.155 33 F CB 0.680 39.649 39.000 -0.051 0.000 1.106 33 F HN -0.247 nan 8.300 nan 0.000 0.538 34 K N 1.678 122.110 120.400 0.053 0.000 3.393 34 K HA -0.171 4.149 4.320 -0.000 0.000 0.272 34 K C -0.529 176.083 176.600 0.019 0.000 1.004 34 K CA 0.233 56.528 56.287 0.013 0.000 0.764 34 K CB -1.743 30.765 32.500 0.013 0.000 1.373 34 K HN 0.319 nan 8.250 nan 0.000 0.458 35 L N 1.250 122.473 121.223 -0.000 0.000 2.828 35 L HA 0.142 4.482 4.340 -0.000 0.000 0.233 35 L C 0.635 177.478 176.870 -0.045 0.000 1.250 35 L CA -0.039 54.788 54.840 -0.020 0.000 1.125 35 L CB 0.457 42.498 42.059 -0.031 0.000 1.432 35 L HN 0.373 nan 8.230 nan 0.000 0.444 36 T N -2.725 111.807 114.554 -0.036 0.000 3.177 36 T HA 0.022 4.372 4.350 -0.000 0.000 0.267 36 T C 1.341 176.029 174.700 -0.021 0.000 0.858 36 T CA -0.176 61.902 62.100 -0.035 0.000 0.846 36 T CB 0.661 69.502 68.868 -0.046 0.000 1.256 36 T HN 0.312 nan 8.240 nan 0.000 0.601 37 E N 1.566 121.756 120.200 -0.016 0.000 2.051 37 E HA 0.029 4.379 4.350 -0.000 0.000 0.189 37 E C 0.313 176.907 176.600 -0.010 0.000 0.979 37 E CA 0.713 57.108 56.400 -0.010 0.000 0.803 37 E CB -0.096 29.601 29.700 -0.005 0.000 0.761 37 E HN 0.143 nan 8.360 nan 0.000 0.451 38 T N 3.388 117.935 114.554 -0.012 0.000 2.640 38 T HA -0.062 4.288 4.350 -0.000 0.000 0.252 38 T C -0.158 174.531 174.700 -0.018 0.000 1.038 38 T CA 0.185 62.276 62.100 -0.015 0.000 1.307 38 T CB -0.188 68.668 68.868 -0.021 0.000 1.014 38 T HN 0.052 nan 8.240 nan 0.000 0.523 39 D N 3.792 124.184 120.400 -0.014 0.000 2.489 39 D HA -0.010 4.629 4.640 -0.000 0.000 0.264 39 D C 0.928 177.217 176.300 -0.018 0.000 1.294 39 D CA 0.675 54.666 54.000 -0.014 0.000 0.938 39 D CB 0.230 41.024 40.800 -0.010 0.000 0.985 39 D HN 0.672 nan 8.370 nan 0.000 0.492 40 Q N -0.211 119.575 119.800 -0.025 0.000 2.241 40 Q HA 0.408 4.747 4.340 -0.000 0.000 0.262 40 Q C 0.522 176.500 176.000 -0.037 0.000 1.014 40 Q CA -0.950 54.834 55.803 -0.032 0.000 0.885 40 Q CB 1.997 30.712 28.738 -0.039 0.000 1.311 40 Q HN 0.007 nan 8.270 nan 0.000 0.461 41 R N 0.576 121.051 120.500 -0.041 0.000 2.777 41 R HA -0.033 4.307 4.340 -0.000 0.000 0.268 41 R C -0.202 176.069 176.300 -0.048 0.000 0.979 41 R CA 0.735 56.809 56.100 -0.043 0.000 1.117 41 R CB 0.072 30.342 30.300 -0.050 0.000 0.985 41 R HN 0.505 nan 8.270 nan 0.000 0.442 42 I N 1.470 122.013 120.570 -0.044 0.000 2.531 42 I HA 0.030 4.200 4.170 -0.000 0.000 0.283 42 I C 0.353 176.442 176.117 -0.047 0.000 1.083 42 I CA -0.468 60.803 61.300 -0.048 0.000 1.071 42 I CB 1.764 39.743 38.000 -0.036 0.000 1.210 42 I HN 0.666 nan 8.210 nan 0.000 0.450 43 T N 4.580 119.097 114.554 -0.063 0.000 3.859 43 T HA 0.462 4.812 4.350 -0.000 0.000 0.251 43 T C -0.040 174.628 174.700 -0.053 0.000 1.079 43 T CA -0.024 62.039 62.100 -0.062 0.000 1.151 43 T CB -0.767 68.051 68.868 -0.084 0.000 1.173 43 T HN 0.355 nan 8.240 nan 0.000 0.885 44 I N 1.848 122.399 120.570 -0.031 0.000 2.406 44 I HA 0.642 4.811 4.170 -0.000 0.000 0.290 44 I C 0.476 176.593 176.117 -0.000 0.000 0.999 44 I CA -1.036 60.256 61.300 -0.015 0.000 1.124 44 I CB 2.026 40.026 38.000 0.001 0.000 1.289 44 I HN 0.660 nan 8.210 nan 0.000 0.441 45 G N 7.382 116.185 108.800 0.005 0.000 2.354 45 G HA2 0.496 4.456 3.960 -0.000 0.000 0.285 45 G HA3 0.496 4.456 3.960 -0.000 0.000 0.285 45 G C -0.958 173.955 174.900 0.021 0.000 1.390 45 G CA -0.419 44.688 45.100 0.011 0.000 1.231 45 G HN 0.375 nan 8.290 nan 0.000 0.603 46 L N 1.594 122.835 121.223 0.030 0.000 2.439 46 L HA 0.414 4.754 4.340 -0.000 0.000 0.261 46 L C 0.145 177.030 176.870 0.024 0.000 1.153 46 L CA -0.991 53.870 54.840 0.035 0.000 0.808 46 L CB 0.641 42.728 42.059 0.047 0.000 1.126 46 L HN 0.526 nan 8.230 nan 0.000 0.460 47 N N 2.285 121.000 118.700 0.024 0.000 2.482 47 N HA -0.148 4.592 4.740 -0.000 0.000 0.288 47 N C -1.374 174.145 175.510 0.015 0.000 1.319 47 N CA 0.671 53.731 53.050 0.017 0.000 0.671 47 N CB -0.714 37.780 38.487 0.011 0.000 0.911 47 N HN 0.438 nan 8.380 nan 0.000 0.531 48 L N 1.407 122.640 121.223 0.017 0.000 2.327 48 L HA 0.606 4.946 4.340 -0.000 0.000 0.258 48 L C -2.033 174.845 176.870 0.013 0.000 1.024 48 L CA -2.054 52.795 54.840 0.014 0.000 0.825 48 L CB 1.945 44.013 42.059 0.015 0.000 1.386 48 L HN 0.020 nan 8.230 nan 0.000 0.417 49 P HA 0.038 nan 4.420 nan 0.000 0.264 49 P C -0.999 176.309 177.300 0.012 0.000 1.193 49 P CA 0.037 63.142 63.100 0.009 0.000 0.763 49 P CB 0.592 32.296 31.700 0.006 0.000 0.810 50 S N 1.301 117.008 115.700 0.012 0.000 2.681 50 S HA 0.547 5.017 4.470 -0.000 0.000 0.299 50 S C 1.116 175.724 174.600 0.012 0.000 1.113 50 S CA -0.526 57.682 58.200 0.014 0.000 1.013 50 S CB 1.340 64.548 63.200 0.014 0.000 1.076 50 S HN 0.432 nan 8.310 nan 0.000 0.534 51 G N -0.352 108.456 108.800 0.014 0.000 3.318 51 G HA2 0.241 4.201 3.960 -0.000 0.000 0.230 51 G HA3 0.241 4.201 3.960 -0.000 0.000 0.230 51 G C 0.089 174.996 174.900 0.011 0.000 1.317 51 G CA -0.373 44.735 45.100 0.013 0.000 1.197 51 G HN 0.891 nan 8.290 nan 0.000 0.514 52 E N -1.293 118.913 120.200 0.010 0.000 2.340 52 E HA -0.181 4.169 4.350 -0.000 0.000 0.240 52 E C -0.002 176.603 176.600 0.009 0.000 1.154 52 E CA 0.439 56.844 56.400 0.009 0.000 0.717 52 E CB -1.096 28.608 29.700 0.008 0.000 1.250 52 E HN 0.532 nan 8.360 nan 0.000 0.386 53 M N 0.388 119.994 119.600 0.009 0.000 2.800 53 M HA 0.190 4.670 4.480 -0.000 0.000 0.245 53 M C -0.132 176.174 176.300 0.010 0.000 1.158 53 M CA 0.276 55.582 55.300 0.009 0.000 0.810 53 M CB 1.567 34.172 32.600 0.009 0.000 3.019 53 M HN 0.324 nan 8.290 nan 0.000 0.381 54 G N 2.261 111.068 108.800 0.011 0.000 3.391 54 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.675 54 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.675 54 G C -0.414 174.494 174.900 0.014 0.000 0.899 54 G CA -0.365 44.742 45.100 0.012 0.000 0.755 54 G HN 0.794 nan 8.290 nan 0.000 0.475 55 R N 1.583 122.092 120.500 0.014 0.000 2.817 55 R HA 0.404 4.744 4.340 -0.000 0.000 0.264 55 R C 0.546 176.858 176.300 0.020 0.000 1.009 55 R CA 0.737 56.846 56.100 0.016 0.000 1.133 55 R CB 0.231 30.540 30.300 0.015 0.000 1.013 55 R HN 0.670 nan 8.270 nan 0.000 0.453 56 K N 0.785 121.199 120.400 0.023 0.000 2.533 56 K HA 0.262 4.582 4.320 -0.000 0.000 0.284 56 K C -1.684 174.938 176.600 0.037 0.000 1.025 56 K CA -0.996 55.309 56.287 0.030 0.000 0.900 56 K CB 1.388 33.905 32.500 0.028 0.000 1.519 56 K HN 0.555 nan 8.250 nan 0.000 0.432 57 D N 0.913 121.344 120.400 0.052 0.000 2.732 57 D HA 0.482 5.122 4.640 -0.000 0.000 0.229 57 D C -1.341 175.008 176.300 0.080 0.000 1.152 57 D CA -0.539 53.494 54.000 0.054 0.000 0.854 57 D CB 1.430 42.261 40.800 0.052 0.000 1.590 57 D HN 0.461 nan 8.370 nan 0.000 0.468 58 L N 2.471 123.723 121.223 0.048 0.000 2.334 58 L HA 0.685 5.025 4.340 -0.000 0.000 0.273 58 L C -0.226 176.613 176.870 -0.050 0.000 1.013 58 L CA -0.916 53.941 54.840 0.028 0.000 0.816 58 L CB 1.845 43.913 42.059 0.015 0.000 1.278 58 L HN 0.387 nan 8.230 nan 0.000 0.431 59 I N 1.906 122.376 120.570 -0.167 0.000 2.630 59 I HA 0.156 4.326 4.170 -0.000 0.000 0.279 59 I C -0.608 175.310 176.117 -0.331 0.000 1.235 59 I CA -0.464 60.706 61.300 -0.216 0.000 1.096 59 I CB 1.691 39.577 38.000 -0.190 0.000 1.318 59 I HN 0.654 nan 8.210 nan 0.000 0.457 60 K N 5.125 125.394 120.400 -0.218 0.000 2.488 60 K HA 0.646 4.966 4.320 -0.000 0.000 0.255 60 K C -0.539 175.946 176.600 -0.192 0.000 1.036 60 K CA -0.803 55.363 56.287 -0.203 0.000 0.990 60 K CB 1.373 33.792 32.500 -0.135 0.000 1.304 60 K HN 0.270 nan 8.250 nan 0.000 0.505 61 I N 1.585 122.046 120.570 -0.180 0.000 2.497 61 I HA 0.155 4.325 4.170 -0.000 0.000 0.284 61 I C -0.542 175.443 176.117 -0.220 0.000 1.060 61 I CA -0.350 60.838 61.300 -0.186 0.000 1.071 61 I CB 1.545 39.435 38.000 -0.183 0.000 1.216 61 I HN 0.723 nan 8.210 nan 0.000 0.442 62 E N 6.373 126.457 120.200 -0.194 0.000 2.248 62 E HA 0.215 4.565 4.350 -0.000 0.000 0.272 62 E C 0.633 177.102 176.600 -0.219 0.000 1.008 62 E CA -0.266 56.006 56.400 -0.214 0.000 0.856 62 E CB 0.892 30.498 29.700 -0.156 0.000 1.120 62 E HN 0.545 nan 8.360 nan 0.000 0.397 63 N N 1.625 120.172 118.700 -0.255 0.000 2.693 63 N HA -0.155 4.585 4.740 -0.000 0.000 0.249 63 N C -1.657 173.739 175.510 -0.189 0.000 1.119 63 N CA 1.596 54.529 53.050 -0.195 0.000 0.717 63 N CB -0.895 37.525 38.487 -0.112 0.000 1.071 63 N HN 0.563 nan 8.380 nan 0.000 0.555 64 T N 0.247 114.608 114.554 -0.322 0.000 3.435 64 T HA 0.311 4.660 4.350 -0.000 0.000 0.344 64 T C -0.716 173.797 174.700 -0.311 0.000 1.211 64 T CA -0.483 61.496 62.100 -0.200 0.000 1.104 64 T CB 0.360 69.156 68.868 -0.120 0.000 1.196 64 T HN 0.061 nan 8.240 nan 0.000 0.471 65 F N 2.656 122.587 119.950 -0.032 0.000 2.461 65 F HA 0.404 4.931 4.527 -0.000 0.000 0.321 65 F C 0.825 176.608 175.800 -0.028 0.000 1.203 65 F CA -0.979 57.004 58.000 -0.029 0.000 1.238 65 F CB 0.117 39.106 39.000 -0.019 0.000 1.528 65 F HN 0.362 nan 8.300 nan 0.000 0.554 66 L N 2.372 123.633 121.223 0.064 0.000 2.848 66 L HA -0.157 4.183 4.340 -0.000 0.000 0.286 66 L C 1.039 177.941 176.870 0.053 0.000 1.150 66 L CA 0.031 54.888 54.840 0.028 0.000 0.958 66 L CB -0.311 41.723 42.059 -0.042 0.000 1.322 66 L HN 0.617 nan 8.230 nan 0.000 0.469 67 S N 2.139 117.871 115.700 0.053 0.000 2.553 67 S HA -0.108 4.362 4.470 -0.000 0.000 0.293 67 S C 0.710 175.332 174.600 0.037 0.000 1.296 67 S CA -0.293 57.935 58.200 0.047 0.000 1.046 67 S CB 0.408 63.634 63.200 0.043 0.000 0.810 67 S HN 0.659 nan 8.310 nan 0.000 0.505 68 E N 0.969 121.190 120.200 0.034 0.000 2.357 68 E HA 0.004 4.354 4.350 -0.000 0.000 0.194 68 E C -0.000 176.618 176.600 0.031 0.000 1.177 68 E CA 0.149 56.567 56.400 0.029 0.000 0.998 68 E CB -0.122 29.593 29.700 0.024 0.000 1.106 68 E HN 0.601 nan 8.360 nan 0.000 0.470 69 D N -0.184 120.238 120.400 0.036 0.000 2.457 69 D HA 0.004 4.644 4.640 -0.000 0.000 0.254 69 D C 1.495 177.833 176.300 0.063 0.000 1.097 69 D CA 0.305 54.333 54.000 0.047 0.000 0.870 69 D CB 0.438 41.267 40.800 0.048 0.000 1.253 69 D HN 0.181 nan 8.370 nan 0.000 0.500 70 Q N 0.504 120.335 119.800 0.052 0.000 2.297 70 Q HA 0.057 4.397 4.340 -0.000 0.000 0.203 70 Q C 2.190 178.183 176.000 -0.012 0.000 0.931 70 Q CA 0.407 56.243 55.803 0.055 0.000 0.885 70 Q CB 0.726 29.478 28.738 0.023 0.000 0.991 70 Q HN 0.009 nan 8.270 nan 0.000 0.498 71 V N 2.109 122.012 119.914 -0.019 0.000 2.720 71 V HA -0.211 3.909 4.120 -0.000 0.000 0.256 71 V C 1.100 177.204 176.094 0.015 0.000 1.082 71 V CA 1.698 63.983 62.300 -0.024 0.000 1.101 71 V CB -0.363 31.461 31.823 0.001 0.000 0.693 71 V HN 0.312 nan 8.190 nan 0.000 0.479 72 D N -0.390 120.034 120.400 0.041 0.000 2.355 72 D HA -0.048 4.592 4.640 -0.000 0.000 0.218 72 D C 1.836 178.196 176.300 0.101 0.000 1.004 72 D CA 0.410 54.445 54.000 0.057 0.000 0.880 72 D CB 0.015 40.845 40.800 0.049 0.000 0.911 72 D HN 0.524 nan 8.370 nan 0.000 0.528 73 Q N -0.074 119.810 119.800 0.139 0.000 2.322 73 Q HA 0.192 4.532 4.340 -0.000 0.000 0.203 73 Q C 1.597 177.811 176.000 0.358 0.000 0.923 73 Q CA 0.059 56.027 55.803 0.276 0.000 0.949 73 Q CB 0.586 29.571 28.738 0.413 0.000 1.039 73 Q HN 0.273 nan 8.270 nan 0.000 0.496 74 L N -1.224 120.128 121.223 0.214 0.000 2.547 74 L HA 0.228 4.568 4.340 -0.000 0.000 0.218 74 L C 1.872 178.894 176.870 0.254 0.000 1.048 74 L CA 0.205 55.177 54.840 0.219 0.000 0.859 74 L CB 0.047 42.141 42.059 0.058 0.000 1.128 74 L HN 0.101 nan 8.230 nan 0.000 0.483 75 A N -0.221 122.679 122.820 0.132 0.000 2.259 75 A HA -0.106 4.214 4.320 -0.000 0.000 0.212 75 A C 1.696 179.289 177.584 0.016 0.000 1.178 75 A CA 0.925 52.998 52.037 0.061 0.000 0.734 75 A CB -0.328 18.685 19.000 0.022 0.000 0.774 75 A HN 0.304 nan 8.150 nan 0.000 0.481 76 L N -2.098 119.136 121.223 0.019 0.000 2.667 76 L HA 0.338 4.678 4.340 -0.000 0.000 0.232 76 L C 0.063 176.721 176.870 -0.352 0.000 1.138 76 L CA 0.640 55.338 54.840 -0.237 0.000 0.921 76 L CB -0.262 41.588 42.059 -0.348 0.000 1.180 76 L HN 0.434 nan 8.230 nan 0.000 0.487 77 Y N -0.759 119.553 120.300 0.020 0.000 2.707 77 Y HA 0.738 5.288 4.550 -0.000 0.000 0.249 77 Y C 0.440 176.350 175.900 0.018 0.000 1.166 77 Y CA -0.207 57.922 58.100 0.048 0.000 1.184 77 Y CB 0.358 38.857 38.460 0.065 0.000 1.240 77 Y HN 0.030 nan 8.280 nan 0.000 0.547 78 A N -0.300 122.587 122.820 0.112 0.000 1.482 78 A HA 0.326 4.646 4.320 -0.000 0.000 0.243 78 A C -2.608 174.980 177.584 0.006 0.000 1.280 78 A CA -0.768 51.297 52.037 0.047 0.000 1.073 78 A CB -0.188 18.831 19.000 0.031 0.000 0.937 78 A HN 0.037 nan 8.150 nan 0.000 0.497 79 P HA -0.141 nan 4.420 nan 0.000 0.218 79 P C 0.449 177.736 177.300 -0.021 0.000 1.148 79 P CA 1.693 64.775 63.100 -0.029 0.000 0.822 79 P CB 0.175 31.851 31.700 -0.041 0.000 0.784 80 Q N -1.839 117.951 119.800 -0.017 0.000 2.798 80 Q HA 0.729 5.069 4.340 -0.000 0.000 0.250 80 Q C -0.190 175.795 176.000 -0.026 0.000 1.006 80 Q CA -0.626 55.166 55.803 -0.018 0.000 0.759 80 Q CB 1.565 30.295 28.738 -0.012 0.000 1.201 80 Q HN -0.074 nan 8.270 nan 0.000 0.486 81 A N 1.711 124.504 122.820 -0.044 0.000 1.795 81 A HA 0.670 4.990 4.320 -0.000 0.000 0.182 81 A C 0.398 177.916 177.584 -0.111 0.000 2.073 81 A CA 0.690 52.680 52.037 -0.078 0.000 1.402 81 A CB 0.638 19.577 19.000 -0.101 0.000 0.977 81 A HN 0.476 nan 8.150 nan 0.000 0.648 82 T N -1.723 112.731 114.554 -0.167 0.000 2.647 82 T HA 0.604 4.954 4.350 -0.000 0.000 0.295 82 T C -0.954 173.720 174.700 -0.044 0.000 1.126 82 T CA -0.218 61.793 62.100 -0.149 0.000 1.040 82 T CB 1.225 69.895 68.868 -0.329 0.000 1.472 82 T HN 0.437 nan 8.240 nan 0.000 0.500 83 V N 0.777 120.725 119.914 0.058 0.000 3.158 83 V HA 0.730 4.849 4.120 -0.000 0.000 0.315 83 V C -0.448 175.750 176.094 0.172 0.000 1.148 83 V CA -0.698 61.661 62.300 0.098 0.000 1.042 83 V CB 2.134 33.995 31.823 0.065 0.000 1.101 83 V HN 0.897 nan 8.190 nan 0.000 0.448 84 N N -0.007 118.747 118.700 0.091 0.000 3.667 84 N HA 0.252 4.992 4.740 -0.000 0.000 0.347 84 N C -1.029 174.489 175.510 0.013 0.000 1.550 84 N CA -0.905 52.164 53.050 0.032 0.000 0.731 84 N CB 0.703 39.196 38.487 0.010 0.000 2.741 84 N HN 0.752 nan 8.380 nan 0.000 0.555 85 R N 1.584 122.075 120.500 -0.015 0.000 3.390 85 R HA -0.161 4.179 4.340 -0.000 0.000 0.159 85 R C -0.700 175.638 176.300 0.063 0.000 0.694 85 R CA 0.750 56.852 56.100 0.003 0.000 0.787 85 R CB -1.699 28.644 30.300 0.071 0.000 1.784 85 R HN 0.402 nan 8.270 nan 0.000 0.397 86 I N 1.734 122.320 120.570 0.027 0.000 3.023 86 I HA 0.258 4.428 4.170 -0.000 0.000 0.312 86 I C 0.419 176.621 176.117 0.143 0.000 1.056 86 I CA -1.433 59.914 61.300 0.080 0.000 1.033 86 I CB 1.463 39.487 38.000 0.041 0.000 1.233 86 I HN 0.532 nan 8.210 nan 0.000 0.462 87 D N 2.027 122.530 120.400 0.172 0.000 2.354 87 D HA -0.038 4.602 4.640 -0.000 0.000 0.238 87 D C 0.849 177.247 176.300 0.163 0.000 1.250 87 D CA -0.139 53.995 54.000 0.223 0.000 0.911 87 D CB 0.265 41.160 40.800 0.158 0.000 1.163 87 D HN 0.479 nan 8.370 nan 0.000 0.456 88 N N -0.346 118.472 118.700 0.197 0.000 2.184 88 N HA -0.248 4.492 4.740 -0.000 0.000 0.188 88 N C 0.299 175.758 175.510 -0.084 0.000 0.923 88 N CA 1.763 54.871 53.050 0.096 0.000 0.897 88 N CB -0.292 38.349 38.487 0.257 0.000 1.060 88 N HN 0.425 nan 8.380 nan 0.000 0.763 89 Y N -0.006 120.316 120.300 0.037 0.000 2.612 89 Y HA 0.254 4.804 4.550 -0.000 0.000 0.334 89 Y C 0.745 176.654 175.900 0.015 0.000 1.227 89 Y CA -0.768 57.344 58.100 0.020 0.000 1.356 89 Y CB -0.052 38.419 38.460 0.018 0.000 1.534 89 Y HN -0.051 nan 8.280 nan 0.000 0.576 90 E N 0.808 121.117 120.200 0.181 0.000 2.778 90 E HA 0.284 4.634 4.350 -0.000 0.000 0.318 90 E C -1.488 175.162 176.600 0.084 0.000 1.309 90 E CA 0.279 56.736 56.400 0.095 0.000 1.419 90 E CB -0.989 28.760 29.700 0.081 0.000 1.150 90 E HN 0.414 nan 8.360 nan 0.000 0.492 91 V N 1.398 121.360 119.914 0.081 0.000 3.160 91 V HA 0.409 4.529 4.120 -0.000 0.000 0.310 91 V C -0.622 175.505 176.094 0.054 0.000 1.181 91 V CA -1.093 61.245 62.300 0.063 0.000 1.047 91 V CB 2.510 34.372 31.823 0.066 0.000 1.068 91 V HN 0.046 nan 8.190 nan 0.000 0.441 92 V N 1.056 120.996 119.914 0.044 0.000 2.427 92 V HA 0.743 4.863 4.120 -0.000 0.000 0.286 92 V C 0.624 176.743 176.094 0.043 0.000 1.034 92 V CA 0.162 62.487 62.300 0.040 0.000 0.893 92 V CB 1.379 33.221 31.823 0.032 0.000 0.982 92 V HN 1.047 nan 8.190 nan 0.000 0.452 93 G N 4.749 113.579 108.800 0.050 0.000 4.566 93 G HA2 0.323 4.283 3.960 -0.000 0.000 0.307 93 G HA3 0.323 4.283 3.960 -0.000 0.000 0.307 93 G C -0.103 174.827 174.900 0.051 0.000 1.383 93 G CA -0.618 44.514 45.100 0.052 0.000 0.910 93 G HN 0.702 nan 8.290 nan 0.000 0.538 94 K N -0.401 120.024 120.400 0.040 0.000 2.118 94 K HA 0.744 5.064 4.320 -0.000 0.000 0.240 94 K C -0.150 176.472 176.600 0.036 0.000 1.035 94 K CA -0.386 55.924 56.287 0.039 0.000 0.899 94 K CB 1.129 33.650 32.500 0.034 0.000 1.085 94 K HN 0.402 nan 8.250 nan 0.000 0.498 95 S N -0.092 115.629 115.700 0.036 0.000 2.537 95 S HA 0.405 4.875 4.470 -0.000 0.000 0.270 95 S C -1.058 173.558 174.600 0.027 0.000 1.142 95 S CA -1.242 56.976 58.200 0.030 0.000 0.870 95 S CB 1.615 64.836 63.200 0.034 0.000 1.112 95 S HN 0.843 nan 8.310 nan 0.000 0.466 96 R N 0.869 121.380 120.500 0.018 0.000 2.629 96 R HA 0.440 4.780 4.340 -0.000 0.000 0.275 96 R C -3.228 173.075 176.300 0.006 0.000 1.719 96 R CA -1.200 54.906 56.100 0.009 0.000 1.472 96 R CB -0.568 29.734 30.300 0.004 0.000 1.237 96 R HN 0.504 nan 8.270 nan 0.000 0.589 97 P HA 0.067 nan 4.420 nan 0.000 0.267 97 P C -0.170 177.131 177.300 0.002 0.000 1.195 97 P CA 0.128 63.233 63.100 0.009 0.000 0.773 97 P CB 0.880 32.590 31.700 0.016 0.000 0.837 98 S N 0.537 116.238 115.700 0.002 0.000 3.997 98 S HA 0.376 4.846 4.470 -0.000 0.000 0.204 98 S C -0.166 174.428 174.600 -0.011 0.000 1.001 98 S CA -0.329 57.867 58.200 -0.006 0.000 1.662 98 S CB -0.152 63.044 63.200 -0.006 0.000 0.765 98 S HN 0.318 nan 8.310 nan 0.000 0.681 99 L N 3.000 124.213 121.223 -0.017 0.000 2.581 99 L HA 0.477 4.817 4.340 -0.000 0.000 0.241 99 L C -2.805 174.054 176.870 -0.017 0.000 1.265 99 L CA -1.928 52.895 54.840 -0.028 0.000 0.954 99 L CB 0.018 42.050 42.059 -0.044 0.000 1.269 99 L HN 0.148 nan 8.230 nan 0.000 0.475 100 P HA 0.113 nan 4.420 nan 0.000 0.266 100 P C 0.435 177.740 177.300 0.009 0.000 1.215 100 P CA 0.129 63.234 63.100 0.008 0.000 0.763 100 P CB 0.702 32.416 31.700 0.023 0.000 0.806 101 E N 2.447 122.652 120.200 0.009 0.000 2.204 101 E HA -0.157 4.193 4.350 -0.000 0.000 0.195 101 E C 0.514 177.135 176.600 0.036 0.000 0.990 101 E CA 0.652 57.061 56.400 0.016 0.000 0.821 101 E CB -0.008 29.697 29.700 0.009 0.000 0.750 101 E HN 0.520 nan 8.360 nan 0.000 0.477 102 R N 1.514 122.036 120.500 0.036 0.000 2.267 102 R HA 0.265 4.605 4.340 -0.000 0.000 0.319 102 R C -0.534 175.812 176.300 0.075 0.000 1.067 102 R CA -0.087 56.043 56.100 0.050 0.000 0.936 102 R CB 0.573 30.894 30.300 0.036 0.000 1.006 102 R HN -0.114 nan 8.270 nan 0.000 0.452 103 I N 4.028 124.666 120.570 0.112 0.000 2.466 103 I HA 0.288 4.458 4.170 -0.000 0.000 0.279 103 I C -0.862 175.355 176.117 0.166 0.000 1.033 103 I CA -0.669 60.713 61.300 0.137 0.000 1.123 103 I CB 1.255 39.335 38.000 0.134 0.000 1.237 103 I HN 0.737 nan 8.210 nan 0.000 0.460 104 D N 5.351 125.824 120.400 0.120 0.000 2.248 104 D HA 0.220 4.860 4.640 -0.000 0.000 0.246 104 D C 0.709 177.066 176.300 0.096 0.000 1.027 104 D CA -0.431 53.630 54.000 0.102 0.000 0.853 104 D CB 2.065 42.905 40.800 0.067 0.000 1.243 104 D HN 0.395 nan 8.370 nan 0.000 0.462 105 N N 0.876 119.631 118.700 0.092 0.000 2.708 105 N HA -0.179 4.561 4.740 -0.000 0.000 0.249 105 N C 0.127 175.664 175.510 0.046 0.000 1.097 105 N CA 0.413 53.505 53.050 0.070 0.000 0.710 105 N CB -0.489 38.031 38.487 0.055 0.000 1.032 105 N HN 0.274 nan 8.380 nan 0.000 0.551 106 V N -1.249 118.700 119.914 0.058 0.000 3.251 106 V HA 0.267 4.387 4.120 -0.000 0.000 0.239 106 V C 1.002 177.099 176.094 0.006 0.000 1.332 106 V CA 0.392 62.687 62.300 -0.008 0.000 1.224 106 V CB 0.412 32.222 31.823 -0.021 0.000 1.004 106 V HN 0.113 nan 8.190 nan 0.000 0.464 107 L N 0.343 121.604 121.223 0.063 0.000 2.322 107 L HA 0.739 5.079 4.340 -0.000 0.000 0.269 107 L C -0.752 176.222 176.870 0.172 0.000 1.012 107 L CA -0.688 54.171 54.840 0.031 0.000 0.815 107 L CB 2.323 44.276 42.059 -0.176 0.000 1.295 107 L HN -0.020 nan 8.230 nan 0.000 0.438 108 V N 0.865 120.862 119.914 0.138 0.000 2.628 108 V HA 0.325 4.445 4.120 -0.000 0.000 0.306 108 V C -0.471 175.796 176.094 0.289 0.000 1.045 108 V CA -0.616 61.809 62.300 0.207 0.000 0.905 108 V CB 1.995 33.910 31.823 0.153 0.000 0.997 108 V HN 0.922 nan 8.190 nan 0.000 0.436 109 C N 8.416 127.885 119.300 0.282 0.000 2.627 109 C HA 0.339 4.799 4.460 -0.000 0.000 0.404 109 C C -0.972 174.109 174.990 0.152 0.000 1.340 109 C CA -0.825 58.377 59.018 0.306 0.000 1.758 109 C CB 0.611 28.458 27.740 0.178 0.000 2.501 109 C HN 0.859 nan 8.230 nan 0.000 0.588 110 P HA -0.067 nan 4.420 nan 0.000 0.230 110 P C 0.165 177.396 177.300 -0.115 0.000 1.158 110 P CA 0.730 63.727 63.100 -0.172 0.000 0.769 110 P CB -0.227 31.155 31.700 -0.529 0.000 0.807 111 N N 0.380 119.066 118.700 -0.022 0.000 2.423 111 N HA -0.048 4.692 4.740 -0.000 0.000 0.275 111 N C 1.152 176.800 175.510 0.230 0.000 1.283 111 N CA 0.427 53.564 53.050 0.144 0.000 0.932 111 N CB 0.179 38.855 38.487 0.314 0.000 1.185 111 N HN 0.011 nan 8.380 nan 0.000 0.483 112 S N 2.500 118.253 115.700 0.089 0.000 2.423 112 S HA -0.205 4.265 4.470 -0.000 0.000 0.238 112 S C 0.962 175.619 174.600 0.096 0.000 1.028 112 S CA 0.935 59.145 58.200 0.017 0.000 1.000 112 S CB -0.071 63.121 63.200 -0.013 0.000 0.797 112 S HN 0.675 nan 8.310 nan 0.000 0.487 113 N N 0.506 119.292 118.700 0.143 0.000 2.806 113 N HA 0.204 4.943 4.740 -0.000 0.000 0.315 113 N C -1.543 174.059 175.510 0.153 0.000 1.738 113 N CA -0.359 52.769 53.050 0.131 0.000 0.993 113 N CB 0.675 39.213 38.487 0.085 0.000 1.324 113 N HN 0.445 nan 8.380 nan 0.000 0.493 114 c N 2.531 121.259 118.600 0.214 0.000 2.322 114 c HA 0.400 4.970 4.570 -0.000 0.000 0.324 114 c C 2.089 176.209 174.090 0.049 0.000 1.249 114 c CA -0.901 55.498 56.329 0.117 0.000 1.453 114 c CB -0.882 41.691 42.510 0.105 0.000 2.145 114 c HN 0.680 nan 8.230 nan 0.000 0.466 115 I N 4.909 125.481 120.570 0.004 0.000 2.227 115 I HA -0.221 3.948 4.170 -0.000 0.000 0.250 115 I C 2.247 178.315 176.117 -0.082 0.000 1.087 115 I CA 2.585 63.854 61.300 -0.052 0.000 1.352 115 I CB 0.239 38.148 38.000 -0.151 0.000 1.043 115 I HN 0.919 nan 8.210 nan 0.000 0.425 116 S N -0.603 115.024 115.700 -0.121 0.000 2.609 116 S HA -0.220 4.250 4.470 -0.000 0.000 0.250 116 S C 1.485 175.988 174.600 -0.162 0.000 0.974 116 S CA 1.063 59.189 58.200 -0.124 0.000 0.962 116 S CB -0.769 62.395 63.200 -0.060 0.000 0.756 116 S HN 0.630 nan 8.310 nan 0.000 0.539 117 H N 0.340 119.422 119.070 0.020 0.000 2.481 117 H HA 0.470 5.026 4.556 -0.000 0.000 0.291 117 H C 2.192 177.522 175.328 0.003 0.000 1.009 117 H CA 0.890 56.949 56.048 0.019 0.000 1.282 117 H CB -0.222 29.552 29.762 0.020 0.000 1.457 117 H HN 0.540 nan 8.280 nan 0.000 0.525 118 A N 0.558 123.446 122.820 0.114 0.000 2.220 118 A HA 0.102 4.421 4.320 -0.000 0.000 0.211 118 A C 0.599 178.191 177.584 0.014 0.000 1.176 118 A CA 0.139 52.207 52.037 0.052 0.000 0.834 118 A CB 0.523 19.545 19.000 0.037 0.000 0.868 118 A HN 0.091 nan 8.150 nan 0.000 0.488 119 E N -0.246 119.948 120.200 -0.010 0.000 2.281 119 E HA 0.383 4.733 4.350 -0.000 0.000 0.262 119 E C -2.694 173.887 176.600 -0.031 0.000 0.933 119 E CA -2.179 54.199 56.400 -0.037 0.000 0.809 119 E CB 0.633 30.282 29.700 -0.086 0.000 1.242 119 E HN -0.102 nan 8.360 nan 0.000 0.418 120 P HA 0.046 nan 4.420 nan 0.000 0.230 120 P C -0.090 177.202 177.300 -0.013 0.000 1.791 120 P CA 0.039 63.132 63.100 -0.012 0.000 1.020 120 P CB -0.087 31.608 31.700 -0.009 0.000 1.977 121 V N -1.246 118.660 119.914 -0.013 0.000 3.406 121 V HA 0.800 4.920 4.120 -0.000 0.000 0.305 121 V C 0.032 176.173 176.094 0.078 0.000 1.136 121 V CA -0.895 61.417 62.300 0.020 0.000 1.011 121 V CB 1.839 33.649 31.823 -0.022 0.000 1.221 121 V HN 0.215 nan 8.190 nan 0.000 0.454 122 S N -0.339 115.445 115.700 0.141 0.000 2.524 122 S HA 0.465 4.935 4.470 -0.000 0.000 0.227 122 S C -0.225 174.438 174.600 0.105 0.000 1.304 122 S CA -0.328 57.935 58.200 0.105 0.000 1.185 122 S CB 0.217 63.465 63.200 0.079 0.000 1.104 122 S HN 1.031 nan 8.310 nan 0.000 0.475 123 S N 2.419 118.180 115.700 0.102 0.000 2.536 123 S HA 0.333 4.803 4.470 -0.000 0.000 0.290 123 S C 0.310 174.891 174.600 -0.033 0.000 1.302 123 S CA 0.316 58.529 58.200 0.022 0.000 1.037 123 S CB 0.514 63.823 63.200 0.181 0.000 0.804 123 S HN 1.056 nan 8.310 nan 0.000 0.506 124 S N 1.229 116.750 115.700 -0.298 0.000 2.563 124 S HA 0.669 5.138 4.470 -0.000 0.000 0.279 124 S C -1.606 172.742 174.600 -0.419 0.000 1.155 124 S CA -0.695 57.404 58.200 -0.169 0.000 0.928 124 S CB 0.227 63.302 63.200 -0.208 0.000 1.107 124 S HN 0.425 nan 8.310 nan 0.000 0.462 125 F N 1.624 121.538 119.950 -0.060 0.000 2.740 125 F HA 0.909 5.435 4.527 -0.000 0.000 0.357 125 F C 0.369 176.141 175.800 -0.047 0.000 1.141 125 F CA -0.764 57.208 58.000 -0.048 0.000 1.044 125 F CB 1.319 40.315 39.000 -0.007 0.000 1.430 125 F HN 0.702 nan 8.300 nan 0.000 0.518 126 A N 0.695 123.625 122.820 0.183 0.000 2.340 126 A HA 0.680 5.000 4.320 -0.000 0.000 0.297 126 A C -1.424 176.197 177.584 0.061 0.000 1.195 126 A CA -0.636 51.445 52.037 0.075 0.000 0.769 126 A CB 0.466 19.479 19.000 0.022 0.000 1.163 126 A HN 0.457 nan 8.150 nan 0.000 0.472 127 V N 3.611 123.544 119.914 0.032 0.000 2.555 127 V HA 0.296 4.416 4.120 -0.000 0.000 0.286 127 V C 0.672 176.758 176.094 -0.013 0.000 1.044 127 V CA 0.085 62.382 62.300 -0.005 0.000 1.026 127 V CB 0.587 32.391 31.823 -0.032 0.000 0.981 127 V HN 0.888 nan 8.190 nan 0.000 0.480 128 R N 3.147 123.636 120.500 -0.020 0.000 2.778 128 R HA 0.447 4.787 4.340 -0.000 0.000 0.277 128 R C -0.243 176.040 176.300 -0.028 0.000 0.977 128 R CA -1.003 55.087 56.100 -0.018 0.000 0.950 128 R CB 1.669 31.965 30.300 -0.007 0.000 1.165 128 R HN 0.456 nan 8.270 nan 0.000 0.474 129 K N 2.725 123.112 120.400 -0.022 0.000 3.001 129 K HA 0.127 4.446 4.320 -0.000 0.000 0.257 129 K C 0.303 176.896 176.600 -0.012 0.000 1.290 129 K CA -0.102 56.172 56.287 -0.022 0.000 1.252 129 K CB 0.027 32.516 32.500 -0.019 0.000 1.656 129 K HN 0.339 nan 8.250 nan 0.000 0.351 130 R N 0.082 120.578 120.500 -0.007 0.000 2.774 130 R HA 0.141 4.481 4.340 -0.000 0.000 0.269 130 R C -0.175 176.130 176.300 0.007 0.000 1.068 130 R CA -0.091 56.011 56.100 0.003 0.000 1.180 130 R CB 0.544 30.852 30.300 0.014 0.000 1.077 130 R HN 0.310 nan 8.270 nan 0.000 0.513 131 A N 3.578 126.404 122.820 0.009 0.000 2.512 131 A HA -0.050 4.270 4.320 -0.000 0.000 0.278 131 A C 0.297 177.890 177.584 0.016 0.000 1.128 131 A CA 0.318 52.361 52.037 0.010 0.000 0.818 131 A CB -0.470 18.536 19.000 0.009 0.000 1.044 131 A HN 0.987 nan 8.150 nan 0.000 0.526 132 N N 0.782 119.490 118.700 0.014 0.000 2.857 132 N HA -0.167 4.572 4.740 -0.000 0.000 0.242 132 N C -0.062 175.468 175.510 0.034 0.000 0.983 132 N CA 2.138 55.200 53.050 0.019 0.000 0.934 132 N CB -0.809 37.689 38.487 0.018 0.000 1.115 132 N HN 0.849 nan 8.380 nan 0.000 0.593 133 D N -0.414 120.010 120.400 0.040 0.000 2.781 133 D HA 0.578 5.218 4.640 -0.000 0.000 0.295 133 D C 0.005 176.342 176.300 0.061 0.000 1.143 133 D CA -0.440 53.608 54.000 0.079 0.000 1.076 133 D CB 1.491 42.343 40.800 0.087 0.000 1.444 133 D HN -0.142 nan 8.370 nan 0.000 0.567 134 I N 0.675 121.316 120.570 0.118 0.000 2.512 134 I HA 0.476 4.646 4.170 -0.000 0.000 0.287 134 I C -0.994 175.211 176.117 0.147 0.000 1.069 134 I CA -0.499 60.819 61.300 0.030 0.000 1.056 134 I CB 1.900 39.750 38.000 -0.251 0.000 1.229 134 I HN 0.368 nan 8.210 nan 0.000 0.429 135 A N 7.558 130.420 122.820 0.070 0.000 2.374 135 A HA 0.930 5.249 4.320 -0.000 0.000 0.317 135 A C -1.047 176.571 177.584 0.056 0.000 1.094 135 A CA -0.523 51.562 52.037 0.081 0.000 0.765 135 A CB 1.450 20.482 19.000 0.054 0.000 1.268 135 A HN 0.650 nan 8.150 nan 0.000 0.438 136 L N 0.769 122.044 121.223 0.087 0.000 2.330 136 L HA 0.711 5.051 4.340 -0.000 0.000 0.271 136 L C -0.163 176.827 176.870 0.199 0.000 1.013 136 L CA -0.984 53.937 54.840 0.135 0.000 0.816 136 L CB 2.076 44.179 42.059 0.073 0.000 1.287 136 L HN 0.860 nan 8.230 nan 0.000 0.435 137 K N 0.714 121.248 120.400 0.225 0.000 2.640 137 K HA 0.385 4.705 4.320 -0.000 0.000 0.245 137 K C -0.911 175.671 176.600 -0.030 0.000 0.962 137 K CA -0.465 55.869 56.287 0.079 0.000 0.896 137 K CB 1.353 33.825 32.500 -0.046 0.000 1.147 137 K HN 0.471 nan 8.250 nan 0.000 0.445 138 C N 4.439 123.656 119.300 -0.138 0.000 2.275 138 C HA -0.071 4.388 4.460 -0.000 0.000 0.391 138 C C 1.776 176.515 174.990 -0.418 0.000 1.503 138 C CA 0.596 59.279 59.018 -0.559 0.000 1.502 138 C CB -0.420 27.166 27.740 -0.256 0.000 2.529 138 C HN 1.131 nan 8.230 nan 0.000 0.588 139 K N 3.266 123.309 120.400 -0.595 0.000 2.288 139 K HA -0.105 4.215 4.320 -0.000 0.000 0.201 139 K C 0.696 177.043 176.600 -0.421 0.000 1.048 139 K CA 1.821 57.803 56.287 -0.508 0.000 0.956 139 K CB -0.132 31.984 32.500 -0.640 0.000 0.746 139 K HN 0.808 nan 8.250 nan 0.000 0.461 140 Y N 0.478 120.685 120.300 -0.156 0.000 2.353 140 Y HA 0.107 4.657 4.550 0.000 0.000 0.294 140 Y C 2.398 178.252 175.900 -0.076 0.000 1.135 140 Y CA -0.300 57.739 58.100 -0.101 0.000 1.176 140 Y CB -0.406 37.995 38.460 -0.098 0.000 1.124 140 Y HN 0.093 nan 8.280 nan 0.000 0.537 141 c N -0.120 118.527 118.600 0.078 0.000 2.481 141 c HA 0.001 4.571 4.570 -0.000 0.000 0.275 141 c C 1.417 175.500 174.090 -0.012 0.000 1.419 141 c CA 0.471 56.831 56.329 0.052 0.000 1.773 141 c CB -1.067 41.505 42.510 0.104 0.000 1.862 141 c HN 0.624 nan 8.230 nan 0.000 0.530 142 E N -0.504 119.657 120.200 -0.066 0.000 3.562 142 E HA -0.220 4.130 4.350 -0.000 0.000 0.298 142 E C -0.093 176.423 176.600 -0.141 0.000 0.830 142 E CA 0.876 57.218 56.400 -0.095 0.000 1.013 142 E CB -0.510 29.152 29.700 -0.063 0.000 1.510 142 E HN 0.599 nan 8.360 nan 0.000 0.463 143 K N 1.598 121.882 120.400 -0.193 0.000 2.326 143 K HA 0.180 4.500 4.320 -0.000 0.000 0.275 143 K C 0.217 176.419 176.600 -0.664 0.000 1.018 143 K CA 0.364 56.407 56.287 -0.407 0.000 0.962 143 K CB 0.515 32.749 32.500 -0.443 0.000 0.953 143 K HN 0.159 nan 8.250 nan 0.000 0.475 144 E N 1.819 121.650 120.200 -0.614 0.000 2.249 144 E HA 0.349 4.698 4.350 -0.000 0.000 0.280 144 E C -0.860 175.367 176.600 -0.622 0.000 1.016 144 E CA -0.404 55.729 56.400 -0.446 0.000 0.830 144 E CB 0.698 30.285 29.700 -0.187 0.000 1.081 144 E HN 0.192 nan 8.360 nan 0.000 0.395 145 F N 0.492 120.496 119.950 0.089 0.000 2.561 145 F HA 0.150 4.676 4.527 -0.000 0.000 0.313 145 F C 0.304 176.121 175.800 0.030 0.000 1.126 145 F CA -1.176 56.859 58.000 0.058 0.000 0.918 145 F CB 1.653 40.698 39.000 0.075 0.000 1.199 145 F HN 0.259 nan 8.300 nan 0.000 0.444 146 S N 1.621 117.441 115.700 0.199 0.000 2.562 146 S HA 0.023 4.493 4.470 -0.000 0.000 0.281 146 S C 1.242 175.873 174.600 0.051 0.000 1.333 146 S CA -0.278 57.990 58.200 0.113 0.000 1.052 146 S CB 0.277 63.503 63.200 0.044 0.000 0.884 146 S HN 0.821 nan 8.310 nan 0.000 0.506 147 H N 2.356 121.397 119.070 -0.048 0.000 2.557 147 H HA -0.057 4.499 4.556 -0.000 0.000 0.287 147 H C 0.602 175.869 175.328 -0.100 0.000 1.043 147 H CA 1.306 57.283 56.048 -0.118 0.000 1.226 147 H CB -0.607 29.056 29.762 -0.165 0.000 1.361 147 H HN 0.637 nan 8.280 nan 0.000 0.592 148 N N 0.614 119.035 118.700 -0.465 0.000 2.415 148 N HA -0.012 4.728 4.740 -0.000 0.000 0.176 148 N C 1.660 177.073 175.510 -0.161 0.000 1.042 148 N CA 0.648 53.489 53.050 -0.348 0.000 0.902 148 N CB 0.490 38.775 38.487 -0.337 0.000 0.986 148 N HN 0.244 nan 8.380 nan 0.000 0.447 149 V N 0.705 120.553 119.914 -0.110 0.000 3.406 149 V HA 0.041 4.160 4.120 -0.000 0.000 0.263 149 V C 1.247 177.279 176.094 -0.102 0.000 1.172 149 V CA 0.682 62.932 62.300 -0.082 0.000 1.140 149 V CB 0.271 32.070 31.823 -0.039 0.000 0.784 149 V HN -0.048 nan 8.190 nan 0.000 0.467 150 V N 0.534 120.387 119.914 -0.102 0.000 2.894 150 V HA 0.261 4.381 4.120 -0.000 0.000 0.373 150 V C 1.191 177.232 176.094 -0.088 0.000 1.286 150 V CA 0.267 62.495 62.300 -0.119 0.000 1.331 150 V CB 0.436 32.132 31.823 -0.213 0.000 1.415 150 V HN 0.388 nan 8.190 nan 0.000 0.585 151 L N 0.853 122.041 121.223 -0.058 0.000 2.509 151 L HA 0.284 4.624 4.340 -0.000 0.000 0.222 151 L C 1.951 178.824 176.870 0.004 0.000 1.123 151 L CA 0.445 55.279 54.840 -0.010 0.000 0.856 151 L CB 0.101 42.155 42.059 -0.008 0.000 0.985 151 L HN 0.486 nan 8.230 nan 0.000 0.456 152 A N 1.203 124.015 122.820 -0.014 0.000 3.051 152 A HA 0.152 4.472 4.320 -0.000 0.000 0.257 152 A C 0.175 177.763 177.584 0.007 0.000 1.785 152 A CA -0.241 51.795 52.037 -0.002 0.000 1.420 152 A CB -0.932 18.062 19.000 -0.010 0.000 1.063 152 A HN 0.556 nan 8.150 nan 0.000 0.630 153 N N 0.000 118.705 118.700 0.009 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.051 53.050 0.001 0.000 0.885 153 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667