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 2qam_1_H DATA FIRST_RESID 1 DATA SEQUENCE MQVILLDKVA NLGSLGDQVN VKAGYARNFL VPQGKAVPAT KKNIEFFEAR DATA SEQUENCE RAELEAKLAE VLAAANARAE KINALETVTI ASKAGDEGKL FGSIGTRDIA DATA SEQUENCE DAVTAAGVEV AKSEVRLPNG VLRTTGEHEV SFQVHSEVFA KVIVNVVAE 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 0.000 176.308 176.300 0.014 0.000 1.140 1 M CA 0.000 55.310 55.300 0.016 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 Q N 2.579 122.382 119.800 0.006 0.000 2.103 2 Q HA 0.421 4.761 4.340 0.000 0.000 0.193 2 Q C 0.260 176.255 176.000 -0.009 0.000 0.986 2 Q CA 1.568 57.373 55.803 0.003 0.000 0.834 2 Q CB -0.208 28.533 28.738 0.005 0.000 0.915 2 Q HN 1.623 nan 8.270 nan 0.000 0.483 3 V N -0.467 119.438 119.914 -0.015 0.000 3.636 3 V HA -0.232 3.888 4.120 0.000 0.000 0.518 3 V C -0.658 175.417 176.094 -0.032 0.000 0.682 3 V CA -0.323 61.959 62.300 -0.030 0.000 2.073 3 V CB -1.280 30.517 31.823 -0.043 0.000 2.488 3 V HN 0.237 nan 8.190 nan 0.000 0.513 4 I N 5.663 126.211 120.570 -0.036 0.000 2.396 4 I HA 0.531 4.701 4.170 0.000 0.000 0.289 4 I C 0.858 176.949 176.117 -0.045 0.000 1.056 4 I CA -0.170 61.113 61.300 -0.030 0.000 1.365 4 I CB 0.635 38.621 38.000 -0.023 0.000 1.407 4 I HN 0.735 nan 8.210 nan 0.000 0.509 5 L N 5.858 127.059 121.223 -0.037 0.000 2.483 5 L HA -0.026 4.314 4.340 0.000 0.000 0.277 5 L C 0.789 177.632 176.870 -0.044 0.000 1.248 5 L CA 0.329 55.141 54.840 -0.047 0.000 0.825 5 L CB 0.280 42.319 42.059 -0.032 0.000 1.096 5 L HN 0.594 nan 8.230 nan 0.000 0.512 6 L N 0.506 121.698 121.223 -0.053 0.000 3.259 6 L HA 0.311 4.651 4.340 0.000 0.000 0.292 6 L C -0.358 176.489 176.870 -0.038 0.000 1.219 6 L CA 0.514 55.326 54.840 -0.047 0.000 1.035 6 L CB 0.404 42.424 42.059 -0.066 0.000 1.424 6 L HN 0.702 nan 8.230 nan 0.000 0.603 7 D N -2.342 118.039 120.400 -0.032 0.000 4.512 7 D HA 0.102 4.742 4.640 0.000 0.000 0.329 7 D C 0.737 177.033 176.300 -0.006 0.000 1.683 7 D CA -0.316 53.672 54.000 -0.021 0.000 0.980 7 D CB 0.552 41.334 40.800 -0.030 0.000 1.476 7 D HN -0.222 nan 8.370 nan 0.000 0.668 8 K N 0.004 120.406 120.400 0.003 0.000 2.128 8 K HA 0.214 4.534 4.320 0.000 0.000 0.202 8 K C -0.278 176.342 176.600 0.033 0.000 1.050 8 K CA 0.722 57.021 56.287 0.019 0.000 0.966 8 K CB 0.129 32.645 32.500 0.026 0.000 0.759 8 K HN 0.283 nan 8.250 nan 0.000 0.454 9 V N 2.228 122.168 119.914 0.043 0.000 5.791 9 V HA -0.329 3.791 4.120 0.000 0.000 0.239 9 V C 1.133 177.286 176.094 0.098 0.000 0.714 9 V CA 0.594 62.942 62.300 0.080 0.000 0.851 9 V CB -2.496 29.341 31.823 0.023 0.000 0.957 9 V HN 0.617 nan 8.190 nan 0.000 0.419 10 A N 4.269 127.158 122.820 0.114 0.000 2.904 10 A HA -0.363 3.957 4.320 0.000 0.000 0.371 10 A C 1.344 178.975 177.584 0.078 0.000 1.216 10 A CA 2.554 54.648 52.037 0.094 0.000 1.329 10 A CB -0.880 18.184 19.000 0.107 0.000 0.722 10 A HN 1.050 nan 8.150 nan 0.000 0.457 11 N N 0.402 119.153 118.700 0.085 0.000 2.586 11 N HA 0.332 5.072 4.740 0.000 0.000 0.206 11 N C -0.462 175.090 175.510 0.071 0.000 1.377 11 N CA 1.260 54.351 53.050 0.068 0.000 0.871 11 N CB -0.610 37.914 38.487 0.062 0.000 1.107 11 N HN 0.795 nan 8.380 nan 0.000 0.462 12 L N -4.652 116.611 121.223 0.068 0.000 3.390 12 L HA 0.525 4.865 4.340 0.000 0.000 0.223 12 L C -0.577 176.312 176.870 0.031 0.000 0.985 12 L CA -0.896 53.974 54.840 0.050 0.000 1.289 12 L CB 0.453 42.548 42.059 0.060 0.000 1.682 12 L HN -0.126 nan 8.230 nan 0.000 0.675 13 G N 0.021 108.836 108.800 0.024 0.000 2.746 13 G HA2 0.665 4.625 3.960 0.000 0.000 0.297 13 G HA3 0.665 4.625 3.960 0.000 0.000 0.297 13 G C -0.320 174.586 174.900 0.010 0.000 1.426 13 G CA -0.215 44.892 45.100 0.013 0.000 0.989 13 G HN 0.422 nan 8.290 nan 0.000 0.520 14 S N 1.720 117.422 115.700 0.004 0.000 3.004 14 S HA 0.144 4.614 4.470 0.000 0.000 0.244 14 S C 0.679 175.282 174.600 0.005 0.000 0.870 14 S CA -0.323 57.881 58.200 0.007 0.000 1.267 14 S CB 0.328 63.533 63.200 0.009 0.000 1.208 14 S HN 1.159 nan 8.310 nan 0.000 0.624 15 L N 1.525 122.748 121.223 -0.000 0.000 4.111 15 L HA -0.189 4.151 4.340 0.000 0.000 0.428 15 L C 0.368 177.239 176.870 0.003 0.000 1.149 15 L CA 1.744 56.583 54.840 -0.002 0.000 0.981 15 L CB -1.720 40.342 42.059 0.004 0.000 1.914 15 L HN 0.881 nan 8.230 nan 0.000 1.016 16 G N 0.284 109.086 108.800 0.002 0.000 2.194 16 G HA2 0.355 4.315 3.960 0.000 0.000 0.178 16 G HA3 0.355 4.315 3.960 0.000 0.000 0.178 16 G C -1.283 173.624 174.900 0.013 0.000 2.173 16 G CA -0.060 45.047 45.100 0.010 0.000 1.042 16 G HN 0.397 nan 8.290 nan 0.000 0.588 17 D N 0.457 120.861 120.400 0.005 0.000 2.747 17 D HA 0.252 4.892 4.640 0.000 0.000 0.218 17 D C -0.282 176.020 176.300 0.003 0.000 1.230 17 D CA -0.379 53.626 54.000 0.008 0.000 0.774 17 D CB 1.445 42.250 40.800 0.009 0.000 1.667 17 D HN 0.346 nan 8.370 nan 0.000 0.499 18 Q N 0.857 120.661 119.800 0.008 0.000 2.261 18 Q HA 0.625 4.965 4.340 0.000 0.000 0.252 18 Q C -0.500 175.505 176.000 0.007 0.000 0.915 18 Q CA -0.753 55.053 55.803 0.005 0.000 0.915 18 Q CB 1.975 30.720 28.738 0.011 0.000 1.204 18 Q HN 0.399 nan 8.270 nan 0.000 0.421 19 V N -0.362 119.555 119.914 0.005 0.000 2.852 19 V HA 0.297 4.417 4.120 0.000 0.000 0.300 19 V C -0.662 175.443 176.094 0.017 0.000 1.205 19 V CA -1.316 60.992 62.300 0.013 0.000 0.940 19 V CB 1.725 33.557 31.823 0.016 0.000 1.047 19 V HN 0.702 nan 8.190 nan 0.000 0.429 20 N N 1.951 120.665 118.700 0.024 0.000 2.438 20 N HA 0.393 5.133 4.740 0.000 0.000 0.267 20 N C -0.773 174.765 175.510 0.046 0.000 1.222 20 N CA 0.553 53.620 53.050 0.029 0.000 0.930 20 N CB 1.479 39.981 38.487 0.026 0.000 1.083 20 N HN 0.811 nan 8.380 nan 0.000 0.476 21 V N 3.493 123.440 119.914 0.055 0.000 3.078 21 V HA 0.347 4.467 4.120 0.000 0.000 0.311 21 V C -0.722 175.433 176.094 0.102 0.000 1.138 21 V CA -1.041 61.319 62.300 0.100 0.000 1.007 21 V CB 1.915 33.811 31.823 0.121 0.000 1.045 21 V HN 0.569 nan 8.190 nan 0.000 0.432 22 K N 3.240 123.720 120.400 0.133 0.000 2.451 22 K HA 0.285 4.605 4.320 0.000 0.000 0.280 22 K C 1.139 177.812 176.600 0.122 0.000 1.020 22 K CA 0.536 56.886 56.287 0.105 0.000 1.008 22 K CB 0.842 33.392 32.500 0.084 0.000 0.917 22 K HN 0.817 nan 8.250 nan 0.000 0.478 23 A N 3.524 126.391 122.820 0.078 0.000 2.131 23 A HA -0.121 4.199 4.320 0.000 0.000 0.220 23 A C 2.025 179.663 177.584 0.090 0.000 1.158 23 A CA 1.817 53.896 52.037 0.069 0.000 0.665 23 A CB -0.626 18.399 19.000 0.043 0.000 0.795 23 A HN 0.951 nan 8.150 nan 0.000 0.460 24 G N -2.312 106.547 108.800 0.098 0.000 2.464 24 G HA2 -0.135 3.825 3.960 0.000 0.000 0.217 24 G HA3 -0.135 3.825 3.960 0.000 0.000 0.217 24 G C 1.421 176.426 174.900 0.175 0.000 1.138 24 G CA 0.925 46.083 45.100 0.096 0.000 0.793 24 G HN 0.492 nan 8.290 nan 0.000 0.539 25 Y N 1.609 121.933 120.300 0.040 0.000 2.420 25 Y HA 0.490 5.040 4.550 0.000 0.000 0.292 25 Y C 1.653 177.628 175.900 0.124 0.000 1.119 25 Y CA -0.334 57.808 58.100 0.071 0.000 1.229 25 Y CB -0.430 38.062 38.460 0.054 0.000 1.026 25 Y HN 0.236 nan 8.280 nan 0.000 0.554 26 A N -0.188 122.747 122.820 0.193 0.000 2.247 26 A HA 0.551 4.871 4.320 0.000 0.000 0.313 26 A C 0.537 178.172 177.584 0.084 0.000 1.109 26 A CA -0.468 51.614 52.037 0.074 0.000 0.890 26 A CB 0.461 19.475 19.000 0.024 0.000 1.239 26 A HN 0.235 nan 8.150 nan 0.000 0.506 27 R N -0.308 120.216 120.500 0.040 0.000 3.591 27 R HA -0.202 4.138 4.340 0.000 0.000 0.268 27 R C 0.023 176.361 176.300 0.064 0.000 1.102 27 R CA 1.531 57.653 56.100 0.036 0.000 0.732 27 R CB -2.136 28.181 30.300 0.029 0.000 1.117 27 R HN 0.927 nan 8.270 nan 0.000 0.472 28 N N -3.555 115.207 118.700 0.102 0.000 1.939 28 N HA 0.028 4.768 4.740 0.000 0.000 0.265 28 N C 0.177 175.841 175.510 0.257 0.000 1.348 28 N CA 0.485 53.622 53.050 0.146 0.000 0.746 28 N CB 0.460 39.036 38.487 0.149 0.000 1.341 28 N HN 0.110 nan 8.380 nan 0.000 0.582 29 F N 0.295 120.279 119.950 0.057 0.000 1.752 29 F HA 0.346 4.873 4.527 -0.000 0.000 0.241 29 F C 0.126 175.913 175.800 -0.022 0.000 1.241 29 F CA -0.112 57.924 58.000 0.060 0.000 1.308 29 F CB -0.106 39.002 39.000 0.181 0.000 1.944 29 F HN -0.229 nan 8.300 nan 0.000 0.212 30 L N 1.666 122.901 121.223 0.019 0.000 2.651 30 L HA -0.023 4.317 4.340 0.000 0.000 0.236 30 L C 0.112 176.865 176.870 -0.195 0.000 1.173 30 L CA 0.515 55.221 54.840 -0.222 0.000 0.843 30 L CB -0.873 40.977 42.059 -0.348 0.000 0.964 30 L HN 0.111 nan 8.230 nan 0.000 0.454 31 V N -3.545 116.284 119.914 -0.141 0.000 4.504 31 V HA 0.376 4.496 4.120 0.000 0.000 0.298 31 V C -2.184 173.839 176.094 -0.118 0.000 1.446 31 V CA -1.466 60.767 62.300 -0.112 0.000 0.890 31 V CB 0.011 31.797 31.823 -0.062 0.000 1.281 31 V HN -0.195 nan 8.190 nan 0.000 0.461 32 P HA -0.207 nan 4.420 nan 0.000 0.016 32 P C -0.030 177.206 177.300 -0.107 0.000 0.560 32 P CA 1.844 64.903 63.100 -0.068 0.000 1.031 32 P CB -0.508 31.175 31.700 -0.028 0.000 1.898 33 Q N -0.985 118.726 119.800 -0.149 0.000 1.267 33 Q HA 0.177 4.517 4.340 0.000 0.000 0.125 33 Q C 0.488 176.370 176.000 -0.196 0.000 0.717 33 Q CA 0.607 56.290 55.803 -0.199 0.000 0.605 33 Q CB -0.282 28.237 28.738 -0.366 0.000 1.080 33 Q HN 0.311 nan 8.270 nan 0.000 0.319 34 G N 2.023 110.725 108.800 -0.163 0.000 2.502 34 G HA2 -0.210 3.750 3.960 0.000 0.000 0.273 34 G HA3 -0.210 3.750 3.960 0.000 0.000 0.273 34 G C 0.064 174.868 174.900 -0.160 0.000 1.021 34 G CA 0.578 45.597 45.100 -0.136 0.000 1.333 34 G HN 0.085 nan 8.290 nan 0.000 0.508 35 K N -1.078 119.221 120.400 -0.169 0.000 2.613 35 K HA 0.564 4.884 4.320 0.000 0.000 0.209 35 K C 0.621 177.139 176.600 -0.137 0.000 1.556 35 K CA 0.898 57.086 56.287 -0.166 0.000 1.017 35 K CB 0.971 33.324 32.500 -0.246 0.000 1.291 35 K HN 1.756 nan 8.250 nan 0.000 0.629 36 A N 0.119 122.862 122.820 -0.129 0.000 2.483 36 A HA 0.677 4.997 4.320 0.000 0.000 0.294 36 A C -1.780 175.745 177.584 -0.099 0.000 1.077 36 A CA -0.272 51.700 52.037 -0.108 0.000 0.633 36 A CB 1.421 20.350 19.000 -0.118 0.000 1.318 36 A HN -0.003 nan 8.150 nan 0.000 0.455 37 V N 0.281 120.143 119.914 -0.087 0.000 2.882 37 V HA 0.609 4.729 4.120 0.000 0.000 0.295 37 V C -3.030 173.024 176.094 -0.066 0.000 1.273 37 V CA -1.595 60.656 62.300 -0.082 0.000 0.949 37 V CB 2.316 34.077 31.823 -0.104 0.000 1.071 37 V HN 0.746 nan 8.190 nan 0.000 0.432 38 P HA 0.090 nan 4.420 nan 0.000 0.264 38 P C -0.410 176.869 177.300 -0.036 0.000 1.173 38 P CA 0.546 63.623 63.100 -0.039 0.000 0.761 38 P CB 0.478 32.157 31.700 -0.034 0.000 0.794 39 A N 2.580 125.387 122.820 -0.022 0.000 3.056 39 A HA 0.222 4.542 4.320 0.000 0.000 0.274 39 A C 0.915 178.495 177.584 -0.007 0.000 1.661 39 A CA 0.027 52.058 52.037 -0.010 0.000 1.363 39 A CB -1.052 17.948 19.000 0.001 0.000 1.139 39 A HN 0.530 nan 8.150 nan 0.000 0.598 40 T N -1.808 112.736 114.554 -0.016 0.000 3.332 40 T HA 0.320 4.670 4.350 0.000 0.000 0.246 40 T C 0.855 175.547 174.700 -0.013 0.000 0.943 40 T CA -0.131 61.957 62.100 -0.019 0.000 0.922 40 T CB -0.444 68.404 68.868 -0.033 0.000 1.086 40 T HN 0.620 nan 8.240 nan 0.000 0.590 41 K N 0.892 121.302 120.400 0.016 0.000 9.127 41 K HA -0.316 4.004 4.320 0.000 0.000 0.501 41 K C 1.360 178.018 176.600 0.097 0.000 0.371 41 K CA 2.490 58.807 56.287 0.051 0.000 1.951 41 K CB -1.344 31.161 32.500 0.009 0.000 0.721 41 K HN 0.463 nan 8.250 nan 0.000 1.023 42 K N 0.866 121.280 120.400 0.025 0.000 2.442 42 K HA -0.111 4.209 4.320 0.000 0.000 0.200 42 K C 0.614 177.316 176.600 0.171 0.000 1.045 42 K CA 1.501 57.830 56.287 0.070 0.000 0.937 42 K CB -0.310 32.178 32.500 -0.019 0.000 0.757 42 K HN 0.485 nan 8.250 nan 0.000 0.474 43 N N 0.162 118.918 118.700 0.093 0.000 2.177 43 N HA 0.126 4.866 4.740 0.000 0.000 0.218 43 N C 1.100 176.696 175.510 0.142 0.000 1.182 43 N CA 0.316 53.372 53.050 0.010 0.000 0.882 43 N CB 0.533 38.943 38.487 -0.129 0.000 1.052 43 N HN 0.277 nan 8.380 nan 0.000 0.519 44 I N -2.636 118.053 120.570 0.198 0.000 3.121 44 I HA 0.196 4.366 4.170 0.000 0.000 0.274 44 I C 1.332 177.560 176.117 0.185 0.000 1.011 44 I CA -0.238 61.165 61.300 0.173 0.000 1.782 44 I CB 0.367 38.425 38.000 0.096 0.000 1.850 44 I HN -0.301 nan 8.210 nan 0.000 0.382 45 E N 0.468 120.773 120.200 0.175 0.000 2.510 45 E HA -0.023 4.327 4.350 0.000 0.000 0.202 45 E C 0.865 177.678 176.600 0.354 0.000 1.072 45 E CA 1.339 57.857 56.400 0.198 0.000 0.883 45 E CB 0.076 29.874 29.700 0.163 0.000 0.818 45 E HN 0.591 nan 8.360 nan 0.000 0.548 46 F N -2.444 117.553 119.950 0.078 0.000 2.897 46 F HA 0.116 4.643 4.527 0.000 0.000 0.364 46 F C 0.715 176.570 175.800 0.092 0.000 0.940 46 F CA -0.394 57.649 58.000 0.072 0.000 1.106 46 F CB 0.850 39.901 39.000 0.084 0.000 1.034 46 F HN -0.124 nan 8.300 nan 0.000 0.583 47 F N 1.748 121.786 119.950 0.146 0.000 2.925 47 F HA 0.210 4.737 4.527 0.000 0.000 0.302 47 F C 1.741 177.559 175.800 0.030 0.000 1.189 47 F CA -0.103 57.938 58.000 0.068 0.000 1.346 47 F CB 0.035 39.078 39.000 0.072 0.000 0.954 47 F HN -0.041 nan 8.300 nan 0.000 0.506 48 E N -0.465 119.787 120.200 0.087 0.000 2.452 48 E HA 0.083 4.433 4.350 0.000 0.000 0.197 48 E C 1.772 178.353 176.600 -0.031 0.000 1.022 48 E CA 0.820 57.251 56.400 0.052 0.000 0.890 48 E CB -0.371 29.355 29.700 0.043 0.000 0.918 48 E HN 0.314 nan 8.360 nan 0.000 0.496 49 A N 1.590 124.339 122.820 -0.118 0.000 2.019 49 A HA -0.086 4.234 4.320 0.000 0.000 0.219 49 A C 2.151 179.655 177.584 -0.135 0.000 1.164 49 A CA 1.196 53.147 52.037 -0.144 0.000 0.644 49 A CB -0.425 18.453 19.000 -0.203 0.000 0.805 49 A HN 0.059 nan 8.150 nan 0.000 0.449 50 R N -0.032 120.373 120.500 -0.158 0.000 2.127 50 R HA -0.056 4.284 4.340 0.000 0.000 0.238 50 R C 1.908 178.195 176.300 -0.022 0.000 1.134 50 R CA 1.606 57.651 56.100 -0.091 0.000 0.975 50 R CB -0.370 29.928 30.300 -0.003 0.000 0.865 50 R HN 0.630 nan 8.270 nan 0.000 0.447 51 R N -1.256 119.240 120.500 -0.006 0.000 2.300 51 R HA 0.271 4.611 4.340 0.000 0.000 0.199 51 R C 0.768 177.060 176.300 -0.015 0.000 0.920 51 R CA 0.832 56.934 56.100 0.004 0.000 1.046 51 R CB 0.533 30.846 30.300 0.021 0.000 0.984 51 R HN 0.031 nan 8.270 nan 0.000 0.493 52 A N 0.936 123.736 122.820 -0.034 0.000 2.631 52 A HA 0.146 4.466 4.320 0.000 0.000 0.294 52 A C 0.296 177.849 177.584 -0.051 0.000 1.156 52 A CA -0.331 51.682 52.037 -0.040 0.000 0.963 52 A CB 0.169 19.142 19.000 -0.045 0.000 1.202 52 A HN 0.201 nan 8.150 nan 0.000 0.523 53 E N 0.495 120.665 120.200 -0.050 0.000 2.989 53 E HA 0.439 4.789 4.350 0.000 0.000 0.207 53 E C 0.166 176.744 176.600 -0.037 0.000 0.989 53 E CA 0.050 56.418 56.400 -0.053 0.000 1.186 53 E CB -0.042 29.616 29.700 -0.071 0.000 1.141 53 E HN 0.659 nan 8.360 nan 0.000 0.454 54 L N -3.687 117.518 121.223 -0.030 0.000 2.326 54 L HA 0.363 4.703 4.340 0.000 0.000 0.137 54 L C 1.679 178.535 176.870 -0.024 0.000 1.567 54 L CA -0.731 54.095 54.840 -0.023 0.000 0.994 54 L CB -0.192 41.857 42.059 -0.016 0.000 1.862 54 L HN -0.189 nan 8.230 nan 0.000 0.464 55 E N 1.109 121.296 120.200 -0.022 0.000 2.219 55 E HA -0.196 4.154 4.350 0.000 0.000 0.198 55 E C 1.630 178.214 176.600 -0.027 0.000 0.998 55 E CA 1.865 58.250 56.400 -0.024 0.000 0.818 55 E CB 0.063 29.752 29.700 -0.019 0.000 0.741 55 E HN 0.585 nan 8.360 nan 0.000 0.477 56 A N 0.087 122.891 122.820 -0.027 0.000 2.390 56 A HA 0.059 4.379 4.320 0.000 0.000 0.232 56 A C 1.644 179.209 177.584 -0.032 0.000 1.233 56 A CA 0.600 52.619 52.037 -0.029 0.000 0.907 56 A CB 0.342 19.325 19.000 -0.028 0.000 0.967 56 A HN 0.114 nan 8.150 nan 0.000 0.512 57 K N -2.122 118.258 120.400 -0.033 0.000 2.735 57 K HA 0.260 4.580 4.320 0.000 0.000 0.197 57 K C 0.547 177.129 176.600 -0.029 0.000 1.468 57 K CA 0.252 56.519 56.287 -0.034 0.000 1.109 57 K CB -0.375 32.101 32.500 -0.040 0.000 1.732 57 K HN 0.004 nan 8.250 nan 0.000 0.541 58 L N 1.260 122.466 121.223 -0.027 0.000 2.672 58 L HA 0.494 4.834 4.340 0.000 0.000 0.236 58 L C 0.565 177.421 176.870 -0.023 0.000 1.186 58 L CA 0.700 55.527 54.840 -0.022 0.000 0.977 58 L CB 0.068 42.116 42.059 -0.018 0.000 1.203 58 L HN 0.521 nan 8.230 nan 0.000 0.448 59 A N -1.613 121.189 122.820 -0.029 0.000 2.600 59 A HA 0.285 4.605 4.320 0.000 0.000 0.252 59 A C 1.374 178.934 177.584 -0.041 0.000 1.200 59 A CA 0.433 52.447 52.037 -0.038 0.000 0.981 59 A CB 0.241 19.218 19.000 -0.039 0.000 1.207 59 A HN 0.459 nan 8.150 nan 0.000 0.577 60 E N -1.933 118.247 120.200 -0.033 0.000 2.475 60 E HA 0.236 4.586 4.350 0.000 0.000 0.205 60 E C 0.878 177.462 176.600 -0.026 0.000 0.822 60 E CA 0.685 57.066 56.400 -0.032 0.000 1.240 60 E CB -0.021 29.661 29.700 -0.030 0.000 1.222 60 E HN 0.138 nan 8.360 nan 0.000 0.581 61 V N 2.128 122.028 119.914 -0.024 0.000 3.596 61 V HA 0.116 4.236 4.120 0.000 0.000 0.289 61 V C 0.604 176.689 176.094 -0.015 0.000 1.336 61 V CA 0.120 62.409 62.300 -0.019 0.000 1.137 61 V CB -0.274 31.536 31.823 -0.021 0.000 0.966 61 V HN 0.386 nan 8.190 nan 0.000 0.428 62 L N 0.691 121.905 121.223 -0.016 0.000 2.786 62 L HA 0.404 4.744 4.340 0.000 0.000 0.250 62 L C 1.279 178.149 176.870 0.000 0.000 1.151 62 L CA 0.208 55.043 54.840 -0.008 0.000 0.910 62 L CB -2.483 39.569 42.059 -0.010 0.000 1.082 62 L HN 0.161 nan 8.230 nan 0.000 0.433 63 A N -0.233 122.586 122.820 -0.003 0.000 2.581 63 A HA 0.357 4.677 4.320 0.000 0.000 0.257 63 A C 1.184 178.776 177.584 0.013 0.000 1.022 63 A CA 1.011 53.050 52.037 0.003 0.000 0.812 63 A CB -0.355 18.644 19.000 -0.000 0.000 0.918 63 A HN 0.925 nan 8.150 nan 0.000 0.516 64 A N 1.981 124.817 122.820 0.026 0.000 2.665 64 A HA 0.559 4.879 4.320 0.000 0.000 0.166 64 A C 1.135 178.751 177.584 0.053 0.000 1.431 64 A CA 0.790 52.848 52.037 0.034 0.000 1.883 64 A CB -0.689 18.332 19.000 0.035 0.000 1.829 64 A HN 2.223 nan 8.150 nan 0.000 0.825 65 A N 0.394 123.265 122.820 0.085 0.000 2.676 65 A HA 0.485 4.805 4.320 0.000 0.000 0.297 65 A C 0.435 178.124 177.584 0.175 0.000 1.132 65 A CA 0.511 52.623 52.037 0.124 0.000 0.972 65 A CB -0.686 18.389 19.000 0.124 0.000 1.197 65 A HN 0.474 nan 8.150 nan 0.000 0.524 66 N N 0.731 119.486 118.700 0.091 0.000 2.402 66 N HA 0.162 4.902 4.740 0.000 0.000 0.174 66 N C 1.027 176.561 175.510 0.039 0.000 1.027 66 N CA 0.919 53.994 53.050 0.042 0.000 0.891 66 N CB 0.037 38.517 38.487 -0.011 0.000 1.016 66 N HN 0.365 nan 8.380 nan 0.000 0.439 67 A N 1.380 124.228 122.820 0.046 0.000 3.197 67 A HA 0.215 4.535 4.320 0.000 0.000 0.263 67 A C 1.148 178.774 177.584 0.069 0.000 1.524 67 A CA -0.454 51.608 52.037 0.042 0.000 1.176 67 A CB -0.286 18.731 19.000 0.029 0.000 1.096 67 A HN 0.086 nan 8.150 nan 0.000 0.655 68 R N 0.642 121.202 120.500 0.099 0.000 2.070 68 R HA -0.110 4.230 4.340 0.000 0.000 0.227 68 R C 2.356 178.748 176.300 0.154 0.000 1.147 68 R CA 1.451 57.643 56.100 0.154 0.000 0.924 68 R CB -0.995 29.423 30.300 0.196 0.000 0.827 68 R HN 0.550 nan 8.270 nan 0.000 0.431 69 A N 2.497 125.406 122.820 0.148 0.000 1.948 69 A HA -0.218 4.102 4.320 0.000 0.000 0.220 69 A C 2.131 179.771 177.584 0.093 0.000 1.177 69 A CA 1.937 54.063 52.037 0.147 0.000 0.636 69 A CB -0.344 18.743 19.000 0.145 0.000 0.815 69 A HN 0.457 nan 8.150 nan 0.000 0.449 70 E N 0.233 120.473 120.200 0.067 0.000 2.028 70 E HA -0.174 4.176 4.350 0.000 0.000 0.190 70 E C 1.810 178.429 176.600 0.032 0.000 0.984 70 E CA 1.427 57.853 56.400 0.043 0.000 0.800 70 E CB -0.602 29.117 29.700 0.031 0.000 0.758 70 E HN 0.562 nan 8.360 nan 0.000 0.448 71 K N 0.665 121.086 120.400 0.036 0.000 2.152 71 K HA 0.033 4.353 4.320 0.000 0.000 0.206 71 K C 1.046 177.643 176.600 -0.005 0.000 1.048 71 K CA 0.725 57.023 56.287 0.017 0.000 0.933 71 K CB 0.035 32.549 32.500 0.024 0.000 0.721 71 K HN 0.153 nan 8.250 nan 0.000 0.447 72 I N 0.480 121.052 120.570 0.004 0.000 2.420 72 I HA 0.151 4.321 4.170 0.000 0.000 0.282 72 I C -0.729 175.385 176.117 -0.005 0.000 1.019 72 I CA -0.159 61.114 61.300 -0.045 0.000 1.130 72 I CB 0.498 38.406 38.000 -0.154 0.000 1.262 72 I HN 0.414 nan 8.210 nan 0.000 0.454 73 N N 4.419 123.110 118.700 -0.015 0.000 1.939 73 N HA 0.051 4.791 4.740 0.000 0.000 0.256 73 N C -0.259 175.247 175.510 -0.007 0.000 1.436 73 N CA -0.031 53.021 53.050 0.003 0.000 0.819 73 N CB 0.126 38.630 38.487 0.029 0.000 1.258 73 N HN 0.399 nan 8.380 nan 0.000 0.663 74 A N 1.458 124.268 122.820 -0.017 0.000 3.105 74 A HA 0.499 4.819 4.320 0.000 0.000 0.297 74 A C -0.121 177.447 177.584 -0.027 0.000 0.977 74 A CA -0.405 51.622 52.037 -0.016 0.000 1.020 74 A CB 0.024 19.018 19.000 -0.010 0.000 1.098 74 A HN 0.242 nan 8.150 nan 0.000 0.497 75 L N -0.444 120.756 121.223 -0.038 0.000 2.482 75 L HA 0.291 4.631 4.340 0.000 0.000 0.242 75 L C 0.458 177.308 176.870 -0.035 0.000 1.210 75 L CA -0.361 54.451 54.840 -0.047 0.000 0.819 75 L CB 0.752 42.771 42.059 -0.067 0.000 1.203 75 L HN 0.524 nan 8.230 nan 0.000 0.495 76 E N 0.382 120.560 120.200 -0.035 0.000 2.122 76 E HA 0.159 4.509 4.350 0.000 0.000 0.288 76 E C -0.953 175.632 176.600 -0.026 0.000 1.260 76 E CA -0.162 56.222 56.400 -0.027 0.000 1.344 76 E CB -0.121 29.564 29.700 -0.025 0.000 1.337 76 E HN 0.489 nan 8.360 nan 0.000 0.484 77 T N 0.037 114.577 114.554 -0.024 0.000 1.137 77 T HA -0.166 4.184 4.350 0.000 0.000 0.704 77 T C 0.239 174.924 174.700 -0.025 0.000 0.977 77 T CA 0.028 62.116 62.100 -0.021 0.000 3.728 77 T CB -0.565 68.294 68.868 -0.014 0.000 2.113 77 T HN 0.234 nan 8.240 nan 0.000 0.377 78 V N 5.467 125.362 119.914 -0.032 0.000 2.149 78 V HA 0.157 4.277 4.120 0.000 0.000 0.245 78 V C 1.427 177.508 176.094 -0.021 0.000 1.349 78 V CA 0.060 62.339 62.300 -0.035 0.000 1.289 78 V CB -0.524 31.268 31.823 -0.052 0.000 1.401 78 V HN 0.985 nan 8.190 nan 0.000 0.501 79 T N 2.324 116.870 114.554 -0.013 0.000 2.738 79 T HA 0.571 4.921 4.350 0.000 0.000 0.293 79 T C -0.117 174.585 174.700 0.003 0.000 0.913 79 T CA -0.127 61.971 62.100 -0.002 0.000 1.103 79 T CB 0.320 69.187 68.868 -0.002 0.000 0.880 79 T HN 0.389 nan 8.240 nan 0.000 0.526 80 I N 2.490 123.069 120.570 0.015 0.000 2.750 80 I HA 0.357 4.527 4.170 0.000 0.000 0.279 80 I C 0.678 176.818 176.117 0.038 0.000 1.206 80 I CA -1.044 60.270 61.300 0.025 0.000 1.101 80 I CB 0.526 38.543 38.000 0.029 0.000 1.431 80 I HN 0.758 nan 8.210 nan 0.000 0.551 81 A N 2.505 125.341 122.820 0.027 0.000 2.489 81 A HA 0.164 4.484 4.320 0.000 0.000 0.289 81 A C 0.956 178.561 177.584 0.036 0.000 1.216 81 A CA 0.211 52.264 52.037 0.027 0.000 0.883 81 A CB -0.005 19.001 19.000 0.011 0.000 1.110 81 A HN 0.568 nan 8.150 nan 0.000 0.523 82 S N 3.447 119.178 115.700 0.051 0.000 3.227 82 S HA 0.117 4.587 4.470 0.000 0.000 0.249 82 S C 0.495 175.141 174.600 0.077 0.000 1.322 82 S CA -0.135 58.103 58.200 0.064 0.000 1.253 82 S CB -0.926 62.316 63.200 0.069 0.000 1.076 82 S HN 0.768 nan 8.310 nan 0.000 0.471 83 K N -0.314 120.117 120.400 0.052 0.000 1.662 83 K HA -0.222 4.098 4.320 0.000 0.000 0.637 83 K C -0.181 176.439 176.600 0.033 0.000 1.779 83 K CA 1.019 57.323 56.287 0.029 0.000 1.097 83 K CB -1.187 31.373 32.500 0.100 0.000 1.876 83 K HN 0.533 nan 8.250 nan 0.000 0.629 84 A N -1.196 121.592 122.820 -0.053 0.000 2.483 84 A HA 0.768 5.088 4.320 0.000 0.000 0.294 84 A C -0.388 177.096 177.584 -0.168 0.000 1.077 84 A CA 0.548 52.584 52.037 -0.001 0.000 0.633 84 A CB 1.352 20.339 19.000 -0.022 0.000 1.318 84 A HN 1.745 nan 8.150 nan 0.000 0.455 85 G N -0.951 107.862 108.800 0.023 0.000 2.356 85 G HA2 0.526 4.486 3.960 0.000 0.000 0.300 85 G HA3 0.526 4.486 3.960 0.000 0.000 0.300 85 G C -1.581 173.423 174.900 0.173 0.000 1.331 85 G CA 0.287 45.410 45.100 0.038 0.000 0.905 85 G HN 1.651 nan 8.290 nan 0.000 0.587 86 D N 0.035 120.530 120.400 0.158 0.000 3.400 86 D HA -0.097 4.543 4.640 0.000 0.000 0.226 86 D C 0.569 176.911 176.300 0.070 0.000 1.152 86 D CA 2.007 56.076 54.000 0.115 0.000 1.008 86 D CB -0.237 40.642 40.800 0.132 0.000 0.866 86 D HN 1.113 nan 8.370 nan 0.000 0.402 87 E N -0.521 119.705 120.200 0.044 0.000 2.513 87 E HA -0.146 4.204 4.350 0.000 0.000 0.257 87 E C 0.649 177.264 176.600 0.026 0.000 1.098 87 E CA 1.579 57.996 56.400 0.028 0.000 0.752 87 E CB -1.318 28.397 29.700 0.025 0.000 1.324 87 E HN 1.077 nan 8.360 nan 0.000 0.403 88 G N -0.265 108.550 108.800 0.024 0.000 2.392 88 G HA2 -0.333 3.627 3.960 0.000 0.000 0.290 88 G HA3 -0.333 3.627 3.960 0.000 0.000 0.290 88 G C 0.397 175.316 174.900 0.031 0.000 1.032 88 G CA 0.709 45.820 45.100 0.018 0.000 1.269 88 G HN 0.242 nan 8.290 nan 0.000 0.511 89 K N -1.037 119.396 120.400 0.055 0.000 3.690 89 K HA 0.810 5.130 4.320 0.000 0.000 0.291 89 K C -0.326 176.327 176.600 0.088 0.000 0.984 89 K CA -0.529 55.799 56.287 0.067 0.000 1.581 89 K CB 0.593 33.143 32.500 0.083 0.000 3.336 89 K HN 0.341 nan 8.250 nan 0.000 0.998 90 L N 0.137 121.445 121.223 0.141 0.000 2.506 90 L HA 0.262 4.602 4.340 0.000 0.000 0.257 90 L C -0.361 176.696 176.870 0.312 0.000 0.964 90 L CA -0.181 54.762 54.840 0.172 0.000 0.836 90 L CB 1.765 43.880 42.059 0.093 0.000 1.384 90 L HN 0.376 nan 8.230 nan 0.000 0.410 91 F N 0.260 120.211 119.950 0.002 0.000 2.622 91 F HA 0.479 5.006 4.527 0.000 0.000 0.288 91 F C 1.273 177.075 175.800 0.004 0.000 1.120 91 F CA 0.073 58.074 58.000 0.002 0.000 1.423 91 F CB 0.429 39.431 39.000 0.003 0.000 1.127 91 F HN 0.443 nan 8.300 nan 0.000 0.588 92 G N -0.296 108.615 108.800 0.185 0.000 2.420 92 G HA2 0.492 4.452 3.960 0.000 0.000 0.331 92 G HA3 0.492 4.452 3.960 0.000 0.000 0.331 92 G C -0.699 174.241 174.900 0.068 0.000 1.168 92 G CA -0.276 44.885 45.100 0.101 0.000 0.936 92 G HN 0.014 nan 8.290 nan 0.000 0.479 93 S N -0.101 115.626 115.700 0.045 0.000 2.722 93 S HA 0.585 5.055 4.470 0.000 0.000 0.292 93 S C -0.152 174.476 174.600 0.047 0.000 1.135 93 S CA -0.584 57.636 58.200 0.034 0.000 1.003 93 S CB 1.180 64.391 63.200 0.018 0.000 1.067 93 S HN 0.385 nan 8.310 nan 0.000 0.546 94 I N 1.891 122.490 120.570 0.049 0.000 2.359 94 I HA 0.557 4.727 4.170 0.000 0.000 0.294 94 I C 0.769 176.930 176.117 0.073 0.000 0.987 94 I CA 0.051 61.402 61.300 0.085 0.000 1.225 94 I CB 0.647 38.731 38.000 0.140 0.000 1.366 94 I HN 0.781 nan 8.210 nan 0.000 0.466 95 G N 2.978 111.821 108.800 0.071 0.000 3.086 95 G HA2 0.406 4.366 3.960 0.000 0.000 0.282 95 G HA3 0.406 4.366 3.960 0.000 0.000 0.282 95 G C 0.681 175.614 174.900 0.055 0.000 1.343 95 G CA 0.359 45.492 45.100 0.054 0.000 0.895 95 G HN 0.529 nan 8.290 nan 0.000 0.557 96 T N -2.034 112.544 114.554 0.040 0.000 2.904 96 T HA -0.069 4.281 4.350 0.000 0.000 0.267 96 T C 2.076 176.802 174.700 0.043 0.000 1.059 96 T CA 1.517 63.639 62.100 0.036 0.000 1.137 96 T CB -0.087 68.793 68.868 0.021 0.000 0.879 96 T HN 0.411 nan 8.240 nan 0.000 0.467 97 R N 1.618 122.141 120.500 0.039 0.000 2.078 97 R HA -0.114 4.226 4.340 0.000 0.000 0.224 97 R C 2.566 178.893 176.300 0.044 0.000 1.149 97 R CA 2.038 58.162 56.100 0.039 0.000 0.916 97 R CB -0.557 29.761 30.300 0.030 0.000 0.821 97 R HN 0.625 nan 8.270 nan 0.000 0.434 98 D N 0.903 121.327 120.400 0.040 0.000 2.170 98 D HA -0.244 4.396 4.640 0.000 0.000 0.193 98 D C 1.875 178.198 176.300 0.038 0.000 1.004 98 D CA 1.432 55.455 54.000 0.038 0.000 0.860 98 D CB -0.373 40.453 40.800 0.043 0.000 0.931 98 D HN 0.222 nan 8.370 nan 0.000 0.448 99 I N 2.223 122.821 120.570 0.046 0.000 2.036 99 I HA -0.201 3.969 4.170 0.000 0.000 0.231 99 I C 2.561 178.714 176.117 0.060 0.000 1.044 99 I CA 1.383 62.706 61.300 0.037 0.000 1.315 99 I CB -1.684 36.342 38.000 0.043 0.000 1.051 99 I HN 0.120 nan 8.210 nan 0.000 0.391 100 A N -0.253 122.640 122.820 0.123 0.000 2.215 100 A HA -0.131 4.189 4.320 0.000 0.000 0.208 100 A C 1.544 179.192 177.584 0.107 0.000 1.296 100 A CA 1.173 53.339 52.037 0.215 0.000 0.918 100 A CB -0.755 18.458 19.000 0.356 0.000 0.806 100 A HN 0.541 nan 8.150 nan 0.000 0.490 101 D N -0.937 119.491 120.400 0.048 0.000 3.105 101 D HA 0.259 4.899 4.640 0.000 0.000 0.291 101 D C 2.031 178.326 176.300 -0.009 0.000 1.218 101 D CA 0.935 54.948 54.000 0.021 0.000 1.029 101 D CB -0.128 40.688 40.800 0.026 0.000 1.207 101 D HN 0.167 nan 8.370 nan 0.000 0.437 102 A N 0.494 123.309 122.820 -0.009 0.000 2.178 102 A HA -0.041 4.279 4.320 0.000 0.000 0.218 102 A C 1.643 179.199 177.584 -0.047 0.000 1.157 102 A CA 1.356 53.381 52.037 -0.021 0.000 0.689 102 A CB -0.835 18.158 19.000 -0.012 0.000 0.787 102 A HN 0.352 nan 8.150 nan 0.000 0.465 103 V N -1.361 118.511 119.914 -0.069 0.000 3.387 103 V HA 0.180 4.300 4.120 0.000 0.000 0.353 103 V C 0.597 176.597 176.094 -0.155 0.000 1.193 103 V CA 0.658 62.883 62.300 -0.125 0.000 1.379 103 V CB -1.794 29.917 31.823 -0.188 0.000 1.157 103 V HN 0.341 nan 8.190 nan 0.000 0.431 104 T N 0.714 115.208 114.554 -0.100 0.000 2.744 104 T HA 0.726 5.076 4.350 0.000 0.000 0.291 104 T C 0.921 175.576 174.700 -0.075 0.000 0.957 104 T CA 0.282 62.328 62.100 -0.090 0.000 1.002 104 T CB 1.339 70.173 68.868 -0.057 0.000 0.919 104 T HN 0.714 nan 8.240 nan 0.000 0.468 105 A N 4.842 127.614 122.820 -0.080 0.000 2.961 105 A HA 0.605 4.925 4.320 0.000 0.000 0.170 105 A C 1.447 179.006 177.584 -0.043 0.000 1.374 105 A CA 0.479 52.480 52.037 -0.061 0.000 0.794 105 A CB -1.096 17.868 19.000 -0.061 0.000 1.008 105 A HN 1.233 nan 8.150 nan 0.000 0.519 106 A N -1.121 121.677 122.820 -0.036 0.000 2.807 106 A HA 0.476 4.796 4.320 0.000 0.000 0.307 106 A C 1.335 178.904 177.584 -0.024 0.000 1.532 106 A CA 0.490 52.511 52.037 -0.026 0.000 1.215 106 A CB -1.523 17.464 19.000 -0.022 0.000 1.127 106 A HN 2.380 nan 8.150 nan 0.000 0.543 107 G N 1.737 110.523 108.800 -0.023 0.000 2.256 107 G HA2 -0.284 3.676 3.960 0.000 0.000 0.279 107 G HA3 -0.284 3.676 3.960 0.000 0.000 0.279 107 G C 0.606 175.493 174.900 -0.021 0.000 0.998 107 G CA 0.735 45.823 45.100 -0.019 0.000 0.720 107 G HN 1.122 nan 8.290 nan 0.000 0.521 108 V N -1.059 118.838 119.914 -0.029 0.000 3.893 108 V HA 0.421 4.541 4.120 0.000 0.000 0.284 108 V C 0.763 176.840 176.094 -0.029 0.000 1.040 108 V CA 0.364 62.646 62.300 -0.030 0.000 1.050 108 V CB 0.644 32.440 31.823 -0.045 0.000 1.209 108 V HN 0.466 nan 8.190 nan 0.000 0.457 109 E N -0.507 119.678 120.200 -0.025 0.000 2.290 109 E HA 0.596 4.946 4.350 0.000 0.000 0.274 109 E C -1.734 174.863 176.600 -0.005 0.000 0.889 109 E CA -0.563 55.829 56.400 -0.013 0.000 0.760 109 E CB 2.339 32.039 29.700 -0.000 0.000 1.206 109 E HN 0.533 nan 8.360 nan 0.000 0.419 110 V N -0.354 119.563 119.914 0.005 0.000 2.588 110 V HA 0.803 4.923 4.120 0.000 0.000 0.304 110 V C 0.070 176.241 176.094 0.129 0.000 1.042 110 V CA -1.206 61.133 62.300 0.064 0.000 0.877 110 V CB 1.493 33.282 31.823 -0.056 0.000 0.996 110 V HN 0.778 nan 8.190 nan 0.000 0.425 111 A N 3.553 126.473 122.820 0.167 0.000 2.450 111 A HA 0.464 4.784 4.320 0.000 0.000 0.255 111 A C 1.118 178.784 177.584 0.135 0.000 1.096 111 A CA -0.046 52.057 52.037 0.110 0.000 0.778 111 A CB 0.328 19.363 19.000 0.059 0.000 1.031 111 A HN 1.197 nan 8.150 nan 0.000 0.494 112 K N 1.197 121.649 120.400 0.086 0.000 2.555 112 K HA -0.002 4.318 4.320 0.000 0.000 0.193 112 K C 0.716 177.330 176.600 0.024 0.000 1.032 112 K CA 1.548 57.880 56.287 0.076 0.000 1.004 112 K CB -0.016 32.515 32.500 0.052 0.000 0.804 112 K HN 0.337 nan 8.250 nan 0.000 0.496 113 S N 1.525 117.223 115.700 -0.004 0.000 2.754 113 S HA 0.044 4.514 4.470 0.000 0.000 0.223 113 S C -0.344 174.184 174.600 -0.119 0.000 0.951 113 S CA -0.101 58.072 58.200 -0.045 0.000 0.954 113 S CB -0.236 62.940 63.200 -0.039 0.000 0.780 113 S HN 0.322 nan 8.310 nan 0.000 0.509 114 E N 1.965 122.049 120.200 -0.194 0.000 3.568 114 E HA 0.282 4.632 4.350 0.000 0.000 0.213 114 E C -0.518 175.793 176.600 -0.481 0.000 1.197 114 E CA -0.327 55.782 56.400 -0.486 0.000 1.126 114 E CB 0.696 29.788 29.700 -1.014 0.000 1.285 114 E HN 0.281 nan 8.360 nan 0.000 0.418 115 V N -1.224 118.566 119.914 -0.206 0.000 2.815 115 V HA 0.673 4.793 4.120 0.000 0.000 0.314 115 V C -0.082 175.960 176.094 -0.086 0.000 1.064 115 V CA -1.368 60.873 62.300 -0.098 0.000 0.952 115 V CB 2.527 34.339 31.823 -0.019 0.000 1.020 115 V HN 0.306 nan 8.190 nan 0.000 0.439 116 R N 3.032 123.494 120.500 -0.064 0.000 2.477 116 R HA 0.767 5.107 4.340 0.000 0.000 0.285 116 R C -1.665 174.607 176.300 -0.046 0.000 1.415 116 R CA -0.254 55.793 56.100 -0.088 0.000 1.446 116 R CB 0.320 30.527 30.300 -0.155 0.000 1.110 116 R HN 0.917 nan 8.270 nan 0.000 0.590 117 L N 5.107 126.317 121.223 -0.022 0.000 2.596 117 L HA 0.414 4.754 4.340 0.000 0.000 0.265 117 L C -1.721 175.149 176.870 -0.000 0.000 0.962 117 L CA -1.779 53.067 54.840 0.011 0.000 0.891 117 L CB 2.135 44.229 42.059 0.058 0.000 1.248 117 L HN 0.429 nan 8.230 nan 0.000 0.410 118 P HA -0.149 nan 4.420 nan 0.000 0.208 118 P C -0.042 177.256 177.300 -0.003 0.000 1.180 118 P CA 1.446 64.541 63.100 -0.009 0.000 0.935 118 P CB 0.102 31.795 31.700 -0.011 0.000 0.785 119 N N -1.060 117.639 118.700 -0.001 0.000 2.669 119 N HA 0.398 5.138 4.740 0.000 0.000 0.306 119 N C 0.244 175.756 175.510 0.004 0.000 1.352 119 N CA -0.560 52.489 53.050 -0.002 0.000 0.886 119 N CB -0.714 37.769 38.487 -0.007 0.000 1.107 119 N HN 0.081 nan 8.380 nan 0.000 0.534 120 G N -0.814 107.985 108.800 -0.001 0.000 2.332 120 G HA2 0.437 4.397 3.960 0.000 0.000 0.310 120 G HA3 0.437 4.397 3.960 0.000 0.000 0.310 120 G C -0.527 174.363 174.900 -0.016 0.000 1.123 120 G CA -0.738 44.363 45.100 0.001 0.000 0.873 120 G HN 0.391 nan 8.290 nan 0.000 0.460 121 V N 4.221 124.124 119.914 -0.019 0.000 2.416 121 V HA -0.037 4.083 4.120 0.000 0.000 0.260 121 V C 0.784 176.827 176.094 -0.086 0.000 1.018 121 V CA -0.387 61.853 62.300 -0.100 0.000 1.120 121 V CB -1.104 30.613 31.823 -0.176 0.000 1.081 121 V HN 0.460 nan 8.190 nan 0.000 0.474 122 L N 4.896 126.075 121.223 -0.075 0.000 2.503 122 L HA 0.090 4.430 4.340 0.000 0.000 0.287 122 L C 1.223 178.059 176.870 -0.056 0.000 1.252 122 L CA 0.673 55.483 54.840 -0.051 0.000 0.835 122 L CB -0.132 41.901 42.059 -0.043 0.000 1.099 122 L HN 0.514 nan 8.230 nan 0.000 0.516 123 R N 1.188 121.671 120.500 -0.029 0.000 2.351 123 R HA 0.208 4.548 4.340 0.000 0.000 0.318 123 R C -0.188 176.101 176.300 -0.017 0.000 1.055 123 R CA 0.200 56.292 56.100 -0.014 0.000 0.968 123 R CB 0.169 30.474 30.300 0.009 0.000 0.974 123 R HN 0.800 nan 8.270 nan 0.000 0.439 124 T N -0.393 114.146 114.554 -0.025 0.000 2.812 124 T HA 0.229 4.579 4.350 0.000 0.000 0.137 124 T C 0.533 175.229 174.700 -0.007 0.000 0.815 124 T CA 0.058 62.145 62.100 -0.022 0.000 0.763 124 T CB 0.881 69.721 68.868 -0.046 0.000 2.198 124 T HN 0.548 nan 8.240 nan 0.000 0.333 125 T N -0.515 114.032 114.554 -0.011 0.000 5.075 125 T HA 0.112 4.462 4.350 0.000 0.000 0.268 125 T C 0.781 175.491 174.700 0.017 0.000 2.128 125 T CA 0.276 62.383 62.100 0.010 0.000 3.428 125 T CB -1.361 67.514 68.868 0.012 0.000 0.464 125 T HN 0.716 nan 8.240 nan 0.000 0.786 126 G N 1.055 109.858 108.800 0.006 0.000 2.785 126 G HA2 0.323 4.283 3.960 0.000 0.000 0.256 126 G HA3 0.323 4.283 3.960 0.000 0.000 0.256 126 G C -0.167 174.754 174.900 0.035 0.000 1.248 126 G CA -0.104 45.004 45.100 0.014 0.000 0.914 126 G HN 0.555 nan 8.290 nan 0.000 0.580 127 E N -0.225 119.999 120.200 0.039 0.000 2.868 127 E HA -0.151 4.199 4.350 0.000 0.000 0.246 127 E C -0.555 176.112 176.600 0.111 0.000 0.962 127 E CA 0.201 56.639 56.400 0.062 0.000 0.955 127 E CB 0.048 29.773 29.700 0.042 0.000 0.903 127 E HN 0.461 nan 8.360 nan 0.000 0.524 128 H N 5.010 124.082 119.070 0.005 0.000 2.691 128 H HA 0.180 4.736 4.556 0.000 0.000 0.281 128 H C -0.864 174.468 175.328 0.007 0.000 1.121 128 H CA -0.733 55.319 56.048 0.006 0.000 1.254 128 H CB 0.260 30.028 29.762 0.009 0.000 1.390 128 H HN 0.531 nan 8.280 nan 0.000 0.491 129 E N 4.882 125.223 120.200 0.234 0.000 1.842 129 E HA 0.101 4.451 4.350 0.000 0.000 0.278 129 E C -0.321 176.291 176.600 0.020 0.000 1.171 129 E CA -0.273 56.174 56.400 0.078 0.000 1.127 129 E CB 0.064 29.802 29.700 0.063 0.000 1.100 129 E HN 0.339 nan 8.360 nan 0.000 0.456 130 V N 2.135 121.943 119.914 -0.177 0.000 2.267 130 V HA 0.120 4.240 4.120 0.000 0.000 0.254 130 V C 0.463 176.519 176.094 -0.063 0.000 1.144 130 V CA -0.715 61.455 62.300 -0.216 0.000 0.992 130 V CB 0.546 32.085 31.823 -0.474 0.000 1.199 130 V HN 0.304 nan 8.190 nan 0.000 0.493 131 S N 3.730 119.416 115.700 -0.023 0.000 2.562 131 S HA 0.333 4.803 4.470 0.000 0.000 0.281 131 S C -0.159 174.489 174.600 0.081 0.000 1.333 131 S CA -0.170 58.038 58.200 0.013 0.000 1.052 131 S CB 0.368 63.528 63.200 -0.067 0.000 0.884 131 S HN 0.652 nan 8.310 nan 0.000 0.506 132 F N 4.213 124.154 119.950 -0.014 0.000 2.605 132 F HA 0.175 4.702 4.527 0.000 0.000 0.352 132 F C 0.774 176.617 175.800 0.072 0.000 1.236 132 F CA -0.577 57.431 58.000 0.014 0.000 1.267 132 F CB -0.025 38.986 39.000 0.018 0.000 1.632 132 F HN 0.435 nan 8.300 nan 0.000 0.639 133 Q N 5.303 124.992 119.800 -0.185 0.000 2.359 133 Q HA 0.069 4.409 4.340 0.000 0.000 0.249 133 Q C 0.329 176.160 176.000 -0.282 0.000 1.181 133 Q CA 0.186 55.935 55.803 -0.090 0.000 0.897 133 Q CB 0.848 29.545 28.738 -0.068 0.000 1.424 133 Q HN 0.708 nan 8.270 nan 0.000 0.478 134 V N 4.784 124.529 119.914 -0.281 0.000 2.693 134 V HA 0.108 4.228 4.120 0.000 0.000 0.223 134 V C 0.412 176.431 176.094 -0.123 0.000 1.131 134 V CA 0.620 62.715 62.300 -0.341 0.000 1.177 134 V CB -0.249 31.386 31.823 -0.314 0.000 0.852 134 V HN 0.905 nan 8.190 nan 0.000 0.507 135 H N -0.055 118.973 119.070 -0.069 0.000 2.671 135 H HA 0.257 4.813 4.556 0.000 0.000 0.372 135 H C 1.611 176.895 175.328 -0.073 0.000 1.227 135 H CA 0.566 56.573 56.048 -0.069 0.000 1.426 135 H CB 1.244 30.957 29.762 -0.083 0.000 1.480 135 H HN 0.516 nan 8.280 nan 0.000 0.611 136 S N 1.105 116.881 115.700 0.127 0.000 2.531 136 S HA -0.327 4.143 4.470 0.000 0.000 0.235 136 S C 1.801 176.337 174.600 -0.106 0.000 1.061 136 S CA 1.982 60.203 58.200 0.034 0.000 1.250 136 S CB -0.437 62.764 63.200 0.001 0.000 1.183 136 S HN 0.867 nan 8.310 nan 0.000 0.413 137 E N 1.128 121.181 120.200 -0.245 0.000 2.435 137 E HA 0.005 4.355 4.350 0.000 0.000 0.195 137 E C 0.133 176.212 176.600 -0.869 0.000 1.029 137 E CA 0.321 56.421 56.400 -0.500 0.000 0.865 137 E CB -0.127 29.411 29.700 -0.270 0.000 0.833 137 E HN 0.324 nan 8.360 nan 0.000 0.510 138 V N 2.030 121.618 119.914 -0.542 0.000 2.184 138 V HA 0.344 4.464 4.120 0.000 0.000 0.262 138 V C -0.677 175.288 176.094 -0.215 0.000 1.209 138 V CA -0.928 61.146 62.300 -0.378 0.000 1.070 138 V CB -1.613 30.123 31.823 -0.145 0.000 1.244 138 V HN 0.172 nan 8.190 nan 0.000 0.477 139 F N 0.898 120.876 119.950 0.048 0.000 2.525 139 F HA 1.031 5.558 4.527 -0.000 0.000 0.346 139 F C 0.390 176.236 175.800 0.075 0.000 1.072 139 F CA -1.713 56.303 58.000 0.026 0.000 1.033 139 F CB 0.703 39.696 39.000 -0.013 0.000 1.324 139 F HN 0.382 nan 8.300 nan 0.000 0.491 140 A N 0.160 123.227 122.820 0.413 0.000 2.470 140 A HA 0.950 5.270 4.320 0.000 0.000 0.271 140 A C -1.471 176.260 177.584 0.245 0.000 1.269 140 A CA -1.017 51.222 52.037 0.336 0.000 0.828 140 A CB 1.392 20.631 19.000 0.398 0.000 1.374 140 A HN 0.697 nan 8.150 nan 0.000 0.454 141 K N -0.757 119.749 120.400 0.178 0.000 2.513 141 K HA 0.680 5.000 4.320 0.000 0.000 0.251 141 K C -1.059 175.581 176.600 0.067 0.000 0.939 141 K CA -0.346 56.000 56.287 0.099 0.000 0.793 141 K CB 2.017 34.550 32.500 0.056 0.000 1.241 141 K HN 0.533 nan 8.250 nan 0.000 0.431 142 V N 1.295 121.232 119.914 0.038 0.000 3.105 142 V HA 0.647 4.767 4.120 0.000 0.000 0.311 142 V C -0.747 175.317 176.094 -0.049 0.000 1.287 142 V CA -1.020 61.272 62.300 -0.013 0.000 1.066 142 V CB 1.628 33.432 31.823 -0.031 0.000 1.105 142 V HN 0.773 nan 8.190 nan 0.000 0.462 143 I N -1.615 118.914 120.570 -0.069 0.000 3.264 143 I HA 0.951 5.121 4.170 0.000 0.000 0.315 143 I C -0.966 175.089 176.117 -0.103 0.000 1.154 143 I CA -1.086 60.161 61.300 -0.088 0.000 0.962 143 I CB 2.072 40.052 38.000 -0.034 0.000 1.265 143 I HN 0.282 nan 8.210 nan 0.000 0.463 144 V N 1.432 121.297 119.914 -0.082 0.000 2.888 144 V HA 0.470 4.590 4.120 0.000 0.000 0.309 144 V C -1.195 174.926 176.094 0.045 0.000 1.114 144 V CA -0.579 61.704 62.300 -0.027 0.000 0.940 144 V CB 2.133 33.934 31.823 -0.035 0.000 1.021 144 V HN 0.831 nan 8.190 nan 0.000 0.426 145 N N 2.143 120.865 118.700 0.037 0.000 3.012 145 N HA 0.414 5.154 4.740 0.000 0.000 0.270 145 N C -0.587 174.948 175.510 0.043 0.000 1.469 145 N CA -0.222 52.852 53.050 0.039 0.000 0.928 145 N CB 1.324 39.823 38.487 0.019 0.000 1.219 145 N HN 0.426 nan 8.380 nan 0.000 0.492 146 V N 0.770 120.722 119.914 0.064 0.000 2.811 146 V HA 0.300 4.420 4.120 0.000 0.000 0.302 146 V C 1.066 177.179 176.094 0.032 0.000 1.063 146 V CA 0.040 62.372 62.300 0.053 0.000 1.088 146 V CB 0.834 32.696 31.823 0.066 0.000 0.982 146 V HN 0.386 nan 8.190 nan 0.000 0.485 147 V N 0.613 120.540 119.914 0.022 0.000 6.343 147 V HA 0.866 4.986 4.120 0.000 0.000 0.061 147 V C 0.043 176.135 176.094 -0.004 0.000 0.815 147 V CA 0.207 62.512 62.300 0.008 0.000 1.064 147 V CB 0.232 32.056 31.823 0.001 0.000 1.936 147 V HN 1.080 nan 8.190 nan 0.000 0.577 148 A N 0.527 123.334 122.820 -0.021 0.000 4.238 148 A HA 0.977 5.297 4.320 0.000 0.000 0.196 148 A C -0.866 176.682 177.584 -0.060 0.000 0.732 148 A CA 0.363 52.367 52.037 -0.054 0.000 0.721 148 A CB 1.010 19.967 19.000 -0.072 0.000 1.642 148 A HN 1.145 nan 8.150 nan 0.000 0.861 149 E N 0.000 120.147 120.200 -0.088 0.000 2.725 149 E HA 0.000 4.350 4.350 0.000 0.000 0.291 149 E CA 0.000 56.355 56.400 -0.074 0.000 0.976 149 E CB 0.000 29.642 29.700 -0.096 0.000 0.812 149 E HN 0.000 nan 8.360 nan 0.000 0.440