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 3ld3_1_A DATA FIRST_RESID 5 DATA SEQUENCE DIGSGSNAPE EVNVVIEVSQ DSHPVKYEFD EKNGALWVDR FLPTAMYYPC DATA SEQUENCE NYGFIPNTIA GDGDPVDVLV LARFPVMPGA VICVRPVGVL MMNDEKGEDA DATA SEQUENCE KVLAVPATKV DQYYGNIVNY SDLPSSFLDS ISHFFSFYKK LEKDKFVSVG DATA SEQUENCE CWQDAASAKE LIRSAIIAAK K 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.283 176.300 -0.029 0.000 2.045 5 D CA 0.000 53.990 54.000 -0.017 0.000 0.868 5 D CB 0.000 40.790 40.800 -0.017 0.000 0.688 6 I N 1.483 122.027 120.570 -0.043 0.000 2.252 6 I HA 0.176 4.347 4.170 0.001 0.000 0.245 6 I C 1.528 177.614 176.117 -0.052 0.000 1.102 6 I CA 1.399 62.662 61.300 -0.062 0.000 1.385 6 I CB -0.460 37.479 38.000 -0.102 0.000 1.064 6 I HN 0.335 nan 8.210 nan 0.000 0.414 7 G N 0.493 109.269 108.800 -0.040 0.000 2.829 7 G HA2 -0.257 3.704 3.960 0.001 0.000 0.628 7 G HA3 -0.257 3.704 3.960 0.001 0.000 0.628 7 G C 0.576 175.453 174.900 -0.038 0.000 1.412 7 G CA -0.024 45.060 45.100 -0.027 0.000 0.864 7 G HN 0.380 nan 8.290 nan 0.000 0.544 8 S N -0.404 115.281 115.700 -0.025 0.000 2.527 8 S HA 0.506 4.976 4.470 0.001 0.000 0.222 8 S C 1.511 176.092 174.600 -0.032 0.000 0.985 8 S CA 1.040 59.223 58.200 -0.028 0.000 0.921 8 S CB 0.272 63.466 63.200 -0.010 0.000 0.772 8 S HN 2.763 nan 8.310 nan 0.000 0.529 9 G N 1.022 109.805 108.800 -0.028 0.000 2.841 9 G HA2 0.077 4.038 3.960 0.001 0.000 0.684 9 G HA3 0.077 4.038 3.960 0.001 0.000 0.684 9 G C 0.261 175.152 174.900 -0.016 0.000 1.273 9 G CA -0.233 44.852 45.100 -0.025 0.000 0.811 9 G HN 0.679 nan 8.290 nan 0.000 0.631 10 S N 0.519 116.211 115.700 -0.014 0.000 2.419 10 S HA -0.099 4.372 4.470 0.001 0.000 0.233 10 S C 1.482 176.078 174.600 -0.006 0.000 1.016 10 S CA 1.708 59.903 58.200 -0.009 0.000 0.974 10 S CB 0.025 63.220 63.200 -0.008 0.000 0.786 10 S HN 0.834 nan 8.310 nan 0.000 0.492 11 N N 1.752 120.449 118.700 -0.006 0.000 2.279 11 N HA 0.434 5.175 4.740 0.001 0.000 0.226 11 N C -0.069 175.441 175.510 -0.001 0.000 1.126 11 N CA 0.118 53.167 53.050 -0.002 0.000 0.846 11 N CB 0.226 38.712 38.487 -0.001 0.000 1.050 11 N HN 0.555 nan 8.380 nan 0.000 0.502 12 A N 0.923 123.741 122.820 -0.003 0.000 2.462 12 A HA 0.267 4.587 4.320 0.001 0.000 0.243 12 A C -1.256 176.329 177.584 0.003 0.000 1.076 12 A CA -0.721 51.315 52.037 -0.001 0.000 0.773 12 A CB 0.192 19.189 19.000 -0.004 0.000 1.010 12 A HN 0.286 nan 8.150 nan 0.000 0.493 13 P HA 0.067 nan 4.420 nan 0.000 0.261 13 P C 0.477 177.784 177.300 0.011 0.000 1.268 13 P CA 0.211 63.316 63.100 0.008 0.000 0.833 13 P CB 0.567 32.275 31.700 0.012 0.000 1.231 14 E N 1.020 121.226 120.200 0.010 0.000 2.072 14 E HA -0.055 4.296 4.350 0.001 0.000 0.191 14 E C 0.355 176.962 176.600 0.012 0.000 0.985 14 E CA 1.112 57.520 56.400 0.013 0.000 0.801 14 E CB 0.106 29.813 29.700 0.011 0.000 0.750 14 E HN 0.534 nan 8.360 nan 0.000 0.452 15 E N -0.143 120.060 120.200 0.006 0.000 2.272 15 E HA 0.414 4.764 4.350 0.001 0.000 0.269 15 E C -0.913 175.683 176.600 -0.007 0.000 0.877 15 E CA -0.619 55.781 56.400 0.001 0.000 0.755 15 E CB 2.941 32.642 29.700 0.001 0.000 1.192 15 E HN -0.088 nan 8.360 nan 0.000 0.422 16 V N -0.356 119.549 119.914 -0.015 0.000 3.078 16 V HA 0.585 4.705 4.120 0.001 0.000 0.311 16 V C -0.794 175.272 176.094 -0.046 0.000 1.138 16 V CA -1.191 61.092 62.300 -0.027 0.000 1.007 16 V CB 2.083 33.892 31.823 -0.024 0.000 1.045 16 V HN 0.513 nan 8.190 nan 0.000 0.432 17 N N 1.150 119.811 118.700 -0.065 0.000 2.499 17 N HA 0.649 5.389 4.740 0.001 0.000 0.281 17 N C -0.788 174.632 175.510 -0.149 0.000 1.098 17 N CA -0.200 52.791 53.050 -0.100 0.000 0.979 17 N CB 1.782 40.204 38.487 -0.108 0.000 1.121 17 N HN 0.687 nan 8.380 nan 0.000 0.466 18 V N 1.951 121.761 119.914 -0.174 0.000 2.531 18 V HA 0.273 4.393 4.120 0.001 0.000 0.301 18 V C -0.056 175.855 176.094 -0.306 0.000 1.034 18 V CA -0.908 61.245 62.300 -0.245 0.000 0.865 18 V CB 2.084 33.813 31.823 -0.155 0.000 0.995 18 V HN 0.297 nan 8.190 nan 0.000 0.424 19 V N 6.015 125.602 119.914 -0.546 0.000 2.408 19 V HA 0.317 4.437 4.120 0.001 0.000 0.267 19 V C 0.270 176.210 176.094 -0.257 0.000 1.047 19 V CA -0.416 61.586 62.300 -0.497 0.000 0.937 19 V CB 1.101 32.402 31.823 -0.871 0.000 0.999 19 V HN 0.555 nan 8.190 nan 0.000 0.472 20 I N 4.890 125.423 120.570 -0.062 0.000 2.496 20 I HA 0.189 4.360 4.170 0.001 0.000 0.285 20 I C 1.226 177.459 176.117 0.193 0.000 1.080 20 I CA 0.524 61.851 61.300 0.045 0.000 1.404 20 I CB 0.762 38.786 38.000 0.040 0.000 1.403 20 I HN 0.753 nan 8.210 nan 0.000 0.539 21 E N 3.839 124.162 120.200 0.205 0.000 2.290 21 E HA 0.158 4.508 4.350 0.001 0.000 0.199 21 E C -0.462 176.257 176.600 0.198 0.000 0.912 21 E CA 0.437 56.983 56.400 0.243 0.000 0.924 21 E CB 0.880 30.765 29.700 0.309 0.000 0.901 21 E HN 0.390 nan 8.360 nan 0.000 0.487 22 V N 1.506 121.508 119.914 0.146 0.000 2.638 22 V HA 0.238 4.359 4.120 0.001 0.000 0.306 22 V C -0.346 175.803 176.094 0.092 0.000 1.052 22 V CA -0.832 61.524 62.300 0.093 0.000 0.885 22 V CB 1.953 33.643 31.823 -0.222 0.000 0.999 22 V HN 0.018 nan 8.190 nan 0.000 0.424 23 S N 2.912 118.683 115.700 0.119 0.000 2.580 23 S HA 0.244 4.715 4.470 0.001 0.000 0.274 23 S C 0.005 174.682 174.600 0.129 0.000 1.329 23 S CA -0.279 57.987 58.200 0.109 0.000 1.036 23 S CB 0.832 64.088 63.200 0.094 0.000 0.919 23 S HN 0.805 nan 8.310 nan 0.000 0.515 24 Q N 1.128 121.005 119.800 0.128 0.000 2.315 24 Q HA -0.055 4.285 4.340 0.001 0.000 0.289 24 Q C -0.535 175.535 176.000 0.118 0.000 1.044 24 Q CA 0.496 56.389 55.803 0.149 0.000 0.920 24 Q CB 0.115 28.927 28.738 0.124 0.000 1.214 24 Q HN 0.633 nan 8.270 nan 0.000 0.392 25 D N 1.115 121.614 120.400 0.164 0.000 2.945 25 D HA -0.161 4.479 4.640 0.001 0.000 0.225 25 D C -0.571 175.653 176.300 -0.126 0.000 1.158 25 D CA 1.371 55.338 54.000 -0.055 0.000 0.805 25 D CB -1.589 39.146 40.800 -0.108 0.000 1.098 25 D HN 0.568 nan 8.370 nan 0.000 0.426 26 S N -0.819 114.897 115.700 0.027 0.000 2.707 26 S HA 0.416 4.887 4.470 0.001 0.000 0.276 26 S C 0.410 175.015 174.600 0.010 0.000 1.179 26 S CA -0.793 57.396 58.200 -0.019 0.000 0.992 26 S CB 1.525 64.787 63.200 0.102 0.000 1.030 26 S HN 0.146 nan 8.310 nan 0.000 0.554 27 H N 1.838 120.982 119.070 0.124 0.000 2.852 27 H HA 0.197 4.753 4.556 0.000 0.000 0.362 27 H C -1.881 173.557 175.328 0.183 0.000 1.122 27 H CA -1.182 54.954 56.048 0.147 0.000 1.419 27 H CB -0.160 29.684 29.762 0.137 0.000 1.401 27 H HN 0.513 nan 8.280 nan 0.000 0.609 28 P HA 0.024 nan 4.420 nan 0.000 0.228 28 P C -0.505 176.891 177.300 0.161 0.000 1.748 28 P CA -0.022 63.257 63.100 0.297 0.000 0.909 28 P CB -0.458 31.421 31.700 0.300 0.000 1.882 29 V N 1.597 121.513 119.914 0.004 0.000 2.368 29 V HA 0.177 4.297 4.120 0.001 0.000 0.266 29 V C 0.923 176.738 176.094 -0.466 0.000 1.045 29 V CA -0.357 61.679 62.300 -0.440 0.000 0.899 29 V CB 1.250 32.694 31.823 -0.632 0.000 1.006 29 V HN 0.172 nan 8.190 nan 0.000 0.470 30 K N 5.482 125.650 120.400 -0.388 0.000 2.257 30 K HA 0.326 4.646 4.320 0.001 0.000 0.270 30 K C -1.030 175.419 176.600 -0.251 0.000 1.098 30 K CA -0.416 55.767 56.287 -0.174 0.000 0.943 30 K CB 0.233 32.765 32.500 0.052 0.000 1.316 30 K HN 0.588 nan 8.250 nan 0.000 0.447 31 Y N 1.663 121.931 120.300 -0.054 0.000 2.300 31 Y HA 0.199 4.750 4.550 0.000 0.000 0.328 31 Y C 0.355 176.249 175.900 -0.011 0.000 1.270 31 Y CA -0.070 57.991 58.100 -0.064 0.000 1.352 31 Y CB 0.922 39.309 38.460 -0.121 0.000 1.286 31 Y HN 0.441 nan 8.280 nan 0.000 0.536 32 E N 1.126 121.417 120.200 0.151 0.000 2.321 32 E HA 0.280 4.631 4.350 0.001 0.000 0.278 32 E C -1.699 174.932 176.600 0.053 0.000 0.902 32 E CA -0.806 55.665 56.400 0.118 0.000 0.758 32 E CB 1.790 31.552 29.700 0.103 0.000 1.213 32 E HN 0.322 nan 8.360 nan 0.000 0.426 33 F N 1.641 121.694 119.950 0.171 0.000 2.429 33 F HA 0.092 4.620 4.527 0.001 0.000 0.348 33 F C 1.018 176.866 175.800 0.081 0.000 1.109 33 F CA 0.172 58.275 58.000 0.171 0.000 1.232 33 F CB 0.607 39.733 39.000 0.209 0.000 1.157 33 F HN 0.283 nan 8.300 nan 0.000 0.564 34 D N 2.559 123.184 120.400 0.373 0.000 2.232 34 D HA 0.214 4.854 4.640 0.001 0.000 0.242 34 D C 0.850 177.258 176.300 0.180 0.000 1.093 34 D CA 0.280 54.397 54.000 0.195 0.000 0.845 34 D CB 1.678 42.621 40.800 0.239 0.000 1.124 34 D HN 0.793 nan 8.370 nan 0.000 0.467 35 E N 3.596 123.835 120.200 0.064 0.000 2.106 35 E HA -0.187 4.163 4.350 0.001 0.000 0.192 35 E C 1.981 178.618 176.600 0.061 0.000 0.984 35 E CA 2.060 58.487 56.400 0.045 0.000 0.806 35 E CB -0.771 28.922 29.700 -0.011 0.000 0.750 35 E HN 0.671 nan 8.360 nan 0.000 0.458 36 K N 1.681 122.114 120.400 0.055 0.000 1.965 36 K HA -0.232 4.088 4.320 0.001 0.000 0.218 36 K C 2.090 178.748 176.600 0.097 0.000 1.048 36 K CA 2.156 58.479 56.287 0.060 0.000 0.960 36 K CB -1.382 31.144 32.500 0.044 0.000 0.732 36 K HN 0.733 nan 8.250 nan 0.000 0.444 37 N N -1.644 117.145 118.700 0.149 0.000 2.216 37 N HA 0.140 4.881 4.740 0.001 0.000 0.183 37 N C 1.505 177.119 175.510 0.173 0.000 1.017 37 N CA 1.592 54.745 53.050 0.172 0.000 0.861 37 N CB -0.069 38.559 38.487 0.235 0.000 0.986 37 N HN 0.941 nan 8.380 nan 0.000 0.428 38 G N -1.129 107.805 108.800 0.223 0.000 2.157 38 G HA2 -0.185 3.776 3.960 0.001 0.000 0.248 38 G HA3 -0.185 3.776 3.960 0.001 0.000 0.248 38 G C 0.150 175.275 174.900 0.375 0.000 0.979 38 G CA 0.140 45.390 45.100 0.249 0.000 0.650 38 G HN 0.822 nan 8.290 nan 0.000 0.529 39 A N -0.341 122.683 122.820 0.340 0.000 2.340 39 A HA 0.769 5.090 4.320 0.001 0.000 0.268 39 A C 0.186 177.878 177.584 0.180 0.000 1.100 39 A CA -0.198 51.963 52.037 0.206 0.000 0.803 39 A CB 0.982 20.003 19.000 0.036 0.000 1.043 39 A HN 1.327 nan 8.150 nan 0.000 0.488 40 L N 1.734 122.856 121.223 -0.169 0.000 2.290 40 L HA 0.560 4.901 4.340 0.001 0.000 0.284 40 L C -1.117 175.619 176.870 -0.224 0.000 1.078 40 L CA 0.121 54.669 54.840 -0.487 0.000 0.815 40 L CB 0.192 41.837 42.059 -0.691 0.000 1.162 40 L HN 0.690 nan 8.230 nan 0.000 0.435 41 W N 3.833 125.062 121.300 -0.118 0.000 2.639 41 W HA 0.567 5.227 4.660 0.000 0.000 0.347 41 W C -0.580 175.961 176.519 0.037 0.000 1.067 41 W CA -0.715 56.622 57.345 -0.014 0.000 1.218 41 W CB 1.612 31.062 29.460 -0.017 0.000 1.393 41 W HN 0.116 nan 8.180 nan 0.000 0.557 42 V N 2.783 122.837 119.914 0.233 0.000 2.415 42 V HA -0.075 4.045 4.120 0.001 0.000 0.267 42 V C 0.607 176.740 176.094 0.066 0.000 1.042 42 V CA 0.212 62.510 62.300 -0.003 0.000 1.000 42 V CB 0.577 32.316 31.823 -0.140 0.000 1.015 42 V HN 0.686 nan 8.190 nan 0.000 0.478 43 D N 4.454 124.858 120.400 0.006 0.000 2.091 43 D HA -0.017 4.623 4.640 0.001 0.000 0.199 43 D C 0.974 177.271 176.300 -0.004 0.000 0.980 43 D CA 1.198 55.210 54.000 0.020 0.000 0.831 43 D CB 0.399 41.214 40.800 0.025 0.000 0.987 43 D HN 0.731 nan 8.370 nan 0.000 0.460 44 R N -2.193 118.263 120.500 -0.073 0.000 2.728 44 R HA 0.297 4.637 4.340 0.001 0.000 0.274 44 R C -1.439 174.762 176.300 -0.164 0.000 1.030 44 R CA -0.846 55.239 56.100 -0.024 0.000 0.876 44 R CB 0.041 30.366 30.300 0.041 0.000 1.259 44 R HN -0.079 nan 8.270 nan 0.000 0.468 45 F N 1.583 121.531 119.950 -0.003 0.000 2.404 45 F HA 0.387 4.915 4.527 0.000 0.000 0.345 45 F C 0.689 176.508 175.800 0.032 0.000 1.110 45 F CA -0.961 57.045 58.000 0.010 0.000 1.130 45 F CB 1.217 40.219 39.000 0.003 0.000 1.129 45 F HN 0.100 nan 8.300 nan 0.000 0.500 46 L N 5.682 127.027 121.223 0.203 0.000 2.499 46 L HA 0.049 4.390 4.340 0.001 0.000 0.273 46 L C -1.226 175.715 176.870 0.120 0.000 1.195 46 L CA -1.264 53.662 54.840 0.143 0.000 0.882 46 L CB 0.353 42.517 42.059 0.176 0.000 1.133 46 L HN 0.477 nan 8.230 nan 0.000 0.483 47 P HA -0.016 nan 4.420 nan 0.000 0.231 47 P C 0.475 177.794 177.300 0.031 0.000 1.168 47 P CA 0.418 63.541 63.100 0.038 0.000 0.779 47 P CB -0.043 31.659 31.700 0.004 0.000 0.844 48 T N -2.363 112.206 114.554 0.025 0.000 2.913 48 T HA 0.584 4.935 4.350 0.001 0.000 0.287 48 T C 0.579 175.324 174.700 0.076 0.000 1.008 48 T CA -0.768 61.349 62.100 0.029 0.000 1.067 48 T CB 1.357 70.222 68.868 -0.005 0.000 0.996 48 T HN 0.019 nan 8.240 nan 0.000 0.513 49 A N 3.351 126.220 122.820 0.081 0.000 3.118 49 A HA 0.523 4.843 4.320 0.001 0.000 0.256 49 A C 0.295 177.975 177.584 0.161 0.000 1.667 49 A CA -0.635 51.476 52.037 0.122 0.000 1.338 49 A CB -1.040 18.021 19.000 0.101 0.000 1.127 49 A HN 0.838 nan 8.150 nan 0.000 0.634 50 M N 0.282 119.989 119.600 0.179 0.000 2.716 50 M HA 0.643 5.123 4.480 0.001 0.000 0.307 50 M C -0.815 175.673 176.300 0.312 0.000 1.223 50 M CA -0.886 54.532 55.300 0.197 0.000 0.871 50 M CB 2.191 34.855 32.600 0.106 0.000 1.739 50 M HN 0.540 nan 8.290 nan 0.000 0.475 51 Y N -1.741 118.692 120.300 0.222 0.000 2.562 51 Y HA 0.589 5.139 4.550 0.001 0.000 0.345 51 Y C -1.714 174.050 175.900 -0.226 0.000 1.045 51 Y CA -1.563 56.606 58.100 0.115 0.000 1.028 51 Y CB 0.511 39.029 38.460 0.096 0.000 1.297 51 Y HN 0.487 nan 8.280 nan 0.000 0.463 52 Y N 4.162 124.323 120.300 -0.232 0.000 2.650 52 Y HA 0.147 4.697 4.550 0.001 0.000 0.331 52 Y C -1.403 174.282 175.900 -0.359 0.000 1.165 52 Y CA -1.133 56.560 58.100 -0.677 0.000 1.473 52 Y CB 0.761 39.029 38.460 -0.320 0.000 1.224 52 Y HN 0.522 nan 8.280 nan 0.000 0.533 53 P HA 0.031 nan 4.420 nan 0.000 0.241 53 P C -0.368 177.045 177.300 0.190 0.000 1.191 53 P CA 0.613 63.659 63.100 -0.089 0.000 0.771 53 P CB 0.275 31.808 31.700 -0.278 0.000 0.929 54 C N -0.692 118.701 119.300 0.155 0.000 3.154 54 C HA 0.372 4.833 4.460 0.001 0.000 0.312 54 C C 0.225 175.337 174.990 0.205 0.000 1.349 54 C CA -0.990 58.161 59.018 0.221 0.000 1.518 54 C CB 1.249 29.140 27.740 0.253 0.000 1.934 54 C HN 0.113 nan 8.230 nan 0.000 0.462 55 N N 0.820 119.620 118.700 0.168 0.000 2.407 55 N HA 0.108 4.849 4.740 0.001 0.000 0.250 55 N C -1.147 174.494 175.510 0.217 0.000 1.236 55 N CA 0.561 53.703 53.050 0.154 0.000 0.879 55 N CB 0.299 38.845 38.487 0.098 0.000 1.088 55 N HN 0.740 nan 8.380 nan 0.000 0.450 56 Y N -0.123 120.190 120.300 0.021 0.000 2.406 56 Y HA 0.577 5.127 4.550 0.001 0.000 0.340 56 Y C 0.121 176.049 175.900 0.047 0.000 0.975 56 Y CA -0.385 57.731 58.100 0.027 0.000 1.056 56 Y CB 1.238 39.641 38.460 -0.095 0.000 1.210 56 Y HN 0.628 nan 8.280 nan 0.000 0.448 57 G N 3.711 112.277 108.800 -0.390 0.000 2.588 57 G HA2 0.460 4.420 3.960 0.001 0.000 0.281 57 G HA3 0.460 4.420 3.960 0.001 0.000 0.281 57 G C -1.957 172.823 174.900 -0.201 0.000 1.223 57 G CA -0.449 44.519 45.100 -0.220 0.000 0.871 57 G HN 0.816 nan 8.290 nan 0.000 0.492 58 F N -0.973 118.874 119.950 -0.171 0.000 2.599 58 F HA 0.816 5.343 4.527 0.000 0.000 0.311 58 F C -0.787 174.963 175.800 -0.084 0.000 1.076 58 F CA -1.610 56.312 58.000 -0.129 0.000 0.937 58 F CB 1.410 40.361 39.000 -0.081 0.000 1.282 58 F HN 0.381 nan 8.300 nan 0.000 0.460 59 I N 3.451 124.028 120.570 0.012 0.000 2.337 59 I HA 0.303 4.473 4.170 0.001 0.000 0.291 59 I C -2.287 173.880 176.117 0.084 0.000 1.046 59 I CA -1.904 59.364 61.300 -0.054 0.000 1.324 59 I CB 0.742 38.738 38.000 -0.006 0.000 1.409 59 I HN 0.336 nan 8.210 nan 0.000 0.494 60 P HA 0.032 nan 4.420 nan 0.000 0.267 60 P C -0.257 177.093 177.300 0.084 0.000 1.200 60 P CA 0.175 63.342 63.100 0.112 0.000 0.772 60 P CB 0.290 31.976 31.700 -0.024 0.000 0.855 61 N N -1.386 117.373 118.700 0.099 0.000 2.780 61 N HA -0.128 4.612 4.740 0.001 0.000 0.248 61 N C -0.778 174.757 175.510 0.042 0.000 1.102 61 N CA 1.554 54.635 53.050 0.051 0.000 0.697 61 N CB -1.684 36.818 38.487 0.026 0.000 1.028 61 N HN 0.610 nan 8.380 nan 0.000 0.554 62 T N -2.472 112.117 114.554 0.058 0.000 2.893 62 T HA 0.769 5.119 4.350 0.001 0.000 0.291 62 T C -0.120 174.597 174.700 0.029 0.000 1.028 62 T CA -0.823 61.301 62.100 0.041 0.000 0.995 62 T CB 2.097 70.993 68.868 0.046 0.000 1.051 62 T HN 0.131 nan 8.240 nan 0.000 0.470 63 I N 2.219 122.797 120.570 0.015 0.000 2.466 63 I HA 0.553 4.723 4.170 0.001 0.000 0.279 63 I C 0.682 176.799 176.117 0.000 0.000 1.033 63 I CA -1.029 60.273 61.300 0.004 0.000 1.123 63 I CB 1.201 39.201 38.000 -0.002 0.000 1.237 63 I HN 0.990 nan 8.210 nan 0.000 0.460 64 A N 4.071 126.890 122.820 -0.002 0.000 2.267 64 A HA 0.557 4.877 4.320 0.001 0.000 0.271 64 A C 1.566 179.142 177.584 -0.013 0.000 1.131 64 A CA 0.343 52.376 52.037 -0.007 0.000 0.818 64 A CB -0.035 18.960 19.000 -0.009 0.000 1.118 64 A HN 0.843 nan 8.150 nan 0.000 0.501 65 G N -0.231 108.558 108.800 -0.017 0.000 2.475 65 G HA2 -0.246 3.714 3.960 0.001 0.000 0.220 65 G HA3 -0.246 3.714 3.960 0.001 0.000 0.220 65 G C 0.715 175.602 174.900 -0.020 0.000 1.125 65 G CA 1.470 46.559 45.100 -0.019 0.000 0.755 65 G HN 0.881 nan 8.290 nan 0.000 0.565 66 D N -0.810 119.575 120.400 -0.025 0.000 2.328 66 D HA 0.243 4.883 4.640 0.001 0.000 0.226 66 D C 1.685 177.970 176.300 -0.026 0.000 1.066 66 D CA 0.690 54.673 54.000 -0.027 0.000 0.861 66 D CB -0.408 40.371 40.800 -0.034 0.000 0.912 66 D HN 0.508 nan 8.370 nan 0.000 0.521 67 G N -0.219 108.567 108.800 -0.022 0.000 2.217 67 G HA2 -0.239 3.721 3.960 0.001 0.000 0.246 67 G HA3 -0.239 3.721 3.960 0.001 0.000 0.246 67 G C -0.098 174.785 174.900 -0.029 0.000 0.990 67 G CA 0.200 45.286 45.100 -0.023 0.000 0.627 67 G HN 0.444 nan 8.290 nan 0.000 0.522 68 D N 1.551 121.932 120.400 -0.031 0.000 2.332 68 D HA 0.554 5.194 4.640 0.001 0.000 0.252 68 D C -2.160 174.123 176.300 -0.028 0.000 1.050 68 D CA -1.434 52.540 54.000 -0.044 0.000 0.970 68 D CB 0.958 41.732 40.800 -0.044 0.000 1.141 68 D HN 0.100 nan 8.370 nan 0.000 0.485 69 P HA 0.015 nan 4.420 nan 0.000 0.270 69 P C -0.326 177.003 177.300 0.049 0.000 1.223 69 P CA -0.376 62.742 63.100 0.030 0.000 0.785 69 P CB 0.461 32.210 31.700 0.083 0.000 0.923 70 V N 2.713 122.665 119.914 0.063 0.000 2.529 70 V HA -0.003 4.118 4.120 0.001 0.000 0.292 70 V C 0.515 176.636 176.094 0.045 0.000 1.028 70 V CA 0.549 62.872 62.300 0.038 0.000 1.074 70 V CB -0.378 31.460 31.823 0.026 0.000 0.958 70 V HN 0.488 nan 8.190 nan 0.000 0.481 71 D N 3.702 124.108 120.400 0.009 0.000 2.256 71 D HA 0.500 5.141 4.640 0.001 0.000 0.250 71 D C -0.410 175.855 176.300 -0.058 0.000 1.093 71 D CA -0.017 53.946 54.000 -0.061 0.000 0.882 71 D CB 2.037 42.841 40.800 0.007 0.000 1.185 71 D HN 0.288 nan 8.370 nan 0.000 0.437 72 V N 2.567 122.401 119.914 -0.135 0.000 2.638 72 V HA 0.313 4.433 4.120 0.001 0.000 0.306 72 V C -0.012 176.106 176.094 0.040 0.000 1.052 72 V CA -0.867 61.417 62.300 -0.026 0.000 0.885 72 V CB 1.928 33.732 31.823 -0.032 0.000 0.999 72 V HN 0.333 nan 8.190 nan 0.000 0.424 73 L N 4.631 125.969 121.223 0.191 0.000 2.260 73 L HA 0.502 4.842 4.340 0.001 0.000 0.289 73 L C -0.434 176.535 176.870 0.166 0.000 1.057 73 L CA -0.401 54.602 54.840 0.272 0.000 0.811 73 L CB 1.431 43.691 42.059 0.335 0.000 1.184 73 L HN 0.418 nan 8.230 nan 0.000 0.429 74 V N 5.074 125.064 119.914 0.127 0.000 2.311 74 V HA 0.215 4.335 4.120 0.001 0.000 0.275 74 V C 0.051 176.170 176.094 0.042 0.000 1.022 74 V CA -0.592 61.739 62.300 0.052 0.000 0.830 74 V CB 1.437 33.269 31.823 0.015 0.000 1.012 74 V HN 0.434 nan 8.190 nan 0.000 0.452 75 L N 5.563 126.783 121.223 -0.005 0.000 2.367 75 L HA 0.724 5.064 4.340 0.001 0.000 0.275 75 L C 0.281 177.006 176.870 -0.242 0.000 1.129 75 L CA 0.779 55.583 54.840 -0.059 0.000 0.839 75 L CB 0.553 42.567 42.059 -0.074 0.000 1.133 75 L HN 0.781 nan 8.230 nan 0.000 0.453 76 A N 5.178 127.940 122.820 -0.097 0.000 2.593 76 A HA 0.588 4.908 4.320 0.001 0.000 0.290 76 A C 0.596 178.189 177.584 0.015 0.000 1.126 76 A CA -0.670 51.355 52.037 -0.019 0.000 0.695 76 A CB 1.110 20.122 19.000 0.021 0.000 1.290 76 A HN 0.727 nan 8.150 nan 0.000 0.414 77 R N -0.955 119.517 120.500 -0.048 0.000 2.148 77 R HA 0.132 4.472 4.340 0.001 0.000 0.223 77 R C -0.791 174.999 176.300 -0.849 0.000 1.088 77 R CA 1.241 57.046 56.100 -0.492 0.000 0.985 77 R CB -0.099 29.803 30.300 -0.663 0.000 0.880 77 R HN 0.560 nan 8.270 nan 0.000 0.451 78 F N -0.714 119.226 119.950 -0.016 0.000 2.613 78 F HA 0.384 4.911 4.527 0.000 0.000 0.314 78 F C -2.242 173.560 175.800 0.004 0.000 1.075 78 F CA -3.275 54.716 58.000 -0.015 0.000 0.945 78 F CB 1.009 39.996 39.000 -0.022 0.000 1.310 78 F HN -0.318 nan 8.300 nan 0.000 0.467 79 P HA 0.251 nan 4.420 nan 0.000 0.271 79 P C -1.103 176.264 177.300 0.111 0.000 1.218 79 P CA -0.186 62.989 63.100 0.126 0.000 0.780 79 P CB 0.723 32.482 31.700 0.098 0.000 0.901 80 V N 3.841 123.805 119.914 0.083 0.000 2.459 80 V HA 0.347 4.468 4.120 0.001 0.000 0.295 80 V C 0.584 176.706 176.094 0.047 0.000 1.029 80 V CA -0.791 61.544 62.300 0.059 0.000 0.874 80 V CB 1.262 33.114 31.823 0.049 0.000 0.985 80 V HN 0.579 nan 8.190 nan 0.000 0.438 81 M N 4.851 124.468 119.600 0.028 0.000 2.243 81 M HA 0.473 4.953 4.480 0.001 0.000 0.341 81 M C -2.534 173.773 176.300 0.012 0.000 1.130 81 M CA -1.159 54.149 55.300 0.013 0.000 1.162 81 M CB 0.013 32.611 32.600 -0.004 0.000 1.497 81 M HN 0.256 nan 8.290 nan 0.000 0.456 82 P HA 0.153 nan 4.420 nan 0.000 0.268 82 P C 0.755 178.086 177.300 0.051 0.000 1.205 82 P CA 1.160 64.251 63.100 -0.016 0.000 0.771 82 P CB 0.763 32.322 31.700 -0.235 0.000 0.858 83 G N 1.320 110.264 108.800 0.239 0.000 2.241 83 G HA2 -0.182 3.778 3.960 0.001 0.000 0.244 83 G HA3 -0.182 3.778 3.960 0.001 0.000 0.244 83 G C 0.441 175.391 174.900 0.082 0.000 0.998 83 G CA 0.036 45.329 45.100 0.321 0.000 0.621 83 G HN 0.851 nan 8.290 nan 0.000 0.519 84 A N -0.077 122.766 122.820 0.038 0.000 2.351 84 A HA 0.712 5.032 4.320 0.001 0.000 0.257 84 A C 0.398 177.950 177.584 -0.052 0.000 1.087 84 A CA 0.478 52.508 52.037 -0.011 0.000 0.798 84 A CB 1.030 20.028 19.000 -0.004 0.000 1.033 84 A HN 1.214 nan 8.150 nan 0.000 0.488 85 V N 2.510 122.380 119.914 -0.073 0.000 2.483 85 V HA 0.574 4.694 4.120 0.001 0.000 0.295 85 V C -0.028 176.022 176.094 -0.073 0.000 1.035 85 V CA -0.353 61.882 62.300 -0.108 0.000 0.896 85 V CB 1.245 32.993 31.823 -0.123 0.000 0.986 85 V HN 0.793 nan 8.190 nan 0.000 0.447 86 I N 3.581 124.104 120.570 -0.078 0.000 2.686 86 I HA 0.519 4.689 4.170 0.001 0.000 0.295 86 I C -0.683 175.403 176.117 -0.053 0.000 1.114 86 I CA -0.434 60.837 61.300 -0.048 0.000 1.038 86 I CB 1.738 39.721 38.000 -0.028 0.000 1.238 86 I HN 0.801 nan 8.210 nan 0.000 0.420 87 C N 8.679 127.959 119.300 -0.034 0.000 2.394 87 C HA 0.725 5.185 4.460 0.001 0.000 0.362 87 C C 0.010 174.990 174.990 -0.017 0.000 1.268 87 C CA -0.127 58.874 59.018 -0.028 0.000 1.828 87 C CB -0.609 27.120 27.740 -0.018 0.000 2.442 87 C HN 0.547 nan 8.230 nan 0.000 0.549 88 V N 5.089 124.991 119.914 -0.020 0.000 3.102 88 V HA 0.713 4.833 4.120 0.001 0.000 0.312 88 V C -0.811 175.281 176.094 -0.004 0.000 1.135 88 V CA -0.972 61.319 62.300 -0.014 0.000 1.022 88 V CB 1.801 33.610 31.823 -0.024 0.000 1.056 88 V HN 0.813 nan 8.190 nan 0.000 0.436 89 R N 2.235 122.737 120.500 0.003 0.000 2.310 89 R HA 0.524 4.865 4.340 0.001 0.000 0.324 89 R C -2.803 173.512 176.300 0.024 0.000 0.955 89 R CA -1.816 54.293 56.100 0.016 0.000 0.830 89 R CB 1.969 32.283 30.300 0.024 0.000 1.154 89 R HN 0.559 nan 8.270 nan 0.000 0.458 90 P HA -0.057 nan 4.420 nan 0.000 0.268 90 P C 0.591 177.936 177.300 0.074 0.000 1.204 90 P CA 0.018 63.152 63.100 0.056 0.000 0.768 90 P CB 0.861 32.593 31.700 0.054 0.000 0.842 91 V N 0.534 120.511 119.914 0.105 0.000 3.502 91 V HA 0.660 4.781 4.120 0.001 0.000 0.288 91 V C 0.484 176.708 176.094 0.217 0.000 1.461 91 V CA 0.744 63.118 62.300 0.124 0.000 1.029 91 V CB 0.006 31.886 31.823 0.095 0.000 0.843 91 V HN 0.670 nan 8.190 nan 0.000 0.438 92 G N -0.904 108.045 108.800 0.249 0.000 2.322 92 G HA2 0.511 4.471 3.960 0.001 0.000 0.295 92 G HA3 0.511 4.471 3.960 0.001 0.000 0.295 92 G C -1.988 173.080 174.900 0.280 0.000 1.369 92 G CA 0.132 45.438 45.100 0.343 0.000 0.821 92 G HN 0.990 nan 8.290 nan 0.000 0.536 93 V N -0.319 119.739 119.914 0.241 0.000 2.851 93 V HA 0.728 4.849 4.120 0.001 0.000 0.307 93 V C -1.595 174.397 176.094 -0.171 0.000 1.129 93 V CA -0.838 61.501 62.300 0.064 0.000 0.932 93 V CB 1.729 33.557 31.823 0.009 0.000 1.024 93 V HN 1.161 nan 8.190 nan 0.000 0.426 94 L N 7.840 128.760 121.223 -0.506 0.000 2.257 94 L HA 0.635 4.976 4.340 0.001 0.000 0.290 94 L C -0.112 176.445 176.870 -0.522 0.000 1.044 94 L CA -0.136 54.154 54.840 -0.917 0.000 0.810 94 L CB 1.328 42.563 42.059 -1.374 0.000 1.193 94 L HN 0.673 nan 8.230 nan 0.000 0.425 95 M N 7.165 126.524 119.600 -0.402 0.000 2.233 95 M HA 0.436 4.916 4.480 0.001 0.000 0.350 95 M C -0.154 175.985 176.300 -0.268 0.000 1.176 95 M CA 0.189 55.330 55.300 -0.265 0.000 1.150 95 M CB 0.724 33.218 32.600 -0.176 0.000 1.530 95 M HN 0.772 nan 8.290 nan 0.000 0.459 96 M N 1.877 121.347 119.600 -0.217 0.000 2.562 96 M HA 0.536 5.017 4.480 0.001 0.000 0.281 96 M C -2.060 174.162 176.300 -0.130 0.000 1.195 96 M CA -0.691 54.500 55.300 -0.182 0.000 0.888 96 M CB 2.332 34.792 32.600 -0.235 0.000 1.731 96 M HN 0.590 nan 8.290 nan 0.000 0.493 97 N N 1.366 120.016 118.700 -0.083 0.000 2.321 97 N HA 0.681 5.421 4.740 0.001 0.000 0.299 97 N C -1.789 173.667 175.510 -0.091 0.000 1.048 97 N CA -0.529 52.491 53.050 -0.051 0.000 0.836 97 N CB 1.647 40.149 38.487 0.026 0.000 1.269 97 N HN 0.778 nan 8.380 nan 0.000 0.486 98 D N -0.532 119.735 120.400 -0.223 0.000 2.904 98 D HA 0.037 4.678 4.640 0.001 0.000 0.290 98 D C 0.777 176.568 176.300 -0.848 0.000 1.180 98 D CA -0.479 53.161 54.000 -0.600 0.000 1.065 98 D CB 0.010 40.576 40.800 -0.390 0.000 1.386 98 D HN 0.427 nan 8.370 nan 0.000 0.599 99 E N 0.399 119.979 120.200 -1.034 0.000 2.333 99 E HA -0.195 4.155 4.350 0.001 0.000 0.198 99 E C 0.773 177.241 176.600 -0.222 0.000 1.007 99 E CA 1.039 57.082 56.400 -0.595 0.000 0.845 99 E CB -0.309 29.162 29.700 -0.383 0.000 0.766 99 E HN 0.519 nan 8.360 nan 0.000 0.507 100 K N 0.545 120.824 120.400 -0.201 0.000 2.404 100 K HA 0.219 4.540 4.320 0.001 0.000 0.194 100 K C 0.935 177.491 176.600 -0.073 0.000 1.023 100 K CA 0.368 56.593 56.287 -0.103 0.000 1.094 100 K CB 0.698 33.148 32.500 -0.083 0.000 0.841 100 K HN 0.307 nan 8.250 nan 0.000 0.523 101 G N 1.311 110.063 108.800 -0.080 0.000 2.601 101 G HA2 -0.270 3.690 3.960 0.001 0.000 0.224 101 G HA3 -0.270 3.690 3.960 0.001 0.000 0.224 101 G C -0.685 174.183 174.900 -0.052 0.000 1.171 101 G CA -0.345 44.733 45.100 -0.036 0.000 1.009 101 G HN 0.268 nan 8.290 nan 0.000 0.589 102 E N 0.546 120.721 120.200 -0.042 0.000 2.299 102 E HA 0.489 4.839 4.350 0.001 0.000 0.272 102 E C 0.053 176.613 176.600 -0.068 0.000 1.043 102 E CA 0.545 56.913 56.400 -0.053 0.000 0.895 102 E CB 0.934 30.609 29.700 -0.042 0.000 1.011 102 E HN 0.795 nan 8.360 nan 0.000 0.432 103 D N 1.065 121.408 120.400 -0.094 0.000 2.945 103 D HA 0.392 5.032 4.640 0.001 0.000 0.369 103 D C 0.015 176.226 176.300 -0.148 0.000 1.294 103 D CA 0.242 54.182 54.000 -0.100 0.000 0.778 103 D CB 0.191 40.932 40.800 -0.098 0.000 1.188 103 D HN 0.719 nan 8.370 nan 0.000 0.479 104 A N 1.376 124.113 122.820 -0.138 0.000 2.520 104 A HA 0.342 4.663 4.320 0.001 0.000 0.235 104 A C 0.231 177.706 177.584 -0.181 0.000 1.065 104 A CA 0.213 52.142 52.037 -0.180 0.000 0.764 104 A CB 0.414 19.337 19.000 -0.129 0.000 1.002 104 A HN 0.112 nan 8.150 nan 0.000 0.502 105 K N 2.009 122.258 120.400 -0.252 0.000 2.425 105 K HA 0.405 4.725 4.320 0.001 0.000 0.259 105 K C -0.912 175.638 176.600 -0.083 0.000 0.978 105 K CA -0.553 55.624 56.287 -0.183 0.000 0.883 105 K CB 1.451 33.733 32.500 -0.363 0.000 1.110 105 K HN 0.385 nan 8.250 nan 0.000 0.436 106 V N 3.662 123.576 119.914 0.001 0.000 2.614 106 V HA 0.126 4.247 4.120 0.001 0.000 0.291 106 V C 0.198 176.372 176.094 0.133 0.000 1.049 106 V CA -0.648 61.688 62.300 0.060 0.000 1.038 106 V CB 0.928 32.777 31.823 0.044 0.000 0.980 106 V HN 0.503 nan 8.190 nan 0.000 0.481 107 L N 5.269 126.620 121.223 0.213 0.000 2.296 107 L HA 0.845 5.185 4.340 0.001 0.000 0.286 107 L C 0.039 177.004 176.870 0.159 0.000 1.023 107 L CA 0.204 55.192 54.840 0.247 0.000 0.812 107 L CB 1.013 43.304 42.059 0.386 0.000 1.223 107 L HN 0.800 nan 8.230 nan 0.000 0.421 108 A N 4.247 127.131 122.820 0.105 0.000 2.527 108 A HA 0.875 5.195 4.320 0.001 0.000 0.293 108 A C -1.187 176.377 177.584 -0.033 0.000 1.117 108 A CA -0.121 51.941 52.037 0.041 0.000 0.723 108 A CB 1.798 20.813 19.000 0.024 0.000 1.313 108 A HN 1.082 nan 8.150 nan 0.000 0.411 109 V N -2.534 117.331 119.914 -0.081 0.000 3.046 109 V HA 0.818 4.939 4.120 0.001 0.000 0.316 109 V C -3.084 172.937 176.094 -0.123 0.000 1.104 109 V CA -2.872 59.288 62.300 -0.234 0.000 1.006 109 V CB 1.436 33.076 31.823 -0.306 0.000 1.058 109 V HN 0.632 nan 8.190 nan 0.000 0.440 110 P HA 0.268 nan 4.420 nan 0.000 0.267 110 P C -0.032 177.292 177.300 0.041 0.000 1.200 110 P CA 0.487 63.585 63.100 -0.003 0.000 0.772 110 P CB 0.292 32.028 31.700 0.060 0.000 0.855 111 A N 2.871 125.710 122.820 0.032 0.000 2.555 111 A HA 0.020 4.340 4.320 0.001 0.000 0.233 111 A C 1.724 179.345 177.584 0.061 0.000 1.060 111 A CA 0.600 52.660 52.037 0.038 0.000 0.759 111 A CB -0.866 18.147 19.000 0.022 0.000 0.995 111 A HN 0.616 nan 8.150 nan 0.000 0.506 112 T N 1.220 115.809 114.554 0.058 0.000 2.685 112 T HA -0.244 4.106 4.350 0.001 0.000 0.268 112 T C 1.766 176.499 174.700 0.054 0.000 1.034 112 T CA 2.244 64.380 62.100 0.060 0.000 1.149 112 T CB -0.333 68.559 68.868 0.041 0.000 0.860 112 T HN 0.882 nan 8.240 nan 0.000 0.449 113 K N 0.844 121.268 120.400 0.040 0.000 2.365 113 K HA 0.050 4.371 4.320 0.001 0.000 0.199 113 K C 1.935 178.558 176.600 0.040 0.000 1.045 113 K CA 0.804 57.111 56.287 0.033 0.000 0.962 113 K CB -0.165 32.348 32.500 0.022 0.000 0.759 113 K HN 0.246 nan 8.250 nan 0.000 0.469 114 V N 0.601 120.545 119.914 0.050 0.000 2.575 114 V HA -0.003 4.117 4.120 0.001 0.000 0.242 114 V C 0.153 176.299 176.094 0.086 0.000 1.045 114 V CA 0.906 63.240 62.300 0.057 0.000 1.065 114 V CB -0.082 31.771 31.823 0.050 0.000 0.717 114 V HN 0.402 nan 8.190 nan 0.000 0.467 115 D N -1.442 119.027 120.400 0.116 0.000 2.861 115 D HA 0.211 4.852 4.640 0.001 0.000 0.216 115 D C 0.185 176.583 176.300 0.165 0.000 1.323 115 D CA -0.319 53.773 54.000 0.153 0.000 0.917 115 D CB 1.787 42.720 40.800 0.220 0.000 1.582 115 D HN 0.052 nan 8.370 nan 0.000 0.576 116 Q N 2.003 121.875 119.800 0.120 0.000 2.451 116 Q HA -0.072 4.268 4.340 0.001 0.000 0.206 116 Q C 1.002 177.043 176.000 0.068 0.000 0.947 116 Q CA 0.160 56.014 55.803 0.086 0.000 0.937 116 Q CB 0.348 29.113 28.738 0.045 0.000 1.025 116 Q HN 0.581 nan 8.270 nan 0.000 0.511 117 Y N 0.120 120.375 120.300 -0.076 0.000 2.139 117 Y HA -0.299 4.252 4.550 0.000 0.000 0.282 117 Y C 0.811 176.499 175.900 -0.353 0.000 1.179 117 Y CA 1.713 59.650 58.100 -0.272 0.000 1.161 117 Y CB 0.015 38.191 38.460 -0.473 0.000 0.970 117 Y HN 0.115 nan 8.280 nan 0.000 0.511 118 Y N -0.557 119.799 120.300 0.094 0.000 2.583 118 Y HA 0.259 4.810 4.550 0.001 0.000 0.294 118 Y C 2.073 177.959 175.900 -0.024 0.000 1.170 118 Y CA 0.041 58.152 58.100 0.018 0.000 1.265 118 Y CB -0.352 38.158 38.460 0.083 0.000 1.119 118 Y HN 0.113 nan 8.280 nan 0.000 0.522 119 G N 0.614 109.442 108.800 0.045 0.000 2.475 119 G HA2 -0.280 3.680 3.960 0.001 0.000 0.220 119 G HA3 -0.280 3.680 3.960 0.001 0.000 0.220 119 G C 1.491 176.390 174.900 -0.001 0.000 1.125 119 G CA 1.002 46.115 45.100 0.023 0.000 0.755 119 G HN 0.296 nan 8.290 nan 0.000 0.565 120 N N 0.198 118.876 118.700 -0.037 0.000 2.270 120 N HA 0.110 4.851 4.740 0.001 0.000 0.198 120 N C -0.012 175.483 175.510 -0.025 0.000 1.117 120 N CA -0.035 52.989 53.050 -0.043 0.000 0.845 120 N CB 0.564 39.004 38.487 -0.078 0.000 0.980 120 N HN 0.138 nan 8.380 nan 0.000 0.486 121 I N 2.221 122.802 120.570 0.018 0.000 2.281 121 I HA 0.056 4.226 4.170 0.001 0.000 0.293 121 I C 1.456 177.591 176.117 0.030 0.000 1.085 121 I CA -0.044 61.278 61.300 0.037 0.000 1.257 121 I CB 0.556 38.629 38.000 0.122 0.000 1.430 121 I HN -0.168 nan 8.210 nan 0.000 0.489 122 V N 3.065 122.978 119.914 -0.002 0.000 3.484 122 V HA 0.406 4.526 4.120 0.001 0.000 0.252 122 V C 0.660 176.754 176.094 -0.000 0.000 1.282 122 V CA 0.228 62.530 62.300 0.004 0.000 1.104 122 V CB 0.369 32.191 31.823 -0.002 0.000 0.868 122 V HN 0.604 nan 8.190 nan 0.000 0.457 123 N N -0.050 118.623 118.700 -0.046 0.000 2.312 123 N HA 0.339 5.080 4.740 0.001 0.000 0.296 123 N C 0.498 175.921 175.510 -0.145 0.000 1.193 123 N CA 0.155 53.159 53.050 -0.076 0.000 0.773 123 N CB 1.957 40.336 38.487 -0.182 0.000 1.435 123 N HN 0.323 nan 8.380 nan 0.000 0.484 124 Y N 0.266 120.529 120.300 -0.061 0.000 2.241 124 Y HA -0.196 4.354 4.550 0.000 0.000 0.286 124 Y C 1.859 177.629 175.900 -0.217 0.000 1.166 124 Y CA 1.643 59.629 58.100 -0.192 0.000 1.203 124 Y CB -0.783 37.461 38.460 -0.361 0.000 0.977 124 Y HN 0.432 nan 8.280 nan 0.000 0.529 125 S N -0.853 114.212 115.700 -1.057 0.000 2.555 125 S HA -0.116 4.354 4.470 0.001 0.000 0.230 125 S C 1.035 175.456 174.600 -0.299 0.000 0.978 125 S CA 0.772 58.572 58.200 -0.667 0.000 0.934 125 S CB -0.353 62.400 63.200 -0.745 0.000 0.766 125 S HN 0.530 nan 8.310 nan 0.000 0.533 126 D N 1.259 121.524 120.400 -0.226 0.000 2.347 126 D HA 0.214 4.854 4.640 0.001 0.000 0.213 126 D C 0.486 176.747 176.300 -0.066 0.000 0.985 126 D CA 0.286 54.215 54.000 -0.119 0.000 0.879 126 D CB 0.024 40.772 40.800 -0.086 0.000 0.919 126 D HN 0.428 nan 8.370 nan 0.000 0.526 127 L N 1.006 122.198 121.223 -0.051 0.000 2.399 127 L HA 0.312 4.652 4.340 0.001 0.000 0.265 127 L C -2.104 174.782 176.870 0.027 0.000 1.089 127 L CA -2.003 52.847 54.840 0.016 0.000 0.802 127 L CB 0.507 42.626 42.059 0.101 0.000 1.180 127 L HN -0.324 nan 8.230 nan 0.000 0.454 128 P HA 0.055 nan 4.420 nan 0.000 0.265 128 P C 0.124 177.488 177.300 0.107 0.000 1.193 128 P CA 0.131 63.275 63.100 0.073 0.000 0.765 128 P CB 0.734 32.483 31.700 0.081 0.000 0.823 129 S N 1.632 117.371 115.700 0.065 0.000 2.383 129 S HA -0.174 4.297 4.470 0.001 0.000 0.229 129 S C 1.896 176.555 174.600 0.098 0.000 1.030 129 S CA 1.871 60.110 58.200 0.066 0.000 1.002 129 S CB -0.751 62.484 63.200 0.059 0.000 0.829 129 S HN 0.696 nan 8.310 nan 0.000 0.467 130 S N 1.371 117.138 115.700 0.111 0.000 2.382 130 S HA -0.104 4.367 4.470 0.001 0.000 0.228 130 S C 1.634 176.330 174.600 0.160 0.000 1.027 130 S CA 0.940 59.210 58.200 0.117 0.000 0.991 130 S CB -0.724 62.537 63.200 0.102 0.000 0.823 130 S HN 0.490 nan 8.310 nan 0.000 0.469 131 F N 2.608 122.583 119.950 0.042 0.000 2.163 131 F HA 0.186 4.714 4.527 0.000 0.000 0.297 131 F C 1.893 177.745 175.800 0.087 0.000 1.094 131 F CA 0.793 58.825 58.000 0.053 0.000 1.290 131 F CB -0.466 38.559 39.000 0.041 0.000 1.017 131 F HN 0.116 nan 8.300 nan 0.000 0.483 132 L N -0.018 121.201 121.223 -0.007 0.000 2.042 132 L HA -0.236 4.104 4.340 0.001 0.000 0.210 132 L C 2.124 179.103 176.870 0.182 0.000 1.076 132 L CA 1.534 56.339 54.840 -0.058 0.000 0.749 132 L CB -0.901 41.015 42.059 -0.237 0.000 0.893 132 L HN 0.065 nan 8.230 nan 0.000 0.432 133 D N -0.797 119.692 120.400 0.149 0.000 2.144 133 D HA -0.172 4.468 4.640 0.001 0.000 0.199 133 D C 2.380 178.765 176.300 0.141 0.000 0.984 133 D CA 1.327 55.435 54.000 0.180 0.000 0.834 133 D CB -0.066 40.821 40.800 0.144 0.000 0.955 133 D HN 0.109 nan 8.370 nan 0.000 0.465 134 S N -0.288 115.435 115.700 0.038 0.000 2.382 134 S HA -0.092 4.378 4.470 0.001 0.000 0.228 134 S C 2.047 176.647 174.600 -0.000 0.000 1.027 134 S CA 0.565 58.760 58.200 -0.008 0.000 0.991 134 S CB -0.176 62.983 63.200 -0.069 0.000 0.823 134 S HN 0.184 nan 8.310 nan 0.000 0.469 135 I N 1.593 122.126 120.570 -0.062 0.000 2.202 135 I HA -0.161 4.009 4.170 0.001 0.000 0.242 135 I C 2.713 178.951 176.117 0.202 0.000 1.091 135 I CA 1.414 62.737 61.300 0.039 0.000 1.368 135 I CB -0.562 37.521 38.000 0.137 0.000 1.058 135 I HN 0.422 nan 8.210 nan 0.000 0.410 136 S N -0.145 115.678 115.700 0.204 0.000 2.382 136 S HA -0.296 4.174 4.470 0.001 0.000 0.228 136 S C 2.113 176.763 174.600 0.083 0.000 1.027 136 S CA 1.312 59.578 58.200 0.111 0.000 0.991 136 S CB -0.873 62.371 63.200 0.074 0.000 0.823 136 S HN 0.507 nan 8.310 nan 0.000 0.469 137 H N 0.890 119.994 119.070 0.056 0.000 2.321 137 H HA -0.116 4.440 4.556 0.001 0.000 0.300 137 H C 1.928 177.277 175.328 0.035 0.000 1.087 137 H CA 1.860 57.968 56.048 0.101 0.000 1.319 137 H CB -0.658 29.218 29.762 0.190 0.000 1.379 137 H HN 0.500 nan 8.280 nan 0.000 0.501 138 F N 0.772 120.687 119.950 -0.058 0.000 2.065 138 F HA -0.253 4.274 4.527 0.000 0.000 0.298 138 F C 2.084 177.529 175.800 -0.592 0.000 1.112 138 F CA 1.834 59.596 58.000 -0.397 0.000 1.212 138 F CB -0.840 37.724 39.000 -0.726 0.000 0.975 138 F HN 0.046 nan 8.300 nan 0.000 0.476 139 F N 0.048 119.818 119.950 -0.299 0.000 2.325 139 F HA -0.090 4.437 4.527 0.001 0.000 0.299 139 F C 2.637 178.288 175.800 -0.249 0.000 1.090 139 F CA 1.288 59.088 58.000 -0.334 0.000 1.392 139 F CB -1.138 37.746 39.000 -0.193 0.000 1.053 139 F HN -0.111 nan 8.300 nan 0.000 0.521 140 S N -0.780 114.736 115.700 -0.307 0.000 2.402 140 S HA -0.103 4.367 4.470 0.001 0.000 0.229 140 S C 1.290 175.385 174.600 -0.842 0.000 1.021 140 S CA 1.194 58.977 58.200 -0.695 0.000 0.974 140 S CB -0.272 62.230 63.200 -1.164 0.000 0.800 140 S HN 0.298 nan 8.310 nan 0.000 0.484 141 F N -1.100 118.711 119.950 -0.231 0.000 2.834 141 F HA 0.272 4.799 4.527 0.001 0.000 0.332 141 F C 1.566 177.236 175.800 -0.217 0.000 1.056 141 F CA -1.281 56.570 58.000 -0.248 0.000 1.178 141 F CB -0.677 38.096 39.000 -0.379 0.000 1.037 141 F HN 0.300 nan 8.300 nan 0.000 0.580 142 Y N 0.345 120.370 120.300 -0.459 0.000 2.421 142 Y HA 0.046 4.597 4.550 0.000 0.000 0.292 142 Y C 1.382 177.088 175.900 -0.323 0.000 1.136 142 Y CA 1.208 58.975 58.100 -0.556 0.000 1.255 142 Y CB -0.509 37.214 38.460 -1.228 0.000 0.991 142 Y HN -0.098 nan 8.280 nan 0.000 0.552 143 K N 0.365 120.434 120.400 -0.551 0.000 2.372 143 K HA 0.094 4.415 4.320 0.001 0.000 0.200 143 K C 1.422 177.896 176.600 -0.210 0.000 1.022 143 K CA -0.243 55.742 56.287 -0.502 0.000 1.125 143 K CB 0.270 32.428 32.500 -0.571 0.000 0.855 143 K HN 0.075 nan 8.250 nan 0.000 0.524 144 K N 0.725 121.059 120.400 -0.110 0.000 2.209 144 K HA -0.053 4.268 4.320 0.001 0.000 0.204 144 K C 1.407 177.987 176.600 -0.034 0.000 1.048 144 K CA 1.024 57.295 56.287 -0.026 0.000 0.940 144 K CB 0.096 32.624 32.500 0.047 0.000 0.729 144 K HN 0.251 nan 8.250 nan 0.000 0.451 145 L N 0.598 121.788 121.223 -0.056 0.000 2.592 145 L HA 0.057 4.398 4.340 0.001 0.000 0.227 145 L C -0.120 176.722 176.870 -0.047 0.000 1.127 145 L CA 0.170 54.985 54.840 -0.041 0.000 0.884 145 L CB 0.022 42.061 42.059 -0.034 0.000 1.065 145 L HN -0.029 nan 8.230 nan 0.000 0.457 146 E N 0.872 121.031 120.200 -0.069 0.000 2.063 146 E HA 0.062 4.413 4.350 0.001 0.000 0.265 146 E C 0.687 177.264 176.600 -0.037 0.000 0.919 146 E CA -0.258 56.105 56.400 -0.063 0.000 0.756 146 E CB 0.958 30.596 29.700 -0.103 0.000 1.120 146 E HN 0.169 nan 8.360 nan 0.000 0.414 147 K N 1.618 122.008 120.400 -0.018 0.000 2.209 147 K HA -0.145 4.176 4.320 0.001 0.000 0.204 147 K C 0.204 176.817 176.600 0.022 0.000 1.048 147 K CA 1.164 57.452 56.287 0.000 0.000 0.940 147 K CB 0.194 32.693 32.500 -0.002 0.000 0.729 147 K HN 0.211 nan 8.250 nan 0.000 0.451 148 D N 0.738 121.148 120.400 0.018 0.000 2.349 148 D HA 0.115 4.756 4.640 0.001 0.000 0.214 148 D C -0.306 176.035 176.300 0.068 0.000 1.063 148 D CA 0.313 54.341 54.000 0.046 0.000 0.847 148 D CB 0.403 41.215 40.800 0.021 0.000 0.933 148 D HN 0.213 nan 8.370 nan 0.000 0.513 149 K N 0.235 120.649 120.400 0.024 0.000 2.123 149 K HA 0.608 4.928 4.320 0.001 0.000 0.248 149 K C -0.460 176.183 176.600 0.072 0.000 0.969 149 K CA -0.849 55.408 56.287 -0.050 0.000 0.882 149 K CB 1.794 34.204 32.500 -0.150 0.000 1.080 149 K HN -0.092 nan 8.250 nan 0.000 0.441 150 F N -2.600 117.301 119.950 -0.081 0.000 2.703 150 F HA 0.547 5.074 4.527 0.000 0.000 0.308 150 F C -1.704 174.053 175.800 -0.071 0.000 1.126 150 F CA -1.230 56.723 58.000 -0.079 0.000 0.959 150 F CB 0.889 39.851 39.000 -0.062 0.000 1.297 150 F HN 0.115 nan 8.300 nan 0.000 0.441 151 V N 1.941 121.885 119.914 0.050 0.000 2.623 151 V HA 0.641 4.762 4.120 0.001 0.000 0.304 151 V C -0.829 175.295 176.094 0.050 0.000 1.054 151 V CA -0.625 61.664 62.300 -0.018 0.000 0.882 151 V CB 1.858 33.665 31.823 -0.027 0.000 1.002 151 V HN 1.015 nan 8.190 nan 0.000 0.424 152 S N 3.524 119.262 115.700 0.064 0.000 2.520 152 S HA 0.695 5.166 4.470 0.001 0.000 0.324 152 S C -0.658 173.909 174.600 -0.056 0.000 1.069 152 S CA -0.676 57.532 58.200 0.015 0.000 1.121 152 S CB 1.283 64.520 63.200 0.062 0.000 0.971 152 S HN 0.418 nan 8.310 nan 0.000 0.463 153 V N 4.075 123.928 119.914 -0.102 0.000 2.498 153 V HA 0.609 4.729 4.120 0.001 0.000 0.279 153 V C 1.248 177.260 176.094 -0.135 0.000 1.048 153 V CA 0.138 62.351 62.300 -0.145 0.000 0.967 153 V CB 1.057 32.783 31.823 -0.163 0.000 0.988 153 V HN 1.043 nan 8.190 nan 0.000 0.473 154 G N 2.828 111.527 108.800 -0.168 0.000 3.022 154 G HA2 0.389 4.349 3.960 0.001 0.000 0.157 154 G HA3 0.389 4.349 3.960 0.001 0.000 0.157 154 G C 0.093 174.886 174.900 -0.179 0.000 1.468 154 G CA 0.172 45.186 45.100 -0.142 0.000 1.058 154 G HN 0.971 nan 8.290 nan 0.000 0.581 155 C N -2.792 116.411 119.300 -0.161 0.000 2.401 155 C HA 0.776 5.237 4.460 0.001 0.000 0.356 155 C C -0.286 174.554 174.990 -0.250 0.000 1.192 155 C CA -1.678 57.261 59.018 -0.131 0.000 2.028 155 C CB 0.244 27.972 27.740 -0.020 0.000 2.344 155 C HN 0.526 nan 8.230 nan 0.000 0.525 156 W N 1.480 122.640 121.300 -0.233 0.000 2.218 156 W HA 0.468 5.128 4.660 0.000 0.000 0.326 156 W C 0.554 176.842 176.519 -0.384 0.000 1.276 156 W CA 0.297 57.347 57.345 -0.492 0.000 1.210 156 W CB 0.532 29.378 29.460 -1.025 0.000 1.143 156 W HN 0.632 nan 8.180 nan 0.000 0.563 157 Q N 1.644 121.408 119.800 -0.059 0.000 2.416 157 Q HA 0.211 4.551 4.340 0.001 0.000 0.279 157 Q C -0.394 175.749 176.000 0.239 0.000 1.101 157 Q CA -1.175 54.684 55.803 0.093 0.000 0.830 157 Q CB 1.863 30.636 28.738 0.058 0.000 1.402 157 Q HN 0.461 nan 8.270 nan 0.000 0.445 158 D N -0.126 120.474 120.400 0.334 0.000 2.414 158 D HA 0.197 4.838 4.640 0.001 0.000 0.251 158 D C 0.642 177.088 176.300 0.243 0.000 1.252 158 D CA -0.141 54.089 54.000 0.384 0.000 0.999 158 D CB 0.389 41.329 40.800 0.233 0.000 1.093 158 D HN 0.553 nan 8.370 nan 0.000 0.515 159 A N 0.158 123.091 122.820 0.190 0.000 1.908 159 A HA -0.033 4.288 4.320 0.001 0.000 0.218 159 A C 2.211 179.851 177.584 0.093 0.000 1.181 159 A CA 2.790 54.905 52.037 0.130 0.000 0.627 159 A CB -1.427 17.626 19.000 0.089 0.000 0.818 159 A HN 0.730 nan 8.150 nan 0.000 0.445 160 A N -0.653 122.215 122.820 0.080 0.000 1.917 160 A HA -0.178 4.143 4.320 0.001 0.000 0.219 160 A C 2.520 180.139 177.584 0.058 0.000 1.182 160 A CA 2.458 54.531 52.037 0.060 0.000 0.633 160 A CB -1.053 17.978 19.000 0.052 0.000 0.819 160 A HN 0.670 nan 8.150 nan 0.000 0.448 161 S N -0.527 115.216 115.700 0.073 0.000 2.368 161 S HA -0.016 4.454 4.470 0.001 0.000 0.224 161 S C 2.197 176.828 174.600 0.051 0.000 1.029 161 S CA 1.583 59.819 58.200 0.059 0.000 0.988 161 S CB -0.540 62.701 63.200 0.067 0.000 0.838 161 S HN 0.879 nan 8.310 nan 0.000 0.462 162 A N 1.520 124.382 122.820 0.070 0.000 1.908 162 A HA -0.117 4.203 4.320 0.001 0.000 0.218 162 A C 2.153 179.763 177.584 0.043 0.000 1.181 162 A CA 1.748 53.820 52.037 0.059 0.000 0.627 162 A CB -0.627 18.426 19.000 0.089 0.000 0.818 162 A HN 0.656 nan 8.150 nan 0.000 0.445 163 K N -0.590 119.837 120.400 0.045 0.000 2.097 163 K HA -0.128 4.192 4.320 0.001 0.000 0.206 163 K C 1.886 178.501 176.600 0.025 0.000 1.049 163 K CA 1.308 57.614 56.287 0.033 0.000 0.933 163 K CB -0.119 32.400 32.500 0.032 0.000 0.717 163 K HN 0.385 nan 8.250 nan 0.000 0.442 164 E N 1.143 121.358 120.200 0.025 0.000 2.106 164 E HA -0.150 4.200 4.350 0.001 0.000 0.192 164 E C 2.043 178.652 176.600 0.014 0.000 0.984 164 E CA 0.608 57.019 56.400 0.019 0.000 0.806 164 E CB -0.255 29.457 29.700 0.019 0.000 0.750 164 E HN 0.266 nan 8.360 nan 0.000 0.458 165 L N 0.689 121.920 121.223 0.014 0.000 2.012 165 L HA -0.182 4.158 4.340 0.001 0.000 0.210 165 L C 2.308 179.182 176.870 0.007 0.000 1.073 165 L CA 1.251 56.095 54.840 0.006 0.000 0.748 165 L CB -0.200 41.860 42.059 0.002 0.000 0.891 165 L HN 0.049 nan 8.230 nan 0.000 0.431 166 I N -0.591 119.985 120.570 0.011 0.000 2.179 166 I HA -0.324 3.847 4.170 0.001 0.000 0.242 166 I C 2.784 178.906 176.117 0.009 0.000 1.088 166 I CA 1.420 62.727 61.300 0.011 0.000 1.357 166 I CB -0.430 37.578 38.000 0.013 0.000 1.051 166 I HN 0.294 nan 8.210 nan 0.000 0.409 167 R N 0.742 121.248 120.500 0.010 0.000 2.096 167 R HA -0.191 4.149 4.340 0.001 0.000 0.240 167 R C 2.480 178.784 176.300 0.007 0.000 1.139 167 R CA 2.124 58.228 56.100 0.008 0.000 0.952 167 R CB -0.186 30.120 30.300 0.009 0.000 0.854 167 R HN 0.230 nan 8.270 nan 0.000 0.436 168 S N 0.125 115.828 115.700 0.006 0.000 2.370 168 S HA -0.180 4.290 4.470 0.001 0.000 0.226 168 S C 1.909 176.511 174.600 0.003 0.000 1.033 168 S CA 1.344 59.547 58.200 0.004 0.000 1.011 168 S CB -0.220 62.981 63.200 0.002 0.000 0.852 168 S HN 0.590 nan 8.310 nan 0.000 0.457 169 A N 0.938 123.761 122.820 0.004 0.000 1.968 169 A HA 0.052 4.373 4.320 0.001 0.000 0.217 169 A C 2.027 179.616 177.584 0.009 0.000 1.169 169 A CA 0.881 52.922 52.037 0.006 0.000 0.638 169 A CB -0.558 18.447 19.000 0.009 0.000 0.812 169 A HN 0.495 nan 8.150 nan 0.000 0.446 170 I N -0.420 120.155 120.570 0.008 0.000 2.252 170 I HA -0.231 3.939 4.170 0.001 0.000 0.245 170 I C 2.227 178.347 176.117 0.006 0.000 1.102 170 I CA 1.207 62.512 61.300 0.008 0.000 1.385 170 I CB -0.292 37.711 38.000 0.006 0.000 1.064 170 I HN 0.279 nan 8.210 nan 0.000 0.414 171 I N 0.843 121.416 120.570 0.005 0.000 2.226 171 I HA -0.277 3.894 4.170 0.001 0.000 0.245 171 I C 2.787 178.906 176.117 0.003 0.000 1.100 171 I CA 1.307 62.609 61.300 0.003 0.000 1.374 171 I CB -0.461 37.541 38.000 0.003 0.000 1.057 171 I HN 0.173 nan 8.210 nan 0.000 0.413 172 A N 0.695 123.517 122.820 0.003 0.000 1.933 172 A HA -0.163 4.157 4.320 0.001 0.000 0.218 172 A C 2.507 180.093 177.584 0.002 0.000 1.175 172 A CA 1.862 53.900 52.037 0.001 0.000 0.628 172 A CB -0.735 18.265 19.000 -0.000 0.000 0.814 172 A HN 0.442 nan 8.150 nan 0.000 0.444 173 A N -0.642 122.181 122.820 0.005 0.000 1.968 173 A HA 0.141 4.461 4.320 0.001 0.000 0.217 173 A C 2.335 179.922 177.584 0.005 0.000 1.169 173 A CA 2.301 54.342 52.037 0.006 0.000 0.638 173 A CB -0.713 18.294 19.000 0.011 0.000 0.812 173 A HN 0.655 nan 8.150 nan 0.000 0.446 174 K N -0.350 120.052 120.400 0.004 0.000 2.057 174 K HA 0.143 4.464 4.320 0.001 0.000 0.206 174 K C 1.594 178.195 176.600 0.002 0.000 1.050 174 K CA 1.919 58.208 56.287 0.003 0.000 0.935 174 K CB -1.427 31.075 32.500 0.003 0.000 0.715 174 K HN 0.870 nan 8.250 nan 0.000 0.439 175 K N 0.000 120.401 120.400 0.001 0.000 2.780 175 K HA 0.000 4.320 4.320 0.001 0.000 0.191 175 K CA 0.000 56.287 56.287 0.000 0.000 0.838 175 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 175 K HN 0.000 nan 8.250 nan 0.000 0.543