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 2zjq_1_E DATA FIRST_RESID 5 DATA SEQUENCE GKQPIAVPSG VTVNAQDGVF KVKGPKGELT VPYNTELTVR QDGDQLLVER DATA SEQUENCE PSDAQKHRAL HGLTRTLVAN AVKGVSDGYT INLELRGVGF RAKLTGKALE DATA SEQUENCE MNIGYSHPVI IEPPAGVTFA VPEPTRIDVS GIDKQLVGQV AANVRKVRKP DATA SEQUENCE DAYHGKGVRF VGEQIALKAG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 5 G C 0.000 174.920 174.900 0.033 0.000 0.946 5 G CA 0.000 45.157 45.100 0.095 0.000 0.502 6 K N 0.989 121.362 120.400 -0.045 0.000 2.397 6 K HA 0.546 4.866 4.320 -0.000 0.000 0.253 6 K C -0.236 176.309 176.600 -0.092 0.000 0.932 6 K CA -0.772 55.449 56.287 -0.111 0.000 0.795 6 K CB 2.468 34.854 32.500 -0.191 0.000 1.159 6 K HN 0.465 nan 8.250 nan 0.000 0.424 7 Q N -0.193 119.596 119.800 -0.018 0.000 2.506 7 Q HA 0.148 4.488 4.340 -0.000 0.000 0.239 7 Q C -2.480 173.524 176.000 0.007 0.000 0.782 7 Q CA -0.391 55.425 55.803 0.023 0.000 0.972 7 Q CB -1.069 27.706 28.738 0.061 0.000 1.304 7 Q HN 0.399 nan 8.270 nan 0.000 0.534 8 P HA 0.001 nan 4.420 nan 0.000 0.266 8 P C -0.713 176.584 177.300 -0.004 0.000 1.186 8 P CA 0.981 64.081 63.100 0.000 0.000 0.767 8 P CB 0.426 32.125 31.700 -0.002 0.000 0.820 9 I N 1.013 121.583 120.570 0.001 0.000 2.588 9 I HA 0.296 4.466 4.170 -0.000 0.000 0.278 9 I C -0.401 175.718 176.117 0.005 0.000 1.144 9 I CA -0.809 60.492 61.300 0.001 0.000 1.074 9 I CB 1.619 39.620 38.000 0.001 0.000 1.235 9 I HN 0.266 nan 8.210 nan 0.000 0.472 10 A N 6.056 128.879 122.820 0.005 0.000 2.376 10 A HA 0.535 4.855 4.320 -0.000 0.000 0.298 10 A C 0.198 177.787 177.584 0.009 0.000 1.271 10 A CA -0.132 51.908 52.037 0.005 0.000 0.926 10 A CB 0.190 19.192 19.000 0.003 0.000 1.141 10 A HN 0.476 nan 8.150 nan 0.000 0.539 11 V N 6.203 126.123 119.914 0.009 0.000 2.622 11 V HA 0.164 4.284 4.120 -0.000 0.000 0.296 11 V C -1.847 174.253 176.094 0.010 0.000 1.174 11 V CA -1.166 61.142 62.300 0.013 0.000 1.391 11 V CB -0.130 31.702 31.823 0.015 0.000 1.553 11 V HN 0.865 nan 8.190 nan 0.000 0.581 12 P HA -0.013 nan 4.420 nan 0.000 0.266 12 P C 1.344 178.646 177.300 0.004 0.000 1.186 12 P CA 0.896 63.998 63.100 0.002 0.000 0.767 12 P CB 0.913 32.611 31.700 -0.003 0.000 0.820 13 S N 2.975 118.677 115.700 0.002 0.000 2.369 13 S HA -0.350 4.120 4.470 -0.000 0.000 0.299 13 S C 2.140 176.743 174.600 0.005 0.000 1.123 13 S CA 2.024 60.225 58.200 0.003 0.000 1.430 13 S CB -2.332 60.868 63.200 0.001 0.000 1.297 13 S HN 0.708 nan 8.310 nan 0.000 0.463 14 G N 3.266 112.068 108.800 0.004 0.000 2.661 14 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.224 14 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.224 14 G C 1.037 175.943 174.900 0.011 0.000 1.114 14 G CA 2.082 47.186 45.100 0.006 0.000 0.751 14 G HN 1.562 nan 8.290 nan 0.000 0.609 15 V N -2.151 117.772 119.914 0.015 0.000 3.996 15 V HA 0.490 4.610 4.120 -0.000 0.000 0.296 15 V C 0.266 176.373 176.094 0.022 0.000 1.074 15 V CA 0.707 63.020 62.300 0.023 0.000 1.132 15 V CB 0.308 32.147 31.823 0.026 0.000 1.161 15 V HN 0.381 nan 8.190 nan 0.000 0.475 16 T N 0.045 114.616 114.554 0.028 0.000 4.033 16 T HA 0.263 4.613 4.350 -0.000 0.000 0.253 16 T C -0.706 174.015 174.700 0.035 0.000 0.614 16 T CA -0.333 61.782 62.100 0.026 0.000 0.886 16 T CB 0.073 68.954 68.868 0.022 0.000 1.286 16 T HN 0.793 nan 8.240 nan 0.000 0.479 17 V N 2.740 122.675 119.914 0.035 0.000 3.170 17 V HA 0.621 4.741 4.120 -0.000 0.000 0.309 17 V C 0.297 176.408 176.094 0.027 0.000 1.071 17 V CA -0.815 61.513 62.300 0.047 0.000 1.063 17 V CB 1.236 33.090 31.823 0.052 0.000 1.123 17 V HN 0.851 nan 8.190 nan 0.000 0.464 18 N N 1.277 119.992 118.700 0.026 0.000 2.785 18 N HA 0.185 4.925 4.740 -0.000 0.000 0.224 18 N C 0.355 175.831 175.510 -0.057 0.000 1.448 18 N CA -0.034 53.010 53.050 -0.009 0.000 0.748 18 N CB 1.357 39.847 38.487 0.005 0.000 1.385 18 N HN 0.767 nan 8.380 nan 0.000 0.538 19 A N 0.555 123.302 122.820 -0.122 0.000 2.310 19 A HA -0.154 4.166 4.320 -0.000 0.000 0.206 19 A C 0.944 178.319 177.584 -0.349 0.000 1.253 19 A CA 0.489 52.320 52.037 -0.344 0.000 0.768 19 A CB -0.474 18.325 19.000 -0.336 0.000 0.755 19 A HN 0.511 nan 8.150 nan 0.000 0.505 20 Q N 1.536 121.230 119.800 -0.177 0.000 2.362 20 Q HA 0.081 4.421 4.340 -0.000 0.000 0.305 20 Q C 0.074 175.989 176.000 -0.143 0.000 1.120 20 Q CA 0.409 56.139 55.803 -0.123 0.000 1.011 20 Q CB 0.075 28.778 28.738 -0.058 0.000 1.048 20 Q HN 0.598 nan 8.270 nan 0.000 0.386 21 D N 1.770 122.083 120.400 -0.145 0.000 3.497 21 D HA -0.228 4.412 4.640 -0.000 0.000 0.178 21 D C 0.970 177.191 176.300 -0.132 0.000 1.185 21 D CA 1.388 55.331 54.000 -0.096 0.000 1.091 21 D CB -1.041 39.748 40.800 -0.018 0.000 0.574 21 D HN 0.674 nan 8.370 nan 0.000 0.650 22 G N -0.561 108.288 108.800 0.081 0.000 2.887 22 G HA2 0.296 4.256 3.960 -0.000 0.000 0.211 22 G HA3 0.296 4.256 3.960 -0.000 0.000 0.211 22 G C 0.649 175.894 174.900 0.574 0.000 1.152 22 G CA 0.468 45.807 45.100 0.398 0.000 0.769 22 G HN 0.339 nan 8.290 nan 0.000 0.541 23 V N 2.691 122.777 119.914 0.288 0.000 2.223 23 V HA 0.239 4.359 4.120 -0.000 0.000 0.249 23 V C -0.328 175.963 176.094 0.327 0.000 1.233 23 V CA -0.930 61.535 62.300 0.275 0.000 1.131 23 V CB -0.724 31.172 31.823 0.121 0.000 1.298 23 V HN 0.161 nan 8.190 nan 0.000 0.498 24 F N 2.739 122.772 119.950 0.138 0.000 2.659 24 F HA 0.170 4.697 4.527 -0.000 0.000 0.356 24 F C 1.176 177.054 175.800 0.129 0.000 1.273 24 F CA -0.398 57.705 58.000 0.171 0.000 1.243 24 F CB -0.623 38.579 39.000 0.338 0.000 1.683 24 F HN 0.362 nan 8.300 nan 0.000 0.679 25 K N 1.253 121.773 120.400 0.199 0.000 2.448 25 K HA 0.347 4.667 4.320 -0.000 0.000 0.278 25 K C -0.589 176.078 176.600 0.110 0.000 1.009 25 K CA 0.008 56.370 56.287 0.125 0.000 0.995 25 K CB 0.622 33.165 32.500 0.071 0.000 0.917 25 K HN 0.274 nan 8.250 nan 0.000 0.481 26 V N 3.619 123.590 119.914 0.094 0.000 3.078 26 V HA 0.466 4.586 4.120 -0.000 0.000 0.311 26 V C -1.213 174.915 176.094 0.056 0.000 1.138 26 V CA -0.962 61.386 62.300 0.080 0.000 1.007 26 V CB 2.407 34.289 31.823 0.099 0.000 1.045 26 V HN 0.802 nan 8.190 nan 0.000 0.432 27 K N 1.044 121.472 120.400 0.046 0.000 2.588 27 K HA 0.703 5.023 4.320 -0.000 0.000 0.250 27 K C -0.368 176.250 176.600 0.030 0.000 0.972 27 K CA -0.377 55.931 56.287 0.034 0.000 0.821 27 K CB 2.325 34.841 32.500 0.027 0.000 1.249 27 K HN 0.998 nan 8.250 nan 0.000 0.442 28 G N 1.167 109.984 108.800 0.027 0.000 2.866 28 G HA2 0.436 4.396 3.960 -0.000 0.000 0.289 28 G HA3 0.436 4.396 3.960 -0.000 0.000 0.289 28 G C -2.262 172.648 174.900 0.016 0.000 1.396 28 G CA -1.072 44.041 45.100 0.022 0.000 0.848 28 G HN 0.275 nan 8.290 nan 0.000 0.515 29 P HA -0.037 nan 4.420 nan 0.000 0.222 29 P C 1.028 178.333 177.300 0.008 0.000 1.147 29 P CA 0.867 63.971 63.100 0.007 0.000 0.790 29 P CB 0.336 32.038 31.700 0.002 0.000 0.780 30 K N -0.574 119.833 120.400 0.011 0.000 2.361 30 K HA 0.264 4.584 4.320 -0.000 0.000 0.196 30 K C 1.189 177.799 176.600 0.018 0.000 1.039 30 K CA 0.543 56.838 56.287 0.014 0.000 1.001 30 K CB -0.181 32.331 32.500 0.019 0.000 0.795 30 K HN 0.278 nan 8.250 nan 0.000 0.495 31 G N 2.573 111.385 108.800 0.019 0.000 2.957 31 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.636 31 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.636 31 G C -1.081 173.834 174.900 0.025 0.000 1.401 31 G CA -0.895 44.216 45.100 0.019 0.000 0.941 31 G HN 0.202 nan 8.290 nan 0.000 0.610 32 E N 1.024 121.238 120.200 0.024 0.000 2.694 32 E HA 0.186 4.536 4.350 -0.000 0.000 0.250 32 E C -0.143 176.476 176.600 0.032 0.000 0.963 32 E CA -0.198 56.219 56.400 0.029 0.000 0.949 32 E CB 1.121 30.836 29.700 0.025 0.000 0.911 32 E HN 0.665 nan 8.360 nan 0.000 0.500 33 L N 3.584 124.832 121.223 0.043 0.000 2.346 33 L HA 0.449 4.789 4.340 -0.000 0.000 0.274 33 L C -0.583 176.319 176.870 0.053 0.000 1.007 33 L CA -0.246 54.620 54.840 0.043 0.000 0.818 33 L CB 2.214 44.304 42.059 0.052 0.000 1.284 33 L HN 0.754 nan 8.230 nan 0.000 0.424 34 T N 2.256 116.833 114.554 0.038 0.000 2.824 34 T HA 0.745 5.095 4.350 -0.000 0.000 0.282 34 T C -0.806 173.898 174.700 0.007 0.000 0.993 34 T CA -0.504 61.625 62.100 0.047 0.000 0.967 34 T CB 1.228 70.120 68.868 0.040 0.000 0.960 34 T HN 0.797 nan 8.240 nan 0.000 0.441 35 V N 1.429 121.350 119.914 0.012 0.000 2.482 35 V HA 0.755 4.875 4.120 -0.000 0.000 0.295 35 V C -2.849 173.023 176.094 -0.370 0.000 1.026 35 V CA -2.441 59.746 62.300 -0.189 0.000 0.856 35 V CB 1.511 33.222 31.823 -0.185 0.000 1.001 35 V HN 0.833 nan 8.190 nan 0.000 0.424 36 P HA 0.578 nan 4.420 nan 0.000 0.279 36 P C -1.548 175.198 177.300 -0.924 0.000 1.252 36 P CA 0.023 62.893 63.100 -0.382 0.000 0.811 36 P CB 1.566 33.162 31.700 -0.174 0.000 1.035 37 Y N -1.350 118.677 120.300 -0.456 0.000 3.059 37 Y HA 0.332 4.882 4.550 -0.000 0.000 0.301 37 Y C 0.234 175.981 175.900 -0.255 0.000 1.677 37 Y CA -0.839 56.938 58.100 -0.537 0.000 1.079 37 Y CB 0.355 38.161 38.460 -1.089 0.000 1.534 37 Y HN 0.183 nan 8.280 nan 0.000 0.473 38 N N 0.046 118.768 118.700 0.037 0.000 2.479 38 N HA 0.232 4.972 4.740 -0.000 0.000 0.285 38 N C 0.623 176.276 175.510 0.238 0.000 1.075 38 N CA 0.260 53.374 53.050 0.105 0.000 0.967 38 N CB 1.524 40.054 38.487 0.073 0.000 1.137 38 N HN 0.694 nan 8.380 nan 0.000 0.472 39 T N -0.623 114.072 114.554 0.235 0.000 2.668 39 T HA -0.191 4.159 4.350 -0.000 0.000 0.262 39 T C 1.171 175.987 174.700 0.193 0.000 1.045 39 T CA 1.158 63.413 62.100 0.257 0.000 1.152 39 T CB -0.498 68.469 68.868 0.165 0.000 0.864 39 T HN 0.726 nan 8.240 nan 0.000 0.419 40 E N 0.995 121.280 120.200 0.143 0.000 2.510 40 E HA -0.033 4.317 4.350 -0.000 0.000 0.202 40 E C 0.385 177.073 176.600 0.147 0.000 1.072 40 E CA -0.028 56.450 56.400 0.129 0.000 0.883 40 E CB -0.400 29.382 29.700 0.136 0.000 0.818 40 E HN 0.347 nan 8.360 nan 0.000 0.548 41 L N 3.317 124.641 121.223 0.168 0.000 2.312 41 L HA 0.126 4.466 4.340 -0.000 0.000 0.287 41 L C -0.337 176.637 176.870 0.173 0.000 1.091 41 L CA -0.129 54.806 54.840 0.159 0.000 0.846 41 L CB 0.425 42.564 42.059 0.133 0.000 1.219 41 L HN 0.099 nan 8.230 nan 0.000 0.439 42 T N 2.256 116.878 114.554 0.113 0.000 2.814 42 T HA 0.535 4.885 4.350 -0.000 0.000 0.297 42 T C -0.126 174.630 174.700 0.092 0.000 0.956 42 T CA -0.505 61.647 62.100 0.087 0.000 1.123 42 T CB 1.039 69.928 68.868 0.035 0.000 0.902 42 T HN 0.561 nan 8.240 nan 0.000 0.528 43 V N 4.048 124.019 119.914 0.097 0.000 3.106 43 V HA 0.813 4.933 4.120 -0.000 0.000 0.280 43 V C -1.429 174.693 176.094 0.047 0.000 1.525 43 V CA -0.778 61.572 62.300 0.083 0.000 0.999 43 V CB 2.063 33.952 31.823 0.109 0.000 1.186 43 V HN 1.486 nan 8.190 nan 0.000 0.448 44 R N 3.371 123.888 120.500 0.027 0.000 2.975 44 R HA 0.447 4.787 4.340 -0.000 0.000 0.273 44 R C -1.687 174.619 176.300 0.010 0.000 0.971 44 R CA -0.947 55.156 56.100 0.005 0.000 0.836 44 R CB 1.207 31.499 30.300 -0.013 0.000 1.460 44 R HN 0.676 nan 8.270 nan 0.000 0.459 45 Q N 0.624 120.427 119.800 0.003 0.000 2.256 45 Q HA 0.331 4.671 4.340 -0.000 0.000 0.257 45 Q C -1.553 174.448 176.000 0.003 0.000 0.936 45 Q CA -0.564 55.243 55.803 0.006 0.000 0.903 45 Q CB 1.735 30.477 28.738 0.006 0.000 1.263 45 Q HN 0.522 nan 8.270 nan 0.000 0.440 46 D N 2.578 122.981 120.400 0.005 0.000 2.481 46 D HA 0.509 5.149 4.640 -0.000 0.000 0.246 46 D C 0.474 176.776 176.300 0.003 0.000 1.109 46 D CA 0.852 54.854 54.000 0.003 0.000 0.845 46 D CB 1.007 41.810 40.800 0.004 0.000 1.160 46 D HN 0.740 nan 8.370 nan 0.000 0.534 47 G N 4.238 113.039 108.800 0.001 0.000 2.687 47 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.303 47 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.303 47 G C 0.735 175.636 174.900 0.002 0.000 1.209 47 G CA 0.615 45.716 45.100 0.001 0.000 0.968 47 G HN 0.581 nan 8.290 nan 0.000 0.549 48 D N -0.025 120.377 120.400 0.003 0.000 3.105 48 D HA 0.146 4.786 4.640 -0.000 0.000 0.291 48 D C 1.707 178.010 176.300 0.005 0.000 1.218 48 D CA 0.625 54.627 54.000 0.003 0.000 1.029 48 D CB 0.331 41.133 40.800 0.003 0.000 1.207 48 D HN 0.617 nan 8.370 nan 0.000 0.437 49 Q N 0.453 120.256 119.800 0.005 0.000 2.870 49 Q HA 0.345 4.685 4.340 -0.000 0.000 0.189 49 Q C 0.034 176.039 176.000 0.008 0.000 1.161 49 Q CA 0.173 55.980 55.803 0.006 0.000 1.248 49 Q CB 1.113 29.855 28.738 0.006 0.000 1.302 49 Q HN 0.193 nan 8.270 nan 0.000 0.693 50 L N -0.526 120.703 121.223 0.009 0.000 2.301 50 L HA 0.707 5.047 4.340 -0.000 0.000 0.249 50 L C -1.933 174.946 176.870 0.014 0.000 1.069 50 L CA -1.075 53.772 54.840 0.011 0.000 0.865 50 L CB 2.152 44.218 42.059 0.012 0.000 1.467 50 L HN 0.500 nan 8.230 nan 0.000 0.419 51 L N 0.988 122.222 121.223 0.019 0.000 2.700 51 L HA 0.454 4.794 4.340 -0.000 0.000 0.255 51 L C -1.732 175.165 176.870 0.046 0.000 0.933 51 L CA -0.225 54.634 54.840 0.031 0.000 0.920 51 L CB 2.099 44.179 42.059 0.036 0.000 1.472 51 L HN 0.177 nan 8.230 nan 0.000 0.426 52 V N 3.804 123.763 119.914 0.076 0.000 2.293 52 V HA 0.507 4.627 4.120 -0.000 0.000 0.275 52 V C 0.129 176.334 176.094 0.186 0.000 1.021 52 V CA -0.613 61.752 62.300 0.109 0.000 0.815 52 V CB 0.970 32.840 31.823 0.078 0.000 1.025 52 V HN 0.783 nan 8.190 nan 0.000 0.448 53 E N 4.522 124.767 120.200 0.074 0.000 2.312 53 E HA 0.692 5.042 4.350 -0.000 0.000 0.259 53 E C -0.132 176.404 176.600 -0.107 0.000 1.122 53 E CA -0.871 55.517 56.400 -0.020 0.000 0.922 53 E CB 1.247 30.937 29.700 -0.017 0.000 1.109 53 E HN 0.753 nan 8.360 nan 0.000 0.442 54 R N -0.071 120.299 120.500 -0.217 0.000 2.795 54 R HA 0.448 4.788 4.340 -0.000 0.000 0.275 54 R C -2.545 173.661 176.300 -0.157 0.000 0.981 54 R CA -1.494 54.489 56.100 -0.194 0.000 0.917 54 R CB 0.739 30.831 30.300 -0.348 0.000 1.202 54 R HN 0.180 nan 8.270 nan 0.000 0.469 55 P HA 0.077 nan 4.420 nan 0.000 0.200 55 P C -0.246 176.878 177.300 -0.293 0.000 1.186 55 P CA 0.372 63.346 63.100 -0.210 0.000 0.896 55 P CB 0.070 31.637 31.700 -0.223 0.000 0.729 56 S N -0.170 115.200 115.700 -0.550 0.000 2.655 56 S HA 0.354 4.824 4.470 -0.000 0.000 0.265 56 S C -0.675 173.761 174.600 -0.274 0.000 1.240 56 S CA -0.187 57.765 58.200 -0.414 0.000 0.986 56 S CB -0.133 62.778 63.200 -0.482 0.000 0.985 56 S HN 0.142 nan 8.310 nan 0.000 0.562 57 D N -0.639 119.691 120.400 -0.117 0.000 2.616 57 D HA 0.655 5.295 4.640 -0.000 0.000 0.238 57 D C 0.103 176.410 176.300 0.011 0.000 1.354 57 D CA -0.438 53.541 54.000 -0.035 0.000 0.970 57 D CB 1.298 42.067 40.800 -0.050 0.000 1.369 57 D HN 0.523 nan 8.370 nan 0.000 0.585 58 A N 2.197 125.050 122.820 0.055 0.000 2.511 58 A HA 0.112 4.432 4.320 -0.000 0.000 0.201 58 A C 0.678 178.299 177.584 0.061 0.000 1.628 58 A CA 0.328 52.395 52.037 0.050 0.000 1.578 58 A CB -0.013 19.012 19.000 0.043 0.000 1.443 58 A HN 0.388 nan 8.150 nan 0.000 0.514 59 Q N -1.877 117.971 119.800 0.081 0.000 1.695 59 Q HA 0.161 4.501 4.340 -0.000 0.000 0.146 59 Q C 0.605 176.634 176.000 0.047 0.000 0.477 59 Q CA -0.020 55.818 55.803 0.057 0.000 0.781 59 Q CB 0.273 29.034 28.738 0.037 0.000 0.877 59 Q HN 0.163 nan 8.270 nan 0.000 0.227 60 K N 0.866 121.280 120.400 0.023 0.000 2.304 60 K HA -0.205 4.115 4.320 -0.000 0.000 0.204 60 K C 1.521 178.014 176.600 -0.179 0.000 1.044 60 K CA 1.613 57.859 56.287 -0.069 0.000 0.932 60 K CB -0.201 32.249 32.500 -0.082 0.000 0.735 60 K HN 0.424 nan 8.250 nan 0.000 0.468 61 H N -0.069 119.013 119.070 0.021 0.000 2.332 61 H HA 0.183 4.739 4.556 -0.000 0.000 0.316 61 H C 1.958 177.318 175.328 0.053 0.000 1.069 61 H CA 0.195 56.257 56.048 0.024 0.000 1.484 61 H CB 0.109 29.871 29.762 -0.001 0.000 1.496 61 H HN 0.050 nan 8.280 nan 0.000 0.623 62 R N 1.062 121.676 120.500 0.191 0.000 2.332 62 R HA -0.110 4.230 4.340 -0.000 0.000 0.239 62 R C 1.961 178.356 176.300 0.158 0.000 1.160 62 R CA 0.759 56.964 56.100 0.176 0.000 1.020 62 R CB -0.057 30.317 30.300 0.123 0.000 0.859 62 R HN 0.224 nan 8.270 nan 0.000 0.478 63 A N 1.016 123.897 122.820 0.102 0.000 1.844 63 A HA -0.020 4.300 4.320 -0.000 0.000 0.212 63 A C 2.072 179.692 177.584 0.060 0.000 1.221 63 A CA 0.398 52.470 52.037 0.058 0.000 0.607 63 A CB -0.448 18.567 19.000 0.025 0.000 0.878 63 A HN 0.152 nan 8.150 nan 0.000 0.451 64 L N -0.599 120.655 121.223 0.052 0.000 2.129 64 L HA -0.275 4.065 4.340 -0.000 0.000 0.212 64 L C 2.562 179.493 176.870 0.102 0.000 1.087 64 L CA 1.796 56.668 54.840 0.053 0.000 0.757 64 L CB -0.697 41.379 42.059 0.028 0.000 0.896 64 L HN 0.657 nan 8.230 nan 0.000 0.434 65 H N 0.006 119.089 119.070 0.022 0.000 2.325 65 H HA -0.193 4.363 4.556 -0.000 0.000 0.296 65 H C 1.969 177.299 175.328 0.002 0.000 1.053 65 H CA 1.373 57.432 56.048 0.017 0.000 1.204 65 H CB -0.206 29.576 29.762 0.034 0.000 1.383 65 H HN 0.352 nan 8.280 nan 0.000 0.532 66 G N 0.415 109.144 108.800 -0.118 0.000 2.601 66 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.214 66 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.214 66 G C 1.655 176.498 174.900 -0.095 0.000 1.132 66 G CA 0.619 45.614 45.100 -0.175 0.000 0.761 66 G HN 0.318 nan 8.290 nan 0.000 0.550 67 L N -0.776 120.421 121.223 -0.045 0.000 2.194 67 L HA 0.030 4.370 4.340 -0.000 0.000 0.197 67 L C 3.108 179.988 176.870 0.017 0.000 1.106 67 L CA 1.207 56.045 54.840 -0.002 0.000 0.785 67 L CB -0.670 41.405 42.059 0.027 0.000 0.960 67 L HN 0.122 nan 8.230 nan 0.000 0.465 68 T N -0.152 114.416 114.554 0.024 0.000 2.624 68 T HA -0.304 4.046 4.350 -0.000 0.000 0.268 68 T C 1.927 176.533 174.700 -0.157 0.000 1.041 68 T CA 1.761 63.831 62.100 -0.050 0.000 1.159 68 T CB -0.334 68.363 68.868 -0.285 0.000 0.863 68 T HN 0.216 nan 8.240 nan 0.000 0.434 69 R N 0.632 121.029 120.500 -0.172 0.000 2.132 69 R HA -0.181 4.159 4.340 -0.000 0.000 0.233 69 R C 2.397 178.655 176.300 -0.069 0.000 1.125 69 R CA 2.441 58.453 56.100 -0.146 0.000 0.914 69 R CB -1.241 28.946 30.300 -0.189 0.000 0.845 69 R HN 0.347 nan 8.270 nan 0.000 0.431 70 T N 2.181 116.702 114.554 -0.056 0.000 2.714 70 T HA -0.184 4.166 4.350 -0.000 0.000 0.268 70 T C 1.874 176.592 174.700 0.029 0.000 1.036 70 T CA 1.870 63.962 62.100 -0.013 0.000 1.148 70 T CB -0.189 68.668 68.868 -0.018 0.000 0.856 70 T HN 0.254 nan 8.240 nan 0.000 0.462 71 L N 0.426 121.688 121.223 0.065 0.000 2.044 71 L HA -0.063 4.277 4.340 -0.000 0.000 0.205 71 L C 2.680 179.655 176.870 0.175 0.000 1.075 71 L CA 0.907 55.831 54.840 0.141 0.000 0.747 71 L CB -0.698 41.541 42.059 0.300 0.000 0.903 71 L HN 0.177 nan 8.230 nan 0.000 0.435 72 V N -0.001 119.998 119.914 0.141 0.000 2.307 72 V HA -0.199 3.921 4.120 -0.000 0.000 0.245 72 V C 2.784 178.930 176.094 0.086 0.000 1.045 72 V CA 1.531 63.904 62.300 0.122 0.000 1.024 72 V CB -1.268 30.545 31.823 -0.017 0.000 0.651 72 V HN 0.436 nan 8.190 nan 0.000 0.449 73 A N 0.620 123.469 122.820 0.049 0.000 2.093 73 A HA -0.279 4.041 4.320 -0.000 0.000 0.222 73 A C 2.095 179.731 177.584 0.087 0.000 1.162 73 A CA 2.191 54.257 52.037 0.049 0.000 0.655 73 A CB -0.717 18.300 19.000 0.028 0.000 0.805 73 A HN 0.638 nan 8.150 nan 0.000 0.461 74 N N 0.181 118.949 118.700 0.113 0.000 2.092 74 N HA -0.057 4.683 4.740 -0.000 0.000 0.189 74 N C 2.015 177.643 175.510 0.196 0.000 1.040 74 N CA 1.517 54.672 53.050 0.175 0.000 0.845 74 N CB -0.710 37.846 38.487 0.115 0.000 1.017 74 N HN 0.415 nan 8.380 nan 0.000 0.426 75 A N 1.323 124.231 122.820 0.147 0.000 2.093 75 A HA -0.124 4.196 4.320 -0.000 0.000 0.222 75 A C 2.382 180.033 177.584 0.112 0.000 1.162 75 A CA 1.292 53.409 52.037 0.133 0.000 0.655 75 A CB -0.715 18.359 19.000 0.124 0.000 0.805 75 A HN 0.117 nan 8.150 nan 0.000 0.461 76 V N 0.790 120.762 119.914 0.096 0.000 2.238 76 V HA -0.224 3.896 4.120 -0.000 0.000 0.235 76 V C 2.173 178.289 176.094 0.036 0.000 1.037 76 V CA 1.928 64.263 62.300 0.059 0.000 0.991 76 V CB -0.712 31.137 31.823 0.045 0.000 0.638 76 V HN 0.483 nan 8.190 nan 0.000 0.457 77 K N 1.252 121.663 120.400 0.018 0.000 2.589 77 K HA -0.093 4.226 4.320 -0.000 0.000 0.195 77 K C 1.609 178.148 176.600 -0.102 0.000 1.042 77 K CA 1.107 57.344 56.287 -0.084 0.000 0.940 77 K CB -1.231 31.180 32.500 -0.148 0.000 0.776 77 K HN 0.586 nan 8.250 nan 0.000 0.487 78 G N 1.692 110.539 108.800 0.077 0.000 2.707 78 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.204 78 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.204 78 G C 1.432 176.371 174.900 0.066 0.000 1.435 78 G CA 1.140 46.339 45.100 0.165 0.000 0.890 78 G HN 0.141 nan 8.290 nan 0.000 0.552 79 V N -0.219 119.732 119.914 0.062 0.000 2.944 79 V HA -0.115 4.005 4.120 -0.000 0.000 0.265 79 V C 2.534 178.635 176.094 0.011 0.000 1.125 79 V CA 2.493 64.815 62.300 0.036 0.000 1.145 79 V CB -0.663 31.183 31.823 0.038 0.000 0.725 79 V HN 0.472 nan 8.190 nan 0.000 0.510 80 S N 0.278 115.976 115.700 -0.003 0.000 2.371 80 S HA -0.111 4.358 4.470 -0.000 0.000 0.221 80 S C 1.596 176.167 174.600 -0.049 0.000 1.036 80 S CA 1.346 59.532 58.200 -0.023 0.000 0.965 80 S CB -0.169 63.015 63.200 -0.026 0.000 0.845 80 S HN 0.752 nan 8.310 nan 0.000 0.475 81 D N -0.100 120.244 120.400 -0.092 0.000 2.514 81 D HA 0.270 4.910 4.640 -0.000 0.000 0.225 81 D C 0.842 177.062 176.300 -0.134 0.000 1.159 81 D CA 0.695 54.623 54.000 -0.120 0.000 0.823 81 D CB 0.793 41.492 40.800 -0.168 0.000 1.097 81 D HN 0.583 nan 8.370 nan 0.000 0.519 82 G N 1.238 109.966 108.800 -0.120 0.000 2.915 82 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.686 82 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.686 82 G C -0.966 173.875 174.900 -0.099 0.000 1.414 82 G CA -0.515 44.560 45.100 -0.042 0.000 1.053 82 G HN 0.148 nan 8.290 nan 0.000 0.598 83 Y N 0.060 120.357 120.300 -0.003 0.000 2.457 83 Y HA 0.748 5.298 4.550 -0.000 0.000 0.333 83 Y C 1.024 176.920 175.900 -0.006 0.000 1.119 83 Y CA 0.158 58.258 58.100 0.000 0.000 1.143 83 Y CB 2.717 41.179 38.460 0.003 0.000 1.230 83 Y HN 0.851 nan 8.280 nan 0.000 0.469 84 T N 3.876 118.538 114.554 0.180 0.000 3.483 84 T HA 0.491 4.841 4.350 -0.000 0.000 0.329 84 T C -1.293 173.465 174.700 0.096 0.000 1.014 84 T CA -0.477 61.682 62.100 0.097 0.000 1.056 84 T CB 0.044 68.943 68.868 0.052 0.000 1.090 84 T HN 0.507 nan 8.240 nan 0.000 0.460 85 I N 4.662 125.278 120.570 0.077 0.000 2.428 85 I HA 0.455 4.625 4.170 -0.000 0.000 0.296 85 I C 0.048 176.181 176.117 0.027 0.000 0.985 85 I CA -1.048 60.297 61.300 0.076 0.000 1.260 85 I CB 1.253 39.293 38.000 0.067 0.000 1.389 85 I HN 0.543 nan 8.210 nan 0.000 0.484 86 N N 7.352 126.066 118.700 0.023 0.000 2.476 86 N HA 0.468 5.208 4.740 -0.000 0.000 0.257 86 N C -0.824 174.643 175.510 -0.071 0.000 0.970 86 N CA -0.402 52.647 53.050 -0.003 0.000 0.938 86 N CB 2.023 40.527 38.487 0.028 0.000 1.144 86 N HN 0.421 nan 8.380 nan 0.000 0.500 87 L N 0.679 121.841 121.223 -0.101 0.000 2.375 87 L HA 0.411 4.751 4.340 -0.000 0.000 0.268 87 L C 0.682 177.510 176.870 -0.070 0.000 1.058 87 L CA -0.584 54.161 54.840 -0.157 0.000 0.803 87 L CB 1.347 43.306 42.059 -0.167 0.000 1.212 87 L HN 0.447 nan 8.230 nan 0.000 0.451 88 E N 2.370 122.532 120.200 -0.063 0.000 2.191 88 E HA 0.397 4.747 4.350 -0.000 0.000 0.263 88 E C -1.496 175.103 176.600 -0.003 0.000 0.881 88 E CA -0.654 55.734 56.400 -0.019 0.000 0.757 88 E CB 1.433 31.130 29.700 -0.004 0.000 1.147 88 E HN 0.461 nan 8.360 nan 0.000 0.414 89 L N 4.523 125.756 121.223 0.016 0.000 2.305 89 L HA 0.515 4.855 4.340 -0.000 0.000 0.281 89 L C 0.265 177.156 176.870 0.035 0.000 1.085 89 L CA -0.341 54.538 54.840 0.065 0.000 0.813 89 L CB 1.001 43.110 42.059 0.083 0.000 1.157 89 L HN 0.503 nan 8.230 nan 0.000 0.436 90 R N 1.910 122.401 120.500 -0.015 0.000 2.604 90 R HA 0.742 5.082 4.340 -0.000 0.000 0.281 90 R C -0.787 175.172 176.300 -0.569 0.000 1.020 90 R CA -0.078 55.920 56.100 -0.170 0.000 0.899 90 R CB 2.223 32.452 30.300 -0.119 0.000 1.205 90 R HN 0.802 nan 8.270 nan 0.000 0.450 91 G N 0.913 109.410 108.800 -0.506 0.000 2.459 91 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.685 91 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.685 91 G C -1.281 173.406 174.900 -0.355 0.000 1.303 91 G CA -0.718 43.929 45.100 -0.755 0.000 0.907 91 G HN 0.498 nan 8.290 nan 0.000 0.632 92 V N 1.763 121.581 119.914 -0.161 0.000 2.486 92 V HA 0.330 4.450 4.120 -0.000 0.000 0.290 92 V C 1.974 178.217 176.094 0.249 0.000 0.991 92 V CA 2.231 64.561 62.300 0.050 0.000 1.142 92 V CB 0.224 32.068 31.823 0.036 0.000 0.926 92 V HN 2.750 nan 8.190 nan 0.000 0.472 93 G N 4.521 113.430 108.800 0.182 0.000 2.160 93 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.251 93 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.251 93 G C -0.183 174.854 174.900 0.228 0.000 1.008 93 G CA -0.247 44.953 45.100 0.167 0.000 0.724 93 G HN 0.494 nan 8.290 nan 0.000 0.514 94 F N 0.724 120.654 119.950 -0.034 0.000 2.396 94 F HA 0.731 5.258 4.527 -0.000 0.000 0.343 94 F C 1.060 176.831 175.800 -0.049 0.000 1.104 94 F CA -0.551 57.420 58.000 -0.049 0.000 1.161 94 F CB 1.335 40.307 39.000 -0.047 0.000 1.146 94 F HN 0.558 nan 8.300 nan 0.000 0.522 95 R N 1.461 121.980 120.500 0.031 0.000 2.725 95 R HA 0.790 5.130 4.340 -0.000 0.000 0.254 95 R C -2.287 173.980 176.300 -0.055 0.000 1.076 95 R CA -0.999 55.101 56.100 0.000 0.000 0.940 95 R CB 0.755 31.056 30.300 0.002 0.000 1.260 95 R HN 0.653 nan 8.270 nan 0.000 0.466 96 A N 2.662 125.450 122.820 -0.053 0.000 2.331 96 A HA 0.648 4.968 4.320 -0.000 0.000 0.320 96 A C -0.644 176.897 177.584 -0.072 0.000 1.138 96 A CA -0.795 51.189 52.037 -0.088 0.000 0.790 96 A CB 1.406 20.340 19.000 -0.110 0.000 1.206 96 A HN 0.843 nan 8.150 nan 0.000 0.470 97 K N 0.235 120.585 120.400 -0.082 0.000 4.310 97 K HA 0.778 5.098 4.320 -0.000 0.000 0.185 97 K C -0.865 175.690 176.600 -0.074 0.000 1.134 97 K CA -0.299 55.951 56.287 -0.062 0.000 1.860 97 K CB 0.195 32.663 32.500 -0.054 0.000 2.614 97 K HN 0.623 nan 8.250 nan 0.000 0.570 98 L N -1.125 120.057 121.223 -0.069 0.000 3.118 98 L HA 0.248 4.588 4.340 -0.000 0.000 0.262 98 L C -2.175 174.668 176.870 -0.045 0.000 0.978 98 L CA -0.054 54.746 54.840 -0.067 0.000 1.032 98 L CB 1.649 43.688 42.059 -0.032 0.000 1.520 98 L HN 0.473 nan 8.230 nan 0.000 0.400 99 T N 2.271 116.806 114.554 -0.032 0.000 3.509 99 T HA 0.614 4.964 4.350 -0.000 0.000 0.330 99 T C 0.314 175.018 174.700 0.006 0.000 0.851 99 T CA 0.184 62.274 62.100 -0.017 0.000 1.057 99 T CB 0.817 69.668 68.868 -0.027 0.000 1.023 99 T HN 1.741 nan 8.240 nan 0.000 0.470 100 G N 3.869 112.677 108.800 0.013 0.000 5.059 100 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.336 100 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.336 100 G C 0.691 175.619 174.900 0.047 0.000 1.364 100 G CA 1.191 46.306 45.100 0.025 0.000 1.020 100 G HN 0.649 nan 8.290 nan 0.000 0.807 101 K N 0.609 121.053 120.400 0.074 0.000 2.562 101 K HA 0.599 4.919 4.320 -0.000 0.000 0.218 101 K C 0.808 177.546 176.600 0.231 0.000 1.374 101 K CA 0.425 56.795 56.287 0.139 0.000 0.996 101 K CB 1.454 34.024 32.500 0.116 0.000 1.127 101 K HN 0.790 nan 8.250 nan 0.000 0.603 102 A N 2.276 125.163 122.820 0.111 0.000 2.515 102 A HA 0.116 4.436 4.320 -0.000 0.000 0.263 102 A C -0.035 177.421 177.584 -0.212 0.000 1.096 102 A CA -0.165 51.886 52.037 0.023 0.000 0.769 102 A CB -0.210 18.782 19.000 -0.014 0.000 1.040 102 A HN 0.250 nan 8.150 nan 0.000 0.505 103 L N 2.307 123.100 121.223 -0.716 0.000 2.410 103 L HA 0.294 4.634 4.340 -0.000 0.000 0.273 103 L C 0.435 177.015 176.870 -0.484 0.000 1.152 103 L CA 0.631 54.890 54.840 -0.970 0.000 0.855 103 L CB 0.572 41.429 42.059 -2.004 0.000 1.129 103 L HN 0.745 nan 8.230 nan 0.000 0.463 104 E N 5.825 125.837 120.200 -0.315 0.000 2.255 104 E HA 0.271 4.621 4.350 -0.000 0.000 0.245 104 E C -0.671 175.817 176.600 -0.187 0.000 0.909 104 E CA -0.727 55.547 56.400 -0.210 0.000 0.747 104 E CB 0.632 30.246 29.700 -0.142 0.000 1.215 104 E HN 0.621 nan 8.360 nan 0.000 0.424 105 M N 2.254 121.734 119.600 -0.201 0.000 2.167 105 M HA 0.172 4.652 4.480 -0.000 0.000 0.300 105 M C 0.332 176.513 176.300 -0.198 0.000 1.171 105 M CA 0.283 55.459 55.300 -0.207 0.000 1.171 105 M CB 0.251 32.706 32.600 -0.243 0.000 1.396 105 M HN 0.495 nan 8.290 nan 0.000 0.466 106 N N 2.048 120.600 118.700 -0.247 0.000 3.153 106 N HA 0.209 4.949 4.740 -0.000 0.000 0.208 106 N C -1.790 173.472 175.510 -0.413 0.000 1.462 106 N CA -0.047 52.859 53.050 -0.240 0.000 0.754 106 N CB 0.463 38.865 38.487 -0.142 0.000 1.558 106 N HN 0.716 nan 8.380 nan 0.000 0.605 107 I N -0.452 119.744 120.570 -0.624 0.000 2.925 107 I HA 0.469 4.639 4.170 -0.000 0.000 0.296 107 I C 1.093 176.654 176.117 -0.926 0.000 1.413 107 I CA -0.428 60.156 61.300 -1.195 0.000 0.932 107 I CB 0.614 37.903 38.000 -1.184 0.000 1.873 107 I HN 0.370 nan 8.210 nan 0.000 0.619 108 G N 1.892 110.398 108.800 -0.489 0.000 2.284 108 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.261 108 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.261 108 G C 0.022 175.011 174.900 0.149 0.000 0.997 108 G CA 0.110 45.156 45.100 -0.091 0.000 0.621 108 G HN 0.508 nan 8.290 nan 0.000 0.534 109 Y N 1.801 122.012 120.300 -0.149 0.000 2.442 109 Y HA 0.438 4.988 4.550 -0.000 0.000 0.330 109 Y C 2.005 177.861 175.900 -0.074 0.000 1.129 109 Y CA -0.471 57.576 58.100 -0.089 0.000 1.365 109 Y CB 0.896 39.313 38.460 -0.073 0.000 1.233 109 Y HN 0.104 nan 8.280 nan 0.000 0.529 110 S N 1.751 117.472 115.700 0.035 0.000 2.444 110 S HA -0.193 4.277 4.470 -0.000 0.000 0.244 110 S C 0.212 174.740 174.600 -0.120 0.000 1.025 110 S CA 1.511 59.657 58.200 -0.091 0.000 0.995 110 S CB -0.456 62.633 63.200 -0.184 0.000 0.781 110 S HN 0.557 nan 8.310 nan 0.000 0.496 111 H N -0.641 118.458 119.070 0.048 0.000 2.894 111 H HA 0.362 4.918 4.556 -0.000 0.000 0.367 111 H C -2.654 172.692 175.328 0.029 0.000 1.144 111 H CA -2.282 53.781 56.048 0.024 0.000 1.180 111 H CB 1.169 30.941 29.762 0.016 0.000 1.758 111 H HN -0.040 nan 8.280 nan 0.000 0.541 112 P HA 0.014 nan 4.420 nan 0.000 0.267 112 P C -0.426 176.865 177.300 -0.015 0.000 1.200 112 P CA -0.181 62.921 63.100 0.003 0.000 0.772 112 P CB 0.965 32.648 31.700 -0.029 0.000 0.855 113 V N 4.745 124.614 119.914 -0.075 0.000 2.350 113 V HA 0.282 4.402 4.120 -0.000 0.000 0.276 113 V C 0.720 176.751 176.094 -0.104 0.000 1.028 113 V CA -0.496 61.756 62.300 -0.080 0.000 0.860 113 V CB 0.665 32.404 31.823 -0.140 0.000 0.990 113 V HN 0.386 nan 8.190 nan 0.000 0.453 114 I N 6.084 126.608 120.570 -0.077 0.000 2.392 114 I HA 0.529 4.699 4.170 -0.000 0.000 0.295 114 I C -0.466 175.601 176.117 -0.083 0.000 0.985 114 I CA -0.417 60.828 61.300 -0.092 0.000 1.221 114 I CB 1.661 39.623 38.000 -0.064 0.000 1.366 114 I HN 0.435 nan 8.210 nan 0.000 0.467 115 I N 5.190 125.682 120.570 -0.129 0.000 2.533 115 I HA 0.307 4.477 4.170 -0.000 0.000 0.290 115 I C -0.369 175.755 176.117 0.011 0.000 1.056 115 I CA -0.492 60.764 61.300 -0.073 0.000 1.057 115 I CB 2.182 40.099 38.000 -0.138 0.000 1.240 115 I HN 0.586 nan 8.210 nan 0.000 0.423 116 E N 8.296 128.578 120.200 0.137 0.000 2.114 116 E HA 0.395 4.745 4.350 -0.000 0.000 0.266 116 E C -2.419 174.336 176.600 0.258 0.000 0.896 116 E CA -1.980 54.544 56.400 0.207 0.000 0.750 116 E CB 1.527 31.285 29.700 0.097 0.000 1.121 116 E HN 0.282 nan 8.360 nan 0.000 0.413 117 P HA 0.098 nan 4.420 nan 0.000 0.267 117 P C -2.370 174.925 177.300 -0.009 0.000 1.205 117 P CA -0.802 62.296 63.100 -0.003 0.000 0.765 117 P CB 0.579 32.118 31.700 -0.268 0.000 0.828 118 P HA 0.082 nan 4.420 nan 0.000 0.286 118 P C -0.155 177.125 177.300 -0.034 0.000 1.293 118 P CA -0.478 62.608 63.100 -0.024 0.000 0.770 118 P CB 0.377 32.062 31.700 -0.026 0.000 1.206 119 A N -0.289 122.518 122.820 -0.022 0.000 3.196 119 A HA 0.380 4.700 4.320 -0.000 0.000 0.275 119 A C 1.124 178.693 177.584 -0.025 0.000 2.036 119 A CA 0.624 52.649 52.037 -0.019 0.000 1.503 119 A CB -2.184 16.808 19.000 -0.012 0.000 0.918 119 A HN 0.843 nan 8.150 nan 0.000 0.599 120 G N -0.666 108.113 108.800 -0.035 0.000 2.263 120 G HA2 0.203 4.163 3.960 -0.000 0.000 0.207 120 G HA3 0.203 4.163 3.960 -0.000 0.000 0.207 120 G C -0.480 174.385 174.900 -0.058 0.000 1.072 120 G CA -0.112 44.967 45.100 -0.035 0.000 0.800 120 G HN 1.105 nan 8.290 nan 0.000 0.491 121 V N -0.004 119.856 119.914 -0.090 0.000 3.114 121 V HA 0.960 5.080 4.120 -0.000 0.000 0.308 121 V C 0.014 175.996 176.094 -0.187 0.000 1.168 121 V CA -0.227 61.980 62.300 -0.154 0.000 1.015 121 V CB 2.257 33.952 31.823 -0.213 0.000 1.050 121 V HN 1.127 nan 8.190 nan 0.000 0.433 122 T N -0.576 113.833 114.554 -0.241 0.000 3.032 122 T HA 0.711 5.061 4.350 -0.000 0.000 0.312 122 T C -1.143 173.415 174.700 -0.237 0.000 1.078 122 T CA -0.357 61.628 62.100 -0.191 0.000 1.028 122 T CB 1.086 69.914 68.868 -0.067 0.000 1.091 122 T HN 0.254 nan 8.240 nan 0.000 0.457 123 F N 1.871 121.819 119.950 -0.004 0.000 2.379 123 F HA 0.755 5.282 4.527 -0.000 0.000 0.332 123 F C 0.875 176.671 175.800 -0.007 0.000 1.096 123 F CA -0.321 57.674 58.000 -0.008 0.000 1.105 123 F CB 1.605 40.597 39.000 -0.013 0.000 1.189 123 F HN 1.044 nan 8.300 nan 0.000 0.515 124 A N 1.693 124.656 122.820 0.238 0.000 2.594 124 A HA 0.824 5.144 4.320 -0.000 0.000 0.295 124 A C -1.859 175.781 177.584 0.093 0.000 1.071 124 A CA -0.664 51.445 52.037 0.120 0.000 0.685 124 A CB 1.630 20.676 19.000 0.076 0.000 1.285 124 A HN 0.478 nan 8.150 nan 0.000 0.405 125 V N 2.754 122.699 119.914 0.051 0.000 2.733 125 V HA 0.538 4.658 4.120 -0.000 0.000 0.306 125 V C -1.649 174.457 176.094 0.020 0.000 1.084 125 V CA -0.691 61.625 62.300 0.027 0.000 0.905 125 V CB 1.725 33.551 31.823 0.005 0.000 1.010 125 V HN 0.973 nan 8.190 nan 0.000 0.424 126 P HA 0.174 nan 4.420 nan 0.000 0.203 126 P C -0.128 177.177 177.300 0.009 0.000 1.206 126 P CA 0.372 63.480 63.100 0.013 0.000 0.896 126 P CB 0.609 32.317 31.700 0.014 0.000 0.728 127 E N 1.657 121.861 120.200 0.008 0.000 2.191 127 E HA 0.269 4.619 4.350 -0.000 0.000 0.278 127 E C -2.114 174.489 176.600 0.004 0.000 0.972 127 E CA -2.641 53.763 56.400 0.006 0.000 0.804 127 E CB 1.223 30.927 29.700 0.007 0.000 1.110 127 E HN 0.120 nan 8.360 nan 0.000 0.394 128 P HA -0.142 nan 4.420 nan 0.000 0.316 128 P C 0.070 177.374 177.300 0.006 0.000 1.508 128 P CA 0.828 63.926 63.100 -0.004 0.000 0.741 128 P CB -0.446 31.250 31.700 -0.006 0.000 1.593 129 T N -4.546 110.014 114.554 0.010 0.000 3.130 129 T HA 0.214 4.564 4.350 -0.000 0.000 0.288 129 T C 0.410 175.117 174.700 0.013 0.000 0.936 129 T CA -0.481 61.630 62.100 0.019 0.000 0.897 129 T CB 0.523 69.402 68.868 0.019 0.000 1.178 129 T HN 0.121 nan 8.240 nan 0.000 0.543 130 R N 0.697 121.202 120.500 0.007 0.000 2.698 130 R HA 0.762 5.102 4.340 -0.000 0.000 0.275 130 R C -1.668 174.634 176.300 0.004 0.000 1.001 130 R CA -0.749 55.354 56.100 0.004 0.000 0.896 130 R CB 1.568 31.872 30.300 0.008 0.000 1.218 130 R HN 0.193 nan 8.270 nan 0.000 0.462 131 I N 0.794 121.365 120.570 0.001 0.000 3.264 131 I HA 0.512 4.682 4.170 -0.000 0.000 0.309 131 I C -0.914 175.223 176.117 0.033 0.000 1.099 131 I CA -0.938 60.373 61.300 0.019 0.000 0.989 131 I CB 2.216 40.222 38.000 0.011 0.000 1.250 131 I HN 0.605 nan 8.210 nan 0.000 0.478 132 D N 1.123 121.570 120.400 0.079 0.000 2.787 132 D HA 0.333 4.973 4.640 -0.000 0.000 0.215 132 D C -1.878 174.475 176.300 0.089 0.000 1.246 132 D CA -0.132 53.907 54.000 0.066 0.000 0.798 132 D CB 2.543 43.375 40.800 0.052 0.000 1.649 132 D HN 0.196 nan 8.370 nan 0.000 0.507 133 V N 2.273 122.201 119.914 0.023 0.000 2.340 133 V HA 0.393 4.513 4.120 -0.000 0.000 0.277 133 V C 0.653 176.720 176.094 -0.045 0.000 1.017 133 V CA -0.710 61.550 62.300 -0.066 0.000 0.820 133 V CB 0.711 32.482 31.823 -0.087 0.000 1.028 133 V HN 0.508 nan 8.190 nan 0.000 0.436 134 S N 3.122 118.793 115.700 -0.048 0.000 2.566 134 S HA 0.982 5.452 4.470 -0.000 0.000 0.277 134 S C 0.379 174.968 174.600 -0.019 0.000 1.150 134 S CA 0.574 58.771 58.200 -0.005 0.000 1.032 134 S CB 1.582 64.783 63.200 0.002 0.000 1.157 134 S HN 1.909 nan 8.310 nan 0.000 0.507 135 G N -0.482 108.329 108.800 0.019 0.000 2.359 135 G HA2 0.141 4.101 3.960 -0.000 0.000 0.303 135 G HA3 0.141 4.101 3.960 -0.000 0.000 0.303 135 G C -0.328 174.619 174.900 0.078 0.000 1.293 135 G CA -0.192 44.918 45.100 0.017 0.000 0.964 135 G HN 0.562 nan 8.290 nan 0.000 0.531 136 I N 0.137 120.742 120.570 0.058 0.000 2.405 136 I HA 0.221 4.391 4.170 -0.000 0.000 0.236 136 I C 1.233 177.425 176.117 0.125 0.000 1.071 136 I CA 0.865 62.221 61.300 0.094 0.000 1.398 136 I CB -0.376 37.653 38.000 0.048 0.000 1.162 136 I HN 0.528 nan 8.210 nan 0.000 0.432 137 D N 1.750 122.167 120.400 0.030 0.000 2.346 137 D HA -0.016 4.624 4.640 -0.000 0.000 0.260 137 D C 1.337 177.540 176.300 -0.161 0.000 1.252 137 D CA 0.241 54.218 54.000 -0.038 0.000 0.895 137 D CB 0.661 41.432 40.800 -0.048 0.000 1.097 137 D HN 0.144 nan 8.370 nan 0.000 0.489 138 K N 3.000 123.168 120.400 -0.387 0.000 2.107 138 K HA -0.302 4.018 4.320 -0.000 0.000 0.211 138 K C 1.405 177.789 176.600 -0.361 0.000 1.049 138 K CA 1.599 57.424 56.287 -0.770 0.000 0.927 138 K CB 0.130 31.991 32.500 -1.065 0.000 0.714 138 K HN 0.610 nan 8.250 nan 0.000 0.452 139 Q N 0.481 120.144 119.800 -0.227 0.000 1.806 139 Q HA -0.206 4.134 4.340 -0.000 0.000 0.277 139 Q C 2.224 178.161 176.000 -0.105 0.000 0.993 139 Q CA 1.918 57.639 55.803 -0.138 0.000 0.888 139 Q CB -0.491 28.186 28.738 -0.102 0.000 0.941 139 Q HN 0.285 nan 8.270 nan 0.000 0.420 140 L N 0.370 121.542 121.223 -0.085 0.000 2.143 140 L HA -0.382 3.958 4.340 -0.000 0.000 0.231 140 L C 2.494 179.323 176.870 -0.068 0.000 1.106 140 L CA 1.616 56.416 54.840 -0.067 0.000 0.827 140 L CB -1.139 40.880 42.059 -0.066 0.000 0.915 140 L HN 0.215 nan 8.230 nan 0.000 0.448 141 V N -0.095 119.769 119.914 -0.083 0.000 2.231 141 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 141 V C 2.580 178.651 176.094 -0.039 0.000 1.054 141 V CA 2.332 64.590 62.300 -0.070 0.000 1.015 141 V CB -1.442 30.345 31.823 -0.060 0.000 0.638 141 V HN 0.638 nan 8.190 nan 0.000 0.444 142 G N -0.754 108.023 108.800 -0.038 0.000 2.421 142 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.216 142 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.216 142 G C 1.326 176.235 174.900 0.015 0.000 1.171 142 G CA 0.632 45.740 45.100 0.013 0.000 0.775 142 G HN 0.617 nan 8.290 nan 0.000 0.543 143 Q N -0.216 119.576 119.800 -0.015 0.000 2.594 143 Q HA 0.108 4.448 4.340 -0.000 0.000 0.219 143 Q C 1.358 177.357 176.000 -0.002 0.000 0.980 143 Q CA 0.253 56.050 55.803 -0.009 0.000 0.962 143 Q CB 0.108 28.829 28.738 -0.027 0.000 0.987 143 Q HN 0.468 nan 8.270 nan 0.000 0.553 144 V N -1.978 117.936 119.914 0.001 0.000 3.151 144 V HA 0.078 4.198 4.120 -0.000 0.000 0.235 144 V C 1.605 177.719 176.094 0.033 0.000 1.501 144 V CA 0.733 63.038 62.300 0.009 0.000 1.211 144 V CB 0.093 31.897 31.823 -0.030 0.000 1.049 144 V HN 0.230 nan 8.190 nan 0.000 0.455 145 A N 0.686 123.516 122.820 0.016 0.000 2.070 145 A HA 0.002 4.322 4.320 -0.000 0.000 0.220 145 A C 2.233 179.828 177.584 0.018 0.000 1.159 145 A CA 2.130 54.173 52.037 0.010 0.000 0.656 145 A CB -0.425 18.561 19.000 -0.024 0.000 0.800 145 A HN 0.640 nan 8.150 nan 0.000 0.453 146 A N 1.012 123.860 122.820 0.047 0.000 1.835 146 A HA -0.212 4.108 4.320 -0.000 0.000 0.215 146 A C 1.826 179.441 177.584 0.051 0.000 1.199 146 A CA 1.604 53.679 52.037 0.064 0.000 0.615 146 A CB -0.755 18.283 19.000 0.063 0.000 0.838 146 A HN 0.543 nan 8.150 nan 0.000 0.444 147 N N 0.066 118.797 118.700 0.051 0.000 2.322 147 N HA -0.142 4.598 4.740 -0.000 0.000 0.189 147 N C 1.510 177.052 175.510 0.053 0.000 1.012 147 N CA 1.635 54.717 53.050 0.053 0.000 0.880 147 N CB -0.392 38.131 38.487 0.060 0.000 0.967 147 N HN 0.332 nan 8.380 nan 0.000 0.439 148 V N 0.418 120.366 119.914 0.057 0.000 2.685 148 V HA 0.012 4.132 4.120 -0.000 0.000 0.244 148 V C 2.293 178.388 176.094 0.003 0.000 1.054 148 V CA 0.640 62.962 62.300 0.037 0.000 1.076 148 V CB -0.234 31.638 31.823 0.080 0.000 0.725 148 V HN 0.191 nan 8.190 nan 0.000 0.467 149 R N 0.356 120.858 120.500 0.002 0.000 2.280 149 R HA -0.047 4.293 4.340 -0.000 0.000 0.207 149 R C 1.963 178.285 176.300 0.038 0.000 1.043 149 R CA 0.909 57.010 56.100 0.001 0.000 1.006 149 R CB 0.078 30.382 30.300 0.007 0.000 0.885 149 R HN 0.452 nan 8.270 nan 0.000 0.467 150 K N -0.607 119.817 120.400 0.041 0.000 2.323 150 K HA 0.057 4.377 4.320 -0.000 0.000 0.197 150 K C 1.644 178.276 176.600 0.053 0.000 1.043 150 K CA 0.371 56.691 56.287 0.054 0.000 0.997 150 K CB 0.462 32.994 32.500 0.054 0.000 0.807 150 K HN -0.022 nan 8.250 nan 0.000 0.497 151 V N 1.240 121.168 119.914 0.022 0.000 2.794 151 V HA -0.195 3.925 4.120 -0.000 0.000 0.260 151 V C 0.558 176.647 176.094 -0.010 0.000 1.103 151 V CA 1.234 63.529 62.300 -0.009 0.000 1.125 151 V CB -0.728 31.043 31.823 -0.086 0.000 0.702 151 V HN 0.297 nan 8.190 nan 0.000 0.494 152 R N -0.083 120.435 120.500 0.031 0.000 3.072 152 R HA 0.274 4.614 4.340 -0.000 0.000 0.293 152 R C -0.761 175.605 176.300 0.110 0.000 1.210 152 R CA -0.286 55.866 56.100 0.087 0.000 1.121 152 R CB 0.641 30.968 30.300 0.045 0.000 1.286 152 R HN 0.195 nan 8.270 nan 0.000 0.393 153 K N 4.083 124.554 120.400 0.120 0.000 2.120 153 K HA 0.418 4.738 4.320 -0.000 0.000 0.245 153 K C -2.266 174.404 176.600 0.118 0.000 1.024 153 K CA -1.744 54.608 56.287 0.107 0.000 0.906 153 K CB 0.530 33.088 32.500 0.096 0.000 1.051 153 K HN 0.341 nan 8.250 nan 0.000 0.491 154 P HA 0.042 nan 4.420 nan 0.000 0.282 154 P C -1.336 176.019 177.300 0.093 0.000 1.249 154 P CA -0.407 62.745 63.100 0.087 0.000 0.806 154 P CB 0.589 32.329 31.700 0.066 0.000 0.984 155 D N 1.039 121.507 120.400 0.112 0.000 2.253 155 D HA 0.185 4.825 4.640 -0.000 0.000 0.249 155 D C 0.159 176.507 176.300 0.081 0.000 1.049 155 D CA -0.844 53.241 54.000 0.141 0.000 0.929 155 D CB 1.285 42.225 40.800 0.233 0.000 1.176 155 D HN 0.258 nan 8.370 nan 0.000 0.437 156 A N 1.296 124.123 122.820 0.012 0.000 2.268 156 A HA 0.054 4.374 4.320 -0.000 0.000 0.221 156 A C -0.131 177.149 177.584 -0.507 0.000 1.287 156 A CA 0.165 52.049 52.037 -0.255 0.000 0.902 156 A CB -0.907 17.862 19.000 -0.385 0.000 0.877 156 A HN 0.594 nan 8.150 nan 0.000 0.487 157 Y N -3.746 116.515 120.300 -0.065 0.000 2.648 157 Y HA 0.224 4.774 4.550 -0.000 0.000 0.270 157 Y C 1.153 176.761 175.900 -0.487 0.000 1.043 157 Y CA -0.257 57.710 58.100 -0.222 0.000 1.238 157 Y CB 0.749 39.108 38.460 -0.168 0.000 1.385 157 Y HN 0.509 nan 8.280 nan 0.000 0.569 158 H N -1.532 117.617 119.070 0.130 0.000 3.749 158 H HA 0.190 4.746 4.556 -0.000 0.000 0.266 158 H C 1.316 176.648 175.328 0.007 0.000 1.123 158 H CA 0.222 56.302 56.048 0.052 0.000 1.189 158 H CB 0.632 30.417 29.762 0.038 0.000 1.731 158 H HN 0.210 nan 8.280 nan 0.000 0.863 159 G N 3.306 112.172 108.800 0.110 0.000 2.396 159 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.288 159 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.288 159 G C 0.408 175.322 174.900 0.023 0.000 0.926 159 G CA 1.073 46.208 45.100 0.058 0.000 1.211 159 G HN 0.325 nan 8.290 nan 0.000 0.496 160 K N 0.008 120.416 120.400 0.013 0.000 2.679 160 K HA 0.606 4.926 4.320 -0.000 0.000 0.280 160 K C 1.452 178.039 176.600 -0.021 0.000 1.040 160 K CA -0.121 56.089 56.287 -0.129 0.000 1.002 160 K CB -0.073 32.301 32.500 -0.211 0.000 1.276 160 K HN 1.354 nan 8.250 nan 0.000 0.492 161 G N -0.205 108.617 108.800 0.037 0.000 2.992 161 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.340 161 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.340 161 G C -0.094 174.882 174.900 0.127 0.000 1.539 161 G CA -0.485 44.784 45.100 0.281 0.000 0.997 161 G HN 0.340 nan 8.290 nan 0.000 0.561 162 V N 1.123 121.106 119.914 0.115 0.000 3.233 162 V HA 0.335 4.455 4.120 -0.000 0.000 0.290 162 V C 1.089 177.199 176.094 0.027 0.000 1.275 162 V CA 1.994 64.317 62.300 0.037 0.000 1.375 162 V CB 0.264 32.087 31.823 -0.001 0.000 0.980 162 V HN 1.580 nan 8.190 nan 0.000 0.521 163 R N 1.373 121.864 120.500 -0.014 0.000 2.789 163 R HA 0.452 4.792 4.340 -0.000 0.000 0.279 163 R C -1.773 174.508 176.300 -0.032 0.000 1.010 163 R CA -0.936 55.184 56.100 0.034 0.000 0.855 163 R CB 0.617 30.961 30.300 0.074 0.000 1.312 163 R HN 0.211 nan 8.270 nan 0.000 0.479 164 F N 2.219 122.183 119.950 0.024 0.000 2.329 164 F HA 0.232 4.759 4.527 -0.000 0.000 0.362 164 F C 1.407 177.218 175.800 0.019 0.000 1.113 164 F CA -0.156 57.858 58.000 0.023 0.000 1.212 164 F CB 1.018 40.031 39.000 0.021 0.000 1.509 164 F HN 0.532 nan 8.300 nan 0.000 0.546 165 V N 1.828 121.819 119.914 0.130 0.000 2.527 165 V HA -0.424 3.696 4.120 -0.000 0.000 0.196 165 V C 1.923 178.075 176.094 0.097 0.000 0.953 165 V CA 2.131 64.486 62.300 0.092 0.000 1.142 165 V CB -1.634 30.238 31.823 0.081 0.000 1.037 165 V HN 0.819 nan 8.190 nan 0.000 0.486 166 G N 1.409 110.272 108.800 0.106 0.000 3.197 166 G HA2 0.345 4.305 3.960 -0.000 0.000 0.257 166 G HA3 0.345 4.305 3.960 -0.000 0.000 0.257 166 G C -0.147 174.802 174.900 0.080 0.000 0.835 166 G CA 0.234 45.377 45.100 0.073 0.000 2.001 166 G HN 0.698 nan 8.290 nan 0.000 0.625 167 E N 0.289 120.546 120.200 0.094 0.000 2.175 167 E HA 0.329 4.679 4.350 -0.000 0.000 0.278 167 E C -0.061 176.569 176.600 0.049 0.000 0.969 167 E CA -0.607 55.850 56.400 0.095 0.000 0.796 167 E CB 0.971 30.757 29.700 0.144 0.000 1.104 167 E HN 0.309 nan 8.360 nan 0.000 0.395 168 Q N 5.253 125.069 119.800 0.027 0.000 2.430 168 Q HA 0.323 4.663 4.340 -0.000 0.000 0.245 168 Q C -0.956 175.050 176.000 0.009 0.000 1.021 168 Q CA -0.394 55.416 55.803 0.011 0.000 0.867 168 Q CB 0.451 29.188 28.738 -0.002 0.000 1.210 168 Q HN 0.511 nan 8.270 nan 0.000 0.487 169 I N 3.797 124.372 120.570 0.009 0.000 2.595 169 I HA 0.354 4.524 4.170 -0.000 0.000 0.275 169 I C 0.085 176.194 176.117 -0.014 0.000 1.092 169 I CA -0.477 60.824 61.300 0.002 0.000 1.145 169 I CB 0.551 38.561 38.000 0.016 0.000 1.276 169 I HN 0.577 nan 8.210 nan 0.000 0.497 170 A N 6.142 128.945 122.820 -0.027 0.000 2.406 170 A HA 0.609 4.929 4.320 -0.000 0.000 0.243 170 A C -0.295 177.248 177.584 -0.068 0.000 1.082 170 A CA -0.087 51.926 52.037 -0.041 0.000 0.786 170 A CB 0.472 19.446 19.000 -0.043 0.000 1.029 170 A HN 0.538 nan 8.150 nan 0.000 0.495 171 L N 1.116 122.290 121.223 -0.081 0.000 2.317 171 L HA 0.376 4.716 4.340 -0.000 0.000 0.281 171 L C 1.553 178.323 176.870 -0.167 0.000 1.024 171 L CA -0.160 54.601 54.840 -0.131 0.000 0.810 171 L CB 1.371 43.361 42.059 -0.115 0.000 1.240 171 L HN 0.986 nan 8.230 nan 0.000 0.427 172 K N 3.549 123.773 120.400 -0.294 0.000 2.009 172 K HA 0.053 4.373 4.320 -0.000 0.000 0.210 172 K C 0.128 176.632 176.600 -0.160 0.000 1.049 172 K CA 1.280 57.391 56.287 -0.293 0.000 0.929 172 K CB -0.007 32.148 32.500 -0.575 0.000 0.714 172 K HN 0.841 nan 8.250 nan 0.000 0.440 173 A N -0.979 121.771 122.820 -0.117 0.000 2.432 173 A HA 0.030 4.350 4.320 -0.000 0.000 0.685 173 A C 0.157 177.804 177.584 0.106 0.000 0.141 173 A CA 0.260 52.303 52.037 0.011 0.000 0.039 173 A CB -1.618 17.369 19.000 -0.022 0.000 3.967 173 A HN 0.600 nan 8.150 nan 0.000 0.547 174 G N 2.263 111.177 108.800 0.191 0.000 3.134 174 G HA2 0.594 4.554 3.960 -0.000 0.000 0.158 174 G HA3 0.594 4.554 3.960 -0.000 0.000 0.158 174 G C 0.354 175.295 174.900 0.068 0.000 1.334 174 G CA -0.069 45.128 45.100 0.163 0.000 1.001 174 G HN 0.898 nan 8.290 nan 0.000 0.600 175 K N 0.000 120.423 120.400 0.039 0.000 2.780 175 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 175 K CA 0.000 56.300 56.287 0.022 0.000 0.838 175 K CB 0.000 32.504 32.500 0.007 0.000 1.064 175 K HN 0.000 nan 8.250 nan 0.000 0.543