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_H DATA FIRST_RESID 1 DATA SEQUENCE MIMPQSRLDV ADNSGAREIM CIRVLNSGIG GKGLTTGGGG NKRYAHVGDI DATA SEQUENCE IVASVKDAAP RGAVKAGDVV KAVVVRTSHA IKRADGSTIR FDRNAAVIIN DATA SEQUENCE NQGEPRGTRV FGPVARELRD RRFMKIVSLA PEVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.273 176.300 -0.045 0.000 1.140 1 M CA 0.000 55.149 55.300 -0.252 0.000 0.988 1 M CB 0.000 32.365 32.600 -0.391 0.000 1.302 2 I N 2.751 123.323 120.570 0.002 0.000 2.428 2 I HA 0.791 4.961 4.170 0.000 0.000 0.296 2 I C -0.461 175.693 176.117 0.062 0.000 0.985 2 I CA -0.345 60.973 61.300 0.030 0.000 1.260 2 I CB 1.235 39.237 38.000 0.004 0.000 1.389 2 I HN 0.866 nan 8.210 nan 0.000 0.484 3 M N 5.663 125.294 119.600 0.052 0.000 2.682 3 M HA 0.576 5.056 4.480 0.000 0.000 0.272 3 M C -3.035 173.262 176.300 -0.005 0.000 1.232 3 M CA -1.856 53.453 55.300 0.015 0.000 0.849 3 M CB 1.760 34.394 32.600 0.057 0.000 1.695 3 M HN 0.003 nan 8.290 nan 0.000 0.481 4 P HA 0.005 nan 4.420 nan 0.000 0.263 4 P C -0.358 176.935 177.300 -0.011 0.000 1.168 4 P CA 1.013 64.098 63.100 -0.026 0.000 0.759 4 P CB 0.323 31.998 31.700 -0.041 0.000 0.782 5 Q N -0.336 119.459 119.800 -0.008 0.000 2.342 5 Q HA -0.190 4.150 4.340 0.000 0.000 0.196 5 Q C -0.060 175.943 176.000 0.005 0.000 0.629 5 Q CA 1.593 57.396 55.803 -0.001 0.000 1.365 5 Q CB -2.112 26.626 28.738 -0.000 0.000 1.406 5 Q HN 0.405 nan 8.270 nan 0.000 0.840 6 S N 0.135 115.840 115.700 0.007 0.000 2.422 6 S HA 0.561 5.031 4.470 0.000 0.000 0.298 6 S C -0.394 174.211 174.600 0.008 0.000 1.118 6 S CA -0.579 57.629 58.200 0.013 0.000 1.083 6 S CB 0.468 63.682 63.200 0.023 0.000 0.971 6 S HN 0.269 nan 8.310 nan 0.000 0.478 7 R N 3.854 124.358 120.500 0.007 0.000 2.340 7 R HA 0.456 4.796 4.340 0.000 0.000 0.300 7 R C -0.391 175.911 176.300 0.003 0.000 1.069 7 R CA -0.177 55.925 56.100 0.003 0.000 0.984 7 R CB 0.590 30.891 30.300 0.002 0.000 1.003 7 R HN 0.548 nan 8.270 nan 0.000 0.459 8 L N 1.653 122.875 121.223 -0.002 0.000 2.331 8 L HA 0.425 4.765 4.340 0.000 0.000 0.268 8 L C -0.256 176.609 176.870 -0.009 0.000 1.015 8 L CA -1.146 53.692 54.840 -0.004 0.000 0.807 8 L CB 1.498 43.552 42.059 -0.008 0.000 1.293 8 L HN 0.463 nan 8.230 nan 0.000 0.451 9 D N 0.068 120.461 120.400 -0.012 0.000 2.294 9 D HA 0.410 5.050 4.640 0.000 0.000 0.250 9 D C -0.588 175.696 176.300 -0.026 0.000 1.058 9 D CA -0.193 53.797 54.000 -0.017 0.000 0.950 9 D CB 1.913 42.706 40.800 -0.012 0.000 1.158 9 D HN -0.008 nan 8.370 nan 0.000 0.453 10 V N 0.783 120.674 119.914 -0.038 0.000 2.394 10 V HA 0.529 4.649 4.120 0.000 0.000 0.282 10 V C 0.553 176.615 176.094 -0.053 0.000 1.031 10 V CA -0.795 61.479 62.300 -0.044 0.000 0.881 10 V CB 1.355 33.145 31.823 -0.056 0.000 0.982 10 V HN 0.704 nan 8.190 nan 0.000 0.451 11 A N 3.693 126.497 122.820 -0.026 0.000 3.012 11 A HA 0.567 4.887 4.320 0.000 0.000 0.295 11 A C 0.089 177.697 177.584 0.041 0.000 1.338 11 A CA -0.238 51.806 52.037 0.012 0.000 0.981 11 A CB -0.743 18.273 19.000 0.026 0.000 1.091 11 A HN 0.948 nan 8.150 nan 0.000 0.602 12 D N -2.410 117.956 120.400 -0.057 0.000 2.664 12 D HA 0.208 4.848 4.640 0.000 0.000 0.292 12 D C -0.273 175.901 176.300 -0.211 0.000 1.214 12 D CA -0.546 53.426 54.000 -0.046 0.000 0.932 12 D CB -0.036 40.772 40.800 0.013 0.000 1.420 12 D HN -0.007 nan 8.370 nan 0.000 0.471 13 N N -1.105 117.511 118.700 -0.141 0.000 2.235 13 N HA 0.028 4.768 4.740 0.000 0.000 0.209 13 N C 0.942 176.401 175.510 -0.084 0.000 1.122 13 N CA 0.271 53.219 53.050 -0.170 0.000 0.845 13 N CB 0.116 38.557 38.487 -0.077 0.000 1.004 13 N HN 0.355 nan 8.380 nan 0.000 0.499 14 S N -0.848 114.817 115.700 -0.059 0.000 2.461 14 S HA -0.085 4.385 4.470 0.000 0.000 0.246 14 S C 1.774 176.348 174.600 -0.043 0.000 1.007 14 S CA 1.209 59.388 58.200 -0.036 0.000 0.976 14 S CB -0.937 62.246 63.200 -0.027 0.000 0.763 14 S HN 0.722 nan 8.310 nan 0.000 0.508 15 G N 0.508 109.268 108.800 -0.067 0.000 2.279 15 G HA2 -0.045 3.915 3.960 0.000 0.000 0.223 15 G HA3 -0.045 3.915 3.960 0.000 0.000 0.223 15 G C 0.246 175.110 174.900 -0.059 0.000 1.015 15 G CA -0.068 44.997 45.100 -0.059 0.000 0.621 15 G HN 1.474 nan 8.290 nan 0.000 0.506 16 A N 0.251 123.038 122.820 -0.054 0.000 2.388 16 A HA 0.782 5.102 4.320 0.000 0.000 0.257 16 A C 1.180 178.727 177.584 -0.061 0.000 1.095 16 A CA 0.859 52.868 52.037 -0.047 0.000 0.791 16 A CB 0.438 19.417 19.000 -0.035 0.000 1.029 16 A HN 0.448 nan 8.150 nan 0.000 0.489 17 R N 0.376 120.846 120.500 -0.051 0.000 2.084 17 R HA 0.179 4.519 4.340 0.000 0.000 0.209 17 R C 0.433 176.708 176.300 -0.042 0.000 1.173 17 R CA 0.662 56.728 56.100 -0.056 0.000 1.053 17 R CB 0.239 30.511 30.300 -0.046 0.000 0.948 17 R HN 0.872 nan 8.270 nan 0.000 0.460 18 E N 1.078 121.260 120.200 -0.030 0.000 2.288 18 E HA 0.448 4.798 4.350 0.000 0.000 0.268 18 E C -1.336 175.254 176.600 -0.018 0.000 0.885 18 E CA -0.700 55.688 56.400 -0.021 0.000 0.767 18 E CB 1.946 31.637 29.700 -0.016 0.000 1.220 18 E HN 0.178 nan 8.360 nan 0.000 0.427 19 I N 0.331 120.893 120.570 -0.014 0.000 2.722 19 I HA 0.492 4.662 4.170 0.000 0.000 0.295 19 I C -1.083 175.029 176.117 -0.007 0.000 1.161 19 I CA -1.156 60.138 61.300 -0.011 0.000 1.032 19 I CB 2.073 40.066 38.000 -0.011 0.000 1.244 19 I HN 0.589 nan 8.210 nan 0.000 0.421 20 M N 5.065 124.661 119.600 -0.007 0.000 2.318 20 M HA 0.446 4.926 4.480 0.000 0.000 0.347 20 M C -0.242 176.055 176.300 -0.006 0.000 1.175 20 M CA -0.195 55.102 55.300 -0.005 0.000 1.075 20 M CB 1.447 34.044 32.600 -0.005 0.000 1.614 20 M HN 0.964 nan 8.290 nan 0.000 0.456 21 C N 4.350 123.647 119.300 -0.005 0.000 2.639 21 C HA 0.332 4.792 4.460 0.000 0.000 0.360 21 C C 1.233 176.216 174.990 -0.011 0.000 1.351 21 C CA -0.220 58.793 59.018 -0.008 0.000 2.408 21 C CB 0.054 27.789 27.740 -0.009 0.000 2.517 21 C HN 1.023 nan 8.230 nan 0.000 0.696 22 I N -0.221 120.340 120.570 -0.014 0.000 4.420 22 I HA 0.320 4.490 4.170 0.000 0.000 0.292 22 I C 0.344 176.448 176.117 -0.023 0.000 1.153 22 I CA -0.009 61.281 61.300 -0.016 0.000 1.315 22 I CB 0.137 38.130 38.000 -0.012 0.000 1.616 22 I HN 0.635 nan 8.210 nan 0.000 0.450 23 R N 0.493 120.979 120.500 -0.023 0.000 2.561 23 R HA 0.396 4.736 4.340 0.000 0.000 0.266 23 R C -1.568 174.714 176.300 -0.031 0.000 1.091 23 R CA -0.458 55.623 56.100 -0.031 0.000 0.927 23 R CB 2.390 32.674 30.300 -0.027 0.000 1.240 23 R HN -0.175 nan 8.270 nan 0.000 0.449 24 V N 6.239 126.125 119.914 -0.046 0.000 2.370 24 V HA 0.177 4.297 4.120 0.000 0.000 0.257 24 V C 0.179 176.253 176.094 -0.033 0.000 1.064 24 V CA -0.228 62.044 62.300 -0.047 0.000 0.975 24 V CB 0.282 32.056 31.823 -0.082 0.000 1.067 24 V HN 0.495 nan 8.190 nan 0.000 0.485 25 L N 3.709 124.925 121.223 -0.013 0.000 2.418 25 L HA 0.350 4.690 4.340 0.000 0.000 0.265 25 L C 0.812 177.686 176.870 0.006 0.000 1.143 25 L CA -0.088 54.751 54.840 -0.001 0.000 0.809 25 L CB 0.154 42.221 42.059 0.013 0.000 1.124 25 L HN 0.516 nan 8.230 nan 0.000 0.456 26 N N 0.548 119.255 118.700 0.012 0.000 2.739 26 N HA 0.024 4.764 4.740 0.000 0.000 0.266 26 N C -0.208 175.330 175.510 0.046 0.000 1.168 26 N CA -0.210 52.853 53.050 0.023 0.000 1.055 26 N CB 0.031 38.530 38.487 0.021 0.000 1.393 26 N HN 0.644 nan 8.380 nan 0.000 0.514 27 S N 1.448 117.186 115.700 0.063 0.000 3.502 27 S HA -0.159 4.311 4.470 0.000 0.000 0.324 27 S C 1.055 175.733 174.600 0.131 0.000 0.612 27 S CA 0.123 58.394 58.200 0.118 0.000 1.910 27 S CB -1.076 62.200 63.200 0.126 0.000 1.166 27 S HN 0.586 nan 8.310 nan 0.000 0.543 28 G N 2.414 111.270 108.800 0.094 0.000 3.574 28 G HA2 0.367 4.327 3.960 0.000 0.000 0.262 28 G HA3 0.367 4.327 3.960 0.000 0.000 0.262 28 G C 0.062 174.994 174.900 0.053 0.000 1.231 28 G CA -0.704 44.438 45.100 0.069 0.000 1.608 28 G HN 0.847 nan 8.290 nan 0.000 0.628 29 I N 0.975 121.596 120.570 0.085 0.000 2.575 29 I HA 0.586 4.756 4.170 0.000 0.000 0.285 29 I C 0.589 176.717 176.117 0.018 0.000 1.085 29 I CA 0.698 61.992 61.300 -0.011 0.000 1.403 29 I CB 0.824 38.749 38.000 -0.124 0.000 1.409 29 I HN 0.338 nan 8.210 nan 0.000 0.557 30 G N 3.500 112.291 108.800 -0.016 0.000 2.350 30 G HA2 0.442 4.402 3.960 0.000 0.000 0.304 30 G HA3 0.442 4.402 3.960 0.000 0.000 0.304 30 G C -0.177 174.718 174.900 -0.009 0.000 1.421 30 G CA -0.253 44.848 45.100 0.001 0.000 0.934 30 G HN 1.384 nan 8.290 nan 0.000 0.632 31 G N 0.212 109.011 108.800 -0.003 0.000 2.634 31 G HA2 -0.323 3.637 3.960 0.000 0.000 0.318 31 G HA3 -0.323 3.637 3.960 0.000 0.000 0.318 31 G C 1.155 176.047 174.900 -0.013 0.000 1.207 31 G CA 1.740 46.837 45.100 -0.005 0.000 0.987 31 G HN 1.007 nan 8.290 nan 0.000 0.547 32 K N 0.502 120.894 120.400 -0.015 0.000 2.558 32 K HA 0.396 4.716 4.320 0.000 0.000 0.191 32 K C 2.056 178.638 176.600 -0.029 0.000 1.085 32 K CA 0.322 56.598 56.287 -0.019 0.000 1.163 32 K CB -0.769 31.723 32.500 -0.015 0.000 1.559 32 K HN 0.670 nan 8.250 nan 0.000 0.466 33 G N 1.110 109.892 108.800 -0.029 0.000 2.481 33 G HA2 0.176 4.136 3.960 0.000 0.000 0.251 33 G HA3 0.176 4.136 3.960 0.000 0.000 0.251 33 G C -0.270 174.602 174.900 -0.047 0.000 1.492 33 G CA -0.533 44.543 45.100 -0.040 0.000 1.060 33 G HN 0.155 nan 8.290 nan 0.000 0.553 34 L N 0.767 121.959 121.223 -0.051 0.000 2.397 34 L HA 0.277 4.617 4.340 0.000 0.000 0.271 34 L C 1.344 178.201 176.870 -0.021 0.000 1.148 34 L CA -0.548 54.263 54.840 -0.048 0.000 0.825 34 L CB 1.152 43.181 42.059 -0.050 0.000 1.117 34 L HN 0.711 nan 8.230 nan 0.000 0.456 35 T N -1.390 113.161 114.554 -0.007 0.000 2.816 35 T HA 0.257 4.607 4.350 0.000 0.000 0.282 35 T C 0.252 174.956 174.700 0.007 0.000 0.993 35 T CA -0.828 61.274 62.100 0.003 0.000 0.994 35 T CB 1.007 69.881 68.868 0.011 0.000 1.025 35 T HN 0.654 nan 8.240 nan 0.000 0.529 36 T N -0.373 114.185 114.554 0.006 0.000 2.794 36 T HA 0.512 4.862 4.350 0.000 0.000 0.296 36 T C 1.047 175.753 174.700 0.011 0.000 0.949 36 T CA -0.486 61.617 62.100 0.006 0.000 1.101 36 T CB 0.072 68.942 68.868 0.003 0.000 0.905 36 T HN 1.088 nan 8.240 nan 0.000 0.516 37 G N 1.660 110.467 108.800 0.011 0.000 2.638 37 G HA2 0.302 4.262 3.960 0.000 0.000 0.227 37 G HA3 0.302 4.262 3.960 0.000 0.000 0.227 37 G C 0.631 175.538 174.900 0.012 0.000 1.096 37 G CA -0.407 44.701 45.100 0.012 0.000 0.866 37 G HN 1.314 nan 8.290 nan 0.000 0.493 38 G N 0.461 109.270 108.800 0.015 0.000 4.649 38 G HA2 0.710 4.670 3.960 0.000 0.000 0.312 38 G HA3 0.710 4.670 3.960 0.000 0.000 0.312 38 G C 0.399 175.305 174.900 0.010 0.000 1.403 38 G CA 0.574 45.683 45.100 0.014 0.000 1.248 38 G HN 1.828 nan 8.290 nan 0.000 0.581 39 G N -1.043 107.759 108.800 0.004 0.000 2.335 39 G HA2 0.425 4.385 3.960 0.000 0.000 0.592 39 G HA3 0.425 4.385 3.960 0.000 0.000 0.592 39 G C 0.340 175.236 174.900 -0.007 0.000 1.442 39 G CA -0.094 45.006 45.100 -0.000 0.000 0.976 39 G HN 0.945 nan 8.290 nan 0.000 0.652 40 G N -0.528 108.265 108.800 -0.011 0.000 3.393 40 G HA2 0.421 4.381 3.960 0.000 0.000 0.255 40 G HA3 0.421 4.381 3.960 0.000 0.000 0.255 40 G C 0.606 175.490 174.900 -0.027 0.000 1.097 40 G CA 0.775 45.865 45.100 -0.017 0.000 0.780 40 G HN 0.953 nan 8.290 nan 0.000 0.540 41 N N -0.079 118.604 118.700 -0.028 0.000 2.929 41 N HA 0.367 5.107 4.740 0.000 0.000 0.301 41 N C -0.418 175.058 175.510 -0.055 0.000 1.344 41 N CA -0.696 52.328 53.050 -0.043 0.000 0.726 41 N CB 0.282 38.750 38.487 -0.033 0.000 1.192 41 N HN -0.069 nan 8.380 nan 0.000 0.444 42 K N 0.785 121.150 120.400 -0.059 0.000 6.692 42 K HA -0.164 4.156 4.320 0.000 0.000 0.775 42 K C 0.161 176.674 176.600 -0.144 0.000 2.128 42 K CA 0.455 56.699 56.287 -0.071 0.000 1.684 42 K CB -0.297 32.176 32.500 -0.045 0.000 1.997 42 K HN 0.749 nan 8.250 nan 0.000 0.306 43 R N 2.041 122.398 120.500 -0.239 0.000 2.237 43 R HA 0.137 4.477 4.340 0.000 0.000 0.195 43 R C -0.104 175.802 176.300 -0.657 0.000 0.956 43 R CA 0.247 56.067 56.100 -0.466 0.000 1.029 43 R CB 0.240 30.155 30.300 -0.641 0.000 0.972 43 R HN 0.345 nan 8.270 nan 0.000 0.493 44 Y N 0.794 120.986 120.300 -0.180 0.000 2.409 44 Y HA 0.598 5.148 4.550 0.000 0.000 0.343 44 Y C -0.308 175.287 175.900 -0.508 0.000 0.973 44 Y CA -1.876 56.039 58.100 -0.309 0.000 1.064 44 Y CB 1.991 40.256 38.460 -0.325 0.000 1.207 44 Y HN 0.056 nan 8.280 nan 0.000 0.452 45 A N 3.975 126.680 122.820 -0.192 0.000 2.269 45 A HA 0.512 4.832 4.320 0.000 0.000 0.302 45 A C -0.870 176.589 177.584 -0.210 0.000 1.266 45 A CA -0.545 51.368 52.037 -0.207 0.000 0.894 45 A CB -0.167 18.784 19.000 -0.081 0.000 1.147 45 A HN 0.741 nan 8.150 nan 0.000 0.537 46 H N 1.756 120.836 119.070 0.016 0.000 2.458 46 H HA 0.254 4.810 4.556 0.000 0.000 0.330 46 H C 0.379 175.705 175.328 -0.004 0.000 1.111 46 H CA -0.783 55.270 56.048 0.008 0.000 1.245 46 H CB 1.442 31.216 29.762 0.020 0.000 1.456 46 H HN 0.414 nan 8.280 nan 0.000 0.488 47 V N 2.058 122.050 119.914 0.129 0.000 2.988 47 V HA -0.174 3.946 4.120 0.000 0.000 0.272 47 V C 1.379 177.451 176.094 -0.036 0.000 1.539 47 V CA 2.195 64.514 62.300 0.032 0.000 1.508 47 V CB -0.047 31.811 31.823 0.059 0.000 0.887 47 V HN 1.218 nan 8.190 nan 0.000 0.522 48 G N 3.668 112.378 108.800 -0.150 0.000 2.198 48 G HA2 -0.179 3.781 3.960 0.000 0.000 0.257 48 G HA3 -0.179 3.781 3.960 0.000 0.000 0.257 48 G C -0.208 174.531 174.900 -0.267 0.000 1.042 48 G CA 0.289 45.199 45.100 -0.317 0.000 0.791 48 G HN 0.809 nan 8.290 nan 0.000 0.502 49 D N -0.643 119.670 120.400 -0.145 0.000 2.433 49 D HA 0.630 5.270 4.640 0.000 0.000 0.236 49 D C 0.514 176.803 176.300 -0.018 0.000 1.026 49 D CA -0.428 53.541 54.000 -0.052 0.000 0.884 49 D CB 1.680 42.465 40.800 -0.025 0.000 1.384 49 D HN 0.160 nan 8.370 nan 0.000 0.477 50 I N 2.169 122.775 120.570 0.061 0.000 2.437 50 I HA 0.444 4.614 4.170 0.000 0.000 0.298 50 I C 0.242 176.387 176.117 0.046 0.000 0.984 50 I CA -0.774 60.587 61.300 0.101 0.000 1.214 50 I CB 1.451 39.552 38.000 0.170 0.000 1.365 50 I HN 0.236 nan 8.210 nan 0.000 0.469 51 I N 2.715 123.307 120.570 0.037 0.000 2.969 51 I HA 0.632 4.802 4.170 0.000 0.000 0.307 51 I C -1.072 175.053 176.117 0.014 0.000 1.149 51 I CA -0.950 60.358 61.300 0.013 0.000 1.008 51 I CB 2.118 40.117 38.000 -0.001 0.000 1.232 51 I HN 0.121 nan 8.210 nan 0.000 0.435 52 V N 2.802 122.718 119.914 0.004 0.000 2.716 52 V HA 0.914 5.034 4.120 0.000 0.000 0.304 52 V C 0.492 176.585 176.094 -0.002 0.000 1.053 52 V CA 0.120 62.421 62.300 0.002 0.000 0.984 52 V CB 1.258 33.079 31.823 -0.003 0.000 1.021 52 V HN 1.076 nan 8.190 nan 0.000 0.467 53 A N 2.578 125.397 122.820 -0.002 0.000 2.533 53 A HA 0.912 5.232 4.320 0.000 0.000 0.293 53 A C -0.671 176.910 177.584 -0.006 0.000 1.228 53 A CA -0.254 51.780 52.037 -0.004 0.000 0.689 53 A CB 1.921 20.919 19.000 -0.003 0.000 1.303 53 A HN 0.966 nan 8.150 nan 0.000 0.444 54 S N -0.163 115.533 115.700 -0.007 0.000 2.677 54 S HA 0.530 5.000 4.470 0.000 0.000 0.283 54 S C -0.916 173.679 174.600 -0.008 0.000 1.159 54 S CA -0.452 57.743 58.200 -0.007 0.000 1.001 54 S CB 0.924 64.120 63.200 -0.008 0.000 1.032 54 S HN 1.243 nan 8.310 nan 0.000 0.487 55 V N 6.442 126.351 119.914 -0.009 0.000 2.540 55 V HA 0.197 4.317 4.120 0.000 0.000 0.297 55 V C 1.093 177.180 176.094 -0.011 0.000 1.024 55 V CA 0.286 62.579 62.300 -0.012 0.000 1.105 55 V CB 0.741 32.556 31.823 -0.013 0.000 0.938 55 V HN 0.872 nan 8.190 nan 0.000 0.482 56 K N 2.072 122.465 120.400 -0.011 0.000 2.367 56 K HA 0.258 4.578 4.320 0.000 0.000 0.195 56 K C -0.226 176.368 176.600 -0.011 0.000 1.060 56 K CA 0.283 56.564 56.287 -0.010 0.000 1.022 56 K CB 0.652 33.147 32.500 -0.008 0.000 0.894 56 K HN 0.671 nan 8.250 nan 0.000 0.540 57 D N 0.309 120.700 120.400 -0.015 0.000 2.452 57 D HA 0.251 4.891 4.640 0.000 0.000 0.226 57 D C -1.340 174.946 176.300 -0.022 0.000 1.366 57 D CA -0.099 53.891 54.000 -0.017 0.000 0.986 57 D CB 1.814 42.604 40.800 -0.016 0.000 1.420 57 D HN -0.013 nan 8.370 nan 0.000 0.583 58 A N 0.960 123.767 122.820 -0.022 0.000 2.322 58 A HA 0.912 5.232 4.320 0.000 0.000 0.327 58 A C -0.095 177.472 177.584 -0.028 0.000 1.134 58 A CA -0.502 51.518 52.037 -0.028 0.000 0.831 58 A CB 1.443 20.428 19.000 -0.024 0.000 1.288 58 A HN 0.513 nan 8.150 nan 0.000 0.472 59 A N 0.755 123.554 122.820 -0.035 0.000 2.257 59 A HA 0.753 5.073 4.320 0.000 0.000 0.289 59 A C -2.519 175.050 177.584 -0.025 0.000 1.095 59 A CA -1.492 50.525 52.037 -0.032 0.000 0.836 59 A CB -0.451 18.524 19.000 -0.043 0.000 1.111 59 A HN 0.595 nan 8.150 nan 0.000 0.497 60 P HA 0.440 nan 4.420 nan 0.000 0.280 60 P C -0.930 176.361 177.300 -0.015 0.000 1.244 60 P CA -0.225 62.866 63.100 -0.015 0.000 0.784 60 P CB 0.461 32.153 31.700 -0.012 0.000 0.913 61 R N 0.913 121.405 120.500 -0.013 0.000 2.168 61 R HA 0.128 4.468 4.340 0.000 0.000 0.364 61 R C -0.050 176.241 176.300 -0.015 0.000 1.103 61 R CA 0.802 56.895 56.100 -0.012 0.000 0.832 61 R CB -1.987 28.307 30.300 -0.009 0.000 2.561 61 R HN 1.031 nan 8.270 nan 0.000 0.484 62 G N -0.230 108.561 108.800 -0.015 0.000 2.443 62 G HA2 0.491 4.451 3.960 0.000 0.000 0.303 62 G HA3 0.491 4.451 3.960 0.000 0.000 0.303 62 G C 0.356 175.247 174.900 -0.015 0.000 1.613 62 G CA -0.214 44.875 45.100 -0.018 0.000 0.879 62 G HN 0.480 nan 8.290 nan 0.000 0.632 63 A N 0.167 122.979 122.820 -0.014 0.000 2.032 63 A HA 0.244 4.564 4.320 0.000 0.000 0.221 63 A C 1.171 178.747 177.584 -0.012 0.000 1.165 63 A CA 1.857 53.887 52.037 -0.011 0.000 0.645 63 A CB -0.095 18.899 19.000 -0.009 0.000 0.807 63 A HN 1.300 nan 8.150 nan 0.000 0.453 64 V N 0.736 120.640 119.914 -0.016 0.000 2.417 64 V HA 0.395 4.515 4.120 0.000 0.000 0.291 64 V C -0.439 175.645 176.094 -0.017 0.000 1.024 64 V CA -0.680 61.610 62.300 -0.016 0.000 0.861 64 V CB 1.616 33.428 31.823 -0.018 0.000 0.985 64 V HN 0.378 nan 8.190 nan 0.000 0.436 65 K N 3.041 123.433 120.400 -0.014 0.000 2.139 65 K HA 0.772 5.092 4.320 0.000 0.000 0.243 65 K C 0.017 176.609 176.600 -0.013 0.000 0.983 65 K CA -0.464 55.815 56.287 -0.013 0.000 0.890 65 K CB 1.216 33.709 32.500 -0.011 0.000 1.090 65 K HN 0.738 nan 8.250 nan 0.000 0.445 66 A N 0.758 123.570 122.820 -0.013 0.000 2.476 66 A HA 0.452 4.772 4.320 0.000 0.000 0.275 66 A C 0.999 178.577 177.584 -0.010 0.000 1.133 66 A CA 0.926 52.956 52.037 -0.012 0.000 0.797 66 A CB -1.378 17.615 19.000 -0.011 0.000 1.081 66 A HN 0.864 nan 8.150 nan 0.000 0.510 67 G N 2.301 111.095 108.800 -0.010 0.000 2.192 67 G HA2 -0.144 3.816 3.960 0.000 0.000 0.193 67 G HA3 -0.144 3.816 3.960 0.000 0.000 0.193 67 G C -0.280 174.616 174.900 -0.008 0.000 0.999 67 G CA -0.001 45.094 45.100 -0.008 0.000 0.659 67 G HN 0.714 nan 8.290 nan 0.000 0.503 68 D N 0.969 121.364 120.400 -0.009 0.000 2.312 68 D HA 0.406 5.046 4.640 0.000 0.000 0.252 68 D C 0.564 176.859 176.300 -0.008 0.000 1.150 68 D CA -0.057 53.938 54.000 -0.008 0.000 0.870 68 D CB 2.147 42.941 40.800 -0.009 0.000 1.153 68 D HN 0.062 nan 8.370 nan 0.000 0.457 69 V N 3.324 123.234 119.914 -0.007 0.000 2.439 69 V HA 0.174 4.294 4.120 0.000 0.000 0.271 69 V C 0.442 176.532 176.094 -0.005 0.000 1.040 69 V CA 0.037 62.333 62.300 -0.006 0.000 1.002 69 V CB 1.244 33.063 31.823 -0.006 0.000 1.000 69 V HN 0.293 nan 8.190 nan 0.000 0.477 70 V N 6.471 126.383 119.914 -0.004 0.000 3.114 70 V HA 0.589 4.709 4.120 0.000 0.000 0.308 70 V C -0.474 175.622 176.094 0.002 0.000 1.168 70 V CA -1.016 61.283 62.300 -0.002 0.000 1.015 70 V CB 2.613 34.434 31.823 -0.003 0.000 1.050 70 V HN 0.845 nan 8.190 nan 0.000 0.433 71 K N 2.537 122.941 120.400 0.006 0.000 2.118 71 K HA 0.835 5.155 4.320 0.000 0.000 0.267 71 K C -0.413 176.202 176.600 0.026 0.000 0.991 71 K CA 0.052 56.348 56.287 0.016 0.000 0.916 71 K CB 1.758 34.269 32.500 0.017 0.000 1.041 71 K HN 0.983 nan 8.250 nan 0.000 0.455 72 A N 1.116 123.958 122.820 0.038 0.000 2.564 72 A HA 0.615 4.935 4.320 0.000 0.000 0.288 72 A C -1.582 176.053 177.584 0.084 0.000 1.164 72 A CA -0.696 51.371 52.037 0.049 0.000 0.712 72 A CB 2.002 21.017 19.000 0.025 0.000 1.303 72 A HN 0.444 nan 8.150 nan 0.000 0.418 73 V N 1.740 121.713 119.914 0.099 0.000 2.380 73 V HA 0.464 4.584 4.120 0.000 0.000 0.272 73 V C -0.505 175.588 176.094 -0.002 0.000 1.011 73 V CA -0.538 61.826 62.300 0.108 0.000 0.826 73 V CB 0.588 32.602 31.823 0.319 0.000 1.040 73 V HN 1.102 nan 8.190 nan 0.000 0.441 74 V N 6.444 126.340 119.914 -0.030 0.000 2.814 74 V HA -0.072 4.048 4.120 0.000 0.000 0.298 74 V C 1.500 177.533 176.094 -0.100 0.000 1.195 74 V CA 1.375 63.641 62.300 -0.056 0.000 1.323 74 V CB 0.478 32.275 31.823 -0.044 0.000 0.842 74 V HN 1.239 nan 8.190 nan 0.000 0.494 75 V N 1.144 120.988 119.914 -0.117 0.000 3.548 75 V HA 0.439 4.559 4.120 0.000 0.000 0.279 75 V C 0.684 176.594 176.094 -0.308 0.000 1.446 75 V CA 0.017 62.215 62.300 -0.171 0.000 1.023 75 V CB 0.010 31.747 31.823 -0.142 0.000 0.820 75 V HN 0.851 nan 8.190 nan 0.000 0.438 76 R N 1.919 122.239 120.500 -0.300 0.000 2.810 76 R HA 0.426 4.766 4.340 0.000 0.000 0.280 76 R C -0.781 175.457 176.300 -0.103 0.000 1.517 76 R CA 0.139 55.936 56.100 -0.505 0.000 1.063 76 R CB 1.605 31.474 30.300 -0.718 0.000 1.275 76 R HN 0.492 nan 8.270 nan 0.000 0.464 77 T N -1.616 112.997 114.554 0.099 0.000 2.806 77 T HA 0.084 4.434 4.350 0.000 0.000 0.290 77 T C 1.058 175.920 174.700 0.270 0.000 0.966 77 T CA -0.603 61.599 62.100 0.170 0.000 1.060 77 T CB 1.974 70.964 68.868 0.202 0.000 0.927 77 T HN 0.302 nan 8.240 nan 0.000 0.485 78 S N 0.733 116.552 115.700 0.198 0.000 2.603 78 S HA -0.026 4.444 4.470 0.000 0.000 0.229 78 S C 0.931 175.630 174.600 0.165 0.000 0.972 78 S CA 0.257 58.564 58.200 0.179 0.000 0.935 78 S CB -0.880 62.392 63.200 0.120 0.000 0.769 78 S HN 0.845 nan 8.310 nan 0.000 0.536 79 H N 0.959 120.076 119.070 0.078 0.000 2.339 79 H HA 0.635 5.191 4.556 0.000 0.000 0.228 79 H C -0.052 175.296 175.328 0.034 0.000 1.581 79 H CA 0.561 56.632 56.048 0.038 0.000 1.507 79 H CB 0.219 30.007 29.762 0.044 0.000 1.679 79 H HN 0.164 nan 8.280 nan 0.000 0.726 80 A N 1.047 123.647 122.820 -0.365 0.000 2.611 80 A HA 0.304 4.624 4.320 0.000 0.000 0.282 80 A C -0.943 176.550 177.584 -0.150 0.000 1.114 80 A CA -0.544 51.335 52.037 -0.263 0.000 0.800 80 A CB -0.152 18.636 19.000 -0.354 0.000 1.325 80 A HN 0.693 nan 8.150 nan 0.000 0.411 81 I N 1.873 122.435 120.570 -0.013 0.000 2.416 81 I HA 0.357 4.527 4.170 0.000 0.000 0.288 81 I C 0.083 176.179 176.117 -0.036 0.000 1.051 81 I CA -0.280 61.028 61.300 0.013 0.000 1.375 81 I CB 0.677 38.720 38.000 0.072 0.000 1.407 81 I HN 0.617 nan 8.210 nan 0.000 0.516 82 K N 8.370 128.745 120.400 -0.043 0.000 2.264 82 K HA 0.370 4.690 4.320 0.000 0.000 0.277 82 K C -0.514 176.067 176.600 -0.031 0.000 1.067 82 K CA -0.627 55.632 56.287 -0.048 0.000 0.900 82 K CB 0.675 33.142 32.500 -0.054 0.000 1.124 82 K HN 0.660 nan 8.250 nan 0.000 0.469 83 R N 2.421 122.904 120.500 -0.028 0.000 2.543 83 R HA 0.102 4.442 4.340 0.000 0.000 0.277 83 R C 1.171 177.460 176.300 -0.018 0.000 1.074 83 R CA 0.139 56.228 56.100 -0.018 0.000 1.076 83 R CB 0.768 31.059 30.300 -0.016 0.000 0.993 83 R HN 0.780 nan 8.270 nan 0.000 0.459 84 A N 2.742 125.555 122.820 -0.012 0.000 2.093 84 A HA -0.240 4.080 4.320 0.000 0.000 0.222 84 A C 1.558 179.135 177.584 -0.012 0.000 1.162 84 A CA 2.079 54.109 52.037 -0.011 0.000 0.655 84 A CB -0.536 18.460 19.000 -0.006 0.000 0.805 84 A HN 0.939 nan 8.150 nan 0.000 0.461 85 D N -2.032 118.360 120.400 -0.013 0.000 2.348 85 D HA 0.144 4.784 4.640 0.000 0.000 0.216 85 D C 1.219 177.508 176.300 -0.018 0.000 0.970 85 D CA 1.190 55.182 54.000 -0.014 0.000 0.889 85 D CB -0.447 40.345 40.800 -0.014 0.000 0.912 85 D HN 0.918 nan 8.370 nan 0.000 0.524 86 G N 0.719 109.506 108.800 -0.022 0.000 2.163 86 G HA2 -0.264 3.696 3.960 0.000 0.000 0.213 86 G HA3 -0.264 3.696 3.960 0.000 0.000 0.213 86 G C 0.340 175.220 174.900 -0.034 0.000 0.991 86 G CA 0.386 45.469 45.100 -0.027 0.000 0.653 86 G HN 0.767 nan 8.290 nan 0.000 0.518 87 S N -0.658 115.021 115.700 -0.034 0.000 2.624 87 S HA 0.779 5.249 4.470 0.000 0.000 0.263 87 S C 0.024 174.591 174.600 -0.055 0.000 1.287 87 S CA 0.692 58.866 58.200 -0.043 0.000 0.990 87 S CB 2.167 65.344 63.200 -0.040 0.000 0.950 87 S HN 0.670 nan 8.310 nan 0.000 0.561 88 T N 1.114 115.625 114.554 -0.071 0.000 2.916 88 T HA 0.593 4.943 4.350 0.000 0.000 0.298 88 T C -0.848 173.778 174.700 -0.123 0.000 1.031 88 T CA -0.559 61.486 62.100 -0.092 0.000 0.993 88 T CB 0.660 69.469 68.868 -0.099 0.000 1.045 88 T HN 0.645 nan 8.240 nan 0.000 0.454 89 I N 3.354 123.836 120.570 -0.146 0.000 2.545 89 I HA 0.677 4.847 4.170 0.000 0.000 0.292 89 I C -0.375 175.560 176.117 -0.303 0.000 1.040 89 I CA -1.164 59.985 61.300 -0.252 0.000 1.068 89 I CB 1.964 39.810 38.000 -0.256 0.000 1.251 89 I HN 0.478 nan 8.210 nan 0.000 0.424 90 R N 4.642 124.888 120.500 -0.424 0.000 2.522 90 R HA 0.599 4.939 4.340 0.000 0.000 0.283 90 R C -1.838 174.229 176.300 -0.388 0.000 1.074 90 R CA -0.716 55.201 56.100 -0.306 0.000 0.925 90 R CB 1.288 31.501 30.300 -0.145 0.000 1.205 90 R HN 0.297 nan 8.270 nan 0.000 0.436 91 F N 1.041 120.993 119.950 0.003 0.000 2.378 91 F HA 0.250 4.777 4.527 0.000 0.000 0.325 91 F C 1.397 177.203 175.800 0.011 0.000 1.097 91 F CA -0.595 57.410 58.000 0.009 0.000 1.079 91 F CB 0.945 39.954 39.000 0.016 0.000 1.240 91 F HN 0.549 nan 8.300 nan 0.000 0.519 92 D N 0.091 120.604 120.400 0.188 0.000 2.144 92 D HA -0.037 4.603 4.640 0.000 0.000 0.199 92 D C 0.377 176.741 176.300 0.107 0.000 0.984 92 D CA 1.649 55.715 54.000 0.109 0.000 0.834 92 D CB 0.200 41.048 40.800 0.080 0.000 0.955 92 D HN 0.362 nan 8.370 nan 0.000 0.465 93 R N -0.161 120.413 120.500 0.123 0.000 2.795 93 R HA 0.380 4.720 4.340 0.000 0.000 0.275 93 R C -0.831 175.511 176.300 0.070 0.000 0.981 93 R CA -0.779 55.370 56.100 0.081 0.000 0.917 93 R CB 1.422 31.753 30.300 0.053 0.000 1.202 93 R HN -0.068 nan 8.270 nan 0.000 0.469 94 N N 0.758 119.487 118.700 0.047 0.000 2.520 94 N HA 0.455 5.195 4.740 0.000 0.000 0.273 94 N C -1.041 174.463 175.510 -0.010 0.000 1.155 94 N CA 0.129 53.193 53.050 0.023 0.000 0.967 94 N CB 1.725 40.228 38.487 0.027 0.000 1.092 94 N HN 0.573 nan 8.380 nan 0.000 0.457 95 A N 0.474 123.267 122.820 -0.046 0.000 2.540 95 A HA 0.740 5.060 4.320 0.000 0.000 0.297 95 A C -1.318 176.230 177.584 -0.061 0.000 1.056 95 A CA -0.644 51.364 52.037 -0.049 0.000 0.700 95 A CB 1.360 20.326 19.000 -0.058 0.000 1.280 95 A HN 0.688 nan 8.150 nan 0.000 0.398 96 A N 0.545 123.342 122.820 -0.037 0.000 2.430 96 A HA 0.831 5.151 4.320 0.000 0.000 0.300 96 A C -1.146 176.432 177.584 -0.011 0.000 1.124 96 A CA -0.592 51.429 52.037 -0.027 0.000 0.766 96 A CB 1.562 20.554 19.000 -0.014 0.000 1.328 96 A HN 1.481 nan 8.150 nan 0.000 0.424 97 V N 2.510 122.430 119.914 0.010 0.000 2.293 97 V HA 0.233 4.354 4.120 0.000 0.000 0.275 97 V C 0.138 176.257 176.094 0.041 0.000 1.021 97 V CA -0.188 62.130 62.300 0.030 0.000 0.815 97 V CB 0.451 32.306 31.823 0.054 0.000 1.025 97 V HN 0.721 nan 8.190 nan 0.000 0.448 98 I N 6.159 126.742 120.570 0.021 0.000 3.058 98 I HA 0.055 4.225 4.170 0.000 0.000 0.299 98 I C 0.490 176.625 176.117 0.030 0.000 1.238 98 I CA 1.003 62.316 61.300 0.021 0.000 1.423 98 I CB 0.254 38.256 38.000 0.004 0.000 1.330 98 I HN 0.650 nan 8.210 nan 0.000 0.589 99 I N 1.149 121.734 120.570 0.025 0.000 3.617 99 I HA 0.610 4.780 4.170 0.000 0.000 0.302 99 I C -1.343 174.772 176.117 -0.003 0.000 1.193 99 I CA -0.995 60.314 61.300 0.015 0.000 1.095 99 I CB 2.082 40.096 38.000 0.023 0.000 1.333 99 I HN 0.653 nan 8.210 nan 0.000 0.454 100 N N -0.754 117.933 118.700 -0.021 0.000 2.525 100 N HA 0.314 5.054 4.740 0.000 0.000 0.270 100 N C -0.808 174.675 175.510 -0.044 0.000 1.321 100 N CA -0.812 52.222 53.050 -0.026 0.000 0.797 100 N CB 0.868 39.340 38.487 -0.024 0.000 1.529 100 N HN 0.564 nan 8.380 nan 0.000 0.491 101 N N 0.059 118.737 118.700 -0.036 0.000 2.831 101 N HA -0.117 4.623 4.740 0.000 0.000 0.203 101 N C -0.300 175.174 175.510 -0.060 0.000 1.419 101 N CA 0.774 53.798 53.050 -0.043 0.000 0.977 101 N CB -0.080 38.390 38.487 -0.029 0.000 1.109 101 N HN 0.563 nan 8.380 nan 0.000 0.450 102 Q N -1.820 117.932 119.800 -0.080 0.000 2.113 102 Q HA 0.193 4.533 4.340 0.000 0.000 0.225 102 Q C 0.979 176.884 176.000 -0.159 0.000 0.786 102 Q CA 0.203 55.949 55.803 -0.096 0.000 0.989 102 Q CB 0.437 29.133 28.738 -0.070 0.000 1.174 102 Q HN 0.274 nan 8.270 nan 0.000 0.470 103 G N 1.892 110.579 108.800 -0.189 0.000 2.132 103 G HA2 -0.222 3.738 3.960 0.000 0.000 0.228 103 G HA3 -0.222 3.738 3.960 0.000 0.000 0.228 103 G C -0.354 174.414 174.900 -0.220 0.000 1.000 103 G CA 0.083 44.986 45.100 -0.330 0.000 0.693 103 G HN 0.297 nan 8.290 nan 0.000 0.515 104 E N 1.240 121.374 120.200 -0.109 0.000 2.191 104 E HA 0.436 4.786 4.350 0.000 0.000 0.278 104 E C -2.601 173.990 176.600 -0.016 0.000 0.972 104 E CA -2.339 54.029 56.400 -0.053 0.000 0.804 104 E CB 2.232 31.907 29.700 -0.042 0.000 1.110 104 E HN 0.230 nan 8.360 nan 0.000 0.394 105 P HA 0.006 nan 4.420 nan 0.000 0.268 105 P C 0.072 177.382 177.300 0.016 0.000 1.204 105 P CA -0.003 63.113 63.100 0.028 0.000 0.768 105 P CB 0.807 32.534 31.700 0.046 0.000 0.842 106 R N 1.761 122.269 120.500 0.013 0.000 2.323 106 R HA 0.085 4.425 4.340 0.000 0.000 0.198 106 R C 1.381 177.687 176.300 0.011 0.000 0.988 106 R CA 0.323 56.426 56.100 0.006 0.000 1.041 106 R CB -0.072 30.229 30.300 0.000 0.000 0.926 106 R HN 0.574 nan 8.270 nan 0.000 0.476 107 G N -0.498 108.315 108.800 0.021 0.000 2.531 107 G HA2 0.170 4.130 3.960 0.000 0.000 0.313 107 G HA3 0.170 4.130 3.960 0.000 0.000 0.313 107 G C 0.577 175.505 174.900 0.047 0.000 1.238 107 G CA -0.362 44.756 45.100 0.031 0.000 0.994 107 G HN 0.120 nan 8.290 nan 0.000 0.493 108 T N -2.758 111.836 114.554 0.066 0.000 3.054 108 T HA 0.350 4.700 4.350 0.000 0.000 0.255 108 T C 0.495 175.254 174.700 0.099 0.000 1.035 108 T CA -0.250 61.891 62.100 0.069 0.000 0.941 108 T CB -0.227 68.679 68.868 0.064 0.000 1.026 108 T HN 0.863 nan 8.240 nan 0.000 0.533 109 R N -0.905 119.683 120.500 0.147 0.000 3.197 109 R HA 0.525 4.865 4.340 0.000 0.000 0.261 109 R C -2.243 174.240 176.300 0.305 0.000 1.015 109 R CA -0.923 55.289 56.100 0.187 0.000 0.949 109 R CB 0.497 30.905 30.300 0.179 0.000 1.256 109 R HN -0.025 nan 8.270 nan 0.000 0.514 110 V N 2.043 122.091 119.914 0.224 0.000 2.716 110 V HA 0.596 4.716 4.120 0.000 0.000 0.304 110 V C -0.648 175.661 176.094 0.358 0.000 1.053 110 V CA -0.286 62.180 62.300 0.276 0.000 0.984 110 V CB 1.220 33.117 31.823 0.123 0.000 1.021 110 V HN 0.509 nan 8.190 nan 0.000 0.467 111 F N 1.104 121.050 119.950 -0.008 0.000 2.561 111 F HA 0.823 5.350 4.527 0.000 0.000 0.321 111 F C 0.695 176.488 175.800 -0.012 0.000 1.065 111 F CA -0.317 57.680 58.000 -0.005 0.000 0.934 111 F CB 1.524 40.522 39.000 -0.004 0.000 1.215 111 F HN 0.829 nan 8.300 nan 0.000 0.471 112 G N 2.375 111.246 108.800 0.118 0.000 2.825 112 G HA2 -0.095 3.865 3.960 0.000 0.000 0.684 112 G HA3 -0.095 3.865 3.960 0.000 0.000 0.684 112 G C -2.926 171.995 174.900 0.035 0.000 1.528 112 G CA -1.262 43.881 45.100 0.073 0.000 0.963 112 G HN 0.515 nan 8.290 nan 0.000 0.577 113 P HA 0.449 nan 4.420 nan 0.000 0.271 113 P C 0.273 177.552 177.300 -0.035 0.000 1.233 113 P CA 0.531 63.665 63.100 0.056 0.000 0.789 113 P CB 1.299 33.102 31.700 0.172 0.000 0.951 114 V N -2.602 117.301 119.914 -0.019 0.000 2.876 114 V HA 0.789 4.909 4.120 0.000 0.000 0.312 114 V C -0.236 175.835 176.094 -0.038 0.000 1.085 114 V CA -1.351 60.887 62.300 -0.103 0.000 0.945 114 V CB 1.315 33.111 31.823 -0.046 0.000 1.017 114 V HN 0.742 nan 8.190 nan 0.000 0.428 115 A N 3.514 126.264 122.820 -0.117 0.000 2.540 115 A HA 0.300 4.620 4.320 0.000 0.000 0.239 115 A C 1.202 178.825 177.584 0.065 0.000 1.061 115 A CA 0.541 52.619 52.037 0.068 0.000 0.758 115 A CB -0.146 18.863 19.000 0.014 0.000 0.991 115 A HN 1.163 nan 8.150 nan 0.000 0.502 116 R N 1.199 121.762 120.500 0.105 0.000 2.280 116 R HA -0.083 4.257 4.340 0.000 0.000 0.207 116 R C 1.500 177.819 176.300 0.032 0.000 1.043 116 R CA 1.354 57.490 56.100 0.059 0.000 1.006 116 R CB -0.041 30.295 30.300 0.059 0.000 0.885 116 R HN 0.929 nan 8.270 nan 0.000 0.467 117 E N 0.414 120.630 120.200 0.028 0.000 2.265 117 E HA -0.179 4.171 4.350 0.000 0.000 0.196 117 E C 1.479 178.055 176.600 -0.040 0.000 0.996 117 E CA 0.716 57.116 56.400 -0.000 0.000 0.832 117 E CB 0.093 29.795 29.700 0.003 0.000 0.756 117 E HN 0.290 nan 8.360 nan 0.000 0.491 118 L N 0.635 121.820 121.223 -0.065 0.000 2.131 118 L HA -0.176 4.164 4.340 0.000 0.000 0.210 118 L C 2.522 179.393 176.870 0.002 0.000 1.092 118 L CA 1.390 56.162 54.840 -0.112 0.000 0.759 118 L CB -0.464 41.538 42.059 -0.095 0.000 0.903 118 L HN 0.057 nan 8.230 nan 0.000 0.435 119 R N -0.241 120.276 120.500 0.028 0.000 2.115 119 R HA -0.151 4.189 4.340 0.000 0.000 0.230 119 R C 1.680 178.014 176.300 0.058 0.000 1.111 119 R CA 1.534 57.667 56.100 0.055 0.000 0.976 119 R CB -0.206 30.119 30.300 0.041 0.000 0.870 119 R HN 0.447 nan 8.270 nan 0.000 0.445 120 D N 0.185 120.607 120.400 0.036 0.000 2.097 120 D HA -0.122 4.518 4.640 0.000 0.000 0.197 120 D C 1.520 177.855 176.300 0.059 0.000 0.984 120 D CA 0.743 54.765 54.000 0.037 0.000 0.826 120 D CB -0.103 40.708 40.800 0.018 0.000 0.973 120 D HN 0.091 nan 8.370 nan 0.000 0.460 121 R N 0.680 121.206 120.500 0.043 0.000 2.357 121 R HA 0.028 4.368 4.340 0.000 0.000 0.202 121 R C 0.468 176.963 176.300 0.324 0.000 1.047 121 R CA 0.058 56.220 56.100 0.104 0.000 1.034 121 R CB -0.294 29.909 30.300 -0.161 0.000 0.875 121 R HN 0.127 nan 8.270 nan 0.000 0.473 122 R N -1.632 119.007 120.500 0.233 0.000 3.954 122 R HA -0.173 4.167 4.340 0.000 0.000 0.422 122 R C -0.363 176.101 176.300 0.273 0.000 1.091 122 R CA 0.617 56.843 56.100 0.210 0.000 1.168 122 R CB -2.603 27.783 30.300 0.144 0.000 1.752 122 R HN 0.106 nan 8.270 nan 0.000 0.547 123 F N 1.303 121.262 119.950 0.014 0.000 2.665 123 F HA 0.082 4.609 4.527 0.000 0.000 0.360 123 F C 2.088 177.895 175.800 0.011 0.000 1.168 123 F CA -0.132 57.875 58.000 0.012 0.000 1.366 123 F CB -0.217 38.790 39.000 0.012 0.000 1.592 123 F HN -0.089 nan 8.300 nan 0.000 0.610 124 M N -0.074 119.611 119.600 0.140 0.000 2.308 124 M HA -0.330 4.150 4.480 0.000 0.000 0.257 124 M C 2.213 178.554 176.300 0.068 0.000 1.070 124 M CA 1.893 57.243 55.300 0.083 0.000 1.080 124 M CB -1.221 31.407 32.600 0.046 0.000 1.274 124 M HN 0.256 nan 8.290 nan 0.000 0.434 125 K N -0.251 120.176 120.400 0.046 0.000 2.044 125 K HA -0.140 4.180 4.320 0.000 0.000 0.210 125 K C 2.062 178.697 176.600 0.058 0.000 1.049 125 K CA 1.266 57.576 56.287 0.037 0.000 0.927 125 K CB -0.377 32.132 32.500 0.015 0.000 0.713 125 K HN 0.312 nan 8.250 nan 0.000 0.443 126 I N 1.086 121.711 120.570 0.090 0.000 2.118 126 I HA -0.279 3.891 4.170 0.000 0.000 0.241 126 I C 2.458 178.624 176.117 0.081 0.000 1.070 126 I CA 1.394 62.758 61.300 0.107 0.000 1.327 126 I CB -0.942 37.167 38.000 0.182 0.000 1.034 126 I HN -0.024 nan 8.210 nan 0.000 0.405 127 V N 0.743 120.708 119.914 0.085 0.000 2.392 127 V HA -0.271 3.849 4.120 0.000 0.000 0.249 127 V C 2.451 178.571 176.094 0.042 0.000 1.059 127 V CA 2.025 64.361 62.300 0.059 0.000 1.051 127 V CB -0.413 31.448 31.823 0.063 0.000 0.658 127 V HN 0.398 nan 8.190 nan 0.000 0.455 128 S N -0.469 115.256 115.700 0.042 0.000 2.547 128 S HA 0.068 4.538 4.470 0.000 0.000 0.235 128 S C 1.420 176.033 174.600 0.022 0.000 0.980 128 S CA 0.864 59.081 58.200 0.028 0.000 0.941 128 S CB -0.122 63.094 63.200 0.026 0.000 0.763 128 S HN 0.534 nan 8.310 nan 0.000 0.532 129 L N 0.019 121.259 121.223 0.028 0.000 2.731 129 L HA 0.394 4.734 4.340 0.000 0.000 0.240 129 L C 0.813 177.687 176.870 0.007 0.000 1.120 129 L CA -0.311 54.541 54.840 0.020 0.000 0.913 129 L CB -0.153 41.933 42.059 0.045 0.000 1.213 129 L HN 0.092 nan 8.230 nan 0.000 0.515 130 A N 1.313 124.142 122.820 0.015 0.000 2.515 130 A HA 0.226 4.546 4.320 0.000 0.000 0.263 130 A C -1.475 176.103 177.584 -0.011 0.000 1.096 130 A CA -0.771 51.270 52.037 0.008 0.000 0.769 130 A CB -0.094 18.917 19.000 0.018 0.000 1.040 130 A HN 0.022 nan 8.150 nan 0.000 0.505 131 P HA -0.064 nan 4.420 nan 0.000 0.219 131 P C 0.407 177.697 177.300 -0.016 0.000 1.146 131 P CA 1.529 64.601 63.100 -0.047 0.000 0.808 131 P CB 0.366 32.019 31.700 -0.078 0.000 0.779 132 E N -2.301 117.902 120.200 0.005 0.000 2.445 132 E HA 0.425 4.775 4.350 0.000 0.000 0.279 132 E C -1.609 175.013 176.600 0.037 0.000 1.018 132 E CA -0.798 55.616 56.400 0.024 0.000 0.816 132 E CB 1.427 31.150 29.700 0.038 0.000 1.356 132 E HN -0.417 nan 8.360 nan 0.000 0.462 133 V N 3.361 123.303 119.914 0.047 0.000 2.570 133 V HA 0.237 4.357 4.120 0.000 0.000 0.271 133 V C -0.008 176.131 176.094 0.075 0.000 1.005 133 V CA -0.436 61.898 62.300 0.057 0.000 1.111 133 V CB -0.174 31.673 31.823 0.040 0.000 1.259 133 V HN 0.632 nan 8.190 nan 0.000 0.571 134 L N 0.000 121.291 121.223 0.114 0.000 2.949 134 L HA 0.000 4.340 4.340 0.000 0.000 0.249 134 L CA 0.000 54.908 54.840 0.114 0.000 0.813 134 L CB 0.000 42.159 42.059 0.166 0.000 0.961 134 L HN 0.000 nan 8.230 nan 0.000 0.502