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 2qao_1_U DATA FIRST_RESID 1 DATA SEQUENCE AAKIRRDDEV IVLTGKDKGK RGKVKNVLSS GKVIVEGINL VKKHQKPVPA DATA SEQUENCE LNQPGGIVEK EAAIQVSNVA IFNAATGKAD RVGFRFEDGK KVRFFKSNSE DATA SEQUENCE TI 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.390 177.584 -0.323 0.000 1.274 1 A CA 0.000 51.688 52.037 -0.582 0.000 0.836 1 A CB 0.000 18.397 19.000 -1.004 0.000 0.831 2 A N 1.494 124.260 122.820 -0.090 0.000 2.388 2 A HA 0.624 4.944 4.320 -0.000 0.000 0.257 2 A C 0.954 178.679 177.584 0.235 0.000 1.095 2 A CA -0.144 51.925 52.037 0.054 0.000 0.791 2 A CB 0.382 19.403 19.000 0.034 0.000 1.029 2 A HN 0.627 nan 8.150 nan 0.000 0.489 3 K N 0.907 121.415 120.400 0.180 0.000 2.334 3 K HA 0.204 4.524 4.320 -0.000 0.000 0.195 3 K C -0.362 176.243 176.600 0.007 0.000 1.045 3 K CA 0.664 57.024 56.287 0.122 0.000 1.004 3 K CB 0.324 32.865 32.500 0.069 0.000 0.837 3 K HN 0.609 nan 8.250 nan 0.000 0.510 4 I N 2.570 123.154 120.570 0.023 0.000 2.542 4 I HA 0.221 4.391 4.170 -0.000 0.000 0.278 4 I C 0.131 176.259 176.117 0.019 0.000 1.069 4 I CA -0.572 60.732 61.300 0.007 0.000 1.100 4 I CB 1.128 39.131 38.000 0.006 0.000 1.204 4 I HN -0.083 nan 8.210 nan 0.000 0.470 5 R N 2.738 123.251 120.500 0.021 0.000 2.896 5 R HA 0.274 4.614 4.340 -0.000 0.000 0.258 5 R C 1.333 177.646 176.300 0.021 0.000 1.240 5 R CA -0.467 55.648 56.100 0.024 0.000 1.109 5 R CB 0.307 30.625 30.300 0.029 0.000 1.081 5 R HN 0.466 nan 8.270 nan 0.000 0.562 6 R N 1.123 121.634 120.500 0.019 0.000 2.401 6 R HA -0.168 4.172 4.340 -0.000 0.000 0.198 6 R C -0.338 175.974 176.300 0.020 0.000 0.980 6 R CA 2.131 58.241 56.100 0.017 0.000 0.839 6 R CB -0.989 29.320 30.300 0.015 0.000 0.717 6 R HN 0.679 nan 8.270 nan 0.000 0.464 7 D N 0.862 121.277 120.400 0.024 0.000 2.402 7 D HA 0.196 4.836 4.640 -0.000 0.000 0.235 7 D C -1.132 175.192 176.300 0.040 0.000 1.226 7 D CA 0.149 54.166 54.000 0.028 0.000 0.918 7 D CB 0.687 41.503 40.800 0.026 0.000 1.043 7 D HN 0.234 nan 8.370 nan 0.000 0.506 8 D N 1.277 121.702 120.400 0.043 0.000 2.620 8 D HA 0.112 4.752 4.640 -0.000 0.000 0.252 8 D C -0.387 175.956 176.300 0.071 0.000 1.207 8 D CA -0.740 53.298 54.000 0.063 0.000 0.884 8 D CB 1.275 42.106 40.800 0.052 0.000 1.262 8 D HN 0.156 nan 8.370 nan 0.000 0.552 9 E N 2.143 122.401 120.200 0.098 0.000 2.311 9 E HA 0.159 4.509 4.350 -0.000 0.000 0.247 9 E C -0.407 176.268 176.600 0.125 0.000 1.215 9 E CA -0.226 56.232 56.400 0.096 0.000 0.957 9 E CB -0.102 29.684 29.700 0.142 0.000 1.020 9 E HN 0.272 nan 8.360 nan 0.000 0.461 10 V N 2.632 122.580 119.914 0.058 0.000 2.837 10 V HA 0.313 4.433 4.120 -0.000 0.000 0.310 10 V C 1.010 177.103 176.094 -0.002 0.000 1.059 10 V CA -0.774 61.565 62.300 0.065 0.000 1.004 10 V CB 1.590 33.435 31.823 0.038 0.000 1.045 10 V HN 0.639 nan 8.190 nan 0.000 0.465 11 I N 1.043 121.640 120.570 0.045 0.000 3.039 11 I HA 0.282 4.452 4.170 -0.000 0.000 0.270 11 I C 0.411 176.520 176.117 -0.012 0.000 1.150 11 I CA 0.889 62.176 61.300 -0.022 0.000 1.448 11 I CB 1.134 39.224 38.000 0.149 0.000 1.197 11 I HN 0.701 nan 8.210 nan 0.000 0.450 12 V N 2.503 122.430 119.914 0.022 0.000 3.346 12 V HA -0.239 3.881 4.120 -0.000 0.000 0.477 12 V C -0.157 175.948 176.094 0.018 0.000 0.682 12 V CA 0.173 62.481 62.300 0.012 0.000 2.016 12 V CB -1.422 30.398 31.823 -0.006 0.000 2.468 12 V HN 0.340 nan 8.190 nan 0.000 0.500 13 L N 3.328 124.565 121.223 0.023 0.000 2.928 13 L HA 0.569 4.909 4.340 -0.000 0.000 0.246 13 L C 0.690 177.569 176.870 0.015 0.000 1.239 13 L CA 0.775 55.629 54.840 0.023 0.000 1.035 13 L CB 0.711 42.788 42.059 0.029 0.000 1.360 13 L HN 0.706 nan 8.230 nan 0.000 0.529 14 T N -0.722 113.838 114.554 0.010 0.000 2.922 14 T HA 0.725 5.075 4.350 -0.000 0.000 0.281 14 T C 0.888 175.591 174.700 0.005 0.000 1.005 14 T CA 0.068 62.172 62.100 0.007 0.000 0.982 14 T CB 1.183 70.054 68.868 0.006 0.000 1.158 14 T HN 0.344 nan 8.240 nan 0.000 0.566 15 G N 0.657 109.460 108.800 0.004 0.000 2.597 15 G HA2 0.235 4.195 3.960 -0.000 0.000 0.283 15 G HA3 0.235 4.195 3.960 -0.000 0.000 0.283 15 G C 0.449 175.349 174.900 0.001 0.000 1.319 15 G CA 0.419 45.520 45.100 0.003 0.000 1.054 15 G HN 1.015 nan 8.290 nan 0.000 0.583 16 K N -1.535 118.865 120.400 0.000 0.000 3.478 16 K HA -0.248 4.072 4.320 -0.000 0.000 0.200 16 K C 0.409 177.006 176.600 -0.004 0.000 0.746 16 K CA 2.243 58.530 56.287 -0.002 0.000 0.572 16 K CB -1.088 31.412 32.500 -0.002 0.000 0.767 16 K HN 0.484 nan 8.250 nan 0.000 0.790 17 D N 2.125 122.521 120.400 -0.006 0.000 2.671 17 D HA 0.055 4.695 4.640 -0.000 0.000 0.228 17 D C 0.818 177.112 176.300 -0.010 0.000 1.102 17 D CA 0.278 54.272 54.000 -0.011 0.000 1.044 17 D CB 0.515 41.307 40.800 -0.014 0.000 1.113 17 D HN 0.174 nan 8.370 nan 0.000 0.480 18 K N 0.784 121.180 120.400 -0.006 0.000 2.174 18 K HA 0.055 4.375 4.320 -0.000 0.000 0.186 18 K C 1.005 177.602 176.600 -0.006 0.000 1.082 18 K CA 0.171 56.457 56.287 -0.002 0.000 1.067 18 K CB -0.715 31.786 32.500 0.002 0.000 1.449 18 K HN 0.305 nan 8.250 nan 0.000 0.474 19 G N 2.659 111.458 108.800 -0.002 0.000 2.401 19 G HA2 0.031 3.991 3.960 -0.000 0.000 0.288 19 G HA3 0.031 3.991 3.960 -0.000 0.000 0.288 19 G C 0.015 174.895 174.900 -0.033 0.000 0.917 19 G CA 0.471 45.568 45.100 -0.005 0.000 1.610 19 G HN 0.238 nan 8.290 nan 0.000 0.439 20 K N 0.690 121.056 120.400 -0.058 0.000 1.961 20 K HA 0.738 5.058 4.320 -0.000 0.000 0.247 20 K C 0.166 176.666 176.600 -0.166 0.000 0.976 20 K CA -0.729 55.502 56.287 -0.092 0.000 0.828 20 K CB 1.413 33.875 32.500 -0.063 0.000 1.585 20 K HN 0.381 nan 8.250 nan 0.000 0.537 21 R N -1.238 119.164 120.500 -0.162 0.000 2.709 21 R HA 0.642 4.982 4.340 -0.000 0.000 0.270 21 R C -1.398 174.828 176.300 -0.124 0.000 1.038 21 R CA -0.681 55.292 56.100 -0.212 0.000 0.872 21 R CB 2.096 32.175 30.300 -0.369 0.000 1.259 21 R HN 0.786 nan 8.270 nan 0.000 0.473 22 G N 1.502 110.244 108.800 -0.096 0.000 2.358 22 G HA2 0.193 4.153 3.960 -0.000 0.000 0.301 22 G HA3 0.193 4.153 3.960 -0.000 0.000 0.301 22 G C -1.938 172.948 174.900 -0.023 0.000 1.539 22 G CA -1.041 44.028 45.100 -0.052 0.000 0.893 22 G HN 0.204 nan 8.290 nan 0.000 0.636 23 K N 0.680 121.074 120.400 -0.010 0.000 2.316 23 K HA 0.476 4.796 4.320 -0.000 0.000 0.289 23 K C 0.465 177.068 176.600 0.006 0.000 1.070 23 K CA -0.450 55.841 56.287 0.006 0.000 0.928 23 K CB 1.539 34.045 32.500 0.010 0.000 1.039 23 K HN 0.385 nan 8.250 nan 0.000 0.480 24 V N 5.460 125.381 119.914 0.012 0.000 2.420 24 V HA -0.106 4.014 4.120 -0.000 0.000 0.274 24 V C 1.387 177.486 176.094 0.009 0.000 1.003 24 V CA 0.359 62.665 62.300 0.009 0.000 1.092 24 V CB -0.268 31.563 31.823 0.014 0.000 1.002 24 V HN 0.723 nan 8.190 nan 0.000 0.473 25 K N 3.813 124.216 120.400 0.005 0.000 2.032 25 K HA -0.131 4.189 4.320 -0.000 0.000 0.209 25 K C 0.596 177.199 176.600 0.005 0.000 1.048 25 K CA 1.908 58.197 56.287 0.004 0.000 0.927 25 K CB -0.024 32.477 32.500 0.001 0.000 0.712 25 K HN 0.998 nan 8.250 nan 0.000 0.441 26 N N -1.719 116.984 118.700 0.005 0.000 2.666 26 N HA 0.147 4.887 4.740 -0.000 0.000 0.260 26 N C -1.401 174.112 175.510 0.004 0.000 1.077 26 N CA -0.654 52.399 53.050 0.005 0.000 1.026 26 N CB 1.784 40.273 38.487 0.003 0.000 1.653 26 N HN -0.183 nan 8.380 nan 0.000 0.533 27 V N 3.072 122.989 119.914 0.005 0.000 2.649 27 V HA 0.454 4.574 4.120 -0.000 0.000 0.292 27 V C -0.391 175.704 176.094 0.003 0.000 1.055 27 V CA -0.154 62.149 62.300 0.005 0.000 1.023 27 V CB 0.839 32.665 31.823 0.006 0.000 0.992 27 V HN 0.639 nan 8.190 nan 0.000 0.480 28 L N 5.555 126.780 121.223 0.002 0.000 2.331 28 L HA 0.437 4.777 4.340 -0.000 0.000 0.275 28 L C 1.503 178.372 176.870 -0.000 0.000 1.022 28 L CA -0.246 54.594 54.840 0.001 0.000 0.812 28 L CB 2.119 44.178 42.059 0.001 0.000 1.257 28 L HN 0.873 nan 8.230 nan 0.000 0.435 29 S N -0.929 114.770 115.700 -0.002 0.000 2.440 29 S HA -0.165 4.305 4.470 -0.000 0.000 0.238 29 S C 1.598 176.196 174.600 -0.002 0.000 1.010 29 S CA 1.265 59.463 58.200 -0.003 0.000 0.972 29 S CB -0.309 62.889 63.200 -0.004 0.000 0.774 29 S HN 0.688 nan 8.310 nan 0.000 0.501 30 S N 1.073 116.772 115.700 -0.001 0.000 2.465 30 S HA 0.225 4.695 4.470 -0.000 0.000 0.241 30 S C 1.782 176.381 174.600 -0.000 0.000 1.000 30 S CA 0.868 59.068 58.200 -0.001 0.000 0.964 30 S CB -0.677 62.523 63.200 0.000 0.000 0.763 30 S HN 1.108 nan 8.310 nan 0.000 0.512 31 G N 0.711 109.511 108.800 -0.000 0.000 2.195 31 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.224 31 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.224 31 G C -0.106 174.795 174.900 0.002 0.000 0.990 31 G CA -0.183 44.917 45.100 0.001 0.000 0.639 31 G HN 0.492 nan 8.290 nan 0.000 0.514 32 K N 0.415 120.816 120.400 0.002 0.000 2.118 32 K HA 0.727 5.047 4.320 -0.000 0.000 0.254 32 K C 0.306 176.908 176.600 0.003 0.000 0.961 32 K CA -0.347 55.942 56.287 0.002 0.000 0.876 32 K CB 2.762 35.263 32.500 0.002 0.000 1.077 32 K HN 0.645 nan 8.250 nan 0.000 0.440 33 V N -1.246 118.670 119.914 0.003 0.000 3.046 33 V HA 0.633 4.753 4.120 -0.000 0.000 0.316 33 V C -0.594 175.501 176.094 0.002 0.000 1.104 33 V CA -1.058 61.244 62.300 0.004 0.000 1.006 33 V CB 1.465 33.291 31.823 0.006 0.000 1.058 33 V HN 0.654 nan 8.190 nan 0.000 0.440 34 I N 2.204 122.775 120.570 0.002 0.000 2.420 34 I HA 0.473 4.643 4.170 -0.000 0.000 0.282 34 I C -0.586 175.531 176.117 -0.000 0.000 1.019 34 I CA -0.787 60.513 61.300 0.000 0.000 1.130 34 I CB 1.641 39.641 38.000 -0.000 0.000 1.262 34 I HN 0.404 nan 8.210 nan 0.000 0.454 35 V N 5.117 125.029 119.914 -0.003 0.000 2.509 35 V HA 0.132 4.252 4.120 -0.000 0.000 0.284 35 V C 0.655 176.744 176.094 -0.009 0.000 1.047 35 V CA -0.649 61.647 62.300 -0.005 0.000 0.952 35 V CB 1.484 33.301 31.823 -0.009 0.000 0.988 35 V HN 0.779 nan 8.190 nan 0.000 0.469 36 E N 3.697 123.892 120.200 -0.009 0.000 2.493 36 E HA 0.170 4.520 4.350 -0.000 0.000 0.255 36 E C 0.995 177.586 176.600 -0.016 0.000 0.999 36 E CA 0.656 57.049 56.400 -0.011 0.000 0.934 36 E CB 0.175 29.869 29.700 -0.010 0.000 0.940 36 E HN 1.143 nan 8.360 nan 0.000 0.473 37 G N 4.836 113.627 108.800 -0.016 0.000 2.386 37 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.295 37 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.295 37 G C 0.183 175.070 174.900 -0.022 0.000 0.979 37 G CA 0.499 45.588 45.100 -0.018 0.000 1.193 37 G HN 0.594 nan 8.290 nan 0.000 0.508 38 I N -0.998 119.561 120.570 -0.018 0.000 4.439 38 I HA 0.373 4.543 4.170 -0.000 0.000 0.331 38 I C 0.355 176.463 176.117 -0.015 0.000 1.345 38 I CA -0.562 60.726 61.300 -0.020 0.000 1.193 38 I CB 0.624 38.612 38.000 -0.019 0.000 1.221 38 I HN 0.231 nan 8.210 nan 0.000 0.429 39 N N 0.784 119.476 118.700 -0.013 0.000 2.976 39 N HA 0.229 4.969 4.740 -0.000 0.000 0.220 39 N C -1.229 174.275 175.510 -0.010 0.000 1.428 39 N CA -0.210 52.834 53.050 -0.010 0.000 0.748 39 N CB 0.680 39.163 38.487 -0.007 0.000 1.484 39 N HN -0.096 nan 8.380 nan 0.000 0.578 40 L N 0.413 121.628 121.223 -0.012 0.000 2.479 40 L HA 0.471 4.811 4.340 -0.000 0.000 0.248 40 L C 1.410 178.272 176.870 -0.014 0.000 1.205 40 L CA 0.040 54.871 54.840 -0.015 0.000 0.817 40 L CB 0.691 42.739 42.059 -0.018 0.000 1.162 40 L HN 0.307 nan 8.230 nan 0.000 0.486 41 V N -2.252 117.650 119.914 -0.019 0.000 6.997 41 V HA 0.664 4.784 4.120 -0.000 0.000 0.248 41 V C -0.274 175.797 176.094 -0.039 0.000 1.621 41 V CA -0.413 61.876 62.300 -0.018 0.000 0.743 41 V CB 0.684 32.501 31.823 -0.011 0.000 1.826 41 V HN 0.585 nan 8.190 nan 0.000 0.339 42 K N -0.448 119.915 120.400 -0.061 0.000 3.148 42 K HA 0.205 4.525 4.320 -0.000 0.000 0.107 42 K C -0.219 176.245 176.600 -0.227 0.000 0.961 42 K CA -0.176 56.024 56.287 -0.145 0.000 1.018 42 K CB -0.194 32.221 32.500 -0.142 0.000 0.730 42 K HN 0.463 nan 8.250 nan 0.000 0.340 43 K N 1.690 122.034 120.400 -0.094 0.000 2.401 43 K HA -0.105 4.215 4.320 -0.000 0.000 0.267 43 K C -0.728 175.827 176.600 -0.076 0.000 1.140 43 K CA 0.733 57.003 56.287 -0.030 0.000 1.199 43 K CB -0.191 32.305 32.500 -0.006 0.000 0.822 43 K HN 0.321 nan 8.250 nan 0.000 0.488 44 H N 2.659 121.728 119.070 -0.002 0.000 3.332 44 H HA 0.003 4.559 4.556 -0.000 0.000 0.235 44 H C 0.458 175.785 175.328 -0.001 0.000 1.633 44 H CA -0.046 56.001 56.048 -0.001 0.000 1.288 44 H CB -0.213 29.549 29.762 -0.001 0.000 1.547 44 H HN 0.332 nan 8.280 nan 0.000 0.622 45 Q N 2.371 122.206 119.800 0.058 0.000 2.804 45 Q HA -0.139 4.201 4.340 -0.000 0.000 0.334 45 Q C 0.086 176.111 176.000 0.042 0.000 1.105 45 Q CA 0.709 56.535 55.803 0.039 0.000 1.128 45 Q CB 0.175 28.920 28.738 0.012 0.000 0.972 45 Q HN 0.506 nan 8.270 nan 0.000 0.403 46 K N 6.618 127.043 120.400 0.041 0.000 2.218 46 K HA 0.298 4.618 4.320 -0.000 0.000 0.276 46 K C -1.955 174.657 176.600 0.020 0.000 1.022 46 K CA -1.513 54.792 56.287 0.031 0.000 0.946 46 K CB 0.766 33.282 32.500 0.026 0.000 1.000 46 K HN 0.434 nan 8.250 nan 0.000 0.468 47 P HA -0.098 nan 4.420 nan 0.000 0.302 47 P C -0.212 177.093 177.300 0.009 0.000 1.301 47 P CA -0.115 62.991 63.100 0.011 0.000 0.770 47 P CB 0.407 32.113 31.700 0.009 0.000 1.458 48 V N -1.195 118.723 119.914 0.006 0.000 3.727 48 V HA 0.182 4.302 4.120 -0.000 0.000 0.519 48 V C -2.650 173.447 176.094 0.004 0.000 1.676 48 V CA -1.400 60.903 62.300 0.005 0.000 2.301 48 V CB 0.119 31.945 31.823 0.005 0.000 1.103 48 V HN 0.281 nan 8.190 nan 0.000 0.623 49 P HA -0.007 nan 4.420 nan 0.000 0.231 49 P C 0.305 177.606 177.300 0.002 0.000 1.048 49 P CA 1.627 64.729 63.100 0.003 0.000 0.925 49 P CB 0.062 31.764 31.700 0.003 0.000 0.852 50 A N 3.843 126.665 122.820 0.002 0.000 2.556 50 A HA 0.323 4.643 4.320 -0.000 0.000 0.208 50 A C -0.029 177.556 177.584 0.002 0.000 1.156 50 A CA -0.268 51.770 52.037 0.002 0.000 1.290 50 A CB -0.437 18.564 19.000 0.002 0.000 1.169 50 A HN 0.488 nan 8.150 nan 0.000 0.468 51 L N 0.091 121.315 121.223 0.002 0.000 1.096 51 L HA -0.208 4.132 4.340 -0.000 0.000 0.399 51 L C -0.449 176.422 176.870 0.001 0.000 1.003 51 L CA 0.958 55.799 54.840 0.001 0.000 1.217 51 L CB -0.451 41.609 42.059 0.001 0.000 0.817 51 L HN 0.903 nan 8.230 nan 0.000 0.447 52 N N 3.067 121.768 118.700 0.001 0.000 2.623 52 N HA -0.127 4.613 4.740 -0.000 0.000 0.271 52 N C -0.860 174.651 175.510 0.002 0.000 1.206 52 N CA 0.865 53.916 53.050 0.001 0.000 0.666 52 N CB -0.417 38.071 38.487 0.001 0.000 0.887 52 N HN 0.692 nan 8.380 nan 0.000 0.554 53 Q N -1.094 118.708 119.800 0.002 0.000 4.018 53 Q HA 0.114 4.454 4.340 -0.000 0.000 0.141 53 Q C -2.782 173.220 176.000 0.004 0.000 0.839 53 Q CA -0.957 54.847 55.803 0.003 0.000 0.928 53 Q CB 0.289 29.029 28.738 0.003 0.000 1.522 53 Q HN 0.183 nan 8.270 nan 0.000 0.507 54 P HA -0.061 nan 4.420 nan 0.000 0.215 54 P C 0.695 177.999 177.300 0.006 0.000 1.157 54 P CA 2.015 65.117 63.100 0.004 0.000 0.868 54 P CB 0.005 31.706 31.700 0.002 0.000 0.788 55 G N -0.515 108.289 108.800 0.006 0.000 3.137 55 G HA2 0.263 4.223 3.960 -0.000 0.000 0.686 55 G HA3 0.263 4.223 3.960 -0.000 0.000 0.686 55 G C -0.142 174.764 174.900 0.011 0.000 0.988 55 G CA -0.477 44.629 45.100 0.010 0.000 0.789 55 G HN 0.681 nan 8.290 nan 0.000 0.544 56 G N 0.340 109.146 108.800 0.010 0.000 2.561 56 G HA2 0.735 4.695 3.960 -0.000 0.000 0.310 56 G HA3 0.735 4.695 3.960 -0.000 0.000 0.310 56 G C -0.709 174.188 174.900 -0.005 0.000 1.292 56 G CA -0.498 44.605 45.100 0.006 0.000 0.811 56 G HN 1.127 nan 8.290 nan 0.000 0.482 57 I N 0.487 121.039 120.570 -0.031 0.000 2.428 57 I HA 0.552 4.722 4.170 -0.000 0.000 0.296 57 I C 0.282 176.353 176.117 -0.076 0.000 0.985 57 I CA -0.677 60.571 61.300 -0.087 0.000 1.260 57 I CB 1.577 39.494 38.000 -0.138 0.000 1.389 57 I HN 0.240 nan 8.210 nan 0.000 0.484 58 V N 3.593 123.454 119.914 -0.088 0.000 3.271 58 V HA 0.493 4.613 4.120 -0.000 0.000 0.305 58 V C -0.316 175.736 176.094 -0.071 0.000 1.303 58 V CA -0.585 61.679 62.300 -0.061 0.000 1.038 58 V CB 1.764 33.564 31.823 -0.038 0.000 1.197 58 V HN 0.838 nan 8.190 nan 0.000 0.478 59 E N -0.036 120.135 120.200 -0.048 0.000 3.706 59 E HA 0.240 4.590 4.350 -0.000 0.000 0.253 59 E C -0.599 175.983 176.600 -0.028 0.000 1.109 59 E CA -0.187 56.187 56.400 -0.043 0.000 1.337 59 E CB 0.528 30.202 29.700 -0.043 0.000 1.235 59 E HN 0.560 nan 8.360 nan 0.000 0.391 60 K N 0.854 121.240 120.400 -0.023 0.000 2.202 60 K HA 0.081 4.401 4.320 -0.000 0.000 0.238 60 K C 0.807 177.399 176.600 -0.013 0.000 1.070 60 K CA 0.023 56.300 56.287 -0.016 0.000 0.859 60 K CB 0.483 32.976 32.500 -0.011 0.000 1.140 60 K HN 0.099 nan 8.250 nan 0.000 0.515 61 E N -0.535 119.659 120.200 -0.010 0.000 3.473 61 E HA 0.096 4.446 4.350 -0.000 0.000 0.309 61 E C 0.192 176.789 176.600 -0.006 0.000 1.502 61 E CA 0.594 56.989 56.400 -0.008 0.000 1.525 61 E CB 0.007 29.703 29.700 -0.007 0.000 1.183 61 E HN 0.599 nan 8.360 nan 0.000 0.757 62 A N -1.253 121.565 122.820 -0.004 0.000 1.827 62 A HA 0.507 4.827 4.320 -0.000 0.000 0.196 62 A C -0.011 177.572 177.584 -0.000 0.000 1.833 62 A CA 0.860 52.896 52.037 -0.001 0.000 1.363 62 A CB 0.080 19.079 19.000 -0.001 0.000 1.439 62 A HN 1.098 nan 8.150 nan 0.000 0.391 63 A N -0.696 122.123 122.820 -0.001 0.000 2.429 63 A HA 0.031 4.351 4.320 -0.000 0.000 0.684 63 A C -0.415 177.169 177.584 0.001 0.000 0.143 63 A CA 0.753 52.790 52.037 -0.000 0.000 0.046 63 A CB -1.723 17.277 19.000 0.001 0.000 3.961 63 A HN 1.803 nan 8.150 nan 0.000 0.546 64 I N 1.929 122.500 120.570 0.001 0.000 2.846 64 I HA 0.530 4.700 4.170 -0.000 0.000 0.307 64 I C 0.651 176.770 176.117 0.003 0.000 1.053 64 I CA -0.787 60.514 61.300 0.002 0.000 1.050 64 I CB 1.609 39.610 38.000 0.001 0.000 1.239 64 I HN 0.826 nan 8.210 nan 0.000 0.439 65 Q N 3.645 123.447 119.800 0.003 0.000 2.330 65 Q HA 0.028 4.368 4.340 -0.000 0.000 0.279 65 Q C 0.950 176.953 176.000 0.004 0.000 1.024 65 Q CA 0.031 55.837 55.803 0.003 0.000 0.900 65 Q CB 1.268 30.008 28.738 0.003 0.000 1.221 65 Q HN 0.704 nan 8.270 nan 0.000 0.396 66 V N 2.894 122.811 119.914 0.005 0.000 2.380 66 V HA -0.265 3.855 4.120 -0.000 0.000 0.251 66 V C 1.946 178.044 176.094 0.006 0.000 1.063 66 V CA 2.611 64.915 62.300 0.006 0.000 1.055 66 V CB -0.452 31.375 31.823 0.007 0.000 0.657 66 V HN 0.988 nan 8.190 nan 0.000 0.455 67 S N -0.294 115.409 115.700 0.005 0.000 2.723 67 S HA -0.032 4.438 4.470 -0.000 0.000 0.231 67 S C 1.184 175.788 174.600 0.006 0.000 0.967 67 S CA 1.051 59.254 58.200 0.005 0.000 0.958 67 S CB -0.718 62.484 63.200 0.004 0.000 0.778 67 S HN 0.756 nan 8.310 nan 0.000 0.537 68 N N 0.683 119.388 118.700 0.007 0.000 2.171 68 N HA 0.203 4.943 4.740 -0.000 0.000 0.212 68 N C -0.204 175.313 175.510 0.013 0.000 1.184 68 N CA 0.459 53.514 53.050 0.009 0.000 0.888 68 N CB 1.733 40.224 38.487 0.007 0.000 1.038 68 N HN 0.541 nan 8.380 nan 0.000 0.517 69 V N -2.158 117.764 119.914 0.014 0.000 2.925 69 V HA 0.981 5.101 4.120 -0.000 0.000 0.311 69 V C -0.925 175.187 176.094 0.029 0.000 1.104 69 V CA -1.127 61.186 62.300 0.022 0.000 0.954 69 V CB 1.755 33.588 31.823 0.018 0.000 1.022 69 V HN -0.015 nan 8.190 nan 0.000 0.427 70 A N 4.475 127.327 122.820 0.052 0.000 2.401 70 A HA 0.881 5.201 4.320 -0.000 0.000 0.310 70 A C -0.198 177.452 177.584 0.110 0.000 1.075 70 A CA -0.961 51.113 52.037 0.061 0.000 0.746 70 A CB 1.350 20.392 19.000 0.070 0.000 1.277 70 A HN 1.635 nan 8.150 nan 0.000 0.425 71 I N -0.294 120.330 120.570 0.090 0.000 2.436 71 I HA 0.293 4.463 4.170 -0.000 0.000 0.289 71 I C -0.542 175.763 176.117 0.314 0.000 1.083 71 I CA -0.164 61.233 61.300 0.162 0.000 1.372 71 I CB -0.115 37.918 38.000 0.056 0.000 1.408 71 I HN 0.478 nan 8.210 nan 0.000 0.516 72 F N 7.054 127.085 119.950 0.134 0.000 2.533 72 F HA 0.078 4.605 4.527 -0.000 0.000 0.378 72 F C 1.643 177.529 175.800 0.144 0.000 1.070 72 F CA -0.309 57.759 58.000 0.114 0.000 1.172 72 F CB 0.323 39.357 39.000 0.057 0.000 1.085 72 F HN 0.664 nan 8.300 nan 0.000 0.552 73 N N 4.304 122.927 118.700 -0.127 0.000 2.457 73 N HA 0.057 4.797 4.740 -0.000 0.000 0.180 73 N C 1.378 176.656 175.510 -0.387 0.000 1.050 73 N CA 0.628 53.424 53.050 -0.422 0.000 0.906 73 N CB 0.019 38.094 38.487 -0.687 0.000 0.968 73 N HN 0.709 nan 8.380 nan 0.000 0.445 74 A N -0.061 122.515 122.820 -0.407 0.000 4.115 74 A HA -0.338 3.982 4.320 -0.000 0.000 0.268 74 A C 1.821 179.273 177.584 -0.219 0.000 0.917 74 A CA 1.523 53.435 52.037 -0.208 0.000 1.090 74 A CB -2.324 16.682 19.000 0.009 0.000 1.067 74 A HN 0.759 nan 8.150 nan 0.000 0.828 75 A N -1.588 121.055 122.820 -0.295 0.000 2.132 75 A HA 0.388 4.708 4.320 -0.000 0.000 0.213 75 A C 1.800 179.264 177.584 -0.200 0.000 1.154 75 A CA 2.270 54.170 52.037 -0.227 0.000 0.753 75 A CB -0.333 18.507 19.000 -0.265 0.000 0.826 75 A HN 1.867 nan 8.150 nan 0.000 0.469 76 T N -6.400 107.998 114.554 -0.259 0.000 3.186 76 T HA 0.414 4.764 4.350 -0.000 0.000 0.292 76 T C 0.938 175.486 174.700 -0.253 0.000 0.915 76 T CA 1.023 63.001 62.100 -0.203 0.000 0.902 76 T CB -0.157 68.613 68.868 -0.165 0.000 1.192 76 T HN 1.775 nan 8.240 nan 0.000 0.563 77 G N 1.812 110.335 108.800 -0.462 0.000 2.353 77 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.294 77 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.294 77 G C -0.202 174.338 174.900 -0.600 0.000 1.077 77 G CA 0.495 45.236 45.100 -0.599 0.000 1.098 77 G HN 0.724 nan 8.290 nan 0.000 0.511 78 K N -1.509 118.339 120.400 -0.921 0.000 2.236 78 K HA 0.793 5.113 4.320 -0.000 0.000 0.282 78 K C -1.017 175.463 176.600 -0.201 0.000 0.612 78 K CA 0.287 56.390 56.287 -0.306 0.000 0.506 78 K CB 0.292 32.724 32.500 -0.113 0.000 1.366 78 K HN 1.556 nan 8.250 nan 0.000 0.416 79 A N 0.685 123.495 122.820 -0.015 0.000 2.594 79 A HA 0.626 4.946 4.320 -0.000 0.000 0.295 79 A C -1.927 175.698 177.584 0.070 0.000 1.071 79 A CA -0.379 51.707 52.037 0.082 0.000 0.685 79 A CB 1.491 20.555 19.000 0.107 0.000 1.285 79 A HN 0.463 nan 8.150 nan 0.000 0.405 80 D N 1.006 121.470 120.400 0.108 0.000 2.656 80 D HA 0.432 5.072 4.640 -0.000 0.000 0.303 80 D C 0.548 176.796 176.300 -0.087 0.000 1.199 80 D CA -0.151 53.874 54.000 0.041 0.000 0.797 80 D CB 0.701 41.572 40.800 0.119 0.000 1.170 80 D HN 0.652 nan 8.370 nan 0.000 0.509 81 R N -0.976 119.456 120.500 -0.114 0.000 3.772 81 R HA -0.301 4.039 4.340 -0.000 0.000 0.480 81 R C 0.875 176.958 176.300 -0.362 0.000 0.241 81 R CA 2.011 57.993 56.100 -0.197 0.000 1.508 81 R CB -1.175 29.008 30.300 -0.195 0.000 0.956 81 R HN 0.214 nan 8.270 nan 0.000 0.583 82 V N -2.780 116.825 119.914 -0.516 0.000 4.290 82 V HA 0.395 4.515 4.120 -0.000 0.000 0.159 82 V C 0.749 176.137 176.094 -1.176 0.000 1.350 82 V CA 0.310 62.136 62.300 -0.790 0.000 1.154 82 V CB 0.013 31.408 31.823 -0.714 0.000 1.236 82 V HN 1.313 nan 8.190 nan 0.000 0.608 83 G N 0.956 109.033 108.800 -1.204 0.000 2.901 83 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.654 83 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.654 83 G C -1.022 173.014 174.900 -1.440 0.000 1.550 83 G CA 0.148 44.458 45.100 -1.315 0.000 0.978 83 G HN 0.556 nan 8.290 nan 0.000 0.566 84 F N 0.504 120.416 119.950 -0.065 0.000 2.631 84 F HA 0.984 5.511 4.527 -0.000 0.000 0.308 84 F C 0.412 176.442 175.800 0.383 0.000 1.097 84 F CA -0.916 57.197 58.000 0.188 0.000 0.952 84 F CB 2.387 41.428 39.000 0.068 0.000 1.307 84 F HN 0.827 nan 8.300 nan 0.000 0.450 85 R N 1.183 121.986 120.500 0.505 0.000 3.872 85 R HA 0.397 4.737 4.340 -0.000 0.000 0.252 85 R C -2.498 174.017 176.300 0.359 0.000 0.903 85 R CA -1.485 54.819 56.100 0.340 0.000 0.794 85 R CB 0.238 30.677 30.300 0.231 0.000 1.404 85 R HN 0.719 nan 8.270 nan 0.000 0.511 86 F N 0.107 120.100 119.950 0.072 0.000 2.780 86 F HA 0.123 4.649 4.527 -0.000 0.000 0.320 86 F C 0.858 176.671 175.800 0.022 0.000 1.118 86 F CA 0.133 58.157 58.000 0.040 0.000 0.964 86 F CB 0.697 39.733 39.000 0.062 0.000 1.249 86 F HN 0.691 nan 8.300 nan 0.000 0.455 87 E N 1.647 121.649 120.200 -0.330 0.000 2.072 87 E HA -0.041 4.309 4.350 -0.000 0.000 0.191 87 E C 0.392 177.098 176.600 0.177 0.000 0.985 87 E CA 1.669 58.006 56.400 -0.104 0.000 0.801 87 E CB -0.160 29.389 29.700 -0.253 0.000 0.750 87 E HN 0.556 nan 8.360 nan 0.000 0.452 88 D N 0.172 120.905 120.400 0.555 0.000 2.432 88 D HA 0.143 4.783 4.640 -0.000 0.000 0.258 88 D C 0.341 176.824 176.300 0.305 0.000 1.146 88 D CA -0.269 53.987 54.000 0.427 0.000 1.015 88 D CB 1.004 42.076 40.800 0.453 0.000 1.107 88 D HN 0.181 nan 8.370 nan 0.000 0.529 89 G N 1.305 110.176 108.800 0.117 0.000 2.662 89 G HA2 0.135 4.095 3.960 -0.000 0.000 0.285 89 G HA3 0.135 4.095 3.960 -0.000 0.000 0.285 89 G C -0.100 174.767 174.900 -0.054 0.000 0.672 89 G CA 0.234 45.358 45.100 0.040 0.000 2.098 89 G HN 0.358 nan 8.290 nan 0.000 0.538 90 K N 1.263 121.625 120.400 -0.063 0.000 2.575 90 K HA 0.126 4.446 4.320 -0.000 0.000 0.255 90 K C 0.391 176.981 176.600 -0.016 0.000 0.953 90 K CA -0.879 55.299 56.287 -0.182 0.000 0.840 90 K CB 2.210 34.348 32.500 -0.603 0.000 1.303 90 K HN 0.219 nan 8.250 nan 0.000 0.438 91 K N 1.123 121.538 120.400 0.024 0.000 1.969 91 K HA -0.062 4.258 4.320 -0.000 0.000 0.223 91 K C -0.389 176.356 176.600 0.242 0.000 1.048 91 K CA 1.842 58.208 56.287 0.131 0.000 0.983 91 K CB -0.135 32.422 32.500 0.095 0.000 0.738 91 K HN 0.429 nan 8.250 nan 0.000 0.446 92 V N 0.586 120.622 119.914 0.204 0.000 3.480 92 V HA -0.234 3.886 4.120 -0.000 0.000 0.494 92 V C -0.618 175.647 176.094 0.286 0.000 0.682 92 V CA 0.848 63.291 62.300 0.238 0.000 2.039 92 V CB -1.060 30.956 31.823 0.322 0.000 2.474 92 V HN 0.460 nan 8.190 nan 0.000 0.505 93 R N 4.237 124.815 120.500 0.129 0.000 2.457 93 R HA 0.805 5.145 4.340 -0.000 0.000 0.284 93 R C -0.404 175.870 176.300 -0.042 0.000 1.024 93 R CA -0.392 55.603 56.100 -0.176 0.000 1.025 93 R CB 1.238 31.328 30.300 -0.350 0.000 1.063 93 R HN 0.787 nan 8.270 nan 0.000 0.493 94 F N -0.256 119.549 119.950 -0.241 0.000 2.562 94 F HA 0.456 4.983 4.527 -0.000 0.000 0.319 94 F C -1.048 174.690 175.800 -0.103 0.000 1.154 94 F CA -1.755 56.205 58.000 -0.068 0.000 0.931 94 F CB 0.601 39.605 39.000 0.007 0.000 1.198 94 F HN 0.216 nan 8.300 nan 0.000 0.444 95 F N 4.183 124.130 119.950 -0.006 0.000 2.602 95 F HA 0.167 4.694 4.527 -0.000 0.000 0.385 95 F C 1.192 176.999 175.800 0.011 0.000 1.063 95 F CA -0.119 57.843 58.000 -0.062 0.000 1.233 95 F CB 0.124 39.104 39.000 -0.034 0.000 1.067 95 F HN 0.421 nan 8.300 nan 0.000 0.564 96 K N 1.540 121.977 120.400 0.062 0.000 2.170 96 K HA 0.007 4.327 4.320 -0.000 0.000 0.241 96 K C 1.375 178.046 176.600 0.119 0.000 1.071 96 K CA 0.916 57.256 56.287 0.087 0.000 0.822 96 K CB -0.122 32.376 32.500 -0.003 0.000 1.097 96 K HN 0.840 nan 8.250 nan 0.000 0.522 97 S N -0.743 115.010 115.700 0.089 0.000 1.794 97 S HA -0.347 4.123 4.470 -0.000 0.000 0.226 97 S C 0.764 175.400 174.600 0.059 0.000 0.924 97 S CA 2.074 60.309 58.200 0.059 0.000 1.546 97 S CB -1.638 61.584 63.200 0.036 0.000 2.033 97 S HN 0.790 nan 8.310 nan 0.000 0.543 98 N N 0.623 119.373 118.700 0.082 0.000 2.171 98 N HA 0.417 5.157 4.740 -0.000 0.000 0.212 98 N C 0.413 175.978 175.510 0.091 0.000 1.184 98 N CA 0.719 53.805 53.050 0.059 0.000 0.888 98 N CB 0.281 38.780 38.487 0.021 0.000 1.038 98 N HN 0.960 nan 8.380 nan 0.000 0.517 99 S N -0.153 115.659 115.700 0.187 0.000 3.477 99 S HA -0.240 4.230 4.470 -0.000 0.000 0.357 99 S C 0.988 175.691 174.600 0.172 0.000 1.083 99 S CA 1.092 59.429 58.200 0.228 0.000 1.042 99 S CB -1.463 61.736 63.200 -0.001 0.000 0.911 99 S HN 0.576 nan 8.310 nan 0.000 0.490 100 E N 1.532 121.855 120.200 0.205 0.000 2.130 100 E HA -0.109 4.241 4.350 -0.000 0.000 0.196 100 E C 0.513 177.232 176.600 0.198 0.000 0.998 100 E CA 1.689 58.172 56.400 0.138 0.000 0.806 100 E CB -0.447 29.275 29.700 0.037 0.000 0.738 100 E HN 0.698 nan 8.360 nan 0.000 0.459 101 T N 0.232 115.001 114.554 0.359 0.000 2.183 101 T HA -0.239 4.111 4.350 -0.000 0.000 0.552 101 T C 0.019 174.900 174.700 0.301 0.000 0.866 101 T CA 0.526 62.829 62.100 0.339 0.000 2.936 101 T CB -1.315 67.674 68.868 0.202 0.000 1.770 101 T HN 0.339 nan 8.240 nan 0.000 0.456 102 I N 0.000 120.804 120.570 0.390 0.000 2.984 102 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 102 I CA 0.000 61.501 61.300 0.334 0.000 1.566 102 I CB 0.000 38.317 38.000 0.528 0.000 1.214 102 I HN 0.000 nan 8.210 nan 0.000 0.494