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 3ers_1_X DATA FIRST_RESID 1 DATA SEQUENCE METVAYADFA RLEMRVGKIV EVKRHENADK LYIVQVDVGQ KTLQTVTSLV DATA SEQUENCE PYYSEEELMG KTVVVLCNLQ KAKMRGETSE CMLLCAETDD GSESVLLTPE DATA SEQUENCE RMMPAGVRVV LD 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 0.000 176.306 176.300 0.009 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 E N 1.266 121.471 120.200 0.010 0.000 2.409 2 E HA 0.393 4.740 4.350 -0.004 0.000 0.257 2 E C -0.221 176.387 176.600 0.014 0.000 1.150 2 E CA -0.085 56.322 56.400 0.011 0.000 0.942 2 E CB 0.660 30.366 29.700 0.010 0.000 0.979 2 E HN 0.698 nan 8.360 nan 0.000 0.447 3 T N -1.529 113.034 114.554 0.016 0.000 2.898 3 T HA 0.268 4.616 4.350 -0.004 0.000 0.301 3 T C 0.619 175.334 174.700 0.024 0.000 1.049 3 T CA -0.206 61.907 62.100 0.021 0.000 1.095 3 T CB 0.898 69.778 68.868 0.020 0.000 0.976 3 T HN 1.578 nan 8.240 nan 0.000 0.539 4 V N -0.673 119.259 119.914 0.030 0.000 3.592 4 V HA 0.187 4.305 4.120 -0.004 0.000 0.448 4 V C -0.175 175.951 176.094 0.054 0.000 0.679 4 V CA -0.114 62.211 62.300 0.041 0.000 1.920 4 V CB -2.203 29.648 31.823 0.048 0.000 2.362 4 V HN 2.009 nan 8.190 nan 0.000 0.492 5 A N 5.203 128.059 122.820 0.060 0.000 2.279 5 A HA 0.790 5.108 4.320 -0.004 0.000 0.303 5 A C 0.332 177.989 177.584 0.120 0.000 1.108 5 A CA -0.041 52.049 52.037 0.089 0.000 0.830 5 A CB 0.680 19.726 19.000 0.076 0.000 1.106 5 A HN 1.920 nan 8.150 nan 0.000 0.493 6 Y N 1.613 121.943 120.300 0.050 0.000 2.207 6 Y HA -0.199 4.348 4.550 -0.004 0.000 0.287 6 Y C 2.320 178.289 175.900 0.115 0.000 1.156 6 Y CA 2.480 60.625 58.100 0.076 0.000 1.182 6 Y CB -0.369 38.119 38.460 0.047 0.000 0.979 6 Y HN 0.657 nan 8.280 nan 0.000 0.521 7 A N 0.102 122.958 122.820 0.059 0.000 1.940 7 A HA -0.222 4.096 4.320 -0.004 0.000 0.219 7 A C 1.982 179.520 177.584 -0.076 0.000 1.176 7 A CA 2.020 54.048 52.037 -0.015 0.000 0.631 7 A CB -0.786 18.243 19.000 0.049 0.000 0.814 7 A HN 0.581 nan 8.150 nan 0.000 0.446 8 D N -1.275 119.104 120.400 -0.035 0.000 2.144 8 D HA -0.131 4.506 4.640 -0.004 0.000 0.199 8 D C 1.612 177.875 176.300 -0.061 0.000 0.984 8 D CA 1.269 55.249 54.000 -0.033 0.000 0.834 8 D CB -0.342 40.463 40.800 0.008 0.000 0.955 8 D HN 0.549 nan 8.370 nan 0.000 0.465 9 F N 1.714 121.533 119.950 -0.218 0.000 2.206 9 F HA 0.008 4.533 4.527 -0.004 0.000 0.298 9 F C 2.260 177.887 175.800 -0.290 0.000 1.090 9 F CA 1.125 58.980 58.000 -0.242 0.000 1.323 9 F CB -0.044 38.797 39.000 -0.266 0.000 1.028 9 F HN -0.099 nan 8.300 nan 0.000 0.492 10 A N 1.453 124.069 122.820 -0.340 0.000 2.019 10 A HA -0.208 4.109 4.320 -0.004 0.000 0.219 10 A C 2.213 179.656 177.584 -0.234 0.000 1.164 10 A CA 1.577 53.432 52.037 -0.305 0.000 0.644 10 A CB -0.922 17.930 19.000 -0.248 0.000 0.805 10 A HN 0.606 nan 8.150 nan 0.000 0.449 11 R N -0.362 120.016 120.500 -0.203 0.000 2.280 11 R HA 0.132 4.470 4.340 -0.004 0.000 0.207 11 R C -0.104 176.088 176.300 -0.179 0.000 1.043 11 R CA 0.236 56.248 56.100 -0.147 0.000 1.006 11 R CB -0.617 29.621 30.300 -0.103 0.000 0.885 11 R HN 0.394 nan 8.270 nan 0.000 0.467 12 L N 2.103 123.153 121.223 -0.288 0.000 2.305 12 L HA 0.232 4.570 4.340 -0.004 0.000 0.281 12 L C 0.045 176.756 176.870 -0.265 0.000 1.085 12 L CA -0.330 54.332 54.840 -0.295 0.000 0.813 12 L CB 1.371 43.169 42.059 -0.435 0.000 1.157 12 L HN 0.241 nan 8.230 nan 0.000 0.436 13 E N 4.837 124.935 120.200 -0.169 0.000 1.993 13 E HA 0.326 4.673 4.350 -0.004 0.000 0.271 13 E C -0.979 175.555 176.600 -0.110 0.000 1.008 13 E CA -0.385 55.942 56.400 -0.122 0.000 0.814 13 E CB 0.657 30.311 29.700 -0.076 0.000 1.098 13 E HN 0.522 nan 8.360 nan 0.000 0.407 14 M N 3.804 123.333 119.600 -0.118 0.000 2.336 14 M HA 0.483 4.961 4.480 -0.004 0.000 0.342 14 M C -0.271 176.012 176.300 -0.030 0.000 1.128 14 M CA -0.414 54.842 55.300 -0.073 0.000 1.016 14 M CB 1.872 34.426 32.600 -0.076 0.000 1.665 14 M HN 0.248 nan 8.290 nan 0.000 0.445 15 R N 1.109 121.598 120.500 -0.018 0.000 2.774 15 R HA 0.645 4.983 4.340 -0.004 0.000 0.272 15 R C -1.335 174.964 176.300 -0.002 0.000 1.000 15 R CA -1.034 55.063 56.100 -0.005 0.000 0.906 15 R CB 2.257 32.551 30.300 -0.010 0.000 1.227 15 R HN 0.410 nan 8.270 nan 0.000 0.468 16 V N 1.344 121.261 119.914 0.004 0.000 2.637 16 V HA 0.389 4.507 4.120 -0.004 0.000 0.296 16 V C 0.776 176.867 176.094 -0.006 0.000 1.046 16 V CA 0.325 62.626 62.300 0.001 0.000 1.066 16 V CB 1.136 32.962 31.823 0.005 0.000 0.968 16 V HN 0.963 nan 8.190 nan 0.000 0.483 17 G N 3.906 112.699 108.800 -0.012 0.000 2.730 17 G HA2 0.713 4.671 3.960 -0.004 0.000 0.289 17 G HA3 0.713 4.671 3.960 -0.004 0.000 0.289 17 G C -1.328 173.561 174.900 -0.019 0.000 1.341 17 G CA -0.859 44.232 45.100 -0.015 0.000 0.932 17 G HN 0.567 nan 8.290 nan 0.000 0.481 18 K N 0.287 120.676 120.400 -0.019 0.000 2.443 18 K HA 0.384 4.701 4.320 -0.004 0.000 0.252 18 K C -0.683 175.902 176.600 -0.025 0.000 0.933 18 K CA -0.688 55.586 56.287 -0.023 0.000 0.792 18 K CB 2.868 35.359 32.500 -0.016 0.000 1.185 18 K HN 0.346 nan 8.250 nan 0.000 0.425 19 I N 3.390 123.939 120.570 -0.035 0.000 2.587 19 I HA -0.079 4.089 4.170 -0.004 0.000 0.284 19 I C 1.346 177.450 176.117 -0.022 0.000 1.134 19 I CA 0.055 61.335 61.300 -0.033 0.000 1.410 19 I CB 0.573 38.543 38.000 -0.050 0.000 1.392 19 I HN 0.500 nan 8.210 nan 0.000 0.545 20 V N 1.650 121.556 119.914 -0.014 0.000 3.556 20 V HA 0.380 4.498 4.120 -0.004 0.000 0.287 20 V C 0.314 176.406 176.094 -0.003 0.000 1.422 20 V CA 0.098 62.393 62.300 -0.008 0.000 1.038 20 V CB 0.049 31.868 31.823 -0.006 0.000 0.850 20 V HN 0.827 nan 8.190 nan 0.000 0.437 21 E N -0.007 120.192 120.200 -0.002 0.000 2.347 21 E HA 0.610 4.958 4.350 -0.004 0.000 0.285 21 E C -2.154 174.452 176.600 0.010 0.000 0.925 21 E CA -0.427 55.975 56.400 0.005 0.000 0.779 21 E CB 2.911 32.613 29.700 0.004 0.000 1.233 21 E HN 0.079 nan 8.360 nan 0.000 0.414 22 V N 4.550 124.478 119.914 0.023 0.000 2.531 22 V HA 0.527 4.645 4.120 -0.004 0.000 0.301 22 V C -0.470 175.658 176.094 0.057 0.000 1.034 22 V CA -0.776 61.556 62.300 0.053 0.000 0.865 22 V CB 1.871 33.734 31.823 0.067 0.000 0.995 22 V HN 0.504 nan 8.190 nan 0.000 0.424 23 K N 3.720 124.142 120.400 0.037 0.000 2.443 23 K HA 0.583 4.901 4.320 -0.004 0.000 0.252 23 K C -1.303 175.157 176.600 -0.234 0.000 0.933 23 K CA -0.915 55.328 56.287 -0.073 0.000 0.792 23 K CB 2.328 34.764 32.500 -0.107 0.000 1.185 23 K HN 0.472 nan 8.250 nan 0.000 0.425 24 R N 3.304 123.609 120.500 -0.325 0.000 2.409 24 R HA 0.259 4.596 4.340 -0.004 0.000 0.313 24 R C -0.779 175.294 176.300 -0.378 0.000 0.953 24 R CA -0.549 55.180 56.100 -0.619 0.000 0.849 24 R CB 0.313 30.338 30.300 -0.459 0.000 1.171 24 R HN 0.645 nan 8.270 nan 0.000 0.458 25 H N 2.155 121.071 119.070 -0.256 0.000 2.790 25 H HA -0.023 4.531 4.556 -0.002 0.000 0.358 25 H C 0.919 176.171 175.328 -0.128 0.000 1.103 25 H CA 0.070 56.031 56.048 -0.146 0.000 1.426 25 H CB 1.131 30.828 29.762 -0.109 0.000 1.424 25 H HN 0.561 nan 8.280 nan 0.000 0.599 26 E N 1.790 122.027 120.200 0.062 0.000 2.085 26 E HA -0.158 4.190 4.350 -0.004 0.000 0.194 26 E C 0.396 176.999 176.600 0.005 0.000 0.994 26 E CA 1.237 57.644 56.400 0.012 0.000 0.801 26 E CB 0.143 29.849 29.700 0.010 0.000 0.743 26 E HN 0.461 nan 8.360 nan 0.000 0.453 27 N N 0.309 119.016 118.700 0.012 0.000 2.327 27 N HA 0.299 5.036 4.740 -0.004 0.000 0.231 27 N C -0.560 174.957 175.510 0.012 0.000 1.130 27 N CA 0.693 53.745 53.050 0.004 0.000 0.845 27 N CB 0.532 39.014 38.487 -0.008 0.000 1.073 27 N HN 0.306 nan 8.380 nan 0.000 0.496 28 A N 1.016 123.839 122.820 0.006 0.000 6.325 28 A HA -0.124 4.193 4.320 -0.004 0.000 0.352 28 A C -1.100 176.485 177.584 0.002 0.000 1.933 28 A CA 0.031 52.057 52.037 -0.018 0.000 0.613 28 A CB -1.145 17.856 19.000 0.001 0.000 1.856 28 A HN 0.478 nan 8.150 nan 0.000 0.410 29 D N -0.827 119.590 120.400 0.028 0.000 4.280 29 D HA -0.009 4.629 4.640 -0.004 0.000 0.225 29 D C 0.293 176.654 176.300 0.102 0.000 1.273 29 D CA 1.812 55.852 54.000 0.068 0.000 0.948 29 D CB -1.053 39.775 40.800 0.046 0.000 0.545 29 D HN 1.646 nan 8.370 nan 0.000 0.247 30 K N -1.359 119.144 120.400 0.172 0.000 9.219 30 K HA -0.301 4.017 4.320 -0.004 0.000 0.503 30 K C -0.091 176.667 176.600 0.264 0.000 0.368 30 K CA 1.143 57.534 56.287 0.172 0.000 1.959 30 K CB -0.777 31.783 32.500 0.101 0.000 0.691 30 K HN 0.281 nan 8.250 nan 0.000 1.032 31 L N 1.461 122.806 121.223 0.205 0.000 2.375 31 L HA 0.441 4.779 4.340 -0.004 0.000 0.271 31 L C -0.520 176.513 176.870 0.272 0.000 1.107 31 L CA 0.322 55.291 54.840 0.216 0.000 0.806 31 L CB 0.652 42.773 42.059 0.103 0.000 1.146 31 L HN 0.196 nan 8.230 nan 0.000 0.447 32 Y N 2.500 122.777 120.300 -0.039 0.000 2.492 32 Y HA 0.498 5.047 4.550 -0.003 0.000 0.346 32 Y C -0.236 175.615 175.900 -0.083 0.000 0.997 32 Y CA -1.319 56.732 58.100 -0.082 0.000 1.025 32 Y CB 1.592 40.023 38.460 -0.049 0.000 1.263 32 Y HN 0.197 nan 8.280 nan 0.000 0.454 33 I N 3.841 124.406 120.570 -0.008 0.000 2.342 33 I HA 0.372 4.539 4.170 -0.004 0.000 0.291 33 I C -0.272 175.856 176.117 0.018 0.000 1.010 33 I CA -0.880 60.410 61.300 -0.016 0.000 1.308 33 I CB 0.566 38.517 38.000 -0.081 0.000 1.400 33 I HN 0.227 nan 8.210 nan 0.000 0.488 34 V N 6.375 126.302 119.914 0.022 0.000 2.540 34 V HA 0.376 4.494 4.120 -0.004 0.000 0.302 34 V C -0.143 175.952 176.094 0.002 0.000 1.035 34 V CA -0.807 61.501 62.300 0.014 0.000 0.873 34 V CB 2.141 33.968 31.823 0.007 0.000 0.992 34 V HN 0.610 nan 8.190 nan 0.000 0.428 35 Q N 3.298 123.098 119.800 -0.001 0.000 2.271 35 Q HA 0.590 4.927 4.340 -0.004 0.000 0.258 35 Q C -0.906 175.088 176.000 -0.009 0.000 0.936 35 Q CA -0.477 55.324 55.803 -0.003 0.000 0.909 35 Q CB 2.371 31.108 28.738 -0.001 0.000 1.253 35 Q HN 0.522 nan 8.270 nan 0.000 0.440 36 V N 2.321 122.229 119.914 -0.011 0.000 2.378 36 V HA 0.117 4.235 4.120 -0.004 0.000 0.288 36 V C -0.174 175.913 176.094 -0.012 0.000 1.016 36 V CA -0.980 61.310 62.300 -0.015 0.000 0.840 36 V CB 1.728 33.540 31.823 -0.019 0.000 0.994 36 V HN 0.614 nan 8.190 nan 0.000 0.431 37 D N 4.280 124.673 120.400 -0.012 0.000 2.358 37 D HA 0.111 4.748 4.640 -0.004 0.000 0.258 37 D C 0.588 176.882 176.300 -0.010 0.000 1.223 37 D CA 0.034 54.029 54.000 -0.009 0.000 0.886 37 D CB 1.627 42.422 40.800 -0.008 0.000 1.120 37 D HN 0.481 nan 8.370 nan 0.000 0.482 38 V N 2.234 122.143 119.914 -0.008 0.000 2.982 38 V HA 0.639 4.757 4.120 -0.004 0.000 0.368 38 V C 1.135 177.225 176.094 -0.005 0.000 1.350 38 V CA 0.376 62.671 62.300 -0.008 0.000 1.251 38 V CB -0.037 31.779 31.823 -0.010 0.000 1.284 38 V HN 0.749 nan 8.190 nan 0.000 0.533 39 G N 1.592 110.389 108.800 -0.004 0.000 4.244 39 G HA2 -0.275 3.683 3.960 -0.004 0.000 0.222 39 G HA3 -0.275 3.683 3.960 -0.004 0.000 0.222 39 G C 0.629 175.528 174.900 -0.002 0.000 1.665 39 G CA 0.426 45.525 45.100 -0.002 0.000 1.315 39 G HN 0.521 nan 8.290 nan 0.000 0.637 40 Q N 1.132 120.931 119.800 -0.002 0.000 2.247 40 Q HA 0.307 4.644 4.340 -0.004 0.000 0.211 40 Q C 0.614 176.612 176.000 -0.003 0.000 0.861 40 Q CA 0.895 56.697 55.803 -0.002 0.000 0.949 40 Q CB 0.581 29.319 28.738 -0.001 0.000 1.115 40 Q HN 0.739 nan 8.270 nan 0.000 0.507 41 K N -1.252 119.145 120.400 -0.004 0.000 2.548 41 K HA 0.559 4.876 4.320 -0.004 0.000 0.282 41 K C -1.167 175.430 176.600 -0.005 0.000 1.006 41 K CA -0.794 55.490 56.287 -0.004 0.000 0.892 41 K CB 1.768 34.266 32.500 -0.005 0.000 1.499 41 K HN -0.315 nan 8.250 nan 0.000 0.433 42 T N 1.735 116.286 114.554 -0.004 0.000 2.812 42 T HA 0.459 4.807 4.350 -0.004 0.000 0.282 42 T C -0.699 173.998 174.700 -0.005 0.000 0.990 42 T CA -0.745 61.352 62.100 -0.005 0.000 0.960 42 T CB 0.543 69.409 68.868 -0.003 0.000 0.948 42 T HN 0.356 nan 8.240 nan 0.000 0.438 43 L N 2.717 123.936 121.223 -0.006 0.000 2.334 43 L HA 0.568 4.905 4.340 -0.004 0.000 0.273 43 L C 0.145 177.012 176.870 -0.005 0.000 1.013 43 L CA -1.013 53.823 54.840 -0.006 0.000 0.816 43 L CB 2.092 44.146 42.059 -0.010 0.000 1.278 43 L HN 0.529 nan 8.230 nan 0.000 0.431 44 Q N 1.323 121.122 119.800 -0.002 0.000 2.243 44 Q HA 0.442 4.780 4.340 -0.004 0.000 0.252 44 Q C -0.913 175.088 176.000 0.001 0.000 0.909 44 Q CA -0.185 55.619 55.803 0.001 0.000 0.922 44 Q CB 1.877 30.618 28.738 0.006 0.000 1.215 44 Q HN 0.642 nan 8.270 nan 0.000 0.427 45 T N 1.882 116.438 114.554 0.003 0.000 2.896 45 T HA 0.580 4.928 4.350 -0.004 0.000 0.297 45 T C -1.573 173.137 174.700 0.015 0.000 1.108 45 T CA -0.555 61.548 62.100 0.005 0.000 1.004 45 T CB 1.530 70.397 68.868 -0.002 0.000 1.159 45 T HN 0.386 nan 8.240 nan 0.000 0.499 46 V N 3.008 122.934 119.914 0.021 0.000 2.409 46 V HA 0.666 4.784 4.120 -0.004 0.000 0.291 46 V C 0.277 176.395 176.094 0.041 0.000 1.020 46 V CA -0.516 61.806 62.300 0.036 0.000 0.848 46 V CB 1.436 33.281 31.823 0.037 0.000 0.990 46 V HN 1.010 nan 8.190 nan 0.000 0.430 47 T N 2.645 117.236 114.554 0.062 0.000 2.907 47 T HA 0.645 4.993 4.350 -0.004 0.000 0.292 47 T C 0.292 175.051 174.700 0.098 0.000 1.043 47 T CA 0.747 62.878 62.100 0.051 0.000 1.003 47 T CB 1.780 70.658 68.868 0.017 0.000 1.084 47 T HN 1.081 nan 8.240 nan 0.000 0.483 48 S N 1.680 117.425 115.700 0.075 0.000 1.495 48 S HA -0.135 4.332 4.470 -0.004 0.000 0.254 48 S C 0.799 175.406 174.600 0.011 0.000 0.682 48 S CA 0.736 58.957 58.200 0.035 0.000 1.326 48 S CB -1.828 61.386 63.200 0.024 0.000 0.714 48 S HN 0.622 nan 8.310 nan 0.000 0.488 49 L N 3.734 124.958 121.223 0.003 0.000 2.592 49 L HA 0.217 4.555 4.340 -0.004 0.000 0.227 49 L C 2.204 179.125 176.870 0.086 0.000 1.127 49 L CA 0.698 55.596 54.840 0.097 0.000 0.884 49 L CB 0.032 42.200 42.059 0.181 0.000 1.065 49 L HN 0.555 nan 8.230 nan 0.000 0.457 50 V N -2.393 117.413 119.914 -0.180 0.000 2.244 50 V HA -0.079 4.038 4.120 -0.004 0.000 0.244 50 V C -0.163 175.840 176.094 -0.152 0.000 1.042 50 V CA 0.877 62.964 62.300 -0.354 0.000 1.006 50 V CB -2.507 28.587 31.823 -1.216 0.000 0.641 50 V HN 0.266 nan 8.190 nan 0.000 0.446 51 P HA -0.240 nan 4.420 nan 0.000 0.215 51 P C 1.845 179.143 177.300 -0.004 0.000 1.157 51 P CA 2.089 65.179 63.100 -0.017 0.000 0.874 51 P CB -0.332 31.384 31.700 0.025 0.000 0.790 52 Y N -0.296 119.951 120.300 -0.088 0.000 2.069 52 Y HA -0.192 4.356 4.550 -0.004 0.000 0.278 52 Y C 0.895 176.640 175.900 -0.258 0.000 1.175 52 Y CA 1.477 59.477 58.100 -0.166 0.000 1.134 52 Y CB -0.907 37.447 38.460 -0.177 0.000 0.965 52 Y HN -0.130 nan 8.280 nan 0.000 0.498 53 Y N -0.074 120.214 120.300 -0.020 0.000 2.387 53 Y HA 0.311 4.858 4.550 -0.004 0.000 0.330 53 Y C 0.711 176.547 175.900 -0.106 0.000 1.133 53 Y CA -0.713 57.331 58.100 -0.092 0.000 1.152 53 Y CB 1.032 39.480 38.460 -0.020 0.000 1.215 53 Y HN -0.058 nan 8.280 nan 0.000 0.466 54 S N 0.321 116.064 115.700 0.072 0.000 2.614 54 S HA 0.120 4.588 4.470 -0.004 0.000 0.265 54 S C 0.740 175.350 174.600 0.015 0.000 1.303 54 S CA -0.585 57.627 58.200 0.020 0.000 1.000 54 S CB 1.024 64.230 63.200 0.011 0.000 0.935 54 S HN 0.819 nan 8.310 nan 0.000 0.551 55 E N 0.590 120.795 120.200 0.009 0.000 2.077 55 E HA -0.168 4.180 4.350 -0.004 0.000 0.193 55 E C 1.948 178.561 176.600 0.021 0.000 0.989 55 E CA 1.281 57.696 56.400 0.025 0.000 0.800 55 E CB -0.141 29.613 29.700 0.090 0.000 0.746 55 E HN 0.801 nan 8.360 nan 0.000 0.452 56 E N 0.558 120.773 120.200 0.024 0.000 2.150 56 E HA -0.209 4.138 4.350 -0.004 0.000 0.193 56 E C 1.953 178.560 176.600 0.013 0.000 0.985 56 E CA 0.701 57.111 56.400 0.017 0.000 0.814 56 E CB 0.110 29.820 29.700 0.017 0.000 0.752 56 E HN 0.232 nan 8.360 nan 0.000 0.466 57 E N 0.225 120.439 120.200 0.023 0.000 2.072 57 E HA -0.141 4.206 4.350 -0.004 0.000 0.191 57 E C 2.154 178.753 176.600 -0.002 0.000 0.985 57 E CA 0.507 56.929 56.400 0.036 0.000 0.801 57 E CB 0.125 29.885 29.700 0.100 0.000 0.750 57 E HN 0.228 nan 8.360 nan 0.000 0.452 58 L N 0.454 121.658 121.223 -0.032 0.000 2.093 58 L HA -0.079 4.259 4.340 -0.004 0.000 0.208 58 L C 1.093 177.926 176.870 -0.061 0.000 1.085 58 L CA 0.211 54.993 54.840 -0.097 0.000 0.755 58 L CB -0.243 41.753 42.059 -0.105 0.000 0.904 58 L HN 0.254 nan 8.230 nan 0.000 0.435 59 M N 0.421 120.004 119.600 -0.028 0.000 2.284 59 M HA -0.007 4.471 4.480 -0.004 0.000 0.351 59 M C 1.395 177.683 176.300 -0.020 0.000 1.443 59 M CA 1.248 56.537 55.300 -0.018 0.000 1.031 59 M CB -0.433 32.165 32.600 -0.004 0.000 1.893 59 M HN 0.396 nan 8.290 nan 0.000 0.456 60 G N 3.333 112.120 108.800 -0.022 0.000 2.205 60 G HA2 -0.285 3.673 3.960 -0.004 0.000 0.261 60 G HA3 -0.285 3.673 3.960 -0.004 0.000 0.261 60 G C 0.398 175.283 174.900 -0.026 0.000 0.980 60 G CA 0.602 45.690 45.100 -0.019 0.000 0.632 60 G HN 0.651 nan 8.290 nan 0.000 0.533 61 K N 1.521 121.896 120.400 -0.042 0.000 2.448 61 K HA 0.377 4.695 4.320 -0.004 0.000 0.278 61 K C 0.123 176.693 176.600 -0.050 0.000 1.009 61 K CA 0.437 56.691 56.287 -0.055 0.000 0.995 61 K CB 0.152 32.590 32.500 -0.103 0.000 0.917 61 K HN 0.095 nan 8.250 nan 0.000 0.481 62 T N 3.825 118.357 114.554 -0.037 0.000 2.794 62 T HA 0.305 4.653 4.350 -0.004 0.000 0.296 62 T C -0.262 174.416 174.700 -0.036 0.000 0.949 62 T CA -0.661 61.422 62.100 -0.028 0.000 1.101 62 T CB 0.711 69.571 68.868 -0.014 0.000 0.905 62 T HN 0.489 nan 8.240 nan 0.000 0.516 63 V N 0.946 120.839 119.914 -0.035 0.000 3.156 63 V HA 0.897 5.015 4.120 -0.004 0.000 0.310 63 V C -0.873 175.209 176.094 -0.021 0.000 1.234 63 V CA -0.999 61.277 62.300 -0.039 0.000 1.065 63 V CB 1.998 33.785 31.823 -0.059 0.000 1.088 63 V HN 0.506 nan 8.190 nan 0.000 0.451 64 V N 1.358 121.262 119.914 -0.017 0.000 2.531 64 V HA 0.735 4.853 4.120 -0.004 0.000 0.301 64 V C -0.374 175.712 176.094 -0.013 0.000 1.034 64 V CA -0.211 62.085 62.300 -0.006 0.000 0.865 64 V CB 1.637 33.465 31.823 0.008 0.000 0.995 64 V HN 1.100 nan 8.190 nan 0.000 0.424 65 V N 3.208 123.112 119.914 -0.016 0.000 2.680 65 V HA 0.723 4.841 4.120 -0.004 0.000 0.309 65 V C -0.734 175.342 176.094 -0.030 0.000 1.052 65 V CA -1.103 61.183 62.300 -0.022 0.000 0.908 65 V CB 1.907 33.716 31.823 -0.023 0.000 1.001 65 V HN 0.648 nan 8.190 nan 0.000 0.431 66 L N 3.709 124.911 121.223 -0.036 0.000 2.265 66 L HA 0.533 4.871 4.340 -0.004 0.000 0.288 66 L C 0.494 177.338 176.870 -0.044 0.000 1.058 66 L CA 0.450 55.259 54.840 -0.051 0.000 0.809 66 L CB 0.793 42.819 42.059 -0.054 0.000 1.179 66 L HN 0.942 nan 8.230 nan 0.000 0.429 67 C N 2.879 122.150 119.300 -0.049 0.000 3.019 67 C HA 0.244 4.702 4.460 -0.004 0.000 0.295 67 C C 1.367 176.334 174.990 -0.038 0.000 1.256 67 C CA 0.109 59.104 59.018 -0.038 0.000 1.706 67 C CB -0.742 26.977 27.740 -0.035 0.000 2.153 67 C HN 0.931 nan 8.230 nan 0.000 0.618 68 N N 0.385 119.055 118.700 -0.049 0.000 2.338 68 N HA 0.144 4.882 4.740 -0.004 0.000 0.251 68 N C -0.475 175.010 175.510 -0.043 0.000 1.199 68 N CA -0.153 52.870 53.050 -0.045 0.000 0.879 68 N CB -0.200 38.256 38.487 -0.052 0.000 1.159 68 N HN 0.226 nan 8.380 nan 0.000 0.514 69 L N 1.476 122.676 121.223 -0.039 0.000 2.426 69 L HA 0.189 4.527 4.340 -0.004 0.000 0.271 69 L C 0.518 177.373 176.870 -0.024 0.000 1.169 69 L CA 0.146 54.966 54.840 -0.033 0.000 0.836 69 L CB 0.430 42.471 42.059 -0.030 0.000 1.112 69 L HN 0.227 nan 8.230 nan 0.000 0.465 70 Q N 2.597 122.384 119.800 -0.022 0.000 2.398 70 Q HA -0.117 4.220 4.340 -0.004 0.000 0.329 70 Q C -0.139 175.853 176.000 -0.012 0.000 1.079 70 Q CA 0.539 56.332 55.803 -0.016 0.000 1.041 70 Q CB 0.220 28.950 28.738 -0.014 0.000 1.084 70 Q HN 0.280 nan 8.270 nan 0.000 0.386 71 K N 1.740 122.134 120.400 -0.010 0.000 2.543 71 K HA 0.051 4.369 4.320 -0.004 0.000 0.279 71 K C -1.072 175.526 176.600 -0.004 0.000 1.001 71 K CA 0.692 56.975 56.287 -0.006 0.000 1.088 71 K CB 0.194 32.691 32.500 -0.005 0.000 0.863 71 K HN 0.575 nan 8.250 nan 0.000 0.488 72 A N 4.578 127.397 122.820 -0.001 0.000 2.386 72 A HA 0.596 4.914 4.320 -0.004 0.000 0.311 72 A C -1.110 176.477 177.584 0.006 0.000 1.068 72 A CA -0.931 51.107 52.037 0.001 0.000 0.743 72 A CB 1.119 20.119 19.000 0.001 0.000 1.258 72 A HN 0.514 nan 8.150 nan 0.000 0.429 73 K N 1.324 121.728 120.400 0.007 0.000 2.206 73 K HA 0.595 4.912 4.320 -0.004 0.000 0.264 73 K C -1.314 175.294 176.600 0.014 0.000 0.967 73 K CA -0.553 55.741 56.287 0.011 0.000 0.844 73 K CB 1.831 34.336 32.500 0.009 0.000 1.099 73 K HN 0.653 nan 8.250 nan 0.000 0.441 74 M N 3.097 122.710 119.600 0.021 0.000 2.142 74 M HA 0.175 4.652 4.480 -0.004 0.000 0.299 74 M C -0.530 175.790 176.300 0.032 0.000 0.960 74 M CA -0.249 55.066 55.300 0.025 0.000 0.920 74 M CB 0.834 33.451 32.600 0.028 0.000 1.541 74 M HN 0.623 nan 8.290 nan 0.000 0.429 75 R N 3.192 123.708 120.500 0.027 0.000 3.516 75 R HA -0.139 4.199 4.340 -0.004 0.000 0.271 75 R C 0.589 176.903 176.300 0.024 0.000 1.098 75 R CA 1.599 57.715 56.100 0.027 0.000 0.732 75 R CB -2.968 27.355 30.300 0.039 0.000 1.152 75 R HN 1.977 nan 8.270 nan 0.000 0.455 76 G N -2.148 106.663 108.800 0.019 0.000 2.179 76 G HA2 -0.335 3.622 3.960 -0.004 0.000 0.260 76 G HA3 -0.335 3.622 3.960 -0.004 0.000 0.260 76 G C -0.135 174.778 174.900 0.023 0.000 0.977 76 G CA 0.436 45.544 45.100 0.014 0.000 0.641 76 G HN 0.608 nan 8.290 nan 0.000 0.533 77 E N 1.130 121.352 120.200 0.038 0.000 2.216 77 E HA 0.436 4.783 4.350 -0.004 0.000 0.279 77 E C 0.013 176.632 176.600 0.031 0.000 0.997 77 E CA -0.253 56.175 56.400 0.047 0.000 0.817 77 E CB 1.150 30.893 29.700 0.072 0.000 1.096 77 E HN 0.136 nan 8.360 nan 0.000 0.393 78 T N 1.811 116.380 114.554 0.026 0.000 2.814 78 T HA 0.101 4.448 4.350 -0.004 0.000 0.297 78 T C 0.291 175.000 174.700 0.015 0.000 0.956 78 T CA 0.128 62.238 62.100 0.017 0.000 1.123 78 T CB 0.504 69.379 68.868 0.012 0.000 0.902 78 T HN 0.224 nan 8.240 nan 0.000 0.528 79 S N 2.129 117.836 115.700 0.011 0.000 2.438 79 S HA 0.223 4.691 4.470 -0.004 0.000 0.316 79 S C 0.983 175.583 174.600 0.001 0.000 1.084 79 S CA -0.845 57.360 58.200 0.007 0.000 1.107 79 S CB 0.326 63.531 63.200 0.008 0.000 0.981 79 S HN 0.841 nan 8.310 nan 0.000 0.466 80 E N 2.426 122.625 120.200 -0.002 0.000 2.526 80 E HA 0.224 4.572 4.350 -0.004 0.000 0.208 80 E C 0.355 176.947 176.600 -0.012 0.000 0.997 80 E CA -0.382 56.014 56.400 -0.007 0.000 0.961 80 E CB -0.006 29.691 29.700 -0.006 0.000 1.030 80 E HN 0.608 nan 8.360 nan 0.000 0.483 81 C N -0.601 118.692 119.300 -0.012 0.000 3.291 81 C HA 0.837 5.294 4.460 -0.004 0.000 0.316 81 C C -1.058 173.923 174.990 -0.015 0.000 1.391 81 C CA -1.053 57.955 59.018 -0.017 0.000 1.394 81 C CB 1.748 29.478 27.740 -0.018 0.000 1.744 81 C HN 0.179 nan 8.230 nan 0.000 0.461 82 M N 1.863 121.452 119.600 -0.019 0.000 2.433 82 M HA 0.467 4.944 4.480 -0.004 0.000 0.290 82 M C -1.079 175.210 176.300 -0.018 0.000 1.173 82 M CA -0.342 54.949 55.300 -0.016 0.000 0.905 82 M CB 1.846 34.437 32.600 -0.015 0.000 1.692 82 M HN 0.782 nan 8.290 nan 0.000 0.462 83 L N 2.631 123.843 121.223 -0.018 0.000 2.397 83 L HA 0.340 4.678 4.340 -0.004 0.000 0.271 83 L C -0.450 176.412 176.870 -0.013 0.000 1.148 83 L CA -0.643 54.184 54.840 -0.021 0.000 0.825 83 L CB 0.325 42.366 42.059 -0.030 0.000 1.117 83 L HN 0.452 nan 8.230 nan 0.000 0.456 84 L N 2.684 123.902 121.223 -0.009 0.000 2.292 84 L HA 0.362 4.700 4.340 -0.004 0.000 0.284 84 L C -0.362 176.512 176.870 0.007 0.000 1.065 84 L CA 0.480 55.320 54.840 0.001 0.000 0.806 84 L CB 1.196 43.260 42.059 0.008 0.000 1.175 84 L HN 0.643 nan 8.230 nan 0.000 0.431 85 C N 1.750 121.056 119.300 0.010 0.000 2.971 85 C HA 0.905 5.362 4.460 -0.004 0.000 0.310 85 C C 0.128 175.126 174.990 0.014 0.000 1.285 85 C CA -1.177 57.852 59.018 0.018 0.000 1.593 85 C CB 1.715 29.462 27.740 0.011 0.000 2.076 85 C HN 0.869 nan 8.230 nan 0.000 0.472 86 A N 1.201 124.032 122.820 0.018 0.000 2.317 86 A HA 0.751 5.069 4.320 -0.004 0.000 0.327 86 A C -0.509 177.068 177.584 -0.013 0.000 1.178 86 A CA -0.289 51.752 52.037 0.008 0.000 0.817 86 A CB 0.507 19.517 19.000 0.017 0.000 1.189 86 A HN 0.927 nan 8.150 nan 0.000 0.489 87 E N 1.145 121.332 120.200 -0.022 0.000 2.266 87 E HA 0.576 4.924 4.350 -0.004 0.000 0.268 87 E C -0.239 176.340 176.600 -0.035 0.000 0.879 87 E CA -0.619 55.754 56.400 -0.045 0.000 0.762 87 E CB 1.312 30.981 29.700 -0.051 0.000 1.199 87 E HN 0.598 nan 8.360 nan 0.000 0.422 88 T N 0.554 115.081 114.554 -0.044 0.000 2.802 88 T HA 0.035 4.382 4.350 -0.004 0.000 0.305 88 T C 0.476 175.161 174.700 -0.024 0.000 1.053 88 T CA -0.310 61.773 62.100 -0.028 0.000 1.058 88 T CB 0.544 69.395 68.868 -0.029 0.000 0.988 88 T HN 0.456 nan 8.240 nan 0.000 0.539 89 D N 0.522 120.912 120.400 -0.016 0.000 2.310 89 D HA -0.040 4.598 4.640 -0.004 0.000 0.212 89 D C 1.405 177.696 176.300 -0.014 0.000 0.965 89 D CA 0.903 54.895 54.000 -0.012 0.000 0.879 89 D CB -0.140 40.655 40.800 -0.008 0.000 0.921 89 D HN 0.828 nan 8.370 nan 0.000 0.510 90 D N -1.374 119.016 120.400 -0.017 0.000 2.368 90 D HA 0.137 4.774 4.640 -0.004 0.000 0.218 90 D C 1.464 177.750 176.300 -0.024 0.000 1.112 90 D CA 0.411 54.401 54.000 -0.017 0.000 0.834 90 D CB -0.100 40.692 40.800 -0.013 0.000 0.953 90 D HN 0.115 nan 8.370 nan 0.000 0.505 91 G N 0.832 109.612 108.800 -0.032 0.000 2.168 91 G HA2 -0.402 3.556 3.960 -0.004 0.000 0.263 91 G HA3 -0.402 3.556 3.960 -0.004 0.000 0.263 91 G C 1.240 176.103 174.900 -0.062 0.000 0.977 91 G CA 1.068 46.141 45.100 -0.045 0.000 0.659 91 G HN 0.655 nan 8.290 nan 0.000 0.533 92 S N -0.856 114.811 115.700 -0.055 0.000 2.402 92 S HA 0.188 4.655 4.470 -0.004 0.000 0.229 92 S C 0.681 175.214 174.600 -0.111 0.000 1.021 92 S CA 1.524 59.690 58.200 -0.057 0.000 0.974 92 S CB 0.259 63.442 63.200 -0.028 0.000 0.800 92 S HN 0.679 nan 8.310 nan 0.000 0.484 93 E N -0.148 119.958 120.200 -0.157 0.000 2.308 93 E HA 0.573 4.920 4.350 -0.004 0.000 0.275 93 E C -1.805 174.604 176.600 -0.319 0.000 0.890 93 E CA -0.417 55.793 56.400 -0.316 0.000 0.754 93 E CB 2.262 31.867 29.700 -0.159 0.000 1.207 93 E HN 0.111 nan 8.360 nan 0.000 0.426 94 S N 1.621 117.007 115.700 -0.522 0.000 2.561 94 S HA 0.519 4.987 4.470 -0.004 0.000 0.303 94 S C -1.202 173.275 174.600 -0.205 0.000 1.110 94 S CA -0.526 57.509 58.200 -0.275 0.000 1.034 94 S CB 1.221 64.296 63.200 -0.208 0.000 1.010 94 S HN 0.239 nan 8.310 nan 0.000 0.482 95 V N 5.908 125.823 119.914 0.002 0.000 2.540 95 V HA 0.466 4.583 4.120 -0.004 0.000 0.302 95 V C -0.188 176.009 176.094 0.171 0.000 1.035 95 V CA -0.801 61.608 62.300 0.183 0.000 0.873 95 V CB 1.769 33.679 31.823 0.145 0.000 0.992 95 V HN 0.832 nan 8.190 nan 0.000 0.428 96 L N 5.153 126.517 121.223 0.235 0.000 2.490 96 L HA 0.239 4.576 4.340 -0.004 0.000 0.274 96 L C 0.093 176.999 176.870 0.059 0.000 1.201 96 L CA 0.103 54.989 54.840 0.077 0.000 0.869 96 L CB 0.299 42.326 42.059 -0.053 0.000 1.123 96 L HN 0.422 nan 8.230 nan 0.000 0.484 97 L N 2.334 123.576 121.223 0.032 0.000 2.436 97 L HA 0.409 4.746 4.340 -0.004 0.000 0.265 97 L C 0.351 177.231 176.870 0.017 0.000 1.168 97 L CA 0.165 55.023 54.840 0.029 0.000 0.815 97 L CB 1.219 43.294 42.059 0.027 0.000 1.109 97 L HN 0.610 nan 8.230 nan 0.000 0.462 98 T N 1.385 115.952 114.554 0.021 0.000 2.885 98 T HA 0.458 4.806 4.350 -0.004 0.000 0.322 98 T C -2.697 172.014 174.700 0.018 0.000 1.387 98 T CA -1.025 61.084 62.100 0.014 0.000 1.041 98 T CB 1.824 70.699 68.868 0.011 0.000 1.287 98 T HN 0.417 nan 8.240 nan 0.000 0.491 99 P HA 0.205 nan 4.420 nan 0.000 0.268 99 P C 0.537 177.846 177.300 0.015 0.000 1.205 99 P CA -0.034 63.076 63.100 0.017 0.000 0.771 99 P CB 0.545 32.253 31.700 0.014 0.000 0.858 100 E N 2.194 122.403 120.200 0.016 0.000 2.418 100 E HA -0.073 4.275 4.350 -0.004 0.000 0.197 100 E C 0.431 177.038 176.600 0.013 0.000 1.026 100 E CA 0.498 56.907 56.400 0.015 0.000 0.862 100 E CB 0.230 29.939 29.700 0.014 0.000 0.799 100 E HN 0.349 nan 8.360 nan 0.000 0.518 101 R N 0.229 120.736 120.500 0.011 0.000 2.854 101 R HA 0.366 4.703 4.340 -0.004 0.000 0.271 101 R C -0.555 175.750 176.300 0.008 0.000 0.994 101 R CA -1.153 54.953 56.100 0.009 0.000 0.945 101 R CB 1.708 32.013 30.300 0.008 0.000 1.194 101 R HN 0.117 nan 8.270 nan 0.000 0.476 102 M N 2.483 122.087 119.600 0.007 0.000 2.261 102 M HA 0.005 4.483 4.480 -0.004 0.000 0.350 102 M C -0.970 175.333 176.300 0.006 0.000 1.343 102 M CA 1.233 56.536 55.300 0.005 0.000 1.003 102 M CB 0.293 32.896 32.600 0.004 0.000 1.848 102 M HN 0.335 nan 8.290 nan 0.000 0.456 103 M N 5.500 125.103 119.600 0.005 0.000 2.520 103 M HA 0.491 4.968 4.480 -0.004 0.000 0.283 103 M C -2.491 173.811 176.300 0.004 0.000 1.237 103 M CA -2.044 53.260 55.300 0.006 0.000 0.885 103 M CB 1.472 34.077 32.600 0.009 0.000 1.727 103 M HN 0.373 nan 8.290 nan 0.000 0.468 104 P HA 0.233 nan 4.420 nan 0.000 0.268 104 P C -0.635 176.666 177.300 0.002 0.000 1.205 104 P CA -0.227 62.875 63.100 0.003 0.000 0.771 104 P CB 0.289 31.991 31.700 0.004 0.000 0.858 105 A N 2.751 125.571 122.820 -0.001 0.000 2.567 105 A HA 0.377 4.695 4.320 -0.004 0.000 0.240 105 A C 1.560 179.143 177.584 -0.001 0.000 1.053 105 A CA 0.974 53.009 52.037 -0.003 0.000 0.755 105 A CB -1.363 17.635 19.000 -0.005 0.000 0.978 105 A HN 0.896 nan 8.150 nan 0.000 0.507 106 G N 0.755 109.554 108.800 -0.001 0.000 2.232 106 G HA2 -0.103 3.854 3.960 -0.004 0.000 0.226 106 G HA3 -0.103 3.854 3.960 -0.004 0.000 0.226 106 G C 0.594 175.496 174.900 0.004 0.000 0.996 106 G CA 0.343 45.443 45.100 -0.000 0.000 0.626 106 G HN 2.309 nan 8.290 nan 0.000 0.509 107 V N -0.234 119.685 119.914 0.007 0.000 2.788 107 V HA 0.575 4.692 4.120 -0.004 0.000 0.307 107 V C 0.863 176.968 176.094 0.018 0.000 1.069 107 V CA -0.702 61.606 62.300 0.013 0.000 1.173 107 V CB 0.657 32.490 31.823 0.015 0.000 0.925 107 V HN 0.390 nan 8.190 nan 0.000 0.492 108 R N 2.810 123.325 120.500 0.025 0.000 2.490 108 R HA 0.521 4.858 4.340 -0.004 0.000 0.278 108 R C -0.522 175.809 176.300 0.052 0.000 1.069 108 R CA -0.605 55.514 56.100 0.032 0.000 1.080 108 R CB 1.423 31.746 30.300 0.038 0.000 1.030 108 R HN 0.729 nan 8.270 nan 0.000 0.491 109 V N 3.804 123.756 119.914 0.063 0.000 2.465 109 V HA 0.317 4.435 4.120 -0.004 0.000 0.279 109 V C 0.320 176.535 176.094 0.201 0.000 1.045 109 V CA -0.414 61.954 62.300 0.113 0.000 0.938 109 V CB 1.428 33.319 31.823 0.115 0.000 0.986 109 V HN 0.594 nan 8.190 nan 0.000 0.467 110 V N 3.407 123.449 119.914 0.214 0.000 3.078 110 V HA 0.646 4.764 4.120 -0.004 0.000 0.311 110 V C -0.624 175.548 176.094 0.131 0.000 1.138 110 V CA -1.125 61.331 62.300 0.260 0.000 1.007 110 V CB 2.064 33.987 31.823 0.167 0.000 1.045 110 V HN 0.598 nan 8.190 nan 0.000 0.432 111 L N 2.276 123.514 121.223 0.024 0.000 2.371 111 L HA 0.416 4.753 4.340 -0.004 0.000 0.272 111 L C 0.601 177.458 176.870 -0.021 0.000 1.124 111 L CA -0.079 54.681 54.840 -0.133 0.000 0.816 111 L CB 0.943 42.855 42.059 -0.246 0.000 1.129 111 L HN 1.016 nan 8.230 nan 0.000 0.448 112 D N 0.000 120.377 120.400 -0.039 0.000 6.856 112 D HA 0.000 4.638 4.640 -0.004 0.000 0.175 112 D CA 0.000 53.986 54.000 -0.023 0.000 0.868 112 D CB 0.000 40.786 40.800 -0.023 0.000 0.688 112 D HN 0.000 nan 8.370 nan 0.000 0.683