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 2aw4_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 0.000 177.583 177.584 -0.002 0.000 1.274 1 A CA 0.000 52.037 52.037 0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 0.000 0.000 0.831 2 A N -0.645 122.174 122.820 -0.001 0.000 1.924 2 A HA 0.383 4.703 4.320 -0.000 0.000 0.211 2 A C 1.402 178.982 177.584 -0.007 0.000 1.198 2 A CA 2.062 54.096 52.037 -0.004 0.000 0.657 2 A CB -0.238 18.761 19.000 -0.002 0.000 0.852 2 A HN 0.893 nan 8.150 nan 0.000 0.454 3 K N -1.602 118.797 120.400 -0.001 0.000 4.104 3 K HA -0.223 4.097 4.320 -0.000 0.000 0.367 3 K C 0.149 176.748 176.600 -0.002 0.000 0.615 3 K CA 1.763 58.050 56.287 0.001 0.000 1.598 3 K CB -2.190 30.309 32.500 -0.001 0.000 1.261 3 K HN 0.525 nan 8.250 nan 0.000 0.503 4 I N 2.730 123.294 120.570 -0.010 0.000 2.907 4 I HA -0.128 4.042 4.170 -0.000 0.000 0.285 4 I C 1.200 177.320 176.117 0.006 0.000 1.189 4 I CA 0.405 61.701 61.300 -0.007 0.000 1.376 4 I CB -0.171 37.825 38.000 -0.007 0.000 1.420 4 I HN 0.227 nan 8.210 nan 0.000 0.544 5 R N 6.011 126.518 120.500 0.012 0.000 2.519 5 R HA 0.400 4.740 4.340 -0.000 0.000 0.244 5 R C 0.552 176.863 176.300 0.018 0.000 1.241 5 R CA -0.720 55.389 56.100 0.015 0.000 1.120 5 R CB 0.756 31.068 30.300 0.019 0.000 1.333 5 R HN 0.526 nan 8.270 nan 0.000 0.587 6 R N -0.127 120.383 120.500 0.016 0.000 2.801 6 R HA -0.073 4.267 4.340 -0.000 0.000 0.273 6 R C -0.046 176.266 176.300 0.021 0.000 1.080 6 R CA 1.283 57.393 56.100 0.017 0.000 1.197 6 R CB 0.175 30.484 30.300 0.014 0.000 1.109 6 R HN 0.900 nan 8.270 nan 0.000 0.535 7 D N -0.781 119.631 120.400 0.021 0.000 2.955 7 D HA -0.266 4.374 4.640 -0.000 0.000 0.205 7 D C -0.684 175.636 176.300 0.032 0.000 1.104 7 D CA 1.690 55.704 54.000 0.023 0.000 1.005 7 D CB -0.557 40.254 40.800 0.017 0.000 1.123 7 D HN 0.548 nan 8.370 nan 0.000 0.407 8 D N 1.244 121.666 120.400 0.036 0.000 2.402 8 D HA -0.061 4.579 4.640 -0.000 0.000 0.268 8 D C -0.252 176.083 176.300 0.058 0.000 1.294 8 D CA 0.470 54.498 54.000 0.048 0.000 0.945 8 D CB 0.328 41.150 40.800 0.037 0.000 1.112 8 D HN 0.312 nan 8.370 nan 0.000 0.517 9 E N 4.032 124.276 120.200 0.072 0.000 2.070 9 E HA 0.144 4.494 4.350 -0.000 0.000 0.282 9 E C 0.005 176.699 176.600 0.156 0.000 1.104 9 E CA -0.429 56.032 56.400 0.101 0.000 0.876 9 E CB 0.826 30.586 29.700 0.099 0.000 1.055 9 E HN 0.332 nan 8.360 nan 0.000 0.401 10 V N 2.251 122.248 119.914 0.139 0.000 3.302 10 V HA 0.631 4.751 4.120 -0.000 0.000 0.304 10 V C -0.163 176.010 176.094 0.133 0.000 1.209 10 V CA -0.820 61.574 62.300 0.157 0.000 1.032 10 V CB 1.641 33.511 31.823 0.079 0.000 1.219 10 V HN 0.430 nan 8.190 nan 0.000 0.469 11 I N -0.035 120.566 120.570 0.053 0.000 2.865 11 I HA 0.468 4.638 4.170 -0.000 0.000 0.302 11 I C -0.321 175.770 176.117 -0.044 0.000 1.140 11 I CA -0.805 60.462 61.300 -0.055 0.000 1.021 11 I CB 2.019 39.874 38.000 -0.241 0.000 1.233 11 I HN 0.504 nan 8.210 nan 0.000 0.427 12 V N 5.340 125.222 119.914 -0.053 0.000 2.555 12 V HA 0.292 4.412 4.120 -0.000 0.000 0.286 12 V C 0.473 176.541 176.094 -0.043 0.000 1.044 12 V CA 0.074 62.352 62.300 -0.037 0.000 1.026 12 V CB 1.287 33.090 31.823 -0.033 0.000 0.981 12 V HN 0.479 nan 8.190 nan 0.000 0.480 13 L N 2.909 124.115 121.223 -0.029 0.000 2.225 13 L HA 0.507 4.847 4.340 -0.000 0.000 0.257 13 L C 1.526 178.385 176.870 -0.019 0.000 1.101 13 L CA 0.045 54.870 54.840 -0.026 0.000 1.073 13 L CB 1.988 44.036 42.059 -0.019 0.000 1.627 13 L HN 0.834 nan 8.230 nan 0.000 0.518 14 T N -0.917 113.628 114.554 -0.015 0.000 12.320 14 T HA -0.248 4.102 4.350 -0.000 0.000 0.419 14 T C 0.234 174.926 174.700 -0.012 0.000 1.443 14 T CA 1.425 63.518 62.100 -0.012 0.000 2.389 14 T CB -1.532 67.331 68.868 -0.009 0.000 2.854 14 T HN 1.186 nan 8.240 nan 0.000 0.830 15 G N -0.190 108.602 108.800 -0.014 0.000 2.325 15 G HA2 0.560 4.520 3.960 -0.000 0.000 0.295 15 G HA3 0.560 4.520 3.960 -0.000 0.000 0.295 15 G C -0.306 174.586 174.900 -0.013 0.000 1.274 15 G CA 0.502 45.594 45.100 -0.013 0.000 0.857 15 G HN 0.759 nan 8.290 nan 0.000 0.499 16 K N -1.754 118.639 120.400 -0.012 0.000 2.679 16 K HA -0.232 4.088 4.320 -0.000 0.000 0.152 16 K C 1.439 178.031 176.600 -0.014 0.000 1.072 16 K CA 2.420 58.700 56.287 -0.011 0.000 0.373 16 K CB -1.656 30.838 32.500 -0.010 0.000 0.710 16 K HN 0.546 nan 8.250 nan 0.000 0.730 17 D N 1.493 121.884 120.400 -0.015 0.000 2.120 17 D HA -0.129 4.511 4.640 -0.000 0.000 0.191 17 D C -0.037 176.249 176.300 -0.023 0.000 0.994 17 D CA 2.158 56.148 54.000 -0.017 0.000 0.838 17 D CB -0.140 40.650 40.800 -0.017 0.000 0.976 17 D HN 0.403 nan 8.370 nan 0.000 0.447 18 K N -2.428 117.956 120.400 -0.027 0.000 2.672 18 K HA -0.181 4.139 4.320 -0.000 0.000 0.595 18 K C 0.681 177.253 176.600 -0.047 0.000 2.575 18 K CA 0.384 56.649 56.287 -0.036 0.000 1.990 18 K CB -0.586 31.895 32.500 -0.030 0.000 2.751 18 K HN 0.486 nan 8.250 nan 0.000 0.150 19 G N 1.062 109.823 108.800 -0.066 0.000 2.280 19 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.282 19 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.282 19 G C 0.067 174.916 174.900 -0.086 0.000 1.000 19 G CA 1.537 46.586 45.100 -0.086 0.000 0.751 19 G HN 0.480 nan 8.290 nan 0.000 0.515 20 K N -0.682 119.676 120.400 -0.070 0.000 2.090 20 K HA 0.572 4.892 4.320 -0.000 0.000 0.249 20 K C 1.807 178.371 176.600 -0.061 0.000 0.995 20 K CA -0.947 55.307 56.287 -0.054 0.000 0.914 20 K CB 0.637 33.118 32.500 -0.032 0.000 1.057 20 K HN 0.175 nan 8.250 nan 0.000 0.462 21 R N 0.883 121.364 120.500 -0.032 0.000 2.150 21 R HA 0.065 4.405 4.340 -0.000 0.000 0.197 21 R C 0.127 176.440 176.300 0.022 0.000 1.084 21 R CA 0.946 57.045 56.100 -0.001 0.000 0.998 21 R CB -0.804 29.511 30.300 0.024 0.000 0.737 21 R HN 0.895 nan 8.270 nan 0.000 0.503 22 G N 1.998 110.816 108.800 0.030 0.000 2.978 22 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.686 22 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.686 22 G C -0.449 174.483 174.900 0.055 0.000 1.288 22 G CA 0.424 45.544 45.100 0.033 0.000 1.026 22 G HN 0.533 nan 8.290 nan 0.000 0.587 23 K N 0.698 121.126 120.400 0.047 0.000 1.857 23 K HA 0.821 5.141 4.320 -0.000 0.000 0.252 23 K C 1.563 178.185 176.600 0.038 0.000 0.924 23 K CA -0.168 56.151 56.287 0.053 0.000 0.788 23 K CB 0.286 32.818 32.500 0.053 0.000 1.861 23 K HN 1.310 nan 8.250 nan 0.000 0.658 24 V N -0.434 119.500 119.914 0.034 0.000 0.657 24 V HA -0.517 3.603 4.120 -0.000 0.000 0.092 24 V C 0.347 176.455 176.094 0.023 0.000 1.253 24 V CA 2.792 65.108 62.300 0.026 0.000 3.207 24 V CB -2.562 29.274 31.823 0.020 0.000 0.436 24 V HN 1.061 nan 8.190 nan 0.000 0.427 25 K N -1.673 118.740 120.400 0.021 0.000 1.112 25 K HA -0.221 4.099 4.320 -0.000 0.000 0.821 25 K C 0.030 176.639 176.600 0.015 0.000 2.067 25 K CA 1.008 57.305 56.287 0.017 0.000 1.411 25 K CB -0.905 31.606 32.500 0.018 0.000 2.656 25 K HN 0.717 nan 8.250 nan 0.000 0.237 26 N N -0.617 118.091 118.700 0.013 0.000 2.381 26 N HA 0.155 4.895 4.740 -0.000 0.000 0.257 26 N C -1.193 174.323 175.510 0.010 0.000 1.409 26 N CA -0.012 53.045 53.050 0.011 0.000 0.836 26 N CB 1.177 39.671 38.487 0.011 0.000 1.384 26 N HN 0.428 nan 8.380 nan 0.000 0.490 27 V N 0.883 120.803 119.914 0.010 0.000 3.178 27 V HA 0.250 4.370 4.120 -0.000 0.000 0.306 27 V C -0.168 175.931 176.094 0.008 0.000 1.107 27 V CA 0.583 62.888 62.300 0.008 0.000 1.195 27 V CB 0.494 32.322 31.823 0.007 0.000 0.993 27 V HN 0.201 nan 8.190 nan 0.000 0.493 28 L N 3.373 124.600 121.223 0.006 0.000 2.479 28 L HA 0.436 4.776 4.340 -0.000 0.000 0.255 28 L C -0.000 176.873 176.870 0.005 0.000 1.026 28 L CA -0.591 54.253 54.840 0.006 0.000 0.842 28 L CB 2.284 44.347 42.059 0.006 0.000 1.444 28 L HN 0.493 nan 8.230 nan 0.000 0.409 29 S N 0.640 116.343 115.700 0.005 0.000 2.589 29 S HA 0.077 4.547 4.470 -0.000 0.000 0.306 29 S C 0.654 175.256 174.600 0.003 0.000 1.221 29 S CA 0.372 58.574 58.200 0.004 0.000 1.159 29 S CB -0.025 63.177 63.200 0.004 0.000 0.990 29 S HN 0.716 nan 8.310 nan 0.000 0.514 30 S N 0.510 116.211 115.700 0.003 0.000 3.361 30 S HA -0.133 4.337 4.470 -0.000 0.000 0.288 30 S C 0.823 175.425 174.600 0.003 0.000 1.269 30 S CA 0.754 58.955 58.200 0.002 0.000 0.976 30 S CB -1.523 61.678 63.200 0.002 0.000 1.162 30 S HN 1.034 nan 8.310 nan 0.000 0.643 31 G N 0.935 109.737 108.800 0.004 0.000 2.940 31 G HA2 0.679 4.639 3.960 -0.000 0.000 0.164 31 G HA3 0.679 4.639 3.960 -0.000 0.000 0.164 31 G C -0.572 174.331 174.900 0.005 0.000 1.326 31 G CA -0.409 44.693 45.100 0.004 0.000 1.020 31 G HN 0.521 nan 8.290 nan 0.000 0.586 32 K N -0.954 119.450 120.400 0.006 0.000 2.324 32 K HA 0.570 4.890 4.320 -0.000 0.000 0.253 32 K C -0.929 175.675 176.600 0.007 0.000 0.932 32 K CA -0.795 55.496 56.287 0.006 0.000 0.799 32 K CB 2.376 34.880 32.500 0.007 0.000 1.154 32 K HN 0.283 nan 8.250 nan 0.000 0.425 33 V N 2.521 122.439 119.914 0.007 0.000 2.222 33 V HA 0.154 4.274 4.120 -0.000 0.000 0.253 33 V C 1.297 177.396 176.094 0.008 0.000 1.210 33 V CA -0.513 61.791 62.300 0.008 0.000 1.079 33 V CB -1.133 30.694 31.823 0.007 0.000 1.265 33 V HN 0.855 nan 8.190 nan 0.000 0.494 34 I N 2.058 122.633 120.570 0.009 0.000 2.179 34 I HA -0.138 4.032 4.170 -0.000 0.000 0.242 34 I C 1.763 177.886 176.117 0.009 0.000 1.088 34 I CA 1.014 62.320 61.300 0.009 0.000 1.357 34 I CB -0.309 37.697 38.000 0.010 0.000 1.051 34 I HN 0.543 nan 8.210 nan 0.000 0.409 35 V N -0.204 119.718 119.914 0.012 0.000 0.690 35 V HA -0.430 3.690 4.120 -0.000 0.000 0.092 35 V C 1.031 177.133 176.094 0.013 0.000 0.779 35 V CA 1.870 64.179 62.300 0.015 0.000 3.099 35 V CB -1.005 30.826 31.823 0.013 0.000 0.188 35 V HN 0.592 nan 8.190 nan 0.000 0.084 36 E N -0.046 120.161 120.200 0.012 0.000 2.640 36 E HA 0.171 4.521 4.350 -0.000 0.000 0.197 36 E C 1.355 177.957 176.600 0.004 0.000 0.925 36 E CA 0.788 57.194 56.400 0.009 0.000 1.604 36 E CB 0.886 30.594 29.700 0.013 0.000 1.769 36 E HN 0.982 nan 8.360 nan 0.000 0.965 37 G N 2.269 111.071 108.800 0.003 0.000 3.496 37 G HA2 0.392 4.352 3.960 -0.000 0.000 0.273 37 G HA3 0.392 4.352 3.960 -0.000 0.000 0.273 37 G C 0.344 175.241 174.900 -0.005 0.000 1.279 37 G CA -0.041 45.057 45.100 -0.003 0.000 1.041 37 G HN 0.025 nan 8.290 nan 0.000 0.539 38 I N 0.038 120.606 120.570 -0.003 0.000 2.560 38 I HA 0.392 4.562 4.170 -0.000 0.000 0.278 38 I C -1.010 175.105 176.117 -0.004 0.000 1.089 38 I CA -0.780 60.517 61.300 -0.004 0.000 1.086 38 I CB 1.510 39.508 38.000 -0.003 0.000 1.202 38 I HN 0.003 nan 8.210 nan 0.000 0.471 39 N N 5.701 124.397 118.700 -0.007 0.000 5.121 39 N HA 0.140 4.880 4.740 -0.000 0.000 0.158 39 N C -2.308 173.195 175.510 -0.012 0.000 1.033 39 N CA -0.521 52.523 53.050 -0.009 0.000 1.122 39 N CB 2.190 40.671 38.487 -0.010 0.000 1.541 39 N HN 0.401 nan 8.380 nan 0.000 0.993 40 L N 3.437 124.653 121.223 -0.013 0.000 2.344 40 L HA 0.511 4.851 4.340 -0.000 0.000 0.272 40 L C 0.103 176.961 176.870 -0.021 0.000 1.035 40 L CA -0.375 54.456 54.840 -0.014 0.000 0.807 40 L CB 1.737 43.789 42.059 -0.011 0.000 1.237 40 L HN 0.402 nan 8.230 nan 0.000 0.442 41 V N 5.357 125.257 119.914 -0.023 0.000 2.493 41 V HA -0.010 4.110 4.120 -0.000 0.000 0.292 41 V C 0.539 176.613 176.094 -0.034 0.000 1.016 41 V CA 0.559 62.840 62.300 -0.031 0.000 1.097 41 V CB 0.537 32.344 31.823 -0.027 0.000 0.947 41 V HN 0.980 nan 8.190 nan 0.000 0.479 42 K N 4.846 125.216 120.400 -0.051 0.000 4.493 42 K HA 0.683 5.003 4.320 -0.000 0.000 0.206 42 K C -0.409 176.158 176.600 -0.054 0.000 1.105 42 K CA -0.286 55.973 56.287 -0.047 0.000 1.928 42 K CB 0.275 32.746 32.500 -0.048 0.000 2.779 42 K HN 0.801 nan 8.250 nan 0.000 0.614 43 K N -0.422 119.932 120.400 -0.077 0.000 2.894 43 K HA 0.267 4.587 4.320 -0.000 0.000 0.293 43 K C -2.120 174.502 176.600 0.037 0.000 1.091 43 K CA -0.539 55.718 56.287 -0.050 0.000 0.865 43 K CB 0.348 32.850 32.500 0.003 0.000 1.441 43 K HN 0.555 nan 8.250 nan 0.000 0.361 44 H N 0.570 119.640 119.070 0.000 0.000 2.851 44 H HA 0.344 4.900 4.556 0.000 0.000 0.372 44 H C -0.427 174.901 175.328 0.000 0.000 1.158 44 H CA -1.147 54.901 56.048 0.000 0.000 1.159 44 H CB 2.255 32.017 29.762 0.000 0.000 1.757 44 H HN 0.686 nan 8.280 nan 0.000 0.546 45 Q N 1.250 121.115 119.800 0.109 0.000 2.997 45 Q HA 0.297 4.637 4.340 -0.000 0.000 0.214 45 Q C -0.291 175.733 176.000 0.040 0.000 1.153 45 Q CA -0.678 55.157 55.803 0.052 0.000 0.478 45 Q CB 0.618 29.369 28.738 0.022 0.000 5.352 45 Q HN 0.304 nan 8.270 nan 0.000 0.337 46 K N 0.870 121.279 120.400 0.015 0.000 3.163 46 K HA 0.274 4.593 4.320 -0.000 0.000 0.186 46 K C -2.169 174.426 176.600 -0.009 0.000 1.111 46 K CA -1.445 54.847 56.287 0.008 0.000 0.918 46 K CB 0.963 33.468 32.500 0.009 0.000 1.059 46 K HN 0.244 nan 8.250 nan 0.000 0.558 47 P HA -0.195 nan 4.420 nan 0.000 0.214 47 P C 0.274 177.558 177.300 -0.027 0.000 1.172 47 P CA 0.949 64.026 63.100 -0.038 0.000 0.925 47 P CB 0.115 31.771 31.700 -0.073 0.000 0.793 48 V N 2.365 122.263 119.914 -0.027 0.000 2.500 48 V HA -0.004 4.116 4.120 -0.000 0.000 0.267 48 V C -1.846 174.242 176.094 -0.010 0.000 0.977 48 V CA -0.818 61.471 62.300 -0.018 0.000 1.151 48 V CB -1.266 30.548 31.823 -0.015 0.000 1.013 48 V HN 0.219 nan 8.190 nan 0.000 0.467 49 P HA 0.464 nan 4.420 nan 0.000 0.273 49 P C -0.190 177.107 177.300 -0.005 0.000 1.319 49 P CA 0.540 63.637 63.100 -0.006 0.000 0.885 49 P CB 1.094 32.791 31.700 -0.006 0.000 1.015 50 A N 3.314 126.133 122.820 -0.003 0.000 2.457 50 A HA 0.236 4.556 4.320 -0.000 0.000 0.305 50 A C 0.599 178.183 177.584 -0.000 0.000 1.110 50 A CA -0.565 51.471 52.037 -0.002 0.000 0.616 50 A CB -0.245 18.753 19.000 -0.003 0.000 1.371 50 A HN 0.404 nan 8.150 nan 0.000 0.525 51 L N 0.371 121.594 121.223 0.001 0.000 1.994 51 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 51 L C 0.561 177.433 176.870 0.003 0.000 1.071 51 L CA 1.757 56.598 54.840 0.002 0.000 0.745 51 L CB -0.297 41.764 42.059 0.002 0.000 0.892 51 L HN 0.704 nan 8.230 nan 0.000 0.431 52 N N 2.440 121.142 118.700 0.003 0.000 3.027 52 N HA -0.017 4.723 4.740 -0.000 0.000 0.309 52 N C -0.731 174.783 175.510 0.006 0.000 1.222 52 N CA 0.230 53.283 53.050 0.005 0.000 1.187 52 N CB -0.150 38.340 38.487 0.006 0.000 1.458 52 N HN 0.522 nan 8.380 nan 0.000 0.535 53 Q N 1.061 120.865 119.800 0.007 0.000 2.324 53 Q HA 0.165 4.505 4.340 -0.000 0.000 0.257 53 Q C -1.652 174.357 176.000 0.016 0.000 1.080 53 Q CA -1.053 54.755 55.803 0.008 0.000 0.907 53 Q CB 0.999 29.742 28.738 0.007 0.000 1.274 53 Q HN 0.346 nan 8.270 nan 0.000 0.434 54 P HA 0.447 nan 4.420 nan 0.000 0.261 54 P C 0.182 177.514 177.300 0.053 0.000 1.243 54 P CA 0.332 63.453 63.100 0.036 0.000 0.753 54 P CB 0.839 32.565 31.700 0.043 0.000 1.644 55 G N -2.772 106.085 108.800 0.094 0.000 2.491 55 G HA2 0.405 4.365 3.960 -0.000 0.000 0.183 55 G HA3 0.405 4.365 3.960 -0.000 0.000 0.183 55 G C -0.436 174.601 174.900 0.230 0.000 1.221 55 G CA 0.510 45.690 45.100 0.134 0.000 0.996 55 G HN 0.712 nan 8.290 nan 0.000 0.474 56 G N -1.033 107.799 108.800 0.052 0.000 3.698 56 G HA2 0.138 4.098 3.960 -0.000 0.000 0.222 56 G HA3 0.138 4.098 3.960 -0.000 0.000 0.222 56 G C 1.047 175.718 174.900 -0.382 0.000 0.908 56 G CA 0.645 45.639 45.100 -0.177 0.000 1.077 56 G HN 1.335 nan 8.290 nan 0.000 0.709 57 I N 0.795 121.258 120.570 -0.179 0.000 2.761 57 I HA -0.033 4.137 4.170 -0.000 0.000 0.266 57 I C 0.281 176.321 176.117 -0.127 0.000 1.239 57 I CA 1.121 62.338 61.300 -0.139 0.000 1.451 57 I CB 0.105 38.069 38.000 -0.060 0.000 1.096 57 I HN 0.018 nan 8.210 nan 0.000 0.465 58 V N 1.763 121.601 119.914 -0.127 0.000 2.581 58 V HA 0.360 4.480 4.120 -0.000 0.000 0.303 58 V C 0.156 176.193 176.094 -0.094 0.000 1.041 58 V CA -0.925 61.323 62.300 -0.087 0.000 0.907 58 V CB 1.458 33.250 31.823 -0.053 0.000 0.994 58 V HN 0.271 nan 8.190 nan 0.000 0.442 59 E N 1.813 121.974 120.200 -0.065 0.000 8.683 59 E HA -0.184 4.166 4.350 -0.000 0.000 0.467 59 E C -0.629 175.933 176.600 -0.063 0.000 1.143 59 E CA 0.736 57.106 56.400 -0.050 0.000 1.985 59 E CB -0.038 29.642 29.700 -0.033 0.000 1.008 59 E HN 0.768 nan 8.360 nan 0.000 0.308 60 K N 0.416 120.796 120.400 -0.033 0.000 4.520 60 K HA 0.121 4.441 4.320 -0.000 0.000 0.580 60 K C -1.745 174.852 176.600 -0.005 0.000 0.983 60 K CA 0.162 56.438 56.287 -0.019 0.000 0.898 60 K CB 0.128 32.609 32.500 -0.031 0.000 1.717 60 K HN 0.534 nan 8.250 nan 0.000 0.761 61 E N 0.677 120.880 120.200 0.005 0.000 2.299 61 E HA 0.789 5.139 4.350 -0.000 0.000 0.260 61 E C -1.359 175.244 176.600 0.005 0.000 0.944 61 E CA -0.614 55.789 56.400 0.006 0.000 0.815 61 E CB 1.972 31.679 29.700 0.011 0.000 1.252 61 E HN 0.673 nan 8.360 nan 0.000 0.418 62 A N 1.563 124.385 122.820 0.004 0.000 2.984 62 A HA 0.599 4.919 4.320 -0.000 0.000 0.320 62 A C 0.665 178.251 177.584 0.003 0.000 1.142 62 A CA 0.067 52.105 52.037 0.002 0.000 0.772 62 A CB 0.136 19.136 19.000 -0.001 0.000 1.195 62 A HN 0.846 nan 8.150 nan 0.000 0.459 63 A N 2.337 125.160 122.820 0.005 0.000 2.182 63 A HA -0.015 4.305 4.320 -0.000 0.000 0.235 63 A C 1.226 178.812 177.584 0.003 0.000 1.757 63 A CA 1.757 53.797 52.037 0.005 0.000 0.923 63 A CB -0.841 18.162 19.000 0.005 0.000 0.784 63 A HN 1.936 nan 8.150 nan 0.000 0.514 64 I N -2.506 118.065 120.570 0.002 0.000 8.987 64 I HA -0.144 4.026 4.170 -0.000 0.000 0.126 64 I C -0.251 175.867 176.117 0.001 0.000 1.864 64 I CA 0.340 61.640 61.300 0.000 0.000 2.042 64 I CB -0.706 37.294 38.000 -0.001 0.000 3.930 64 I HN 0.757 nan 8.210 nan 0.000 0.170 65 Q N 5.878 125.677 119.800 -0.000 0.000 2.432 65 Q HA 0.143 4.483 4.340 -0.000 0.000 0.264 65 Q C 1.407 177.406 176.000 -0.000 0.000 1.035 65 Q CA 0.184 55.987 55.803 -0.001 0.000 0.908 65 Q CB 0.374 29.111 28.738 -0.001 0.000 1.280 65 Q HN 0.587 nan 8.270 nan 0.000 0.455 66 V N -0.289 119.625 119.914 -0.000 0.000 2.828 66 V HA -0.165 3.955 4.120 -0.000 0.000 0.260 66 V C 0.906 176.999 176.094 -0.002 0.000 1.101 66 V CA 1.158 63.457 62.300 -0.001 0.000 1.123 66 V CB -0.684 31.138 31.823 -0.001 0.000 0.704 66 V HN 0.501 nan 8.190 nan 0.000 0.493 67 S N 1.946 117.645 115.700 -0.003 0.000 3.944 67 S HA 0.162 4.632 4.470 -0.000 0.000 0.215 67 S C 0.280 174.878 174.600 -0.004 0.000 1.220 67 S CA 0.123 58.321 58.200 -0.003 0.000 0.950 67 S CB -1.089 62.108 63.200 -0.004 0.000 1.615 67 S HN 0.746 nan 8.310 nan 0.000 0.466 68 N N -0.105 118.594 118.700 -0.002 0.000 2.531 68 N HA 0.376 5.116 4.740 -0.000 0.000 0.290 68 N C -0.627 174.883 175.510 0.001 0.000 1.257 68 N CA -0.983 52.066 53.050 -0.002 0.000 0.863 68 N CB 1.157 39.645 38.487 0.002 0.000 1.320 68 N HN 0.056 nan 8.380 nan 0.000 0.538 69 V N 2.182 122.094 119.914 -0.004 0.000 2.486 69 V HA -0.021 4.099 4.120 -0.000 0.000 0.290 69 V C 0.712 176.831 176.094 0.042 0.000 0.991 69 V CA -0.030 62.272 62.300 0.004 0.000 1.142 69 V CB -0.562 31.239 31.823 -0.036 0.000 0.926 69 V HN 0.721 nan 8.190 nan 0.000 0.472 70 A N 6.559 129.402 122.820 0.037 0.000 2.613 70 A HA 0.062 4.382 4.320 -0.000 0.000 0.230 70 A C 1.689 179.325 177.584 0.088 0.000 1.051 70 A CA 0.209 52.262 52.037 0.026 0.000 0.754 70 A CB -0.112 18.888 19.000 -0.000 0.000 0.979 70 A HN 0.935 nan 8.150 nan 0.000 0.510 71 I N 1.998 122.590 120.570 0.038 0.000 2.500 71 I HA -0.348 3.822 4.170 -0.000 0.000 0.236 71 I C 0.921 177.196 176.117 0.264 0.000 0.933 71 I CA 3.107 64.463 61.300 0.092 0.000 1.250 71 I CB -0.885 37.082 38.000 -0.056 0.000 0.957 71 I HN 1.673 nan 8.210 nan 0.000 0.405 72 F N 0.377 120.355 119.950 0.047 0.000 2.114 72 F HA -0.292 4.235 4.527 -0.000 0.000 0.482 72 F C 0.119 175.988 175.800 0.115 0.000 1.246 72 F CA 0.864 58.909 58.000 0.075 0.000 1.550 72 F CB -1.519 37.506 39.000 0.042 0.000 2.476 72 F HN 0.323 nan 8.300 nan 0.000 0.725 73 N N 3.815 122.334 118.700 -0.302 0.000 2.724 73 N HA 0.451 5.191 4.740 -0.000 0.000 0.226 73 N C 1.574 176.900 175.510 -0.306 0.000 1.030 73 N CA 1.434 54.237 53.050 -0.411 0.000 1.038 73 N CB -0.411 38.007 38.487 -0.114 0.000 1.475 73 N HN 0.748 nan 8.380 nan 0.000 0.472 74 A N 0.402 123.218 122.820 -0.007 0.000 1.864 74 A HA 0.596 4.916 4.320 -0.000 0.000 0.213 74 A C 1.842 179.583 177.584 0.262 0.000 1.266 74 A CA 1.501 53.594 52.037 0.095 0.000 0.612 74 A CB -0.984 18.061 19.000 0.074 0.000 0.940 74 A HN 0.305 nan 8.150 nan 0.000 0.463 75 A N -1.507 121.482 122.820 0.281 0.000 2.383 75 A HA 0.531 4.851 4.320 -0.000 0.000 0.225 75 A C 1.223 178.978 177.584 0.285 0.000 1.946 75 A CA 1.825 54.007 52.037 0.241 0.000 0.739 75 A CB -0.601 18.477 19.000 0.129 0.000 1.405 75 A HN 1.035 nan 8.150 nan 0.000 0.548 76 T N -6.099 108.585 114.554 0.218 0.000 2.626 76 T HA 0.524 4.874 4.350 -0.000 0.000 0.299 76 T C 1.302 176.106 174.700 0.173 0.000 1.181 76 T CA 0.559 62.724 62.100 0.108 0.000 1.053 76 T CB 0.461 69.300 68.868 -0.048 0.000 1.566 76 T HN 1.945 nan 8.240 nan 0.000 0.486 77 G N 1.454 110.314 108.800 0.101 0.000 2.850 77 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.353 77 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.353 77 G C 0.155 175.118 174.900 0.106 0.000 0.983 77 G CA 1.494 46.645 45.100 0.086 0.000 0.832 77 G HN 1.483 nan 8.290 nan 0.000 0.889 78 K N -0.499 119.951 120.400 0.085 0.000 4.326 78 K HA -0.028 4.292 4.320 -0.000 0.000 0.299 78 K C 0.657 177.284 176.600 0.045 0.000 1.005 78 K CA 1.043 57.380 56.287 0.084 0.000 0.935 78 K CB -1.849 30.726 32.500 0.125 0.000 1.551 78 K HN 1.938 nan 8.250 nan 0.000 0.438 79 A N 2.051 124.888 122.820 0.029 0.000 2.609 79 A HA -0.070 4.250 4.320 -0.000 0.000 0.232 79 A C 0.993 178.572 177.584 -0.008 0.000 1.041 79 A CA 0.917 52.955 52.037 0.002 0.000 0.753 79 A CB 0.172 19.178 19.000 0.009 0.000 0.966 79 A HN 0.421 nan 8.150 nan 0.000 0.510 80 D N 1.448 121.814 120.400 -0.057 0.000 2.342 80 D HA 0.074 4.714 4.640 -0.000 0.000 0.221 80 D C 0.028 176.338 176.300 0.016 0.000 1.101 80 D CA 0.032 53.991 54.000 -0.069 0.000 0.837 80 D CB 0.035 40.695 40.800 -0.233 0.000 0.938 80 D HN 0.387 nan 8.370 nan 0.000 0.508 81 R N 0.876 121.380 120.500 0.006 0.000 3.572 81 R HA 0.218 4.558 4.340 -0.000 0.000 0.186 81 R C -0.536 175.746 176.300 -0.030 0.000 1.727 81 R CA 0.127 56.224 56.100 -0.004 0.000 1.267 81 R CB -0.651 29.642 30.300 -0.012 0.000 1.318 81 R HN -0.083 nan 8.270 nan 0.000 0.718 82 V N -1.100 118.796 119.914 -0.030 0.000 3.204 82 V HA 0.710 4.830 4.120 -0.000 0.000 0.298 82 V C 0.080 176.119 176.094 -0.091 0.000 1.328 82 V CA -1.240 60.929 62.300 -0.219 0.000 1.035 82 V CB 2.550 34.016 31.823 -0.595 0.000 1.095 82 V HN 0.480 nan 8.190 nan 0.000 0.442 83 G N 0.334 109.026 108.800 -0.181 0.000 2.609 83 G HA2 0.640 4.600 3.960 -0.000 0.000 0.308 83 G HA3 0.640 4.600 3.960 -0.000 0.000 0.308 83 G C -1.165 173.881 174.900 0.245 0.000 1.369 83 G CA -0.412 44.745 45.100 0.095 0.000 0.958 83 G HN 0.414 nan 8.290 nan 0.000 0.499 84 F N 2.403 122.627 119.950 0.456 0.000 2.050 84 F HA 0.704 5.231 4.527 -0.000 0.000 0.251 84 F C 0.836 176.787 175.800 0.251 0.000 1.053 84 F CA -0.060 58.259 58.000 0.532 0.000 1.191 84 F CB 0.736 39.947 39.000 0.352 0.000 1.806 84 F HN 0.595 nan 8.300 nan 0.000 0.529 85 R N -0.562 119.720 120.500 -0.363 0.000 2.709 85 R HA 0.185 4.525 4.340 -0.000 0.000 0.270 85 R C -0.744 175.570 176.300 0.022 0.000 1.038 85 R CA -0.791 55.221 56.100 -0.148 0.000 0.872 85 R CB -0.614 29.681 30.300 -0.008 0.000 1.259 85 R HN 0.644 nan 8.270 nan 0.000 0.473 86 F N -1.103 118.823 119.950 -0.040 0.000 3.099 86 F HA -0.263 4.264 4.527 0.000 0.000 0.276 86 F C 0.417 176.286 175.800 0.117 0.000 0.914 86 F CA 1.955 59.967 58.000 0.019 0.000 0.948 86 F CB -0.838 38.149 39.000 -0.021 0.000 0.983 86 F HN 0.715 nan 8.300 nan 0.000 0.638 87 E N 0.676 121.053 120.200 0.295 0.000 2.277 87 E HA 0.389 4.739 4.350 -0.000 0.000 0.266 87 E C 0.115 176.816 176.600 0.168 0.000 0.901 87 E CA -0.413 56.168 56.400 0.302 0.000 0.782 87 E CB 1.387 31.364 29.700 0.461 0.000 1.228 87 E HN 0.151 nan 8.360 nan 0.000 0.424 88 D N 0.954 121.420 120.400 0.110 0.000 4.121 88 D HA -0.209 4.431 4.640 -0.000 0.000 0.291 88 D C 0.389 176.717 176.300 0.047 0.000 2.247 88 D CA 1.193 55.233 54.000 0.066 0.000 1.125 88 D CB -0.887 39.949 40.800 0.060 0.000 1.032 88 D HN 0.734 nan 8.370 nan 0.000 1.224 89 G N -0.900 107.917 108.800 0.028 0.000 2.453 89 G HA2 0.091 4.051 3.960 -0.000 0.000 0.184 89 G HA3 0.091 4.051 3.960 -0.000 0.000 0.184 89 G C 1.166 176.068 174.900 0.004 0.000 1.342 89 G CA 0.807 45.913 45.100 0.009 0.000 0.771 89 G HN 0.512 nan 8.290 nan 0.000 0.956 90 K N 0.756 121.164 120.400 0.013 0.000 2.017 90 K HA 0.396 4.716 4.320 -0.000 0.000 0.207 90 K C 1.070 177.679 176.600 0.017 0.000 1.035 90 K CA 0.527 56.821 56.287 0.011 0.000 0.947 90 K CB -0.001 32.507 32.500 0.014 0.000 0.749 90 K HN 0.102 nan 8.250 nan 0.000 0.443 91 K N -0.271 120.147 120.400 0.030 0.000 2.400 91 K HA 0.498 4.818 4.320 -0.000 0.000 0.249 91 K C -0.686 175.960 176.600 0.076 0.000 1.069 91 K CA -0.703 55.612 56.287 0.046 0.000 0.965 91 K CB 1.946 34.474 32.500 0.047 0.000 1.365 91 K HN -0.038 nan 8.250 nan 0.000 0.539 92 V N 1.859 121.841 119.914 0.112 0.000 5.734 92 V HA 0.058 4.178 4.120 -0.000 0.000 0.906 92 V C -1.623 174.620 176.094 0.249 0.000 2.533 92 V CA -0.360 62.060 62.300 0.201 0.000 4.566 92 V CB -0.060 31.893 31.823 0.217 0.000 0.488 92 V HN 0.640 nan 8.190 nan 0.000 0.663 93 R N 0.296 120.892 120.500 0.159 0.000 2.547 93 R HA 0.143 4.483 4.340 -0.000 0.000 0.269 93 R C -0.027 176.421 176.300 0.248 0.000 0.968 93 R CA 0.992 57.196 56.100 0.173 0.000 1.101 93 R CB -0.046 30.321 30.300 0.112 0.000 0.898 93 R HN 0.479 nan 8.270 nan 0.000 0.416 94 F N 0.342 120.393 119.950 0.168 0.000 2.929 94 F HA 0.678 5.205 4.527 -0.000 0.000 0.150 94 F C -0.036 175.958 175.800 0.324 0.000 1.482 94 F CA -0.345 57.794 58.000 0.232 0.000 0.962 94 F CB 0.616 39.755 39.000 0.230 0.000 2.000 94 F HN 0.343 nan 8.300 nan 0.000 0.408 95 F N -0.507 119.681 119.950 0.397 0.000 3.394 95 F HA 0.172 4.699 4.527 -0.000 0.000 0.329 95 F C -1.191 174.793 175.800 0.307 0.000 1.063 95 F CA -1.353 56.756 58.000 0.181 0.000 0.832 95 F CB 0.506 39.451 39.000 -0.091 0.000 1.530 95 F HN 0.314 nan 8.300 nan 0.000 0.459 96 K N 0.264 120.841 120.400 0.294 0.000 2.580 96 K HA 0.052 4.372 4.320 -0.000 0.000 0.278 96 K C 0.569 177.346 176.600 0.295 0.000 0.960 96 K CA 0.674 57.100 56.287 0.231 0.000 0.988 96 K CB 0.250 32.896 32.500 0.242 0.000 0.887 96 K HN 0.512 nan 8.250 nan 0.000 0.509 97 S N 0.530 116.345 115.700 0.191 0.000 2.727 97 S HA -0.095 4.375 4.470 -0.000 0.000 0.226 97 S C 1.269 175.967 174.600 0.164 0.000 0.963 97 S CA 0.465 58.766 58.200 0.170 0.000 0.950 97 S CB -0.655 62.600 63.200 0.092 0.000 0.779 97 S HN 0.732 nan 8.310 nan 0.000 0.532 98 N N 0.940 119.746 118.700 0.177 0.000 2.176 98 N HA -0.056 4.684 4.740 -0.000 0.000 0.187 98 N C 1.283 176.872 175.510 0.132 0.000 1.043 98 N CA 1.556 54.686 53.050 0.132 0.000 0.851 98 N CB -0.159 38.395 38.487 0.113 0.000 1.018 98 N HN 0.537 nan 8.380 nan 0.000 0.436 99 S N -0.792 114.995 115.700 0.145 0.000 4.337 99 S HA 0.390 4.860 4.470 -0.000 0.000 0.207 99 S C 0.263 174.973 174.600 0.183 0.000 1.031 99 S CA -0.635 57.630 58.200 0.108 0.000 1.792 99 S CB 0.948 64.153 63.200 0.008 0.000 0.767 99 S HN 0.401 nan 8.310 nan 0.000 0.736 100 E N -0.084 120.113 120.200 -0.005 0.000 2.504 100 E HA 0.404 4.754 4.350 -0.000 0.000 0.235 100 E C -0.827 175.330 176.600 -0.739 0.000 0.827 100 E CA -0.979 55.251 56.400 -0.282 0.000 0.903 100 E CB -0.089 29.589 29.700 -0.036 0.000 1.622 100 E HN 0.519 nan 8.360 nan 0.000 0.392 101 T N 0.336 114.234 114.554 -1.094 0.000 2.923 101 T HA 0.148 4.498 4.350 -0.000 0.000 0.309 101 T C -0.222 174.095 174.700 -0.639 0.000 1.059 101 T CA 0.654 62.233 62.100 -0.868 0.000 1.133 101 T CB -0.354 67.854 68.868 -1.101 0.000 1.053 101 T HN 0.321 nan 8.240 nan 0.000 0.530 102 I N 0.000 120.148 120.570 -0.704 0.000 2.984 102 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 102 I CA 0.000 60.718 61.300 -0.970 0.000 1.566 102 I CB 0.000 37.016 38.000 -1.641 0.000 1.214 102 I HN 0.000 nan 8.210 nan 0.000 0.494