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 1i4k_1_T DATA FIRST_RESID 3 DATA SEQUENCE PRPLDVLNRS LKSPVIVRLK GGREFRGTLD GYDIHMNLVL LDAEEIQNGE DATA SEQUENCE VVRKVGSVVI RGDTVVFVSP A 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 3 P HA 0.000 nan 4.420 nan 0.000 0.000 3 P C 0.000 177.292 177.300 -0.013 0.000 0.000 3 P CA 0.000 63.093 63.100 -0.012 0.000 0.000 3 P CB 0.000 31.695 31.700 -0.009 0.000 0.000 4 R N 1.092 121.582 120.500 -0.017 0.000 2.518 4 R HA 0.411 4.751 4.340 -0.000 0.000 0.287 4 R C -2.233 174.048 176.300 -0.032 0.000 1.135 4 R CA -1.256 54.833 56.100 -0.019 0.000 0.967 4 R CB 1.496 31.789 30.300 -0.012 0.000 1.212 4 R HN -0.231 nan 8.270 nan 0.000 0.422 5 P HA -0.302 nan 4.420 nan 0.000 0.218 5 P C 1.044 178.288 177.300 -0.094 0.000 1.165 5 P CA 1.132 64.201 63.100 -0.052 0.000 0.922 5 P CB 0.181 31.859 31.700 -0.037 0.000 0.794 6 L N -0.693 120.475 121.223 -0.093 0.000 2.191 6 L HA -0.154 4.186 4.340 -0.000 0.000 0.212 6 L C 1.708 178.481 176.870 -0.163 0.000 1.103 6 L CA 1.977 56.720 54.840 -0.161 0.000 0.769 6 L CB -1.472 40.551 42.059 -0.060 0.000 0.908 6 L HN 0.095 nan 8.230 nan 0.000 0.438 7 D N -0.691 119.668 120.400 -0.068 0.000 2.183 7 D HA -0.104 4.536 4.640 -0.000 0.000 0.203 7 D C 2.319 178.591 176.300 -0.047 0.000 0.969 7 D CA 0.737 54.721 54.000 -0.027 0.000 0.842 7 D CB 0.239 41.036 40.800 -0.005 0.000 0.957 7 D HN 0.145 nan 8.370 nan 0.000 0.484 8 V N 1.477 121.349 119.914 -0.070 0.000 2.343 8 V HA -0.213 3.907 4.120 -0.000 0.000 0.247 8 V C 2.674 178.716 176.094 -0.087 0.000 1.051 8 V CA 1.068 63.332 62.300 -0.061 0.000 1.036 8 V CB -0.437 31.352 31.823 -0.058 0.000 0.654 8 V HN 0.197 nan 8.190 nan 0.000 0.451 9 L N 0.409 121.519 121.223 -0.189 0.000 2.083 9 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 9 L C 2.588 179.372 176.870 -0.143 0.000 1.083 9 L CA 1.801 56.469 54.840 -0.286 0.000 0.752 9 L CB -0.787 40.847 42.059 -0.707 0.000 0.899 9 L HN 0.454 nan 8.230 nan 0.000 0.433 10 N N 0.895 119.555 118.700 -0.066 0.000 2.149 10 N HA -0.206 4.534 4.740 -0.000 0.000 0.188 10 N C 1.929 177.506 175.510 0.112 0.000 1.019 10 N CA 1.438 54.607 53.050 0.198 0.000 0.857 10 N CB 0.056 38.655 38.487 0.188 0.000 0.997 10 N HN 0.340 nan 8.380 nan 0.000 0.426 11 R N -0.208 120.319 120.500 0.045 0.000 2.115 11 R HA 0.097 4.437 4.340 -0.000 0.000 0.226 11 R C 1.851 178.173 176.300 0.036 0.000 1.100 11 R CA 0.994 57.114 56.100 0.034 0.000 0.980 11 R CB -0.118 30.190 30.300 0.013 0.000 0.875 11 R HN 0.108 nan 8.270 nan 0.000 0.445 12 S N 1.010 116.729 115.700 0.032 0.000 2.660 12 S HA 0.103 4.573 4.470 -0.000 0.000 0.223 12 S C 0.617 175.253 174.600 0.061 0.000 0.963 12 S CA 0.096 58.318 58.200 0.036 0.000 0.932 12 S CB -0.133 63.080 63.200 0.021 0.000 0.775 12 S HN 0.174 nan 8.310 nan 0.000 0.531 13 L N 1.905 123.179 121.223 0.085 0.000 2.490 13 L HA 0.069 4.409 4.340 -0.000 0.000 0.274 13 L C 0.721 177.625 176.870 0.057 0.000 1.201 13 L CA 0.144 55.039 54.840 0.092 0.000 0.869 13 L CB 0.125 42.243 42.059 0.100 0.000 1.123 13 L HN 0.262 nan 8.230 nan 0.000 0.484 14 K N 0.652 121.081 120.400 0.050 0.000 3.069 14 K HA -0.163 4.157 4.320 -0.000 0.000 0.267 14 K C -0.486 176.135 176.600 0.035 0.000 1.082 14 K CA 0.397 56.706 56.287 0.036 0.000 0.782 14 K CB -1.293 31.223 32.500 0.028 0.000 1.230 14 K HN 0.586 nan 8.250 nan 0.000 0.488 15 S N 0.447 116.172 115.700 0.040 0.000 2.536 15 S HA 0.426 4.896 4.470 -0.000 0.000 0.287 15 S C -2.614 172.010 174.600 0.041 0.000 1.101 15 S CA -1.312 56.910 58.200 0.036 0.000 0.950 15 S CB 2.133 65.353 63.200 0.033 0.000 1.056 15 S HN -0.022 nan 8.310 nan 0.000 0.481 16 P HA 0.136 nan 4.420 nan 0.000 0.264 16 P C -0.525 176.805 177.300 0.051 0.000 1.229 16 P CA -0.026 63.101 63.100 0.045 0.000 0.780 16 P CB 0.073 31.797 31.700 0.039 0.000 0.808 17 V N 2.559 122.510 119.914 0.062 0.000 2.864 17 V HA 0.598 4.718 4.120 -0.000 0.000 0.314 17 V C -0.144 176.006 176.094 0.093 0.000 1.073 17 V CA -1.275 61.069 62.300 0.073 0.000 0.956 17 V CB 2.269 34.133 31.823 0.069 0.000 1.023 17 V HN 0.253 nan 8.190 nan 0.000 0.435 18 I N 2.783 123.422 120.570 0.116 0.000 2.359 18 I HA 0.559 4.729 4.170 -0.000 0.000 0.294 18 I C -0.776 175.428 176.117 0.146 0.000 0.987 18 I CA -0.852 60.528 61.300 0.134 0.000 1.225 18 I CB 2.001 40.099 38.000 0.163 0.000 1.366 18 I HN 0.445 nan 8.210 nan 0.000 0.466 19 V N 6.232 126.200 119.914 0.089 0.000 2.376 19 V HA 0.393 4.513 4.120 -0.000 0.000 0.287 19 V C -0.068 175.951 176.094 -0.125 0.000 1.015 19 V CA -0.741 61.567 62.300 0.013 0.000 0.834 19 V CB 1.532 33.390 31.823 0.060 0.000 1.001 19 V HN 0.598 nan 8.190 nan 0.000 0.428 20 R N 3.888 124.108 120.500 -0.466 0.000 2.357 20 R HA 0.688 5.028 4.340 -0.000 0.000 0.296 20 R C -1.093 175.002 176.300 -0.342 0.000 1.052 20 R CA -0.159 55.583 56.100 -0.597 0.000 0.988 20 R CB 0.842 30.277 30.300 -1.442 0.000 1.025 20 R HN 0.561 nan 8.270 nan 0.000 0.469 21 L N 2.777 123.891 121.223 -0.181 0.000 2.319 21 L HA 0.503 4.843 4.340 -0.000 0.000 0.267 21 L C -0.053 176.771 176.870 -0.077 0.000 1.011 21 L CA -0.630 54.157 54.840 -0.088 0.000 0.818 21 L CB 1.606 43.664 42.059 -0.001 0.000 1.316 21 L HN 0.575 nan 8.230 nan 0.000 0.432 22 K N 0.770 121.143 120.400 -0.045 0.000 2.436 22 K HA 0.371 4.691 4.320 -0.000 0.000 0.275 22 K C 0.841 177.428 176.600 -0.022 0.000 0.999 22 K CA 0.889 57.158 56.287 -0.029 0.000 0.980 22 K CB 0.097 32.588 32.500 -0.015 0.000 0.919 22 K HN 0.844 nan 8.250 nan 0.000 0.484 23 G N 0.970 109.759 108.800 -0.020 0.000 2.254 23 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.225 23 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.225 23 G C 0.798 175.685 174.900 -0.022 0.000 1.003 23 G CA 0.206 45.297 45.100 -0.015 0.000 0.622 23 G HN 1.151 nan 8.290 nan 0.000 0.507 24 G N -0.806 107.973 108.800 -0.035 0.000 2.339 24 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.209 24 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.209 24 G C 0.469 175.336 174.900 -0.054 0.000 1.015 24 G CA 0.646 45.721 45.100 -0.042 0.000 0.635 24 G HN 0.913 nan 8.290 nan 0.000 0.499 25 R N 1.911 122.384 120.500 -0.046 0.000 2.583 25 R HA 0.367 4.707 4.340 -0.000 0.000 0.274 25 R C 0.329 176.594 176.300 -0.058 0.000 0.998 25 R CA 0.598 56.664 56.100 -0.057 0.000 1.081 25 R CB 0.233 30.511 30.300 -0.036 0.000 0.940 25 R HN 0.663 nan 8.270 nan 0.000 0.413 26 E N 0.994 121.137 120.200 -0.094 0.000 2.320 26 E HA 0.476 4.826 4.350 -0.000 0.000 0.264 26 E C -1.097 175.444 176.600 -0.098 0.000 0.923 26 E CA -0.709 55.654 56.400 -0.062 0.000 0.796 26 E CB 1.642 31.303 29.700 -0.065 0.000 1.262 26 E HN 0.268 nan 8.360 nan 0.000 0.428 27 F N 1.245 121.169 119.950 -0.043 0.000 2.557 27 F HA 0.354 4.881 4.527 0.000 0.000 0.316 27 F C -0.634 175.162 175.800 -0.006 0.000 1.141 27 F CA -0.767 57.221 58.000 -0.021 0.000 0.922 27 F CB 1.497 40.486 39.000 -0.019 0.000 1.194 27 F HN 0.284 nan 8.300 nan 0.000 0.443 28 R N 3.067 123.672 120.500 0.174 0.000 2.480 28 R HA 0.962 5.302 4.340 -0.000 0.000 0.306 28 R C -0.654 175.730 176.300 0.141 0.000 0.958 28 R CA -0.944 55.232 56.100 0.128 0.000 0.861 28 R CB 1.956 32.295 30.300 0.065 0.000 1.171 28 R HN 0.754 nan 8.270 nan 0.000 0.445 29 G N 0.591 109.463 108.800 0.121 0.000 2.489 29 G HA2 0.258 4.218 3.960 -0.000 0.000 0.305 29 G HA3 0.258 4.218 3.960 -0.000 0.000 0.305 29 G C -1.392 173.551 174.900 0.073 0.000 1.311 29 G CA -0.780 44.380 45.100 0.100 0.000 0.813 29 G HN 0.359 nan 8.290 nan 0.000 0.480 30 T N 1.209 115.798 114.554 0.058 0.000 2.729 30 T HA 0.353 4.703 4.350 -0.000 0.000 0.296 30 T C 0.242 174.970 174.700 0.046 0.000 0.928 30 T CA -0.054 62.075 62.100 0.048 0.000 1.045 30 T CB 0.948 69.839 68.868 0.038 0.000 0.902 30 T HN 0.535 nan 8.240 nan 0.000 0.500 31 L N 3.923 125.178 121.223 0.053 0.000 2.530 31 L HA 0.194 4.534 4.340 -0.000 0.000 0.273 31 L C 0.828 177.735 176.870 0.062 0.000 1.141 31 L CA 0.534 55.411 54.840 0.063 0.000 0.905 31 L CB 0.354 42.461 42.059 0.079 0.000 1.202 31 L HN 0.602 nan 8.230 nan 0.000 0.473 32 D N 2.514 122.942 120.400 0.047 0.000 2.388 32 D HA 0.314 4.954 4.640 -0.000 0.000 0.208 32 D C 0.350 176.659 176.300 0.015 0.000 1.035 32 D CA 0.795 54.812 54.000 0.028 0.000 0.875 32 D CB 0.612 41.418 40.800 0.010 0.000 0.984 32 D HN 0.653 nan 8.370 nan 0.000 0.508 33 G N -1.097 107.725 108.800 0.037 0.000 2.547 33 G HA2 0.487 4.447 3.960 -0.000 0.000 0.291 33 G HA3 0.487 4.447 3.960 -0.000 0.000 0.291 33 G C -1.895 173.051 174.900 0.076 0.000 1.471 33 G CA -0.603 44.484 45.100 -0.021 0.000 0.798 33 G HN 0.121 nan 8.290 nan 0.000 0.504 34 Y N -0.889 119.404 120.300 -0.012 0.000 2.713 34 Y HA 0.783 5.333 4.550 -0.000 0.000 0.335 34 Y C -1.274 174.618 175.900 -0.014 0.000 1.222 34 Y CA -1.143 56.950 58.100 -0.010 0.000 1.061 34 Y CB 1.123 39.580 38.460 -0.006 0.000 1.314 34 Y HN 0.850 nan 8.280 nan 0.000 0.453 35 D N 0.747 121.278 120.400 0.219 0.000 2.714 35 D HA 0.316 4.956 4.640 -0.000 0.000 0.278 35 D C 1.080 177.462 176.300 0.137 0.000 1.102 35 D CA -0.341 53.718 54.000 0.098 0.000 1.108 35 D CB 0.585 41.401 40.800 0.027 0.000 1.444 35 D HN 0.907 nan 8.370 nan 0.000 0.568 36 I N -1.941 118.604 120.570 -0.042 0.000 2.208 36 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 36 I C 1.237 177.286 176.117 -0.114 0.000 1.097 36 I CA 1.223 62.451 61.300 -0.119 0.000 1.363 36 I CB -0.688 37.154 38.000 -0.264 0.000 1.051 36 I HN 0.263 nan 8.210 nan 0.000 0.413 37 H N 2.978 122.079 119.070 0.051 0.000 2.563 37 H HA 0.066 4.622 4.556 -0.000 0.000 0.272 37 H C 1.411 176.760 175.328 0.035 0.000 1.005 37 H CA 1.034 57.102 56.048 0.033 0.000 1.171 37 H CB -0.471 29.305 29.762 0.024 0.000 1.351 37 H HN 0.665 nan 8.280 nan 0.000 0.602 38 M N -0.751 118.928 119.600 0.131 0.000 2.399 38 M HA -0.192 4.288 4.480 -0.000 0.000 0.191 38 M C -1.745 174.616 176.300 0.102 0.000 0.732 38 M CA 0.306 55.670 55.300 0.106 0.000 0.512 38 M CB -1.707 30.912 32.600 0.032 0.000 1.191 38 M HN -0.033 nan 8.290 nan 0.000 0.894 39 N N 2.061 120.834 118.700 0.122 0.000 2.530 39 N HA 0.781 5.521 4.740 -0.000 0.000 0.277 39 N C -0.411 175.147 175.510 0.080 0.000 1.168 39 N CA -0.109 52.988 53.050 0.078 0.000 0.979 39 N CB 1.147 39.679 38.487 0.077 0.000 1.141 39 N HN 0.551 nan 8.380 nan 0.000 0.459 40 L N 0.460 121.701 121.223 0.031 0.000 2.323 40 L HA 0.651 4.991 4.340 -0.000 0.000 0.265 40 L C -0.433 176.428 176.870 -0.014 0.000 1.012 40 L CA -1.126 53.735 54.840 0.036 0.000 0.820 40 L CB 1.881 43.949 42.059 0.014 0.000 1.334 40 L HN 0.022 nan 8.230 nan 0.000 0.427 41 V N 2.916 122.832 119.914 0.002 0.000 2.409 41 V HA 0.447 4.567 4.120 -0.000 0.000 0.290 41 V C -0.226 175.857 176.094 -0.019 0.000 1.017 41 V CA -0.296 61.988 62.300 -0.027 0.000 0.841 41 V CB 1.765 33.578 31.823 -0.018 0.000 1.003 41 V HN 0.485 nan 8.190 nan 0.000 0.426 42 L N 5.491 126.684 121.223 -0.051 0.000 2.331 42 L HA 0.660 5.000 4.340 -0.000 0.000 0.275 42 L C -0.610 176.259 176.870 -0.002 0.000 1.022 42 L CA -0.576 54.253 54.840 -0.019 0.000 0.812 42 L CB 2.055 44.095 42.059 -0.031 0.000 1.257 42 L HN 0.414 nan 8.230 nan 0.000 0.435 43 L N 1.171 122.408 121.223 0.023 0.000 2.319 43 L HA 0.383 4.723 4.340 -0.000 0.000 0.267 43 L C -0.341 176.556 176.870 0.046 0.000 1.011 43 L CA -0.714 54.143 54.840 0.028 0.000 0.818 43 L CB 1.667 43.739 42.059 0.022 0.000 1.316 43 L HN 0.608 nan 8.230 nan 0.000 0.432 44 D N 0.982 121.409 120.400 0.046 0.000 2.692 44 D HA -0.158 4.481 4.640 -0.000 0.000 0.233 44 D C -0.231 176.112 176.300 0.071 0.000 1.172 44 D CA 1.120 55.151 54.000 0.051 0.000 0.636 44 D CB -0.459 40.364 40.800 0.038 0.000 1.028 44 D HN 0.627 nan 8.370 nan 0.000 0.419 45 A N 0.833 123.717 122.820 0.107 0.000 2.282 45 A HA 0.812 5.132 4.320 -0.000 0.000 0.324 45 A C 0.080 177.767 177.584 0.173 0.000 1.119 45 A CA -0.598 51.539 52.037 0.166 0.000 0.880 45 A CB 1.379 20.534 19.000 0.258 0.000 1.294 45 A HN 0.243 nan 8.150 nan 0.000 0.493 46 E N 0.147 120.431 120.200 0.138 0.000 2.343 46 E HA 0.432 4.782 4.350 -0.000 0.000 0.278 46 E C -1.145 175.218 176.600 -0.395 0.000 0.910 46 E CA -0.684 55.693 56.400 -0.038 0.000 0.757 46 E CB 1.471 31.143 29.700 -0.045 0.000 1.218 46 E HN 0.617 nan 8.360 nan 0.000 0.435 47 E N 3.373 123.143 120.200 -0.715 0.000 2.331 47 E HA 0.406 4.756 4.350 -0.000 0.000 0.272 47 E C -0.472 175.836 176.600 -0.487 0.000 1.036 47 E CA -0.611 55.114 56.400 -1.126 0.000 0.864 47 E CB 0.863 29.987 29.700 -0.960 0.000 1.035 47 E HN 0.525 nan 8.360 nan 0.000 0.408 48 I N 0.732 121.072 120.570 -0.384 0.000 2.610 48 I HA 0.394 4.564 4.170 -0.000 0.000 0.289 48 I C -1.208 174.822 176.117 -0.144 0.000 1.163 48 I CA -0.952 60.227 61.300 -0.201 0.000 1.044 48 I CB 1.862 39.778 38.000 -0.141 0.000 1.251 48 I HN 0.448 nan 8.210 nan 0.000 0.424 49 Q N 4.131 123.869 119.800 -0.104 0.000 2.365 49 Q HA 0.409 4.749 4.340 -0.000 0.000 0.269 49 Q C -0.423 175.547 176.000 -0.049 0.000 1.061 49 Q CA -0.584 55.176 55.803 -0.072 0.000 0.816 49 Q CB 1.760 30.460 28.738 -0.063 0.000 1.325 49 Q HN 0.829 nan 8.270 nan 0.000 0.446 50 N N 1.774 120.453 118.700 -0.036 0.000 2.710 50 N HA -0.254 4.486 4.740 -0.000 0.000 0.249 50 N C 0.364 175.861 175.510 -0.022 0.000 1.059 50 N CA 1.469 54.505 53.050 -0.023 0.000 0.720 50 N CB -1.268 37.207 38.487 -0.020 0.000 0.983 50 N HN 0.990 nan 8.380 nan 0.000 0.544 51 G N -1.099 107.686 108.800 -0.025 0.000 2.148 51 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.254 51 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.254 51 G C -0.263 174.620 174.900 -0.027 0.000 0.981 51 G CA 0.650 45.737 45.100 -0.021 0.000 0.670 51 G HN 0.889 nan 8.290 nan 0.000 0.528 52 E N -0.529 119.648 120.200 -0.038 0.000 2.248 52 E HA 0.634 4.984 4.350 -0.000 0.000 0.267 52 E C -0.239 176.326 176.600 -0.059 0.000 0.877 52 E CA -1.250 55.126 56.400 -0.040 0.000 0.759 52 E CB 2.433 32.113 29.700 -0.034 0.000 1.182 52 E HN 0.178 nan 8.360 nan 0.000 0.418 53 V N 3.514 123.395 119.914 -0.056 0.000 2.485 53 V HA -0.020 4.100 4.120 -0.000 0.000 0.287 53 V C 1.106 177.156 176.094 -0.074 0.000 1.022 53 V CA 0.355 62.611 62.300 -0.072 0.000 1.067 53 V CB 0.725 32.517 31.823 -0.052 0.000 0.967 53 V HN 0.745 nan 8.190 nan 0.000 0.479 54 V N 2.505 122.357 119.914 -0.104 0.000 3.645 54 V HA 0.504 4.624 4.120 -0.000 0.000 0.275 54 V C 0.655 176.701 176.094 -0.080 0.000 1.356 54 V CA 0.198 62.446 62.300 -0.087 0.000 1.051 54 V CB -0.131 31.634 31.823 -0.097 0.000 0.828 54 V HN 0.814 nan 8.190 nan 0.000 0.441 55 R N -0.179 120.261 120.500 -0.100 0.000 2.687 55 R HA 0.554 4.894 4.340 -0.000 0.000 0.265 55 R C -1.480 174.790 176.300 -0.050 0.000 1.048 55 R CA -0.611 55.451 56.100 -0.062 0.000 0.884 55 R CB 2.082 32.348 30.300 -0.056 0.000 1.258 55 R HN 0.135 nan 8.270 nan 0.000 0.469 56 K N 1.975 122.375 120.400 -0.001 0.000 2.616 56 K HA 0.379 4.699 4.320 -0.000 0.000 0.241 56 K C -1.114 175.520 176.600 0.056 0.000 0.961 56 K CA -0.482 55.818 56.287 0.022 0.000 0.942 56 K CB 2.007 34.514 32.500 0.012 0.000 1.153 56 K HN 0.210 nan 8.250 nan 0.000 0.452 57 V N 0.896 120.873 119.914 0.105 0.000 2.630 57 V HA 0.327 4.447 4.120 -0.000 0.000 0.305 57 V C 1.222 177.367 176.094 0.085 0.000 1.046 57 V CA -0.564 61.801 62.300 0.109 0.000 0.934 57 V CB 1.694 33.618 31.823 0.170 0.000 1.003 57 V HN 0.934 nan 8.190 nan 0.000 0.451 58 G N 1.961 110.794 108.800 0.056 0.000 2.683 58 G HA2 0.264 4.224 3.960 -0.000 0.000 0.213 58 G HA3 0.264 4.224 3.960 -0.000 0.000 0.213 58 G C 0.375 175.295 174.900 0.034 0.000 1.142 58 G CA 0.805 45.929 45.100 0.041 0.000 0.793 58 G HN 0.978 nan 8.290 nan 0.000 0.534 59 S N -1.015 114.703 115.700 0.030 0.000 2.582 59 S HA 0.526 4.996 4.470 -0.000 0.000 0.287 59 S C -1.141 173.450 174.600 -0.016 0.000 1.146 59 S CA -0.566 57.638 58.200 0.006 0.000 0.941 59 S CB 1.399 64.599 63.200 0.001 0.000 1.115 59 S HN 0.841 nan 8.310 nan 0.000 0.458 60 V N -0.346 119.530 119.914 -0.063 0.000 2.962 60 V HA 0.919 5.039 4.120 -0.000 0.000 0.313 60 V C -0.693 175.314 176.094 -0.144 0.000 1.099 60 V CA -0.963 61.259 62.300 -0.130 0.000 0.971 60 V CB 1.751 33.397 31.823 -0.295 0.000 1.028 60 V HN 0.809 nan 8.190 nan 0.000 0.430 61 V N 4.378 124.215 119.914 -0.129 0.000 2.334 61 V HA 0.500 4.620 4.120 -0.000 0.000 0.281 61 V C -0.185 175.831 176.094 -0.130 0.000 1.016 61 V CA -0.171 62.069 62.300 -0.100 0.000 0.832 61 V CB 1.150 32.939 31.823 -0.056 0.000 0.999 61 V HN 0.747 nan 8.190 nan 0.000 0.439 62 I N 5.203 125.686 120.570 -0.146 0.000 2.359 62 I HA 0.474 4.644 4.170 -0.000 0.000 0.294 62 I C 0.615 176.692 176.117 -0.066 0.000 0.987 62 I CA -0.707 60.506 61.300 -0.145 0.000 1.225 62 I CB 1.177 39.054 38.000 -0.205 0.000 1.366 62 I HN 0.365 nan 8.210 nan 0.000 0.466 63 R N 3.975 124.447 120.500 -0.048 0.000 2.421 63 R HA 0.074 4.414 4.340 -0.000 0.000 0.305 63 R C 1.234 177.527 176.300 -0.010 0.000 1.039 63 R CA 0.121 56.207 56.100 -0.022 0.000 1.003 63 R CB 0.949 31.235 30.300 -0.024 0.000 0.959 63 R HN 0.965 nan 8.270 nan 0.000 0.427 64 G N 2.733 111.542 108.800 0.015 0.000 2.475 64 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.220 64 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.220 64 G C 1.082 175.991 174.900 0.014 0.000 1.125 64 G CA 0.550 45.668 45.100 0.029 0.000 0.755 64 G HN 0.670 nan 8.290 nan 0.000 0.565 65 D N 0.662 121.061 120.400 -0.001 0.000 2.228 65 D HA -0.139 4.501 4.640 -0.000 0.000 0.203 65 D C 2.296 178.592 176.300 -0.006 0.000 0.988 65 D CA 1.731 55.726 54.000 -0.008 0.000 0.864 65 D CB -0.059 40.727 40.800 -0.024 0.000 0.928 65 D HN 0.464 nan 8.370 nan 0.000 0.469 66 T N -2.217 112.332 114.554 -0.009 0.000 3.105 66 T HA 0.231 4.581 4.350 -0.000 0.000 0.253 66 T C 0.636 175.326 174.700 -0.018 0.000 1.047 66 T CA -0.448 61.645 62.100 -0.010 0.000 0.944 66 T CB 0.447 69.311 68.868 -0.007 0.000 1.016 66 T HN -0.200 nan 8.240 nan 0.000 0.544 67 V N 2.415 122.320 119.914 -0.015 0.000 2.432 67 V HA 0.232 4.352 4.120 -0.000 0.000 0.271 67 V C 1.356 177.437 176.094 -0.022 0.000 1.046 67 V CA -0.353 61.931 62.300 -0.026 0.000 0.945 67 V CB 1.339 33.158 31.823 -0.007 0.000 0.992 67 V HN 0.237 nan 8.190 nan 0.000 0.471 68 V N 5.240 125.111 119.914 -0.072 0.000 2.685 68 V HA 0.207 4.327 4.120 -0.000 0.000 0.244 68 V C 0.274 176.429 176.094 0.101 0.000 1.054 68 V CA 1.133 63.416 62.300 -0.028 0.000 1.076 68 V CB -0.272 31.494 31.823 -0.095 0.000 0.725 68 V HN 0.865 nan 8.190 nan 0.000 0.467 69 F N -2.759 117.199 119.950 0.012 0.000 2.799 69 F HA 0.721 5.248 4.527 -0.000 0.000 0.316 69 F C -1.686 174.118 175.800 0.007 0.000 1.155 69 F CA -1.795 56.208 58.000 0.005 0.000 0.916 69 F CB 1.125 40.127 39.000 0.003 0.000 1.294 69 F HN -0.365 nan 8.300 nan 0.000 0.447 70 V N 2.130 122.312 119.914 0.447 0.000 2.447 70 V HA 0.528 4.648 4.120 -0.000 0.000 0.292 70 V C -0.513 175.723 176.094 0.237 0.000 1.021 70 V CA -0.578 61.896 62.300 0.290 0.000 0.850 70 V CB 1.198 33.088 31.823 0.111 0.000 1.005 70 V HN 0.976 nan 8.190 nan 0.000 0.426 71 S N 7.220 123.081 115.700 0.269 0.000 2.411 71 S HA 0.388 4.858 4.470 -0.000 0.000 0.294 71 S C -1.829 172.817 174.600 0.076 0.000 1.115 71 S CA -1.403 56.858 58.200 0.102 0.000 1.071 71 S CB 0.957 64.212 63.200 0.091 0.000 0.967 71 S HN 0.635 nan 8.310 nan 0.000 0.488 72 P HA 0.137 nan 4.420 nan 0.000 0.235 72 P C 0.472 177.788 177.300 0.027 0.000 1.720 72 P CA -0.004 63.113 63.100 0.028 0.000 1.003 72 P CB -0.713 30.992 31.700 0.008 0.000 1.968 73 A N 0.000 122.844 122.820 0.040 0.000 0.000 73 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 73 A CA 0.000 52.057 52.037 0.034 0.000 0.000 73 A CB 0.000 19.027 19.000 0.045 0.000 0.000 73 A HN 0.000 nan 8.150 nan 0.000 0.000