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 1hwu_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKQVTAIIKP FKLDEVRESL AEVGVTGLTV TEVKGFXXXX XXXXXXXXXE DATA SEQUENCE YVVDFLPKVK IEVVVDDKVV EQAVDAIIKA ARTGKIGDGK IFVQEVEQVI DATA SEQUENCE RIRTGETGPD AV 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 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 K N 1.310 121.715 120.400 0.010 0.000 2.328 2 K HA 0.593 4.913 4.320 -0.000 0.000 0.246 2 K C -1.285 175.325 176.600 0.016 0.000 0.955 2 K CA -0.750 55.545 56.287 0.014 0.000 0.817 2 K CB 2.316 34.825 32.500 0.016 0.000 1.208 2 K HN 0.793 nan 8.250 nan 0.000 0.432 3 Q N 1.543 121.356 119.800 0.022 0.000 2.278 3 Q HA 0.349 4.689 4.340 -0.000 0.000 0.257 3 Q C -1.164 174.860 176.000 0.039 0.000 0.928 3 Q CA -0.613 55.206 55.803 0.026 0.000 0.932 3 Q CB 1.279 30.031 28.738 0.024 0.000 1.221 3 Q HN 0.292 nan 8.270 nan 0.000 0.434 4 V N 4.124 124.059 119.914 0.035 0.000 2.370 4 V HA 0.410 4.530 4.120 -0.000 0.000 0.283 4 V C -0.301 175.825 176.094 0.053 0.000 1.023 4 V CA -0.417 61.907 62.300 0.040 0.000 0.857 4 V CB 1.700 33.534 31.823 0.018 0.000 0.985 4 V HN 0.851 nan 8.190 nan 0.000 0.443 5 T N 4.348 118.960 114.554 0.097 0.000 2.824 5 T HA 0.766 5.116 4.350 -0.000 0.000 0.282 5 T C -0.259 174.499 174.700 0.098 0.000 0.993 5 T CA -0.358 61.819 62.100 0.128 0.000 0.967 5 T CB 1.664 70.676 68.868 0.240 0.000 0.960 5 T HN 0.898 nan 8.240 nan 0.000 0.441 6 A N 3.484 126.331 122.820 0.044 0.000 2.374 6 A HA 0.765 5.085 4.320 -0.000 0.000 0.305 6 A C -0.771 176.812 177.584 -0.002 0.000 1.053 6 A CA -0.738 51.285 52.037 -0.023 0.000 0.726 6 A CB 0.844 19.812 19.000 -0.054 0.000 1.229 6 A HN 0.732 nan 8.150 nan 0.000 0.431 7 I N 4.626 125.189 120.570 -0.012 0.000 2.337 7 I HA 0.329 4.499 4.170 -0.000 0.000 0.285 7 I C -0.018 176.062 176.117 -0.060 0.000 1.041 7 I CA 0.105 61.402 61.300 -0.005 0.000 1.199 7 I CB -0.135 37.898 38.000 0.055 0.000 1.370 7 I HN 0.693 nan 8.210 nan 0.000 0.470 8 I N 2.947 123.466 120.570 -0.085 0.000 3.237 8 I HA 0.603 4.772 4.170 -0.000 0.000 0.308 8 I C -0.057 175.949 176.117 -0.185 0.000 1.093 8 I CA -1.306 59.917 61.300 -0.130 0.000 1.001 8 I CB 1.322 39.242 38.000 -0.132 0.000 1.245 8 I HN 0.170 nan 8.210 nan 0.000 0.485 9 K N 1.887 122.111 120.400 -0.293 0.000 2.270 9 K HA 0.300 4.619 4.320 -0.000 0.000 0.276 9 K C -1.910 174.384 176.600 -0.511 0.000 1.023 9 K CA -1.096 54.915 56.287 -0.461 0.000 0.955 9 K CB 0.653 32.691 32.500 -0.770 0.000 0.975 9 K HN 0.338 nan 8.250 nan 0.000 0.471 10 P HA -0.205 nan 4.420 nan 0.000 0.216 10 P C 0.821 178.016 177.300 -0.175 0.000 1.153 10 P CA 1.328 64.302 63.100 -0.210 0.000 0.858 10 P CB 0.002 31.645 31.700 -0.095 0.000 0.789 11 F N -0.961 118.979 119.950 -0.016 0.000 2.365 11 F HA 0.039 4.566 4.527 -0.000 0.000 0.300 11 F C 1.348 177.141 175.800 -0.012 0.000 1.090 11 F CA 0.812 58.804 58.000 -0.013 0.000 1.408 11 F CB -1.496 37.497 39.000 -0.011 0.000 1.060 11 F HN -0.259 nan 8.300 nan 0.000 0.534 12 K N 1.468 121.785 120.400 -0.139 0.000 2.525 12 K HA 0.086 4.406 4.320 -0.000 0.000 0.192 12 K C 2.046 178.630 176.600 -0.027 0.000 1.029 12 K CA 0.132 56.405 56.287 -0.024 0.000 1.029 12 K CB -0.527 31.900 32.500 -0.123 0.000 0.814 12 K HN 0.456 nan 8.250 nan 0.000 0.503 13 L N 0.833 122.037 121.223 -0.032 0.000 2.027 13 L HA -0.188 4.151 4.340 -0.000 0.000 0.206 13 L C 1.479 178.346 176.870 -0.005 0.000 1.074 13 L CA 1.624 56.447 54.840 -0.028 0.000 0.745 13 L CB -0.160 41.882 42.059 -0.029 0.000 0.898 13 L HN 0.195 nan 8.230 nan 0.000 0.433 14 D N -0.128 120.280 120.400 0.013 0.000 2.116 14 D HA -0.285 4.355 4.640 -0.000 0.000 0.193 14 D C 1.897 178.205 176.300 0.013 0.000 0.998 14 D CA 1.589 55.597 54.000 0.015 0.000 0.836 14 D CB 0.092 40.906 40.800 0.023 0.000 0.951 14 D HN 0.437 nan 8.370 nan 0.000 0.449 15 E N 0.258 120.471 120.200 0.022 0.000 2.058 15 E HA -0.149 4.201 4.350 -0.000 0.000 0.194 15 E C 2.256 178.860 176.600 0.007 0.000 0.997 15 E CA 0.801 57.213 56.400 0.019 0.000 0.801 15 E CB 0.168 29.888 29.700 0.033 0.000 0.746 15 E HN -0.006 nan 8.360 nan 0.000 0.450 16 V N 1.092 121.005 119.914 -0.002 0.000 2.343 16 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 16 V C 2.473 178.562 176.094 -0.008 0.000 1.051 16 V CA 2.127 64.421 62.300 -0.011 0.000 1.036 16 V CB -0.619 31.190 31.823 -0.024 0.000 0.654 16 V HN 0.284 nan 8.190 nan 0.000 0.451 17 R N 0.742 121.238 120.500 -0.007 0.000 2.080 17 R HA -0.206 4.134 4.340 -0.000 0.000 0.236 17 R C 2.254 178.553 176.300 -0.002 0.000 1.137 17 R CA 2.172 58.269 56.100 -0.005 0.000 0.943 17 R CB -0.644 29.653 30.300 -0.004 0.000 0.846 17 R HN 0.448 nan 8.270 nan 0.000 0.431 18 E N 0.011 120.211 120.200 0.000 0.000 2.072 18 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 18 E C 1.902 178.502 176.600 0.000 0.000 0.985 18 E CA 1.475 57.876 56.400 0.001 0.000 0.801 18 E CB -0.201 29.501 29.700 0.004 0.000 0.750 18 E HN 0.425 nan 8.360 nan 0.000 0.452 19 S N -0.002 115.698 115.700 -0.000 0.000 2.368 19 S HA -0.110 4.359 4.470 -0.000 0.000 0.225 19 S C 1.950 176.548 174.600 -0.004 0.000 1.030 19 S CA 0.623 58.822 58.200 -0.002 0.000 0.999 19 S CB -0.047 63.152 63.200 -0.002 0.000 0.844 19 S HN 0.148 nan 8.310 nan 0.000 0.459 20 L N 1.720 122.941 121.223 -0.005 0.000 2.093 20 L HA 0.187 4.527 4.340 -0.000 0.000 0.208 20 L C 2.883 179.751 176.870 -0.003 0.000 1.085 20 L CA 1.667 56.504 54.840 -0.005 0.000 0.755 20 L CB -1.887 40.169 42.059 -0.006 0.000 0.904 20 L HN 0.453 nan 8.230 nan 0.000 0.435 21 A N -0.923 121.895 122.820 -0.003 0.000 1.933 21 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 21 A C 2.133 179.716 177.584 -0.001 0.000 1.175 21 A CA 1.242 53.278 52.037 -0.002 0.000 0.628 21 A CB -0.424 18.575 19.000 -0.001 0.000 0.814 21 A HN 0.471 nan 8.150 nan 0.000 0.444 22 E N -0.348 119.852 120.200 -0.001 0.000 2.409 22 E HA -0.079 4.270 4.350 -0.000 0.000 0.198 22 E C 1.062 177.661 176.600 -0.001 0.000 1.024 22 E CA 1.193 57.593 56.400 -0.001 0.000 0.861 22 E CB -0.094 29.606 29.700 -0.001 0.000 0.788 22 E HN 0.638 nan 8.360 nan 0.000 0.521 23 V N -3.930 115.983 119.914 -0.002 0.000 3.085 23 V HA 0.476 4.595 4.120 -0.000 0.000 0.345 23 V C 0.904 176.997 176.094 -0.002 0.000 1.397 23 V CA 0.155 62.454 62.300 -0.002 0.000 1.165 23 V CB 0.044 31.865 31.823 -0.003 0.000 1.153 23 V HN 0.157 nan 8.190 nan 0.000 0.495 24 G N 0.651 109.451 108.800 -0.001 0.000 2.168 24 G HA2 -0.200 3.759 3.960 -0.000 0.000 0.257 24 G HA3 -0.200 3.759 3.960 -0.000 0.000 0.257 24 G C 0.197 175.096 174.900 -0.001 0.000 0.997 24 G CA 0.613 45.712 45.100 -0.001 0.000 0.708 24 G HN 1.892 nan 8.290 nan 0.000 0.520 25 V N -0.431 119.482 119.914 -0.002 0.000 2.370 25 V HA 0.876 4.996 4.120 -0.000 0.000 0.283 25 V C 0.718 176.811 176.094 -0.002 0.000 1.023 25 V CA 0.930 63.229 62.300 -0.002 0.000 0.857 25 V CB 1.601 33.423 31.823 -0.002 0.000 0.985 25 V HN 0.957 nan 8.190 nan 0.000 0.443 26 T N 1.554 116.107 114.554 -0.001 0.000 3.041 26 T HA 0.324 4.674 4.350 -0.000 0.000 0.276 26 T C 0.909 175.608 174.700 -0.002 0.000 0.948 26 T CA 0.566 62.665 62.100 -0.002 0.000 0.885 26 T CB 0.039 68.906 68.868 -0.001 0.000 1.175 26 T HN 1.199 nan 8.240 nan 0.000 0.529 27 G N 2.505 111.304 108.800 -0.001 0.000 2.977 27 G HA2 0.553 4.513 3.960 -0.000 0.000 0.306 27 G HA3 0.553 4.513 3.960 -0.000 0.000 0.306 27 G C -0.554 174.345 174.900 -0.002 0.000 0.885 27 G CA -0.389 44.710 45.100 -0.002 0.000 1.649 27 G HN 0.258 nan 8.290 nan 0.000 0.514 28 L N 1.322 122.543 121.223 -0.003 0.000 2.350 28 L HA 0.463 4.803 4.340 -0.000 0.000 0.275 28 L C 0.842 177.709 176.870 -0.005 0.000 1.099 28 L CA 0.012 54.849 54.840 -0.004 0.000 0.808 28 L CB 1.665 43.720 42.059 -0.006 0.000 1.149 28 L HN 0.174 nan 8.230 nan 0.000 0.442 29 T N 2.114 116.666 114.554 -0.004 0.000 2.867 29 T HA 0.669 5.019 4.350 -0.000 0.000 0.282 29 T C -0.552 174.143 174.700 -0.008 0.000 1.000 29 T CA -0.434 61.663 62.100 -0.006 0.000 1.042 29 T CB 1.515 70.381 68.868 -0.004 0.000 0.973 29 T HN 0.234 nan 8.240 nan 0.000 0.465 30 V N 3.354 123.261 119.914 -0.012 0.000 2.531 30 V HA 0.502 4.622 4.120 -0.000 0.000 0.301 30 V C -0.044 176.038 176.094 -0.020 0.000 1.034 30 V CA -0.704 61.586 62.300 -0.017 0.000 0.865 30 V CB 2.094 33.906 31.823 -0.019 0.000 0.995 30 V HN 0.994 nan 8.190 nan 0.000 0.424 31 T N 3.836 118.376 114.554 -0.024 0.000 2.856 31 T HA 0.438 4.788 4.350 -0.000 0.000 0.283 31 T C -0.392 174.282 174.700 -0.043 0.000 1.008 31 T CA -0.588 61.494 62.100 -0.030 0.000 0.997 31 T CB 1.590 70.442 68.868 -0.027 0.000 0.992 31 T HN 0.675 nan 8.240 nan 0.000 0.454 32 E N 2.054 122.224 120.200 -0.050 0.000 2.105 32 E HA 0.430 4.780 4.350 -0.000 0.000 0.285 32 E C 0.072 176.618 176.600 -0.090 0.000 1.055 32 E CA -0.577 55.781 56.400 -0.070 0.000 0.843 32 E CB 0.758 30.418 29.700 -0.067 0.000 1.067 32 E HN 0.472 nan 8.360 nan 0.000 0.398 33 V N 0.405 120.254 119.914 -0.107 0.000 3.103 33 V HA 0.608 4.728 4.120 -0.000 0.000 0.318 33 V C -0.490 175.473 176.094 -0.219 0.000 1.114 33 V CA -1.024 61.194 62.300 -0.136 0.000 1.020 33 V CB 2.091 33.856 31.823 -0.096 0.000 1.085 33 V HN 0.358 nan 8.190 nan 0.000 0.446 34 K N 0.824 121.038 120.400 -0.309 0.000 2.328 34 K HA 0.797 5.116 4.320 -0.000 0.000 0.246 34 K C -0.255 176.094 176.600 -0.417 0.000 0.955 34 K CA -0.065 55.906 56.287 -0.526 0.000 0.817 34 K CB 2.273 34.124 32.500 -1.082 0.000 1.208 34 K HN 1.241 nan 8.250 nan 0.000 0.432 35 G N 1.050 109.636 108.800 -0.356 0.000 2.563 35 G HA2 0.604 4.564 3.960 -0.000 0.000 0.302 35 G HA3 0.604 4.564 3.960 -0.000 0.000 0.302 35 G C -0.940 173.927 174.900 -0.055 0.000 1.301 35 G CA -0.509 44.486 45.100 -0.175 0.000 0.965 35 G HN 0.216 nan 8.290 nan 0.000 0.480 51 Y N 1.290 121.578 120.300 -0.020 0.000 2.332 51 Y HA 0.548 5.098 4.550 -0.000 0.000 0.325 51 Y C -1.769 174.117 175.900 -0.024 0.000 1.054 51 Y CA -0.664 57.422 58.100 -0.023 0.000 1.119 51 Y CB 1.840 40.280 38.460 -0.033 0.000 1.168 51 Y HN -0.093 nan 8.280 nan 0.000 0.439 52 V N 7.085 126.844 119.914 -0.259 0.000 2.531 52 V HA 0.711 4.831 4.120 -0.000 0.000 0.301 52 V C -0.781 175.222 176.094 -0.151 0.000 1.034 52 V CA -0.728 61.504 62.300 -0.113 0.000 0.865 52 V CB 1.745 33.520 31.823 -0.080 0.000 0.995 52 V HN 0.628 nan 8.190 nan 0.000 0.424 53 V N 0.479 120.378 119.914 -0.024 0.000 3.001 53 V HA 0.698 4.818 4.120 -0.000 0.000 0.314 53 V C -0.498 175.658 176.094 0.104 0.000 1.099 53 V CA -0.991 61.324 62.300 0.026 0.000 0.989 53 V CB 2.173 34.067 31.823 0.120 0.000 1.040 53 V HN 0.688 nan 8.190 nan 0.000 0.434 54 D N 2.331 122.803 120.400 0.121 0.000 2.450 54 D HA 0.190 4.830 4.640 -0.000 0.000 0.247 54 D C -0.874 175.595 176.300 0.281 0.000 1.162 54 D CA 0.673 54.765 54.000 0.153 0.000 0.879 54 D CB 0.758 41.629 40.800 0.117 0.000 1.163 54 D HN 0.536 nan 8.370 nan 0.000 0.472 55 F N 3.708 123.688 119.950 0.049 0.000 2.293 55 F HA 0.314 4.841 4.527 -0.000 0.000 0.370 55 F C -0.556 175.225 175.800 -0.033 0.000 1.090 55 F CA -0.981 57.017 58.000 -0.003 0.000 1.133 55 F CB 0.104 39.101 39.000 -0.005 0.000 1.360 55 F HN 0.129 nan 8.300 nan 0.000 0.489 56 L N 7.216 128.412 121.223 -0.045 0.000 2.334 56 L HA 0.458 4.798 4.340 -0.000 0.000 0.277 56 L C -2.213 174.533 176.870 -0.207 0.000 1.075 56 L CA -1.992 52.797 54.840 -0.086 0.000 0.804 56 L CB 1.310 43.354 42.059 -0.025 0.000 1.174 56 L HN 0.387 nan 8.230 nan 0.000 0.438 57 P HA 0.328 nan 4.420 nan 0.000 0.287 57 P C -1.335 175.883 177.300 -0.138 0.000 1.294 57 P CA -0.477 62.522 63.100 -0.168 0.000 0.776 57 P CB 0.950 32.579 31.700 -0.118 0.000 0.889 58 K N 1.293 121.604 120.400 -0.149 0.000 2.352 58 K HA 0.693 5.013 4.320 -0.000 0.000 0.240 58 K C -0.951 175.583 176.600 -0.109 0.000 1.017 58 K CA -1.142 55.069 56.287 -0.126 0.000 0.851 58 K CB 1.871 34.306 32.500 -0.108 0.000 1.261 58 K HN 0.041 nan 8.250 nan 0.000 0.451 59 V N 1.761 121.613 119.914 -0.103 0.000 2.448 59 V HA 0.263 4.382 4.120 -0.000 0.000 0.295 59 V C -0.576 175.484 176.094 -0.057 0.000 1.025 59 V CA -0.784 61.469 62.300 -0.079 0.000 0.859 59 V CB 1.519 33.294 31.823 -0.080 0.000 0.988 59 V HN 0.566 nan 8.190 nan 0.000 0.431 60 K N 5.326 125.704 120.400 -0.038 0.000 2.227 60 K HA 0.621 4.941 4.320 -0.000 0.000 0.280 60 K C -1.163 175.431 176.600 -0.010 0.000 1.041 60 K CA -0.392 55.889 56.287 -0.011 0.000 0.905 60 K CB 0.812 33.310 32.500 -0.004 0.000 1.068 60 K HN 0.588 nan 8.250 nan 0.000 0.470 61 I N 3.478 124.047 120.570 -0.002 0.000 2.433 61 I HA 0.253 4.423 4.170 -0.000 0.000 0.292 61 I C -0.617 175.507 176.117 0.011 0.000 1.001 61 I CA -0.594 60.704 61.300 -0.004 0.000 1.119 61 I CB 2.056 40.047 38.000 -0.014 0.000 1.289 61 I HN 0.578 nan 8.210 nan 0.000 0.438 62 E N 5.464 125.669 120.200 0.010 0.000 2.246 62 E HA 0.621 4.971 4.350 -0.000 0.000 0.266 62 E C -1.467 175.139 176.600 0.010 0.000 0.880 62 E CA -0.701 55.709 56.400 0.017 0.000 0.762 62 E CB 2.905 32.614 29.700 0.015 0.000 1.180 62 E HN 0.390 nan 8.360 nan 0.000 0.416 63 V N -0.327 119.594 119.914 0.012 0.000 2.808 63 V HA 0.600 4.720 4.120 -0.000 0.000 0.308 63 V C -0.671 175.428 176.094 0.010 0.000 1.099 63 V CA -0.942 61.363 62.300 0.007 0.000 0.920 63 V CB 1.631 33.457 31.823 0.004 0.000 1.014 63 V HN 0.359 nan 8.190 nan 0.000 0.425 64 V N 5.087 125.005 119.914 0.007 0.000 2.394 64 V HA 0.812 4.932 4.120 -0.000 0.000 0.282 64 V C 0.200 176.297 176.094 0.005 0.000 1.031 64 V CA 0.005 62.310 62.300 0.007 0.000 0.881 64 V CB 1.344 33.170 31.823 0.006 0.000 0.982 64 V HN 1.249 nan 8.190 nan 0.000 0.451 65 V N 1.170 121.087 119.914 0.006 0.000 3.159 65 V HA 0.669 4.789 4.120 -0.000 0.000 0.308 65 V C -0.680 175.417 176.094 0.005 0.000 1.190 65 V CA -1.062 61.241 62.300 0.005 0.000 1.037 65 V CB 2.086 33.911 31.823 0.004 0.000 1.060 65 V HN 0.743 nan 8.190 nan 0.000 0.437 66 D N 1.159 121.561 120.400 0.003 0.000 2.382 66 D HA 0.206 4.846 4.640 -0.000 0.000 0.245 66 D C 0.723 177.025 176.300 0.004 0.000 1.120 66 D CA 0.162 54.164 54.000 0.003 0.000 0.890 66 D CB 1.340 42.141 40.800 0.002 0.000 1.201 66 D HN 0.683 nan 8.370 nan 0.000 0.433 67 D N 2.623 123.026 120.400 0.004 0.000 2.158 67 D HA -0.187 4.453 4.640 -0.000 0.000 0.197 67 D C 1.819 178.121 176.300 0.003 0.000 0.995 67 D CA 1.849 55.852 54.000 0.005 0.000 0.846 67 D CB -0.358 40.444 40.800 0.005 0.000 0.941 67 D HN 0.550 nan 8.370 nan 0.000 0.456 68 K N 0.687 121.089 120.400 0.003 0.000 2.504 68 K HA 0.110 4.430 4.320 -0.000 0.000 0.195 68 K C 1.919 178.519 176.600 0.001 0.000 1.036 68 K CA 0.984 57.272 56.287 0.002 0.000 0.984 68 K CB -0.705 31.796 32.500 0.001 0.000 0.788 68 K HN 0.285 nan 8.250 nan 0.000 0.488 69 V N -2.387 117.528 119.914 0.001 0.000 3.660 69 V HA 0.068 4.188 4.120 -0.000 0.000 0.276 69 V C 1.856 177.949 176.094 -0.000 0.000 1.317 69 V CA 0.620 62.920 62.300 0.000 0.000 1.097 69 V CB 0.155 31.978 31.823 0.000 0.000 0.863 69 V HN 0.142 nan 8.190 nan 0.000 0.438 70 V N 0.989 120.904 119.914 0.001 0.000 2.250 70 V HA -0.276 3.844 4.120 -0.000 0.000 0.250 70 V C 2.815 178.907 176.094 -0.003 0.000 1.060 70 V CA 2.790 65.091 62.300 0.001 0.000 1.030 70 V CB -0.837 30.989 31.823 0.004 0.000 0.643 70 V HN 0.596 nan 8.190 nan 0.000 0.445 71 E N 0.181 120.379 120.200 -0.003 0.000 2.085 71 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 71 E C 2.374 178.970 176.600 -0.007 0.000 0.994 71 E CA 1.779 58.175 56.400 -0.005 0.000 0.801 71 E CB -0.471 29.227 29.700 -0.004 0.000 0.743 71 E HN 0.874 nan 8.360 nan 0.000 0.453 72 Q N -0.218 119.579 119.800 -0.005 0.000 2.123 72 Q HA -0.023 4.317 4.340 -0.000 0.000 0.199 72 Q C 2.118 178.114 176.000 -0.008 0.000 0.966 72 Q CA 1.490 57.290 55.803 -0.006 0.000 0.845 72 Q CB -0.254 28.482 28.738 -0.004 0.000 0.907 72 Q HN 0.169 nan 8.270 nan 0.000 0.439 73 A N 1.524 124.340 122.820 -0.007 0.000 1.858 73 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 73 A C 2.407 179.982 177.584 -0.014 0.000 1.190 73 A CA 1.734 53.766 52.037 -0.009 0.000 0.617 73 A CB -1.016 17.981 19.000 -0.006 0.000 0.827 73 A HN 0.244 nan 8.150 nan 0.000 0.443 74 V N 0.542 120.447 119.914 -0.016 0.000 2.380 74 V HA -0.289 3.831 4.120 -0.000 0.000 0.251 74 V C 2.325 178.403 176.094 -0.026 0.000 1.063 74 V CA 2.616 64.900 62.300 -0.026 0.000 1.055 74 V CB -0.844 30.964 31.823 -0.025 0.000 0.657 74 V HN 0.709 nan 8.190 nan 0.000 0.455 75 D N -0.255 120.133 120.400 -0.019 0.000 2.117 75 D HA -0.084 4.556 4.640 -0.000 0.000 0.198 75 D C 2.138 178.429 176.300 -0.015 0.000 0.982 75 D CA 1.321 55.311 54.000 -0.016 0.000 0.828 75 D CB -0.134 40.659 40.800 -0.012 0.000 0.967 75 D HN 0.376 nan 8.370 nan 0.000 0.464 76 A N 0.067 122.878 122.820 -0.014 0.000 1.902 76 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 76 A C 2.350 179.925 177.584 -0.016 0.000 1.181 76 A CA 1.138 53.168 52.037 -0.012 0.000 0.623 76 A CB -0.762 18.232 19.000 -0.009 0.000 0.818 76 A HN 0.336 nan 8.150 nan 0.000 0.443 77 I N 0.052 120.609 120.570 -0.022 0.000 2.179 77 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 77 I C 2.268 178.367 176.117 -0.031 0.000 1.088 77 I CA 0.896 62.179 61.300 -0.029 0.000 1.357 77 I CB -0.298 37.678 38.000 -0.039 0.000 1.051 77 I HN 0.269 nan 8.210 nan 0.000 0.409 78 I N 1.085 121.635 120.570 -0.033 0.000 2.118 78 I HA -0.329 3.841 4.170 -0.000 0.000 0.241 78 I C 2.501 178.607 176.117 -0.019 0.000 1.070 78 I CA 1.884 63.165 61.300 -0.031 0.000 1.327 78 I CB -1.115 36.867 38.000 -0.030 0.000 1.034 78 I HN 0.286 nan 8.210 nan 0.000 0.405 79 K N 0.806 121.197 120.400 -0.014 0.000 2.059 79 K HA -0.203 4.117 4.320 -0.000 0.000 0.212 79 K C 2.079 178.678 176.600 -0.002 0.000 1.050 79 K CA 2.021 58.304 56.287 -0.007 0.000 0.927 79 K CB -0.269 32.228 32.500 -0.005 0.000 0.714 79 K HN 0.383 nan 8.250 nan 0.000 0.447 80 A N 0.407 123.225 122.820 -0.004 0.000 2.081 80 A HA 0.179 4.499 4.320 -0.000 0.000 0.214 80 A C 2.075 179.663 177.584 0.007 0.000 1.158 80 A CA 1.059 53.098 52.037 0.004 0.000 0.724 80 A CB -0.078 18.923 19.000 0.002 0.000 0.826 80 A HN 0.302 nan 8.150 nan 0.000 0.463 81 A N -0.658 122.156 122.820 -0.009 0.000 2.095 81 A HA 0.218 4.538 4.320 -0.000 0.000 0.212 81 A C 1.390 178.969 177.584 -0.008 0.000 1.162 81 A CA -0.049 51.975 52.037 -0.021 0.000 0.753 81 A CB -0.196 18.774 19.000 -0.049 0.000 0.840 81 A HN 0.396 nan 8.150 nan 0.000 0.468 82 R N 1.002 121.501 120.500 -0.002 0.000 2.449 82 R HA 0.181 4.521 4.340 -0.000 0.000 0.296 82 R C 0.988 177.305 176.300 0.029 0.000 1.047 82 R CA 1.023 57.125 56.100 0.005 0.000 1.018 82 R CB 0.421 30.720 30.300 -0.001 0.000 0.962 82 R HN 0.401 nan 8.270 nan 0.000 0.428 83 T N -0.022 114.556 114.554 0.040 0.000 2.955 83 T HA 0.241 4.591 4.350 -0.000 0.000 0.251 83 T C 1.234 175.957 174.700 0.039 0.000 1.002 83 T CA 0.445 62.580 62.100 0.058 0.000 0.970 83 T CB 0.725 69.656 68.868 0.103 0.000 1.091 83 T HN 0.728 nan 8.240 nan 0.000 0.495 84 G N 1.766 110.584 108.800 0.029 0.000 2.254 84 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.225 84 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.225 84 G C 0.060 174.975 174.900 0.025 0.000 1.003 84 G CA -0.123 44.990 45.100 0.022 0.000 0.622 84 G HN 0.621 nan 8.290 nan 0.000 0.507 85 K N 1.059 121.481 120.400 0.037 0.000 2.168 85 K HA 0.522 4.842 4.320 -0.000 0.000 0.258 85 K C 1.028 177.649 176.600 0.035 0.000 1.010 85 K CA -0.765 55.547 56.287 0.041 0.000 0.929 85 K CB 0.815 33.352 32.500 0.060 0.000 0.998 85 K HN 0.234 nan 8.250 nan 0.000 0.479 86 I N 0.858 121.448 120.570 0.034 0.000 2.692 86 I HA -0.033 4.136 4.170 -0.000 0.000 0.284 86 I C 1.353 177.487 176.117 0.029 0.000 1.159 86 I CA 1.150 62.467 61.300 0.029 0.000 1.423 86 I CB -0.029 37.990 38.000 0.032 0.000 1.380 86 I HN 0.926 nan 8.210 nan 0.000 0.580 87 G N 4.902 113.713 108.800 0.019 0.000 2.132 87 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.228 87 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.228 87 G C 0.558 175.449 174.900 -0.015 0.000 1.000 87 G CA 0.109 45.214 45.100 0.009 0.000 0.693 87 G HN 0.628 nan 8.290 nan 0.000 0.515 88 D N 0.417 120.808 120.400 -0.015 0.000 2.264 88 D HA 0.356 4.996 4.640 -0.000 0.000 0.208 88 D C 1.810 178.073 176.300 -0.063 0.000 0.966 88 D CA 2.489 56.467 54.000 -0.036 0.000 0.864 88 D CB -0.018 40.769 40.800 -0.021 0.000 0.933 88 D HN 1.726 nan 8.370 nan 0.000 0.499 89 G N -0.572 108.196 108.800 -0.055 0.000 2.434 89 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.671 89 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.671 89 G C -0.977 173.857 174.900 -0.109 0.000 1.280 89 G CA -0.779 44.278 45.100 -0.071 0.000 0.975 89 G HN 0.112 nan 8.290 nan 0.000 0.510 90 K N -0.965 119.331 120.400 -0.174 0.000 2.480 90 K HA 0.730 5.050 4.320 -0.000 0.000 0.258 90 K C -0.728 175.554 176.600 -0.529 0.000 0.990 90 K CA -0.919 55.155 56.287 -0.354 0.000 0.857 90 K CB 2.479 34.717 32.500 -0.438 0.000 1.384 90 K HN 0.484 nan 8.250 nan 0.000 0.446 91 I N 1.973 122.175 120.570 -0.614 0.000 2.465 91 I HA 0.441 4.611 4.170 -0.000 0.000 0.291 91 I C -1.028 174.678 176.117 -0.686 0.000 1.014 91 I CA -0.796 60.200 61.300 -0.507 0.000 1.093 91 I CB 1.006 38.867 38.000 -0.231 0.000 1.267 91 I HN 0.387 nan 8.210 nan 0.000 0.431 92 F N 4.498 124.442 119.950 -0.009 0.000 2.561 92 F HA 0.671 5.198 4.527 -0.000 0.000 0.321 92 F C -0.231 175.565 175.800 -0.006 0.000 1.065 92 F CA -1.094 56.902 58.000 -0.006 0.000 0.934 92 F CB 1.939 40.936 39.000 -0.006 0.000 1.215 92 F HN -0.050 nan 8.300 nan 0.000 0.471 93 V N 2.046 122.071 119.914 0.185 0.000 2.483 93 V HA 0.494 4.614 4.120 -0.000 0.000 0.297 93 V C -0.715 175.428 176.094 0.083 0.000 1.027 93 V CA -0.651 61.707 62.300 0.098 0.000 0.855 93 V CB 1.585 33.441 31.823 0.055 0.000 0.995 93 V HN 0.785 nan 8.190 nan 0.000 0.424 94 Q N 1.927 121.762 119.800 0.059 0.000 2.451 94 Q HA 0.529 4.869 4.340 -0.000 0.000 0.281 94 Q C -0.909 175.105 176.000 0.024 0.000 1.099 94 Q CA -0.836 54.989 55.803 0.036 0.000 0.806 94 Q CB 3.138 31.891 28.738 0.024 0.000 1.419 94 Q HN 0.782 nan 8.270 nan 0.000 0.427 95 E N 0.580 120.789 120.200 0.016 0.000 2.331 95 E HA 0.302 4.652 4.350 -0.000 0.000 0.272 95 E C -1.289 175.316 176.600 0.008 0.000 1.036 95 E CA -0.370 56.037 56.400 0.011 0.000 0.864 95 E CB 0.978 30.683 29.700 0.009 0.000 1.035 95 E HN 0.245 nan 8.360 nan 0.000 0.408 96 V N 5.320 125.238 119.914 0.007 0.000 2.347 96 V HA 0.083 4.203 4.120 -0.000 0.000 0.280 96 V C 0.675 176.771 176.094 0.003 0.000 1.021 96 V CA -0.330 61.973 62.300 0.005 0.000 0.847 96 V CB 1.230 33.056 31.823 0.005 0.000 0.990 96 V HN 0.839 nan 8.190 nan 0.000 0.444 97 E N 2.947 123.148 120.200 0.002 0.000 2.106 97 E HA -0.064 4.286 4.350 -0.000 0.000 0.192 97 E C 0.108 176.709 176.600 0.001 0.000 0.984 97 E CA 0.814 57.215 56.400 0.001 0.000 0.806 97 E CB 0.310 30.010 29.700 0.000 0.000 0.750 97 E HN 0.703 nan 8.360 nan 0.000 0.458 98 Q N -0.195 119.605 119.800 0.001 0.000 2.377 98 Q HA 0.446 4.786 4.340 -0.000 0.000 0.279 98 Q C -1.575 174.425 176.000 0.001 0.000 1.049 98 Q CA -0.511 55.292 55.803 0.001 0.000 0.825 98 Q CB 3.311 32.049 28.738 0.000 0.000 1.401 98 Q HN -0.124 nan 8.270 nan 0.000 0.404 99 V N 2.250 122.164 119.914 0.001 0.000 2.735 99 V HA 0.647 4.767 4.120 -0.000 0.000 0.310 99 V C -0.985 175.109 176.094 0.000 0.000 1.061 99 V CA -0.690 61.610 62.300 0.001 0.000 0.913 99 V CB 1.900 33.724 31.823 0.001 0.000 1.005 99 V HN 0.599 nan 8.190 nan 0.000 0.428 100 I N 3.230 123.800 120.570 0.000 0.000 2.512 100 I HA 0.490 4.660 4.170 -0.000 0.000 0.287 100 I C -0.189 175.928 176.117 -0.000 0.000 1.069 100 I CA -0.368 60.932 61.300 -0.000 0.000 1.056 100 I CB 1.960 39.960 38.000 -0.000 0.000 1.229 100 I HN 0.578 nan 8.210 nan 0.000 0.429 101 R N 5.730 126.230 120.500 -0.000 0.000 2.234 101 R HA 0.459 4.798 4.340 -0.000 0.000 0.324 101 R C 0.541 176.841 176.300 -0.001 0.000 1.054 101 R CA -0.146 55.954 56.100 -0.000 0.000 0.912 101 R CB 0.636 30.936 30.300 -0.000 0.000 1.030 101 R HN 0.735 nan 8.270 nan 0.000 0.455 102 I N 3.573 124.143 120.570 -0.001 0.000 2.315 102 I HA -0.226 3.944 4.170 -0.000 0.000 0.248 102 I C 2.454 178.571 176.117 -0.001 0.000 1.117 102 I CA 1.105 62.404 61.300 -0.001 0.000 1.404 102 I CB -0.200 37.799 38.000 -0.001 0.000 1.071 102 I HN 0.704 nan 8.210 nan 0.000 0.419 103 R N 0.641 121.141 120.500 -0.001 0.000 2.090 103 R HA -0.142 4.197 4.340 -0.000 0.000 0.228 103 R C 2.148 178.448 176.300 -0.000 0.000 1.110 103 R CA 2.022 58.121 56.100 -0.001 0.000 0.973 103 R CB -0.049 30.251 30.300 -0.001 0.000 0.869 103 R HN 0.458 nan 8.270 nan 0.000 0.440 104 T N -4.917 109.637 114.554 -0.000 0.000 2.971 104 T HA 0.226 4.575 4.350 -0.000 0.000 0.252 104 T C 1.273 175.973 174.700 -0.000 0.000 1.022 104 T CA 0.474 62.573 62.100 -0.000 0.000 0.980 104 T CB 0.838 69.706 68.868 -0.000 0.000 1.044 104 T HN 0.349 nan 8.240 nan 0.000 0.501 105 G N 1.637 110.437 108.800 -0.000 0.000 2.175 105 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.265 105 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.265 105 G C -0.150 174.750 174.900 -0.000 0.000 0.979 105 G CA 0.378 45.478 45.100 -0.000 0.000 0.663 105 G HN 0.698 nan 8.290 nan 0.000 0.533 106 E N 0.771 120.971 120.200 -0.000 0.000 2.418 106 E HA 0.448 4.798 4.350 -0.000 0.000 0.261 106 E C 0.986 177.586 176.600 0.000 0.000 1.070 106 E CA 1.013 57.413 56.400 0.000 0.000 0.931 106 E CB 0.480 30.180 29.700 0.000 0.000 0.954 106 E HN 0.531 nan 8.360 nan 0.000 0.439 107 T N -1.041 113.513 114.554 0.000 0.000 2.865 107 T HA 0.662 5.012 4.350 -0.000 0.000 0.294 107 T C 0.681 175.382 174.700 0.001 0.000 1.119 107 T CA -0.361 61.739 62.100 0.000 0.000 1.007 107 T CB 1.719 70.587 68.868 0.000 0.000 1.225 107 T HN 0.718 nan 8.240 nan 0.000 0.515 108 G N 1.892 110.693 108.800 0.001 0.000 2.596 108 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.295 108 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.295 108 G C -1.743 173.158 174.900 0.001 0.000 1.240 108 G CA 0.273 45.374 45.100 0.001 0.000 0.985 108 G HN 0.795 nan 8.290 nan 0.000 0.555 109 P HA 0.079 nan 4.420 nan 0.000 0.218 109 P C 1.242 178.543 177.300 0.001 0.000 1.149 109 P CA 1.649 64.750 63.100 0.001 0.000 0.817 109 P CB -0.087 31.614 31.700 0.001 0.000 0.785 110 D N -0.672 119.729 120.400 0.001 0.000 2.310 110 D HA -0.052 4.588 4.640 -0.000 0.000 0.212 110 D C 1.666 177.966 176.300 0.001 0.000 0.965 110 D CA 1.005 55.005 54.000 0.001 0.000 0.879 110 D CB -0.224 40.576 40.800 0.000 0.000 0.921 110 D HN 0.136 nan 8.370 nan 0.000 0.510 111 A N 0.445 123.265 122.820 0.001 0.000 2.275 111 A HA 0.167 4.487 4.320 -0.000 0.000 0.212 111 A C 1.228 178.812 177.584 0.001 0.000 1.201 111 A CA -0.024 52.013 52.037 0.001 0.000 0.843 111 A CB 0.014 19.014 19.000 0.001 0.000 0.873 111 A HN 0.107 nan 8.150 nan 0.000 0.492 112 V N 0.000 119.915 119.914 0.001 0.000 2.409 112 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 112 V CA 0.000 62.301 62.300 0.001 0.000 1.235 112 V CB 0.000 31.824 31.823 0.002 0.000 1.184 112 V HN 0.000 nan 8.190 nan 0.000 0.556