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 3oas_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 0.000 177.334 177.584 -0.416 0.000 1.274 1 A CA 0.000 51.722 52.037 -0.525 0.000 0.836 1 A CB 0.000 18.850 19.000 -0.249 0.000 0.831 2 A N 1.126 123.840 122.820 -0.178 0.000 2.425 2 A HA 0.569 4.889 4.320 -0.000 0.000 0.249 2 A C 0.581 178.267 177.584 0.170 0.000 1.084 2 A CA 0.486 52.514 52.037 -0.014 0.000 0.781 2 A CB 0.190 19.189 19.000 -0.002 0.000 1.019 2 A HN 0.532 nan 8.150 nan 0.000 0.490 3 K N 1.408 121.925 120.400 0.196 0.000 4.085 3 K HA 0.368 4.688 4.320 -0.000 0.000 0.195 3 K C -0.037 176.602 176.600 0.064 0.000 1.134 3 K CA -0.554 55.859 56.287 0.210 0.000 1.809 3 K CB -0.243 32.348 32.500 0.152 0.000 2.561 3 K HN 0.687 nan 8.250 nan 0.000 0.604 4 I N 4.153 124.727 120.570 0.007 0.000 3.298 4 I HA -0.238 3.932 4.170 -0.000 0.000 0.327 4 I C 0.977 177.097 176.117 0.005 0.000 1.247 4 I CA 0.270 61.562 61.300 -0.014 0.000 1.416 4 I CB -0.406 37.584 38.000 -0.017 0.000 1.360 4 I HN 0.338 nan 8.210 nan 0.000 0.507 5 R N 6.456 126.959 120.500 0.004 0.000 2.716 5 R HA 0.303 4.643 4.340 -0.000 0.000 0.202 5 R C 1.377 177.681 176.300 0.007 0.000 1.114 5 R CA -0.472 55.633 56.100 0.010 0.000 1.084 5 R CB -0.061 30.245 30.300 0.011 0.000 1.282 5 R HN 0.581 nan 8.270 nan 0.000 0.506 6 R N 0.713 121.217 120.500 0.007 0.000 2.062 6 R HA -0.031 4.309 4.340 -0.000 0.000 0.213 6 R C -0.382 175.923 176.300 0.009 0.000 1.214 6 R CA 0.688 56.791 56.100 0.006 0.000 0.951 6 R CB -0.539 29.765 30.300 0.005 0.000 0.804 6 R HN 0.391 nan 8.270 nan 0.000 0.473 7 D N 1.729 122.136 120.400 0.011 0.000 2.412 7 D HA 0.081 4.721 4.640 -0.000 0.000 0.257 7 D C -0.695 175.618 176.300 0.023 0.000 1.217 7 D CA 0.992 55.001 54.000 0.015 0.000 0.897 7 D CB 0.783 41.591 40.800 0.014 0.000 1.132 7 D HN 0.304 nan 8.370 nan 0.000 0.493 8 D N 2.211 122.628 120.400 0.029 0.000 2.145 8 D HA -0.076 4.564 4.640 -0.000 0.000 0.157 8 D C -1.059 175.271 176.300 0.051 0.000 1.106 8 D CA -0.465 53.561 54.000 0.043 0.000 0.890 8 D CB 0.802 41.621 40.800 0.032 0.000 3.058 8 D HN 0.035 nan 8.370 nan 0.000 0.495 9 E N 1.971 122.217 120.200 0.077 0.000 2.299 9 E HA 0.333 4.683 4.350 -0.000 0.000 0.272 9 E C 0.746 177.415 176.600 0.115 0.000 1.043 9 E CA -0.288 56.159 56.400 0.079 0.000 0.895 9 E CB 1.384 31.145 29.700 0.102 0.000 1.011 9 E HN 0.353 nan 8.360 nan 0.000 0.432 10 V N 0.298 120.245 119.914 0.055 0.000 2.994 10 V HA 0.385 4.505 4.120 -0.000 0.000 0.318 10 V C 1.026 177.115 176.094 -0.007 0.000 1.085 10 V CA -0.834 61.505 62.300 0.065 0.000 0.998 10 V CB 1.745 33.586 31.823 0.031 0.000 1.063 10 V HN 0.721 nan 8.190 nan 0.000 0.447 11 I N 0.677 121.259 120.570 0.021 0.000 3.030 11 I HA 0.200 4.370 4.170 -0.000 0.000 0.270 11 I C 0.257 176.344 176.117 -0.050 0.000 1.211 11 I CA 0.593 61.853 61.300 -0.066 0.000 1.479 11 I CB 0.687 38.722 38.000 0.058 0.000 1.105 11 I HN 0.660 nan 8.210 nan 0.000 0.447 12 V N 2.699 122.603 119.914 -0.016 0.000 4.190 12 V HA -0.224 3.896 4.120 -0.000 0.000 0.437 12 V C -0.838 175.250 176.094 -0.010 0.000 0.680 12 V CA 0.442 62.733 62.300 -0.016 0.000 1.799 12 V CB -1.769 30.037 31.823 -0.029 0.000 2.188 12 V HN 0.383 nan 8.190 nan 0.000 0.488 13 L N 3.424 124.647 121.223 -0.000 0.000 2.371 13 L HA 0.878 5.218 4.340 -0.000 0.000 0.262 13 L C 0.264 177.135 176.870 0.001 0.000 1.054 13 L CA 1.079 55.921 54.840 0.003 0.000 0.924 13 L CB 0.863 42.929 42.059 0.012 0.000 1.295 13 L HN 0.644 nan 8.230 nan 0.000 0.441 14 T N -0.166 114.386 114.554 -0.003 0.000 3.550 14 T HA 0.732 5.082 4.350 -0.000 0.000 0.186 14 T C 0.353 175.051 174.700 -0.003 0.000 0.864 14 T CA 0.662 62.760 62.100 -0.002 0.000 0.981 14 T CB 0.102 68.968 68.868 -0.004 0.000 1.099 14 T HN 0.799 nan 8.240 nan 0.000 0.308 15 G N 0.504 109.300 108.800 -0.006 0.000 2.428 15 G HA2 0.525 4.485 3.960 -0.000 0.000 0.304 15 G HA3 0.525 4.485 3.960 -0.000 0.000 0.304 15 G C -1.064 173.830 174.900 -0.008 0.000 1.303 15 G CA 0.437 45.534 45.100 -0.006 0.000 0.825 15 G HN 0.422 nan 8.290 nan 0.000 0.484 16 K N -0.967 119.428 120.400 -0.008 0.000 1.867 16 K HA -0.203 4.117 4.320 -0.000 0.000 0.140 16 K C 0.157 176.750 176.600 -0.013 0.000 1.408 16 K CA 1.973 58.254 56.287 -0.010 0.000 0.461 16 K CB -1.463 31.031 32.500 -0.010 0.000 0.594 16 K HN 0.769 nan 8.250 nan 0.000 0.888 17 D N 1.897 122.288 120.400 -0.016 0.000 2.542 17 D HA 0.044 4.684 4.640 -0.000 0.000 0.242 17 D C 1.222 177.508 176.300 -0.023 0.000 1.207 17 D CA 0.508 54.495 54.000 -0.020 0.000 1.172 17 D CB 0.377 41.164 40.800 -0.023 0.000 1.126 17 D HN 0.291 nan 8.370 nan 0.000 0.500 18 K N 1.132 121.520 120.400 -0.021 0.000 2.019 18 K HA 0.012 4.332 4.320 -0.000 0.000 0.209 18 K C 1.750 178.332 176.600 -0.030 0.000 1.032 18 K CA 0.436 56.711 56.287 -0.021 0.000 0.947 18 K CB 0.001 32.493 32.500 -0.014 0.000 0.757 18 K HN 0.357 nan 8.250 nan 0.000 0.444 19 G N 2.522 111.304 108.800 -0.030 0.000 3.375 19 G HA2 0.005 3.965 3.960 -0.000 0.000 0.247 19 G HA3 0.005 3.965 3.960 -0.000 0.000 0.247 19 G C -0.569 174.291 174.900 -0.066 0.000 1.343 19 G CA -0.057 45.019 45.100 -0.039 0.000 1.368 19 G HN 0.354 nan 8.290 nan 0.000 0.549 20 K N -0.777 119.577 120.400 -0.077 0.000 2.385 20 K HA 0.695 5.015 4.320 -0.000 0.000 0.248 20 K C 0.150 176.668 176.600 -0.136 0.000 0.955 20 K CA -1.111 55.114 56.287 -0.103 0.000 0.816 20 K CB 1.756 34.212 32.500 -0.073 0.000 1.250 20 K HN 0.117 nan 8.250 nan 0.000 0.434 21 R N 0.541 120.927 120.500 -0.189 0.000 2.700 21 R HA 0.871 5.211 4.340 -0.000 0.000 0.253 21 R C -0.370 175.859 176.300 -0.118 0.000 1.091 21 R CA -1.166 54.811 56.100 -0.206 0.000 1.104 21 R CB 1.262 31.327 30.300 -0.392 0.000 1.202 21 R HN 0.830 nan 8.270 nan 0.000 0.532 22 G N 0.021 108.772 108.800 -0.082 0.000 2.489 22 G HA2 0.191 4.151 3.960 -0.000 0.000 0.291 22 G HA3 0.191 4.151 3.960 -0.000 0.000 0.291 22 G C -1.315 173.573 174.900 -0.020 0.000 1.487 22 G CA -0.917 44.156 45.100 -0.045 0.000 0.795 22 G HN 0.247 nan 8.290 nan 0.000 0.513 23 K N -0.676 119.718 120.400 -0.011 0.000 2.187 23 K HA 0.387 4.707 4.320 -0.000 0.000 0.247 23 K C -0.070 176.529 176.600 -0.001 0.000 1.019 23 K CA -0.254 56.032 56.287 -0.000 0.000 0.893 23 K CB 1.419 33.919 32.500 -0.000 0.000 1.025 23 K HN 0.230 nan 8.250 nan 0.000 0.500 24 V N 3.043 122.959 119.914 0.003 0.000 2.311 24 V HA 0.049 4.169 4.120 -0.000 0.000 0.275 24 V C 1.119 177.213 176.094 0.000 0.000 1.022 24 V CA -0.293 62.008 62.300 0.002 0.000 0.830 24 V CB 1.242 33.068 31.823 0.005 0.000 1.012 24 V HN 0.681 nan 8.190 nan 0.000 0.452 25 K N 5.328 125.726 120.400 -0.003 0.000 2.062 25 K HA -0.015 4.305 4.320 -0.000 0.000 0.205 25 K C 0.500 177.098 176.600 -0.003 0.000 1.051 25 K CA 1.691 57.975 56.287 -0.003 0.000 0.941 25 K CB 0.133 32.629 32.500 -0.006 0.000 0.719 25 K HN 0.937 nan 8.250 nan 0.000 0.440 26 N N -2.822 115.876 118.700 -0.003 0.000 3.043 26 N HA 0.237 4.977 4.740 -0.000 0.000 0.243 26 N C -1.907 173.601 175.510 -0.002 0.000 1.347 26 N CA -0.911 52.138 53.050 -0.002 0.000 0.896 26 N CB 1.638 40.123 38.487 -0.003 0.000 1.501 26 N HN -0.152 nan 8.380 nan 0.000 0.504 27 V N 0.537 120.451 119.914 -0.001 0.000 2.815 27 V HA 0.747 4.867 4.120 -0.000 0.000 0.314 27 V C -1.126 174.967 176.094 -0.002 0.000 1.064 27 V CA -0.729 61.570 62.300 -0.001 0.000 0.952 27 V CB 1.431 33.254 31.823 0.000 0.000 1.020 27 V HN 0.708 nan 8.190 nan 0.000 0.439 28 L N 3.548 124.770 121.223 -0.002 0.000 2.309 28 L HA 0.580 4.920 4.340 -0.000 0.000 0.261 28 L C 0.586 177.454 176.870 -0.003 0.000 1.021 28 L CA -0.491 54.347 54.840 -0.003 0.000 0.823 28 L CB 2.329 44.386 42.059 -0.003 0.000 1.366 28 L HN 0.711 nan 8.230 nan 0.000 0.423 29 S N -2.535 113.162 115.700 -0.003 0.000 2.572 29 S HA 0.082 4.552 4.470 -0.000 0.000 0.228 29 S C 0.723 175.321 174.600 -0.004 0.000 0.963 29 S CA -0.340 57.858 58.200 -0.004 0.000 0.939 29 S CB 0.157 63.354 63.200 -0.005 0.000 0.804 29 S HN 0.516 nan 8.310 nan 0.000 0.480 30 S N 1.167 116.865 115.700 -0.003 0.000 2.634 30 S HA 0.469 4.939 4.470 -0.000 0.000 0.221 30 S C 1.504 176.103 174.600 -0.003 0.000 0.952 30 S CA 0.179 58.377 58.200 -0.003 0.000 0.930 30 S CB -0.067 63.131 63.200 -0.003 0.000 0.780 30 S HN 1.005 nan 8.310 nan 0.000 0.498 31 G N 1.704 110.502 108.800 -0.003 0.000 2.184 31 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.264 31 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.264 31 G C -0.084 174.815 174.900 -0.001 0.000 0.975 31 G CA 0.037 45.136 45.100 -0.002 0.000 0.642 31 G HN 0.351 nan 8.290 nan 0.000 0.536 32 K N 0.638 121.037 120.400 -0.002 0.000 2.159 32 K HA 0.694 5.014 4.320 -0.000 0.000 0.266 32 K C 0.940 177.538 176.600 -0.003 0.000 0.975 32 K CA -0.070 56.215 56.287 -0.003 0.000 0.865 32 K CB 2.198 34.697 32.500 -0.003 0.000 1.087 32 K HN 0.651 nan 8.250 nan 0.000 0.446 33 V N -0.438 119.474 119.914 -0.003 0.000 3.842 33 V HA 0.658 4.778 4.120 -0.000 0.000 0.281 33 V C 0.183 176.274 176.094 -0.004 0.000 1.228 33 V CA -0.770 61.529 62.300 -0.003 0.000 0.897 33 V CB 0.915 32.736 31.823 -0.003 0.000 1.257 33 V HN 0.645 nan 8.190 nan 0.000 0.451 34 I N -0.439 120.128 120.570 -0.005 0.000 2.731 34 I HA 0.405 4.575 4.170 -0.000 0.000 0.286 34 I C -0.608 175.505 176.117 -0.007 0.000 1.421 34 I CA -0.247 61.049 61.300 -0.007 0.000 1.071 34 I CB 2.015 40.011 38.000 -0.006 0.000 1.375 34 I HN 0.543 nan 8.210 nan 0.000 0.425 35 V N 3.667 123.575 119.914 -0.010 0.000 5.548 35 V HA 0.431 4.551 4.120 -0.000 0.000 0.276 35 V C -0.117 175.968 176.094 -0.014 0.000 1.512 35 V CA -0.574 61.719 62.300 -0.012 0.000 0.718 35 V CB 1.433 33.247 31.823 -0.016 0.000 1.393 35 V HN 0.721 nan 8.190 nan 0.000 0.415 36 E N 0.401 120.589 120.200 -0.020 0.000 2.437 36 E HA 0.469 4.819 4.350 -0.000 0.000 0.238 36 E C 0.080 176.666 176.600 -0.025 0.000 0.969 36 E CA 0.299 56.686 56.400 -0.021 0.000 0.759 36 E CB 0.478 30.165 29.700 -0.022 0.000 1.283 36 E HN 1.074 nan 8.360 nan 0.000 0.416 37 G N 4.332 113.119 108.800 -0.022 0.000 2.326 37 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.286 37 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.286 37 G C 0.175 175.061 174.900 -0.024 0.000 1.096 37 G CA 0.403 45.489 45.100 -0.023 0.000 1.003 37 G HN 0.562 nan 8.290 nan 0.000 0.503 38 I N -0.908 119.649 120.570 -0.022 0.000 4.244 38 I HA 0.189 4.359 4.170 -0.000 0.000 0.318 38 I C 1.904 178.011 176.117 -0.017 0.000 1.282 38 I CA 0.353 61.641 61.300 -0.021 0.000 1.276 38 I CB 0.028 38.016 38.000 -0.021 0.000 1.183 38 I HN 0.254 nan 8.210 nan 0.000 0.431 39 N N 0.966 119.656 118.700 -0.017 0.000 2.499 39 N HA 0.133 4.873 4.740 -0.000 0.000 0.182 39 N C 0.359 175.859 175.510 -0.017 0.000 1.034 39 N CA 0.135 53.176 53.050 -0.015 0.000 0.882 39 N CB 0.027 38.505 38.487 -0.014 0.000 1.125 39 N HN 0.079 nan 8.380 nan 0.000 0.436 40 L N 1.471 122.682 121.223 -0.020 0.000 3.184 40 L HA -0.120 4.220 4.340 -0.000 0.000 0.341 40 L C 0.573 177.428 176.870 -0.025 0.000 1.112 40 L CA -0.014 54.812 54.840 -0.023 0.000 0.842 40 L CB -1.401 40.644 42.059 -0.023 0.000 1.260 40 L HN -0.021 nan 8.230 nan 0.000 0.573 41 V N -0.203 119.692 119.914 -0.031 0.000 5.994 41 V HA 0.724 4.844 4.120 -0.000 0.000 0.290 41 V C -0.143 175.916 176.094 -0.059 0.000 1.597 41 V CA -0.534 61.745 62.300 -0.035 0.000 0.696 41 V CB 1.417 33.224 31.823 -0.026 0.000 1.436 41 V HN 0.859 nan 8.190 nan 0.000 0.409 42 K N 0.796 121.149 120.400 -0.078 0.000 2.652 42 K HA 0.467 4.787 4.320 -0.000 0.000 0.249 42 K C -1.539 174.933 176.600 -0.213 0.000 0.986 42 K CA -0.444 55.747 56.287 -0.160 0.000 0.867 42 K CB 1.735 34.128 32.500 -0.178 0.000 1.201 42 K HN 0.748 nan 8.250 nan 0.000 0.450 43 K N 3.525 123.795 120.400 -0.217 0.000 2.449 43 K HA 0.234 4.554 4.320 -0.000 0.000 0.257 43 K C -0.738 175.759 176.600 -0.172 0.000 0.989 43 K CA -0.656 55.544 56.287 -0.145 0.000 0.916 43 K CB 0.536 33.001 32.500 -0.060 0.000 1.136 43 K HN 0.637 nan 8.250 nan 0.000 0.439 44 H N 2.064 121.133 119.070 -0.002 0.000 2.933 44 H HA 0.035 4.591 4.556 -0.000 0.000 0.306 44 H C 0.027 175.354 175.328 -0.002 0.000 1.142 44 H CA -0.145 55.902 56.048 -0.002 0.000 1.193 44 H CB 0.002 29.763 29.762 -0.002 0.000 1.330 44 H HN 0.328 nan 8.280 nan 0.000 0.585 45 Q N 1.377 121.213 119.800 0.060 0.000 2.342 45 Q HA -0.065 4.275 4.340 -0.000 0.000 0.330 45 Q C 0.187 176.213 176.000 0.044 0.000 1.117 45 Q CA 0.837 56.664 55.803 0.042 0.000 1.010 45 Q CB 0.702 29.449 28.738 0.015 0.000 1.204 45 Q HN 0.545 nan 8.270 nan 0.000 0.400 46 K N 3.369 123.790 120.400 0.034 0.000 2.144 46 K HA 0.334 4.654 4.320 -0.000 0.000 0.270 46 K C -1.618 174.993 176.600 0.019 0.000 1.005 46 K CA -1.162 55.141 56.287 0.028 0.000 0.932 46 K CB 0.189 32.701 32.500 0.021 0.000 1.021 46 K HN 0.465 nan 8.250 nan 0.000 0.462 47 P HA 0.309 nan 4.420 nan 0.000 0.333 47 P C -1.081 176.224 177.300 0.009 0.000 1.315 47 P CA -0.551 62.556 63.100 0.011 0.000 0.746 47 P CB 0.597 32.304 31.700 0.011 0.000 1.575 48 V N -0.541 119.377 119.914 0.007 0.000 2.851 48 V HA 0.210 4.330 4.120 -0.000 0.000 0.290 48 V C -2.443 173.653 176.094 0.004 0.000 1.330 48 V CA -1.393 60.910 62.300 0.005 0.000 0.944 48 V CB 2.002 33.828 31.823 0.004 0.000 1.090 48 V HN 0.297 nan 8.190 nan 0.000 0.436 49 P HA 0.179 nan 4.420 nan 0.000 0.251 49 P C -0.063 177.239 177.300 0.002 0.000 1.251 49 P CA 0.886 63.988 63.100 0.003 0.000 0.763 49 P CB 0.021 31.723 31.700 0.002 0.000 1.067 50 A N 0.397 123.218 122.820 0.002 0.000 2.508 50 A HA 0.444 4.764 4.320 -0.000 0.000 0.336 50 A C 0.116 177.702 177.584 0.002 0.000 1.360 50 A CA -0.604 51.434 52.037 0.002 0.000 0.841 50 A CB -0.434 18.567 19.000 0.002 0.000 1.136 50 A HN 0.108 nan 8.150 nan 0.000 0.489 51 L N 0.851 122.075 121.223 0.002 0.000 3.550 51 L HA -0.213 4.127 4.340 -0.000 0.000 0.523 51 L C -0.372 176.499 176.870 0.002 0.000 1.312 51 L CA 0.725 55.566 54.840 0.002 0.000 0.864 51 L CB -1.147 40.913 42.059 0.001 0.000 1.592 51 L HN 0.923 nan 8.230 nan 0.000 0.859 52 N N 1.052 119.754 118.700 0.002 0.000 3.429 52 N HA 0.190 4.930 4.740 -0.000 0.000 0.221 52 N C -0.958 174.554 175.510 0.003 0.000 1.195 52 N CA -0.440 52.611 53.050 0.003 0.000 0.938 52 N CB 0.899 39.388 38.487 0.003 0.000 1.609 52 N HN 0.277 nan 8.380 nan 0.000 0.704 53 Q N 3.322 123.124 119.800 0.003 0.000 2.849 53 Q HA 0.337 4.677 4.340 -0.000 0.000 0.289 53 Q C -1.483 174.520 176.000 0.004 0.000 1.012 53 Q CA -1.424 54.381 55.803 0.004 0.000 0.899 53 Q CB 1.321 30.061 28.738 0.003 0.000 1.235 53 Q HN 0.570 nan 8.270 nan 0.000 0.457 54 P HA 0.055 nan 4.420 nan 0.000 0.212 54 P C 0.793 178.098 177.300 0.008 0.000 1.163 54 P CA 0.734 63.837 63.100 0.006 0.000 0.892 54 P CB 0.079 31.782 31.700 0.006 0.000 0.766 55 G N 0.268 109.075 108.800 0.012 0.000 2.321 55 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.287 55 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.287 55 G C 0.496 175.407 174.900 0.018 0.000 1.018 55 G CA 0.225 45.334 45.100 0.016 0.000 0.855 55 G HN 0.819 nan 8.290 nan 0.000 0.507 56 G N 0.056 108.866 108.800 0.016 0.000 3.003 56 G HA2 0.661 4.621 3.960 -0.000 0.000 0.293 56 G HA3 0.661 4.621 3.960 -0.000 0.000 0.293 56 G C 0.292 175.196 174.900 0.007 0.000 1.553 56 G CA -0.300 44.807 45.100 0.012 0.000 1.078 56 G HN 1.303 nan 8.290 nan 0.000 0.550 57 I N 0.487 121.067 120.570 0.016 0.000 2.872 57 I HA 0.334 4.504 4.170 -0.000 0.000 0.291 57 I C -0.136 175.946 176.117 -0.059 0.000 1.216 57 I CA -0.290 61.000 61.300 -0.017 0.000 1.424 57 I CB 0.646 38.638 38.000 -0.015 0.000 1.351 57 I HN 0.067 nan 8.210 nan 0.000 0.592 58 V N 5.235 125.099 119.914 -0.083 0.000 2.863 58 V HA 0.235 4.355 4.120 -0.000 0.000 0.307 58 V C 0.741 176.775 176.094 -0.100 0.000 1.061 58 V CA -0.329 61.927 62.300 -0.072 0.000 1.024 58 V CB 1.298 33.089 31.823 -0.054 0.000 1.049 58 V HN 0.949 nan 8.190 nan 0.000 0.471 59 E N 1.440 121.598 120.200 -0.070 0.000 3.254 59 E HA 0.174 4.524 4.350 -0.000 0.000 0.184 59 E C -0.526 176.046 176.600 -0.047 0.000 0.967 59 E CA -0.400 55.959 56.400 -0.068 0.000 1.311 59 E CB 0.473 30.139 29.700 -0.056 0.000 1.071 59 E HN 0.504 nan 8.360 nan 0.000 0.456 60 K N 1.162 121.536 120.400 -0.043 0.000 2.148 60 K HA 0.234 4.554 4.320 -0.000 0.000 0.239 60 K C 1.009 177.592 176.600 -0.029 0.000 1.018 60 K CA -0.434 55.835 56.287 -0.031 0.000 0.923 60 K CB 0.501 32.986 32.500 -0.026 0.000 1.117 60 K HN 0.173 nan 8.250 nan 0.000 0.477 61 E N -0.001 120.185 120.200 -0.023 0.000 3.136 61 E HA 0.431 4.781 4.350 -0.000 0.000 0.271 61 E C -0.103 176.486 176.600 -0.018 0.000 1.454 61 E CA -0.599 55.789 56.400 -0.020 0.000 1.194 61 E CB 0.290 29.980 29.700 -0.017 0.000 1.175 61 E HN 0.473 nan 8.360 nan 0.000 0.726 62 A N -0.609 122.202 122.820 -0.015 0.000 4.642 62 A HA 0.683 5.003 4.320 -0.000 0.000 0.248 62 A C -1.415 176.163 177.584 -0.011 0.000 0.987 62 A CA -0.118 51.912 52.037 -0.013 0.000 0.622 62 A CB 0.338 19.330 19.000 -0.013 0.000 1.769 62 A HN 0.796 nan 8.150 nan 0.000 0.864 63 A N -0.567 122.248 122.820 -0.009 0.000 2.354 63 A HA 0.825 5.145 4.320 -0.000 0.000 0.321 63 A C -0.783 176.797 177.584 -0.007 0.000 1.125 63 A CA -0.150 51.882 52.037 -0.008 0.000 0.799 63 A CB 1.105 20.101 19.000 -0.006 0.000 1.293 63 A HN 1.743 nan 8.150 nan 0.000 0.452 64 I N 1.257 121.823 120.570 -0.007 0.000 2.707 64 I HA 0.153 4.323 4.170 -0.000 0.000 0.264 64 I C -1.115 174.999 176.117 -0.005 0.000 1.469 64 I CA -0.015 61.282 61.300 -0.006 0.000 0.914 64 I CB 0.159 38.154 38.000 -0.008 0.000 1.419 64 I HN 0.829 nan 8.210 nan 0.000 0.527 65 Q N 2.481 122.279 119.800 -0.004 0.000 3.197 65 Q HA -0.160 4.180 4.340 -0.000 0.000 0.029 65 Q C 0.278 176.277 176.000 -0.002 0.000 1.689 65 Q CA 1.103 56.904 55.803 -0.003 0.000 0.256 65 Q CB -0.088 28.649 28.738 -0.002 0.000 0.583 65 Q HN 0.622 nan 8.270 nan 0.000 0.322 66 V N 2.078 121.991 119.914 -0.001 0.000 2.788 66 V HA -0.161 3.959 4.120 -0.000 0.000 0.251 66 V C 2.204 178.298 176.094 -0.000 0.000 1.068 66 V CA 2.332 64.632 62.300 -0.001 0.000 1.090 66 V CB 0.440 32.263 31.823 0.001 0.000 0.710 66 V HN 0.871 nan 8.190 nan 0.000 0.467 67 S N 1.701 117.402 115.700 0.001 0.000 2.378 67 S HA -0.263 4.207 4.470 -0.000 0.000 0.221 67 S C 1.307 175.908 174.600 0.001 0.000 1.037 67 S CA 2.383 60.584 58.200 0.002 0.000 1.069 67 S CB -0.741 62.460 63.200 0.002 0.000 1.006 67 S HN 0.734 nan 8.310 nan 0.000 0.423 68 N N 0.488 119.188 118.700 0.000 0.000 2.878 68 N HA 0.306 5.046 4.740 -0.000 0.000 0.282 68 N C -1.473 174.037 175.510 -0.000 0.000 1.284 68 N CA -0.044 53.006 53.050 0.000 0.000 1.053 68 N CB 0.652 39.139 38.487 0.000 0.000 1.382 68 N HN 0.126 nan 8.380 nan 0.000 0.529 69 V N 0.493 120.407 119.914 -0.001 0.000 2.623 69 V HA 0.749 4.869 4.120 -0.000 0.000 0.304 69 V C -0.609 175.483 176.094 -0.003 0.000 1.054 69 V CA -0.949 61.350 62.300 -0.001 0.000 0.882 69 V CB 1.638 33.459 31.823 -0.003 0.000 1.002 69 V HN 0.214 nan 8.190 nan 0.000 0.424 70 A N 5.818 128.641 122.820 0.005 0.000 2.374 70 A HA 0.905 5.225 4.320 -0.000 0.000 0.317 70 A C -0.423 177.175 177.584 0.023 0.000 1.094 70 A CA -0.744 51.293 52.037 0.001 0.000 0.765 70 A CB 1.229 20.236 19.000 0.011 0.000 1.268 70 A HN 0.958 nan 8.150 nan 0.000 0.438 71 I N -0.417 120.146 120.570 -0.012 0.000 2.441 71 I HA 0.446 4.616 4.170 -0.000 0.000 0.287 71 I C -0.317 175.872 176.117 0.121 0.000 1.049 71 I CA -0.274 61.039 61.300 0.022 0.000 1.381 71 I CB 0.529 38.482 38.000 -0.079 0.000 1.409 71 I HN 0.603 nan 8.210 nan 0.000 0.523 72 F N 6.391 126.351 119.950 0.017 0.000 2.459 72 F HA 0.125 4.652 4.527 -0.000 0.000 0.346 72 F C 1.128 177.003 175.800 0.125 0.000 1.128 72 F CA 0.031 58.064 58.000 0.055 0.000 1.268 72 F CB 0.815 39.838 39.000 0.038 0.000 1.161 72 F HN 0.795 nan 8.300 nan 0.000 0.583 73 N N 3.091 121.577 118.700 -0.356 0.000 2.239 73 N HA 0.214 4.954 4.740 -0.000 0.000 0.208 73 N C 0.674 175.987 175.510 -0.329 0.000 1.200 73 N CA 0.459 53.443 53.050 -0.110 0.000 0.895 73 N CB 0.649 39.269 38.487 0.221 0.000 1.085 73 N HN 0.756 nan 8.380 nan 0.000 0.500 74 A N 0.279 122.668 122.820 -0.719 0.000 3.292 74 A HA -0.332 3.988 4.320 -0.000 0.000 0.241 74 A C 2.066 179.500 177.584 -0.250 0.000 0.569 74 A CA 2.217 53.989 52.037 -0.441 0.000 1.149 74 A CB -2.351 16.544 19.000 -0.175 0.000 1.321 74 A HN 1.096 nan 8.150 nan 0.000 0.679 75 A N -1.282 121.406 122.820 -0.221 0.000 2.070 75 A HA 0.180 4.500 4.320 -0.000 0.000 0.220 75 A C 2.102 179.606 177.584 -0.133 0.000 1.159 75 A CA 2.794 54.732 52.037 -0.165 0.000 0.656 75 A CB -0.768 18.113 19.000 -0.198 0.000 0.800 75 A HN 1.943 nan 8.150 nan 0.000 0.453 76 T N -6.498 107.965 114.554 -0.151 0.000 2.975 76 T HA 0.421 4.771 4.350 -0.000 0.000 0.261 76 T C 1.285 175.927 174.700 -0.097 0.000 0.984 76 T CA 1.062 63.105 62.100 -0.095 0.000 0.911 76 T CB 0.123 68.956 68.868 -0.057 0.000 1.127 76 T HN 1.691 nan 8.240 nan 0.000 0.514 77 G N 1.793 110.469 108.800 -0.207 0.000 2.198 77 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.260 77 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.260 77 G C -0.097 174.815 174.900 0.020 0.000 1.025 77 G CA 0.795 45.810 45.100 -0.142 0.000 0.769 77 G HN 0.757 nan 8.290 nan 0.000 0.507 78 K N -1.244 119.113 120.400 -0.071 0.000 2.092 78 K HA 0.888 5.208 4.320 -0.000 0.000 0.252 78 K C -0.236 176.430 176.600 0.110 0.000 0.988 78 K CA -0.430 55.912 56.287 0.092 0.000 0.837 78 K CB 1.220 33.751 32.500 0.052 0.000 1.493 78 K HN 0.786 nan 8.250 nan 0.000 0.449 79 A N 1.169 124.055 122.820 0.109 0.000 2.401 79 A HA 0.735 5.055 4.320 -0.000 0.000 0.310 79 A C -1.597 176.015 177.584 0.046 0.000 1.075 79 A CA -0.359 51.735 52.037 0.094 0.000 0.746 79 A CB 0.984 20.047 19.000 0.105 0.000 1.277 79 A HN 0.767 nan 8.150 nan 0.000 0.425 80 D N 0.082 120.488 120.400 0.010 0.000 2.992 80 D HA 0.426 5.066 4.640 -0.000 0.000 0.349 80 D C -0.165 176.090 176.300 -0.074 0.000 1.393 80 D CA -0.648 53.347 54.000 -0.009 0.000 0.887 80 D CB 0.112 40.930 40.800 0.031 0.000 1.447 80 D HN 0.336 nan 8.370 nan 0.000 0.524 81 R N -0.676 119.783 120.500 -0.069 0.000 1.664 81 R HA 0.793 5.133 4.340 -0.000 0.000 0.112 81 R C 0.962 177.131 176.300 -0.220 0.000 0.720 81 R CA 0.510 56.547 56.100 -0.105 0.000 1.864 81 R CB -0.653 29.623 30.300 -0.041 0.000 1.040 81 R HN 0.499 nan 8.270 nan 0.000 0.700 82 V N -5.938 113.858 119.914 -0.197 0.000 6.263 82 V HA 0.774 4.894 4.120 -0.000 0.000 0.072 82 V C 0.014 175.947 176.094 -0.268 0.000 0.947 82 V CA -0.279 61.825 62.300 -0.326 0.000 1.160 82 V CB -0.262 31.255 31.823 -0.509 0.000 2.241 82 V HN 1.020 nan 8.190 nan 0.000 0.442 83 G N 0.199 108.655 108.800 -0.573 0.000 2.742 83 G HA2 0.279 4.239 3.960 -0.000 0.000 0.686 83 G HA3 0.279 4.239 3.960 -0.000 0.000 0.686 83 G C -1.439 172.867 174.900 -0.989 0.000 1.220 83 G CA -0.403 44.397 45.100 -0.500 0.000 0.783 83 G HN 1.138 nan 8.290 nan 0.000 0.646 84 F N 2.605 122.360 119.950 -0.325 0.000 2.402 84 F HA 0.911 5.438 4.527 -0.000 0.000 0.355 84 F C 0.690 176.355 175.800 -0.223 0.000 1.123 84 F CA -0.813 57.008 58.000 -0.299 0.000 1.021 84 F CB 2.163 41.083 39.000 -0.133 0.000 1.160 84 F HN 0.513 nan 8.300 nan 0.000 0.451 85 R N 3.859 124.286 120.500 -0.121 0.000 2.979 85 R HA 0.317 4.657 4.340 -0.000 0.000 0.245 85 R C -1.849 174.608 176.300 0.262 0.000 1.104 85 R CA -0.890 55.290 56.100 0.134 0.000 1.056 85 R CB 1.048 31.543 30.300 0.325 0.000 1.265 85 R HN 0.745 nan 8.270 nan 0.000 0.470 86 F N 1.910 121.909 119.950 0.080 0.000 2.589 86 F HA 0.395 4.922 4.527 -0.000 0.000 0.185 86 F C 0.092 175.937 175.800 0.075 0.000 1.459 86 F CA 0.114 58.162 58.000 0.080 0.000 1.115 86 F CB 0.905 39.935 39.000 0.051 0.000 1.969 86 F HN 0.516 nan 8.300 nan 0.000 0.171 87 E N -0.426 119.388 120.200 -0.642 0.000 2.422 87 E HA 0.197 4.547 4.350 -0.000 0.000 0.146 87 E C -0.714 175.618 176.600 -0.447 0.000 0.861 87 E CA 0.273 56.348 56.400 -0.541 0.000 1.354 87 E CB 0.035 29.387 29.700 -0.581 0.000 1.294 87 E HN 0.482 nan 8.360 nan 0.000 0.586 88 D N -0.770 119.445 120.400 -0.310 0.000 2.485 88 D HA 0.221 4.861 4.640 -0.000 0.000 0.068 88 D C 1.477 177.912 176.300 0.225 0.000 1.457 88 D CA 1.062 55.052 54.000 -0.015 0.000 1.133 88 D CB -0.439 40.333 40.800 -0.046 0.000 2.781 88 D HN 0.069 nan 8.370 nan 0.000 0.220 89 G N 1.205 110.223 108.800 0.363 0.000 2.844 89 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.211 89 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.211 89 G C 0.617 175.641 174.900 0.206 0.000 1.368 89 G CA 1.093 46.340 45.100 0.245 0.000 0.815 89 G HN 0.367 nan 8.290 nan 0.000 0.649 90 K N -0.597 119.895 120.400 0.153 0.000 2.362 90 K HA 0.374 4.694 4.320 -0.000 0.000 0.245 90 K C 1.275 177.973 176.600 0.164 0.000 1.040 90 K CA -0.386 55.939 56.287 0.063 0.000 0.961 90 K CB 0.881 33.329 32.500 -0.086 0.000 1.252 90 K HN 0.065 nan 8.250 nan 0.000 0.503 91 K N 0.346 120.812 120.400 0.110 0.000 2.335 91 K HA 0.042 4.362 4.320 -0.000 0.000 0.195 91 K C 0.126 176.782 176.600 0.094 0.000 1.058 91 K CA 0.413 56.797 56.287 0.162 0.000 0.988 91 K CB 0.097 32.688 32.500 0.152 0.000 0.880 91 K HN 0.557 nan 8.250 nan 0.000 0.513 92 V N 0.153 120.069 119.914 0.004 0.000 3.902 92 V HA -0.336 3.784 4.120 -0.000 0.000 0.552 92 V C -1.173 174.773 176.094 -0.247 0.000 0.753 92 V CA 0.328 62.557 62.300 -0.120 0.000 2.128 92 V CB -0.372 31.305 31.823 -0.242 0.000 2.493 92 V HN 0.403 nan 8.190 nan 0.000 0.525 93 R N 1.305 121.622 120.500 -0.304 0.000 2.564 93 R HA 0.725 5.065 4.340 -0.000 0.000 0.284 93 R C -0.683 175.509 176.300 -0.180 0.000 1.031 93 R CA 0.061 55.861 56.100 -0.500 0.000 0.904 93 R CB 1.748 31.738 30.300 -0.517 0.000 1.199 93 R HN 0.899 nan 8.270 nan 0.000 0.443 94 F N 0.847 120.814 119.950 0.028 0.000 2.334 94 F HA 0.457 4.984 4.527 -0.000 0.000 0.343 94 F C -0.625 175.302 175.800 0.211 0.000 1.136 94 F CA -1.415 56.674 58.000 0.147 0.000 1.237 94 F CB 0.251 39.293 39.000 0.070 0.000 1.525 94 F HN 0.312 nan 8.300 nan 0.000 0.528 95 F N 1.588 121.598 119.950 0.100 0.000 1.957 95 F HA -0.232 4.295 4.527 -0.000 0.000 0.219 95 F C 1.127 176.975 175.800 0.080 0.000 1.027 95 F CA -0.032 57.997 58.000 0.048 0.000 0.655 95 F CB -0.984 38.018 39.000 0.003 0.000 0.551 95 F HN 0.516 nan 8.300 nan 0.000 0.662 96 K N 1.672 122.202 120.400 0.216 0.000 1.938 96 K HA -0.111 4.209 4.320 -0.000 0.000 0.213 96 K C 1.023 177.679 176.600 0.092 0.000 1.110 96 K CA 0.888 57.267 56.287 0.153 0.000 1.453 96 K CB -0.532 32.024 32.500 0.093 0.000 0.862 96 K HN 0.863 nan 8.250 nan 0.000 0.328 97 S N -1.045 114.698 115.700 0.071 0.000 6.930 97 S HA -0.168 4.302 4.470 -0.000 0.000 0.064 97 S C 0.418 175.016 174.600 -0.003 0.000 1.367 97 S CA -0.019 58.197 58.200 0.025 0.000 1.206 97 S CB -0.502 62.723 63.200 0.043 0.000 1.475 97 S HN 0.534 nan 8.310 nan 0.000 0.532 98 N N 1.224 119.938 118.700 0.023 0.000 2.636 98 N HA 0.790 5.530 4.740 -0.000 0.000 0.268 98 N C -0.858 174.648 175.510 -0.006 0.000 1.372 98 N CA -0.068 52.969 53.050 -0.023 0.000 0.852 98 N CB 0.466 38.918 38.487 -0.058 0.000 1.335 98 N HN 0.404 nan 8.380 nan 0.000 0.386 99 S N -1.646 114.020 115.700 -0.057 0.000 2.546 99 S HA 0.197 4.667 4.470 -0.000 0.000 0.303 99 S C -1.466 173.030 174.600 -0.173 0.000 1.067 99 S CA -0.595 57.588 58.200 -0.029 0.000 0.944 99 S CB 0.769 63.995 63.200 0.043 0.000 1.155 99 S HN 0.612 nan 8.310 nan 0.000 0.449 100 E N 0.428 120.424 120.200 -0.339 0.000 2.715 100 E HA 0.105 4.455 4.350 -0.000 0.000 0.224 100 E C -0.592 175.877 176.600 -0.217 0.000 0.962 100 E CA -0.341 55.833 56.400 -0.377 0.000 1.145 100 E CB 0.720 30.009 29.700 -0.686 0.000 1.083 100 E HN 0.573 nan 8.360 nan 0.000 0.506 101 T N 2.284 116.791 114.554 -0.078 0.000 2.367 101 T HA -0.046 4.304 4.350 -0.000 0.000 0.207 101 T C -0.166 174.513 174.700 -0.034 0.000 1.065 101 T CA 0.988 63.096 62.100 0.013 0.000 1.252 101 T CB -0.234 68.632 68.868 -0.003 0.000 1.023 101 T HN 0.144 nan 8.240 nan 0.000 0.462 102 I N 0.000 120.571 120.570 0.002 0.000 2.984 102 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 102 I CA 0.000 61.288 61.300 -0.021 0.000 1.566 102 I CB 0.000 37.982 38.000 -0.031 0.000 1.214 102 I HN 0.000 nan 8.210 nan 0.000 0.494