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 3ngk_1_A DATA FIRST_RESID 4 DATA SEQUENCE EALGMVETKG LTAAIEAADA MVKSANVMLV GYEKIGSGLV TVIVRGDVGA DATA SEQUENCE VKAATDAGAA AARNVGEVKA VHVIPRPHTD VEKILPKGI 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.595 176.600 -0.009 0.000 1.382 4 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 4 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 5 A N 1.095 123.908 122.820 -0.012 0.000 2.425 5 A HA 0.485 4.805 4.320 0.000 0.000 0.242 5 A C -0.545 177.031 177.584 -0.014 0.000 1.077 5 A CA -0.264 51.763 52.037 -0.017 0.000 0.781 5 A CB 0.394 19.379 19.000 -0.025 0.000 1.020 5 A HN 0.481 nan 8.150 nan 0.000 0.494 6 L N 1.321 122.533 121.223 -0.019 0.000 2.362 6 L HA 0.748 5.088 4.340 0.000 0.000 0.275 6 L C 0.193 177.050 176.870 -0.022 0.000 0.998 6 L CA 0.173 55.008 54.840 -0.008 0.000 0.820 6 L CB 1.689 43.755 42.059 0.011 0.000 1.270 6 L HN 0.776 nan 8.230 nan 0.000 0.415 7 G N 5.176 113.972 108.800 -0.006 0.000 2.513 7 G HA2 0.688 4.648 3.960 0.000 0.000 0.317 7 G HA3 0.688 4.648 3.960 0.000 0.000 0.317 7 G C -1.281 173.632 174.900 0.021 0.000 1.277 7 G CA -0.605 44.490 45.100 -0.007 0.000 0.955 7 G HN 0.531 nan 8.290 nan 0.000 0.484 8 M N 1.846 121.468 119.600 0.035 0.000 2.267 8 M HA 0.388 4.868 4.480 0.000 0.000 0.289 8 M C -1.126 175.206 176.300 0.055 0.000 1.043 8 M CA -0.741 54.593 55.300 0.057 0.000 0.928 8 M CB 2.954 35.605 32.600 0.084 0.000 1.613 8 M HN 0.190 nan 8.290 nan 0.000 0.450 9 V N 2.081 122.022 119.914 0.046 0.000 2.443 9 V HA 0.403 4.524 4.120 0.000 0.000 0.293 9 V C -0.744 175.371 176.094 0.035 0.000 1.021 9 V CA -0.571 61.751 62.300 0.037 0.000 0.848 9 V CB 1.871 33.708 31.823 0.025 0.000 0.998 9 V HN 0.838 nan 8.190 nan 0.000 0.424 10 E N 3.314 123.533 120.200 0.032 0.000 2.158 10 E HA 0.675 5.025 4.350 0.000 0.000 0.271 10 E C -0.454 176.155 176.600 0.015 0.000 0.911 10 E CA -0.358 56.059 56.400 0.027 0.000 0.767 10 E CB 1.616 31.333 29.700 0.029 0.000 1.120 10 E HN 0.844 nan 8.360 nan 0.000 0.405 11 T N 1.002 115.561 114.554 0.008 0.000 2.916 11 T HA 0.402 4.752 4.350 0.000 0.000 0.292 11 T C -0.479 174.219 174.700 -0.003 0.000 1.055 11 T CA -1.083 61.016 62.100 -0.002 0.000 1.009 11 T CB 1.513 70.373 68.868 -0.014 0.000 1.118 11 T HN 0.332 nan 8.240 nan 0.000 0.497 12 K N 1.069 121.466 120.400 -0.006 0.000 2.266 12 K HA 0.551 4.871 4.320 0.000 0.000 0.274 12 K C 0.014 176.606 176.600 -0.014 0.000 1.090 12 K CA 0.021 56.305 56.287 -0.006 0.000 0.925 12 K CB -0.293 32.205 32.500 -0.003 0.000 1.225 12 K HN 1.243 nan 8.250 nan 0.000 0.458 13 G N 2.810 111.598 108.800 -0.019 0.000 2.697 13 G HA2 -0.156 3.804 3.960 0.000 0.000 0.684 13 G HA3 -0.156 3.804 3.960 0.000 0.000 0.684 13 G C -0.397 174.470 174.900 -0.056 0.000 1.274 13 G CA -0.681 44.401 45.100 -0.030 0.000 0.806 13 G HN 0.516 nan 8.290 nan 0.000 0.644 14 L N 1.534 122.712 121.223 -0.074 0.000 2.179 14 L HA 0.169 4.509 4.340 0.000 0.000 0.208 14 L C 2.774 179.565 176.870 -0.131 0.000 1.096 14 L CA 3.121 57.878 54.840 -0.138 0.000 0.779 14 L CB -0.595 41.375 42.059 -0.149 0.000 0.922 14 L HN 0.770 nan 8.230 nan 0.000 0.443 15 T N -0.156 114.348 114.554 -0.083 0.000 2.708 15 T HA -0.160 4.190 4.350 0.000 0.000 0.266 15 T C 1.915 176.578 174.700 -0.061 0.000 1.037 15 T CA 1.387 63.447 62.100 -0.067 0.000 1.146 15 T CB -0.513 68.329 68.868 -0.043 0.000 0.865 15 T HN 0.486 nan 8.240 nan 0.000 0.435 16 A N 1.359 124.148 122.820 -0.051 0.000 1.972 16 A HA 0.164 4.484 4.320 0.000 0.000 0.219 16 A C 2.611 180.166 177.584 -0.048 0.000 1.169 16 A CA 1.801 53.814 52.037 -0.040 0.000 0.635 16 A CB -1.022 17.960 19.000 -0.029 0.000 0.810 16 A HN 0.511 nan 8.150 nan 0.000 0.446 17 A N 0.237 123.013 122.820 -0.074 0.000 1.855 17 A HA -0.055 4.265 4.320 0.000 0.000 0.215 17 A C 1.983 179.511 177.584 -0.093 0.000 1.191 17 A CA 1.558 53.542 52.037 -0.088 0.000 0.613 17 A CB -0.520 18.393 19.000 -0.145 0.000 0.829 17 A HN 0.391 nan 8.150 nan 0.000 0.442 18 I N 0.206 120.702 120.570 -0.123 0.000 2.264 18 I HA -0.236 3.935 4.170 0.000 0.000 0.248 18 I C 2.422 178.510 176.117 -0.049 0.000 1.111 18 I CA 2.122 63.365 61.300 -0.095 0.000 1.382 18 I CB -1.347 36.594 38.000 -0.097 0.000 1.060 18 I HN 0.529 nan 8.210 nan 0.000 0.418 19 E N 1.499 121.673 120.200 -0.043 0.000 2.072 19 E HA -0.150 4.200 4.350 0.000 0.000 0.191 19 E C 2.222 178.812 176.600 -0.017 0.000 0.985 19 E CA 1.697 58.082 56.400 -0.025 0.000 0.801 19 E CB -0.169 29.517 29.700 -0.023 0.000 0.750 19 E HN 0.372 nan 8.360 nan 0.000 0.452 20 A N 1.018 123.827 122.820 -0.019 0.000 1.877 20 A HA -0.068 4.252 4.320 0.000 0.000 0.216 20 A C 2.483 180.066 177.584 -0.002 0.000 1.186 20 A CA 2.257 54.289 52.037 -0.008 0.000 0.620 20 A CB -1.206 17.791 19.000 -0.006 0.000 0.822 20 A HN 0.422 nan 8.150 nan 0.000 0.443 21 A N 0.030 122.848 122.820 -0.003 0.000 1.851 21 A HA -0.249 4.071 4.320 0.000 0.000 0.216 21 A C 1.891 179.480 177.584 0.009 0.000 1.195 21 A CA 2.350 54.394 52.037 0.011 0.000 0.622 21 A CB -0.917 18.093 19.000 0.016 0.000 0.831 21 A HN 0.534 nan 8.150 nan 0.000 0.444 22 D N -0.363 120.037 120.400 0.001 0.000 2.092 22 D HA -0.089 4.551 4.640 0.000 0.000 0.193 22 D C 2.034 178.335 176.300 0.002 0.000 0.994 22 D CA 1.974 55.975 54.000 0.002 0.000 0.828 22 D CB -0.284 40.515 40.800 -0.003 0.000 0.963 22 D HN 0.350 nan 8.370 nan 0.000 0.450 23 A N -0.291 122.528 122.820 -0.000 0.000 1.972 23 A HA -0.140 4.180 4.320 0.000 0.000 0.219 23 A C 2.362 179.948 177.584 0.002 0.000 1.169 23 A CA 1.419 53.456 52.037 0.000 0.000 0.635 23 A CB -0.580 18.419 19.000 -0.002 0.000 0.810 23 A HN 0.336 nan 8.150 nan 0.000 0.446 24 M N -0.346 119.257 119.600 0.004 0.000 2.064 24 M HA -0.144 4.336 4.480 0.000 0.000 0.260 24 M C 2.240 178.543 176.300 0.006 0.000 1.073 24 M CA 2.069 57.373 55.300 0.006 0.000 1.124 24 M CB -0.364 32.242 32.600 0.010 0.000 1.326 24 M HN 0.432 nan 8.290 nan 0.000 0.410 25 V N -2.041 117.878 119.914 0.008 0.000 2.515 25 V HA -0.199 3.921 4.120 0.000 0.000 0.250 25 V C 1.828 177.925 176.094 0.005 0.000 1.058 25 V CA 1.618 63.922 62.300 0.008 0.000 1.064 25 V CB -1.054 30.776 31.823 0.011 0.000 0.675 25 V HN 0.411 nan 8.190 nan 0.000 0.461 26 K N 0.684 121.086 120.400 0.004 0.000 2.217 26 K HA 0.009 4.329 4.320 0.000 0.000 0.202 26 K C 2.409 179.010 176.600 0.002 0.000 1.051 26 K CA 1.401 57.689 56.287 0.003 0.000 0.952 26 K CB -0.141 32.360 32.500 0.002 0.000 0.736 26 K HN 0.525 nan 8.250 nan 0.000 0.453 27 S N 0.281 115.982 115.700 0.001 0.000 2.388 27 S HA 0.084 4.554 4.470 0.000 0.000 0.223 27 S C 0.626 175.226 174.600 -0.000 0.000 1.034 27 S CA 0.541 58.742 58.200 0.000 0.000 0.963 27 S CB 0.315 63.516 63.200 0.000 0.000 0.827 27 S HN 0.366 nan 8.310 nan 0.000 0.481 28 A N 1.165 123.985 122.820 0.000 0.000 2.552 28 A HA 0.679 4.999 4.320 0.000 0.000 0.288 28 A C -0.737 176.847 177.584 0.000 0.000 1.193 28 A CA -0.687 51.350 52.037 -0.001 0.000 0.713 28 A CB 0.489 19.488 19.000 -0.002 0.000 1.305 28 A HN 0.102 nan 8.150 nan 0.000 0.424 29 N N 0.511 119.210 118.700 -0.001 0.000 3.303 29 N HA 0.321 5.061 4.740 0.000 0.000 0.304 29 N C -0.497 175.013 175.510 -0.000 0.000 1.302 29 N CA 0.209 53.259 53.050 -0.000 0.000 1.213 29 N CB -0.392 38.094 38.487 -0.001 0.000 1.481 29 N HN 0.796 nan 8.380 nan 0.000 0.546 30 V N 0.087 120.002 119.914 0.001 0.000 2.667 30 V HA 0.647 4.767 4.120 0.000 0.000 0.308 30 V C 0.221 176.318 176.094 0.005 0.000 1.048 30 V CA -1.242 61.059 62.300 0.002 0.000 0.928 30 V CB 1.519 33.344 31.823 0.002 0.000 1.004 30 V HN 0.339 nan 8.190 nan 0.000 0.444 31 M N 4.177 123.781 119.600 0.006 0.000 2.209 31 M HA 0.667 5.147 4.480 0.000 0.000 0.355 31 M C -0.785 175.523 176.300 0.013 0.000 1.171 31 M CA -0.518 54.787 55.300 0.008 0.000 1.069 31 M CB 1.465 34.068 32.600 0.006 0.000 1.622 31 M HN 0.670 nan 8.290 nan 0.000 0.459 32 L N 5.639 126.872 121.223 0.018 0.000 2.385 32 L HA 0.220 4.560 4.340 0.000 0.000 0.281 32 L C 0.309 177.193 176.870 0.024 0.000 1.106 32 L CA 0.308 55.164 54.840 0.027 0.000 0.856 32 L CB 1.031 43.112 42.059 0.036 0.000 1.186 32 L HN 0.886 nan 8.230 nan 0.000 0.453 33 V N 4.882 124.809 119.914 0.023 0.000 2.667 33 V HA 0.320 4.440 4.120 0.000 0.000 0.252 33 V C 1.338 177.435 176.094 0.006 0.000 1.065 33 V CA 1.157 63.465 62.300 0.012 0.000 1.083 33 V CB -1.280 30.549 31.823 0.011 0.000 0.692 33 V HN 1.114 nan 8.190 nan 0.000 0.468 34 G N -0.679 108.140 108.800 0.032 0.000 2.316 34 G HA2 0.045 4.005 3.960 0.000 0.000 0.349 34 G HA3 0.045 4.005 3.960 0.000 0.000 0.349 34 G C -1.195 173.764 174.900 0.098 0.000 1.274 34 G CA -0.355 44.764 45.100 0.031 0.000 1.018 34 G HN 0.586 nan 8.290 nan 0.000 0.486 35 Y N -0.913 119.390 120.300 0.006 0.000 2.499 35 Y HA 0.895 5.444 4.550 -0.001 0.000 0.347 35 Y C -0.457 175.447 175.900 0.007 0.000 0.987 35 Y CA -1.350 56.754 58.100 0.007 0.000 1.044 35 Y CB 2.040 40.504 38.460 0.006 0.000 1.245 35 Y HN 0.502 nan 8.280 nan 0.000 0.461 36 E N 2.812 123.097 120.200 0.141 0.000 2.212 36 E HA 0.319 4.669 4.350 0.000 0.000 0.268 36 E C -1.490 175.191 176.600 0.135 0.000 0.902 36 E CA -0.962 55.478 56.400 0.067 0.000 0.779 36 E CB 2.330 32.050 29.700 0.034 0.000 1.172 36 E HN 0.821 nan 8.360 nan 0.000 0.409 37 K N 1.913 122.375 120.400 0.105 0.000 2.413 37 K HA 0.486 4.806 4.320 0.000 0.000 0.257 37 K C 0.660 177.292 176.600 0.053 0.000 0.946 37 K CA -0.542 55.805 56.287 0.099 0.000 0.823 37 K CB 0.996 33.575 32.500 0.131 0.000 1.109 37 K HN 0.466 nan 8.250 nan 0.000 0.427 38 I N -0.838 119.758 120.570 0.042 0.000 3.914 38 I HA 0.345 4.516 4.170 0.000 0.000 0.333 38 I C 0.366 176.497 176.117 0.023 0.000 1.449 38 I CA -0.305 61.011 61.300 0.027 0.000 1.135 38 I CB -0.177 37.836 38.000 0.022 0.000 1.073 38 I HN 0.969 nan 8.210 nan 0.000 0.401 39 G N 1.357 110.173 108.800 0.027 0.000 2.796 39 G HA2 -0.234 3.726 3.960 0.000 0.000 0.571 39 G HA3 -0.234 3.726 3.960 0.000 0.000 0.571 39 G C 0.212 175.123 174.900 0.018 0.000 1.370 39 G CA 0.045 45.158 45.100 0.021 0.000 0.856 39 G HN 0.995 nan 8.290 nan 0.000 0.538 40 S N -1.874 113.834 115.700 0.013 0.000 3.380 40 S HA 0.124 4.594 4.470 0.000 0.000 0.300 40 S C 2.682 177.288 174.600 0.009 0.000 1.255 40 S CA 1.967 60.173 58.200 0.010 0.000 0.963 40 S CB -1.353 61.852 63.200 0.008 0.000 1.106 40 S HN 3.177 nan 8.310 nan 0.000 0.629 41 G N -0.575 108.232 108.800 0.012 0.000 2.162 41 G HA2 -0.276 3.684 3.960 0.000 0.000 0.260 41 G HA3 -0.276 3.684 3.960 0.000 0.000 0.260 41 G C -0.047 174.859 174.900 0.010 0.000 0.976 41 G CA 0.364 45.469 45.100 0.009 0.000 0.655 41 G HN 0.996 nan 8.290 nan 0.000 0.533 42 L N 0.813 122.046 121.223 0.017 0.000 2.313 42 L HA 0.573 4.913 4.340 0.000 0.000 0.282 42 L C 0.159 177.051 176.870 0.035 0.000 1.092 42 L CA -0.712 54.140 54.840 0.020 0.000 0.831 42 L CB 1.524 43.594 42.059 0.020 0.000 1.159 42 L HN -0.039 nan 8.230 nan 0.000 0.442 43 V N 2.290 122.224 119.914 0.032 0.000 2.531 43 V HA 0.391 4.511 4.120 0.000 0.000 0.301 43 V C -0.118 176.012 176.094 0.059 0.000 1.034 43 V CA -0.513 61.822 62.300 0.058 0.000 0.865 43 V CB 2.134 33.964 31.823 0.011 0.000 0.995 43 V HN 0.718 nan 8.190 nan 0.000 0.424 44 T N 4.097 118.708 114.554 0.094 0.000 2.770 44 T HA 0.521 4.871 4.350 0.000 0.000 0.283 44 T C -0.248 174.520 174.700 0.112 0.000 0.988 44 T CA -0.382 61.767 62.100 0.081 0.000 0.957 44 T CB 1.519 70.426 68.868 0.066 0.000 0.930 44 T HN 0.349 nan 8.240 nan 0.000 0.443 45 V N 5.365 125.332 119.914 0.088 0.000 2.465 45 V HA 0.460 4.580 4.120 0.000 0.000 0.279 45 V C 0.085 176.222 176.094 0.072 0.000 1.045 45 V CA -0.630 61.729 62.300 0.098 0.000 0.938 45 V CB 0.827 32.690 31.823 0.066 0.000 0.986 45 V HN 0.773 nan 8.190 nan 0.000 0.467 46 I N 5.687 126.299 120.570 0.070 0.000 2.433 46 I HA 0.677 4.847 4.170 0.000 0.000 0.292 46 I C -0.450 175.689 176.117 0.037 0.000 1.001 46 I CA -0.830 60.498 61.300 0.047 0.000 1.119 46 I CB 2.034 40.059 38.000 0.040 0.000 1.289 46 I HN 0.516 nan 8.210 nan 0.000 0.438 47 V N 3.202 123.132 119.914 0.026 0.000 3.007 47 V HA 0.736 4.856 4.120 0.000 0.000 0.311 47 V C -0.838 175.262 176.094 0.010 0.000 1.120 47 V CA -0.813 61.498 62.300 0.018 0.000 0.980 47 V CB 2.336 34.168 31.823 0.015 0.000 1.033 47 V HN 0.652 nan 8.190 nan 0.000 0.429 48 R N 1.294 121.798 120.500 0.007 0.000 2.750 48 R HA 0.960 5.300 4.340 0.000 0.000 0.281 48 R C 0.088 176.387 176.300 -0.001 0.000 0.972 48 R CA 0.009 56.110 56.100 0.002 0.000 0.912 48 R CB 1.701 32.003 30.300 0.002 0.000 1.187 48 R HN 1.590 nan 8.270 nan 0.000 0.464 49 G N 0.544 109.341 108.800 -0.004 0.000 2.317 49 G HA2 0.117 4.077 3.960 0.000 0.000 0.293 49 G HA3 0.117 4.077 3.960 0.000 0.000 0.293 49 G C -1.734 173.160 174.900 -0.009 0.000 1.287 49 G CA -0.798 44.299 45.100 -0.005 0.000 0.850 49 G HN 0.609 nan 8.290 nan 0.000 0.515 50 D N -0.794 119.601 120.400 -0.009 0.000 2.382 50 D HA 0.313 4.953 4.640 0.000 0.000 0.240 50 D C 1.540 177.832 176.300 -0.014 0.000 1.146 50 D CA 0.092 54.086 54.000 -0.010 0.000 0.897 50 D CB 1.936 42.731 40.800 -0.009 0.000 1.197 50 D HN 0.762 nan 8.370 nan 0.000 0.432 51 V N 2.893 122.797 119.914 -0.016 0.000 2.324 51 V HA -0.173 3.947 4.120 0.000 0.000 0.250 51 V C 1.977 178.059 176.094 -0.020 0.000 1.060 51 V CA 2.686 64.972 62.300 -0.022 0.000 1.042 51 V CB -1.008 30.802 31.823 -0.022 0.000 0.650 51 V HN 0.816 nan 8.190 nan 0.000 0.450 52 G N -1.038 107.753 108.800 -0.015 0.000 2.418 52 G HA2 -0.205 3.755 3.960 0.000 0.000 0.217 52 G HA3 -0.205 3.755 3.960 0.000 0.000 0.217 52 G C 1.774 176.667 174.900 -0.012 0.000 1.158 52 G CA 1.099 46.191 45.100 -0.012 0.000 0.771 52 G HN 0.806 nan 8.290 nan 0.000 0.545 53 A N 0.120 122.934 122.820 -0.010 0.000 1.873 53 A HA 0.085 4.405 4.320 0.000 0.000 0.215 53 A C 2.604 180.182 177.584 -0.010 0.000 1.186 53 A CA 1.836 53.868 52.037 -0.008 0.000 0.616 53 A CB -0.744 18.252 19.000 -0.007 0.000 0.823 53 A HN 0.257 nan 8.150 nan 0.000 0.442 54 V N 0.529 120.435 119.914 -0.014 0.000 2.407 54 V HA -0.255 3.865 4.120 0.000 0.000 0.248 54 V C 2.602 178.683 176.094 -0.021 0.000 1.055 54 V CA 2.486 64.776 62.300 -0.017 0.000 1.049 54 V CB -0.657 31.151 31.823 -0.024 0.000 0.662 54 V HN 0.677 nan 8.190 nan 0.000 0.455 55 K N 1.391 121.777 120.400 -0.024 0.000 2.026 55 K HA -0.094 4.226 4.320 0.000 0.000 0.208 55 K C 2.040 178.631 176.600 -0.015 0.000 1.048 55 K CA 1.957 58.229 56.287 -0.025 0.000 0.929 55 K CB -0.779 31.706 32.500 -0.025 0.000 0.713 55 K HN 0.356 nan 8.250 nan 0.000 0.439 56 A N 0.567 123.380 122.820 -0.011 0.000 1.898 56 A HA 0.019 4.339 4.320 0.000 0.000 0.216 56 A C 2.400 179.981 177.584 -0.005 0.000 1.181 56 A CA 1.968 54.001 52.037 -0.007 0.000 0.620 56 A CB -1.109 17.888 19.000 -0.006 0.000 0.819 56 A HN 0.446 nan 8.150 nan 0.000 0.442 57 A N -0.052 122.765 122.820 -0.005 0.000 1.883 57 A HA -0.144 4.176 4.320 0.000 0.000 0.217 57 A C 2.480 180.063 177.584 -0.000 0.000 1.186 57 A CA 2.767 54.803 52.037 -0.002 0.000 0.624 57 A CB -1.536 17.463 19.000 -0.001 0.000 0.822 57 A HN 0.777 nan 8.150 nan 0.000 0.444 58 T N -2.114 112.438 114.554 -0.003 0.000 2.788 58 T HA -0.159 4.191 4.350 0.000 0.000 0.268 58 T C 1.382 176.084 174.700 0.003 0.000 1.044 58 T CA 1.539 63.640 62.100 0.001 0.000 1.139 58 T CB -0.523 68.343 68.868 -0.005 0.000 0.867 58 T HN 0.379 nan 8.240 nan 0.000 0.454 59 D N 2.167 122.566 120.400 -0.000 0.000 2.097 59 D HA 0.012 4.652 4.640 0.000 0.000 0.195 59 D C 2.506 178.807 176.300 0.002 0.000 0.989 59 D CA 1.603 55.603 54.000 0.001 0.000 0.827 59 D CB -0.699 40.101 40.800 -0.001 0.000 0.966 59 D HN 0.576 nan 8.370 nan 0.000 0.456 60 A N 0.709 123.530 122.820 0.001 0.000 1.969 60 A HA 0.022 4.342 4.320 0.000 0.000 0.218 60 A C 2.334 179.919 177.584 0.001 0.000 1.169 60 A CA 1.965 54.003 52.037 0.001 0.000 0.635 60 A CB -0.930 18.070 19.000 0.000 0.000 0.810 60 A HN 0.300 nan 8.150 nan 0.000 0.445 61 G N -0.385 108.417 108.800 0.002 0.000 2.414 61 G HA2 0.023 3.983 3.960 0.000 0.000 0.215 61 G HA3 0.023 3.983 3.960 0.000 0.000 0.215 61 G C 1.770 176.672 174.900 0.003 0.000 1.188 61 G CA 1.367 46.468 45.100 0.003 0.000 0.783 61 G HN 0.761 nan 8.290 nan 0.000 0.537 62 A N 1.106 123.929 122.820 0.005 0.000 1.933 62 A HA 0.281 4.601 4.320 0.000 0.000 0.218 62 A C 2.805 180.391 177.584 0.003 0.000 1.175 62 A CA 2.230 54.271 52.037 0.006 0.000 0.628 62 A CB -0.770 18.236 19.000 0.010 0.000 0.814 62 A HN 0.771 nan 8.150 nan 0.000 0.444 63 A N 0.009 122.830 122.820 0.002 0.000 1.858 63 A HA 0.124 4.444 4.320 0.000 0.000 0.216 63 A C 2.527 180.110 177.584 -0.001 0.000 1.190 63 A CA 2.258 54.296 52.037 0.001 0.000 0.617 63 A CB -1.125 17.875 19.000 0.001 0.000 0.827 63 A HN 1.108 nan 8.150 nan 0.000 0.443 64 A N -0.468 122.350 122.820 -0.002 0.000 1.972 64 A HA 0.202 4.522 4.320 0.000 0.000 0.219 64 A C 2.433 180.013 177.584 -0.006 0.000 1.169 64 A CA 1.991 54.025 52.037 -0.004 0.000 0.635 64 A CB -0.828 18.170 19.000 -0.004 0.000 0.810 64 A HN 1.029 nan 8.150 nan 0.000 0.446 65 A N -0.522 122.295 122.820 -0.006 0.000 1.929 65 A HA -0.070 4.250 4.320 0.000 0.000 0.216 65 A C 2.175 179.755 177.584 -0.008 0.000 1.176 65 A CA 1.021 53.053 52.037 -0.009 0.000 0.628 65 A CB -0.403 18.593 19.000 -0.008 0.000 0.816 65 A HN 0.400 nan 8.150 nan 0.000 0.444 66 R N 0.230 120.728 120.500 -0.004 0.000 2.159 66 R HA -0.105 4.235 4.340 0.000 0.000 0.237 66 R C 1.246 177.543 176.300 -0.005 0.000 1.131 66 R CA 1.331 57.429 56.100 -0.003 0.000 0.982 66 R CB -0.514 29.786 30.300 -0.001 0.000 0.868 66 R HN 0.531 nan 8.270 nan 0.000 0.453 67 N N 0.036 118.733 118.700 -0.005 0.000 2.331 67 N HA -0.079 4.661 4.740 0.000 0.000 0.180 67 N C 1.744 177.249 175.510 -0.008 0.000 1.019 67 N CA 0.778 53.825 53.050 -0.006 0.000 0.881 67 N CB 0.059 38.543 38.487 -0.005 0.000 0.972 67 N HN 0.031 nan 8.380 nan 0.000 0.435 68 V N -1.054 118.854 119.914 -0.010 0.000 2.795 68 V HA 0.314 4.435 4.120 0.000 0.000 0.243 68 V C 1.334 177.420 176.094 -0.014 0.000 1.069 68 V CA 1.262 63.554 62.300 -0.013 0.000 1.089 68 V CB 0.264 32.076 31.823 -0.017 0.000 0.756 68 V HN 0.363 nan 8.190 nan 0.000 0.471 69 G N -0.930 107.863 108.800 -0.013 0.000 2.694 69 G HA2 0.374 4.334 3.960 0.000 0.000 0.246 69 G HA3 0.374 4.334 3.960 0.000 0.000 0.246 69 G C -1.440 173.455 174.900 -0.009 0.000 1.205 69 G CA -0.340 44.752 45.100 -0.012 0.000 0.891 69 G HN 0.050 nan 8.290 nan 0.000 0.515 70 E N 0.221 120.416 120.200 -0.009 0.000 2.092 70 E HA 0.522 4.872 4.350 0.000 0.000 0.271 70 E C -0.858 175.740 176.600 -0.004 0.000 0.919 70 E CA -0.407 55.990 56.400 -0.005 0.000 0.760 70 E CB 1.590 31.288 29.700 -0.005 0.000 1.106 70 E HN 0.182 nan 8.360 nan 0.000 0.408 71 V N 6.008 125.921 119.914 -0.001 0.000 2.461 71 V HA 0.114 4.234 4.120 0.000 0.000 0.275 71 V C 0.874 176.971 176.094 0.005 0.000 1.047 71 V CA -0.306 61.995 62.300 0.003 0.000 0.955 71 V CB 1.254 33.080 31.823 0.005 0.000 0.988 71 V HN 0.666 nan 8.190 nan 0.000 0.471 72 K N 3.253 123.657 120.400 0.008 0.000 2.225 72 K HA 0.474 4.794 4.320 0.000 0.000 0.204 72 K C 0.491 177.098 176.600 0.011 0.000 1.047 72 K CA 0.905 57.197 56.287 0.008 0.000 0.970 72 K CB 0.405 32.910 32.500 0.007 0.000 0.939 72 K HN 0.679 nan 8.250 nan 0.000 0.472 73 A N 0.901 123.731 122.820 0.018 0.000 2.475 73 A HA 0.665 4.985 4.320 0.000 0.000 0.301 73 A C -1.280 176.330 177.584 0.043 0.000 1.059 73 A CA -0.590 51.463 52.037 0.026 0.000 0.710 73 A CB 1.983 20.996 19.000 0.021 0.000 1.288 73 A HN -0.093 nan 8.150 nan 0.000 0.408 74 V N 2.282 122.233 119.914 0.061 0.000 2.612 74 V HA 0.586 4.706 4.120 0.000 0.000 0.301 74 V C -1.002 175.177 176.094 0.142 0.000 1.059 74 V CA -0.289 62.057 62.300 0.076 0.000 0.886 74 V CB 1.666 33.518 31.823 0.048 0.000 1.007 74 V HN 1.139 nan 8.190 nan 0.000 0.426 75 H N 2.579 121.655 119.070 0.009 0.000 3.012 75 H HA 0.852 5.409 4.556 0.001 0.000 0.367 75 H C -1.793 173.541 175.328 0.010 0.000 1.211 75 H CA -0.467 55.587 56.048 0.009 0.000 1.139 75 H CB 2.341 32.109 29.762 0.010 0.000 1.838 75 H HN 0.405 nan 8.280 nan 0.000 0.550 76 V N 5.068 124.559 119.914 -0.704 0.000 2.638 76 V HA 0.379 4.499 4.120 0.000 0.000 0.306 76 V C -0.367 175.385 176.094 -0.571 0.000 1.052 76 V CA -0.616 61.414 62.300 -0.450 0.000 0.885 76 V CB 1.739 33.423 31.823 -0.231 0.000 0.999 76 V HN 0.634 nan 8.190 nan 0.000 0.424 77 I N 6.385 126.805 120.570 -0.252 0.000 2.405 77 I HA 0.306 4.476 4.170 0.000 0.000 0.280 77 I C -1.752 174.330 176.117 -0.058 0.000 1.027 77 I CA -1.808 59.425 61.300 -0.110 0.000 1.161 77 I CB 2.211 40.218 38.000 0.010 0.000 1.300 77 I HN 0.430 nan 8.210 nan 0.000 0.463 78 P HA -0.131 nan 4.420 nan 0.000 0.217 78 P C 0.376 177.667 177.300 -0.015 0.000 1.148 78 P CA 1.207 64.288 63.100 -0.032 0.000 0.828 78 P CB 0.157 31.842 31.700 -0.025 0.000 0.783 79 R N -1.073 119.426 120.500 -0.002 0.000 2.985 79 R HA 0.261 4.601 4.340 0.000 0.000 0.259 79 R C -2.875 173.438 176.300 0.022 0.000 1.815 79 R CA -1.534 54.568 56.100 0.003 0.000 1.278 79 R CB 0.745 31.044 30.300 -0.001 0.000 1.403 79 R HN -0.065 nan 8.270 nan 0.000 0.534 80 P HA -0.035 nan 4.420 nan 0.000 0.268 80 P C -0.601 176.741 177.300 0.069 0.000 1.205 80 P CA -0.014 63.122 63.100 0.060 0.000 0.771 80 P CB 0.376 32.105 31.700 0.050 0.000 0.858 81 H N 1.810 120.889 119.070 0.014 0.000 2.948 81 H HA -0.004 4.552 4.556 0.000 0.000 0.351 81 H C 0.895 176.228 175.328 0.008 0.000 1.079 81 H CA 0.939 56.994 56.048 0.010 0.000 1.407 81 H CB 0.725 30.494 29.762 0.011 0.000 1.373 81 H HN 0.347 nan 8.280 nan 0.000 0.605 82 T N 3.244 117.619 114.554 -0.298 0.000 2.720 82 T HA -0.149 4.201 4.350 0.000 0.000 0.268 82 T C 1.324 176.070 174.700 0.078 0.000 1.037 82 T CA 1.476 63.513 62.100 -0.105 0.000 1.144 82 T CB -0.046 68.715 68.868 -0.178 0.000 0.864 82 T HN 0.591 nan 8.240 nan 0.000 0.444 83 D N 0.841 121.423 120.400 0.304 0.000 2.182 83 D HA -0.061 4.579 4.640 0.000 0.000 0.201 83 D C 2.133 178.511 176.300 0.130 0.000 0.986 83 D CA 0.648 54.777 54.000 0.215 0.000 0.847 83 D CB -0.360 40.567 40.800 0.211 0.000 0.942 83 D HN 0.245 nan 8.370 nan 0.000 0.467 84 V N 1.645 121.651 119.914 0.152 0.000 2.759 84 V HA -0.147 3.973 4.120 0.000 0.000 0.256 84 V C 2.304 178.434 176.094 0.059 0.000 1.080 84 V CA 1.080 63.432 62.300 0.086 0.000 1.101 84 V CB -0.302 31.577 31.823 0.093 0.000 0.698 84 V HN 0.128 nan 8.190 nan 0.000 0.477 85 E N 0.809 121.042 120.200 0.055 0.000 2.085 85 E HA -0.255 4.095 4.350 0.000 0.000 0.194 85 E C 2.153 178.767 176.600 0.024 0.000 0.994 85 E CA 1.272 57.690 56.400 0.030 0.000 0.801 85 E CB -0.227 29.484 29.700 0.017 0.000 0.743 85 E HN 0.580 nan 8.360 nan 0.000 0.453 86 K N 0.696 121.112 120.400 0.027 0.000 2.442 86 K HA -0.045 4.275 4.320 0.000 0.000 0.198 86 K C 2.128 178.736 176.600 0.015 0.000 1.042 86 K CA 0.713 57.011 56.287 0.018 0.000 0.958 86 K CB -0.148 32.364 32.500 0.021 0.000 0.766 86 K HN 0.294 nan 8.250 nan 0.000 0.474 87 I N -2.132 118.449 120.570 0.018 0.000 3.883 87 I HA 0.137 4.307 4.170 0.000 0.000 0.326 87 I C -0.188 175.936 176.117 0.011 0.000 1.283 87 I CA -0.199 61.109 61.300 0.013 0.000 1.161 87 I CB 0.191 38.200 38.000 0.015 0.000 1.012 87 I HN -0.159 nan 8.210 nan 0.000 0.421 88 L N 2.096 123.327 121.223 0.013 0.000 2.334 88 L HA 0.620 4.960 4.340 0.000 0.000 0.275 88 L C -2.296 174.575 176.870 0.002 0.000 1.036 88 L CA -2.007 52.839 54.840 0.010 0.000 0.807 88 L CB 0.539 42.608 42.059 0.016 0.000 1.231 88 L HN -0.133 nan 8.230 nan 0.000 0.438 89 P HA 0.193 nan 4.420 nan 0.000 0.274 89 P C -0.241 177.053 177.300 -0.009 0.000 1.256 89 P CA -0.529 62.563 63.100 -0.013 0.000 0.795 89 P CB 0.761 32.445 31.700 -0.028 0.000 1.038 90 K N 0.251 120.644 120.400 -0.011 0.000 2.361 90 K HA 0.248 4.568 4.320 0.000 0.000 0.194 90 K C 1.020 177.614 176.600 -0.009 0.000 1.032 90 K CA 0.697 56.979 56.287 -0.007 0.000 1.048 90 K CB 0.272 32.767 32.500 -0.007 0.000 0.842 90 K HN 0.813 nan 8.250 nan 0.000 0.526 91 G N 2.044 110.834 108.800 -0.017 0.000 2.456 91 G HA2 -0.097 3.863 3.960 0.000 0.000 0.208 91 G HA3 -0.097 3.863 3.960 0.000 0.000 0.208 91 G C 0.262 175.142 174.900 -0.032 0.000 1.004 91 G CA -0.177 44.911 45.100 -0.020 0.000 0.791 91 G HN 0.236 nan 8.290 nan 0.000 0.537 92 I N 0.000 120.549 120.570 -0.035 0.000 2.984 92 I HA 0.000 4.170 4.170 0.000 0.000 0.288 92 I CA 0.000 61.276 61.300 -0.040 0.000 1.566 92 I CB 0.000 37.981 38.000 -0.031 0.000 1.214 92 I HN 0.000 nan 8.210 nan 0.000 0.494