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 1mdv_1_B DATA FIRST_RESID 8 DATA SEQUENCE GLKMEATKQP VVLNHSTHKS VKCGDCHHPV NGKEDYRKCG TAGCHDSMDK DATA SEQUENCE KDKSAKGYYH VMHDKNTKFK SCVGCHVEVA GADAAKKKDL TGCKKSKCHE 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 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 8 G C 0.000 175.015 174.900 0.192 0.000 0.946 8 G CA 0.000 45.252 45.100 0.253 0.000 0.502 9 L N 1.356 122.739 121.223 0.268 0.000 2.410 9 L HA 0.554 4.894 4.340 0.001 0.000 0.273 9 L C 0.566 177.504 176.870 0.112 0.000 1.144 9 L CA -0.163 54.772 54.840 0.158 0.000 0.863 9 L CB 0.669 42.838 42.059 0.183 0.000 1.140 9 L HN 0.502 nan 8.230 nan 0.000 0.463 10 K N 6.507 126.955 120.400 0.079 0.000 2.253 10 K HA 0.267 4.587 4.320 0.001 0.000 0.277 10 K C -0.396 176.239 176.600 0.058 0.000 1.053 10 K CA -0.497 55.828 56.287 0.062 0.000 0.892 10 K CB 0.729 33.259 32.500 0.049 0.000 1.102 10 K HN 0.793 nan 8.250 nan 0.000 0.469 11 M N 4.774 124.409 119.600 0.059 0.000 2.188 11 M HA 0.026 4.507 4.480 0.001 0.000 0.354 11 M C -0.287 176.041 176.300 0.046 0.000 1.342 11 M CA 1.011 56.346 55.300 0.057 0.000 1.117 11 M CB 0.552 33.193 32.600 0.068 0.000 1.670 11 M HN 0.798 nan 8.290 nan 0.000 0.466 12 E N 3.054 123.276 120.200 0.037 0.000 3.590 12 E HA 0.242 4.593 4.350 0.001 0.000 0.223 12 E C 1.138 177.750 176.600 0.020 0.000 1.195 12 E CA 0.496 56.913 56.400 0.029 0.000 1.670 12 E CB 0.007 29.722 29.700 0.026 0.000 1.578 12 E HN 0.930 nan 8.360 nan 0.000 0.763 13 A N 0.806 123.637 122.820 0.018 0.000 5.101 13 A HA -0.441 3.879 4.320 0.001 0.000 0.360 13 A C 2.011 179.598 177.584 0.004 0.000 1.612 13 A CA 4.066 56.108 52.037 0.009 0.000 0.689 13 A CB -2.323 16.678 19.000 0.001 0.000 1.522 13 A HN 0.499 nan 8.150 nan 0.000 0.416 14 T N -4.407 110.147 114.554 -0.001 0.000 3.114 14 T HA 0.501 4.852 4.350 0.001 0.000 0.240 14 T C 0.792 175.493 174.700 0.002 0.000 0.983 14 T CA 1.388 63.487 62.100 -0.002 0.000 1.151 14 T CB 0.300 69.162 68.868 -0.009 0.000 0.974 14 T HN 1.084 nan 8.240 nan 0.000 0.442 15 K N 0.965 121.366 120.400 0.002 0.000 3.302 15 K HA 0.175 4.496 4.320 0.001 0.000 0.186 15 K C -1.444 175.165 176.600 0.015 0.000 1.232 15 K CA -0.061 56.231 56.287 0.009 0.000 0.756 15 K CB 0.528 33.032 32.500 0.007 0.000 1.076 15 K HN 0.237 nan 8.250 nan 0.000 0.544 16 Q N 2.745 122.558 119.800 0.022 0.000 2.674 16 Q HA 0.241 4.581 4.340 0.001 0.000 0.249 16 Q C -2.552 173.480 176.000 0.053 0.000 1.011 16 Q CA -1.844 53.982 55.803 0.040 0.000 0.734 16 Q CB 1.864 30.621 28.738 0.032 0.000 1.201 16 Q HN 0.235 nan 8.270 nan 0.000 0.498 17 P HA 0.085 nan 4.420 nan 0.000 0.268 17 P C -0.582 176.761 177.300 0.072 0.000 1.282 17 P CA 0.326 63.460 63.100 0.056 0.000 0.880 17 P CB 0.784 32.513 31.700 0.050 0.000 0.971 18 V N 4.005 123.960 119.914 0.067 0.000 3.216 18 V HA 0.389 4.510 4.120 0.001 0.000 0.273 18 V C -1.901 174.226 176.094 0.056 0.000 1.664 18 V CA -0.746 61.596 62.300 0.069 0.000 1.021 18 V CB 2.476 34.350 31.823 0.085 0.000 1.250 18 V HN 0.226 nan 8.190 nan 0.000 0.463 19 V N 6.241 126.183 119.914 0.047 0.000 2.577 19 V HA 0.523 4.644 4.120 0.001 0.000 0.294 19 V C -1.384 174.728 176.094 0.030 0.000 1.052 19 V CA -0.502 61.825 62.300 0.044 0.000 0.891 19 V CB 1.563 33.414 31.823 0.046 0.000 1.017 19 V HN 0.951 nan 8.190 nan 0.000 0.436 20 L N 7.006 128.239 121.223 0.017 0.000 2.278 20 L HA 0.480 4.821 4.340 0.001 0.000 0.287 20 L C 0.139 177.000 176.870 -0.014 0.000 1.072 20 L CA 0.371 55.190 54.840 -0.035 0.000 0.819 20 L CB 1.065 43.054 42.059 -0.116 0.000 1.176 20 L HN 0.842 nan 8.230 nan 0.000 0.435 21 N N 3.600 122.309 118.700 0.015 0.000 2.406 21 N HA 0.023 4.763 4.740 0.001 0.000 0.251 21 N C 0.337 175.887 175.510 0.066 0.000 1.069 21 N CA -0.304 52.787 53.050 0.068 0.000 0.947 21 N CB 0.563 39.094 38.487 0.074 0.000 1.111 21 N HN 0.635 nan 8.380 nan 0.000 0.497 22 H N 1.299 120.422 119.070 0.090 0.000 2.546 22 H HA 0.038 4.595 4.556 0.001 0.000 0.277 22 H C 1.499 176.886 175.328 0.098 0.000 1.004 22 H CA 1.051 57.156 56.048 0.096 0.000 1.231 22 H CB 0.620 30.420 29.762 0.065 0.000 1.382 22 H HN 0.507 nan 8.280 nan 0.000 0.580 23 S N -0.800 115.001 115.700 0.168 0.000 2.436 23 S HA -0.130 4.341 4.470 0.001 0.000 0.228 23 S C 2.208 176.846 174.600 0.063 0.000 1.014 23 S CA 1.258 59.519 58.200 0.101 0.000 0.950 23 S CB -0.138 63.103 63.200 0.069 0.000 0.784 23 S HN 0.682 nan 8.310 nan 0.000 0.504 24 T N -0.422 114.166 114.554 0.056 0.000 2.942 24 T HA -0.020 4.331 4.350 0.001 0.000 0.265 24 T C 0.662 175.279 174.700 -0.140 0.000 1.062 24 T CA 0.778 62.844 62.100 -0.056 0.000 1.139 24 T CB -0.506 68.294 68.868 -0.114 0.000 0.883 24 T HN 0.428 nan 8.240 nan 0.000 0.468 25 H N 1.092 120.165 119.070 0.005 0.000 2.672 25 H HA 0.436 4.993 4.556 0.001 0.000 0.262 25 H C 1.446 176.791 175.328 0.029 0.000 1.577 25 H CA -0.345 55.709 56.048 0.009 0.000 1.183 25 H CB 0.141 29.901 29.762 -0.004 0.000 1.546 25 H HN 0.351 nan 8.280 nan 0.000 0.502 26 K N 0.208 120.655 120.400 0.078 0.000 2.026 26 K HA -0.124 4.197 4.320 0.001 0.000 0.208 26 K C 1.881 178.516 176.600 0.058 0.000 1.048 26 K CA 1.630 57.956 56.287 0.065 0.000 0.929 26 K CB 0.127 32.645 32.500 0.031 0.000 0.713 26 K HN 0.371 nan 8.250 nan 0.000 0.439 27 S N 0.219 115.943 115.700 0.041 0.000 2.607 27 S HA 0.036 4.507 4.470 0.001 0.000 0.224 27 S C 0.642 175.274 174.600 0.055 0.000 0.969 27 S CA -0.281 57.940 58.200 0.036 0.000 0.927 27 S CB -0.151 63.057 63.200 0.014 0.000 0.772 27 S HN -0.099 nan 8.310 nan 0.000 0.533 28 V N 2.272 122.238 119.914 0.087 0.000 2.481 28 V HA 0.308 4.429 4.120 0.001 0.000 0.286 28 V C 0.221 176.372 176.094 0.096 0.000 1.042 28 V CA -1.068 61.291 62.300 0.098 0.000 0.928 28 V CB 1.398 33.304 31.823 0.139 0.000 0.986 28 V HN 0.286 nan 8.190 nan 0.000 0.462 29 K N 1.957 122.408 120.400 0.085 0.000 2.326 29 K HA 0.185 4.506 4.320 0.001 0.000 0.275 29 K C 0.917 177.590 176.600 0.122 0.000 1.018 29 K CA -0.493 55.848 56.287 0.090 0.000 0.962 29 K CB 0.617 33.162 32.500 0.076 0.000 0.953 29 K HN 0.783 nan 8.250 nan 0.000 0.475 30 C N 1.700 121.091 119.300 0.151 0.000 2.401 30 C HA -0.123 4.337 4.460 0.001 0.000 0.276 30 C C 2.461 177.605 174.990 0.258 0.000 1.233 30 C CA 1.268 60.436 59.018 0.250 0.000 1.753 30 C CB -1.239 26.659 27.740 0.265 0.000 2.029 30 C HN 1.089 nan 8.230 nan 0.000 0.478 31 G N -0.034 108.865 108.800 0.166 0.000 2.559 31 G HA2 -0.130 3.831 3.960 0.001 0.000 0.216 31 G HA3 -0.130 3.831 3.960 0.001 0.000 0.216 31 G C 1.092 176.036 174.900 0.073 0.000 1.126 31 G CA 0.690 45.853 45.100 0.105 0.000 0.778 31 G HN 0.500 nan 8.290 nan 0.000 0.543 32 D N -0.480 119.965 120.400 0.075 0.000 2.269 32 D HA -0.006 4.635 4.640 0.001 0.000 0.208 32 D C 2.118 178.428 176.300 0.016 0.000 0.963 32 D CA 0.482 54.515 54.000 0.055 0.000 0.864 32 D CB 0.168 41.002 40.800 0.056 0.000 0.936 32 D HN 0.328 nan 8.370 nan 0.000 0.505 33 C N -0.665 118.623 119.300 -0.019 0.000 2.426 33 C HA 0.086 4.546 4.460 0.001 0.000 0.318 33 C C 1.176 176.052 174.990 -0.189 0.000 1.451 33 C CA -0.269 58.665 59.018 -0.140 0.000 2.090 33 C CB -0.518 27.069 27.740 -0.256 0.000 2.151 33 C HN 0.333 nan 8.230 nan 0.000 0.608 34 H N 2.500 121.522 119.070 -0.080 0.000 3.195 34 H HA 0.104 4.660 4.556 0.001 0.000 0.241 34 H C 0.198 175.334 175.328 -0.320 0.000 1.823 34 H CA 0.219 56.132 56.048 -0.224 0.000 1.466 34 H CB -0.891 28.734 29.762 -0.228 0.000 1.819 34 H HN 0.724 nan 8.280 nan 0.000 0.575 35 H N 0.464 119.384 119.070 -0.250 0.000 2.929 35 H HA 0.100 4.656 4.556 0.001 0.000 0.358 35 H C -2.498 172.593 175.328 -0.395 0.000 1.111 35 H CA -1.844 53.934 56.048 -0.449 0.000 1.409 35 H CB -0.099 29.037 29.762 -1.044 0.000 1.373 35 H HN 0.157 nan 8.280 nan 0.000 0.610 36 P HA -0.007 nan 4.420 nan 0.000 0.259 36 P C -0.631 176.639 177.300 -0.049 0.000 1.211 36 P CA -0.009 63.030 63.100 -0.103 0.000 0.810 36 P CB 0.234 31.938 31.700 0.006 0.000 0.815 37 V N 5.133 124.963 119.914 -0.140 0.000 2.229 37 V HA 0.037 4.158 4.120 0.001 0.000 0.245 37 V C 0.780 176.866 176.094 -0.014 0.000 1.243 37 V CA -0.111 62.141 62.300 -0.080 0.000 1.176 37 V CB -1.567 30.160 31.823 -0.159 0.000 1.323 37 V HN 0.761 nan 8.190 nan 0.000 0.499 38 N N 3.907 122.635 118.700 0.047 0.000 2.699 38 N HA -0.228 4.513 4.740 0.001 0.000 0.257 38 N C 1.174 176.700 175.510 0.027 0.000 1.077 38 N CA 0.543 53.621 53.050 0.047 0.000 0.702 38 N CB -0.833 37.674 38.487 0.033 0.000 0.886 38 N HN 1.067 nan 8.380 nan 0.000 0.549 39 G N 0.146 108.967 108.800 0.035 0.000 4.655 39 G HA2 -0.437 3.524 3.960 0.001 0.000 0.220 39 G HA3 -0.437 3.524 3.960 0.001 0.000 0.220 39 G C 0.312 175.213 174.900 0.001 0.000 1.403 39 G CA 1.220 46.334 45.100 0.023 0.000 0.931 39 G HN 0.747 nan 8.290 nan 0.000 0.654 40 K N 2.018 122.410 120.400 -0.013 0.000 2.400 40 K HA 0.511 4.832 4.320 0.001 0.000 0.253 40 K C 0.273 176.833 176.600 -0.068 0.000 1.076 40 K CA 0.456 56.726 56.287 -0.028 0.000 0.887 40 K CB 0.170 32.654 32.500 -0.025 0.000 1.168 40 K HN 0.794 nan 8.250 nan 0.000 0.505 41 E N 0.138 120.289 120.200 -0.082 0.000 2.290 41 E HA 0.266 4.616 4.350 0.001 0.000 0.274 41 E C -1.777 174.718 176.600 -0.176 0.000 0.889 41 E CA -1.013 55.284 56.400 -0.173 0.000 0.760 41 E CB 1.718 31.335 29.700 -0.138 0.000 1.206 41 E HN 0.712 nan 8.360 nan 0.000 0.419 42 D N 2.559 122.767 120.400 -0.319 0.000 2.990 42 D HA 0.145 4.785 4.640 0.001 0.000 0.227 42 D C -1.200 174.880 176.300 -0.367 0.000 1.249 42 D CA -0.688 53.190 54.000 -0.203 0.000 0.891 42 D CB 0.863 41.598 40.800 -0.109 0.000 1.647 42 D HN 0.439 nan 8.370 nan 0.000 0.530 43 Y N 1.273 121.493 120.300 -0.134 0.000 2.907 43 Y HA 0.342 4.892 4.550 0.000 0.000 0.332 43 Y C 0.698 176.551 175.900 -0.078 0.000 1.211 43 Y CA -0.533 57.450 58.100 -0.195 0.000 1.387 43 Y CB 0.630 38.889 38.460 -0.335 0.000 1.396 43 Y HN 0.034 nan 8.280 nan 0.000 0.519 44 R N 0.550 121.089 120.500 0.064 0.000 2.902 44 R HA 0.461 4.802 4.340 0.001 0.000 0.258 44 R C -0.291 176.078 176.300 0.116 0.000 1.071 44 R CA -1.410 54.734 56.100 0.075 0.000 1.024 44 R CB 1.768 32.087 30.300 0.030 0.000 1.184 44 R HN 0.326 nan 8.270 nan 0.000 0.492 45 K N 0.288 120.751 120.400 0.105 0.000 2.485 45 K HA -0.041 4.280 4.320 0.001 0.000 0.277 45 K C 0.869 177.546 176.600 0.128 0.000 0.990 45 K CA -0.282 56.078 56.287 0.121 0.000 0.994 45 K CB 0.422 32.979 32.500 0.095 0.000 0.906 45 K HN 0.647 nan 8.250 nan 0.000 0.488 46 C N 1.489 120.886 119.300 0.161 0.000 2.440 46 C HA -0.048 4.413 4.460 0.001 0.000 0.278 46 C C 1.896 177.079 174.990 0.322 0.000 1.295 46 C CA 0.633 59.789 59.018 0.230 0.000 1.738 46 C CB -0.807 27.043 27.740 0.183 0.000 1.987 46 C HN 0.980 nan 8.230 nan 0.000 0.492 47 G N 0.099 109.069 108.800 0.284 0.000 3.440 47 G HA2 0.253 4.214 3.960 0.001 0.000 0.263 47 G HA3 0.253 4.214 3.960 0.001 0.000 0.263 47 G C 0.353 175.285 174.900 0.054 0.000 1.236 47 G CA 0.210 45.413 45.100 0.172 0.000 0.927 47 G HN 0.433 nan 8.290 nan 0.000 0.530 48 T N 0.921 115.516 114.554 0.069 0.000 2.899 48 T HA 0.498 4.848 4.350 0.001 0.000 0.295 48 T C 0.947 175.656 174.700 0.015 0.000 1.033 48 T CA -0.018 62.100 62.100 0.029 0.000 1.084 48 T CB 0.628 69.513 68.868 0.028 0.000 0.979 48 T HN 0.434 nan 8.240 nan 0.000 0.532 49 A N 2.417 125.239 122.820 0.003 0.000 2.566 49 A HA 0.463 4.784 4.320 0.001 0.000 0.245 49 A C 1.645 179.226 177.584 -0.005 0.000 1.056 49 A CA 0.577 52.614 52.037 -0.000 0.000 0.757 49 A CB -1.127 17.872 19.000 -0.002 0.000 0.979 49 A HN 1.854 nan 8.150 nan 0.000 0.508 50 G N 0.617 109.413 108.800 -0.006 0.000 2.258 50 G HA2 -0.306 3.655 3.960 0.001 0.000 0.233 50 G HA3 -0.306 3.655 3.960 0.001 0.000 0.233 50 G C 0.886 175.760 174.900 -0.044 0.000 1.006 50 G CA 0.458 45.548 45.100 -0.017 0.000 0.620 50 G HN 1.022 nan 8.290 nan 0.000 0.511 51 C N 0.045 119.309 119.300 -0.060 0.000 4.049 51 C HA 0.530 4.991 4.460 0.001 0.000 0.121 51 C C 1.108 175.973 174.990 -0.208 0.000 2.309 51 C CA 0.236 59.150 59.018 -0.175 0.000 1.549 51 C CB -0.605 27.053 27.740 -0.137 0.000 2.262 51 C HN 0.497 nan 8.230 nan 0.000 0.287 52 H N 1.888 121.042 119.070 0.139 0.000 2.588 52 H HA 0.166 4.723 4.556 0.001 0.000 0.223 52 H C -0.214 175.239 175.328 0.208 0.000 1.804 52 H CA 0.148 56.316 56.048 0.199 0.000 1.269 52 H CB -0.482 29.430 29.762 0.250 0.000 1.670 52 H HN 0.664 nan 8.280 nan 0.000 0.539 53 D N -0.959 119.548 120.400 0.178 0.000 2.349 53 D HA -0.052 4.589 4.640 0.001 0.000 0.214 53 D C 0.743 177.098 176.300 0.093 0.000 1.063 53 D CA -0.167 53.890 54.000 0.096 0.000 0.847 53 D CB 0.270 41.093 40.800 0.039 0.000 0.933 53 D HN 0.011 nan 8.370 nan 0.000 0.513 54 S N 0.604 116.391 115.700 0.146 0.000 2.422 54 S HA 0.169 4.639 4.470 0.001 0.000 0.283 54 S C 0.955 175.646 174.600 0.153 0.000 1.163 54 S CA -0.529 57.746 58.200 0.124 0.000 1.054 54 S CB 0.094 63.367 63.200 0.122 0.000 0.967 54 S HN 0.049 nan 8.310 nan 0.000 0.499 55 M N 2.863 122.523 119.600 0.100 0.000 2.563 55 M HA 0.188 4.669 4.480 0.001 0.000 0.231 55 M C 0.388 176.741 176.300 0.089 0.000 1.136 55 M CA 0.147 55.511 55.300 0.105 0.000 1.026 55 M CB -0.907 31.721 32.600 0.047 0.000 1.597 55 M HN 0.534 nan 8.290 nan 0.000 0.495 56 D N 1.625 122.069 120.400 0.073 0.000 2.313 56 D HA 0.052 4.693 4.640 0.001 0.000 0.239 56 D C 0.856 177.172 176.300 0.027 0.000 1.142 56 D CA 0.034 54.054 54.000 0.032 0.000 0.847 56 D CB 1.506 42.316 40.800 0.018 0.000 1.082 56 D HN 0.153 nan 8.370 nan 0.000 0.480 57 K N 3.127 123.504 120.400 -0.039 0.000 2.286 57 K HA -0.151 4.169 4.320 0.001 0.000 0.203 57 K C 1.098 177.643 176.600 -0.093 0.000 1.045 57 K CA 1.114 57.316 56.287 -0.142 0.000 0.935 57 K CB 0.265 32.550 32.500 -0.359 0.000 0.737 57 K HN 0.320 nan 8.250 nan 0.000 0.460 58 K N 0.325 120.691 120.400 -0.056 0.000 2.444 58 K HA -0.019 4.302 4.320 0.001 0.000 0.193 58 K C -0.350 176.235 176.600 -0.025 0.000 1.024 58 K CA 0.199 56.460 56.287 -0.043 0.000 1.077 58 K CB 0.188 32.663 32.500 -0.041 0.000 0.833 58 K HN 0.091 nan 8.250 nan 0.000 0.517 59 D N 1.876 122.276 120.400 0.000 0.000 2.383 59 D HA 0.022 4.662 4.640 0.001 0.000 0.245 59 D C 0.266 176.532 176.300 -0.057 0.000 1.263 59 D CA 0.190 54.190 54.000 -0.000 0.000 0.936 59 D CB 0.588 41.419 40.800 0.052 0.000 1.053 59 D HN -0.177 nan 8.370 nan 0.000 0.507 60 K N 1.338 121.646 120.400 -0.154 0.000 2.500 60 K HA 0.092 4.413 4.320 0.001 0.000 0.206 60 K C 0.499 176.802 176.600 -0.496 0.000 1.034 60 K CA -0.133 55.898 56.287 -0.426 0.000 1.179 60 K CB 0.012 32.346 32.500 -0.276 0.000 0.884 60 K HN 0.373 nan 8.250 nan 0.000 0.493 61 S N -0.699 114.874 115.700 -0.211 0.000 2.738 61 S HA 0.458 4.929 4.470 0.001 0.000 0.284 61 S C 1.331 175.977 174.600 0.077 0.000 1.146 61 S CA -0.231 57.931 58.200 -0.065 0.000 0.997 61 S CB 1.523 64.723 63.200 0.000 0.000 1.081 61 S HN 0.115 nan 8.310 nan 0.000 0.553 62 A N 0.165 123.076 122.820 0.151 0.000 2.225 62 A HA 0.025 4.345 4.320 0.001 0.000 0.215 62 A C 1.932 179.722 177.584 0.343 0.000 1.164 62 A CA 0.807 53.005 52.037 0.268 0.000 0.710 62 A CB -0.585 18.535 19.000 0.199 0.000 0.780 62 A HN 0.682 nan 8.150 nan 0.000 0.473 63 K N -0.206 120.340 120.400 0.244 0.000 2.242 63 K HA 0.028 4.349 4.320 0.001 0.000 0.200 63 K C 1.179 177.964 176.600 0.308 0.000 1.050 63 K CA 0.635 57.065 56.287 0.238 0.000 0.981 63 K CB -0.460 32.118 32.500 0.131 0.000 0.795 63 K HN 0.386 nan 8.250 nan 0.000 0.477 64 G N 1.280 110.247 108.800 0.277 0.000 2.248 64 G HA2 -0.137 3.824 3.960 0.001 0.000 0.260 64 G HA3 -0.137 3.824 3.960 0.001 0.000 0.260 64 G C 0.380 175.486 174.900 0.343 0.000 1.214 64 G CA 0.017 45.291 45.100 0.291 0.000 0.979 64 G HN 0.173 nan 8.290 nan 0.000 0.454 65 Y N 3.475 123.902 120.300 0.211 0.000 2.163 65 Y HA -0.170 4.382 4.550 0.003 0.000 0.288 65 Y C 2.353 178.357 175.900 0.174 0.000 1.136 65 Y CA 1.846 60.046 58.100 0.166 0.000 1.147 65 Y CB -0.293 38.259 38.460 0.153 0.000 0.987 65 Y HN 0.690 nan 8.280 nan 0.000 0.509 66 Y N -0.167 120.239 120.300 0.175 0.000 2.224 66 Y HA -0.257 4.294 4.550 0.000 0.000 0.289 66 Y C 2.707 178.710 175.900 0.171 0.000 1.146 66 Y CA 2.218 60.422 58.100 0.173 0.000 1.182 66 Y CB -0.780 37.783 38.460 0.173 0.000 0.983 66 Y HN 0.382 nan 8.280 nan 0.000 0.524 67 H N 0.025 119.223 119.070 0.212 0.000 2.321 67 H HA -0.147 4.410 4.556 0.001 0.000 0.300 67 H C 2.151 177.440 175.328 -0.065 0.000 1.087 67 H CA 2.703 58.816 56.048 0.108 0.000 1.319 67 H CB -0.737 29.095 29.762 0.117 0.000 1.379 67 H HN 0.223 nan 8.280 nan 0.000 0.501 68 V N -1.676 118.015 119.914 -0.371 0.000 3.141 68 V HA -0.065 4.055 4.120 0.001 0.000 0.265 68 V C 1.752 177.551 176.094 -0.491 0.000 1.126 68 V CA 1.322 63.306 62.300 -0.526 0.000 1.141 68 V CB -0.396 31.067 31.823 -0.599 0.000 0.743 68 V HN 0.338 nan 8.190 nan 0.000 0.492 69 M N -0.026 119.263 119.600 -0.518 0.000 2.567 69 M HA 0.229 4.710 4.480 0.001 0.000 0.261 69 M C 1.793 177.664 176.300 -0.715 0.000 1.180 69 M CA 1.287 56.200 55.300 -0.644 0.000 1.143 69 M CB -0.724 31.399 32.600 -0.795 0.000 1.319 69 M HN 0.530 nan 8.290 nan 0.000 0.490 70 H N -0.765 118.047 119.070 -0.430 0.000 2.695 70 H HA 0.184 4.740 4.556 0.001 0.000 0.267 70 H C -0.180 175.031 175.328 -0.195 0.000 0.973 70 H CA -0.260 55.581 56.048 -0.346 0.000 1.223 70 H CB 0.388 29.836 29.762 -0.523 0.000 1.442 70 H HN 0.153 nan 8.280 nan 0.000 0.478 71 D N 0.785 121.141 120.400 -0.072 0.000 2.382 71 D HA 0.065 4.706 4.640 0.001 0.000 0.245 71 D C 0.823 177.078 176.300 -0.076 0.000 1.120 71 D CA 0.157 54.140 54.000 -0.029 0.000 0.890 71 D CB 1.402 42.220 40.800 0.031 0.000 1.201 71 D HN 0.173 nan 8.370 nan 0.000 0.433 72 K N 0.840 121.227 120.400 -0.022 0.000 2.044 72 K HA -0.019 4.302 4.320 0.001 0.000 0.204 72 K C 0.784 177.366 176.600 -0.030 0.000 1.045 72 K CA 0.222 56.491 56.287 -0.029 0.000 0.951 72 K CB 0.050 32.547 32.500 -0.006 0.000 0.738 72 K HN 0.340 nan 8.250 nan 0.000 0.443 73 N N 2.415 121.113 118.700 -0.002 0.000 2.434 73 N HA -0.030 4.711 4.740 0.001 0.000 0.273 73 N C -1.242 174.266 175.510 -0.004 0.000 1.210 73 N CA 0.568 53.618 53.050 0.001 0.000 0.992 73 N CB 0.194 38.695 38.487 0.023 0.000 1.355 73 N HN 0.193 nan 8.380 nan 0.000 0.495 74 T N -0.495 114.028 114.554 -0.052 0.000 2.864 74 T HA 0.235 4.585 4.350 0.001 0.000 0.299 74 T C 0.939 175.552 174.700 -0.145 0.000 1.166 74 T CA -0.912 61.138 62.100 -0.083 0.000 1.007 74 T CB 2.138 70.930 68.868 -0.126 0.000 1.219 74 T HN 0.233 nan 8.240 nan 0.000 0.506 75 K N -0.479 119.775 120.400 -0.243 0.000 2.031 75 K HA 0.127 4.447 4.320 0.001 0.000 0.205 75 K C -0.279 175.971 176.600 -0.583 0.000 1.049 75 K CA 0.991 56.987 56.287 -0.484 0.000 0.939 75 K CB -0.048 32.004 32.500 -0.747 0.000 0.717 75 K HN 0.519 nan 8.250 nan 0.000 0.438 76 F N 0.999 120.868 119.950 -0.135 0.000 2.525 76 F HA 0.356 4.884 4.527 0.001 0.000 0.346 76 F C 0.183 175.914 175.800 -0.115 0.000 1.072 76 F CA -0.977 56.946 58.000 -0.128 0.000 1.033 76 F CB 0.638 39.517 39.000 -0.201 0.000 1.324 76 F HN -0.333 nan 8.300 nan 0.000 0.491 77 K N 0.571 121.047 120.400 0.127 0.000 2.270 77 K HA 0.445 4.766 4.320 0.001 0.000 0.276 77 K C -0.267 176.299 176.600 -0.056 0.000 1.023 77 K CA -0.379 55.916 56.287 0.014 0.000 0.955 77 K CB 0.900 33.411 32.500 0.019 0.000 0.975 77 K HN 0.722 nan 8.250 nan 0.000 0.471 78 S N 0.279 115.909 115.700 -0.116 0.000 2.689 78 S HA 0.215 4.685 4.470 0.001 0.000 0.306 78 S C 1.208 175.667 174.600 -0.235 0.000 1.104 78 S CA -1.058 57.019 58.200 -0.205 0.000 0.973 78 S CB 1.120 64.174 63.200 -0.245 0.000 1.121 78 S HN 0.731 nan 8.310 nan 0.000 0.523 79 C N 0.704 119.802 119.300 -0.337 0.000 2.393 79 C HA -0.091 4.370 4.460 0.001 0.000 0.276 79 C C 2.673 177.390 174.990 -0.455 0.000 1.215 79 C CA 0.890 59.641 59.018 -0.445 0.000 1.743 79 C CB -1.735 25.690 27.740 -0.525 0.000 2.044 79 C HN 0.759 nan 8.230 nan 0.000 0.464 80 V N 1.486 121.201 119.914 -0.332 0.000 2.427 80 V HA -0.055 4.066 4.120 0.001 0.000 0.248 80 V C 2.716 178.758 176.094 -0.086 0.000 1.051 80 V CA 2.275 64.461 62.300 -0.189 0.000 1.048 80 V CB -1.616 30.130 31.823 -0.129 0.000 0.666 80 V HN 0.680 nan 8.190 nan 0.000 0.456 81 G N -1.077 107.664 108.800 -0.098 0.000 2.491 81 G HA2 -0.372 3.588 3.960 0.001 0.000 0.218 81 G HA3 -0.372 3.588 3.960 0.001 0.000 0.218 81 G C 1.919 176.816 174.900 -0.005 0.000 1.180 81 G CA 1.362 46.432 45.100 -0.049 0.000 0.774 81 G HN 0.553 nan 8.290 nan 0.000 0.562 82 C N -0.067 119.237 119.300 0.007 0.000 2.457 82 C HA 0.092 4.553 4.460 0.001 0.000 0.278 82 C C 2.459 177.537 174.990 0.145 0.000 1.309 82 C CA 1.013 60.072 59.018 0.068 0.000 1.735 82 C CB -1.378 26.410 27.740 0.081 0.000 1.992 82 C HN 0.608 nan 8.230 nan 0.000 0.493 83 H N -0.641 118.412 119.070 -0.029 0.000 2.518 83 H HA -0.079 4.478 4.556 0.001 0.000 0.289 83 H C 2.146 177.460 175.328 -0.023 0.000 1.051 83 H CA 1.351 57.384 56.048 -0.025 0.000 1.280 83 H CB 0.312 30.052 29.762 -0.036 0.000 1.380 83 H HN 0.427 nan 8.280 nan 0.000 0.566 84 V N 1.071 121.041 119.914 0.094 0.000 2.453 84 V HA -0.171 3.949 4.120 0.001 0.000 0.247 84 V C 2.116 178.224 176.094 0.023 0.000 1.048 84 V CA 1.410 63.736 62.300 0.043 0.000 1.049 84 V CB -0.082 31.757 31.823 0.026 0.000 0.672 84 V HN 0.445 nan 8.190 nan 0.000 0.457 85 E N 0.351 120.566 120.200 0.024 0.000 2.028 85 E HA -0.139 4.211 4.350 0.001 0.000 0.191 85 E C 2.385 178.985 176.600 0.000 0.000 0.988 85 E CA 1.223 57.630 56.400 0.012 0.000 0.799 85 E CB -0.875 28.834 29.700 0.016 0.000 0.755 85 E HN 0.447 nan 8.360 nan 0.000 0.447 86 V N 2.182 122.093 119.914 -0.004 0.000 2.317 86 V HA -0.301 3.820 4.120 0.001 0.000 0.251 86 V C 2.507 178.572 176.094 -0.048 0.000 1.065 86 V CA 2.234 64.511 62.300 -0.038 0.000 1.049 86 V CB -0.965 30.805 31.823 -0.087 0.000 0.651 86 V HN 0.320 nan 8.190 nan 0.000 0.450 87 A N -1.504 121.292 122.820 -0.040 0.000 1.930 87 A HA 0.281 4.601 4.320 0.001 0.000 0.215 87 A C 2.225 179.797 177.584 -0.020 0.000 1.176 87 A CA 2.065 54.081 52.037 -0.035 0.000 0.632 87 A CB -0.694 18.292 19.000 -0.024 0.000 0.819 87 A HN 1.038 nan 8.150 nan 0.000 0.445 88 G N -1.187 107.606 108.800 -0.011 0.000 4.610 88 G HA2 -0.072 3.889 3.960 0.001 0.000 0.323 88 G HA3 -0.072 3.889 3.960 0.001 0.000 0.323 88 G C 1.133 176.031 174.900 -0.004 0.000 1.377 88 G CA 1.798 46.894 45.100 -0.007 0.000 1.023 88 G HN 1.880 nan 8.290 nan 0.000 0.755 89 A N -0.497 122.319 122.820 -0.006 0.000 2.736 89 A HA 0.521 4.842 4.320 0.001 0.000 0.222 89 A C 0.153 177.734 177.584 -0.005 0.000 1.267 89 A CA 1.358 53.393 52.037 -0.003 0.000 1.026 89 A CB 0.249 19.248 19.000 -0.002 0.000 1.281 89 A HN 0.960 nan 8.150 nan 0.000 0.577 90 D N 1.021 121.415 120.400 -0.009 0.000 2.493 90 D HA 0.392 5.032 4.640 0.001 0.000 0.240 90 D C 1.438 177.733 176.300 -0.009 0.000 1.142 90 D CA 0.823 54.816 54.000 -0.011 0.000 0.872 90 D CB 1.147 41.937 40.800 -0.017 0.000 1.173 90 D HN 0.326 nan 8.370 nan 0.000 0.467 91 A N 4.485 127.301 122.820 -0.006 0.000 1.849 91 A HA -0.150 4.170 4.320 0.001 0.000 0.217 91 A C 2.165 179.746 177.584 -0.005 0.000 1.202 91 A CA 2.476 54.510 52.037 -0.004 0.000 0.629 91 A CB -1.246 17.752 19.000 -0.003 0.000 0.834 91 A HN 0.735 nan 8.150 nan 0.000 0.447 92 A N -1.157 121.658 122.820 -0.009 0.000 1.933 92 A HA -0.140 4.181 4.320 0.001 0.000 0.218 92 A C 2.136 179.711 177.584 -0.016 0.000 1.175 92 A CA 1.898 53.928 52.037 -0.011 0.000 0.628 92 A CB -0.372 18.620 19.000 -0.013 0.000 0.814 92 A HN 0.382 nan 8.150 nan 0.000 0.444 93 K N 0.446 120.833 120.400 -0.022 0.000 2.002 93 K HA -0.156 4.164 4.320 0.001 0.000 0.209 93 K C 1.882 178.469 176.600 -0.022 0.000 1.048 93 K CA 1.880 58.147 56.287 -0.033 0.000 0.930 93 K CB -0.431 32.045 32.500 -0.040 0.000 0.714 93 K HN 0.810 nan 8.250 nan 0.000 0.438 94 K N 0.746 121.140 120.400 -0.009 0.000 2.555 94 K HA -0.044 4.276 4.320 0.001 0.000 0.193 94 K C 1.836 178.442 176.600 0.011 0.000 1.032 94 K CA 1.023 57.313 56.287 0.004 0.000 1.004 94 K CB 0.186 32.690 32.500 0.007 0.000 0.804 94 K HN -0.036 nan 8.250 nan 0.000 0.496 95 K N 0.735 121.138 120.400 0.006 0.000 2.276 95 K HA -0.062 4.258 4.320 0.001 0.000 0.198 95 K C 0.882 177.489 176.600 0.012 0.000 1.052 95 K CA 1.008 57.302 56.287 0.011 0.000 0.984 95 K CB 0.298 32.802 32.500 0.007 0.000 0.836 95 K HN 0.054 nan 8.250 nan 0.000 0.490 96 D N -0.120 120.282 120.400 0.003 0.000 2.366 96 D HA 0.091 4.732 4.640 0.001 0.000 0.205 96 D C 1.376 177.682 176.300 0.009 0.000 1.022 96 D CA 0.386 54.387 54.000 0.002 0.000 0.868 96 D CB 0.490 41.282 40.800 -0.013 0.000 0.953 96 D HN 0.154 nan 8.370 nan 0.000 0.514 97 L N -0.644 120.588 121.223 0.016 0.000 2.638 97 L HA 0.215 4.555 4.340 0.001 0.000 0.232 97 L C 1.226 178.178 176.870 0.136 0.000 1.099 97 L CA 0.872 55.758 54.840 0.076 0.000 0.883 97 L CB 0.468 42.508 42.059 -0.031 0.000 1.136 97 L HN 0.081 nan 8.230 nan 0.000 0.492 98 T N -4.673 109.920 114.554 0.066 0.000 3.041 98 T HA 0.211 4.561 4.350 0.001 0.000 0.276 98 T C 0.861 175.587 174.700 0.043 0.000 0.948 98 T CA 0.060 62.191 62.100 0.052 0.000 0.885 98 T CB 0.396 69.293 68.868 0.048 0.000 1.175 98 T HN 0.076 nan 8.240 nan 0.000 0.529 99 G N 0.222 109.047 108.800 0.041 0.000 2.415 99 G HA2 0.407 4.368 3.960 0.001 0.000 0.269 99 G HA3 0.407 4.368 3.960 0.001 0.000 0.269 99 G C 0.995 175.938 174.900 0.071 0.000 1.209 99 G CA -0.397 44.732 45.100 0.049 0.000 0.835 99 G HN 0.407 nan 8.290 nan 0.000 0.534 100 C N 1.063 120.419 119.300 0.093 0.000 2.450 100 C HA 0.035 4.496 4.460 0.001 0.000 0.279 100 C C 2.602 177.683 174.990 0.152 0.000 1.335 100 C CA 0.415 59.523 59.018 0.149 0.000 1.749 100 C CB -0.522 27.296 27.740 0.129 0.000 1.963 100 C HN 0.824 nan 8.230 nan 0.000 0.501 101 K N 1.166 121.624 120.400 0.096 0.000 2.067 101 K HA -0.055 4.266 4.320 0.001 0.000 0.203 101 K C 2.174 178.820 176.600 0.077 0.000 1.048 101 K CA 0.790 57.126 56.287 0.081 0.000 0.954 101 K CB -0.135 32.397 32.500 0.052 0.000 0.737 101 K HN 0.381 nan 8.250 nan 0.000 0.444 102 K N 1.700 122.136 120.400 0.059 0.000 2.044 102 K HA -0.038 4.282 4.320 0.001 0.000 0.204 102 K C 0.588 177.213 176.600 0.042 0.000 1.049 102 K CA 0.627 56.941 56.287 0.044 0.000 0.945 102 K CB -0.053 32.466 32.500 0.030 0.000 0.724 102 K HN 0.153 nan 8.250 nan 0.000 0.440 103 S N 1.164 116.885 115.700 0.036 0.000 2.574 103 S HA -0.124 4.346 4.470 0.001 0.000 0.302 103 S C 0.343 174.942 174.600 -0.001 0.000 1.270 103 S CA 0.510 58.714 58.200 0.007 0.000 1.040 103 S CB 0.429 63.610 63.200 -0.031 0.000 0.767 103 S HN 0.313 nan 8.310 nan 0.000 0.494 104 K N 1.778 122.172 120.400 -0.011 0.000 2.417 104 K HA 0.148 4.469 4.320 0.001 0.000 0.196 104 K C 1.434 178.015 176.600 -0.031 0.000 1.023 104 K CA 0.198 56.482 56.287 -0.004 0.000 1.122 104 K CB -0.348 32.155 32.500 0.004 0.000 0.850 104 K HN 0.676 nan 8.250 nan 0.000 0.521 105 C N 0.269 119.497 119.300 -0.119 0.000 2.440 105 C HA -0.070 4.391 4.460 0.001 0.000 0.278 105 C C 1.145 176.036 174.990 -0.165 0.000 1.295 105 C CA 0.483 59.379 59.018 -0.204 0.000 1.738 105 C CB -0.868 26.634 27.740 -0.397 0.000 1.987 105 C HN 0.462 nan 8.230 nan 0.000 0.492 106 H N 1.494 120.581 119.070 0.028 0.000 2.820 106 H HA 0.351 4.908 4.556 0.001 0.000 0.248 106 H C 0.252 175.601 175.328 0.035 0.000 1.714 106 H CA 0.024 56.095 56.048 0.038 0.000 1.334 106 H CB -0.284 29.509 29.762 0.051 0.000 1.693 106 H HN 0.680 nan 8.280 nan 0.000 0.548 107 E N 0.000 120.275 120.200 0.125 0.000 2.725 107 E HA 0.000 4.351 4.350 0.001 0.000 0.291 107 E CA 0.000 56.451 56.400 0.085 0.000 0.976 107 E CB 0.000 29.740 29.700 0.066 0.000 0.812 107 E HN 0.000 nan 8.360 nan 0.000 0.440