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 2ifg_1_F DATA FIRST_RESID 2 DATA SEQUENCE SSHPIFHRGE FSVcDSVSVW VGDKTTATDI KGKEVMVLGE VNINNSVFKQ DATA SEQUENCE YFFETKcRDX XXXXXGcRGI DSKHWNSYcT TTHTFVKALT MDGKQAAWRF DATA SEQUENCE IRIDTAcVcV LSRKA 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.718 174.600 0.196 0.000 1.055 2 S CA 0.000 58.134 58.200 -0.110 0.000 1.107 2 S CB 0.000 63.003 63.200 -0.328 0.000 0.593 3 S N 1.076 116.936 115.700 0.267 0.000 2.556 3 S HA 0.226 4.697 4.470 0.002 0.000 0.216 3 S C 0.405 175.156 174.600 0.251 0.000 0.970 3 S CA -0.275 58.051 58.200 0.209 0.000 0.912 3 S CB -0.215 63.049 63.200 0.107 0.000 0.790 3 S HN 0.700 nan 8.310 nan 0.000 0.504 4 H N 2.028 121.296 119.070 0.329 0.000 2.848 4 H HA 0.138 4.695 4.556 0.002 0.000 0.341 4 H C -1.834 173.540 175.328 0.078 0.000 1.060 4 H CA -0.989 55.128 56.048 0.115 0.000 1.444 4 H CB 1.402 31.120 29.762 -0.072 0.000 1.446 4 H HN 0.119 nan 8.280 nan 0.000 0.583 5 P HA -0.222 nan 4.420 nan 0.000 0.216 5 P C 1.886 179.247 177.300 0.101 0.000 1.154 5 P CA 0.736 63.795 63.100 -0.068 0.000 0.865 5 P CB 0.253 31.833 31.700 -0.200 0.000 0.789 6 I N -1.592 119.076 120.570 0.164 0.000 2.315 6 I HA -0.220 3.952 4.170 0.002 0.000 0.251 6 I C 1.524 177.661 176.117 0.033 0.000 1.125 6 I CA 1.672 62.988 61.300 0.028 0.000 1.392 6 I CB -0.939 37.011 38.000 -0.084 0.000 1.065 6 I HN -0.091 nan 8.210 nan 0.000 0.424 7 F N -0.684 119.439 119.950 0.288 0.000 2.641 7 F HA -0.162 4.366 4.527 0.002 0.000 0.298 7 F C 2.375 178.404 175.800 0.380 0.000 1.146 7 F CA 1.151 59.327 58.000 0.293 0.000 1.464 7 F CB -0.723 38.397 39.000 0.200 0.000 1.101 7 F HN 0.291 nan 8.300 nan 0.000 0.585 8 H N -0.926 118.361 119.070 0.362 0.000 2.545 8 H HA 0.303 4.861 4.556 0.002 0.000 0.251 8 H C 1.637 177.116 175.328 0.251 0.000 0.934 8 H CA 0.488 56.724 56.048 0.314 0.000 1.116 8 H CB 0.394 30.264 29.762 0.180 0.000 1.439 8 H HN -0.098 nan 8.280 nan 0.000 0.445 9 R N 0.574 121.155 120.500 0.136 0.000 2.388 9 R HA 0.258 4.599 4.340 0.002 0.000 0.247 9 R C 0.491 176.672 176.300 -0.197 0.000 0.931 9 R CA 0.269 56.351 56.100 -0.030 0.000 1.082 9 R CB 0.977 31.295 30.300 0.031 0.000 1.135 9 R HN 0.146 nan 8.270 nan 0.000 0.525 10 G N 0.960 109.560 108.800 -0.334 0.000 2.599 10 G HA2 0.095 4.056 3.960 0.002 0.000 0.264 10 G HA3 0.095 4.056 3.960 0.002 0.000 0.264 10 G C -0.555 173.735 174.900 -1.015 0.000 1.200 10 G CA -0.532 44.242 45.100 -0.544 0.000 0.896 10 G HN 0.121 nan 8.290 nan 0.000 0.536 11 E N -0.195 119.611 120.200 -0.656 0.000 2.167 11 E HA 0.315 4.667 4.350 0.002 0.000 0.284 11 E C -0.932 175.383 176.600 -0.474 0.000 1.016 11 E CA -0.074 56.007 56.400 -0.531 0.000 0.817 11 E CB 1.079 30.630 29.700 -0.247 0.000 1.080 11 E HN 0.227 nan 8.360 nan 0.000 0.397 12 F N 0.387 120.322 119.950 -0.026 0.000 2.497 12 F HA 0.322 4.850 4.527 0.002 0.000 0.331 12 F C 0.855 176.639 175.800 -0.027 0.000 1.060 12 F CA -1.011 56.977 58.000 -0.019 0.000 0.989 12 F CB 1.146 40.136 39.000 -0.017 0.000 1.245 12 F HN 0.168 nan 8.300 nan 0.000 0.486 13 S N 0.373 116.188 115.700 0.193 0.000 2.610 13 S HA 0.236 4.708 4.470 0.002 0.000 0.273 13 S C 0.790 175.426 174.600 0.059 0.000 1.274 13 S CA -0.641 57.606 58.200 0.078 0.000 1.023 13 S CB 1.865 65.092 63.200 0.045 0.000 0.962 13 S HN 0.607 nan 8.310 nan 0.000 0.523 14 V N 1.228 121.150 119.914 0.013 0.000 2.649 14 V HA 0.118 4.239 4.120 0.002 0.000 0.248 14 V C 0.182 176.260 176.094 -0.026 0.000 1.054 14 V CA 1.144 63.437 62.300 -0.011 0.000 1.073 14 V CB 0.019 31.818 31.823 -0.040 0.000 0.699 14 V HN 0.887 nan 8.190 nan 0.000 0.463 15 c N 1.390 119.971 118.600 -0.031 0.000 2.482 15 c HA 0.550 5.122 4.570 0.002 0.000 0.317 15 c C -0.918 173.153 174.090 -0.031 0.000 1.197 15 c CA -1.329 54.976 56.329 -0.040 0.000 1.432 15 c CB 1.187 43.658 42.510 -0.065 0.000 2.062 15 c HN 0.512 nan 8.230 nan 0.000 0.471 16 D N 2.218 122.601 120.400 -0.027 0.000 2.256 16 D HA 0.485 5.126 4.640 0.002 0.000 0.250 16 D C 0.069 176.346 176.300 -0.039 0.000 1.093 16 D CA 0.334 54.320 54.000 -0.024 0.000 0.882 16 D CB 1.591 42.380 40.800 -0.018 0.000 1.185 16 D HN 0.699 nan 8.370 nan 0.000 0.437 17 S N 0.111 115.785 115.700 -0.044 0.000 2.715 17 S HA 0.772 5.243 4.470 0.002 0.000 0.307 17 S C -0.586 173.972 174.600 -0.069 0.000 1.119 17 S CA -0.878 57.282 58.200 -0.067 0.000 0.937 17 S CB 2.131 65.280 63.200 -0.085 0.000 1.150 17 S HN 0.294 nan 8.310 nan 0.000 0.521 18 V N 0.183 120.038 119.914 -0.099 0.000 2.888 18 V HA 0.766 4.887 4.120 0.002 0.000 0.309 18 V C -1.316 174.670 176.094 -0.180 0.000 1.114 18 V CA -0.259 61.978 62.300 -0.105 0.000 0.940 18 V CB 2.162 33.936 31.823 -0.082 0.000 1.021 18 V HN 1.062 nan 8.190 nan 0.000 0.426 19 S N 4.370 119.940 115.700 -0.216 0.000 2.473 19 S HA 0.886 5.357 4.470 0.002 0.000 0.307 19 S C -0.654 173.723 174.600 -0.372 0.000 1.094 19 S CA -0.338 57.613 58.200 -0.416 0.000 1.070 19 S CB 1.539 64.455 63.200 -0.473 0.000 1.019 19 S HN 1.453 nan 8.310 nan 0.000 0.480 20 V N -0.127 119.509 119.914 -0.462 0.000 3.159 20 V HA 0.713 4.835 4.120 0.002 0.000 0.308 20 V C -1.942 173.983 176.094 -0.281 0.000 1.190 20 V CA -1.381 60.758 62.300 -0.268 0.000 1.037 20 V CB 1.246 33.013 31.823 -0.093 0.000 1.060 20 V HN 0.905 nan 8.190 nan 0.000 0.437 21 W N 0.974 122.282 121.300 0.013 0.000 2.331 21 W HA 0.709 5.370 4.660 0.002 0.000 0.306 21 W C -0.372 176.211 176.519 0.106 0.000 1.162 21 W CA -0.612 56.767 57.345 0.056 0.000 1.232 21 W CB 1.834 31.251 29.460 -0.073 0.000 1.235 21 W HN 0.523 nan 8.180 nan 0.000 0.479 22 V N 3.728 123.919 119.914 0.460 0.000 2.370 22 V HA 0.497 4.618 4.120 0.002 0.000 0.279 22 V C 0.597 176.982 176.094 0.485 0.000 1.029 22 V CA -0.191 62.343 62.300 0.389 0.000 0.870 22 V CB 1.148 33.171 31.823 0.335 0.000 0.984 22 V HN 0.854 nan 8.190 nan 0.000 0.451 23 G N 2.536 111.583 108.800 0.412 0.000 3.342 23 G HA2 0.087 4.049 3.960 0.002 0.000 0.252 23 G HA3 0.087 4.049 3.960 0.002 0.000 0.252 23 G C 0.451 175.411 174.900 0.101 0.000 1.011 23 G CA 0.273 45.534 45.100 0.268 0.000 0.869 23 G HN 0.739 nan 8.290 nan 0.000 0.514 24 D N 0.253 120.744 120.400 0.152 0.000 2.402 24 D HA 0.083 4.724 4.640 0.002 0.000 0.216 24 D C 0.493 176.863 176.300 0.117 0.000 1.128 24 D CA -0.377 53.684 54.000 0.102 0.000 0.833 24 D CB 0.243 41.101 40.800 0.096 0.000 0.971 24 D HN 0.163 nan 8.370 nan 0.000 0.503 25 K N 1.353 121.859 120.400 0.176 0.000 2.436 25 K HA 0.051 4.373 4.320 0.002 0.000 0.282 25 K C 1.093 177.783 176.600 0.150 0.000 1.044 25 K CA 0.416 56.816 56.287 0.189 0.000 1.028 25 K CB 0.708 33.396 32.500 0.314 0.000 0.919 25 K HN 0.074 nan 8.250 nan 0.000 0.474 26 T N -0.825 113.791 114.554 0.104 0.000 2.999 26 T HA 0.036 4.388 4.350 0.002 0.000 0.247 26 T C 0.730 175.472 174.700 0.070 0.000 1.012 26 T CA 0.473 62.622 62.100 0.081 0.000 1.048 26 T CB 0.070 68.973 68.868 0.058 0.000 1.020 26 T HN 0.619 nan 8.240 nan 0.000 0.478 27 T N -0.353 114.236 114.554 0.059 0.000 2.916 27 T HA 0.870 5.221 4.350 0.002 0.000 0.292 27 T C -0.673 174.044 174.700 0.029 0.000 1.064 27 T CA -0.332 61.793 62.100 0.042 0.000 1.011 27 T CB 1.955 70.841 68.868 0.031 0.000 1.152 27 T HN 0.891 nan 8.240 nan 0.000 0.510 28 A N 0.959 123.788 122.820 0.015 0.000 2.540 28 A HA 0.831 5.153 4.320 0.002 0.000 0.291 28 A C -0.389 177.197 177.584 0.003 0.000 1.083 28 A CA -0.607 51.426 52.037 -0.007 0.000 0.650 28 A CB 0.818 19.798 19.000 -0.034 0.000 1.292 28 A HN 1.625 nan 8.150 nan 0.000 0.435 29 T N -0.462 114.094 114.554 0.004 0.000 2.829 29 T HA 0.628 4.979 4.350 0.002 0.000 0.280 29 T C -0.380 174.361 174.700 0.068 0.000 0.999 29 T CA -0.092 62.023 62.100 0.024 0.000 0.983 29 T CB 1.094 69.969 68.868 0.013 0.000 0.968 29 T HN 0.880 nan 8.240 nan 0.000 0.446 30 D N 1.963 122.394 120.400 0.051 0.000 2.440 30 D HA 0.198 4.839 4.640 0.002 0.000 0.269 30 D C 1.205 177.508 176.300 0.005 0.000 1.249 30 D CA -1.055 52.974 54.000 0.049 0.000 1.055 30 D CB 0.313 41.121 40.800 0.013 0.000 1.104 30 D HN 0.300 nan 8.370 nan 0.000 0.561 31 I N -1.046 119.441 120.570 -0.137 0.000 2.700 31 I HA -0.143 4.028 4.170 0.002 0.000 0.261 31 I C 1.400 177.384 176.117 -0.221 0.000 1.219 31 I CA 1.361 62.419 61.300 -0.403 0.000 1.463 31 I CB -0.343 37.409 38.000 -0.413 0.000 1.092 31 I HN 0.332 nan 8.210 nan 0.000 0.452 32 K N -0.231 120.108 120.400 -0.101 0.000 2.374 32 K HA 0.384 4.705 4.320 0.002 0.000 0.196 32 K C 1.246 177.828 176.600 -0.030 0.000 1.023 32 K CA 0.632 56.882 56.287 -0.062 0.000 1.103 32 K CB 0.197 32.674 32.500 -0.039 0.000 0.848 32 K HN 0.302 nan 8.250 nan 0.000 0.528 33 G N 2.385 111.178 108.800 -0.011 0.000 2.157 33 G HA2 -0.326 3.636 3.960 0.002 0.000 0.248 33 G HA3 -0.326 3.636 3.960 0.002 0.000 0.248 33 G C -0.097 174.807 174.900 0.007 0.000 0.979 33 G CA 0.161 45.266 45.100 0.009 0.000 0.650 33 G HN 0.313 nan 8.290 nan 0.000 0.529 34 K N 1.089 121.491 120.400 0.005 0.000 2.201 34 K HA 0.433 4.755 4.320 0.002 0.000 0.278 34 K C 0.361 176.967 176.600 0.011 0.000 1.027 34 K CA -0.496 55.795 56.287 0.006 0.000 0.909 34 K CB 0.596 33.099 32.500 0.004 0.000 1.062 34 K HN 0.272 nan 8.250 nan 0.000 0.465 35 E N 4.105 124.311 120.200 0.010 0.000 2.292 35 E HA 0.059 4.410 4.350 0.002 0.000 0.265 35 E C -0.530 176.080 176.600 0.016 0.000 1.093 35 E CA -0.560 55.847 56.400 0.012 0.000 0.922 35 E CB 0.495 30.202 29.700 0.011 0.000 1.001 35 E HN 0.431 nan 8.360 nan 0.000 0.444 36 V N 1.568 121.494 119.914 0.020 0.000 3.046 36 V HA 0.553 4.675 4.120 0.002 0.000 0.316 36 V C -0.092 176.021 176.094 0.032 0.000 1.104 36 V CA -1.218 61.096 62.300 0.025 0.000 1.006 36 V CB 1.839 33.677 31.823 0.026 0.000 1.058 36 V HN 0.653 nan 8.190 nan 0.000 0.440 37 M N 2.131 121.754 119.600 0.039 0.000 2.233 37 M HA 0.525 5.006 4.480 0.002 0.000 0.355 37 M C -0.927 175.412 176.300 0.065 0.000 1.191 37 M CA -0.557 54.772 55.300 0.048 0.000 1.101 37 M CB 1.700 34.327 32.600 0.044 0.000 1.592 37 M HN 0.582 nan 8.290 nan 0.000 0.461 38 V N 5.133 125.096 119.914 0.080 0.000 2.370 38 V HA 0.313 4.434 4.120 0.002 0.000 0.283 38 V C 0.282 176.444 176.094 0.114 0.000 1.023 38 V CA -0.890 61.482 62.300 0.119 0.000 0.857 38 V CB 1.111 33.032 31.823 0.163 0.000 0.985 38 V HN 0.636 nan 8.190 nan 0.000 0.443 39 L N 3.556 124.848 121.223 0.116 0.000 2.476 39 L HA 0.351 4.692 4.340 0.002 0.000 0.255 39 L C 1.588 178.499 176.870 0.068 0.000 1.218 39 L CA 0.726 55.618 54.840 0.086 0.000 0.819 39 L CB 0.354 42.467 42.059 0.089 0.000 1.119 39 L HN 0.759 nan 8.230 nan 0.000 0.485 40 G N 0.175 108.990 108.800 0.025 0.000 2.986 40 G HA2 0.127 4.088 3.960 0.002 0.000 0.213 40 G HA3 0.127 4.088 3.960 0.002 0.000 0.213 40 G C 0.396 175.259 174.900 -0.062 0.000 1.156 40 G CA 0.002 45.085 45.100 -0.029 0.000 0.763 40 G HN 0.659 nan 8.290 nan 0.000 0.547 41 E N -1.501 118.693 120.200 -0.009 0.000 2.429 41 E HA 0.605 4.956 4.350 0.002 0.000 0.276 41 E C -1.837 174.798 176.600 0.058 0.000 0.953 41 E CA -0.834 55.569 56.400 0.004 0.000 0.787 41 E CB 3.125 32.819 29.700 -0.009 0.000 1.307 41 E HN -0.020 nan 8.360 nan 0.000 0.458 42 V N 0.942 120.910 119.914 0.090 0.000 3.048 42 V HA 0.436 4.557 4.120 0.002 0.000 0.303 42 V C -1.927 174.205 176.094 0.064 0.000 1.214 42 V CA -0.616 61.728 62.300 0.074 0.000 0.984 42 V CB 2.336 34.228 31.823 0.115 0.000 1.054 42 V HN 0.703 nan 8.190 nan 0.000 0.430 43 N N 4.048 122.734 118.700 -0.023 0.000 2.678 43 N HA 0.559 5.300 4.740 0.002 0.000 0.231 43 N C -1.039 174.405 175.510 -0.110 0.000 1.038 43 N CA -0.302 52.739 53.050 -0.016 0.000 0.932 43 N CB 0.470 38.939 38.487 -0.031 0.000 1.176 43 N HN 0.592 nan 8.380 nan 0.000 0.511 44 I N 2.600 123.113 120.570 -0.095 0.000 2.287 44 I HA 0.185 4.356 4.170 0.002 0.000 0.290 44 I C 0.424 176.486 176.117 -0.092 0.000 1.069 44 I CA -0.148 61.019 61.300 -0.222 0.000 1.237 44 I CB 0.105 37.831 38.000 -0.457 0.000 1.418 44 I HN 0.579 nan 8.210 nan 0.000 0.481 45 N N 6.060 124.703 118.700 -0.095 0.000 2.696 45 N HA -0.294 4.447 4.740 0.002 0.000 0.256 45 N C 0.613 176.124 175.510 0.002 0.000 1.031 45 N CA 0.841 53.863 53.050 -0.046 0.000 0.730 45 N CB -0.666 37.796 38.487 -0.042 0.000 0.894 45 N HN 1.054 nan 8.380 nan 0.000 0.544 46 N N -3.318 115.382 118.700 0.000 0.000 2.936 46 N HA -0.234 4.507 4.740 0.002 0.000 0.236 46 N C -1.059 174.480 175.510 0.049 0.000 0.930 46 N CA 1.167 54.226 53.050 0.015 0.000 0.966 46 N CB -0.992 37.499 38.487 0.005 0.000 1.090 46 N HN 0.189 nan 8.380 nan 0.000 0.592 47 S N 0.953 116.725 115.700 0.120 0.000 2.461 47 S HA 0.461 4.932 4.470 0.002 0.000 0.322 47 S C 0.257 175.035 174.600 0.297 0.000 1.063 47 S CA -0.315 58.007 58.200 0.204 0.000 1.120 47 S CB 1.162 64.614 63.200 0.421 0.000 0.968 47 S HN 0.598 nan 8.310 nan 0.000 0.467 48 V N 3.809 123.770 119.914 0.079 0.000 2.485 48 V HA 0.505 4.626 4.120 0.002 0.000 0.287 48 V C -0.749 175.325 176.094 -0.032 0.000 1.022 48 V CA 0.137 62.474 62.300 0.061 0.000 1.067 48 V CB -0.645 31.161 31.823 -0.027 0.000 0.967 48 V HN 0.583 nan 8.190 nan 0.000 0.479 49 F N 3.448 123.368 119.950 -0.049 0.000 2.508 49 F HA 0.605 5.134 4.527 0.002 0.000 0.325 49 F C 0.278 176.023 175.800 -0.091 0.000 1.090 49 F CA -1.018 56.950 58.000 -0.053 0.000 0.945 49 F CB 2.178 41.160 39.000 -0.030 0.000 1.156 49 F HN 0.601 nan 8.300 nan 0.000 0.463 50 K N 2.381 122.761 120.400 -0.035 0.000 2.258 50 K HA 0.244 4.566 4.320 0.002 0.000 0.284 50 K C -0.447 175.981 176.600 -0.286 0.000 1.051 50 K CA -0.463 55.695 56.287 -0.215 0.000 0.923 50 K CB 0.763 33.030 32.500 -0.388 0.000 1.046 50 K HN 0.672 nan 8.250 nan 0.000 0.474 51 Q N 3.106 122.739 119.800 -0.278 0.000 2.281 51 Q HA 0.092 4.433 4.340 0.002 0.000 0.267 51 Q C -1.537 174.107 176.000 -0.594 0.000 1.053 51 Q CA 0.281 55.880 55.803 -0.340 0.000 0.905 51 Q CB 0.330 28.947 28.738 -0.202 0.000 1.195 51 Q HN 0.474 nan 8.270 nan 0.000 0.398 52 Y N 2.944 122.943 120.300 -0.503 0.000 2.536 52 Y HA 0.562 5.114 4.550 0.002 0.000 0.347 52 Y C -0.956 174.647 175.900 -0.495 0.000 1.000 52 Y CA -1.050 56.828 58.100 -0.370 0.000 1.051 52 Y CB 1.364 39.718 38.460 -0.175 0.000 1.259 52 Y HN 0.477 nan 8.280 nan 0.000 0.468 53 F N 1.918 122.220 119.950 0.587 0.000 2.578 53 F HA 0.371 4.900 4.527 0.002 0.000 0.311 53 F C -0.965 175.152 175.800 0.529 0.000 1.094 53 F CA -1.370 56.924 58.000 0.490 0.000 0.923 53 F CB 1.320 40.484 39.000 0.273 0.000 1.230 53 F HN 0.241 nan 8.300 nan 0.000 0.450 54 F N 3.618 123.792 119.950 0.374 0.000 2.390 54 F HA 0.436 4.964 4.527 0.002 0.000 0.361 54 F C -0.221 175.536 175.800 -0.072 0.000 1.124 54 F CA -0.312 57.562 58.000 -0.209 0.000 1.149 54 F CB 0.285 39.038 39.000 -0.411 0.000 1.160 54 F HN 0.466 nan 8.300 nan 0.000 0.501 55 E N 3.880 123.785 120.200 -0.491 0.000 2.248 55 E HA 0.425 4.776 4.350 0.002 0.000 0.267 55 E C -1.082 175.195 176.600 -0.539 0.000 0.877 55 E CA -1.026 55.152 56.400 -0.370 0.000 0.759 55 E CB 2.057 31.676 29.700 -0.135 0.000 1.182 55 E HN 0.401 nan 8.360 nan 0.000 0.418 56 T N 2.275 116.589 114.554 -0.400 0.000 2.824 56 T HA 0.485 4.836 4.350 0.002 0.000 0.282 56 T C -0.453 174.111 174.700 -0.227 0.000 0.993 56 T CA -0.997 60.902 62.100 -0.336 0.000 0.967 56 T CB 1.182 69.872 68.868 -0.297 0.000 0.960 56 T HN 0.519 nan 8.240 nan 0.000 0.441 57 K N 0.007 120.296 120.400 -0.185 0.000 2.509 57 K HA 0.737 5.059 4.320 0.002 0.000 0.266 57 K C -0.946 175.586 176.600 -0.114 0.000 0.987 57 K CA -0.922 55.276 56.287 -0.148 0.000 0.868 57 K CB 0.779 33.208 32.500 -0.119 0.000 1.421 57 K HN 0.504 nan 8.250 nan 0.000 0.444 58 c N 1.638 120.182 118.600 -0.094 0.000 2.611 58 c HA 0.095 4.666 4.570 0.002 0.000 0.416 58 c C 1.682 175.741 174.090 -0.052 0.000 1.366 58 c CA -0.113 56.176 56.329 -0.067 0.000 1.761 58 c CB -0.537 41.945 42.510 -0.047 0.000 2.619 58 c HN 1.019 nan 8.230 nan 0.000 0.606 59 R N 1.539 122.013 120.500 -0.044 0.000 2.369 59 R HA -0.016 4.326 4.340 0.002 0.000 0.200 59 R C 0.775 177.060 176.300 -0.024 0.000 1.046 59 R CA 0.964 57.043 56.100 -0.035 0.000 1.057 59 R CB -0.683 29.598 30.300 -0.031 0.000 0.888 59 R HN 1.033 nan 8.270 nan 0.000 0.474 68 c N 0.301 118.911 118.600 0.017 0.000 2.520 68 c HA 0.738 5.309 4.570 0.002 0.000 0.376 68 c C 1.128 175.209 174.090 -0.014 0.000 1.268 68 c CA -0.799 55.520 56.329 -0.016 0.000 2.414 68 c CB 0.796 43.273 42.510 -0.054 0.000 2.521 68 c HN 0.871 nan 8.230 nan 0.000 0.618 69 R N 0.484 120.971 120.500 -0.021 0.000 2.491 69 R HA 0.408 4.749 4.340 0.002 0.000 0.283 69 R C 1.312 177.604 176.300 -0.014 0.000 1.072 69 R CA 1.285 57.373 56.100 -0.020 0.000 1.048 69 R CB -0.018 30.266 30.300 -0.027 0.000 0.983 69 R HN 1.234 nan 8.270 nan 0.000 0.450 70 G N 3.424 112.219 108.800 -0.008 0.000 2.184 70 G HA2 -0.293 3.669 3.960 0.002 0.000 0.264 70 G HA3 -0.293 3.669 3.960 0.002 0.000 0.264 70 G C 0.034 174.929 174.900 -0.009 0.000 0.975 70 G CA 0.211 45.310 45.100 -0.002 0.000 0.642 70 G HN 0.498 nan 8.290 nan 0.000 0.536 71 I N 1.490 122.054 120.570 -0.010 0.000 2.696 71 I HA 0.233 4.404 4.170 0.002 0.000 0.284 71 I C 0.664 176.808 176.117 0.046 0.000 1.129 71 I CA -1.044 60.252 61.300 -0.005 0.000 1.410 71 I CB 0.833 38.834 38.000 0.002 0.000 1.399 71 I HN 0.100 nan 8.210 nan 0.000 0.579 72 D N 3.736 124.191 120.400 0.093 0.000 2.435 72 D HA -0.010 4.632 4.640 0.002 0.000 0.230 72 D C 0.970 177.390 176.300 0.199 0.000 1.215 72 D CA 0.302 54.378 54.000 0.128 0.000 0.947 72 D CB 0.586 41.480 40.800 0.157 0.000 1.048 72 D HN 0.509 nan 8.370 nan 0.000 0.512 73 S N 3.455 119.228 115.700 0.121 0.000 2.555 73 S HA -0.101 4.370 4.470 0.002 0.000 0.230 73 S C 1.643 176.310 174.600 0.112 0.000 0.978 73 S CA 0.612 58.890 58.200 0.129 0.000 0.934 73 S CB 0.044 63.294 63.200 0.082 0.000 0.766 73 S HN 0.512 nan 8.310 nan 0.000 0.533 74 K N 0.100 120.547 120.400 0.078 0.000 2.025 74 K HA -0.082 4.239 4.320 0.002 0.000 0.207 74 K C 1.468 178.186 176.600 0.198 0.000 1.049 74 K CA 1.636 57.975 56.287 0.086 0.000 0.933 74 K CB -0.237 32.259 32.500 -0.006 0.000 0.714 74 K HN 0.621 nan 8.250 nan 0.000 0.438 75 H N -2.651 116.406 119.070 -0.022 0.000 2.575 75 H HA 0.068 4.625 4.556 0.001 0.000 0.267 75 H C -0.624 174.441 175.328 -0.439 0.000 0.966 75 H CA -0.484 55.406 56.048 -0.264 0.000 1.165 75 H CB 0.439 29.967 29.762 -0.391 0.000 1.433 75 H HN 0.103 nan 8.280 nan 0.000 0.544 76 W N 1.202 122.578 121.300 0.127 0.000 2.998 76 W HA 0.279 4.939 4.660 0.000 0.000 0.335 76 W C -0.843 175.715 176.519 0.065 0.000 1.110 76 W CA -0.911 56.483 57.345 0.082 0.000 1.230 76 W CB 0.771 30.270 29.460 0.066 0.000 1.405 76 W HN -0.147 nan 8.180 nan 0.000 0.493 77 N N 1.604 120.494 118.700 0.318 0.000 2.493 77 N HA 0.708 5.450 4.740 0.002 0.000 0.275 77 N C -0.545 175.122 175.510 0.262 0.000 1.186 77 N CA -0.184 53.001 53.050 0.225 0.000 0.978 77 N CB 1.361 39.952 38.487 0.172 0.000 1.184 77 N HN 0.416 nan 8.380 nan 0.000 0.487 78 S N -0.571 115.267 115.700 0.230 0.000 2.611 78 S HA 0.656 5.128 4.470 0.002 0.000 0.270 78 S C -1.800 172.967 174.600 0.278 0.000 1.131 78 S CA -1.051 57.273 58.200 0.207 0.000 0.826 78 S CB 0.878 64.128 63.200 0.082 0.000 1.095 78 S HN 0.657 nan 8.310 nan 0.000 0.461 79 Y N -2.472 117.834 120.300 0.010 0.000 2.677 79 Y HA 0.809 5.360 4.550 0.002 0.000 0.334 79 Y C -1.204 174.686 175.900 -0.015 0.000 1.196 79 Y CA -1.649 56.450 58.100 -0.001 0.000 1.059 79 Y CB 0.180 38.642 38.460 0.004 0.000 1.315 79 Y HN 0.914 nan 8.280 nan 0.000 0.455 80 c N 1.463 120.057 118.600 -0.008 0.000 2.365 80 c HA 0.870 5.442 4.570 0.002 0.000 0.351 80 c C 0.181 174.244 174.090 -0.045 0.000 1.240 80 c CA -0.068 56.198 56.329 -0.104 0.000 2.062 80 c CB 1.022 43.506 42.510 -0.044 0.000 2.387 80 c HN 0.855 nan 8.230 nan 0.000 0.537 81 T N 1.054 115.535 114.554 -0.121 0.000 2.894 81 T HA 0.448 4.799 4.350 0.002 0.000 0.309 81 T C -0.654 173.986 174.700 -0.101 0.000 1.208 81 T CA -0.236 61.837 62.100 -0.045 0.000 1.016 81 T CB 1.302 70.174 68.868 0.006 0.000 1.192 81 T HN 0.670 nan 8.240 nan 0.000 0.491 82 T N 3.819 118.309 114.554 -0.106 0.000 2.779 82 T HA 0.479 4.830 4.350 0.002 0.000 0.296 82 T C 0.585 175.060 174.700 -0.375 0.000 0.938 82 T CA -0.402 61.567 62.100 -0.217 0.000 1.119 82 T CB 0.329 69.070 68.868 -0.212 0.000 0.891 82 T HN 0.791 nan 8.240 nan 0.000 0.526 83 T N 1.157 115.472 114.554 -0.399 0.000 2.952 83 T HA 0.649 5.000 4.350 0.002 0.000 0.286 83 T C -0.467 173.857 174.700 -0.627 0.000 1.024 83 T CA -0.950 60.892 62.100 -0.429 0.000 1.029 83 T CB 0.942 69.697 68.868 -0.189 0.000 1.094 83 T HN 0.624 nan 8.240 nan 0.000 0.515 84 H N -0.728 118.238 119.070 -0.174 0.000 2.771 84 H HA 0.840 5.397 4.556 0.002 0.000 0.344 84 H C 0.111 175.265 175.328 -0.291 0.000 1.260 84 H CA -0.789 55.109 56.048 -0.250 0.000 1.276 84 H CB 1.501 31.058 29.762 -0.342 0.000 1.881 84 H HN 0.826 nan 8.280 nan 0.000 0.615 85 T N -0.241 114.190 114.554 -0.205 0.000 2.883 85 T HA 0.526 4.878 4.350 0.002 0.000 0.296 85 T C -1.706 172.773 174.700 -0.368 0.000 1.117 85 T CA -0.664 61.308 62.100 -0.213 0.000 1.006 85 T CB 0.526 69.357 68.868 -0.062 0.000 1.191 85 T HN 0.271 nan 8.240 nan 0.000 0.508 86 F N 1.933 121.875 119.950 -0.013 0.000 2.444 86 F HA 0.718 5.246 4.527 0.002 0.000 0.342 86 F C -0.107 175.764 175.800 0.119 0.000 1.121 86 F CA -0.602 57.394 58.000 -0.007 0.000 0.997 86 F CB 1.865 40.782 39.000 -0.140 0.000 1.130 86 F HN 0.210 nan 8.300 nan 0.000 0.454 87 V N 3.227 123.364 119.914 0.372 0.000 2.789 87 V HA 0.375 4.496 4.120 0.002 0.000 0.311 87 V C -0.330 175.844 176.094 0.134 0.000 1.073 87 V CA -1.322 61.169 62.300 0.319 0.000 0.921 87 V CB 2.145 34.064 31.823 0.160 0.000 1.009 87 V HN 0.427 nan 8.190 nan 0.000 0.426 88 K N 2.620 122.890 120.400 -0.216 0.000 2.448 88 K HA 0.640 4.961 4.320 0.002 0.000 0.278 88 K C -0.210 175.932 176.600 -0.763 0.000 1.009 88 K CA 0.658 56.400 56.287 -0.908 0.000 0.995 88 K CB 0.772 32.505 32.500 -1.278 0.000 0.917 88 K HN 1.029 nan 8.250 nan 0.000 0.481 89 A N 3.265 125.568 122.820 -0.862 0.000 2.589 89 A HA 0.477 4.799 4.320 0.002 0.000 0.296 89 A C -1.860 175.581 177.584 -0.239 0.000 1.062 89 A CA -0.837 50.938 52.037 -0.436 0.000 0.686 89 A CB 0.900 19.925 19.000 0.043 0.000 1.282 89 A HN 0.523 nan 8.150 nan 0.000 0.404 90 L N 2.542 123.911 121.223 0.243 0.000 2.385 90 L HA 0.551 4.893 4.340 0.002 0.000 0.281 90 L C 0.811 177.810 176.870 0.215 0.000 1.106 90 L CA 1.094 56.193 54.840 0.432 0.000 0.856 90 L CB 0.240 42.586 42.059 0.477 0.000 1.186 90 L HN 0.980 nan 8.230 nan 0.000 0.453 91 T N 2.471 117.119 114.554 0.156 0.000 2.807 91 T HA 0.719 5.070 4.350 0.002 0.000 0.277 91 T C -0.350 174.402 174.700 0.086 0.000 1.006 91 T CA -1.103 61.058 62.100 0.101 0.000 1.006 91 T CB 1.506 70.411 68.868 0.062 0.000 1.274 91 T HN 0.343 nan 8.240 nan 0.000 0.569 92 M N 1.861 121.499 119.600 0.064 0.000 2.271 92 M HA 0.422 4.903 4.480 0.002 0.000 0.285 92 M C -1.905 174.419 176.300 0.039 0.000 1.059 92 M CA -0.423 54.908 55.300 0.051 0.000 0.940 92 M CB 1.444 34.072 32.600 0.048 0.000 1.636 92 M HN 1.077 nan 8.290 nan 0.000 0.460 93 D N 2.563 122.984 120.400 0.035 0.000 2.346 93 D HA 0.584 5.225 4.640 0.002 0.000 0.255 93 D C 0.542 176.857 176.300 0.024 0.000 1.276 93 D CA 0.523 54.539 54.000 0.027 0.000 0.941 93 D CB 0.741 41.557 40.800 0.026 0.000 1.199 93 D HN 0.919 nan 8.370 nan 0.000 0.537 94 G N 3.587 112.400 108.800 0.022 0.000 2.512 94 G HA2 -0.301 3.661 3.960 0.002 0.000 0.254 94 G HA3 -0.301 3.661 3.960 0.002 0.000 0.254 94 G C 0.161 175.073 174.900 0.020 0.000 1.199 94 G CA 0.197 45.309 45.100 0.019 0.000 0.941 94 G HN 0.570 nan 8.290 nan 0.000 0.569 95 K N 0.909 121.319 120.400 0.018 0.000 2.627 95 K HA 0.422 4.743 4.320 0.002 0.000 0.212 95 K C 0.414 177.026 176.600 0.020 0.000 1.041 95 K CA 0.375 56.673 56.287 0.018 0.000 1.205 95 K CB 0.467 32.975 32.500 0.013 0.000 0.936 95 K HN 0.315 nan 8.250 nan 0.000 0.489 96 Q N 1.256 121.071 119.800 0.025 0.000 2.506 96 Q HA 0.411 4.752 4.340 0.002 0.000 0.242 96 Q C -0.738 175.286 176.000 0.041 0.000 1.060 96 Q CA -0.406 55.414 55.803 0.030 0.000 0.826 96 Q CB 1.279 30.034 28.738 0.028 0.000 1.169 96 Q HN 0.336 nan 8.270 nan 0.000 0.521 97 A N 1.640 124.485 122.820 0.043 0.000 2.409 97 A HA 0.743 5.064 4.320 0.002 0.000 0.267 97 A C -0.264 177.366 177.584 0.078 0.000 1.127 97 A CA 0.098 52.172 52.037 0.061 0.000 0.795 97 A CB 0.370 19.400 19.000 0.051 0.000 1.061 97 A HN 0.641 nan 8.150 nan 0.000 0.502 98 A N 2.309 125.196 122.820 0.112 0.000 2.527 98 A HA 0.649 4.971 4.320 0.002 0.000 0.293 98 A C -0.856 176.884 177.584 0.259 0.000 1.117 98 A CA -0.492 51.632 52.037 0.145 0.000 0.723 98 A CB 0.888 19.946 19.000 0.096 0.000 1.313 98 A HN 1.071 nan 8.150 nan 0.000 0.411 99 W N 3.153 124.426 121.300 -0.044 0.000 2.120 99 W HA 0.320 4.982 4.660 0.002 0.000 0.371 99 W C -0.426 176.016 176.519 -0.127 0.000 0.865 99 W CA -0.426 56.869 57.345 -0.083 0.000 1.529 99 W CB 0.255 29.657 29.460 -0.095 0.000 1.623 99 W HN 0.603 nan 8.180 nan 0.000 0.325 100 R N 2.780 123.167 120.500 -0.188 0.000 2.778 100 R HA 0.451 4.792 4.340 0.002 0.000 0.277 100 R C -1.034 175.067 176.300 -0.332 0.000 0.977 100 R CA -1.083 54.886 56.100 -0.219 0.000 0.950 100 R CB 1.264 31.533 30.300 -0.051 0.000 1.165 100 R HN 0.074 nan 8.270 nan 0.000 0.474 101 F N 2.445 122.300 119.950 -0.158 0.000 2.467 101 F HA 0.306 4.835 4.527 0.002 0.000 0.362 101 F C 1.019 176.803 175.800 -0.027 0.000 1.090 101 F CA -0.354 57.576 58.000 -0.116 0.000 1.202 101 F CB 0.555 39.477 39.000 -0.129 0.000 1.113 101 F HN 0.356 nan 8.300 nan 0.000 0.541 102 I N 0.528 121.232 120.570 0.224 0.000 3.023 102 I HA 0.616 4.787 4.170 0.002 0.000 0.312 102 I C -0.517 175.761 176.117 0.268 0.000 1.056 102 I CA -1.367 60.041 61.300 0.179 0.000 1.033 102 I CB 1.969 39.950 38.000 -0.032 0.000 1.233 102 I HN 0.402 nan 8.210 nan 0.000 0.462 103 R N 3.913 124.489 120.500 0.127 0.000 2.221 103 R HA 0.676 5.018 4.340 0.002 0.000 0.327 103 R C -0.990 175.192 176.300 -0.197 0.000 1.033 103 R CA -0.377 55.599 56.100 -0.207 0.000 0.887 103 R CB 0.733 30.895 30.300 -0.230 0.000 1.057 103 R HN 0.805 nan 8.270 nan 0.000 0.455 104 I N -0.072 120.384 120.570 -0.190 0.000 2.894 104 I HA 0.393 4.564 4.170 0.002 0.000 0.302 104 I C -0.940 175.164 176.117 -0.022 0.000 1.188 104 I CA -1.336 59.902 61.300 -0.103 0.000 1.014 104 I CB 2.305 40.189 38.000 -0.193 0.000 1.242 104 I HN 0.353 nan 8.210 nan 0.000 0.430 105 D N 3.033 123.422 120.400 -0.018 0.000 2.493 105 D HA 0.057 4.698 4.640 0.002 0.000 0.240 105 D C 0.493 176.695 176.300 -0.164 0.000 1.142 105 D CA 0.480 54.393 54.000 -0.146 0.000 0.872 105 D CB 1.751 42.464 40.800 -0.145 0.000 1.173 105 D HN 0.805 nan 8.370 nan 0.000 0.467 106 T N -0.762 113.672 114.554 -0.200 0.000 3.046 106 T HA 0.432 4.783 4.350 0.002 0.000 0.270 106 T C -0.255 174.362 174.700 -0.138 0.000 0.920 106 T CA 0.467 62.484 62.100 -0.139 0.000 0.874 106 T CB 0.372 69.189 68.868 -0.084 0.000 1.214 106 T HN 0.614 nan 8.240 nan 0.000 0.536 107 A N -0.318 122.395 122.820 -0.178 0.000 2.540 107 A HA 0.649 4.971 4.320 0.002 0.000 0.291 107 A C -1.599 175.884 177.584 -0.167 0.000 1.083 107 A CA -0.531 51.417 52.037 -0.147 0.000 0.650 107 A CB 0.840 19.772 19.000 -0.112 0.000 1.292 107 A HN 0.326 nan 8.150 nan 0.000 0.435 108 c N 1.549 120.070 118.600 -0.132 0.000 2.381 108 c HA 0.770 5.341 4.570 0.002 0.000 0.328 108 c C -0.411 173.609 174.090 -0.117 0.000 1.190 108 c CA 0.147 56.401 56.329 -0.126 0.000 1.369 108 c CB -0.416 42.032 42.510 -0.103 0.000 2.029 108 c HN 1.711 nan 8.230 nan 0.000 0.448 109 V N 3.575 123.408 119.914 -0.135 0.000 3.019 109 V HA 0.739 4.860 4.120 0.002 0.000 0.317 109 V C 0.071 176.053 176.094 -0.186 0.000 1.094 109 V CA -0.673 61.543 62.300 -0.140 0.000 1.000 109 V CB 1.158 32.901 31.823 -0.134 0.000 1.060 109 V HN 0.962 nan 8.190 nan 0.000 0.443 110 c N 2.807 121.295 118.600 -0.187 0.000 2.347 110 c HA 0.725 5.296 4.570 0.002 0.000 0.353 110 c C 0.122 174.036 174.090 -0.294 0.000 1.273 110 c CA -0.076 56.112 56.329 -0.235 0.000 1.861 110 c CB -0.384 42.022 42.510 -0.173 0.000 2.420 110 c HN 0.818 nan 8.230 nan 0.000 0.542 111 V N 8.172 127.806 119.914 -0.467 0.000 2.370 111 V HA 0.360 4.481 4.120 0.002 0.000 0.279 111 V C 0.004 175.952 176.094 -0.244 0.000 1.029 111 V CA -0.366 61.672 62.300 -0.437 0.000 0.870 111 V CB 1.044 32.386 31.823 -0.801 0.000 0.984 111 V HN 0.700 nan 8.190 nan 0.000 0.451 112 L N 4.185 125.321 121.223 -0.145 0.000 2.334 112 L HA 0.653 4.994 4.340 0.002 0.000 0.277 112 L C 0.343 177.300 176.870 0.144 0.000 1.075 112 L CA 0.685 55.475 54.840 -0.084 0.000 0.804 112 L CB 1.730 43.578 42.059 -0.352 0.000 1.174 112 L HN 0.729 nan 8.230 nan 0.000 0.438 113 S N 3.063 118.987 115.700 0.374 0.000 2.689 113 S HA 0.475 4.946 4.470 0.002 0.000 0.274 113 S C -0.585 174.304 174.600 0.481 0.000 1.176 113 S CA -0.881 57.563 58.200 0.406 0.000 1.014 113 S CB 0.627 63.989 63.200 0.270 0.000 1.071 113 S HN 0.564 nan 8.310 nan 0.000 0.478 114 R N 2.664 123.346 120.500 0.304 0.000 2.679 114 R HA 0.255 4.596 4.340 0.002 0.000 0.268 114 R C 0.283 176.532 176.300 -0.085 0.000 1.044 114 R CA 0.104 56.100 56.100 -0.173 0.000 1.105 114 R CB 0.482 30.594 30.300 -0.314 0.000 0.989 114 R HN 0.708 nan 8.270 nan 0.000 0.447 115 K N 1.148 121.446 120.400 -0.170 0.000 2.258 115 K HA 0.782 5.104 4.320 0.002 0.000 0.236 115 K C -0.675 175.852 176.600 -0.121 0.000 1.008 115 K CA -0.540 55.692 56.287 -0.092 0.000 0.869 115 K CB 1.733 34.204 32.500 -0.048 0.000 1.171 115 K HN 0.657 nan 8.250 nan 0.000 0.447 116 A N 0.000 122.775 122.820 -0.076 0.000 2.254 116 A HA 0.000 4.321 4.320 0.002 0.000 0.244 116 A CA 0.000 51.992 52.037 -0.074 0.000 0.836 116 A CB 0.000 18.938 19.000 -0.104 0.000 0.831 116 A HN 0.000 nan 8.150 nan 0.000 0.486