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 2w8c_1_B DATA FIRST_RESID 0 DATA SEQUENCE METFTVKMGA DSGLLQFEPA NVTVHPGDTV KWVNNKLPPH NILFDDKQVP DATA SEQUENCE GASKELADKL SHSQLMFSPG ESYEITFSSD FPAGTYTYYC APHRGAGMVG DATA SEQUENCE KITVEG 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.219 176.300 -0.134 0.000 1.140 0 M CA 0.000 55.255 55.300 -0.076 0.000 0.988 0 M CB 0.000 32.560 32.600 -0.066 0.000 1.302 1 E N 0.987 121.077 120.200 -0.185 0.000 2.191 1 E HA 0.729 5.082 4.350 0.005 0.000 0.274 1 E C -0.928 175.371 176.600 -0.503 0.000 0.948 1 E CA -0.438 55.717 56.400 -0.408 0.000 0.802 1 E CB 1.858 31.224 29.700 -0.557 0.000 1.137 1 E HN 0.603 nan 8.360 nan 0.000 0.397 2 T N 2.697 116.909 114.554 -0.568 0.000 2.786 2 T HA 0.475 4.828 4.350 0.005 0.000 0.283 2 T C -0.587 173.758 174.700 -0.591 0.000 0.992 2 T CA -0.490 61.342 62.100 -0.447 0.000 0.954 2 T CB 0.030 68.753 68.868 -0.241 0.000 0.934 2 T HN 0.153 nan 8.240 nan 0.000 0.440 3 F N 1.999 121.867 119.950 -0.138 0.000 2.388 3 F HA 0.369 4.896 4.527 -0.000 0.000 0.358 3 F C 1.106 176.781 175.800 -0.208 0.000 1.122 3 F CA -0.880 57.028 58.000 -0.154 0.000 1.056 3 F CB 1.107 40.007 39.000 -0.166 0.000 1.155 3 F HN 0.328 nan 8.300 nan 0.000 0.461 4 T N 3.693 118.236 114.554 -0.017 0.000 2.780 4 T HA 0.447 4.800 4.350 0.005 0.000 0.294 4 T C -0.199 174.461 174.700 -0.066 0.000 0.949 4 T CA -0.418 61.641 62.100 -0.068 0.000 1.074 4 T CB 0.966 69.813 68.868 -0.034 0.000 0.910 4 T HN 0.242 nan 8.240 nan 0.000 0.501 5 V N 5.166 124.993 119.914 -0.145 0.000 2.357 5 V HA 0.310 4.433 4.120 0.005 0.000 0.284 5 V C 0.327 176.497 176.094 0.126 0.000 1.018 5 V CA -0.993 61.278 62.300 -0.050 0.000 0.841 5 V CB 1.301 32.976 31.823 -0.247 0.000 0.991 5 V HN 0.756 nan 8.190 nan 0.000 0.437 6 K N 5.073 125.553 120.400 0.134 0.000 2.350 6 K HA 0.460 4.783 4.320 0.005 0.000 0.279 6 K C -0.345 176.342 176.600 0.144 0.000 1.027 6 K CA -0.005 56.355 56.287 0.121 0.000 0.969 6 K CB 0.723 33.259 32.500 0.060 0.000 0.954 6 K HN 0.587 nan 8.250 nan 0.000 0.474 7 M N 2.494 122.128 119.600 0.056 0.000 2.055 7 M HA 0.231 4.714 4.480 0.005 0.000 0.347 7 M C 0.059 176.077 176.300 -0.470 0.000 1.123 7 M CA -0.223 54.908 55.300 -0.280 0.000 1.035 7 M CB 1.191 33.669 32.600 -0.204 0.000 1.484 7 M HN 0.890 nan 8.290 nan 0.000 0.428 8 G N 2.381 110.881 108.800 -0.500 0.000 3.322 8 G HA2 0.083 4.046 3.960 0.005 0.000 0.686 8 G HA3 0.083 4.046 3.960 0.005 0.000 0.686 8 G C -0.456 174.382 174.900 -0.104 0.000 1.015 8 G CA -0.513 44.442 45.100 -0.242 0.000 0.826 8 G HN 1.043 nan 8.290 nan 0.000 0.538 9 A N 2.218 124.990 122.820 -0.081 0.000 2.425 9 A HA 0.563 4.886 4.320 0.005 0.000 0.242 9 A C 1.463 179.037 177.584 -0.017 0.000 1.077 9 A CA 0.839 52.855 52.037 -0.034 0.000 0.781 9 A CB 0.261 19.243 19.000 -0.030 0.000 1.020 9 A HN 0.778 nan 8.150 nan 0.000 0.494 10 D N 1.014 121.412 120.400 -0.003 0.000 2.133 10 D HA -0.189 4.454 4.640 0.005 0.000 0.195 10 D C 2.316 178.616 176.300 -0.000 0.000 0.997 10 D CA 2.194 56.196 54.000 0.003 0.000 0.840 10 D CB -0.387 40.417 40.800 0.007 0.000 0.947 10 D HN 0.694 nan 8.370 nan 0.000 0.452 11 S N -0.889 114.808 115.700 -0.005 0.000 2.419 11 S HA 0.031 4.504 4.470 0.005 0.000 0.233 11 S C 1.826 176.418 174.600 -0.012 0.000 1.016 11 S CA 1.345 59.541 58.200 -0.007 0.000 0.974 11 S CB 0.021 63.215 63.200 -0.009 0.000 0.786 11 S HN 0.415 nan 8.310 nan 0.000 0.492 12 G N 0.260 109.049 108.800 -0.019 0.000 2.175 12 G HA2 -0.149 3.814 3.960 0.005 0.000 0.182 12 G HA3 -0.149 3.814 3.960 0.005 0.000 0.182 12 G C -0.137 174.733 174.900 -0.049 0.000 1.003 12 G CA -0.155 44.929 45.100 -0.027 0.000 0.666 12 G HN 0.488 nan 8.290 nan 0.000 0.506 13 L N 1.115 122.308 121.223 -0.051 0.000 2.416 13 L HA 0.345 4.688 4.340 0.005 0.000 0.272 13 L C 1.321 178.123 176.870 -0.114 0.000 1.161 13 L CA -0.449 54.350 54.840 -0.068 0.000 0.845 13 L CB 0.764 42.794 42.059 -0.048 0.000 1.119 13 L HN 0.067 nan 8.230 nan 0.000 0.464 14 L N 4.903 126.036 121.223 -0.150 0.000 2.376 14 L HA 0.131 4.474 4.340 0.005 0.000 0.250 14 L C 0.040 176.790 176.870 -0.201 0.000 1.335 14 L CA 0.314 55.010 54.840 -0.240 0.000 1.214 14 L CB -0.757 41.113 42.059 -0.315 0.000 1.395 14 L HN 0.668 nan 8.230 nan 0.000 0.424 15 Q N 0.583 120.250 119.800 -0.222 0.000 2.423 15 Q HA 0.481 4.824 4.340 0.005 0.000 0.278 15 Q C -1.154 174.688 176.000 -0.262 0.000 1.097 15 Q CA -0.875 54.830 55.803 -0.164 0.000 0.809 15 Q CB 2.763 31.470 28.738 -0.052 0.000 1.391 15 Q HN 0.131 nan 8.270 nan 0.000 0.428 16 F N 1.476 121.433 119.950 0.012 0.000 2.427 16 F HA 0.213 4.741 4.527 0.001 0.000 0.352 16 F C 0.484 176.323 175.800 0.065 0.000 1.100 16 F CA 0.018 58.074 58.000 0.092 0.000 1.191 16 F CB 0.811 39.943 39.000 0.220 0.000 1.128 16 F HN 0.372 nan 8.300 nan 0.000 0.533 17 E N 6.268 126.608 120.200 0.233 0.000 2.283 17 E HA 0.321 4.674 4.350 0.005 0.000 0.258 17 E C -2.873 173.790 176.600 0.105 0.000 0.893 17 E CA -2.402 54.075 56.400 0.128 0.000 0.798 17 E CB 1.932 31.671 29.700 0.064 0.000 1.242 17 E HN 0.196 nan 8.360 nan 0.000 0.414 18 P HA 0.112 nan 4.420 nan 0.000 0.275 18 P C 0.089 177.459 177.300 0.115 0.000 1.228 18 P CA -0.006 63.136 63.100 0.070 0.000 0.786 18 P CB 1.725 33.438 31.700 0.023 0.000 0.927 19 A N 3.506 126.391 122.820 0.108 0.000 1.929 19 A HA -0.057 4.266 4.320 0.005 0.000 0.216 19 A C 0.864 178.479 177.584 0.050 0.000 1.176 19 A CA 1.135 53.239 52.037 0.112 0.000 0.628 19 A CB -0.611 18.434 19.000 0.074 0.000 0.816 19 A HN 0.563 nan 8.150 nan 0.000 0.444 20 N N -0.392 118.318 118.700 0.017 0.000 2.408 20 N HA 0.527 5.270 4.740 0.005 0.000 0.280 20 N C -1.362 174.106 175.510 -0.071 0.000 1.002 20 N CA -0.075 52.966 53.050 -0.015 0.000 0.907 20 N CB 1.952 40.423 38.487 -0.027 0.000 1.161 20 N HN -0.022 nan 8.380 nan 0.000 0.488 21 V N 1.192 121.036 119.914 -0.116 0.000 2.709 21 V HA 0.461 4.584 4.120 0.005 0.000 0.308 21 V C -0.079 175.798 176.094 -0.363 0.000 1.062 21 V CA -0.620 61.502 62.300 -0.297 0.000 0.901 21 V CB 2.339 33.953 31.823 -0.348 0.000 1.003 21 V HN 0.568 nan 8.190 nan 0.000 0.425 22 T N 4.066 118.325 114.554 -0.492 0.000 2.794 22 T HA 0.655 5.008 4.350 0.005 0.000 0.280 22 T C -0.396 173.955 174.700 -0.582 0.000 0.987 22 T CA -0.371 61.462 62.100 -0.446 0.000 0.993 22 T CB 1.427 70.116 68.868 -0.299 0.000 0.939 22 T HN 0.751 nan 8.240 nan 0.000 0.449 23 V N 1.500 121.107 119.914 -0.512 0.000 2.864 23 V HA 0.766 4.889 4.120 0.005 0.000 0.314 23 V C -1.063 174.785 176.094 -0.410 0.000 1.073 23 V CA -0.990 61.105 62.300 -0.343 0.000 0.956 23 V CB 1.638 33.202 31.823 -0.432 0.000 1.023 23 V HN 0.886 nan 8.190 nan 0.000 0.435 24 H N 1.459 120.504 119.070 -0.041 0.000 2.651 24 H HA 0.674 5.233 4.556 0.004 0.000 0.353 24 H C -2.713 172.614 175.328 -0.002 0.000 1.178 24 H CA -1.940 54.096 56.048 -0.020 0.000 1.224 24 H CB 1.569 31.337 29.762 0.009 0.000 1.702 24 H HN 0.505 nan 8.280 nan 0.000 0.550 25 P HA 0.026 nan 4.420 nan 0.000 0.264 25 P C 0.795 178.142 177.300 0.077 0.000 1.183 25 P CA 1.573 64.729 63.100 0.093 0.000 0.763 25 P CB 0.470 32.227 31.700 0.096 0.000 0.807 26 G N 1.846 110.675 108.800 0.049 0.000 2.234 26 G HA2 -0.187 3.776 3.960 0.005 0.000 0.235 26 G HA3 -0.187 3.776 3.960 0.005 0.000 0.235 26 G C 0.041 174.950 174.900 0.016 0.000 0.997 26 G CA -0.256 44.857 45.100 0.022 0.000 0.623 26 G HN 0.503 nan 8.290 nan 0.000 0.514 27 D N 1.155 121.592 120.400 0.060 0.000 2.344 27 D HA 0.556 5.199 4.640 0.005 0.000 0.244 27 D C 0.405 176.756 176.300 0.085 0.000 1.134 27 D CA 0.722 54.767 54.000 0.075 0.000 0.930 27 D CB 1.082 42.008 40.800 0.209 0.000 1.175 27 D HN 0.123 nan 8.370 nan 0.000 0.437 28 T N 0.402 114.974 114.554 0.028 0.000 2.856 28 T HA 0.439 4.792 4.350 0.005 0.000 0.283 28 T C -0.255 174.461 174.700 0.027 0.000 1.008 28 T CA -0.661 61.438 62.100 -0.002 0.000 0.997 28 T CB 1.574 70.385 68.868 -0.094 0.000 0.992 28 T HN -0.037 nan 8.240 nan 0.000 0.454 29 V N 3.486 123.387 119.914 -0.022 0.000 2.398 29 V HA 0.501 4.624 4.120 0.005 0.000 0.286 29 V C 0.087 175.928 176.094 -0.421 0.000 1.026 29 V CA -0.725 61.417 62.300 -0.263 0.000 0.868 29 V CB 1.487 33.029 31.823 -0.468 0.000 0.982 29 V HN 0.719 nan 8.190 nan 0.000 0.443 30 K N 5.361 125.529 120.400 -0.386 0.000 2.425 30 K HA 0.315 4.638 4.320 0.005 0.000 0.259 30 K C -1.164 175.309 176.600 -0.213 0.000 0.978 30 K CA -0.552 55.608 56.287 -0.212 0.000 0.883 30 K CB 0.966 33.403 32.500 -0.105 0.000 1.110 30 K HN 0.635 nan 8.250 nan 0.000 0.436 31 W N 4.191 125.502 121.300 0.018 0.000 2.315 31 W HA 0.327 4.989 4.660 0.004 0.000 0.316 31 W C -0.442 176.123 176.519 0.077 0.000 1.211 31 W CA -0.748 56.646 57.345 0.082 0.000 1.201 31 W CB 1.706 31.238 29.460 0.121 0.000 1.184 31 W HN 0.158 nan 8.180 nan 0.000 0.544 32 V N 3.273 123.353 119.914 0.278 0.000 2.483 32 V HA 0.111 4.234 4.120 0.005 0.000 0.297 32 V C 0.209 176.404 176.094 0.168 0.000 1.027 32 V CA -1.227 61.180 62.300 0.179 0.000 0.855 32 V CB 1.461 33.348 31.823 0.106 0.000 0.995 32 V HN 0.464 nan 8.190 nan 0.000 0.424 33 N N 3.214 122.006 118.700 0.154 0.000 2.411 33 N HA -0.008 4.735 4.740 0.005 0.000 0.265 33 N C 0.566 176.147 175.510 0.119 0.000 1.266 33 N CA 0.212 53.354 53.050 0.154 0.000 0.889 33 N CB 0.541 39.114 38.487 0.142 0.000 1.069 33 N HN 0.755 nan 8.380 nan 0.000 0.476 34 N N 2.348 121.112 118.700 0.107 0.000 2.909 34 N HA 0.164 4.907 4.740 0.005 0.000 0.243 34 N C -1.188 174.368 175.510 0.077 0.000 1.018 34 N CA 0.756 53.849 53.050 0.072 0.000 1.068 34 N CB 0.618 39.130 38.487 0.042 0.000 1.651 34 N HN 0.287 nan 8.380 nan 0.000 0.509 35 K N 0.740 121.197 120.400 0.095 0.000 2.477 35 K HA 0.361 4.684 4.320 0.005 0.000 0.255 35 K C -0.575 176.127 176.600 0.170 0.000 0.952 35 K CA -0.693 55.648 56.287 0.090 0.000 0.826 35 K CB 2.011 34.533 32.500 0.037 0.000 1.331 35 K HN 0.245 nan 8.250 nan 0.000 0.437 36 L N 0.516 121.789 121.223 0.083 0.000 3.660 36 L HA -0.190 4.153 4.340 0.005 0.000 0.440 36 L C -1.877 174.925 176.870 -0.112 0.000 1.262 36 L CA -0.176 54.677 54.840 0.022 0.000 0.837 36 L CB -1.480 40.567 42.059 -0.020 0.000 1.689 36 L HN 0.348 nan 8.230 nan 0.000 0.890 37 P HA 0.267 nan 4.420 nan 0.000 0.274 37 P C -2.190 174.922 177.300 -0.312 0.000 1.256 37 P CA -0.936 61.937 63.100 -0.380 0.000 0.795 37 P CB 0.031 31.660 31.700 -0.117 0.000 1.038 38 P HA 0.246 nan 4.420 nan 0.000 0.277 38 P C -0.629 176.228 177.300 -0.737 0.000 1.240 38 P CA 0.266 62.896 63.100 -0.783 0.000 0.798 38 P CB 0.715 31.630 31.700 -1.309 0.000 0.979 39 H N 0.861 119.796 119.070 -0.225 0.000 2.865 39 H HA 0.403 4.964 4.556 0.008 0.000 0.372 39 H C 0.146 175.390 175.328 -0.139 0.000 1.173 39 H CA -0.388 55.580 56.048 -0.134 0.000 1.147 39 H CB 2.326 32.049 29.762 -0.065 0.000 1.805 39 H HN 0.543 nan 8.280 nan 0.000 0.553 40 N N 0.642 119.364 118.700 0.036 0.000 3.102 40 N HA 0.423 5.166 4.740 0.005 0.000 0.299 40 N C -1.268 174.221 175.510 -0.036 0.000 1.482 40 N CA -0.772 52.263 53.050 -0.025 0.000 0.785 40 N CB 1.399 39.850 38.487 -0.060 0.000 1.680 40 N HN 0.519 nan 8.380 nan 0.000 0.594 41 I N 0.270 120.720 120.570 -0.201 0.000 2.517 41 I HA 0.332 4.505 4.170 0.005 0.000 0.280 41 I C -1.131 174.725 176.117 -0.435 0.000 1.061 41 I CA -0.339 60.713 61.300 -0.413 0.000 1.091 41 I CB 1.349 38.882 38.000 -0.778 0.000 1.205 41 I HN 0.285 nan 8.210 nan 0.000 0.459 42 L N 5.838 126.717 121.223 -0.574 0.000 2.341 42 L HA 0.590 4.933 4.340 0.005 0.000 0.278 42 L C -1.077 175.524 176.870 -0.449 0.000 1.005 42 L CA -0.547 53.991 54.840 -0.503 0.000 0.818 42 L CB 1.641 43.241 42.059 -0.765 0.000 1.259 42 L HN 0.349 nan 8.230 nan 0.000 0.418 43 F N 0.840 120.800 119.950 0.016 0.000 2.411 43 F HA 0.265 4.796 4.527 0.006 0.000 0.352 43 F C 0.470 176.368 175.800 0.164 0.000 1.123 43 F CA -0.704 57.394 58.000 0.164 0.000 1.044 43 F CB 1.363 40.480 39.000 0.195 0.000 1.135 43 F HN 0.436 nan 8.300 nan 0.000 0.461 44 D N 2.316 122.936 120.400 0.366 0.000 2.362 44 D HA -0.024 4.620 4.640 0.005 0.000 0.242 44 D C 1.195 177.614 176.300 0.199 0.000 1.132 44 D CA -0.057 54.098 54.000 0.259 0.000 0.907 44 D CB 0.872 41.801 40.800 0.215 0.000 1.195 44 D HN 0.635 nan 8.370 nan 0.000 0.429 45 D N 2.320 122.800 120.400 0.133 0.000 2.182 45 D HA -0.224 4.419 4.640 0.005 0.000 0.201 45 D C 0.854 177.192 176.300 0.064 0.000 0.986 45 D CA 1.106 55.159 54.000 0.087 0.000 0.847 45 D CB -0.072 40.763 40.800 0.058 0.000 0.942 45 D HN 0.415 nan 8.370 nan 0.000 0.467 46 K N -0.346 120.094 120.400 0.066 0.000 2.444 46 K HA 0.063 4.386 4.320 0.005 0.000 0.193 46 K C 1.380 178.006 176.600 0.044 0.000 1.024 46 K CA 0.132 56.443 56.287 0.040 0.000 1.077 46 K CB 0.400 32.919 32.500 0.031 0.000 0.833 46 K HN 0.106 nan 8.250 nan 0.000 0.517 47 Q N 0.613 120.464 119.800 0.086 0.000 2.198 47 Q HA 0.077 4.420 4.340 0.005 0.000 0.209 47 Q C 0.211 176.264 176.000 0.087 0.000 0.848 47 Q CA 0.128 55.997 55.803 0.110 0.000 0.974 47 Q CB 1.006 29.858 28.738 0.190 0.000 1.115 47 Q HN 0.142 nan 8.270 nan 0.000 0.494 48 V N -2.992 116.911 119.914 -0.019 0.000 3.074 48 V HA 0.698 4.821 4.120 0.005 0.000 0.314 48 V C -2.842 173.087 176.094 -0.276 0.000 1.117 48 V CA -3.024 59.117 62.300 -0.266 0.000 1.014 48 V CB 1.687 33.364 31.823 -0.244 0.000 1.057 48 V HN -0.183 nan 8.190 nan 0.000 0.438 49 P HA 0.286 nan 4.420 nan 0.000 0.264 49 P C 0.971 178.199 177.300 -0.121 0.000 1.183 49 P CA 1.979 64.947 63.100 -0.220 0.000 0.763 49 P CB 0.660 32.239 31.700 -0.202 0.000 0.807 50 G N 3.385 112.143 108.800 -0.071 0.000 2.189 50 G HA2 -0.175 3.788 3.960 0.005 0.000 0.267 50 G HA3 -0.175 3.788 3.960 0.005 0.000 0.267 50 G C 0.644 175.523 174.900 -0.036 0.000 0.975 50 G CA 0.475 45.550 45.100 -0.042 0.000 0.644 50 G HN 0.992 nan 8.290 nan 0.000 0.537 51 A N -1.506 121.288 122.820 -0.043 0.000 2.745 51 A HA 0.025 4.348 4.320 0.005 0.000 0.296 51 A C 1.083 178.658 177.584 -0.015 0.000 1.500 51 A CA 1.928 53.952 52.037 -0.022 0.000 0.766 51 A CB -1.790 17.205 19.000 -0.009 0.000 1.030 51 A HN 2.312 nan 8.150 nan 0.000 0.489 52 S N -0.586 115.098 115.700 -0.027 0.000 2.416 52 S HA 0.360 4.833 4.470 0.005 0.000 0.287 52 S C 1.194 175.791 174.600 -0.004 0.000 1.139 52 S CA 0.261 58.449 58.200 -0.020 0.000 1.058 52 S CB 0.692 63.871 63.200 -0.035 0.000 0.967 52 S HN 0.569 nan 8.310 nan 0.000 0.495 53 K N 3.595 123.998 120.400 0.006 0.000 2.097 53 K HA -0.158 4.165 4.320 0.005 0.000 0.206 53 K C 1.877 178.482 176.600 0.009 0.000 1.049 53 K CA 1.688 57.986 56.287 0.019 0.000 0.933 53 K CB -0.117 32.394 32.500 0.018 0.000 0.717 53 K HN 0.865 nan 8.250 nan 0.000 0.442 54 E N 0.461 120.655 120.200 -0.009 0.000 2.077 54 E HA -0.223 4.130 4.350 0.005 0.000 0.193 54 E C 2.053 178.630 176.600 -0.037 0.000 0.989 54 E CA 1.026 57.411 56.400 -0.023 0.000 0.800 54 E CB -0.053 29.627 29.700 -0.034 0.000 0.746 54 E HN 0.225 nan 8.360 nan 0.000 0.452 55 L N 0.927 122.123 121.223 -0.045 0.000 2.005 55 L HA -0.043 4.300 4.340 0.005 0.000 0.207 55 L C 2.349 179.205 176.870 -0.022 0.000 1.072 55 L CA 2.268 57.070 54.840 -0.063 0.000 0.744 55 L CB -0.910 41.120 42.059 -0.049 0.000 0.895 55 L HN 0.179 nan 8.230 nan 0.000 0.433 56 A N -0.658 122.174 122.820 0.020 0.000 1.917 56 A HA -0.262 4.061 4.320 0.005 0.000 0.219 56 A C 2.005 179.647 177.584 0.097 0.000 1.182 56 A CA 2.101 54.188 52.037 0.083 0.000 0.633 56 A CB -0.988 18.098 19.000 0.143 0.000 0.819 56 A HN 0.564 nan 8.150 nan 0.000 0.448 57 D N -0.439 119.995 120.400 0.057 0.000 2.117 57 D HA -0.106 4.537 4.640 0.005 0.000 0.197 57 D C 1.946 178.264 176.300 0.029 0.000 0.987 57 D CA 1.313 55.339 54.000 0.043 0.000 0.829 57 D CB -0.258 40.553 40.800 0.018 0.000 0.961 57 D HN 0.499 nan 8.370 nan 0.000 0.460 58 K N 0.070 120.473 120.400 0.005 0.000 2.063 58 K HA -0.049 4.274 4.320 0.005 0.000 0.208 58 K C 2.153 178.787 176.600 0.056 0.000 1.048 58 K CA 0.718 57.006 56.287 0.002 0.000 0.928 58 K CB -0.063 32.406 32.500 -0.052 0.000 0.713 58 K HN 0.182 nan 8.250 nan 0.000 0.442 59 L N 0.520 121.767 121.223 0.040 0.000 2.240 59 L HA -0.002 4.341 4.340 0.005 0.000 0.211 59 L C 0.781 177.826 176.870 0.290 0.000 1.106 59 L CA 0.131 55.014 54.840 0.073 0.000 0.793 59 L CB -0.132 41.722 42.059 -0.340 0.000 0.927 59 L HN -0.060 nan 8.230 nan 0.000 0.446 60 S N -0.158 115.698 115.700 0.259 0.000 2.510 60 S HA 0.035 4.508 4.470 0.005 0.000 0.279 60 S C 0.211 174.787 174.600 -0.040 0.000 1.284 60 S CA -0.186 58.146 58.200 0.221 0.000 1.059 60 S CB 0.077 63.363 63.200 0.144 0.000 0.901 60 S HN 0.186 nan 8.310 nan 0.000 0.491 61 H N 3.097 121.978 119.070 -0.315 0.000 2.702 61 H HA 0.230 4.790 4.556 0.007 0.000 0.252 61 H C 1.045 176.185 175.328 -0.314 0.000 1.493 61 H CA -0.346 55.389 56.048 -0.520 0.000 1.273 61 H CB 0.072 29.237 29.762 -0.994 0.000 1.537 61 H HN 0.693 nan 8.280 nan 0.000 0.547 62 S N 2.331 117.894 115.700 -0.228 0.000 2.453 62 S HA -0.042 4.431 4.470 0.005 0.000 0.231 62 S C 0.772 175.310 174.600 -0.104 0.000 1.005 62 S CA 0.014 58.131 58.200 -0.138 0.000 0.949 62 S CB 0.070 63.203 63.200 -0.111 0.000 0.774 62 S HN 0.597 nan 8.310 nan 0.000 0.510 63 Q N 1.332 121.022 119.800 -0.183 0.000 2.300 63 Q HA 0.248 4.591 4.340 0.005 0.000 0.280 63 Q C -0.548 175.495 176.000 0.073 0.000 1.033 63 Q CA -0.011 55.744 55.803 -0.079 0.000 0.903 63 Q CB 0.388 29.024 28.738 -0.169 0.000 1.195 63 Q HN 0.480 nan 8.270 nan 0.000 0.386 64 L N 3.418 124.664 121.223 0.039 0.000 2.453 64 L HA 0.059 4.402 4.340 0.005 0.000 0.272 64 L C 0.173 177.031 176.870 -0.020 0.000 1.182 64 L CA 0.454 55.252 54.840 -0.071 0.000 0.858 64 L CB 0.165 42.095 42.059 -0.214 0.000 1.120 64 L HN 0.520 nan 8.230 nan 0.000 0.474 65 M N 3.655 123.178 119.600 -0.127 0.000 2.061 65 M HA 0.226 4.709 4.480 0.005 0.000 0.346 65 M C -0.126 176.087 176.300 -0.144 0.000 1.112 65 M CA -0.040 55.236 55.300 -0.040 0.000 1.021 65 M CB 0.990 33.566 32.600 -0.040 0.000 1.530 65 M HN 0.444 nan 8.290 nan 0.000 0.437 66 F N -0.302 119.662 119.950 0.023 0.000 2.505 66 F HA 0.139 4.670 4.527 0.007 0.000 0.289 66 F C 1.684 177.497 175.800 0.022 0.000 1.101 66 F CA 0.169 58.173 58.000 0.007 0.000 1.446 66 F CB 0.408 39.410 39.000 0.002 0.000 1.123 66 F HN 0.450 nan 8.300 nan 0.000 0.564 67 S N 1.251 117.081 115.700 0.216 0.000 2.545 67 S HA 0.269 4.742 4.470 0.005 0.000 0.275 67 S C -2.498 172.169 174.600 0.111 0.000 1.299 67 S CA -1.721 56.566 58.200 0.144 0.000 1.048 67 S CB 0.527 63.798 63.200 0.117 0.000 0.938 67 S HN -0.241 nan 8.310 nan 0.000 0.496 68 P HA 0.220 nan 4.420 nan 0.000 0.264 68 P C 0.824 178.171 177.300 0.078 0.000 1.193 68 P CA 0.846 63.996 63.100 0.083 0.000 0.763 68 P CB 0.351 32.091 31.700 0.068 0.000 0.810 69 G N 1.616 110.465 108.800 0.081 0.000 2.184 69 G HA2 -0.307 3.656 3.960 0.005 0.000 0.264 69 G HA3 -0.307 3.656 3.960 0.005 0.000 0.264 69 G C 0.270 175.220 174.900 0.084 0.000 0.975 69 G CA 0.032 45.178 45.100 0.076 0.000 0.642 69 G HN 0.626 nan 8.290 nan 0.000 0.536 70 E N 1.123 121.378 120.200 0.093 0.000 2.452 70 E HA 0.446 4.799 4.350 0.005 0.000 0.261 70 E C 0.729 177.393 176.600 0.106 0.000 0.987 70 E CA 0.559 57.017 56.400 0.095 0.000 0.926 70 E CB 0.274 30.032 29.700 0.096 0.000 0.934 70 E HN 0.651 nan 8.360 nan 0.000 0.452 71 S N 3.564 119.333 115.700 0.116 0.000 2.599 71 S HA 0.535 5.008 4.470 0.005 0.000 0.287 71 S C -1.399 173.329 174.600 0.214 0.000 1.105 71 S CA -0.896 57.397 58.200 0.155 0.000 0.899 71 S CB 1.444 64.719 63.200 0.125 0.000 1.100 71 S HN 0.542 nan 8.310 nan 0.000 0.482 72 Y N 0.237 120.604 120.300 0.111 0.000 2.433 72 Y HA 0.597 5.149 4.550 0.004 0.000 0.337 72 Y C -1.364 174.704 175.900 0.279 0.000 1.026 72 Y CA -0.740 57.441 58.100 0.134 0.000 1.037 72 Y CB 1.721 40.158 38.460 -0.038 0.000 1.245 72 Y HN 0.922 nan 8.280 nan 0.000 0.443 73 E N 6.258 126.261 120.200 -0.328 0.000 2.238 73 E HA 0.600 4.953 4.350 0.005 0.000 0.267 73 E C -1.346 174.937 176.600 -0.529 0.000 0.887 73 E CA -0.884 55.323 56.400 -0.321 0.000 0.769 73 E CB 2.728 32.336 29.700 -0.154 0.000 1.187 73 E HN 0.587 nan 8.360 nan 0.000 0.416 74 I N 1.788 122.123 120.570 -0.391 0.000 2.436 74 I HA 0.235 4.408 4.170 0.005 0.000 0.289 74 I C -0.436 175.378 176.117 -0.506 0.000 1.010 74 I CA -0.552 60.457 61.300 -0.485 0.000 1.098 74 I CB 2.132 39.764 38.000 -0.614 0.000 1.266 74 I HN 0.344 nan 8.210 nan 0.000 0.434 75 T N 6.264 120.531 114.554 -0.478 0.000 2.733 75 T HA 0.390 4.743 4.350 0.005 0.000 0.294 75 T C -0.216 174.065 174.700 -0.698 0.000 0.956 75 T CA -0.169 61.705 62.100 -0.376 0.000 0.987 75 T CB 0.102 68.855 68.868 -0.193 0.000 0.920 75 T HN 0.148 nan 8.240 nan 0.000 0.470 76 F N 3.743 123.340 119.950 -0.589 0.000 2.567 76 F HA 0.220 4.750 4.527 0.005 0.000 0.352 76 F C 1.591 177.124 175.800 -0.445 0.000 1.229 76 F CA -0.758 56.683 58.000 -0.932 0.000 1.228 76 F CB -0.274 38.315 39.000 -0.684 0.000 1.568 76 F HN 0.516 nan 8.300 nan 0.000 0.634 77 S N -0.055 115.530 115.700 -0.192 0.000 2.617 77 S HA 0.092 4.565 4.470 0.005 0.000 0.259 77 S C 1.434 176.176 174.600 0.236 0.000 1.301 77 S CA -0.658 57.603 58.200 0.101 0.000 0.984 77 S CB 1.090 64.387 63.200 0.161 0.000 0.954 77 S HN 0.414 nan 8.310 nan 0.000 0.572 78 S N 1.300 117.105 115.700 0.175 0.000 2.447 78 S HA -0.093 4.380 4.470 0.005 0.000 0.233 78 S C 1.546 176.258 174.600 0.185 0.000 1.006 78 S CA 1.081 59.376 58.200 0.159 0.000 0.957 78 S CB -0.674 62.587 63.200 0.102 0.000 0.773 78 S HN 0.874 nan 8.310 nan 0.000 0.507 79 D N 0.909 121.432 120.400 0.205 0.000 2.144 79 D HA -0.121 4.522 4.640 0.005 0.000 0.200 79 D C 0.252 176.639 176.300 0.145 0.000 0.978 79 D CA 0.312 54.388 54.000 0.127 0.000 0.833 79 D CB -0.880 39.945 40.800 0.041 0.000 0.961 79 D HN 0.369 nan 8.370 nan 0.000 0.470 80 F N 3.361 123.367 119.950 0.092 0.000 2.539 80 F HA 0.083 4.614 4.527 0.006 0.000 0.393 80 F C -1.321 174.600 175.800 0.201 0.000 1.032 80 F CA -1.380 56.723 58.000 0.171 0.000 1.120 80 F CB -0.301 38.826 39.000 0.212 0.000 1.014 80 F HN -0.068 nan 8.300 nan 0.000 0.546 81 P HA 0.125 nan 4.420 nan 0.000 0.269 81 P C -0.620 176.855 177.300 0.292 0.000 1.215 81 P CA -0.442 62.795 63.100 0.228 0.000 0.780 81 P CB 0.717 32.489 31.700 0.119 0.000 0.898 82 A N 1.337 124.264 122.820 0.177 0.000 2.425 82 A HA 0.590 4.914 4.320 0.005 0.000 0.242 82 A C 0.807 178.461 177.584 0.117 0.000 1.077 82 A CA 0.855 52.978 52.037 0.143 0.000 0.781 82 A CB -0.767 18.276 19.000 0.071 0.000 1.020 82 A HN 0.920 nan 8.150 nan 0.000 0.494 83 G N -0.464 108.405 108.800 0.115 0.000 2.325 83 G HA2 0.482 4.445 3.960 0.005 0.000 0.285 83 G HA3 0.482 4.445 3.960 0.005 0.000 0.285 83 G C -0.318 174.647 174.900 0.108 0.000 1.303 83 G CA -0.034 45.096 45.100 0.050 0.000 0.970 83 G HN 1.881 nan 8.290 nan 0.000 0.490 84 T N -1.884 112.691 114.554 0.036 0.000 2.867 84 T HA 0.685 5.038 4.350 0.005 0.000 0.282 84 T C -0.905 173.855 174.700 0.099 0.000 1.000 84 T CA -0.416 61.759 62.100 0.125 0.000 1.042 84 T CB 1.619 70.534 68.868 0.078 0.000 0.973 84 T HN 0.655 nan 8.240 nan 0.000 0.465 85 Y N 1.120 121.537 120.300 0.195 0.000 2.447 85 Y HA 0.384 4.937 4.550 0.005 0.000 0.325 85 Y C 0.590 176.803 175.900 0.522 0.000 0.976 85 Y CA -0.978 57.341 58.100 0.365 0.000 1.280 85 Y CB 1.533 40.211 38.460 0.363 0.000 1.104 85 Y HN 0.695 nan 8.280 nan 0.000 0.486 86 T N 4.133 118.993 114.554 0.509 0.000 2.799 86 T HA 0.400 4.753 4.350 0.005 0.000 0.286 86 T C -0.829 174.052 174.700 0.302 0.000 0.973 86 T CA -0.430 61.861 62.100 0.319 0.000 1.035 86 T CB 0.317 69.279 68.868 0.156 0.000 0.932 86 T HN 0.543 nan 8.240 nan 0.000 0.469 87 Y N 1.079 121.341 120.300 -0.062 0.000 2.638 87 Y HA 0.807 5.358 4.550 0.003 0.000 0.339 87 Y C -1.121 174.727 175.900 -0.086 0.000 1.084 87 Y CA -1.930 55.937 58.100 -0.388 0.000 1.068 87 Y CB 1.279 38.954 38.460 -1.309 0.000 1.294 87 Y HN 0.764 nan 8.280 nan 0.000 0.480 88 Y N -1.061 119.181 120.300 -0.097 0.000 2.670 88 Y HA 0.627 5.179 4.550 0.003 0.000 0.334 88 Y C -1.612 174.420 175.900 0.221 0.000 1.185 88 Y CA -2.131 56.007 58.100 0.064 0.000 1.053 88 Y CB 1.092 39.567 38.460 0.024 0.000 1.298 88 Y HN 1.049 nan 8.280 nan 0.000 0.459 89 C N 2.838 122.359 119.300 0.368 0.000 2.281 89 C HA 0.789 5.252 4.460 0.005 0.000 0.325 89 C C 1.542 176.642 174.990 0.184 0.000 1.282 89 C CA 0.270 59.417 59.018 0.215 0.000 1.640 89 C CB -0.362 27.534 27.740 0.260 0.000 2.288 89 C HN 1.125 nan 8.230 nan 0.000 0.507 90 A N 7.303 130.139 122.820 0.028 0.000 1.865 90 A HA -0.005 4.318 4.320 0.005 0.000 0.217 90 A C -0.219 177.367 177.584 0.003 0.000 1.191 90 A CA 1.985 54.082 52.037 0.100 0.000 0.623 90 A CB -1.735 17.276 19.000 0.019 0.000 0.826 90 A HN 0.765 nan 8.150 nan 0.000 0.444 91 P HA -0.125 nan 4.420 nan 0.000 0.219 91 P C 0.219 177.300 177.300 -0.365 0.000 1.146 91 P CA 1.479 64.365 63.100 -0.357 0.000 0.808 91 P CB -0.275 31.025 31.700 -0.667 0.000 0.779 92 H N -2.251 116.851 119.070 0.053 0.000 2.486 92 H HA 0.282 4.844 4.556 0.010 0.000 0.284 92 H C 1.947 177.320 175.328 0.076 0.000 1.103 92 H CA -0.447 55.631 56.048 0.050 0.000 1.089 92 H CB 0.143 29.929 29.762 0.040 0.000 1.603 92 H HN -0.061 nan 8.280 nan 0.000 0.557 93 R N 0.982 121.586 120.500 0.173 0.000 2.096 93 R HA -0.139 4.204 4.340 0.005 0.000 0.240 93 R C 2.216 178.561 176.300 0.075 0.000 1.139 93 R CA 1.752 57.939 56.100 0.144 0.000 0.952 93 R CB -0.558 29.806 30.300 0.107 0.000 0.854 93 R HN 0.478 nan 8.270 nan 0.000 0.436 94 G N -0.188 108.650 108.800 0.064 0.000 2.442 94 G HA2 -0.263 3.700 3.960 0.005 0.000 0.219 94 G HA3 -0.263 3.700 3.960 0.005 0.000 0.219 94 G C 1.380 176.308 174.900 0.046 0.000 1.141 94 G CA 0.762 45.887 45.100 0.042 0.000 0.763 94 G HN 0.511 nan 8.290 nan 0.000 0.554 95 A N -0.164 122.701 122.820 0.075 0.000 2.235 95 A HA 0.445 4.768 4.320 0.005 0.000 0.208 95 A C 2.000 179.608 177.584 0.039 0.000 1.172 95 A CA 1.295 53.362 52.037 0.051 0.000 0.786 95 A CB -0.565 18.464 19.000 0.047 0.000 0.804 95 A HN 1.639 nan 8.150 nan 0.000 0.479 96 G N -1.048 107.783 108.800 0.053 0.000 2.198 96 G HA2 -0.288 3.675 3.960 0.005 0.000 0.257 96 G HA3 -0.288 3.675 3.960 0.005 0.000 0.257 96 G C 0.200 175.140 174.900 0.067 0.000 1.042 96 G CA 0.383 45.510 45.100 0.045 0.000 0.791 96 G HN 0.720 nan 8.290 nan 0.000 0.502 97 M N 1.173 120.835 119.600 0.103 0.000 2.821 97 M HA 0.481 4.964 4.480 0.005 0.000 0.305 97 M C 0.580 177.055 176.300 0.292 0.000 1.466 97 M CA -0.235 55.130 55.300 0.108 0.000 1.526 97 M CB -0.014 32.597 32.600 0.018 0.000 1.321 97 M HN 0.629 nan 8.290 nan 0.000 0.492 98 V N 1.598 121.661 119.914 0.248 0.000 3.141 98 V HA 1.127 5.250 4.120 0.005 0.000 0.312 98 V C -0.284 175.732 176.094 -0.129 0.000 1.157 98 V CA -0.379 61.971 62.300 0.082 0.000 1.041 98 V CB 1.590 33.413 31.823 -0.000 0.000 1.071 98 V HN 0.707 nan 8.190 nan 0.000 0.441 99 G N 0.492 108.829 108.800 -0.772 0.000 2.682 99 G HA2 0.697 4.660 3.960 0.005 0.000 0.290 99 G HA3 0.697 4.660 3.960 0.005 0.000 0.290 99 G C -1.837 172.699 174.900 -0.607 0.000 1.425 99 G CA -0.872 43.734 45.100 -0.824 0.000 0.807 99 G HN 0.980 nan 8.290 nan 0.000 0.482 100 K N 0.295 120.626 120.400 -0.115 0.000 2.581 100 K HA 0.459 4.782 4.320 0.005 0.000 0.249 100 K C -1.171 175.563 176.600 0.223 0.000 0.966 100 K CA -0.744 55.617 56.287 0.123 0.000 0.811 100 K CB 1.474 34.005 32.500 0.052 0.000 1.223 100 K HN 0.280 nan 8.250 nan 0.000 0.438 101 I N 3.581 124.365 120.570 0.357 0.000 2.315 101 I HA 0.211 4.384 4.170 0.005 0.000 0.291 101 I C 0.023 176.182 176.117 0.070 0.000 1.006 101 I CA -0.402 60.971 61.300 0.120 0.000 1.265 101 I CB 1.132 39.157 38.000 0.042 0.000 1.387 101 I HN 0.557 nan 8.210 nan 0.000 0.475 102 T N 6.130 120.634 114.554 -0.083 0.000 2.743 102 T HA 0.409 4.762 4.350 0.005 0.000 0.292 102 T C 0.184 174.757 174.700 -0.213 0.000 0.972 102 T CA -0.375 61.684 62.100 -0.069 0.000 0.967 102 T CB 1.342 70.161 68.868 -0.082 0.000 0.926 102 T HN 0.230 nan 8.240 nan 0.000 0.459 103 V N 5.053 124.893 119.914 -0.124 0.000 2.406 103 V HA 0.315 4.438 4.120 0.005 0.000 0.272 103 V C 0.327 176.340 176.094 -0.135 0.000 1.043 103 V CA -0.607 61.567 62.300 -0.211 0.000 0.915 103 V CB 1.016 32.789 31.823 -0.083 0.000 0.988 103 V HN 0.755 nan 8.190 nan 0.000 0.466 104 E N 2.684 122.724 120.200 -0.266 0.000 2.232 104 E HA 0.540 4.893 4.350 0.005 0.000 0.264 104 E C 0.404 176.958 176.600 -0.076 0.000 0.973 104 E CA -0.343 55.935 56.400 -0.203 0.000 0.849 104 E CB 2.163 31.642 29.700 -0.369 0.000 1.198 104 E HN 0.711 nan 8.360 nan 0.000 0.407 105 G N 0.000 108.812 108.800 0.021 0.000 5.446 105 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 105 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 105 G CA 0.000 45.145 45.100 0.075 0.000 0.502 105 G HN 0.000 nan 8.290 nan 0.000 0.925