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 2x4i_1_C DATA FIRST_RESID 2 DATA SEQUENCE NKVYLANAFS INMLTKFPTK VVIDKIDRLE FcENIDNEDI INSIGHDSTI DATA SEQUENCE QLINSLcGTT FQKNRVEIKL EKEDKLYVVQ IXXXXXXXXX LTLEEILKXX DATA SEQUENCE XXXKVQFFEI IVD 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.499 175.510 -0.018 0.000 1.280 2 N CA 0.000 53.051 53.050 0.002 0.000 0.885 2 N CB 0.000 38.488 38.487 0.002 0.000 1.341 3 K N 1.166 121.553 120.400 -0.022 0.000 2.281 3 K HA 0.808 5.226 4.320 0.162 0.000 0.242 3 K C -1.025 175.486 176.600 -0.147 0.000 0.971 3 K CA -1.026 55.183 56.287 -0.130 0.000 0.834 3 K CB 2.409 34.794 32.500 -0.191 0.000 1.181 3 K HN 0.174 nan 8.250 nan 0.000 0.435 4 V N 2.352 122.092 119.914 -0.290 0.000 2.623 4 V HA 0.387 4.604 4.120 0.162 0.000 0.304 4 V C -1.445 174.512 176.094 -0.228 0.000 1.054 4 V CA -0.963 61.274 62.300 -0.105 0.000 0.882 4 V CB 0.918 32.757 31.823 0.025 0.000 1.002 4 V HN 0.639 nan 8.190 nan 0.000 0.424 5 Y N 3.918 124.275 120.300 0.094 0.000 2.587 5 Y HA 0.809 5.452 4.550 0.155 0.000 0.337 5 Y C -0.285 175.679 175.900 0.107 0.000 1.065 5 Y CA -1.087 57.060 58.100 0.078 0.000 1.126 5 Y CB 2.064 40.560 38.460 0.060 0.000 1.279 5 Y HN 0.558 nan 8.280 nan 0.000 0.489 6 L N 1.779 123.130 121.223 0.213 0.000 2.362 6 L HA 0.960 5.397 4.340 0.162 0.000 0.275 6 L C -0.899 176.046 176.870 0.124 0.000 0.998 6 L CA -0.307 54.614 54.840 0.135 0.000 0.820 6 L CB 1.207 43.215 42.059 -0.086 0.000 1.270 6 L HN 0.771 nan 8.230 nan 0.000 0.415 7 A N 3.303 126.218 122.820 0.159 0.000 2.533 7 A HA 0.533 4.950 4.320 0.162 0.000 0.293 7 A C -0.217 177.446 177.584 0.132 0.000 1.228 7 A CA -0.084 52.020 52.037 0.111 0.000 0.689 7 A CB 1.033 20.090 19.000 0.094 0.000 1.303 7 A HN 0.772 nan 8.150 nan 0.000 0.444 8 N N -0.247 118.502 118.700 0.083 0.000 2.236 8 N HA 0.453 5.291 4.740 0.162 0.000 0.196 8 N C -0.053 175.509 175.510 0.086 0.000 1.114 8 N CA 0.897 53.999 53.050 0.087 0.000 0.859 8 N CB 0.802 39.315 38.487 0.043 0.000 0.982 8 N HN 1.333 nan 8.380 nan 0.000 0.493 9 A N -0.324 122.549 122.820 0.089 0.000 2.566 9 A HA 0.569 4.987 4.320 0.162 0.000 0.290 9 A C -2.189 175.478 177.584 0.137 0.000 1.071 9 A CA -0.843 51.244 52.037 0.082 0.000 0.658 9 A CB 0.522 19.535 19.000 0.022 0.000 1.285 9 A HN 0.127 nan 8.150 nan 0.000 0.427 10 F N 1.229 121.153 119.950 -0.043 0.000 2.443 10 F HA 0.774 5.394 4.527 0.155 0.000 0.335 10 F C 0.168 175.938 175.800 -0.050 0.000 1.104 10 F CA -0.375 57.595 58.000 -0.050 0.000 1.013 10 F CB 1.914 40.874 39.000 -0.067 0.000 1.136 10 F HN 0.682 nan 8.300 nan 0.000 0.470 11 S N 5.705 120.887 115.700 -0.864 0.000 2.542 11 S HA 0.469 5.036 4.470 0.162 0.000 0.293 11 S C 1.100 175.094 174.600 -1.010 0.000 1.089 11 S CA -0.766 56.960 58.200 -0.789 0.000 0.961 11 S CB 1.035 64.024 63.200 -0.352 0.000 1.062 11 S HN 0.745 nan 8.310 nan 0.000 0.483 12 I N 3.701 123.894 120.570 -0.629 0.000 2.315 12 I HA -0.241 4.027 4.170 0.162 0.000 0.251 12 I C 1.759 177.811 176.117 -0.109 0.000 1.125 12 I CA 1.444 62.581 61.300 -0.272 0.000 1.392 12 I CB -0.421 37.501 38.000 -0.129 0.000 1.065 12 I HN 0.714 nan 8.210 nan 0.000 0.424 13 N N 0.288 118.897 118.700 -0.152 0.000 2.453 13 N HA -0.111 4.726 4.740 0.162 0.000 0.183 13 N C 1.732 177.211 175.510 -0.051 0.000 1.041 13 N CA 0.831 53.840 53.050 -0.068 0.000 0.900 13 N CB -0.057 38.379 38.487 -0.086 0.000 0.961 13 N HN 0.371 nan 8.380 nan 0.000 0.443 14 M N 0.260 119.801 119.600 -0.099 0.000 2.349 14 M HA 0.024 4.602 4.480 0.162 0.000 0.266 14 M C 0.079 176.363 176.300 -0.027 0.000 1.076 14 M CA 0.615 55.874 55.300 -0.070 0.000 1.126 14 M CB 0.079 32.645 32.600 -0.057 0.000 1.392 14 M HN 0.049 nan 8.290 nan 0.000 0.440 15 L N 0.680 121.915 121.223 0.020 0.000 2.380 15 L HA 0.099 4.536 4.340 0.162 0.000 0.273 15 L C 1.468 178.239 176.870 -0.164 0.000 1.138 15 L CA -0.324 54.465 54.840 -0.085 0.000 0.832 15 L CB 0.778 42.786 42.059 -0.084 0.000 1.124 15 L HN 0.302 nan 8.230 nan 0.000 0.454 16 T N -1.399 112.973 114.554 -0.303 0.000 3.071 16 T HA 0.159 4.607 4.350 0.162 0.000 0.239 16 T C 0.739 175.249 174.700 -0.317 0.000 0.997 16 T CA -0.106 61.884 62.100 -0.184 0.000 1.134 16 T CB 0.371 69.181 68.868 -0.096 0.000 0.928 16 T HN 0.263 nan 8.240 nan 0.000 0.453 17 K N 1.192 121.288 120.400 -0.507 0.000 2.123 17 K HA 0.651 5.068 4.320 0.162 0.000 0.259 17 K C -1.560 174.598 176.600 -0.736 0.000 0.960 17 K CA -0.511 55.544 56.287 -0.386 0.000 0.872 17 K CB 1.583 33.967 32.500 -0.194 0.000 1.079 17 K HN 0.297 nan 8.250 nan 0.000 0.440 18 F N 1.576 121.531 119.950 0.008 0.000 2.591 18 F HA 0.307 4.930 4.527 0.161 0.000 0.309 18 F C -1.569 174.235 175.800 0.006 0.000 1.098 18 F CA -1.727 56.278 58.000 0.008 0.000 0.937 18 F CB 1.146 40.149 39.000 0.005 0.000 1.250 18 F HN 0.413 nan 8.300 nan 0.000 0.447 19 P HA 0.366 nan 4.420 nan 0.000 0.274 19 P C -1.013 176.332 177.300 0.076 0.000 1.231 19 P CA -0.280 62.929 63.100 0.181 0.000 0.790 19 P CB 1.663 33.429 31.700 0.110 0.000 0.951 20 T N 0.057 114.658 114.554 0.078 0.000 2.886 20 T HA 0.332 4.779 4.350 0.162 0.000 0.292 20 T C -0.964 173.751 174.700 0.025 0.000 1.012 20 T CA -0.769 61.325 62.100 -0.009 0.000 0.982 20 T CB 1.284 70.079 68.868 -0.122 0.000 1.018 20 T HN 0.493 nan 8.240 nan 0.000 0.451 21 K N 3.216 123.615 120.400 -0.002 0.000 2.185 21 K HA 0.716 5.134 4.320 0.162 0.000 0.269 21 K C -1.234 175.349 176.600 -0.028 0.000 0.987 21 K CA -0.688 55.596 56.287 -0.004 0.000 0.865 21 K CB 1.456 33.952 32.500 -0.008 0.000 1.090 21 K HN 0.404 nan 8.250 nan 0.000 0.450 22 V N 4.730 124.621 119.914 -0.038 0.000 2.638 22 V HA 0.468 4.685 4.120 0.162 0.000 0.306 22 V C -1.388 174.648 176.094 -0.096 0.000 1.052 22 V CA -0.663 61.580 62.300 -0.095 0.000 0.885 22 V CB 1.999 33.729 31.823 -0.156 0.000 0.999 22 V HN 0.529 nan 8.190 nan 0.000 0.424 23 V N 7.914 127.766 119.914 -0.104 0.000 2.427 23 V HA 0.568 4.786 4.120 0.162 0.000 0.286 23 V C -0.073 175.958 176.094 -0.105 0.000 1.034 23 V CA -0.346 61.906 62.300 -0.079 0.000 0.893 23 V CB 1.501 33.293 31.823 -0.051 0.000 0.982 23 V HN 0.749 nan 8.190 nan 0.000 0.452 24 I N 4.003 124.528 120.570 -0.075 0.000 2.466 24 I HA 0.528 4.796 4.170 0.162 0.000 0.289 24 I C -1.081 175.057 176.117 0.035 0.000 1.026 24 I CA -0.344 60.921 61.300 -0.059 0.000 1.078 24 I CB 2.077 40.015 38.000 -0.104 0.000 1.249 24 I HN 0.534 nan 8.210 nan 0.000 0.429 25 D N 5.245 125.704 120.400 0.099 0.000 2.671 25 D HA 0.288 5.025 4.640 0.162 0.000 0.232 25 D C -0.995 175.448 176.300 0.239 0.000 1.114 25 D CA -0.640 53.443 54.000 0.138 0.000 0.858 25 D CB 2.428 43.278 40.800 0.084 0.000 1.544 25 D HN 0.334 nan 8.370 nan 0.000 0.471 26 K N 3.570 124.077 120.400 0.179 0.000 2.227 26 K HA 0.491 4.908 4.320 0.162 0.000 0.280 26 K C -0.284 176.299 176.600 -0.029 0.000 1.041 26 K CA -0.575 55.696 56.287 -0.027 0.000 0.905 26 K CB 0.475 32.944 32.500 -0.053 0.000 1.068 26 K HN 0.556 nan 8.250 nan 0.000 0.470 27 I N 0.372 120.923 120.570 -0.031 0.000 2.846 27 I HA 0.479 4.747 4.170 0.162 0.000 0.307 27 I C -0.625 175.563 176.117 0.119 0.000 1.053 27 I CA -1.200 60.149 61.300 0.080 0.000 1.050 27 I CB 1.826 39.932 38.000 0.177 0.000 1.239 27 I HN 0.544 nan 8.210 nan 0.000 0.439 28 D N 2.642 123.114 120.400 0.119 0.000 2.423 28 D HA 0.212 4.949 4.640 0.162 0.000 0.255 28 D C 0.893 177.271 176.300 0.129 0.000 1.174 28 D CA -0.644 53.446 54.000 0.150 0.000 1.008 28 D CB 0.989 41.838 40.800 0.082 0.000 1.101 28 D HN 0.674 nan 8.370 nan 0.000 0.516 29 R N -0.350 120.219 120.500 0.115 0.000 2.105 29 R HA -0.108 4.329 4.340 0.162 0.000 0.239 29 R C 2.049 178.292 176.300 -0.094 0.000 1.135 29 R CA 0.954 56.971 56.100 -0.138 0.000 0.967 29 R CB -0.423 29.895 30.300 0.030 0.000 0.861 29 R HN 0.580 nan 8.270 nan 0.000 0.442 30 L N 0.556 121.767 121.223 -0.019 0.000 1.989 30 L HA -0.225 4.212 4.340 0.162 0.000 0.211 30 L C 2.669 179.519 176.870 -0.032 0.000 1.071 30 L CA 1.994 56.821 54.840 -0.022 0.000 0.749 30 L CB -0.473 41.584 42.059 -0.003 0.000 0.890 30 L HN 0.366 nan 8.230 nan 0.000 0.431 31 E N -0.378 119.822 120.200 0.000 0.000 2.077 31 E HA -0.285 4.162 4.350 0.162 0.000 0.193 31 E C 2.141 178.718 176.600 -0.038 0.000 0.989 31 E CA 1.375 57.779 56.400 0.007 0.000 0.800 31 E CB -0.151 29.591 29.700 0.071 0.000 0.746 31 E HN 0.358 nan 8.360 nan 0.000 0.452 32 F N 1.005 120.827 119.950 -0.214 0.000 2.075 32 F HA -0.239 4.360 4.527 0.121 0.000 0.297 32 F C 2.303 177.900 175.800 -0.338 0.000 1.113 32 F CA 1.682 59.486 58.000 -0.326 0.000 1.218 32 F CB -0.637 37.975 39.000 -0.647 0.000 0.984 32 F HN 0.173 nan 8.300 nan 0.000 0.472 33 c N 0.322 118.778 118.600 -0.241 0.000 2.429 33 c HA -0.186 4.482 4.570 0.162 0.000 0.277 33 c C 2.723 176.663 174.090 -0.251 0.000 1.262 33 c CA 1.294 57.477 56.329 -0.243 0.000 1.733 33 c CB -1.320 41.129 42.510 -0.102 0.000 2.010 33 c HN 0.599 nan 8.230 nan 0.000 0.483 34 E N 1.035 121.114 120.200 -0.203 0.000 2.058 34 E HA -0.235 4.212 4.350 0.162 0.000 0.194 34 E C 1.536 177.995 176.600 -0.234 0.000 0.997 34 E CA 1.632 57.930 56.400 -0.170 0.000 0.801 34 E CB -0.130 29.501 29.700 -0.115 0.000 0.746 34 E HN 0.705 nan 8.360 nan 0.000 0.450 35 N N -0.122 118.353 118.700 -0.374 0.000 2.415 35 N HA 0.010 4.847 4.740 0.162 0.000 0.176 35 N C 1.800 176.976 175.510 -0.558 0.000 1.042 35 N CA 0.769 53.532 53.050 -0.478 0.000 0.902 35 N CB 0.102 38.169 38.487 -0.700 0.000 0.986 35 N HN 0.345 nan 8.380 nan 0.000 0.447 36 I N -2.470 117.729 120.570 -0.618 0.000 3.226 36 I HA 0.124 4.391 4.170 0.162 0.000 0.277 36 I C 0.124 176.185 176.117 -0.094 0.000 1.243 36 I CA 0.651 61.709 61.300 -0.403 0.000 1.459 36 I CB 0.081 37.732 38.000 -0.581 0.000 1.093 36 I HN -0.160 nan 8.210 nan 0.000 0.453 37 D N 3.374 123.683 120.400 -0.152 0.000 2.619 37 D HA 0.168 4.906 4.640 0.162 0.000 0.224 37 D C -0.692 175.544 176.300 -0.107 0.000 1.133 37 D CA -0.053 53.880 54.000 -0.113 0.000 1.017 37 D CB -0.428 40.298 40.800 -0.123 0.000 1.077 37 D HN 0.745 nan 8.370 nan 0.000 0.503 38 N N -1.462 117.189 118.700 -0.081 0.000 2.927 38 N HA 0.165 5.002 4.740 0.162 0.000 0.248 38 N C 0.267 175.745 175.510 -0.053 0.000 1.443 38 N CA -0.734 52.272 53.050 -0.072 0.000 0.870 38 N CB 0.714 39.161 38.487 -0.066 0.000 1.444 38 N HN -0.138 nan 8.380 nan 0.000 0.519 39 E N -0.945 119.223 120.200 -0.052 0.000 2.216 39 E HA -0.062 4.385 4.350 0.162 0.000 0.192 39 E C -0.145 176.440 176.600 -0.025 0.000 0.988 39 E CA 0.935 57.309 56.400 -0.043 0.000 0.834 39 E CB -0.049 29.625 29.700 -0.044 0.000 0.772 39 E HN 0.530 nan 8.360 nan 0.000 0.479 40 D N 0.593 120.975 120.400 -0.029 0.000 2.348 40 D HA 0.049 4.787 4.640 0.162 0.000 0.211 40 D C 0.755 177.024 176.300 -0.051 0.000 0.998 40 D CA 0.047 54.023 54.000 -0.039 0.000 0.873 40 D CB 0.262 41.034 40.800 -0.045 0.000 0.925 40 D HN 0.133 nan 8.370 nan 0.000 0.524 41 I N 1.414 121.973 120.570 -0.019 0.000 2.648 41 I HA -0.018 4.249 4.170 0.162 0.000 0.284 41 I C -0.260 175.854 176.117 -0.005 0.000 1.153 41 I CA -0.056 61.234 61.300 -0.017 0.000 1.426 41 I CB 0.561 38.582 38.000 0.035 0.000 1.381 41 I HN -0.244 nan 8.210 nan 0.000 0.571 42 I N 8.176 128.693 120.570 -0.087 0.000 2.306 42 I HA 0.182 4.450 4.170 0.162 0.000 0.288 42 I C 0.310 176.468 176.117 0.069 0.000 1.036 42 I CA -0.134 61.145 61.300 -0.035 0.000 1.221 42 I CB 0.396 38.290 38.000 -0.178 0.000 1.385 42 I HN 0.584 nan 8.210 nan 0.000 0.472 43 N N 4.275 123.014 118.700 0.066 0.000 2.458 43 N HA 0.074 4.911 4.740 0.162 0.000 0.270 43 N C 0.510 176.054 175.510 0.056 0.000 1.102 43 N CA -0.038 53.014 53.050 0.003 0.000 0.967 43 N CB 0.817 39.296 38.487 -0.013 0.000 1.078 43 N HN 0.677 nan 8.380 nan 0.000 0.471 44 S N 3.740 119.470 115.700 0.050 0.000 2.749 44 S HA 0.265 4.833 4.470 0.162 0.000 0.246 44 S C 0.224 174.828 174.600 0.006 0.000 1.023 44 S CA -0.641 57.588 58.200 0.048 0.000 1.012 44 S CB -0.135 63.106 63.200 0.068 0.000 0.942 44 S HN 0.458 nan 8.310 nan 0.000 0.531 45 I N 2.100 122.663 120.570 -0.012 0.000 2.352 45 I HA 0.395 4.662 4.170 0.162 0.000 0.290 45 I C 1.308 177.415 176.117 -0.016 0.000 1.036 45 I CA -0.349 60.937 61.300 -0.024 0.000 1.336 45 I CB 1.359 39.351 38.000 -0.014 0.000 1.407 45 I HN 0.431 nan 8.210 nan 0.000 0.497 46 G N 4.700 113.461 108.800 -0.065 0.000 2.939 46 G HA2 0.087 4.144 3.960 0.162 0.000 0.216 46 G HA3 0.087 4.144 3.960 0.162 0.000 0.216 46 G C 0.419 175.348 174.900 0.049 0.000 1.125 46 G CA -0.145 44.937 45.100 -0.030 0.000 0.766 46 G HN 0.618 nan 8.290 nan 0.000 0.541 47 H N 0.548 119.641 119.070 0.037 0.000 2.690 47 H HA 0.139 4.780 4.556 0.142 0.000 0.314 47 H C 0.783 176.137 175.328 0.045 0.000 1.069 47 H CA -0.642 55.428 56.048 0.037 0.000 1.436 47 H CB 2.034 31.817 29.762 0.034 0.000 1.462 47 H HN -0.006 nan 8.280 nan 0.000 0.511 48 D N 1.655 122.155 120.400 0.168 0.000 2.117 48 D HA -0.181 4.557 4.640 0.162 0.000 0.197 48 D C 2.139 178.501 176.300 0.104 0.000 0.987 48 D CA 1.735 55.803 54.000 0.113 0.000 0.829 48 D CB -0.031 40.817 40.800 0.081 0.000 0.961 48 D HN 0.606 nan 8.370 nan 0.000 0.460 49 S N -1.124 114.630 115.700 0.089 0.000 2.387 49 S HA -0.206 4.361 4.470 0.162 0.000 0.230 49 S C 2.047 176.705 174.600 0.097 0.000 1.035 49 S CA 1.908 60.151 58.200 0.073 0.000 1.014 49 S CB -1.054 62.169 63.200 0.038 0.000 0.836 49 S HN 0.239 nan 8.310 nan 0.000 0.466 50 T N 3.034 117.665 114.554 0.130 0.000 2.674 50 T HA 0.063 4.510 4.350 0.162 0.000 0.265 50 T C 1.781 176.557 174.700 0.127 0.000 1.039 50 T CA 1.310 63.488 62.100 0.130 0.000 1.150 50 T CB -0.400 68.551 68.868 0.139 0.000 0.864 50 T HN 0.255 nan 8.240 nan 0.000 0.427 51 I N 1.727 122.371 120.570 0.124 0.000 2.264 51 I HA -0.193 4.075 4.170 0.162 0.000 0.248 51 I C 2.520 178.728 176.117 0.151 0.000 1.111 51 I CA 1.560 62.943 61.300 0.137 0.000 1.382 51 I CB -1.164 36.918 38.000 0.136 0.000 1.060 51 I HN 0.407 nan 8.210 nan 0.000 0.418 52 Q N -0.124 119.748 119.800 0.121 0.000 2.079 52 Q HA -0.216 4.221 4.340 0.162 0.000 0.200 52 Q C 2.281 178.348 176.000 0.111 0.000 0.974 52 Q CA 1.249 57.115 55.803 0.105 0.000 0.840 52 Q CB -0.290 28.495 28.738 0.079 0.000 0.898 52 Q HN 0.346 nan 8.270 nan 0.000 0.430 53 L N 1.290 122.581 121.223 0.114 0.000 2.042 53 L HA -0.190 4.248 4.340 0.162 0.000 0.210 53 L C 2.112 179.077 176.870 0.158 0.000 1.076 53 L CA 1.618 56.531 54.840 0.121 0.000 0.749 53 L CB -0.406 41.722 42.059 0.115 0.000 0.893 53 L HN 0.377 nan 8.230 nan 0.000 0.432 54 I N -3.605 117.080 120.570 0.192 0.000 2.406 54 I HA -0.117 4.150 4.170 0.162 0.000 0.249 54 I C 1.922 178.172 176.117 0.222 0.000 1.122 54 I CA 1.300 62.747 61.300 0.246 0.000 1.431 54 I CB -0.782 37.394 38.000 0.294 0.000 1.087 54 I HN 0.198 nan 8.210 nan 0.000 0.424 55 N N 1.279 120.104 118.700 0.208 0.000 2.289 55 N HA -0.150 4.687 4.740 0.162 0.000 0.184 55 N C 2.034 177.602 175.510 0.096 0.000 1.016 55 N CA 1.562 54.705 53.050 0.155 0.000 0.872 55 N CB -0.232 38.335 38.487 0.134 0.000 0.973 55 N HN 0.460 nan 8.380 nan 0.000 0.433 56 S N 0.095 115.853 115.700 0.096 0.000 2.348 56 S HA 0.149 4.717 4.470 0.162 0.000 0.219 56 S C 1.860 176.501 174.600 0.068 0.000 1.033 56 S CA 0.405 58.648 58.200 0.071 0.000 0.974 56 S CB -0.095 63.147 63.200 0.070 0.000 0.868 56 S HN 0.181 nan 8.310 nan 0.000 0.459 57 L N 0.473 121.750 121.223 0.091 0.000 2.217 57 L HA 0.027 4.464 4.340 0.162 0.000 0.211 57 L C 1.695 178.600 176.870 0.058 0.000 1.107 57 L CA 0.614 55.504 54.840 0.082 0.000 0.783 57 L CB -0.206 41.924 42.059 0.117 0.000 0.919 57 L HN 0.454 nan 8.230 nan 0.000 0.442 58 c N -0.494 118.147 118.600 0.068 0.000 3.183 58 c HA 0.401 5.068 4.570 0.162 0.000 0.285 58 c C 1.652 175.749 174.090 0.011 0.000 1.313 58 c CA -0.203 56.146 56.329 0.033 0.000 1.711 58 c CB -0.550 41.988 42.510 0.046 0.000 2.135 58 c HN 0.703 nan 8.230 nan 0.000 0.651 59 G N 2.882 111.693 108.800 0.020 0.000 2.283 59 G HA2 -0.238 3.820 3.960 0.162 0.000 0.280 59 G HA3 -0.238 3.820 3.960 0.162 0.000 0.280 59 G C 0.172 175.049 174.900 -0.038 0.000 1.029 59 G CA 0.928 46.025 45.100 -0.006 0.000 0.840 59 G HN 0.667 nan 8.290 nan 0.000 0.505 60 T N -3.180 111.353 114.554 -0.035 0.000 2.910 60 T HA 0.744 5.192 4.350 0.162 0.000 0.279 60 T C 0.495 175.093 174.700 -0.170 0.000 0.989 60 T CA 0.339 62.348 62.100 -0.152 0.000 0.968 60 T CB 2.028 70.772 68.868 -0.206 0.000 1.135 60 T HN 1.124 nan 8.240 nan 0.000 0.562 61 T N -0.280 114.064 114.554 -0.350 0.000 3.410 61 T HA 0.518 4.966 4.350 0.162 0.000 0.328 61 T C -0.783 173.731 174.700 -0.310 0.000 1.567 61 T CA -0.720 61.241 62.100 -0.231 0.000 1.626 61 T CB -1.126 67.642 68.868 -0.166 0.000 0.939 61 T HN 0.472 nan 8.240 nan 0.000 0.656 62 F N 1.611 121.566 119.950 0.008 0.000 2.377 62 F HA 0.548 5.185 4.527 0.184 0.000 0.328 62 F C 0.970 176.785 175.800 0.025 0.000 1.094 62 F CA -0.843 57.167 58.000 0.016 0.000 1.093 62 F CB 1.263 40.279 39.000 0.026 0.000 1.214 62 F HN 0.305 nan 8.300 nan 0.000 0.518 63 Q N 1.104 121.048 119.800 0.241 0.000 2.377 63 Q HA 0.329 4.766 4.340 0.162 0.000 0.271 63 Q C -1.148 174.935 176.000 0.137 0.000 1.077 63 Q CA -1.457 54.434 55.803 0.146 0.000 0.820 63 Q CB 2.355 31.151 28.738 0.095 0.000 1.347 63 Q HN 0.499 nan 8.270 nan 0.000 0.444 64 K N 1.442 121.905 120.400 0.105 0.000 2.430 64 K HA 0.042 4.459 4.320 0.162 0.000 0.280 64 K C -0.384 176.258 176.600 0.071 0.000 1.063 64 K CA 0.242 56.580 56.287 0.085 0.000 1.071 64 K CB 0.203 32.753 32.500 0.083 0.000 0.899 64 K HN 0.530 nan 8.250 nan 0.000 0.473 65 N N 3.797 122.533 118.700 0.060 0.000 2.664 65 N HA 0.087 4.925 4.740 0.162 0.000 0.268 65 N C -1.209 174.324 175.510 0.038 0.000 1.222 65 N CA -0.578 52.504 53.050 0.054 0.000 0.805 65 N CB 1.012 39.540 38.487 0.069 0.000 1.399 65 N HN 0.526 nan 8.380 nan 0.000 0.547 66 R N 1.356 121.871 120.500 0.026 0.000 2.537 66 R HA 0.343 4.781 4.340 0.162 0.000 0.280 66 R C -0.461 175.855 176.300 0.025 0.000 1.058 66 R CA 0.057 56.164 56.100 0.012 0.000 1.057 66 R CB 0.860 31.161 30.300 0.001 0.000 0.973 66 R HN 0.215 nan 8.270 nan 0.000 0.438 67 V N 1.793 121.723 119.914 0.026 0.000 2.971 67 V HA 0.185 4.402 4.120 0.162 0.000 0.309 67 V C -0.598 175.503 176.094 0.011 0.000 1.130 67 V CA -0.996 61.325 62.300 0.036 0.000 0.964 67 V CB 1.991 33.861 31.823 0.078 0.000 1.029 67 V HN 0.719 nan 8.190 nan 0.000 0.427 68 E N 3.872 124.074 120.200 0.003 0.000 1.996 68 E HA 0.409 4.856 4.350 0.162 0.000 0.280 68 E C -0.322 176.249 176.600 -0.048 0.000 1.092 68 E CA -0.396 55.989 56.400 -0.025 0.000 0.862 68 E CB 0.595 30.285 29.700 -0.018 0.000 1.066 68 E HN 0.697 nan 8.360 nan 0.000 0.396 69 I N 1.583 122.083 120.570 -0.117 0.000 2.396 69 I HA 0.444 4.712 4.170 0.162 0.000 0.292 69 I C -0.543 175.421 176.117 -0.254 0.000 0.999 69 I CA -0.748 60.387 61.300 -0.275 0.000 1.310 69 I CB 1.143 38.776 38.000 -0.612 0.000 1.404 69 I HN 0.125 nan 8.210 nan 0.000 0.496 70 K N 7.788 128.047 120.400 -0.236 0.000 2.535 70 K HA 0.519 4.937 4.320 0.162 0.000 0.253 70 K C -0.961 175.558 176.600 -0.134 0.000 0.953 70 K CA -0.547 55.658 56.287 -0.137 0.000 0.863 70 K CB 2.276 34.742 32.500 -0.055 0.000 1.111 70 K HN 0.699 nan 8.250 nan 0.000 0.431 71 L N 2.539 123.687 121.223 -0.124 0.000 2.349 71 L HA 0.314 4.751 4.340 0.162 0.000 0.275 71 L C 0.627 177.476 176.870 -0.034 0.000 1.115 71 L CA -0.144 54.660 54.840 -0.060 0.000 0.820 71 L CB 0.674 42.714 42.059 -0.031 0.000 1.135 71 L HN 0.422 nan 8.230 nan 0.000 0.445 72 E N 1.883 122.090 120.200 0.010 0.000 2.281 72 E HA 0.352 4.800 4.350 0.162 0.000 0.262 72 E C -0.944 175.650 176.600 -0.011 0.000 0.933 72 E CA -1.158 55.235 56.400 -0.012 0.000 0.809 72 E CB 1.887 31.594 29.700 0.011 0.000 1.242 72 E HN 0.355 nan 8.360 nan 0.000 0.418 73 K N 1.388 121.771 120.400 -0.029 0.000 2.569 73 K HA -0.176 4.242 4.320 0.162 0.000 0.280 73 K C -0.082 176.515 176.600 -0.005 0.000 0.984 73 K CA 1.210 57.483 56.287 -0.024 0.000 1.064 73 K CB 0.065 32.550 32.500 -0.025 0.000 0.866 73 K HN 0.591 nan 8.250 nan 0.000 0.492 74 E N -0.216 119.979 120.200 -0.008 0.000 3.975 74 E HA -0.233 4.215 4.350 0.162 0.000 0.342 74 E C -0.668 175.940 176.600 0.014 0.000 0.677 74 E CA 1.053 57.453 56.400 -0.000 0.000 1.238 74 E CB -0.584 29.117 29.700 0.002 0.000 1.665 74 E HN 0.647 nan 8.360 nan 0.000 0.429 75 D N 1.005 121.424 120.400 0.033 0.000 2.339 75 D HA 0.278 5.016 4.640 0.162 0.000 0.245 75 D C 0.210 176.539 176.300 0.048 0.000 1.115 75 D CA 0.421 54.468 54.000 0.078 0.000 0.917 75 D CB 0.763 41.666 40.800 0.173 0.000 1.192 75 D HN 0.014 nan 8.370 nan 0.000 0.428 76 K N 0.595 121.036 120.400 0.068 0.000 2.316 76 K HA 0.574 4.991 4.320 0.162 0.000 0.251 76 K C -1.053 175.569 176.600 0.038 0.000 0.934 76 K CA -0.959 55.316 56.287 -0.021 0.000 0.802 76 K CB 2.173 34.644 32.500 -0.048 0.000 1.171 76 K HN 0.138 nan 8.250 nan 0.000 0.426 77 L N 2.773 123.937 121.223 -0.099 0.000 2.385 77 L HA 0.461 4.899 4.340 0.162 0.000 0.273 77 L C -1.874 174.909 176.870 -0.145 0.000 0.990 77 L CA -0.427 54.415 54.840 0.005 0.000 0.821 77 L CB 1.024 43.109 42.059 0.044 0.000 1.279 77 L HN 0.502 nan 8.230 nan 0.000 0.412 78 Y N 4.060 124.458 120.300 0.164 0.000 2.335 78 Y HA 0.693 5.335 4.550 0.154 0.000 0.338 78 Y C -0.306 175.801 175.900 0.345 0.000 0.977 78 Y CA -0.605 57.641 58.100 0.244 0.000 1.114 78 Y CB 2.103 40.640 38.460 0.129 0.000 1.182 78 Y HN 0.332 nan 8.280 nan 0.000 0.463 79 V N 4.692 124.938 119.914 0.552 0.000 2.540 79 V HA 0.435 4.653 4.120 0.162 0.000 0.302 79 V C -0.867 175.469 176.094 0.403 0.000 1.035 79 V CA -0.981 61.578 62.300 0.432 0.000 0.873 79 V CB 1.989 34.010 31.823 0.329 0.000 0.992 79 V HN 0.509 nan 8.190 nan 0.000 0.428 80 V N 5.792 125.868 119.914 0.271 0.000 2.435 80 V HA 0.591 4.808 4.120 0.162 0.000 0.290 80 V C -0.341 175.793 176.094 0.067 0.000 1.030 80 V CA -0.005 62.340 62.300 0.075 0.000 0.881 80 V CB 1.629 33.493 31.823 0.069 0.000 0.983 80 V HN 1.014 nan 8.190 nan 0.000 0.445 81 Q N 5.571 125.363 119.800 -0.014 0.000 2.399 81 Q HA 0.616 5.053 4.340 0.162 0.000 0.276 81 Q C -1.248 174.705 176.000 -0.079 0.000 1.098 81 Q CA -0.943 54.868 55.803 0.013 0.000 0.827 81 Q CB 2.625 31.427 28.738 0.106 0.000 1.386 81 Q HN 0.599 nan 8.270 nan 0.000 0.443 93 T N 0.499 115.070 114.554 0.028 0.000 0.541 93 T HA -0.142 4.306 4.350 0.162 0.000 0.774 93 T C 0.637 175.353 174.700 0.027 0.000 0.992 93 T CA 0.342 62.457 62.100 0.025 0.000 4.077 93 T CB -0.531 68.349 68.868 0.019 0.000 2.303 93 T HN 0.199 nan 8.240 nan 0.000 0.398 94 L N 0.932 122.171 121.223 0.026 0.000 2.013 94 L HA -0.223 4.215 4.340 0.162 0.000 0.212 94 L C 2.671 179.556 176.870 0.026 0.000 1.073 94 L CA 2.180 57.037 54.840 0.028 0.000 0.753 94 L CB -0.521 41.551 42.059 0.023 0.000 0.890 94 L HN 0.725 nan 8.230 nan 0.000 0.432 95 E N -0.064 120.148 120.200 0.021 0.000 2.038 95 E HA -0.267 4.180 4.350 0.162 0.000 0.195 95 E C 1.950 178.561 176.600 0.019 0.000 1.000 95 E CA 1.392 57.803 56.400 0.018 0.000 0.803 95 E CB -0.208 29.500 29.700 0.014 0.000 0.750 95 E HN 0.380 nan 8.360 nan 0.000 0.448 96 E N 0.889 121.100 120.200 0.019 0.000 2.049 96 E HA -0.200 4.247 4.350 0.162 0.000 0.198 96 E C 1.883 178.497 176.600 0.023 0.000 1.007 96 E CA 1.460 57.871 56.400 0.018 0.000 0.809 96 E CB -0.424 29.287 29.700 0.018 0.000 0.749 96 E HN 0.324 nan 8.360 nan 0.000 0.450 97 I N 0.219 120.808 120.570 0.032 0.000 2.264 97 I HA -0.273 3.994 4.170 0.162 0.000 0.248 97 I C 2.386 178.528 176.117 0.042 0.000 1.111 97 I CA 0.919 62.244 61.300 0.043 0.000 1.382 97 I CB -0.245 37.788 38.000 0.055 0.000 1.060 97 I HN 0.201 nan 8.210 nan 0.000 0.418 98 L N 0.343 121.587 121.223 0.035 0.000 2.201 98 L HA -0.135 4.302 4.340 0.162 0.000 0.212 98 L C 1.491 178.375 176.870 0.023 0.000 1.105 98 L CA 0.841 55.700 54.840 0.032 0.000 0.775 98 L CB -0.313 41.763 42.059 0.027 0.000 0.913 98 L HN 0.201 nan 8.230 nan 0.000 0.440 106 V N 0.612 120.405 119.914 -0.201 0.000 2.630 106 V HA 0.656 4.874 4.120 0.162 0.000 0.305 106 V C -0.903 174.842 176.094 -0.582 0.000 1.046 106 V CA -0.550 61.530 62.300 -0.366 0.000 0.934 106 V CB 1.561 33.135 31.823 -0.414 0.000 1.003 106 V HN 0.192 nan 8.190 nan 0.000 0.451 107 Q N 2.325 121.688 119.800 -0.729 0.000 2.421 107 Q HA 0.677 5.114 4.340 0.162 0.000 0.280 107 Q C -1.880 173.443 176.000 -1.129 0.000 1.085 107 Q CA -0.427 54.856 55.803 -0.866 0.000 0.807 107 Q CB 3.208 31.660 28.738 -0.477 0.000 1.405 107 Q HN 0.810 nan 8.270 nan 0.000 0.419 108 F N 0.941 120.509 119.950 -0.636 0.000 2.540 108 F HA 0.628 5.200 4.527 0.076 0.000 0.317 108 F C -0.707 174.731 175.800 -0.603 0.000 1.104 108 F CA -0.767 56.904 58.000 -0.549 0.000 0.913 108 F CB 1.306 39.993 39.000 -0.521 0.000 1.170 108 F HN 0.369 nan 8.300 nan 0.000 0.450 109 F N 0.583 120.675 119.950 0.238 0.000 2.588 109 F HA 0.457 5.074 4.527 0.150 0.000 0.314 109 F C -0.421 175.493 175.800 0.190 0.000 1.069 109 F CA -1.026 57.072 58.000 0.163 0.000 0.931 109 F CB 2.191 41.233 39.000 0.070 0.000 1.260 109 F HN 0.379 nan 8.300 nan 0.000 0.465 110 E N 2.794 123.138 120.200 0.239 0.000 2.199 110 E HA 0.575 5.022 4.350 0.162 0.000 0.265 110 E C -1.593 174.930 176.600 -0.128 0.000 0.882 110 E CA -0.396 55.961 56.400 -0.072 0.000 0.759 110 E CB 1.207 30.867 29.700 -0.067 0.000 1.148 110 E HN 0.560 nan 8.360 nan 0.000 0.412 111 I N 6.345 126.763 120.570 -0.253 0.000 2.389 111 I HA 0.372 4.640 4.170 0.162 0.000 0.288 111 I C -0.397 175.569 176.117 -0.251 0.000 0.999 111 I CA -0.822 60.316 61.300 -0.270 0.000 1.129 111 I CB 1.367 39.132 38.000 -0.392 0.000 1.288 111 I HN 0.492 nan 8.210 nan 0.000 0.444 112 I N 6.568 127.023 120.570 -0.193 0.000 2.378 112 I HA 0.369 4.636 4.170 0.162 0.000 0.291 112 I C -0.212 175.836 176.117 -0.115 0.000 0.992 112 I CA -0.908 60.312 61.300 -0.133 0.000 1.154 112 I CB 2.127 40.071 38.000 -0.093 0.000 1.315 112 I HN 0.185 nan 8.210 nan 0.000 0.448 113 V N 5.656 125.519 119.914 -0.085 0.000 2.509 113 V HA 0.381 4.598 4.120 0.162 0.000 0.284 113 V C -0.207 175.858 176.094 -0.049 0.000 1.047 113 V CA -0.292 61.966 62.300 -0.070 0.000 0.952 113 V CB 1.494 33.286 31.823 -0.052 0.000 0.988 113 V HN 0.683 nan 8.190 nan 0.000 0.469 114 D N 0.000 120.372 120.400 -0.046 0.000 6.856 114 D HA 0.000 4.737 4.640 0.162 0.000 0.175 114 D CA 0.000 53.979 54.000 -0.034 0.000 0.868 114 D CB 0.000 40.784 40.800 -0.026 0.000 0.688 114 D HN 0.000 nan 8.370 nan 0.000 0.683