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 1q7y_1_T DATA FIRST_RESID 1 DATA SEQUENCE SWDVIKHPHV TEKAMNDMDF QNKLQFAVDD RASKGEVADA VEEQYDVTVE DATA SEQUENCE QVNTQNTMDG EKKAVVRLSE DDDAQEVASR I 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.626 174.600 0.043 0.000 1.055 1 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 1 S CB 0.000 63.135 63.200 -0.108 0.000 0.593 2 W N 3.559 124.857 121.300 -0.003 0.000 2.315 2 W HA 0.583 5.243 4.660 0.000 0.000 0.316 2 W C -0.914 175.602 176.519 -0.006 0.000 1.211 2 W CA -0.432 56.912 57.345 -0.002 0.000 1.201 2 W CB 0.118 29.578 29.460 -0.000 0.000 1.184 2 W HN 0.488 nan 8.180 nan 0.000 0.544 3 D N 2.223 122.783 120.400 0.266 0.000 2.210 3 D HA 0.148 4.788 4.640 0.000 0.000 0.249 3 D C 1.248 177.753 176.300 0.341 0.000 1.062 3 D CA -0.464 53.616 54.000 0.133 0.000 0.891 3 D CB 2.927 43.778 40.800 0.084 0.000 1.186 3 D HN 0.119 nan 8.370 nan 0.000 0.432 4 V N 1.915 121.957 119.914 0.213 0.000 2.229 4 V HA -0.145 3.975 4.120 0.000 0.000 0.243 4 V C 1.374 177.558 176.094 0.151 0.000 1.042 4 V CA 1.011 63.486 62.300 0.291 0.000 1.000 4 V CB -0.295 31.605 31.823 0.128 0.000 0.637 4 V HN 0.507 nan 8.190 nan 0.000 0.446 5 I N 0.405 121.005 120.570 0.049 0.000 2.588 5 I HA 0.052 4.222 4.170 0.000 0.000 0.283 5 I C 1.221 177.378 176.117 0.066 0.000 1.119 5 I CA 0.454 61.759 61.300 0.008 0.000 1.419 5 I CB 0.614 38.577 38.000 -0.060 0.000 1.394 5 I HN 0.179 nan 8.210 nan 0.000 0.562 6 K N 3.398 123.828 120.400 0.050 0.000 2.273 6 K HA 0.165 4.485 4.320 0.000 0.000 0.206 6 K C -0.478 176.207 176.600 0.140 0.000 1.072 6 K CA 0.280 56.605 56.287 0.064 0.000 0.953 6 K CB 0.445 32.932 32.500 -0.022 0.000 1.043 6 K HN 0.844 nan 8.250 nan 0.000 0.477 7 H N -2.663 116.538 119.070 0.219 0.000 2.951 7 H HA 0.275 4.831 4.556 0.000 0.000 0.292 7 H C -3.287 172.224 175.328 0.305 0.000 1.412 7 H CA -1.955 54.235 56.048 0.238 0.000 1.206 7 H CB 0.327 30.175 29.762 0.144 0.000 1.862 7 H HN -0.222 nan 8.280 nan 0.000 0.502 8 P HA 0.112 nan 4.420 nan 0.000 0.276 8 P C -0.619 176.801 177.300 0.199 0.000 1.230 8 P CA -0.090 63.096 63.100 0.143 0.000 0.776 8 P CB 0.372 32.087 31.700 0.025 0.000 0.888 9 H N 3.447 122.478 119.070 -0.067 0.000 2.908 9 H HA 0.243 4.799 4.556 0.000 0.000 0.269 9 H C -0.810 174.475 175.328 -0.072 0.000 1.303 9 H CA -0.342 55.701 56.048 -0.010 0.000 1.341 9 H CB 0.231 29.959 29.762 -0.057 0.000 1.519 9 H HN 0.126 nan 8.280 nan 0.000 0.505 10 V N 6.243 126.035 119.914 -0.203 0.000 2.350 10 V HA 0.503 4.623 4.120 0.000 0.000 0.276 10 V C -0.556 175.403 176.094 -0.226 0.000 1.028 10 V CA 0.174 62.371 62.300 -0.172 0.000 0.860 10 V CB 1.060 32.816 31.823 -0.112 0.000 0.990 10 V HN 0.918 nan 8.190 nan 0.000 0.453 11 T N 1.332 115.788 114.554 -0.163 0.000 2.840 11 T HA 0.468 4.818 4.350 0.000 0.000 0.317 11 T C 0.487 175.140 174.700 -0.080 0.000 1.401 11 T CA -0.168 61.859 62.100 -0.123 0.000 1.028 11 T CB 1.618 70.422 68.868 -0.107 0.000 1.317 11 T HN 0.502 nan 8.240 nan 0.000 0.495 12 E N 0.940 121.099 120.200 -0.069 0.000 2.136 12 E HA -0.205 4.145 4.350 0.000 0.000 0.202 12 E C 1.833 178.383 176.600 -0.083 0.000 1.019 12 E CA 1.837 58.193 56.400 -0.074 0.000 0.819 12 E CB -0.130 29.536 29.700 -0.057 0.000 0.739 12 E HN 0.736 nan 8.360 nan 0.000 0.458 13 K N 0.223 120.593 120.400 -0.050 0.000 2.155 13 K HA 0.018 4.338 4.320 0.000 0.000 0.203 13 K C 2.065 178.635 176.600 -0.050 0.000 1.052 13 K CA 0.943 57.204 56.287 -0.043 0.000 0.948 13 K CB -0.068 32.430 32.500 -0.004 0.000 0.728 13 K HN 0.174 nan 8.250 nan 0.000 0.448 14 A N 0.973 123.773 122.820 -0.032 0.000 1.969 14 A HA -0.115 4.205 4.320 0.000 0.000 0.218 14 A C 2.015 179.537 177.584 -0.102 0.000 1.169 14 A CA 1.079 53.091 52.037 -0.042 0.000 0.635 14 A CB -0.307 18.685 19.000 -0.014 0.000 0.810 14 A HN 0.239 nan 8.150 nan 0.000 0.445 15 M N 0.653 120.179 119.600 -0.124 0.000 2.086 15 M HA -0.110 4.370 4.480 0.000 0.000 0.261 15 M C 1.489 177.639 176.300 -0.249 0.000 1.067 15 M CA 1.195 56.395 55.300 -0.166 0.000 1.116 15 M CB -1.749 30.754 32.600 -0.162 0.000 1.348 15 M HN 0.393 nan 8.290 nan 0.000 0.407 16 N N 0.802 119.329 118.700 -0.289 0.000 2.289 16 N HA -0.138 4.602 4.740 0.000 0.000 0.184 16 N C 1.154 176.521 175.510 -0.238 0.000 1.016 16 N CA 1.168 53.950 53.050 -0.445 0.000 0.872 16 N CB -0.339 37.960 38.487 -0.313 0.000 0.973 16 N HN 0.371 nan 8.380 nan 0.000 0.433 17 D N 0.298 120.625 120.400 -0.121 0.000 2.162 17 D HA 0.013 4.653 4.640 0.000 0.000 0.203 17 D C 1.948 178.228 176.300 -0.034 0.000 0.967 17 D CA 0.344 54.321 54.000 -0.040 0.000 0.840 17 D CB 0.012 40.788 40.800 -0.040 0.000 0.972 17 D HN 0.161 nan 8.370 nan 0.000 0.482 18 M N 0.352 119.903 119.600 -0.081 0.000 2.064 18 M HA -0.142 4.338 4.480 0.000 0.000 0.260 18 M C 1.049 177.333 176.300 -0.026 0.000 1.073 18 M CA 1.522 56.783 55.300 -0.065 0.000 1.124 18 M CB 0.119 32.660 32.600 -0.099 0.000 1.326 18 M HN -0.134 nan 8.290 nan 0.000 0.410 19 D N -0.264 120.088 120.400 -0.079 0.000 2.144 19 D HA -0.129 4.511 4.640 0.000 0.000 0.200 19 D C 1.804 178.311 176.300 0.346 0.000 0.978 19 D CA 1.514 55.534 54.000 0.033 0.000 0.833 19 D CB -0.250 40.463 40.800 -0.144 0.000 0.961 19 D HN 0.480 nan 8.370 nan 0.000 0.470 20 F N -0.051 119.892 119.950 -0.012 0.000 2.656 20 F HA 0.146 4.673 4.527 0.000 0.000 0.291 20 F C 1.678 177.473 175.800 -0.008 0.000 1.122 20 F CA 0.080 58.075 58.000 -0.009 0.000 1.427 20 F CB 0.522 39.517 39.000 -0.008 0.000 1.125 20 F HN -0.187 nan 8.300 nan 0.000 0.583 21 Q N -0.309 119.593 119.800 0.171 0.000 2.064 21 Q HA 0.072 4.412 4.340 0.000 0.000 0.213 21 Q C -0.485 175.548 176.000 0.055 0.000 0.779 21 Q CA -0.204 55.655 55.803 0.094 0.000 1.032 21 Q CB 0.560 29.344 28.738 0.077 0.000 1.203 21 Q HN 0.148 nan 8.270 nan 0.000 0.457 22 N N 2.025 120.756 118.700 0.051 0.000 2.714 22 N HA -0.183 4.557 4.740 0.000 0.000 0.253 22 N C -1.515 174.002 175.510 0.013 0.000 1.024 22 N CA 0.930 53.997 53.050 0.028 0.000 0.726 22 N CB -0.376 38.130 38.487 0.031 0.000 0.908 22 N HN 0.194 nan 8.380 nan 0.000 0.542 23 K N 0.360 120.758 120.400 -0.004 0.000 2.375 23 K HA 0.572 4.892 4.320 0.000 0.000 0.249 23 K C -0.606 175.955 176.600 -0.065 0.000 0.942 23 K CA -0.791 55.487 56.287 -0.015 0.000 0.806 23 K CB 1.604 34.099 32.500 -0.008 0.000 1.227 23 K HN 0.052 nan 8.250 nan 0.000 0.430 24 L N 2.659 123.837 121.223 -0.076 0.000 2.325 24 L HA 0.353 4.693 4.340 0.000 0.000 0.281 24 L C -0.495 176.169 176.870 -0.343 0.000 1.004 24 L CA -0.669 54.027 54.840 -0.240 0.000 0.823 24 L CB 1.865 43.786 42.059 -0.229 0.000 1.236 24 L HN 0.453 nan 8.230 nan 0.000 0.415 25 Q N 3.174 122.699 119.800 -0.458 0.000 2.303 25 Q HA 0.529 4.869 4.340 0.000 0.000 0.257 25 Q C -1.480 174.189 176.000 -0.552 0.000 0.941 25 Q CA -0.249 55.349 55.803 -0.341 0.000 0.931 25 Q CB 1.517 30.179 28.738 -0.126 0.000 1.215 25 Q HN 0.352 nan 8.270 nan 0.000 0.437 26 F N 0.456 120.399 119.950 -0.012 0.000 2.551 26 F HA 0.560 5.087 4.527 0.000 0.000 0.316 26 F C 0.036 175.789 175.800 -0.078 0.000 1.089 26 F CA -1.171 56.815 58.000 -0.022 0.000 0.915 26 F CB 1.486 40.470 39.000 -0.026 0.000 1.186 26 F HN 0.455 nan 8.300 nan 0.000 0.456 27 A N 2.658 125.496 122.820 0.030 0.000 2.302 27 A HA 0.650 4.970 4.320 0.000 0.000 0.295 27 A C -0.373 177.173 177.584 -0.064 0.000 1.235 27 A CA -0.428 51.546 52.037 -0.105 0.000 0.876 27 A CB -0.129 18.636 19.000 -0.391 0.000 1.133 27 A HN 0.807 nan 8.150 nan 0.000 0.533 28 V N 0.343 120.250 119.914 -0.010 0.000 3.103 28 V HA 0.569 4.689 4.120 0.000 0.000 0.318 28 V C -0.024 176.062 176.094 -0.014 0.000 1.114 28 V CA -1.131 61.176 62.300 0.012 0.000 1.020 28 V CB 1.589 33.433 31.823 0.035 0.000 1.085 28 V HN 0.753 nan 8.190 nan 0.000 0.446 29 D N 1.422 121.822 120.400 -0.000 0.000 2.382 29 D HA 0.060 4.700 4.640 0.000 0.000 0.245 29 D C 0.573 176.759 176.300 -0.189 0.000 1.120 29 D CA 0.295 54.219 54.000 -0.127 0.000 0.890 29 D CB 1.507 42.169 40.800 -0.230 0.000 1.201 29 D HN 0.874 nan 8.370 nan 0.000 0.433 30 D N 2.630 122.893 120.400 -0.229 0.000 2.352 30 D HA -0.090 4.550 4.640 0.000 0.000 0.232 30 D C 0.875 177.041 176.300 -0.224 0.000 1.055 30 D CA 0.193 54.083 54.000 -0.183 0.000 0.891 30 D CB 0.093 40.808 40.800 -0.141 0.000 0.897 30 D HN 0.368 nan 8.370 nan 0.000 0.529 31 R N 0.270 120.531 120.500 -0.399 0.000 2.334 31 R HA 0.299 4.639 4.340 0.000 0.000 0.212 31 R C 0.865 177.127 176.300 -0.063 0.000 0.897 31 R CA -0.092 55.824 56.100 -0.307 0.000 1.056 31 R CB 0.582 30.552 30.300 -0.550 0.000 1.046 31 R HN 0.035 nan 8.270 nan 0.000 0.513 32 A N 1.931 124.740 122.820 -0.017 0.000 2.401 32 A HA 0.314 4.634 4.320 0.000 0.000 0.259 32 A C 0.489 178.127 177.584 0.091 0.000 1.103 32 A CA -0.368 51.782 52.037 0.190 0.000 0.789 32 A CB 0.409 19.551 19.000 0.237 0.000 1.035 32 A HN 0.304 nan 8.150 nan 0.000 0.491 33 S N 2.177 117.936 115.700 0.098 0.000 2.693 33 S HA 0.346 4.816 4.470 0.000 0.000 0.276 33 S C 0.830 175.459 174.600 0.048 0.000 1.192 33 S CA -0.446 57.788 58.200 0.056 0.000 0.994 33 S CB 0.987 64.218 63.200 0.052 0.000 1.012 33 S HN 0.647 nan 8.310 nan 0.000 0.550 34 K N 0.683 121.103 120.400 0.032 0.000 2.074 34 K HA -0.086 4.234 4.320 0.000 0.000 0.209 34 K C 2.261 178.877 176.600 0.026 0.000 1.048 34 K CA 1.522 57.825 56.287 0.028 0.000 0.926 34 K CB -1.049 31.464 32.500 0.022 0.000 0.713 34 K HN 0.798 nan 8.250 nan 0.000 0.444 35 G N 1.702 110.517 108.800 0.026 0.000 2.491 35 G HA2 -0.304 3.656 3.960 0.000 0.000 0.218 35 G HA3 -0.304 3.656 3.960 0.000 0.000 0.218 35 G C 1.171 176.082 174.900 0.018 0.000 1.180 35 G CA 1.072 46.184 45.100 0.020 0.000 0.774 35 G HN 0.372 nan 8.290 nan 0.000 0.562 36 E N 0.004 120.223 120.200 0.031 0.000 2.110 36 E HA -0.095 4.255 4.350 0.000 0.000 0.193 36 E C 2.726 179.337 176.600 0.019 0.000 0.988 36 E CA 1.017 57.435 56.400 0.030 0.000 0.804 36 E CB -0.205 29.541 29.700 0.076 0.000 0.745 36 E HN 0.332 nan 8.360 nan 0.000 0.458 37 V N 1.664 121.594 119.914 0.026 0.000 2.261 37 V HA -0.284 3.837 4.120 0.000 0.000 0.246 37 V C 2.429 178.510 176.094 -0.022 0.000 1.047 37 V CA 1.849 64.147 62.300 -0.002 0.000 1.015 37 V CB -0.859 30.974 31.823 0.016 0.000 0.642 37 V HN 0.325 nan 8.190 nan 0.000 0.446 38 A N 0.329 123.149 122.820 0.000 0.000 1.873 38 A HA -0.314 4.006 4.320 0.000 0.000 0.218 38 A C 1.991 179.573 177.584 -0.003 0.000 1.193 38 A CA 2.383 54.422 52.037 0.004 0.000 0.629 38 A CB -0.854 18.154 19.000 0.013 0.000 0.826 38 A HN 0.571 nan 8.150 nan 0.000 0.447 39 D N 0.013 120.409 120.400 -0.007 0.000 2.087 39 D HA -0.105 4.535 4.640 0.000 0.000 0.192 39 D C 2.307 178.594 176.300 -0.023 0.000 0.993 39 D CA 1.774 55.766 54.000 -0.013 0.000 0.828 39 D CB -0.815 39.974 40.800 -0.020 0.000 0.968 39 D HN 0.436 nan 8.370 nan 0.000 0.448 40 A N 0.917 123.714 122.820 -0.038 0.000 1.884 40 A HA -0.220 4.100 4.320 0.000 0.000 0.219 40 A C 2.619 180.176 177.584 -0.044 0.000 1.197 40 A CA 2.128 54.132 52.037 -0.056 0.000 0.637 40 A CB -1.045 17.915 19.000 -0.066 0.000 0.827 40 A HN 0.163 nan 8.150 nan 0.000 0.450 41 V N 0.170 120.052 119.914 -0.053 0.000 2.332 41 V HA -0.318 3.802 4.120 0.000 0.000 0.248 41 V C 2.436 178.604 176.094 0.123 0.000 1.055 41 V CA 2.455 64.757 62.300 0.003 0.000 1.038 41 V CB -0.975 30.799 31.823 -0.083 0.000 0.651 41 V HN 0.670 nan 8.190 nan 0.000 0.450 42 E N -0.080 120.155 120.200 0.058 0.000 2.051 42 E HA -0.228 4.122 4.350 0.000 0.000 0.192 42 E C 2.199 178.826 176.600 0.045 0.000 0.991 42 E CA 1.412 57.851 56.400 0.065 0.000 0.799 42 E CB -0.202 29.518 29.700 0.034 0.000 0.748 42 E HN 0.704 nan 8.360 nan 0.000 0.449 43 E N 0.549 120.751 120.200 0.002 0.000 2.204 43 E HA -0.166 4.184 4.350 0.000 0.000 0.195 43 E C 2.065 178.614 176.600 -0.085 0.000 0.990 43 E CA 0.600 56.979 56.400 -0.035 0.000 0.821 43 E CB 0.073 29.744 29.700 -0.048 0.000 0.750 43 E HN 0.170 nan 8.360 nan 0.000 0.477 44 Q N -0.809 118.913 119.800 -0.130 0.000 2.302 44 Q HA -0.007 4.333 4.340 0.000 0.000 0.202 44 Q C 0.679 176.325 176.000 -0.590 0.000 0.936 44 Q CA 0.953 56.520 55.803 -0.395 0.000 0.886 44 Q CB 0.440 28.846 28.738 -0.554 0.000 0.986 44 Q HN 0.465 nan 8.270 nan 0.000 0.487 45 Y N -0.508 119.791 120.300 -0.001 0.000 2.563 45 Y HA 0.186 4.736 4.550 0.000 0.000 0.250 45 Y C -0.057 175.856 175.900 0.022 0.000 1.126 45 Y CA -0.789 57.326 58.100 0.026 0.000 1.231 45 Y CB 0.819 39.314 38.460 0.059 0.000 1.288 45 Y HN -0.011 nan 8.280 nan 0.000 0.537 46 D N 2.013 122.476 120.400 0.104 0.000 2.737 46 D HA -0.134 4.506 4.640 0.000 0.000 0.238 46 D C -0.670 175.683 176.300 0.089 0.000 1.157 46 D CA 1.028 55.070 54.000 0.070 0.000 0.694 46 D CB -0.677 40.150 40.800 0.045 0.000 1.021 46 D HN 0.266 nan 8.370 nan 0.000 0.420 47 V N -2.027 117.947 119.914 0.100 0.000 3.167 47 V HA 0.805 4.925 4.120 0.000 0.000 0.310 47 V C 0.136 176.268 176.094 0.062 0.000 1.207 47 V CA -0.583 61.767 62.300 0.084 0.000 1.059 47 V CB 2.255 34.139 31.823 0.102 0.000 1.079 47 V HN 0.063 nan 8.190 nan 0.000 0.446 48 T N 1.405 115.989 114.554 0.050 0.000 2.788 48 T HA 0.517 4.867 4.350 0.000 0.000 0.296 48 T C -0.381 174.342 174.700 0.039 0.000 1.009 48 T CA -0.188 61.935 62.100 0.039 0.000 0.949 48 T CB 0.998 69.884 68.868 0.030 0.000 0.946 48 T HN 0.680 nan 8.240 nan 0.000 0.453 49 V N 5.046 124.983 119.914 0.038 0.000 2.387 49 V HA 0.097 4.217 4.120 0.000 0.000 0.260 49 V C 1.370 177.483 176.094 0.030 0.000 1.054 49 V CA -0.088 62.234 62.300 0.038 0.000 0.967 49 V CB 0.548 32.394 31.823 0.038 0.000 1.036 49 V HN 0.820 nan 8.190 nan 0.000 0.481 50 E N 3.099 123.317 120.200 0.030 0.000 2.072 50 E HA -0.049 4.301 4.350 0.000 0.000 0.190 50 E C 0.760 177.374 176.600 0.023 0.000 0.982 50 E CA 0.723 57.137 56.400 0.024 0.000 0.803 50 E CB 0.402 30.116 29.700 0.023 0.000 0.755 50 E HN 0.796 nan 8.360 nan 0.000 0.453 51 Q N -0.634 119.182 119.800 0.027 0.000 2.435 51 Q HA 0.411 4.751 4.340 0.000 0.000 0.282 51 Q C -1.963 174.055 176.000 0.031 0.000 1.020 51 Q CA -0.453 55.365 55.803 0.025 0.000 0.820 51 Q CB 2.355 31.106 28.738 0.021 0.000 1.436 51 Q HN -0.122 nan 8.270 nan 0.000 0.395 52 V N 3.236 123.167 119.914 0.029 0.000 2.524 52 V HA 0.452 4.572 4.120 0.000 0.000 0.297 52 V C -0.870 175.239 176.094 0.025 0.000 1.035 52 V CA -0.758 61.563 62.300 0.034 0.000 0.867 52 V CB 1.799 33.644 31.823 0.035 0.000 1.004 52 V HN 0.741 nan 8.190 nan 0.000 0.426 53 N N 2.580 121.293 118.700 0.022 0.000 2.399 53 N HA 0.678 5.418 4.740 0.000 0.000 0.295 53 N C -0.321 175.193 175.510 0.006 0.000 1.048 53 N CA -0.302 52.754 53.050 0.010 0.000 0.886 53 N CB 2.774 41.264 38.487 0.005 0.000 1.185 53 N HN 0.783 nan 8.380 nan 0.000 0.487 54 T N -1.084 113.469 114.554 -0.000 0.000 2.940 54 T HA 0.473 4.823 4.350 0.000 0.000 0.288 54 T C -0.645 174.043 174.700 -0.020 0.000 1.045 54 T CA -0.784 61.311 62.100 -0.008 0.000 1.018 54 T CB 2.663 71.528 68.868 -0.004 0.000 1.151 54 T HN 0.459 nan 8.240 nan 0.000 0.529 55 Q N 0.700 120.482 119.800 -0.031 0.000 2.378 55 Q HA 0.231 4.571 4.340 0.000 0.000 0.262 55 Q C -1.797 174.178 176.000 -0.043 0.000 0.978 55 Q CA -0.647 55.133 55.803 -0.038 0.000 0.918 55 Q CB 1.745 30.454 28.738 -0.049 0.000 1.415 55 Q HN 0.738 nan 8.270 nan 0.000 0.409 56 N N 2.566 121.245 118.700 -0.035 0.000 2.469 56 N HA 0.196 4.936 4.740 0.000 0.000 0.239 56 N C -0.946 174.545 175.510 -0.031 0.000 1.053 56 N CA 0.157 53.185 53.050 -0.035 0.000 0.937 56 N CB 1.372 39.839 38.487 -0.032 0.000 1.163 56 N HN 0.484 nan 8.380 nan 0.000 0.509 57 T N 2.563 117.097 114.554 -0.033 0.000 2.918 57 T HA 0.087 4.437 4.350 0.000 0.000 0.302 57 T C 1.801 176.494 174.700 -0.011 0.000 1.045 57 T CA -0.231 61.854 62.100 -0.024 0.000 1.114 57 T CB 0.662 69.514 68.868 -0.027 0.000 0.965 57 T HN 0.223 nan 8.240 nan 0.000 0.540 58 M N 2.309 121.906 119.600 -0.004 0.000 2.793 58 M HA 0.019 4.499 4.480 0.000 0.000 0.215 58 M C 0.346 176.651 176.300 0.008 0.000 1.087 58 M CA 0.547 55.847 55.300 0.001 0.000 1.033 58 M CB -1.049 31.552 32.600 0.002 0.000 1.760 58 M HN 0.471 nan 8.290 nan 0.000 0.514 59 D N -0.767 119.641 120.400 0.013 0.000 2.454 59 D HA 0.258 4.898 4.640 0.000 0.000 0.214 59 D C 1.485 177.795 176.300 0.016 0.000 1.088 59 D CA 0.866 54.881 54.000 0.024 0.000 0.855 59 D CB 0.741 41.571 40.800 0.049 0.000 1.025 59 D HN 0.444 nan 8.370 nan 0.000 0.502 60 G N 1.093 109.894 108.800 0.002 0.000 2.144 60 G HA2 -0.215 3.745 3.960 0.000 0.000 0.218 60 G HA3 -0.215 3.745 3.960 0.000 0.000 0.218 60 G C 0.141 175.031 174.900 -0.017 0.000 0.988 60 G CA -0.077 45.017 45.100 -0.009 0.000 0.659 60 G HN 0.346 nan 8.290 nan 0.000 0.522 61 E N -0.669 119.525 120.200 -0.011 0.000 2.355 61 E HA 0.629 4.979 4.350 0.000 0.000 0.261 61 E C -0.373 176.207 176.600 -0.034 0.000 0.943 61 E CA -1.058 55.330 56.400 -0.019 0.000 0.806 61 E CB 1.834 31.541 29.700 0.010 0.000 1.286 61 E HN 0.142 nan 8.360 nan 0.000 0.424 62 K N 1.139 121.513 120.400 -0.044 0.000 2.123 62 K HA 0.336 4.656 4.320 0.000 0.000 0.259 62 K C -1.004 175.564 176.600 -0.054 0.000 0.960 62 K CA -0.535 55.724 56.287 -0.048 0.000 0.872 62 K CB 1.399 33.871 32.500 -0.047 0.000 1.079 62 K HN 0.273 nan 8.250 nan 0.000 0.440 63 K N 1.431 121.788 120.400 -0.072 0.000 2.259 63 K HA 0.619 4.939 4.320 0.000 0.000 0.249 63 K C -1.820 174.748 176.600 -0.054 0.000 0.942 63 K CA -0.737 55.483 56.287 -0.112 0.000 0.816 63 K CB 1.904 34.275 32.500 -0.215 0.000 1.155 63 K HN 0.639 nan 8.250 nan 0.000 0.428 64 A N 2.740 125.552 122.820 -0.012 0.000 2.374 64 A HA 0.527 4.847 4.320 0.000 0.000 0.305 64 A C -1.435 176.184 177.584 0.057 0.000 1.053 64 A CA -0.717 51.346 52.037 0.043 0.000 0.726 64 A CB 1.556 20.614 19.000 0.096 0.000 1.229 64 A HN 0.410 nan 8.150 nan 0.000 0.431 65 V N 2.992 122.926 119.914 0.033 0.000 2.328 65 V HA 0.461 4.581 4.120 0.000 0.000 0.278 65 V C -0.408 175.719 176.094 0.056 0.000 1.021 65 V CA -0.449 61.863 62.300 0.020 0.000 0.838 65 V CB 1.100 32.920 31.823 -0.006 0.000 0.999 65 V HN 0.627 nan 8.190 nan 0.000 0.447 66 V N 5.413 125.380 119.914 0.089 0.000 2.409 66 V HA 0.518 4.638 4.120 0.000 0.000 0.291 66 V C 0.122 176.256 176.094 0.067 0.000 1.020 66 V CA -0.784 61.577 62.300 0.102 0.000 0.848 66 V CB 1.714 33.648 31.823 0.186 0.000 0.990 66 V HN 0.840 nan 8.190 nan 0.000 0.430 67 R N 4.002 124.530 120.500 0.047 0.000 2.368 67 R HA 0.713 5.053 4.340 0.000 0.000 0.302 67 R C -1.018 175.305 176.300 0.038 0.000 1.002 67 R CA -0.533 55.588 56.100 0.034 0.000 0.929 67 R CB 1.013 31.329 30.300 0.028 0.000 1.073 67 R HN 0.686 nan 8.270 nan 0.000 0.464 68 L N 1.836 123.079 121.223 0.033 0.000 2.358 68 L HA 0.406 4.746 4.340 0.000 0.000 0.268 68 L C 0.430 177.317 176.870 0.029 0.000 1.032 68 L CA -0.921 53.940 54.840 0.035 0.000 0.805 68 L CB 1.713 43.792 42.059 0.034 0.000 1.253 68 L HN 0.718 nan 8.230 nan 0.000 0.452 69 S N -1.095 114.622 115.700 0.029 0.000 2.576 69 S HA 0.098 4.568 4.470 0.000 0.000 0.276 69 S C 0.695 175.309 174.600 0.023 0.000 1.339 69 S CA -0.609 57.606 58.200 0.024 0.000 1.039 69 S CB 0.934 64.148 63.200 0.024 0.000 0.902 69 S HN 0.684 nan 8.310 nan 0.000 0.516 70 E N 0.669 120.882 120.200 0.020 0.000 2.284 70 E HA -0.240 4.110 4.350 0.000 0.000 0.200 70 E C 1.192 177.804 176.600 0.020 0.000 1.008 70 E CA 1.274 57.686 56.400 0.019 0.000 0.829 70 E CB -0.107 29.603 29.700 0.016 0.000 0.744 70 E HN 0.760 nan 8.360 nan 0.000 0.491 71 D N 0.739 121.151 120.400 0.020 0.000 2.264 71 D HA -0.090 4.550 4.640 0.000 0.000 0.208 71 D C 0.081 176.396 176.300 0.025 0.000 0.966 71 D CA 0.700 54.712 54.000 0.021 0.000 0.864 71 D CB 0.253 41.065 40.800 0.021 0.000 0.933 71 D HN 0.101 nan 8.370 nan 0.000 0.499 72 D N 0.090 120.506 120.400 0.028 0.000 2.326 72 D HA 0.200 4.840 4.640 0.000 0.000 0.248 72 D C -0.574 175.744 176.300 0.029 0.000 1.001 72 D CA -0.354 53.665 54.000 0.032 0.000 0.961 72 D CB 1.740 42.563 40.800 0.039 0.000 1.183 72 D HN -0.011 nan 8.370 nan 0.000 0.502 73 D N -0.186 120.231 120.400 0.029 0.000 2.620 73 D HA 0.322 4.962 4.640 0.000 0.000 0.252 73 D C 0.373 176.684 176.300 0.018 0.000 1.207 73 D CA -0.599 53.416 54.000 0.024 0.000 0.884 73 D CB 1.980 42.796 40.800 0.025 0.000 1.262 73 D HN 0.310 nan 8.370 nan 0.000 0.552 74 A N 3.992 126.817 122.820 0.008 0.000 1.883 74 A HA -0.251 4.069 4.320 0.000 0.000 0.217 74 A C 1.899 179.470 177.584 -0.022 0.000 1.186 74 A CA 1.591 53.619 52.037 -0.015 0.000 0.624 74 A CB -0.434 18.553 19.000 -0.023 0.000 0.822 74 A HN 0.746 nan 8.150 nan 0.000 0.444 75 Q N -0.481 119.313 119.800 -0.009 0.000 2.152 75 Q HA -0.242 4.098 4.340 0.000 0.000 0.206 75 Q C 2.014 178.014 176.000 -0.001 0.000 0.985 75 Q CA 1.876 57.673 55.803 -0.010 0.000 0.863 75 Q CB -0.241 28.501 28.738 0.005 0.000 0.904 75 Q HN 0.784 nan 8.270 nan 0.000 0.422 76 E N -0.092 120.115 120.200 0.012 0.000 2.033 76 E HA -0.115 4.235 4.350 0.000 0.000 0.189 76 E C 2.194 178.815 176.600 0.034 0.000 0.979 76 E CA 1.216 57.630 56.400 0.024 0.000 0.802 76 E CB 0.045 29.762 29.700 0.029 0.000 0.763 76 E HN 0.136 nan 8.360 nan 0.000 0.449 77 V N 1.659 121.593 119.914 0.033 0.000 2.392 77 V HA -0.271 3.849 4.120 0.000 0.000 0.249 77 V C 2.309 178.429 176.094 0.044 0.000 1.059 77 V CA 1.969 64.302 62.300 0.055 0.000 1.051 77 V CB -0.712 31.126 31.823 0.025 0.000 0.658 77 V HN 0.295 nan 8.190 nan 0.000 0.455 78 A N 0.498 123.314 122.820 -0.007 0.000 2.021 78 A HA -0.085 4.235 4.320 0.000 0.000 0.216 78 A C 2.463 180.058 177.584 0.019 0.000 1.163 78 A CA 1.381 53.410 52.037 -0.014 0.000 0.676 78 A CB -0.522 18.435 19.000 -0.072 0.000 0.818 78 A HN 0.662 nan 8.150 nan 0.000 0.453 79 S N 1.114 116.825 115.700 0.019 0.000 2.442 79 S HA -0.198 4.272 4.470 0.000 0.000 0.236 79 S C 1.800 176.422 174.600 0.037 0.000 1.007 79 S CA 1.059 59.272 58.200 0.021 0.000 0.965 79 S CB -0.519 62.690 63.200 0.016 0.000 0.773 79 S HN 0.757 nan 8.310 nan 0.000 0.504 80 R N 1.526 122.061 120.500 0.059 0.000 2.313 80 R HA 0.319 4.659 4.340 0.000 0.000 0.199 80 R C 1.044 177.390 176.300 0.077 0.000 0.958 80 R CA 0.287 56.426 56.100 0.066 0.000 1.047 80 R CB -0.784 29.562 30.300 0.077 0.000 0.955 80 R HN 0.665 nan 8.270 nan 0.000 0.481 81 I N 0.000 120.622 120.570 0.087 0.000 0.000 81 I HA 0.000 4.170 4.170 0.000 0.000 0.000 81 I CA 0.000 61.356 61.300 0.093 0.000 0.000 81 I CB 0.000 38.094 38.000 0.158 0.000 0.000 81 I HN 0.000 nan 8.210 nan 0.000 0.000