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 2qr0_1_D DATA FIRST_RESID 13 DATA SEQUENCE EVVKFMDVYQ RSYcHPIETL VDIFQEYPDE IEYIFKPSCV PLMRcGGCcN DATA SEQUENCE DEGLEcVPTE ESNITMQIMR IKPHQGQHIG EMSFLQHNKc EcRPKKD 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 13 E HA 0.000 nan 4.350 nan 0.000 0.291 13 E C 0.000 176.608 176.600 0.013 0.000 1.382 13 E CA 0.000 56.406 56.400 0.011 0.000 0.976 13 E CB 0.000 29.706 29.700 0.010 0.000 0.812 14 V N 1.363 121.287 119.914 0.017 0.000 2.655 14 V HA 0.243 4.363 4.120 -0.000 0.000 0.300 14 V C 0.172 176.280 176.094 0.024 0.000 1.044 14 V CA -0.505 61.808 62.300 0.022 0.000 1.095 14 V CB 0.879 32.718 31.823 0.027 0.000 0.952 14 V HN 0.456 nan 8.190 nan 0.000 0.485 15 V N 6.057 125.986 119.914 0.026 0.000 2.498 15 V HA 0.245 4.365 4.120 -0.000 0.000 0.279 15 V C 0.591 176.710 176.094 0.041 0.000 1.048 15 V CA -0.790 61.525 62.300 0.025 0.000 0.967 15 V CB 0.766 32.599 31.823 0.015 0.000 0.988 15 V HN 0.856 nan 8.190 nan 0.000 0.473 16 K N 3.300 123.728 120.400 0.047 0.000 2.138 16 K HA 0.232 4.552 4.320 -0.000 0.000 0.251 16 K C 0.857 177.524 176.600 0.111 0.000 1.015 16 K CA -0.436 55.902 56.287 0.084 0.000 0.917 16 K CB 0.908 33.455 32.500 0.079 0.000 1.021 16 K HN 0.510 nan 8.250 nan 0.000 0.485 17 F N 1.515 121.478 119.950 0.022 0.000 2.069 17 F HA -0.242 4.285 4.527 -0.000 0.000 0.298 17 F C 2.055 177.887 175.800 0.053 0.000 1.113 17 F CA 1.735 59.756 58.000 0.036 0.000 1.214 17 F CB -0.025 38.984 39.000 0.014 0.000 0.978 17 F HN 0.352 nan 8.300 nan 0.000 0.474 18 M N 0.305 119.990 119.600 0.142 0.000 2.213 18 M HA -0.193 4.287 4.480 -0.000 0.000 0.263 18 M C 1.639 177.919 176.300 -0.034 0.000 1.062 18 M CA 1.428 56.747 55.300 0.031 0.000 1.105 18 M CB -1.235 31.423 32.600 0.097 0.000 1.385 18 M HN 0.189 nan 8.290 nan 0.000 0.417 19 D N -0.191 120.197 120.400 -0.021 0.000 2.103 19 D HA -0.076 4.564 4.640 -0.000 0.000 0.199 19 D C 2.233 178.500 176.300 -0.054 0.000 0.978 19 D CA 0.985 54.969 54.000 -0.025 0.000 0.829 19 D CB -0.199 40.597 40.800 -0.008 0.000 0.981 19 D HN 0.137 nan 8.370 nan 0.000 0.464 20 V N 0.583 120.444 119.914 -0.087 0.000 2.295 20 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 20 V C 2.198 178.214 176.094 -0.130 0.000 1.049 20 V CA 1.385 63.624 62.300 -0.101 0.000 1.024 20 V CB -0.666 31.093 31.823 -0.106 0.000 0.648 20 V HN 0.173 nan 8.190 nan 0.000 0.447 21 Y N 0.868 120.945 120.300 -0.372 0.000 2.097 21 Y HA -0.298 4.252 4.550 -0.000 0.000 0.282 21 Y C 2.751 178.559 175.900 -0.154 0.000 1.152 21 Y CA 2.195 60.094 58.100 -0.335 0.000 1.136 21 Y CB -0.236 37.893 38.460 -0.551 0.000 0.975 21 Y HN 0.258 nan 8.280 nan 0.000 0.498 22 Q N -0.430 119.408 119.800 0.062 0.000 2.124 22 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 22 Q C 2.245 178.195 176.000 -0.083 0.000 0.977 22 Q CA 1.608 57.423 55.803 0.019 0.000 0.850 22 Q CB -0.138 28.606 28.738 0.009 0.000 0.901 22 Q HN 0.489 nan 8.270 nan 0.000 0.429 23 R N 0.061 120.506 120.500 -0.092 0.000 2.193 23 R HA -0.021 4.319 4.340 -0.000 0.000 0.213 23 R C 1.736 177.998 176.300 -0.063 0.000 1.055 23 R CA 1.237 57.268 56.100 -0.114 0.000 0.995 23 R CB 0.196 30.462 30.300 -0.057 0.000 0.893 23 R HN 0.123 nan 8.270 nan 0.000 0.459 24 S N -1.138 114.523 115.700 -0.065 0.000 2.601 24 S HA 0.108 4.578 4.470 -0.000 0.000 0.244 24 S C -0.344 174.221 174.600 -0.058 0.000 1.001 24 S CA -0.778 57.400 58.200 -0.037 0.000 0.984 24 S CB 0.003 63.157 63.200 -0.076 0.000 0.842 24 S HN 0.184 nan 8.310 nan 0.000 0.474 25 Y N 1.624 121.804 120.300 -0.199 0.000 2.320 25 Y HA 0.442 4.992 4.550 -0.000 0.000 0.324 25 Y C 0.615 176.526 175.900 0.019 0.000 1.190 25 Y CA -1.941 56.040 58.100 -0.199 0.000 1.215 25 Y CB 0.941 39.254 38.460 -0.245 0.000 1.221 25 Y HN 0.363 nan 8.280 nan 0.000 0.486 26 c N 9.423 127.604 118.600 -0.698 0.000 2.250 26 c HA 0.117 4.687 4.570 -0.000 0.000 0.405 26 c C -0.309 173.696 174.090 -0.141 0.000 1.516 26 c CA 0.430 56.500 56.329 -0.432 0.000 1.412 26 c CB -2.826 39.341 42.510 -0.572 0.000 2.534 26 c HN 0.917 nan 8.230 nan 0.000 0.621 27 H N 4.415 123.395 119.070 -0.150 0.000 3.008 27 H HA 0.663 5.219 4.556 -0.000 0.000 0.354 27 H C -3.370 171.936 175.328 -0.036 0.000 1.252 27 H CA -2.334 53.678 56.048 -0.061 0.000 1.117 27 H CB 0.821 30.577 29.762 -0.010 0.000 1.857 27 H HN 0.311 nan 8.280 nan 0.000 0.547 28 P HA 0.380 nan 4.420 nan 0.000 0.276 28 P C -0.455 176.666 177.300 -0.299 0.000 1.230 28 P CA -0.182 62.821 63.100 -0.162 0.000 0.776 28 P CB 1.069 32.761 31.700 -0.014 0.000 0.888 29 I N 0.284 120.689 120.570 -0.275 0.000 2.827 29 I HA 0.240 4.410 4.170 -0.000 0.000 0.298 29 I C -0.312 175.723 176.117 -0.138 0.000 1.235 29 I CA -1.233 59.928 61.300 -0.233 0.000 1.021 29 I CB 2.358 40.155 38.000 -0.337 0.000 1.259 29 I HN 0.227 nan 8.210 nan 0.000 0.427 30 E N 4.258 124.403 120.200 -0.093 0.000 2.383 30 E HA 0.123 4.473 4.350 -0.000 0.000 0.257 30 E C -1.188 175.354 176.600 -0.097 0.000 1.079 30 E CA 0.374 56.722 56.400 -0.087 0.000 0.934 30 E CB 0.465 30.128 29.700 -0.062 0.000 0.978 30 E HN 0.506 nan 8.360 nan 0.000 0.462 31 T N 4.844 119.327 114.554 -0.117 0.000 2.856 31 T HA 0.369 4.719 4.350 -0.000 0.000 0.283 31 T C -0.221 174.399 174.700 -0.134 0.000 1.008 31 T CA -0.676 61.354 62.100 -0.117 0.000 0.997 31 T CB 0.837 69.630 68.868 -0.124 0.000 0.992 31 T HN 0.380 nan 8.240 nan 0.000 0.454 32 L N 3.018 124.169 121.223 -0.119 0.000 2.255 32 L HA 0.490 4.830 4.340 -0.000 0.000 0.289 32 L C -0.530 176.254 176.870 -0.144 0.000 1.046 32 L CA -0.688 54.072 54.840 -0.134 0.000 0.816 32 L CB 0.836 42.833 42.059 -0.103 0.000 1.197 32 L HN 0.346 nan 8.230 nan 0.000 0.427 33 V N 2.295 122.090 119.914 -0.198 0.000 2.435 33 V HA 0.212 4.332 4.120 -0.000 0.000 0.290 33 V C 0.076 176.045 176.094 -0.209 0.000 1.030 33 V CA -0.779 61.402 62.300 -0.199 0.000 0.881 33 V CB 1.843 33.514 31.823 -0.254 0.000 0.983 33 V HN 0.574 nan 8.190 nan 0.000 0.445 34 D N 2.956 123.281 120.400 -0.126 0.000 2.390 34 D HA 0.175 4.815 4.640 -0.000 0.000 0.249 34 D C 1.116 177.356 176.300 -0.100 0.000 1.144 34 D CA 0.152 54.102 54.000 -0.083 0.000 0.880 34 D CB 1.296 42.101 40.800 0.008 0.000 1.182 34 D HN 0.450 nan 8.370 nan 0.000 0.451 35 I N 3.406 123.897 120.570 -0.132 0.000 2.286 35 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 35 I C 2.021 178.150 176.117 0.019 0.000 1.115 35 I CA 0.415 61.607 61.300 -0.180 0.000 1.392 35 I CB -0.165 37.609 38.000 -0.377 0.000 1.065 35 I HN 0.416 nan 8.210 nan 0.000 0.418 36 F N 1.460 121.409 119.950 -0.002 0.000 2.095 36 F HA -0.292 4.235 4.527 0.000 0.000 0.298 36 F C 2.717 178.545 175.800 0.046 0.000 1.104 36 F CA 1.728 59.785 58.000 0.095 0.000 1.232 36 F CB -0.996 38.078 39.000 0.124 0.000 0.987 36 F HN 0.183 nan 8.300 nan 0.000 0.475 37 Q N -0.208 119.698 119.800 0.177 0.000 2.135 37 Q HA -0.205 4.135 4.340 -0.000 0.000 0.204 37 Q C 2.019 178.042 176.000 0.038 0.000 0.981 37 Q CA 1.696 57.537 55.803 0.063 0.000 0.856 37 Q CB 0.034 28.787 28.738 0.025 0.000 0.902 37 Q HN 0.309 nan 8.270 nan 0.000 0.425 38 E N -0.506 119.697 120.200 0.005 0.000 2.076 38 E HA -0.072 4.278 4.350 -0.000 0.000 0.190 38 E C -0.108 176.564 176.600 0.121 0.000 0.979 38 E CA 0.762 57.142 56.400 -0.033 0.000 0.807 38 E CB 0.251 29.842 29.700 -0.181 0.000 0.761 38 E HN 0.303 nan 8.360 nan 0.000 0.454 39 Y N 0.957 121.295 120.300 0.063 0.000 2.842 39 Y HA 0.243 4.793 4.550 -0.000 0.000 0.334 39 Y C -1.688 174.258 175.900 0.076 0.000 1.019 39 Y CA -3.470 54.653 58.100 0.038 0.000 1.258 39 Y CB 0.941 39.398 38.460 -0.005 0.000 1.106 39 Y HN -0.001 nan 8.280 nan 0.000 0.545 40 P HA 0.021 nan 4.420 nan 0.000 0.240 40 P C 0.290 177.561 177.300 -0.049 0.000 1.190 40 P CA 0.777 63.854 63.100 -0.038 0.000 0.781 40 P CB 0.694 32.355 31.700 -0.064 0.000 0.931 41 D N 0.157 120.564 120.400 0.012 0.000 2.277 41 D HA -0.043 4.597 4.640 -0.000 0.000 0.208 41 D C 0.561 176.871 176.300 0.016 0.000 0.962 41 D CA 0.744 54.739 54.000 -0.009 0.000 0.865 41 D CB -0.147 40.636 40.800 -0.029 0.000 0.939 41 D HN 0.267 nan 8.370 nan 0.000 0.510 42 E N 1.258 121.506 120.200 0.079 0.000 1.861 42 E HA 0.157 4.507 4.350 -0.000 0.000 0.263 42 E C 1.111 177.879 176.600 0.280 0.000 1.137 42 E CA -0.071 56.382 56.400 0.090 0.000 0.944 42 E CB 0.730 30.495 29.700 0.109 0.000 1.092 42 E HN 0.380 nan 8.360 nan 0.000 0.420 43 I N -0.094 120.602 120.570 0.210 0.000 3.790 43 I HA -0.081 4.089 4.170 -0.000 0.000 0.305 43 I C 1.889 178.175 176.117 0.282 0.000 1.253 43 I CA -0.061 61.423 61.300 0.307 0.000 1.355 43 I CB -0.259 37.818 38.000 0.128 0.000 1.137 43 I HN 0.174 nan 8.210 nan 0.000 0.435 44 E N 2.360 122.709 120.200 0.249 0.000 2.187 44 E HA -0.208 4.142 4.350 -0.000 0.000 0.199 44 E C 0.268 177.018 176.600 0.250 0.000 1.004 44 E CA 1.294 57.852 56.400 0.263 0.000 0.813 44 E CB -0.701 29.189 29.700 0.317 0.000 0.736 44 E HN 0.555 nan 8.360 nan 0.000 0.468 45 Y N 0.356 120.585 120.300 -0.118 0.000 2.307 45 Y HA 0.388 4.938 4.550 0.000 0.000 0.324 45 Y C 0.915 176.487 175.900 -0.547 0.000 1.238 45 Y CA -1.088 56.792 58.100 -0.367 0.000 1.280 45 Y CB 1.080 39.163 38.460 -0.628 0.000 1.248 45 Y HN -0.180 nan 8.280 nan 0.000 0.508 46 I N 3.010 123.353 120.570 -0.377 0.000 2.378 46 I HA 0.206 4.376 4.170 -0.000 0.000 0.291 46 I C -1.117 174.758 176.117 -0.404 0.000 0.992 46 I CA -0.621 60.446 61.300 -0.387 0.000 1.154 46 I CB 1.134 39.017 38.000 -0.195 0.000 1.315 46 I HN 0.398 nan 8.210 nan 0.000 0.448 47 F N 5.291 125.201 119.950 -0.066 0.000 2.420 47 F HA 0.447 4.974 4.527 -0.000 0.000 0.342 47 F C 0.430 176.203 175.800 -0.046 0.000 1.113 47 F CA -0.642 57.342 58.000 -0.026 0.000 1.059 47 F CB 1.145 40.128 39.000 -0.028 0.000 1.128 47 F HN 0.245 nan 8.300 nan 0.000 0.475 48 K N 5.366 125.866 120.400 0.166 0.000 2.463 48 K HA 0.408 4.728 4.320 -0.000 0.000 0.255 48 K C -2.743 173.902 176.600 0.075 0.000 0.942 48 K CA -2.076 54.258 56.287 0.078 0.000 0.814 48 K CB 1.892 34.412 32.500 0.034 0.000 1.122 48 K HN 0.240 nan 8.250 nan 0.000 0.425 49 P HA -0.010 nan 4.420 nan 0.000 0.272 49 P C 0.357 177.673 177.300 0.027 0.000 1.230 49 P CA -0.124 62.985 63.100 0.014 0.000 0.788 49 P CB 1.073 32.761 31.700 -0.021 0.000 0.949 50 S N -0.125 115.579 115.700 0.006 0.000 2.522 50 S HA 0.011 4.481 4.470 -0.000 0.000 0.227 50 S C 0.974 175.540 174.600 -0.056 0.000 0.986 50 S CA 0.220 58.423 58.200 0.005 0.000 0.929 50 S CB -1.146 62.040 63.200 -0.022 0.000 0.769 50 S HN 0.733 nan 8.310 nan 0.000 0.529 51 C N 0.067 119.312 119.300 -0.093 0.000 3.080 51 C HA 0.963 5.423 4.460 -0.000 0.000 0.307 51 C C -0.562 174.298 174.990 -0.215 0.000 1.311 51 C CA -0.588 58.335 59.018 -0.160 0.000 1.533 51 C CB 1.206 28.873 27.740 -0.121 0.000 1.970 51 C HN 0.638 nan 8.230 nan 0.000 0.467 52 V N -2.756 116.965 119.914 -0.322 0.000 3.007 52 V HA 0.889 5.009 4.120 -0.000 0.000 0.311 52 V C -3.032 172.876 176.094 -0.310 0.000 1.120 52 V CA -1.885 60.198 62.300 -0.361 0.000 0.980 52 V CB 1.932 33.367 31.823 -0.647 0.000 1.033 52 V HN 0.899 nan 8.190 nan 0.000 0.429 53 P HA 0.560 nan 4.420 nan 0.000 0.291 53 P C -1.069 176.117 177.300 -0.189 0.000 1.340 53 P CA -0.116 62.877 63.100 -0.178 0.000 0.799 53 P CB 1.033 32.661 31.700 -0.120 0.000 0.917 54 L N 3.298 124.400 121.223 -0.201 0.000 2.323 54 L HA 0.578 4.918 4.340 -0.000 0.000 0.265 54 L C 0.576 177.350 176.870 -0.160 0.000 1.012 54 L CA -1.260 53.468 54.840 -0.188 0.000 0.820 54 L CB 1.768 43.682 42.059 -0.242 0.000 1.334 54 L HN 0.132 nan 8.230 nan 0.000 0.427 55 M N 2.524 122.039 119.600 -0.142 0.000 2.120 55 M HA 0.412 4.892 4.480 -0.000 0.000 0.354 55 M C -0.538 175.647 176.300 -0.192 0.000 1.287 55 M CA -0.061 55.164 55.300 -0.125 0.000 1.103 55 M CB 0.526 33.085 32.600 -0.068 0.000 1.623 55 M HN 0.417 nan 8.290 nan 0.000 0.471 56 R N 1.281 121.679 120.500 -0.170 0.000 2.771 56 R HA 0.438 4.778 4.340 -0.000 0.000 0.274 56 R C -1.254 175.054 176.300 0.013 0.000 0.987 56 R CA -0.606 55.396 56.100 -0.164 0.000 0.908 56 R CB 1.823 31.996 30.300 -0.213 0.000 1.213 56 R HN 0.681 nan 8.270 nan 0.000 0.468 57 c N 2.166 120.917 118.600 0.252 0.000 2.619 57 c HA 0.482 5.052 4.570 -0.000 0.000 0.389 57 c C 1.215 175.281 174.090 -0.040 0.000 1.314 57 c CA 0.023 56.382 56.329 0.050 0.000 1.678 57 c CB -0.795 41.721 42.510 0.009 0.000 2.398 57 c HN 0.780 nan 8.230 nan 0.000 0.582 58 G N 1.778 110.502 108.800 -0.127 0.000 3.175 58 G HA2 0.839 4.799 3.960 -0.000 0.000 0.255 58 G HA3 0.839 4.799 3.960 -0.000 0.000 0.255 58 G C -0.158 174.660 174.900 -0.137 0.000 1.352 58 G CA 0.167 45.193 45.100 -0.123 0.000 1.037 58 G HN 1.464 nan 8.290 nan 0.000 0.556 59 G N -2.426 106.313 108.800 -0.102 0.000 2.746 59 G HA2 0.297 4.257 3.960 -0.000 0.000 0.685 59 G HA3 0.297 4.257 3.960 -0.000 0.000 0.685 59 G C 0.021 174.851 174.900 -0.117 0.000 1.350 59 G CA -0.160 44.890 45.100 -0.084 0.000 0.837 59 G HN 2.077 nan 8.290 nan 0.000 0.564 60 C N -1.494 117.731 119.300 -0.125 0.000 2.435 60 C HA 0.741 5.201 4.460 -0.000 0.000 0.333 60 C C 1.547 176.438 174.990 -0.165 0.000 1.202 60 C CA -0.219 58.729 59.018 -0.117 0.000 1.830 60 C CB 0.894 28.593 27.740 -0.070 0.000 2.326 60 C HN 1.108 nan 8.230 nan 0.000 0.507 61 c N 1.441 119.971 118.600 -0.116 0.000 2.696 61 c HA 0.196 4.766 4.570 -0.000 0.000 0.264 61 c C 0.693 174.838 174.090 0.092 0.000 1.288 61 c CA 0.032 56.326 56.329 -0.059 0.000 1.717 61 c CB -2.003 40.473 42.510 -0.056 0.000 1.893 61 c HN 1.014 nan 8.230 nan 0.000 0.577 62 N N 2.158 120.890 118.700 0.054 0.000 2.746 62 N HA -0.142 4.598 4.740 -0.000 0.000 0.250 62 N C -0.924 174.642 175.510 0.095 0.000 1.055 62 N CA 1.517 54.623 53.050 0.093 0.000 0.699 62 N CB -1.153 37.433 38.487 0.165 0.000 0.919 62 N HN 0.746 nan 8.380 nan 0.000 0.548 63 D N -0.717 119.718 120.400 0.059 0.000 2.625 63 D HA 0.035 4.675 4.640 -0.000 0.000 0.203 63 D C 0.277 176.594 176.300 0.029 0.000 1.230 63 D CA -0.340 53.690 54.000 0.050 0.000 0.784 63 D CB 0.840 41.675 40.800 0.057 0.000 1.936 63 D HN -0.121 nan 8.370 nan 0.000 0.522 64 E N 1.735 121.950 120.200 0.025 0.000 2.268 64 E HA -0.026 4.324 4.350 -0.000 0.000 0.195 64 E C 1.553 178.160 176.600 0.011 0.000 0.995 64 E CA 0.729 57.139 56.400 0.016 0.000 0.836 64 E CB 0.175 29.885 29.700 0.016 0.000 0.763 64 E HN 0.569 nan 8.360 nan 0.000 0.491 65 G N 0.256 109.065 108.800 0.015 0.000 3.181 65 G HA2 0.222 4.182 3.960 -0.000 0.000 0.219 65 G HA3 0.222 4.182 3.960 -0.000 0.000 0.219 65 G C 0.454 175.360 174.900 0.009 0.000 1.182 65 G CA -0.084 45.023 45.100 0.012 0.000 0.791 65 G HN -0.012 nan 8.290 nan 0.000 0.537 66 L N 0.092 121.320 121.223 0.008 0.000 2.388 66 L HA 0.561 4.901 4.340 -0.000 0.000 0.264 66 L C -0.637 176.224 176.870 -0.015 0.000 0.998 66 L CA -1.089 53.752 54.840 0.000 0.000 0.817 66 L CB 2.551 44.617 42.059 0.012 0.000 1.338 66 L HN 0.280 nan 8.230 nan 0.000 0.414 67 E N 0.427 120.611 120.200 -0.027 0.000 2.312 67 E HA 0.433 4.783 4.350 -0.000 0.000 0.267 67 E C -1.367 175.194 176.600 -0.065 0.000 0.894 67 E CA -0.885 55.489 56.400 -0.043 0.000 0.773 67 E CB 2.218 31.897 29.700 -0.035 0.000 1.241 67 E HN 0.496 nan 8.360 nan 0.000 0.432 68 c N 3.140 121.689 118.600 -0.086 0.000 2.303 68 c HA 0.629 5.199 4.570 -0.000 0.000 0.341 68 c C -0.005 174.025 174.090 -0.100 0.000 1.244 68 c CA -0.030 56.230 56.329 -0.116 0.000 1.765 68 c CB -1.236 41.185 42.510 -0.149 0.000 2.379 68 c HN 0.525 nan 8.230 nan 0.000 0.530 69 V N 4.825 124.675 119.914 -0.108 0.000 3.040 69 V HA 0.835 4.955 4.120 -0.000 0.000 0.312 69 V C -2.685 173.304 176.094 -0.176 0.000 1.115 69 V CA -2.013 60.210 62.300 -0.129 0.000 0.998 69 V CB 1.880 33.645 31.823 -0.097 0.000 1.042 69 V HN 0.707 nan 8.190 nan 0.000 0.433 70 P HA 0.412 nan 4.420 nan 0.000 0.279 70 P C 0.019 177.206 177.300 -0.189 0.000 1.252 70 P CA 0.260 63.156 63.100 -0.340 0.000 0.811 70 P CB 1.904 33.139 31.700 -0.775 0.000 1.035 71 T N -2.583 111.894 114.554 -0.128 0.000 3.174 71 T HA 0.135 4.485 4.350 -0.000 0.000 0.252 71 T C 0.353 175.025 174.700 -0.047 0.000 0.984 71 T CA 0.092 62.150 62.100 -0.070 0.000 1.113 71 T CB -0.430 68.414 68.868 -0.041 0.000 1.088 71 T HN 0.407 nan 8.240 nan 0.000 0.442 72 E N 1.696 121.876 120.200 -0.033 0.000 2.081 72 E HA 0.306 4.656 4.350 -0.000 0.000 0.276 72 E C -0.984 175.627 176.600 0.017 0.000 0.950 72 E CA -0.309 56.089 56.400 -0.004 0.000 0.776 72 E CB 0.776 30.480 29.700 0.008 0.000 1.094 72 E HN 0.484 nan 8.360 nan 0.000 0.402 73 E N 1.875 122.093 120.200 0.031 0.000 2.227 73 E HA 0.425 4.775 4.350 -0.000 0.000 0.268 73 E C -0.665 175.974 176.600 0.064 0.000 0.990 73 E CA -0.640 55.809 56.400 0.082 0.000 0.856 73 E CB 1.862 31.616 29.700 0.089 0.000 1.159 73 E HN 0.546 nan 8.360 nan 0.000 0.401 74 S N 1.505 117.248 115.700 0.072 0.000 2.705 74 S HA 0.508 4.978 4.470 -0.000 0.000 0.280 74 S C -1.047 173.580 174.600 0.046 0.000 1.174 74 S CA -1.079 57.150 58.200 0.047 0.000 0.823 74 S CB 1.406 64.629 63.200 0.038 0.000 1.162 74 S HN 0.385 nan 8.310 nan 0.000 0.487 75 N N 0.226 118.947 118.700 0.035 0.000 2.269 75 N HA 0.629 5.369 4.740 -0.000 0.000 0.304 75 N C -1.538 173.993 175.510 0.035 0.000 1.072 75 N CA -0.412 52.659 53.050 0.036 0.000 0.802 75 N CB 1.933 40.435 38.487 0.025 0.000 1.348 75 N HN 0.789 nan 8.380 nan 0.000 0.484 76 I N 0.303 120.904 120.570 0.052 0.000 2.647 76 I HA 0.386 4.556 4.170 -0.000 0.000 0.295 76 I C -0.802 175.361 176.117 0.076 0.000 1.078 76 I CA -0.319 61.015 61.300 0.058 0.000 1.048 76 I CB 1.851 39.886 38.000 0.058 0.000 1.239 76 I HN 0.282 nan 8.210 nan 0.000 0.421 77 T N 8.066 122.651 114.554 0.052 0.000 2.797 77 T HA 0.597 4.947 4.350 -0.000 0.000 0.279 77 T C -0.504 174.236 174.700 0.068 0.000 0.991 77 T CA -0.485 61.635 62.100 0.033 0.000 0.979 77 T CB 1.219 70.088 68.868 0.002 0.000 0.943 77 T HN 0.441 nan 8.240 nan 0.000 0.444 78 M N 2.394 122.053 119.600 0.099 0.000 2.395 78 M HA 0.361 4.841 4.480 -0.000 0.000 0.307 78 M C -0.309 176.042 176.300 0.086 0.000 1.091 78 M CA -0.834 54.537 55.300 0.119 0.000 0.919 78 M CB 2.537 35.266 32.600 0.215 0.000 1.662 78 M HN 0.410 nan 8.290 nan 0.000 0.440 79 Q N 3.210 123.046 119.800 0.059 0.000 2.286 79 Q HA 0.378 4.718 4.340 -0.000 0.000 0.267 79 Q C -0.961 175.075 176.000 0.060 0.000 1.028 79 Q CA 0.290 56.121 55.803 0.046 0.000 0.901 79 Q CB 0.893 29.651 28.738 0.033 0.000 1.183 79 Q HN 0.418 nan 8.270 nan 0.000 0.392 80 I N 3.240 123.850 120.570 0.066 0.000 2.498 80 I HA 0.224 4.394 4.170 -0.000 0.000 0.290 80 I C -0.165 176.000 176.117 0.079 0.000 1.032 80 I CA -1.121 60.234 61.300 0.092 0.000 1.073 80 I CB 1.585 39.667 38.000 0.136 0.000 1.251 80 I HN 0.637 nan 8.210 nan 0.000 0.426 81 M N 7.435 127.085 119.600 0.082 0.000 2.188 81 M HA 0.266 4.746 4.480 -0.000 0.000 0.354 81 M C -0.529 175.835 176.300 0.107 0.000 1.342 81 M CA 0.595 55.928 55.300 0.056 0.000 1.117 81 M CB -0.051 32.576 32.600 0.044 0.000 1.670 81 M HN 0.406 nan 8.290 nan 0.000 0.466 82 R N 6.680 127.195 120.500 0.024 0.000 2.358 82 R HA 0.527 4.867 4.340 -0.000 0.000 0.309 82 R C -1.075 175.194 176.300 -0.052 0.000 1.026 82 R CA -0.482 55.654 56.100 0.060 0.000 0.909 82 R CB 0.320 30.742 30.300 0.204 0.000 1.153 82 R HN 0.726 nan 8.270 nan 0.000 0.515 83 I N 2.294 122.799 120.570 -0.108 0.000 2.428 83 I HA 0.185 4.355 4.170 -0.000 0.000 0.289 83 I C 0.368 176.344 176.117 -0.235 0.000 1.019 83 I CA -0.283 60.941 61.300 -0.127 0.000 1.351 83 I CB 1.099 39.036 38.000 -0.104 0.000 1.412 83 I HN 0.375 nan 8.210 nan 0.000 0.513 84 K N 8.139 128.402 120.400 -0.229 0.000 2.579 84 K HA 0.384 4.704 4.320 -0.000 0.000 0.225 84 K C -2.528 173.986 176.600 -0.144 0.000 0.992 84 K CA -1.770 54.362 56.287 -0.259 0.000 1.018 84 K CB 1.077 33.354 32.500 -0.371 0.000 1.249 84 K HN 0.181 nan 8.250 nan 0.000 0.489 85 P HA -0.116 nan 4.420 nan 0.000 0.263 85 P C -0.730 176.548 177.300 -0.037 0.000 1.175 85 P CA 0.705 63.728 63.100 -0.129 0.000 0.761 85 P CB 0.229 31.886 31.700 -0.072 0.000 0.794 86 H N -0.339 118.702 119.070 -0.047 0.000 2.899 86 H HA -0.200 4.356 4.556 -0.000 0.000 0.282 86 H C 0.653 175.952 175.328 -0.048 0.000 1.198 86 H CA 1.431 57.455 56.048 -0.040 0.000 1.140 86 H CB -1.559 28.185 29.762 -0.030 0.000 1.317 86 H HN 0.587 nan 8.280 nan 0.000 0.375 87 Q N -0.819 118.979 119.800 -0.003 0.000 1.914 87 Q HA 0.459 4.799 4.340 -0.000 0.000 0.153 87 Q C 0.661 176.618 176.000 -0.071 0.000 0.517 87 Q CA 0.483 56.265 55.803 -0.035 0.000 0.790 87 Q CB 1.906 30.611 28.738 -0.056 0.000 0.992 87 Q HN 0.380 nan 8.270 nan 0.000 0.318 88 G N 0.242 108.980 108.800 -0.104 0.000 2.466 88 G HA2 0.422 4.382 3.960 -0.000 0.000 0.291 88 G HA3 0.422 4.382 3.960 -0.000 0.000 0.291 88 G C -2.031 172.817 174.900 -0.086 0.000 1.460 88 G CA -0.719 44.320 45.100 -0.102 0.000 0.791 88 G HN 0.224 nan 8.290 nan 0.000 0.505 89 Q N -0.571 119.216 119.800 -0.021 0.000 2.416 89 Q HA 0.840 5.180 4.340 -0.000 0.000 0.279 89 Q C -1.014 175.127 176.000 0.235 0.000 1.101 89 Q CA -1.209 54.652 55.803 0.097 0.000 0.830 89 Q CB 2.907 31.664 28.738 0.033 0.000 1.402 89 Q HN 0.923 nan 8.270 nan 0.000 0.445 90 H N -1.071 117.987 119.070 -0.020 0.000 3.024 90 H HA 0.340 4.896 4.556 -0.000 0.000 0.324 90 H C -1.437 173.919 175.328 0.046 0.000 1.347 90 H CA -1.232 54.822 56.048 0.011 0.000 1.182 90 H CB 0.367 30.137 29.762 0.013 0.000 1.889 90 H HN 0.595 nan 8.280 nan 0.000 0.528 91 I N 2.176 122.772 120.570 0.043 0.000 2.308 91 I HA 0.360 4.530 4.170 -0.000 0.000 0.293 91 I C 1.113 177.205 176.117 -0.041 0.000 1.078 91 I CA 0.368 61.661 61.300 -0.011 0.000 1.292 91 I CB 0.212 38.228 38.000 0.028 0.000 1.423 91 I HN 0.744 nan 8.210 nan 0.000 0.493 92 G N 5.501 114.239 108.800 -0.103 0.000 2.400 92 G HA2 0.483 4.443 3.960 -0.000 0.000 0.333 92 G HA3 0.483 4.443 3.960 -0.000 0.000 0.333 92 G C -0.525 174.376 174.900 0.000 0.000 1.143 92 G CA -0.509 44.560 45.100 -0.051 0.000 0.914 92 G HN 0.576 nan 8.290 nan 0.000 0.480 93 E N 1.182 121.387 120.200 0.008 0.000 2.152 93 E HA 0.251 4.601 4.350 -0.000 0.000 0.285 93 E C -0.193 176.387 176.600 -0.035 0.000 1.043 93 E CA 0.171 56.570 56.400 -0.002 0.000 0.839 93 E CB 1.196 30.897 29.700 0.002 0.000 1.069 93 E HN 0.309 nan 8.360 nan 0.000 0.399 94 M N 2.092 121.647 119.600 -0.076 0.000 2.227 94 M HA 0.215 4.695 4.480 -0.000 0.000 0.335 94 M C -0.110 175.930 176.300 -0.433 0.000 1.053 94 M CA -0.605 54.558 55.300 -0.229 0.000 0.973 94 M CB 2.058 34.484 32.600 -0.289 0.000 1.623 94 M HN 0.303 nan 8.290 nan 0.000 0.434 95 S N 2.692 118.160 115.700 -0.386 0.000 2.562 95 S HA 0.732 5.202 4.470 -0.000 0.000 0.275 95 S C -1.168 173.065 174.600 -0.612 0.000 1.281 95 S CA -0.298 57.710 58.200 -0.321 0.000 1.045 95 S CB 0.424 63.556 63.200 -0.114 0.000 0.962 95 S HN 0.448 nan 8.310 nan 0.000 0.503 96 F N 2.296 122.225 119.950 -0.036 0.000 2.588 96 F HA 0.503 5.030 4.527 -0.000 0.000 0.310 96 F C -0.339 175.417 175.800 -0.072 0.000 1.082 96 F CA -1.051 56.885 58.000 -0.107 0.000 0.929 96 F CB 1.546 40.444 39.000 -0.171 0.000 1.254 96 F HN 0.474 nan 8.300 nan 0.000 0.455 97 L N 2.902 124.197 121.223 0.121 0.000 2.331 97 L HA 0.389 4.729 4.340 -0.000 0.000 0.278 97 L C -0.498 176.352 176.870 -0.033 0.000 1.106 97 L CA 0.403 55.272 54.840 0.049 0.000 0.824 97 L CB 0.506 42.595 42.059 0.050 0.000 1.142 97 L HN 0.618 nan 8.230 nan 0.000 0.443 98 Q N 3.094 122.882 119.800 -0.020 0.000 2.416 98 Q HA 0.435 4.775 4.340 -0.000 0.000 0.279 98 Q C -1.378 174.640 176.000 0.030 0.000 1.101 98 Q CA -0.842 54.908 55.803 -0.087 0.000 0.830 98 Q CB 2.106 30.826 28.738 -0.030 0.000 1.402 98 Q HN 0.681 nan 8.270 nan 0.000 0.445 99 H N 0.641 119.698 119.070 -0.023 0.000 2.481 99 H HA 0.290 4.846 4.556 -0.000 0.000 0.333 99 H C -0.026 175.289 175.328 -0.022 0.000 1.066 99 H CA -0.782 55.250 56.048 -0.025 0.000 1.209 99 H CB 1.271 31.008 29.762 -0.042 0.000 1.445 99 H HN 0.504 nan 8.280 nan 0.000 0.488 100 N N 1.530 120.297 118.700 0.111 0.000 2.414 100 N HA 0.054 4.794 4.740 -0.000 0.000 0.177 100 N C -0.261 175.276 175.510 0.045 0.000 1.062 100 N CA 0.599 53.685 53.050 0.059 0.000 0.890 100 N CB 0.846 39.359 38.487 0.044 0.000 1.070 100 N HN 0.487 nan 8.380 nan 0.000 0.454 101 K N -0.076 120.342 120.400 0.030 0.000 2.535 101 K HA 0.449 4.769 4.320 -0.000 0.000 0.251 101 K C -1.529 175.058 176.600 -0.022 0.000 0.942 101 K CA -0.466 55.830 56.287 0.015 0.000 0.798 101 K CB 2.034 34.543 32.500 0.013 0.000 1.267 101 K HN -0.080 nan 8.250 nan 0.000 0.434 102 c N 1.392 119.981 118.600 -0.019 0.000 2.562 102 c HA 0.633 5.203 4.570 -0.000 0.000 0.332 102 c C -0.451 173.610 174.090 -0.047 0.000 1.201 102 c CA -0.708 55.585 56.329 -0.061 0.000 1.803 102 c CB 1.394 43.859 42.510 -0.075 0.000 2.328 102 c HN 0.842 nan 8.230 nan 0.000 0.500 103 E N -0.452 119.706 120.200 -0.069 0.000 2.390 103 E HA 0.415 4.765 4.350 -0.000 0.000 0.277 103 E C -1.584 174.975 176.600 -0.069 0.000 0.939 103 E CA -0.445 55.929 56.400 -0.044 0.000 0.769 103 E CB 1.769 31.457 29.700 -0.019 0.000 1.251 103 E HN 0.762 nan 8.360 nan 0.000 0.450 104 c N 2.970 121.540 118.600 -0.049 0.000 2.415 104 c HA 0.546 5.116 4.570 -0.000 0.000 0.369 104 c C 0.092 174.174 174.090 -0.014 0.000 1.279 104 c CA -0.426 55.875 56.329 -0.047 0.000 1.886 104 c CB -0.559 41.941 42.510 -0.017 0.000 2.468 104 c HN 0.449 nan 8.230 nan 0.000 0.553 105 R N 2.610 123.096 120.500 -0.023 0.000 2.836 105 R HA 0.521 4.861 4.340 -0.000 0.000 0.269 105 R C -3.000 173.293 176.300 -0.010 0.000 1.010 105 R CA -1.694 54.398 56.100 -0.014 0.000 0.930 105 R CB 1.672 31.958 30.300 -0.024 0.000 1.218 105 R HN 0.313 nan 8.270 nan 0.000 0.473 106 P HA 0.194 nan 4.420 nan 0.000 0.278 106 P C -0.863 176.433 177.300 -0.007 0.000 1.238 106 P CA -0.362 62.737 63.100 -0.002 0.000 0.794 106 P CB 0.581 32.282 31.700 0.001 0.000 0.955 107 K N 2.796 123.193 120.400 -0.006 0.000 2.349 107 K HA 0.140 4.460 4.320 -0.000 0.000 0.289 107 K C 0.203 176.800 176.600 -0.005 0.000 1.064 107 K CA -0.090 56.193 56.287 -0.007 0.000 0.947 107 K CB 0.273 32.770 32.500 -0.006 0.000 1.007 107 K HN 0.310 nan 8.250 nan 0.000 0.478 108 K N 2.970 123.366 120.400 -0.007 0.000 2.201 108 K HA 0.196 4.516 4.320 -0.000 0.000 0.278 108 K C -0.617 175.981 176.600 -0.004 0.000 1.027 108 K CA -0.463 55.821 56.287 -0.005 0.000 0.909 108 K CB 1.140 33.636 32.500 -0.006 0.000 1.062 108 K HN 0.560 nan 8.250 nan 0.000 0.465 109 D N 0.000 120.398 120.400 -0.003 0.000 6.856 109 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 109 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 109 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 109 D HN 0.000 nan 8.370 nan 0.000 0.683