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 2cme_1_E DATA FIRST_RESID 9 DATA SEQUENCE VPPALHLVDP QIQLTITXXX XXXXXXXXXX DPKVYPIILR LGSNLSLSMA DATA SEQUENCE RRNLDSLEAR AFQSTPIVVQ MTKLATTEEL PDEFVVVTAK 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 9 V HA 0.000 nan 4.120 nan 0.000 0.244 9 V C 0.000 176.096 176.094 0.004 0.000 1.182 9 V CA 0.000 62.302 62.300 0.003 0.000 1.235 9 V CB 0.000 31.825 31.823 0.003 0.000 1.184 10 P HA -0.070 nan 4.420 nan 0.000 0.237 10 P C -2.330 174.975 177.300 0.009 0.000 1.041 10 P CA 0.297 63.403 63.100 0.010 0.000 0.772 10 P CB -0.714 30.992 31.700 0.011 0.000 0.616 11 P HA -0.147 nan 4.420 nan 0.000 0.286 11 P C -0.348 176.948 177.300 -0.006 0.000 1.576 11 P CA 1.199 64.312 63.100 0.021 0.000 1.219 11 P CB 0.265 31.989 31.700 0.041 0.000 0.630 12 A N 1.390 124.200 122.820 -0.018 0.000 2.340 12 A HA 0.495 4.814 4.320 -0.001 0.000 0.268 12 A C -0.083 177.356 177.584 -0.243 0.000 1.100 12 A CA -0.506 51.450 52.037 -0.135 0.000 0.803 12 A CB 0.074 18.975 19.000 -0.165 0.000 1.043 12 A HN 0.459 nan 8.150 nan 0.000 0.488 13 L N 3.317 124.360 121.223 -0.299 0.000 2.265 13 L HA 0.313 4.653 4.340 -0.001 0.000 0.288 13 L C -0.382 176.224 176.870 -0.440 0.000 1.058 13 L CA -0.252 54.430 54.840 -0.264 0.000 0.809 13 L CB 0.395 42.351 42.059 -0.171 0.000 1.179 13 L HN 0.656 nan 8.230 nan 0.000 0.429 14 H N 4.927 123.968 119.070 -0.049 0.000 2.587 14 H HA 0.223 4.778 4.556 -0.002 0.000 0.325 14 H C -0.582 174.708 175.328 -0.062 0.000 1.012 14 H CA -0.710 55.310 56.048 -0.047 0.000 1.213 14 H CB 2.715 32.459 29.762 -0.029 0.000 1.431 14 H HN 0.332 nan 8.280 nan 0.000 0.492 15 L N 5.508 126.739 121.223 0.013 0.000 2.325 15 L HA 0.142 4.482 4.340 -0.001 0.000 0.284 15 L C -0.456 176.417 176.870 0.006 0.000 1.089 15 L CA -0.276 54.547 54.840 -0.030 0.000 0.836 15 L CB 0.316 42.332 42.059 -0.071 0.000 1.184 15 L HN 0.276 nan 8.230 nan 0.000 0.444 16 V N 6.137 126.056 119.914 0.008 0.000 2.387 16 V HA 0.023 4.142 4.120 -0.001 0.000 0.260 16 V C 0.242 176.341 176.094 0.008 0.000 1.054 16 V CA -0.727 61.582 62.300 0.014 0.000 0.967 16 V CB 0.365 32.200 31.823 0.020 0.000 1.036 16 V HN 0.778 nan 8.190 nan 0.000 0.481 17 D N 6.886 127.289 120.400 0.005 0.000 2.404 17 D HA -0.113 4.526 4.640 -0.001 0.000 0.229 17 D C -1.591 174.714 176.300 0.008 0.000 1.292 17 D CA -0.347 53.655 54.000 0.003 0.000 0.887 17 D CB -0.107 40.695 40.800 0.003 0.000 1.246 17 D HN 0.283 nan 8.370 nan 0.000 0.524 18 P HA -0.214 nan 4.420 nan 0.000 0.216 18 P C 1.411 178.717 177.300 0.009 0.000 1.153 18 P CA 1.680 64.786 63.100 0.009 0.000 0.848 18 P CB -0.177 31.526 31.700 0.004 0.000 0.787 19 Q N -0.305 119.498 119.800 0.006 0.000 2.250 19 Q HA -0.205 4.135 4.340 -0.001 0.000 0.215 19 Q C 0.193 176.198 176.000 0.009 0.000 1.002 19 Q CA 1.485 57.291 55.803 0.006 0.000 0.910 19 Q CB -1.157 27.583 28.738 0.004 0.000 0.939 19 Q HN 0.265 nan 8.270 nan 0.000 0.416 20 I N 0.782 121.360 120.570 0.013 0.000 2.447 20 I HA 0.353 4.523 4.170 -0.001 0.000 0.287 20 I C -0.649 175.486 176.117 0.030 0.000 1.023 20 I CA -0.610 60.701 61.300 0.018 0.000 1.083 20 I CB 2.066 40.075 38.000 0.015 0.000 1.245 20 I HN 0.107 nan 8.210 nan 0.000 0.434 21 Q N 4.136 123.958 119.800 0.038 0.000 2.462 21 Q HA 0.541 4.881 4.340 -0.001 0.000 0.285 21 Q C -1.536 174.509 176.000 0.075 0.000 1.035 21 Q CA -1.098 54.742 55.803 0.062 0.000 0.799 21 Q CB 3.281 32.052 28.738 0.055 0.000 1.452 21 Q HN 0.365 nan 8.270 nan 0.000 0.404 22 L N 0.478 121.772 121.223 0.118 0.000 2.439 22 L HA 0.523 4.863 4.340 -0.001 0.000 0.261 22 L C -0.474 176.487 176.870 0.153 0.000 1.153 22 L CA 0.744 55.658 54.840 0.124 0.000 0.808 22 L CB 1.622 43.762 42.059 0.135 0.000 1.126 22 L HN 0.656 nan 8.230 nan 0.000 0.460 23 T N 3.509 118.137 114.554 0.122 0.000 2.909 23 T HA 0.677 5.026 4.350 -0.001 0.000 0.299 23 T C -0.886 173.882 174.700 0.113 0.000 1.073 23 T CA -0.405 61.763 62.100 0.113 0.000 0.999 23 T CB 1.580 70.481 68.868 0.055 0.000 1.098 23 T HN 0.267 nan 8.240 nan 0.000 0.477 24 I N 1.165 121.814 120.570 0.131 0.000 2.957 24 I HA 0.449 4.618 4.170 -0.001 0.000 0.310 24 I C 1.281 177.439 176.117 0.068 0.000 1.063 24 I CA -1.134 60.227 61.300 0.102 0.000 1.033 24 I CB 0.914 38.997 38.000 0.138 0.000 1.230 24 I HN 0.809 nan 8.210 nan 0.000 0.447 40 P HA -0.053 nan 4.420 nan 0.000 0.148 40 P C -1.060 176.216 177.300 -0.040 0.000 0.993 40 P CA 0.658 63.749 63.100 -0.015 0.000 1.195 40 P CB -0.962 30.728 31.700 -0.017 0.000 1.599 41 K N 1.225 121.599 120.400 -0.043 0.000 2.656 41 K HA 0.463 4.782 4.320 -0.001 0.000 0.241 41 K C -1.312 175.152 176.600 -0.225 0.000 0.967 41 K CA -0.988 55.212 56.287 -0.144 0.000 0.946 41 K CB 1.302 33.798 32.500 -0.006 0.000 1.164 41 K HN -0.130 nan 8.250 nan 0.000 0.459 42 V N 3.706 123.405 119.914 -0.359 0.000 2.459 42 V HA 0.414 4.533 4.120 -0.001 0.000 0.295 42 V C -1.194 174.649 176.094 -0.419 0.000 1.029 42 V CA -0.719 61.435 62.300 -0.243 0.000 0.874 42 V CB 0.420 32.182 31.823 -0.101 0.000 0.985 42 V HN 0.588 nan 8.190 nan 0.000 0.438 43 Y N 5.720 126.046 120.300 0.043 0.000 2.376 43 Y HA 0.541 5.092 4.550 0.001 0.000 0.340 43 Y C -2.147 173.800 175.900 0.079 0.000 0.965 43 Y CA -3.068 55.075 58.100 0.072 0.000 1.078 43 Y CB 1.810 40.317 38.460 0.079 0.000 1.193 43 Y HN 0.429 nan 8.280 nan 0.000 0.452 44 P HA 0.161 nan 4.420 nan 0.000 0.271 44 P C -0.510 176.884 177.300 0.156 0.000 1.244 44 P CA 0.126 63.305 63.100 0.132 0.000 0.793 44 P CB 1.500 33.250 31.700 0.084 0.000 0.984 45 I N 0.706 121.328 120.570 0.088 0.000 2.493 45 I HA 0.393 4.562 4.170 -0.001 0.000 0.298 45 I C 0.169 176.304 176.117 0.030 0.000 0.998 45 I CA -0.974 60.375 61.300 0.082 0.000 1.137 45 I CB 1.449 39.489 38.000 0.066 0.000 1.310 45 I HN 0.076 nan 8.210 nan 0.000 0.445 46 I N 6.301 126.895 120.570 0.040 0.000 2.509 46 I HA 0.476 4.645 4.170 -0.001 0.000 0.293 46 I C -0.423 175.722 176.117 0.046 0.000 1.020 46 I CA -0.663 60.633 61.300 -0.008 0.000 1.088 46 I CB 1.790 39.733 38.000 -0.095 0.000 1.267 46 I HN 0.381 nan 8.210 nan 0.000 0.430 47 L N 5.486 126.747 121.223 0.064 0.000 2.341 47 L HA 0.582 4.921 4.340 -0.001 0.000 0.278 47 L C 1.298 178.236 176.870 0.113 0.000 1.005 47 L CA -0.791 54.101 54.840 0.087 0.000 0.818 47 L CB 2.029 44.139 42.059 0.086 0.000 1.259 47 L HN 0.497 nan 8.230 nan 0.000 0.418 48 R N 2.782 123.331 120.500 0.082 0.000 2.055 48 R HA 0.110 4.450 4.340 -0.001 0.000 0.226 48 R C 0.372 176.733 176.300 0.103 0.000 1.135 48 R CA 0.269 56.413 56.100 0.074 0.000 0.959 48 R CB -0.018 30.311 30.300 0.048 0.000 0.854 48 R HN 0.728 nan 8.270 nan 0.000 0.431 49 L N 0.372 121.639 121.223 0.073 0.000 3.092 49 L HA -0.162 4.177 4.340 -0.001 0.000 0.617 49 L C 0.071 176.965 176.870 0.041 0.000 1.006 49 L CA 1.000 55.868 54.840 0.048 0.000 1.302 49 L CB -1.476 40.603 42.059 0.034 0.000 1.573 49 L HN 0.363 nan 8.230 nan 0.000 0.771 50 G N 3.555 112.369 108.800 0.023 0.000 2.673 50 G HA2 0.240 4.199 3.960 -0.001 0.000 0.208 50 G HA3 0.240 4.199 3.960 -0.001 0.000 0.208 50 G C 0.603 175.508 174.900 0.008 0.000 1.128 50 G CA 0.690 45.801 45.100 0.018 0.000 0.805 50 G HN 1.198 nan 8.290 nan 0.000 0.526 51 S N -0.581 115.120 115.700 0.002 0.000 2.704 51 S HA 0.483 4.953 4.470 -0.001 0.000 0.305 51 S C -0.424 174.165 174.600 -0.018 0.000 1.107 51 S CA -0.860 57.337 58.200 -0.007 0.000 0.993 51 S CB 2.000 65.197 63.200 -0.006 0.000 1.110 51 S HN -0.007 nan 8.310 nan 0.000 0.534 52 N N 1.036 119.721 118.700 -0.026 0.000 3.170 52 N HA 0.211 4.950 4.740 -0.001 0.000 0.305 52 N C -0.784 174.703 175.510 -0.037 0.000 1.499 52 N CA -0.306 52.718 53.050 -0.043 0.000 1.110 52 N CB -0.505 37.953 38.487 -0.048 0.000 1.390 52 N HN 0.532 nan 8.380 nan 0.000 0.508 53 L N 0.899 122.104 121.223 -0.030 0.000 2.870 53 L HA -0.190 4.149 4.340 -0.001 0.000 0.330 53 L C 0.912 177.767 176.870 -0.025 0.000 1.240 53 L CA 1.077 55.903 54.840 -0.023 0.000 0.847 53 L CB -0.104 41.944 42.059 -0.019 0.000 1.111 53 L HN 0.226 nan 8.230 nan 0.000 0.542 54 S N 2.832 118.520 115.700 -0.020 0.000 2.472 54 S HA 0.772 5.241 4.470 -0.001 0.000 0.303 54 S C -1.009 173.580 174.600 -0.017 0.000 1.099 54 S CA -0.772 57.417 58.200 -0.019 0.000 1.077 54 S CB 1.058 64.249 63.200 -0.016 0.000 1.031 54 S HN 0.471 nan 8.310 nan 0.000 0.487 55 L N 4.261 125.474 121.223 -0.016 0.000 2.386 55 L HA 0.845 5.185 4.340 -0.001 0.000 0.271 55 L C -0.952 175.909 176.870 -0.014 0.000 0.993 55 L CA 0.092 54.923 54.840 -0.015 0.000 0.819 55 L CB 1.997 44.049 42.059 -0.013 0.000 1.294 55 L HN 0.807 nan 8.230 nan 0.000 0.414 56 S N 3.833 119.523 115.700 -0.017 0.000 2.546 56 S HA 0.701 5.171 4.470 -0.001 0.000 0.274 56 S C -0.745 173.844 174.600 -0.018 0.000 1.121 56 S CA -0.796 57.395 58.200 -0.014 0.000 0.887 56 S CB 1.529 64.722 63.200 -0.013 0.000 1.094 56 S HN 0.704 nan 8.310 nan 0.000 0.474 57 M N 3.002 122.596 119.600 -0.009 0.000 2.144 57 M HA 0.732 5.211 4.480 -0.001 0.000 0.356 57 M C -0.399 175.899 176.300 -0.003 0.000 1.217 57 M CA -0.308 54.987 55.300 -0.008 0.000 1.087 57 M CB 0.491 33.092 32.600 0.002 0.000 1.609 57 M HN 0.990 nan 8.290 nan 0.000 0.467 58 A N 5.880 128.688 122.820 -0.019 0.000 2.337 58 A HA 0.976 5.295 4.320 -0.001 0.000 0.331 58 A C -0.836 176.782 177.584 0.058 0.000 1.137 58 A CA -0.794 51.239 52.037 -0.005 0.000 0.807 58 A CB 1.035 19.957 19.000 -0.130 0.000 1.250 58 A HN 0.888 nan 8.150 nan 0.000 0.468 59 R N 0.813 121.420 120.500 0.179 0.000 2.626 59 R HA 0.413 4.752 4.340 -0.001 0.000 0.274 59 R C -0.896 175.614 176.300 0.350 0.000 1.031 59 R CA -0.958 55.277 56.100 0.226 0.000 0.898 59 R CB 1.820 32.188 30.300 0.114 0.000 1.222 59 R HN 0.694 nan 8.270 nan 0.000 0.455 60 R N 1.436 122.100 120.500 0.272 0.000 2.537 60 R HA 0.023 4.362 4.340 -0.001 0.000 0.280 60 R C -0.010 176.250 176.300 -0.068 0.000 1.058 60 R CA -0.243 55.840 56.100 -0.029 0.000 1.057 60 R CB 0.433 30.699 30.300 -0.057 0.000 0.973 60 R HN 0.493 nan 8.270 nan 0.000 0.438 61 N N 3.794 122.398 118.700 -0.161 0.000 2.807 61 N HA 0.032 4.771 4.740 -0.001 0.000 0.259 61 N C 0.256 175.709 175.510 -0.094 0.000 1.149 61 N CA 0.015 53.009 53.050 -0.094 0.000 1.042 61 N CB 0.060 38.489 38.487 -0.096 0.000 1.367 61 N HN 0.518 nan 8.380 nan 0.000 0.516 62 L N 1.134 122.320 121.223 -0.061 0.000 2.645 62 L HA 0.198 4.537 4.340 -0.001 0.000 0.234 62 L C 0.092 176.941 176.870 -0.035 0.000 1.165 62 L CA 0.141 54.950 54.840 -0.050 0.000 0.944 62 L CB -0.237 41.803 42.059 -0.033 0.000 1.149 62 L HN 0.506 nan 8.230 nan 0.000 0.446 63 D N -3.574 116.806 120.400 -0.032 0.000 2.525 63 D HA 0.090 4.729 4.640 -0.001 0.000 0.231 63 D C 0.517 176.803 176.300 -0.023 0.000 1.216 63 D CA -0.087 53.900 54.000 -0.023 0.000 0.813 63 D CB 0.577 41.368 40.800 -0.015 0.000 1.108 63 D HN 0.019 nan 8.370 nan 0.000 0.524 64 S N 0.087 115.769 115.700 -0.031 0.000 2.705 64 S HA 0.645 5.115 4.470 -0.001 0.000 0.280 64 S C -0.840 173.737 174.600 -0.038 0.000 1.174 64 S CA -0.846 57.337 58.200 -0.029 0.000 0.823 64 S CB 0.771 63.957 63.200 -0.024 0.000 1.162 64 S HN 0.284 nan 8.310 nan 0.000 0.487 65 L N -0.321 120.883 121.223 -0.032 0.000 3.515 65 L HA 0.586 4.925 4.340 -0.001 0.000 0.322 65 L C 0.973 177.825 176.870 -0.029 0.000 1.225 65 L CA -0.387 54.431 54.840 -0.036 0.000 1.104 65 L CB 0.086 42.126 42.059 -0.031 0.000 1.506 65 L HN 0.618 nan 8.230 nan 0.000 0.624 66 E N 1.584 121.770 120.200 -0.024 0.000 2.473 66 E HA 0.349 4.698 4.350 -0.001 0.000 0.204 66 E C 0.706 177.296 176.600 -0.017 0.000 0.994 66 E CA 0.308 56.697 56.400 -0.017 0.000 0.945 66 E CB 0.720 30.412 29.700 -0.013 0.000 0.990 66 E HN 0.372 nan 8.360 nan 0.000 0.493 67 A N 1.883 124.689 122.820 -0.022 0.000 2.302 67 A HA 0.423 4.743 4.320 -0.001 0.000 0.285 67 A C 0.234 177.802 177.584 -0.027 0.000 1.105 67 A CA -0.564 51.462 52.037 -0.019 0.000 0.816 67 A CB 0.414 19.402 19.000 -0.020 0.000 1.067 67 A HN 0.028 nan 8.150 nan 0.000 0.489 68 R N 0.792 121.284 120.500 -0.012 0.000 2.566 68 R HA 0.063 4.403 4.340 -0.001 0.000 0.273 68 R C 1.552 177.825 176.300 -0.045 0.000 0.981 68 R CA 0.419 56.516 56.100 -0.006 0.000 1.091 68 R CB 0.313 30.630 30.300 0.028 0.000 0.924 68 R HN 0.887 nan 8.270 nan 0.000 0.411 69 A N 4.820 127.594 122.820 -0.077 0.000 1.881 69 A HA -0.191 4.128 4.320 -0.001 0.000 0.219 69 A C 0.466 177.822 177.584 -0.380 0.000 1.215 69 A CA 1.385 53.272 52.037 -0.252 0.000 0.648 69 A CB -0.308 18.546 19.000 -0.244 0.000 0.832 69 A HN 0.569 nan 8.150 nan 0.000 0.455 70 F N -1.577 118.373 119.950 0.001 0.000 2.508 70 F HA 0.428 4.955 4.527 0.000 0.000 0.325 70 F C 0.393 176.193 175.800 0.001 0.000 1.090 70 F CA -0.682 57.319 58.000 0.001 0.000 0.945 70 F CB 1.642 40.643 39.000 0.001 0.000 1.156 70 F HN 0.179 nan 8.300 nan 0.000 0.463 71 Q N 2.450 122.369 119.800 0.198 0.000 2.390 71 Q HA 0.185 4.524 4.340 -0.001 0.000 0.249 71 Q C -0.687 175.367 176.000 0.090 0.000 0.996 71 Q CA -0.270 55.597 55.803 0.107 0.000 0.899 71 Q CB 1.280 30.060 28.738 0.071 0.000 1.216 71 Q HN 0.656 nan 8.270 nan 0.000 0.465 72 S N 3.411 119.152 115.700 0.068 0.000 2.416 72 S HA 0.245 4.714 4.470 -0.001 0.000 0.287 72 S C -0.570 174.044 174.600 0.024 0.000 1.139 72 S CA -0.296 57.926 58.200 0.037 0.000 1.058 72 S CB 0.401 63.617 63.200 0.026 0.000 0.967 72 S HN 0.541 nan 8.310 nan 0.000 0.495 73 T N 8.315 122.880 114.554 0.018 0.000 3.029 73 T HA 0.340 4.689 4.350 -0.001 0.000 0.346 73 T C -2.572 172.132 174.700 0.005 0.000 1.211 73 T CA -1.143 60.965 62.100 0.013 0.000 1.009 73 T CB 0.804 69.680 68.868 0.014 0.000 1.084 73 T HN 0.434 nan 8.240 nan 0.000 0.536 74 P HA 0.018 nan 4.420 nan 0.000 0.265 74 P C -0.452 176.846 177.300 -0.003 0.000 1.167 74 P CA 0.297 63.396 63.100 -0.002 0.000 0.760 74 P CB 0.359 32.057 31.700 -0.003 0.000 0.783 75 I N 2.223 122.789 120.570 -0.005 0.000 2.412 75 I HA 0.230 4.400 4.170 -0.001 0.000 0.296 75 I C 0.288 176.401 176.117 -0.007 0.000 0.987 75 I CA -1.077 60.221 61.300 -0.005 0.000 1.180 75 I CB 1.871 39.868 38.000 -0.005 0.000 1.340 75 I HN 0.055 nan 8.210 nan 0.000 0.455 76 V N 8.171 128.082 119.914 -0.006 0.000 2.387 76 V HA 0.205 4.325 4.120 -0.001 0.000 0.260 76 V C -0.058 176.031 176.094 -0.008 0.000 1.054 76 V CA -0.153 62.142 62.300 -0.007 0.000 0.967 76 V CB 0.916 32.736 31.823 -0.005 0.000 1.036 76 V HN 0.457 nan 8.190 nan 0.000 0.481 77 V N 7.059 126.966 119.914 -0.012 0.000 2.385 77 V HA 0.269 4.389 4.120 -0.001 0.000 0.269 77 V C 0.649 176.736 176.094 -0.012 0.000 1.043 77 V CA -0.334 61.959 62.300 -0.011 0.000 0.906 77 V CB 1.172 32.985 31.823 -0.017 0.000 0.995 77 V HN 0.928 nan 8.190 nan 0.000 0.467 78 Q N 4.663 124.460 119.800 -0.005 0.000 2.297 78 Q HA 0.286 4.625 4.340 -0.001 0.000 0.265 78 Q C 0.470 176.471 176.000 0.002 0.000 0.904 78 Q CA -0.152 55.649 55.803 -0.003 0.000 0.969 78 Q CB -0.309 28.428 28.738 -0.001 0.000 1.115 78 Q HN 0.837 nan 8.270 nan 0.000 0.433 79 M N -1.476 118.125 119.600 0.001 0.000 2.245 79 M HA 0.126 4.606 4.480 -0.001 0.000 0.335 79 M C -0.303 176.022 176.300 0.043 0.000 1.155 79 M CA 0.690 56.001 55.300 0.018 0.000 1.055 79 M CB 0.416 33.022 32.600 0.010 0.000 1.670 79 M HN -0.099 nan 8.290 nan 0.000 0.447 80 T N 2.112 116.702 114.554 0.061 0.000 2.855 80 T HA 0.380 4.730 4.350 -0.001 0.000 0.281 80 T C -0.263 174.504 174.700 0.111 0.000 1.007 80 T CA -0.967 61.173 62.100 0.067 0.000 1.009 80 T CB 1.492 70.371 68.868 0.018 0.000 0.983 80 T HN 0.567 nan 8.240 nan 0.000 0.455 81 K N 3.227 123.697 120.400 0.117 0.000 2.234 81 K HA 0.375 4.694 4.320 -0.001 0.000 0.282 81 K C -0.793 175.750 176.600 -0.094 0.000 1.039 81 K CA -0.423 55.858 56.287 -0.010 0.000 0.928 81 K CB 0.467 33.002 32.500 0.059 0.000 1.039 81 K HN 0.573 nan 8.250 nan 0.000 0.470 82 L N 3.118 124.233 121.223 -0.180 0.000 2.343 82 L HA 0.340 4.679 4.340 -0.001 0.000 0.275 82 L C 1.008 177.814 176.870 -0.106 0.000 1.056 82 L CA -0.398 54.366 54.840 -0.126 0.000 0.804 82 L CB 1.722 43.698 42.059 -0.137 0.000 1.203 82 L HN 0.805 nan 8.230 nan 0.000 0.440 83 A N 1.526 124.305 122.820 -0.070 0.000 1.969 83 A HA 0.115 4.434 4.320 -0.001 0.000 0.205 83 A C 0.900 178.458 177.584 -0.044 0.000 1.364 83 A CA 0.446 52.452 52.037 -0.052 0.000 0.756 83 A CB 0.360 19.339 19.000 -0.035 0.000 0.988 83 A HN 0.594 nan 8.150 nan 0.000 0.490 84 T N -1.531 112.999 114.554 -0.041 0.000 2.855 84 T HA 0.400 4.750 4.350 -0.001 0.000 0.281 84 T C 0.659 175.339 174.700 -0.035 0.000 1.007 84 T CA 0.299 62.380 62.100 -0.030 0.000 1.009 84 T CB 1.471 70.327 68.868 -0.020 0.000 0.983 84 T HN 0.073 nan 8.240 nan 0.000 0.455 85 T N 2.549 117.090 114.554 -0.021 0.000 3.163 85 T HA 0.037 4.386 4.350 -0.001 0.000 0.260 85 T C 1.458 176.159 174.700 0.001 0.000 1.156 85 T CA 0.965 63.057 62.100 -0.012 0.000 1.072 85 T CB -0.138 68.737 68.868 0.012 0.000 0.937 85 T HN 0.757 nan 8.240 nan 0.000 0.528 86 E N 0.341 120.539 120.200 -0.003 0.000 2.371 86 E HA -0.026 4.324 4.350 -0.001 0.000 0.194 86 E C 1.736 178.336 176.600 -0.001 0.000 1.012 86 E CA 0.489 56.893 56.400 0.006 0.000 0.860 86 E CB 0.180 29.882 29.700 0.004 0.000 0.811 86 E HN 0.575 nan 8.360 nan 0.000 0.502 87 E N 0.114 120.302 120.200 -0.020 0.000 2.338 87 E HA -0.066 4.283 4.350 -0.001 0.000 0.197 87 E C 0.392 176.969 176.600 -0.038 0.000 1.007 87 E CA 0.191 56.574 56.400 -0.029 0.000 0.849 87 E CB 0.149 29.822 29.700 -0.044 0.000 0.774 87 E HN 0.279 nan 8.360 nan 0.000 0.506 88 L N 1.516 122.711 121.223 -0.047 0.000 2.479 88 L HA 0.281 4.620 4.340 -0.001 0.000 0.249 88 L C -1.726 175.179 176.870 0.058 0.000 1.178 88 L CA -1.756 53.046 54.840 -0.063 0.000 0.811 88 L CB -0.213 41.762 42.059 -0.139 0.000 1.187 88 L HN -0.022 nan 8.230 nan 0.000 0.480 89 P HA 0.329 nan 4.420 nan 0.000 0.293 89 P C -0.888 176.592 177.300 0.300 0.000 1.305 89 P CA -0.540 62.676 63.100 0.194 0.000 0.874 89 P CB 1.429 33.234 31.700 0.175 0.000 1.288 90 D N -0.999 119.506 120.400 0.176 0.000 2.149 90 D HA -0.024 4.615 4.640 -0.001 0.000 0.201 90 D C 0.136 176.434 176.300 -0.003 0.000 0.972 90 D CA 1.503 55.560 54.000 0.096 0.000 0.835 90 D CB 0.134 40.965 40.800 0.051 0.000 0.966 90 D HN 0.447 nan 8.370 nan 0.000 0.476 91 E N -0.344 119.898 120.200 0.070 0.000 2.185 91 E HA 0.436 4.785 4.350 -0.001 0.000 0.261 91 E C -1.043 175.684 176.600 0.212 0.000 0.879 91 E CA -0.664 55.749 56.400 0.021 0.000 0.756 91 E CB 1.361 31.157 29.700 0.160 0.000 1.152 91 E HN 0.020 nan 8.360 nan 0.000 0.416 92 F N 0.171 120.209 119.950 0.147 0.000 2.713 92 F HA 0.549 5.075 4.527 -0.002 0.000 0.311 92 F C -1.108 174.695 175.800 0.005 0.000 1.141 92 F CA -1.497 56.590 58.000 0.144 0.000 0.939 92 F CB 0.363 39.422 39.000 0.097 0.000 1.325 92 F HN 0.068 nan 8.300 nan 0.000 0.453 93 V N 0.230 120.315 119.914 0.286 0.000 2.481 93 V HA 0.847 4.966 4.120 -0.001 0.000 0.286 93 V C -0.929 175.298 176.094 0.222 0.000 1.042 93 V CA -0.856 61.512 62.300 0.113 0.000 0.928 93 V CB 1.087 32.922 31.823 0.020 0.000 0.986 93 V HN 0.803 nan 8.190 nan 0.000 0.462 94 V N 5.437 125.442 119.914 0.152 0.000 2.350 94 V HA 0.297 4.416 4.120 -0.001 0.000 0.285 94 V C 0.159 176.296 176.094 0.073 0.000 1.014 94 V CA -0.513 61.874 62.300 0.146 0.000 0.831 94 V CB 1.488 33.415 31.823 0.172 0.000 1.000 94 V HN 0.801 nan 8.190 nan 0.000 0.433 95 V N 4.066 124.018 119.914 0.062 0.000 2.326 95 V HA 0.082 4.201 4.120 -0.001 0.000 0.249 95 V C 0.977 177.094 176.094 0.038 0.000 1.114 95 V CA -0.107 62.216 62.300 0.040 0.000 1.028 95 V CB 0.034 31.878 31.823 0.034 0.000 1.170 95 V HN 0.921 nan 8.190 nan 0.000 0.494 96 T N 4.597 119.170 114.554 0.032 0.000 2.933 96 T HA 0.160 4.510 4.350 -0.001 0.000 0.263 96 T C 1.079 175.792 174.700 0.022 0.000 0.925 96 T CA 0.286 62.403 62.100 0.029 0.000 1.156 96 T CB 0.303 69.184 68.868 0.022 0.000 0.916 96 T HN 0.815 nan 8.240 nan 0.000 0.601 97 A N 4.222 127.058 122.820 0.026 0.000 3.004 97 A HA 0.219 4.539 4.320 -0.001 0.000 0.252 97 A C 1.027 178.620 177.584 0.015 0.000 1.802 97 A CA -0.443 51.605 52.037 0.018 0.000 1.424 97 A CB -0.695 18.316 19.000 0.019 0.000 1.005 97 A HN 0.830 nan 8.150 nan 0.000 0.631 98 K N 0.000 120.408 120.400 0.013 0.000 2.780 98 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 98 K CA 0.000 56.293 56.287 0.010 0.000 0.838 98 K CB 0.000 32.505 32.500 0.009 0.000 1.064 98 K HN 0.000 nan 8.250 nan 0.000 0.543