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_C DATA FIRST_RESID 10 DATA SEQUENCE PPALHLVDPQ IQLTITXXXX XXXXXXXXXD PKVYPIILRL GSNLSLSMAR DATA SEQUENCE RNLDSLEARA FQSTPIVVQM TKLATTEELP DEFVVVTAK 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.303 177.300 0.006 0.000 1.155 10 P CA 0.000 63.105 63.100 0.008 0.000 0.800 10 P CB 0.000 31.705 31.700 0.008 0.000 0.726 11 P HA 0.230 nan 4.420 nan 0.000 0.271 11 P C 0.006 177.298 177.300 -0.015 0.000 1.164 11 P CA 0.929 64.043 63.100 0.023 0.000 0.758 11 P CB 0.104 31.834 31.700 0.050 0.000 0.769 12 A N 2.676 125.467 122.820 -0.048 0.000 2.433 12 A HA 0.224 4.544 4.320 -0.000 0.000 0.250 12 A C 0.043 177.457 177.584 -0.284 0.000 1.113 12 A CA -0.107 51.822 52.037 -0.181 0.000 0.794 12 A CB -0.075 18.766 19.000 -0.265 0.000 1.067 12 A HN 0.552 nan 8.150 nan 0.000 0.510 13 L N 1.592 122.615 121.223 -0.334 0.000 2.264 13 L HA 0.329 4.669 4.340 -0.000 0.000 0.289 13 L C -0.523 176.089 176.870 -0.431 0.000 1.044 13 L CA -0.304 54.373 54.840 -0.271 0.000 0.807 13 L CB 0.656 42.616 42.059 -0.165 0.000 1.192 13 L HN 0.652 nan 8.230 nan 0.000 0.425 14 H N 5.019 124.070 119.070 -0.031 0.000 2.638 14 H HA 0.217 4.773 4.556 -0.000 0.000 0.317 14 H C -0.568 174.734 175.328 -0.043 0.000 1.006 14 H CA -0.659 55.370 56.048 -0.031 0.000 1.222 14 H CB 2.714 32.466 29.762 -0.017 0.000 1.419 14 H HN 0.322 nan 8.280 nan 0.000 0.489 15 L N 5.744 126.991 121.223 0.040 0.000 2.342 15 L HA 0.145 4.484 4.340 -0.000 0.000 0.285 15 L C -0.447 176.435 176.870 0.021 0.000 1.095 15 L CA -0.272 54.562 54.840 -0.009 0.000 0.843 15 L CB 0.069 42.094 42.059 -0.056 0.000 1.201 15 L HN 0.261 nan 8.230 nan 0.000 0.445 16 V N 5.956 125.886 119.914 0.027 0.000 2.421 16 V HA -0.013 4.107 4.120 -0.000 0.000 0.271 16 V C 0.323 176.428 176.094 0.018 0.000 1.031 16 V CA -0.588 61.728 62.300 0.027 0.000 1.032 16 V CB 0.467 32.310 31.823 0.033 0.000 1.009 16 V HN 0.757 nan 8.190 nan 0.000 0.477 17 D N 7.161 127.568 120.400 0.013 0.000 2.438 17 D HA -0.069 4.571 4.640 -0.000 0.000 0.230 17 D C -1.570 174.739 176.300 0.014 0.000 1.248 17 D CA -0.482 53.523 54.000 0.009 0.000 0.883 17 D CB -0.103 40.701 40.800 0.007 0.000 1.233 17 D HN 0.291 nan 8.370 nan 0.000 0.500 18 P HA -0.230 nan 4.420 nan 0.000 0.215 18 P C 1.418 178.727 177.300 0.015 0.000 1.153 18 P CA 1.661 64.769 63.100 0.014 0.000 0.853 18 P CB -0.157 31.547 31.700 0.007 0.000 0.788 19 Q N -0.286 119.521 119.800 0.011 0.000 2.207 19 Q HA -0.204 4.136 4.340 -0.000 0.000 0.215 19 Q C 0.239 176.249 176.000 0.016 0.000 1.006 19 Q CA 1.482 57.292 55.803 0.011 0.000 0.903 19 Q CB -1.188 27.555 28.738 0.009 0.000 0.947 19 Q HN 0.256 nan 8.270 nan 0.000 0.414 20 I N 0.933 121.515 120.570 0.020 0.000 2.418 20 I HA 0.338 4.508 4.170 -0.000 0.000 0.287 20 I C -0.553 175.587 176.117 0.038 0.000 1.008 20 I CA -0.551 60.765 61.300 0.026 0.000 1.104 20 I CB 1.948 39.963 38.000 0.024 0.000 1.264 20 I HN 0.128 nan 8.210 nan 0.000 0.438 21 Q N 4.380 124.207 119.800 0.045 0.000 2.418 21 Q HA 0.539 4.879 4.340 -0.000 0.000 0.282 21 Q C -1.507 174.541 176.000 0.080 0.000 1.044 21 Q CA -1.098 54.746 55.803 0.068 0.000 0.813 21 Q CB 3.385 32.159 28.738 0.061 0.000 1.428 21 Q HN 0.382 nan 8.270 nan 0.000 0.402 22 L N 0.511 121.805 121.223 0.119 0.000 2.439 22 L HA 0.532 4.872 4.340 -0.000 0.000 0.261 22 L C -0.482 176.485 176.870 0.163 0.000 1.153 22 L CA 0.652 55.566 54.840 0.123 0.000 0.808 22 L CB 1.674 43.803 42.059 0.118 0.000 1.126 22 L HN 0.639 nan 8.230 nan 0.000 0.460 23 T N 3.735 118.368 114.554 0.132 0.000 2.933 23 T HA 0.662 5.012 4.350 -0.000 0.000 0.305 23 T C -1.104 173.668 174.700 0.121 0.000 1.092 23 T CA -0.367 61.813 62.100 0.134 0.000 1.008 23 T CB 1.510 70.423 68.868 0.074 0.000 1.102 23 T HN 0.301 nan 8.240 nan 0.000 0.469 24 I N 1.488 122.148 120.570 0.150 0.000 2.582 24 I HA 0.402 4.572 4.170 -0.000 0.000 0.292 24 I C 1.134 177.300 176.117 0.082 0.000 1.066 24 I CA -1.086 60.276 61.300 0.103 0.000 1.053 24 I CB 0.671 38.732 38.000 0.102 0.000 1.241 24 I HN 0.900 nan 8.210 nan 0.000 0.421 40 P HA -0.188 nan 4.420 nan 0.000 0.250 40 P C -0.588 176.696 177.300 -0.027 0.000 1.217 40 P CA 0.910 64.008 63.100 -0.004 0.000 0.762 40 P CB -0.898 30.796 31.700 -0.010 0.000 0.953 41 K N -0.486 119.906 120.400 -0.014 0.000 2.276 41 K HA 0.459 4.779 4.320 -0.000 0.000 0.285 41 K C -0.673 175.863 176.600 -0.107 0.000 1.062 41 K CA -0.893 55.334 56.287 -0.101 0.000 0.918 41 K CB 1.239 33.732 32.500 -0.010 0.000 1.055 41 K HN -0.245 nan 8.250 nan 0.000 0.477 42 V N 4.136 123.880 119.914 -0.283 0.000 2.487 42 V HA 0.333 4.453 4.120 -0.000 0.000 0.298 42 V C -1.350 174.563 176.094 -0.301 0.000 1.028 42 V CA -0.910 61.306 62.300 -0.138 0.000 0.860 42 V CB 0.606 32.395 31.823 -0.057 0.000 0.991 42 V HN 0.641 nan 8.190 nan 0.000 0.427 43 Y N 5.459 125.785 120.300 0.043 0.000 2.409 43 Y HA 0.578 5.128 4.550 0.000 0.000 0.343 43 Y C -2.187 173.762 175.900 0.082 0.000 0.973 43 Y CA -3.152 54.990 58.100 0.069 0.000 1.064 43 Y CB 1.798 40.300 38.460 0.070 0.000 1.207 43 Y HN 0.416 nan 8.280 nan 0.000 0.452 44 P HA 0.161 nan 4.420 nan 0.000 0.270 44 P C -0.555 176.854 177.300 0.181 0.000 1.223 44 P CA 0.132 63.324 63.100 0.153 0.000 0.785 44 P CB 1.408 33.169 31.700 0.101 0.000 0.923 45 I N 1.624 122.262 120.570 0.113 0.000 2.412 45 I HA 0.368 4.538 4.170 -0.000 0.000 0.296 45 I C 0.293 176.454 176.117 0.074 0.000 0.987 45 I CA -0.879 60.486 61.300 0.109 0.000 1.180 45 I CB 1.170 39.218 38.000 0.081 0.000 1.340 45 I HN 0.070 nan 8.210 nan 0.000 0.455 46 I N 6.694 127.323 120.570 0.098 0.000 2.474 46 I HA 0.468 4.638 4.170 -0.000 0.000 0.294 46 I C -0.388 175.779 176.117 0.083 0.000 1.005 46 I CA -0.702 60.632 61.300 0.055 0.000 1.113 46 I CB 1.742 39.760 38.000 0.029 0.000 1.289 46 I HN 0.405 nan 8.210 nan 0.000 0.436 47 L N 5.833 127.109 121.223 0.089 0.000 2.333 47 L HA 0.551 4.891 4.340 -0.000 0.000 0.280 47 L C 0.842 177.779 176.870 0.111 0.000 1.004 47 L CA -0.667 54.234 54.840 0.103 0.000 0.820 47 L CB 1.493 43.619 42.059 0.112 0.000 1.247 47 L HN 0.450 nan 8.230 nan 0.000 0.416 48 R N 3.456 124.004 120.500 0.080 0.000 2.752 48 R HA 0.147 4.487 4.340 -0.000 0.000 0.279 48 R C -0.176 176.167 176.300 0.072 0.000 1.212 48 R CA -0.663 55.476 56.100 0.065 0.000 1.169 48 R CB -0.059 30.269 30.300 0.046 0.000 1.286 48 R HN 0.537 nan 8.270 nan 0.000 0.564 49 L N -0.460 120.823 121.223 0.100 0.000 2.927 49 L HA -0.074 4.266 4.340 -0.000 0.000 0.292 49 L C 0.826 177.730 176.870 0.057 0.000 1.088 49 L CA 0.721 55.606 54.840 0.075 0.000 0.969 49 L CB -1.225 40.880 42.059 0.077 0.000 1.399 49 L HN 0.215 nan 8.230 nan 0.000 0.458 50 G N 2.955 111.776 108.800 0.035 0.000 2.796 50 G HA2 0.227 4.187 3.960 -0.000 0.000 0.210 50 G HA3 0.227 4.187 3.960 -0.000 0.000 0.210 50 G C 0.450 175.361 174.900 0.018 0.000 1.146 50 G CA 0.512 45.627 45.100 0.026 0.000 0.779 50 G HN 0.738 nan 8.290 nan 0.000 0.535 51 S N -0.565 115.143 115.700 0.014 0.000 2.745 51 S HA 0.482 4.952 4.470 -0.000 0.000 0.306 51 S C -0.906 173.692 174.600 -0.003 0.000 1.137 51 S CA -0.858 57.345 58.200 0.004 0.000 0.900 51 S CB 1.696 64.897 63.200 0.002 0.000 1.176 51 S HN 0.049 nan 8.310 nan 0.000 0.520 52 N N 1.338 120.031 118.700 -0.013 0.000 2.976 52 N HA 0.284 5.024 4.740 -0.000 0.000 0.255 52 N C -1.206 174.289 175.510 -0.024 0.000 1.312 52 N CA -0.288 52.745 53.050 -0.028 0.000 0.897 52 N CB -0.205 38.261 38.487 -0.034 0.000 1.184 52 N HN 0.399 nan 8.380 nan 0.000 0.497 53 L N 1.032 122.243 121.223 -0.019 0.000 2.554 53 L HA -0.054 4.286 4.340 -0.000 0.000 0.293 53 L C 0.977 177.836 176.870 -0.018 0.000 1.252 53 L CA 0.902 55.733 54.840 -0.015 0.000 0.862 53 L CB 0.288 42.342 42.059 -0.009 0.000 1.113 53 L HN 0.316 nan 8.230 nan 0.000 0.510 54 S N 2.760 118.451 115.700 -0.014 0.000 2.501 54 S HA 0.775 5.245 4.470 -0.000 0.000 0.301 54 S C -1.056 173.538 174.600 -0.010 0.000 1.096 54 S CA -0.712 57.480 58.200 -0.013 0.000 1.063 54 S CB 1.062 64.255 63.200 -0.012 0.000 1.042 54 S HN 0.451 nan 8.310 nan 0.000 0.494 55 L N 3.965 125.183 121.223 -0.008 0.000 2.408 55 L HA 0.826 5.166 4.340 -0.000 0.000 0.268 55 L C -1.016 175.853 176.870 -0.002 0.000 0.986 55 L CA 0.098 54.935 54.840 -0.005 0.000 0.820 55 L CB 2.004 44.061 42.059 -0.002 0.000 1.303 55 L HN 0.815 nan 8.230 nan 0.000 0.411 56 S N 3.822 119.522 115.700 -0.001 0.000 2.540 56 S HA 0.687 5.157 4.470 -0.000 0.000 0.275 56 S C -0.716 173.890 174.600 0.010 0.000 1.123 56 S CA -0.794 57.409 58.200 0.005 0.000 0.907 56 S CB 1.500 64.702 63.200 0.004 0.000 1.081 56 S HN 0.707 nan 8.310 nan 0.000 0.476 57 M N 3.212 122.824 119.600 0.018 0.000 2.146 57 M HA 0.725 5.205 4.480 -0.000 0.000 0.357 57 M C -0.340 175.988 176.300 0.047 0.000 1.261 57 M CA -0.176 55.141 55.300 0.029 0.000 1.106 57 M CB 0.494 33.111 32.600 0.029 0.000 1.612 57 M HN 0.998 nan 8.290 nan 0.000 0.470 58 A N 5.800 128.658 122.820 0.064 0.000 2.337 58 A HA 0.981 5.301 4.320 -0.000 0.000 0.331 58 A C -0.874 176.825 177.584 0.191 0.000 1.137 58 A CA -0.810 51.303 52.037 0.126 0.000 0.807 58 A CB 1.061 20.112 19.000 0.085 0.000 1.250 58 A HN 0.886 nan 8.150 nan 0.000 0.468 59 R N 0.757 121.407 120.500 0.251 0.000 2.604 59 R HA 0.380 4.720 4.340 -0.000 0.000 0.270 59 R C -0.900 175.401 176.300 0.000 0.000 1.052 59 R CA -0.894 55.299 56.100 0.155 0.000 0.902 59 R CB 1.882 32.217 30.300 0.060 0.000 1.233 59 R HN 0.729 nan 8.270 nan 0.000 0.455 60 R N 1.367 121.742 120.500 -0.207 0.000 2.590 60 R HA 0.018 4.358 4.340 -0.000 0.000 0.274 60 R C 0.002 176.119 176.300 -0.305 0.000 1.061 60 R CA -0.186 55.574 56.100 -0.567 0.000 1.081 60 R CB 0.398 30.420 30.300 -0.462 0.000 0.984 60 R HN 0.477 nan 8.270 nan 0.000 0.448 61 N N 3.576 122.082 118.700 -0.324 0.000 2.719 61 N HA 0.055 4.795 4.740 -0.000 0.000 0.243 61 N C 0.062 175.481 175.510 -0.152 0.000 1.104 61 N CA -0.022 52.926 53.050 -0.170 0.000 0.981 61 N CB 0.191 38.599 38.487 -0.131 0.000 1.290 61 N HN 0.516 nan 8.380 nan 0.000 0.513 62 L N 1.530 122.681 121.223 -0.119 0.000 2.685 62 L HA 0.256 4.596 4.340 -0.000 0.000 0.233 62 L C 0.072 176.906 176.870 -0.060 0.000 1.173 62 L CA 0.076 54.861 54.840 -0.092 0.000 0.961 62 L CB -0.128 41.883 42.059 -0.081 0.000 1.217 62 L HN 0.526 nan 8.230 nan 0.000 0.478 63 D N -3.682 116.685 120.400 -0.054 0.000 2.525 63 D HA 0.085 4.725 4.640 -0.000 0.000 0.231 63 D C 0.572 176.853 176.300 -0.032 0.000 1.216 63 D CA -0.069 53.908 54.000 -0.037 0.000 0.813 63 D CB 0.608 41.389 40.800 -0.031 0.000 1.108 63 D HN -0.006 nan 8.370 nan 0.000 0.524 64 S N 0.129 115.807 115.700 -0.037 0.000 2.685 64 S HA 0.619 5.089 4.470 -0.000 0.000 0.282 64 S C -0.806 173.775 174.600 -0.031 0.000 1.159 64 S CA -0.944 57.239 58.200 -0.029 0.000 0.833 64 S CB 1.077 64.263 63.200 -0.024 0.000 1.151 64 S HN 0.342 nan 8.310 nan 0.000 0.485 65 L N 0.081 121.291 121.223 -0.022 0.000 3.298 65 L HA 0.632 4.972 4.340 -0.000 0.000 0.296 65 L C 0.766 177.628 176.870 -0.012 0.000 1.237 65 L CA -0.405 54.423 54.840 -0.020 0.000 1.038 65 L CB 0.136 42.185 42.059 -0.017 0.000 1.423 65 L HN 0.575 nan 8.230 nan 0.000 0.605 66 E N 1.550 121.743 120.200 -0.011 0.000 2.290 66 E HA 0.317 4.667 4.350 -0.000 0.000 0.199 66 E C 1.007 177.605 176.600 -0.004 0.000 0.912 66 E CA 0.509 56.906 56.400 -0.006 0.000 0.924 66 E CB 0.218 29.915 29.700 -0.005 0.000 0.901 66 E HN 0.396 nan 8.360 nan 0.000 0.487 67 A N 2.156 124.971 122.820 -0.008 0.000 2.327 67 A HA 0.275 4.595 4.320 -0.000 0.000 0.255 67 A C 0.339 177.922 177.584 -0.002 0.000 1.099 67 A CA -0.394 51.639 52.037 -0.006 0.000 0.801 67 A CB 0.116 19.109 19.000 -0.012 0.000 1.062 67 A HN 0.050 nan 8.150 nan 0.000 0.496 68 R N 0.071 120.577 120.500 0.010 0.000 2.640 68 R HA 0.143 4.483 4.340 -0.000 0.000 0.270 68 R C 1.518 177.832 176.300 0.024 0.000 1.024 68 R CA 0.357 56.476 56.100 0.031 0.000 1.085 68 R CB 0.233 30.563 30.300 0.049 0.000 0.963 68 R HN 0.829 nan 8.270 nan 0.000 0.426 69 A N 3.998 126.856 122.820 0.064 0.000 1.903 69 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 69 A C 0.299 177.811 177.584 -0.120 0.000 1.191 69 A CA 1.429 53.494 52.037 0.047 0.000 0.638 69 A CB -0.224 18.919 19.000 0.238 0.000 0.823 69 A HN 0.524 nan 8.150 nan 0.000 0.451 70 F N -1.590 118.360 119.950 0.001 0.000 2.556 70 F HA 0.390 4.917 4.527 0.000 0.000 0.314 70 F C 0.076 175.876 175.800 0.001 0.000 1.106 70 F CA -0.998 57.002 58.000 0.001 0.000 0.911 70 F CB 1.585 40.586 39.000 0.001 0.000 1.190 70 F HN 0.177 nan 8.300 nan 0.000 0.448 71 Q N 2.533 122.416 119.800 0.138 0.000 2.295 71 Q HA 0.241 4.581 4.340 -0.000 0.000 0.259 71 Q C -0.791 175.271 176.000 0.103 0.000 0.976 71 Q CA 0.031 55.888 55.803 0.089 0.000 0.923 71 Q CB 1.509 30.272 28.738 0.042 0.000 1.185 71 Q HN 0.677 nan 8.270 nan 0.000 0.410 72 S N 3.496 119.243 115.700 0.079 0.000 2.422 72 S HA 0.392 4.862 4.470 -0.000 0.000 0.308 72 S C -0.912 173.710 174.600 0.037 0.000 1.097 72 S CA -0.375 57.859 58.200 0.058 0.000 1.099 72 S CB 0.687 63.913 63.200 0.042 0.000 0.976 72 S HN 0.579 nan 8.310 nan 0.000 0.471 73 T N 7.763 122.337 114.554 0.033 0.000 2.874 73 T HA 0.385 4.735 4.350 -0.000 0.000 0.321 73 T C -2.687 172.022 174.700 0.016 0.000 1.075 73 T CA -1.190 60.923 62.100 0.022 0.000 0.966 73 T CB 1.137 70.019 68.868 0.022 0.000 1.001 73 T HN 0.402 nan 8.240 nan 0.000 0.476 74 P HA 0.124 nan 4.420 nan 0.000 0.264 74 P C -0.499 176.804 177.300 0.005 0.000 1.183 74 P CA 0.060 63.163 63.100 0.006 0.000 0.763 74 P CB 0.396 32.097 31.700 0.003 0.000 0.807 75 I N 2.656 123.228 120.570 0.004 0.000 2.377 75 I HA 0.189 4.359 4.170 -0.000 0.000 0.293 75 I C 0.289 176.406 176.117 -0.001 0.000 0.987 75 I CA -1.037 60.265 61.300 0.003 0.000 1.185 75 I CB 1.827 39.831 38.000 0.006 0.000 1.341 75 I HN 0.063 nan 8.210 nan 0.000 0.455 76 V N 8.596 128.509 119.914 -0.001 0.000 2.397 76 V HA 0.162 4.282 4.120 -0.000 0.000 0.262 76 V C -0.026 176.065 176.094 -0.004 0.000 1.047 76 V CA -0.066 62.231 62.300 -0.004 0.000 1.003 76 V CB 0.822 32.643 31.823 -0.003 0.000 1.037 76 V HN 0.446 nan 8.190 nan 0.000 0.480 77 V N 7.054 126.962 119.914 -0.009 0.000 2.385 77 V HA 0.266 4.386 4.120 -0.000 0.000 0.269 77 V C 0.618 176.705 176.094 -0.012 0.000 1.043 77 V CA -0.373 61.922 62.300 -0.008 0.000 0.906 77 V CB 1.165 32.981 31.823 -0.012 0.000 0.995 77 V HN 0.927 nan 8.190 nan 0.000 0.467 78 Q N 4.873 124.670 119.800 -0.005 0.000 2.414 78 Q HA 0.277 4.617 4.340 -0.000 0.000 0.286 78 Q C 0.381 176.381 176.000 0.000 0.000 0.941 78 Q CA -0.066 55.735 55.803 -0.004 0.000 0.951 78 Q CB -0.346 28.392 28.738 -0.000 0.000 1.188 78 Q HN 0.823 nan 8.270 nan 0.000 0.418 79 M N -1.681 117.917 119.600 -0.003 0.000 2.252 79 M HA 0.210 4.690 4.480 -0.000 0.000 0.333 79 M C -0.149 176.173 176.300 0.037 0.000 1.111 79 M CA 0.446 55.755 55.300 0.015 0.000 1.140 79 M CB 0.506 33.110 32.600 0.007 0.000 1.538 79 M HN -0.115 nan 8.290 nan 0.000 0.448 80 T N 1.763 116.358 114.554 0.068 0.000 2.823 80 T HA 0.352 4.702 4.350 -0.000 0.000 0.279 80 T C -0.286 174.503 174.700 0.149 0.000 0.998 80 T CA -0.928 61.220 62.100 0.079 0.000 0.994 80 T CB 1.431 70.317 68.868 0.029 0.000 0.960 80 T HN 0.530 nan 8.240 nan 0.000 0.448 81 K N 3.593 124.087 120.400 0.157 0.000 2.258 81 K HA 0.344 4.664 4.320 -0.000 0.000 0.284 81 K C -0.627 175.943 176.600 -0.050 0.000 1.051 81 K CA -0.400 55.929 56.287 0.071 0.000 0.923 81 K CB 0.431 33.008 32.500 0.128 0.000 1.046 81 K HN 0.580 nan 8.250 nan 0.000 0.474 82 L N 3.224 124.365 121.223 -0.136 0.000 2.350 82 L HA 0.254 4.594 4.340 -0.000 0.000 0.275 82 L C 1.115 177.930 176.870 -0.091 0.000 1.099 82 L CA -0.269 54.508 54.840 -0.105 0.000 0.808 82 L CB 1.606 43.591 42.059 -0.125 0.000 1.149 82 L HN 0.807 nan 8.230 nan 0.000 0.442 83 A N 1.710 124.493 122.820 -0.061 0.000 1.984 83 A HA 0.117 4.437 4.320 -0.000 0.000 0.203 83 A C 0.884 178.443 177.584 -0.042 0.000 1.292 83 A CA 0.427 52.436 52.037 -0.047 0.000 0.782 83 A CB 0.428 19.410 19.000 -0.031 0.000 0.924 83 A HN 0.607 nan 8.150 nan 0.000 0.475 84 T N -1.920 112.609 114.554 -0.042 0.000 2.885 84 T HA 0.411 4.761 4.350 -0.000 0.000 0.285 84 T C 0.616 175.290 174.700 -0.042 0.000 1.019 84 T CA 0.296 62.376 62.100 -0.034 0.000 1.010 84 T CB 1.639 70.493 68.868 -0.024 0.000 1.022 84 T HN 0.025 nan 8.240 nan 0.000 0.466 85 T N 2.115 116.651 114.554 -0.029 0.000 3.160 85 T HA 0.067 4.417 4.350 -0.000 0.000 0.257 85 T C 1.388 176.078 174.700 -0.017 0.000 1.147 85 T CA 0.886 62.972 62.100 -0.025 0.000 1.064 85 T CB -0.124 68.746 68.868 0.003 0.000 0.949 85 T HN 0.731 nan 8.240 nan 0.000 0.526 86 E N 0.229 120.419 120.200 -0.016 0.000 2.442 86 E HA 0.010 4.360 4.350 -0.000 0.000 0.195 86 E C 1.634 178.223 176.600 -0.018 0.000 1.030 86 E CA 0.346 56.741 56.400 -0.008 0.000 0.869 86 E CB 0.226 29.923 29.700 -0.004 0.000 0.857 86 E HN 0.560 nan 8.360 nan 0.000 0.505 87 E N 0.059 120.236 120.200 -0.038 0.000 2.358 87 E HA -0.013 4.337 4.350 -0.000 0.000 0.195 87 E C 0.410 176.970 176.600 -0.067 0.000 1.010 87 E CA 0.078 56.449 56.400 -0.047 0.000 0.856 87 E CB 0.265 29.932 29.700 -0.056 0.000 0.795 87 E HN 0.268 nan 8.360 nan 0.000 0.504 88 L N 1.786 122.955 121.223 -0.089 0.000 2.479 88 L HA 0.242 4.582 4.340 -0.000 0.000 0.248 88 L C -1.660 175.199 176.870 -0.019 0.000 1.205 88 L CA -1.612 53.143 54.840 -0.142 0.000 0.817 88 L CB -0.315 41.607 42.059 -0.229 0.000 1.162 88 L HN 0.005 nan 8.230 nan 0.000 0.486 89 P HA 0.319 nan 4.420 nan 0.000 0.293 89 P C -0.713 176.763 177.300 0.293 0.000 1.305 89 P CA -0.531 62.667 63.100 0.164 0.000 0.874 89 P CB 1.452 33.252 31.700 0.168 0.000 1.288 90 D N -0.780 119.736 120.400 0.195 0.000 2.097 90 D HA -0.037 4.603 4.640 -0.000 0.000 0.197 90 D C 0.174 176.547 176.300 0.121 0.000 0.984 90 D CA 1.577 55.663 54.000 0.144 0.000 0.826 90 D CB 0.164 41.012 40.800 0.080 0.000 0.973 90 D HN 0.452 nan 8.370 nan 0.000 0.460 91 E N -0.858 119.436 120.200 0.156 0.000 2.222 91 E HA 0.512 4.862 4.350 -0.000 0.000 0.267 91 E C -0.973 175.785 176.600 0.264 0.000 0.884 91 E CA -0.728 55.722 56.400 0.083 0.000 0.764 91 E CB 2.065 31.858 29.700 0.156 0.000 1.169 91 E HN 0.032 nan 8.360 nan 0.000 0.413 92 F N -0.521 119.527 119.950 0.164 0.000 2.769 92 F HA 0.434 4.961 4.527 -0.000 0.000 0.313 92 F C -1.340 174.486 175.800 0.044 0.000 1.146 92 F CA -1.430 56.665 58.000 0.159 0.000 0.934 92 F CB 0.244 39.303 39.000 0.098 0.000 1.283 92 F HN 0.172 nan 8.300 nan 0.000 0.443 93 V N 0.195 120.247 119.914 0.229 0.000 2.617 93 V HA 0.883 5.003 4.120 -0.000 0.000 0.298 93 V C -0.965 175.254 176.094 0.209 0.000 1.048 93 V CA -0.864 61.476 62.300 0.066 0.000 0.964 93 V CB 1.307 33.123 31.823 -0.010 0.000 1.004 93 V HN 0.864 nan 8.190 nan 0.000 0.466 94 V N 5.031 125.014 119.914 0.115 0.000 2.349 94 V HA 0.283 4.403 4.120 -0.000 0.000 0.284 94 V C 0.054 176.190 176.094 0.069 0.000 1.014 94 V CA -0.504 61.880 62.300 0.139 0.000 0.826 94 V CB 1.474 33.392 31.823 0.160 0.000 1.009 94 V HN 0.808 nan 8.190 nan 0.000 0.431 95 V N 3.954 123.908 119.914 0.067 0.000 2.341 95 V HA 0.075 4.195 4.120 -0.000 0.000 0.248 95 V C 0.997 177.117 176.094 0.043 0.000 1.107 95 V CA 0.028 62.354 62.300 0.043 0.000 1.069 95 V CB 0.069 31.916 31.823 0.041 0.000 1.177 95 V HN 0.903 nan 8.190 nan 0.000 0.492 96 T N 4.794 119.367 114.554 0.033 0.000 2.961 96 T HA 0.200 4.550 4.350 -0.000 0.000 0.270 96 T C 1.082 175.797 174.700 0.024 0.000 0.926 96 T CA 0.224 62.342 62.100 0.030 0.000 1.112 96 T CB 0.409 69.289 68.868 0.020 0.000 0.926 96 T HN 0.819 nan 8.240 nan 0.000 0.612 97 A N 4.464 127.302 122.820 0.030 0.000 2.863 97 A HA 0.148 4.468 4.320 -0.000 0.000 0.246 97 A C 1.096 178.691 177.584 0.019 0.000 1.772 97 A CA -0.379 51.672 52.037 0.024 0.000 1.456 97 A CB -0.753 18.264 19.000 0.029 0.000 0.930 97 A HN 0.852 nan 8.150 nan 0.000 0.630 98 K N 0.000 120.409 120.400 0.014 0.000 2.780 98 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 98 K CA 0.000 56.293 56.287 0.011 0.000 0.838 98 K CB 0.000 32.505 32.500 0.008 0.000 1.064 98 K HN 0.000 nan 8.250 nan 0.000 0.543