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 1s7v_1_E DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAc RVKHDSMAEP KTVYWDRDM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.190 176.117 0.122 0.000 1.063 1 I CA 0.000 61.326 61.300 0.043 0.000 1.566 1 I CB 0.000 37.994 38.000 -0.010 0.000 1.214 2 Q N 6.551 126.438 119.800 0.145 0.000 2.332 2 Q HA 0.434 4.773 4.340 -0.000 0.000 0.263 2 Q C -0.964 175.150 176.000 0.190 0.000 0.979 2 Q CA -0.066 55.864 55.803 0.211 0.000 0.885 2 Q CB 1.099 29.936 28.738 0.165 0.000 1.218 2 Q HN 0.455 nan 8.270 nan 0.000 0.405 3 K N 1.645 122.194 120.400 0.249 0.000 2.422 3 K HA 0.402 4.722 4.320 -0.000 0.000 0.251 3 K C -0.895 175.787 176.600 0.137 0.000 0.933 3 K CA -0.679 55.710 56.287 0.170 0.000 0.798 3 K CB 2.042 34.634 32.500 0.153 0.000 1.238 3 K HN 0.436 nan 8.250 nan 0.000 0.428 4 T N 3.793 118.397 114.554 0.084 0.000 2.910 4 T HA 0.224 4.573 4.350 -0.000 0.000 0.293 4 T C -2.311 172.396 174.700 0.012 0.000 1.015 4 T CA -1.305 60.811 62.100 0.028 0.000 1.094 4 T CB 0.658 69.556 68.868 0.049 0.000 0.968 4 T HN 0.353 nan 8.240 nan 0.000 0.521 5 P HA 0.162 nan 4.420 nan 0.000 0.276 5 P C -0.743 176.573 177.300 0.027 0.000 1.230 5 P CA -0.542 62.568 63.100 0.016 0.000 0.776 5 P CB 0.668 32.277 31.700 -0.152 0.000 0.888 6 Q N 2.504 122.337 119.800 0.054 0.000 2.230 6 Q HA 0.555 4.895 4.340 -0.000 0.000 0.253 6 Q C 0.068 176.085 176.000 0.028 0.000 0.919 6 Q CA -0.505 55.321 55.803 0.037 0.000 0.908 6 Q CB 1.690 30.447 28.738 0.032 0.000 1.245 6 Q HN 0.487 nan 8.270 nan 0.000 0.437 7 I N 1.349 121.946 120.570 0.045 0.000 2.545 7 I HA 0.327 4.496 4.170 -0.000 0.000 0.292 7 I C -0.298 175.895 176.117 0.127 0.000 1.040 7 I CA -0.689 60.652 61.300 0.069 0.000 1.068 7 I CB 2.023 40.053 38.000 0.051 0.000 1.251 7 I HN 0.277 nan 8.210 nan 0.000 0.424 8 Q N 4.632 124.560 119.800 0.213 0.000 2.340 8 Q HA 0.649 4.989 4.340 -0.000 0.000 0.268 8 Q C -1.342 174.893 176.000 0.392 0.000 1.031 8 Q CA -0.830 55.163 55.803 0.317 0.000 0.804 8 Q CB 3.510 32.466 28.738 0.365 0.000 1.286 8 Q HN 0.416 nan 8.270 nan 0.000 0.448 9 V N 3.377 123.502 119.914 0.352 0.000 2.513 9 V HA 0.692 4.812 4.120 -0.000 0.000 0.299 9 V C -0.943 175.409 176.094 0.430 0.000 1.035 9 V CA -0.705 61.726 62.300 0.219 0.000 0.889 9 V CB 0.665 32.586 31.823 0.165 0.000 0.988 9 V HN 0.806 nan 8.190 nan 0.000 0.440 10 Y N 1.134 121.476 120.300 0.070 0.000 2.841 10 Y HA 0.623 5.173 4.550 -0.000 0.000 0.373 10 Y C -0.586 175.251 175.900 -0.105 0.000 1.170 10 Y CA -1.070 57.121 58.100 0.153 0.000 1.196 10 Y CB 0.640 39.195 38.460 0.160 0.000 1.433 10 Y HN 0.628 nan 8.280 nan 0.000 0.479 11 S N 1.399 117.183 115.700 0.139 0.000 2.565 11 S HA 0.448 4.918 4.470 -0.000 0.000 0.290 11 S C 0.759 175.391 174.600 0.055 0.000 1.150 11 S CA -0.387 57.794 58.200 -0.031 0.000 1.058 11 S CB 2.144 65.425 63.200 0.134 0.000 1.032 11 S HN 1.080 nan 8.310 nan 0.000 0.510 12 R N 1.116 121.549 120.500 -0.110 0.000 2.091 12 R HA -0.077 4.263 4.340 -0.000 0.000 0.238 12 R C -0.124 175.983 176.300 -0.322 0.000 1.136 12 R CA 1.425 57.361 56.100 -0.273 0.000 0.959 12 R CB -0.262 29.738 30.300 -0.501 0.000 0.856 12 R HN 0.865 nan 8.270 nan 0.000 0.437 13 H N -0.798 118.319 119.070 0.077 0.000 2.621 13 H HA 0.353 4.908 4.556 -0.001 0.000 0.360 13 H C -2.397 172.993 175.328 0.104 0.000 1.163 13 H CA -2.662 53.427 56.048 0.069 0.000 1.194 13 H CB 1.551 31.334 29.762 0.035 0.000 1.649 13 H HN 0.031 nan 8.280 nan 0.000 0.532 14 P HA -0.051 nan 4.420 nan 0.000 0.258 14 P C -2.438 174.963 177.300 0.169 0.000 1.172 14 P CA -0.589 62.614 63.100 0.171 0.000 0.762 14 P CB -0.228 31.543 31.700 0.117 0.000 0.764 15 P HA 0.187 nan 4.420 nan 0.000 0.282 15 P C -0.459 176.911 177.300 0.118 0.000 1.274 15 P CA 0.194 63.420 63.100 0.211 0.000 0.770 15 P CB 0.999 32.944 31.700 0.408 0.000 0.867 16 E N 2.870 123.107 120.200 0.061 0.000 2.238 16 E HA 0.234 4.584 4.350 -0.000 0.000 0.267 16 E C -0.411 176.195 176.600 0.009 0.000 0.887 16 E CA -0.902 55.517 56.400 0.031 0.000 0.769 16 E CB 1.053 30.759 29.700 0.009 0.000 1.187 16 E HN 0.322 nan 8.360 nan 0.000 0.416 17 N N 1.262 119.975 118.700 0.022 0.000 2.454 17 N HA 0.106 4.846 4.740 -0.000 0.000 0.254 17 N C 0.631 176.136 175.510 -0.008 0.000 1.228 17 N CA 1.270 54.330 53.050 0.017 0.000 0.900 17 N CB 0.970 39.480 38.487 0.038 0.000 1.089 17 N HN 0.837 nan 8.380 nan 0.000 0.449 18 G N 0.700 109.487 108.800 -0.021 0.000 2.179 18 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.257 18 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.257 18 G C 0.019 174.888 174.900 -0.051 0.000 1.010 18 G CA 0.865 45.949 45.100 -0.028 0.000 0.736 18 G HN 0.776 nan 8.290 nan 0.000 0.513 19 K N 0.230 120.579 120.400 -0.085 0.000 2.579 19 K HA 0.587 4.907 4.320 -0.000 0.000 0.250 19 K C -2.789 173.729 176.600 -0.137 0.000 0.952 19 K CA -2.286 53.949 56.287 -0.087 0.000 0.857 19 K CB 2.205 34.669 32.500 -0.061 0.000 1.123 19 K HN -0.078 nan 8.250 nan 0.000 0.433 20 P HA -0.096 nan 4.420 nan 0.000 0.259 20 P C -1.058 176.191 177.300 -0.085 0.000 1.155 20 P CA 0.430 63.467 63.100 -0.106 0.000 0.759 20 P CB 0.347 32.019 31.700 -0.048 0.000 0.753 21 N N 2.456 121.096 118.700 -0.100 0.000 3.204 21 N HA 0.487 5.227 4.740 -0.000 0.000 0.285 21 N C -1.658 173.986 175.510 0.223 0.000 1.536 21 N CA -0.474 52.605 53.050 0.048 0.000 0.832 21 N CB 1.381 39.806 38.487 -0.103 0.000 1.645 21 N HN -0.009 nan 8.380 nan 0.000 0.586 22 I N 1.761 122.485 120.570 0.257 0.000 2.569 22 I HA 0.430 4.600 4.170 -0.000 0.000 0.296 22 I C -0.632 175.443 176.117 -0.069 0.000 1.028 22 I CA -0.669 60.719 61.300 0.147 0.000 1.082 22 I CB 1.567 39.558 38.000 -0.015 0.000 1.264 22 I HN 0.437 nan 8.210 nan 0.000 0.429 23 L N 6.694 127.637 121.223 -0.467 0.000 2.322 23 L HA 0.525 4.865 4.340 -0.000 0.000 0.281 23 L C -0.643 175.878 176.870 -0.582 0.000 1.014 23 L CA -0.075 54.211 54.840 -0.922 0.000 0.815 23 L CB 0.972 42.044 42.059 -1.645 0.000 1.247 23 L HN 0.430 nan 8.230 nan 0.000 0.421 24 N N 3.362 121.652 118.700 -0.682 0.000 2.362 24 N HA 0.405 5.144 4.740 -0.000 0.000 0.298 24 N C -1.373 173.797 175.510 -0.567 0.000 1.048 24 N CA -0.319 52.340 53.050 -0.651 0.000 0.858 24 N CB 1.872 39.721 38.487 -1.062 0.000 1.218 24 N HN 0.622 nan 8.380 nan 0.000 0.488 25 c N 3.951 122.399 118.600 -0.253 0.000 2.335 25 c HA 0.398 4.967 4.570 -0.000 0.000 0.318 25 c C -1.000 173.167 174.090 0.128 0.000 1.150 25 c CA -0.773 55.518 56.329 -0.065 0.000 1.466 25 c CB -1.498 40.972 42.510 -0.065 0.000 2.024 25 c HN 0.650 nan 8.230 nan 0.000 0.429 26 Y N 5.969 126.336 120.300 0.111 0.000 2.404 26 Y HA 0.633 5.183 4.550 -0.000 0.000 0.344 26 Y C -0.487 175.530 175.900 0.195 0.000 0.970 26 Y CA -0.499 57.723 58.100 0.204 0.000 1.180 26 Y CB 1.030 39.690 38.460 0.333 0.000 1.138 26 Y HN 0.524 nan 8.280 nan 0.000 0.510 27 V N 6.529 126.460 119.914 0.028 0.000 2.417 27 V HA 0.614 4.734 4.120 -0.000 0.000 0.291 27 V C -0.107 176.045 176.094 0.095 0.000 1.024 27 V CA -0.432 61.877 62.300 0.014 0.000 0.861 27 V CB 1.409 33.240 31.823 0.012 0.000 0.985 27 V HN 0.871 nan 8.190 nan 0.000 0.436 28 T N 0.727 115.326 114.554 0.076 0.000 2.865 28 T HA 0.594 4.944 4.350 -0.000 0.000 0.294 28 T C -0.248 174.566 174.700 0.189 0.000 1.119 28 T CA -0.662 61.495 62.100 0.094 0.000 1.007 28 T CB 1.820 70.592 68.868 -0.160 0.000 1.225 28 T HN 0.618 nan 8.240 nan 0.000 0.515 29 Q N -0.510 119.332 119.800 0.069 0.000 2.494 29 Q HA -0.164 4.175 4.340 -0.000 0.000 0.266 29 Q C -0.716 175.349 176.000 0.108 0.000 1.053 29 Q CA 0.737 56.574 55.803 0.056 0.000 1.029 29 Q CB -2.363 26.410 28.738 0.057 0.000 1.423 29 Q HN 0.740 nan 8.270 nan 0.000 0.516 30 F N -1.672 118.334 119.950 0.093 0.000 2.432 30 F HA 0.843 5.370 4.527 -0.001 0.000 0.329 30 F C 0.139 176.095 175.800 0.260 0.000 1.076 30 F CA -0.994 57.001 58.000 -0.007 0.000 1.018 30 F CB 1.275 40.083 39.000 -0.321 0.000 1.201 30 F HN 0.024 nan 8.300 nan 0.000 0.489 31 H N 2.012 121.263 119.070 0.302 0.000 3.029 31 H HA 0.357 4.913 4.556 -0.000 0.000 0.358 31 H C -3.121 172.440 175.328 0.388 0.000 1.129 31 H CA -1.742 54.500 56.048 0.323 0.000 1.230 31 H CB 3.155 33.050 29.762 0.222 0.000 1.827 31 H HN 0.506 nan 8.280 nan 0.000 0.530 32 P HA 0.217 nan 4.420 nan 0.000 0.277 32 P C -2.365 174.833 177.300 -0.170 0.000 1.271 32 P CA -1.429 61.332 63.100 -0.565 0.000 0.795 32 P CB 0.863 32.339 31.700 -0.373 0.000 1.101 33 P HA -0.115 nan 4.420 nan 0.000 0.221 33 P C 0.718 178.050 177.300 0.054 0.000 1.150 33 P CA 1.199 64.029 63.100 -0.449 0.000 0.800 33 P CB -0.528 30.502 31.700 -1.116 0.000 0.787 34 H N 0.956 119.966 119.070 -0.100 0.000 3.216 34 H HA 0.103 4.658 4.556 -0.000 0.000 0.283 34 H C 0.018 175.315 175.328 -0.053 0.000 0.921 34 H CA 0.974 56.972 56.048 -0.082 0.000 1.419 34 H CB -0.656 29.029 29.762 -0.129 0.000 1.460 34 H HN 0.063 nan 8.280 nan 0.000 0.553 35 I N 4.342 124.978 120.570 0.111 0.000 2.908 35 I HA 0.188 4.358 4.170 -0.000 0.000 0.300 35 I C -1.231 174.867 176.117 -0.033 0.000 1.385 35 I CA -0.583 60.726 61.300 0.014 0.000 1.004 35 I CB 2.103 39.932 38.000 -0.284 0.000 1.309 35 I HN 0.532 nan 8.210 nan 0.000 0.449 36 E N 6.063 126.240 120.200 -0.038 0.000 2.222 36 E HA 0.663 5.012 4.350 -0.000 0.000 0.267 36 E C -1.421 175.137 176.600 -0.071 0.000 0.884 36 E CA -0.471 55.902 56.400 -0.045 0.000 0.764 36 E CB 2.639 32.330 29.700 -0.015 0.000 1.169 36 E HN 0.344 nan 8.360 nan 0.000 0.413 37 I N 2.746 123.274 120.570 -0.070 0.000 2.500 37 I HA 0.223 4.393 4.170 -0.000 0.000 0.286 37 I C -0.711 175.366 176.117 -0.067 0.000 1.063 37 I CA -0.651 60.604 61.300 -0.074 0.000 1.062 37 I CB 1.674 39.628 38.000 -0.076 0.000 1.223 37 I HN 0.332 nan 8.210 nan 0.000 0.435 38 Q N 6.408 126.168 119.800 -0.066 0.000 2.309 38 Q HA 0.689 5.028 4.340 -0.000 0.000 0.264 38 Q C -0.984 174.968 176.000 -0.081 0.000 1.008 38 Q CA -0.784 54.979 55.803 -0.067 0.000 0.853 38 Q CB 3.144 31.849 28.738 -0.056 0.000 1.314 38 Q HN 0.548 nan 8.270 nan 0.000 0.448 39 M N 2.800 122.349 119.600 -0.086 0.000 2.404 39 M HA 0.559 5.039 4.480 -0.000 0.000 0.338 39 M C -1.004 175.250 176.300 -0.075 0.000 1.150 39 M CA -0.569 54.672 55.300 -0.099 0.000 1.016 39 M CB 1.277 33.800 32.600 -0.128 0.000 1.672 39 M HN 0.387 nan 8.290 nan 0.000 0.448 40 L N 2.098 123.278 121.223 -0.072 0.000 2.422 40 L HA 0.639 4.979 4.340 -0.000 0.000 0.264 40 L C -0.666 176.184 176.870 -0.034 0.000 0.984 40 L CA -0.733 54.073 54.840 -0.057 0.000 0.819 40 L CB 2.285 44.293 42.059 -0.085 0.000 1.330 40 L HN 0.605 nan 8.230 nan 0.000 0.410 41 K N 2.440 122.810 120.400 -0.050 0.000 2.507 41 K HA 0.334 4.654 4.320 -0.000 0.000 0.252 41 K C -0.612 175.919 176.600 -0.116 0.000 0.943 41 K CA -0.532 55.664 56.287 -0.151 0.000 0.808 41 K CB 1.050 33.487 32.500 -0.105 0.000 1.142 41 K HN 0.695 nan 8.250 nan 0.000 0.426 42 N N 2.883 121.506 118.700 -0.130 0.000 2.716 42 N HA -0.229 4.511 4.740 -0.000 0.000 0.250 42 N C 0.576 176.077 175.510 -0.015 0.000 1.033 42 N CA 1.610 54.629 53.050 -0.052 0.000 0.727 42 N CB -1.336 37.116 38.487 -0.058 0.000 0.950 42 N HN 1.108 nan 8.380 nan 0.000 0.541 43 G N -1.708 107.087 108.800 -0.008 0.000 2.184 43 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.264 43 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.264 43 G C 0.067 174.960 174.900 -0.012 0.000 0.975 43 G CA 0.981 46.081 45.100 0.001 0.000 0.642 43 G HN 0.708 nan 8.290 nan 0.000 0.536 44 K N 1.055 121.443 120.400 -0.019 0.000 2.159 44 K HA 0.596 4.915 4.320 -0.000 0.000 0.266 44 K C 0.620 177.208 176.600 -0.021 0.000 0.975 44 K CA -0.849 55.428 56.287 -0.016 0.000 0.865 44 K CB 0.612 33.105 32.500 -0.011 0.000 1.087 44 K HN 0.103 nan 8.250 nan 0.000 0.446 45 K N 3.527 123.914 120.400 -0.021 0.000 2.504 45 K HA -0.030 4.290 4.320 -0.000 0.000 0.278 45 K C -0.177 176.413 176.600 -0.017 0.000 1.025 45 K CA 0.501 56.772 56.287 -0.026 0.000 1.093 45 K CB 0.074 32.559 32.500 -0.026 0.000 0.873 45 K HN 0.539 nan 8.250 nan 0.000 0.483 46 I N 6.530 127.088 120.570 -0.019 0.000 2.474 46 I HA 0.010 4.180 4.170 -0.000 0.000 0.287 46 I C -0.905 175.201 176.117 -0.017 0.000 1.048 46 I CA -1.736 59.561 61.300 -0.004 0.000 1.383 46 I CB 0.977 38.978 38.000 0.001 0.000 1.412 46 I HN 0.591 nan 8.210 nan 0.000 0.531 47 P HA -0.198 nan 4.420 nan 0.000 0.210 47 P C 0.417 177.700 177.300 -0.029 0.000 1.185 47 P CA 1.395 64.487 63.100 -0.013 0.000 0.924 47 P CB 0.144 31.844 31.700 -0.000 0.000 0.786 48 K N 0.390 120.771 120.400 -0.031 0.000 2.535 48 K HA 0.274 4.593 4.320 -0.000 0.000 0.242 48 K C -0.748 175.796 176.600 -0.093 0.000 1.210 48 K CA -0.374 55.884 56.287 -0.048 0.000 1.178 48 K CB -0.225 32.258 32.500 -0.028 0.000 1.778 48 K HN -0.131 nan 8.250 nan 0.000 0.372 49 V N 3.766 123.617 119.914 -0.106 0.000 2.370 49 V HA 0.016 4.136 4.120 -0.000 0.000 0.257 49 V C 0.382 176.353 176.094 -0.205 0.000 1.064 49 V CA -0.138 62.067 62.300 -0.158 0.000 0.975 49 V CB 0.263 32.012 31.823 -0.123 0.000 1.067 49 V HN 0.455 nan 8.190 nan 0.000 0.485 50 E N 4.190 124.176 120.200 -0.357 0.000 2.338 50 E HA 0.296 4.646 4.350 -0.000 0.000 0.272 50 E C -0.382 176.016 176.600 -0.336 0.000 1.029 50 E CA -0.423 55.742 56.400 -0.391 0.000 0.872 50 E CB 1.567 30.910 29.700 -0.596 0.000 1.015 50 E HN 0.433 nan 8.360 nan 0.000 0.417 51 M N 1.894 121.405 119.600 -0.148 0.000 2.436 51 M HA 0.136 4.616 4.480 -0.000 0.000 0.331 51 M C -0.197 176.116 176.300 0.022 0.000 1.135 51 M CA -0.449 54.821 55.300 -0.050 0.000 0.987 51 M CB 1.683 34.260 32.600 -0.039 0.000 1.687 51 M HN 0.463 nan 8.290 nan 0.000 0.445 52 S N 1.757 117.511 115.700 0.089 0.000 2.645 52 S HA 0.486 4.956 4.470 -0.000 0.000 0.266 52 S C -0.611 174.038 174.600 0.083 0.000 1.258 52 S CA -0.848 57.422 58.200 0.116 0.000 0.990 52 S CB 0.449 63.755 63.200 0.177 0.000 0.967 52 S HN 0.670 nan 8.310 nan 0.000 0.556 53 D N 1.266 121.708 120.400 0.070 0.000 2.424 53 D HA 0.118 4.757 4.640 -0.000 0.000 0.244 53 D C 0.085 176.408 176.300 0.038 0.000 1.134 53 D CA -0.076 53.950 54.000 0.043 0.000 0.881 53 D CB 0.186 41.003 40.800 0.029 0.000 1.191 53 D HN 0.561 nan 8.370 nan 0.000 0.445 54 M N 2.286 121.914 119.600 0.047 0.000 2.685 54 M HA -0.020 4.460 4.480 -0.000 0.000 0.344 54 M C -0.218 176.115 176.300 0.055 0.000 1.754 54 M CA 0.418 55.766 55.300 0.079 0.000 1.263 54 M CB -0.670 31.977 32.600 0.079 0.000 2.042 54 M HN 0.141 nan 8.290 nan 0.000 0.459 55 S N 4.017 119.638 115.700 -0.131 0.000 2.759 55 S HA 0.973 5.443 4.470 -0.000 0.000 0.310 55 S C -1.148 173.196 174.600 -0.426 0.000 1.123 55 S CA -0.653 57.310 58.200 -0.395 0.000 0.959 55 S CB 0.848 63.633 63.200 -0.691 0.000 1.172 55 S HN 0.587 nan 8.310 nan 0.000 0.539 56 F N -0.356 119.312 119.950 -0.470 0.000 2.693 56 F HA 0.725 5.252 4.527 -0.000 0.000 0.309 56 F C -0.306 175.482 175.800 -0.021 0.000 1.129 56 F CA -1.047 56.753 58.000 -0.333 0.000 0.948 56 F CB 0.667 39.281 39.000 -0.644 0.000 1.315 56 F HN 0.500 nan 8.300 nan 0.000 0.447 57 S N 0.731 116.623 115.700 0.320 0.000 2.681 57 S HA 0.440 4.910 4.470 -0.000 0.000 0.270 57 S C 0.487 175.112 174.600 0.041 0.000 1.209 57 S CA -0.530 57.780 58.200 0.182 0.000 0.988 57 S CB 1.454 64.731 63.200 0.127 0.000 1.006 57 S HN 0.699 nan 8.310 nan 0.000 0.558 58 K N 0.656 120.997 120.400 -0.098 0.000 2.365 58 K HA 0.042 4.362 4.320 -0.000 0.000 0.199 58 K C 0.945 177.256 176.600 -0.481 0.000 1.045 58 K CA 1.154 57.278 56.287 -0.273 0.000 0.962 58 K CB -0.540 31.836 32.500 -0.208 0.000 0.759 58 K HN 0.809 nan 8.250 nan 0.000 0.469 59 D N -1.641 118.581 120.400 -0.297 0.000 2.319 59 D HA -0.097 4.543 4.640 -0.000 0.000 0.230 59 D C -0.208 175.978 176.300 -0.190 0.000 1.094 59 D CA -0.329 53.499 54.000 -0.286 0.000 0.856 59 D CB -0.443 40.295 40.800 -0.104 0.000 0.915 59 D HN 0.387 nan 8.370 nan 0.000 0.517 60 W N -0.429 120.825 121.300 -0.076 0.000 1.828 60 W HA -0.273 4.387 4.660 -0.000 0.000 0.253 60 W C -0.077 176.166 176.519 -0.460 0.000 1.019 60 W CA 0.326 57.468 57.345 -0.339 0.000 0.447 60 W CB -2.417 26.837 29.460 -0.343 0.000 2.033 60 W HN 0.042 nan 8.180 nan 0.000 1.268 61 S N 1.215 116.878 115.700 -0.061 0.000 2.531 61 S HA 0.498 4.968 4.470 -0.000 0.000 0.279 61 S C -0.294 174.211 174.600 -0.160 0.000 1.305 61 S CA -0.534 57.613 58.200 -0.089 0.000 1.058 61 S CB 0.621 63.825 63.200 0.006 0.000 0.899 61 S HN 0.065 nan 8.310 nan 0.000 0.493 62 F N 2.041 121.883 119.950 -0.179 0.000 2.410 62 F HA 0.492 5.018 4.527 -0.000 0.000 0.334 62 F C 0.416 176.055 175.800 -0.268 0.000 1.134 62 F CA -0.385 57.415 58.000 -0.334 0.000 1.227 62 F CB 0.580 39.113 39.000 -0.779 0.000 1.194 62 F HN 0.716 nan 8.300 nan 0.000 0.571 63 Y N 0.648 121.017 120.300 0.115 0.000 2.588 63 Y HA 0.834 5.384 4.550 0.000 0.000 0.343 63 Y C -1.580 174.524 175.900 0.340 0.000 1.065 63 Y CA -1.745 56.467 58.100 0.186 0.000 1.038 63 Y CB 1.553 40.094 38.460 0.135 0.000 1.297 63 Y HN 0.583 nan 8.280 nan 0.000 0.467 64 I N 2.524 123.433 120.570 0.566 0.000 2.841 64 I HA 0.501 4.671 4.170 -0.000 0.000 0.298 64 I C -2.260 174.138 176.117 0.468 0.000 1.304 64 I CA -1.136 60.429 61.300 0.443 0.000 1.019 64 I CB 2.330 40.530 38.000 0.334 0.000 1.282 64 I HN 0.798 nan 8.210 nan 0.000 0.432 65 L N 7.073 128.533 121.223 0.395 0.000 2.342 65 L HA 0.829 5.169 4.340 -0.000 0.000 0.276 65 L C -0.668 176.328 176.870 0.211 0.000 0.997 65 L CA -0.086 54.958 54.840 0.340 0.000 0.838 65 L CB 1.284 43.519 42.059 0.292 0.000 1.224 65 L HN 0.615 nan 8.230 nan 0.000 0.416 66 A N 4.004 126.901 122.820 0.129 0.000 2.290 66 A HA 0.719 5.038 4.320 -0.000 0.000 0.310 66 A C -0.920 176.675 177.584 0.019 0.000 1.202 66 A CA -0.162 51.890 52.037 0.025 0.000 0.837 66 A CB 0.062 19.043 19.000 -0.031 0.000 1.139 66 A HN 0.988 nan 8.150 nan 0.000 0.509 67 H N -1.057 117.954 119.070 -0.100 0.000 2.985 67 H HA 0.880 5.435 4.556 -0.000 0.000 0.360 67 H C -0.664 174.585 175.328 -0.132 0.000 1.221 67 H CA -0.325 55.629 56.048 -0.157 0.000 1.121 67 H CB 1.829 31.502 29.762 -0.148 0.000 1.854 67 H HN 0.576 nan 8.280 nan 0.000 0.551 68 T N 0.227 114.735 114.554 -0.077 0.000 2.889 68 T HA 0.175 4.525 4.350 -0.000 0.000 0.315 68 T C -1.198 173.516 174.700 0.024 0.000 1.291 68 T CA -0.878 61.179 62.100 -0.072 0.000 1.028 68 T CB 1.672 70.469 68.868 -0.118 0.000 1.235 68 T HN 0.692 nan 8.240 nan 0.000 0.491 69 E N 2.176 122.423 120.200 0.079 0.000 2.384 69 E HA 0.436 4.785 4.350 -0.000 0.000 0.266 69 E C -0.776 175.963 176.600 0.232 0.000 1.012 69 E CA 0.288 56.773 56.400 0.143 0.000 0.901 69 E CB 0.407 30.166 29.700 0.097 0.000 0.967 69 E HN 0.488 nan 8.360 nan 0.000 0.435 70 F N -0.707 119.206 119.950 -0.061 0.000 2.719 70 F HA 0.378 4.904 4.527 -0.001 0.000 0.309 70 F C -1.338 174.421 175.800 -0.068 0.000 1.138 70 F CA -1.180 56.781 58.000 -0.064 0.000 0.943 70 F CB 1.005 39.927 39.000 -0.131 0.000 1.304 70 F HN 0.022 nan 8.300 nan 0.000 0.445 71 T N 4.180 118.542 114.554 -0.320 0.000 2.874 71 T HA 0.451 4.801 4.350 -0.000 0.000 0.321 71 T C -2.832 171.581 174.700 -0.479 0.000 1.075 71 T CA -1.202 60.638 62.100 -0.433 0.000 0.966 71 T CB 0.878 69.662 68.868 -0.139 0.000 1.001 71 T HN 0.405 nan 8.240 nan 0.000 0.476 72 P HA 0.145 nan 4.420 nan 0.000 0.264 72 P C -0.053 177.273 177.300 0.044 0.000 1.183 72 P CA 0.004 62.887 63.100 -0.362 0.000 0.763 72 P CB 0.348 31.936 31.700 -0.187 0.000 0.807 73 T N -1.969 112.768 114.554 0.305 0.000 2.916 73 T HA 0.258 4.608 4.350 -0.000 0.000 0.292 73 T C 0.733 175.608 174.700 0.292 0.000 1.064 73 T CA -0.726 61.529 62.100 0.259 0.000 1.011 73 T CB 1.971 70.989 68.868 0.249 0.000 1.152 73 T HN 0.428 nan 8.240 nan 0.000 0.510 74 E N 0.294 120.598 120.200 0.172 0.000 2.435 74 E HA -0.081 4.268 4.350 -0.000 0.000 0.195 74 E C 1.243 177.917 176.600 0.124 0.000 1.029 74 E CA 1.291 57.767 56.400 0.127 0.000 0.865 74 E CB -0.057 29.686 29.700 0.071 0.000 0.833 74 E HN 0.855 nan 8.360 nan 0.000 0.510 75 T N -2.263 112.371 114.554 0.134 0.000 3.023 75 T HA 0.164 4.514 4.350 -0.000 0.000 0.253 75 T C 0.241 174.982 174.700 0.067 0.000 1.038 75 T CA -0.464 61.686 62.100 0.084 0.000 0.962 75 T CB 0.388 69.295 68.868 0.066 0.000 1.018 75 T HN -0.107 nan 8.240 nan 0.000 0.521 76 D N 2.391 122.845 120.400 0.091 0.000 2.433 76 D HA 0.406 5.045 4.640 -0.000 0.000 0.236 76 D C -0.129 176.129 176.300 -0.070 0.000 1.026 76 D CA -0.283 53.686 54.000 -0.052 0.000 0.884 76 D CB 2.192 42.877 40.800 -0.191 0.000 1.384 76 D HN 0.346 nan 8.370 nan 0.000 0.477 77 T N -1.434 113.054 114.554 -0.110 0.000 2.918 77 T HA 0.591 4.940 4.350 -0.000 0.000 0.283 77 T C -0.737 173.852 174.700 -0.186 0.000 1.001 77 T CA -0.335 61.801 62.100 0.061 0.000 1.041 77 T CB 0.657 69.659 68.868 0.224 0.000 1.028 77 T HN 0.286 nan 8.240 nan 0.000 0.511 78 Y N -0.019 120.472 120.300 0.319 0.000 2.421 78 Y HA 0.654 5.204 4.550 -0.000 0.000 0.339 78 Y C 0.135 176.078 175.900 0.071 0.000 0.996 78 Y CA -0.905 57.315 58.100 0.200 0.000 1.046 78 Y CB 2.309 40.961 38.460 0.320 0.000 1.226 78 Y HN 1.201 nan 8.280 nan 0.000 0.445 79 A N 1.301 124.120 122.820 -0.001 0.000 2.594 79 A HA 0.783 5.103 4.320 -0.000 0.000 0.291 79 A C -1.805 175.671 177.584 -0.179 0.000 1.105 79 A CA -0.773 51.107 52.037 -0.263 0.000 0.694 79 A CB 1.446 20.005 19.000 -0.735 0.000 1.291 79 A HN 0.839 nan 8.150 nan 0.000 0.410 80 c N 0.721 119.213 118.600 -0.180 0.000 2.482 80 c HA 0.895 5.464 4.570 -0.000 0.000 0.317 80 c C -0.382 173.641 174.090 -0.111 0.000 1.197 80 c CA -0.427 55.830 56.329 -0.121 0.000 1.432 80 c CB 0.797 43.259 42.510 -0.079 0.000 2.062 80 c HN 1.005 nan 8.230 nan 0.000 0.471 81 R N 4.482 124.927 120.500 -0.091 0.000 2.532 81 R HA 0.802 5.141 4.340 -0.000 0.000 0.297 81 R C -1.974 174.292 176.300 -0.057 0.000 0.984 81 R CA -0.368 55.690 56.100 -0.070 0.000 0.884 81 R CB 1.761 32.020 30.300 -0.069 0.000 1.182 81 R HN 0.629 nan 8.270 nan 0.000 0.442 82 V N 4.436 124.322 119.914 -0.046 0.000 2.540 82 V HA 0.420 4.540 4.120 -0.000 0.000 0.302 82 V C -0.628 175.449 176.094 -0.028 0.000 1.035 82 V CA -0.778 61.489 62.300 -0.054 0.000 0.873 82 V CB 1.811 33.589 31.823 -0.075 0.000 0.992 82 V HN 0.712 nan 8.190 nan 0.000 0.428 83 K N 4.238 124.624 120.400 -0.023 0.000 2.292 83 K HA 0.622 4.942 4.320 -0.000 0.000 0.257 83 K C -1.177 175.447 176.600 0.040 0.000 0.940 83 K CA -0.559 55.730 56.287 0.002 0.000 0.811 83 K CB 1.208 33.701 32.500 -0.013 0.000 1.120 83 K HN 0.917 nan 8.250 nan 0.000 0.428 84 H N 2.806 121.837 119.070 -0.066 0.000 3.085 84 H HA 0.114 4.670 4.556 -0.000 0.000 0.356 84 H C -0.692 174.612 175.328 -0.040 0.000 1.178 84 H CA -0.438 55.572 56.048 -0.064 0.000 1.214 84 H CB 2.077 31.789 29.762 -0.083 0.000 1.881 84 H HN 0.776 nan 8.280 nan 0.000 0.538 85 D N 1.768 121.829 120.400 -0.564 0.000 2.350 85 D HA -0.119 4.521 4.640 -0.000 0.000 0.216 85 D C 1.887 178.134 176.300 -0.088 0.000 0.968 85 D CA 1.342 55.165 54.000 -0.295 0.000 0.894 85 D CB 0.180 40.773 40.800 -0.345 0.000 0.909 85 D HN 0.564 nan 8.370 nan 0.000 0.520 86 S N -0.431 115.347 115.700 0.130 0.000 2.402 86 S HA -0.098 4.372 4.470 -0.000 0.000 0.229 86 S C 1.028 175.714 174.600 0.144 0.000 1.021 86 S CA 0.429 58.772 58.200 0.238 0.000 0.974 86 S CB -0.147 63.293 63.200 0.401 0.000 0.800 86 S HN 0.111 nan 8.310 nan 0.000 0.484 87 M N 0.874 120.557 119.600 0.137 0.000 2.300 87 M HA 0.600 5.080 4.480 -0.000 0.000 0.348 87 M C 1.123 177.445 176.300 0.037 0.000 1.151 87 M CA -0.196 55.149 55.300 0.076 0.000 1.046 87 M CB 1.758 34.403 32.600 0.075 0.000 1.647 87 M HN 0.140 nan 8.290 nan 0.000 0.451 88 A N 1.796 124.631 122.820 0.025 0.000 2.125 88 A HA -0.050 4.269 4.320 -0.000 0.000 0.219 88 A C 0.693 178.280 177.584 0.006 0.000 1.156 88 A CA 1.455 53.497 52.037 0.009 0.000 0.671 88 A CB -0.324 18.683 19.000 0.010 0.000 0.794 88 A HN 0.828 nan 8.150 nan 0.000 0.459 89 E N -1.488 118.720 120.200 0.014 0.000 2.437 89 E HA 0.475 4.825 4.350 -0.000 0.000 0.280 89 E C -3.492 173.118 176.600 0.017 0.000 1.044 89 E CA -2.314 54.093 56.400 0.011 0.000 0.826 89 E CB -0.234 29.473 29.700 0.011 0.000 1.358 89 E HN -0.062 nan 8.360 nan 0.000 0.459 90 P HA 0.214 nan 4.420 nan 0.000 0.270 90 P C -0.779 176.531 177.300 0.017 0.000 1.223 90 P CA -0.058 63.048 63.100 0.010 0.000 0.785 90 P CB 0.421 32.122 31.700 0.001 0.000 0.923 91 K N 0.406 120.814 120.400 0.013 0.000 2.316 91 K HA 0.590 4.910 4.320 -0.000 0.000 0.251 91 K C -1.194 175.412 176.600 0.010 0.000 0.934 91 K CA -0.442 55.858 56.287 0.022 0.000 0.802 91 K CB 1.189 33.704 32.500 0.025 0.000 1.171 91 K HN 0.305 nan 8.250 nan 0.000 0.426 92 T N 2.422 116.992 114.554 0.027 0.000 2.841 92 T HA 0.432 4.782 4.350 -0.000 0.000 0.283 92 T C -1.269 173.450 174.700 0.031 0.000 1.000 92 T CA -0.654 61.439 62.100 -0.011 0.000 0.977 92 T CB 1.537 70.392 68.868 -0.022 0.000 0.979 92 T HN 0.322 nan 8.240 nan 0.000 0.446 93 V N 3.420 123.321 119.914 -0.021 0.000 2.487 93 V HA 0.420 4.540 4.120 -0.000 0.000 0.298 93 V C -1.119 174.974 176.094 -0.003 0.000 1.028 93 V CA -1.046 61.296 62.300 0.070 0.000 0.860 93 V CB 1.151 33.031 31.823 0.095 0.000 0.991 93 V HN 0.796 nan 8.190 nan 0.000 0.427 94 Y N 2.230 122.604 120.300 0.122 0.000 2.309 94 Y HA 0.294 4.844 4.550 -0.001 0.000 0.327 94 Y C 0.169 176.220 175.900 0.250 0.000 1.172 94 Y CA -0.118 58.084 58.100 0.169 0.000 1.280 94 Y CB 0.743 39.278 38.460 0.125 0.000 1.234 94 Y HN 0.763 nan 8.280 nan 0.000 0.512 95 W N 4.911 126.329 121.300 0.197 0.000 2.223 95 W HA 0.174 4.834 4.660 0.001 0.000 0.334 95 W C -0.639 176.002 176.519 0.204 0.000 1.334 95 W CA -0.385 57.064 57.345 0.174 0.000 1.246 95 W CB 0.351 29.904 29.460 0.157 0.000 1.184 95 W HN 0.431 nan 8.180 nan 0.000 0.563 96 D N 5.468 125.726 120.400 -0.237 0.000 2.542 96 D HA 0.153 4.793 4.640 -0.000 0.000 0.252 96 D C 1.288 177.161 176.300 -0.712 0.000 1.222 96 D CA -0.547 53.203 54.000 -0.416 0.000 0.895 96 D CB 1.204 41.945 40.800 -0.098 0.000 1.207 96 D HN 0.630 nan 8.370 nan 0.000 0.558 97 R N 2.345 122.216 120.500 -1.048 0.000 2.127 97 R HA -0.109 4.231 4.340 -0.000 0.000 0.238 97 R C 0.106 176.306 176.300 -0.166 0.000 1.134 97 R CA 0.963 56.670 56.100 -0.655 0.000 0.975 97 R CB -0.116 29.845 30.300 -0.566 0.000 0.865 97 R HN 0.174 nan 8.270 nan 0.000 0.447 98 D N 0.463 120.769 120.400 -0.157 0.000 2.378 98 D HA 0.073 4.713 4.640 -0.000 0.000 0.227 98 D C 0.700 176.998 176.300 -0.003 0.000 1.012 98 D CA 0.927 54.895 54.000 -0.052 0.000 0.905 98 D CB 0.161 40.928 40.800 -0.054 0.000 0.895 98 D HN 0.367 nan 8.370 nan 0.000 0.532 99 M N 0.000 119.615 119.600 0.024 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.344 55.300 0.074 0.000 0.988 99 M CB 0.000 32.640 32.600 0.067 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411