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 3oe7_1_Q DATA FIRST_RESID 12 DATA SEQUENCE LQFALPHEXX XXXXXXXQVN LPAKSGRIGV LANHVPTVEQ LLPGVVXXXX DATA SEQUENCE XXXXXXXFIS GGFATVQPDS QLCVTAIEAX XXXXXSQENI KNLLAEAKXX DATA SEQUENCE XXXXXXXXXX XXXXQVEVLE NLQSVL 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 12 L HA 0.000 nan 4.340 nan 0.000 0.249 12 L C 0.000 176.879 176.870 0.014 0.000 1.165 12 L CA 0.000 54.850 54.840 0.016 0.000 0.813 12 L CB 0.000 42.072 42.059 0.022 0.000 0.961 13 Q N 0.224 120.031 119.800 0.012 0.000 2.488 13 Q HA 0.622 4.962 4.340 0.000 0.000 0.211 13 Q C 0.869 176.876 176.000 0.011 0.000 0.967 13 Q CA 2.278 58.087 55.803 0.011 0.000 0.926 13 Q CB -0.378 28.366 28.738 0.009 0.000 0.992 13 Q HN 2.452 nan 8.270 nan 0.000 0.506 14 F N -1.270 118.688 119.950 0.013 0.000 3.164 14 F HA 0.809 5.336 4.527 0.000 0.000 0.375 14 F C 0.026 175.836 175.800 0.016 0.000 1.257 14 F CA -1.206 56.803 58.000 0.014 0.000 1.171 14 F CB 0.252 39.261 39.000 0.016 0.000 1.588 14 F HN 0.550 nan 8.300 nan 0.000 0.604 15 A N 1.130 123.958 122.820 0.014 0.000 2.548 15 A HA 1.088 5.409 4.320 0.000 0.000 0.262 15 A C 0.097 177.683 177.584 0.002 0.000 1.271 15 A CA 0.020 52.066 52.037 0.015 0.000 0.839 15 A CB 0.461 19.474 19.000 0.022 0.000 1.381 15 A HN 2.572 nan 8.150 nan 0.000 0.468 16 L N -1.050 120.170 121.223 -0.005 0.000 2.397 16 L HA 0.747 5.087 4.340 0.000 0.000 0.266 16 L C -1.049 175.759 176.870 -0.103 0.000 1.040 16 L CA -1.141 53.664 54.840 -0.058 0.000 0.800 16 L CB -0.990 41.026 42.059 -0.071 0.000 1.324 16 L HN 0.641 nan 8.230 nan 0.000 0.469 17 P HA -0.208 nan 4.420 nan 0.000 0.213 17 P C 1.224 178.440 177.300 -0.140 0.000 1.170 17 P CA 2.571 65.556 63.100 -0.192 0.000 0.902 17 P CB -0.203 31.349 31.700 -0.247 0.000 0.789 18 H N -1.348 117.726 119.070 0.005 0.000 2.372 18 H HA 0.151 4.707 4.556 0.000 0.000 0.301 18 H C 1.169 176.499 175.328 0.004 0.000 1.065 18 H CA 0.397 56.448 56.048 0.004 0.000 1.364 18 H CB -1.257 28.507 29.762 0.004 0.000 1.406 18 H HN 0.133 nan 8.280 nan 0.000 0.521 30 V N -0.662 119.252 119.914 -0.001 0.000 2.612 30 V HA 0.893 5.013 4.120 0.000 0.000 0.301 30 V C -0.225 175.867 176.094 -0.003 0.000 1.059 30 V CA -0.252 62.048 62.300 -0.001 0.000 0.886 30 V CB 1.490 33.313 31.823 0.001 0.000 1.007 30 V HN 1.842 nan 8.190 nan 0.000 0.426 31 N N 2.946 121.644 118.700 -0.003 0.000 2.469 31 N HA 0.885 5.625 4.740 0.000 0.000 0.239 31 N C -0.614 174.892 175.510 -0.007 0.000 1.053 31 N CA 0.424 53.471 53.050 -0.005 0.000 0.937 31 N CB 1.107 39.591 38.487 -0.005 0.000 1.163 31 N HN 2.312 nan 8.380 nan 0.000 0.509 32 L N 0.525 121.742 121.223 -0.010 0.000 2.365 32 L HA 1.047 5.387 4.340 0.000 0.000 0.273 32 L C -1.896 174.962 176.870 -0.021 0.000 1.000 32 L CA -1.866 52.966 54.840 -0.013 0.000 0.819 32 L CB 1.348 43.399 42.059 -0.013 0.000 1.284 32 L HN 0.586 nan 8.230 nan 0.000 0.418 33 P HA 0.618 nan 4.420 nan 0.000 0.268 33 P C 0.122 177.395 177.300 -0.045 0.000 1.485 33 P CA 0.819 63.901 63.100 -0.029 0.000 1.102 33 P CB -0.013 31.673 31.700 -0.024 0.000 1.501 34 A N 2.730 125.521 122.820 -0.049 0.000 2.246 34 A HA 0.682 5.002 4.320 0.000 0.000 0.291 34 A C 1.946 179.485 177.584 -0.075 0.000 1.103 34 A CA 0.481 52.476 52.037 -0.071 0.000 0.844 34 A CB 0.332 19.295 19.000 -0.061 0.000 1.136 34 A HN 0.522 nan 8.150 nan 0.000 0.500 35 K N -0.079 120.261 120.400 -0.101 0.000 2.031 35 K HA 0.066 4.386 4.320 0.000 0.000 0.205 35 K C 2.537 179.101 176.600 -0.060 0.000 1.049 35 K CA 2.383 58.616 56.287 -0.090 0.000 0.939 35 K CB -1.701 30.726 32.500 -0.122 0.000 0.717 35 K HN 1.319 nan 8.250 nan 0.000 0.438 36 S N 0.101 115.768 115.700 -0.055 0.000 2.359 36 S HA 0.239 4.709 4.470 0.000 0.000 0.222 36 S C 1.636 176.218 174.600 -0.030 0.000 1.038 36 S CA 2.047 60.224 58.200 -0.038 0.000 1.051 36 S CB -0.301 62.880 63.200 -0.032 0.000 0.944 36 S HN 1.548 nan 8.310 nan 0.000 0.433 37 G N -1.820 106.961 108.800 -0.031 0.000 4.180 37 G HA2 0.591 4.551 3.960 0.000 0.000 0.234 37 G HA3 0.591 4.551 3.960 0.000 0.000 0.234 37 G C 0.180 175.067 174.900 -0.023 0.000 3.778 37 G CA 0.616 45.702 45.100 -0.024 0.000 0.598 37 G HN 1.517 nan 8.290 nan 0.000 0.220 38 R N -2.164 118.319 120.500 -0.027 0.000 3.251 38 R HA 0.133 4.473 4.340 0.000 0.000 0.249 38 R C 1.552 177.839 176.300 -0.020 0.000 0.949 38 R CA 2.310 58.396 56.100 -0.024 0.000 0.645 38 R CB -2.912 27.377 30.300 -0.019 0.000 1.065 38 R HN 2.381 nan 8.270 nan 0.000 0.452 39 I N -1.044 119.513 120.570 -0.023 0.000 2.671 39 I HA 0.872 5.042 4.170 0.000 0.000 0.175 39 I C 1.730 177.838 176.117 -0.015 0.000 1.409 39 I CA 0.381 61.671 61.300 -0.018 0.000 0.573 39 I CB -0.061 37.928 38.000 -0.019 0.000 1.881 39 I HN 2.172 nan 8.210 nan 0.000 1.051 40 G N -3.049 105.744 108.800 -0.012 0.000 2.361 40 G HA2 0.709 4.669 3.960 0.000 0.000 0.299 40 G HA3 0.709 4.669 3.960 0.000 0.000 0.299 40 G C -1.363 173.533 174.900 -0.006 0.000 1.544 40 G CA 0.387 45.482 45.100 -0.009 0.000 0.860 40 G HN 2.369 nan 8.290 nan 0.000 0.610 41 V N -1.169 118.743 119.914 -0.004 0.000 2.925 41 V HA 0.985 5.105 4.120 0.000 0.000 0.311 41 V C 1.032 177.126 176.094 -0.000 0.000 1.104 41 V CA 0.117 62.416 62.300 -0.001 0.000 0.954 41 V CB 1.292 33.115 31.823 0.000 0.000 1.022 41 V HN 2.292 nan 8.190 nan 0.000 0.427 42 L N 1.109 122.332 121.223 0.000 0.000 2.588 42 L HA 0.899 5.239 4.340 0.000 0.000 0.194 42 L C 1.740 178.611 176.870 0.002 0.000 1.070 42 L CA 1.954 56.795 54.840 0.001 0.000 0.852 42 L CB -0.487 41.572 42.059 0.000 0.000 1.199 42 L HN 2.057 nan 8.230 nan 0.000 0.486 43 A N -1.565 121.256 122.820 0.002 0.000 2.533 43 A HA 0.605 4.925 4.320 0.000 0.000 0.180 43 A C 0.706 178.292 177.584 0.003 0.000 1.566 43 A CA 1.145 53.184 52.037 0.002 0.000 1.153 43 A CB -0.497 18.504 19.000 0.002 0.000 1.462 43 A HN 1.500 nan 8.150 nan 0.000 0.523 44 N N -1.472 117.229 118.700 0.002 0.000 2.321 44 N HA 0.726 5.466 4.740 0.000 0.000 0.290 44 N C -0.639 174.872 175.510 0.003 0.000 1.212 44 N CA 0.557 53.609 53.050 0.003 0.000 0.767 44 N CB 1.175 39.663 38.487 0.002 0.000 1.494 44 N HN 1.633 nan 8.380 nan 0.000 0.479 45 H N -2.267 116.805 119.070 0.004 0.000 3.081 45 H HA 0.927 5.483 4.556 0.000 0.000 0.322 45 H C -0.416 174.915 175.328 0.005 0.000 1.266 45 H CA -0.128 55.923 56.048 0.004 0.000 1.279 45 H CB -0.011 29.754 29.762 0.005 0.000 1.954 45 H HN 1.811 nan 8.280 nan 0.000 0.530 46 V N 0.780 120.697 119.914 0.005 0.000 3.369 46 V HA 0.769 4.889 4.120 0.000 0.000 0.309 46 V C -1.684 174.415 176.094 0.008 0.000 1.069 46 V CA -2.159 60.144 62.300 0.006 0.000 1.042 46 V CB 0.291 32.117 31.823 0.005 0.000 1.192 46 V HN 0.794 nan 8.190 nan 0.000 0.447 47 P HA 0.340 nan 4.420 nan 0.000 0.243 47 P C -0.202 177.106 177.300 0.014 0.000 1.134 47 P CA 1.484 64.591 63.100 0.012 0.000 1.109 47 P CB -1.034 30.673 31.700 0.011 0.000 1.140 48 T N 0.154 114.718 114.554 0.017 0.000 2.971 48 T HA 0.618 4.968 4.350 0.000 0.000 0.304 48 T C -0.594 174.124 174.700 0.030 0.000 1.038 48 T CA -0.580 61.531 62.100 0.019 0.000 1.007 48 T CB 1.352 70.226 68.868 0.010 0.000 1.055 48 T HN 0.162 nan 8.240 nan 0.000 0.451 49 V N 1.199 121.139 119.914 0.042 0.000 2.398 49 V HA 0.919 5.039 4.120 0.000 0.000 0.282 49 V C 0.187 176.315 176.094 0.056 0.000 1.014 49 V CA -0.035 62.309 62.300 0.074 0.000 0.838 49 V CB 0.198 32.090 31.823 0.115 0.000 1.018 49 V HN 1.338 nan 8.190 nan 0.000 0.432 50 E N 2.716 122.918 120.200 0.004 0.000 4.068 50 E HA 0.608 4.958 4.350 0.000 0.000 0.355 50 E C 0.359 176.792 176.600 -0.279 0.000 1.511 50 E CA 0.496 56.842 56.400 -0.089 0.000 1.957 50 E CB 0.297 29.948 29.700 -0.081 0.000 1.345 50 E HN 1.017 nan 8.360 nan 0.000 0.796 51 Q N -0.536 119.028 119.800 -0.395 0.000 4.082 51 Q HA 0.273 4.613 4.340 0.000 0.000 0.180 51 Q C -1.304 174.428 176.000 -0.447 0.000 0.863 51 Q CA -0.149 55.205 55.803 -0.750 0.000 0.772 51 Q CB 0.059 28.444 28.738 -0.588 0.000 1.527 51 Q HN 0.593 nan 8.270 nan 0.000 0.441 52 L N 2.208 123.226 121.223 -0.343 0.000 2.615 52 L HA 0.141 4.481 4.340 0.000 0.000 0.271 52 L C 0.760 177.553 176.870 -0.128 0.000 1.183 52 L CA 0.368 55.109 54.840 -0.165 0.000 0.933 52 L CB -0.381 41.626 42.059 -0.087 0.000 1.199 52 L HN 0.384 nan 8.230 nan 0.000 0.487 53 L N 4.086 125.252 121.223 -0.095 0.000 2.421 53 L HA 0.748 5.088 4.340 0.000 0.000 0.263 53 L C -1.675 175.174 176.870 -0.035 0.000 1.122 53 L CA -1.394 53.410 54.840 -0.060 0.000 0.804 53 L CB -0.394 41.633 42.059 -0.053 0.000 1.150 53 L HN 0.550 nan 8.230 nan 0.000 0.457 54 P HA 0.534 nan 4.420 nan 0.000 0.263 54 P C 0.274 177.569 177.300 -0.009 0.000 1.247 54 P CA 0.934 64.029 63.100 -0.008 0.000 0.876 54 P CB -0.319 31.380 31.700 -0.002 0.000 0.928 55 G N 0.352 109.148 108.800 -0.008 0.000 2.749 55 G HA2 0.727 4.687 3.960 0.000 0.000 0.300 55 G HA3 0.727 4.687 3.960 0.000 0.000 0.300 55 G C -0.210 174.688 174.900 -0.003 0.000 1.352 55 G CA 0.176 45.272 45.100 -0.007 0.000 0.789 55 G HN 0.629 nan 8.290 nan 0.000 0.509 56 V N -0.985 118.927 119.914 -0.003 0.000 3.096 56 V HA 0.676 4.796 4.120 0.000 0.000 0.306 56 V C 1.379 177.472 176.094 -0.001 0.000 1.088 56 V CA 0.373 62.672 62.300 -0.001 0.000 1.129 56 V CB 0.210 32.033 31.823 -0.001 0.000 1.014 56 V HN 1.597 nan 8.190 nan 0.000 0.486 70 I N 0.794 121.371 120.570 0.012 0.000 2.577 70 I HA 0.846 5.016 4.170 0.000 0.000 0.305 70 I C 1.303 177.429 176.117 0.015 0.000 0.986 70 I CA -0.037 61.272 61.300 0.016 0.000 1.189 70 I CB 0.865 38.873 38.000 0.012 0.000 1.355 70 I HN 2.367 nan 8.210 nan 0.000 0.476 71 S N 1.574 117.286 115.700 0.021 0.000 2.428 71 S HA 0.471 4.941 4.470 0.000 0.000 0.230 71 S C 1.477 176.088 174.600 0.018 0.000 1.014 71 S CA 1.757 59.969 58.200 0.021 0.000 0.957 71 S CB -0.175 63.040 63.200 0.026 0.000 0.784 71 S HN 2.552 nan 8.310 nan 0.000 0.499 72 G N -1.755 107.056 108.800 0.018 0.000 2.563 72 G HA2 0.552 4.512 3.960 0.000 0.000 0.068 72 G HA3 0.552 4.512 3.960 0.000 0.000 0.068 72 G C 0.461 175.378 174.900 0.028 0.000 1.001 72 G CA 0.561 45.672 45.100 0.018 0.000 1.188 72 G HN 1.872 nan 8.290 nan 0.000 0.512 73 G N -1.233 107.614 108.800 0.080 0.000 2.582 73 G HA2 0.394 4.354 3.960 0.000 0.000 0.222 73 G HA3 0.394 4.354 3.960 0.000 0.000 0.222 73 G C -1.074 173.942 174.900 0.194 0.000 1.311 73 G CA 0.045 45.238 45.100 0.154 0.000 0.915 73 G HN 1.497 nan 8.290 nan 0.000 0.528 74 F N 0.633 120.577 119.950 -0.009 0.000 2.574 74 F HA 0.712 5.239 4.527 -0.000 0.000 0.313 74 F C 0.582 176.379 175.800 -0.006 0.000 1.130 74 F CA 0.166 58.162 58.000 -0.007 0.000 0.936 74 F CB 2.296 41.291 39.000 -0.008 0.000 1.219 74 F HN 1.068 nan 8.300 nan 0.000 0.445 75 A N 2.459 125.314 122.820 0.058 0.000 2.305 75 A HA 0.891 5.211 4.320 0.000 0.000 0.322 75 A C -0.281 177.351 177.584 0.080 0.000 1.187 75 A CA 0.289 52.355 52.037 0.049 0.000 0.825 75 A CB 0.524 19.519 19.000 -0.008 0.000 1.164 75 A HN 1.090 nan 8.150 nan 0.000 0.498 76 T N 0.767 115.364 114.554 0.071 0.000 3.509 76 T HA 0.640 4.990 4.350 0.000 0.000 0.330 76 T C -0.318 174.406 174.700 0.039 0.000 0.851 76 T CA 0.130 62.267 62.100 0.063 0.000 1.057 76 T CB -0.445 68.473 68.868 0.084 0.000 1.023 76 T HN 2.031 nan 8.240 nan 0.000 0.470 77 V N 1.645 121.575 119.914 0.027 0.000 2.637 77 V HA 0.802 4.922 4.120 0.000 0.000 0.296 77 V C 0.738 176.842 176.094 0.017 0.000 1.046 77 V CA 0.319 62.630 62.300 0.019 0.000 1.066 77 V CB -0.056 31.775 31.823 0.013 0.000 0.968 77 V HN 1.325 nan 8.190 nan 0.000 0.483 78 Q N 3.891 123.700 119.800 0.014 0.000 2.535 78 Q HA 0.501 4.841 4.340 0.000 0.000 0.228 78 Q C -0.330 175.676 176.000 0.010 0.000 1.062 78 Q CA -0.081 55.730 55.803 0.012 0.000 0.967 78 Q CB -1.476 27.268 28.738 0.010 0.000 1.273 78 Q HN 1.169 nan 8.270 nan 0.000 0.554 79 P HA -0.152 nan 4.420 nan 0.000 0.215 79 P C 0.971 178.275 177.300 0.006 0.000 1.157 79 P CA 2.421 65.525 63.100 0.007 0.000 0.874 79 P CB -0.594 31.110 31.700 0.006 0.000 0.790 80 D N -2.990 117.414 120.400 0.006 0.000 2.328 80 D HA 0.484 5.124 4.640 0.000 0.000 0.221 80 D C 0.624 176.927 176.300 0.005 0.000 1.072 80 D CA 1.291 55.294 54.000 0.005 0.000 0.850 80 D CB -0.857 39.945 40.800 0.004 0.000 0.922 80 D HN 0.812 nan 8.370 nan 0.000 0.516 81 S N -2.081 113.623 115.700 0.006 0.000 3.772 81 S HA 0.445 4.915 4.470 0.000 0.000 0.595 81 S C 0.240 174.844 174.600 0.006 0.000 0.670 81 S CA 1.116 59.320 58.200 0.006 0.000 1.415 81 S CB -2.351 60.853 63.200 0.005 0.000 0.866 81 S HN 1.865 nan 8.310 nan 0.000 0.842 82 Q N -0.625 119.180 119.800 0.008 0.000 2.484 82 Q HA 1.063 5.403 4.340 0.000 0.000 0.285 82 Q C 0.191 176.197 176.000 0.010 0.000 1.097 82 Q CA -0.183 55.624 55.803 0.008 0.000 0.802 82 Q CB 0.619 29.361 28.738 0.007 0.000 1.444 82 Q HN 2.434 nan 8.270 nan 0.000 0.429 83 L N -0.615 120.614 121.223 0.010 0.000 2.500 83 L HA 0.574 4.914 4.340 0.000 0.000 0.272 83 L C 0.824 177.702 176.870 0.014 0.000 1.149 83 L CA 0.393 55.240 54.840 0.011 0.000 0.897 83 L CB -1.164 40.901 42.059 0.010 0.000 1.178 83 L HN 1.815 nan 8.230 nan 0.000 0.473 84 C N 3.856 123.167 119.300 0.018 0.000 3.233 84 C HA 0.843 5.303 4.460 0.000 0.000 0.299 84 C C 0.182 175.192 174.990 0.033 0.000 1.060 84 C CA -0.093 58.939 59.018 0.023 0.000 1.382 84 C CB -0.107 27.646 27.740 0.022 0.000 1.828 84 C HN 1.981 nan 8.230 nan 0.000 0.530 85 V N 1.093 121.027 119.914 0.033 0.000 2.815 85 V HA 1.067 5.187 4.120 0.000 0.000 0.314 85 V C 0.124 176.246 176.094 0.046 0.000 1.064 85 V CA 0.062 62.388 62.300 0.044 0.000 0.952 85 V CB 1.823 33.664 31.823 0.031 0.000 1.020 85 V HN 1.609 nan 8.190 nan 0.000 0.439 86 T N 1.828 116.423 114.554 0.069 0.000 3.078 86 T HA 0.937 5.287 4.350 0.000 0.000 0.328 86 T C -0.416 174.327 174.700 0.071 0.000 0.987 86 T CA 0.108 62.242 62.100 0.056 0.000 1.049 86 T CB 0.569 69.465 68.868 0.046 0.000 1.011 86 T HN 2.241 nan 8.240 nan 0.000 0.463 87 A N 1.967 124.811 122.820 0.039 0.000 2.430 87 A HA 0.988 5.308 4.320 0.000 0.000 0.300 87 A C 1.671 179.255 177.584 -0.000 0.000 1.124 87 A CA 0.065 52.123 52.037 0.036 0.000 0.766 87 A CB -0.030 18.989 19.000 0.031 0.000 1.328 87 A HN 1.718 nan 8.150 nan 0.000 0.424 88 I N 0.129 120.697 120.570 -0.002 0.000 2.070 88 I HA 0.083 4.253 4.170 0.000 0.000 0.224 88 I C 0.877 176.953 176.117 -0.068 0.000 1.049 88 I CA 1.543 62.819 61.300 -0.040 0.000 1.334 88 I CB -1.263 36.729 38.000 -0.013 0.000 1.095 88 I HN 0.719 nan 8.210 nan 0.000 0.391 89 E N 1.374 121.573 120.200 -0.000 0.000 2.316 89 E HA 0.572 4.922 4.350 0.000 0.000 0.275 89 E C 0.206 176.856 176.600 0.084 0.000 1.029 89 E CA 0.418 56.863 56.400 0.076 0.000 0.871 89 E CB 1.175 30.941 29.700 0.109 0.000 1.022 89 E HN 0.781 nan 8.360 nan 0.000 0.418 98 Q N 0.327 120.128 119.800 0.002 0.000 2.294 98 Q HA 0.775 5.115 4.340 0.000 0.000 0.264 98 Q C 0.169 176.170 176.000 0.002 0.000 0.992 98 Q CA 0.264 56.068 55.803 0.002 0.000 0.747 98 Q CB 0.042 28.781 28.738 0.001 0.000 1.262 98 Q HN 2.018 nan 8.270 nan 0.000 0.452 99 E N 0.446 120.647 120.200 0.001 0.000 2.478 99 E HA -0.090 4.260 4.350 0.000 0.000 0.198 99 E C 1.680 178.281 176.600 0.001 0.000 1.046 99 E CA 1.587 57.988 56.400 0.001 0.000 0.870 99 E CB -0.973 28.728 29.700 0.001 0.000 0.818 99 E HN 1.131 nan 8.360 nan 0.000 0.527 100 N N -0.040 118.661 118.700 0.001 0.000 2.188 100 N HA 0.118 4.858 4.740 0.000 0.000 0.184 100 N C 2.177 177.688 175.510 0.002 0.000 1.018 100 N CA 2.691 55.742 53.050 0.001 0.000 0.858 100 N CB -0.585 37.903 38.487 0.001 0.000 0.989 100 N HN 1.015 nan 8.380 nan 0.000 0.426 101 I N -1.040 119.531 120.570 0.002 0.000 3.939 101 I HA 0.592 4.762 4.170 0.000 0.000 0.313 101 I C 2.583 178.702 176.117 0.003 0.000 1.274 101 I CA 1.379 62.680 61.300 0.002 0.000 1.301 101 I CB -1.214 36.788 38.000 0.003 0.000 1.105 101 I HN 0.739 nan 8.210 nan 0.000 0.427 102 K N 1.155 121.557 120.400 0.003 0.000 2.217 102 K HA -0.043 4.277 4.320 0.000 0.000 0.202 102 K C 1.889 178.490 176.600 0.002 0.000 1.051 102 K CA 1.790 58.079 56.287 0.003 0.000 0.952 102 K CB -1.956 30.546 32.500 0.003 0.000 0.736 102 K HN 0.983 nan 8.250 nan 0.000 0.453 103 N N 0.083 118.785 118.700 0.002 0.000 2.402 103 N HA 0.293 5.033 4.740 0.000 0.000 0.174 103 N C 2.372 177.883 175.510 0.002 0.000 1.027 103 N CA 1.282 54.333 53.050 0.002 0.000 0.891 103 N CB -0.641 37.846 38.487 0.001 0.000 1.016 103 N HN 0.587 nan 8.380 nan 0.000 0.439 104 L N 0.000 121.224 121.223 0.002 0.000 2.217 104 L HA 0.539 4.879 4.340 0.000 0.000 0.211 104 L C 3.099 179.971 176.870 0.002 0.000 1.107 104 L CA 2.132 56.973 54.840 0.002 0.000 0.783 104 L CB -1.726 40.334 42.059 0.002 0.000 0.919 104 L HN 0.783 nan 8.230 nan 0.000 0.442 105 L N -2.006 119.219 121.223 0.003 0.000 2.298 105 L HA 0.614 4.954 4.340 0.000 0.000 0.209 105 L C 2.897 179.769 176.870 0.003 0.000 1.084 105 L CA 1.788 56.630 54.840 0.003 0.000 0.816 105 L CB -1.680 40.381 42.059 0.004 0.000 0.967 105 L HN 0.715 nan 8.230 nan 0.000 0.460 106 A N 0.249 123.071 122.820 0.003 0.000 2.076 106 A HA 0.009 4.329 4.320 0.000 0.000 0.220 106 A C 2.288 179.874 177.584 0.002 0.000 1.160 106 A CA 2.029 54.068 52.037 0.002 0.000 0.653 106 A CB -0.815 18.186 19.000 0.002 0.000 0.801 106 A HN 1.027 nan 8.150 nan 0.000 0.455 107 E N -0.625 119.576 120.200 0.002 0.000 2.347 107 E HA 0.277 4.628 4.350 0.000 0.000 0.196 107 E C 1.714 178.315 176.600 0.002 0.000 1.008 107 E CA 1.072 57.473 56.400 0.002 0.000 0.852 107 E CB -0.826 28.875 29.700 0.002 0.000 0.783 107 E HN 0.985 nan 8.360 nan 0.000 0.505 108 A N -0.061 122.761 122.820 0.002 0.000 2.291 108 A HA 0.492 4.812 4.320 0.000 0.000 0.220 108 A C 1.636 179.222 177.584 0.002 0.000 1.262 108 A CA 0.907 52.946 52.037 0.002 0.000 0.867 108 A CB -1.222 17.780 19.000 0.003 0.000 0.888 108 A HN 0.608 nan 8.150 nan 0.000 0.487 127 V N 0.611 120.528 119.914 0.005 0.000 2.521 127 V HA 0.728 4.848 4.120 0.000 0.000 0.286 127 V C 0.906 177.003 176.094 0.004 0.000 1.034 127 V CA 0.967 63.270 62.300 0.005 0.000 1.045 127 V CB 0.515 32.342 31.823 0.006 0.000 0.974 127 V HN 1.627 nan 8.190 nan 0.000 0.480 128 E N 3.821 124.022 120.200 0.003 0.000 2.359 128 E HA 0.442 4.792 4.350 0.000 0.000 0.187 128 E C 1.301 177.903 176.600 0.002 0.000 1.081 128 E CA 0.785 57.187 56.400 0.002 0.000 0.929 128 E CB -0.323 29.377 29.700 0.001 0.000 1.086 128 E HN 1.912 nan 8.360 nan 0.000 0.462 129 V N -0.652 119.264 119.914 0.003 0.000 3.241 129 V HA 0.161 4.281 4.120 0.000 0.000 0.269 129 V C 2.739 178.835 176.094 0.004 0.000 1.151 129 V CA 2.194 64.497 62.300 0.004 0.000 1.158 129 V CB -0.822 31.004 31.823 0.006 0.000 0.764 129 V HN 0.704 nan 8.190 nan 0.000 0.508 130 L N -0.637 120.588 121.223 0.003 0.000 2.072 130 L HA 0.156 4.496 4.340 0.000 0.000 0.205 130 L C 2.611 179.482 176.870 0.002 0.000 1.079 130 L CA 2.829 57.671 54.840 0.003 0.000 0.752 130 L CB -1.750 40.310 42.059 0.002 0.000 0.906 130 L HN 0.705 nan 8.230 nan 0.000 0.436 131 E N 0.490 120.691 120.200 0.001 0.000 2.150 131 E HA -0.171 4.179 4.350 0.000 0.000 0.193 131 E C 2.030 178.629 176.600 -0.001 0.000 0.985 131 E CA 1.999 58.398 56.400 -0.000 0.000 0.814 131 E CB -1.753 27.946 29.700 -0.001 0.000 0.752 131 E HN 0.981 nan 8.360 nan 0.000 0.466 132 N N -0.067 118.632 118.700 -0.001 0.000 2.250 132 N HA 0.214 4.954 4.740 0.000 0.000 0.181 132 N C 2.445 177.955 175.510 -0.001 0.000 1.017 132 N CA 2.290 55.338 53.050 -0.002 0.000 0.866 132 N CB -0.911 37.575 38.487 -0.003 0.000 0.985 132 N HN 0.884 nan 8.380 nan 0.000 0.429 133 L N 0.822 122.046 121.223 0.001 0.000 2.072 133 L HA -0.046 4.294 4.340 0.000 0.000 0.205 133 L C 2.684 179.556 176.870 0.002 0.000 1.079 133 L CA 2.413 57.254 54.840 0.002 0.000 0.752 133 L CB -1.784 40.278 42.059 0.004 0.000 0.906 133 L HN 0.846 nan 8.230 nan 0.000 0.436 134 Q N -0.036 119.764 119.800 0.001 0.000 2.124 134 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 134 Q C 2.316 178.316 176.000 0.000 0.000 0.977 134 Q CA 2.319 58.123 55.803 0.001 0.000 0.850 134 Q CB -0.671 28.067 28.738 0.001 0.000 0.901 134 Q HN 0.644 nan 8.270 nan 0.000 0.429 135 S N 1.423 117.123 115.700 -0.001 0.000 2.383 135 S HA 0.032 4.502 4.470 0.000 0.000 0.227 135 S C 2.359 176.958 174.600 -0.001 0.000 1.026 135 S CA 1.549 59.748 58.200 -0.001 0.000 0.981 135 S CB -1.151 62.047 63.200 -0.002 0.000 0.818 135 S HN 0.468 nan 8.310 nan 0.000 0.472 136 V N 1.639 121.553 119.914 -0.001 0.000 2.392 136 V HA 0.277 4.397 4.120 0.000 0.000 0.249 136 V C 2.086 178.180 176.094 0.000 0.000 1.059 136 V CA 1.946 64.246 62.300 -0.000 0.000 1.051 136 V CB -1.882 29.942 31.823 0.001 0.000 0.658 136 V HN 0.844 nan 8.190 nan 0.000 0.455 137 L N 0.000 121.223 121.223 0.001 0.000 2.949 137 L HA 0.000 4.340 4.340 0.000 0.000 0.249 137 L CA 0.000 54.840 54.840 0.001 0.000 0.813 137 L CB 0.000 42.060 42.059 0.001 0.000 0.961 137 L HN 0.000 nan 8.230 nan 0.000 0.502