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 3nct_1_A DATA FIRST_RESID 7 DATA SEQUENCE LNVLQTXNAQ EYEDIRAAGS DERRELTHAV XRELDAPDNW TXNGEYGSEF DATA SEQUENCE GGFFPVQVRF TPAHERFHLA LCSPGDVSQV WVLVLVNAGG EPFAVVQVQR DATA SEQUENCE RFASEAVSHS LALAASLDTQ GYSVNDIIHI LXAEGGQ 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.958 176.870 0.147 0.000 1.165 7 L CA 0.000 54.931 54.840 0.152 0.000 0.813 7 L CB 0.000 42.123 42.059 0.106 0.000 0.961 8 N N 0.155 118.914 118.700 0.098 0.000 2.142 8 N HA -0.112 4.628 4.740 0.000 0.000 0.186 8 N C 1.541 177.109 175.510 0.096 0.000 1.023 8 N CA 1.867 54.970 53.050 0.088 0.000 0.852 8 N CB 0.288 38.810 38.487 0.058 0.000 0.998 8 N HN 0.273 nan 8.380 nan 0.000 0.424 9 V N 1.912 121.874 119.914 0.080 0.000 2.332 9 V HA -0.228 3.892 4.120 0.000 0.000 0.248 9 V C 2.434 178.581 176.094 0.089 0.000 1.055 9 V CA 1.082 63.420 62.300 0.063 0.000 1.038 9 V CB -0.443 31.399 31.823 0.032 0.000 0.651 9 V HN 0.313 nan 8.190 nan 0.000 0.450 10 L N -0.269 121.037 121.223 0.138 0.000 2.042 10 L HA -0.224 4.116 4.340 0.000 0.000 0.210 10 L C 2.515 179.610 176.870 0.375 0.000 1.076 10 L CA 1.896 56.878 54.840 0.236 0.000 0.749 10 L CB -1.527 40.675 42.059 0.238 0.000 0.893 10 L HN 0.467 nan 8.230 nan 0.000 0.432 11 Q N -1.639 118.346 119.800 0.309 0.000 2.230 11 Q HA -0.070 4.270 4.340 0.000 0.000 0.202 11 Q C 0.934 177.078 176.000 0.239 0.000 0.963 11 Q CA 0.708 56.685 55.803 0.290 0.000 0.866 11 Q CB -0.023 28.825 28.738 0.183 0.000 0.931 11 Q HN 0.404 nan 8.270 nan 0.000 0.452 15 A N -0.322 122.597 122.820 0.164 0.000 1.892 15 A HA -0.273 4.047 4.320 0.000 0.000 0.218 15 A C 1.899 179.566 177.584 0.138 0.000 1.188 15 A CA 2.683 54.795 52.037 0.125 0.000 0.631 15 A CB -1.040 17.985 19.000 0.042 0.000 0.822 15 A HN 0.740 nan 8.150 nan 0.000 0.447 16 Q N -0.349 119.506 119.800 0.091 0.000 2.170 16 Q HA -0.140 4.200 4.340 0.000 0.000 0.203 16 Q C 1.924 177.954 176.000 0.050 0.000 0.976 16 Q CA 2.022 57.861 55.803 0.060 0.000 0.858 16 Q CB -0.315 28.446 28.738 0.038 0.000 0.907 16 Q HN 0.772 nan 8.270 nan 0.000 0.433 17 E N -1.420 118.804 120.200 0.039 0.000 2.106 17 E HA -0.186 4.164 4.350 0.000 0.000 0.192 17 E C 1.483 178.034 176.600 -0.081 0.000 0.984 17 E CA 0.814 57.191 56.400 -0.038 0.000 0.806 17 E CB -0.086 29.560 29.700 -0.089 0.000 0.750 17 E HN 0.472 nan 8.360 nan 0.000 0.458 18 Y N 1.242 121.532 120.300 -0.017 0.000 2.128 18 Y HA -0.225 4.325 4.550 -0.000 0.000 0.284 18 Y C 2.466 178.347 175.900 -0.031 0.000 1.154 18 Y CA 1.409 59.488 58.100 -0.036 0.000 1.149 18 Y CB -0.027 38.380 38.460 -0.089 0.000 0.976 18 Y HN 0.042 nan 8.280 nan 0.000 0.505 19 E N -0.082 120.193 120.200 0.125 0.000 2.106 19 E HA -0.165 4.185 4.350 0.000 0.000 0.192 19 E C 1.651 178.264 176.600 0.022 0.000 0.984 19 E CA 1.204 57.639 56.400 0.058 0.000 0.806 19 E CB -0.300 29.425 29.700 0.042 0.000 0.750 19 E HN 0.523 nan 8.360 nan 0.000 0.458 20 D N 0.640 121.046 120.400 0.010 0.000 2.144 20 D HA -0.096 4.544 4.640 0.000 0.000 0.199 20 D C 2.075 178.363 176.300 -0.020 0.000 0.984 20 D CA 0.634 54.629 54.000 -0.009 0.000 0.834 20 D CB -0.185 40.605 40.800 -0.016 0.000 0.955 20 D HN 0.210 nan 8.370 nan 0.000 0.465 21 I N 0.681 121.234 120.570 -0.028 0.000 2.202 21 I HA -0.231 3.939 4.170 0.000 0.000 0.242 21 I C 2.529 178.634 176.117 -0.021 0.000 1.091 21 I CA 0.870 62.150 61.300 -0.034 0.000 1.368 21 I CB -0.177 37.788 38.000 -0.059 0.000 1.058 21 I HN -0.027 nan 8.210 nan 0.000 0.410 22 R N 2.048 122.546 120.500 -0.004 0.000 2.096 22 R HA -0.137 4.203 4.340 0.000 0.000 0.235 22 R C 2.219 178.500 176.300 -0.032 0.000 1.127 22 R CA 1.762 57.853 56.100 -0.015 0.000 0.968 22 R CB -0.592 29.707 30.300 -0.002 0.000 0.861 22 R HN 0.261 nan 8.270 nan 0.000 0.440 23 A N 0.944 123.749 122.820 -0.025 0.000 1.969 23 A HA 0.060 4.380 4.320 0.000 0.000 0.218 23 A C 2.484 180.049 177.584 -0.033 0.000 1.169 23 A CA 1.328 53.347 52.037 -0.030 0.000 0.635 23 A CB -0.783 18.204 19.000 -0.022 0.000 0.810 23 A HN 0.586 nan 8.150 nan 0.000 0.445 24 A N -1.272 121.530 122.820 -0.030 0.000 1.972 24 A HA 0.397 4.717 4.320 0.000 0.000 0.219 24 A C 1.386 178.950 177.584 -0.034 0.000 1.169 24 A CA 1.844 53.864 52.037 -0.029 0.000 0.635 24 A CB -0.678 18.306 19.000 -0.026 0.000 0.810 24 A HN 1.875 nan 8.150 nan 0.000 0.446 25 G N -3.168 105.606 108.800 -0.042 0.000 2.352 25 G HA2 0.290 4.250 3.960 0.000 0.000 0.302 25 G HA3 0.290 4.250 3.960 0.000 0.000 0.302 25 G C 0.422 175.282 174.900 -0.067 0.000 1.370 25 G CA 0.453 45.522 45.100 -0.053 0.000 0.918 25 G HN 0.389 nan 8.290 nan 0.000 0.610 26 S N -1.029 114.616 115.700 -0.091 0.000 2.368 26 S HA -0.082 4.388 4.470 0.000 0.000 0.224 26 S C 1.826 176.395 174.600 -0.051 0.000 1.029 26 S CA 2.388 60.505 58.200 -0.138 0.000 0.988 26 S CB -0.313 62.755 63.200 -0.219 0.000 0.838 26 S HN 0.532 nan 8.310 nan 0.000 0.462 27 D N 1.020 121.413 120.400 -0.011 0.000 2.097 27 D HA -0.080 4.560 4.640 0.000 0.000 0.195 27 D C 2.030 178.329 176.300 -0.001 0.000 0.989 27 D CA 1.307 55.320 54.000 0.021 0.000 0.827 27 D CB -0.510 40.301 40.800 0.019 0.000 0.966 27 D HN 0.459 nan 8.370 nan 0.000 0.456 28 E N 0.348 120.539 120.200 -0.015 0.000 2.077 28 E HA -0.121 4.229 4.350 0.000 0.000 0.193 28 E C 2.078 178.663 176.600 -0.025 0.000 0.989 28 E CA 0.695 57.084 56.400 -0.020 0.000 0.800 28 E CB -0.051 29.634 29.700 -0.023 0.000 0.746 28 E HN 0.135 nan 8.360 nan 0.000 0.452 29 R N 0.559 121.041 120.500 -0.031 0.000 2.073 29 R HA -0.101 4.239 4.340 0.000 0.000 0.234 29 R C 2.416 178.694 176.300 -0.036 0.000 1.134 29 R CA 1.436 57.521 56.100 -0.026 0.000 0.952 29 R CB -0.088 30.187 30.300 -0.042 0.000 0.850 29 R HN 0.061 nan 8.270 nan 0.000 0.433 30 R N 0.494 120.966 120.500 -0.046 0.000 2.096 30 R HA -0.166 4.174 4.340 0.000 0.000 0.240 30 R C 1.721 177.845 176.300 -0.294 0.000 1.139 30 R CA 1.879 57.887 56.100 -0.154 0.000 0.952 30 R CB -0.109 30.164 30.300 -0.045 0.000 0.854 30 R HN 0.220 nan 8.270 nan 0.000 0.436 31 E N 0.760 120.886 120.200 -0.123 0.000 2.110 31 E HA -0.199 4.151 4.350 0.000 0.000 0.193 31 E C 1.982 178.582 176.600 -0.001 0.000 0.988 31 E CA 0.839 57.214 56.400 -0.042 0.000 0.804 31 E CB -0.363 29.341 29.700 0.006 0.000 0.745 31 E HN 0.288 nan 8.360 nan 0.000 0.458 32 L N 1.141 122.360 121.223 -0.006 0.000 2.056 32 L HA -0.119 4.221 4.340 0.000 0.000 0.207 32 L C 2.162 179.076 176.870 0.073 0.000 1.078 32 L CA 1.842 56.701 54.840 0.032 0.000 0.749 32 L CB -0.856 41.218 42.059 0.024 0.000 0.901 32 L HN 0.013 nan 8.230 nan 0.000 0.433 33 T N -1.306 113.273 114.554 0.041 0.000 2.708 33 T HA -0.223 4.127 4.350 0.000 0.000 0.266 33 T C 1.689 176.483 174.700 0.157 0.000 1.037 33 T CA 1.980 64.130 62.100 0.084 0.000 1.146 33 T CB -0.575 68.313 68.868 0.032 0.000 0.865 33 T HN 0.590 nan 8.240 nan 0.000 0.435 34 H N 0.523 119.638 119.070 0.076 0.000 2.387 34 H HA 0.078 4.635 4.556 0.000 0.000 0.299 34 H C 2.582 177.952 175.328 0.070 0.000 1.090 34 H CA 0.654 56.740 56.048 0.065 0.000 1.332 34 H CB -0.058 29.732 29.762 0.046 0.000 1.386 34 H HN 0.374 nan 8.280 nan 0.000 0.516 35 A N 1.261 124.191 122.820 0.184 0.000 1.898 35 A HA -0.057 4.263 4.320 0.000 0.000 0.216 35 A C 1.607 179.266 177.584 0.123 0.000 1.181 35 A CA 0.590 52.704 52.037 0.130 0.000 0.620 35 A CB -0.600 18.456 19.000 0.093 0.000 0.819 35 A HN 0.087 nan 8.150 nan 0.000 0.442 39 E N 1.090 121.389 120.200 0.165 0.000 2.435 39 E HA 0.103 4.453 4.350 0.000 0.000 0.195 39 E C 0.217 176.885 176.600 0.112 0.000 1.029 39 E CA 0.476 56.969 56.400 0.156 0.000 0.865 39 E CB 0.532 30.394 29.700 0.270 0.000 0.833 39 E HN 0.361 nan 8.360 nan 0.000 0.510 40 L N 1.365 122.677 121.223 0.148 0.000 2.334 40 L HA 0.342 4.682 4.340 0.000 0.000 0.272 40 L C -0.064 176.848 176.870 0.071 0.000 1.020 40 L CA -0.765 54.143 54.840 0.113 0.000 0.812 40 L CB 1.245 43.452 42.059 0.246 0.000 1.264 40 L HN -0.259 nan 8.230 nan 0.000 0.439 41 D N 1.651 122.046 120.400 -0.009 0.000 2.408 41 D HA 0.447 5.087 4.640 0.000 0.000 0.243 41 D C -0.409 175.858 176.300 -0.055 0.000 1.075 41 D CA -0.227 53.755 54.000 -0.031 0.000 0.832 41 D CB 2.234 42.978 40.800 -0.092 0.000 1.162 41 D HN 0.541 nan 8.370 nan 0.000 0.515 42 A N 3.551 126.393 122.820 0.037 0.000 2.401 42 A HA 0.539 4.859 4.320 0.000 0.000 0.259 42 A C -2.127 175.402 177.584 -0.091 0.000 1.103 42 A CA -0.906 51.164 52.037 0.056 0.000 0.789 42 A CB -0.013 19.116 19.000 0.215 0.000 1.035 42 A HN 0.288 nan 8.150 nan 0.000 0.491 43 P HA 0.180 nan 4.420 nan 0.000 0.271 43 P C -0.697 176.519 177.300 -0.140 0.000 1.233 43 P CA -0.293 62.580 63.100 -0.378 0.000 0.789 43 P CB 0.326 31.489 31.700 -0.894 0.000 0.951 44 D N 1.614 121.967 120.400 -0.079 0.000 2.488 44 D HA -0.013 4.627 4.640 0.000 0.000 0.238 44 D C 0.679 177.074 176.300 0.160 0.000 1.138 44 D CA 0.764 54.783 54.000 0.033 0.000 0.873 44 D CB -0.372 40.438 40.800 0.018 0.000 1.183 44 D HN 0.333 nan 8.370 nan 0.000 0.458 45 N N 0.396 119.199 118.700 0.171 0.000 2.782 45 N HA -0.205 4.535 4.740 0.000 0.000 0.251 45 N C -1.096 174.591 175.510 0.295 0.000 1.101 45 N CA 0.721 53.888 53.050 0.194 0.000 0.764 45 N CB -1.215 37.372 38.487 0.166 0.000 1.122 45 N HN 0.439 nan 8.380 nan 0.000 0.561 46 W N 0.575 121.858 121.300 -0.029 0.000 2.781 46 W HA 0.544 5.204 4.660 -0.000 0.000 0.345 46 W C 0.877 177.401 176.519 0.008 0.000 1.085 46 W CA -0.249 57.079 57.345 -0.029 0.000 1.198 46 W CB 0.690 30.154 29.460 0.006 0.000 1.423 46 W HN -0.005 nan 8.180 nan 0.000 0.532 50 G N 0.846 109.750 108.800 0.173 0.000 2.410 50 G HA2 0.419 4.379 3.960 0.000 0.000 0.330 50 G HA3 0.419 4.379 3.960 0.000 0.000 0.330 50 G C -0.767 174.149 174.900 0.027 0.000 1.142 50 G CA -0.450 44.757 45.100 0.179 0.000 0.902 50 G HN 0.593 nan 8.290 nan 0.000 0.491 51 E N 0.457 120.643 120.200 -0.024 0.000 2.290 51 E HA 0.084 4.434 4.350 0.000 0.000 0.277 51 E C -0.267 176.277 176.600 -0.094 0.000 1.035 51 E CA -0.453 55.745 56.400 -0.337 0.000 0.873 51 E CB 0.548 30.148 29.700 -0.167 0.000 1.029 51 E HN 0.541 nan 8.360 nan 0.000 0.419 52 Y N 4.420 124.562 120.300 -0.263 0.000 2.479 52 Y HA 0.306 4.856 4.550 0.000 0.000 0.283 52 Y C 0.782 176.594 175.900 -0.147 0.000 1.109 52 Y CA 1.154 59.154 58.100 -0.167 0.000 1.239 52 Y CB 0.524 38.899 38.460 -0.142 0.000 1.108 52 Y HN 0.538 nan 8.280 nan 0.000 0.548 53 G N -1.121 107.549 108.800 -0.216 0.000 3.054 53 G HA2 0.216 4.176 3.960 0.000 0.000 0.201 53 G HA3 0.216 4.176 3.960 0.000 0.000 0.201 53 G C 0.014 174.797 174.900 -0.196 0.000 1.694 53 G CA 0.174 45.115 45.100 -0.266 0.000 0.742 53 G HN 0.210 nan 8.290 nan 0.000 0.790 54 S N 0.354 115.951 115.700 -0.171 0.000 2.754 54 S HA 0.152 4.622 4.470 0.000 0.000 0.247 54 S C 1.270 175.803 174.600 -0.112 0.000 1.031 54 S CA 0.659 58.767 58.200 -0.155 0.000 1.014 54 S CB 0.635 63.737 63.200 -0.163 0.000 0.918 54 S HN 0.580 nan 8.310 nan 0.000 0.519 55 E N 1.170 121.289 120.200 -0.136 0.000 2.338 55 E HA -0.088 4.262 4.350 0.000 0.000 0.197 55 E C 0.059 176.758 176.600 0.165 0.000 1.007 55 E CA 0.768 57.132 56.400 -0.061 0.000 0.849 55 E CB -0.465 29.156 29.700 -0.132 0.000 0.774 55 E HN 0.589 nan 8.360 nan 0.000 0.506 56 F N 0.311 120.269 119.950 0.014 0.000 2.639 56 F HA 0.483 5.010 4.527 -0.000 0.000 0.300 56 F C 1.678 177.520 175.800 0.069 0.000 1.109 56 F CA -0.311 57.728 58.000 0.066 0.000 1.335 56 F CB 0.580 39.648 39.000 0.113 0.000 1.014 56 F HN 0.234 nan 8.300 nan 0.000 0.537 57 G N -0.191 108.654 108.800 0.075 0.000 2.254 57 G HA2 -0.143 3.817 3.960 0.000 0.000 0.225 57 G HA3 -0.143 3.817 3.960 0.000 0.000 0.225 57 G C 1.324 175.839 174.900 -0.641 0.000 1.003 57 G CA 0.065 45.001 45.100 -0.273 0.000 0.622 57 G HN 1.076 nan 8.290 nan 0.000 0.507 58 G N -0.573 108.042 108.800 -0.310 0.000 2.155 58 G HA2 -0.240 3.720 3.960 0.000 0.000 0.257 58 G HA3 -0.240 3.720 3.960 0.000 0.000 0.257 58 G C 0.921 175.607 174.900 -0.358 0.000 0.983 58 G CA 0.979 45.906 45.100 -0.289 0.000 0.676 58 G HN 1.119 nan 8.290 nan 0.000 0.528 59 F N -0.508 119.275 119.950 -0.277 0.000 2.234 59 F HA 0.325 4.851 4.527 -0.000 0.000 0.299 59 F C 1.292 176.639 175.800 -0.755 0.000 1.087 59 F CA 0.791 58.392 58.000 -0.666 0.000 1.340 59 F CB -0.139 38.147 39.000 -1.190 0.000 1.031 59 F HN 0.175 nan 8.300 nan 0.000 0.500 60 F N -0.989 119.061 119.950 0.166 0.000 2.520 60 F HA 0.400 4.927 4.527 -0.000 0.000 0.322 60 F C -1.645 174.162 175.800 0.012 0.000 1.103 60 F CA -2.965 55.069 58.000 0.057 0.000 0.926 60 F CB 0.612 39.636 39.000 0.041 0.000 1.154 60 F HN -0.366 nan 8.300 nan 0.000 0.453 61 P HA -0.127 nan 4.420 nan 0.000 0.216 61 P C -0.190 177.182 177.300 0.120 0.000 1.150 61 P CA 1.308 64.468 63.100 0.101 0.000 0.843 61 P CB 0.247 32.023 31.700 0.128 0.000 0.787 62 V N -0.313 119.665 119.914 0.106 0.000 2.540 62 V HA 0.394 4.514 4.120 0.000 0.000 0.302 62 V C -0.333 175.875 176.094 0.190 0.000 1.035 62 V CA -0.544 61.844 62.300 0.146 0.000 0.873 62 V CB 1.900 33.836 31.823 0.189 0.000 0.992 62 V HN -0.088 nan 8.190 nan 0.000 0.428 63 Q N 3.349 123.302 119.800 0.255 0.000 2.275 63 Q HA 0.650 4.990 4.340 0.000 0.000 0.266 63 Q C -2.061 174.121 176.000 0.304 0.000 1.002 63 Q CA -0.366 55.626 55.803 0.314 0.000 0.761 63 Q CB 2.380 31.402 28.738 0.473 0.000 1.255 63 Q HN 0.600 nan 8.270 nan 0.000 0.446 64 V N 4.283 124.319 119.914 0.204 0.000 2.417 64 V HA 0.557 4.677 4.120 0.000 0.000 0.291 64 V C -0.251 175.675 176.094 -0.280 0.000 1.024 64 V CA -0.697 61.598 62.300 -0.008 0.000 0.861 64 V CB 1.706 33.485 31.823 -0.074 0.000 0.985 64 V HN 0.711 nan 8.190 nan 0.000 0.436 65 R N 3.666 123.959 120.500 -0.346 0.000 2.407 65 R HA 0.678 5.018 4.340 0.000 0.000 0.303 65 R C -1.542 174.430 176.300 -0.546 0.000 0.981 65 R CA -0.353 55.517 56.100 -0.383 0.000 0.905 65 R CB 1.654 31.673 30.300 -0.468 0.000 1.099 65 R HN 0.579 nan 8.270 nan 0.000 0.459 66 F N 0.359 120.424 119.950 0.192 0.000 2.493 66 F HA 0.394 4.921 4.527 -0.000 0.000 0.329 66 F C 0.006 175.913 175.800 0.178 0.000 1.126 66 F CA -0.763 57.407 58.000 0.283 0.000 0.937 66 F CB 2.340 41.593 39.000 0.422 0.000 1.146 66 F HN 0.244 nan 8.300 nan 0.000 0.442 67 T N 4.143 118.756 114.554 0.098 0.000 2.928 67 T HA 0.392 4.742 4.350 0.000 0.000 0.296 67 T C -2.881 171.317 174.700 -0.837 0.000 1.000 67 T CA -1.573 60.294 62.100 -0.389 0.000 0.989 67 T CB 2.191 70.900 68.868 -0.265 0.000 1.005 67 T HN 0.177 nan 8.240 nan 0.000 0.442 68 P HA 0.257 nan 4.420 nan 0.000 0.272 68 P C 0.600 177.326 177.300 -0.956 0.000 1.223 68 P CA -0.368 61.685 63.100 -1.744 0.000 0.784 68 P CB 0.739 31.158 31.700 -2.135 0.000 0.923 69 A N 2.486 124.940 122.820 -0.610 0.000 2.019 69 A HA -0.221 4.099 4.320 0.000 0.000 0.219 69 A C 1.792 179.218 177.584 -0.263 0.000 1.164 69 A CA 1.960 53.808 52.037 -0.315 0.000 0.644 69 A CB -1.751 17.163 19.000 -0.143 0.000 0.805 69 A HN 0.788 nan 8.150 nan 0.000 0.449 70 H N -1.950 116.998 119.070 -0.204 0.000 2.524 70 H HA 0.217 4.773 4.556 0.000 0.000 0.282 70 H C 0.495 175.722 175.328 -0.168 0.000 1.016 70 H CA 0.810 56.769 56.048 -0.148 0.000 1.270 70 H CB -0.664 29.035 29.762 -0.104 0.000 1.394 70 H HN 0.584 nan 8.280 nan 0.000 0.568 71 E N -0.324 119.724 120.200 -0.254 0.000 2.722 71 E HA -0.287 4.063 4.350 0.000 0.000 0.265 71 E C 0.901 177.506 176.600 0.009 0.000 1.081 71 E CA 0.593 56.891 56.400 -0.170 0.000 0.781 71 E CB -0.848 28.787 29.700 -0.107 0.000 1.372 71 E HN 0.643 nan 8.360 nan 0.000 0.423 72 R N -0.430 120.186 120.500 0.194 0.000 2.189 72 R HA 0.022 4.362 4.340 0.000 0.000 0.218 72 R C 0.905 177.385 176.300 0.301 0.000 1.074 72 R CA 1.555 57.790 56.100 0.225 0.000 0.991 72 R CB 0.001 30.437 30.300 0.226 0.000 0.883 72 R HN 0.301 nan 8.270 nan 0.000 0.457 73 F N -1.815 118.195 119.950 0.101 0.000 2.779 73 F HA 0.434 4.960 4.527 -0.000 0.000 0.316 73 F C -0.796 175.034 175.800 0.050 0.000 1.164 73 F CA -1.510 56.528 58.000 0.064 0.000 0.924 73 F CB 1.061 40.087 39.000 0.044 0.000 1.348 73 F HN -0.120 nan 8.300 nan 0.000 0.467 74 H N -0.079 119.098 119.070 0.179 0.000 2.990 74 H HA 0.772 5.328 4.556 -0.000 0.000 0.343 74 H C -2.328 173.172 175.328 0.286 0.000 1.270 74 H CA -1.191 54.894 56.048 0.061 0.000 1.118 74 H CB 1.863 31.592 29.762 -0.055 0.000 1.861 74 H HN 0.758 nan 8.280 nan 0.000 0.544 75 L N 1.012 122.474 121.223 0.398 0.000 2.334 75 L HA 0.730 5.070 4.340 0.000 0.000 0.273 75 L C -0.126 177.028 176.870 0.473 0.000 1.013 75 L CA -0.625 54.438 54.840 0.371 0.000 0.816 75 L CB 1.950 44.270 42.059 0.436 0.000 1.278 75 L HN 0.904 nan 8.230 nan 0.000 0.431 76 A N 2.419 125.444 122.820 0.341 0.000 2.359 76 A HA 0.736 5.056 4.320 0.000 0.000 0.303 76 A C -1.490 176.267 177.584 0.289 0.000 1.066 76 A CA -0.483 51.737 52.037 0.305 0.000 0.730 76 A CB 1.285 20.430 19.000 0.242 0.000 1.211 76 A HN 0.561 nan 8.150 nan 0.000 0.439 77 L N 2.788 124.240 121.223 0.381 0.000 2.265 77 L HA 0.643 4.983 4.340 0.000 0.000 0.288 77 L C -0.758 176.243 176.870 0.218 0.000 1.058 77 L CA -0.040 55.021 54.840 0.369 0.000 0.809 77 L CB 0.551 42.952 42.059 0.570 0.000 1.179 77 L HN 0.667 nan 8.230 nan 0.000 0.429 78 C N 3.462 122.763 119.300 0.001 0.000 2.345 78 C HA 0.715 5.175 4.460 0.000 0.000 0.323 78 C C 0.521 175.227 174.990 -0.473 0.000 1.276 78 C CA -0.860 57.867 59.018 -0.485 0.000 1.543 78 C CB 0.692 27.534 27.740 -1.496 0.000 2.211 78 C HN 0.916 nan 8.230 nan 0.000 0.493 79 S N 3.221 118.541 115.700 -0.633 0.000 2.632 79 S HA 0.589 5.059 4.470 0.000 0.000 0.267 79 S C -2.784 171.220 174.600 -0.994 0.000 1.276 79 S CA -0.824 56.485 58.200 -1.485 0.000 0.998 79 S CB 0.324 62.639 63.200 -1.476 0.000 0.953 79 S HN 0.530 nan 8.310 nan 0.000 0.547 80 P HA 0.504 nan 4.420 nan 0.000 0.270 80 P C 0.497 177.590 177.300 -0.344 0.000 1.223 80 P CA 0.278 63.014 63.100 -0.607 0.000 0.785 80 P CB 0.394 31.760 31.700 -0.557 0.000 0.923 81 G N 0.528 109.269 108.800 -0.100 0.000 2.441 81 G HA2 0.012 3.972 3.960 0.000 0.000 0.225 81 G HA3 0.012 3.972 3.960 0.000 0.000 0.225 81 G C -0.159 174.755 174.900 0.023 0.000 1.200 81 G CA -0.321 44.781 45.100 0.003 0.000 0.947 81 G HN 0.291 nan 8.290 nan 0.000 0.484 82 D N -0.308 120.109 120.400 0.028 0.000 2.117 82 D HA -0.053 4.587 4.640 0.000 0.000 0.197 82 D C 2.677 178.994 176.300 0.029 0.000 0.987 82 D CA 1.536 55.549 54.000 0.022 0.000 0.829 82 D CB -0.100 40.706 40.800 0.010 0.000 0.961 82 D HN 0.123 nan 8.370 nan 0.000 0.460 83 V N -0.453 119.486 119.914 0.043 0.000 2.453 83 V HA -0.039 4.081 4.120 0.000 0.000 0.247 83 V C 1.155 177.308 176.094 0.097 0.000 1.048 83 V CA 0.834 63.169 62.300 0.057 0.000 1.049 83 V CB 0.059 31.890 31.823 0.012 0.000 0.672 83 V HN 0.065 nan 8.190 nan 0.000 0.457 84 S N -1.400 114.368 115.700 0.113 0.000 2.547 84 S HA 0.332 4.802 4.470 0.000 0.000 0.281 84 S C 0.249 174.850 174.600 0.001 0.000 1.118 84 S CA -0.656 57.584 58.200 0.068 0.000 0.947 84 S CB 1.916 65.167 63.200 0.086 0.000 1.053 84 S HN 0.189 nan 8.310 nan 0.000 0.482 85 Q N 1.448 121.250 119.800 0.003 0.000 2.435 85 Q HA 0.104 4.444 4.340 0.000 0.000 0.207 85 Q C 0.852 176.835 176.000 -0.028 0.000 0.956 85 Q CA 0.652 56.451 55.803 -0.007 0.000 0.917 85 Q CB -0.114 28.636 28.738 0.020 0.000 0.997 85 Q HN 0.671 nan 8.270 nan 0.000 0.497 86 V N -4.358 115.535 119.914 -0.035 0.000 2.960 86 V HA 0.512 4.632 4.120 0.000 0.000 0.315 86 V C -0.728 175.326 176.094 -0.066 0.000 1.087 86 V CA -1.563 60.737 62.300 0.000 0.000 0.982 86 V CB 1.202 33.063 31.823 0.064 0.000 1.039 86 V HN 0.062 nan 8.190 nan 0.000 0.437 87 W N 2.021 123.300 121.300 -0.035 0.000 2.264 87 W HA 0.518 5.179 4.660 0.001 0.000 0.331 87 W C 0.246 176.734 176.519 -0.051 0.000 1.364 87 W CA 0.227 57.543 57.345 -0.048 0.000 1.253 87 W CB 0.937 30.423 29.460 0.043 0.000 1.215 87 W HN 0.738 nan 8.180 nan 0.000 0.561 88 V N 3.367 123.341 119.914 0.101 0.000 2.604 88 V HA 0.650 4.770 4.120 0.000 0.000 0.305 88 V C -1.149 174.982 176.094 0.063 0.000 1.043 88 V CA -1.454 60.873 62.300 0.044 0.000 0.888 88 V CB 1.504 33.306 31.823 -0.035 0.000 0.995 88 V HN 0.364 nan 8.190 nan 0.000 0.429 89 L N 6.469 127.727 121.223 0.057 0.000 2.287 89 L HA 0.811 5.151 4.340 0.000 0.000 0.287 89 L C -0.119 176.742 176.870 -0.014 0.000 1.022 89 L CA -0.166 54.709 54.840 0.059 0.000 0.814 89 L CB 1.500 43.587 42.059 0.048 0.000 1.217 89 L HN 0.924 nan 8.230 nan 0.000 0.420 90 V N 3.502 123.409 119.914 -0.012 0.000 2.815 90 V HA 0.653 4.773 4.120 0.000 0.000 0.314 90 V C -0.927 175.097 176.094 -0.116 0.000 1.064 90 V CA -0.901 61.310 62.300 -0.147 0.000 0.952 90 V CB 1.842 33.605 31.823 -0.099 0.000 1.020 90 V HN 0.779 nan 8.190 nan 0.000 0.439 91 L N 3.889 124.958 121.223 -0.257 0.000 2.333 91 L HA 0.779 5.119 4.340 0.000 0.000 0.280 91 L C -1.079 175.678 176.870 -0.188 0.000 1.004 91 L CA -0.527 54.226 54.840 -0.145 0.000 0.820 91 L CB 1.765 43.750 42.059 -0.124 0.000 1.247 91 L HN 0.710 nan 8.230 nan 0.000 0.416 92 V N 4.895 124.720 119.914 -0.149 0.000 2.378 92 V HA 0.334 4.454 4.120 0.000 0.000 0.288 92 V C 0.112 176.214 176.094 0.014 0.000 1.016 92 V CA -0.749 61.535 62.300 -0.028 0.000 0.840 92 V CB 1.360 33.111 31.823 -0.120 0.000 0.994 92 V HN 0.780 nan 8.190 nan 0.000 0.431 93 N N 2.569 121.334 118.700 0.109 0.000 2.503 93 N HA 0.400 5.140 4.740 0.000 0.000 0.267 93 N C 0.443 176.053 175.510 0.166 0.000 1.214 93 N CA -0.135 53.012 53.050 0.161 0.000 0.959 93 N CB 1.466 40.016 38.487 0.106 0.000 1.142 93 N HN 0.891 nan 8.380 nan 0.000 0.455 94 A N 1.427 124.358 122.820 0.185 0.000 2.598 94 A HA 0.220 4.540 4.320 0.000 0.000 0.239 94 A C 1.358 179.007 177.584 0.109 0.000 1.032 94 A CA 0.976 53.098 52.037 0.142 0.000 0.760 94 A CB -0.765 18.309 19.000 0.122 0.000 0.946 94 A HN 1.063 nan 8.150 nan 0.000 0.512 95 G N 1.038 109.895 108.800 0.095 0.000 2.179 95 G HA2 0.136 4.096 3.960 0.000 0.000 0.260 95 G HA3 0.136 4.096 3.960 0.000 0.000 0.260 95 G C 1.710 176.652 174.900 0.070 0.000 0.977 95 G CA 0.990 46.133 45.100 0.072 0.000 0.641 95 G HN 2.906 nan 8.290 nan 0.000 0.533 96 G N -1.254 107.601 108.800 0.092 0.000 2.159 96 G HA2 -0.021 3.939 3.960 0.000 0.000 0.256 96 G HA3 -0.021 3.939 3.960 0.000 0.000 0.256 96 G C -0.125 174.832 174.900 0.094 0.000 0.977 96 G CA 1.278 46.426 45.100 0.081 0.000 0.652 96 G HN 1.752 nan 8.290 nan 0.000 0.531 97 E N 0.216 120.477 120.200 0.101 0.000 2.388 97 E HA 0.383 4.733 4.350 0.000 0.000 0.289 97 E C -2.912 173.734 176.600 0.078 0.000 0.944 97 E CA -1.431 55.029 56.400 0.099 0.000 0.792 97 E CB 2.306 32.045 29.700 0.064 0.000 1.239 97 E HN 0.083 nan 8.360 nan 0.000 0.412 98 P HA 0.339 nan 4.420 nan 0.000 0.274 98 P C -0.721 176.663 177.300 0.141 0.000 1.246 98 P CA -0.249 62.899 63.100 0.081 0.000 0.795 98 P CB 0.477 32.192 31.700 0.025 0.000 1.006 99 F N 0.171 120.112 119.950 -0.014 0.000 2.591 99 F HA 0.665 5.192 4.527 -0.000 0.000 0.309 99 F C -1.726 174.067 175.800 -0.012 0.000 1.098 99 F CA -0.503 57.488 58.000 -0.016 0.000 0.937 99 F CB 1.888 40.884 39.000 -0.006 0.000 1.250 99 F HN 0.594 nan 8.300 nan 0.000 0.447 100 A N 3.533 125.743 122.820 -1.015 0.000 2.605 100 A HA 0.623 4.943 4.320 0.000 0.000 0.294 100 A C -2.037 175.047 177.584 -0.832 0.000 1.062 100 A CA -0.758 50.830 52.037 -0.749 0.000 0.682 100 A CB 1.224 20.056 19.000 -0.279 0.000 1.278 100 A HN 0.679 nan 8.150 nan 0.000 0.410 101 V N 2.636 122.283 119.914 -0.446 0.000 2.439 101 V HA 0.221 4.341 4.120 0.000 0.000 0.271 101 V C 1.454 177.451 176.094 -0.163 0.000 1.040 101 V CA 0.742 62.905 62.300 -0.229 0.000 1.002 101 V CB 0.889 32.672 31.823 -0.068 0.000 1.000 101 V HN 1.260 nan 8.190 nan 0.000 0.477 102 V N 1.955 121.783 119.914 -0.143 0.000 3.471 102 V HA 0.326 4.446 4.120 0.000 0.000 0.258 102 V C 0.398 176.446 176.094 -0.076 0.000 1.192 102 V CA 0.556 62.791 62.300 -0.109 0.000 1.116 102 V CB -0.221 31.538 31.823 -0.107 0.000 0.792 102 V HN 0.842 nan 8.190 nan 0.000 0.459 103 Q N -0.538 119.230 119.800 -0.054 0.000 2.438 103 Q HA 0.621 4.961 4.340 0.000 0.000 0.272 103 Q C -2.313 173.688 176.000 0.002 0.000 0.994 103 Q CA -0.370 55.413 55.803 -0.033 0.000 0.887 103 Q CB 3.075 31.789 28.738 -0.040 0.000 1.432 103 Q HN 0.152 nan 8.270 nan 0.000 0.392 104 V N 2.991 122.913 119.914 0.014 0.000 2.735 104 V HA 0.534 4.654 4.120 0.000 0.000 0.310 104 V C -1.126 175.007 176.094 0.065 0.000 1.061 104 V CA -0.463 61.867 62.300 0.050 0.000 0.913 104 V CB 2.166 34.010 31.823 0.036 0.000 1.005 104 V HN 0.783 nan 8.190 nan 0.000 0.428 105 Q N 3.379 123.259 119.800 0.134 0.000 2.274 105 Q HA 0.477 4.817 4.340 0.000 0.000 0.268 105 Q C 0.332 176.462 176.000 0.215 0.000 1.015 105 Q CA -0.692 55.192 55.803 0.135 0.000 0.775 105 Q CB 2.782 31.577 28.738 0.095 0.000 1.256 105 Q HN 0.545 nan 8.270 nan 0.000 0.442 106 R N 0.781 121.371 120.500 0.149 0.000 2.092 106 R HA 0.003 4.343 4.340 0.000 0.000 0.231 106 R C 0.222 176.669 176.300 0.245 0.000 1.119 106 R CA 1.173 57.370 56.100 0.162 0.000 0.970 106 R CB 0.238 30.599 30.300 0.102 0.000 0.864 106 R HN 0.318 nan 8.270 nan 0.000 0.440 107 R N 0.255 120.886 120.500 0.218 0.000 2.534 107 R HA 0.144 4.484 4.340 0.000 0.000 0.301 107 R C -1.143 175.260 176.300 0.172 0.000 0.961 107 R CA -0.888 55.365 56.100 0.255 0.000 0.871 107 R CB 1.324 31.719 30.300 0.158 0.000 1.170 107 R HN -0.091 nan 8.270 nan 0.000 0.446 108 F N 2.720 122.656 119.950 -0.024 0.000 2.549 108 F HA -0.001 4.527 4.527 0.000 0.000 0.400 108 F C -0.189 175.440 175.800 -0.285 0.000 1.011 108 F CA -0.080 57.608 58.000 -0.520 0.000 1.148 108 F CB 0.276 38.967 39.000 -0.515 0.000 0.993 108 F HN 0.545 nan 8.300 nan 0.000 0.540 109 A N 5.290 127.636 122.820 -0.790 0.000 2.536 109 A HA 0.443 4.763 4.320 0.000 0.000 0.329 109 A C 0.828 177.895 177.584 -0.862 0.000 1.321 109 A CA 0.084 51.735 52.037 -0.644 0.000 0.804 109 A CB 0.086 18.889 19.000 -0.328 0.000 1.126 109 A HN 0.913 nan 8.150 nan 0.000 0.480 110 S N 1.410 116.456 115.700 -1.090 0.000 2.368 110 S HA -0.161 4.309 4.470 0.000 0.000 0.225 110 S C 1.295 175.666 174.600 -0.382 0.000 1.030 110 S CA 1.458 59.136 58.200 -0.869 0.000 0.999 110 S CB -0.214 62.651 63.200 -0.558 0.000 0.844 110 S HN 0.603 nan 8.310 nan 0.000 0.459 111 E N 2.033 122.075 120.200 -0.263 0.000 2.106 111 E HA 0.058 4.408 4.350 0.000 0.000 0.192 111 E C 2.399 178.994 176.600 -0.008 0.000 0.984 111 E CA 1.225 57.578 56.400 -0.077 0.000 0.806 111 E CB -0.825 28.850 29.700 -0.042 0.000 0.750 111 E HN 0.682 nan 8.360 nan 0.000 0.458 112 A N 0.758 123.481 122.820 -0.161 0.000 1.930 112 A HA -0.105 4.215 4.320 0.000 0.000 0.217 112 A C 2.582 180.085 177.584 -0.134 0.000 1.175 112 A CA 1.223 53.169 52.037 -0.151 0.000 0.627 112 A CB -0.507 18.380 19.000 -0.189 0.000 0.815 112 A HN 0.132 nan 8.150 nan 0.000 0.443 113 V N -0.067 119.726 119.914 -0.201 0.000 2.261 113 V HA -0.228 3.892 4.120 0.000 0.000 0.246 113 V C 2.772 178.725 176.094 -0.236 0.000 1.047 113 V CA 2.374 64.551 62.300 -0.204 0.000 1.015 113 V CB -0.990 30.714 31.823 -0.198 0.000 0.642 113 V HN 0.548 nan 8.190 nan 0.000 0.446 114 S N -1.081 114.490 115.700 -0.214 0.000 2.383 114 S HA -0.257 4.213 4.470 0.000 0.000 0.229 114 S C 1.863 176.300 174.600 -0.270 0.000 1.030 114 S CA 1.879 59.926 58.200 -0.256 0.000 1.002 114 S CB -0.437 62.636 63.200 -0.211 0.000 0.829 114 S HN 0.716 nan 8.310 nan 0.000 0.467 115 H N 1.081 120.024 119.070 -0.212 0.000 2.326 115 H HA 0.044 4.600 4.556 -0.000 0.000 0.301 115 H C 2.518 177.730 175.328 -0.194 0.000 1.081 115 H CA 1.689 57.626 56.048 -0.185 0.000 1.334 115 H CB -0.262 29.406 29.762 -0.156 0.000 1.385 115 H HN 0.236 nan 8.280 nan 0.000 0.504 116 S N 0.127 115.783 115.700 -0.073 0.000 2.382 116 S HA -0.124 4.346 4.470 0.000 0.000 0.228 116 S C 2.186 176.679 174.600 -0.180 0.000 1.027 116 S CA 1.020 59.149 58.200 -0.118 0.000 0.991 116 S CB -0.238 62.893 63.200 -0.114 0.000 0.823 116 S HN 0.260 nan 8.310 nan 0.000 0.469 117 L N 1.041 122.097 121.223 -0.279 0.000 2.056 117 L HA -0.090 4.250 4.340 0.000 0.000 0.207 117 L C 2.787 179.367 176.870 -0.484 0.000 1.078 117 L CA 1.163 55.753 54.840 -0.417 0.000 0.749 117 L CB -0.686 41.021 42.059 -0.586 0.000 0.901 117 L HN 0.318 nan 8.230 nan 0.000 0.433 118 A N -0.139 122.446 122.820 -0.391 0.000 1.933 118 A HA -0.196 4.124 4.320 0.000 0.000 0.218 118 A C 2.196 179.639 177.584 -0.236 0.000 1.175 118 A CA 1.452 53.280 52.037 -0.349 0.000 0.628 118 A CB -0.553 18.260 19.000 -0.311 0.000 0.814 118 A HN 0.312 nan 8.150 nan 0.000 0.444 119 L N -0.287 120.829 121.223 -0.177 0.000 2.056 119 L HA 0.019 4.359 4.340 0.000 0.000 0.207 119 L C 2.673 179.491 176.870 -0.086 0.000 1.078 119 L CA 2.028 56.797 54.840 -0.118 0.000 0.749 119 L CB -0.964 41.034 42.059 -0.102 0.000 0.901 119 L HN 0.334 nan 8.230 nan 0.000 0.433 120 A N -0.355 122.420 122.820 -0.074 0.000 1.883 120 A HA -0.173 4.147 4.320 0.000 0.000 0.217 120 A C 2.454 180.164 177.584 0.210 0.000 1.186 120 A CA 2.086 54.169 52.037 0.077 0.000 0.624 120 A CB -1.222 17.892 19.000 0.190 0.000 0.822 120 A HN 0.567 nan 8.150 nan 0.000 0.444 121 A N -1.201 121.621 122.820 0.003 0.000 1.933 121 A HA -0.076 4.244 4.320 0.000 0.000 0.218 121 A C 2.472 180.147 177.584 0.151 0.000 1.175 121 A CA 2.118 54.222 52.037 0.113 0.000 0.628 121 A CB -0.912 17.830 19.000 -0.431 0.000 0.814 121 A HN 0.504 nan 8.150 nan 0.000 0.444 122 S N -0.482 115.237 115.700 0.031 0.000 2.348 122 S HA -0.091 4.379 4.470 0.000 0.000 0.221 122 S C 1.915 176.578 174.600 0.104 0.000 1.033 122 S CA 1.461 59.688 58.200 0.044 0.000 1.010 122 S CB -0.467 62.720 63.200 -0.020 0.000 0.891 122 S HN 0.489 nan 8.310 nan 0.000 0.442 123 L N 1.108 122.373 121.223 0.071 0.000 2.083 123 L HA -0.130 4.210 4.340 0.000 0.000 0.209 123 L C 2.386 179.431 176.870 0.293 0.000 1.083 123 L CA 1.690 56.586 54.840 0.093 0.000 0.752 123 L CB -0.591 41.390 42.059 -0.129 0.000 0.899 123 L HN 0.358 nan 8.230 nan 0.000 0.433 124 D N -0.528 120.056 120.400 0.307 0.000 2.097 124 D HA -0.171 4.469 4.640 0.000 0.000 0.195 124 D C 2.025 178.508 176.300 0.305 0.000 0.989 124 D CA 1.715 55.945 54.000 0.384 0.000 0.827 124 D CB 0.099 41.275 40.800 0.627 0.000 0.966 124 D HN 0.121 nan 8.370 nan 0.000 0.456 125 T N -0.124 114.595 114.554 0.274 0.000 2.684 125 T HA -0.175 4.175 4.350 0.000 0.000 0.267 125 T C 1.760 176.556 174.700 0.161 0.000 1.036 125 T CA 1.213 63.432 62.100 0.199 0.000 1.148 125 T CB -0.356 68.612 68.868 0.165 0.000 0.863 125 T HN 0.271 nan 8.240 nan 0.000 0.436 126 Q N 0.110 120.027 119.800 0.195 0.000 2.541 126 Q HA 0.181 4.521 4.340 0.000 0.000 0.215 126 Q C 1.435 177.497 176.000 0.104 0.000 0.977 126 Q CA 0.383 56.296 55.803 0.182 0.000 0.934 126 Q CB -0.155 28.763 28.738 0.299 0.000 0.988 126 Q HN 0.670 nan 8.270 nan 0.000 0.521 127 G N -0.267 108.604 108.800 0.118 0.000 2.137 127 G HA2 -0.304 3.656 3.960 0.000 0.000 0.237 127 G HA3 -0.304 3.656 3.960 0.000 0.000 0.237 127 G C -0.426 174.451 174.900 -0.038 0.000 1.002 127 G CA -0.336 44.777 45.100 0.021 0.000 0.702 127 G HN 0.345 nan 8.290 nan 0.000 0.515 128 Y N 1.796 122.118 120.300 0.037 0.000 2.497 128 Y HA 0.386 4.936 4.550 0.000 0.000 0.334 128 Y C 1.581 177.482 175.900 0.002 0.000 1.199 128 Y CA 0.473 58.583 58.100 0.017 0.000 1.425 128 Y CB 0.807 39.277 38.460 0.016 0.000 1.291 128 Y HN 0.432 nan 8.280 nan 0.000 0.562 129 S N 0.771 116.536 115.700 0.109 0.000 2.593 129 S HA 0.074 4.544 4.470 0.000 0.000 0.269 129 S C 0.932 175.538 174.600 0.009 0.000 1.334 129 S CA -0.787 57.439 58.200 0.043 0.000 1.015 129 S CB 1.083 64.293 63.200 0.017 0.000 0.912 129 S HN 0.534 nan 8.310 nan 0.000 0.541 130 V N 2.238 122.111 119.914 -0.067 0.000 2.343 130 V HA -0.185 3.935 4.120 0.000 0.000 0.247 130 V C 2.620 178.644 176.094 -0.117 0.000 1.051 130 V CA 2.062 64.247 62.300 -0.192 0.000 1.036 130 V CB -1.184 30.495 31.823 -0.239 0.000 0.654 130 V HN 0.852 nan 8.190 nan 0.000 0.451 131 N N 0.395 119.064 118.700 -0.051 0.000 2.094 131 N HA -0.194 4.546 4.740 0.000 0.000 0.191 131 N C 1.548 177.061 175.510 0.004 0.000 1.023 131 N CA 1.893 54.928 53.050 -0.025 0.000 0.857 131 N CB -0.329 38.147 38.487 -0.018 0.000 1.013 131 N HN 0.506 nan 8.380 nan 0.000 0.426 132 D N 0.498 120.920 120.400 0.036 0.000 2.149 132 D HA 0.028 4.668 4.640 0.000 0.000 0.201 132 D C 2.155 178.483 176.300 0.047 0.000 0.972 132 D CA 0.263 54.321 54.000 0.098 0.000 0.835 132 D CB -0.130 40.800 40.800 0.216 0.000 0.966 132 D HN 0.301 nan 8.370 nan 0.000 0.476 133 I N 0.740 121.303 120.570 -0.013 0.000 2.226 133 I HA -0.228 3.942 4.170 0.000 0.000 0.245 133 I C 2.378 178.439 176.117 -0.092 0.000 1.100 133 I CA 0.682 61.928 61.300 -0.089 0.000 1.374 133 I CB -0.131 37.784 38.000 -0.141 0.000 1.057 133 I HN -0.046 nan 8.210 nan 0.000 0.413 134 I N 0.176 120.693 120.570 -0.088 0.000 2.091 134 I HA -0.399 3.771 4.170 0.000 0.000 0.239 134 I C 2.717 178.820 176.117 -0.023 0.000 1.061 134 I CA 1.889 63.144 61.300 -0.075 0.000 1.317 134 I CB -0.609 37.347 38.000 -0.073 0.000 1.031 134 I HN 0.287 nan 8.210 nan 0.000 0.401 135 H N 0.824 119.848 119.070 -0.076 0.000 2.387 135 H HA -0.147 4.409 4.556 -0.000 0.000 0.299 135 H C 2.055 177.342 175.328 -0.069 0.000 1.099 135 H CA 1.898 57.910 56.048 -0.059 0.000 1.315 135 H CB -0.078 29.662 29.762 -0.036 0.000 1.380 135 H HN 0.269 nan 8.280 nan 0.000 0.513 136 I N -0.143 120.379 120.570 -0.079 0.000 2.233 136 I HA -0.156 4.014 4.170 0.000 0.000 0.243 136 I C 1.054 177.078 176.117 -0.155 0.000 1.093 136 I CA 0.289 61.499 61.300 -0.150 0.000 1.380 136 I CB -0.082 37.817 38.000 -0.168 0.000 1.067 136 I HN 0.092 nan 8.210 nan 0.000 0.413 140 E N 1.071 121.197 120.200 -0.124 0.000 2.110 140 E HA -0.132 4.218 4.350 0.000 0.000 0.193 140 E C 1.736 178.277 176.600 -0.099 0.000 0.988 140 E CA 1.609 57.945 56.400 -0.107 0.000 0.804 140 E CB -0.286 29.351 29.700 -0.105 0.000 0.745 140 E HN 0.540 nan 8.360 nan 0.000 0.458 141 G N -0.581 108.161 108.800 -0.096 0.000 2.813 141 G HA2 0.074 4.034 3.960 0.000 0.000 0.209 141 G HA3 0.074 4.034 3.960 0.000 0.000 0.209 141 G C 1.076 175.932 174.900 -0.073 0.000 1.150 141 G CA 0.488 45.538 45.100 -0.084 0.000 0.785 141 G HN 0.475 nan 8.290 nan 0.000 0.535 142 G N -1.151 107.603 108.800 -0.076 0.000 2.143 142 G HA2 -0.255 3.705 3.960 0.000 0.000 0.249 142 G HA3 -0.255 3.705 3.960 0.000 0.000 0.249 142 G C 0.468 175.336 174.900 -0.054 0.000 0.981 142 G CA 0.333 45.396 45.100 -0.063 0.000 0.665 142 G HN 0.481 nan 8.290 nan 0.000 0.528 143 Q N 0.000 119.763 119.800 -0.061 0.000 2.315 143 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 143 Q CA 0.000 55.773 55.803 -0.050 0.000 1.022 143 Q CB 0.000 28.706 28.738 -0.054 0.000 1.108 143 Q HN 0.000 nan 8.270 nan 0.000 0.481