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 1b2p_1_A DATA FIRST_RESID 1 DATA SEQUENCE NNIIFSKQPD DNHPQILHAT ESLEILFGTH VYRFIMQTDc NLVLYDNNNP DATA SEQUENCE IWATNTGGLG NGcRAVLQPD GVLVVITNEN VTVWQSPVAG KAGHYVLVLQ DATA SEQUENCE PDRNVVIYGD ALWATQTVR 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.543 175.510 0.056 0.000 1.280 1 N CA 0.000 53.089 53.050 0.065 0.000 0.885 1 N CB 0.000 38.536 38.487 0.081 0.000 1.341 2 N N 1.884 120.599 118.700 0.025 0.000 2.184 2 N HA 0.265 5.005 4.740 0.000 0.000 0.206 2 N C -0.245 175.238 175.510 -0.044 0.000 1.151 2 N CA -0.309 52.745 53.050 0.007 0.000 0.878 2 N CB 1.256 39.746 38.487 0.006 0.000 1.014 2 N HN 0.418 nan 8.380 nan 0.000 0.512 3 I N 0.489 121.009 120.570 -0.084 0.000 2.656 3 I HA 0.451 4.622 4.170 0.000 0.000 0.292 3 I C -1.728 174.248 176.117 -0.235 0.000 1.144 3 I CA -1.008 60.159 61.300 -0.222 0.000 1.038 3 I CB 2.375 40.132 38.000 -0.404 0.000 1.244 3 I HN -0.067 nan 8.210 nan 0.000 0.420 4 I N 7.039 127.474 120.570 -0.224 0.000 2.404 4 I HA 0.375 4.545 4.170 0.000 0.000 0.293 4 I C -1.009 174.967 176.117 -0.236 0.000 0.992 4 I CA -0.517 60.718 61.300 -0.109 0.000 1.149 4 I CB 1.458 39.473 38.000 0.025 0.000 1.315 4 I HN 0.380 nan 8.210 nan 0.000 0.446 5 F N 3.430 123.394 119.950 0.024 0.000 2.385 5 F HA 0.285 4.812 4.527 -0.000 0.000 0.336 5 F C 1.065 176.881 175.800 0.026 0.000 1.100 5 F CA -0.560 57.449 58.000 0.015 0.000 1.116 5 F CB 1.264 40.245 39.000 -0.032 0.000 1.166 5 F HN 0.433 nan 8.300 nan 0.000 0.511 6 S N 1.684 117.519 115.700 0.224 0.000 2.566 6 S HA 0.121 4.591 4.470 0.000 0.000 0.280 6 S C -0.238 174.430 174.600 0.114 0.000 1.343 6 S CA -0.964 57.339 58.200 0.171 0.000 1.036 6 S CB 0.221 63.566 63.200 0.242 0.000 0.866 6 S HN 0.570 nan 8.310 nan 0.000 0.526 7 K N 2.767 123.224 120.400 0.095 0.000 2.472 7 K HA 0.074 4.394 4.320 0.000 0.000 0.280 7 K C 0.426 177.054 176.600 0.046 0.000 1.028 7 K CA 0.343 56.669 56.287 0.066 0.000 1.045 7 K CB 0.012 32.550 32.500 0.063 0.000 0.902 7 K HN 0.826 nan 8.250 nan 0.000 0.478 8 Q N 2.066 121.868 119.800 0.004 0.000 2.687 8 Q HA 0.368 4.708 4.340 0.000 0.000 0.295 8 Q C -2.897 173.092 176.000 -0.019 0.000 0.920 8 Q CA -1.888 53.902 55.803 -0.022 0.000 0.766 8 Q CB 1.696 30.296 28.738 -0.230 0.000 1.467 8 Q HN 0.208 nan 8.270 nan 0.000 0.415 9 P HA 0.231 nan 4.420 nan 0.000 0.214 9 P C -1.732 175.562 177.300 -0.009 0.000 1.849 9 P CA 0.387 63.493 63.100 0.009 0.000 1.022 9 P CB -0.262 31.458 31.700 0.032 0.000 1.912 10 D N -1.266 119.110 120.400 -0.040 0.000 2.692 10 D HA 0.163 4.803 4.640 0.000 0.000 0.303 10 D C -0.513 175.745 176.300 -0.070 0.000 1.278 10 D CA -0.599 53.368 54.000 -0.056 0.000 0.852 10 D CB -0.034 40.722 40.800 -0.072 0.000 1.375 10 D HN -0.286 nan 8.370 nan 0.000 0.453 11 D N -0.507 119.852 120.400 -0.069 0.000 2.434 11 D HA 0.150 4.790 4.640 0.000 0.000 0.232 11 D C -0.512 175.761 176.300 -0.046 0.000 1.166 11 D CA -0.102 53.880 54.000 -0.029 0.000 0.830 11 D CB -0.750 40.047 40.800 -0.005 0.000 0.960 11 D HN 0.292 nan 8.370 nan 0.000 0.497 12 N N 0.683 119.243 118.700 -0.234 0.000 2.520 12 N HA 0.261 5.001 4.740 0.000 0.000 0.273 12 N C -0.171 175.201 175.510 -0.231 0.000 1.155 12 N CA -0.175 52.526 53.050 -0.583 0.000 0.967 12 N CB 0.563 38.370 38.487 -1.134 0.000 1.092 12 N HN 0.280 nan 8.380 nan 0.000 0.457 13 H N -0.837 118.128 119.070 -0.175 0.000 3.016 13 H HA 0.528 5.084 4.556 -0.000 0.000 0.362 13 H C -3.060 172.447 175.328 0.299 0.000 1.233 13 H CA -2.060 54.049 56.048 0.102 0.000 1.124 13 H CB 0.761 30.554 29.762 0.052 0.000 1.850 13 H HN 0.254 nan 8.280 nan 0.000 0.549 14 P HA 0.135 nan 4.420 nan 0.000 0.274 14 P C -0.518 176.945 177.300 0.272 0.000 1.231 14 P CA -0.423 62.850 63.100 0.289 0.000 0.790 14 P CB 1.680 33.507 31.700 0.211 0.000 0.951 15 Q N 0.532 120.448 119.800 0.193 0.000 2.189 15 Q HA 0.405 4.745 4.340 0.000 0.000 0.223 15 Q C 0.096 176.136 176.000 0.067 0.000 0.828 15 Q CA 0.103 55.995 55.803 0.148 0.000 0.967 15 Q CB 0.710 29.520 28.738 0.120 0.000 1.139 15 Q HN 0.450 nan 8.270 nan 0.000 0.497 16 I N 0.795 121.382 120.570 0.029 0.000 2.775 16 I HA 0.284 4.454 4.170 0.000 0.000 0.295 16 I C -1.297 174.739 176.117 -0.135 0.000 1.287 16 I CA -0.797 60.438 61.300 -0.109 0.000 1.029 16 I CB 2.592 40.424 38.000 -0.280 0.000 1.282 16 I HN -0.060 nan 8.210 nan 0.000 0.426 17 L N 5.780 126.927 121.223 -0.126 0.000 2.277 17 L HA 0.430 4.770 4.340 0.000 0.000 0.284 17 L C -0.110 176.675 176.870 -0.142 0.000 1.028 17 L CA -0.573 54.221 54.840 -0.077 0.000 0.835 17 L CB 0.516 42.570 42.059 -0.009 0.000 1.215 17 L HN 0.538 nan 8.230 nan 0.000 0.425 18 H N 1.907 121.002 119.070 0.041 0.000 2.544 18 H HA 0.281 4.837 4.556 -0.000 0.000 0.365 18 H C 0.289 175.627 175.328 0.016 0.000 1.268 18 H CA -0.467 55.598 56.048 0.028 0.000 1.400 18 H CB 1.307 31.087 29.762 0.029 0.000 1.538 18 H HN 0.650 nan 8.280 nan 0.000 0.597 19 A N 0.970 123.880 122.820 0.150 0.000 2.565 19 A HA 0.148 4.469 4.320 0.000 0.000 0.237 19 A C 1.207 178.831 177.584 0.067 0.000 1.053 19 A CA 0.947 53.029 52.037 0.075 0.000 0.755 19 A CB -0.563 18.471 19.000 0.057 0.000 0.980 19 A HN 1.080 nan 8.150 nan 0.000 0.506 20 T N -1.113 113.466 114.554 0.042 0.000 7.058 20 T HA -0.216 4.134 4.350 0.000 0.000 0.289 20 T C 0.078 174.805 174.700 0.046 0.000 2.142 20 T CA 1.629 63.750 62.100 0.035 0.000 3.531 20 T CB -2.315 66.571 68.868 0.030 0.000 1.423 20 T HN 0.909 nan 8.240 nan 0.000 1.040 21 E N 1.586 121.825 120.200 0.065 0.000 2.345 21 E HA 0.623 4.973 4.350 0.000 0.000 0.259 21 E C 0.312 176.950 176.600 0.063 0.000 1.117 21 E CA -0.048 56.397 56.400 0.075 0.000 0.913 21 E CB 1.209 30.973 29.700 0.107 0.000 1.057 21 E HN 0.740 nan 8.360 nan 0.000 0.432 22 S N 0.226 115.977 115.700 0.085 0.000 2.596 22 S HA 0.478 4.948 4.470 0.000 0.000 0.270 22 S C -0.916 173.768 174.600 0.140 0.000 1.155 22 S CA -1.001 57.263 58.200 0.107 0.000 0.827 22 S CB 0.642 63.907 63.200 0.109 0.000 1.130 22 S HN 0.324 nan 8.310 nan 0.000 0.467 23 L N 1.147 122.488 121.223 0.197 0.000 2.379 23 L HA 0.731 5.071 4.340 0.000 0.000 0.269 23 L C 0.167 177.144 176.870 0.178 0.000 1.084 23 L CA -0.382 54.565 54.840 0.178 0.000 0.802 23 L CB 1.324 43.502 42.059 0.199 0.000 1.175 23 L HN 0.919 nan 8.230 nan 0.000 0.448 24 E N 3.317 123.600 120.200 0.138 0.000 2.321 24 E HA 0.585 4.936 4.350 0.000 0.000 0.281 24 E C -1.603 175.065 176.600 0.113 0.000 0.910 24 E CA -0.532 55.951 56.400 0.139 0.000 0.770 24 E CB 2.418 32.184 29.700 0.110 0.000 1.225 24 E HN 0.597 nan 8.360 nan 0.000 0.417 25 I N -0.075 120.571 120.570 0.127 0.000 3.264 25 I HA 0.609 4.779 4.170 0.000 0.000 0.315 25 I C -1.724 174.400 176.117 0.012 0.000 1.154 25 I CA -1.296 60.051 61.300 0.078 0.000 0.962 25 I CB 1.490 39.550 38.000 0.102 0.000 1.265 25 I HN 0.341 nan 8.210 nan 0.000 0.463 26 L N 2.193 123.405 121.223 -0.019 0.000 2.334 26 L HA 0.565 4.905 4.340 0.000 0.000 0.273 26 L C -1.111 175.717 176.870 -0.070 0.000 1.013 26 L CA -0.247 54.544 54.840 -0.082 0.000 0.816 26 L CB 1.537 43.570 42.059 -0.043 0.000 1.278 26 L HN 0.578 nan 8.230 nan 0.000 0.431 27 F N 2.998 122.749 119.950 -0.332 0.000 2.610 27 F HA 0.635 5.163 4.527 0.000 0.000 0.355 27 F C 0.609 176.346 175.800 -0.106 0.000 1.140 27 F CA 0.208 58.073 58.000 -0.226 0.000 1.037 27 F CB 0.689 39.494 39.000 -0.324 0.000 1.287 27 F HN 0.692 nan 8.300 nan 0.000 0.457 28 G N 4.269 112.763 108.800 -0.510 0.000 2.561 28 G HA2 -0.368 3.593 3.960 0.000 0.000 0.289 28 G HA3 -0.368 3.593 3.960 0.000 0.000 0.289 28 G C 0.729 175.534 174.900 -0.157 0.000 1.169 28 G CA 0.524 45.389 45.100 -0.392 0.000 0.980 28 G HN 1.360 nan 8.290 nan 0.000 0.550 29 T N -2.092 112.433 114.554 -0.047 0.000 3.145 29 T HA 0.376 4.726 4.350 0.000 0.000 0.255 29 T C 0.683 175.345 174.700 -0.063 0.000 1.039 29 T CA 0.622 62.691 62.100 -0.051 0.000 0.928 29 T CB -0.151 68.675 68.868 -0.070 0.000 1.029 29 T HN 0.719 nan 8.240 nan 0.000 0.554 30 H N 0.663 119.686 119.070 -0.078 0.000 2.525 30 H HA 0.481 5.037 4.556 0.000 0.000 0.339 30 H C -0.569 174.655 175.328 -0.172 0.000 1.109 30 H CA -0.494 55.526 56.048 -0.047 0.000 1.352 30 H CB 1.815 31.601 29.762 0.040 0.000 1.461 30 H HN 0.073 nan 8.280 nan 0.000 0.533 31 V N 4.649 124.578 119.914 0.025 0.000 2.398 31 V HA 0.092 4.212 4.120 0.000 0.000 0.286 31 V C -0.754 175.458 176.094 0.197 0.000 1.026 31 V CA -0.658 61.657 62.300 0.024 0.000 0.868 31 V CB 0.791 32.638 31.823 0.040 0.000 0.982 31 V HN 0.535 nan 8.190 nan 0.000 0.443 32 Y N 4.306 124.706 120.300 0.166 0.000 2.331 32 Y HA 0.670 5.220 4.550 0.000 0.000 0.338 32 Y C 0.463 176.464 175.900 0.168 0.000 0.992 32 Y CA -1.316 56.884 58.100 0.167 0.000 1.121 32 Y CB 1.422 39.956 38.460 0.122 0.000 1.184 32 Y HN 0.481 nan 8.280 nan 0.000 0.469 33 R N 2.735 123.464 120.500 0.382 0.000 2.621 33 R HA 0.461 4.802 4.340 0.000 0.000 0.292 33 R C -1.840 174.696 176.300 0.394 0.000 0.969 33 R CA -0.880 55.412 56.100 0.320 0.000 0.887 33 R CB 2.203 32.652 30.300 0.249 0.000 1.180 33 R HN 0.477 nan 8.270 nan 0.000 0.450 34 F N 4.857 124.898 119.950 0.150 0.000 2.382 34 F HA 0.505 5.032 4.527 0.000 0.000 0.361 34 F C -0.955 174.914 175.800 0.116 0.000 1.109 34 F CA -1.218 56.851 58.000 0.115 0.000 1.031 34 F CB 0.632 39.663 39.000 0.051 0.000 1.234 34 F HN 0.414 nan 8.300 nan 0.000 0.445 35 I N 7.006 127.538 120.570 -0.064 0.000 2.509 35 I HA 0.442 4.612 4.170 0.000 0.000 0.293 35 I C -1.097 174.927 176.117 -0.155 0.000 1.020 35 I CA -1.175 60.100 61.300 -0.042 0.000 1.088 35 I CB 1.713 39.769 38.000 0.094 0.000 1.267 35 I HN 0.620 nan 8.210 nan 0.000 0.430 36 M N 7.324 126.855 119.600 -0.115 0.000 2.201 36 M HA 0.314 4.794 4.480 0.000 0.000 0.345 36 M C -0.623 175.654 176.300 -0.039 0.000 1.352 36 M CA 0.362 55.599 55.300 -0.105 0.000 1.218 36 M CB 0.160 32.716 32.600 -0.074 0.000 1.512 36 M HN 0.527 nan 8.290 nan 0.000 0.447 37 Q N 2.092 121.869 119.800 -0.038 0.000 2.317 37 Q HA 0.202 4.543 4.340 0.000 0.000 0.229 37 Q C 0.919 176.916 176.000 -0.005 0.000 0.984 37 Q CA -0.191 55.609 55.803 -0.005 0.000 0.911 37 Q CB 0.763 29.506 28.738 0.008 0.000 1.217 37 Q HN 0.688 nan 8.270 nan 0.000 0.501 38 T N 0.840 115.396 114.554 0.004 0.000 2.881 38 T HA -0.141 4.209 4.350 0.000 0.000 0.270 38 T C 0.905 175.605 174.700 0.000 0.000 1.068 38 T CA 1.583 63.686 62.100 0.006 0.000 1.131 38 T CB -0.209 68.662 68.868 0.006 0.000 0.871 38 T HN 0.684 nan 8.240 nan 0.000 0.479 39 D N -0.205 120.191 120.400 -0.006 0.000 2.319 39 D HA 0.071 4.711 4.640 0.000 0.000 0.230 39 D C 1.030 177.317 176.300 -0.022 0.000 1.094 39 D CA -0.271 53.722 54.000 -0.012 0.000 0.856 39 D CB -0.984 39.809 40.800 -0.013 0.000 0.915 39 D HN 0.322 nan 8.370 nan 0.000 0.517 40 c N -0.491 118.094 118.600 -0.025 0.000 4.741 40 c HA -0.205 4.365 4.570 0.000 0.000 0.252 40 c C 0.212 174.258 174.090 -0.073 0.000 1.314 40 c CA 0.276 56.584 56.329 -0.034 0.000 1.567 40 c CB -2.951 39.548 42.510 -0.018 0.000 1.662 40 c HN 0.686 nan 8.230 nan 0.000 0.684 41 N N 0.159 118.803 118.700 -0.093 0.000 2.455 41 N HA 0.535 5.275 4.740 0.000 0.000 0.280 41 N C -0.524 174.871 175.510 -0.190 0.000 1.055 41 N CA -0.486 52.469 53.050 -0.158 0.000 0.961 41 N CB 0.604 39.007 38.487 -0.140 0.000 1.121 41 N HN 0.423 nan 8.380 nan 0.000 0.476 42 L N 5.142 126.192 121.223 -0.288 0.000 2.287 42 L HA 0.507 4.847 4.340 0.000 0.000 0.287 42 L C -1.322 175.345 176.870 -0.337 0.000 1.022 42 L CA -0.448 54.187 54.840 -0.342 0.000 0.814 42 L CB 1.185 43.014 42.059 -0.383 0.000 1.217 42 L HN 0.195 nan 8.230 nan 0.000 0.420 43 V N 5.607 125.353 119.914 -0.279 0.000 2.735 43 V HA 0.480 4.600 4.120 0.000 0.000 0.310 43 V C -0.705 175.374 176.094 -0.024 0.000 1.061 43 V CA -0.742 61.437 62.300 -0.201 0.000 0.913 43 V CB 1.835 33.456 31.823 -0.336 0.000 1.005 43 V HN 0.682 nan 8.190 nan 0.000 0.428 44 L N 4.686 125.994 121.223 0.142 0.000 2.272 44 L HA 0.618 4.958 4.340 0.000 0.000 0.289 44 L C -1.230 175.628 176.870 -0.020 0.000 1.032 44 L CA 0.098 55.089 54.840 0.251 0.000 0.810 44 L CB 0.719 42.968 42.059 0.317 0.000 1.205 44 L HN 0.557 nan 8.230 nan 0.000 0.422 45 Y N 2.763 123.166 120.300 0.171 0.000 2.387 45 Y HA 0.419 4.969 4.550 0.000 0.000 0.336 45 Y C -0.138 175.878 175.900 0.193 0.000 1.067 45 Y CA -0.498 57.689 58.100 0.145 0.000 1.114 45 Y CB 1.529 40.065 38.460 0.127 0.000 1.208 45 Y HN 0.543 nan 8.280 nan 0.000 0.458 46 D N 3.384 123.999 120.400 0.359 0.000 2.427 46 D HA 0.259 4.899 4.640 0.000 0.000 0.226 46 D C -0.012 176.516 176.300 0.380 0.000 1.076 46 D CA 0.136 54.402 54.000 0.444 0.000 0.849 46 D CB 0.046 41.053 40.800 0.345 0.000 1.052 46 D HN 0.892 nan 8.370 nan 0.000 0.515 47 N N 2.900 121.786 118.700 0.308 0.000 1.222 47 N HA -0.343 4.397 4.740 0.000 0.000 0.134 47 N C 0.028 175.615 175.510 0.128 0.000 0.787 47 N CA 1.665 54.800 53.050 0.142 0.000 0.929 47 N CB -0.803 37.711 38.487 0.045 0.000 1.170 47 N HN 0.485 nan 8.380 nan 0.000 0.541 48 N N 1.019 119.774 118.700 0.093 0.000 2.268 48 N HA 0.189 4.929 4.740 0.000 0.000 0.204 48 N C -1.188 174.468 175.510 0.243 0.000 1.124 48 N CA -0.089 53.006 53.050 0.074 0.000 0.838 48 N CB 0.177 38.668 38.487 0.008 0.000 0.994 48 N HN 0.232 nan 8.380 nan 0.000 0.489 49 N N 1.742 120.621 118.700 0.297 0.000 2.419 49 N HA 0.240 4.980 4.740 0.000 0.000 0.277 49 N C -2.717 172.945 175.510 0.254 0.000 1.006 49 N CA -1.469 51.728 53.050 0.246 0.000 0.923 49 N CB 1.291 39.878 38.487 0.167 0.000 1.140 49 N HN 0.037 nan 8.380 nan 0.000 0.488 50 P HA 0.194 nan 4.420 nan 0.000 0.282 50 P C 0.647 177.883 177.300 -0.106 0.000 1.262 50 P CA -0.207 62.747 63.100 -0.244 0.000 0.773 50 P CB 0.741 32.252 31.700 -0.315 0.000 0.879 51 I N -0.825 119.698 120.570 -0.078 0.000 4.187 51 I HA 0.515 4.685 4.170 0.000 0.000 0.326 51 I C -0.132 176.046 176.117 0.100 0.000 1.302 51 I CA -0.100 61.207 61.300 0.012 0.000 1.196 51 I CB 0.344 38.357 38.000 0.023 0.000 1.095 51 I HN 0.232 nan 8.210 nan 0.000 0.411 52 W N 1.546 122.756 121.300 -0.151 0.000 3.275 52 W HA 0.698 5.358 4.660 0.000 0.000 0.306 52 W C -1.932 174.485 176.519 -0.171 0.000 1.259 52 W CA -0.293 56.977 57.345 -0.125 0.000 1.194 52 W CB 1.592 31.004 29.460 -0.080 0.000 1.375 52 W HN 0.078 nan 8.180 nan 0.000 0.564 53 A N 1.283 123.434 122.820 -1.114 0.000 2.609 53 A HA 0.542 4.862 4.320 0.000 0.000 0.291 53 A C 0.280 176.900 177.584 -1.607 0.000 1.096 53 A CA -0.014 51.379 52.037 -1.073 0.000 0.684 53 A CB 1.105 19.757 19.000 -0.579 0.000 1.282 53 A HN 0.955 nan 8.150 nan 0.000 0.412 54 T N -1.711 112.105 114.554 -1.231 0.000 3.118 54 T HA 0.097 4.447 4.350 0.000 0.000 0.260 54 T C 0.478 174.801 174.700 -0.628 0.000 1.139 54 T CA 0.901 62.255 62.100 -1.242 0.000 1.085 54 T CB -0.871 67.238 68.868 -1.265 0.000 0.934 54 T HN 0.953 nan 8.240 nan 0.000 0.518 55 N N 1.064 119.467 118.700 -0.495 0.000 2.738 55 N HA -0.152 4.588 4.740 0.000 0.000 0.249 55 N C 0.251 175.658 175.510 -0.172 0.000 1.047 55 N CA 0.714 53.598 53.050 -0.277 0.000 0.707 55 N CB -1.435 36.918 38.487 -0.223 0.000 0.937 55 N HN 0.740 nan 8.380 nan 0.000 0.545 56 T N -3.851 110.597 114.554 -0.178 0.000 3.132 56 T HA 0.312 4.662 4.350 0.000 0.000 0.274 56 T C 1.016 175.672 174.700 -0.073 0.000 1.011 56 T CA 0.012 62.057 62.100 -0.090 0.000 0.899 56 T CB 0.574 69.404 68.868 -0.064 0.000 1.089 56 T HN 0.381 nan 8.240 nan 0.000 0.543 57 G N 0.204 108.952 108.800 -0.087 0.000 2.380 57 G HA2 0.409 4.369 3.960 0.000 0.000 0.242 57 G HA3 0.409 4.369 3.960 0.000 0.000 0.242 57 G C 1.206 176.084 174.900 -0.037 0.000 1.298 57 G CA 0.057 45.121 45.100 -0.061 0.000 0.878 57 G HN 1.141 nan 8.290 nan 0.000 0.542 58 G N 1.144 109.929 108.800 -0.025 0.000 2.179 58 G HA2 -0.297 3.663 3.960 0.000 0.000 0.260 58 G HA3 -0.297 3.663 3.960 0.000 0.000 0.260 58 G C 1.178 176.072 174.900 -0.009 0.000 0.977 58 G CA 0.546 45.637 45.100 -0.015 0.000 0.641 58 G HN 0.728 nan 8.290 nan 0.000 0.533 59 L N 0.287 121.505 121.223 -0.009 0.000 2.492 59 L HA 0.462 4.802 4.340 0.000 0.000 0.223 59 L C 1.498 178.373 176.870 0.008 0.000 1.132 59 L CA 0.857 55.698 54.840 0.002 0.000 0.850 59 L CB -0.123 41.942 42.059 0.009 0.000 0.966 59 L HN 0.586 nan 8.230 nan 0.000 0.454 60 G N -1.299 107.505 108.800 0.006 0.000 2.550 60 G HA2 0.303 4.263 3.960 0.000 0.000 0.293 60 G HA3 0.303 4.263 3.960 0.000 0.000 0.293 60 G C -1.681 173.224 174.900 0.009 0.000 1.402 60 G CA -0.638 44.468 45.100 0.011 0.000 0.784 60 G HN -0.144 nan 8.290 nan 0.000 0.482 61 N N -0.719 117.988 118.700 0.013 0.000 2.335 61 N HA 0.539 5.279 4.740 0.000 0.000 0.304 61 N C 0.652 176.175 175.510 0.021 0.000 1.135 61 N CA 0.411 53.469 53.050 0.013 0.000 0.817 61 N CB 1.964 40.459 38.487 0.012 0.000 1.294 61 N HN 1.743 nan 8.380 nan 0.000 0.497 62 G N 0.359 109.173 108.800 0.023 0.000 2.295 62 G HA2 -0.257 3.704 3.960 0.000 0.000 0.287 62 G HA3 -0.257 3.704 3.960 0.000 0.000 0.287 62 G C 0.113 175.043 174.900 0.049 0.000 1.055 62 G CA -0.035 45.087 45.100 0.036 0.000 0.922 62 G HN 0.612 nan 8.290 nan 0.000 0.503 63 c N -0.063 118.560 118.600 0.038 0.000 2.520 63 c HA 0.845 5.415 4.570 0.000 0.000 0.376 63 c C 0.959 175.074 174.090 0.041 0.000 1.268 63 c CA -0.345 56.005 56.329 0.035 0.000 2.414 63 c CB 0.780 43.299 42.510 0.015 0.000 2.521 63 c HN 0.911 nan 8.230 nan 0.000 0.618 64 R N 1.026 121.543 120.500 0.029 0.000 2.808 64 R HA 0.820 5.160 4.340 0.000 0.000 0.272 64 R C -1.404 174.891 176.300 -0.008 0.000 0.995 64 R CA -0.525 55.569 56.100 -0.010 0.000 0.917 64 R CB 1.538 31.816 30.300 -0.037 0.000 1.217 64 R HN 0.691 nan 8.270 nan 0.000 0.471 65 A N 1.588 124.390 122.820 -0.030 0.000 2.330 65 A HA 0.687 5.007 4.320 0.000 0.000 0.327 65 A C -0.303 177.293 177.584 0.019 0.000 1.155 65 A CA -0.639 51.410 52.037 0.021 0.000 0.803 65 A CB 1.512 20.521 19.000 0.016 0.000 1.208 65 A HN 0.793 nan 8.150 nan 0.000 0.477 66 V N 0.145 120.095 119.914 0.060 0.000 3.007 66 V HA 0.814 4.935 4.120 0.000 0.000 0.311 66 V C -1.051 175.089 176.094 0.078 0.000 1.120 66 V CA -0.951 61.380 62.300 0.052 0.000 0.980 66 V CB 1.647 33.490 31.823 0.034 0.000 1.033 66 V HN 0.955 nan 8.190 nan 0.000 0.429 67 L N 3.072 124.339 121.223 0.074 0.000 2.276 67 L HA 0.545 4.885 4.340 0.000 0.000 0.286 67 L C 0.342 177.241 176.870 0.048 0.000 1.024 67 L CA 0.333 55.211 54.840 0.064 0.000 0.826 67 L CB 1.077 43.184 42.059 0.080 0.000 1.211 67 L HN 0.908 nan 8.230 nan 0.000 0.422 68 Q N 5.676 125.481 119.800 0.009 0.000 2.500 68 Q HA 0.243 4.583 4.340 0.000 0.000 0.215 68 Q C -1.675 174.331 176.000 0.010 0.000 1.062 68 Q CA -1.430 54.378 55.803 0.008 0.000 0.996 68 Q CB 0.291 29.017 28.738 -0.022 0.000 1.239 68 Q HN 0.461 nan 8.270 nan 0.000 0.578 69 P HA -0.046 nan 4.420 nan 0.000 0.245 69 P C -0.423 176.945 177.300 0.113 0.000 1.212 69 P CA 0.797 63.985 63.100 0.147 0.000 0.774 69 P CB 0.122 31.909 31.700 0.146 0.000 0.999 70 D N -2.231 118.121 120.400 -0.081 0.000 2.402 70 D HA 0.194 4.834 4.640 0.000 0.000 0.216 70 D C 1.331 177.205 176.300 -0.709 0.000 1.128 70 D CA -0.114 53.768 54.000 -0.196 0.000 0.833 70 D CB -0.561 40.181 40.800 -0.096 0.000 0.971 70 D HN 0.115 nan 8.370 nan 0.000 0.503 71 G N -0.293 107.961 108.800 -0.910 0.000 2.175 71 G HA2 -0.244 3.716 3.960 0.000 0.000 0.244 71 G HA3 -0.244 3.716 3.960 0.000 0.000 0.244 71 G C 0.062 174.718 174.900 -0.406 0.000 0.982 71 G CA 0.110 44.551 45.100 -1.098 0.000 0.641 71 G HN 0.355 nan 8.290 nan 0.000 0.527 72 V N 1.718 121.474 119.914 -0.264 0.000 2.461 72 V HA 0.588 4.708 4.120 0.000 0.000 0.275 72 V C 0.682 176.742 176.094 -0.058 0.000 1.047 72 V CA -0.515 61.698 62.300 -0.145 0.000 0.955 72 V CB 1.486 33.228 31.823 -0.135 0.000 0.988 72 V HN 0.464 nan 8.190 nan 0.000 0.471 73 L N 8.131 129.369 121.223 0.025 0.000 2.305 73 L HA 0.677 5.017 4.340 0.000 0.000 0.281 73 L C -0.148 176.855 176.870 0.222 0.000 1.085 73 L CA 0.380 55.317 54.840 0.162 0.000 0.813 73 L CB 1.346 43.596 42.059 0.319 0.000 1.157 73 L HN 0.578 nan 8.230 nan 0.000 0.436 74 V N 2.927 122.965 119.914 0.207 0.000 3.040 74 V HA 0.751 4.872 4.120 0.000 0.000 0.312 74 V C -0.797 175.444 176.094 0.244 0.000 1.115 74 V CA -0.841 61.589 62.300 0.216 0.000 0.998 74 V CB 1.820 33.698 31.823 0.093 0.000 1.042 74 V HN 0.464 nan 8.190 nan 0.000 0.433 75 V N 3.850 123.928 119.914 0.275 0.000 2.448 75 V HA 0.594 4.714 4.120 0.000 0.000 0.295 75 V C -0.289 175.875 176.094 0.117 0.000 1.025 75 V CA -0.236 62.164 62.300 0.167 0.000 0.859 75 V CB 1.322 33.240 31.823 0.158 0.000 0.988 75 V HN 0.788 nan 8.190 nan 0.000 0.431 76 I N 3.973 124.588 120.570 0.075 0.000 2.545 76 I HA 0.477 4.647 4.170 0.000 0.000 0.292 76 I C 0.655 176.800 176.117 0.047 0.000 1.040 76 I CA -0.432 60.903 61.300 0.059 0.000 1.068 76 I CB 2.661 40.690 38.000 0.049 0.000 1.251 76 I HN 0.728 nan 8.210 nan 0.000 0.424 77 T N 0.414 114.994 114.554 0.042 0.000 2.810 77 T HA 0.147 4.497 4.350 0.000 0.000 0.277 77 T C 0.925 175.647 174.700 0.038 0.000 0.973 77 T CA -0.573 61.549 62.100 0.036 0.000 0.949 77 T CB 0.561 69.447 68.868 0.030 0.000 1.075 77 T HN 0.790 nan 8.240 nan 0.000 0.537 78 N N -0.350 118.371 118.700 0.035 0.000 2.521 78 N HA -0.054 4.686 4.740 0.000 0.000 0.188 78 N C 0.509 176.037 175.510 0.029 0.000 1.146 78 N CA -0.110 52.962 53.050 0.036 0.000 0.893 78 N CB 0.072 38.579 38.487 0.033 0.000 0.975 78 N HN 0.540 nan 8.380 nan 0.000 0.451 79 E N 0.927 121.142 120.200 0.026 0.000 2.501 79 E HA 0.067 4.417 4.350 0.000 0.000 0.200 79 E C -0.465 176.149 176.600 0.023 0.000 1.016 79 E CA -0.288 56.125 56.400 0.022 0.000 0.921 79 E CB -0.197 29.514 29.700 0.018 0.000 1.034 79 E HN 0.403 nan 8.360 nan 0.000 0.468 80 N N 0.427 119.143 118.700 0.028 0.000 2.735 80 N HA -0.146 4.594 4.740 0.000 0.000 0.248 80 N C -0.668 174.857 175.510 0.025 0.000 1.083 80 N CA 0.068 53.135 53.050 0.028 0.000 0.703 80 N CB -0.895 37.607 38.487 0.025 0.000 1.005 80 N HN -0.070 nan 8.380 nan 0.000 0.550 81 V N 1.218 121.147 119.914 0.026 0.000 2.432 81 V HA 0.186 4.306 4.120 0.000 0.000 0.275 81 V C 0.881 176.995 176.094 0.034 0.000 1.043 81 V CA -0.113 62.202 62.300 0.025 0.000 0.925 81 V CB 1.714 33.551 31.823 0.023 0.000 0.985 81 V HN 0.071 nan 8.190 nan 0.000 0.466 82 T N 4.507 119.080 114.554 0.032 0.000 2.794 82 T HA 0.231 4.581 4.350 0.000 0.000 0.296 82 T C 0.925 175.658 174.700 0.056 0.000 0.949 82 T CA -0.159 61.968 62.100 0.045 0.000 1.101 82 T CB 1.190 70.073 68.868 0.026 0.000 0.905 82 T HN 0.713 nan 8.240 nan 0.000 0.516 83 V N 0.436 120.406 119.914 0.094 0.000 3.578 83 V HA 0.540 4.660 4.120 0.000 0.000 0.290 83 V C -0.181 176.040 176.094 0.212 0.000 1.376 83 V CA -0.486 61.881 62.300 0.112 0.000 1.083 83 V CB -0.590 31.288 31.823 0.092 0.000 0.911 83 V HN 0.830 nan 8.190 nan 0.000 0.433 84 W N 1.544 122.843 121.300 -0.002 0.000 3.571 84 W HA 0.600 5.260 4.660 0.000 0.000 0.294 84 W C -1.741 174.791 176.519 0.021 0.000 1.257 84 W CA -0.418 56.931 57.345 0.005 0.000 1.206 84 W CB 1.294 30.756 29.460 0.004 0.000 1.325 84 W HN 0.305 nan 8.180 nan 0.000 0.546 85 Q N 2.787 122.092 119.800 -0.825 0.000 2.416 85 Q HA 0.659 4.999 4.340 0.000 0.000 0.281 85 Q C -0.680 174.464 176.000 -1.427 0.000 1.067 85 Q CA -0.958 54.371 55.803 -0.789 0.000 0.809 85 Q CB 2.078 30.603 28.738 -0.354 0.000 1.418 85 Q HN 0.488 nan 8.270 nan 0.000 0.411 86 S N 0.720 115.854 115.700 -0.943 0.000 2.600 86 S HA 0.318 4.788 4.470 0.000 0.000 0.265 86 S C -1.703 172.670 174.600 -0.378 0.000 1.325 86 S CA -0.685 57.160 58.200 -0.593 0.000 1.002 86 S CB 0.461 63.609 63.200 -0.085 0.000 0.921 86 S HN 0.734 nan 8.310 nan 0.000 0.554 87 P HA 0.228 nan 4.420 nan 0.000 0.261 87 P C -0.072 177.158 177.300 -0.116 0.000 1.268 87 P CA 0.157 63.157 63.100 -0.167 0.000 0.833 87 P CB 0.177 31.818 31.700 -0.099 0.000 1.231 88 V N -0.381 119.470 119.914 -0.106 0.000 2.588 88 V HA 0.821 4.941 4.120 0.000 0.000 0.304 88 V C -1.330 174.703 176.094 -0.102 0.000 1.042 88 V CA -1.034 61.216 62.300 -0.083 0.000 0.877 88 V CB 1.841 33.629 31.823 -0.058 0.000 0.996 88 V HN 0.120 nan 8.190 nan 0.000 0.425 89 A N 4.359 127.127 122.820 -0.087 0.000 2.356 89 A HA 1.019 5.339 4.320 0.000 0.000 0.323 89 A C 0.192 177.739 177.584 -0.062 0.000 1.119 89 A CA -0.029 51.945 52.037 -0.105 0.000 0.790 89 A CB 1.710 20.658 19.000 -0.087 0.000 1.273 89 A HN 1.667 nan 8.150 nan 0.000 0.452 90 G N -0.062 108.696 108.800 -0.069 0.000 3.108 90 G HA2 0.580 4.540 3.960 0.000 0.000 0.268 90 G HA3 0.580 4.540 3.960 0.000 0.000 0.268 90 G C -0.413 174.554 174.900 0.113 0.000 1.361 90 G CA -0.822 44.322 45.100 0.073 0.000 1.047 90 G HN 0.970 nan 8.290 nan 0.000 0.540 91 K N -0.669 119.838 120.400 0.177 0.000 2.276 91 K HA 0.552 4.872 4.320 0.000 0.000 0.259 91 K C 0.228 176.956 176.600 0.214 0.000 1.001 91 K CA -0.054 56.317 56.287 0.140 0.000 0.927 91 K CB 0.761 33.321 32.500 0.101 0.000 0.969 91 K HN 0.502 nan 8.250 nan 0.000 0.490 92 A N 1.310 124.215 122.820 0.141 0.000 2.511 92 A HA 0.456 4.776 4.320 0.000 0.000 0.242 92 A C 0.595 178.286 177.584 0.179 0.000 1.069 92 A CA 0.730 52.869 52.037 0.170 0.000 0.763 92 A CB -0.357 18.701 19.000 0.098 0.000 1.001 92 A HN 0.983 nan 8.150 nan 0.000 0.498 93 G N 1.130 110.092 108.800 0.269 0.000 2.485 93 G HA2 0.412 4.372 3.960 0.000 0.000 0.182 93 G HA3 0.412 4.372 3.960 0.000 0.000 0.182 93 G C -1.031 174.043 174.900 0.290 0.000 1.172 93 G CA -0.679 44.488 45.100 0.111 0.000 0.996 93 G HN 0.889 nan 8.290 nan 0.000 0.496 94 H N -0.712 118.332 119.070 -0.044 0.000 2.495 94 H HA 0.657 5.213 4.556 -0.000 0.000 0.348 94 H C -1.373 173.854 175.328 -0.167 0.000 1.113 94 H CA -0.403 55.660 56.048 0.025 0.000 1.195 94 H CB 2.188 31.960 29.762 0.016 0.000 1.521 94 H HN 0.385 nan 8.280 nan 0.000 0.509 95 Y N 0.514 120.935 120.300 0.202 0.000 2.609 95 Y HA 0.411 4.961 4.550 0.001 0.000 0.342 95 Y C -0.585 175.375 175.900 0.100 0.000 1.058 95 Y CA -0.966 57.216 58.100 0.137 0.000 1.055 95 Y CB 2.126 40.643 38.460 0.095 0.000 1.292 95 Y HN 0.400 nan 8.280 nan 0.000 0.476 96 V N 0.438 120.483 119.914 0.220 0.000 2.841 96 V HA 0.680 4.800 4.120 0.000 0.000 0.310 96 V C -1.546 174.589 176.094 0.067 0.000 1.090 96 V CA -1.069 61.253 62.300 0.037 0.000 0.930 96 V CB 1.827 33.581 31.823 -0.116 0.000 1.014 96 V HN 0.740 nan 8.190 nan 0.000 0.425 97 L N 4.266 125.468 121.223 -0.034 0.000 2.307 97 L HA 0.880 5.220 4.340 0.000 0.000 0.284 97 L C -1.057 175.758 176.870 -0.092 0.000 1.023 97 L CA -0.448 54.363 54.840 -0.048 0.000 0.810 97 L CB 1.618 43.652 42.059 -0.043 0.000 1.231 97 L HN 0.696 nan 8.230 nan 0.000 0.423 98 V N 5.531 125.405 119.914 -0.067 0.000 2.588 98 V HA 0.350 4.470 4.120 0.000 0.000 0.304 98 V C -0.437 175.577 176.094 -0.133 0.000 1.042 98 V CA -0.680 61.579 62.300 -0.069 0.000 0.877 98 V CB 1.796 33.643 31.823 0.041 0.000 0.996 98 V HN 0.632 nan 8.190 nan 0.000 0.425 99 L N 5.174 126.320 121.223 -0.128 0.000 2.260 99 L HA 0.488 4.828 4.340 0.000 0.000 0.289 99 L C 0.045 176.894 176.870 -0.035 0.000 1.057 99 L CA 0.632 55.394 54.840 -0.130 0.000 0.811 99 L CB 0.774 42.796 42.059 -0.061 0.000 1.184 99 L HN 0.733 nan 8.230 nan 0.000 0.429 100 Q N 5.799 125.570 119.800 -0.048 0.000 2.215 100 Q HA 0.387 4.727 4.340 0.000 0.000 0.256 100 Q C -1.835 174.191 176.000 0.044 0.000 0.972 100 Q CA -1.753 54.049 55.803 -0.001 0.000 0.889 100 Q CB 1.321 30.044 28.738 -0.025 0.000 1.281 100 Q HN 0.454 nan 8.270 nan 0.000 0.456 101 P HA -0.155 nan 4.420 nan 0.000 0.222 101 P C 0.252 177.545 177.300 -0.012 0.000 1.147 101 P CA 1.204 64.363 63.100 0.099 0.000 0.790 101 P CB 0.154 31.905 31.700 0.086 0.000 0.780 102 D N -1.566 118.786 120.400 -0.080 0.000 2.336 102 D HA -0.043 4.597 4.640 0.000 0.000 0.229 102 D C 0.839 176.998 176.300 -0.236 0.000 1.061 102 D CA -0.132 53.756 54.000 -0.186 0.000 0.875 102 D CB -0.557 40.161 40.800 -0.137 0.000 0.904 102 D HN 0.004 nan 8.370 nan 0.000 0.525 103 R N -1.724 118.636 120.500 -0.235 0.000 3.804 103 R HA -0.174 4.166 4.340 0.000 0.000 0.459 103 R C -0.559 175.520 176.300 -0.368 0.000 1.009 103 R CA 0.547 56.336 56.100 -0.519 0.000 1.210 103 R CB -1.867 27.974 30.300 -0.764 0.000 1.860 103 R HN 0.222 nan 8.270 nan 0.000 0.526 104 N N 0.035 118.579 118.700 -0.260 0.000 2.524 104 N HA 0.365 5.105 4.740 0.000 0.000 0.283 104 N C -0.918 174.411 175.510 -0.302 0.000 1.142 104 N CA -0.147 52.742 53.050 -0.269 0.000 0.984 104 N CB 1.521 39.887 38.487 -0.202 0.000 1.155 104 N HN 0.045 nan 8.380 nan 0.000 0.467 105 V N 2.715 122.383 119.914 -0.409 0.000 2.409 105 V HA 0.483 4.603 4.120 0.000 0.000 0.291 105 V C -0.436 175.405 176.094 -0.422 0.000 1.020 105 V CA -0.646 61.363 62.300 -0.486 0.000 0.848 105 V CB 1.518 32.847 31.823 -0.823 0.000 0.990 105 V HN 0.373 nan 8.190 nan 0.000 0.430 106 V N 6.094 125.813 119.914 -0.324 0.000 2.789 106 V HA 0.549 4.669 4.120 0.000 0.000 0.311 106 V C -0.372 175.523 176.094 -0.331 0.000 1.073 106 V CA -0.618 61.456 62.300 -0.375 0.000 0.921 106 V CB 2.317 33.852 31.823 -0.480 0.000 1.009 106 V HN 0.663 nan 8.190 nan 0.000 0.426 107 I N 3.942 124.309 120.570 -0.338 0.000 2.336 107 I HA 0.478 4.648 4.170 0.000 0.000 0.292 107 I C -1.108 174.877 176.117 -0.220 0.000 0.991 107 I CA -0.394 60.811 61.300 -0.158 0.000 1.227 107 I CB 1.147 39.101 38.000 -0.076 0.000 1.366 107 I HN 0.534 nan 8.210 nan 0.000 0.466 108 Y N 3.798 124.145 120.300 0.078 0.000 2.468 108 Y HA 0.828 5.378 4.550 0.000 0.000 0.342 108 Y C 0.651 176.632 175.900 0.135 0.000 1.021 108 Y CA -0.486 57.666 58.100 0.086 0.000 1.079 108 Y CB 2.295 40.763 38.460 0.013 0.000 1.226 108 Y HN 0.689 nan 8.280 nan 0.000 0.460 109 G N 1.012 109.935 108.800 0.204 0.000 2.341 109 G HA2 0.232 4.192 3.960 0.000 0.000 0.293 109 G HA3 0.232 4.192 3.960 0.000 0.000 0.293 109 G C -1.829 172.957 174.900 -0.190 0.000 1.298 109 G CA -0.890 44.062 45.100 -0.247 0.000 0.868 109 G HN 0.596 nan 8.290 nan 0.000 0.540 110 D N 0.011 120.181 120.400 -0.382 0.000 2.440 110 D HA 0.578 5.218 4.640 0.000 0.000 0.269 110 D C 0.812 176.954 176.300 -0.263 0.000 1.249 110 D CA 0.313 53.931 54.000 -0.637 0.000 1.055 110 D CB 0.565 41.078 40.800 -0.478 0.000 1.104 110 D HN 1.155 nan 8.370 nan 0.000 0.561 111 A N -0.368 122.340 122.820 -0.187 0.000 2.488 111 A HA 0.264 4.584 4.320 0.000 0.000 0.249 111 A C 0.822 178.388 177.584 -0.030 0.000 1.083 111 A CA -0.426 51.569 52.037 -0.070 0.000 0.768 111 A CB -0.013 18.953 19.000 -0.056 0.000 1.017 111 A HN 0.575 nan 8.150 nan 0.000 0.496 112 L N 2.253 123.496 121.223 0.034 0.000 2.253 112 L HA 0.435 4.775 4.340 0.000 0.000 0.205 112 L C 0.152 177.133 176.870 0.185 0.000 1.078 112 L CA 1.007 55.897 54.840 0.083 0.000 0.805 112 L CB -0.007 42.107 42.059 0.092 0.000 0.963 112 L HN 0.816 nan 8.230 nan 0.000 0.459 113 W N -0.931 120.351 121.300 -0.030 0.000 3.248 113 W HA 0.592 5.252 4.660 0.000 0.000 0.311 113 W C -1.665 174.845 176.519 -0.016 0.000 1.258 113 W CA -0.294 57.037 57.345 -0.023 0.000 1.191 113 W CB 0.906 30.355 29.460 -0.020 0.000 1.389 113 W HN 0.018 nan 8.180 nan 0.000 0.561 114 A N 1.154 123.330 122.820 -1.073 0.000 2.594 114 A HA 0.560 4.880 4.320 0.000 0.000 0.291 114 A C 0.441 177.082 177.584 -1.572 0.000 1.105 114 A CA 0.026 51.452 52.037 -1.018 0.000 0.694 114 A CB 1.183 19.909 19.000 -0.457 0.000 1.291 114 A HN 0.996 nan 8.150 nan 0.000 0.410 115 T N -1.767 112.213 114.554 -0.957 0.000 3.055 115 T HA 0.070 4.420 4.350 0.000 0.000 0.265 115 T C 0.421 174.915 174.700 -0.344 0.000 1.111 115 T CA 1.223 62.977 62.100 -0.576 0.000 1.118 115 T CB -0.485 68.232 68.868 -0.250 0.000 0.909 115 T HN 0.885 nan 8.240 nan 0.000 0.501 116 Q N 1.014 120.622 119.800 -0.318 0.000 2.464 116 Q HA -0.130 4.210 4.340 0.000 0.000 0.304 116 Q C -0.075 175.851 176.000 -0.122 0.000 1.401 116 Q CA 0.819 56.506 55.803 -0.193 0.000 0.806 116 Q CB -2.503 26.135 28.738 -0.167 0.000 1.134 116 Q HN 0.860 nan 8.270 nan 0.000 0.411 117 T N -4.469 110.021 114.554 -0.107 0.000 3.252 117 T HA 0.380 4.730 4.350 0.000 0.000 0.286 117 T C 0.470 175.136 174.700 -0.055 0.000 1.013 117 T CA -0.286 61.772 62.100 -0.069 0.000 0.914 117 T CB 0.490 69.323 68.868 -0.058 0.000 1.131 117 T HN 0.142 nan 8.240 nan 0.000 0.529 118 V N 3.416 123.295 119.914 -0.058 0.000 2.694 118 V HA 0.405 4.525 4.120 0.000 0.000 0.306 118 V C 0.560 176.633 176.094 -0.035 0.000 1.054 118 V CA 0.532 62.804 62.300 -0.047 0.000 1.161 118 V CB -0.514 31.284 31.823 -0.042 0.000 0.916 118 V HN 1.077 nan 8.190 nan 0.000 0.490 119 R N 0.000 120.481 120.500 -0.031 0.000 2.786 119 R HA 0.000 4.340 4.340 0.000 0.000 0.208 119 R CA 0.000 56.086 56.100 -0.024 0.000 0.921 119 R CB 0.000 30.288 30.300 -0.020 0.000 0.687 119 R HN 0.000 nan 8.270 nan 0.000 0.535