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 2zjp_1_N DATA FIRST_RESID 2 DATA SEQUENCE PRAKTGIVRR RRHKKVLKRA KGFWGSRSKQ YRNAFQTLLN AATYEYRDRR DATA SEQUENCE NKKRDFRRLW IQRINAGARL HGMNYSTFIN GLKRANIDLN RKVLADIAAR DATA SEQUENCE EPEAFKALVD ASRNARQ 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.295 177.300 -0.008 0.000 1.155 2 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 2 P CB 0.000 31.696 31.700 -0.007 0.000 0.726 3 R N 1.263 121.758 120.500 -0.009 0.000 2.401 3 R HA 0.587 4.927 4.340 -0.000 0.000 0.299 3 R C -0.404 175.889 176.300 -0.012 0.000 1.064 3 R CA 0.126 56.220 56.100 -0.010 0.000 1.000 3 R CB 0.132 30.427 30.300 -0.009 0.000 0.973 3 R HN 0.558 nan 8.270 nan 0.000 0.438 4 A N 5.812 128.624 122.820 -0.013 0.000 2.842 4 A HA 0.256 4.576 4.320 -0.000 0.000 0.339 4 A C -0.388 177.184 177.584 -0.020 0.000 1.177 4 A CA -0.882 51.146 52.037 -0.016 0.000 0.797 4 A CB 0.260 19.250 19.000 -0.016 0.000 1.094 4 A HN 0.866 nan 8.150 nan 0.000 0.474 5 K N -0.039 120.349 120.400 -0.020 0.000 2.186 5 K HA 0.059 4.379 4.320 -0.000 0.000 0.250 5 K C 1.359 177.940 176.600 -0.031 0.000 1.044 5 K CA 1.169 57.442 56.287 -0.024 0.000 0.795 5 K CB 0.177 32.663 32.500 -0.023 0.000 1.052 5 K HN 0.638 nan 8.250 nan 0.000 0.535 6 T N -2.776 111.755 114.554 -0.038 0.000 3.040 6 T HA 0.164 4.514 4.350 -0.000 0.000 0.266 6 T C 0.871 175.537 174.700 -0.056 0.000 1.005 6 T CA -0.010 62.059 62.100 -0.052 0.000 0.906 6 T CB -0.056 68.773 68.868 -0.065 0.000 1.082 6 T HN 0.639 nan 8.240 nan 0.000 0.531 7 G N 2.839 111.613 108.800 -0.043 0.000 2.472 7 G HA2 0.130 4.090 3.960 -0.000 0.000 0.232 7 G HA3 0.130 4.090 3.960 -0.000 0.000 0.232 7 G C 1.090 175.963 174.900 -0.045 0.000 1.029 7 G CA 0.366 45.443 45.100 -0.039 0.000 0.882 7 G HN 1.521 nan 8.290 nan 0.000 0.455 8 I N -0.499 120.045 120.570 -0.044 0.000 3.626 8 I HA -0.369 3.801 4.170 -0.000 0.000 0.180 8 I C 1.682 177.762 176.117 -0.062 0.000 0.429 8 I CA 2.392 63.666 61.300 -0.044 0.000 1.247 8 I CB -1.598 36.384 38.000 -0.030 0.000 1.065 8 I HN 0.386 nan 8.210 nan 0.000 0.267 9 V N 0.451 120.322 119.914 -0.072 0.000 2.255 9 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 9 V C 2.768 178.778 176.094 -0.140 0.000 1.051 9 V CA 2.766 65.014 62.300 -0.087 0.000 1.018 9 V CB -0.834 30.939 31.823 -0.082 0.000 0.641 9 V HN 0.614 nan 8.190 nan 0.000 0.445 10 R N -0.381 120.010 120.500 -0.182 0.000 2.104 10 R HA -0.078 4.262 4.340 -0.000 0.000 0.219 10 R C 2.574 178.677 176.300 -0.329 0.000 1.150 10 R CA 1.337 57.235 56.100 -0.337 0.000 0.900 10 R CB -0.352 29.750 30.300 -0.329 0.000 0.804 10 R HN 0.293 nan 8.270 nan 0.000 0.448 11 R N 0.106 120.499 120.500 -0.178 0.000 2.301 11 R HA -0.332 4.008 4.340 -0.000 0.000 0.250 11 R C 2.341 178.625 176.300 -0.027 0.000 1.102 11 R CA 2.556 58.630 56.100 -0.044 0.000 0.933 11 R CB -0.665 29.626 30.300 -0.015 0.000 0.955 11 R HN 0.372 nan 8.270 nan 0.000 0.439 12 R N -0.329 120.141 120.500 -0.050 0.000 2.147 12 R HA -0.208 4.132 4.340 -0.000 0.000 0.225 12 R C 2.360 178.649 176.300 -0.018 0.000 1.120 12 R CA 1.794 57.881 56.100 -0.023 0.000 0.891 12 R CB -0.703 29.577 30.300 -0.032 0.000 0.822 12 R HN 0.340 nan 8.270 nan 0.000 0.433 13 R N 0.678 121.130 120.500 -0.080 0.000 2.265 13 R HA -0.317 4.023 4.340 -0.000 0.000 0.256 13 R C 1.925 178.241 176.300 0.026 0.000 1.120 13 R CA 2.505 58.559 56.100 -0.077 0.000 0.956 13 R CB -0.774 29.388 30.300 -0.230 0.000 0.925 13 R HN 0.562 nan 8.270 nan 0.000 0.448 14 H N -0.347 118.668 119.070 -0.091 0.000 2.270 14 H HA -0.040 4.516 4.556 -0.000 0.000 0.299 14 H C 2.356 177.739 175.328 0.092 0.000 1.077 14 H CA 1.579 57.583 56.048 -0.073 0.000 1.294 14 H CB 0.017 29.634 29.762 -0.242 0.000 1.371 14 H HN 0.274 nan 8.280 nan 0.000 0.491 15 K N 1.029 121.537 120.400 0.180 0.000 2.144 15 K HA -0.228 4.092 4.320 -0.000 0.000 0.209 15 K C 2.071 178.737 176.600 0.111 0.000 1.047 15 K CA 1.396 57.754 56.287 0.118 0.000 0.927 15 K CB -0.139 32.401 32.500 0.066 0.000 0.716 15 K HN 0.306 nan 8.250 nan 0.000 0.454 16 K N 0.500 120.968 120.400 0.113 0.000 2.020 16 K HA -0.174 4.146 4.320 -0.000 0.000 0.212 16 K C 2.182 178.854 176.600 0.120 0.000 1.050 16 K CA 1.920 58.266 56.287 0.098 0.000 0.929 16 K CB -0.240 32.320 32.500 0.100 0.000 0.714 16 K HN -0.005 nan 8.250 nan 0.000 0.443 17 V N 1.385 121.426 119.914 0.212 0.000 2.229 17 V HA -0.243 3.877 4.120 -0.000 0.000 0.243 17 V C 2.225 178.399 176.094 0.134 0.000 1.042 17 V CA 1.297 63.735 62.300 0.231 0.000 1.000 17 V CB -0.708 31.395 31.823 0.466 0.000 0.637 17 V HN 0.199 nan 8.190 nan 0.000 0.446 18 L N 0.824 122.160 121.223 0.187 0.000 2.026 18 L HA -0.321 4.019 4.340 -0.000 0.000 0.231 18 L C 2.572 179.440 176.870 -0.002 0.000 1.095 18 L CA 2.731 57.633 54.840 0.103 0.000 0.810 18 L CB -1.064 41.072 42.059 0.129 0.000 0.909 18 L HN 0.507 nan 8.230 nan 0.000 0.444 19 K N -0.978 119.426 120.400 0.007 0.000 2.286 19 K HA -0.210 4.110 4.320 -0.000 0.000 0.203 19 K C 2.100 178.640 176.600 -0.100 0.000 1.045 19 K CA 1.334 57.599 56.287 -0.038 0.000 0.935 19 K CB -0.090 32.406 32.500 -0.007 0.000 0.737 19 K HN 0.367 nan 8.250 nan 0.000 0.460 20 R N 0.291 120.725 120.500 -0.111 0.000 2.096 20 R HA -0.030 4.310 4.340 -0.000 0.000 0.235 20 R C 0.770 176.802 176.300 -0.447 0.000 1.127 20 R CA 0.850 56.840 56.100 -0.183 0.000 0.968 20 R CB -0.353 29.881 30.300 -0.111 0.000 0.861 20 R HN 0.137 nan 8.270 nan 0.000 0.440 21 A N 2.868 125.328 122.820 -0.601 0.000 2.489 21 A HA 0.017 4.337 4.320 -0.000 0.000 0.289 21 A C 0.957 178.202 177.584 -0.564 0.000 1.216 21 A CA 0.013 51.386 52.037 -1.106 0.000 0.883 21 A CB -0.032 18.591 19.000 -0.628 0.000 1.110 21 A HN 0.362 nan 8.150 nan 0.000 0.523 22 K N 2.968 123.071 120.400 -0.496 0.000 2.183 22 K HA 0.158 4.478 4.320 -0.000 0.000 0.218 22 K C 1.541 178.109 176.600 -0.053 0.000 1.025 22 K CA 0.763 56.942 56.287 -0.180 0.000 0.944 22 K CB -0.226 32.210 32.500 -0.107 0.000 0.936 22 K HN 0.432 nan 8.250 nan 0.000 0.460 23 G N 0.891 109.725 108.800 0.057 0.000 2.880 23 G HA2 0.083 4.043 3.960 -0.000 0.000 0.209 23 G HA3 0.083 4.043 3.960 -0.000 0.000 0.209 23 G C -0.037 175.020 174.900 0.261 0.000 1.157 23 G CA -0.492 44.687 45.100 0.131 0.000 0.779 23 G HN 0.062 nan 8.290 nan 0.000 0.539 24 F N -0.021 119.953 119.950 0.041 0.000 2.594 24 F HA 0.030 4.557 4.527 -0.000 0.000 0.384 24 F C 0.752 176.597 175.800 0.075 0.000 1.060 24 F CA -1.242 56.803 58.000 0.075 0.000 1.278 24 F CB 0.125 39.155 39.000 0.051 0.000 0.977 24 F HN 0.209 nan 8.300 nan 0.000 0.576 25 W N 3.504 124.884 121.300 0.133 0.000 2.316 25 W HA 0.464 5.124 4.660 -0.000 0.000 0.321 25 W C 0.720 177.277 176.519 0.063 0.000 1.203 25 W CA 0.723 58.112 57.345 0.072 0.000 1.214 25 W CB 0.891 30.366 29.460 0.025 0.000 1.169 25 W HN 0.976 nan 8.180 nan 0.000 0.561 26 G N 2.272 110.647 108.800 -0.709 0.000 2.622 26 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.272 26 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.272 26 G C 0.961 175.848 174.900 -0.021 0.000 1.308 26 G CA 0.515 45.376 45.100 -0.397 0.000 0.919 26 G HN 1.264 nan 8.290 nan 0.000 0.565 27 S N -0.452 115.287 115.700 0.066 0.000 2.434 27 S HA -0.285 4.185 4.470 -0.000 0.000 0.243 27 S C 2.015 176.677 174.600 0.104 0.000 1.045 27 S CA 2.055 60.297 58.200 0.069 0.000 1.019 27 S CB -0.372 62.877 63.200 0.082 0.000 0.811 27 S HN 0.808 nan 8.310 nan 0.000 0.485 28 R N 1.685 122.282 120.500 0.161 0.000 2.316 28 R HA -0.053 4.287 4.340 -0.000 0.000 0.232 28 R C 1.012 177.518 176.300 0.344 0.000 1.137 28 R CA 1.291 57.516 56.100 0.209 0.000 1.012 28 R CB -0.469 29.925 30.300 0.156 0.000 0.859 28 R HN 0.725 nan 8.270 nan 0.000 0.474 29 S N -1.370 114.454 115.700 0.206 0.000 2.901 29 S HA 0.347 4.817 4.470 -0.000 0.000 0.248 29 S C 0.285 174.907 174.600 0.037 0.000 1.021 29 S CA -0.778 57.500 58.200 0.131 0.000 1.090 29 S CB 0.738 64.009 63.200 0.118 0.000 1.039 29 S HN -0.031 nan 8.310 nan 0.000 0.514 30 K N 0.553 120.979 120.400 0.043 0.000 2.552 30 K HA 0.231 4.551 4.320 -0.000 0.000 0.196 30 K C -0.497 176.121 176.600 0.030 0.000 1.785 30 K CA 0.329 56.627 56.287 0.017 0.000 1.076 30 K CB 0.595 33.089 32.500 -0.011 0.000 1.559 30 K HN 0.515 nan 8.250 nan 0.000 0.591 31 Q N 0.345 120.170 119.800 0.042 0.000 2.325 31 Q HA 0.277 4.617 4.340 -0.000 0.000 0.270 31 Q C -0.143 175.874 176.000 0.028 0.000 1.020 31 Q CA -0.524 55.303 55.803 0.039 0.000 0.785 31 Q CB 1.862 30.620 28.738 0.034 0.000 1.259 31 Q HN -0.036 nan 8.270 nan 0.000 0.452 32 Y N 4.405 124.667 120.300 -0.063 0.000 1.795 32 Y HA -0.455 4.095 4.550 -0.000 0.000 0.207 32 Y C 1.897 177.803 175.900 0.009 0.000 1.043 32 Y CA 2.353 60.392 58.100 -0.101 0.000 0.973 32 Y CB -0.006 38.220 38.460 -0.390 0.000 0.847 32 Y HN 0.650 nan 8.280 nan 0.000 0.548 33 R N -0.070 120.213 120.500 -0.362 0.000 2.293 33 R HA -0.363 3.977 4.340 -0.000 0.000 0.228 33 R C 1.910 178.117 176.300 -0.155 0.000 1.105 33 R CA 2.268 58.212 56.100 -0.261 0.000 0.860 33 R CB -1.735 28.544 30.300 -0.036 0.000 0.923 33 R HN 0.494 nan 8.270 nan 0.000 0.414 34 N N 0.024 118.691 118.700 -0.055 0.000 2.060 34 N HA -0.177 4.563 4.740 -0.000 0.000 0.195 34 N C 1.731 177.247 175.510 0.011 0.000 1.028 34 N CA 2.112 55.161 53.050 -0.002 0.000 0.861 34 N CB -0.396 38.109 38.487 0.030 0.000 1.029 34 N HN 0.426 nan 8.380 nan 0.000 0.428 35 A N -0.101 122.725 122.820 0.009 0.000 1.873 35 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 35 A C 2.205 179.846 177.584 0.095 0.000 1.193 35 A CA 1.731 53.829 52.037 0.102 0.000 0.629 35 A CB -1.288 17.750 19.000 0.064 0.000 0.826 35 A HN 0.479 nan 8.150 nan 0.000 0.447 36 F N 0.315 120.113 119.950 -0.252 0.000 2.051 36 F HA -0.213 4.314 4.527 -0.000 0.000 0.296 36 F C 2.531 178.276 175.800 -0.092 0.000 1.122 36 F CA 2.403 60.275 58.000 -0.213 0.000 1.201 36 F CB -0.630 38.055 39.000 -0.524 0.000 0.978 36 F HN 0.388 nan 8.300 nan 0.000 0.472 37 Q N -0.238 119.636 119.800 0.123 0.000 2.112 37 Q HA -0.230 4.110 4.340 -0.000 0.000 0.206 37 Q C 2.013 177.965 176.000 -0.079 0.000 0.987 37 Q CA 2.568 58.401 55.803 0.050 0.000 0.858 37 Q CB -0.360 28.432 28.738 0.091 0.000 0.905 37 Q HN 0.504 nan 8.270 nan 0.000 0.420 38 T N 1.593 116.109 114.554 -0.064 0.000 2.665 38 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 38 T C 1.653 176.267 174.700 -0.144 0.000 1.035 38 T CA 1.370 63.398 62.100 -0.120 0.000 1.151 38 T CB -0.281 68.468 68.868 -0.199 0.000 0.862 38 T HN 0.319 nan 8.240 nan 0.000 0.438 39 L N 0.700 121.858 121.223 -0.110 0.000 2.651 39 L HA -0.041 4.299 4.340 -0.000 0.000 0.236 39 L C 2.024 178.759 176.870 -0.224 0.000 1.173 39 L CA 0.454 55.218 54.840 -0.126 0.000 0.843 39 L CB -0.661 41.316 42.059 -0.137 0.000 0.964 39 L HN 0.315 nan 8.230 nan 0.000 0.454 40 L N -0.968 120.108 121.223 -0.245 0.000 2.116 40 L HA -0.031 4.309 4.340 -0.000 0.000 0.200 40 L C 2.036 178.775 176.870 -0.217 0.000 1.084 40 L CA 0.677 55.388 54.840 -0.214 0.000 0.766 40 L CB -0.735 41.230 42.059 -0.156 0.000 0.930 40 L HN 0.303 nan 8.230 nan 0.000 0.453 41 N N 1.000 119.559 118.700 -0.235 0.000 2.417 41 N HA -0.166 4.574 4.740 -0.000 0.000 0.187 41 N C 1.654 176.842 175.510 -0.536 0.000 1.027 41 N CA 1.349 54.170 53.050 -0.381 0.000 0.891 41 N CB -0.175 38.120 38.487 -0.321 0.000 0.956 41 N HN 0.348 nan 8.380 nan 0.000 0.442 42 A N 1.519 124.173 122.820 -0.276 0.000 1.840 42 A HA 0.134 4.454 4.320 -0.000 0.000 0.214 42 A C 2.483 180.013 177.584 -0.091 0.000 1.198 42 A CA 1.629 53.590 52.037 -0.128 0.000 0.608 42 A CB -1.066 17.935 19.000 0.003 0.000 0.839 42 A HN 0.258 nan 8.150 nan 0.000 0.443 43 A N -0.575 122.194 122.820 -0.086 0.000 1.906 43 A HA -0.315 4.005 4.320 -0.000 0.000 0.222 43 A C 2.300 179.888 177.584 0.006 0.000 1.282 43 A CA 3.211 55.230 52.037 -0.031 0.000 0.675 43 A CB -1.880 17.079 19.000 -0.068 0.000 0.838 43 A HN 0.507 nan 8.150 nan 0.000 0.469 44 T N -1.143 113.357 114.554 -0.090 0.000 2.624 44 T HA -0.273 4.077 4.350 -0.000 0.000 0.266 44 T C 1.764 176.488 174.700 0.040 0.000 1.050 44 T CA 2.266 64.316 62.100 -0.083 0.000 1.163 44 T CB -0.581 68.118 68.868 -0.282 0.000 0.861 44 T HN 0.543 nan 8.240 nan 0.000 0.443 45 Y N 1.322 121.642 120.300 0.033 0.000 2.130 45 Y HA 0.035 4.585 4.550 -0.000 0.000 0.287 45 Y C 2.472 178.391 175.900 0.031 0.000 1.124 45 Y CA 0.134 58.244 58.100 0.018 0.000 1.118 45 Y CB -1.133 37.329 38.460 0.003 0.000 0.994 45 Y HN 0.345 nan 8.280 nan 0.000 0.497 46 E N -0.551 119.789 120.200 0.234 0.000 2.041 46 E HA -0.376 3.974 4.350 -0.000 0.000 0.227 46 E C 1.997 178.690 176.600 0.155 0.000 1.039 46 E CA 2.121 58.621 56.400 0.166 0.000 0.904 46 E CB -0.834 28.951 29.700 0.141 0.000 0.808 46 E HN 0.416 nan 8.360 nan 0.000 0.510 47 Y N 1.540 121.872 120.300 0.053 0.000 2.029 47 Y HA -0.318 4.232 4.550 -0.000 0.000 0.269 47 Y C 2.160 178.090 175.900 0.049 0.000 1.201 47 Y CA 2.252 60.376 58.100 0.040 0.000 1.115 47 Y CB -0.306 38.167 38.460 0.021 0.000 0.945 47 Y HN -0.003 nan 8.280 nan 0.000 0.497 48 R N -0.080 120.332 120.500 -0.147 0.000 2.285 48 R HA -0.107 4.233 4.340 -0.000 0.000 0.213 48 R C 1.339 177.564 176.300 -0.124 0.000 1.068 48 R CA 1.163 57.136 56.100 -0.212 0.000 1.004 48 R CB -0.292 29.998 30.300 -0.016 0.000 0.873 48 R HN 0.447 nan 8.270 nan 0.000 0.467 49 D N 0.125 120.492 120.400 -0.055 0.000 2.213 49 D HA -0.006 4.634 4.640 -0.000 0.000 0.205 49 D C 1.772 178.049 176.300 -0.039 0.000 0.961 49 D CA 0.559 54.543 54.000 -0.027 0.000 0.853 49 D CB 0.210 41.017 40.800 0.012 0.000 0.967 49 D HN 0.077 nan 8.370 nan 0.000 0.496 50 R N 0.742 121.201 120.500 -0.068 0.000 2.127 50 R HA -0.104 4.236 4.340 -0.000 0.000 0.228 50 R C 2.115 178.372 176.300 -0.072 0.000 1.125 50 R CA 1.108 57.175 56.100 -0.054 0.000 0.904 50 R CB -0.405 29.849 30.300 -0.075 0.000 0.831 50 R HN 0.150 nan 8.270 nan 0.000 0.431 51 R N 0.811 121.218 120.500 -0.155 0.000 2.174 51 R HA -0.189 4.151 4.340 -0.000 0.000 0.253 51 R C 1.767 178.023 176.300 -0.075 0.000 1.165 51 R CA 1.713 57.735 56.100 -0.130 0.000 0.984 51 R CB -1.192 28.984 30.300 -0.207 0.000 0.873 51 R HN 0.395 nan 8.270 nan 0.000 0.456 52 N N 1.297 119.956 118.700 -0.068 0.000 2.148 52 N HA -0.131 4.609 4.740 -0.000 0.000 0.186 52 N C 1.551 177.065 175.510 0.007 0.000 1.031 52 N CA 1.751 54.780 53.050 -0.034 0.000 0.848 52 N CB -0.080 38.384 38.487 -0.039 0.000 1.005 52 N HN 0.399 nan 8.380 nan 0.000 0.427 53 K N 0.567 120.993 120.400 0.043 0.000 2.228 53 K HA -0.198 4.122 4.320 -0.000 0.000 0.205 53 K C 1.694 178.420 176.600 0.211 0.000 1.045 53 K CA 1.197 57.571 56.287 0.145 0.000 0.931 53 K CB -0.171 32.471 32.500 0.238 0.000 0.727 53 K HN 0.153 nan 8.250 nan 0.000 0.458 54 K N 0.940 121.396 120.400 0.093 0.000 2.026 54 K HA -0.093 4.227 4.320 -0.000 0.000 0.208 54 K C 2.338 178.956 176.600 0.031 0.000 1.048 54 K CA 1.668 57.981 56.287 0.044 0.000 0.929 54 K CB -0.081 32.409 32.500 -0.017 0.000 0.713 54 K HN 0.239 nan 8.250 nan 0.000 0.439 55 R N 0.624 121.131 120.500 0.012 0.000 2.092 55 R HA -0.109 4.231 4.340 -0.000 0.000 0.231 55 R C 1.879 178.181 176.300 0.003 0.000 1.119 55 R CA 1.374 57.471 56.100 -0.006 0.000 0.970 55 R CB -0.169 30.120 30.300 -0.018 0.000 0.864 55 R HN 0.172 nan 8.270 nan 0.000 0.440 56 D N 0.233 120.640 120.400 0.012 0.000 2.087 56 D HA -0.151 4.489 4.640 -0.000 0.000 0.192 56 D C 1.651 177.928 176.300 -0.038 0.000 0.993 56 D CA 1.334 55.306 54.000 -0.048 0.000 0.828 56 D CB -0.258 40.472 40.800 -0.117 0.000 0.968 56 D HN 0.057 nan 8.370 nan 0.000 0.448 57 F N 1.102 121.064 119.950 0.020 0.000 2.102 57 F HA -0.077 4.450 4.527 -0.000 0.000 0.298 57 F C 2.401 178.239 175.800 0.063 0.000 1.105 57 F CA 1.051 59.115 58.000 0.108 0.000 1.239 57 F CB -0.187 38.883 39.000 0.116 0.000 0.991 57 F HN -0.147 nan 8.300 nan 0.000 0.474 58 R N -0.004 120.511 120.500 0.024 0.000 2.316 58 R HA -0.182 4.158 4.340 -0.000 0.000 0.232 58 R C 2.121 178.446 176.300 0.042 0.000 1.137 58 R CA 0.999 57.042 56.100 -0.095 0.000 1.012 58 R CB -0.467 29.762 30.300 -0.118 0.000 0.859 58 R HN 0.372 nan 8.270 nan 0.000 0.474 59 R N 0.584 121.119 120.500 0.058 0.000 2.075 59 R HA 0.030 4.370 4.340 -0.000 0.000 0.220 59 R C 2.296 178.631 176.300 0.057 0.000 1.118 59 R CA 0.305 56.415 56.100 0.016 0.000 0.986 59 R CB -0.100 30.186 30.300 -0.025 0.000 0.884 59 R HN 0.108 nan 8.270 nan 0.000 0.439 60 L N 0.485 121.779 121.223 0.118 0.000 1.970 60 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 60 L C 1.680 178.663 176.870 0.188 0.000 1.071 60 L CA 2.039 56.947 54.840 0.113 0.000 0.751 60 L CB -0.965 41.164 42.059 0.117 0.000 0.889 60 L HN 0.301 nan 8.230 nan 0.000 0.432 61 W N 0.618 121.936 121.300 0.030 0.000 2.285 61 W HA -0.285 4.375 4.660 -0.000 0.000 0.333 61 W C 2.660 179.191 176.519 0.020 0.000 1.290 61 W CA 1.645 59.021 57.345 0.051 0.000 1.234 61 W CB -1.319 28.201 29.460 0.100 0.000 1.154 61 W HN 0.110 nan 8.180 nan 0.000 0.463 62 I N -0.111 120.606 120.570 0.245 0.000 2.143 62 I HA -0.443 3.727 4.170 -0.000 0.000 0.245 62 I C 2.461 178.507 176.117 -0.117 0.000 1.068 62 I CA 1.923 63.199 61.300 -0.039 0.000 1.326 62 I CB -0.916 36.865 38.000 -0.365 0.000 1.028 62 I HN 0.223 nan 8.210 nan 0.000 0.412 63 Q N 0.139 119.892 119.800 -0.077 0.000 2.135 63 Q HA -0.222 4.118 4.340 -0.000 0.000 0.204 63 Q C 2.377 178.343 176.000 -0.057 0.000 0.981 63 Q CA 1.485 57.241 55.803 -0.078 0.000 0.856 63 Q CB -0.164 28.538 28.738 -0.061 0.000 0.902 63 Q HN 0.553 nan 8.270 nan 0.000 0.425 64 R N 0.408 120.879 120.500 -0.050 0.000 2.055 64 R HA -0.037 4.303 4.340 -0.000 0.000 0.228 64 R C 2.393 178.622 176.300 -0.119 0.000 1.143 64 R CA 1.204 57.241 56.100 -0.106 0.000 0.945 64 R CB -0.566 29.647 30.300 -0.145 0.000 0.841 64 R HN 0.223 nan 8.270 nan 0.000 0.429 65 I N 2.687 123.236 120.570 -0.034 0.000 2.231 65 I HA -0.399 3.771 4.170 -0.000 0.000 0.251 65 I C 1.659 177.802 176.117 0.044 0.000 1.076 65 I CA 1.750 63.074 61.300 0.040 0.000 1.347 65 I CB -0.636 37.596 38.000 0.388 0.000 1.038 65 I HN 0.391 nan 8.210 nan 0.000 0.429 66 N N 1.177 119.941 118.700 0.106 0.000 2.368 66 N HA 0.082 4.822 4.740 -0.000 0.000 0.178 66 N C 1.587 177.108 175.510 0.018 0.000 1.076 66 N CA 0.881 53.997 53.050 0.111 0.000 0.889 66 N CB -0.378 38.241 38.487 0.220 0.000 1.040 66 N HN 0.278 nan 8.380 nan 0.000 0.463 67 A N 0.188 122.984 122.820 -0.040 0.000 2.225 67 A HA 0.231 4.551 4.320 -0.000 0.000 0.215 67 A C 1.923 179.443 177.584 -0.106 0.000 1.164 67 A CA 1.361 53.356 52.037 -0.070 0.000 0.710 67 A CB -0.774 18.172 19.000 -0.090 0.000 0.780 67 A HN 0.480 nan 8.150 nan 0.000 0.473 68 G N -1.914 106.814 108.800 -0.119 0.000 2.739 68 G HA2 0.310 4.269 3.960 -0.000 0.000 0.200 68 G HA3 0.310 4.269 3.960 -0.000 0.000 0.200 68 G C 1.536 176.494 174.900 0.097 0.000 1.069 68 G CA 0.816 45.844 45.100 -0.120 0.000 0.768 68 G HN 0.577 nan 8.290 nan 0.000 0.565 69 A N 1.537 124.446 122.820 0.149 0.000 1.917 69 A HA -0.073 4.247 4.320 -0.000 0.000 0.219 69 A C 2.287 179.922 177.584 0.084 0.000 1.182 69 A CA 1.570 53.660 52.037 0.088 0.000 0.633 69 A CB -0.362 18.637 19.000 -0.001 0.000 0.819 69 A HN 0.307 nan 8.150 nan 0.000 0.448 70 R N -1.279 119.245 120.500 0.040 0.000 2.276 70 R HA 0.072 4.412 4.340 -0.000 0.000 0.203 70 R C 1.624 177.905 176.300 -0.032 0.000 1.017 70 R CA 0.671 56.784 56.100 0.021 0.000 1.010 70 R CB -0.333 29.977 30.300 0.015 0.000 0.900 70 R HN 0.468 nan 8.270 nan 0.000 0.469 71 L N 0.306 121.459 121.223 -0.116 0.000 2.551 71 L HA -0.067 4.273 4.340 -0.000 0.000 0.228 71 L C 1.304 177.971 176.870 -0.339 0.000 1.153 71 L CA 1.618 56.312 54.840 -0.244 0.000 0.851 71 L CB -0.188 41.666 42.059 -0.343 0.000 0.959 71 L HN 0.149 nan 8.230 nan 0.000 0.451 72 H N -1.923 117.179 119.070 0.052 0.000 2.657 72 H HA 0.477 5.033 4.556 -0.000 0.000 0.262 72 H C 1.526 176.872 175.328 0.029 0.000 0.965 72 H CA 0.753 56.824 56.048 0.038 0.000 1.184 72 H CB 0.796 30.577 29.762 0.031 0.000 1.443 72 H HN 0.206 nan 8.280 nan 0.000 0.462 73 G N -0.269 108.613 108.800 0.137 0.000 2.870 73 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.216 73 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.216 73 G C 0.784 175.737 174.900 0.089 0.000 0.973 73 G CA 0.155 45.309 45.100 0.090 0.000 0.807 73 G HN 0.062 nan 8.290 nan 0.000 0.573 74 M N 0.386 120.053 119.600 0.112 0.000 2.153 74 M HA 0.369 4.849 4.480 -0.000 0.000 0.197 74 M C 0.778 177.146 176.300 0.113 0.000 1.490 74 M CA 0.821 56.191 55.300 0.117 0.000 1.687 74 M CB -0.068 32.627 32.600 0.158 0.000 1.005 74 M HN 0.497 nan 8.290 nan 0.000 0.804 75 N N -1.570 117.215 118.700 0.141 0.000 7.043 75 N HA -0.129 4.611 4.740 -0.000 0.000 0.102 75 N C -0.371 175.278 175.510 0.233 0.000 0.926 75 N CA -0.422 52.723 53.050 0.157 0.000 1.176 75 N CB 0.075 38.642 38.487 0.133 0.000 1.354 75 N HN 0.537 nan 8.380 nan 0.000 1.075 76 Y N 2.331 122.711 120.300 0.134 0.000 2.003 76 Y HA -0.385 4.165 4.550 -0.000 0.000 0.261 76 Y C 2.638 178.673 175.900 0.224 0.000 1.211 76 Y CA 3.860 62.080 58.100 0.200 0.000 1.098 76 Y CB -0.969 37.573 38.460 0.136 0.000 0.925 76 Y HN 0.816 nan 8.280 nan 0.000 0.498 77 S N -1.060 114.775 115.700 0.225 0.000 2.460 77 S HA -0.336 4.134 4.470 -0.000 0.000 0.241 77 S C 1.986 176.596 174.600 0.017 0.000 1.051 77 S CA 3.020 61.280 58.200 0.100 0.000 1.223 77 S CB -1.259 62.019 63.200 0.130 0.000 1.160 77 S HN 0.725 nan 8.310 nan 0.000 0.424 78 T N 2.128 116.722 114.554 0.066 0.000 2.428 78 T HA -0.190 4.160 4.350 -0.000 0.000 0.248 78 T C 1.265 175.986 174.700 0.035 0.000 1.284 78 T CA 1.876 64.004 62.100 0.047 0.000 1.217 78 T CB -1.192 67.722 68.868 0.076 0.000 0.864 78 T HN 0.484 nan 8.240 nan 0.000 0.402 79 F N 1.968 121.883 119.950 -0.058 0.000 2.133 79 F HA -0.340 4.187 4.527 -0.000 0.000 0.285 79 F C 2.023 177.747 175.800 -0.126 0.000 1.111 79 F CA 1.906 59.858 58.000 -0.081 0.000 1.310 79 F CB -0.831 38.146 39.000 -0.037 0.000 0.921 79 F HN 0.122 nan 8.300 nan 0.000 0.517 80 I N 0.626 121.058 120.570 -0.229 0.000 2.118 80 I HA -0.361 3.809 4.170 -0.000 0.000 0.241 80 I C 2.276 178.225 176.117 -0.280 0.000 1.070 80 I CA 2.218 63.301 61.300 -0.361 0.000 1.327 80 I CB -2.094 35.652 38.000 -0.424 0.000 1.034 80 I HN 0.447 nan 8.210 nan 0.000 0.405 81 N N 1.279 119.867 118.700 -0.187 0.000 2.272 81 N HA -0.133 4.607 4.740 -0.000 0.000 0.185 81 N C 1.872 177.293 175.510 -0.149 0.000 1.014 81 N CA 1.657 54.631 53.050 -0.128 0.000 0.870 81 N CB -0.392 38.051 38.487 -0.073 0.000 0.975 81 N HN 0.348 nan 8.380 nan 0.000 0.433 82 G N -0.511 108.165 108.800 -0.205 0.000 2.430 82 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.216 82 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.216 82 G C 1.172 175.915 174.900 -0.263 0.000 1.146 82 G CA 0.314 45.289 45.100 -0.210 0.000 0.793 82 G HN 0.278 nan 8.290 nan 0.000 0.537 83 L N 0.309 121.298 121.223 -0.389 0.000 2.492 83 L HA 0.248 4.588 4.340 -0.000 0.000 0.223 83 L C 2.450 179.201 176.870 -0.199 0.000 1.132 83 L CA 1.005 55.644 54.840 -0.336 0.000 0.850 83 L CB -0.017 41.757 42.059 -0.475 0.000 0.966 83 L HN 0.209 nan 8.230 nan 0.000 0.454 84 K N -0.656 119.639 120.400 -0.175 0.000 2.166 84 K HA -0.081 4.239 4.320 -0.000 0.000 0.201 84 K C 2.175 178.722 176.600 -0.088 0.000 1.052 84 K CA 0.316 56.536 56.287 -0.111 0.000 0.969 84 K CB 0.232 32.674 32.500 -0.096 0.000 0.761 84 K HN -0.056 nan 8.250 nan 0.000 0.459 85 R N 0.885 121.328 120.500 -0.095 0.000 2.139 85 R HA -0.024 4.316 4.340 -0.000 0.000 0.243 85 R C 0.388 176.648 176.300 -0.067 0.000 1.145 85 R CA 1.383 57.439 56.100 -0.072 0.000 0.976 85 R CB -0.425 29.831 30.300 -0.074 0.000 0.866 85 R HN 0.241 nan 8.270 nan 0.000 0.449 86 A N 0.214 122.984 122.820 -0.083 0.000 2.880 86 A HA 0.209 4.529 4.320 -0.000 0.000 0.328 86 A C 0.497 178.042 177.584 -0.065 0.000 1.440 86 A CA -0.442 51.553 52.037 -0.072 0.000 1.068 86 A CB -0.089 18.861 19.000 -0.084 0.000 1.163 86 A HN 0.272 nan 8.150 nan 0.000 0.510 87 N N 2.220 120.890 118.700 -0.050 0.000 2.247 87 N HA -0.229 4.511 4.740 -0.000 0.000 0.189 87 N C 1.400 176.888 175.510 -0.038 0.000 1.009 87 N CA 2.037 55.062 53.050 -0.041 0.000 0.872 87 N CB -0.516 37.953 38.487 -0.030 0.000 0.980 87 N HN 0.778 nan 8.380 nan 0.000 0.436 88 I N -0.236 120.311 120.570 -0.038 0.000 2.091 88 I HA -0.289 3.881 4.170 -0.000 0.000 0.240 88 I C 0.217 176.315 176.117 -0.032 0.000 1.046 88 I CA 1.269 62.550 61.300 -0.032 0.000 1.306 88 I CB -0.486 37.493 38.000 -0.035 0.000 1.018 88 I HN 0.209 nan 8.210 nan 0.000 0.404 89 D N 0.723 121.094 120.400 -0.048 0.000 2.210 89 D HA 0.442 5.082 4.640 -0.000 0.000 0.249 89 D C 0.211 176.485 176.300 -0.043 0.000 1.062 89 D CA 0.045 54.017 54.000 -0.046 0.000 0.891 89 D CB 2.479 43.233 40.800 -0.078 0.000 1.186 89 D HN 0.125 nan 8.370 nan 0.000 0.432 90 L N 2.316 123.530 121.223 -0.016 0.000 3.584 90 L HA 0.037 4.377 4.340 -0.000 0.000 0.354 90 L C 0.826 177.713 176.870 0.028 0.000 1.345 90 L CA -0.162 54.675 54.840 -0.005 0.000 0.970 90 L CB 0.250 42.306 42.059 -0.005 0.000 1.374 90 L HN 0.120 nan 8.230 nan 0.000 0.612 91 N N 0.688 119.418 118.700 0.051 0.000 2.024 91 N HA -0.010 4.730 4.740 -0.000 0.000 0.189 91 N C 0.926 176.514 175.510 0.130 0.000 1.095 91 N CA 0.976 54.087 53.050 0.101 0.000 0.890 91 N CB -0.021 38.549 38.487 0.138 0.000 1.050 91 N HN 0.026 nan 8.380 nan 0.000 0.429 92 R N -1.426 119.186 120.500 0.186 0.000 1.354 92 R HA -0.170 4.170 4.340 -0.000 0.000 0.055 92 R C -0.511 176.010 176.300 0.367 0.000 0.949 92 R CA 1.915 58.158 56.100 0.237 0.000 1.971 92 R CB -1.983 28.399 30.300 0.138 0.000 0.284 92 R HN 0.514 nan 8.270 nan 0.000 0.723 93 K N 2.575 123.165 120.400 0.316 0.000 2.262 93 K HA 0.558 4.878 4.320 -0.000 0.000 0.288 93 K C 0.821 177.794 176.600 0.622 0.000 1.090 93 K CA 0.344 56.952 56.287 0.536 0.000 0.918 93 K CB 1.082 33.689 32.500 0.178 0.000 1.139 93 K HN 0.210 nan 8.250 nan 0.000 0.462 94 V N 0.875 121.192 119.914 0.672 0.000 0.340 94 V HA -0.279 3.841 4.120 -0.000 0.000 0.093 94 V C 1.198 177.326 176.094 0.055 0.000 2.871 94 V CA 0.898 63.255 62.300 0.095 0.000 3.881 94 V CB -1.627 30.277 31.823 0.136 0.000 1.122 94 V HN 0.578 nan 8.190 nan 0.000 1.182 95 L N 1.856 123.212 121.223 0.221 0.000 2.021 95 L HA -0.131 4.209 4.340 -0.000 0.000 0.215 95 L C 2.533 179.488 176.870 0.142 0.000 1.074 95 L CA 3.387 58.384 54.840 0.262 0.000 0.760 95 L CB -0.694 41.606 42.059 0.401 0.000 0.889 95 L HN 0.539 nan 8.230 nan 0.000 0.433 96 A N -1.063 121.794 122.820 0.062 0.000 1.892 96 A HA -0.326 3.994 4.320 -0.000 0.000 0.218 96 A C 2.228 179.667 177.584 -0.243 0.000 1.188 96 A CA 2.194 54.157 52.037 -0.123 0.000 0.631 96 A CB -1.029 17.849 19.000 -0.204 0.000 0.822 96 A HN 0.636 nan 8.150 nan 0.000 0.447 97 D N -0.098 120.140 120.400 -0.270 0.000 2.144 97 D HA -0.103 4.536 4.640 -0.000 0.000 0.200 97 D C 1.909 178.131 176.300 -0.129 0.000 0.978 97 D CA 1.214 55.081 54.000 -0.223 0.000 0.833 97 D CB -0.205 40.458 40.800 -0.229 0.000 0.961 97 D HN 0.526 nan 8.370 nan 0.000 0.470 98 I N 1.099 121.638 120.570 -0.051 0.000 2.194 98 I HA -0.274 3.896 4.170 -0.000 0.000 0.246 98 I C 2.432 178.538 176.117 -0.017 0.000 1.093 98 I CA 1.296 62.614 61.300 0.030 0.000 1.355 98 I CB -0.361 37.732 38.000 0.156 0.000 1.046 98 I HN -0.015 nan 8.210 nan 0.000 0.413 99 A N 0.117 122.817 122.820 -0.199 0.000 2.206 99 A HA 0.260 4.580 4.320 -0.000 0.000 0.211 99 A C 2.233 179.574 177.584 -0.405 0.000 1.158 99 A CA 1.237 52.911 52.037 -0.604 0.000 0.761 99 A CB -0.371 17.637 19.000 -1.655 0.000 0.801 99 A HN 0.450 nan 8.150 nan 0.000 0.473 100 A N -0.797 121.871 122.820 -0.253 0.000 2.108 100 A HA 0.253 4.573 4.320 -0.000 0.000 0.206 100 A C 2.059 179.572 177.584 -0.118 0.000 1.212 100 A CA 0.504 52.428 52.037 -0.189 0.000 0.843 100 A CB 0.136 19.024 19.000 -0.188 0.000 0.902 100 A HN 0.428 nan 8.150 nan 0.000 0.477 101 R N -0.882 119.564 120.500 -0.090 0.000 2.276 101 R HA 0.185 4.525 4.340 -0.000 0.000 0.195 101 R C -0.424 175.864 176.300 -0.020 0.000 0.908 101 R CA 0.291 56.360 56.100 -0.051 0.000 1.083 101 R CB 0.329 30.602 30.300 -0.045 0.000 1.182 101 R HN 0.186 nan 8.270 nan 0.000 0.608 102 E N 1.121 121.320 120.200 -0.003 0.000 2.400 102 E HA 0.183 4.533 4.350 -0.000 0.000 0.232 102 E C -2.155 174.501 176.600 0.093 0.000 0.988 102 E CA -2.064 54.361 56.400 0.042 0.000 0.823 102 E CB 1.517 31.249 29.700 0.054 0.000 1.246 102 E HN -0.029 nan 8.360 nan 0.000 0.441 103 P HA -0.168 nan 4.420 nan 0.000 0.215 103 P C 0.696 178.101 177.300 0.175 0.000 1.157 103 P CA 1.059 64.253 63.100 0.157 0.000 0.863 103 P CB 0.377 32.140 31.700 0.105 0.000 0.787 104 E N -0.495 119.768 120.200 0.106 0.000 2.187 104 E HA -0.221 4.129 4.350 -0.000 0.000 0.199 104 E C 1.875 178.522 176.600 0.078 0.000 1.004 104 E CA 1.498 57.943 56.400 0.076 0.000 0.813 104 E CB -0.475 29.256 29.700 0.051 0.000 0.736 104 E HN 0.238 nan 8.360 nan 0.000 0.468 105 A N 0.110 122.996 122.820 0.110 0.000 1.997 105 A HA 0.012 4.332 4.320 -0.000 0.000 0.212 105 A C 1.778 179.464 177.584 0.169 0.000 1.178 105 A CA 0.013 52.117 52.037 0.113 0.000 0.698 105 A CB -0.287 18.778 19.000 0.108 0.000 0.842 105 A HN 0.243 nan 8.150 nan 0.000 0.458 106 F N 1.239 121.227 119.950 0.063 0.000 2.113 106 F HA -0.095 4.432 4.527 -0.000 0.000 0.297 106 F C 2.139 177.988 175.800 0.081 0.000 1.103 106 F CA 2.034 60.091 58.000 0.094 0.000 1.248 106 F CB -0.209 38.845 39.000 0.090 0.000 0.999 106 F HN 0.206 nan 8.300 nan 0.000 0.475 107 K N 0.328 120.763 120.400 0.057 0.000 2.059 107 K HA -0.260 4.060 4.320 -0.000 0.000 0.212 107 K C 2.224 178.679 176.600 -0.242 0.000 1.050 107 K CA 1.571 57.686 56.287 -0.288 0.000 0.927 107 K CB -0.540 31.817 32.500 -0.238 0.000 0.714 107 K HN 0.321 nan 8.250 nan 0.000 0.447 108 A N 1.205 123.960 122.820 -0.108 0.000 1.892 108 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 108 A C 2.169 179.698 177.584 -0.092 0.000 1.188 108 A CA 1.760 53.749 52.037 -0.080 0.000 0.631 108 A CB -0.746 18.237 19.000 -0.028 0.000 0.822 108 A HN 0.362 nan 8.150 nan 0.000 0.447 109 L N -0.672 120.498 121.223 -0.089 0.000 2.046 109 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 109 L C 2.502 179.329 176.870 -0.071 0.000 1.077 109 L CA 1.146 55.943 54.840 -0.071 0.000 0.747 109 L CB -0.685 41.379 42.059 0.008 0.000 0.896 109 L HN 0.279 nan 8.230 nan 0.000 0.432 110 V N 0.185 120.011 119.914 -0.148 0.000 2.232 110 V HA -0.410 3.710 4.120 -0.000 0.000 0.241 110 V C 2.150 178.203 176.094 -0.067 0.000 1.036 110 V CA 2.345 64.596 62.300 -0.081 0.000 0.993 110 V CB -0.618 31.022 31.823 -0.304 0.000 0.639 110 V HN 0.461 nan 8.190 nan 0.000 0.459 111 D N -0.281 120.040 120.400 -0.131 0.000 2.220 111 D HA -0.232 4.408 4.640 -0.000 0.000 0.198 111 D C 1.984 178.241 176.300 -0.072 0.000 1.001 111 D CA 1.580 55.524 54.000 -0.092 0.000 0.875 111 D CB -0.250 40.486 40.800 -0.108 0.000 0.921 111 D HN 0.461 nan 8.370 nan 0.000 0.454 112 A N -0.450 122.320 122.820 -0.082 0.000 1.940 112 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 112 A C 2.281 179.811 177.584 -0.089 0.000 1.176 112 A CA 2.207 54.196 52.037 -0.080 0.000 0.631 112 A CB -0.908 18.040 19.000 -0.087 0.000 0.814 112 A HN 0.301 nan 8.150 nan 0.000 0.446 113 S N -0.935 114.704 115.700 -0.102 0.000 2.387 113 S HA -0.147 4.323 4.470 -0.000 0.000 0.226 113 S C 2.197 176.758 174.600 -0.065 0.000 1.026 113 S CA 1.204 59.336 58.200 -0.114 0.000 0.972 113 S CB -0.381 62.726 63.200 -0.154 0.000 0.814 113 S HN 0.625 nan 8.310 nan 0.000 0.477 114 R N 1.202 121.678 120.500 -0.040 0.000 2.073 114 R HA 0.007 4.347 4.340 -0.000 0.000 0.234 114 R C 0.748 177.030 176.300 -0.030 0.000 1.134 114 R CA 1.648 57.733 56.100 -0.024 0.000 0.952 114 R CB -0.434 29.857 30.300 -0.015 0.000 0.850 114 R HN 0.388 nan 8.270 nan 0.000 0.433 115 N N 0.013 118.691 118.700 -0.037 0.000 2.482 115 N HA -0.002 4.738 4.740 -0.000 0.000 0.220 115 N C -0.290 175.197 175.510 -0.039 0.000 1.255 115 N CA 0.759 53.789 53.050 -0.034 0.000 0.850 115 N CB 1.208 39.675 38.487 -0.034 0.000 1.127 115 N HN 0.328 nan 8.380 nan 0.000 0.475 116 A N -0.848 121.945 122.820 -0.044 0.000 2.653 116 A HA 0.153 4.473 4.320 -0.000 0.000 0.231 116 A C 1.506 179.061 177.584 -0.048 0.000 1.146 116 A CA -0.358 51.649 52.037 -0.050 0.000 1.024 116 A CB 0.544 19.503 19.000 -0.068 0.000 1.202 116 A HN 0.200 nan 8.150 nan 0.000 0.543 117 R N -0.396 120.081 120.500 -0.038 0.000 2.207 117 R HA 0.348 4.688 4.340 -0.000 0.000 0.184 117 R C 0.384 176.672 176.300 -0.021 0.000 1.280 117 R CA 0.450 56.532 56.100 -0.031 0.000 1.166 117 R CB 0.169 30.453 30.300 -0.026 0.000 1.116 117 R HN 0.475 nan 8.270 nan 0.000 0.494 118 Q N 0.000 119.790 119.800 -0.016 0.000 2.315 118 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 118 Q CA 0.000 55.796 55.803 -0.011 0.000 1.022 118 Q CB 0.000 28.735 28.738 -0.006 0.000 1.108 118 Q HN 0.000 nan 8.270 nan 0.000 0.481