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 2vzq_1_B DATA FIRST_RESID 2 DATA SEQUENCE DPVDYQAEDA TIVQGAVESN HAGYTGTGFV NYDNVAGSSV EWTVTVPSAG DATA SEQUENCE TYDVVVRYAN GTTTSRPLDF SVNGSISASG VAFGSTGTWP AWTTKTVRVT DATA SEQUENCE LAAGVNKIKA VATTANGGPN VDKITL 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.328 176.300 0.047 0.000 2.045 2 D CA 0.000 54.022 54.000 0.037 0.000 0.868 2 D CB 0.000 40.811 40.800 0.019 0.000 0.688 3 P HA 0.437 nan 4.420 nan 0.000 0.278 3 P C -0.653 176.651 177.300 0.006 0.000 1.238 3 P CA -0.557 62.578 63.100 0.058 0.000 0.794 3 P CB 0.809 32.547 31.700 0.063 0.000 0.955 4 V N 2.344 122.248 119.914 -0.017 0.000 2.630 4 V HA 0.210 4.319 4.120 -0.018 0.000 0.305 4 V C -0.014 175.921 176.094 -0.266 0.000 1.046 4 V CA -0.647 61.538 62.300 -0.190 0.000 0.934 4 V CB 1.642 33.277 31.823 -0.314 0.000 1.003 4 V HN 0.526 nan 8.190 nan 0.000 0.451 5 D N 2.392 122.619 120.400 -0.287 0.000 2.308 5 D HA 0.291 4.921 4.640 -0.018 0.000 0.251 5 D C -0.955 175.090 176.300 -0.426 0.000 1.127 5 D CA 0.327 54.198 54.000 -0.215 0.000 0.876 5 D CB 0.937 41.679 40.800 -0.097 0.000 1.176 5 D HN 0.443 nan 8.370 nan 0.000 0.446 6 Y N 1.700 122.025 120.300 0.040 0.000 2.478 6 Y HA 0.126 4.664 4.550 -0.020 0.000 0.329 6 Y C 0.693 176.767 175.900 0.289 0.000 0.967 6 Y CA -0.930 57.261 58.100 0.151 0.000 1.255 6 Y CB 0.883 39.429 38.460 0.144 0.000 1.103 6 Y HN -0.002 nan 8.280 nan 0.000 0.497 7 Q N 1.809 121.813 119.800 0.340 0.000 2.311 7 Q HA 0.169 4.498 4.340 -0.018 0.000 0.272 7 Q C 1.049 177.307 176.000 0.430 0.000 1.012 7 Q CA 0.284 56.280 55.803 0.321 0.000 0.891 7 Q CB 1.602 30.438 28.738 0.163 0.000 1.201 7 Q HN 0.941 nan 8.270 nan 0.000 0.391 8 A N 3.862 126.970 122.820 0.480 0.000 1.933 8 A HA -0.216 4.094 4.320 -0.018 0.000 0.218 8 A C 1.684 179.258 177.584 -0.016 0.000 1.175 8 A CA 1.701 53.906 52.037 0.281 0.000 0.628 8 A CB -0.241 18.994 19.000 0.391 0.000 0.814 8 A HN 0.807 nan 8.150 nan 0.000 0.444 9 E N 0.071 120.292 120.200 0.034 0.000 2.338 9 E HA -0.183 4.156 4.350 -0.018 0.000 0.197 9 E C 0.084 176.648 176.600 -0.059 0.000 1.007 9 E CA 1.292 57.661 56.400 -0.052 0.000 0.849 9 E CB -0.431 29.227 29.700 -0.071 0.000 0.774 9 E HN 0.552 nan 8.360 nan 0.000 0.506 10 D N 0.940 121.333 120.400 -0.012 0.000 2.339 10 D HA 0.219 4.848 4.640 -0.018 0.000 0.217 10 D C 0.684 176.952 176.300 -0.053 0.000 1.050 10 D CA 0.397 54.392 54.000 -0.008 0.000 0.856 10 D CB 0.489 41.323 40.800 0.057 0.000 0.922 10 D HN 0.264 nan 8.370 nan 0.000 0.518 11 A N 0.052 122.774 122.820 -0.163 0.000 2.274 11 A HA 0.503 4.812 4.320 -0.018 0.000 0.297 11 A C 0.325 177.740 177.584 -0.281 0.000 1.191 11 A CA -0.307 51.551 52.037 -0.299 0.000 0.889 11 A CB 0.335 18.878 19.000 -0.762 0.000 1.294 11 A HN -0.018 nan 8.150 nan 0.000 0.506 12 T N 1.315 115.690 114.554 -0.299 0.000 2.723 12 T HA 0.458 4.797 4.350 -0.018 0.000 0.297 12 T C -0.216 174.302 174.700 -0.302 0.000 0.925 12 T CA 0.541 62.501 62.100 -0.235 0.000 1.030 12 T CB -0.624 68.141 68.868 -0.172 0.000 0.905 12 T HN 0.337 nan 8.240 nan 0.000 0.502 13 I N 3.407 123.816 120.570 -0.269 0.000 2.359 13 I HA 0.425 4.585 4.170 -0.018 0.000 0.294 13 I C -0.243 175.732 176.117 -0.237 0.000 0.987 13 I CA -0.867 60.252 61.300 -0.302 0.000 1.225 13 I CB 1.572 39.406 38.000 -0.278 0.000 1.366 13 I HN 0.226 nan 8.210 nan 0.000 0.466 14 V N 5.857 125.617 119.914 -0.257 0.000 2.444 14 V HA 0.249 4.358 4.120 -0.018 0.000 0.294 14 V C -0.166 175.817 176.094 -0.184 0.000 1.022 14 V CA -0.512 61.677 62.300 -0.185 0.000 0.850 14 V CB 1.256 32.989 31.823 -0.152 0.000 0.992 14 V HN 0.874 nan 8.190 nan 0.000 0.426 15 Q N 2.277 121.997 119.800 -0.133 0.000 2.454 15 Q HA -0.181 4.148 4.340 -0.018 0.000 0.341 15 Q C 0.370 176.293 176.000 -0.128 0.000 1.437 15 Q CA 0.913 56.654 55.803 -0.103 0.000 0.935 15 Q CB -0.921 27.779 28.738 -0.063 0.000 1.164 15 Q HN 1.107 nan 8.270 nan 0.000 0.373 16 G N -1.172 107.537 108.800 -0.150 0.000 2.600 16 G HA2 0.836 4.785 3.960 -0.018 0.000 0.293 16 G HA3 0.836 4.785 3.960 -0.018 0.000 0.293 16 G C -1.911 172.909 174.900 -0.132 0.000 1.408 16 G CA -0.142 44.867 45.100 -0.152 0.000 0.782 16 G HN 0.553 nan 8.290 nan 0.000 0.482 17 A N -0.610 122.141 122.820 -0.115 0.000 2.455 17 A HA 0.697 5.006 4.320 -0.018 0.000 0.300 17 A C -0.717 176.769 177.584 -0.162 0.000 1.040 17 A CA -0.487 51.474 52.037 -0.127 0.000 0.697 17 A CB 1.816 20.750 19.000 -0.109 0.000 1.265 17 A HN 1.386 nan 8.150 nan 0.000 0.407 18 V N 2.818 122.615 119.914 -0.195 0.000 2.479 18 V HA 0.245 4.354 4.120 -0.018 0.000 0.281 18 V C 0.318 176.185 176.094 -0.378 0.000 1.031 18 V CA 0.628 62.765 62.300 -0.271 0.000 1.038 18 V CB 0.229 31.921 31.823 -0.218 0.000 0.981 18 V HN 0.955 nan 8.190 nan 0.000 0.478 19 E N 2.707 122.505 120.200 -0.671 0.000 2.410 19 E HA 0.675 5.014 4.350 -0.018 0.000 0.269 19 E C -0.419 175.459 176.600 -1.204 0.000 0.937 19 E CA -0.460 55.465 56.400 -0.792 0.000 0.793 19 E CB 2.196 31.522 29.700 -0.624 0.000 1.314 19 E HN 0.650 nan 8.360 nan 0.000 0.447 20 S N -0.221 115.056 115.700 -0.705 0.000 3.022 20 S HA 0.046 4.505 4.470 -0.018 0.000 0.247 20 S C 0.014 174.694 174.600 0.133 0.000 0.845 20 S CA -0.659 57.267 58.200 -0.457 0.000 1.104 20 S CB -0.483 62.471 63.200 -0.410 0.000 1.228 20 S HN 0.563 nan 8.310 nan 0.000 0.532 21 N N 0.872 119.656 118.700 0.141 0.000 2.230 21 N HA 0.059 4.788 4.740 -0.018 0.000 0.202 21 N C -0.516 174.968 175.510 -0.042 0.000 1.119 21 N CA -0.066 53.005 53.050 0.033 0.000 0.851 21 N CB -0.190 38.213 38.487 -0.139 0.000 0.990 21 N HN 0.469 nan 8.380 nan 0.000 0.497 22 H N 0.595 120.003 119.070 0.564 0.000 2.489 22 H HA 0.553 5.099 4.556 -0.017 0.000 0.343 22 H C -0.109 175.558 175.328 0.566 0.000 1.086 22 H CA -1.030 55.271 56.048 0.422 0.000 1.198 22 H CB 1.991 31.880 29.762 0.212 0.000 1.490 22 H HN 0.203 nan 8.280 nan 0.000 0.504 23 A N 1.211 124.315 122.820 0.472 0.000 2.448 23 A HA 0.434 4.743 4.320 -0.018 0.000 0.239 23 A C 1.384 179.213 177.584 0.408 0.000 1.080 23 A CA 0.731 52.957 52.037 0.316 0.000 0.779 23 A CB -0.380 18.728 19.000 0.179 0.000 1.026 23 A HN 1.066 nan 8.150 nan 0.000 0.499 24 G N -1.090 107.776 108.800 0.109 0.000 2.195 24 G HA2 -0.228 3.722 3.960 -0.018 0.000 0.246 24 G HA3 -0.228 3.722 3.960 -0.018 0.000 0.246 24 G C 0.174 174.933 174.900 -0.235 0.000 0.984 24 G CA 0.601 45.775 45.100 0.123 0.000 0.633 24 G HN 1.964 nan 8.290 nan 0.000 0.525 25 Y N 1.715 121.935 120.300 -0.133 0.000 2.385 25 Y HA 0.590 5.130 4.550 -0.016 0.000 0.346 25 Y C 0.877 176.633 175.900 -0.240 0.000 1.270 25 Y CA -0.223 57.563 58.100 -0.523 0.000 1.472 25 Y CB 0.107 38.530 38.460 -0.062 0.000 1.354 25 Y HN 0.473 nan 8.280 nan 0.000 0.611 26 T N -1.322 113.189 114.554 -0.072 0.000 2.949 26 T HA 0.738 5.077 4.350 -0.018 0.000 0.287 26 T C 0.513 175.294 174.700 0.136 0.000 1.034 26 T CA -0.269 61.825 62.100 -0.011 0.000 1.018 26 T CB 1.047 69.878 68.868 -0.062 0.000 1.135 26 T HN 1.888 nan 8.240 nan 0.000 0.532 27 G N 0.913 109.769 108.800 0.093 0.000 2.569 27 G HA2 -0.249 3.700 3.960 -0.018 0.000 0.259 27 G HA3 -0.249 3.700 3.960 -0.018 0.000 0.259 27 G C 0.776 175.789 174.900 0.188 0.000 1.263 27 G CA 0.909 46.075 45.100 0.110 0.000 0.928 27 G HN 1.916 nan 8.290 nan 0.000 0.572 28 T N -1.572 113.059 114.554 0.129 0.000 3.081 28 T HA 0.566 4.905 4.350 -0.018 0.000 0.250 28 T C 1.402 176.074 174.700 -0.047 0.000 1.100 28 T CA 1.421 63.586 62.100 0.108 0.000 1.038 28 T CB 0.395 69.278 68.868 0.025 0.000 0.962 28 T HN 2.410 nan 8.240 nan 0.000 0.516 29 G N 1.082 109.781 108.800 -0.168 0.000 2.539 29 G HA2 0.485 4.434 3.960 -0.018 0.000 0.138 29 G HA3 0.485 4.434 3.960 -0.018 0.000 0.138 29 G C -1.716 173.018 174.900 -0.277 0.000 1.148 29 G CA -0.452 44.204 45.100 -0.740 0.000 1.057 29 G HN 0.647 nan 8.290 nan 0.000 0.511 30 F N -1.875 117.930 119.950 -0.242 0.000 2.817 30 F HA 0.780 5.300 4.527 -0.012 0.000 0.317 30 F C -1.247 174.578 175.800 0.041 0.000 1.168 30 F CA -1.453 56.543 58.000 -0.005 0.000 0.911 30 F CB 1.347 40.457 39.000 0.184 0.000 1.337 30 F HN 0.460 nan 8.300 nan 0.000 0.464 31 V N 2.215 122.353 119.914 0.374 0.000 2.370 31 V HA 0.368 4.477 4.120 -0.018 0.000 0.283 31 V C -0.746 175.612 176.094 0.441 0.000 1.023 31 V CA -0.575 61.859 62.300 0.223 0.000 0.857 31 V CB 1.226 33.107 31.823 0.097 0.000 0.985 31 V HN 0.723 nan 8.190 nan 0.000 0.443 32 N N 4.354 123.210 118.700 0.260 0.000 2.500 32 N HA 0.217 4.947 4.740 -0.018 0.000 0.236 32 N C -0.729 174.901 175.510 0.200 0.000 1.022 32 N CA -0.395 52.821 53.050 0.277 0.000 0.935 32 N CB 0.175 38.758 38.487 0.160 0.000 1.147 32 N HN 0.466 nan 8.380 nan 0.000 0.512 33 Y N 1.459 121.795 120.300 0.059 0.000 2.811 33 Y HA -0.076 4.465 4.550 -0.015 0.000 0.334 33 Y C 0.923 176.824 175.900 0.002 0.000 1.247 33 Y CA 0.460 58.569 58.100 0.015 0.000 1.526 33 Y CB 0.240 38.712 38.460 0.019 0.000 1.284 33 Y HN 0.430 nan 8.280 nan 0.000 0.586 34 D N 2.006 122.461 120.400 0.092 0.000 2.423 34 D HA -0.033 4.597 4.640 -0.018 0.000 0.238 34 D C -0.219 176.141 176.300 0.099 0.000 1.142 34 D CA 0.084 54.122 54.000 0.064 0.000 0.884 34 D CB 0.339 41.148 40.800 0.016 0.000 1.199 34 D HN 0.408 nan 8.370 nan 0.000 0.438 35 N N 0.568 119.311 118.700 0.072 0.000 2.819 35 N HA 0.279 5.009 4.740 -0.018 0.000 0.284 35 N C -0.770 174.774 175.510 0.057 0.000 1.196 35 N CA -0.054 53.039 53.050 0.072 0.000 1.114 35 N CB 0.327 38.852 38.487 0.063 0.000 1.437 35 N HN 0.081 nan 8.380 nan 0.000 0.518 36 V N -0.080 119.872 119.914 0.064 0.000 3.108 36 V HA 0.660 4.769 4.120 -0.018 0.000 0.287 36 V C -1.071 175.057 176.094 0.057 0.000 1.436 36 V CA -1.077 61.252 62.300 0.048 0.000 1.001 36 V CB 1.811 33.653 31.823 0.032 0.000 1.141 36 V HN 0.449 nan 8.190 nan 0.000 0.443 37 A N 3.130 125.976 122.820 0.044 0.000 2.462 37 A HA 0.606 4.916 4.320 -0.018 0.000 0.243 37 A C 1.471 179.079 177.584 0.040 0.000 1.076 37 A CA 0.819 52.882 52.037 0.043 0.000 0.773 37 A CB 0.153 19.173 19.000 0.032 0.000 1.010 37 A HN 2.708 nan 8.150 nan 0.000 0.493 38 G N 0.898 109.724 108.800 0.045 0.000 2.195 38 G HA2 -0.191 3.759 3.960 -0.018 0.000 0.246 38 G HA3 -0.191 3.759 3.960 -0.018 0.000 0.246 38 G C 0.558 175.470 174.900 0.020 0.000 0.984 38 G CA 0.656 45.773 45.100 0.027 0.000 0.633 38 G HN 2.101 nan 8.290 nan 0.000 0.525 39 S N 0.192 115.926 115.700 0.057 0.000 2.552 39 S HA 0.576 5.036 4.470 -0.018 0.000 0.289 39 S C 0.305 174.904 174.600 -0.002 0.000 1.304 39 S CA 0.808 59.023 58.200 0.026 0.000 1.063 39 S CB 1.684 64.959 63.200 0.126 0.000 0.848 39 S HN 2.103 nan 8.310 nan 0.000 0.499 40 S N 0.907 116.441 115.700 -0.277 0.000 2.570 40 S HA 0.736 5.195 4.470 -0.018 0.000 0.270 40 S C -1.175 173.102 174.600 -0.539 0.000 1.149 40 S CA -0.888 57.139 58.200 -0.289 0.000 0.837 40 S CB 1.252 64.379 63.200 -0.122 0.000 1.124 40 S HN 0.853 nan 8.310 nan 0.000 0.465 41 V N 1.148 120.785 119.914 -0.462 0.000 2.789 41 V HA 0.700 4.809 4.120 -0.018 0.000 0.311 41 V C -0.744 175.018 176.094 -0.554 0.000 1.073 41 V CA -0.507 61.406 62.300 -0.647 0.000 0.921 41 V CB 1.691 32.955 31.823 -0.931 0.000 1.009 41 V HN 1.035 nan 8.190 nan 0.000 0.426 42 E N 3.783 123.656 120.200 -0.545 0.000 2.279 42 E HA 0.285 4.624 4.350 -0.018 0.000 0.252 42 E C -1.502 174.956 176.600 -0.235 0.000 0.894 42 E CA -0.531 55.734 56.400 -0.226 0.000 0.785 42 E CB 1.045 30.672 29.700 -0.122 0.000 1.237 42 E HN 0.672 nan 8.360 nan 0.000 0.418 43 W N 2.903 124.191 121.300 -0.021 0.000 2.315 43 W HA 0.259 4.910 4.660 -0.015 0.000 0.316 43 W C -0.163 176.296 176.519 -0.099 0.000 1.211 43 W CA -0.672 56.649 57.345 -0.041 0.000 1.201 43 W CB 1.962 31.392 29.460 -0.050 0.000 1.184 43 W HN 0.370 nan 8.180 nan 0.000 0.544 44 T N 3.157 117.780 114.554 0.115 0.000 2.733 44 T HA 0.341 4.680 4.350 -0.018 0.000 0.294 44 T C 0.078 174.705 174.700 -0.123 0.000 0.956 44 T CA -0.416 61.691 62.100 0.013 0.000 0.987 44 T CB 0.841 69.731 68.868 0.037 0.000 0.920 44 T HN 0.283 nan 8.240 nan 0.000 0.470 45 V N 1.183 120.933 119.914 -0.274 0.000 3.046 45 V HA 1.000 5.110 4.120 -0.018 0.000 0.316 45 V C -0.258 175.731 176.094 -0.174 0.000 1.104 45 V CA -0.800 61.170 62.300 -0.549 0.000 1.006 45 V CB 2.116 33.410 31.823 -0.882 0.000 1.058 45 V HN 0.781 nan 8.190 nan 0.000 0.440 46 T N 1.504 116.036 114.554 -0.037 0.000 2.952 46 T HA 0.740 5.079 4.350 -0.018 0.000 0.305 46 T C -0.979 173.711 174.700 -0.017 0.000 1.064 46 T CA 0.105 62.197 62.100 -0.013 0.000 1.008 46 T CB 1.315 70.205 68.868 0.037 0.000 1.078 46 T HN 2.189 nan 8.240 nan 0.000 0.459 47 V N 3.255 123.121 119.914 -0.080 0.000 2.962 47 V HA 0.794 4.903 4.120 -0.018 0.000 0.313 47 V C -2.199 173.907 176.094 0.020 0.000 1.099 47 V CA -2.170 60.071 62.300 -0.099 0.000 0.971 47 V CB 1.872 33.407 31.823 -0.481 0.000 1.028 47 V HN 0.654 nan 8.190 nan 0.000 0.430 48 P HA 0.092 nan 4.420 nan 0.000 0.231 48 P C 0.408 177.773 177.300 0.109 0.000 1.168 48 P CA 0.991 64.148 63.100 0.095 0.000 0.779 48 P CB 0.371 32.131 31.700 0.100 0.000 0.844 49 S N -1.653 114.153 115.700 0.178 0.000 2.556 49 S HA 0.696 5.155 4.470 -0.018 0.000 0.271 49 S C -0.626 174.100 174.600 0.210 0.000 1.135 49 S CA -0.887 57.404 58.200 0.152 0.000 0.858 49 S CB 1.628 64.893 63.200 0.108 0.000 1.114 49 S HN 0.181 nan 8.310 nan 0.000 0.468 50 A N 1.064 123.964 122.820 0.133 0.000 2.477 50 A HA 0.756 5.065 4.320 -0.018 0.000 0.246 50 A C 0.960 178.624 177.584 0.134 0.000 1.078 50 A CA 0.545 52.662 52.037 0.135 0.000 0.770 50 A CB -0.710 18.335 19.000 0.075 0.000 1.011 50 A HN 2.258 nan 8.150 nan 0.000 0.494 51 G N 0.267 109.173 108.800 0.177 0.000 2.345 51 G HA2 0.433 4.382 3.960 -0.018 0.000 0.285 51 G HA3 0.433 4.382 3.960 -0.018 0.000 0.285 51 G C -0.758 174.203 174.900 0.103 0.000 1.297 51 G CA -0.148 44.990 45.100 0.063 0.000 0.875 51 G HN 0.877 nan 8.290 nan 0.000 0.506 52 T N 1.093 115.625 114.554 -0.036 0.000 2.749 52 T HA 0.613 4.952 4.350 -0.018 0.000 0.287 52 T C -1.107 173.539 174.700 -0.091 0.000 0.970 52 T CA 0.152 62.262 62.100 0.016 0.000 0.980 52 T CB 0.641 69.501 68.868 -0.013 0.000 0.924 52 T HN 0.342 nan 8.240 nan 0.000 0.456 53 Y N 1.147 121.433 120.300 -0.024 0.000 2.387 53 Y HA 0.306 4.847 4.550 -0.016 0.000 0.330 53 Y C 0.671 176.545 175.900 -0.043 0.000 1.133 53 Y CA -1.296 56.789 58.100 -0.026 0.000 1.152 53 Y CB 0.835 39.283 38.460 -0.020 0.000 1.215 53 Y HN 0.495 nan 8.280 nan 0.000 0.466 54 D N 2.227 122.673 120.400 0.078 0.000 2.359 54 D HA 0.147 4.776 4.640 -0.018 0.000 0.250 54 D C -0.766 175.561 176.300 0.046 0.000 1.264 54 D CA 0.187 54.206 54.000 0.031 0.000 0.911 54 D CB 0.725 41.529 40.800 0.007 0.000 1.056 54 D HN 0.142 nan 8.370 nan 0.000 0.499 55 V N 3.831 123.739 119.914 -0.010 0.000 2.353 55 V HA 0.065 4.174 4.120 -0.018 0.000 0.264 55 V C 0.537 176.603 176.094 -0.046 0.000 1.049 55 V CA -0.674 61.599 62.300 -0.045 0.000 0.896 55 V CB 1.325 33.074 31.823 -0.122 0.000 1.025 55 V HN 0.192 nan 8.190 nan 0.000 0.475 56 V N 6.726 126.640 119.914 -0.001 0.000 2.405 56 V HA 0.194 4.303 4.120 -0.018 0.000 0.264 56 V C 0.234 176.365 176.094 0.062 0.000 1.048 56 V CA -0.238 62.084 62.300 0.038 0.000 0.966 56 V CB 1.231 33.083 31.823 0.048 0.000 1.015 56 V HN 0.585 nan 8.190 nan 0.000 0.477 57 V N 6.421 126.425 119.914 0.151 0.000 2.370 57 V HA 0.427 4.537 4.120 -0.018 0.000 0.279 57 V C 0.344 176.671 176.094 0.387 0.000 1.029 57 V CA -0.631 61.818 62.300 0.247 0.000 0.870 57 V CB 1.362 33.428 31.823 0.404 0.000 0.984 57 V HN 0.843 nan 8.190 nan 0.000 0.451 58 R N 4.701 125.389 120.500 0.313 0.000 2.255 58 R HA 0.586 4.915 4.340 -0.018 0.000 0.326 58 R C -1.243 175.355 176.300 0.496 0.000 0.986 58 R CA -0.404 55.888 56.100 0.320 0.000 0.847 58 R CB 0.914 31.303 30.300 0.150 0.000 1.111 58 R HN 0.803 nan 8.270 nan 0.000 0.452 59 Y N 0.839 121.425 120.300 0.477 0.000 2.655 59 Y HA 0.821 5.360 4.550 -0.019 0.000 0.336 59 Y C -1.837 174.250 175.900 0.311 0.000 1.154 59 Y CA -1.255 57.129 58.100 0.474 0.000 1.055 59 Y CB 1.299 39.901 38.460 0.237 0.000 1.295 59 Y HN 0.547 nan 8.280 nan 0.000 0.465 60 A N 2.130 125.018 122.820 0.114 0.000 2.475 60 A HA 0.686 4.995 4.320 -0.018 0.000 0.301 60 A C -1.888 175.700 177.584 0.008 0.000 1.059 60 A CA -0.727 51.151 52.037 -0.264 0.000 0.710 60 A CB 1.624 20.078 19.000 -0.909 0.000 1.288 60 A HN 0.840 nan 8.150 nan 0.000 0.408 61 N N 1.132 119.651 118.700 -0.301 0.000 2.621 61 N HA 0.314 5.043 4.740 -0.018 0.000 0.271 61 N C 0.104 174.997 175.510 -1.029 0.000 1.181 61 N CA 0.275 53.019 53.050 -0.510 0.000 0.805 61 N CB 1.369 39.836 38.487 -0.034 0.000 1.351 61 N HN 0.807 nan 8.380 nan 0.000 0.539 62 G N 1.605 108.988 108.800 -2.361 0.000 3.414 62 G HA2 0.177 4.126 3.960 -0.018 0.000 0.258 62 G HA3 0.177 4.126 3.960 -0.018 0.000 0.258 62 G C 0.247 174.628 174.900 -0.865 0.000 1.348 62 G CA 0.435 44.409 45.100 -1.877 0.000 1.319 62 G HN 0.620 nan 8.290 nan 0.000 0.555 63 T N -4.640 109.598 114.554 -0.527 0.000 2.865 63 T HA 0.455 4.794 4.350 -0.018 0.000 0.294 63 T C 1.149 175.761 174.700 -0.148 0.000 1.119 63 T CA 0.277 62.256 62.100 -0.201 0.000 1.007 63 T CB 1.642 70.481 68.868 -0.047 0.000 1.225 63 T HN 0.082 nan 8.240 nan 0.000 0.515 64 T N -1.396 113.110 114.554 -0.080 0.000 3.148 64 T HA 0.233 4.572 4.350 -0.018 0.000 0.253 64 T C 0.503 175.184 174.700 -0.031 0.000 1.134 64 T CA 0.000 62.066 62.100 -0.057 0.000 1.051 64 T CB -0.513 68.331 68.868 -0.040 0.000 0.959 64 T HN 0.647 nan 8.240 nan 0.000 0.525 65 T N 2.307 116.849 114.554 -0.019 0.000 2.771 65 T HA 0.508 4.848 4.350 -0.018 0.000 0.281 65 T C -0.089 174.618 174.700 0.011 0.000 0.982 65 T CA -0.505 61.597 62.100 0.002 0.000 0.978 65 T CB 1.638 70.517 68.868 0.019 0.000 0.930 65 T HN 0.280 nan 8.240 nan 0.000 0.447 66 S N 2.651 118.359 115.700 0.013 0.000 2.562 66 S HA 0.222 4.681 4.470 -0.018 0.000 0.281 66 S C 0.056 174.684 174.600 0.046 0.000 1.333 66 S CA -0.366 57.850 58.200 0.027 0.000 1.052 66 S CB 0.150 63.356 63.200 0.009 0.000 0.884 66 S HN 0.537 nan 8.310 nan 0.000 0.506 67 R N 4.409 124.956 120.500 0.077 0.000 2.363 67 R HA 0.347 4.677 4.340 -0.018 0.000 0.297 67 R C -2.572 173.802 176.300 0.124 0.000 1.208 67 R CA -1.764 54.378 56.100 0.070 0.000 1.121 67 R CB 1.506 31.830 30.300 0.040 0.000 1.124 67 R HN 0.535 nan 8.270 nan 0.000 0.561 68 P HA 0.219 nan 4.420 nan 0.000 0.277 68 P C -0.720 176.659 177.300 0.132 0.000 1.240 68 P CA -0.265 62.931 63.100 0.160 0.000 0.798 68 P CB 1.378 33.132 31.700 0.090 0.000 0.979 69 L N 1.642 123.001 121.223 0.227 0.000 2.370 69 L HA 0.480 4.809 4.340 -0.018 0.000 0.266 69 L C -0.151 176.796 176.870 0.128 0.000 1.002 69 L CA -0.841 54.039 54.840 0.066 0.000 0.818 69 L CB 1.917 43.889 42.059 -0.145 0.000 1.325 69 L HN 0.166 nan 8.230 nan 0.000 0.418 70 D N 1.573 121.987 120.400 0.022 0.000 2.233 70 D HA 0.462 5.091 4.640 -0.018 0.000 0.240 70 D C -0.838 175.448 176.300 -0.023 0.000 1.074 70 D CA 0.109 54.164 54.000 0.092 0.000 0.838 70 D CB 1.369 42.211 40.800 0.070 0.000 1.124 70 D HN 0.033 nan 8.370 nan 0.000 0.475 71 F N 1.026 121.048 119.950 0.119 0.000 2.422 71 F HA 0.468 4.984 4.527 -0.018 0.000 0.333 71 F C 0.959 176.813 175.800 0.090 0.000 1.095 71 F CA -0.467 57.606 58.000 0.121 0.000 1.038 71 F CB 1.455 40.523 39.000 0.115 0.000 1.156 71 F HN 0.157 nan 8.300 nan 0.000 0.483 72 S N 0.673 116.521 115.700 0.246 0.000 2.570 72 S HA 0.843 5.302 4.470 -0.018 0.000 0.270 72 S C -1.691 172.992 174.600 0.139 0.000 1.149 72 S CA -0.896 57.399 58.200 0.158 0.000 0.837 72 S CB 1.668 64.928 63.200 0.100 0.000 1.124 72 S HN 0.338 nan 8.310 nan 0.000 0.465 73 V N 2.655 122.629 119.914 0.100 0.000 2.483 73 V HA 0.499 4.608 4.120 -0.018 0.000 0.297 73 V C -0.039 176.086 176.094 0.052 0.000 1.027 73 V CA -0.864 61.481 62.300 0.074 0.000 0.855 73 V CB 1.023 32.883 31.823 0.062 0.000 0.995 73 V HN 1.071 nan 8.190 nan 0.000 0.424 74 N N 4.273 122.998 118.700 0.041 0.000 2.699 74 N HA -0.250 4.479 4.740 -0.018 0.000 0.256 74 N C 1.192 176.719 175.510 0.028 0.000 0.993 74 N CA 1.189 54.256 53.050 0.028 0.000 0.759 74 N CB -0.580 37.920 38.487 0.021 0.000 0.906 74 N HN 1.490 nan 8.380 nan 0.000 0.541 75 G N -1.844 106.976 108.800 0.032 0.000 2.176 75 G HA2 -0.288 3.661 3.960 -0.018 0.000 0.253 75 G HA3 -0.288 3.661 3.960 -0.018 0.000 0.253 75 G C -0.042 174.879 174.900 0.035 0.000 0.979 75 G CA 0.426 45.543 45.100 0.029 0.000 0.641 75 G HN 0.492 nan 8.290 nan 0.000 0.530 76 S N -0.050 115.676 115.700 0.043 0.000 2.454 76 S HA 0.641 5.100 4.470 -0.018 0.000 0.306 76 S C 0.103 174.740 174.600 0.062 0.000 1.100 76 S CA -0.553 57.675 58.200 0.046 0.000 1.087 76 S CB 1.836 65.061 63.200 0.041 0.000 1.019 76 S HN 0.645 nan 8.310 nan 0.000 0.480 77 I N 3.192 123.800 120.570 0.063 0.000 2.752 77 I HA 0.004 4.163 4.170 -0.018 0.000 0.289 77 I C 1.048 177.219 176.117 0.089 0.000 1.197 77 I CA 1.121 62.471 61.300 0.082 0.000 1.432 77 I CB 0.721 38.764 38.000 0.072 0.000 1.359 77 I HN 0.674 nan 8.210 nan 0.000 0.571 78 S N 5.312 121.087 115.700 0.124 0.000 2.566 78 S HA 0.544 5.003 4.470 -0.018 0.000 0.234 78 S C 0.139 174.799 174.600 0.100 0.000 1.075 78 S CA 0.340 58.606 58.200 0.111 0.000 0.926 78 S CB 0.336 63.616 63.200 0.134 0.000 0.811 78 S HN 0.806 nan 8.310 nan 0.000 0.518 79 A N 1.013 123.932 122.820 0.165 0.000 2.459 79 A HA 0.723 5.032 4.320 -0.018 0.000 0.296 79 A C -0.805 176.902 177.584 0.206 0.000 1.039 79 A CA -0.446 51.678 52.037 0.145 0.000 0.698 79 A CB 1.714 20.762 19.000 0.080 0.000 1.261 79 A HN 0.079 nan 8.150 nan 0.000 0.405 80 S N 1.385 117.164 115.700 0.132 0.000 2.478 80 S HA 0.574 5.033 4.470 -0.018 0.000 0.312 80 S C 0.717 175.376 174.600 0.098 0.000 1.094 80 S CA 0.711 58.981 58.200 0.116 0.000 1.081 80 S CB 0.721 63.966 63.200 0.075 0.000 1.007 80 S HN 2.646 nan 8.310 nan 0.000 0.475 81 G N 3.161 112.026 108.800 0.110 0.000 2.295 81 G HA2 -0.193 3.756 3.960 -0.018 0.000 0.287 81 G HA3 -0.193 3.756 3.960 -0.018 0.000 0.287 81 G C -0.052 174.890 174.900 0.071 0.000 1.055 81 G CA 0.125 45.274 45.100 0.081 0.000 0.922 81 G HN 1.076 nan 8.290 nan 0.000 0.503 82 V N 0.606 120.602 119.914 0.137 0.000 2.421 82 V HA 0.488 4.597 4.120 -0.018 0.000 0.271 82 V C 1.138 177.198 176.094 -0.057 0.000 1.031 82 V CA 0.153 62.476 62.300 0.038 0.000 1.032 82 V CB 0.706 32.634 31.823 0.175 0.000 1.009 82 V HN 1.153 nan 8.190 nan 0.000 0.477 83 A N 6.191 128.889 122.820 -0.203 0.000 2.362 83 A HA 0.686 4.995 4.320 -0.018 0.000 0.276 83 A C -0.607 176.711 177.584 -0.444 0.000 1.153 83 A CA -0.189 51.744 52.037 -0.174 0.000 0.813 83 A CB -0.104 18.830 19.000 -0.111 0.000 1.081 83 A HN 0.651 nan 8.150 nan 0.000 0.507 84 F N 2.625 122.481 119.950 -0.155 0.000 2.311 84 F HA 0.464 4.982 4.527 -0.016 0.000 0.371 84 F C 1.190 176.926 175.800 -0.107 0.000 1.083 84 F CA -0.167 57.651 58.000 -0.304 0.000 1.113 84 F CB 1.369 40.054 39.000 -0.524 0.000 1.349 84 F HN 0.727 nan 8.300 nan 0.000 0.470 85 G N 0.836 109.671 108.800 0.058 0.000 2.621 85 G HA2 0.232 4.181 3.960 -0.018 0.000 0.271 85 G HA3 0.232 4.181 3.960 -0.018 0.000 0.271 85 G C -0.107 174.857 174.900 0.105 0.000 1.236 85 G CA -0.582 44.556 45.100 0.063 0.000 0.958 85 G HN 0.494 nan 8.290 nan 0.000 0.512 86 S N -1.611 114.094 115.700 0.009 0.000 2.560 86 S HA 0.244 4.704 4.470 -0.018 0.000 0.284 86 S C 1.471 176.024 174.600 -0.077 0.000 1.327 86 S CA 0.438 58.595 58.200 -0.072 0.000 1.055 86 S CB 0.463 63.603 63.200 -0.101 0.000 0.868 86 S HN 0.909 nan 8.310 nan 0.000 0.506 87 T N 1.302 115.742 114.554 -0.190 0.000 3.129 87 T HA 0.486 4.825 4.350 -0.018 0.000 0.267 87 T C 1.404 175.944 174.700 -0.267 0.000 1.018 87 T CA 0.431 62.395 62.100 -0.226 0.000 0.903 87 T CB -0.112 68.564 68.868 -0.321 0.000 1.067 87 T HN 1.269 nan 8.240 nan 0.000 0.549 88 G N 1.941 110.578 108.800 -0.271 0.000 4.148 88 G HA2 -0.300 3.649 3.960 -0.018 0.000 0.221 88 G HA3 -0.300 3.649 3.960 -0.018 0.000 0.221 88 G C 0.395 175.093 174.900 -0.336 0.000 1.373 88 G CA 0.757 45.709 45.100 -0.248 0.000 0.940 88 G HN 1.447 nan 8.290 nan 0.000 0.610 89 T N -3.262 111.066 114.554 -0.376 0.000 2.916 89 T HA 0.551 4.890 4.350 -0.018 0.000 0.292 89 T C 0.631 174.982 174.700 -0.581 0.000 1.055 89 T CA 0.167 62.018 62.100 -0.415 0.000 1.009 89 T CB 1.681 70.421 68.868 -0.212 0.000 1.118 89 T HN 0.409 nan 8.240 nan 0.000 0.497 90 W N 0.430 121.452 121.300 -0.463 0.000 2.363 90 W HA 0.133 4.784 4.660 -0.015 0.000 0.296 90 W C -1.136 174.848 176.519 -0.892 0.000 1.212 90 W CA 0.755 57.629 57.345 -0.786 0.000 1.260 90 W CB -1.498 27.184 29.460 -1.296 0.000 1.131 90 W HN 0.596 nan 8.180 nan 0.000 0.530 91 P HA 0.015 nan 4.420 nan 0.000 0.245 91 P C 0.330 177.397 177.300 -0.389 0.000 1.212 91 P CA 0.965 63.879 63.100 -0.310 0.000 0.774 91 P CB -0.075 31.637 31.700 0.019 0.000 0.999 92 A N -0.106 122.468 122.820 -0.411 0.000 3.063 92 A HA 0.131 4.440 4.320 -0.018 0.000 0.263 92 A C -0.402 176.999 177.584 -0.304 0.000 1.736 92 A CA -0.667 51.208 52.037 -0.270 0.000 1.408 92 A CB -1.563 17.297 19.000 -0.233 0.000 1.108 92 A HN 0.124 nan 8.150 nan 0.000 0.621 93 W N 0.935 122.155 121.300 -0.133 0.000 2.264 93 W HA 0.324 4.974 4.660 -0.017 0.000 0.331 93 W C 0.487 176.875 176.519 -0.219 0.000 1.364 93 W CA 0.733 57.978 57.345 -0.167 0.000 1.253 93 W CB 0.633 30.046 29.460 -0.078 0.000 1.215 93 W HN 0.393 nan 8.180 nan 0.000 0.561 94 T N 1.605 116.059 114.554 -0.166 0.000 2.896 94 T HA 0.555 4.895 4.350 -0.018 0.000 0.297 94 T C -0.153 174.413 174.700 -0.224 0.000 1.108 94 T CA -0.933 60.998 62.100 -0.281 0.000 1.004 94 T CB 1.614 70.169 68.868 -0.521 0.000 1.159 94 T HN 0.321 nan 8.240 nan 0.000 0.499 95 T N -0.453 114.109 114.554 0.012 0.000 2.918 95 T HA 0.801 5.140 4.350 -0.018 0.000 0.286 95 T C -0.890 173.995 174.700 0.309 0.000 1.026 95 T CA -0.954 61.266 62.100 0.200 0.000 1.031 95 T CB 1.947 70.891 68.868 0.127 0.000 1.046 95 T HN 0.638 nan 8.240 nan 0.000 0.479 96 K N 1.036 121.646 120.400 0.351 0.000 2.535 96 K HA 0.451 4.761 4.320 -0.018 0.000 0.251 96 K C -1.305 175.354 176.600 0.099 0.000 0.942 96 K CA -0.517 55.890 56.287 0.200 0.000 0.798 96 K CB 2.132 34.705 32.500 0.122 0.000 1.267 96 K HN 0.763 nan 8.250 nan 0.000 0.434 97 T N 2.637 117.197 114.554 0.009 0.000 2.799 97 T HA 0.362 4.701 4.350 -0.018 0.000 0.286 97 T C -0.708 173.926 174.700 -0.110 0.000 0.973 97 T CA -0.499 61.581 62.100 -0.033 0.000 1.035 97 T CB 1.138 69.992 68.868 -0.024 0.000 0.932 97 T HN 0.252 nan 8.240 nan 0.000 0.469 98 V N 4.703 124.515 119.914 -0.171 0.000 2.487 98 V HA 0.434 4.543 4.120 -0.018 0.000 0.298 98 V C 0.139 176.115 176.094 -0.197 0.000 1.028 98 V CA -1.184 60.948 62.300 -0.281 0.000 0.860 98 V CB 1.690 33.129 31.823 -0.640 0.000 0.991 98 V HN 0.713 nan 8.190 nan 0.000 0.427 99 R N 3.206 123.622 120.500 -0.140 0.000 2.316 99 R HA 0.489 4.818 4.340 -0.018 0.000 0.314 99 R C -0.875 175.389 176.300 -0.060 0.000 1.069 99 R CA -0.150 55.906 56.100 -0.073 0.000 0.959 99 R CB 1.067 31.337 30.300 -0.051 0.000 0.987 99 R HN 0.470 nan 8.270 nan 0.000 0.446 100 V N 2.890 122.801 119.914 -0.004 0.000 2.525 100 V HA 0.200 4.309 4.120 -0.018 0.000 0.299 100 V C 0.047 176.198 176.094 0.095 0.000 1.034 100 V CA -0.798 61.519 62.300 0.028 0.000 0.863 100 V CB 2.308 34.136 31.823 0.009 0.000 0.999 100 V HN 0.690 nan 8.190 nan 0.000 0.423 101 T N 6.869 121.472 114.554 0.081 0.000 2.780 101 T HA 0.656 4.995 4.350 -0.018 0.000 0.294 101 T C -0.295 174.462 174.700 0.094 0.000 0.949 101 T CA 0.026 62.187 62.100 0.102 0.000 1.074 101 T CB 0.293 69.200 68.868 0.065 0.000 0.910 101 T HN 0.353 nan 8.240 nan 0.000 0.501 102 L N 2.088 123.388 121.223 0.130 0.000 2.370 102 L HA 0.762 5.091 4.340 -0.018 0.000 0.266 102 L C 0.331 177.248 176.870 0.078 0.000 1.002 102 L CA -1.393 53.482 54.840 0.059 0.000 0.818 102 L CB 1.788 43.805 42.059 -0.069 0.000 1.325 102 L HN 0.639 nan 8.230 nan 0.000 0.418 103 A N 1.361 124.202 122.820 0.035 0.000 2.304 103 A HA 0.757 5.066 4.320 -0.018 0.000 0.271 103 A C 0.197 177.800 177.584 0.031 0.000 1.091 103 A CA -0.190 51.870 52.037 0.038 0.000 0.812 103 A CB 0.794 19.808 19.000 0.023 0.000 1.056 103 A HN 0.793 nan 8.150 nan 0.000 0.489 104 A N 0.298 123.145 122.820 0.045 0.000 2.498 104 A HA 0.551 4.860 4.320 -0.018 0.000 0.239 104 A C 1.310 178.904 177.584 0.016 0.000 1.068 104 A CA 0.990 53.052 52.037 0.042 0.000 0.766 104 A CB -0.822 18.207 19.000 0.048 0.000 1.003 104 A HN 2.882 nan 8.150 nan 0.000 0.497 105 G N 0.146 108.950 108.800 0.007 0.000 2.481 105 G HA2 -0.004 3.945 3.960 -0.018 0.000 0.230 105 G HA3 -0.004 3.945 3.960 -0.018 0.000 0.230 105 G C -0.126 174.764 174.900 -0.017 0.000 1.210 105 G CA -0.315 44.787 45.100 0.002 0.000 0.936 105 G HN 1.664 nan 8.290 nan 0.000 0.583 106 V N 2.774 122.682 119.914 -0.009 0.000 2.583 106 V HA 0.512 4.622 4.120 -0.018 0.000 0.287 106 V C 0.465 176.541 176.094 -0.030 0.000 1.051 106 V CA -0.186 62.103 62.300 -0.018 0.000 1.010 106 V CB 1.150 32.972 31.823 -0.001 0.000 0.988 106 V HN 0.707 nan 8.190 nan 0.000 0.478 107 N N 3.345 122.013 118.700 -0.054 0.000 2.357 107 N HA 0.497 5.226 4.740 -0.018 0.000 0.284 107 N C -1.301 174.187 175.510 -0.037 0.000 1.236 107 N CA -0.928 52.094 53.050 -0.045 0.000 0.774 107 N CB 3.017 41.463 38.487 -0.069 0.000 1.534 107 N HN 0.527 nan 8.380 nan 0.000 0.478 108 K N 1.368 121.766 120.400 -0.003 0.000 2.323 108 K HA 0.549 4.858 4.320 -0.018 0.000 0.259 108 K C -0.714 175.925 176.600 0.066 0.000 0.947 108 K CA -0.391 55.912 56.287 0.027 0.000 0.819 108 K CB 1.880 34.395 32.500 0.024 0.000 1.109 108 K HN 0.399 nan 8.250 nan 0.000 0.429 109 I N 3.041 123.688 120.570 0.129 0.000 2.339 109 I HA 0.255 4.414 4.170 -0.018 0.000 0.290 109 I C -0.249 176.056 176.117 0.312 0.000 0.994 109 I CA -0.670 60.758 61.300 0.214 0.000 1.191 109 I CB 1.348 39.476 38.000 0.213 0.000 1.343 109 I HN 0.397 nan 8.210 nan 0.000 0.458 110 K N 5.563 126.096 120.400 0.221 0.000 2.206 110 K HA 0.774 5.083 4.320 -0.018 0.000 0.264 110 K C -0.983 175.665 176.600 0.079 0.000 0.967 110 K CA -0.513 55.861 56.287 0.145 0.000 0.844 110 K CB 1.643 34.175 32.500 0.053 0.000 1.099 110 K HN 0.718 nan 8.250 nan 0.000 0.441 111 A N 4.032 126.869 122.820 0.028 0.000 2.285 111 A HA 0.424 4.733 4.320 -0.018 0.000 0.310 111 A C -1.401 176.144 177.584 -0.065 0.000 1.266 111 A CA -0.699 51.159 52.037 -0.298 0.000 0.832 111 A CB 1.352 20.054 19.000 -0.495 0.000 1.163 111 A HN 0.500 nan 8.150 nan 0.000 0.499 112 V N 3.049 122.911 119.914 -0.087 0.000 2.495 112 V HA 0.725 4.834 4.120 -0.018 0.000 0.298 112 V C 0.538 176.655 176.094 0.038 0.000 1.031 112 V CA -0.214 62.107 62.300 0.035 0.000 0.871 112 V CB 1.482 33.310 31.823 0.008 0.000 0.988 112 V HN 1.357 nan 8.190 nan 0.000 0.432 113 A N 3.980 126.870 122.820 0.116 0.000 2.440 113 A HA 0.485 4.794 4.320 -0.018 0.000 0.251 113 A C 1.097 178.707 177.584 0.043 0.000 1.089 113 A CA 0.468 52.533 52.037 0.047 0.000 0.779 113 A CB 0.453 19.505 19.000 0.087 0.000 1.022 113 A HN 1.312 nan 8.150 nan 0.000 0.492 114 T N -1.186 113.387 114.554 0.031 0.000 3.023 114 T HA 0.265 4.605 4.350 -0.018 0.000 0.253 114 T C 0.651 175.371 174.700 0.033 0.000 1.038 114 T CA 0.671 62.792 62.100 0.034 0.000 0.962 114 T CB -0.493 68.398 68.868 0.038 0.000 1.018 114 T HN 1.043 nan 8.240 nan 0.000 0.521 115 T N -1.987 112.587 114.554 0.033 0.000 2.930 115 T HA 0.773 5.113 4.350 -0.018 0.000 0.290 115 T C 1.395 176.117 174.700 0.037 0.000 1.052 115 T CA -0.308 61.812 62.100 0.033 0.000 1.017 115 T CB 1.609 70.497 68.868 0.032 0.000 1.137 115 T HN 0.013 nan 8.240 nan 0.000 0.511 116 A N 1.066 123.907 122.820 0.035 0.000 2.125 116 A HA -0.013 4.296 4.320 -0.018 0.000 0.219 116 A C 1.891 179.502 177.584 0.046 0.000 1.156 116 A CA 0.911 52.970 52.037 0.037 0.000 0.671 116 A CB -0.909 18.110 19.000 0.031 0.000 0.794 116 A HN 0.788 nan 8.150 nan 0.000 0.459 117 N N -0.130 118.599 118.700 0.049 0.000 2.461 117 N HA 0.176 4.906 4.740 -0.018 0.000 0.188 117 N C 1.160 176.712 175.510 0.070 0.000 1.134 117 N CA 0.989 54.077 53.050 0.063 0.000 0.878 117 N CB -0.060 38.466 38.487 0.066 0.000 0.972 117 N HN 0.631 nan 8.380 nan 0.000 0.456 118 G N -0.442 108.395 108.800 0.062 0.000 2.645 118 G HA2 -0.197 3.752 3.960 -0.018 0.000 0.239 118 G HA3 -0.197 3.752 3.960 -0.018 0.000 0.239 118 G C 0.205 175.090 174.900 -0.025 0.000 1.331 118 G CA -0.386 44.761 45.100 0.078 0.000 0.890 118 G HN 0.475 nan 8.290 nan 0.000 0.572 119 G N 0.479 109.171 108.800 -0.179 0.000 2.547 119 G HA2 0.746 4.696 3.960 -0.018 0.000 0.291 119 G HA3 0.746 4.696 3.960 -0.018 0.000 0.291 119 G C -1.815 172.873 174.900 -0.353 0.000 1.211 119 G CA -0.123 44.567 45.100 -0.683 0.000 0.950 119 G HN 0.741 nan 8.290 nan 0.000 0.504 120 P HA 0.090 nan 4.420 nan 0.000 0.274 120 P C -0.501 176.859 177.300 0.101 0.000 1.246 120 P CA -0.716 62.384 63.100 -0.000 0.000 0.795 120 P CB 0.741 32.436 31.700 -0.009 0.000 1.006 121 N N -0.273 118.630 118.700 0.339 0.000 2.458 121 N HA 0.135 4.864 4.740 -0.018 0.000 0.258 121 N C -0.502 175.333 175.510 0.542 0.000 1.219 121 N CA 0.199 53.502 53.050 0.422 0.000 0.902 121 N CB -0.105 38.548 38.487 0.276 0.000 1.076 121 N HN 0.124 nan 8.380 nan 0.000 0.455 122 V N 1.740 122.040 119.914 0.644 0.000 2.444 122 V HA 0.096 4.205 4.120 -0.018 0.000 0.294 122 V C 0.964 177.401 176.094 0.571 0.000 1.022 122 V CA -0.679 61.994 62.300 0.621 0.000 0.850 122 V CB 1.742 33.922 31.823 0.596 0.000 0.992 122 V HN 0.611 nan 8.190 nan 0.000 0.426 123 D N 3.662 124.283 120.400 0.368 0.000 2.120 123 D HA 0.046 4.675 4.640 -0.018 0.000 0.202 123 D C 0.606 177.032 176.300 0.210 0.000 0.972 123 D CA 1.369 55.388 54.000 0.033 0.000 0.837 123 D CB 0.458 40.951 40.800 -0.512 0.000 0.989 123 D HN 0.758 nan 8.370 nan 0.000 0.469 124 K N -1.052 119.509 120.400 0.269 0.000 2.736 124 K HA 0.292 4.601 4.320 -0.018 0.000 0.290 124 K C -1.250 175.408 176.600 0.097 0.000 1.033 124 K CA -0.950 55.499 56.287 0.270 0.000 0.852 124 K CB 0.502 33.090 32.500 0.146 0.000 1.494 124 K HN 0.061 nan 8.250 nan 0.000 0.378 125 I N -1.515 118.965 120.570 -0.150 0.000 2.693 125 I HA 0.669 4.829 4.170 -0.018 0.000 0.303 125 I C -1.164 174.930 176.117 -0.039 0.000 1.025 125 I CA -0.622 60.520 61.300 -0.263 0.000 1.086 125 I CB 2.559 40.133 38.000 -0.710 0.000 1.268 125 I HN 0.596 nan 8.210 nan 0.000 0.440 126 T N 6.543 121.101 114.554 0.007 0.000 2.879 126 T HA 0.743 5.082 4.350 -0.018 0.000 0.290 126 T C -0.534 174.216 174.700 0.083 0.000 0.993 126 T CA -0.537 61.603 62.100 0.067 0.000 0.975 126 T CB 1.527 70.416 68.868 0.035 0.000 0.981 126 T HN 0.757 nan 8.240 nan 0.000 0.439 127 L N 0.000 121.312 121.223 0.148 0.000 2.949 127 L HA 0.000 4.329 4.340 -0.018 0.000 0.249 127 L CA 0.000 54.928 54.840 0.147 0.000 0.813 127 L CB 0.000 42.106 42.059 0.079 0.000 0.961 127 L HN 0.000 nan 8.230 nan 0.000 0.502