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 3l8u_1_B DATA FIRST_RESID 15 DATA SEQUENCE LGRNHVVLFQ PQIPANTGNI ARTCAATNTS LHIIRPMGFP IDDKKMXXXX DATA SEQUENCE XXXXXXLDVH FYDSLNDFMN ICSGKLHLIT KFANKTYSDE NYDDSEHHYF DATA SEQUENCE LFGREDKGLP EEFMRQHSEK ALRIPVNDQH VRSLNLSNTV CMIVYEALRQ DATA SEQUENCE QDFIGLELSH TYA 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 15 L HA 0.000 nan 4.340 nan 0.000 0.249 15 L C 0.000 176.759 176.870 -0.185 0.000 1.165 15 L CA 0.000 54.868 54.840 0.048 0.000 0.813 15 L CB 0.000 42.157 42.059 0.164 0.000 0.961 16 G N 3.329 111.937 108.800 -0.319 0.000 2.224 16 G HA2 0.343 4.312 3.960 0.016 0.000 0.239 16 G HA3 0.343 4.312 3.960 0.016 0.000 0.239 16 G C -0.344 174.387 174.900 -0.282 0.000 1.240 16 G CA 0.110 44.907 45.100 -0.505 0.000 0.896 16 G HN 0.910 nan 8.290 nan 0.000 0.496 17 R N 1.247 121.569 120.500 -0.296 0.000 2.774 17 R HA 0.281 4.631 4.340 0.016 0.000 0.272 17 R C -0.814 175.418 176.300 -0.114 0.000 1.000 17 R CA -0.932 54.987 56.100 -0.301 0.000 0.906 17 R CB 1.304 31.362 30.300 -0.403 0.000 1.227 17 R HN 0.571 nan 8.270 nan 0.000 0.468 18 N N 1.348 119.936 118.700 -0.187 0.000 2.487 18 N HA 0.322 5.071 4.740 0.016 0.000 0.292 18 N C -1.148 174.200 175.510 -0.271 0.000 1.108 18 N CA -0.229 52.811 53.050 -0.016 0.000 0.956 18 N CB 1.094 39.641 38.487 0.100 0.000 1.176 18 N HN 0.461 nan 8.380 nan 0.000 0.484 19 H N -0.323 118.788 119.070 0.068 0.000 2.771 19 H HA 0.365 4.930 4.556 0.016 0.000 0.361 19 H C -0.822 174.688 175.328 0.304 0.000 1.108 19 H CA -0.624 55.474 56.048 0.082 0.000 1.201 19 H CB 2.057 31.590 29.762 -0.380 0.000 1.681 19 H HN 0.103 nan 8.280 nan 0.000 0.534 20 V N 3.552 123.729 119.914 0.439 0.000 2.435 20 V HA 0.222 4.352 4.120 0.016 0.000 0.290 20 V C -0.081 176.252 176.094 0.398 0.000 1.030 20 V CA -0.671 61.892 62.300 0.438 0.000 0.881 20 V CB 1.770 33.739 31.823 0.244 0.000 0.983 20 V HN 0.441 nan 8.190 nan 0.000 0.445 21 V N 6.665 126.785 119.914 0.343 0.000 2.378 21 V HA 0.483 4.612 4.120 0.016 0.000 0.288 21 V C -0.309 175.882 176.094 0.161 0.000 1.016 21 V CA -0.534 61.822 62.300 0.094 0.000 0.840 21 V CB 1.584 33.194 31.823 -0.354 0.000 0.994 21 V HN 0.611 nan 8.190 nan 0.000 0.431 22 L N 5.084 126.372 121.223 0.108 0.000 2.287 22 L HA 0.519 4.869 4.340 0.016 0.000 0.287 22 L C -0.600 176.331 176.870 0.103 0.000 1.022 22 L CA -0.390 54.530 54.840 0.132 0.000 0.814 22 L CB 1.436 43.538 42.059 0.072 0.000 1.217 22 L HN 0.586 nan 8.230 nan 0.000 0.420 23 F N 4.174 124.112 119.950 -0.019 0.000 2.413 23 F HA 0.195 4.731 4.527 0.015 0.000 0.359 23 F C 0.779 176.568 175.800 -0.018 0.000 1.122 23 F CA -0.401 57.561 58.000 -0.063 0.000 1.160 23 F CB 0.244 39.182 39.000 -0.103 0.000 1.146 23 F HN 0.588 nan 8.300 nan 0.000 0.514 24 Q N 5.116 124.556 119.800 -0.601 0.000 2.431 24 Q HA -0.187 4.162 4.340 0.016 0.000 0.344 24 Q C -2.294 173.577 176.000 -0.215 0.000 1.384 24 Q CA -0.073 55.432 55.803 -0.496 0.000 0.984 24 Q CB -1.504 26.765 28.738 -0.782 0.000 1.204 24 Q HN 0.399 nan 8.270 nan 0.000 0.392 25 P HA -0.128 nan 4.420 nan 0.000 0.266 25 P C 0.189 177.555 177.300 0.110 0.000 1.195 25 P CA 0.482 63.614 63.100 0.052 0.000 0.768 25 P CB 0.799 32.572 31.700 0.122 0.000 0.838 26 Q N 1.343 121.257 119.800 0.189 0.000 2.353 26 Q HA 0.243 4.592 4.340 0.016 0.000 0.240 26 Q C 0.404 176.605 176.000 0.334 0.000 0.868 26 Q CA 0.583 56.519 55.803 0.221 0.000 0.944 26 Q CB 0.697 29.499 28.738 0.106 0.000 1.104 26 Q HN 0.488 nan 8.270 nan 0.000 0.531 27 I N 2.945 123.636 120.570 0.203 0.000 2.355 27 I HA 0.192 4.371 4.170 0.016 0.000 0.288 27 I C -1.751 174.166 176.117 -0.334 0.000 0.999 27 I CA -2.111 59.174 61.300 -0.025 0.000 1.163 27 I CB 1.249 39.231 38.000 -0.031 0.000 1.316 27 I HN -0.227 nan 8.210 nan 0.000 0.454 28 P HA -0.161 nan 4.420 nan 0.000 0.215 28 P C 1.544 178.545 177.300 -0.499 0.000 1.157 28 P CA 1.606 63.981 63.100 -1.209 0.000 0.874 28 P CB 0.393 31.523 31.700 -0.951 0.000 0.790 29 A N -0.422 122.220 122.820 -0.297 0.000 1.933 29 A HA -0.233 4.097 4.320 0.016 0.000 0.218 29 A C 2.170 179.675 177.584 -0.131 0.000 1.175 29 A CA 1.822 53.754 52.037 -0.174 0.000 0.628 29 A CB -1.417 17.509 19.000 -0.124 0.000 0.814 29 A HN 0.124 nan 8.150 nan 0.000 0.444 30 N N -0.162 118.467 118.700 -0.119 0.000 2.084 30 N HA -0.111 4.638 4.740 0.016 0.000 0.190 30 N C 1.727 177.199 175.510 -0.063 0.000 1.030 30 N CA 2.025 55.028 53.050 -0.078 0.000 0.849 30 N CB -0.846 37.612 38.487 -0.048 0.000 1.012 30 N HN 0.480 nan 8.380 nan 0.000 0.423 31 T N -0.039 114.490 114.554 -0.042 0.000 2.821 31 T HA -0.038 4.321 4.350 0.016 0.000 0.267 31 T C 1.875 176.573 174.700 -0.003 0.000 1.046 31 T CA 1.287 63.406 62.100 0.033 0.000 1.139 31 T CB -0.594 68.419 68.868 0.243 0.000 0.871 31 T HN 0.394 nan 8.240 nan 0.000 0.454 32 G N 1.848 110.617 108.800 -0.052 0.000 2.422 32 G HA2 -0.228 3.741 3.960 0.016 0.000 0.218 32 G HA3 -0.228 3.741 3.960 0.016 0.000 0.218 32 G C 1.684 176.561 174.900 -0.039 0.000 1.146 32 G CA 0.504 45.579 45.100 -0.042 0.000 0.769 32 G HN 0.380 nan 8.290 nan 0.000 0.547 33 N N 0.562 119.231 118.700 -0.052 0.000 2.188 33 N HA -0.007 4.742 4.740 0.016 0.000 0.184 33 N C 2.233 177.716 175.510 -0.046 0.000 1.018 33 N CA 0.604 53.626 53.050 -0.048 0.000 0.858 33 N CB -0.166 38.286 38.487 -0.057 0.000 0.989 33 N HN 0.343 nan 8.380 nan 0.000 0.426 34 I N 1.104 121.640 120.570 -0.057 0.000 2.226 34 I HA -0.223 3.956 4.170 0.016 0.000 0.245 34 I C 2.304 178.398 176.117 -0.037 0.000 1.100 34 I CA 0.908 62.167 61.300 -0.068 0.000 1.374 34 I CB -0.263 37.679 38.000 -0.096 0.000 1.057 34 I HN 0.042 nan 8.210 nan 0.000 0.413 35 A N 0.906 123.714 122.820 -0.021 0.000 1.908 35 A HA -0.277 4.053 4.320 0.016 0.000 0.218 35 A C 2.447 180.026 177.584 -0.007 0.000 1.181 35 A CA 2.055 54.086 52.037 -0.010 0.000 0.627 35 A CB -0.711 18.290 19.000 0.002 0.000 0.818 35 A HN 0.412 nan 8.150 nan 0.000 0.445 36 R N -0.825 119.671 120.500 -0.008 0.000 2.073 36 R HA -0.131 4.218 4.340 0.016 0.000 0.234 36 R C 2.136 178.444 176.300 0.013 0.000 1.134 36 R CA 2.172 58.273 56.100 0.001 0.000 0.952 36 R CB -0.847 29.450 30.300 -0.005 0.000 0.850 36 R HN 0.442 nan 8.270 nan 0.000 0.433 37 T N 0.477 115.037 114.554 0.011 0.000 2.665 37 T HA -0.218 4.141 4.350 0.016 0.000 0.268 37 T C 2.056 176.767 174.700 0.018 0.000 1.035 37 T CA 1.614 63.736 62.100 0.036 0.000 1.151 37 T CB -0.498 68.381 68.868 0.019 0.000 0.862 37 T HN 0.421 nan 8.240 nan 0.000 0.438 38 C N 1.593 120.891 119.300 -0.005 0.000 2.413 38 C HA 0.019 4.489 4.460 0.016 0.000 0.276 38 C C 3.247 178.237 174.990 0.000 0.000 1.248 38 C CA 0.388 59.400 59.018 -0.010 0.000 1.742 38 C CB -1.496 26.237 27.740 -0.011 0.000 2.017 38 C HN 0.673 nan 8.230 nan 0.000 0.481 39 A N 0.273 123.098 122.820 0.008 0.000 1.972 39 A HA 0.112 4.441 4.320 0.016 0.000 0.219 39 A C 2.307 179.909 177.584 0.030 0.000 1.169 39 A CA 1.909 53.957 52.037 0.017 0.000 0.635 39 A CB -0.704 18.305 19.000 0.014 0.000 0.810 39 A HN 0.592 nan 8.150 nan 0.000 0.446 40 A N -0.627 122.217 122.820 0.039 0.000 2.066 40 A HA 0.039 4.368 4.320 0.016 0.000 0.218 40 A C 2.096 179.718 177.584 0.062 0.000 1.157 40 A CA 2.044 54.119 52.037 0.063 0.000 0.670 40 A CB -0.679 18.381 19.000 0.099 0.000 0.804 40 A HN 0.755 nan 8.150 nan 0.000 0.453 41 T N -5.017 109.550 114.554 0.022 0.000 3.044 41 T HA 0.159 4.518 4.350 0.016 0.000 0.260 41 T C 0.346 175.049 174.700 0.005 0.000 1.019 41 T CA 0.286 62.366 62.100 -0.033 0.000 0.921 41 T CB -0.138 68.626 68.868 -0.173 0.000 1.053 41 T HN 0.335 nan 8.240 nan 0.000 0.533 42 N N 1.161 119.885 118.700 0.041 0.000 2.747 42 N HA -0.116 4.633 4.740 0.016 0.000 0.249 42 N C -0.779 174.734 175.510 0.005 0.000 1.107 42 N CA 1.114 54.216 53.050 0.088 0.000 0.707 42 N CB -2.041 36.581 38.487 0.225 0.000 1.054 42 N HN 0.539 nan 8.380 nan 0.000 0.555 43 T N 0.356 114.886 114.554 -0.039 0.000 2.799 43 T HA 0.403 4.762 4.350 0.016 0.000 0.286 43 T C 0.585 175.244 174.700 -0.069 0.000 0.973 43 T CA -0.300 61.748 62.100 -0.087 0.000 1.035 43 T CB 1.435 70.270 68.868 -0.056 0.000 0.932 43 T HN 0.032 nan 8.240 nan 0.000 0.469 44 S N 2.266 117.895 115.700 -0.120 0.000 2.580 44 S HA 0.474 4.953 4.470 0.016 0.000 0.274 44 S C -0.365 174.302 174.600 0.111 0.000 1.329 44 S CA -0.716 57.483 58.200 -0.001 0.000 1.036 44 S CB 0.508 63.768 63.200 0.101 0.000 0.919 44 S HN 0.518 nan 8.310 nan 0.000 0.515 45 L N 3.830 125.060 121.223 0.012 0.000 2.341 45 L HA 0.512 4.861 4.340 0.016 0.000 0.278 45 L C -1.052 175.770 176.870 -0.080 0.000 1.005 45 L CA -0.086 54.776 54.840 0.037 0.000 0.818 45 L CB 1.029 43.070 42.059 -0.031 0.000 1.259 45 L HN 0.679 nan 8.230 nan 0.000 0.418 46 H N 6.068 125.230 119.070 0.153 0.000 2.589 46 H HA 0.542 5.108 4.556 0.015 0.000 0.351 46 H C -1.099 174.254 175.328 0.041 0.000 1.074 46 H CA -0.563 55.617 56.048 0.220 0.000 1.203 46 H CB 2.354 32.297 29.762 0.303 0.000 1.558 46 H HN 0.518 nan 8.280 nan 0.000 0.522 47 I N 4.252 124.884 120.570 0.104 0.000 2.447 47 I HA 0.144 4.324 4.170 0.016 0.000 0.287 47 I C -0.344 175.876 176.117 0.172 0.000 1.023 47 I CA -0.747 60.554 61.300 0.002 0.000 1.083 47 I CB 1.989 39.846 38.000 -0.239 0.000 1.245 47 I HN 0.350 nan 8.210 nan 0.000 0.434 48 I N 6.174 126.804 120.570 0.100 0.000 2.352 48 I HA 0.329 4.509 4.170 0.016 0.000 0.290 48 I C 0.653 176.768 176.117 -0.003 0.000 1.036 48 I CA -0.314 61.055 61.300 0.114 0.000 1.336 48 I CB 0.365 38.427 38.000 0.103 0.000 1.407 48 I HN 0.533 nan 8.210 nan 0.000 0.497 49 R N 6.914 127.452 120.500 0.064 0.000 2.615 49 R HA 0.360 4.709 4.340 0.016 0.000 0.270 49 R C -2.195 174.046 176.300 -0.098 0.000 1.081 49 R CA -1.167 54.929 56.100 -0.007 0.000 1.154 49 R CB 0.238 30.562 30.300 0.039 0.000 1.063 49 R HN 0.420 nan 8.270 nan 0.000 0.519 50 P HA 0.174 nan 4.420 nan 0.000 0.290 50 P C -0.625 176.550 177.300 -0.207 0.000 1.275 50 P CA -0.432 62.584 63.100 -0.140 0.000 0.841 50 P CB 0.892 32.522 31.700 -0.117 0.000 1.042 51 M N 0.979 120.433 119.600 -0.244 0.000 2.226 51 M HA 0.212 4.701 4.480 0.016 0.000 0.324 51 M C 1.765 177.854 176.300 -0.351 0.000 1.112 51 M CA 0.215 55.279 55.300 -0.394 0.000 1.176 51 M CB 0.158 32.346 32.600 -0.686 0.000 1.430 51 M HN 0.500 nan 8.290 nan 0.000 0.462 52 G N 1.636 110.268 108.800 -0.281 0.000 2.920 52 G HA2 0.220 4.189 3.960 0.016 0.000 0.208 52 G HA3 0.220 4.189 3.960 0.016 0.000 0.208 52 G C -0.253 174.672 174.900 0.042 0.000 1.159 52 G CA 0.024 45.083 45.100 -0.067 0.000 0.784 52 G HN 0.652 nan 8.290 nan 0.000 0.535 53 F N -0.949 118.993 119.950 -0.013 0.000 2.613 53 F HA 0.712 5.249 4.527 0.015 0.000 0.310 53 F C -2.687 173.108 175.800 -0.008 0.000 1.085 53 F CA -3.661 54.333 58.000 -0.009 0.000 0.945 53 F CB 0.595 39.591 39.000 -0.007 0.000 1.298 53 F HN -0.225 nan 8.300 nan 0.000 0.455 54 P HA 0.258 nan 4.420 nan 0.000 0.275 54 P C -0.548 176.879 177.300 0.212 0.000 1.228 54 P CA -0.206 62.963 63.100 0.115 0.000 0.786 54 P CB 1.272 33.023 31.700 0.084 0.000 0.927 55 I N 2.606 123.240 120.570 0.106 0.000 2.322 55 I HA 0.132 4.311 4.170 0.016 0.000 0.292 55 I C 0.609 176.774 176.117 0.080 0.000 1.060 55 I CA 0.221 61.597 61.300 0.127 0.000 1.309 55 I CB -0.084 37.949 38.000 0.055 0.000 1.415 55 I HN 0.347 nan 8.210 nan 0.000 0.492 56 D N 5.737 126.188 120.400 0.085 0.000 2.441 56 D HA 0.066 4.715 4.640 0.016 0.000 0.231 56 D C 0.688 177.007 176.300 0.032 0.000 1.073 56 D CA -0.267 53.760 54.000 0.046 0.000 0.850 56 D CB 1.595 42.419 40.800 0.039 0.000 1.062 56 D HN 0.439 nan 8.370 nan 0.000 0.524 57 D N 3.386 123.799 120.400 0.021 0.000 2.117 57 D HA -0.207 4.443 4.640 0.016 0.000 0.197 57 D C 2.013 178.318 176.300 0.010 0.000 0.987 57 D CA 1.304 55.314 54.000 0.015 0.000 0.829 57 D CB 0.250 41.055 40.800 0.008 0.000 0.961 57 D HN 0.592 nan 8.370 nan 0.000 0.460 58 K N 0.613 121.016 120.400 0.006 0.000 2.103 58 K HA -0.167 4.163 4.320 0.016 0.000 0.207 58 K C 1.705 178.305 176.600 -0.000 0.000 1.048 58 K CA 1.254 57.542 56.287 0.002 0.000 0.930 58 K CB -0.165 32.335 32.500 0.000 0.000 0.716 58 K HN 0.009 nan 8.250 nan 0.000 0.444 59 K N 0.365 120.766 120.400 0.001 0.000 2.486 59 K HA 0.065 4.394 4.320 0.016 0.000 0.194 59 K C 0.047 176.644 176.600 -0.005 0.000 1.033 59 K CA 0.565 56.849 56.287 -0.006 0.000 1.004 59 K CB -0.410 32.083 32.500 -0.011 0.000 0.798 59 K HN 0.203 nan 8.250 nan 0.000 0.495 72 D N 3.743 124.101 120.400 -0.070 0.000 2.422 72 D HA 0.504 5.153 4.640 0.016 0.000 0.227 72 D C -1.022 175.106 176.300 -0.288 0.000 1.190 72 D CA 0.206 54.123 54.000 -0.138 0.000 0.905 72 D CB 0.627 41.408 40.800 -0.032 0.000 1.034 72 D HN 0.286 nan 8.370 nan 0.000 0.507 73 V N 5.099 124.763 119.914 -0.415 0.000 2.555 73 V HA 0.428 4.558 4.120 0.016 0.000 0.302 73 V C -0.200 175.495 176.094 -0.665 0.000 1.038 73 V CA -0.807 61.225 62.300 -0.446 0.000 0.887 73 V CB 1.937 33.610 31.823 -0.250 0.000 0.991 73 V HN 0.560 nan 8.190 nan 0.000 0.434 74 H N 3.530 122.401 119.070 -0.332 0.000 2.717 74 H HA 0.563 5.128 4.556 0.015 0.000 0.366 74 H C -1.442 173.642 175.328 -0.408 0.000 1.132 74 H CA -0.392 55.505 56.048 -0.252 0.000 1.180 74 H CB 2.159 31.837 29.762 -0.140 0.000 1.678 74 H HN 0.476 nan 8.280 nan 0.000 0.537 75 F N 1.232 121.058 119.950 -0.207 0.000 2.538 75 F HA 0.444 4.980 4.527 0.016 0.000 0.325 75 F C -0.627 174.889 175.800 -0.473 0.000 1.066 75 F CA -0.700 57.197 58.000 -0.171 0.000 0.946 75 F CB 1.609 40.553 39.000 -0.094 0.000 1.199 75 F HN 0.365 nan 8.300 nan 0.000 0.473 76 Y N 0.314 120.773 120.300 0.266 0.000 2.457 76 Y HA 0.242 4.802 4.550 0.016 0.000 0.343 76 Y C 0.395 176.378 175.900 0.138 0.000 0.994 76 Y CA -1.083 57.133 58.100 0.194 0.000 1.031 76 Y CB 1.357 39.945 38.460 0.214 0.000 1.246 76 Y HN 0.492 nan 8.280 nan 0.000 0.449 77 D N 0.832 121.368 120.400 0.227 0.000 2.263 77 D HA -0.050 4.600 4.640 0.016 0.000 0.208 77 D C 0.264 176.652 176.300 0.147 0.000 0.971 77 D CA 1.511 55.596 54.000 0.142 0.000 0.867 77 D CB 0.236 41.098 40.800 0.105 0.000 0.929 77 D HN 0.470 nan 8.370 nan 0.000 0.492 78 S N -1.915 113.907 115.700 0.203 0.000 2.627 78 S HA 0.170 4.649 4.470 0.016 0.000 0.268 78 S C 0.303 175.011 174.600 0.180 0.000 1.130 78 S CA -0.795 57.509 58.200 0.174 0.000 0.819 78 S CB 0.794 64.075 63.200 0.134 0.000 1.100 78 S HN -0.162 nan 8.310 nan 0.000 0.465 79 L N 2.328 123.629 121.223 0.130 0.000 2.042 79 L HA -0.013 4.336 4.340 0.016 0.000 0.210 79 L C 2.471 179.399 176.870 0.096 0.000 1.076 79 L CA 1.969 56.820 54.840 0.018 0.000 0.749 79 L CB -1.678 40.205 42.059 -0.293 0.000 0.893 79 L HN 0.949 nan 8.230 nan 0.000 0.432 80 N N -0.601 118.161 118.700 0.103 0.000 2.094 80 N HA -0.227 4.523 4.740 0.016 0.000 0.191 80 N C 1.273 176.825 175.510 0.070 0.000 1.023 80 N CA 1.598 54.706 53.050 0.096 0.000 0.857 80 N CB 0.153 38.695 38.487 0.091 0.000 1.013 80 N HN 0.346 nan 8.380 nan 0.000 0.426 81 D N -0.108 120.364 120.400 0.119 0.000 2.144 81 D HA -0.115 4.534 4.640 0.016 0.000 0.200 81 D C 1.562 177.944 176.300 0.137 0.000 0.978 81 D CA 0.478 54.569 54.000 0.152 0.000 0.833 81 D CB -0.418 40.518 40.800 0.226 0.000 0.961 81 D HN 0.310 nan 8.370 nan 0.000 0.470 82 F N 1.037 120.923 119.950 -0.106 0.000 2.134 82 F HA -0.182 4.354 4.527 0.015 0.000 0.299 82 F C 2.000 177.568 175.800 -0.386 0.000 1.097 82 F CA 1.210 58.872 58.000 -0.564 0.000 1.264 82 F CB -0.175 38.319 39.000 -0.844 0.000 1.001 82 F HN -0.173 nan 8.300 nan 0.000 0.479 83 M N 0.522 119.845 119.600 -0.461 0.000 2.296 83 M HA -0.160 4.330 4.480 0.016 0.000 0.265 83 M C 1.529 177.596 176.300 -0.387 0.000 1.064 83 M CA 1.101 56.108 55.300 -0.487 0.000 1.109 83 M CB -1.506 31.016 32.600 -0.129 0.000 1.396 83 M HN 0.216 nan 8.290 nan 0.000 0.430 84 N N 0.510 119.066 118.700 -0.241 0.000 2.331 84 N HA 0.034 4.784 4.740 0.016 0.000 0.180 84 N C 1.610 176.998 175.510 -0.204 0.000 1.019 84 N CA 0.979 53.930 53.050 -0.166 0.000 0.881 84 N CB -0.045 38.401 38.487 -0.068 0.000 0.972 84 N HN 0.426 nan 8.380 nan 0.000 0.435 85 I N -0.811 119.593 120.570 -0.277 0.000 3.708 85 I HA 0.094 4.274 4.170 0.016 0.000 0.302 85 I C 0.520 176.363 176.117 -0.457 0.000 1.255 85 I CA -0.219 60.935 61.300 -0.242 0.000 1.362 85 I CB 0.297 38.286 38.000 -0.018 0.000 1.100 85 I HN -0.003 nan 8.210 nan 0.000 0.434 86 C N 1.796 120.584 119.300 -0.853 0.000 2.633 86 C HA 0.301 4.770 4.460 0.016 0.000 0.415 86 C C 0.796 175.353 174.990 -0.721 0.000 1.393 86 C CA 0.123 58.427 59.018 -1.191 0.000 1.700 86 C CB -0.728 25.969 27.740 -1.738 0.000 2.541 86 C HN 0.368 nan 8.230 nan 0.000 0.603 87 S N 3.886 119.245 115.700 -0.568 0.000 2.779 87 S HA 0.780 5.259 4.470 0.016 0.000 0.293 87 S C -0.025 174.508 174.600 -0.112 0.000 1.150 87 S CA 0.522 58.548 58.200 -0.290 0.000 1.057 87 S CB 0.532 63.619 63.200 -0.188 0.000 1.021 87 S HN 1.918 nan 8.310 nan 0.000 0.485 88 G N 4.327 113.060 108.800 -0.112 0.000 2.288 88 G HA2 0.106 4.075 3.960 0.016 0.000 0.227 88 G HA3 0.106 4.075 3.960 0.016 0.000 0.227 88 G C -1.890 172.933 174.900 -0.128 0.000 1.339 88 G CA -0.849 44.238 45.100 -0.022 0.000 1.057 88 G HN 0.637 nan 8.290 nan 0.000 0.470 89 K N 0.300 120.588 120.400 -0.187 0.000 2.211 89 K HA 0.584 4.914 4.320 0.016 0.000 0.275 89 K C -1.001 175.343 176.600 -0.426 0.000 1.024 89 K CA -0.586 55.510 56.287 -0.319 0.000 0.887 89 K CB 2.317 34.606 32.500 -0.351 0.000 1.084 89 K HN 0.417 nan 8.250 nan 0.000 0.463 90 L N 3.907 124.853 121.223 -0.461 0.000 2.309 90 L HA 0.312 4.662 4.340 0.016 0.000 0.282 90 L C -0.946 175.569 176.870 -0.593 0.000 1.036 90 L CA -0.132 54.457 54.840 -0.419 0.000 0.806 90 L CB 0.815 42.715 42.059 -0.266 0.000 1.220 90 L HN 0.549 nan 8.230 nan 0.000 0.429 91 H N 5.812 124.844 119.070 -0.064 0.000 2.609 91 H HA 0.424 4.991 4.556 0.017 0.000 0.344 91 H C -1.141 174.185 175.328 -0.004 0.000 1.040 91 H CA -0.756 55.291 56.048 -0.002 0.000 1.216 91 H CB 1.831 31.621 29.762 0.047 0.000 1.529 91 H HN 0.412 nan 8.280 nan 0.000 0.519 92 L N 4.238 125.523 121.223 0.105 0.000 2.275 92 L HA 0.189 4.539 4.340 0.016 0.000 0.288 92 L C 0.035 176.906 176.870 0.003 0.000 1.046 92 L CA -0.360 54.502 54.840 0.037 0.000 0.805 92 L CB 0.745 42.850 42.059 0.076 0.000 1.193 92 L HN 0.475 nan 8.230 nan 0.000 0.426 93 I N 3.396 123.877 120.570 -0.149 0.000 2.301 93 I HA 0.385 4.565 4.170 0.016 0.000 0.292 93 I C 0.586 176.665 176.117 -0.063 0.000 1.046 93 I CA -0.085 61.125 61.300 -0.150 0.000 1.282 93 I CB 0.375 38.115 38.000 -0.434 0.000 1.409 93 I HN 0.675 nan 8.210 nan 0.000 0.484 94 T N 2.374 116.918 114.554 -0.018 0.000 2.865 94 T HA 0.471 4.831 4.350 0.016 0.000 0.294 94 T C 0.716 175.349 174.700 -0.113 0.000 1.119 94 T CA -0.825 61.250 62.100 -0.042 0.000 1.007 94 T CB 2.472 71.341 68.868 0.001 0.000 1.225 94 T HN 0.454 nan 8.240 nan 0.000 0.515 95 K N -0.562 119.657 120.400 -0.301 0.000 2.228 95 K HA 0.151 4.480 4.320 0.016 0.000 0.202 95 K C 0.237 176.521 176.600 -0.526 0.000 1.051 95 K CA 1.070 57.011 56.287 -0.576 0.000 0.960 95 K CB -0.116 31.672 32.500 -1.185 0.000 0.743 95 K HN 0.521 nan 8.250 nan 0.000 0.458 96 F N 0.248 120.229 119.950 0.052 0.000 2.698 96 F HA 0.333 4.869 4.527 0.016 0.000 0.304 96 F C 0.451 176.278 175.800 0.044 0.000 1.108 96 F CA -1.186 56.841 58.000 0.045 0.000 1.263 96 F CB -0.102 38.920 39.000 0.036 0.000 1.013 96 F HN -0.207 nan 8.300 nan 0.000 0.532 97 A N 0.332 123.247 122.820 0.160 0.000 2.498 97 A HA 0.132 4.461 4.320 0.016 0.000 0.239 97 A C 0.736 178.391 177.584 0.119 0.000 1.068 97 A CA -0.175 51.937 52.037 0.126 0.000 0.766 97 A CB -0.156 18.904 19.000 0.101 0.000 1.003 97 A HN 0.533 nan 8.150 nan 0.000 0.497 98 N N 0.620 119.376 118.700 0.094 0.000 2.484 98 N HA 0.188 4.937 4.740 0.016 0.000 0.245 98 N C -0.392 175.154 175.510 0.060 0.000 1.184 98 N CA 0.133 53.228 53.050 0.074 0.000 0.884 98 N CB 0.041 38.561 38.487 0.055 0.000 1.182 98 N HN 0.613 nan 8.380 nan 0.000 0.493 99 K N -0.010 120.433 120.400 0.070 0.000 2.542 99 K HA 0.251 4.580 4.320 0.016 0.000 0.259 99 K C -1.393 175.253 176.600 0.077 0.000 0.932 99 K CA -0.530 55.791 56.287 0.056 0.000 0.820 99 K CB 1.603 34.133 32.500 0.050 0.000 1.345 99 K HN -0.148 nan 8.250 nan 0.000 0.432 100 T N 3.692 118.273 114.554 0.046 0.000 2.845 100 T HA 0.106 4.466 4.350 0.016 0.000 0.288 100 T C 0.946 175.647 174.700 0.002 0.000 0.980 100 T CA -0.308 61.825 62.100 0.056 0.000 1.071 100 T CB 0.280 69.142 68.868 -0.009 0.000 0.941 100 T HN 0.608 nan 8.240 nan 0.000 0.487 101 Y N 2.114 122.464 120.300 0.083 0.000 2.181 101 Y HA -0.202 4.357 4.550 0.016 0.000 0.284 101 Y C 2.234 178.234 175.900 0.167 0.000 1.179 101 Y CA 1.536 59.717 58.100 0.136 0.000 1.179 101 Y CB -0.987 37.539 38.460 0.111 0.000 0.973 101 Y HN 0.582 nan 8.280 nan 0.000 0.519 102 S N -1.225 113.861 115.700 -1.023 0.000 2.562 102 S HA -0.055 4.424 4.470 0.016 0.000 0.221 102 S C 0.983 175.407 174.600 -0.293 0.000 0.975 102 S CA 0.592 58.410 58.200 -0.638 0.000 0.918 102 S CB -0.174 62.557 63.200 -0.781 0.000 0.772 102 S HN 0.519 nan 8.310 nan 0.000 0.531 103 D N 1.209 121.463 120.400 -0.243 0.000 2.354 103 D HA 0.145 4.795 4.640 0.016 0.000 0.209 103 D C 0.505 176.694 176.300 -0.185 0.000 1.015 103 D CA 0.307 54.207 54.000 -0.165 0.000 0.867 103 D CB -0.020 40.714 40.800 -0.111 0.000 0.933 103 D HN 0.495 nan 8.370 nan 0.000 0.520 104 E N 1.300 121.352 120.200 -0.246 0.000 2.392 104 E HA 0.022 4.382 4.350 0.016 0.000 0.264 104 E C -0.142 176.039 176.600 -0.698 0.000 1.024 104 E CA -0.294 55.852 56.400 -0.423 0.000 0.903 104 E CB 0.436 29.856 29.700 -0.468 0.000 0.963 104 E HN -0.199 nan 8.360 nan 0.000 0.432 105 N N 3.470 121.852 118.700 -0.531 0.000 2.426 105 N HA 0.083 4.832 4.740 0.016 0.000 0.257 105 N C -1.005 174.200 175.510 -0.508 0.000 1.002 105 N CA -0.041 52.756 53.050 -0.423 0.000 0.942 105 N CB 0.266 38.651 38.487 -0.171 0.000 1.112 105 N HN 0.459 nan 8.380 nan 0.000 0.499 106 Y N 0.046 120.271 120.300 -0.124 0.000 2.458 106 Y HA 0.210 4.768 4.550 0.013 0.000 0.256 106 Y C 0.640 176.440 175.900 -0.167 0.000 1.159 106 Y CA -0.492 57.412 58.100 -0.327 0.000 1.261 106 Y CB 0.242 38.487 38.460 -0.358 0.000 1.119 106 Y HN 0.450 nan 8.280 nan 0.000 0.524 107 D N 2.152 122.570 120.400 0.030 0.000 2.608 107 D HA 0.118 4.767 4.640 0.016 0.000 0.224 107 D C -0.723 175.620 176.300 0.072 0.000 1.123 107 D CA 0.175 54.200 54.000 0.042 0.000 1.030 107 D CB -0.547 40.259 40.800 0.011 0.000 1.093 107 D HN 0.479 nan 8.370 nan 0.000 0.497 108 D N -2.211 118.268 120.400 0.131 0.000 2.895 108 D HA 0.244 4.894 4.640 0.016 0.000 0.320 108 D C -0.075 176.305 176.300 0.133 0.000 1.249 108 D CA -0.633 53.446 54.000 0.131 0.000 0.997 108 D CB 0.113 41.008 40.800 0.158 0.000 1.430 108 D HN -0.119 nan 8.370 nan 0.000 0.558 109 S N -1.564 114.193 115.700 0.094 0.000 2.568 109 S HA 0.195 4.674 4.470 0.016 0.000 0.232 109 S C 0.134 174.740 174.600 0.011 0.000 0.975 109 S CA -0.613 57.620 58.200 0.055 0.000 0.949 109 S CB -0.186 63.035 63.200 0.034 0.000 0.829 109 S HN 0.327 nan 8.310 nan 0.000 0.479 110 E N 1.857 122.081 120.200 0.041 0.000 2.349 110 E HA 0.193 4.552 4.350 0.016 0.000 0.262 110 E C -0.592 175.941 176.600 -0.111 0.000 1.088 110 E CA -0.215 56.142 56.400 -0.071 0.000 0.899 110 E CB 0.445 30.043 29.700 -0.169 0.000 1.044 110 E HN 0.463 nan 8.360 nan 0.000 0.420 111 H N 0.985 120.023 119.070 -0.054 0.000 2.886 111 H HA 0.071 4.637 4.556 0.017 0.000 0.329 111 H C -0.196 175.001 175.328 -0.219 0.000 1.044 111 H CA 0.520 56.548 56.048 -0.034 0.000 1.456 111 H CB 0.353 30.116 29.762 0.000 0.000 1.464 111 H HN 0.187 nan 8.280 nan 0.000 0.573 112 H N 3.847 122.999 119.070 0.137 0.000 2.539 112 H HA 0.123 4.690 4.556 0.018 0.000 0.332 112 H C -0.816 174.403 175.328 -0.182 0.000 1.031 112 H CA -0.447 55.607 56.048 0.010 0.000 1.206 112 H CB 0.698 30.497 29.762 0.063 0.000 1.446 112 H HN 0.661 nan 8.280 nan 0.000 0.496 113 Y N 2.699 122.891 120.300 -0.181 0.000 2.331 113 Y HA 0.218 4.778 4.550 0.016 0.000 0.338 113 Y C -0.358 175.403 175.900 -0.232 0.000 0.992 113 Y CA -0.699 57.343 58.100 -0.096 0.000 1.121 113 Y CB 0.880 39.294 38.460 -0.077 0.000 1.184 113 Y HN 0.429 nan 8.280 nan 0.000 0.469 114 F N 4.695 124.835 119.950 0.317 0.000 2.361 114 F HA 0.358 4.894 4.527 0.015 0.000 0.364 114 F C -0.544 175.255 175.800 -0.003 0.000 1.117 114 F CA -0.841 57.243 58.000 0.139 0.000 1.071 114 F CB 0.976 40.078 39.000 0.171 0.000 1.188 114 F HN 0.256 nan 8.300 nan 0.000 0.464 115 L N 5.262 126.454 121.223 -0.053 0.000 2.282 115 L HA 0.627 4.977 4.340 0.016 0.000 0.288 115 L C -1.480 175.233 176.870 -0.261 0.000 1.033 115 L CA -0.470 54.323 54.840 -0.077 0.000 0.807 115 L CB 0.178 42.188 42.059 -0.080 0.000 1.209 115 L HN 0.338 nan 8.230 nan 0.000 0.423 116 F N 3.320 123.311 119.950 0.069 0.000 2.495 116 F HA 0.705 5.240 4.527 0.014 0.000 0.327 116 F C 1.065 176.918 175.800 0.089 0.000 1.103 116 F CA -0.474 57.571 58.000 0.074 0.000 0.949 116 F CB 1.755 40.796 39.000 0.070 0.000 1.142 116 F HN 0.648 nan 8.300 nan 0.000 0.457 117 G N 1.779 110.726 108.800 0.246 0.000 2.621 117 G HA2 0.372 4.341 3.960 0.016 0.000 0.271 117 G HA3 0.372 4.341 3.960 0.016 0.000 0.271 117 G C -0.272 174.787 174.900 0.265 0.000 1.236 117 G CA -0.888 44.357 45.100 0.242 0.000 0.958 117 G HN 0.597 nan 8.290 nan 0.000 0.512 118 R N -0.398 120.275 120.500 0.289 0.000 2.679 118 R HA 0.069 4.418 4.340 0.016 0.000 0.268 118 R C 1.263 177.640 176.300 0.129 0.000 1.044 118 R CA -0.002 56.203 56.100 0.175 0.000 1.105 118 R CB 0.660 31.055 30.300 0.158 0.000 0.989 118 R HN 0.627 nan 8.270 nan 0.000 0.447 119 E N 1.258 121.515 120.200 0.095 0.000 2.118 119 E HA -0.243 4.116 4.350 0.016 0.000 0.195 119 E C 1.204 177.845 176.600 0.067 0.000 0.992 119 E CA 1.968 58.411 56.400 0.072 0.000 0.804 119 E CB 0.019 29.752 29.700 0.055 0.000 0.741 119 E HN 0.653 nan 8.360 nan 0.000 0.458 120 D N -0.451 119.992 120.400 0.071 0.000 2.277 120 D HA -0.046 4.604 4.640 0.016 0.000 0.209 120 D C 1.203 177.549 176.300 0.077 0.000 0.970 120 D CA 0.841 54.880 54.000 0.066 0.000 0.874 120 D CB -0.055 40.780 40.800 0.058 0.000 0.982 120 D HN 0.055 nan 8.370 nan 0.000 0.504 121 K N -0.468 119.992 120.400 0.099 0.000 2.440 121 K HA 0.396 4.726 4.320 0.016 0.000 0.207 121 K C 0.908 177.583 176.600 0.124 0.000 1.112 121 K CA 0.275 56.629 56.287 0.111 0.000 1.036 121 K CB 2.013 34.590 32.500 0.127 0.000 0.935 121 K HN 0.221 nan 8.250 nan 0.000 0.564 122 G N 1.873 110.752 108.800 0.131 0.000 2.552 122 G HA2 -0.306 3.663 3.960 0.016 0.000 0.265 122 G HA3 -0.306 3.663 3.960 0.016 0.000 0.265 122 G C -0.510 174.466 174.900 0.128 0.000 1.234 122 G CA -0.501 44.670 45.100 0.118 0.000 0.944 122 G HN 0.077 nan 8.290 nan 0.000 0.568 123 L N 1.767 123.002 121.223 0.020 0.000 2.360 123 L HA 0.490 4.839 4.340 0.016 0.000 0.271 123 L C -1.792 174.998 176.870 -0.134 0.000 1.057 123 L CA -1.925 52.805 54.840 -0.183 0.000 0.803 123 L CB 1.620 43.588 42.059 -0.152 0.000 1.207 123 L HN 0.354 nan 8.230 nan 0.000 0.445 124 P HA -0.001 nan 4.420 nan 0.000 0.265 124 P C -0.102 177.220 177.300 0.037 0.000 1.187 124 P CA -0.059 62.996 63.100 -0.075 0.000 0.766 124 P CB 0.569 32.200 31.700 -0.115 0.000 0.820 125 E N 2.384 122.619 120.200 0.058 0.000 2.068 125 E HA -0.289 4.070 4.350 0.016 0.000 0.207 125 E C 2.301 178.945 176.600 0.073 0.000 1.032 125 E CA 2.609 59.050 56.400 0.068 0.000 0.839 125 E CB -1.148 28.587 29.700 0.059 0.000 0.758 125 E HN 0.684 nan 8.360 nan 0.000 0.457 126 E N 0.308 120.553 120.200 0.076 0.000 2.107 126 E HA -0.091 4.269 4.350 0.016 0.000 0.191 126 E C 1.801 178.451 176.600 0.084 0.000 0.982 126 E CA 1.069 57.506 56.400 0.062 0.000 0.809 126 E CB -1.033 28.701 29.700 0.057 0.000 0.756 126 E HN 0.327 nan 8.360 nan 0.000 0.459 127 F N 0.297 120.241 119.950 -0.011 0.000 2.134 127 F HA -0.044 4.492 4.527 0.015 0.000 0.299 127 F C 2.505 178.350 175.800 0.074 0.000 1.097 127 F CA 1.946 59.970 58.000 0.039 0.000 1.264 127 F CB -0.074 38.902 39.000 -0.040 0.000 1.001 127 F HN 0.112 nan 8.300 nan 0.000 0.479 128 M N -0.035 119.680 119.600 0.192 0.000 2.159 128 M HA -0.206 4.283 4.480 0.016 0.000 0.263 128 M C 2.620 178.925 176.300 0.008 0.000 1.063 128 M CA 2.014 57.379 55.300 0.109 0.000 1.110 128 M CB -0.533 32.136 32.600 0.116 0.000 1.374 128 M HN 0.232 nan 8.290 nan 0.000 0.411 129 R N 0.087 120.578 120.500 -0.014 0.000 2.073 129 R HA -0.157 4.193 4.340 0.016 0.000 0.229 129 R C 1.681 177.894 176.300 -0.145 0.000 1.120 129 R CA 1.831 57.899 56.100 -0.053 0.000 0.967 129 R CB -1.460 28.819 30.300 -0.035 0.000 0.862 129 R HN 0.427 nan 8.270 nan 0.000 0.436 130 Q N 0.146 119.804 119.800 -0.238 0.000 2.124 130 Q HA -0.108 4.242 4.340 0.016 0.000 0.202 130 Q C 0.555 176.148 176.000 -0.679 0.000 0.977 130 Q CA 2.155 57.680 55.803 -0.464 0.000 0.850 130 Q CB -0.171 28.234 28.738 -0.556 0.000 0.901 130 Q HN 0.888 nan 8.270 nan 0.000 0.429 131 H N -1.056 117.815 119.070 -0.330 0.000 2.472 131 H HA 0.265 4.830 4.556 0.016 0.000 0.287 131 H C 1.296 176.531 175.328 -0.154 0.000 1.112 131 H CA 0.414 56.282 56.048 -0.300 0.000 1.021 131 H CB 0.474 29.935 29.762 -0.502 0.000 1.635 131 H HN 0.326 nan 8.280 nan 0.000 0.559 132 S N 0.221 115.890 115.700 -0.052 0.000 2.399 132 S HA -0.215 4.265 4.470 0.016 0.000 0.231 132 S C 1.648 176.255 174.600 0.011 0.000 1.022 132 S CA 1.283 59.481 58.200 -0.004 0.000 0.983 132 S CB -0.011 63.183 63.200 -0.010 0.000 0.803 132 S HN 0.493 nan 8.310 nan 0.000 0.480 133 E N 2.067 122.262 120.200 -0.009 0.000 2.401 133 E HA -0.021 4.339 4.350 0.016 0.000 0.199 133 E C 1.515 178.132 176.600 0.028 0.000 1.023 133 E CA 0.869 57.272 56.400 0.004 0.000 0.859 133 E CB -0.426 29.265 29.700 -0.016 0.000 0.780 133 E HN 0.626 nan 8.360 nan 0.000 0.523 134 K N 0.340 120.761 120.400 0.036 0.000 2.374 134 K HA 0.332 4.661 4.320 0.016 0.000 0.196 134 K C 0.244 176.905 176.600 0.101 0.000 1.023 134 K CA 0.210 56.530 56.287 0.054 0.000 1.103 134 K CB 0.661 33.166 32.500 0.008 0.000 0.848 134 K HN 0.120 nan 8.250 nan 0.000 0.528 135 A N 1.603 124.477 122.820 0.089 0.000 2.327 135 A HA 0.590 4.920 4.320 0.016 0.000 0.283 135 A C -0.439 177.216 177.584 0.118 0.000 1.127 135 A CA -0.434 51.663 52.037 0.099 0.000 0.810 135 A CB 0.367 19.417 19.000 0.083 0.000 1.066 135 A HN 0.171 nan 8.150 nan 0.000 0.492 136 L N 1.877 123.178 121.223 0.131 0.000 2.388 136 L HA 0.674 5.023 4.340 0.016 0.000 0.264 136 L C 0.197 177.148 176.870 0.134 0.000 0.998 136 L CA -0.841 54.091 54.840 0.154 0.000 0.817 136 L CB 2.247 44.441 42.059 0.224 0.000 1.338 136 L HN 1.005 nan 8.230 nan 0.000 0.414 137 R N 1.563 122.153 120.500 0.149 0.000 2.873 137 R HA 0.777 5.126 4.340 0.016 0.000 0.264 137 R C -1.219 175.205 176.300 0.207 0.000 1.026 137 R CA -0.815 55.357 56.100 0.121 0.000 1.002 137 R CB 1.727 32.074 30.300 0.078 0.000 1.174 137 R HN 0.491 nan 8.270 nan 0.000 0.488 138 I N 2.355 122.985 120.570 0.100 0.000 2.307 138 I HA 0.288 4.468 4.170 0.016 0.000 0.289 138 I C -2.037 174.135 176.117 0.091 0.000 1.021 138 I CA -2.499 58.842 61.300 0.068 0.000 1.224 138 I CB 1.547 39.451 38.000 -0.159 0.000 1.376 138 I HN 0.413 nan 8.210 nan 0.000 0.470 139 P HA 0.098 nan 4.420 nan 0.000 0.268 139 P C -0.731 176.614 177.300 0.074 0.000 1.205 139 P CA -0.092 63.074 63.100 0.110 0.000 0.771 139 P CB 0.711 32.487 31.700 0.125 0.000 0.858 140 V N -0.214 119.734 119.914 0.057 0.000 3.130 140 V HA 0.636 4.766 4.120 0.016 0.000 0.310 140 V C -0.663 175.461 176.094 0.049 0.000 1.158 140 V CA -1.355 60.973 62.300 0.046 0.000 1.029 140 V CB 2.228 34.070 31.823 0.031 0.000 1.057 140 V HN 0.482 nan 8.190 nan 0.000 0.436 141 N N 1.480 120.208 118.700 0.046 0.000 2.414 141 N HA 0.281 5.030 4.740 0.016 0.000 0.256 141 N C 0.306 175.831 175.510 0.026 0.000 1.029 141 N CA 0.040 53.112 53.050 0.036 0.000 0.948 141 N CB 1.333 39.842 38.487 0.037 0.000 1.102 141 N HN 0.905 nan 8.380 nan 0.000 0.496 142 D N 2.427 122.840 120.400 0.021 0.000 2.323 142 D HA -0.120 4.529 4.640 0.016 0.000 0.239 142 D C 1.037 177.317 176.300 -0.033 0.000 1.129 142 D CA 0.352 54.363 54.000 0.018 0.000 0.865 142 D CB -0.044 40.787 40.800 0.052 0.000 0.913 142 D HN 0.776 nan 8.370 nan 0.000 0.517 143 Q N -0.430 119.303 119.800 -0.111 0.000 2.112 143 Q HA -0.228 4.122 4.340 0.016 0.000 0.206 143 Q C 1.083 176.857 176.000 -0.378 0.000 0.987 143 Q CA 1.566 57.192 55.803 -0.295 0.000 0.858 143 Q CB 0.113 28.564 28.738 -0.479 0.000 0.905 143 Q HN 0.526 nan 8.270 nan 0.000 0.420 144 H N -1.921 117.164 119.070 0.024 0.000 2.521 144 H HA 0.201 4.766 4.556 0.015 0.000 0.267 144 H C 0.490 175.830 175.328 0.020 0.000 0.963 144 H CA 0.880 56.940 56.048 0.020 0.000 1.175 144 H CB 0.730 30.501 29.762 0.015 0.000 1.450 144 H HN 0.179 nan 8.280 nan 0.000 0.472 145 V N -0.443 119.549 119.914 0.130 0.000 2.914 145 V HA 0.511 4.641 4.120 0.016 0.000 0.314 145 V C 0.524 176.650 176.094 0.053 0.000 1.084 145 V CA -0.982 61.364 62.300 0.077 0.000 0.963 145 V CB 2.985 34.846 31.823 0.064 0.000 1.025 145 V HN -0.087 nan 8.190 nan 0.000 0.432 146 R N 1.332 121.858 120.500 0.044 0.000 2.290 146 R HA 0.383 4.733 4.340 0.016 0.000 0.197 146 R C 0.684 176.990 176.300 0.010 0.000 0.913 146 R CA 0.857 56.980 56.100 0.037 0.000 1.040 146 R CB 0.317 30.649 30.300 0.053 0.000 0.992 146 R HN 1.076 nan 8.270 nan 0.000 0.500 147 S N -1.553 114.154 115.700 0.011 0.000 2.596 147 S HA 0.536 5.015 4.470 0.016 0.000 0.270 147 S C -0.790 173.811 174.600 0.002 0.000 1.155 147 S CA -1.098 57.099 58.200 -0.004 0.000 0.827 147 S CB 1.321 64.517 63.200 -0.007 0.000 1.130 147 S HN -0.018 nan 8.310 nan 0.000 0.467 148 L N 1.785 123.005 121.223 -0.005 0.000 2.375 148 L HA 0.519 4.869 4.340 0.016 0.000 0.268 148 L C 0.636 177.501 176.870 -0.009 0.000 1.058 148 L CA -0.950 53.884 54.840 -0.009 0.000 0.803 148 L CB 0.712 42.758 42.059 -0.023 0.000 1.212 148 L HN 0.886 nan 8.230 nan 0.000 0.451 149 N N 0.528 119.217 118.700 -0.017 0.000 2.407 149 N HA -0.072 4.678 4.740 0.016 0.000 0.250 149 N C 0.693 176.183 175.510 -0.034 0.000 1.236 149 N CA -0.140 52.896 53.050 -0.023 0.000 0.879 149 N CB 0.689 39.157 38.487 -0.031 0.000 1.088 149 N HN 0.574 nan 8.380 nan 0.000 0.450 150 L N 3.404 124.607 121.223 -0.033 0.000 2.012 150 L HA -0.154 4.196 4.340 0.016 0.000 0.210 150 L C 2.243 179.027 176.870 -0.143 0.000 1.073 150 L CA 2.326 57.131 54.840 -0.059 0.000 0.748 150 L CB -1.194 40.844 42.059 -0.035 0.000 0.891 150 L HN 0.848 nan 8.230 nan 0.000 0.431 151 S N -1.003 114.625 115.700 -0.120 0.000 2.402 151 S HA -0.143 4.336 4.470 0.016 0.000 0.229 151 S C 1.839 176.362 174.600 -0.129 0.000 1.021 151 S CA 1.027 59.140 58.200 -0.145 0.000 0.974 151 S CB -0.855 62.283 63.200 -0.102 0.000 0.800 151 S HN 0.556 nan 8.310 nan 0.000 0.484 152 N N 2.211 120.854 118.700 -0.094 0.000 2.120 152 N HA -0.084 4.665 4.740 0.016 0.000 0.188 152 N C 2.128 177.584 175.510 -0.091 0.000 1.024 152 N CA 2.131 55.133 53.050 -0.079 0.000 0.852 152 N CB -1.255 37.196 38.487 -0.060 0.000 1.003 152 N HN 0.844 nan 8.380 nan 0.000 0.424 153 T N -1.480 113.019 114.554 -0.091 0.000 2.788 153 T HA -0.043 4.317 4.350 0.016 0.000 0.268 153 T C 2.093 176.746 174.700 -0.080 0.000 1.044 153 T CA 1.101 63.168 62.100 -0.055 0.000 1.139 153 T CB -0.758 68.148 68.868 0.064 0.000 0.867 153 T HN -0.075 nan 8.240 nan 0.000 0.454 154 V N 0.846 120.580 119.914 -0.300 0.000 2.295 154 V HA -0.167 3.962 4.120 0.016 0.000 0.246 154 V C 3.125 179.120 176.094 -0.164 0.000 1.049 154 V CA 1.609 63.649 62.300 -0.434 0.000 1.024 154 V CB -1.105 30.360 31.823 -0.597 0.000 0.648 154 V HN 0.785 nan 8.190 nan 0.000 0.447 155 C N 1.140 120.377 119.300 -0.105 0.000 2.432 155 C HA -0.221 4.249 4.460 0.016 0.000 0.277 155 C C 3.027 178.057 174.990 0.067 0.000 1.249 155 C CA 1.877 60.905 59.018 0.016 0.000 1.725 155 C CB -0.953 26.796 27.740 0.016 0.000 2.028 155 C HN 0.702 nan 8.230 nan 0.000 0.477 156 M N -0.223 119.364 119.600 -0.022 0.000 2.175 156 M HA -0.032 4.457 4.480 0.016 0.000 0.264 156 M C 1.828 178.085 176.300 -0.073 0.000 1.063 156 M CA 2.044 57.327 55.300 -0.029 0.000 1.119 156 M CB -0.716 31.819 32.600 -0.109 0.000 1.377 156 M HN 0.149 nan 8.290 nan 0.000 0.415 157 I N 0.961 121.441 120.570 -0.151 0.000 2.226 157 I HA -0.161 4.018 4.170 0.016 0.000 0.245 157 I C 2.616 178.425 176.117 -0.513 0.000 1.100 157 I CA 1.103 62.236 61.300 -0.279 0.000 1.374 157 I CB -1.123 36.767 38.000 -0.184 0.000 1.057 157 I HN 0.226 nan 8.210 nan 0.000 0.413 158 V N -0.061 119.619 119.914 -0.390 0.000 2.343 158 V HA -0.297 3.832 4.120 0.016 0.000 0.247 158 V C 2.349 178.225 176.094 -0.364 0.000 1.051 158 V CA 1.769 63.809 62.300 -0.433 0.000 1.036 158 V CB -0.788 30.873 31.823 -0.271 0.000 0.654 158 V HN 0.269 nan 8.190 nan 0.000 0.451 159 Y N 0.145 120.349 120.300 -0.160 0.000 2.373 159 Y HA -0.128 4.430 4.550 0.013 0.000 0.293 159 Y C 2.495 178.333 175.900 -0.103 0.000 1.129 159 Y CA 1.540 59.601 58.100 -0.066 0.000 1.226 159 Y CB -0.097 38.383 38.460 0.034 0.000 1.000 159 Y HN 0.302 nan 8.280 nan 0.000 0.549 160 E N 0.503 120.713 120.200 0.017 0.000 2.077 160 E HA -0.180 4.179 4.350 0.016 0.000 0.193 160 E C 2.262 178.776 176.600 -0.144 0.000 0.989 160 E CA 1.416 57.828 56.400 0.019 0.000 0.800 160 E CB -0.424 29.404 29.700 0.213 0.000 0.746 160 E HN 0.299 nan 8.360 nan 0.000 0.452 161 A N 0.795 123.358 122.820 -0.429 0.000 1.883 161 A HA -0.174 4.155 4.320 0.016 0.000 0.217 161 A C 2.408 179.819 177.584 -0.288 0.000 1.186 161 A CA 1.708 53.457 52.037 -0.479 0.000 0.624 161 A CB -0.966 17.683 19.000 -0.586 0.000 0.822 161 A HN 0.363 nan 8.150 nan 0.000 0.444 162 L N -1.117 119.892 121.223 -0.357 0.000 2.042 162 L HA -0.228 4.121 4.340 0.016 0.000 0.210 162 L C 2.837 179.204 176.870 -0.839 0.000 1.076 162 L CA 1.844 56.396 54.840 -0.481 0.000 0.749 162 L CB -0.506 41.273 42.059 -0.465 0.000 0.893 162 L HN 0.491 nan 8.230 nan 0.000 0.432 163 R N 0.134 120.189 120.500 -0.741 0.000 2.080 163 R HA -0.219 4.130 4.340 0.016 0.000 0.236 163 R C 2.277 178.356 176.300 -0.369 0.000 1.137 163 R CA 1.877 57.549 56.100 -0.714 0.000 0.943 163 R CB -0.198 30.000 30.300 -0.171 0.000 0.846 163 R HN 0.463 nan 8.270 nan 0.000 0.431 164 Q N -0.131 119.562 119.800 -0.180 0.000 2.170 164 Q HA -0.184 4.165 4.340 0.016 0.000 0.203 164 Q C 1.640 177.591 176.000 -0.081 0.000 0.976 164 Q CA 1.378 57.141 55.803 -0.066 0.000 0.858 164 Q CB 0.091 28.860 28.738 0.051 0.000 0.907 164 Q HN 0.539 nan 8.270 nan 0.000 0.433 165 Q N 0.296 120.013 119.800 -0.138 0.000 2.365 165 Q HA -0.028 4.322 4.340 0.016 0.000 0.203 165 Q C -0.428 175.518 176.000 -0.091 0.000 0.929 165 Q CA 0.146 55.897 55.803 -0.085 0.000 0.948 165 Q CB 0.347 29.044 28.738 -0.067 0.000 1.043 165 Q HN 0.235 nan 8.270 nan 0.000 0.505 166 D N -1.087 119.222 120.400 -0.151 0.000 2.981 166 D HA -0.247 4.402 4.640 0.016 0.000 0.223 166 D C -0.825 175.560 176.300 0.140 0.000 1.151 166 D CA 0.487 54.491 54.000 0.006 0.000 0.827 166 D CB -1.334 39.503 40.800 0.062 0.000 1.101 166 D HN 0.417 nan 8.370 nan 0.000 0.426 167 F N -2.698 117.273 119.950 0.034 0.000 3.069 167 F HA -0.342 4.188 4.527 0.006 0.000 0.285 167 F C 1.828 177.641 175.800 0.022 0.000 0.827 167 F CA 0.877 58.892 58.000 0.026 0.000 1.108 167 F CB -2.156 36.871 39.000 0.045 0.000 1.252 167 F HN 0.398 nan 8.300 nan 0.000 0.483 168 I N 0.327 120.959 120.570 0.105 0.000 2.361 168 I HA -0.183 3.996 4.170 0.016 0.000 0.251 168 I C 2.390 178.554 176.117 0.079 0.000 1.133 168 I CA 1.944 63.295 61.300 0.085 0.000 1.413 168 I CB -0.417 37.619 38.000 0.059 0.000 1.073 168 I HN 0.318 nan 8.210 nan 0.000 0.424 169 G N 0.797 109.666 108.800 0.114 0.000 2.470 169 G HA2 -0.215 3.754 3.960 0.016 0.000 0.220 169 G HA3 -0.215 3.754 3.960 0.016 0.000 0.220 169 G C 1.388 176.371 174.900 0.138 0.000 1.121 169 G CA 0.281 45.502 45.100 0.202 0.000 0.766 169 G HN 0.298 nan 8.290 nan 0.000 0.553 170 L N 0.706 121.994 121.223 0.108 0.000 2.191 170 L HA -0.000 4.349 4.340 0.016 0.000 0.212 170 L C 2.443 179.337 176.870 0.040 0.000 1.103 170 L CA 1.313 56.206 54.840 0.087 0.000 0.769 170 L CB -0.761 41.368 42.059 0.117 0.000 0.908 170 L HN 0.403 nan 8.230 nan 0.000 0.438 171 E N -1.188 119.018 120.200 0.010 0.000 2.474 171 E HA 0.088 4.448 4.350 0.016 0.000 0.194 171 E C 0.876 177.418 176.600 -0.096 0.000 1.041 171 E CA 0.026 56.411 56.400 -0.025 0.000 0.874 171 E CB 0.209 29.902 29.700 -0.012 0.000 0.914 171 E HN 0.370 nan 8.360 nan 0.000 0.498 172 L N 0.723 121.820 121.223 -0.209 0.000 3.094 172 L HA 0.253 4.603 4.340 0.016 0.000 0.254 172 L C 1.166 177.775 176.870 -0.435 0.000 1.298 172 L CA -0.201 54.371 54.840 -0.446 0.000 1.050 172 L CB 0.469 41.980 42.059 -0.914 0.000 1.420 172 L HN 0.000 nan 8.230 nan 0.000 0.548 173 S N -0.484 115.147 115.700 -0.115 0.000 2.359 173 S HA -0.246 4.233 4.470 0.016 0.000 0.223 173 S C 1.939 176.568 174.600 0.049 0.000 1.039 173 S CA 1.544 59.759 58.200 0.025 0.000 1.042 173 S CB -0.322 62.912 63.200 0.056 0.000 0.915 173 S HN 0.598 nan 8.310 nan 0.000 0.439 174 H N 1.018 120.065 119.070 -0.038 0.000 2.389 174 H HA -0.035 4.530 4.556 0.015 0.000 0.299 174 H C 1.970 177.293 175.328 -0.009 0.000 1.081 174 H CA 1.776 57.817 56.048 -0.011 0.000 1.345 174 H CB -0.331 29.421 29.762 -0.017 0.000 1.393 174 H HN 0.316 nan 8.280 nan 0.000 0.520 175 T N 0.782 115.346 114.554 0.017 0.000 2.737 175 T HA -0.129 4.231 4.350 0.016 0.000 0.265 175 T C 1.768 176.489 174.700 0.035 0.000 1.038 175 T CA 1.259 63.351 62.100 -0.012 0.000 1.144 175 T CB -0.455 68.365 68.868 -0.079 0.000 0.866 175 T HN 0.331 nan 8.240 nan 0.000 0.434 176 Y N 1.953 122.266 120.300 0.020 0.000 2.165 176 Y HA 0.199 4.757 4.550 0.015 0.000 0.286 176 Y C 1.960 177.860 175.900 0.001 0.000 1.155 176 Y CA -0.418 57.697 58.100 0.025 0.000 1.164 176 Y CB -1.476 37.002 38.460 0.029 0.000 0.978 176 Y HN 0.181 nan 8.280 nan 0.000 0.513 177 A N 0.000 122.886 122.820 0.109 0.000 2.254 177 A HA 0.000 4.329 4.320 0.016 0.000 0.244 177 A CA 0.000 52.040 52.037 0.005 0.000 0.836 177 A CB 0.000 18.957 19.000 -0.071 0.000 0.831 177 A HN 0.000 nan 8.150 nan 0.000 0.486