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 2ri4_1_J DATA FIRST_RESID 3 DATA SEQUENCE LTAEEKAAVT GFWGKVKVDE VGAEALGRLL VVYPWTQRFF EHFGDLSSAD DATA SEQUENCE AVMNNAKVKA HGKKVLDSFS NGMKHLDDLK GTFAQLSELH CDKLHVDPEN DATA SEQUENCE FKLLGNVLVV VLARHHGSEF TPLLQAEFQK VVAGVANALA HRYH 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.859 176.870 -0.019 0.000 1.165 3 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 3 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 4 T N -0.817 113.729 114.554 -0.012 0.000 4.971 4 T HA 0.699 5.049 4.350 -0.000 0.000 0.217 4 T C 0.513 175.207 174.700 -0.009 0.000 0.770 4 T CA 0.571 62.667 62.100 -0.008 0.000 2.187 4 T CB 0.042 68.908 68.868 -0.003 0.000 1.552 4 T HN 1.394 nan 8.240 nan 0.000 0.277 5 A N -1.418 121.400 122.820 -0.003 0.000 2.556 5 A HA 0.709 5.029 4.320 -0.000 0.000 0.294 5 A C 0.439 178.027 177.584 0.007 0.000 1.091 5 A CA 0.168 52.205 52.037 -0.000 0.000 0.704 5 A CB 0.931 19.931 19.000 0.000 0.000 1.300 5 A HN 0.909 nan 8.150 nan 0.000 0.406 6 E N -1.036 119.173 120.200 0.014 0.000 4.798 6 E HA -0.258 4.092 4.350 -0.000 0.000 0.165 6 E C 1.185 177.800 176.600 0.024 0.000 1.032 6 E CA 2.008 58.420 56.400 0.020 0.000 2.424 6 E CB -1.102 28.607 29.700 0.015 0.000 1.697 6 E HN 0.847 nan 8.360 nan 0.000 0.529 7 E N 0.716 120.925 120.200 0.015 0.000 2.014 7 E HA -0.083 4.267 4.350 -0.000 0.000 0.190 7 E C 1.886 178.494 176.600 0.013 0.000 0.980 7 E CA 0.961 57.370 56.400 0.016 0.000 0.807 7 E CB -0.121 29.581 29.700 0.003 0.000 0.770 7 E HN 0.118 nan 8.360 nan 0.000 0.451 8 K N 0.478 120.876 120.400 -0.003 0.000 2.362 8 K HA -0.164 4.156 4.320 -0.000 0.000 0.202 8 K C 1.649 178.253 176.600 0.006 0.000 1.045 8 K CA 1.145 57.422 56.287 -0.017 0.000 0.936 8 K CB 0.027 32.513 32.500 -0.023 0.000 0.747 8 K HN 0.100 nan 8.250 nan 0.000 0.467 9 A N -0.282 122.557 122.820 0.031 0.000 2.140 9 A HA 0.280 4.600 4.320 -0.000 0.000 0.209 9 A C 1.973 179.615 177.584 0.097 0.000 1.181 9 A CA 0.674 52.744 52.037 0.055 0.000 0.824 9 A CB -0.073 18.953 19.000 0.043 0.000 0.879 9 A HN 0.341 nan 8.150 nan 0.000 0.480 10 A N 0.614 123.496 122.820 0.104 0.000 1.825 10 A HA 0.075 4.395 4.320 -0.000 0.000 0.214 10 A C 2.211 179.960 177.584 0.277 0.000 1.206 10 A CA 2.402 54.532 52.037 0.155 0.000 0.609 10 A CB -1.576 17.494 19.000 0.117 0.000 0.851 10 A HN 1.002 nan 8.150 nan 0.000 0.445 11 V N -1.555 118.525 119.914 0.277 0.000 2.238 11 V HA -0.395 3.724 4.120 -0.000 0.000 0.253 11 V C 2.181 178.489 176.094 0.356 0.000 1.050 11 V CA 3.108 65.607 62.300 0.333 0.000 1.045 11 V CB -2.163 29.562 31.823 -0.164 0.000 0.670 11 V HN 0.503 nan 8.190 nan 0.000 0.469 12 T N 0.885 115.533 114.554 0.156 0.000 2.624 12 T HA -0.236 4.114 4.350 -0.000 0.000 0.266 12 T C 1.881 176.736 174.700 0.258 0.000 1.050 12 T CA 2.805 65.014 62.100 0.183 0.000 1.163 12 T CB -1.284 67.633 68.868 0.082 0.000 0.861 12 T HN 0.932 nan 8.240 nan 0.000 0.443 13 G N -0.227 108.710 108.800 0.228 0.000 2.475 13 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.220 13 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.220 13 G C 1.303 176.373 174.900 0.284 0.000 1.125 13 G CA 0.914 46.144 45.100 0.216 0.000 0.755 13 G HN 0.618 nan 8.290 nan 0.000 0.565 14 F N -1.431 118.656 119.950 0.228 0.000 2.714 14 F HA 0.290 4.817 4.527 -0.000 0.000 0.294 14 F C 1.966 177.920 175.800 0.257 0.000 1.120 14 F CA -0.332 57.790 58.000 0.203 0.000 1.398 14 F CB 0.052 39.186 39.000 0.224 0.000 1.120 14 F HN 0.201 nan 8.300 nan 0.000 0.589 15 W N 1.687 122.959 121.300 -0.047 0.000 2.468 15 W HA -0.039 4.621 4.660 -0.000 0.000 0.262 15 W C 1.544 177.960 176.519 -0.173 0.000 1.241 15 W CA 1.264 58.530 57.345 -0.133 0.000 1.232 15 W CB -0.251 29.249 29.460 0.068 0.000 1.124 15 W HN 0.199 nan 8.180 nan 0.000 0.597 16 G N 0.312 109.032 108.800 -0.135 0.000 2.813 16 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.209 16 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.209 16 G C 1.422 176.192 174.900 -0.218 0.000 1.150 16 G CA 0.082 45.070 45.100 -0.187 0.000 0.785 16 G HN 0.151 nan 8.290 nan 0.000 0.535 17 K N 0.158 120.390 120.400 -0.281 0.000 2.367 17 K HA 0.168 4.488 4.320 -0.000 0.000 0.194 17 K C 0.116 176.564 176.600 -0.254 0.000 1.027 17 K CA -0.115 56.067 56.287 -0.176 0.000 1.075 17 K CB 1.117 33.632 32.500 0.025 0.000 0.845 17 K HN 0.113 nan 8.250 nan 0.000 0.529 18 V N 3.074 122.634 119.914 -0.591 0.000 2.439 18 V HA 0.026 4.146 4.120 -0.000 0.000 0.271 18 V C 0.256 176.066 176.094 -0.472 0.000 1.040 18 V CA -0.092 61.856 62.300 -0.587 0.000 1.002 18 V CB 0.340 31.575 31.823 -0.981 0.000 1.000 18 V HN 0.102 nan 8.190 nan 0.000 0.477 19 K N 3.900 124.111 120.400 -0.315 0.000 2.307 19 K HA 0.070 4.390 4.320 -0.000 0.000 0.285 19 K C 1.186 177.578 176.600 -0.347 0.000 1.073 19 K CA -0.123 55.988 56.287 -0.293 0.000 0.996 19 K CB 0.794 33.146 32.500 -0.247 0.000 0.994 19 K HN 0.717 nan 8.250 nan 0.000 0.452 20 V N 0.184 119.884 119.914 -0.356 0.000 2.626 20 V HA -0.246 3.874 4.120 -0.000 0.000 0.252 20 V C 0.855 176.844 176.094 -0.175 0.000 1.067 20 V CA 1.760 63.874 62.300 -0.310 0.000 1.081 20 V CB -0.300 31.359 31.823 -0.273 0.000 0.686 20 V HN 0.604 nan 8.190 nan 0.000 0.468 21 D N 0.432 120.738 120.400 -0.157 0.000 2.110 21 D HA -0.103 4.537 4.640 -0.000 0.000 0.202 21 D C 2.114 178.340 176.300 -0.124 0.000 0.975 21 D CA 1.299 55.232 54.000 -0.111 0.000 0.839 21 D CB -0.309 40.436 40.800 -0.092 0.000 0.996 21 D HN 0.519 nan 8.370 nan 0.000 0.464 22 E N 0.376 120.478 120.200 -0.163 0.000 2.097 22 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 22 E C 2.096 178.578 176.600 -0.198 0.000 1.000 22 E CA 0.892 57.189 56.400 -0.172 0.000 0.804 22 E CB 0.039 29.594 29.700 -0.242 0.000 0.740 22 E HN 0.084 nan 8.360 nan 0.000 0.454 23 V N 0.318 120.060 119.914 -0.286 0.000 2.244 23 V HA -0.191 3.929 4.120 -0.000 0.000 0.244 23 V C 2.224 178.253 176.094 -0.107 0.000 1.042 23 V CA 1.894 64.051 62.300 -0.238 0.000 1.006 23 V CB -1.117 30.539 31.823 -0.278 0.000 0.641 23 V HN 0.446 nan 8.190 nan 0.000 0.446 24 G N 0.061 108.807 108.800 -0.090 0.000 2.777 24 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.217 24 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.217 24 G C 1.813 176.679 174.900 -0.056 0.000 1.295 24 G CA 2.019 47.089 45.100 -0.051 0.000 0.800 24 G HN 0.675 nan 8.290 nan 0.000 0.637 25 A N 0.342 123.126 122.820 -0.061 0.000 1.957 25 A HA -0.307 4.013 4.320 -0.000 0.000 0.224 25 A C 2.256 179.812 177.584 -0.048 0.000 1.287 25 A CA 2.730 54.733 52.037 -0.057 0.000 0.682 25 A CB -0.731 18.235 19.000 -0.056 0.000 0.833 25 A HN 0.624 nan 8.150 nan 0.000 0.482 26 E N -0.900 119.279 120.200 -0.037 0.000 2.158 26 E HA 0.056 4.406 4.350 -0.000 0.000 0.191 26 E C 2.203 178.788 176.600 -0.026 0.000 0.982 26 E CA 0.747 57.137 56.400 -0.017 0.000 0.823 26 E CB -0.215 29.507 29.700 0.037 0.000 0.766 26 E HN 0.584 nan 8.360 nan 0.000 0.468 27 A N 1.959 124.762 122.820 -0.030 0.000 1.845 27 A HA -0.179 4.141 4.320 -0.000 0.000 0.215 27 A C 2.234 179.797 177.584 -0.036 0.000 1.195 27 A CA 1.071 53.090 52.037 -0.031 0.000 0.616 27 A CB -0.954 18.025 19.000 -0.035 0.000 0.832 27 A HN 0.374 nan 8.150 nan 0.000 0.443 28 L N -0.661 120.536 121.223 -0.043 0.000 1.971 28 L HA -0.226 4.114 4.340 -0.000 0.000 0.215 28 L C 2.709 179.534 176.870 -0.076 0.000 1.072 28 L CA 2.095 56.898 54.840 -0.062 0.000 0.758 28 L CB -1.071 40.934 42.059 -0.090 0.000 0.889 28 L HN 0.517 nan 8.230 nan 0.000 0.433 29 G N -0.954 107.805 108.800 -0.069 0.000 2.442 29 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.219 29 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.219 29 G C 1.680 176.536 174.900 -0.072 0.000 1.141 29 G CA 0.662 45.724 45.100 -0.064 0.000 0.763 29 G HN 0.343 nan 8.290 nan 0.000 0.554 30 R N -0.750 119.705 120.500 -0.074 0.000 2.096 30 R HA 0.035 4.375 4.340 -0.000 0.000 0.235 30 R C 2.480 178.692 176.300 -0.147 0.000 1.127 30 R CA 0.901 56.939 56.100 -0.104 0.000 0.968 30 R CB -0.417 29.829 30.300 -0.091 0.000 0.861 30 R HN 0.375 nan 8.270 nan 0.000 0.440 31 L N 1.007 122.171 121.223 -0.100 0.000 2.042 31 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 31 L C 1.823 178.615 176.870 -0.129 0.000 1.076 31 L CA 1.745 56.535 54.840 -0.083 0.000 0.749 31 L CB -0.180 41.883 42.059 0.007 0.000 0.893 31 L HN 0.157 nan 8.230 nan 0.000 0.432 32 L N -2.325 118.839 121.223 -0.098 0.000 2.131 32 L HA -0.100 4.240 4.340 -0.000 0.000 0.206 32 L C 2.381 179.185 176.870 -0.110 0.000 1.087 32 L CA 0.617 55.411 54.840 -0.076 0.000 0.767 32 L CB -0.690 41.355 42.059 -0.023 0.000 0.917 32 L HN 0.082 nan 8.230 nan 0.000 0.441 33 V N -0.483 119.359 119.914 -0.120 0.000 2.358 33 V HA -0.191 3.929 4.120 -0.000 0.000 0.246 33 V C 2.321 178.305 176.094 -0.184 0.000 1.047 33 V CA 1.307 63.536 62.300 -0.119 0.000 1.035 33 V CB 0.020 31.781 31.823 -0.102 0.000 0.658 33 V HN 0.187 nan 8.190 nan 0.000 0.452 34 V N -1.882 117.841 119.914 -0.318 0.000 2.599 34 V HA 0.005 4.125 4.120 -0.000 0.000 0.245 34 V C 0.545 176.255 176.094 -0.639 0.000 1.046 34 V CA 0.836 62.840 62.300 -0.493 0.000 1.065 34 V CB -0.289 31.130 31.823 -0.673 0.000 0.703 34 V HN 0.552 nan 8.190 nan 0.000 0.464 35 Y N 1.275 121.348 120.300 -0.378 0.000 2.842 35 Y HA 0.406 4.955 4.550 -0.000 0.000 0.334 35 Y C -1.814 173.595 175.900 -0.817 0.000 1.019 35 Y CA -3.543 54.018 58.100 -0.898 0.000 1.258 35 Y CB 0.355 38.155 38.460 -1.100 0.000 1.106 35 Y HN 0.169 nan 8.280 nan 0.000 0.545 36 P HA -0.070 nan 4.420 nan 0.000 0.245 36 P C 0.602 177.957 177.300 0.091 0.000 1.212 36 P CA 0.607 63.671 63.100 -0.061 0.000 0.774 36 P CB -0.184 31.547 31.700 0.052 0.000 0.999 37 W N -0.800 120.592 121.300 0.153 0.000 3.180 37 W HA 0.203 4.863 4.660 -0.000 0.000 0.254 37 W C 0.848 177.496 176.519 0.215 0.000 1.318 37 W CA 0.477 57.912 57.345 0.150 0.000 1.608 37 W CB -1.776 27.759 29.460 0.125 0.000 1.124 37 W HN -0.275 nan 8.180 nan 0.000 0.694 38 T N 0.378 114.926 114.554 -0.009 0.000 3.067 38 T HA -0.112 4.237 4.350 -0.000 0.000 0.257 38 T C 1.540 176.413 174.700 0.287 0.000 1.105 38 T CA 0.857 63.029 62.100 0.120 0.000 1.104 38 T CB -0.177 68.676 68.868 -0.026 0.000 0.925 38 T HN 0.307 nan 8.240 nan 0.000 0.498 39 Q N 0.569 120.485 119.800 0.192 0.000 2.508 39 Q HA -0.035 4.305 4.340 -0.000 0.000 0.214 39 Q C 2.310 178.408 176.000 0.164 0.000 0.979 39 Q CA 0.674 56.588 55.803 0.185 0.000 0.911 39 Q CB -0.017 28.790 28.738 0.114 0.000 0.969 39 Q HN 0.340 nan 8.270 nan 0.000 0.504 40 R N -0.530 120.084 120.500 0.191 0.000 2.112 40 R HA -0.033 4.306 4.340 -0.000 0.000 0.216 40 R C 1.256 177.484 176.300 -0.118 0.000 1.080 40 R CA 1.055 57.182 56.100 0.046 0.000 0.996 40 R CB -0.051 30.274 30.300 0.041 0.000 0.902 40 R HN 0.085 nan 8.270 nan 0.000 0.449 41 F N -0.819 118.998 119.950 -0.221 0.000 2.456 41 F HA 0.109 4.636 4.527 -0.000 0.000 0.298 41 F C 0.773 176.146 175.800 -0.711 0.000 1.104 41 F CA 0.737 58.459 58.000 -0.462 0.000 1.435 41 F CB 0.131 38.718 39.000 -0.688 0.000 1.078 41 F HN -0.028 nan 8.300 nan 0.000 0.546 42 F N -0.116 119.697 119.950 -0.228 0.000 2.654 42 F HA 0.152 4.679 4.527 -0.000 0.000 0.303 42 F C 1.766 177.217 175.800 -0.582 0.000 1.099 42 F CA -0.549 57.009 58.000 -0.738 0.000 1.270 42 F CB -0.863 37.806 39.000 -0.550 0.000 1.024 42 F HN 0.045 nan 8.300 nan 0.000 0.548 43 E N -0.541 119.559 120.200 -0.167 0.000 2.333 43 E HA -0.254 4.096 4.350 -0.000 0.000 0.198 43 E C 1.253 177.872 176.600 0.032 0.000 1.007 43 E CA 1.802 58.187 56.400 -0.024 0.000 0.845 43 E CB -0.802 28.908 29.700 0.015 0.000 0.766 43 E HN 0.642 nan 8.360 nan 0.000 0.507 44 H N -0.156 118.939 119.070 0.041 0.000 2.353 44 H HA -0.094 4.462 4.556 -0.000 0.000 0.300 44 H C 1.457 176.941 175.328 0.259 0.000 1.090 44 H CA 1.069 57.184 56.048 0.111 0.000 1.327 44 H CB -0.532 29.289 29.762 0.098 0.000 1.383 44 H HN 0.030 nan 8.280 nan 0.000 0.508 45 F N 1.507 121.453 119.950 -0.007 0.000 2.225 45 F HA -0.065 4.462 4.527 -0.000 0.000 0.302 45 F C 1.843 177.670 175.800 0.045 0.000 1.068 45 F CA 1.557 59.578 58.000 0.034 0.000 1.327 45 F CB -0.842 38.150 39.000 -0.014 0.000 1.043 45 F HN 0.624 nan 8.300 nan 0.000 0.506 46 G N -0.890 108.049 108.800 0.232 0.000 2.255 46 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.216 46 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.216 46 G C -1.111 173.852 174.900 0.104 0.000 1.307 46 G CA -0.400 44.783 45.100 0.138 0.000 1.162 46 G HN 0.055 nan 8.290 nan 0.000 0.494 47 D N 1.081 121.525 120.400 0.074 0.000 2.502 47 D HA 0.287 4.927 4.640 -0.000 0.000 0.249 47 D C 1.195 177.531 176.300 0.060 0.000 1.188 47 D CA 0.414 54.448 54.000 0.056 0.000 0.890 47 D CB 0.108 40.931 40.800 0.038 0.000 1.140 47 D HN 0.470 nan 8.370 nan 0.000 0.505 48 L N 3.054 124.312 121.223 0.058 0.000 3.110 48 L HA 0.092 4.432 4.340 -0.000 0.000 0.266 48 L C 2.078 178.969 176.870 0.036 0.000 1.257 48 L CA -0.284 54.587 54.840 0.051 0.000 1.038 48 L CB -0.020 42.080 42.059 0.068 0.000 1.395 48 L HN 0.337 nan 8.230 nan 0.000 0.566 49 S N -0.285 115.434 115.700 0.031 0.000 2.374 49 S HA -0.135 4.335 4.470 -0.000 0.000 0.227 49 S C 1.041 175.652 174.600 0.019 0.000 1.037 49 S CA 1.194 59.410 58.200 0.025 0.000 1.024 49 S CB -0.296 62.917 63.200 0.022 0.000 0.861 49 S HN 0.547 nan 8.310 nan 0.000 0.456 50 S N -0.772 114.935 115.700 0.012 0.000 2.697 50 S HA 0.873 5.343 4.470 -0.000 0.000 0.289 50 S C 0.902 175.500 174.600 -0.003 0.000 1.149 50 S CA -0.506 57.697 58.200 0.005 0.000 0.850 50 S CB 1.166 64.367 63.200 0.003 0.000 1.151 50 S HN 0.500 nan 8.310 nan 0.000 0.491 51 A N 1.026 123.840 122.820 -0.011 0.000 1.851 51 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 51 A C 1.727 179.299 177.584 -0.020 0.000 1.195 51 A CA 2.209 54.233 52.037 -0.022 0.000 0.622 51 A CB -1.594 17.389 19.000 -0.029 0.000 0.831 51 A HN 0.891 nan 8.150 nan 0.000 0.444 52 D N -0.365 120.025 120.400 -0.017 0.000 2.172 52 D HA -0.127 4.512 4.640 -0.000 0.000 0.196 52 D C 2.102 178.395 176.300 -0.013 0.000 0.999 52 D CA 1.586 55.576 54.000 -0.016 0.000 0.856 52 D CB -0.240 40.553 40.800 -0.013 0.000 0.934 52 D HN 0.400 nan 8.370 nan 0.000 0.453 53 A N -0.308 122.507 122.820 -0.007 0.000 1.898 53 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 53 A C 2.528 180.111 177.584 -0.003 0.000 1.181 53 A CA 1.304 53.339 52.037 -0.002 0.000 0.620 53 A CB -0.654 18.349 19.000 0.006 0.000 0.819 53 A HN 0.158 nan 8.150 nan 0.000 0.442 54 V N 0.383 120.294 119.914 -0.005 0.000 2.216 54 V HA -0.319 3.801 4.120 -0.000 0.000 0.243 54 V C 2.628 178.711 176.094 -0.019 0.000 1.044 54 V CA 2.141 64.437 62.300 -0.007 0.000 0.995 54 V CB -0.800 31.015 31.823 -0.013 0.000 0.633 54 V HN 0.531 nan 8.190 nan 0.000 0.446 55 M N 0.496 120.081 119.600 -0.026 0.000 2.164 55 M HA -0.211 4.269 4.480 -0.000 0.000 0.251 55 M C 0.903 177.186 176.300 -0.028 0.000 1.087 55 M CA 1.573 56.856 55.300 -0.029 0.000 1.071 55 M CB -1.665 30.917 32.600 -0.030 0.000 1.347 55 M HN 0.380 nan 8.290 nan 0.000 0.399 56 N N 1.468 120.155 118.700 -0.023 0.000 2.920 56 N HA 0.108 4.848 4.740 -0.000 0.000 0.310 56 N C -0.451 175.046 175.510 -0.022 0.000 1.384 56 N CA -0.006 53.031 53.050 -0.022 0.000 1.083 56 N CB -0.217 38.260 38.487 -0.017 0.000 1.389 56 N HN 0.278 nan 8.380 nan 0.000 0.521 57 N N 0.555 119.238 118.700 -0.030 0.000 2.573 57 N HA 0.246 4.985 4.740 -0.000 0.000 0.262 57 N C 0.803 176.275 175.510 -0.062 0.000 1.029 57 N CA -0.277 52.754 53.050 -0.031 0.000 0.882 57 N CB 1.344 39.825 38.487 -0.011 0.000 1.204 57 N HN 0.094 nan 8.380 nan 0.000 0.519 58 A N 4.406 127.188 122.820 -0.063 0.000 1.923 58 A HA -0.279 4.041 4.320 -0.000 0.000 0.222 58 A C 1.806 179.298 177.584 -0.153 0.000 1.258 58 A CA 2.040 54.025 52.037 -0.087 0.000 0.670 58 A CB -0.313 18.645 19.000 -0.071 0.000 0.834 58 A HN 0.680 nan 8.150 nan 0.000 0.470 59 K N -0.808 119.450 120.400 -0.237 0.000 2.366 59 K HA 0.057 4.377 4.320 -0.000 0.000 0.198 59 K C 1.789 178.039 176.600 -0.584 0.000 1.044 59 K CA 1.020 56.991 56.287 -0.527 0.000 0.973 59 K CB -0.250 31.742 32.500 -0.846 0.000 0.767 59 K HN 0.592 nan 8.250 nan 0.000 0.475 60 V N -1.693 118.069 119.914 -0.253 0.000 2.346 60 V HA -0.111 4.009 4.120 -0.000 0.000 0.244 60 V C 1.917 177.956 176.094 -0.092 0.000 1.037 60 V CA 1.055 63.293 62.300 -0.102 0.000 1.029 60 V CB -0.570 31.228 31.823 -0.041 0.000 0.663 60 V HN -0.020 nan 8.190 nan 0.000 0.454 61 K N 1.332 121.677 120.400 -0.091 0.000 2.052 61 K HA -0.205 4.114 4.320 -0.000 0.000 0.215 61 K C 2.326 178.881 176.600 -0.075 0.000 1.053 61 K CA 2.412 58.654 56.287 -0.075 0.000 0.934 61 K CB -1.036 31.423 32.500 -0.068 0.000 0.717 61 K HN 0.620 nan 8.250 nan 0.000 0.450 62 A N 0.031 122.791 122.820 -0.101 0.000 1.841 62 A HA -0.255 4.065 4.320 -0.000 0.000 0.216 62 A C 2.160 179.735 177.584 -0.015 0.000 1.199 62 A CA 2.224 54.213 52.037 -0.079 0.000 0.621 62 A CB -1.035 17.885 19.000 -0.134 0.000 0.835 62 A HN 0.594 nan 8.150 nan 0.000 0.445 63 H N -0.616 118.390 119.070 -0.107 0.000 2.428 63 H HA 0.103 4.659 4.556 -0.000 0.000 0.296 63 H C 1.995 177.374 175.328 0.084 0.000 1.062 63 H CA 1.481 57.561 56.048 0.053 0.000 1.350 63 H CB -0.593 29.312 29.762 0.238 0.000 1.403 63 H HN 0.340 nan 8.280 nan 0.000 0.533 64 G N 0.638 109.363 108.800 -0.126 0.000 2.462 64 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.220 64 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.220 64 G C 1.573 176.424 174.900 -0.083 0.000 1.121 64 G CA 0.791 45.809 45.100 -0.136 0.000 0.758 64 G HN 0.420 nan 8.290 nan 0.000 0.559 65 K N 0.343 120.711 120.400 -0.053 0.000 2.026 65 K HA -0.050 4.270 4.320 -0.000 0.000 0.208 65 K C 2.564 179.173 176.600 0.015 0.000 1.048 65 K CA 1.302 57.580 56.287 -0.016 0.000 0.929 65 K CB -0.128 32.366 32.500 -0.010 0.000 0.713 65 K HN 0.220 nan 8.250 nan 0.000 0.439 66 K N 0.615 121.015 120.400 0.000 0.000 2.025 66 K HA -0.078 4.242 4.320 -0.000 0.000 0.207 66 K C 2.117 178.759 176.600 0.070 0.000 1.049 66 K CA 1.061 57.382 56.287 0.056 0.000 0.933 66 K CB -0.288 32.284 32.500 0.120 0.000 0.714 66 K HN -0.090 nan 8.250 nan 0.000 0.438 67 V N 2.256 122.141 119.914 -0.049 0.000 2.252 67 V HA -0.315 3.805 4.120 -0.000 0.000 0.255 67 V C 2.251 178.471 176.094 0.211 0.000 1.071 67 V CA 1.805 64.141 62.300 0.061 0.000 1.050 67 V CB -0.406 31.395 31.823 -0.036 0.000 0.654 67 V HN 0.377 nan 8.190 nan 0.000 0.448 68 L N -0.878 120.450 121.223 0.175 0.000 2.168 68 L HA -0.038 4.302 4.340 -0.000 0.000 0.203 68 L C 2.345 179.434 176.870 0.364 0.000 1.078 68 L CA 1.676 56.687 54.840 0.286 0.000 0.780 68 L CB -1.068 41.090 42.059 0.166 0.000 0.939 68 L HN 0.381 nan 8.230 nan 0.000 0.451 69 D N 0.018 120.557 120.400 0.232 0.000 2.191 69 D HA -0.212 4.428 4.640 -0.000 0.000 0.195 69 D C 2.194 178.630 176.300 0.226 0.000 1.003 69 D CA 1.899 56.024 54.000 0.208 0.000 0.867 69 D CB 0.185 41.063 40.800 0.130 0.000 0.926 69 D HN 0.428 nan 8.370 nan 0.000 0.450 70 S N -1.161 114.679 115.700 0.233 0.000 2.486 70 S HA -0.022 4.448 4.470 -0.000 0.000 0.220 70 S C 1.915 176.664 174.600 0.248 0.000 1.011 70 S CA -0.278 58.041 58.200 0.197 0.000 0.921 70 S CB -0.369 62.957 63.200 0.210 0.000 0.785 70 S HN 0.119 nan 8.310 nan 0.000 0.517 71 F N 2.727 122.794 119.950 0.196 0.000 2.134 71 F HA 0.023 4.550 4.527 -0.000 0.000 0.299 71 F C 2.662 178.426 175.800 -0.059 0.000 1.097 71 F CA 1.321 59.388 58.000 0.112 0.000 1.264 71 F CB -0.667 38.396 39.000 0.104 0.000 1.001 71 F HN 0.190 nan 8.300 nan 0.000 0.479 72 S N 0.201 116.151 115.700 0.417 0.000 2.377 72 S HA -0.341 4.128 4.470 -0.000 0.000 0.224 72 S C 1.854 176.523 174.600 0.115 0.000 1.042 72 S CA 1.857 60.308 58.200 0.418 0.000 1.086 72 S CB -0.813 62.776 63.200 0.648 0.000 0.995 72 S HN 0.538 nan 8.310 nan 0.000 0.428 73 N N 1.038 119.809 118.700 0.118 0.000 2.132 73 N HA -0.114 4.626 4.740 -0.000 0.000 0.191 73 N C 1.548 177.042 175.510 -0.026 0.000 1.015 73 N CA 1.801 54.882 53.050 0.051 0.000 0.864 73 N CB -0.767 37.729 38.487 0.015 0.000 1.006 73 N HN 0.358 nan 8.380 nan 0.000 0.430 74 G N -0.650 108.075 108.800 -0.125 0.000 2.559 74 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.216 74 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.216 74 G C 1.338 176.118 174.900 -0.200 0.000 1.126 74 G CA 0.495 45.505 45.100 -0.150 0.000 0.778 74 G HN 0.218 nan 8.290 nan 0.000 0.543 75 M N 0.551 119.983 119.600 -0.280 0.000 2.123 75 M HA 0.078 4.558 4.480 -0.000 0.000 0.263 75 M C 2.414 178.603 176.300 -0.184 0.000 1.069 75 M CA 1.052 56.165 55.300 -0.313 0.000 1.133 75 M CB -1.017 31.286 32.600 -0.495 0.000 1.356 75 M HN 0.159 nan 8.290 nan 0.000 0.415 76 K N -0.218 120.094 120.400 -0.145 0.000 2.044 76 K HA -0.156 4.164 4.320 -0.000 0.000 0.210 76 K C 0.921 177.308 176.600 -0.355 0.000 1.049 76 K CA 1.106 57.255 56.287 -0.229 0.000 0.927 76 K CB -0.286 32.062 32.500 -0.255 0.000 0.713 76 K HN 0.526 nan 8.250 nan 0.000 0.443 77 H N 0.284 119.284 119.070 -0.116 0.000 2.579 77 H HA 0.112 4.668 4.556 -0.000 0.000 0.289 77 H C 0.327 175.590 175.328 -0.107 0.000 1.270 77 H CA -0.081 55.900 56.048 -0.112 0.000 1.060 77 H CB -0.191 29.486 29.762 -0.141 0.000 1.554 77 H HN 0.074 nan 8.280 nan 0.000 0.515 78 L N 0.964 122.159 121.223 -0.045 0.000 2.873 78 L HA -0.014 4.326 4.340 -0.000 0.000 0.252 78 L C 0.230 177.078 176.870 -0.037 0.000 1.266 78 L CA 0.412 55.217 54.840 -0.059 0.000 1.111 78 L CB 0.050 42.042 42.059 -0.111 0.000 1.440 78 L HN 0.226 nan 8.230 nan 0.000 0.427 79 D N -1.548 118.845 120.400 -0.012 0.000 2.401 79 D HA 0.050 4.690 4.640 -0.000 0.000 0.269 79 D C -0.124 176.174 176.300 -0.003 0.000 1.117 79 D CA 0.156 54.150 54.000 -0.010 0.000 0.829 79 D CB 0.744 41.537 40.800 -0.013 0.000 1.350 79 D HN 0.137 nan 8.370 nan 0.000 0.529 80 D N 1.177 121.580 120.400 0.004 0.000 2.517 80 D HA 0.208 4.848 4.640 -0.000 0.000 0.301 80 D C 1.095 177.392 176.300 -0.005 0.000 1.202 80 D CA -0.163 53.831 54.000 -0.011 0.000 0.910 80 D CB 0.204 40.988 40.800 -0.027 0.000 1.021 80 D HN -0.060 nan 8.370 nan 0.000 0.499 81 L N 1.224 122.471 121.223 0.040 0.000 2.270 81 L HA 0.041 4.380 4.340 -0.000 0.000 0.210 81 L C 2.070 179.045 176.870 0.175 0.000 1.104 81 L CA 0.545 55.483 54.840 0.162 0.000 0.804 81 L CB 0.011 42.151 42.059 0.135 0.000 0.937 81 L HN 0.192 nan 8.230 nan 0.000 0.450 82 K N 0.317 120.739 120.400 0.036 0.000 2.097 82 K HA -0.047 4.273 4.320 -0.000 0.000 0.205 82 K C 1.784 178.348 176.600 -0.061 0.000 1.050 82 K CA 0.983 57.240 56.287 -0.049 0.000 0.938 82 K CB -0.333 32.070 32.500 -0.162 0.000 0.718 82 K HN 0.323 nan 8.250 nan 0.000 0.442 83 G N 1.165 109.925 108.800 -0.067 0.000 2.611 83 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.147 83 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.147 83 G C 1.220 176.047 174.900 -0.122 0.000 1.798 83 G CA 1.625 46.667 45.100 -0.096 0.000 0.973 83 G HN 0.333 nan 8.290 nan 0.000 0.416 84 T N -0.620 113.793 114.554 -0.235 0.000 2.850 84 T HA -0.432 3.918 4.350 -0.000 0.000 0.232 84 T C 1.953 176.414 174.700 -0.397 0.000 1.186 84 T CA 3.045 64.897 62.100 -0.413 0.000 1.104 84 T CB -1.088 67.390 68.868 -0.651 0.000 0.792 84 T HN 0.242 nan 8.240 nan 0.000 0.505 85 F N 2.557 122.435 119.950 -0.119 0.000 2.259 85 F HA 0.431 4.958 4.527 -0.000 0.000 0.298 85 F C 3.039 178.786 175.800 -0.090 0.000 1.088 85 F CA 0.311 58.247 58.000 -0.107 0.000 1.358 85 F CB -1.247 37.669 39.000 -0.140 0.000 1.040 85 F HN 0.468 nan 8.300 nan 0.000 0.505 86 A N 0.087 122.941 122.820 0.056 0.000 1.883 86 A HA -0.409 3.911 4.320 -0.000 0.000 0.232 86 A C 2.125 179.717 177.584 0.013 0.000 1.671 86 A CA 2.481 54.519 52.037 0.002 0.000 0.748 86 A CB -1.338 17.637 19.000 -0.042 0.000 0.850 86 A HN 0.449 nan 8.150 nan 0.000 0.488 87 Q N -0.985 118.818 119.800 0.004 0.000 2.557 87 Q HA 0.107 4.447 4.340 -0.000 0.000 0.217 87 Q C 1.410 177.451 176.000 0.068 0.000 0.978 87 Q CA 0.524 56.337 55.803 0.017 0.000 0.950 87 Q CB -0.101 28.635 28.738 -0.004 0.000 0.991 87 Q HN 0.783 nan 8.270 nan 0.000 0.533 88 L N -1.906 119.389 121.223 0.120 0.000 2.663 88 L HA 0.001 4.341 4.340 -0.000 0.000 0.218 88 L C 2.209 179.262 176.870 0.305 0.000 1.043 88 L CA 0.542 55.529 54.840 0.245 0.000 0.876 88 L CB -0.129 42.105 42.059 0.292 0.000 1.263 88 L HN 0.116 nan 8.230 nan 0.000 0.486 89 S N 0.607 116.376 115.700 0.114 0.000 2.359 89 S HA -0.340 4.130 4.470 -0.000 0.000 0.222 89 S C 1.777 176.397 174.600 0.033 0.000 1.038 89 S CA 2.325 60.522 58.200 -0.005 0.000 1.051 89 S CB -0.292 62.866 63.200 -0.070 0.000 0.944 89 S HN 0.480 nan 8.310 nan 0.000 0.433 90 E N 0.158 120.364 120.200 0.009 0.000 2.086 90 E HA -0.266 4.084 4.350 -0.000 0.000 0.205 90 E C 2.130 178.719 176.600 -0.018 0.000 1.027 90 E CA 1.829 58.215 56.400 -0.023 0.000 0.830 90 E CB -0.527 29.163 29.700 -0.016 0.000 0.751 90 E HN 0.594 nan 8.360 nan 0.000 0.456 91 L N 0.053 121.298 121.223 0.038 0.000 2.083 91 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 91 L C 2.051 178.885 176.870 -0.060 0.000 1.083 91 L CA 2.177 57.007 54.840 -0.016 0.000 0.752 91 L CB -0.320 41.737 42.059 -0.003 0.000 0.899 91 L HN 0.216 nan 8.230 nan 0.000 0.433 92 H N -2.137 116.955 119.070 0.036 0.000 2.403 92 H HA -0.020 4.536 4.556 -0.000 0.000 0.298 92 H C 2.197 177.579 175.328 0.090 0.000 1.059 92 H CA 1.807 57.932 56.048 0.128 0.000 1.363 92 H CB -0.198 29.751 29.762 0.312 0.000 1.410 92 H HN 0.421 nan 8.280 nan 0.000 0.528 93 C N 0.043 119.375 119.300 0.053 0.000 2.507 93 C HA 0.036 4.496 4.460 -0.000 0.000 0.280 93 C C 0.899 175.700 174.990 -0.315 0.000 1.345 93 C CA 0.345 59.246 59.018 -0.195 0.000 1.736 93 C CB 0.063 27.428 27.740 -0.626 0.000 2.060 93 C HN 0.599 nan 8.230 nan 0.000 0.498 94 D N 0.004 120.214 120.400 -0.317 0.000 2.535 94 D HA 0.093 4.733 4.640 -0.000 0.000 0.229 94 D C 0.943 177.013 176.300 -0.384 0.000 1.238 94 D CA 0.199 53.970 54.000 -0.381 0.000 0.824 94 D CB 0.095 40.792 40.800 -0.172 0.000 1.045 94 D HN 0.447 nan 8.370 nan 0.000 0.500 95 K N 0.220 120.397 120.400 -0.371 0.000 2.521 95 K HA 0.301 4.621 4.320 -0.000 0.000 0.213 95 K C 0.895 177.390 176.600 -0.174 0.000 1.223 95 K CA 0.190 56.348 56.287 -0.216 0.000 1.013 95 K CB 0.829 33.264 32.500 -0.109 0.000 1.017 95 K HN -0.045 nan 8.250 nan 0.000 0.591 96 L N -0.935 120.143 121.223 -0.242 0.000 2.758 96 L HA 0.227 4.567 4.340 -0.000 0.000 0.234 96 L C -0.261 176.773 176.870 0.274 0.000 1.049 96 L CA -0.286 54.601 54.840 0.078 0.000 0.908 96 L CB 0.342 42.465 42.059 0.107 0.000 1.362 96 L HN 0.258 nan 8.230 nan 0.000 0.499 97 H N -0.381 118.831 119.070 0.236 0.000 2.880 97 H HA -0.097 4.459 4.556 -0.000 0.000 0.304 97 H C -0.142 175.424 175.328 0.397 0.000 1.259 97 H CA 0.128 56.335 56.048 0.266 0.000 1.153 97 H CB -2.173 27.696 29.762 0.178 0.000 1.395 97 H HN 0.043 nan 8.280 nan 0.000 0.420 98 V N 1.537 121.665 119.914 0.356 0.000 2.446 98 V HA -0.019 4.101 4.120 -0.000 0.000 0.276 98 V C 1.106 177.280 176.094 0.133 0.000 1.030 98 V CA 0.137 62.464 62.300 0.044 0.000 1.033 98 V CB 1.073 32.795 31.823 -0.168 0.000 0.993 98 V HN 0.334 nan 8.190 nan 0.000 0.477 99 D N 6.761 127.177 120.400 0.027 0.000 2.424 99 D HA 0.127 4.767 4.640 -0.000 0.000 0.244 99 D C -1.394 174.804 176.300 -0.171 0.000 1.134 99 D CA -1.079 52.916 54.000 -0.008 0.000 0.881 99 D CB 1.466 42.247 40.800 -0.031 0.000 1.191 99 D HN 0.249 nan 8.370 nan 0.000 0.445 100 P HA -0.204 nan 4.420 nan 0.000 0.216 100 P C 0.883 178.203 177.300 0.033 0.000 1.157 100 P CA 1.144 64.375 63.100 0.217 0.000 0.880 100 P CB 0.134 31.878 31.700 0.074 0.000 0.791 101 E N -0.765 119.402 120.200 -0.056 0.000 2.333 101 E HA -0.194 4.156 4.350 -0.000 0.000 0.200 101 E C 1.522 178.073 176.600 -0.082 0.000 1.010 101 E CA 1.160 57.533 56.400 -0.044 0.000 0.841 101 E CB -0.855 28.809 29.700 -0.060 0.000 0.757 101 E HN 0.196 nan 8.360 nan 0.000 0.508 102 N N -0.876 117.686 118.700 -0.231 0.000 2.416 102 N HA -0.057 4.683 4.740 -0.000 0.000 0.177 102 N C 1.122 176.480 175.510 -0.254 0.000 1.036 102 N CA 0.526 53.421 53.050 -0.258 0.000 0.901 102 N CB -0.146 38.146 38.487 -0.325 0.000 0.976 102 N HN 0.227 nan 8.380 nan 0.000 0.444 103 F N 1.898 121.854 119.950 0.011 0.000 2.146 103 F HA 0.006 4.532 4.527 -0.000 0.000 0.298 103 F C 2.291 178.103 175.800 0.020 0.000 1.096 103 F CA 0.774 58.771 58.000 -0.006 0.000 1.275 103 F CB -0.420 38.551 39.000 -0.047 0.000 1.008 103 F HN -0.097 nan 8.300 nan 0.000 0.480 104 K N 0.515 121.020 120.400 0.176 0.000 2.009 104 K HA -0.177 4.143 4.320 -0.000 0.000 0.210 104 K C 2.124 178.785 176.600 0.101 0.000 1.049 104 K CA 1.577 57.934 56.287 0.118 0.000 0.929 104 K CB -0.713 31.832 32.500 0.074 0.000 0.714 104 K HN 0.295 nan 8.250 nan 0.000 0.440 105 L N 0.556 121.807 121.223 0.048 0.000 2.017 105 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 105 L C 2.481 179.462 176.870 0.184 0.000 1.073 105 L CA 0.648 55.535 54.840 0.078 0.000 0.745 105 L CB -0.494 41.468 42.059 -0.161 0.000 0.894 105 L HN 0.181 nan 8.230 nan 0.000 0.432 106 L N 0.480 121.787 121.223 0.140 0.000 2.191 106 L HA -0.079 4.261 4.340 -0.000 0.000 0.212 106 L C 2.212 179.166 176.870 0.140 0.000 1.103 106 L CA 1.862 56.786 54.840 0.140 0.000 0.769 106 L CB -0.996 41.150 42.059 0.144 0.000 0.908 106 L HN 0.144 nan 8.230 nan 0.000 0.438 107 G N -1.329 107.570 108.800 0.165 0.000 2.430 107 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.216 107 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.216 107 G C 1.428 176.421 174.900 0.155 0.000 1.146 107 G CA 0.681 45.888 45.100 0.179 0.000 0.793 107 G HN 0.524 nan 8.290 nan 0.000 0.537 108 N N -0.121 118.672 118.700 0.155 0.000 2.148 108 N HA -0.064 4.676 4.740 -0.000 0.000 0.186 108 N C 2.251 177.841 175.510 0.133 0.000 1.031 108 N CA 0.806 53.949 53.050 0.155 0.000 0.848 108 N CB -0.042 38.545 38.487 0.167 0.000 1.005 108 N HN 0.075 nan 8.380 nan 0.000 0.427 109 V N 2.670 122.665 119.914 0.135 0.000 2.317 109 V HA -0.258 3.862 4.120 -0.000 0.000 0.251 109 V C 2.272 178.388 176.094 0.037 0.000 1.065 109 V CA 1.435 63.776 62.300 0.068 0.000 1.049 109 V CB -0.653 31.198 31.823 0.047 0.000 0.651 109 V HN 0.419 nan 8.190 nan 0.000 0.450 110 L N -0.060 121.181 121.223 0.030 0.000 1.970 110 L HA -0.177 4.163 4.340 -0.000 0.000 0.212 110 L C 2.522 179.394 176.870 0.003 0.000 1.071 110 L CA 2.323 57.151 54.840 -0.021 0.000 0.751 110 L CB -0.559 41.432 42.059 -0.114 0.000 0.889 110 L HN 0.218 nan 8.230 nan 0.000 0.432 111 V N 0.109 120.068 119.914 0.074 0.000 2.278 111 V HA -0.346 3.774 4.120 -0.000 0.000 0.251 111 V C 2.750 178.912 176.094 0.114 0.000 1.062 111 V CA 1.900 64.290 62.300 0.151 0.000 1.038 111 V CB -0.614 31.368 31.823 0.265 0.000 0.646 111 V HN 0.381 nan 8.190 nan 0.000 0.447 112 V N -0.335 119.635 119.914 0.093 0.000 2.250 112 V HA -0.305 3.815 4.120 -0.000 0.000 0.250 112 V C 2.398 178.497 176.094 0.008 0.000 1.060 112 V CA 2.354 64.689 62.300 0.058 0.000 1.030 112 V CB -0.612 31.233 31.823 0.036 0.000 0.643 112 V HN 0.427 nan 8.190 nan 0.000 0.445 113 V N -0.291 119.623 119.914 -0.001 0.000 2.250 113 V HA -0.344 3.776 4.120 -0.000 0.000 0.250 113 V C 2.324 178.434 176.094 0.027 0.000 1.060 113 V CA 2.473 64.786 62.300 0.020 0.000 1.030 113 V CB -0.707 31.141 31.823 0.041 0.000 0.643 113 V HN 0.465 nan 8.190 nan 0.000 0.445 114 L N 0.074 121.227 121.223 -0.117 0.000 2.043 114 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 114 L C 2.691 179.306 176.870 -0.425 0.000 1.075 114 L CA 1.745 56.371 54.840 -0.357 0.000 0.752 114 L CB -0.813 40.706 42.059 -0.901 0.000 0.891 114 L HN 0.399 nan 8.230 nan 0.000 0.432 115 A N -0.569 122.064 122.820 -0.311 0.000 2.019 115 A HA -0.212 4.107 4.320 -0.000 0.000 0.219 115 A C 2.432 180.017 177.584 0.001 0.000 1.164 115 A CA 1.512 53.556 52.037 0.012 0.000 0.644 115 A CB -0.473 18.650 19.000 0.205 0.000 0.805 115 A HN 0.361 nan 8.150 nan 0.000 0.449 116 R N -2.238 118.220 120.500 -0.070 0.000 2.265 116 R HA 0.065 4.405 4.340 -0.000 0.000 0.194 116 R C 1.464 177.598 176.300 -0.278 0.000 0.931 116 R CA 0.568 56.576 56.100 -0.153 0.000 1.032 116 R CB -0.036 30.150 30.300 -0.191 0.000 0.980 116 R HN 0.699 nan 8.270 nan 0.000 0.497 117 H N -2.022 116.964 119.070 -0.140 0.000 2.431 117 H HA 0.069 4.625 4.556 -0.000 0.000 0.295 117 H C 0.838 175.865 175.328 -0.502 0.000 1.038 117 H CA 1.380 57.249 56.048 -0.300 0.000 1.360 117 H CB 0.446 30.026 29.762 -0.303 0.000 1.433 117 H HN 0.257 nan 8.280 nan 0.000 0.536 118 H N -1.458 117.633 119.070 0.034 0.000 2.827 118 H HA 0.242 4.798 4.556 -0.000 0.000 0.269 118 H C 1.759 177.111 175.328 0.040 0.000 1.031 118 H CA 0.279 56.362 56.048 0.059 0.000 1.202 118 H CB 0.567 30.399 29.762 0.116 0.000 1.511 118 H HN 0.442 nan 8.280 nan 0.000 0.517 119 G N 1.238 110.094 108.800 0.094 0.000 2.699 119 G HA2 -0.491 3.469 3.960 -0.000 0.000 0.347 119 G HA3 -0.491 3.469 3.960 -0.000 0.000 0.347 119 G C 1.933 176.888 174.900 0.093 0.000 1.225 119 G CA 2.270 47.414 45.100 0.074 0.000 0.973 119 G HN 0.589 nan 8.290 nan 0.000 0.551 120 S N -0.003 115.729 115.700 0.053 0.000 2.420 120 S HA -0.096 4.374 4.470 -0.000 0.000 0.237 120 S C 1.807 176.426 174.600 0.032 0.000 1.023 120 S CA 2.187 60.407 58.200 0.034 0.000 0.991 120 S CB -0.206 63.008 63.200 0.022 0.000 0.792 120 S HN 0.660 nan 8.310 nan 0.000 0.488 121 E N -0.206 120.030 120.200 0.060 0.000 2.371 121 E HA 0.150 4.499 4.350 -0.000 0.000 0.194 121 E C -0.379 176.196 176.600 -0.042 0.000 1.012 121 E CA 0.044 56.458 56.400 0.024 0.000 0.860 121 E CB -0.019 29.732 29.700 0.085 0.000 0.811 121 E HN 0.580 nan 8.360 nan 0.000 0.502 122 F N 3.190 123.028 119.950 -0.186 0.000 2.541 122 F HA 0.067 4.594 4.527 0.000 0.000 0.351 122 F C 0.340 176.042 175.800 -0.164 0.000 1.209 122 F CA -0.673 57.162 58.000 -0.274 0.000 1.277 122 F CB -0.436 38.461 39.000 -0.171 0.000 1.632 122 F HN -0.258 nan 8.300 nan 0.000 0.619 123 T N 2.356 116.743 114.554 -0.278 0.000 2.860 123 T HA 0.168 4.518 4.350 -0.000 0.000 0.299 123 T C -1.609 172.926 174.700 -0.275 0.000 1.045 123 T CA -1.419 60.557 62.100 -0.207 0.000 1.071 123 T CB 0.845 69.623 68.868 -0.151 0.000 0.985 123 T HN 0.194 nan 8.240 nan 0.000 0.537 124 P HA -0.000 nan 4.420 nan 0.000 0.221 124 P C 1.530 178.741 177.300 -0.148 0.000 1.145 124 P CA 0.504 63.515 63.100 -0.148 0.000 0.795 124 P CB 0.062 31.713 31.700 -0.081 0.000 0.775 125 L N -1.175 119.969 121.223 -0.132 0.000 2.049 125 L HA -0.081 4.259 4.340 -0.000 0.000 0.203 125 L C 2.195 178.999 176.870 -0.110 0.000 1.074 125 L CA 1.176 55.961 54.840 -0.092 0.000 0.749 125 L CB -0.705 41.319 42.059 -0.058 0.000 0.907 125 L HN -0.041 nan 8.230 nan 0.000 0.439 126 L N -0.147 120.965 121.223 -0.185 0.000 2.127 126 L HA -0.286 4.054 4.340 -0.000 0.000 0.211 126 L C 2.479 179.221 176.870 -0.213 0.000 1.089 126 L CA 1.628 56.371 54.840 -0.161 0.000 0.757 126 L CB -0.661 41.211 42.059 -0.311 0.000 0.899 126 L HN 0.533 nan 8.230 nan 0.000 0.434 127 Q N -0.196 119.299 119.800 -0.508 0.000 1.969 127 Q HA -0.180 4.160 4.340 -0.000 0.000 0.198 127 Q C 2.297 178.274 176.000 -0.038 0.000 0.978 127 Q CA 1.684 57.247 55.803 -0.401 0.000 0.830 127 Q CB -0.034 28.442 28.738 -0.437 0.000 0.896 127 Q HN 0.411 nan 8.270 nan 0.000 0.431 128 A N 0.794 123.579 122.820 -0.059 0.000 1.944 128 A HA -0.354 3.966 4.320 -0.000 0.000 0.222 128 A C 1.841 179.452 177.584 0.046 0.000 1.237 128 A CA 2.316 54.352 52.037 -0.001 0.000 0.668 128 A CB -0.941 18.048 19.000 -0.019 0.000 0.830 128 A HN 0.556 nan 8.150 nan 0.000 0.471 129 E N -1.108 119.131 120.200 0.065 0.000 2.001 129 E HA -0.071 4.279 4.350 -0.000 0.000 0.193 129 E C 1.665 178.353 176.600 0.147 0.000 0.994 129 E CA 1.273 57.727 56.400 0.090 0.000 0.815 129 E CB -0.577 29.178 29.700 0.093 0.000 0.770 129 E HN 0.616 nan 8.360 nan 0.000 0.453 130 F N 0.645 120.646 119.950 0.085 0.000 2.184 130 F HA -0.275 4.252 4.527 -0.000 0.000 0.301 130 F C 2.469 178.364 175.800 0.158 0.000 1.076 130 F CA 1.338 59.445 58.000 0.178 0.000 1.295 130 F CB -0.033 39.158 39.000 0.318 0.000 1.026 130 F HN 0.099 nan 8.300 nan 0.000 0.494 131 Q N 0.387 120.360 119.800 0.288 0.000 2.167 131 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 131 Q C 2.077 178.148 176.000 0.118 0.000 0.970 131 Q CA 1.246 57.161 55.803 0.188 0.000 0.855 131 Q CB -0.065 28.752 28.738 0.131 0.000 0.911 131 Q HN 0.150 nan 8.270 nan 0.000 0.438 132 K N -0.571 119.878 120.400 0.083 0.000 2.026 132 K HA -0.119 4.201 4.320 -0.000 0.000 0.208 132 K C 1.954 178.566 176.600 0.020 0.000 1.048 132 K CA 1.454 57.762 56.287 0.036 0.000 0.929 132 K CB -0.470 32.037 32.500 0.011 0.000 0.713 132 K HN 0.127 nan 8.250 nan 0.000 0.439 133 V N 1.751 121.669 119.914 0.007 0.000 2.220 133 V HA -0.278 3.841 4.120 -0.000 0.000 0.242 133 V C 2.567 178.673 176.094 0.020 0.000 1.041 133 V CA 2.224 64.497 62.300 -0.045 0.000 0.990 133 V CB -1.220 30.523 31.823 -0.134 0.000 0.634 133 V HN 0.261 nan 8.190 nan 0.000 0.452 134 V N 0.574 120.606 119.914 0.196 0.000 2.277 134 V HA -0.323 3.797 4.120 -0.000 0.000 0.253 134 V C 2.515 178.662 176.094 0.088 0.000 1.067 134 V CA 2.677 65.129 62.300 0.253 0.000 1.047 134 V CB -1.674 30.374 31.823 0.375 0.000 0.649 134 V HN 0.531 nan 8.190 nan 0.000 0.447 135 A N 1.143 124.011 122.820 0.079 0.000 1.903 135 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 135 A C 2.458 180.035 177.584 -0.011 0.000 1.191 135 A CA 2.904 54.965 52.037 0.041 0.000 0.638 135 A CB -1.761 17.264 19.000 0.041 0.000 0.823 135 A HN 0.936 nan 8.150 nan 0.000 0.451 136 G N -0.640 108.139 108.800 -0.036 0.000 2.552 136 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.216 136 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.216 136 G C 1.520 176.323 174.900 -0.162 0.000 1.240 136 G CA 1.490 46.547 45.100 -0.072 0.000 0.796 136 G HN 0.396 nan 8.290 nan 0.000 0.568 137 V N 1.801 121.549 119.914 -0.276 0.000 2.311 137 V HA -0.300 3.820 4.120 -0.000 0.000 0.256 137 V C 3.312 179.101 176.094 -0.509 0.000 1.077 137 V CA 2.505 64.455 62.300 -0.583 0.000 1.067 137 V CB -0.980 30.436 31.823 -0.677 0.000 0.659 137 V HN 0.535 nan 8.190 nan 0.000 0.451 138 A N -0.550 122.133 122.820 -0.230 0.000 2.014 138 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 138 A C 2.003 179.490 177.584 -0.161 0.000 1.163 138 A CA 1.528 53.483 52.037 -0.137 0.000 0.652 138 A CB -0.527 18.506 19.000 0.055 0.000 0.808 138 A HN 0.583 nan 8.150 nan 0.000 0.449 139 N N 0.454 119.088 118.700 -0.111 0.000 2.331 139 N HA -0.020 4.720 4.740 -0.000 0.000 0.180 139 N C 1.718 177.196 175.510 -0.052 0.000 1.019 139 N CA 1.280 54.301 53.050 -0.048 0.000 0.881 139 N CB -0.349 38.143 38.487 0.008 0.000 0.972 139 N HN 0.451 nan 8.380 nan 0.000 0.435 140 A N 0.381 123.105 122.820 -0.161 0.000 2.016 140 A HA 0.051 4.371 4.320 -0.000 0.000 0.217 140 A C 2.130 179.575 177.584 -0.232 0.000 1.162 140 A CA 0.567 52.529 52.037 -0.125 0.000 0.662 140 A CB -0.182 18.719 19.000 -0.166 0.000 0.812 140 A HN 0.136 nan 8.150 nan 0.000 0.450 141 L N -1.167 119.752 121.223 -0.508 0.000 2.127 141 L HA -0.040 4.300 4.340 -0.000 0.000 0.203 141 L C 3.031 179.504 176.870 -0.662 0.000 1.080 141 L CA 1.387 55.806 54.840 -0.702 0.000 0.768 141 L CB -1.118 40.189 42.059 -1.254 0.000 0.924 141 L HN 0.449 nan 8.230 nan 0.000 0.444 142 A N -0.614 121.830 122.820 -0.626 0.000 1.883 142 A HA -0.298 4.022 4.320 -0.000 0.000 0.217 142 A C 1.894 179.379 177.584 -0.165 0.000 1.186 142 A CA 1.828 53.731 52.037 -0.224 0.000 0.624 142 A CB -0.932 18.049 19.000 -0.032 0.000 0.822 142 A HN 0.475 nan 8.150 nan 0.000 0.444 143 H N -0.888 118.031 119.070 -0.252 0.000 2.237 143 H HA -0.317 4.239 4.556 -0.000 0.000 0.266 143 H C 2.291 177.376 175.328 -0.403 0.000 1.136 143 H CA 2.855 58.728 56.048 -0.292 0.000 1.236 143 H CB -0.058 29.660 29.762 -0.072 0.000 1.480 143 H HN 0.358 nan 8.280 nan 0.000 0.570 144 R N -0.931 119.527 120.500 -0.071 0.000 2.305 144 R HA -0.350 3.990 4.340 -0.000 0.000 0.226 144 R C 2.149 178.351 176.300 -0.163 0.000 1.105 144 R CA 2.497 58.515 56.100 -0.137 0.000 0.832 144 R CB -1.607 28.546 30.300 -0.244 0.000 0.982 144 R HN 0.498 nan 8.270 nan 0.000 0.391 145 Y N 0.281 120.460 120.300 -0.203 0.000 2.100 145 Y HA -0.298 4.252 4.550 -0.000 0.000 0.267 145 Y C 1.829 177.690 175.900 -0.064 0.000 1.250 145 Y CA 2.025 60.041 58.100 -0.141 0.000 1.105 145 Y CB -0.925 37.445 38.460 -0.151 0.000 0.924 145 Y HN 0.428 nan 8.280 nan 0.000 0.508 146 H N 0.000 119.168 119.070 0.164 0.000 2.539 146 H HA 0.000 4.556 4.556 0.000 0.000 0.296 146 H CA 0.000 56.098 56.048 0.084 0.000 1.023 146 H CB 0.000 29.750 29.762 -0.020 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496