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 3d1k_1_B DATA FIRST_RESID 1 DATA SEQUENCE VEWTDKERSI ISDIFSHMDY DDIGPKALSR CLVVYPWTQR YFSGFGNLYN DATA SEQUENCE AEGIMSNANV AAHGIKVLHG LDRGMKNMDN IADAYTDLST LHSEKLHVDP DATA SEQUENCE DNFKLLSDCI TIVLAAKMGH AFTAETQGAF QKFLAAVVSA LGKQYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.855 176.094 -0.398 0.000 1.182 1 V CA 0.000 62.096 62.300 -0.340 0.000 1.235 1 V CB 0.000 31.554 31.823 -0.448 0.000 1.184 2 E N 4.368 124.269 120.200 -0.497 0.000 2.179 2 E HA 0.688 5.030 4.350 -0.013 0.000 0.275 2 E C -1.747 174.548 176.600 -0.509 0.000 0.945 2 E CA -0.191 56.009 56.400 -0.332 0.000 0.792 2 E CB 1.450 31.045 29.700 -0.175 0.000 1.125 2 E HN 0.576 nan 8.360 nan 0.000 0.397 3 W N 2.578 123.898 121.300 0.033 0.000 2.702 3 W HA 0.365 5.016 4.660 -0.014 0.000 0.331 3 W C -0.031 176.507 176.519 0.031 0.000 1.049 3 W CA -0.935 56.434 57.345 0.040 0.000 1.230 3 W CB 1.731 31.221 29.460 0.050 0.000 1.408 3 W HN 0.460 nan 8.180 nan 0.000 0.492 4 T N -1.813 112.905 114.554 0.273 0.000 2.882 4 T HA 0.139 4.482 4.350 -0.013 0.000 0.287 4 T C 0.671 175.469 174.700 0.165 0.000 1.014 4 T CA -0.358 61.843 62.100 0.167 0.000 1.049 4 T CB 1.326 70.263 68.868 0.115 0.000 1.001 4 T HN 0.357 nan 8.240 nan 0.000 0.525 5 D N 0.204 120.667 120.400 0.105 0.000 2.144 5 D HA -0.078 4.554 4.640 -0.013 0.000 0.199 5 D C 1.917 178.259 176.300 0.071 0.000 0.984 5 D CA 1.271 55.317 54.000 0.077 0.000 0.834 5 D CB -0.157 40.675 40.800 0.053 0.000 0.955 5 D HN 0.763 nan 8.370 nan 0.000 0.465 6 K N 0.776 121.220 120.400 0.073 0.000 2.057 6 K HA -0.159 4.153 4.320 -0.013 0.000 0.207 6 K C 1.850 178.499 176.600 0.083 0.000 1.049 6 K CA 1.211 57.537 56.287 0.064 0.000 0.931 6 K CB 0.099 32.632 32.500 0.054 0.000 0.714 6 K HN 0.078 nan 8.250 nan 0.000 0.440 7 E N 0.021 120.302 120.200 0.135 0.000 2.077 7 E HA -0.181 4.161 4.350 -0.013 0.000 0.193 7 E C 2.169 178.827 176.600 0.097 0.000 0.989 7 E CA 1.213 57.723 56.400 0.184 0.000 0.800 7 E CB 0.034 29.963 29.700 0.382 0.000 0.746 7 E HN 0.264 nan 8.360 nan 0.000 0.452 8 R N 0.238 120.774 120.500 0.060 0.000 2.091 8 R HA -0.119 4.213 4.340 -0.013 0.000 0.238 8 R C 2.627 178.909 176.300 -0.030 0.000 1.136 8 R CA 1.394 57.463 56.100 -0.051 0.000 0.959 8 R CB -0.401 29.881 30.300 -0.030 0.000 0.856 8 R HN 0.037 nan 8.270 nan 0.000 0.437 9 S N 0.668 116.374 115.700 0.011 0.000 2.368 9 S HA -0.087 4.375 4.470 -0.013 0.000 0.224 9 S C 1.952 176.568 174.600 0.026 0.000 1.029 9 S CA 0.972 59.182 58.200 0.017 0.000 0.988 9 S CB -0.109 63.107 63.200 0.026 0.000 0.838 9 S HN 0.200 nan 8.310 nan 0.000 0.462 10 I N 1.478 122.070 120.570 0.037 0.000 2.179 10 I HA -0.168 3.994 4.170 -0.013 0.000 0.242 10 I C 2.149 178.300 176.117 0.056 0.000 1.088 10 I CA 0.923 62.250 61.300 0.045 0.000 1.357 10 I CB -0.318 37.715 38.000 0.056 0.000 1.051 10 I HN 0.333 nan 8.210 nan 0.000 0.409 11 I N 0.102 120.697 120.570 0.043 0.000 2.179 11 I HA -0.285 3.877 4.170 -0.013 0.000 0.242 11 I C 2.793 178.974 176.117 0.107 0.000 1.088 11 I CA 1.527 62.860 61.300 0.056 0.000 1.357 11 I CB -1.321 36.592 38.000 -0.144 0.000 1.051 11 I HN 0.237 nan 8.210 nan 0.000 0.409 12 S N 0.552 116.266 115.700 0.023 0.000 2.370 12 S HA -0.256 4.206 4.470 -0.013 0.000 0.226 12 S C 1.871 176.523 174.600 0.088 0.000 1.033 12 S CA 2.072 60.297 58.200 0.042 0.000 1.011 12 S CB -0.259 62.938 63.200 -0.005 0.000 0.852 12 S HN 0.466 nan 8.310 nan 0.000 0.457 13 D N 0.683 121.131 120.400 0.080 0.000 2.117 13 D HA -0.044 4.588 4.640 -0.013 0.000 0.197 13 D C 1.874 178.255 176.300 0.136 0.000 0.987 13 D CA 1.242 55.317 54.000 0.126 0.000 0.829 13 D CB -0.420 40.442 40.800 0.103 0.000 0.961 13 D HN 0.533 nan 8.370 nan 0.000 0.460 14 I N -0.563 120.031 120.570 0.040 0.000 2.163 14 I HA -0.278 3.884 4.170 -0.013 0.000 0.243 14 I C 1.974 177.964 176.117 -0.212 0.000 1.085 14 I CA 0.915 62.143 61.300 -0.121 0.000 1.347 14 I CB -0.290 37.567 38.000 -0.238 0.000 1.044 14 I HN -0.008 nan 8.210 nan 0.000 0.408 15 F N 0.299 120.214 119.950 -0.058 0.000 2.293 15 F HA -0.151 4.367 4.527 -0.016 0.000 0.300 15 F C 2.711 178.488 175.800 -0.039 0.000 1.086 15 F CA 1.083 59.045 58.000 -0.062 0.000 1.375 15 F CB -0.448 38.534 39.000 -0.031 0.000 1.045 15 F HN -0.064 nan 8.300 nan 0.000 0.516 16 S N -1.549 114.193 115.700 0.071 0.000 2.423 16 S HA -0.179 4.283 4.470 -0.013 0.000 0.231 16 S C 1.158 175.598 174.600 -0.268 0.000 1.014 16 S CA 1.115 59.256 58.200 -0.098 0.000 0.965 16 S CB -0.450 62.630 63.200 -0.201 0.000 0.785 16 S HN 0.493 nan 8.310 nan 0.000 0.495 17 H N -0.671 118.383 119.070 -0.027 0.000 2.652 17 H HA 0.393 4.940 4.556 -0.014 0.000 0.274 17 H C 0.274 175.532 175.328 -0.117 0.000 1.021 17 H CA -0.296 55.718 56.048 -0.056 0.000 1.187 17 H CB 0.167 29.889 29.762 -0.066 0.000 1.505 17 H HN 0.250 nan 8.280 nan 0.000 0.530 18 M N 2.012 121.540 119.600 -0.120 0.000 2.246 18 M HA -0.027 4.445 4.480 -0.013 0.000 0.350 18 M C -0.468 175.712 176.300 -0.200 0.000 1.406 18 M CA -0.012 55.106 55.300 -0.304 0.000 1.089 18 M CB 0.430 32.620 32.600 -0.683 0.000 1.782 18 M HN 0.047 nan 8.290 nan 0.000 0.457 19 D N 4.591 124.900 120.400 -0.152 0.000 2.468 19 D HA 0.073 4.706 4.640 -0.013 0.000 0.218 19 D C 0.101 176.372 176.300 -0.048 0.000 1.155 19 D CA 0.043 54.026 54.000 -0.028 0.000 0.924 19 D CB 0.123 40.911 40.800 -0.021 0.000 1.029 19 D HN 0.601 nan 8.370 nan 0.000 0.515 20 Y N 1.412 121.676 120.300 -0.060 0.000 2.256 20 Y HA -0.165 4.377 4.550 -0.013 0.000 0.288 20 Y C 1.782 177.655 175.900 -0.045 0.000 1.155 20 Y CA 0.930 58.968 58.100 -0.103 0.000 1.203 20 Y CB 0.142 38.458 38.460 -0.240 0.000 0.980 20 Y HN 0.355 nan 8.280 nan 0.000 0.530 21 D N -0.624 119.869 120.400 0.155 0.000 2.350 21 D HA -0.120 4.512 4.640 -0.013 0.000 0.216 21 D C 1.445 177.771 176.300 0.045 0.000 0.968 21 D CA 1.237 55.296 54.000 0.097 0.000 0.894 21 D CB -0.163 40.689 40.800 0.088 0.000 0.909 21 D HN 0.489 nan 8.370 nan 0.000 0.520 22 D N -0.724 119.685 120.400 0.017 0.000 2.468 22 D HA -0.025 4.607 4.640 -0.013 0.000 0.243 22 D C 1.942 178.221 176.300 -0.036 0.000 0.994 22 D CA 0.116 54.106 54.000 -0.016 0.000 0.932 22 D CB 0.278 41.059 40.800 -0.032 0.000 1.078 22 D HN -0.168 nan 8.370 nan 0.000 0.473 23 I N 1.247 121.776 120.570 -0.069 0.000 2.286 23 I HA -0.017 4.145 4.170 -0.013 0.000 0.248 23 I C 2.476 178.568 176.117 -0.043 0.000 1.115 23 I CA 1.405 62.651 61.300 -0.090 0.000 1.392 23 I CB -1.629 36.269 38.000 -0.170 0.000 1.065 23 I HN 0.197 nan 8.210 nan 0.000 0.418 24 G N 2.112 110.908 108.800 -0.007 0.000 2.453 24 G HA2 -0.181 3.771 3.960 -0.013 0.000 0.215 24 G HA3 -0.181 3.771 3.960 -0.013 0.000 0.215 24 G C -0.430 174.490 174.900 0.034 0.000 1.201 24 G CA 0.642 45.763 45.100 0.036 0.000 0.784 24 G HN 0.296 nan 8.290 nan 0.000 0.545 25 P HA -0.012 nan 4.420 nan 0.000 0.215 25 P C 1.788 179.091 177.300 0.003 0.000 1.153 25 P CA 1.363 64.476 63.100 0.022 0.000 0.853 25 P CB 0.018 31.729 31.700 0.018 0.000 0.788 26 K N -0.580 119.814 120.400 -0.010 0.000 2.057 26 K HA -0.067 4.246 4.320 -0.013 0.000 0.206 26 K C 2.154 178.741 176.600 -0.020 0.000 1.050 26 K CA 1.489 57.761 56.287 -0.025 0.000 0.935 26 K CB -0.652 31.823 32.500 -0.042 0.000 0.715 26 K HN 0.022 nan 8.250 nan 0.000 0.439 27 A N 1.201 124.016 122.820 -0.008 0.000 1.902 27 A HA -0.151 4.161 4.320 -0.013 0.000 0.217 27 A C 2.069 179.667 177.584 0.023 0.000 1.181 27 A CA 1.189 53.232 52.037 0.011 0.000 0.623 27 A CB -0.472 18.548 19.000 0.032 0.000 0.818 27 A HN 0.227 nan 8.150 nan 0.000 0.443 28 L N 0.707 121.944 121.223 0.024 0.000 2.072 28 L HA -0.086 4.246 4.340 -0.013 0.000 0.205 28 L C 2.750 179.605 176.870 -0.025 0.000 1.079 28 L CA 2.630 57.478 54.840 0.013 0.000 0.752 28 L CB -0.641 41.426 42.059 0.014 0.000 0.906 28 L HN 0.498 nan 8.230 nan 0.000 0.436 29 S N -0.701 114.984 115.700 -0.026 0.000 2.382 29 S HA -0.266 4.196 4.470 -0.013 0.000 0.228 29 S C 2.232 176.801 174.600 -0.052 0.000 1.027 29 S CA 1.160 59.335 58.200 -0.042 0.000 0.991 29 S CB -0.692 62.490 63.200 -0.030 0.000 0.823 29 S HN 0.565 nan 8.310 nan 0.000 0.469 30 R N 0.249 120.723 120.500 -0.044 0.000 2.081 30 R HA -0.074 4.258 4.340 -0.013 0.000 0.235 30 R C 2.693 178.950 176.300 -0.072 0.000 1.131 30 R CA 1.522 57.584 56.100 -0.063 0.000 0.960 30 R CB -1.060 29.210 30.300 -0.049 0.000 0.856 30 R HN 0.566 nan 8.270 nan 0.000 0.436 31 C N 0.586 119.878 119.300 -0.013 0.000 2.425 31 C HA -0.004 4.448 4.460 -0.013 0.000 0.277 31 C C 2.473 177.438 174.990 -0.043 0.000 1.280 31 C CA 0.629 59.671 59.018 0.040 0.000 1.744 31 C CB -1.033 26.766 27.740 0.100 0.000 1.989 31 C HN 0.589 nan 8.230 nan 0.000 0.491 32 L N 0.173 121.360 121.223 -0.061 0.000 2.275 32 L HA -0.064 4.268 4.340 -0.013 0.000 0.215 32 L C 2.462 179.250 176.870 -0.137 0.000 1.119 32 L CA 0.929 55.720 54.840 -0.082 0.000 0.790 32 L CB -0.417 41.600 42.059 -0.069 0.000 0.919 32 L HN 0.268 nan 8.230 nan 0.000 0.443 33 V N -1.408 118.415 119.914 -0.152 0.000 2.500 33 V HA -0.114 3.998 4.120 -0.013 0.000 0.243 33 V C 2.216 178.155 176.094 -0.258 0.000 1.039 33 V CA 0.876 63.070 62.300 -0.177 0.000 1.053 33 V CB 0.464 32.202 31.823 -0.142 0.000 0.695 33 V HN 0.132 nan 8.190 nan 0.000 0.463 34 V N -1.308 118.389 119.914 -0.361 0.000 2.591 34 V HA -0.085 4.027 4.120 -0.013 0.000 0.249 34 V C 0.730 176.296 176.094 -0.881 0.000 1.053 34 V CA 1.286 63.214 62.300 -0.621 0.000 1.068 34 V CB -0.512 30.851 31.823 -0.767 0.000 0.689 34 V HN 0.614 nan 8.190 nan 0.000 0.462 35 Y N 0.252 120.254 120.300 -0.496 0.000 2.562 35 Y HA 0.381 4.932 4.550 0.002 0.000 0.363 35 Y C -1.773 173.452 175.900 -1.125 0.000 0.991 35 Y CA -3.003 54.395 58.100 -1.170 0.000 1.121 35 Y CB 0.435 38.339 38.460 -0.926 0.000 1.159 35 Y HN 0.162 nan 8.280 nan 0.000 0.651 36 P HA -0.137 nan 4.420 nan 0.000 0.230 36 P C 0.971 178.227 177.300 -0.073 0.000 1.158 36 P CA 1.051 64.011 63.100 -0.234 0.000 0.769 36 P CB -0.099 31.532 31.700 -0.114 0.000 0.807 37 W N 0.928 122.277 121.300 0.082 0.000 2.611 37 W HA -0.035 4.609 4.660 -0.027 0.000 0.251 37 W C 1.462 178.022 176.519 0.068 0.000 1.265 37 W CA 1.340 58.712 57.345 0.046 0.000 1.295 37 W CB -2.340 27.145 29.460 0.041 0.000 1.129 37 W HN -0.068 nan 8.180 nan 0.000 0.630 38 T N -1.982 112.548 114.554 -0.039 0.000 3.072 38 T HA -0.099 4.243 4.350 -0.013 0.000 0.266 38 T C 1.507 176.399 174.700 0.320 0.000 1.127 38 T CA 1.202 63.446 62.100 0.241 0.000 1.107 38 T CB -0.418 68.549 68.868 0.165 0.000 0.910 38 T HN 0.429 nan 8.240 nan 0.000 0.513 39 Q N 1.278 121.171 119.800 0.156 0.000 2.226 39 Q HA -0.099 4.233 4.340 -0.013 0.000 0.204 39 Q C 2.470 178.522 176.000 0.087 0.000 0.975 39 Q CA 1.328 57.237 55.803 0.176 0.000 0.866 39 Q CB -0.293 28.486 28.738 0.069 0.000 0.915 39 Q HN 0.776 nan 8.270 nan 0.000 0.440 40 R N -0.603 119.838 120.500 -0.099 0.000 2.293 40 R HA -0.152 4.180 4.340 -0.013 0.000 0.219 40 R C 0.862 176.911 176.300 -0.418 0.000 1.091 40 R CA 1.331 57.274 56.100 -0.262 0.000 1.004 40 R CB -0.359 29.733 30.300 -0.347 0.000 0.865 40 R HN 0.315 nan 8.270 nan 0.000 0.469 41 Y N -0.566 119.575 120.300 -0.266 0.000 2.523 41 Y HA 0.148 4.688 4.550 -0.017 0.000 0.279 41 Y C 0.428 175.804 175.900 -0.873 0.000 1.139 41 Y CA 0.078 57.798 58.100 -0.633 0.000 1.296 41 Y CB 0.419 38.261 38.460 -1.030 0.000 1.045 41 Y HN -0.013 nan 8.280 nan 0.000 0.538 42 F N -1.583 118.206 119.950 -0.268 0.000 2.850 42 F HA 0.189 4.707 4.527 -0.016 0.000 0.329 42 F C 1.635 177.236 175.800 -0.331 0.000 1.182 42 F CA -0.599 56.980 58.000 -0.702 0.000 1.270 42 F CB -0.131 38.258 39.000 -1.018 0.000 0.979 42 F HN -0.103 nan 8.300 nan 0.000 0.506 43 S N -0.779 114.905 115.700 -0.027 0.000 2.584 43 S HA -0.039 4.423 4.470 -0.013 0.000 0.240 43 S C 1.831 176.493 174.600 0.103 0.000 0.975 43 S CA 1.091 59.318 58.200 0.045 0.000 0.949 43 S CB -0.395 62.807 63.200 0.003 0.000 0.761 43 S HN 0.412 nan 8.310 nan 0.000 0.536 44 G N -0.691 108.204 108.800 0.158 0.000 3.159 44 G HA2 0.291 4.244 3.960 -0.013 0.000 0.232 44 G HA3 0.291 4.244 3.960 -0.013 0.000 0.232 44 G C 0.391 175.502 174.900 0.352 0.000 1.116 44 G CA -0.352 44.876 45.100 0.213 0.000 0.767 44 G HN 0.475 nan 8.290 nan 0.000 0.547 45 F N 1.890 121.899 119.950 0.099 0.000 2.771 45 F HA 0.318 4.838 4.527 -0.011 0.000 0.299 45 F C 1.729 177.566 175.800 0.062 0.000 1.177 45 F CA 0.144 58.196 58.000 0.085 0.000 1.450 45 F CB -0.363 38.698 39.000 0.102 0.000 1.114 45 F HN 0.294 nan 8.300 nan 0.000 0.587 46 G N 0.215 109.152 108.800 0.229 0.000 2.631 46 G HA2 -0.214 3.738 3.960 -0.013 0.000 0.504 46 G HA3 -0.214 3.738 3.960 -0.013 0.000 0.504 46 G C -0.542 174.441 174.900 0.140 0.000 1.306 46 G CA -1.063 44.120 45.100 0.140 0.000 0.897 46 G HN 0.101 nan 8.290 nan 0.000 0.520 47 N N 0.594 119.356 118.700 0.103 0.000 2.452 47 N HA 0.258 4.990 4.740 -0.013 0.000 0.266 47 N C 0.532 176.100 175.510 0.098 0.000 1.209 47 N CA 0.046 53.155 53.050 0.098 0.000 0.929 47 N CB 1.357 39.890 38.487 0.076 0.000 1.063 47 N HN 0.428 nan 8.380 nan 0.000 0.472 48 L N 2.086 123.372 121.223 0.104 0.000 3.520 48 L HA 0.063 4.396 4.340 -0.013 0.000 0.323 48 L C 0.757 177.692 176.870 0.109 0.000 1.246 48 L CA 0.004 54.900 54.840 0.092 0.000 1.085 48 L CB -0.421 41.702 42.059 0.107 0.000 1.477 48 L HN 0.541 nan 8.230 nan 0.000 0.624 49 Y N 0.747 121.065 120.300 0.030 0.000 2.457 49 Y HA 0.120 4.663 4.550 -0.012 0.000 0.292 49 Y C 1.169 177.079 175.900 0.017 0.000 1.125 49 Y CA 0.964 59.078 58.100 0.024 0.000 1.254 49 Y CB 0.524 38.997 38.460 0.021 0.000 1.012 49 Y HN 0.183 nan 8.280 nan 0.000 0.555 50 N N -1.206 117.491 118.700 -0.005 0.000 2.453 50 N HA 0.346 5.078 4.740 -0.013 0.000 0.290 50 N C 0.575 176.046 175.510 -0.066 0.000 1.250 50 N CA 0.326 53.327 53.050 -0.083 0.000 0.815 50 N CB 1.922 40.423 38.487 0.023 0.000 1.381 50 N HN 0.129 nan 8.380 nan 0.000 0.510 51 A N 0.847 123.622 122.820 -0.075 0.000 1.969 51 A HA -0.107 4.205 4.320 -0.013 0.000 0.218 51 A C 1.745 179.309 177.584 -0.033 0.000 1.169 51 A CA 1.429 53.429 52.037 -0.061 0.000 0.635 51 A CB -0.413 18.544 19.000 -0.073 0.000 0.810 51 A HN 0.854 nan 8.150 nan 0.000 0.445 52 E N -0.581 119.608 120.200 -0.017 0.000 2.106 52 E HA -0.064 4.279 4.350 -0.013 0.000 0.192 52 E C 2.099 178.700 176.600 0.002 0.000 0.984 52 E CA 0.729 57.125 56.400 -0.007 0.000 0.806 52 E CB -0.322 29.379 29.700 0.001 0.000 0.750 52 E HN 0.587 nan 8.360 nan 0.000 0.458 53 G N 1.260 110.066 108.800 0.010 0.000 2.587 53 G HA2 -0.308 3.644 3.960 -0.013 0.000 0.217 53 G HA3 -0.308 3.644 3.960 -0.013 0.000 0.217 53 G C 1.547 176.460 174.900 0.021 0.000 1.240 53 G CA 0.974 46.090 45.100 0.026 0.000 0.794 53 G HN 0.192 nan 8.290 nan 0.000 0.580 54 I N 0.320 120.893 120.570 0.005 0.000 2.151 54 I HA -0.253 3.909 4.170 -0.013 0.000 0.243 54 I C 3.024 179.139 176.117 -0.002 0.000 1.080 54 I CA 1.443 62.743 61.300 -0.001 0.000 1.339 54 I CB -0.102 37.879 38.000 -0.032 0.000 1.039 54 I HN 0.240 nan 8.210 nan 0.000 0.409 55 M N -0.158 119.434 119.600 -0.013 0.000 2.126 55 M HA -0.243 4.229 4.480 -0.013 0.000 0.259 55 M C 2.394 178.693 176.300 -0.002 0.000 1.073 55 M CA 2.498 57.789 55.300 -0.014 0.000 1.103 55 M CB -0.529 32.059 32.600 -0.021 0.000 1.284 55 M HN 0.344 nan 8.290 nan 0.000 0.420 56 S N 0.166 115.868 115.700 0.002 0.000 2.584 56 S HA -0.074 4.388 4.470 -0.013 0.000 0.240 56 S C 0.689 175.296 174.600 0.012 0.000 0.975 56 S CA 0.214 58.418 58.200 0.006 0.000 0.949 56 S CB -0.938 62.267 63.200 0.007 0.000 0.761 56 S HN 0.440 nan 8.310 nan 0.000 0.536 57 N N 1.537 120.249 118.700 0.020 0.000 2.470 57 N HA 0.284 5.016 4.740 -0.013 0.000 0.268 57 N C 1.013 176.528 175.510 0.008 0.000 1.136 57 N CA 0.603 53.668 53.050 0.026 0.000 0.961 57 N CB 1.292 39.813 38.487 0.056 0.000 1.067 57 N HN 0.243 nan 8.380 nan 0.000 0.468 58 A N 4.559 127.373 122.820 -0.009 0.000 2.067 58 A HA -0.123 4.190 4.320 -0.013 0.000 0.219 58 A C 1.780 179.323 177.584 -0.068 0.000 1.158 58 A CA 0.839 52.860 52.037 -0.026 0.000 0.661 58 A CB -0.174 18.812 19.000 -0.023 0.000 0.801 58 A HN 0.773 nan 8.150 nan 0.000 0.452 59 N N 0.256 118.882 118.700 -0.124 0.000 2.142 59 N HA -0.107 4.625 4.740 -0.013 0.000 0.186 59 N C 1.729 177.071 175.510 -0.279 0.000 1.023 59 N CA 1.567 54.409 53.050 -0.346 0.000 0.852 59 N CB -0.467 37.681 38.487 -0.565 0.000 0.998 59 N HN 0.263 nan 8.380 nan 0.000 0.424 60 V N 1.897 121.807 119.914 -0.007 0.000 2.343 60 V HA -0.193 3.919 4.120 -0.013 0.000 0.247 60 V C 2.475 178.618 176.094 0.080 0.000 1.051 60 V CA 1.766 64.146 62.300 0.134 0.000 1.036 60 V CB -0.920 30.959 31.823 0.093 0.000 0.654 60 V HN 0.276 nan 8.190 nan 0.000 0.451 61 A N 0.099 122.939 122.820 0.033 0.000 1.858 61 A HA -0.139 4.174 4.320 -0.013 0.000 0.216 61 A C 2.437 180.053 177.584 0.053 0.000 1.190 61 A CA 2.172 54.230 52.037 0.036 0.000 0.617 61 A CB -0.891 18.121 19.000 0.019 0.000 0.827 61 A HN 0.574 nan 8.150 nan 0.000 0.443 62 A N -1.446 121.393 122.820 0.031 0.000 1.933 62 A HA -0.179 4.133 4.320 -0.013 0.000 0.218 62 A C 2.034 179.682 177.584 0.107 0.000 1.175 62 A CA 2.133 54.198 52.037 0.048 0.000 0.628 62 A CB -0.794 18.208 19.000 0.003 0.000 0.814 62 A HN 0.726 nan 8.150 nan 0.000 0.444 63 H N -0.635 118.463 119.070 0.047 0.000 2.428 63 H HA 0.064 4.611 4.556 -0.015 0.000 0.296 63 H C 2.178 177.601 175.328 0.159 0.000 1.062 63 H CA 1.442 57.585 56.048 0.158 0.000 1.350 63 H CB -0.338 29.617 29.762 0.322 0.000 1.403 63 H HN 0.369 nan 8.280 nan 0.000 0.533 64 G N 0.102 108.976 108.800 0.122 0.000 2.422 64 G HA2 -0.182 3.770 3.960 -0.013 0.000 0.218 64 G HA3 -0.182 3.770 3.960 -0.013 0.000 0.218 64 G C 1.691 176.634 174.900 0.072 0.000 1.140 64 G CA 0.881 46.025 45.100 0.074 0.000 0.775 64 G HN 0.426 nan 8.290 nan 0.000 0.545 65 I N 0.042 120.665 120.570 0.089 0.000 2.252 65 I HA -0.110 4.052 4.170 -0.013 0.000 0.245 65 I C 2.722 178.943 176.117 0.173 0.000 1.102 65 I CA 1.142 62.527 61.300 0.140 0.000 1.385 65 I CB -0.149 37.943 38.000 0.153 0.000 1.064 65 I HN 0.086 nan 8.210 nan 0.000 0.414 66 K N 0.559 121.012 120.400 0.090 0.000 2.057 66 K HA -0.147 4.165 4.320 -0.013 0.000 0.207 66 K C 2.086 178.732 176.600 0.076 0.000 1.049 66 K CA 1.217 57.544 56.287 0.067 0.000 0.931 66 K CB -0.001 32.466 32.500 -0.055 0.000 0.714 66 K HN 0.088 nan 8.250 nan 0.000 0.440 67 V N 1.093 121.013 119.914 0.010 0.000 2.295 67 V HA -0.244 3.869 4.120 -0.013 0.000 0.246 67 V C 2.139 178.345 176.094 0.187 0.000 1.049 67 V CA 1.448 63.808 62.300 0.099 0.000 1.024 67 V CB -0.323 31.561 31.823 0.101 0.000 0.648 67 V HN 0.299 nan 8.190 nan 0.000 0.447 68 L N -0.500 120.839 121.223 0.194 0.000 2.093 68 L HA -0.153 4.179 4.340 -0.013 0.000 0.208 68 L C 2.291 179.397 176.870 0.392 0.000 1.085 68 L CA 2.004 57.007 54.840 0.273 0.000 0.755 68 L CB -0.770 41.408 42.059 0.198 0.000 0.904 68 L HN 0.420 nan 8.230 nan 0.000 0.435 69 H N -1.865 117.405 119.070 0.334 0.000 2.491 69 H HA -0.006 4.543 4.556 -0.013 0.000 0.290 69 H C 2.047 177.479 175.328 0.174 0.000 1.050 69 H CA 0.755 56.911 56.048 0.179 0.000 1.309 69 H CB -0.074 29.665 29.762 -0.039 0.000 1.392 69 H HN 0.449 nan 8.280 nan 0.000 0.554 70 G N 0.101 109.082 108.800 0.301 0.000 2.509 70 G HA2 -0.158 3.794 3.960 -0.013 0.000 0.218 70 G HA3 -0.158 3.794 3.960 -0.013 0.000 0.218 70 G C 1.373 176.483 174.900 0.350 0.000 1.124 70 G CA 0.275 45.538 45.100 0.272 0.000 0.776 70 G HN 0.315 nan 8.290 nan 0.000 0.547 71 L N 0.249 121.695 121.223 0.372 0.000 2.395 71 L HA 0.042 4.374 4.340 -0.013 0.000 0.218 71 L C 2.039 179.066 176.870 0.262 0.000 1.130 71 L CA 0.306 55.401 54.840 0.424 0.000 0.826 71 L CB -0.175 42.239 42.059 0.592 0.000 0.941 71 L HN 0.035 nan 8.230 nan 0.000 0.451 72 D N 0.799 121.306 120.400 0.178 0.000 2.123 72 D HA -0.196 4.436 4.640 -0.013 0.000 0.196 72 D C 2.209 178.489 176.300 -0.033 0.000 0.992 72 D CA 1.226 55.229 54.000 0.005 0.000 0.833 72 D CB -0.129 40.730 40.800 0.098 0.000 0.954 72 D HN 0.419 nan 8.370 nan 0.000 0.455 73 R N 0.535 121.034 120.500 -0.001 0.000 2.096 73 R HA -0.040 4.293 4.340 -0.013 0.000 0.235 73 R C 2.252 178.524 176.300 -0.046 0.000 1.127 73 R CA 1.666 57.711 56.100 -0.091 0.000 0.968 73 R CB -0.963 29.199 30.300 -0.229 0.000 0.861 73 R HN 0.151 nan 8.270 nan 0.000 0.440 74 G N 2.148 111.030 108.800 0.137 0.000 2.394 74 G HA2 -0.238 3.714 3.960 -0.013 0.000 0.215 74 G HA3 -0.238 3.714 3.960 -0.013 0.000 0.215 74 G C 1.627 176.667 174.900 0.233 0.000 1.165 74 G CA 0.890 46.179 45.100 0.315 0.000 0.784 74 G HN 0.502 nan 8.290 nan 0.000 0.535 75 M N -0.014 119.600 119.600 0.024 0.000 2.296 75 M HA 0.291 4.763 4.480 -0.013 0.000 0.265 75 M C 1.909 178.035 176.300 -0.289 0.000 1.064 75 M CA 1.530 56.570 55.300 -0.433 0.000 1.109 75 M CB -0.149 31.739 32.600 -1.186 0.000 1.396 75 M HN -0.034 nan 8.290 nan 0.000 0.430 76 K N 0.414 120.705 120.400 -0.182 0.000 2.366 76 K HA 0.048 4.360 4.320 -0.013 0.000 0.198 76 K C 0.192 176.735 176.600 -0.094 0.000 1.044 76 K CA 0.616 56.825 56.287 -0.131 0.000 0.973 76 K CB -0.126 32.315 32.500 -0.098 0.000 0.767 76 K HN 0.437 nan 8.250 nan 0.000 0.475 77 N N 0.412 119.071 118.700 -0.069 0.000 2.751 77 N HA 0.131 4.863 4.740 -0.013 0.000 0.234 77 N C 0.142 175.651 175.510 -0.002 0.000 1.403 77 N CA -0.034 52.993 53.050 -0.038 0.000 0.747 77 N CB 0.370 38.843 38.487 -0.022 0.000 1.326 77 N HN -0.101 nan 8.380 nan 0.000 0.532 78 M N -0.632 118.923 119.600 -0.075 0.000 2.446 78 M HA -0.045 4.427 4.480 -0.013 0.000 0.263 78 M C 0.261 176.670 176.300 0.182 0.000 1.066 78 M CA 0.989 56.263 55.300 -0.044 0.000 1.087 78 M CB 0.074 32.301 32.600 -0.621 0.000 1.406 78 M HN 0.263 nan 8.290 nan 0.000 0.459 79 D N 0.272 120.764 120.400 0.153 0.000 2.363 79 D HA -0.047 4.585 4.640 -0.013 0.000 0.220 79 D C 0.766 177.158 176.300 0.153 0.000 0.994 79 D CA 0.867 54.998 54.000 0.218 0.000 0.890 79 D CB -0.190 40.705 40.800 0.158 0.000 0.906 79 D HN 0.314 nan 8.370 nan 0.000 0.530 80 N N 0.006 118.777 118.700 0.118 0.000 2.351 80 N HA 0.145 4.877 4.740 -0.013 0.000 0.254 80 N C 1.177 176.746 175.510 0.099 0.000 1.241 80 N CA -0.068 53.032 53.050 0.084 0.000 0.883 80 N CB 0.171 38.683 38.487 0.042 0.000 1.202 80 N HN -0.054 nan 8.380 nan 0.000 0.512 81 I N 0.018 120.682 120.570 0.156 0.000 2.264 81 I HA -0.260 3.902 4.170 -0.013 0.000 0.248 81 I C 2.288 178.520 176.117 0.192 0.000 1.111 81 I CA 1.264 62.687 61.300 0.204 0.000 1.382 81 I CB -0.205 37.922 38.000 0.210 0.000 1.060 81 I HN 0.288 nan 8.210 nan 0.000 0.418 82 A N 0.440 123.331 122.820 0.119 0.000 1.883 82 A HA -0.285 4.027 4.320 -0.013 0.000 0.217 82 A C 1.824 179.458 177.584 0.085 0.000 1.186 82 A CA 2.471 54.558 52.037 0.084 0.000 0.624 82 A CB -0.737 18.294 19.000 0.052 0.000 0.822 82 A HN 0.397 nan 8.150 nan 0.000 0.444 83 D N -1.021 119.416 120.400 0.061 0.000 2.349 83 D HA 0.311 4.943 4.640 -0.013 0.000 0.215 83 D C 1.777 178.077 176.300 0.001 0.000 1.016 83 D CA 0.723 54.742 54.000 0.032 0.000 0.870 83 D CB 0.079 40.890 40.800 0.019 0.000 0.917 83 D HN 0.439 nan 8.370 nan 0.000 0.524 84 A N -0.429 122.383 122.820 -0.013 0.000 2.119 84 A HA -0.057 4.255 4.320 -0.013 0.000 0.216 84 A C 0.842 178.203 177.584 -0.372 0.000 1.152 84 A CA 0.650 52.573 52.037 -0.189 0.000 0.708 84 A CB -0.324 18.520 19.000 -0.260 0.000 0.805 84 A HN 0.291 nan 8.150 nan 0.000 0.460 85 Y N -0.658 119.623 120.300 -0.033 0.000 2.555 85 Y HA 0.090 4.636 4.550 -0.007 0.000 0.259 85 Y C 2.118 178.000 175.900 -0.030 0.000 1.179 85 Y CA 0.366 58.440 58.100 -0.044 0.000 1.230 85 Y CB -0.066 38.335 38.460 -0.098 0.000 1.146 85 Y HN 0.210 nan 8.280 nan 0.000 0.526 86 T N -0.348 114.243 114.554 0.062 0.000 2.684 86 T HA -0.194 4.148 4.350 -0.013 0.000 0.267 86 T C 1.257 175.982 174.700 0.041 0.000 1.036 86 T CA 2.015 64.143 62.100 0.047 0.000 1.148 86 T CB -0.113 68.767 68.868 0.020 0.000 0.863 86 T HN 0.333 nan 8.240 nan 0.000 0.436 87 D N 0.784 121.199 120.400 0.025 0.000 2.144 87 D HA 0.048 4.680 4.640 -0.013 0.000 0.200 87 D C 2.134 178.476 176.300 0.070 0.000 0.978 87 D CA 0.505 54.520 54.000 0.027 0.000 0.833 87 D CB -0.348 40.456 40.800 0.007 0.000 0.961 87 D HN 0.284 nan 8.370 nan 0.000 0.470 88 L N 0.416 121.708 121.223 0.114 0.000 2.093 88 L HA -0.147 4.185 4.340 -0.013 0.000 0.208 88 L C 2.474 179.506 176.870 0.269 0.000 1.085 88 L CA 0.812 55.787 54.840 0.225 0.000 0.755 88 L CB -0.224 42.001 42.059 0.277 0.000 0.904 88 L HN 0.026 nan 8.230 nan 0.000 0.435 89 S N -0.905 114.885 115.700 0.150 0.000 2.356 89 S HA -0.196 4.266 4.470 -0.013 0.000 0.223 89 S C 1.952 176.601 174.600 0.082 0.000 1.032 89 S CA 2.055 60.334 58.200 0.132 0.000 1.005 89 S CB -0.161 63.097 63.200 0.096 0.000 0.867 89 S HN 0.417 nan 8.310 nan 0.000 0.449 90 T N 2.686 117.253 114.554 0.022 0.000 2.720 90 T HA -0.090 4.252 4.350 -0.013 0.000 0.268 90 T C 1.700 176.364 174.700 -0.061 0.000 1.037 90 T CA 1.532 63.598 62.100 -0.058 0.000 1.144 90 T CB -0.570 68.273 68.868 -0.042 0.000 0.864 90 T HN 0.341 nan 8.240 nan 0.000 0.444 91 L N 0.506 121.735 121.223 0.009 0.000 1.994 91 L HA -0.123 4.209 4.340 -0.013 0.000 0.208 91 L C 2.270 179.101 176.870 -0.064 0.000 1.071 91 L CA 2.000 56.820 54.840 -0.033 0.000 0.745 91 L CB -0.612 41.441 42.059 -0.010 0.000 0.892 91 L HN 0.300 nan 8.230 nan 0.000 0.431 92 H N -1.774 117.319 119.070 0.039 0.000 2.421 92 H HA -0.105 4.444 4.556 -0.011 0.000 0.298 92 H C 2.484 177.808 175.328 -0.006 0.000 1.087 92 H CA 1.529 57.645 56.048 0.113 0.000 1.330 92 H CB -0.185 29.829 29.762 0.421 0.000 1.388 92 H HN 0.428 nan 8.280 nan 0.000 0.526 93 S N -0.038 115.567 115.700 -0.157 0.000 2.336 93 S HA -0.106 4.356 4.470 -0.013 0.000 0.216 93 S C 1.903 176.269 174.600 -0.390 0.000 1.032 93 S CA 1.121 58.996 58.200 -0.543 0.000 0.973 93 S CB 0.042 62.600 63.200 -1.069 0.000 0.888 93 S HN 0.479 nan 8.310 nan 0.000 0.455 94 E N -0.193 119.795 120.200 -0.353 0.000 2.250 94 E HA 0.039 4.381 4.350 -0.013 0.000 0.192 94 E C 2.040 178.369 176.600 -0.452 0.000 0.986 94 E CA 0.490 56.677 56.400 -0.354 0.000 0.849 94 E CB 0.164 29.734 29.700 -0.216 0.000 0.797 94 E HN 0.292 nan 8.360 nan 0.000 0.482 95 K N 0.295 120.494 120.400 -0.336 0.000 2.214 95 K HA 0.121 4.433 4.320 -0.013 0.000 0.201 95 K C 2.033 178.477 176.600 -0.260 0.000 1.049 95 K CA 0.465 56.607 56.287 -0.243 0.000 0.978 95 K CB 0.211 32.636 32.500 -0.125 0.000 0.842 95 K HN 0.128 nan 8.250 nan 0.000 0.474 96 L N 0.253 121.326 121.223 -0.249 0.000 2.477 96 L HA 0.116 4.448 4.340 -0.013 0.000 0.220 96 L C -0.172 176.721 176.870 0.038 0.000 1.106 96 L CA 0.067 54.844 54.840 -0.104 0.000 0.851 96 L CB -0.411 41.549 42.059 -0.165 0.000 0.994 96 L HN 0.329 nan 8.230 nan 0.000 0.462 97 H N -0.710 118.407 119.070 0.078 0.000 2.713 97 H HA -0.114 4.433 4.556 -0.015 0.000 0.311 97 H C -0.037 175.419 175.328 0.214 0.000 1.175 97 H CA 0.102 56.237 56.048 0.145 0.000 1.143 97 H CB -1.992 27.850 29.762 0.134 0.000 1.434 97 H HN 0.064 nan 8.280 nan 0.000 0.418 98 V N 1.705 121.717 119.914 0.163 0.000 2.508 98 V HA -0.010 4.102 4.120 -0.013 0.000 0.281 98 V C 1.172 177.298 176.094 0.053 0.000 1.041 98 V CA -0.192 62.050 62.300 -0.096 0.000 1.016 98 V CB 1.600 33.224 31.823 -0.333 0.000 0.984 98 V HN 0.322 nan 8.190 nan 0.000 0.478 99 D N 8.293 128.735 120.400 0.070 0.000 2.455 99 D HA 0.059 4.691 4.640 -0.013 0.000 0.241 99 D C -1.260 174.860 176.300 -0.300 0.000 1.138 99 D CA -1.529 52.469 54.000 -0.003 0.000 0.877 99 D CB 1.909 42.744 40.800 0.059 0.000 1.187 99 D HN 0.276 nan 8.370 nan 0.000 0.451 100 P HA -0.098 nan 4.420 nan 0.000 0.223 100 P C 0.565 177.653 177.300 -0.353 0.000 1.151 100 P CA 0.576 63.327 63.100 -0.582 0.000 0.787 100 P CB 0.428 31.708 31.700 -0.701 0.000 0.788 101 D N -0.335 119.930 120.400 -0.224 0.000 2.309 101 D HA -0.098 4.534 4.640 -0.013 0.000 0.212 101 D C 1.634 177.836 176.300 -0.164 0.000 0.968 101 D CA 0.626 54.543 54.000 -0.138 0.000 0.882 101 D CB -0.559 40.193 40.800 -0.080 0.000 0.918 101 D HN 0.104 nan 8.370 nan 0.000 0.503 102 N N -0.056 118.487 118.700 -0.262 0.000 2.309 102 N HA -0.102 4.630 4.740 -0.013 0.000 0.182 102 N C 1.477 176.841 175.510 -0.243 0.000 1.018 102 N CA 0.349 53.256 53.050 -0.238 0.000 0.876 102 N CB -0.265 38.082 38.487 -0.233 0.000 0.972 102 N HN 0.222 nan 8.380 nan 0.000 0.434 103 F N 1.714 121.598 119.950 -0.109 0.000 2.134 103 F HA -0.077 4.438 4.527 -0.021 0.000 0.299 103 F C 2.370 178.101 175.800 -0.116 0.000 1.097 103 F CA 0.849 58.773 58.000 -0.127 0.000 1.264 103 F CB -0.532 38.360 39.000 -0.180 0.000 1.001 103 F HN 0.022 nan 8.300 nan 0.000 0.479 104 K N 0.756 121.184 120.400 0.047 0.000 2.097 104 K HA -0.141 4.171 4.320 -0.013 0.000 0.206 104 K C 2.030 178.598 176.600 -0.053 0.000 1.049 104 K CA 1.083 57.363 56.287 -0.011 0.000 0.933 104 K CB -0.262 32.219 32.500 -0.032 0.000 0.717 104 K HN 0.277 nan 8.250 nan 0.000 0.442 105 L N 0.732 121.864 121.223 -0.152 0.000 2.017 105 L HA -0.207 4.125 4.340 -0.013 0.000 0.208 105 L C 2.534 179.369 176.870 -0.057 0.000 1.073 105 L CA 0.658 55.306 54.840 -0.319 0.000 0.745 105 L CB -0.563 41.075 42.059 -0.702 0.000 0.894 105 L HN 0.245 nan 8.230 nan 0.000 0.432 106 L N -0.452 120.775 121.223 0.006 0.000 2.093 106 L HA -0.176 4.157 4.340 -0.013 0.000 0.208 106 L C 2.768 179.693 176.870 0.092 0.000 1.085 106 L CA 1.860 56.752 54.840 0.086 0.000 0.755 106 L CB -0.630 41.498 42.059 0.116 0.000 0.904 106 L HN 0.202 nan 8.230 nan 0.000 0.435 107 S N -0.679 115.060 115.700 0.065 0.000 2.365 107 S HA -0.233 4.229 4.470 -0.013 0.000 0.225 107 S C 1.751 176.408 174.600 0.094 0.000 1.039 107 S CA 1.800 60.032 58.200 0.054 0.000 1.033 107 S CB -0.454 62.746 63.200 -0.000 0.000 0.887 107 S HN 0.601 nan 8.310 nan 0.000 0.447 108 D N 0.423 120.879 120.400 0.094 0.000 2.178 108 D HA -0.025 4.608 4.640 -0.013 0.000 0.202 108 D C 2.104 178.486 176.300 0.137 0.000 0.974 108 D CA 1.029 55.106 54.000 0.128 0.000 0.841 108 D CB -0.690 40.193 40.800 0.137 0.000 0.953 108 D HN 0.456 nan 8.370 nan 0.000 0.478 109 C N 0.313 119.698 119.300 0.142 0.000 2.440 109 C HA -0.001 4.451 4.460 -0.013 0.000 0.278 109 C C 2.800 177.835 174.990 0.074 0.000 1.295 109 C CA -0.145 58.934 59.018 0.102 0.000 1.738 109 C CB -0.867 26.938 27.740 0.109 0.000 1.987 109 C HN 0.335 nan 8.230 nan 0.000 0.492 110 I N 0.803 121.439 120.570 0.110 0.000 2.179 110 I HA -0.222 3.940 4.170 -0.013 0.000 0.242 110 I C 2.580 178.789 176.117 0.153 0.000 1.088 110 I CA 1.762 63.143 61.300 0.135 0.000 1.357 110 I CB -0.824 37.300 38.000 0.208 0.000 1.051 110 I HN 0.308 nan 8.210 nan 0.000 0.409 111 T N 1.066 115.763 114.554 0.239 0.000 2.720 111 T HA -0.140 4.202 4.350 -0.013 0.000 0.268 111 T C 1.910 176.569 174.700 -0.068 0.000 1.037 111 T CA 1.450 63.691 62.100 0.234 0.000 1.144 111 T CB -0.263 68.804 68.868 0.332 0.000 0.864 111 T HN 0.240 nan 8.240 nan 0.000 0.444 112 I N 0.575 121.131 120.570 -0.023 0.000 2.315 112 I HA -0.116 4.046 4.170 -0.013 0.000 0.248 112 I C 2.362 178.383 176.117 -0.160 0.000 1.117 112 I CA 0.753 62.001 61.300 -0.086 0.000 1.404 112 I CB -0.212 37.779 38.000 -0.017 0.000 1.071 112 I HN 0.094 nan 8.210 nan 0.000 0.419 113 V N 0.468 120.303 119.914 -0.132 0.000 2.379 113 V HA -0.236 3.876 4.120 -0.013 0.000 0.245 113 V C 2.309 178.249 176.094 -0.256 0.000 1.044 113 V CA 1.345 63.553 62.300 -0.155 0.000 1.036 113 V CB -0.398 31.365 31.823 -0.100 0.000 0.664 113 V HN 0.349 nan 8.190 nan 0.000 0.453 114 L N 0.972 121.987 121.223 -0.347 0.000 2.083 114 L HA -0.047 4.285 4.340 -0.013 0.000 0.209 114 L C 2.439 178.884 176.870 -0.709 0.000 1.083 114 L CA 2.257 56.787 54.840 -0.517 0.000 0.752 114 L CB -0.914 40.749 42.059 -0.660 0.000 0.899 114 L HN 0.220 nan 8.230 nan 0.000 0.433 115 A N -0.452 121.802 122.820 -0.944 0.000 1.902 115 A HA -0.125 4.187 4.320 -0.013 0.000 0.217 115 A C 2.453 179.801 177.584 -0.394 0.000 1.181 115 A CA 1.810 53.274 52.037 -0.954 0.000 0.623 115 A CB -1.143 17.439 19.000 -0.696 0.000 0.818 115 A HN 0.559 nan 8.150 nan 0.000 0.443 116 A N -0.264 122.384 122.820 -0.288 0.000 1.933 116 A HA -0.126 4.186 4.320 -0.013 0.000 0.218 116 A C 2.060 179.540 177.584 -0.174 0.000 1.175 116 A CA 2.313 54.242 52.037 -0.180 0.000 0.628 116 A CB -0.355 18.559 19.000 -0.143 0.000 0.814 116 A HN 0.473 nan 8.150 nan 0.000 0.444 117 K N -0.134 120.142 120.400 -0.207 0.000 2.025 117 K HA 0.044 4.356 4.320 -0.013 0.000 0.207 117 K C 1.820 178.326 176.600 -0.157 0.000 1.049 117 K CA 1.921 58.104 56.287 -0.174 0.000 0.933 117 K CB -0.400 31.984 32.500 -0.193 0.000 0.714 117 K HN 0.460 nan 8.250 nan 0.000 0.438 118 M N -0.287 119.208 119.600 -0.175 0.000 2.419 118 M HA 0.125 4.597 4.480 -0.013 0.000 0.264 118 M C 1.336 177.610 176.300 -0.042 0.000 1.082 118 M CA 0.741 55.987 55.300 -0.091 0.000 1.119 118 M CB -0.421 32.169 32.600 -0.017 0.000 1.398 118 M HN 0.413 nan 8.290 nan 0.000 0.453 119 G N 0.721 109.481 108.800 -0.066 0.000 2.611 119 G HA2 -0.347 3.605 3.960 -0.013 0.000 0.301 119 G HA3 -0.347 3.605 3.960 -0.013 0.000 0.301 119 G C 0.277 175.240 174.900 0.104 0.000 1.233 119 G CA 0.645 45.695 45.100 -0.083 0.000 0.993 119 G HN 0.495 nan 8.290 nan 0.000 0.553 120 H N 0.969 120.051 119.070 0.020 0.000 2.543 120 H HA 0.222 4.770 4.556 -0.014 0.000 0.286 120 H C 2.726 178.074 175.328 0.032 0.000 1.037 120 H CA 1.736 57.801 56.048 0.029 0.000 1.250 120 H CB -0.759 29.008 29.762 0.008 0.000 1.373 120 H HN 0.763 nan 8.280 nan 0.000 0.580 121 A N 0.023 122.931 122.820 0.146 0.000 2.206 121 A HA -0.055 4.257 4.320 -0.013 0.000 0.211 121 A C 0.841 178.497 177.584 0.119 0.000 1.158 121 A CA -0.207 51.881 52.037 0.085 0.000 0.761 121 A CB -0.744 18.271 19.000 0.024 0.000 0.801 121 A HN 0.223 nan 8.150 nan 0.000 0.473 122 F N 3.170 123.118 119.950 -0.003 0.000 2.659 122 F HA 0.211 4.727 4.527 -0.017 0.000 0.360 122 F C 1.267 177.073 175.800 0.010 0.000 1.218 122 F CA -0.256 57.733 58.000 -0.019 0.000 1.317 122 F CB -0.717 38.265 39.000 -0.030 0.000 1.697 122 F HN 0.176 nan 8.300 nan 0.000 0.637 123 T N -0.445 114.030 114.554 -0.132 0.000 2.748 123 T HA 0.362 4.704 4.350 -0.013 0.000 0.304 123 T C 1.577 176.132 174.700 -0.242 0.000 1.041 123 T CA -0.230 61.791 62.100 -0.132 0.000 1.033 123 T CB 1.173 69.990 68.868 -0.086 0.000 0.995 123 T HN 0.409 nan 8.240 nan 0.000 0.536 124 A N -0.020 122.718 122.820 -0.137 0.000 1.908 124 A HA -0.112 4.200 4.320 -0.013 0.000 0.218 124 A C 2.321 179.824 177.584 -0.136 0.000 1.181 124 A CA 2.026 53.988 52.037 -0.125 0.000 0.627 124 A CB -1.227 17.736 19.000 -0.061 0.000 0.818 124 A HN 1.040 nan 8.150 nan 0.000 0.445 125 E N -0.947 119.191 120.200 -0.104 0.000 2.150 125 E HA -0.139 4.203 4.350 -0.013 0.000 0.193 125 E C 1.916 178.460 176.600 -0.094 0.000 0.985 125 E CA 1.515 57.874 56.400 -0.068 0.000 0.814 125 E CB -0.106 29.570 29.700 -0.039 0.000 0.752 125 E HN 0.585 nan 8.360 nan 0.000 0.466 126 T N 0.599 115.040 114.554 -0.187 0.000 2.737 126 T HA -0.217 4.125 4.350 -0.013 0.000 0.265 126 T C 1.796 176.286 174.700 -0.350 0.000 1.038 126 T CA 1.425 63.381 62.100 -0.240 0.000 1.144 126 T CB -0.246 68.432 68.868 -0.317 0.000 0.866 126 T HN 0.288 nan 8.240 nan 0.000 0.434 127 Q N 0.592 119.980 119.800 -0.686 0.000 2.096 127 Q HA -0.117 4.215 4.340 -0.013 0.000 0.204 127 Q C 2.520 178.499 176.000 -0.035 0.000 0.982 127 Q CA 1.807 57.298 55.803 -0.519 0.000 0.850 127 Q CB -0.585 27.870 28.738 -0.471 0.000 0.901 127 Q HN 0.565 nan 8.270 nan 0.000 0.422 128 G N 0.302 109.078 108.800 -0.040 0.000 2.421 128 G HA2 -0.256 3.696 3.960 -0.013 0.000 0.216 128 G HA3 -0.256 3.696 3.960 -0.013 0.000 0.216 128 G C 1.461 176.436 174.900 0.125 0.000 1.171 128 G CA 0.975 46.103 45.100 0.045 0.000 0.775 128 G HN 0.516 nan 8.290 nan 0.000 0.543 129 A N 0.151 123.060 122.820 0.148 0.000 1.898 129 A HA 0.121 4.434 4.320 -0.013 0.000 0.216 129 A C 2.208 180.008 177.584 0.360 0.000 1.181 129 A CA 1.439 53.634 52.037 0.264 0.000 0.620 129 A CB -0.545 18.585 19.000 0.215 0.000 0.819 129 A HN 0.388 nan 8.150 nan 0.000 0.442 130 F N 0.531 120.587 119.950 0.178 0.000 2.134 130 F HA -0.210 4.311 4.527 -0.010 0.000 0.299 130 F C 2.620 178.612 175.800 0.320 0.000 1.097 130 F CA 2.053 60.216 58.000 0.270 0.000 1.264 130 F CB -0.107 39.041 39.000 0.246 0.000 1.001 130 F HN 0.277 nan 8.300 nan 0.000 0.479 131 Q N 0.071 120.015 119.800 0.239 0.000 2.167 131 Q HA -0.243 4.089 4.340 -0.013 0.000 0.202 131 Q C 2.176 178.224 176.000 0.079 0.000 0.970 131 Q CA 1.589 57.455 55.803 0.106 0.000 0.855 131 Q CB -0.229 28.595 28.738 0.142 0.000 0.911 131 Q HN 0.425 nan 8.270 nan 0.000 0.438 132 K N 0.403 120.902 120.400 0.165 0.000 2.057 132 K HA -0.182 4.130 4.320 -0.013 0.000 0.207 132 K C 1.872 178.661 176.600 0.315 0.000 1.049 132 K CA 1.067 57.458 56.287 0.174 0.000 0.931 132 K CB -0.165 32.451 32.500 0.194 0.000 0.714 132 K HN 0.099 nan 8.250 nan 0.000 0.440 133 F N 1.708 121.839 119.950 0.302 0.000 2.075 133 F HA -0.156 4.366 4.527 -0.008 0.000 0.297 133 F C 1.657 177.458 175.800 0.001 0.000 1.113 133 F CA 1.422 59.556 58.000 0.223 0.000 1.218 133 F CB -0.296 38.733 39.000 0.049 0.000 0.984 133 F HN -0.036 nan 8.300 nan 0.000 0.472 134 L N -0.009 121.010 121.223 -0.340 0.000 2.083 134 L HA -0.201 4.131 4.340 -0.013 0.000 0.209 134 L C 2.764 179.437 176.870 -0.327 0.000 1.083 134 L CA 1.118 55.687 54.840 -0.451 0.000 0.752 134 L CB -1.191 40.667 42.059 -0.334 0.000 0.899 134 L HN 0.305 nan 8.230 nan 0.000 0.433 135 A N -0.046 122.665 122.820 -0.181 0.000 1.969 135 A HA -0.122 4.190 4.320 -0.013 0.000 0.218 135 A C 2.527 180.010 177.584 -0.170 0.000 1.169 135 A CA 1.558 53.513 52.037 -0.138 0.000 0.635 135 A CB -0.515 18.442 19.000 -0.072 0.000 0.810 135 A HN 0.401 nan 8.150 nan 0.000 0.445 136 A N -0.545 122.176 122.820 -0.165 0.000 1.898 136 A HA 0.028 4.340 4.320 -0.013 0.000 0.216 136 A C 2.204 179.620 177.584 -0.281 0.000 1.181 136 A CA 1.719 53.673 52.037 -0.138 0.000 0.620 136 A CB -0.827 18.201 19.000 0.047 0.000 0.819 136 A HN 0.365 nan 8.150 nan 0.000 0.442 137 V N -0.402 119.211 119.914 -0.503 0.000 2.358 137 V HA -0.202 3.910 4.120 -0.013 0.000 0.246 137 V C 2.561 178.293 176.094 -0.603 0.000 1.047 137 V CA 1.843 63.721 62.300 -0.704 0.000 1.035 137 V CB -0.711 30.580 31.823 -0.887 0.000 0.658 137 V HN 0.358 nan 8.190 nan 0.000 0.452 138 V N -0.177 119.477 119.914 -0.435 0.000 2.332 138 V HA -0.270 3.842 4.120 -0.013 0.000 0.248 138 V C 2.695 178.620 176.094 -0.281 0.000 1.055 138 V CA 2.401 64.497 62.300 -0.340 0.000 1.038 138 V CB -0.690 31.032 31.823 -0.169 0.000 0.651 138 V HN 0.638 nan 8.190 nan 0.000 0.450 139 S N -0.029 115.544 115.700 -0.211 0.000 2.368 139 S HA -0.190 4.272 4.470 -0.013 0.000 0.225 139 S C 2.122 176.636 174.600 -0.144 0.000 1.030 139 S CA 1.686 59.803 58.200 -0.139 0.000 0.999 139 S CB -0.335 62.805 63.200 -0.100 0.000 0.844 139 S HN 0.614 nan 8.310 nan 0.000 0.459 140 A N 1.108 123.813 122.820 -0.192 0.000 1.969 140 A HA 0.119 4.431 4.320 -0.013 0.000 0.218 140 A C 2.190 179.671 177.584 -0.171 0.000 1.169 140 A CA 1.228 53.189 52.037 -0.127 0.000 0.635 140 A CB -0.705 18.246 19.000 -0.082 0.000 0.810 140 A HN 0.584 nan 8.150 nan 0.000 0.445 141 L N -0.935 120.044 121.223 -0.408 0.000 2.275 141 L HA -0.067 4.265 4.340 -0.013 0.000 0.215 141 L C 2.432 179.162 176.870 -0.233 0.000 1.119 141 L CA 0.840 55.349 54.840 -0.552 0.000 0.790 141 L CB -0.246 41.006 42.059 -1.345 0.000 0.919 141 L HN 0.500 nan 8.230 nan 0.000 0.443 142 G N -0.993 107.730 108.800 -0.129 0.000 3.042 142 G HA2 -0.069 3.883 3.960 -0.013 0.000 0.212 142 G HA3 -0.069 3.883 3.960 -0.013 0.000 0.212 142 G C 1.773 176.793 174.900 0.199 0.000 1.166 142 G CA 0.653 45.802 45.100 0.081 0.000 0.767 142 G HN 0.317 nan 8.290 nan 0.000 0.546 143 K N 0.389 120.853 120.400 0.107 0.000 2.063 143 K HA -0.107 4.205 4.320 -0.013 0.000 0.208 143 K C 2.063 178.747 176.600 0.139 0.000 1.048 143 K CA 1.619 57.966 56.287 0.100 0.000 0.928 143 K CB -0.574 nan 32.500 nan 0.000 0.713 143 K HN 0.348 nan 8.250 nan 0.000 0.442 144 Q N -0.763 119.129 119.800 0.154 0.000 2.403 144 Q HA 0.148 4.480 4.340 -0.013 0.000 0.203 144 Q C -0.423 175.630 176.000 0.089 0.000 0.932 144 Q CA -0.053 55.796 55.803 0.077 0.000 0.945 144 Q CB -0.251 28.490 28.738 0.005 0.000 1.045 144 Q HN 0.708 nan 8.270 nan 0.000 0.511 145 Y N 1.089 121.453 120.300 0.108 0.000 2.326 145 Y HA 0.046 4.598 4.550 0.004 0.000 0.333 145 Y C 1.327 177.359 175.900 0.220 0.000 1.240 145 Y CA -0.410 57.803 58.100 0.188 0.000 1.365 145 Y CB 0.433 39.001 38.460 0.181 0.000 1.289 145 Y HN 0.179 nan 8.280 nan 0.000 0.548 146 H N 0.000 119.167 119.070 0.161 0.000 2.539 146 H HA 0.000 4.549 4.556 -0.012 0.000 0.296 146 H CA 0.000 56.109 56.048 0.102 0.000 1.023 146 H CB 0.000 29.801 29.762 0.064 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496