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 1esv_1_S DATA FIRST_RESID 1 DATA SEQUENCE MVVEHPEFLK AGKEPGLQIW RVEKFDLVPV PTCLYGDFFT GDAYVILKTV DATA SEQUENCE QLRNGNLQYD LHYWLGNECS QDESGAAAIF TVQLDDYLNG RAVQHREVQG DATA SEQUENCE FESATFLGYF KSGLKYKKGG VASGF 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.627 32.600 0.045 0.000 1.302 2 V N -1.741 118.209 119.914 0.061 0.000 6.839 2 V HA 0.508 4.628 4.120 -0.000 0.000 0.374 2 V C 0.788 176.930 176.094 0.081 0.000 0.393 2 V CA 0.384 62.734 62.300 0.084 0.000 0.944 2 V CB -2.688 29.163 31.823 0.047 0.000 0.825 2 V HN 2.900 nan 8.190 nan 0.000 0.843 3 V N 1.014 120.977 119.914 0.082 0.000 3.061 3 V HA 0.700 4.820 4.120 -0.000 0.000 0.306 3 V C 1.145 177.227 176.094 -0.021 0.000 1.118 3 V CA 2.172 64.409 62.300 -0.103 0.000 1.231 3 V CB 0.743 32.258 31.823 -0.513 0.000 0.956 3 V HN 2.254 nan 8.190 nan 0.000 0.499 4 E N 2.192 122.339 120.200 -0.088 0.000 2.630 4 E HA 0.214 4.564 4.350 -0.000 0.000 0.218 4 E C 0.643 177.204 176.600 -0.065 0.000 0.977 4 E CA 0.294 56.676 56.400 -0.030 0.000 1.038 4 E CB -0.483 29.203 29.700 -0.024 0.000 1.051 4 E HN 1.068 nan 8.360 nan 0.000 0.487 5 H N 2.023 120.936 119.070 -0.262 0.000 3.107 5 H HA 0.084 4.640 4.556 0.000 0.000 0.301 5 H C -1.254 174.014 175.328 -0.099 0.000 0.981 5 H CA -0.825 55.077 56.048 -0.244 0.000 1.443 5 H CB 1.438 30.911 29.762 -0.483 0.000 1.479 5 H HN 0.038 nan 8.280 nan 0.000 0.564 6 P HA -0.243 nan 4.420 nan 0.000 0.217 6 P C 0.853 178.251 177.300 0.163 0.000 1.148 6 P CA 1.280 64.382 63.100 0.005 0.000 0.834 6 P CB 0.447 32.101 31.700 -0.077 0.000 0.783 7 E N -1.487 118.941 120.200 0.380 0.000 2.216 7 E HA -0.048 4.301 4.350 -0.000 0.000 0.192 7 E C 1.940 178.607 176.600 0.112 0.000 0.988 7 E CA 0.590 57.164 56.400 0.290 0.000 0.834 7 E CB -0.655 29.153 29.700 0.181 0.000 0.772 7 E HN 0.282 nan 8.360 nan 0.000 0.479 8 F N 0.630 120.449 119.950 -0.217 0.000 2.186 8 F HA -0.119 4.408 4.527 -0.000 0.000 0.299 8 F C 2.112 177.725 175.800 -0.312 0.000 1.090 8 F CA 0.460 58.138 58.000 -0.537 0.000 1.307 8 F CB -0.439 38.039 39.000 -0.870 0.000 1.019 8 F HN 0.033 nan 8.300 nan 0.000 0.489 9 L N 0.204 121.492 121.223 0.107 0.000 2.127 9 L HA -0.203 4.137 4.340 -0.000 0.000 0.211 9 L C 2.034 179.009 176.870 0.176 0.000 1.089 9 L CA 1.724 56.680 54.840 0.193 0.000 0.757 9 L CB -0.941 41.212 42.059 0.157 0.000 0.899 9 L HN 0.102 nan 8.230 nan 0.000 0.434 10 K N -0.918 119.580 120.400 0.164 0.000 2.361 10 K HA 0.219 4.539 4.320 -0.000 0.000 0.196 10 K C 0.829 177.554 176.600 0.210 0.000 1.039 10 K CA 0.335 56.732 56.287 0.185 0.000 1.001 10 K CB 0.113 32.739 32.500 0.210 0.000 0.795 10 K HN 0.223 nan 8.250 nan 0.000 0.495 11 A N 1.249 124.175 122.820 0.176 0.000 2.454 11 A HA 0.419 4.739 4.320 -0.000 0.000 0.260 11 A C 1.005 178.670 177.584 0.134 0.000 1.106 11 A CA 0.585 52.738 52.037 0.193 0.000 0.780 11 A CB -0.352 18.587 19.000 -0.101 0.000 1.044 11 A HN 0.472 nan 8.150 nan 0.000 0.498 12 G N 2.303 111.214 108.800 0.185 0.000 2.198 12 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.257 12 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.257 12 G C 0.612 175.687 174.900 0.291 0.000 1.042 12 G CA 0.665 45.913 45.100 0.245 0.000 0.791 12 G HN 0.813 nan 8.290 nan 0.000 0.502 13 K N -0.149 120.372 120.400 0.202 0.000 2.323 13 K HA 0.152 4.472 4.320 -0.000 0.000 0.197 13 K C 1.025 177.704 176.600 0.132 0.000 1.043 13 K CA 1.222 57.608 56.287 0.166 0.000 0.997 13 K CB 0.436 33.015 32.500 0.132 0.000 0.807 13 K HN 0.846 nan 8.250 nan 0.000 0.497 14 E N 0.624 120.896 120.200 0.119 0.000 2.413 14 E HA 0.340 4.690 4.350 -0.000 0.000 0.277 14 E C -3.068 173.567 176.600 0.058 0.000 0.958 14 E CA -2.517 53.926 56.400 0.072 0.000 0.779 14 E CB 1.557 31.286 29.700 0.048 0.000 1.278 14 E HN -0.299 nan 8.360 nan 0.000 0.456 15 P HA 0.326 nan 4.420 nan 0.000 0.267 15 P C -0.007 177.287 177.300 -0.011 0.000 1.200 15 P CA 0.845 63.943 63.100 -0.003 0.000 0.772 15 P CB 0.730 32.417 31.700 -0.021 0.000 0.855 16 G N 0.864 109.643 108.800 -0.035 0.000 2.320 16 G HA2 0.240 4.200 3.960 -0.000 0.000 0.274 16 G HA3 0.240 4.200 3.960 -0.000 0.000 0.274 16 G C -2.361 172.480 174.900 -0.099 0.000 1.324 16 G CA -0.703 44.361 45.100 -0.059 0.000 0.957 16 G HN 0.644 nan 8.290 nan 0.000 0.481 17 L N 0.867 122.032 121.223 -0.097 0.000 2.406 17 L HA 0.703 5.043 4.340 -0.000 0.000 0.272 17 L C -0.809 176.006 176.870 -0.093 0.000 0.980 17 L CA -0.394 54.350 54.840 -0.160 0.000 0.831 17 L CB 1.410 43.331 42.059 -0.230 0.000 1.253 17 L HN 0.837 nan 8.230 nan 0.000 0.406 18 Q N 5.200 124.860 119.800 -0.234 0.000 2.340 18 Q HA 0.673 5.013 4.340 -0.000 0.000 0.268 18 Q C -1.250 174.287 176.000 -0.772 0.000 1.031 18 Q CA -0.480 55.029 55.803 -0.491 0.000 0.804 18 Q CB 3.332 31.711 28.738 -0.599 0.000 1.286 18 Q HN 0.570 nan 8.270 nan 0.000 0.448 19 I N 1.874 121.893 120.570 -0.919 0.000 2.478 19 I HA 0.468 4.638 4.170 -0.000 0.000 0.287 19 I C -0.958 174.887 176.117 -0.453 0.000 1.042 19 I CA -0.699 60.235 61.300 -0.610 0.000 1.067 19 I CB 1.361 38.906 38.000 -0.758 0.000 1.233 19 I HN 0.401 nan 8.210 nan 0.000 0.431 20 W N 4.744 126.146 121.300 0.169 0.000 2.706 20 W HA 0.593 5.253 4.660 -0.000 0.000 0.346 20 W C -0.193 176.475 176.519 0.249 0.000 1.071 20 W CA -0.842 56.602 57.345 0.164 0.000 1.206 20 W CB 2.188 31.678 29.460 0.049 0.000 1.413 20 W HN 0.371 nan 8.180 nan 0.000 0.542 21 R N 1.007 121.718 120.500 0.351 0.000 2.514 21 R HA 0.511 4.851 4.340 -0.000 0.000 0.301 21 R C -1.047 175.301 176.300 0.080 0.000 0.962 21 R CA -0.495 55.631 56.100 0.044 0.000 0.882 21 R CB 1.694 31.924 30.300 -0.117 0.000 1.143 21 R HN 0.290 nan 8.270 nan 0.000 0.452 22 V N 4.631 124.575 119.914 0.050 0.000 2.479 22 V HA 0.108 4.228 4.120 -0.000 0.000 0.281 22 V C -0.231 175.874 176.094 0.018 0.000 1.031 22 V CA 0.427 62.800 62.300 0.121 0.000 1.038 22 V CB 0.859 32.769 31.823 0.144 0.000 0.981 22 V HN 0.814 nan 8.190 nan 0.000 0.478 23 E N 4.550 124.780 120.200 0.050 0.000 2.255 23 E HA 0.446 4.796 4.350 -0.000 0.000 0.256 23 E C -0.509 176.089 176.600 -0.004 0.000 0.887 23 E CA -1.054 55.343 56.400 -0.005 0.000 0.782 23 E CB 1.394 31.106 29.700 0.020 0.000 1.214 23 E HN 0.482 nan 8.360 nan 0.000 0.417 24 K N 1.691 122.018 120.400 -0.122 0.000 3.257 24 K HA -0.231 4.089 4.320 -0.000 0.000 0.270 24 K C -0.579 176.039 176.600 0.030 0.000 0.984 24 K CA 0.558 56.756 56.287 -0.148 0.000 0.739 24 K CB -1.885 30.607 32.500 -0.013 0.000 1.351 24 K HN 0.838 nan 8.250 nan 0.000 0.463 25 F N -3.143 116.810 119.950 0.006 0.000 2.953 25 F HA -0.346 4.181 4.527 -0.000 0.000 0.292 25 F C 0.664 176.593 175.800 0.214 0.000 0.747 25 F CA 1.017 59.028 58.000 0.017 0.000 1.222 25 F CB -0.753 38.225 39.000 -0.036 0.000 1.457 25 F HN 0.417 nan 8.300 nan 0.000 0.383 26 D N 0.339 120.967 120.400 0.380 0.000 2.490 26 D HA 0.521 5.161 4.640 -0.000 0.000 0.232 26 D C -0.834 175.581 176.300 0.192 0.000 1.053 26 D CA -0.408 53.799 54.000 0.346 0.000 0.914 26 D CB 1.589 42.527 40.800 0.230 0.000 1.431 26 D HN 0.048 nan 8.370 nan 0.000 0.483 27 L N 2.500 123.612 121.223 -0.183 0.000 2.259 27 L HA 0.397 4.737 4.340 -0.000 0.000 0.288 27 L C -0.827 176.050 176.870 0.013 0.000 1.051 27 L CA -0.669 53.950 54.840 -0.368 0.000 0.824 27 L CB 1.076 42.520 42.059 -1.024 0.000 1.206 27 L HN 0.173 nan 8.230 nan 0.000 0.429 28 V N 6.411 126.429 119.914 0.173 0.000 2.417 28 V HA 0.372 4.492 4.120 -0.000 0.000 0.291 28 V C -1.982 174.325 176.094 0.355 0.000 1.024 28 V CA -1.780 60.667 62.300 0.245 0.000 0.861 28 V CB 1.975 33.896 31.823 0.164 0.000 0.985 28 V HN 0.580 nan 8.190 nan 0.000 0.436 29 P HA 0.076 nan 4.420 nan 0.000 0.265 29 P C -0.435 176.971 177.300 0.175 0.000 1.193 29 P CA 0.230 63.492 63.100 0.270 0.000 0.765 29 P CB 0.815 32.648 31.700 0.222 0.000 0.823 30 V N 6.468 126.469 119.914 0.146 0.000 2.509 30 V HA 0.216 4.336 4.120 -0.000 0.000 0.284 30 V C -1.866 174.350 176.094 0.203 0.000 1.047 30 V CA -1.788 60.639 62.300 0.211 0.000 0.952 30 V CB 0.766 32.736 31.823 0.245 0.000 0.988 30 V HN 0.524 nan 8.190 nan 0.000 0.469 31 P HA 0.072 nan 4.420 nan 0.000 0.265 31 P C 1.045 178.263 177.300 -0.137 0.000 1.193 31 P CA 0.102 63.199 63.100 -0.006 0.000 0.765 31 P CB 0.464 32.164 31.700 0.000 0.000 0.823 32 T N -1.146 113.178 114.554 -0.384 0.000 2.881 32 T HA -0.203 4.147 4.350 -0.000 0.000 0.270 32 T C 1.661 176.011 174.700 -0.584 0.000 1.068 32 T CA 1.362 62.903 62.100 -0.932 0.000 1.131 32 T CB -1.433 67.023 68.868 -0.687 0.000 0.871 32 T HN 0.596 nan 8.240 nan 0.000 0.479 33 C N 0.508 119.638 119.300 -0.283 0.000 2.432 33 C HA 0.240 4.700 4.460 -0.000 0.000 0.280 33 C C 2.161 177.073 174.990 -0.130 0.000 1.353 33 C CA -0.291 58.620 59.018 -0.179 0.000 1.766 33 C CB -1.848 25.822 27.740 -0.116 0.000 1.924 33 C HN 0.340 nan 8.230 nan 0.000 0.509 34 L N -0.773 120.394 121.223 -0.092 0.000 2.592 34 L HA 0.354 4.694 4.340 -0.000 0.000 0.227 34 L C 0.547 177.392 176.870 -0.043 0.000 1.127 34 L CA -0.289 54.512 54.840 -0.064 0.000 0.884 34 L CB -1.474 40.565 42.059 -0.034 0.000 1.065 34 L HN 0.315 nan 8.230 nan 0.000 0.457 35 Y N 0.504 120.675 120.300 -0.215 0.000 2.805 35 Y HA 0.321 4.871 4.550 0.001 0.000 0.337 35 Y C 1.801 177.509 175.900 -0.320 0.000 1.252 35 Y CA 0.619 58.568 58.100 -0.252 0.000 1.515 35 Y CB -0.144 38.240 38.460 -0.125 0.000 1.305 35 Y HN 0.302 nan 8.280 nan 0.000 0.600 36 G N 2.034 110.548 108.800 -0.477 0.000 2.241 36 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.244 36 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.244 36 G C -0.277 174.130 174.900 -0.821 0.000 0.998 36 G CA 0.045 44.724 45.100 -0.702 0.000 0.621 36 G HN 0.547 nan 8.290 nan 0.000 0.519 37 D N 0.805 120.750 120.400 -0.758 0.000 2.396 37 D HA 0.596 5.236 4.640 -0.000 0.000 0.225 37 D C -0.325 175.473 176.300 -0.836 0.000 1.121 37 D CA 0.079 53.711 54.000 -0.613 0.000 0.853 37 D CB 0.328 40.876 40.800 -0.420 0.000 1.043 37 D HN 0.185 nan 8.370 nan 0.000 0.500 38 F N 1.445 121.074 119.950 -0.535 0.000 2.482 38 F HA 0.377 4.904 4.527 0.001 0.000 0.331 38 F C 0.454 176.153 175.800 -0.169 0.000 1.115 38 F CA -1.111 56.502 58.000 -0.644 0.000 0.955 38 F CB 1.058 39.273 39.000 -1.308 0.000 1.136 38 F HN 0.160 nan 8.300 nan 0.000 0.452 39 F N 1.872 122.060 119.950 0.397 0.000 2.541 39 F HA 0.038 4.565 4.527 -0.001 0.000 0.378 39 F C 1.880 177.992 175.800 0.521 0.000 1.068 39 F CA -0.105 58.140 58.000 0.409 0.000 1.199 39 F CB 0.959 40.180 39.000 0.369 0.000 1.091 39 F HN 0.636 nan 8.300 nan 0.000 0.555 40 T N -0.620 114.271 114.554 0.563 0.000 2.977 40 T HA -0.108 4.242 4.350 -0.000 0.000 0.271 40 T C 1.780 176.646 174.700 0.277 0.000 1.105 40 T CA 0.941 63.271 62.100 0.384 0.000 1.116 40 T CB -0.328 68.649 68.868 0.182 0.000 0.878 40 T HN 0.717 nan 8.240 nan 0.000 0.509 41 G N 0.317 109.301 108.800 0.306 0.000 3.233 41 G HA2 0.292 4.252 3.960 -0.000 0.000 0.227 41 G HA3 0.292 4.252 3.960 -0.000 0.000 0.227 41 G C -0.308 174.689 174.900 0.162 0.000 1.175 41 G CA -0.361 44.836 45.100 0.162 0.000 0.781 41 G HN 0.404 nan 8.290 nan 0.000 0.542 42 D N -0.642 119.956 120.400 0.331 0.000 2.533 42 D HA 0.697 5.337 4.640 -0.000 0.000 0.247 42 D C -0.441 176.049 176.300 0.316 0.000 1.056 42 D CA -0.301 53.836 54.000 0.228 0.000 1.054 42 D CB 2.040 42.925 40.800 0.143 0.000 1.400 42 D HN 0.077 nan 8.370 nan 0.000 0.533 43 A N 0.322 123.235 122.820 0.155 0.000 2.365 43 A HA 0.709 5.029 4.320 -0.000 0.000 0.318 43 A C -1.647 176.096 177.584 0.266 0.000 1.091 43 A CA -0.474 51.744 52.037 0.302 0.000 0.763 43 A CB 0.893 19.999 19.000 0.177 0.000 1.248 43 A HN 0.448 nan 8.150 nan 0.000 0.442 44 Y N -0.143 120.451 120.300 0.490 0.000 2.602 44 Y HA 0.606 5.156 4.550 -0.000 0.000 0.342 44 Y C -0.114 176.072 175.900 0.476 0.000 1.029 44 Y CA -0.946 57.446 58.100 0.485 0.000 1.080 44 Y CB 2.319 41.121 38.460 0.571 0.000 1.284 44 Y HN 0.425 nan 8.280 nan 0.000 0.485 45 V N 3.430 123.731 119.914 0.646 0.000 2.495 45 V HA 0.479 4.599 4.120 -0.000 0.000 0.298 45 V C -0.896 175.586 176.094 0.647 0.000 1.031 45 V CA -0.676 61.982 62.300 0.597 0.000 0.871 45 V CB 1.509 33.611 31.823 0.466 0.000 0.988 45 V HN 0.462 nan 8.190 nan 0.000 0.432 46 I N 5.601 126.536 120.570 0.608 0.000 2.436 46 I HA 0.483 4.653 4.170 -0.000 0.000 0.289 46 I C -0.698 175.718 176.117 0.497 0.000 1.010 46 I CA -0.414 61.202 61.300 0.526 0.000 1.098 46 I CB 1.780 40.185 38.000 0.675 0.000 1.266 46 I HN 0.447 nan 8.210 nan 0.000 0.434 47 L N 6.982 128.415 121.223 0.351 0.000 2.298 47 L HA 0.582 4.922 4.340 -0.000 0.000 0.284 47 L C -0.496 176.440 176.870 0.111 0.000 1.013 47 L CA -0.652 54.372 54.840 0.306 0.000 0.824 47 L CB 0.749 43.041 42.059 0.389 0.000 1.221 47 L HN 0.360 nan 8.230 nan 0.000 0.418 48 K N 3.170 123.610 120.400 0.067 0.000 2.263 48 K HA 0.447 4.767 4.320 -0.000 0.000 0.282 48 K C -0.853 175.773 176.600 0.044 0.000 1.089 48 K CA -0.021 56.180 56.287 -0.143 0.000 0.907 48 K CB 0.412 32.634 32.500 -0.464 0.000 1.148 48 K HN 0.686 nan 8.250 nan 0.000 0.470 49 T N 3.673 118.258 114.554 0.051 0.000 2.749 49 T HA 0.393 4.743 4.350 -0.000 0.000 0.287 49 T C -0.705 173.971 174.700 -0.041 0.000 0.970 49 T CA -0.577 61.563 62.100 0.067 0.000 0.980 49 T CB 0.921 69.898 68.868 0.182 0.000 0.924 49 T HN 0.197 nan 8.240 nan 0.000 0.456 50 V N 3.615 123.478 119.914 -0.086 0.000 2.628 50 V HA 0.379 4.499 4.120 -0.000 0.000 0.306 50 V C 0.077 176.118 176.094 -0.089 0.000 1.045 50 V CA -0.980 61.278 62.300 -0.070 0.000 0.905 50 V CB 2.009 33.808 31.823 -0.039 0.000 0.997 50 V HN 0.745 nan 8.190 nan 0.000 0.436 51 Q N 3.293 123.057 119.800 -0.060 0.000 2.271 51 Q HA 0.340 4.680 4.340 -0.000 0.000 0.273 51 Q C -0.940 175.030 176.000 -0.050 0.000 1.051 51 Q CA 0.568 56.339 55.803 -0.054 0.000 0.901 51 Q CB 0.509 29.227 28.738 -0.034 0.000 1.174 51 Q HN 0.608 nan 8.270 nan 0.000 0.385 52 L N 4.335 125.524 121.223 -0.057 0.000 2.379 52 L HA 0.406 4.746 4.340 -0.000 0.000 0.269 52 L C 1.616 178.470 176.870 -0.027 0.000 1.084 52 L CA -0.552 54.264 54.840 -0.042 0.000 0.802 52 L CB 1.036 43.066 42.059 -0.050 0.000 1.175 52 L HN 0.804 nan 8.230 nan 0.000 0.448 53 R N 0.935 121.424 120.500 -0.018 0.000 2.115 53 R HA -0.150 4.190 4.340 -0.000 0.000 0.230 53 R C 1.184 177.477 176.300 -0.011 0.000 1.111 53 R CA 1.675 57.768 56.100 -0.012 0.000 0.976 53 R CB -0.600 29.695 30.300 -0.008 0.000 0.870 53 R HN 0.769 nan 8.270 nan 0.000 0.445 54 N N 0.572 119.264 118.700 -0.012 0.000 2.609 54 N HA -0.011 4.729 4.740 -0.000 0.000 0.190 54 N C 1.160 176.664 175.510 -0.010 0.000 1.157 54 N CA 1.144 54.188 53.050 -0.009 0.000 0.918 54 N CB 0.189 38.671 38.487 -0.008 0.000 0.978 54 N HN 0.579 nan 8.380 nan 0.000 0.448 55 G N -1.153 107.638 108.800 -0.014 0.000 2.268 55 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.240 55 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.240 55 G C 0.250 175.140 174.900 -0.018 0.000 1.010 55 G CA 0.276 45.369 45.100 -0.012 0.000 0.618 55 G HN 0.646 nan 8.290 nan 0.000 0.516 56 N N 0.001 118.686 118.700 -0.025 0.000 2.431 56 N HA 0.692 5.432 4.740 -0.000 0.000 0.289 56 N C 0.180 175.637 175.510 -0.087 0.000 1.277 56 N CA -0.129 52.899 53.050 -0.036 0.000 0.972 56 N CB 0.356 38.828 38.487 -0.026 0.000 1.143 56 N HN 0.331 nan 8.380 nan 0.000 0.578 57 L N 0.517 121.644 121.223 -0.160 0.000 2.342 57 L HA 0.419 4.758 4.340 -0.000 0.000 0.271 57 L C 0.248 176.796 176.870 -0.536 0.000 1.008 57 L CA -0.663 53.976 54.840 -0.336 0.000 0.818 57 L CB 1.832 43.651 42.059 -0.399 0.000 1.296 57 L HN 0.465 nan 8.230 nan 0.000 0.427 58 Q N 1.794 121.321 119.800 -0.456 0.000 2.271 58 Q HA 0.414 4.754 4.340 -0.000 0.000 0.258 58 Q C -1.917 173.855 176.000 -0.379 0.000 0.936 58 Q CA -0.500 55.102 55.803 -0.335 0.000 0.909 58 Q CB 1.164 29.833 28.738 -0.115 0.000 1.253 58 Q HN 0.548 nan 8.270 nan 0.000 0.440 59 Y N 2.130 122.479 120.300 0.081 0.000 2.376 59 Y HA 0.356 4.906 4.550 -0.000 0.000 0.340 59 Y C -0.939 175.046 175.900 0.142 0.000 0.965 59 Y CA -0.966 57.194 58.100 0.100 0.000 1.078 59 Y CB 2.052 40.567 38.460 0.092 0.000 1.193 59 Y HN 0.634 nan 8.280 nan 0.000 0.452 60 D N 3.315 123.921 120.400 0.343 0.000 2.502 60 D HA 0.486 5.126 4.640 -0.000 0.000 0.249 60 D C -1.221 175.296 176.300 0.362 0.000 1.092 60 D CA -0.347 53.868 54.000 0.360 0.000 0.839 60 D CB 1.675 42.742 40.800 0.445 0.000 1.264 60 D HN 0.339 nan 8.370 nan 0.000 0.511 61 L N 3.399 124.790 121.223 0.280 0.000 2.296 61 L HA 0.421 4.761 4.340 -0.000 0.000 0.286 61 L C -0.320 176.711 176.870 0.268 0.000 1.023 61 L CA -0.652 54.369 54.840 0.302 0.000 0.812 61 L CB 0.900 43.088 42.059 0.215 0.000 1.223 61 L HN 0.379 nan 8.230 nan 0.000 0.421 62 H N 3.559 122.910 119.070 0.467 0.000 2.529 62 H HA 0.304 4.859 4.556 -0.000 0.000 0.348 62 H C -1.287 174.270 175.328 0.381 0.000 1.079 62 H CA -0.609 55.659 56.048 0.366 0.000 1.198 62 H CB 1.708 31.612 29.762 0.236 0.000 1.521 62 H HN 0.512 nan 8.280 nan 0.000 0.514 63 Y N 0.264 120.712 120.300 0.247 0.000 2.331 63 Y HA 0.305 4.855 4.550 -0.000 0.000 0.338 63 Y C -0.747 175.252 175.900 0.166 0.000 0.976 63 Y CA -1.367 56.872 58.100 0.231 0.000 1.137 63 Y CB 0.938 39.500 38.460 0.171 0.000 1.172 63 Y HN 0.537 nan 8.280 nan 0.000 0.478 64 W N 7.040 128.371 121.300 0.052 0.000 2.478 64 W HA 0.714 5.374 4.660 0.000 0.000 0.318 64 W C -2.032 174.485 176.519 -0.003 0.000 1.062 64 W CA -1.243 56.001 57.345 -0.169 0.000 1.210 64 W CB 1.208 30.437 29.460 -0.384 0.000 1.325 64 W HN 0.577 nan 8.180 nan 0.000 0.496 65 L N 7.285 128.094 121.223 -0.689 0.000 2.325 65 L HA 0.598 4.938 4.340 -0.000 0.000 0.281 65 L C 0.850 177.098 176.870 -1.036 0.000 1.004 65 L CA -1.087 53.436 54.840 -0.528 0.000 0.823 65 L CB 1.255 43.145 42.059 -0.281 0.000 1.236 65 L HN 0.633 nan 8.230 nan 0.000 0.415 66 G N 0.692 109.048 108.800 -0.739 0.000 2.527 66 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.248 66 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.248 66 G C 0.690 175.410 174.900 -0.300 0.000 1.231 66 G CA -0.279 44.469 45.100 -0.586 0.000 0.838 66 G HN 0.778 nan 8.290 nan 0.000 0.570 67 N N 0.209 118.766 118.700 -0.239 0.000 2.184 67 N HA -0.162 4.578 4.740 -0.000 0.000 0.190 67 N C 1.581 177.052 175.510 -0.066 0.000 1.011 67 N CA 1.939 54.910 53.050 -0.132 0.000 0.867 67 N CB 0.096 38.529 38.487 -0.090 0.000 0.993 67 N HN 0.615 nan 8.380 nan 0.000 0.433 68 E N -0.801 119.382 120.200 -0.029 0.000 2.558 68 E HA 0.173 4.523 4.350 -0.000 0.000 0.205 68 E C -0.131 176.473 176.600 0.006 0.000 1.006 68 E CA -0.335 56.066 56.400 0.001 0.000 0.961 68 E CB 0.049 29.766 29.700 0.029 0.000 1.044 68 E HN 0.472 nan 8.360 nan 0.000 0.465 69 C N 0.440 119.736 119.300 -0.008 0.000 2.656 69 C HA 0.615 5.075 4.460 -0.000 0.000 0.391 69 C C 1.106 176.087 174.990 -0.015 0.000 1.300 69 C CA -1.131 57.887 59.018 -0.000 0.000 2.302 69 C CB 0.503 28.249 27.740 0.010 0.000 2.655 69 C HN 0.341 nan 8.230 nan 0.000 0.656 70 S N 1.170 116.854 115.700 -0.028 0.000 2.652 70 S HA 0.209 4.679 4.470 -0.000 0.000 0.270 70 S C 0.774 175.362 174.600 -0.021 0.000 1.243 70 S CA -0.076 58.116 58.200 -0.013 0.000 0.999 70 S CB 1.056 64.243 63.200 -0.021 0.000 0.973 70 S HN 0.994 nan 8.310 nan 0.000 0.544 71 Q N 0.833 120.667 119.800 0.056 0.000 2.124 71 Q HA -0.220 4.120 4.340 -0.000 0.000 0.202 71 Q C 1.470 177.463 176.000 -0.011 0.000 0.977 71 Q CA 2.071 57.923 55.803 0.080 0.000 0.850 71 Q CB -0.390 28.463 28.738 0.193 0.000 0.901 71 Q HN 0.927 nan 8.270 nan 0.000 0.429 72 D N -0.231 120.027 120.400 -0.237 0.000 2.178 72 D HA -0.220 4.420 4.640 -0.000 0.000 0.201 72 D C 1.161 177.253 176.300 -0.347 0.000 0.980 72 D CA 1.299 54.963 54.000 -0.560 0.000 0.842 72 D CB -0.193 39.746 40.800 -1.434 0.000 0.948 72 D HN 0.496 nan 8.370 nan 0.000 0.472 73 E N 0.554 120.598 120.200 -0.261 0.000 2.086 73 E HA -0.086 4.264 4.350 -0.000 0.000 0.190 73 E C 2.444 179.012 176.600 -0.054 0.000 0.975 73 E CA 1.184 57.488 56.400 -0.161 0.000 0.813 73 E CB 0.120 29.749 29.700 -0.118 0.000 0.768 73 E HN 0.378 nan 8.360 nan 0.000 0.457 74 S N 0.547 116.231 115.700 -0.028 0.000 2.368 74 S HA -0.087 4.383 4.470 -0.000 0.000 0.224 74 S C 2.224 176.832 174.600 0.012 0.000 1.029 74 S CA 0.902 59.119 58.200 0.028 0.000 0.988 74 S CB -0.825 62.388 63.200 0.021 0.000 0.838 74 S HN 0.319 nan 8.310 nan 0.000 0.462 75 G N 2.017 110.800 108.800 -0.028 0.000 2.459 75 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.217 75 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.217 75 G C 1.710 176.530 174.900 -0.133 0.000 1.183 75 G CA 1.094 46.162 45.100 -0.053 0.000 0.776 75 G HN 0.763 nan 8.290 nan 0.000 0.552 76 A N 1.117 123.832 122.820 -0.176 0.000 1.908 76 A HA 0.193 4.513 4.320 -0.000 0.000 0.218 76 A C 2.824 180.189 177.584 -0.366 0.000 1.181 76 A CA 2.532 54.337 52.037 -0.387 0.000 0.627 76 A CB -0.832 17.970 19.000 -0.331 0.000 0.818 76 A HN 0.878 nan 8.150 nan 0.000 0.445 77 A N -0.350 122.433 122.820 -0.062 0.000 1.898 77 A HA 0.214 4.534 4.320 -0.000 0.000 0.216 77 A C 2.504 180.032 177.584 -0.092 0.000 1.181 77 A CA 1.975 54.085 52.037 0.121 0.000 0.620 77 A CB -0.975 18.176 19.000 0.252 0.000 0.819 77 A HN 1.030 nan 8.150 nan 0.000 0.442 78 A N 0.198 122.858 122.820 -0.267 0.000 1.877 78 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 78 A C 2.122 179.485 177.584 -0.369 0.000 1.186 78 A CA 1.549 53.211 52.037 -0.626 0.000 0.620 78 A CB -0.639 18.127 19.000 -0.390 0.000 0.822 78 A HN 0.493 nan 8.150 nan 0.000 0.443 79 I N -1.647 118.772 120.570 -0.252 0.000 2.226 79 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 79 I C 2.352 178.424 176.117 -0.075 0.000 1.100 79 I CA 1.430 62.615 61.300 -0.191 0.000 1.374 79 I CB -0.541 37.314 38.000 -0.241 0.000 1.057 79 I HN 0.348 nan 8.210 nan 0.000 0.413 80 F N 0.905 120.809 119.950 -0.076 0.000 2.202 80 F HA -0.257 4.270 4.527 0.000 0.000 0.301 80 F C 2.711 178.461 175.800 -0.084 0.000 1.082 80 F CA 1.237 59.210 58.000 -0.044 0.000 1.313 80 F CB -0.420 38.548 39.000 -0.054 0.000 1.024 80 F HN 0.066 nan 8.300 nan 0.000 0.495 81 T N -0.333 114.253 114.554 0.052 0.000 2.812 81 T HA -0.126 4.224 4.350 -0.000 0.000 0.264 81 T C 2.089 176.770 174.700 -0.032 0.000 1.042 81 T CA 1.141 63.224 62.100 -0.027 0.000 1.140 81 T CB -0.390 68.383 68.868 -0.159 0.000 0.870 81 T HN -0.005 nan 8.240 nan 0.000 0.445 82 V N 1.788 121.670 119.914 -0.053 0.000 2.287 82 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 82 V C 2.589 178.710 176.094 0.044 0.000 1.053 82 V CA 1.714 64.005 62.300 -0.015 0.000 1.027 82 V CB -0.752 31.053 31.823 -0.031 0.000 0.646 82 V HN 0.529 nan 8.190 nan 0.000 0.447 83 Q N -0.792 119.070 119.800 0.103 0.000 2.084 83 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 83 Q C 2.300 178.444 176.000 0.240 0.000 0.978 83 Q CA 1.492 57.424 55.803 0.216 0.000 0.844 83 Q CB -0.332 28.603 28.738 0.329 0.000 0.898 83 Q HN 0.439 nan 8.270 nan 0.000 0.426 84 L N 1.421 122.645 121.223 0.002 0.000 2.046 84 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 84 L C 1.912 178.721 176.870 -0.102 0.000 1.077 84 L CA 1.868 56.499 54.840 -0.349 0.000 0.747 84 L CB -0.597 41.130 42.059 -0.554 0.000 0.896 84 L HN 0.186 nan 8.230 nan 0.000 0.432 85 D N -0.801 119.580 120.400 -0.032 0.000 2.097 85 D HA -0.206 4.434 4.640 -0.000 0.000 0.195 85 D C 1.711 178.033 176.300 0.036 0.000 0.989 85 D CA 1.243 55.243 54.000 0.001 0.000 0.827 85 D CB 0.031 40.840 40.800 0.016 0.000 0.966 85 D HN 0.300 nan 8.370 nan 0.000 0.456 86 D N -0.988 119.453 120.400 0.070 0.000 2.104 86 D HA -0.199 4.441 4.640 -0.000 0.000 0.194 86 D C 1.858 178.220 176.300 0.103 0.000 0.994 86 D CA 0.820 54.870 54.000 0.084 0.000 0.830 86 D CB -0.629 40.234 40.800 0.106 0.000 0.959 86 D HN 0.349 nan 8.370 nan 0.000 0.452 87 Y N 0.804 121.123 120.300 0.033 0.000 2.224 87 Y HA -0.074 4.475 4.550 -0.000 0.000 0.289 87 Y C 1.608 177.497 175.900 -0.018 0.000 1.146 87 Y CA 1.194 59.324 58.100 0.051 0.000 1.182 87 Y CB -0.095 38.437 38.460 0.120 0.000 0.983 87 Y HN -0.066 nan 8.280 nan 0.000 0.524 88 L N 1.162 122.391 121.223 0.010 0.000 2.737 88 L HA 0.093 4.433 4.340 -0.000 0.000 0.236 88 L C -0.078 176.781 176.870 -0.019 0.000 1.219 88 L CA 0.388 55.174 54.840 -0.090 0.000 1.021 88 L CB -0.973 40.933 42.059 -0.256 0.000 1.291 88 L HN 0.348 nan 8.230 nan 0.000 0.470 89 N N -0.128 118.557 118.700 -0.024 0.000 2.741 89 N HA -0.218 4.522 4.740 -0.000 0.000 0.250 89 N C 1.039 176.569 175.510 0.034 0.000 1.115 89 N CA 0.517 53.569 53.050 0.004 0.000 0.724 89 N CB -1.230 37.265 38.487 0.014 0.000 1.090 89 N HN 0.584 nan 8.380 nan 0.000 0.558 90 G N -0.573 108.250 108.800 0.038 0.000 2.168 90 G HA2 -0.424 3.536 3.960 -0.000 0.000 0.263 90 G HA3 -0.424 3.536 3.960 -0.000 0.000 0.263 90 G C 0.826 175.769 174.900 0.071 0.000 0.977 90 G CA 0.767 45.895 45.100 0.046 0.000 0.659 90 G HN 0.577 nan 8.290 nan 0.000 0.533 91 R N 0.180 120.748 120.500 0.112 0.000 2.313 91 R HA 0.450 4.790 4.340 -0.000 0.000 0.199 91 R C 1.499 177.926 176.300 0.211 0.000 0.958 91 R CA 0.634 56.836 56.100 0.170 0.000 1.047 91 R CB 0.228 30.683 30.300 0.259 0.000 0.955 91 R HN 0.568 nan 8.270 nan 0.000 0.481 92 A N 1.040 123.965 122.820 0.175 0.000 2.316 92 A HA 0.420 4.740 4.320 -0.000 0.000 0.284 92 A C 0.026 177.673 177.584 0.106 0.000 1.115 92 A CA -0.483 51.666 52.037 0.187 0.000 0.812 92 A CB 0.932 20.009 19.000 0.129 0.000 1.064 92 A HN -0.010 nan 8.150 nan 0.000 0.489 93 V N 2.879 122.857 119.914 0.107 0.000 2.432 93 V HA 0.213 4.333 4.120 -0.000 0.000 0.275 93 V C 0.180 176.188 176.094 -0.143 0.000 1.043 93 V CA -0.242 62.044 62.300 -0.023 0.000 0.925 93 V CB 0.921 32.760 31.823 0.028 0.000 0.985 93 V HN 0.951 nan 8.190 nan 0.000 0.466 94 Q N 4.345 124.005 119.800 -0.233 0.000 2.257 94 Q HA 0.501 4.841 4.340 -0.000 0.000 0.255 94 Q C -0.967 174.832 176.000 -0.334 0.000 0.920 94 Q CA -0.449 55.282 55.803 -0.122 0.000 0.927 94 Q CB 1.522 30.276 28.738 0.026 0.000 1.229 94 Q HN 0.726 nan 8.270 nan 0.000 0.433 95 H N 1.575 120.651 119.070 0.009 0.000 2.689 95 H HA 0.300 4.856 4.556 -0.000 0.000 0.346 95 H C -0.912 174.253 175.328 -0.270 0.000 1.037 95 H CA -0.671 55.321 56.048 -0.094 0.000 1.234 95 H CB 1.919 31.550 29.762 -0.218 0.000 1.572 95 H HN 0.433 nan 8.280 nan 0.000 0.524 96 R N 2.477 122.785 120.500 -0.320 0.000 2.202 96 R HA 0.123 4.463 4.340 -0.000 0.000 0.334 96 R C -0.733 175.312 176.300 -0.426 0.000 1.036 96 R CA -0.378 55.228 56.100 -0.822 0.000 0.878 96 R CB 0.556 30.541 30.300 -0.525 0.000 1.067 96 R HN 0.568 nan 8.270 nan 0.000 0.457 97 E N 4.340 124.255 120.200 -0.475 0.000 2.145 97 E HA 0.197 4.547 4.350 -0.000 0.000 0.262 97 E C -0.930 175.412 176.600 -0.430 0.000 0.883 97 E CA -0.648 55.548 56.400 -0.339 0.000 0.748 97 E CB 2.202 31.638 29.700 -0.439 0.000 1.140 97 E HN 0.288 nan 8.360 nan 0.000 0.417 98 V N 2.953 122.690 119.914 -0.295 0.000 2.472 98 V HA 0.108 4.228 4.120 -0.000 0.000 0.290 98 V C 0.596 176.506 176.094 -0.305 0.000 1.037 98 V CA -0.730 61.354 62.300 -0.360 0.000 0.908 98 V CB 1.676 33.392 31.823 -0.179 0.000 0.985 98 V HN 0.642 nan 8.190 nan 0.000 0.454 99 Q N 3.054 122.479 119.800 -0.625 0.000 2.398 99 Q HA 0.078 4.418 4.340 -0.000 0.000 0.329 99 Q C 1.210 177.153 176.000 -0.095 0.000 1.079 99 Q CA 1.299 56.851 55.803 -0.418 0.000 1.041 99 Q CB 0.019 28.367 28.738 -0.652 0.000 1.084 99 Q HN 1.258 nan 8.270 nan 0.000 0.386 100 G N 3.623 112.459 108.800 0.060 0.000 2.205 100 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.261 100 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.261 100 G C 0.091 174.702 174.900 -0.481 0.000 0.980 100 G CA 0.340 45.354 45.100 -0.143 0.000 0.632 100 G HN 0.657 nan 8.290 nan 0.000 0.533 101 F N 1.379 121.342 119.950 0.021 0.000 2.815 101 F HA 0.416 4.943 4.527 -0.000 0.000 0.335 101 F C 0.550 176.356 175.800 0.011 0.000 1.179 101 F CA -0.712 57.290 58.000 0.004 0.000 1.204 101 F CB 0.650 39.624 39.000 -0.043 0.000 1.050 101 F HN 0.025 nan 8.300 nan 0.000 0.510 102 E N 0.799 121.098 120.200 0.165 0.000 2.392 102 E HA 0.200 4.550 4.350 -0.000 0.000 0.264 102 E C 0.561 177.246 176.600 0.142 0.000 1.024 102 E CA -0.170 56.323 56.400 0.155 0.000 0.903 102 E CB 0.407 30.284 29.700 0.295 0.000 0.963 102 E HN 0.227 nan 8.360 nan 0.000 0.432 103 S N 1.463 117.237 115.700 0.122 0.000 2.573 103 S HA 0.148 4.618 4.470 -0.000 0.000 0.277 103 S C 1.208 175.848 174.600 0.066 0.000 1.346 103 S CA -0.270 57.989 58.200 0.097 0.000 1.034 103 S CB 1.255 64.516 63.200 0.102 0.000 0.879 103 S HN 0.631 nan 8.310 nan 0.000 0.528 104 A N 2.562 125.401 122.820 0.032 0.000 1.978 104 A HA -0.050 4.270 4.320 -0.000 0.000 0.220 104 A C 2.250 179.783 177.584 -0.085 0.000 1.170 104 A CA 2.046 54.078 52.037 -0.009 0.000 0.636 104 A CB -1.713 17.285 19.000 -0.003 0.000 0.810 104 A HN 0.902 nan 8.150 nan 0.000 0.448 105 T N -1.093 113.397 114.554 -0.108 0.000 2.737 105 T HA -0.108 4.242 4.350 -0.000 0.000 0.265 105 T C 1.602 175.888 174.700 -0.690 0.000 1.038 105 T CA 1.550 63.495 62.100 -0.258 0.000 1.144 105 T CB -0.357 68.429 68.868 -0.136 0.000 0.866 105 T HN 0.511 nan 8.240 nan 0.000 0.434 106 F N 1.681 121.213 119.950 -0.696 0.000 2.113 106 F HA 0.039 4.566 4.527 -0.000 0.000 0.297 106 F C 1.933 177.453 175.800 -0.466 0.000 1.103 106 F CA 1.000 58.434 58.000 -0.942 0.000 1.248 106 F CB -0.465 38.234 39.000 -0.501 0.000 0.999 106 F HN 0.031 nan 8.300 nan 0.000 0.475 107 L N -0.052 121.105 121.223 -0.110 0.000 2.079 107 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 107 L C 2.660 179.482 176.870 -0.080 0.000 1.081 107 L CA 1.382 56.229 54.840 0.010 0.000 0.752 107 L CB -1.667 40.416 42.059 0.039 0.000 0.896 107 L HN 0.349 nan 8.230 nan 0.000 0.433 108 G N -1.445 107.214 108.800 -0.235 0.000 2.535 108 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 108 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 108 G C 1.104 175.875 174.900 -0.216 0.000 1.122 108 G CA 0.133 45.120 45.100 -0.189 0.000 0.769 108 G HN 0.295 nan 8.290 nan 0.000 0.549 109 Y N -0.271 119.721 120.300 -0.513 0.000 2.561 109 Y HA 0.273 4.823 4.550 0.000 0.000 0.291 109 Y C 0.349 175.680 175.900 -0.948 0.000 1.141 109 Y CA -1.175 56.417 58.100 -0.848 0.000 1.303 109 Y CB -0.333 37.320 38.460 -1.345 0.000 1.015 109 Y HN 0.115 nan 8.280 nan 0.000 0.547 110 F N 0.286 120.177 119.950 -0.099 0.000 2.361 110 F HA 0.350 4.877 4.527 -0.000 0.000 0.364 110 F C 1.155 176.901 175.800 -0.089 0.000 1.117 110 F CA -1.195 56.739 58.000 -0.111 0.000 1.071 110 F CB 1.090 39.994 39.000 -0.159 0.000 1.188 110 F HN -0.254 nan 8.300 nan 0.000 0.464 111 K N 0.876 121.297 120.400 0.034 0.000 1.991 111 K HA -0.118 4.202 4.320 -0.000 0.000 0.212 111 K C 1.414 178.018 176.600 0.006 0.000 1.049 111 K CA 1.752 58.039 56.287 0.001 0.000 0.932 111 K CB -0.307 32.182 32.500 -0.018 0.000 0.717 111 K HN 0.491 nan 8.250 nan 0.000 0.441 112 S N 0.627 116.332 115.700 0.007 0.000 2.803 112 S HA 0.146 4.616 4.470 -0.000 0.000 0.226 112 S C 0.567 175.148 174.600 -0.031 0.000 0.962 112 S CA 0.269 58.458 58.200 -0.018 0.000 0.968 112 S CB -0.320 62.861 63.200 -0.032 0.000 0.786 112 S HN 0.582 nan 8.310 nan 0.000 0.527 113 G N 1.526 110.320 108.800 -0.010 0.000 3.137 113 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.686 113 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.686 113 G C -0.534 174.296 174.900 -0.116 0.000 0.988 113 G CA -0.648 44.422 45.100 -0.050 0.000 0.789 113 G HN 0.524 nan 8.290 nan 0.000 0.544 114 L N 1.638 122.753 121.223 -0.179 0.000 2.426 114 L HA 0.719 5.059 4.340 -0.000 0.000 0.271 114 L C 0.585 177.240 176.870 -0.359 0.000 1.169 114 L CA -0.303 54.313 54.840 -0.372 0.000 0.836 114 L CB 0.603 42.383 42.059 -0.465 0.000 1.112 114 L HN 0.729 nan 8.230 nan 0.000 0.465 115 K N 4.445 124.637 120.400 -0.345 0.000 2.443 115 K HA 0.333 4.653 4.320 -0.000 0.000 0.252 115 K C -1.761 174.757 176.600 -0.136 0.000 0.933 115 K CA -0.641 55.467 56.287 -0.298 0.000 0.792 115 K CB 1.210 33.576 32.500 -0.223 0.000 1.185 115 K HN 0.611 nan 8.250 nan 0.000 0.425 116 Y N 3.180 123.453 120.300 -0.044 0.000 2.308 116 Y HA 0.258 4.808 4.550 -0.000 0.000 0.329 116 Y C 0.071 175.967 175.900 -0.007 0.000 1.111 116 Y CA -0.865 57.251 58.100 0.026 0.000 1.179 116 Y CB 1.418 39.945 38.460 0.111 0.000 1.201 116 Y HN 0.419 nan 8.280 nan 0.000 0.483 117 K N 2.043 122.535 120.400 0.154 0.000 2.426 117 K HA 0.476 4.796 4.320 -0.000 0.000 0.251 117 K C -1.366 175.385 176.600 0.251 0.000 0.941 117 K CA -1.290 55.047 56.287 0.082 0.000 0.808 117 K CB 2.043 34.458 32.500 -0.142 0.000 1.265 117 K HN 0.296 nan 8.250 nan 0.000 0.432 118 K N 1.475 122.030 120.400 0.258 0.000 2.350 118 K HA 0.415 4.735 4.320 -0.000 0.000 0.279 118 K C 0.311 177.144 176.600 0.388 0.000 1.027 118 K CA 0.867 57.321 56.287 0.278 0.000 0.969 118 K CB 1.041 33.647 32.500 0.176 0.000 0.954 118 K HN 0.958 nan 8.250 nan 0.000 0.474 119 G N 0.508 109.486 108.800 0.297 0.000 2.373 119 G HA2 0.274 4.234 3.960 -0.000 0.000 0.634 119 G HA3 0.274 4.234 3.960 -0.000 0.000 0.634 119 G C -0.377 174.474 174.900 -0.081 0.000 1.267 119 G CA -0.408 44.753 45.100 0.101 0.000 1.008 119 G HN 0.954 nan 8.290 nan 0.000 0.497 120 G N -2.548 105.942 108.800 -0.517 0.000 2.356 120 G HA2 0.573 4.533 3.960 -0.000 0.000 0.288 120 G HA3 0.573 4.533 3.960 -0.000 0.000 0.288 120 G C -0.610 174.067 174.900 -0.371 0.000 1.302 120 G CA 0.610 45.336 45.100 -0.624 0.000 0.887 120 G HN 2.096 nan 8.290 nan 0.000 0.521 121 V N 0.456 120.225 119.914 -0.243 0.000 2.953 121 V HA 0.686 4.806 4.120 -0.000 0.000 0.304 121 V C 1.169 177.191 176.094 -0.120 0.000 1.073 121 V CA 0.443 62.646 62.300 -0.161 0.000 1.064 121 V CB 1.191 32.942 31.823 -0.121 0.000 1.047 121 V HN 2.160 nan 8.190 nan 0.000 0.478 122 A N 3.992 126.754 122.820 -0.098 0.000 2.425 122 A HA 0.446 4.766 4.320 -0.000 0.000 0.249 122 A C 0.599 178.117 177.584 -0.110 0.000 1.084 122 A CA 0.517 52.506 52.037 -0.079 0.000 0.781 122 A CB 0.241 19.210 19.000 -0.053 0.000 1.019 122 A HN 1.337 nan 8.150 nan 0.000 0.490 123 S N 1.314 116.952 115.700 -0.103 0.000 2.642 123 S HA 0.126 4.596 4.470 -0.000 0.000 0.308 123 S C 1.512 175.983 174.600 -0.215 0.000 1.255 123 S CA 0.401 58.502 58.200 -0.164 0.000 1.057 123 S CB 0.138 63.316 63.200 -0.037 0.000 0.785 123 S HN 1.262 nan 8.310 nan 0.000 0.500 124 G N 4.499 113.010 108.800 -0.481 0.000 2.744 124 G HA2 0.078 4.038 3.960 -0.000 0.000 0.211 124 G HA3 0.078 4.038 3.960 -0.000 0.000 0.211 124 G C 0.443 175.272 174.900 -0.118 0.000 1.143 124 G CA -0.264 44.564 45.100 -0.452 0.000 0.788 124 G HN 0.658 nan 8.290 nan 0.000 0.534 125 F N 0.000 119.908 119.950 -0.071 0.000 2.286 125 F HA 0.000 4.527 4.527 0.000 0.000 0.279 125 F CA 0.000 58.075 58.000 0.125 0.000 1.383 125 F CB 0.000 39.047 39.000 0.078 0.000 1.145 125 F HN 0.000 nan 8.300 nan 0.000 0.574