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 1yc6_1_C DATA FIRST_RESID 36 DATA SEQUENCE AAGQGKAIKA IAGYSISKWE ASSDAITAKA TNAMSITLPH ELSSEKNKEL DATA SEQUENCE KVGRVLLWLG LLPSVAGRIK ACVAEKQAQA EAAFQVALAV ADSSKEVVAA DATA SEQUENCE MYTDAFRGAT LGDLLNLQIY LYASEAVPAK AVVVHLEVEH VRPTFDDFFT DATA SEQUENCE PVYR 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 36 A HA 0.000 nan 4.320 nan 0.000 0.244 36 A C 0.000 177.574 177.584 -0.017 0.000 1.274 36 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 36 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 37 A N 0.075 122.885 122.820 -0.017 0.000 2.440 37 A HA 0.291 4.611 4.320 -0.000 0.000 0.298 37 A C 1.610 179.180 177.584 -0.023 0.000 0.963 37 A CA 1.330 53.355 52.037 -0.019 0.000 1.152 37 A CB -1.150 17.839 19.000 -0.018 0.000 0.779 37 A HN 2.474 nan 8.150 nan 0.000 0.422 38 G N 1.409 110.194 108.800 -0.025 0.000 2.564 38 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.216 38 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.216 38 G C 0.999 175.878 174.900 -0.036 0.000 1.124 38 G CA 1.099 46.181 45.100 -0.030 0.000 0.764 38 G HN 0.792 nan 8.290 nan 0.000 0.550 39 Q N -0.694 119.086 119.800 -0.034 0.000 2.356 39 Q HA 0.247 4.587 4.340 -0.000 0.000 0.205 39 Q C 2.240 178.218 176.000 -0.037 0.000 0.901 39 Q CA 0.683 56.463 55.803 -0.038 0.000 0.938 39 Q CB 0.693 29.410 28.738 -0.034 0.000 1.081 39 Q HN 0.324 nan 8.270 nan 0.000 0.517 40 G N -0.396 108.384 108.800 -0.032 0.000 2.939 40 G HA2 0.128 4.088 3.960 -0.000 0.000 0.216 40 G HA3 0.128 4.088 3.960 -0.000 0.000 0.216 40 G C 0.089 174.971 174.900 -0.030 0.000 1.125 40 G CA -0.240 44.842 45.100 -0.029 0.000 0.766 40 G HN 0.047 nan 8.290 nan 0.000 0.541 41 K N 0.380 120.761 120.400 -0.032 0.000 2.371 41 K HA 0.693 5.013 4.320 -0.000 0.000 0.251 41 K C -0.490 176.087 176.600 -0.038 0.000 0.934 41 K CA -0.728 55.540 56.287 -0.030 0.000 0.798 41 K CB 2.726 35.212 32.500 -0.024 0.000 1.204 41 K HN 0.081 nan 8.250 nan 0.000 0.427 42 A N 1.854 124.651 122.820 -0.038 0.000 2.272 42 A HA 0.419 4.739 4.320 -0.000 0.000 0.275 42 A C -0.322 177.240 177.584 -0.037 0.000 1.096 42 A CA -0.546 51.463 52.037 -0.046 0.000 0.822 42 A CB 0.201 19.173 19.000 -0.047 0.000 1.088 42 A HN 0.764 nan 8.150 nan 0.000 0.495 43 I N 0.225 120.771 120.570 -0.040 0.000 2.379 43 I HA 0.310 4.480 4.170 -0.000 0.000 0.290 43 I C 0.285 176.388 176.117 -0.023 0.000 1.063 43 I CA 0.002 61.283 61.300 -0.032 0.000 1.351 43 I CB 0.095 38.074 38.000 -0.035 0.000 1.410 43 I HN 0.569 nan 8.210 nan 0.000 0.505 44 K N 6.280 126.669 120.400 -0.019 0.000 2.144 44 K HA 0.686 5.006 4.320 -0.000 0.000 0.270 44 K C -0.154 176.438 176.600 -0.013 0.000 1.005 44 K CA -0.547 55.733 56.287 -0.011 0.000 0.932 44 K CB 0.979 33.476 32.500 -0.005 0.000 1.021 44 K HN 0.845 nan 8.250 nan 0.000 0.462 45 A N 4.098 126.917 122.820 -0.003 0.000 2.425 45 A HA 0.237 4.557 4.320 -0.000 0.000 0.242 45 A C 0.443 178.025 177.584 -0.004 0.000 1.077 45 A CA -0.516 51.518 52.037 -0.006 0.000 0.781 45 A CB -0.192 18.824 19.000 0.027 0.000 1.020 45 A HN 0.825 nan 8.150 nan 0.000 0.494 46 I N -0.644 119.899 120.570 -0.045 0.000 2.945 46 I HA 0.569 4.739 4.170 -0.000 0.000 0.292 46 I C 0.711 176.888 176.117 0.099 0.000 1.093 46 I CA -0.674 60.610 61.300 -0.027 0.000 1.336 46 I CB 0.823 38.739 38.000 -0.141 0.000 1.435 46 I HN 0.719 nan 8.210 nan 0.000 0.593 47 A N 3.665 126.548 122.820 0.106 0.000 2.566 47 A HA 0.375 4.695 4.320 -0.000 0.000 0.245 47 A C 1.348 179.073 177.584 0.235 0.000 1.056 47 A CA 0.665 52.785 52.037 0.139 0.000 0.757 47 A CB -1.025 18.031 19.000 0.094 0.000 0.979 47 A HN 1.805 nan 8.150 nan 0.000 0.508 48 G N 1.048 109.947 108.800 0.165 0.000 2.213 48 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.236 48 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.236 48 G C 0.018 174.918 174.900 -0.001 0.000 0.991 48 G CA 0.561 45.709 45.100 0.080 0.000 0.629 48 G HN 0.849 nan 8.290 nan 0.000 0.517 49 Y N 1.301 121.606 120.300 0.008 0.000 2.534 49 Y HA 0.717 5.266 4.550 -0.000 0.000 0.329 49 Y C 0.810 176.678 175.900 -0.054 0.000 1.154 49 Y CA -0.373 57.715 58.100 -0.019 0.000 1.192 49 Y CB 2.094 40.543 38.460 -0.018 0.000 1.275 49 Y HN 0.543 nan 8.280 nan 0.000 0.491 50 S N 0.244 115.955 115.700 0.018 0.000 2.685 50 S HA 0.790 5.260 4.470 -0.000 0.000 0.282 50 S C -1.385 173.105 174.600 -0.184 0.000 1.159 50 S CA -0.910 57.257 58.200 -0.054 0.000 0.833 50 S CB 1.536 64.714 63.200 -0.037 0.000 1.151 50 S HN 0.473 nan 8.310 nan 0.000 0.485 51 I N 1.733 122.249 120.570 -0.089 0.000 2.418 51 I HA 0.382 4.552 4.170 -0.000 0.000 0.287 51 I C -0.493 175.651 176.117 0.046 0.000 1.008 51 I CA -0.451 60.817 61.300 -0.052 0.000 1.104 51 I CB 2.068 40.075 38.000 0.013 0.000 1.264 51 I HN 0.570 nan 8.210 nan 0.000 0.438 52 S N 6.310 122.093 115.700 0.137 0.000 2.480 52 S HA 0.502 4.972 4.470 -0.000 0.000 0.286 52 S C -0.460 174.326 174.600 0.310 0.000 1.180 52 S CA -0.780 57.620 58.200 0.335 0.000 1.075 52 S CB 1.018 64.574 63.200 0.593 0.000 0.996 52 S HN 0.437 nan 8.310 nan 0.000 0.487 53 K N 2.021 122.608 120.400 0.312 0.000 2.371 53 K HA 0.680 5.000 4.320 -0.000 0.000 0.251 53 K C -1.142 175.681 176.600 0.372 0.000 0.934 53 K CA -0.822 55.586 56.287 0.202 0.000 0.798 53 K CB 2.042 34.646 32.500 0.173 0.000 1.204 53 K HN 0.755 nan 8.250 nan 0.000 0.427 54 W N 0.838 122.183 121.300 0.075 0.000 3.005 54 W HA 0.381 5.041 4.660 -0.000 0.000 0.343 54 W C -1.404 175.093 176.519 -0.037 0.000 1.243 54 W CA -0.794 56.568 57.345 0.029 0.000 1.186 54 W CB 0.509 29.976 29.460 0.012 0.000 1.453 54 W HN 0.645 nan 8.180 nan 0.000 0.575 55 E N 1.541 121.838 120.200 0.162 0.000 2.404 55 E HA 0.891 5.241 4.350 -0.000 0.000 0.264 55 E C -1.334 175.268 176.600 0.003 0.000 0.946 55 E CA -1.585 54.740 56.400 -0.124 0.000 0.806 55 E CB 2.245 31.735 29.700 -0.351 0.000 1.334 55 E HN 0.986 nan 8.360 nan 0.000 0.429 56 A N 0.652 123.392 122.820 -0.135 0.000 2.491 56 A HA 0.462 4.782 4.320 -0.000 0.000 0.293 56 A C -0.966 176.548 177.584 -0.117 0.000 1.047 56 A CA -0.663 51.335 52.037 -0.065 0.000 0.735 56 A CB 1.971 20.958 19.000 -0.022 0.000 1.281 56 A HN 0.384 nan 8.150 nan 0.000 0.398 57 S N 0.959 116.611 115.700 -0.080 0.000 2.584 57 S HA 0.590 5.060 4.470 -0.000 0.000 0.273 57 S C 0.902 175.467 174.600 -0.057 0.000 1.311 57 S CA 0.314 58.468 58.200 -0.076 0.000 1.034 57 S CB 0.428 63.597 63.200 -0.052 0.000 0.939 57 S HN 1.730 nan 8.310 nan 0.000 0.513 58 S N 3.441 119.111 115.700 -0.052 0.000 2.614 58 S HA 0.411 4.881 4.470 -0.000 0.000 0.265 58 S C -0.728 173.856 174.600 -0.026 0.000 1.303 58 S CA -0.669 57.510 58.200 -0.035 0.000 1.000 58 S CB 0.491 63.676 63.200 -0.026 0.000 0.935 58 S HN 0.701 nan 8.310 nan 0.000 0.551 59 D N 0.631 121.018 120.400 -0.021 0.000 2.269 59 D HA 0.536 5.176 4.640 -0.000 0.000 0.244 59 D C 0.249 176.541 176.300 -0.014 0.000 0.992 59 D CA -0.292 53.698 54.000 -0.017 0.000 0.894 59 D CB 1.698 42.489 40.800 -0.015 0.000 1.248 59 D HN 0.878 nan 8.370 nan 0.000 0.468 60 A N 1.433 124.245 122.820 -0.014 0.000 2.613 60 A HA 0.170 4.490 4.320 -0.000 0.000 0.230 60 A C 0.145 177.719 177.584 -0.018 0.000 1.051 60 A CA 0.453 52.481 52.037 -0.016 0.000 0.754 60 A CB 0.038 19.030 19.000 -0.014 0.000 0.979 60 A HN 0.632 nan 8.150 nan 0.000 0.510 61 I N 1.520 122.074 120.570 -0.027 0.000 2.571 61 I HA 0.434 4.604 4.170 -0.000 0.000 0.289 61 I C 0.258 176.341 176.117 -0.056 0.000 1.115 61 I CA -0.335 60.943 61.300 -0.037 0.000 1.045 61 I CB 2.038 40.012 38.000 -0.042 0.000 1.238 61 I HN 0.878 nan 8.210 nan 0.000 0.424 62 T N 4.151 118.673 114.554 -0.053 0.000 2.904 62 T HA 0.657 5.007 4.350 -0.000 0.000 0.290 62 T C 0.615 175.257 174.700 -0.097 0.000 1.018 62 T CA -0.342 61.723 62.100 -0.058 0.000 1.075 62 T CB 1.396 70.244 68.868 -0.034 0.000 0.986 62 T HN 0.861 nan 8.240 nan 0.000 0.523 63 A N 2.877 125.642 122.820 -0.092 0.000 2.603 63 A HA 0.238 4.557 4.320 -0.000 0.000 0.235 63 A C 1.336 178.841 177.584 -0.132 0.000 1.035 63 A CA 0.017 51.982 52.037 -0.120 0.000 0.755 63 A CB -0.482 18.477 19.000 -0.067 0.000 0.954 63 A HN 0.997 nan 8.150 nan 0.000 0.511 64 K N -1.559 118.703 120.400 -0.230 0.000 3.495 64 K HA -0.258 4.062 4.320 -0.000 0.000 0.315 64 K C 0.570 177.129 176.600 -0.068 0.000 1.301 64 K CA 1.569 57.782 56.287 -0.124 0.000 0.985 64 K CB -2.801 29.725 32.500 0.043 0.000 1.244 64 K HN 1.617 nan 8.250 nan 0.000 0.433 65 A N 0.844 123.580 122.820 -0.140 0.000 2.296 65 A HA 0.539 4.859 4.320 -0.000 0.000 0.264 65 A C 0.244 177.848 177.584 0.032 0.000 1.097 65 A CA 0.429 52.452 52.037 -0.022 0.000 0.811 65 A CB 0.521 19.505 19.000 -0.027 0.000 1.072 65 A HN 0.160 nan 8.150 nan 0.000 0.495 66 T N 2.355 116.995 114.554 0.143 0.000 3.038 66 T HA 0.269 4.619 4.350 -0.000 0.000 0.344 66 T C -0.601 174.233 174.700 0.223 0.000 1.054 66 T CA -0.596 61.660 62.100 0.261 0.000 1.092 66 T CB 0.056 69.154 68.868 0.383 0.000 1.031 66 T HN 0.652 nan 8.240 nan 0.000 0.482 67 N N 1.851 120.645 118.700 0.158 0.000 2.326 67 N HA 0.573 5.313 4.740 -0.000 0.000 0.239 67 N C -0.013 175.555 175.510 0.095 0.000 1.301 67 N CA -0.521 52.588 53.050 0.099 0.000 0.909 67 N CB 0.462 38.977 38.487 0.046 0.000 1.156 67 N HN 0.730 nan 8.380 nan 0.000 0.462 68 A N 1.011 123.825 122.820 -0.009 0.000 3.127 68 A HA 0.277 4.597 4.320 -0.000 0.000 0.319 68 A C 0.156 177.611 177.584 -0.215 0.000 1.104 68 A CA -0.718 51.195 52.037 -0.207 0.000 0.802 68 A CB -0.309 18.572 19.000 -0.198 0.000 1.193 68 A HN 0.620 nan 8.150 nan 0.000 0.479 69 M N 0.500 119.995 119.600 -0.176 0.000 2.198 69 M HA 0.597 5.077 4.480 -0.000 0.000 0.315 69 M C 0.159 176.356 176.300 -0.171 0.000 1.134 69 M CA 0.088 55.309 55.300 -0.132 0.000 1.171 69 M CB 0.403 32.950 32.600 -0.088 0.000 1.413 69 M HN 0.537 nan 8.290 nan 0.000 0.467 70 S N 0.573 116.204 115.700 -0.115 0.000 2.607 70 S HA 0.721 5.191 4.470 -0.000 0.000 0.303 70 S C -0.452 174.115 174.600 -0.056 0.000 1.086 70 S CA -0.992 57.143 58.200 -0.107 0.000 0.995 70 S CB 1.369 64.515 63.200 -0.090 0.000 1.084 70 S HN 0.552 nan 8.310 nan 0.000 0.507 71 I N 2.110 122.653 120.570 -0.045 0.000 2.556 71 I HA 0.247 4.417 4.170 -0.000 0.000 0.284 71 I C 0.356 176.482 176.117 0.015 0.000 1.114 71 I CA 0.730 62.053 61.300 0.038 0.000 1.418 71 I CB 0.571 38.591 38.000 0.033 0.000 1.394 71 I HN 0.700 nan 8.210 nan 0.000 0.552 72 T N 7.251 121.823 114.554 0.031 0.000 2.864 72 T HA 0.480 4.830 4.350 -0.000 0.000 0.299 72 T C -0.163 174.312 174.700 -0.375 0.000 1.011 72 T CA -0.641 61.383 62.100 -0.127 0.000 0.975 72 T CB 0.558 69.356 68.868 -0.118 0.000 0.962 72 T HN 0.081 nan 8.240 nan 0.000 0.448 73 L N 4.740 125.722 121.223 -0.401 0.000 2.483 73 L HA 0.301 4.640 4.340 -0.000 0.000 0.276 73 L C -1.923 174.546 176.870 -0.670 0.000 1.213 73 L CA -1.297 53.143 54.840 -0.668 0.000 0.843 73 L CB -0.486 41.332 42.059 -0.403 0.000 1.107 73 L HN 0.376 nan 8.230 nan 0.000 0.487 74 P HA 0.048 nan 4.420 nan 0.000 0.275 74 P C 0.639 177.795 177.300 -0.240 0.000 1.228 74 P CA -0.247 62.583 63.100 -0.452 0.000 0.786 74 P CB 0.432 31.913 31.700 -0.364 0.000 0.927 75 H N 2.723 121.676 119.070 -0.195 0.000 2.292 75 H HA -0.232 4.324 4.556 -0.000 0.000 0.292 75 H C 0.973 176.232 175.328 -0.115 0.000 1.100 75 H CA 2.414 58.381 56.048 -0.136 0.000 1.238 75 H CB -0.068 29.637 29.762 -0.094 0.000 1.355 75 H HN 0.449 nan 8.280 nan 0.000 0.484 76 E N 0.364 120.622 120.200 0.097 0.000 2.273 76 E HA -0.114 4.236 4.350 -0.000 0.000 0.198 76 E C 2.200 178.770 176.600 -0.050 0.000 1.002 76 E CA 0.820 57.252 56.400 0.055 0.000 0.828 76 E CB -0.210 29.517 29.700 0.046 0.000 0.747 76 E HN 0.502 nan 8.360 nan 0.000 0.491 77 L N -0.193 120.953 121.223 -0.128 0.000 2.640 77 L HA 0.168 4.508 4.340 -0.000 0.000 0.230 77 L C 1.308 178.056 176.870 -0.203 0.000 1.123 77 L CA 0.018 54.752 54.840 -0.177 0.000 0.900 77 L CB 0.311 42.238 42.059 -0.219 0.000 1.146 77 L HN -0.014 nan 8.230 nan 0.000 0.484 78 S N -0.374 115.183 115.700 -0.239 0.000 2.522 78 S HA -0.028 4.442 4.470 -0.000 0.000 0.227 78 S C 1.179 175.660 174.600 -0.199 0.000 0.986 78 S CA 0.258 58.306 58.200 -0.254 0.000 0.929 78 S CB -0.142 62.839 63.200 -0.364 0.000 0.769 78 S HN 0.573 nan 8.310 nan 0.000 0.529 79 S N 1.374 116.976 115.700 -0.163 0.000 2.576 79 S HA 0.174 4.644 4.470 -0.000 0.000 0.272 79 S C 0.881 175.420 174.600 -0.101 0.000 1.352 79 S CA -0.410 57.721 58.200 -0.115 0.000 1.021 79 S CB 0.668 63.820 63.200 -0.081 0.000 0.887 79 S HN 0.087 nan 8.310 nan 0.000 0.542 80 E N 0.974 121.127 120.200 -0.079 0.000 2.106 80 E HA -0.053 4.297 4.350 -0.000 0.000 0.192 80 E C 1.873 178.433 176.600 -0.066 0.000 0.984 80 E CA 1.247 57.606 56.400 -0.069 0.000 0.806 80 E CB -0.281 29.387 29.700 -0.053 0.000 0.750 80 E HN 0.758 nan 8.360 nan 0.000 0.458 81 K N 0.636 120.998 120.400 -0.063 0.000 2.063 81 K HA -0.122 4.198 4.320 -0.000 0.000 0.208 81 K C 1.508 178.060 176.600 -0.081 0.000 1.048 81 K CA 1.627 57.877 56.287 -0.063 0.000 0.928 81 K CB -0.147 32.319 32.500 -0.056 0.000 0.713 81 K HN 0.067 nan 8.250 nan 0.000 0.442 82 N N 0.429 119.071 118.700 -0.097 0.000 2.207 82 N HA -0.056 4.684 4.740 -0.000 0.000 0.182 82 N C 1.052 176.483 175.510 -0.132 0.000 1.020 82 N CA 0.875 53.849 53.050 -0.128 0.000 0.858 82 N CB -0.094 38.305 38.487 -0.146 0.000 0.991 82 N HN 0.202 nan 8.380 nan 0.000 0.427 83 K N 1.025 121.354 120.400 -0.117 0.000 2.589 83 K HA -0.092 4.228 4.320 -0.000 0.000 0.195 83 K C 0.440 176.993 176.600 -0.077 0.000 1.042 83 K CA 0.764 56.989 56.287 -0.104 0.000 0.940 83 K CB 0.000 32.444 32.500 -0.095 0.000 0.776 83 K HN 0.380 nan 8.250 nan 0.000 0.487 84 E N 0.037 120.192 120.200 -0.074 0.000 2.583 84 E HA 0.118 4.468 4.350 -0.000 0.000 0.213 84 E C -0.516 176.056 176.600 -0.046 0.000 0.989 84 E CA -0.220 56.150 56.400 -0.050 0.000 0.991 84 E CB 0.523 30.197 29.700 -0.044 0.000 1.040 84 E HN 0.146 nan 8.360 nan 0.000 0.481 85 L N 2.393 123.573 121.223 -0.072 0.000 2.410 85 L HA 0.121 4.461 4.340 -0.000 0.000 0.273 85 L C 0.509 177.381 176.870 0.003 0.000 1.152 85 L CA 0.113 54.914 54.840 -0.064 0.000 0.855 85 L CB 0.382 42.363 42.059 -0.129 0.000 1.129 85 L HN -0.137 nan 8.230 nan 0.000 0.463 86 K N 2.473 122.895 120.400 0.037 0.000 2.350 86 K HA 0.260 4.580 4.320 -0.000 0.000 0.279 86 K C -0.482 176.274 176.600 0.259 0.000 1.027 86 K CA -0.458 55.904 56.287 0.125 0.000 0.969 86 K CB 1.326 33.906 32.500 0.133 0.000 0.954 86 K HN 0.285 nan 8.250 nan 0.000 0.474 87 V N 2.114 122.179 119.914 0.252 0.000 2.785 87 V HA 0.199 4.319 4.120 -0.000 0.000 0.300 87 V C 1.066 177.326 176.094 0.276 0.000 1.062 87 V CA 0.105 62.584 62.300 0.298 0.000 1.029 87 V CB 1.533 33.496 31.823 0.233 0.000 1.024 87 V HN 1.079 nan 8.190 nan 0.000 0.477 88 G N 3.630 112.556 108.800 0.209 0.000 2.583 88 G HA2 0.278 4.238 3.960 -0.000 0.000 0.214 88 G HA3 0.278 4.238 3.960 -0.000 0.000 0.214 88 G C 0.206 175.141 174.900 0.060 0.000 2.072 88 G CA -0.411 44.696 45.100 0.012 0.000 0.745 88 G HN 0.532 nan 8.290 nan 0.000 0.762 89 R N -0.981 119.546 120.500 0.044 0.000 2.720 89 R HA 0.678 5.018 4.340 -0.000 0.000 0.272 89 R C -1.433 174.965 176.300 0.163 0.000 0.991 89 R CA -0.481 55.675 56.100 0.093 0.000 1.010 89 R CB 2.459 32.779 30.300 0.034 0.000 1.141 89 R HN 0.170 nan 8.270 nan 0.000 0.494 90 V N 2.852 122.915 119.914 0.248 0.000 2.638 90 V HA 0.380 4.500 4.120 -0.000 0.000 0.306 90 V C -1.216 175.060 176.094 0.303 0.000 1.052 90 V CA -0.850 61.611 62.300 0.268 0.000 0.885 90 V CB 1.932 33.965 31.823 0.350 0.000 0.999 90 V HN 0.467 nan 8.190 nan 0.000 0.424 91 L N 5.385 126.730 121.223 0.202 0.000 2.346 91 L HA 0.794 5.134 4.340 -0.000 0.000 0.274 91 L C -1.120 175.884 176.870 0.223 0.000 1.007 91 L CA -0.297 54.671 54.840 0.213 0.000 0.818 91 L CB 1.674 43.834 42.059 0.168 0.000 1.284 91 L HN 0.687 nan 8.230 nan 0.000 0.424 92 L N 5.686 127.072 121.223 0.271 0.000 2.409 92 L HA 0.675 5.015 4.340 -0.000 0.000 0.272 92 L C -1.702 175.350 176.870 0.302 0.000 0.980 92 L CA -0.305 54.663 54.840 0.213 0.000 0.826 92 L CB 1.240 43.437 42.059 0.230 0.000 1.268 92 L HN 0.854 nan 8.230 nan 0.000 0.407 93 W N 4.479 125.830 121.300 0.085 0.000 3.062 93 W HA 0.648 5.308 4.660 -0.000 0.000 0.336 93 W C -2.445 174.162 176.519 0.147 0.000 1.224 93 W CA -1.181 56.216 57.345 0.087 0.000 1.159 93 W CB 1.098 30.579 29.460 0.036 0.000 1.454 93 W HN 0.301 nan 8.180 nan 0.000 0.569 94 L N 1.818 123.238 121.223 0.329 0.000 2.342 94 L HA 0.805 5.145 4.340 -0.000 0.000 0.271 94 L C 0.450 177.485 176.870 0.275 0.000 1.008 94 L CA -0.909 54.033 54.840 0.171 0.000 0.818 94 L CB 2.021 44.169 42.059 0.149 0.000 1.296 94 L HN 0.685 nan 8.230 nan 0.000 0.427 95 G N 3.348 112.244 108.800 0.161 0.000 2.605 95 G HA2 0.663 4.623 3.960 -0.000 0.000 0.304 95 G HA3 0.663 4.623 3.960 -0.000 0.000 0.304 95 G C -0.783 174.189 174.900 0.119 0.000 1.333 95 G CA -0.351 44.878 45.100 0.215 0.000 0.973 95 G HN 0.338 nan 8.290 nan 0.000 0.507 96 L N 2.060 123.353 121.223 0.117 0.000 2.322 96 L HA 0.538 4.878 4.340 -0.000 0.000 0.269 96 L C -0.132 176.778 176.870 0.066 0.000 1.012 96 L CA -1.359 53.526 54.840 0.075 0.000 0.815 96 L CB 1.603 43.705 42.059 0.071 0.000 1.295 96 L HN 0.095 nan 8.230 nan 0.000 0.438 97 L N 1.864 123.115 121.223 0.046 0.000 2.397 97 L HA 0.177 4.517 4.340 -0.000 0.000 0.271 97 L C -1.271 175.622 176.870 0.039 0.000 1.148 97 L CA -1.269 53.595 54.840 0.040 0.000 0.825 97 L CB 0.443 42.518 42.059 0.027 0.000 1.117 97 L HN 0.349 nan 8.230 nan 0.000 0.456 98 P HA -0.171 nan 4.420 nan 0.000 0.216 98 P C 1.675 178.991 177.300 0.027 0.000 1.150 98 P CA 1.575 64.695 63.100 0.033 0.000 0.843 98 P CB 0.288 32.005 31.700 0.029 0.000 0.787 99 S N -1.069 114.644 115.700 0.022 0.000 2.368 99 S HA -0.087 4.383 4.470 -0.000 0.000 0.225 99 S C 1.068 175.677 174.600 0.016 0.000 1.030 99 S CA 0.477 58.687 58.200 0.017 0.000 0.999 99 S CB -1.764 61.444 63.200 0.014 0.000 0.844 99 S HN -0.075 nan 8.310 nan 0.000 0.459 100 V N 3.323 123.248 119.914 0.018 0.000 2.725 100 V HA 0.197 4.317 4.120 -0.000 0.000 0.283 100 V C 0.884 176.988 176.094 0.016 0.000 0.977 100 V CA 0.344 62.653 62.300 0.015 0.000 1.184 100 V CB -1.947 29.889 31.823 0.021 0.000 0.863 100 V HN 0.689 nan 8.190 nan 0.000 0.459 101 A N 4.768 127.593 122.820 0.009 0.000 2.269 101 A HA 0.958 5.278 4.320 -0.000 0.000 0.319 101 A C 0.772 178.360 177.584 0.006 0.000 1.110 101 A CA 0.292 52.334 52.037 0.010 0.000 0.847 101 A CB 1.083 20.087 19.000 0.006 0.000 1.161 101 A HN 2.113 nan 8.150 nan 0.000 0.497 102 G N -0.302 108.505 108.800 0.011 0.000 2.526 102 G HA2 0.076 4.036 3.960 -0.000 0.000 0.250 102 G HA3 0.076 4.036 3.960 -0.000 0.000 0.250 102 G C -0.347 174.571 174.900 0.030 0.000 1.289 102 G CA -0.049 45.058 45.100 0.012 0.000 0.947 102 G HN 1.074 nan 8.290 nan 0.000 0.517 103 R N -0.290 120.238 120.500 0.046 0.000 2.480 103 R HA 0.642 4.982 4.340 -0.000 0.000 0.306 103 R C -0.427 175.942 176.300 0.115 0.000 0.958 103 R CA -0.931 55.220 56.100 0.084 0.000 0.861 103 R CB 0.688 31.053 30.300 0.108 0.000 1.171 103 R HN 0.493 nan 8.270 nan 0.000 0.445 104 I N 3.608 124.248 120.570 0.117 0.000 2.493 104 I HA 0.449 4.619 4.170 -0.000 0.000 0.298 104 I C -0.280 175.953 176.117 0.193 0.000 0.998 104 I CA -0.752 60.636 61.300 0.146 0.000 1.137 104 I CB 1.646 39.710 38.000 0.107 0.000 1.310 104 I HN 0.593 nan 8.210 nan 0.000 0.445 105 K N 3.675 124.234 120.400 0.266 0.000 2.469 105 K HA 0.910 5.230 4.320 -0.000 0.000 0.254 105 K C -1.182 175.707 176.600 0.481 0.000 0.939 105 K CA -0.731 55.730 56.287 0.290 0.000 0.812 105 K CB 3.254 35.804 32.500 0.084 0.000 1.301 105 K HN 0.782 nan 8.250 nan 0.000 0.433 106 A N 0.774 123.891 122.820 0.495 0.000 2.594 106 A HA 0.874 5.194 4.320 -0.000 0.000 0.291 106 A C -1.283 176.457 177.584 0.260 0.000 1.105 106 A CA -0.696 51.577 52.037 0.394 0.000 0.694 106 A CB 1.050 20.190 19.000 0.232 0.000 1.291 106 A HN 1.058 nan 8.150 nan 0.000 0.410 107 C N -1.341 118.022 119.300 0.105 0.000 3.231 107 C HA 0.767 5.227 4.460 -0.000 0.000 0.343 107 C C -1.513 173.527 174.990 0.083 0.000 1.349 107 C CA -0.654 58.433 59.018 0.116 0.000 1.209 107 C CB 0.586 28.291 27.740 -0.058 0.000 1.475 107 C HN 1.110 nan 8.230 nan 0.000 0.460 108 V N 1.789 121.751 119.914 0.081 0.000 2.448 108 V HA 0.906 5.026 4.120 -0.000 0.000 0.295 108 V C 0.503 176.613 176.094 0.026 0.000 1.025 108 V CA 0.793 63.049 62.300 -0.075 0.000 0.859 108 V CB 0.976 32.592 31.823 -0.346 0.000 0.988 108 V HN 1.714 nan 8.190 nan 0.000 0.431 109 A N 3.890 126.781 122.820 0.118 0.000 2.599 109 A HA 0.759 5.079 4.320 -0.000 0.000 0.290 109 A C -0.708 176.985 177.584 0.181 0.000 1.101 109 A CA -0.828 51.305 52.037 0.159 0.000 0.674 109 A CB 1.166 20.212 19.000 0.076 0.000 1.277 109 A HN 0.697 nan 8.150 nan 0.000 0.419 110 E N 0.876 121.160 120.200 0.140 0.000 2.408 110 E HA 0.191 4.541 4.350 -0.000 0.000 0.259 110 E C -0.666 176.028 176.600 0.157 0.000 1.110 110 E CA -0.352 56.116 56.400 0.113 0.000 0.929 110 E CB 0.421 30.170 29.700 0.082 0.000 0.971 110 E HN 0.434 nan 8.360 nan 0.000 0.438 111 K N 1.912 122.390 120.400 0.130 0.000 2.504 111 K HA -0.129 4.191 4.320 -0.000 0.000 0.278 111 K C -0.137 176.544 176.600 0.136 0.000 1.025 111 K CA 0.677 57.064 56.287 0.167 0.000 1.093 111 K CB 0.191 32.742 32.500 0.086 0.000 0.873 111 K HN 0.261 nan 8.250 nan 0.000 0.483 112 Q N 1.544 121.449 119.800 0.175 0.000 2.266 112 Q HA 0.383 4.723 4.340 -0.000 0.000 0.261 112 Q C 0.375 176.404 176.000 0.048 0.000 0.985 112 Q CA -0.036 55.784 55.803 0.029 0.000 0.873 112 Q CB 1.833 30.464 28.738 -0.179 0.000 1.306 112 Q HN 0.655 nan 8.270 nan 0.000 0.447 113 A N 2.692 125.523 122.820 0.019 0.000 1.898 113 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 113 A C 0.415 178.016 177.584 0.029 0.000 1.181 113 A CA 1.229 53.281 52.037 0.026 0.000 0.620 113 A CB 0.050 19.059 19.000 0.014 0.000 0.819 113 A HN 0.570 nan 8.150 nan 0.000 0.442 114 Q N -1.806 117.997 119.800 0.006 0.000 2.339 114 Q HA 0.687 5.027 4.340 -0.000 0.000 0.268 114 Q C 0.580 176.569 176.000 -0.019 0.000 1.027 114 Q CA 0.299 56.109 55.803 0.013 0.000 0.759 114 Q CB 1.463 30.205 28.738 0.008 0.000 1.244 114 Q HN 0.303 nan 8.270 nan 0.000 0.464 115 A N 3.830 126.680 122.820 0.050 0.000 1.869 115 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 115 A C 1.563 179.150 177.584 0.005 0.000 1.203 115 A CA 1.975 54.046 52.037 0.056 0.000 0.638 115 A CB -0.514 18.649 19.000 0.272 0.000 0.831 115 A HN 0.867 nan 8.150 nan 0.000 0.450 116 E N -0.584 119.684 120.200 0.113 0.000 2.136 116 E HA -0.318 4.032 4.350 -0.000 0.000 0.208 116 E C 2.258 178.931 176.600 0.123 0.000 1.035 116 E CA 1.628 58.114 56.400 0.144 0.000 0.838 116 E CB -0.629 29.119 29.700 0.079 0.000 0.748 116 E HN 0.649 nan 8.360 nan 0.000 0.459 117 A N 1.097 123.922 122.820 0.009 0.000 2.131 117 A HA -0.074 4.246 4.320 -0.000 0.000 0.220 117 A C 2.384 179.915 177.584 -0.089 0.000 1.158 117 A CA 1.718 53.740 52.037 -0.026 0.000 0.665 117 A CB -0.450 18.522 19.000 -0.046 0.000 0.795 117 A HN 0.301 nan 8.150 nan 0.000 0.460 118 A N -0.408 122.252 122.820 -0.266 0.000 1.892 118 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 118 A C 1.789 179.202 177.584 -0.285 0.000 1.188 118 A CA 1.655 53.413 52.037 -0.466 0.000 0.631 118 A CB -0.895 17.454 19.000 -1.085 0.000 0.822 118 A HN 0.533 nan 8.150 nan 0.000 0.447 119 F N 0.093 119.982 119.950 -0.102 0.000 2.494 119 F HA -0.128 4.399 4.527 -0.000 0.000 0.298 119 F C 2.507 178.282 175.800 -0.042 0.000 1.106 119 F CA 1.428 59.401 58.000 -0.045 0.000 1.452 119 F CB -0.234 38.727 39.000 -0.065 0.000 1.085 119 F HN 0.346 nan 8.300 nan 0.000 0.569 120 Q N -0.516 119.335 119.800 0.086 0.000 2.402 120 Q HA 0.019 4.359 4.340 -0.000 0.000 0.206 120 Q C 1.900 177.910 176.000 0.016 0.000 0.919 120 Q CA 1.076 56.906 55.803 0.044 0.000 0.923 120 Q CB 0.403 29.154 28.738 0.022 0.000 1.048 120 Q HN 0.496 nan 8.270 nan 0.000 0.515 121 V N -4.425 115.486 119.914 -0.004 0.000 3.604 121 V HA 0.442 4.562 4.120 -0.000 0.000 0.277 121 V C 0.779 176.877 176.094 0.006 0.000 1.399 121 V CA -0.133 62.163 62.300 -0.006 0.000 1.034 121 V CB 0.013 31.825 31.823 -0.019 0.000 0.824 121 V HN 0.049 nan 8.190 nan 0.000 0.439 122 A N 1.074 123.898 122.820 0.006 0.000 2.540 122 A HA 0.463 4.783 4.320 -0.000 0.000 0.239 122 A C 0.846 178.487 177.584 0.094 0.000 1.061 122 A CA 0.073 52.151 52.037 0.070 0.000 0.758 122 A CB -0.017 19.012 19.000 0.047 0.000 0.991 122 A HN 0.545 nan 8.150 nan 0.000 0.502 123 L N 0.954 122.265 121.223 0.147 0.000 2.627 123 L HA 0.305 4.645 4.340 -0.000 0.000 0.233 123 L C 0.879 177.723 176.870 -0.044 0.000 1.144 123 L CA 0.798 55.670 54.840 0.053 0.000 0.892 123 L CB -0.870 41.208 42.059 0.031 0.000 1.039 123 L HN 0.850 nan 8.230 nan 0.000 0.442 124 A N -0.589 122.209 122.820 -0.036 0.000 2.590 124 A HA 0.636 4.956 4.320 -0.000 0.000 0.296 124 A C -1.367 176.187 177.584 -0.049 0.000 1.050 124 A CA -0.437 51.469 52.037 -0.217 0.000 0.697 124 A CB 1.352 19.919 19.000 -0.722 0.000 1.277 124 A HN -0.203 nan 8.150 nan 0.000 0.411 125 V N 0.921 120.836 119.914 0.002 0.000 2.686 125 V HA 0.721 4.841 4.120 -0.000 0.000 0.306 125 V C 0.454 176.619 176.094 0.118 0.000 1.065 125 V CA -0.203 62.172 62.300 0.126 0.000 0.894 125 V CB 1.752 33.701 31.823 0.209 0.000 1.004 125 V HN 1.822 nan 8.190 nan 0.000 0.424 126 A N 2.865 125.786 122.820 0.167 0.000 2.362 126 A HA 0.628 4.948 4.320 -0.000 0.000 0.276 126 A C -0.366 177.320 177.584 0.169 0.000 1.153 126 A CA 0.017 52.148 52.037 0.156 0.000 0.813 126 A CB 0.234 19.344 19.000 0.184 0.000 1.081 126 A HN 0.798 nan 8.150 nan 0.000 0.507 127 D N 2.049 122.524 120.400 0.126 0.000 2.620 127 D HA 0.229 4.869 4.640 -0.000 0.000 0.252 127 D C 1.171 177.527 176.300 0.093 0.000 1.207 127 D CA 0.218 54.284 54.000 0.110 0.000 0.884 127 D CB 1.622 42.469 40.800 0.078 0.000 1.262 127 D HN 0.412 nan 8.370 nan 0.000 0.552 128 S N 1.840 117.600 115.700 0.099 0.000 2.465 128 S HA -0.191 4.279 4.470 -0.000 0.000 0.241 128 S C 1.620 176.258 174.600 0.063 0.000 1.000 128 S CA 1.381 59.633 58.200 0.085 0.000 0.964 128 S CB -0.274 62.977 63.200 0.086 0.000 0.763 128 S HN 0.381 nan 8.310 nan 0.000 0.512 129 S N 0.465 116.198 115.700 0.055 0.000 2.527 129 S HA 0.213 4.683 4.470 -0.000 0.000 0.222 129 S C 0.703 175.321 174.600 0.030 0.000 0.985 129 S CA -0.422 57.801 58.200 0.039 0.000 0.921 129 S CB -0.136 63.083 63.200 0.032 0.000 0.772 129 S HN 0.297 nan 8.310 nan 0.000 0.529 130 K N 1.398 121.818 120.400 0.034 0.000 2.127 130 K HA 0.348 4.668 4.320 -0.000 0.000 0.240 130 K C 1.011 177.623 176.600 0.020 0.000 1.024 130 K CA -0.610 55.692 56.287 0.024 0.000 0.918 130 K CB 0.344 32.858 32.500 0.024 0.000 1.108 130 K HN 0.022 nan 8.250 nan 0.000 0.485 131 E N 0.409 120.615 120.200 0.010 0.000 2.051 131 E HA -0.059 4.291 4.350 -0.000 0.000 0.192 131 E C 0.202 176.803 176.600 0.002 0.000 0.991 131 E CA 1.010 57.412 56.400 0.004 0.000 0.799 131 E CB 0.144 29.841 29.700 -0.005 0.000 0.748 131 E HN 0.203 nan 8.360 nan 0.000 0.449 132 V N 2.083 121.998 119.914 0.002 0.000 2.328 132 V HA 0.125 4.245 4.120 -0.000 0.000 0.278 132 V C 0.204 176.315 176.094 0.028 0.000 1.021 132 V CA -0.399 61.901 62.300 -0.000 0.000 0.838 132 V CB 1.713 33.526 31.823 -0.017 0.000 0.999 132 V HN -0.172 nan 8.190 nan 0.000 0.447 133 V N 5.063 125.009 119.914 0.053 0.000 2.096 133 V HA 0.704 4.824 4.120 -0.000 0.000 0.259 133 V C 0.588 176.769 176.094 0.145 0.000 1.420 133 V CA 0.305 62.665 62.300 0.100 0.000 1.336 133 V CB -0.251 31.647 31.823 0.126 0.000 1.394 133 V HN 0.993 nan 8.190 nan 0.000 0.494 134 A N 2.586 125.472 122.820 0.109 0.000 2.609 134 A HA 0.968 5.288 4.320 -0.000 0.000 0.291 134 A C -0.803 176.820 177.584 0.066 0.000 1.096 134 A CA -0.207 51.913 52.037 0.138 0.000 0.684 134 A CB 1.837 20.901 19.000 0.108 0.000 1.282 134 A HN 1.007 nan 8.150 nan 0.000 0.412 135 A N 0.636 123.495 122.820 0.064 0.000 2.357 135 A HA 0.678 4.998 4.320 -0.000 0.000 0.295 135 A C -0.763 176.717 177.584 -0.174 0.000 1.121 135 A CA -0.337 51.638 52.037 -0.104 0.000 0.742 135 A CB 0.814 19.774 19.000 -0.066 0.000 1.181 135 A HN 1.570 nan 8.150 nan 0.000 0.454 136 M N 3.386 122.827 119.600 -0.264 0.000 2.047 136 M HA 0.534 5.014 4.480 -0.000 0.000 0.342 136 M C -1.995 174.128 176.300 -0.294 0.000 1.058 136 M CA -0.523 54.680 55.300 -0.162 0.000 0.991 136 M CB -0.078 32.473 32.600 -0.081 0.000 1.474 136 M HN 0.491 nan 8.290 nan 0.000 0.419 137 Y N 4.208 124.535 120.300 0.044 0.000 2.600 137 Y HA 0.263 4.813 4.550 -0.000 0.000 0.351 137 Y C 1.550 177.429 175.900 -0.036 0.000 1.042 137 Y CA -0.099 57.990 58.100 -0.019 0.000 1.333 137 Y CB 0.199 38.666 38.460 0.011 0.000 1.172 137 Y HN 0.724 nan 8.280 nan 0.000 0.517 138 T N 0.765 115.319 114.554 0.000 0.000 2.812 138 T HA -0.125 4.225 4.350 -0.000 0.000 0.264 138 T C 0.838 175.529 174.700 -0.016 0.000 1.042 138 T CA 1.775 63.868 62.100 -0.011 0.000 1.140 138 T CB 0.021 68.865 68.868 -0.040 0.000 0.870 138 T HN 0.650 nan 8.240 nan 0.000 0.445 139 D N -0.639 119.733 120.400 -0.048 0.000 2.510 139 D HA 0.323 4.963 4.640 -0.000 0.000 0.234 139 D C 1.963 178.174 176.300 -0.148 0.000 1.178 139 D CA 0.279 54.241 54.000 -0.064 0.000 0.816 139 D CB 0.219 40.987 40.800 -0.053 0.000 1.143 139 D HN 0.271 nan 8.370 nan 0.000 0.526 140 A N 0.820 123.469 122.820 -0.286 0.000 1.958 140 A HA -0.185 4.135 4.320 -0.000 0.000 0.221 140 A C 1.334 178.417 177.584 -0.835 0.000 1.178 140 A CA 1.455 53.096 52.037 -0.659 0.000 0.642 140 A CB -0.686 17.693 19.000 -1.035 0.000 0.816 140 A HN 0.253 nan 8.150 nan 0.000 0.453 141 F N -1.835 118.142 119.950 0.046 0.000 2.772 141 F HA 0.304 4.831 4.527 -0.000 0.000 0.316 141 F C 0.687 176.515 175.800 0.046 0.000 1.114 141 F CA -0.694 57.322 58.000 0.027 0.000 1.191 141 F CB 0.295 39.298 39.000 0.005 0.000 1.065 141 F HN -0.012 nan 8.300 nan 0.000 0.534 142 R N 1.265 121.833 120.500 0.113 0.000 2.484 142 R HA 0.383 4.723 4.340 -0.000 0.000 0.293 142 R C 1.190 177.550 176.300 0.100 0.000 1.023 142 R CA 1.435 57.594 56.100 0.098 0.000 1.037 142 R CB 0.243 30.564 30.300 0.035 0.000 0.951 142 R HN 0.529 nan 8.270 nan 0.000 0.418 143 G N 2.444 111.317 108.800 0.122 0.000 2.349 143 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.213 143 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.213 143 G C 0.255 175.220 174.900 0.109 0.000 1.044 143 G CA -0.001 45.161 45.100 0.105 0.000 0.633 143 G HN 0.943 nan 8.290 nan 0.000 0.506 144 A N 0.268 123.166 122.820 0.129 0.000 2.307 144 A HA 0.690 5.010 4.320 -0.000 0.000 0.271 144 A C 0.976 178.621 177.584 0.102 0.000 1.188 144 A CA 1.867 53.973 52.037 0.115 0.000 0.810 144 A CB -0.070 19.020 19.000 0.150 0.000 1.123 144 A HN 2.053 nan 8.150 nan 0.000 0.509 145 T N -2.399 112.195 114.554 0.067 0.000 2.901 145 T HA 0.623 4.973 4.350 -0.000 0.000 0.293 145 T C -0.040 174.672 174.700 0.021 0.000 1.084 145 T CA -0.837 61.291 62.100 0.047 0.000 1.008 145 T CB 0.417 69.295 68.868 0.017 0.000 1.170 145 T HN 0.521 nan 8.240 nan 0.000 0.509 146 L N 1.177 122.399 121.223 -0.001 0.000 2.472 146 L HA 0.380 4.720 4.340 -0.000 0.000 0.273 146 L C 2.039 178.883 176.870 -0.045 0.000 1.254 146 L CA 1.035 55.860 54.840 -0.026 0.000 0.823 146 L CB -0.576 41.428 42.059 -0.092 0.000 1.096 146 L HN 1.246 nan 8.230 nan 0.000 0.521 147 G N 0.081 108.846 108.800 -0.058 0.000 2.900 147 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.223 147 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.223 147 G C 0.714 175.584 174.900 -0.050 0.000 1.293 147 G CA 0.491 45.553 45.100 -0.063 0.000 0.792 147 G HN 0.699 nan 8.290 nan 0.000 0.527 148 D N 1.062 121.441 120.400 -0.035 0.000 2.178 148 D HA 0.043 4.683 4.640 -0.000 0.000 0.201 148 D C 2.598 178.860 176.300 -0.065 0.000 0.980 148 D CA 1.100 55.081 54.000 -0.030 0.000 0.842 148 D CB -0.283 40.516 40.800 -0.002 0.000 0.948 148 D HN 0.507 nan 8.370 nan 0.000 0.472 149 L N 0.069 121.243 121.223 -0.081 0.000 2.261 149 L HA -0.133 4.207 4.340 -0.000 0.000 0.216 149 L C 2.042 178.854 176.870 -0.097 0.000 1.114 149 L CA 0.566 55.328 54.840 -0.130 0.000 0.777 149 L CB -0.400 41.619 42.059 -0.066 0.000 0.910 149 L HN 0.140 nan 8.230 nan 0.000 0.440 150 L N -0.310 120.871 121.223 -0.070 0.000 2.291 150 L HA -0.117 4.223 4.340 -0.000 0.000 0.214 150 L C 1.714 178.546 176.870 -0.063 0.000 1.120 150 L CA 0.649 55.450 54.840 -0.066 0.000 0.799 150 L CB -0.377 41.642 42.059 -0.067 0.000 0.925 150 L HN 0.351 nan 8.230 nan 0.000 0.446 151 N N -0.345 118.319 118.700 -0.060 0.000 2.336 151 N HA 0.176 4.916 4.740 -0.000 0.000 0.189 151 N C 0.380 175.862 175.510 -0.046 0.000 1.113 151 N CA 0.340 53.365 53.050 -0.043 0.000 0.858 151 N CB 0.501 38.974 38.487 -0.024 0.000 0.970 151 N HN 0.267 nan 8.380 nan 0.000 0.471 152 L N 0.231 121.401 121.223 -0.088 0.000 2.416 152 L HA 0.383 4.723 4.340 -0.000 0.000 0.263 152 L C 0.375 177.173 176.870 -0.119 0.000 1.065 152 L CA -0.650 54.126 54.840 -0.105 0.000 0.798 152 L CB 0.935 42.853 42.059 -0.235 0.000 1.267 152 L HN -0.105 nan 8.230 nan 0.000 0.467 153 Q N 0.590 120.307 119.800 -0.137 0.000 2.501 153 Q HA 0.543 4.883 4.340 -0.000 0.000 0.288 153 Q C -1.402 174.394 176.000 -0.340 0.000 1.051 153 Q CA -0.696 54.936 55.803 -0.287 0.000 0.788 153 Q CB 3.297 31.744 28.738 -0.484 0.000 1.469 153 Q HN 0.458 nan 8.270 nan 0.000 0.416 154 I N 2.088 122.418 120.570 -0.400 0.000 2.359 154 I HA 0.283 4.453 4.170 -0.000 0.000 0.284 154 I C -1.113 174.791 176.117 -0.355 0.000 1.018 154 I CA -0.575 60.568 61.300 -0.262 0.000 1.173 154 I CB 0.537 38.447 38.000 -0.150 0.000 1.326 154 I HN 0.437 nan 8.210 nan 0.000 0.462 155 Y N 6.447 126.714 120.300 -0.054 0.000 2.316 155 Y HA 0.427 4.977 4.550 -0.000 0.000 0.331 155 Y C -0.140 175.855 175.900 0.158 0.000 1.083 155 Y CA -0.566 57.542 58.100 0.013 0.000 1.206 155 Y CB 1.108 39.499 38.460 -0.115 0.000 1.195 155 Y HN 0.381 nan 8.280 nan 0.000 0.497 156 L N 5.889 127.323 121.223 0.351 0.000 2.372 156 L HA 0.416 4.756 4.340 -0.000 0.000 0.273 156 L C -1.649 175.444 176.870 0.372 0.000 0.989 156 L CA -1.073 53.972 54.840 0.342 0.000 0.841 156 L CB 0.583 42.734 42.059 0.154 0.000 1.225 156 L HN 0.595 nan 8.230 nan 0.000 0.414 157 Y N 4.618 125.074 120.300 0.259 0.000 2.457 157 Y HA 0.856 5.406 4.550 -0.000 0.000 0.333 157 Y C -0.676 175.233 175.900 0.014 0.000 1.119 157 Y CA -0.339 57.800 58.100 0.064 0.000 1.143 157 Y CB 1.815 40.160 38.460 -0.191 0.000 1.230 157 Y HN 0.799 nan 8.280 nan 0.000 0.469 158 A N 2.333 124.591 122.820 -0.936 0.000 2.455 158 A HA 0.426 4.746 4.320 -0.000 0.000 0.300 158 A C 0.117 177.127 177.584 -0.956 0.000 1.040 158 A CA -0.173 51.486 52.037 -0.630 0.000 0.697 158 A CB 0.943 19.777 19.000 -0.276 0.000 1.265 158 A HN 1.015 nan 8.150 nan 0.000 0.407 159 S N 0.921 116.365 115.700 -0.427 0.000 2.489 159 S HA 0.120 4.590 4.470 -0.000 0.000 0.228 159 S C 0.373 174.887 174.600 -0.143 0.000 0.995 159 S CA 0.876 58.960 58.200 -0.193 0.000 0.934 159 S CB -0.169 63.070 63.200 0.065 0.000 0.771 159 S HN 0.734 nan 8.310 nan 0.000 0.522 160 E N 0.077 120.192 120.200 -0.142 0.000 2.433 160 E HA 0.669 5.019 4.350 -0.000 0.000 0.273 160 E C -1.098 175.445 176.600 -0.095 0.000 0.950 160 E CA -1.158 55.188 56.400 -0.089 0.000 0.796 160 E CB 1.823 31.495 29.700 -0.047 0.000 1.330 160 E HN 0.236 nan 8.360 nan 0.000 0.455 161 A N 0.931 123.712 122.820 -0.065 0.000 2.540 161 A HA 0.332 4.652 4.320 -0.000 0.000 0.239 161 A C -0.309 177.247 177.584 -0.046 0.000 1.061 161 A CA 0.025 52.029 52.037 -0.055 0.000 0.758 161 A CB 0.073 19.051 19.000 -0.037 0.000 0.991 161 A HN 0.243 nan 8.150 nan 0.000 0.502 162 V N 5.646 125.533 119.914 -0.045 0.000 2.569 162 V HA 0.314 4.434 4.120 -0.000 0.000 0.301 162 V C -2.312 173.768 176.094 -0.023 0.000 1.044 162 V CA -1.362 60.919 62.300 -0.031 0.000 0.874 162 V CB 1.823 33.626 31.823 -0.035 0.000 1.002 162 V HN 0.822 nan 8.190 nan 0.000 0.424 163 P HA 0.140 nan 4.420 nan 0.000 0.270 163 P C -0.272 177.021 177.300 -0.012 0.000 1.221 163 P CA 0.200 63.292 63.100 -0.012 0.000 0.788 163 P CB 0.494 32.189 31.700 -0.008 0.000 0.904 164 A N 2.067 124.880 122.820 -0.012 0.000 2.351 164 A HA 0.310 4.630 4.320 -0.000 0.000 0.257 164 A C 0.646 178.222 177.584 -0.012 0.000 1.087 164 A CA -0.067 51.963 52.037 -0.013 0.000 0.798 164 A CB -0.145 18.847 19.000 -0.012 0.000 1.033 164 A HN 0.615 nan 8.150 nan 0.000 0.488 165 K N -1.317 119.073 120.400 -0.017 0.000 3.529 165 K HA -0.247 4.073 4.320 -0.000 0.000 0.313 165 K C 1.025 177.617 176.600 -0.014 0.000 1.316 165 K CA 1.550 57.826 56.287 -0.018 0.000 0.988 165 K CB -2.380 30.113 32.500 -0.013 0.000 1.252 165 K HN 1.257 nan 8.250 nan 0.000 0.438 166 A N 0.493 123.307 122.820 -0.010 0.000 2.206 166 A HA 0.247 4.567 4.320 -0.000 0.000 0.211 166 A C 0.698 178.282 177.584 0.001 0.000 1.158 166 A CA 0.861 52.897 52.037 -0.002 0.000 0.761 166 A CB 0.512 19.511 19.000 -0.001 0.000 0.801 166 A HN 0.037 nan 8.150 nan 0.000 0.473 167 V N 0.535 120.442 119.914 -0.012 0.000 2.569 167 V HA 0.324 4.444 4.120 -0.000 0.000 0.301 167 V C -0.917 175.142 176.094 -0.059 0.000 1.044 167 V CA -0.608 61.683 62.300 -0.015 0.000 0.874 167 V CB 1.916 33.738 31.823 -0.002 0.000 1.002 167 V HN 0.014 nan 8.190 nan 0.000 0.424 168 V N 5.652 125.509 119.914 -0.095 0.000 2.394 168 V HA 0.457 4.577 4.120 -0.000 0.000 0.282 168 V C -0.095 175.792 176.094 -0.344 0.000 1.031 168 V CA -0.640 61.520 62.300 -0.233 0.000 0.881 168 V CB 1.895 33.542 31.823 -0.293 0.000 0.982 168 V HN 0.585 nan 8.190 nan 0.000 0.451 169 V N 5.284 124.980 119.914 -0.363 0.000 2.333 169 V HA 0.348 4.468 4.120 -0.000 0.000 0.274 169 V C 0.009 175.766 176.094 -0.562 0.000 1.028 169 V CA -0.617 61.473 62.300 -0.350 0.000 0.851 169 V CB 0.524 32.233 31.823 -0.189 0.000 1.000 169 V HN 0.781 nan 8.190 nan 0.000 0.456 170 H N 4.869 123.569 119.070 -0.617 0.000 2.527 170 H HA 0.507 5.062 4.556 -0.000 0.000 0.321 170 H C -0.726 174.258 175.328 -0.573 0.000 1.087 170 H CA -0.519 55.066 56.048 -0.771 0.000 1.337 170 H CB 2.283 31.057 29.762 -1.648 0.000 1.440 170 H HN 0.364 nan 8.280 nan 0.000 0.490 171 L N 3.038 123.984 121.223 -0.462 0.000 2.385 171 L HA 0.291 4.631 4.340 -0.000 0.000 0.273 171 L C -0.539 176.016 176.870 -0.526 0.000 0.990 171 L CA -0.342 54.178 54.840 -0.533 0.000 0.821 171 L CB 1.775 43.316 42.059 -0.864 0.000 1.279 171 L HN 0.616 nan 8.230 nan 0.000 0.412 172 E N 4.103 124.154 120.200 -0.248 0.000 2.244 172 E HA 0.524 4.874 4.350 -0.000 0.000 0.260 172 E C -1.491 175.073 176.600 -0.060 0.000 0.884 172 E CA -0.613 55.720 56.400 -0.112 0.000 0.777 172 E CB 2.366 32.111 29.700 0.074 0.000 1.197 172 E HN 0.314 nan 8.360 nan 0.000 0.416 173 V N 2.779 122.677 119.914 -0.027 0.000 2.417 173 V HA 0.217 4.337 4.120 -0.000 0.000 0.291 173 V C 0.008 176.187 176.094 0.141 0.000 1.024 173 V CA -0.783 61.580 62.300 0.106 0.000 0.861 173 V CB 1.555 33.505 31.823 0.212 0.000 0.985 173 V HN 0.661 nan 8.190 nan 0.000 0.436 174 E N 5.274 125.542 120.200 0.113 0.000 2.130 174 E HA 0.468 4.818 4.350 -0.000 0.000 0.284 174 E C -0.842 175.885 176.600 0.211 0.000 1.018 174 E CA -0.391 56.046 56.400 0.062 0.000 0.817 174 E CB 0.625 30.341 29.700 0.028 0.000 1.078 174 E HN 0.975 nan 8.360 nan 0.000 0.396 175 H N 0.368 119.635 119.070 0.328 0.000 2.977 175 H HA 0.411 4.967 4.556 -0.000 0.000 0.350 175 H C -0.927 174.516 175.328 0.193 0.000 1.238 175 H CA -1.038 55.222 56.048 0.352 0.000 1.124 175 H CB 0.356 30.225 29.762 0.177 0.000 1.866 175 H HN 0.142 nan 8.280 nan 0.000 0.550 176 V N 1.563 121.485 119.914 0.014 0.000 2.673 176 V HA 0.003 4.123 4.120 -0.000 0.000 0.303 176 V C 1.069 177.155 176.094 -0.014 0.000 1.046 176 V CA 0.018 62.024 62.300 -0.490 0.000 1.126 176 V CB 0.062 31.617 31.823 -0.448 0.000 0.934 176 V HN 0.715 nan 8.190 nan 0.000 0.487 177 R N 6.888 127.314 120.500 -0.123 0.000 2.458 177 R HA 0.133 4.473 4.340 -0.000 0.000 0.303 177 R C -1.954 174.280 176.300 -0.110 0.000 1.013 177 R CA -1.108 54.969 56.100 -0.039 0.000 1.026 177 R CB 0.431 30.692 30.300 -0.067 0.000 0.948 177 R HN 0.582 nan 8.270 nan 0.000 0.417 178 P HA -0.004 nan 4.420 nan 0.000 0.271 178 P C -0.818 176.231 177.300 -0.419 0.000 1.233 178 P CA -0.120 62.866 63.100 -0.189 0.000 0.789 178 P CB 0.663 32.287 31.700 -0.127 0.000 0.951 179 T N -1.039 113.274 114.554 -0.402 0.000 2.902 179 T HA 0.647 4.997 4.350 -0.000 0.000 0.283 179 T C -0.005 174.386 174.700 -0.516 0.000 1.009 179 T CA -0.552 61.205 62.100 -0.573 0.000 1.051 179 T CB 0.373 69.093 68.868 -0.247 0.000 0.999 179 T HN 0.231 nan 8.240 nan 0.000 0.474 180 F N -0.592 119.354 119.950 -0.006 0.000 2.470 180 F HA 0.581 5.108 4.527 -0.000 0.000 0.329 180 F C 0.321 176.108 175.800 -0.020 0.000 1.072 180 F CA -2.145 55.845 58.000 -0.017 0.000 0.989 180 F CB 0.109 39.090 39.000 -0.031 0.000 1.193 180 F HN 0.387 nan 8.300 nan 0.000 0.481 181 D N 1.096 121.611 120.400 0.192 0.000 2.417 181 D HA 0.058 4.698 4.640 -0.000 0.000 0.250 181 D C 0.080 176.388 176.300 0.013 0.000 1.166 181 D CA 0.455 54.517 54.000 0.103 0.000 0.881 181 D CB 0.686 41.516 40.800 0.051 0.000 1.164 181 D HN 0.508 nan 8.370 nan 0.000 0.467 182 D N 2.561 122.947 120.400 -0.024 0.000 2.398 182 D HA 0.060 4.700 4.640 -0.000 0.000 0.210 182 D C -0.243 175.628 176.300 -0.715 0.000 1.094 182 D CA 0.137 53.917 54.000 -0.366 0.000 0.839 182 D CB 0.393 40.918 40.800 -0.458 0.000 0.963 182 D HN 0.266 nan 8.370 nan 0.000 0.506 183 F N -0.266 119.644 119.950 -0.065 0.000 2.563 183 F HA 0.400 4.927 4.527 -0.000 0.000 0.316 183 F C 0.404 176.172 175.800 -0.053 0.000 1.076 183 F CA -1.171 56.813 58.000 -0.027 0.000 0.921 183 F CB 1.126 40.153 39.000 0.045 0.000 1.209 183 F HN -0.325 nan 8.300 nan 0.000 0.462 184 F N 0.153 120.222 119.950 0.199 0.000 2.373 184 F HA 0.313 4.839 4.527 -0.000 0.000 0.302 184 F C 1.076 176.957 175.800 0.134 0.000 1.247 184 F CA -0.098 57.979 58.000 0.128 0.000 1.169 184 F CB 0.541 39.606 39.000 0.107 0.000 1.309 184 F HN 0.253 nan 8.300 nan 0.000 0.537 185 T N 3.468 118.218 114.554 0.326 0.000 2.794 185 T HA 0.158 4.508 4.350 -0.000 0.000 0.296 185 T C -2.282 172.504 174.700 0.143 0.000 0.949 185 T CA -1.039 61.166 62.100 0.175 0.000 1.101 185 T CB 0.438 69.370 68.868 0.106 0.000 0.905 185 T HN 0.218 nan 8.240 nan 0.000 0.516 186 P HA 0.089 nan 4.420 nan 0.000 0.263 186 P C -0.073 177.240 177.300 0.023 0.000 1.345 186 P CA -0.119 63.047 63.100 0.109 0.000 1.119 186 P CB -0.174 31.579 31.700 0.089 0.000 1.363 187 V N 1.528 121.383 119.914 -0.098 0.000 2.622 187 V HA 0.415 4.535 4.120 -0.000 0.000 0.296 187 V C -0.447 175.330 176.094 -0.528 0.000 1.174 187 V CA -0.285 61.847 62.300 -0.280 0.000 1.391 187 V CB -1.347 30.266 31.823 -0.350 0.000 1.553 187 V HN 0.253 nan 8.190 nan 0.000 0.581 188 Y N 0.563 120.867 120.300 0.006 0.000 2.519 188 Y HA 0.588 5.138 4.550 -0.000 0.000 0.205 188 Y C 0.628 176.530 175.900 0.003 0.000 2.245 188 Y CA -0.837 57.264 58.100 0.001 0.000 1.053 188 Y CB 0.589 39.049 38.460 0.000 0.000 2.351 188 Y HN 0.357 nan 8.280 nan 0.000 0.340 189 R N 0.000 120.637 120.500 0.229 0.000 2.786 189 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 189 R CA 0.000 56.164 56.100 0.107 0.000 0.921 189 R CB 0.000 30.343 30.300 0.072 0.000 0.687 189 R HN 0.000 nan 8.270 nan 0.000 0.535