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 3oi5_1_Q DATA FIRST_RESID 6 DATA SEQUENCE RMKYRKQQRG RLKGATKGGD YVAFGDYGLV ALEPAWITAQ QIEAARVAMV DATA SEQUENCE RHFRRGGKIF IRIFPDKPYT KKPLEVRMGK GKGNVEGYVA VVKPGRVMFE DATA SEQUENCE VAGVTEEQAM EALRIAGHKL PIKTKIVRRD AYDEAQ 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.274 176.300 -0.043 0.000 0.893 6 R CA 0.000 56.048 56.100 -0.086 0.000 0.921 6 R CB 0.000 30.273 30.300 -0.045 0.000 0.687 7 M N -1.025 118.551 119.600 -0.040 0.000 1.627 7 M HA 0.333 4.813 4.480 -0.000 0.000 0.549 7 M C -0.320 175.971 176.300 -0.014 0.000 2.217 7 M CA -0.506 54.783 55.300 -0.018 0.000 0.707 7 M CB -0.340 32.250 32.600 -0.017 0.000 4.179 7 M HN -0.038 nan 8.290 nan 0.000 0.866 8 K N 1.451 121.832 120.400 -0.031 0.000 2.529 8 K HA -0.229 4.091 4.320 -0.000 0.000 0.233 8 K C -0.801 175.807 176.600 0.014 0.000 1.460 8 K CA 1.542 57.789 56.287 -0.066 0.000 0.862 8 K CB -1.317 31.088 32.500 -0.158 0.000 0.776 8 K HN 0.567 nan 8.250 nan 0.000 0.967 9 Y N -0.294 120.015 120.300 0.015 0.000 2.331 9 Y HA 0.761 5.311 4.550 -0.000 0.000 0.338 9 Y C 0.341 176.254 175.900 0.022 0.000 0.976 9 Y CA -0.966 57.144 58.100 0.017 0.000 1.137 9 Y CB 1.321 39.788 38.460 0.011 0.000 1.172 9 Y HN 0.439 nan 8.280 nan 0.000 0.478 10 R N 2.297 122.961 120.500 0.274 0.000 2.747 10 R HA 0.518 4.858 4.340 -0.000 0.000 0.272 10 R C -1.809 174.569 176.300 0.129 0.000 1.032 10 R CA -1.560 54.646 56.100 0.178 0.000 0.896 10 R CB 1.763 32.142 30.300 0.132 0.000 1.253 10 R HN 0.785 nan 8.270 nan 0.000 0.461 11 K N 1.613 122.063 120.400 0.082 0.000 4.005 11 K HA -0.140 4.180 4.320 -0.000 0.000 0.970 11 K C -1.823 174.800 176.600 0.038 0.000 1.537 11 K CA 0.187 56.488 56.287 0.022 0.000 1.265 11 K CB -0.185 32.325 32.500 0.017 0.000 3.073 11 K HN 0.720 nan 8.250 nan 0.000 0.165 12 Q N 2.999 122.797 119.800 -0.004 0.000 2.501 12 Q HA 0.409 4.749 4.340 -0.000 0.000 0.288 12 Q C -0.639 175.348 176.000 -0.020 0.000 1.051 12 Q CA -1.170 54.639 55.803 0.009 0.000 0.788 12 Q CB 1.416 30.158 28.738 0.007 0.000 1.469 12 Q HN 0.503 nan 8.270 nan 0.000 0.416 13 Q N 0.300 120.103 119.800 0.004 0.000 2.726 13 Q HA -0.039 4.301 4.340 -0.000 0.000 0.242 13 Q C 0.705 176.709 176.000 0.007 0.000 1.130 13 Q CA 0.819 56.630 55.803 0.013 0.000 1.031 13 Q CB 0.589 29.344 28.738 0.028 0.000 1.326 13 Q HN 0.669 nan 8.270 nan 0.000 0.572 14 R N -0.195 120.342 120.500 0.062 0.000 2.175 14 R HA 0.146 4.486 4.340 -0.000 0.000 0.202 14 R C 0.435 176.863 176.300 0.214 0.000 1.018 14 R CA 0.736 56.929 56.100 0.155 0.000 1.029 14 R CB -0.017 30.429 30.300 0.244 0.000 0.959 14 R HN 0.903 nan 8.270 nan 0.000 0.480 15 G N 1.141 110.026 108.800 0.143 0.000 2.914 15 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.254 15 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.254 15 G C -0.759 174.258 174.900 0.196 0.000 1.449 15 G CA 0.176 45.360 45.100 0.140 0.000 0.925 15 G HN 0.413 nan 8.290 nan 0.000 0.555 16 R N -1.324 119.266 120.500 0.150 0.000 2.867 16 R HA 0.590 4.930 4.340 -0.000 0.000 0.268 16 R C -0.168 176.209 176.300 0.130 0.000 1.014 16 R CA -1.140 55.046 56.100 0.144 0.000 0.946 16 R CB 0.923 31.270 30.300 0.079 0.000 1.208 16 R HN 0.559 nan 8.270 nan 0.000 0.477 17 L N 3.826 125.116 121.223 0.112 0.000 2.356 17 L HA 0.337 4.677 4.340 -0.000 0.000 0.282 17 L C 0.259 177.159 176.870 0.050 0.000 1.132 17 L CA -0.263 54.632 54.840 0.090 0.000 0.923 17 L CB 0.308 42.414 42.059 0.078 0.000 1.278 17 L HN 0.514 nan 8.230 nan 0.000 0.436 18 K N 1.684 122.112 120.400 0.047 0.000 2.772 18 K HA 0.428 4.748 4.320 -0.000 0.000 0.312 18 K C 0.812 177.427 176.600 0.026 0.000 0.981 18 K CA -0.543 55.763 56.287 0.031 0.000 1.289 18 K CB 0.093 32.611 32.500 0.030 0.000 1.516 18 K HN 0.553 nan 8.250 nan 0.000 0.674 19 G N 0.394 109.206 108.800 0.021 0.000 2.487 19 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.265 19 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.265 19 G C 0.702 175.612 174.900 0.017 0.000 0.661 19 G CA 0.683 45.793 45.100 0.017 0.000 1.031 19 G HN 0.589 nan 8.290 nan 0.000 0.296 20 A N 2.841 125.669 122.820 0.015 0.000 2.272 20 A HA 0.016 4.336 4.320 -0.000 0.000 0.213 20 A C 2.381 179.970 177.584 0.008 0.000 1.183 20 A CA 1.741 53.785 52.037 0.013 0.000 0.719 20 A CB -0.552 18.454 19.000 0.011 0.000 0.771 20 A HN 0.820 nan 8.150 nan 0.000 0.484 21 T N 0.133 114.692 114.554 0.009 0.000 2.931 21 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 21 T C 0.959 175.656 174.700 -0.005 0.000 1.133 21 T CA 1.593 63.695 62.100 0.004 0.000 1.115 21 T CB -0.179 68.694 68.868 0.008 0.000 0.808 21 T HN 0.281 nan 8.240 nan 0.000 0.561 22 K N 1.132 121.528 120.400 -0.007 0.000 3.135 22 K HA 0.421 4.741 4.320 -0.000 0.000 0.210 22 K C 0.541 177.124 176.600 -0.027 0.000 1.176 22 K CA -0.349 55.925 56.287 -0.023 0.000 1.064 22 K CB 0.718 33.206 32.500 -0.020 0.000 1.009 22 K HN 0.250 nan 8.250 nan 0.000 0.472 23 G N -0.584 108.202 108.800 -0.022 0.000 4.951 23 G HA2 0.375 4.335 3.960 -0.000 0.000 0.282 23 G HA3 0.375 4.335 3.960 -0.000 0.000 0.282 23 G C 0.492 175.379 174.900 -0.021 0.000 1.301 23 G CA -0.415 44.672 45.100 -0.021 0.000 0.975 23 G HN 0.280 nan 8.290 nan 0.000 0.589 24 G N -0.216 108.558 108.800 -0.043 0.000 4.000 24 G HA2 0.220 4.180 3.960 -0.000 0.000 0.260 24 G HA3 0.220 4.180 3.960 -0.000 0.000 0.260 24 G C -0.093 174.759 174.900 -0.079 0.000 1.047 24 G CA -0.368 44.712 45.100 -0.033 0.000 0.860 24 G HN 0.270 nan 8.290 nan 0.000 0.464 25 D N 0.647 120.950 120.400 -0.163 0.000 2.482 25 D HA 0.226 4.866 4.640 -0.000 0.000 0.228 25 D C 0.019 176.189 176.300 -0.216 0.000 1.257 25 D CA 1.208 54.998 54.000 -0.351 0.000 0.885 25 D CB 0.256 40.889 40.800 -0.278 0.000 1.242 25 D HN 0.464 nan 8.370 nan 0.000 0.520 26 Y N -2.948 117.279 120.300 -0.122 0.000 2.615 26 Y HA 0.502 5.052 4.550 -0.000 0.000 0.341 26 Y C -0.589 175.282 175.900 -0.048 0.000 1.089 26 Y CA -1.707 56.342 58.100 -0.087 0.000 1.049 26 Y CB 0.116 38.483 38.460 -0.155 0.000 1.296 26 Y HN 0.106 nan 8.280 nan 0.000 0.470 27 V N 0.450 120.488 119.914 0.207 0.000 2.644 27 V HA 0.366 4.486 4.120 -0.000 0.000 0.305 27 V C 0.614 176.802 176.094 0.157 0.000 1.053 27 V CA 0.790 63.161 62.300 0.118 0.000 1.186 27 V CB -0.066 31.788 31.823 0.051 0.000 0.895 27 V HN 1.186 nan 8.190 nan 0.000 0.490 28 A N 3.034 125.841 122.820 -0.022 0.000 2.242 28 A HA 0.656 4.976 4.320 -0.000 0.000 0.205 28 A C 0.433 177.474 177.584 -0.905 0.000 1.353 28 A CA 0.101 51.929 52.037 -0.348 0.000 1.005 28 A CB 0.290 19.020 19.000 -0.450 0.000 1.127 28 A HN 0.667 nan 8.150 nan 0.000 0.498 29 F N -1.476 118.281 119.950 -0.321 0.000 2.953 29 F HA 0.663 5.190 4.527 0.000 0.000 0.360 29 F C 1.343 176.777 175.800 -0.610 0.000 1.249 29 F CA -0.810 56.791 58.000 -0.666 0.000 1.063 29 F CB -0.440 37.676 39.000 -1.473 0.000 1.500 29 F HN 0.355 nan 8.300 nan 0.000 0.517 30 G N 0.645 109.113 108.800 -0.554 0.000 2.680 30 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.652 30 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.652 30 G C -0.071 174.795 174.900 -0.057 0.000 1.344 30 G CA 0.613 45.655 45.100 -0.097 0.000 0.923 30 G HN 0.715 nan 8.290 nan 0.000 0.547 31 D N -1.515 118.873 120.400 -0.019 0.000 2.514 31 D HA 0.108 4.748 4.640 -0.000 0.000 0.249 31 D C 0.277 176.321 176.300 -0.427 0.000 1.036 31 D CA 0.812 54.669 54.000 -0.238 0.000 0.911 31 D CB 0.553 41.184 40.800 -0.283 0.000 1.145 31 D HN 0.369 nan 8.370 nan 0.000 0.495 32 Y N 0.595 120.953 120.300 0.097 0.000 2.446 32 Y HA 0.557 5.107 4.550 -0.000 0.000 0.338 32 Y C 0.792 176.764 175.900 0.120 0.000 1.055 32 Y CA -0.768 57.391 58.100 0.098 0.000 1.101 32 Y CB 2.339 40.858 38.460 0.098 0.000 1.221 32 Y HN -0.235 nan 8.280 nan 0.000 0.460 33 G N 1.656 110.607 108.800 0.252 0.000 2.571 33 G HA2 0.540 4.500 3.960 -0.000 0.000 0.304 33 G HA3 0.540 4.500 3.960 -0.000 0.000 0.304 33 G C -2.338 172.671 174.900 0.183 0.000 1.314 33 G CA -0.697 44.522 45.100 0.198 0.000 0.975 33 G HN 0.420 nan 8.290 nan 0.000 0.485 34 L N 2.752 124.097 121.223 0.204 0.000 2.277 34 L HA 0.617 4.957 4.340 -0.000 0.000 0.284 34 L C -0.144 176.820 176.870 0.156 0.000 1.028 34 L CA -1.072 53.881 54.840 0.188 0.000 0.835 34 L CB 1.050 43.271 42.059 0.270 0.000 1.215 34 L HN 0.352 nan 8.230 nan 0.000 0.425 35 V N 5.622 125.597 119.914 0.101 0.000 2.532 35 V HA 0.846 4.966 4.120 -0.000 0.000 0.295 35 V C 0.519 176.649 176.094 0.060 0.000 1.041 35 V CA -0.263 62.077 62.300 0.066 0.000 0.926 35 V CB 1.547 33.399 31.823 0.049 0.000 0.992 35 V HN 0.987 nan 8.190 nan 0.000 0.457 36 A N 5.595 128.443 122.820 0.047 0.000 2.425 36 A HA 0.499 4.819 4.320 -0.000 0.000 0.242 36 A C 0.588 178.191 177.584 0.031 0.000 1.077 36 A CA -0.065 51.998 52.037 0.043 0.000 0.781 36 A CB 0.416 19.438 19.000 0.036 0.000 1.020 36 A HN 1.044 nan 8.150 nan 0.000 0.494 37 L N -0.288 120.952 121.223 0.028 0.000 2.717 37 L HA 0.218 4.558 4.340 -0.000 0.000 0.239 37 L C 0.126 177.006 176.870 0.016 0.000 1.086 37 L CA 0.442 55.295 54.840 0.021 0.000 0.897 37 L CB 0.177 42.248 42.059 0.019 0.000 1.214 37 L HN 0.849 nan 8.230 nan 0.000 0.508 38 E N 0.335 120.545 120.200 0.016 0.000 2.367 38 E HA 0.347 4.697 4.350 -0.000 0.000 0.273 38 E C -2.614 173.994 176.600 0.013 0.000 0.903 38 E CA -2.215 54.191 56.400 0.010 0.000 0.764 38 E CB 1.622 31.323 29.700 0.002 0.000 1.252 38 E HN -0.195 nan 8.360 nan 0.000 0.446 39 P HA 0.258 nan 4.420 nan 0.000 0.271 39 P C -1.150 176.152 177.300 0.003 0.000 1.216 39 P CA -0.038 63.074 63.100 0.019 0.000 0.776 39 P CB 0.996 32.704 31.700 0.014 0.000 0.881 40 A N 2.624 125.470 122.820 0.042 0.000 2.599 40 A HA 0.479 4.799 4.320 -0.000 0.000 0.294 40 A C -1.765 175.939 177.584 0.199 0.000 1.055 40 A CA -0.713 51.338 52.037 0.022 0.000 0.683 40 A CB 0.694 19.708 19.000 0.024 0.000 1.278 40 A HN 0.329 nan 8.150 nan 0.000 0.412 41 W N 1.905 123.193 121.300 -0.019 0.000 2.433 41 W HA 0.495 5.155 4.660 -0.000 0.000 0.331 41 W C -0.514 175.972 176.519 -0.056 0.000 1.110 41 W CA -1.099 56.225 57.345 -0.034 0.000 1.450 41 W CB -0.068 29.365 29.460 -0.044 0.000 1.348 41 W HN 0.347 nan 8.180 nan 0.000 0.415 42 I N 2.964 123.635 120.570 0.169 0.000 2.496 42 I HA 0.021 4.191 4.170 -0.000 0.000 0.285 42 I C 1.291 177.438 176.117 0.050 0.000 1.080 42 I CA 0.032 61.386 61.300 0.091 0.000 1.404 42 I CB 0.432 38.481 38.000 0.083 0.000 1.403 42 I HN 0.259 nan 8.210 nan 0.000 0.539 43 T N 3.403 117.971 114.554 0.022 0.000 2.845 43 T HA 0.569 4.919 4.350 -0.000 0.000 0.288 43 T C 1.296 175.994 174.700 -0.002 0.000 0.980 43 T CA -0.268 61.821 62.100 -0.018 0.000 1.071 43 T CB 1.385 70.219 68.868 -0.057 0.000 0.941 43 T HN 0.681 nan 8.240 nan 0.000 0.487 44 A N 3.586 126.397 122.820 -0.015 0.000 1.906 44 A HA -0.282 4.038 4.320 -0.000 0.000 0.222 44 A C 2.461 180.057 177.584 0.020 0.000 1.282 44 A CA 2.483 54.516 52.037 -0.006 0.000 0.675 44 A CB -1.187 17.816 19.000 0.006 0.000 0.838 44 A HN 0.973 nan 8.150 nan 0.000 0.469 45 Q N -0.457 119.352 119.800 0.015 0.000 2.065 45 Q HA -0.343 3.997 4.340 -0.000 0.000 0.213 45 Q C 2.071 178.084 176.000 0.022 0.000 1.012 45 Q CA 2.410 58.222 55.803 0.015 0.000 0.876 45 Q CB -0.884 27.855 28.738 0.003 0.000 0.954 45 Q HN 0.894 nan 8.270 nan 0.000 0.413 46 Q N 0.275 120.090 119.800 0.025 0.000 1.993 46 Q HA -0.081 4.259 4.340 -0.000 0.000 0.202 46 Q C 2.453 178.498 176.000 0.075 0.000 0.984 46 Q CA 1.203 57.030 55.803 0.039 0.000 0.837 46 Q CB -0.259 28.506 28.738 0.045 0.000 0.902 46 Q HN 0.307 nan 8.270 nan 0.000 0.423 47 I N 0.880 121.521 120.570 0.119 0.000 2.091 47 I HA -0.388 3.782 4.170 -0.000 0.000 0.240 47 I C 2.522 178.735 176.117 0.160 0.000 1.046 47 I CA 1.782 63.214 61.300 0.219 0.000 1.306 47 I CB -0.245 37.852 38.000 0.162 0.000 1.018 47 I HN 0.251 nan 8.210 nan 0.000 0.404 48 E N 0.960 121.215 120.200 0.093 0.000 2.058 48 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 48 E C 2.064 178.678 176.600 0.023 0.000 0.997 48 E CA 1.829 58.266 56.400 0.062 0.000 0.801 48 E CB -0.374 29.352 29.700 0.044 0.000 0.746 48 E HN 0.456 nan 8.360 nan 0.000 0.450 49 A N 0.813 123.640 122.820 0.012 0.000 1.917 49 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 49 A C 2.461 180.011 177.584 -0.057 0.000 1.182 49 A CA 2.667 54.695 52.037 -0.015 0.000 0.633 49 A CB -1.169 17.826 19.000 -0.009 0.000 0.819 49 A HN 0.433 nan 8.150 nan 0.000 0.448 50 A N -0.721 122.046 122.820 -0.088 0.000 1.854 50 A HA -0.088 4.232 4.320 -0.000 0.000 0.214 50 A C 2.227 179.641 177.584 -0.285 0.000 1.192 50 A CA 1.545 53.442 52.037 -0.234 0.000 0.611 50 A CB -0.623 18.147 19.000 -0.383 0.000 0.832 50 A HN 0.531 nan 8.150 nan 0.000 0.442 51 R N -0.282 120.094 120.500 -0.207 0.000 2.154 51 R HA -0.206 4.134 4.340 -0.000 0.000 0.236 51 R C 2.131 178.380 176.300 -0.085 0.000 1.121 51 R CA 2.651 58.697 56.100 -0.090 0.000 0.915 51 R CB -1.007 29.334 30.300 0.068 0.000 0.856 51 R HN 0.383 nan 8.270 nan 0.000 0.431 52 V N 0.893 120.778 119.914 -0.049 0.000 2.287 52 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 52 V C 2.411 178.455 176.094 -0.084 0.000 1.053 52 V CA 2.399 64.671 62.300 -0.046 0.000 1.027 52 V CB -0.820 30.989 31.823 -0.023 0.000 0.646 52 V HN 0.605 nan 8.190 nan 0.000 0.447 53 A N -0.736 122.025 122.820 -0.099 0.000 1.958 53 A HA -0.334 3.986 4.320 -0.000 0.000 0.221 53 A C 2.235 179.717 177.584 -0.169 0.000 1.178 53 A CA 2.848 54.818 52.037 -0.112 0.000 0.642 53 A CB -0.612 18.321 19.000 -0.111 0.000 0.816 53 A HN 0.678 nan 8.150 nan 0.000 0.453 54 M N -1.032 118.432 119.600 -0.227 0.000 2.074 54 M HA -0.087 4.393 4.480 -0.000 0.000 0.258 54 M C 2.226 178.197 176.300 -0.548 0.000 1.083 54 M CA 1.930 57.015 55.300 -0.358 0.000 1.128 54 M CB -0.315 32.112 32.600 -0.287 0.000 1.301 54 M HN 0.400 nan 8.290 nan 0.000 0.417 55 V N 0.169 119.918 119.914 -0.276 0.000 2.277 55 V HA -0.395 3.725 4.120 -0.000 0.000 0.253 55 V C 2.191 178.197 176.094 -0.148 0.000 1.067 55 V CA 2.650 64.896 62.300 -0.089 0.000 1.047 55 V CB -0.705 31.151 31.823 0.054 0.000 0.649 55 V HN 0.599 nan 8.190 nan 0.000 0.447 56 R N -0.024 120.395 120.500 -0.136 0.000 2.133 56 R HA -0.252 4.088 4.340 -0.000 0.000 0.245 56 R C 2.554 178.771 176.300 -0.137 0.000 1.137 56 R CA 2.490 58.532 56.100 -0.096 0.000 0.947 56 R CB -1.239 29.016 30.300 -0.075 0.000 0.865 56 R HN 0.876 nan 8.270 nan 0.000 0.437 57 H N -0.554 118.313 119.070 -0.337 0.000 2.543 57 H HA -0.121 4.435 4.556 -0.000 0.000 0.286 57 H C -0.616 174.596 175.328 -0.193 0.000 1.037 57 H CA 1.208 57.081 56.048 -0.292 0.000 1.250 57 H CB 0.091 29.645 29.762 -0.347 0.000 1.373 57 H HN 0.196 nan 8.280 nan 0.000 0.580 58 F N 0.500 120.393 119.950 -0.095 0.000 2.769 58 F HA 0.341 4.868 4.527 -0.000 0.000 0.358 58 F C -0.233 175.529 175.800 -0.063 0.000 1.285 58 F CA -1.829 56.095 58.000 -0.126 0.000 1.199 58 F CB -0.750 38.221 39.000 -0.048 0.000 1.558 58 F HN -0.161 nan 8.300 nan 0.000 0.583 59 R N 0.974 121.547 120.500 0.122 0.000 2.587 59 R HA 0.060 4.400 4.340 -0.000 0.000 0.268 59 R C 0.602 176.956 176.300 0.091 0.000 0.978 59 R CA 0.067 56.219 56.100 0.087 0.000 1.097 59 R CB 0.265 30.581 30.300 0.028 0.000 0.917 59 R HN 0.812 nan 8.270 nan 0.000 0.414 60 R N 1.470 122.011 120.500 0.068 0.000 3.079 60 R HA -0.199 4.141 4.340 -0.000 0.000 0.254 60 R C -0.609 175.692 176.300 0.001 0.000 0.900 60 R CA 0.767 56.884 56.100 0.029 0.000 0.641 60 R CB -1.424 28.883 30.300 0.012 0.000 1.307 60 R HN 1.015 nan 8.270 nan 0.000 0.477 61 G N 0.350 109.140 108.800 -0.016 0.000 3.387 61 G HA2 0.676 4.636 3.960 -0.000 0.000 0.194 61 G HA3 0.676 4.636 3.960 -0.000 0.000 0.194 61 G C 0.339 175.057 174.900 -0.303 0.000 1.417 61 G CA 0.257 45.230 45.100 -0.212 0.000 0.777 61 G HN 0.550 nan 8.290 nan 0.000 0.721 62 G N -0.901 107.616 108.800 -0.472 0.000 3.356 62 G HA2 0.528 4.488 3.960 -0.000 0.000 0.178 62 G HA3 0.528 4.488 3.960 -0.000 0.000 0.178 62 G C -0.919 173.902 174.900 -0.132 0.000 1.175 62 G CA -0.152 44.765 45.100 -0.304 0.000 0.840 62 G HN 0.596 nan 8.290 nan 0.000 0.658 63 K N -0.246 120.115 120.400 -0.065 0.000 2.443 63 K HA 0.637 4.957 4.320 -0.000 0.000 0.252 63 K C -1.409 175.186 176.600 -0.010 0.000 0.933 63 K CA -0.538 55.699 56.287 -0.084 0.000 0.792 63 K CB 1.725 34.131 32.500 -0.156 0.000 1.185 63 K HN 0.267 nan 8.250 nan 0.000 0.425 64 I N 5.042 125.571 120.570 -0.069 0.000 2.354 64 I HA 0.340 4.510 4.170 -0.000 0.000 0.292 64 I C -0.955 175.077 176.117 -0.142 0.000 0.989 64 I CA -0.786 60.548 61.300 0.057 0.000 1.188 64 I CB 0.906 38.989 38.000 0.138 0.000 1.342 64 I HN 0.523 nan 8.210 nan 0.000 0.457 65 F N 7.106 127.117 119.950 0.102 0.000 2.411 65 F HA 0.482 5.009 4.527 0.000 0.000 0.352 65 F C 0.328 176.151 175.800 0.038 0.000 1.123 65 F CA -0.843 57.146 58.000 -0.019 0.000 1.044 65 F CB 1.328 40.275 39.000 -0.089 0.000 1.135 65 F HN 0.275 nan 8.300 nan 0.000 0.461 66 I N 1.579 122.208 120.570 0.099 0.000 2.355 66 I HA 0.551 4.721 4.170 -0.000 0.000 0.288 66 I C 0.121 176.159 176.117 -0.132 0.000 0.999 66 I CA -0.525 60.748 61.300 -0.045 0.000 1.163 66 I CB 1.766 39.796 38.000 0.050 0.000 1.316 66 I HN 0.681 nan 8.210 nan 0.000 0.454 67 R N 4.293 124.670 120.500 -0.206 0.000 2.308 67 R HA 0.293 4.633 4.340 -0.000 0.000 0.202 67 R C 0.180 176.413 176.300 -0.111 0.000 0.898 67 R CA 0.004 56.028 56.100 -0.126 0.000 1.046 67 R CB 0.234 30.494 30.300 -0.068 0.000 1.026 67 R HN 0.752 nan 8.270 nan 0.000 0.512 68 I N -2.641 117.827 120.570 -0.170 0.000 2.783 68 I HA 0.507 4.677 4.170 -0.000 0.000 0.312 68 I C -0.585 175.565 176.117 0.056 0.000 0.988 68 I CA -0.907 60.346 61.300 -0.078 0.000 1.182 68 I CB 0.849 38.768 38.000 -0.135 0.000 1.368 68 I HN -0.166 nan 8.210 nan 0.000 0.511 69 F N 4.010 123.902 119.950 -0.096 0.000 2.683 69 F HA 0.557 5.084 4.527 -0.000 0.000 0.333 69 F C -2.890 172.880 175.800 -0.051 0.000 1.160 69 F CA -1.591 56.367 58.000 -0.070 0.000 1.099 69 F CB 1.693 40.647 39.000 -0.076 0.000 1.344 69 F HN 0.486 nan 8.300 nan 0.000 0.534 70 P HA 0.187 nan 4.420 nan 0.000 0.267 70 P C -0.895 175.926 177.300 -0.798 0.000 1.205 70 P CA 0.426 63.173 63.100 -0.589 0.000 0.765 70 P CB 1.255 32.689 31.700 -0.443 0.000 0.828 71 D N 0.710 120.915 120.400 -0.325 0.000 2.411 71 D HA -0.000 4.640 4.640 -0.000 0.000 0.374 71 D C 0.078 176.368 176.300 -0.017 0.000 1.187 71 D CA -0.006 53.883 54.000 -0.184 0.000 0.928 71 D CB -0.440 40.350 40.800 -0.018 0.000 1.402 71 D HN 0.277 nan 8.370 nan 0.000 0.478 72 K N 2.006 122.380 120.400 -0.044 0.000 2.273 72 K HA 0.370 4.690 4.320 -0.000 0.000 0.287 72 K C -2.625 173.968 176.600 -0.012 0.000 1.089 72 K CA -1.720 54.512 56.287 -0.092 0.000 0.909 72 K CB 1.024 33.335 32.500 -0.315 0.000 1.123 72 K HN -0.135 nan 8.250 nan 0.000 0.473 73 P HA -0.054 nan 4.420 nan 0.000 0.271 73 P C -1.521 175.637 177.300 -0.236 0.000 1.216 73 P CA 0.008 62.965 63.100 -0.239 0.000 0.776 73 P CB 0.256 31.908 31.700 -0.080 0.000 0.881 74 Y N 2.897 122.945 120.300 -0.421 0.000 2.464 74 Y HA 0.313 4.863 4.550 -0.000 0.000 0.326 74 Y C 0.100 175.904 175.900 -0.159 0.000 0.969 74 Y CA -0.464 57.495 58.100 -0.235 0.000 1.270 74 Y CB 0.366 38.736 38.460 -0.150 0.000 1.103 74 Y HN 0.335 nan 8.280 nan 0.000 0.491 75 T N 2.202 116.483 114.554 -0.455 0.000 2.898 75 T HA 0.355 4.705 4.350 -0.000 0.000 0.301 75 T C -0.520 173.927 174.700 -0.421 0.000 1.049 75 T CA -0.657 61.237 62.100 -0.344 0.000 1.095 75 T CB 1.566 70.300 68.868 -0.223 0.000 0.976 75 T HN 0.717 nan 8.240 nan 0.000 0.539 76 K N 0.649 120.928 120.400 -0.203 0.000 2.543 76 K HA 0.311 4.631 4.320 -0.000 0.000 0.255 76 K C -1.053 175.507 176.600 -0.068 0.000 0.934 76 K CA -0.792 55.419 56.287 -0.127 0.000 0.810 76 K CB 1.733 34.209 32.500 -0.040 0.000 1.315 76 K HN 0.578 nan 8.250 nan 0.000 0.433 77 K N 3.632 124.002 120.400 -0.051 0.000 2.249 77 K HA 0.180 4.500 4.320 -0.000 0.000 0.280 77 K C -1.903 174.687 176.600 -0.017 0.000 1.033 77 K CA -1.724 54.544 56.287 -0.032 0.000 0.946 77 K CB 0.933 33.416 32.500 -0.028 0.000 1.005 77 K HN 0.410 nan 8.250 nan 0.000 0.469 78 P HA 0.011 nan 4.420 nan 0.000 0.286 78 P C -0.457 176.842 177.300 -0.002 0.000 1.577 78 P CA 0.287 63.383 63.100 -0.005 0.000 0.805 78 P CB -0.288 31.409 31.700 -0.006 0.000 1.706 79 L N -3.544 117.677 121.223 -0.002 0.000 4.447 79 L HA -0.216 4.124 4.340 -0.000 0.000 0.400 79 L C 0.692 177.561 176.870 -0.002 0.000 1.110 79 L CA 0.600 55.440 54.840 -0.000 0.000 1.010 79 L CB -2.133 39.927 42.059 0.002 0.000 2.154 79 L HN 0.081 nan 8.230 nan 0.000 0.685 80 E N -0.280 119.917 120.200 -0.004 0.000 3.686 80 E HA 0.631 4.981 4.350 -0.000 0.000 0.357 80 E C 1.264 177.860 176.600 -0.006 0.000 0.562 80 E CA 0.481 56.879 56.400 -0.005 0.000 2.008 80 E CB 0.179 29.875 29.700 -0.006 0.000 2.161 80 E HN -0.030 nan 8.360 nan 0.000 0.464 81 V N -1.437 118.473 119.914 -0.007 0.000 3.177 81 V HA 0.421 4.541 4.120 -0.000 0.000 0.219 81 V C 0.611 176.700 176.094 -0.008 0.000 1.344 81 V CA -0.012 62.284 62.300 -0.007 0.000 1.324 81 V CB 0.455 32.274 31.823 -0.006 0.000 1.165 81 V HN 0.224 nan 8.190 nan 0.000 0.510 82 R N -1.557 118.937 120.500 -0.009 0.000 4.402 82 R HA 0.479 4.819 4.340 -0.000 0.000 0.242 82 R C -1.159 175.134 176.300 -0.012 0.000 0.924 82 R CA -0.487 55.606 56.100 -0.011 0.000 0.684 82 R CB 0.118 30.413 30.300 -0.009 0.000 1.928 82 R HN 0.134 nan 8.270 nan 0.000 0.368 83 M N 0.248 119.841 119.600 -0.011 0.000 3.053 83 M HA -0.052 4.428 4.480 -0.000 0.000 0.194 83 M C -0.180 176.112 176.300 -0.013 0.000 1.068 83 M CA 1.201 56.494 55.300 -0.011 0.000 0.775 83 M CB -0.956 31.637 32.600 -0.010 0.000 1.763 83 M HN 1.151 nan 8.290 nan 0.000 0.723 84 G N 0.717 109.508 108.800 -0.014 0.000 2.760 84 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.246 84 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.246 84 G C -0.612 174.276 174.900 -0.021 0.000 1.359 84 G CA -0.204 44.886 45.100 -0.016 0.000 0.861 84 G HN 0.756 nan 8.290 nan 0.000 0.541 85 K N 0.283 120.669 120.400 -0.024 0.000 2.118 85 K HA 0.561 4.881 4.320 -0.000 0.000 0.264 85 K C 1.250 177.825 176.600 -0.042 0.000 1.000 85 K CA 0.128 56.395 56.287 -0.033 0.000 0.929 85 K CB 0.411 32.891 32.500 -0.033 0.000 1.021 85 K HN 1.589 nan 8.250 nan 0.000 0.463 86 G N 2.968 111.733 108.800 -0.058 0.000 2.168 86 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.240 86 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.240 86 G C 0.649 175.513 174.900 -0.061 0.000 1.080 86 G CA 0.295 45.353 45.100 -0.070 0.000 0.877 86 G HN 0.878 nan 8.290 nan 0.000 0.446 87 K N 2.089 122.461 120.400 -0.047 0.000 2.107 87 K HA -0.027 4.293 4.320 -0.000 0.000 0.211 87 K C 1.430 178.001 176.600 -0.048 0.000 1.049 87 K CA 2.061 58.326 56.287 -0.036 0.000 0.927 87 K CB -0.764 31.720 32.500 -0.026 0.000 0.714 87 K HN 2.271 nan 8.250 nan 0.000 0.452 88 G N -1.232 107.526 108.800 -0.071 0.000 2.730 88 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.686 88 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.686 88 G C -0.027 174.808 174.900 -0.108 0.000 1.343 88 G CA 0.135 45.171 45.100 -0.107 0.000 0.826 88 G HN 0.635 nan 8.290 nan 0.000 0.582 89 N N -1.798 116.802 118.700 -0.166 0.000 3.921 89 N HA -0.382 4.358 4.740 -0.000 0.000 0.220 89 N C 1.786 177.239 175.510 -0.095 0.000 0.235 89 N CA 3.520 56.428 53.050 -0.235 0.000 2.805 89 N CB -1.367 36.977 38.487 -0.238 0.000 1.351 89 N HN 2.123 nan 8.380 nan 0.000 0.341 90 V N 0.152 120.036 119.914 -0.050 0.000 0.653 90 V HA -0.454 3.666 4.120 -0.000 0.000 0.092 90 V C 1.934 178.035 176.094 0.012 0.000 1.285 90 V CA 3.403 65.701 62.300 -0.004 0.000 3.217 90 V CB -1.559 30.270 31.823 0.012 0.000 0.450 90 V HN 0.863 nan 8.190 nan 0.000 0.444 91 E N 2.168 122.389 120.200 0.035 0.000 2.481 91 E HA 0.423 4.773 4.350 -0.000 0.000 0.195 91 E C 1.001 177.604 176.600 0.003 0.000 1.047 91 E CA 1.504 57.923 56.400 0.032 0.000 0.867 91 E CB 0.547 30.272 29.700 0.043 0.000 0.858 91 E HN 1.748 nan 8.360 nan 0.000 0.513 92 G N -0.538 108.220 108.800 -0.071 0.000 2.659 92 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.214 92 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.214 92 G C -1.060 173.505 174.900 -0.558 0.000 1.191 92 G CA -0.392 44.574 45.100 -0.223 0.000 1.141 92 G HN 0.128 nan 8.290 nan 0.000 0.581 93 Y N -0.107 120.167 120.300 -0.042 0.000 2.570 93 Y HA 0.702 5.252 4.550 -0.000 0.000 0.345 93 Y C 0.578 176.391 175.900 -0.143 0.000 1.014 93 Y CA -0.410 57.630 58.100 -0.100 0.000 1.063 93 Y CB 2.236 40.595 38.460 -0.168 0.000 1.272 93 Y HN 1.049 nan 8.280 nan 0.000 0.477 94 V N -0.970 118.921 119.914 -0.039 0.000 2.914 94 V HA 0.999 5.119 4.120 -0.000 0.000 0.314 94 V C -0.743 175.268 176.094 -0.139 0.000 1.084 94 V CA -1.306 60.940 62.300 -0.091 0.000 0.963 94 V CB 1.505 33.275 31.823 -0.090 0.000 1.025 94 V HN 0.983 nan 8.190 nan 0.000 0.432 95 A N 3.356 126.125 122.820 -0.086 0.000 2.249 95 A HA 0.718 5.038 4.320 -0.000 0.000 0.314 95 A C -0.116 177.473 177.584 0.007 0.000 1.290 95 A CA -0.604 51.388 52.037 -0.075 0.000 0.893 95 A CB 0.703 19.664 19.000 -0.066 0.000 1.165 95 A HN 1.363 nan 8.150 nan 0.000 0.530 96 V N 3.551 123.455 119.914 -0.016 0.000 2.475 96 V HA 0.062 4.182 4.120 -0.000 0.000 0.292 96 V C 0.137 176.292 176.094 0.102 0.000 1.003 96 V CA 0.459 62.829 62.300 0.117 0.000 1.120 96 V CB 0.484 32.349 31.823 0.069 0.000 0.937 96 V HN 0.538 nan 8.190 nan 0.000 0.476 97 V N 6.881 126.877 119.914 0.136 0.000 2.376 97 V HA 0.354 4.474 4.120 -0.000 0.000 0.287 97 V C 0.205 176.340 176.094 0.068 0.000 1.015 97 V CA -0.937 61.407 62.300 0.073 0.000 0.834 97 V CB 1.453 33.311 31.823 0.057 0.000 1.001 97 V HN 0.826 nan 8.190 nan 0.000 0.428 98 K N 5.956 126.384 120.400 0.047 0.000 2.098 98 K HA 0.459 4.779 4.320 -0.000 0.000 0.261 98 K C -2.536 174.076 176.600 0.021 0.000 0.987 98 K CA -1.802 54.506 56.287 0.036 0.000 0.916 98 K CB 1.121 33.640 32.500 0.032 0.000 1.039 98 K HN 0.342 nan 8.250 nan 0.000 0.455 99 P HA -0.103 nan 4.420 nan 0.000 0.262 99 P C 0.539 177.845 177.300 0.010 0.000 1.182 99 P CA 0.853 63.962 63.100 0.015 0.000 0.761 99 P CB 0.523 32.232 31.700 0.014 0.000 0.795 100 G N 2.298 111.104 108.800 0.010 0.000 2.232 100 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.226 100 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.226 100 G C 0.383 175.276 174.900 -0.011 0.000 0.996 100 G CA -0.042 45.061 45.100 0.005 0.000 0.626 100 G HN 0.765 nan 8.290 nan 0.000 0.509 101 R N 0.876 121.365 120.500 -0.018 0.000 2.640 101 R HA 0.414 4.754 4.340 -0.000 0.000 0.270 101 R C 0.379 176.659 176.300 -0.034 0.000 1.024 101 R CA 0.314 56.388 56.100 -0.042 0.000 1.085 101 R CB 0.519 30.796 30.300 -0.039 0.000 0.963 101 R HN 0.267 nan 8.270 nan 0.000 0.426 102 V N 7.954 127.834 119.914 -0.057 0.000 2.353 102 V HA 0.092 4.212 4.120 -0.000 0.000 0.264 102 V C 1.048 177.100 176.094 -0.070 0.000 1.049 102 V CA -0.148 62.136 62.300 -0.027 0.000 0.896 102 V CB 0.573 32.384 31.823 -0.020 0.000 1.025 102 V HN 0.932 nan 8.190 nan 0.000 0.475 103 M N 2.452 121.998 119.600 -0.090 0.000 2.428 103 M HA 0.494 4.974 4.480 -0.000 0.000 0.239 103 M C -0.522 175.324 176.300 -0.757 0.000 1.121 103 M CA 0.845 55.928 55.300 -0.362 0.000 1.019 103 M CB 0.264 32.663 32.600 -0.336 0.000 1.485 103 M HN 0.369 nan 8.290 nan 0.000 0.484 104 F N 0.471 120.468 119.950 0.079 0.000 2.622 104 F HA 0.467 4.994 4.527 -0.000 0.000 0.318 104 F C -0.686 175.201 175.800 0.145 0.000 1.135 104 F CA -0.893 57.172 58.000 0.109 0.000 1.015 104 F CB 1.720 40.772 39.000 0.088 0.000 1.275 104 F HN -0.047 nan 8.300 nan 0.000 0.457 105 E N 2.065 122.497 120.200 0.387 0.000 2.256 105 E HA 0.769 5.119 4.350 -0.000 0.000 0.267 105 E C -1.313 175.558 176.600 0.451 0.000 0.892 105 E CA -1.191 55.416 56.400 0.346 0.000 0.775 105 E CB 3.211 33.042 29.700 0.219 0.000 1.207 105 E HN 0.372 nan 8.360 nan 0.000 0.420 106 V N -1.248 118.905 119.914 0.399 0.000 2.919 106 V HA 0.993 5.113 4.120 -0.000 0.000 0.316 106 V C -0.424 175.894 176.094 0.374 0.000 1.077 106 V CA -0.843 61.705 62.300 0.414 0.000 0.977 106 V CB 1.481 33.541 31.823 0.394 0.000 1.039 106 V HN 0.777 nan 8.190 nan 0.000 0.441 107 A N 0.699 123.714 122.820 0.326 0.000 2.587 107 A HA 0.864 5.184 4.320 -0.000 0.000 0.293 107 A C 0.535 178.192 177.584 0.123 0.000 1.087 107 A CA -0.231 51.954 52.037 0.247 0.000 0.692 107 A CB 1.215 20.422 19.000 0.344 0.000 1.291 107 A HN 2.684 nan 8.150 nan 0.000 0.407 108 G N -0.770 108.086 108.800 0.093 0.000 2.225 108 G HA2 0.155 4.115 3.960 -0.000 0.000 0.264 108 G HA3 0.155 4.115 3.960 -0.000 0.000 0.264 108 G C -0.049 174.834 174.900 -0.027 0.000 1.060 108 G CA 0.500 45.616 45.100 0.026 0.000 0.833 108 G HN 1.925 nan 8.290 nan 0.000 0.498 109 V N -1.607 118.325 119.914 0.030 0.000 3.147 109 V HA 0.734 4.854 4.120 -0.000 0.000 0.306 109 V C 0.758 176.906 176.094 0.090 0.000 1.209 109 V CA -0.597 61.708 62.300 0.008 0.000 1.023 109 V CB 1.407 33.187 31.823 -0.071 0.000 1.059 109 V HN 0.705 nan 8.190 nan 0.000 0.435 110 T N -0.220 114.369 114.554 0.059 0.000 2.908 110 T HA 0.055 4.405 4.350 -0.000 0.000 0.325 110 T C 1.156 175.865 174.700 0.014 0.000 1.092 110 T CA 0.678 62.814 62.100 0.059 0.000 1.125 110 T CB 0.549 69.441 68.868 0.040 0.000 1.016 110 T HN 1.109 nan 8.240 nan 0.000 0.550 111 E N 1.427 121.607 120.200 -0.033 0.000 2.150 111 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 111 E C 1.639 178.090 176.600 -0.248 0.000 0.985 111 E CA 1.247 57.427 56.400 -0.366 0.000 0.814 111 E CB -0.262 29.290 29.700 -0.246 0.000 0.752 111 E HN 0.885 nan 8.360 nan 0.000 0.466 112 E N 0.292 120.441 120.200 -0.086 0.000 2.510 112 E HA -0.173 4.177 4.350 -0.000 0.000 0.202 112 E C 1.661 178.273 176.600 0.019 0.000 1.072 112 E CA 0.659 57.039 56.400 -0.033 0.000 0.883 112 E CB -0.034 29.668 29.700 0.002 0.000 0.818 112 E HN 0.504 nan 8.360 nan 0.000 0.548 113 Q N -0.085 119.738 119.800 0.039 0.000 2.619 113 Q HA 0.196 4.536 4.340 -0.000 0.000 0.230 113 Q C 2.232 178.346 176.000 0.190 0.000 0.871 113 Q CA 0.497 56.415 55.803 0.192 0.000 0.934 113 Q CB 0.105 28.978 28.738 0.225 0.000 1.183 113 Q HN 0.275 nan 8.270 nan 0.000 0.631 114 A N 1.241 124.118 122.820 0.095 0.000 1.917 114 A HA -0.262 4.058 4.320 -0.000 0.000 0.219 114 A C 2.081 179.641 177.584 -0.040 0.000 1.182 114 A CA 1.779 53.880 52.037 0.107 0.000 0.633 114 A CB -0.556 18.471 19.000 0.045 0.000 0.819 114 A HN 0.347 nan 8.150 nan 0.000 0.448 115 M N -0.791 118.696 119.600 -0.189 0.000 2.088 115 M HA -0.239 4.241 4.480 -0.000 0.000 0.256 115 M C 2.009 178.214 176.300 -0.158 0.000 1.071 115 M CA 2.498 57.693 55.300 -0.174 0.000 1.097 115 M CB -0.265 32.225 32.600 -0.183 0.000 1.315 115 M HN 0.541 nan 8.290 nan 0.000 0.406 116 E N -0.278 119.808 120.200 -0.189 0.000 2.000 116 E HA -0.175 4.175 4.350 -0.000 0.000 0.199 116 E C 1.825 178.120 176.600 -0.509 0.000 1.011 116 E CA 2.093 58.274 56.400 -0.365 0.000 0.836 116 E CB -0.706 28.689 29.700 -0.508 0.000 0.778 116 E HN 0.491 nan 8.360 nan 0.000 0.462 117 A N 0.874 123.308 122.820 -0.643 0.000 1.916 117 A HA -0.318 4.002 4.320 -0.000 0.000 0.224 117 A C 2.437 179.855 177.584 -0.276 0.000 1.366 117 A CA 2.445 54.225 52.037 -0.428 0.000 0.692 117 A CB -1.400 17.498 19.000 -0.171 0.000 0.841 117 A HN 0.422 nan 8.150 nan 0.000 0.480 118 L N -1.646 119.482 121.223 -0.158 0.000 2.131 118 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 118 L C 2.873 179.637 176.870 -0.177 0.000 1.092 118 L CA 1.841 56.609 54.840 -0.120 0.000 0.759 118 L CB -0.498 41.550 42.059 -0.019 0.000 0.903 118 L HN 0.569 nan 8.230 nan 0.000 0.435 119 R N 0.396 120.770 120.500 -0.210 0.000 2.066 119 R HA -0.156 4.184 4.340 -0.000 0.000 0.232 119 R C 2.260 178.376 176.300 -0.307 0.000 1.131 119 R CA 1.217 57.160 56.100 -0.261 0.000 0.955 119 R CB 0.009 30.179 30.300 -0.217 0.000 0.851 119 R HN 0.173 nan 8.270 nan 0.000 0.432 120 I N 1.414 121.843 120.570 -0.234 0.000 2.264 120 I HA -0.206 3.964 4.170 -0.000 0.000 0.248 120 I C 2.503 178.532 176.117 -0.146 0.000 1.111 120 I CA 1.413 62.631 61.300 -0.137 0.000 1.382 120 I CB -1.636 36.268 38.000 -0.160 0.000 1.060 120 I HN 0.266 nan 8.210 nan 0.000 0.418 121 A N 1.046 123.731 122.820 -0.224 0.000 1.855 121 A HA -0.064 4.256 4.320 -0.000 0.000 0.215 121 A C 2.516 179.978 177.584 -0.202 0.000 1.191 121 A CA 1.713 53.594 52.037 -0.261 0.000 0.613 121 A CB -1.427 17.330 19.000 -0.405 0.000 0.829 121 A HN 0.406 nan 8.150 nan 0.000 0.442 122 G N -1.680 106.989 108.800 -0.218 0.000 2.516 122 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.221 122 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.221 122 G C 1.391 176.193 174.900 -0.163 0.000 1.107 122 G CA 1.196 46.185 45.100 -0.184 0.000 0.747 122 G HN 0.652 nan 8.290 nan 0.000 0.567 123 H N 0.410 119.444 119.070 -0.061 0.000 2.448 123 H HA 0.091 4.647 4.556 -0.000 0.000 0.292 123 H C 2.258 177.560 175.328 -0.043 0.000 1.035 123 H CA 0.919 56.938 56.048 -0.047 0.000 1.349 123 H CB 0.215 29.945 29.762 -0.053 0.000 1.425 123 H HN 0.183 nan 8.280 nan 0.000 0.539 124 K N 0.878 121.309 120.400 0.051 0.000 2.283 124 K HA 0.041 4.361 4.320 -0.000 0.000 0.202 124 K C 0.782 177.393 176.600 0.019 0.000 1.048 124 K CA 0.250 56.545 56.287 0.012 0.000 0.948 124 K CB -0.163 32.317 32.500 -0.034 0.000 0.742 124 K HN 0.242 nan 8.250 nan 0.000 0.458 125 L N 3.785 125.021 121.223 0.021 0.000 2.290 125 L HA 0.156 4.496 4.340 -0.000 0.000 0.284 125 L C -1.664 175.231 176.870 0.041 0.000 1.078 125 L CA -1.622 53.245 54.840 0.045 0.000 0.815 125 L CB 0.941 43.043 42.059 0.071 0.000 1.162 125 L HN -0.154 nan 8.230 nan 0.000 0.435 126 P HA 0.126 nan 4.420 nan 0.000 0.261 126 P C -0.604 176.707 177.300 0.020 0.000 1.650 126 P CA 0.536 63.648 63.100 0.020 0.000 0.846 126 P CB -0.381 31.323 31.700 0.007 0.000 1.758 127 I N -3.154 117.433 120.570 0.029 0.000 3.066 127 I HA 0.402 4.572 4.170 -0.000 0.000 0.307 127 I C -0.377 175.754 176.117 0.025 0.000 1.366 127 I CA -1.634 59.681 61.300 0.024 0.000 0.972 127 I CB 1.908 39.925 38.000 0.029 0.000 1.307 127 I HN -0.342 nan 8.210 nan 0.000 0.470 128 K N 2.043 122.454 120.400 0.019 0.000 2.298 128 K HA 0.526 4.846 4.320 -0.000 0.000 0.280 128 K C -0.390 176.218 176.600 0.014 0.000 1.032 128 K CA -0.207 56.089 56.287 0.015 0.000 0.958 128 K CB 1.285 33.793 32.500 0.014 0.000 0.978 128 K HN 0.832 nan 8.250 nan 0.000 0.472 129 T N -0.542 114.014 114.554 0.004 0.000 2.903 129 T HA 0.379 4.729 4.350 -0.000 0.000 0.299 129 T C -0.766 173.937 174.700 0.006 0.000 1.093 129 T CA -1.074 61.033 62.100 0.012 0.000 1.002 129 T CB 2.107 70.984 68.868 0.014 0.000 1.127 129 T HN 0.418 nan 8.240 nan 0.000 0.488 130 K N 1.719 122.133 120.400 0.023 0.000 2.156 130 K HA 0.665 4.985 4.320 -0.000 0.000 0.254 130 K C -0.707 175.918 176.600 0.042 0.000 0.950 130 K CA -1.041 55.263 56.287 0.027 0.000 0.849 130 K CB 1.193 33.713 32.500 0.034 0.000 1.100 130 K HN 0.661 nan 8.250 nan 0.000 0.434 131 I N 2.814 123.410 120.570 0.043 0.000 2.577 131 I HA 0.389 4.559 4.170 -0.000 0.000 0.305 131 I C -0.435 175.745 176.117 0.105 0.000 0.986 131 I CA -1.192 60.153 61.300 0.073 0.000 1.189 131 I CB 1.825 39.853 38.000 0.047 0.000 1.355 131 I HN 0.263 nan 8.210 nan 0.000 0.476 132 V N 3.342 123.349 119.914 0.155 0.000 2.971 132 V HA 0.536 4.656 4.120 -0.000 0.000 0.309 132 V C -0.215 176.001 176.094 0.204 0.000 1.130 132 V CA -1.011 61.380 62.300 0.152 0.000 0.964 132 V CB 2.029 33.917 31.823 0.108 0.000 1.029 132 V HN 0.697 nan 8.190 nan 0.000 0.427 133 R N 0.418 121.000 120.500 0.137 0.000 2.603 133 R HA 0.642 4.982 4.340 -0.000 0.000 0.231 133 R C 0.316 176.580 176.300 -0.060 0.000 1.263 133 R CA -0.717 55.376 56.100 -0.011 0.000 1.102 133 R CB 1.233 31.551 30.300 0.031 0.000 1.527 133 R HN 0.681 nan 8.270 nan 0.000 0.554 134 R N -0.064 120.359 120.500 -0.128 0.000 1.961 134 R HA 0.126 4.466 4.340 -0.000 0.000 0.114 134 R C 0.015 176.289 176.300 -0.044 0.000 1.571 134 R CA -0.475 55.580 56.100 -0.076 0.000 1.654 134 R CB 0.081 30.312 30.300 -0.114 0.000 1.262 134 R HN 0.662 nan 8.270 nan 0.000 0.547 135 D N -0.437 119.929 120.400 -0.057 0.000 3.043 135 D HA -0.281 4.359 4.640 -0.000 0.000 0.215 135 D C 0.569 176.843 176.300 -0.042 0.000 1.165 135 D CA 1.282 55.252 54.000 -0.051 0.000 0.953 135 D CB -0.387 40.388 40.800 -0.042 0.000 1.115 135 D HN 0.500 nan 8.370 nan 0.000 0.392 136 A N -0.058 122.751 122.820 -0.018 0.000 2.712 136 A HA 0.131 4.451 4.320 -0.000 0.000 0.211 136 A C 0.588 178.161 177.584 -0.019 0.000 1.877 136 A CA 0.219 52.259 52.037 0.005 0.000 0.686 136 A CB -0.521 18.513 19.000 0.057 0.000 1.308 136 A HN 0.189 nan 8.150 nan 0.000 0.498 137 Y N 1.614 121.864 120.300 -0.084 0.000 2.436 137 Y HA 0.430 4.980 4.550 -0.000 0.000 0.336 137 Y C -0.657 175.074 175.900 -0.282 0.000 1.049 137 Y CA -0.002 57.991 58.100 -0.178 0.000 1.294 137 Y CB 0.205 38.545 38.460 -0.201 0.000 1.179 137 Y HN 0.586 nan 8.280 nan 0.000 0.520 138 D N 2.149 122.156 120.400 -0.655 0.000 3.009 138 D HA 0.220 4.860 4.640 -0.000 0.000 0.318 138 D C -1.189 174.727 176.300 -0.640 0.000 1.273 138 D CA -0.779 52.936 54.000 -0.474 0.000 1.001 138 D CB 0.900 41.540 40.800 -0.267 0.000 1.411 138 D HN 0.517 nan 8.370 nan 0.000 0.577 139 E N -0.011 119.983 120.200 -0.345 0.000 4.170 139 E HA 0.571 4.921 4.350 -0.000 0.000 0.215 139 E C -1.445 175.049 176.600 -0.178 0.000 1.119 139 E CA -0.256 55.986 56.400 -0.263 0.000 1.396 139 E CB 0.546 30.151 29.700 -0.158 0.000 1.182 139 E HN 0.415 nan 8.360 nan 0.000 0.438 140 A N 0.701 123.412 122.820 -0.181 0.000 2.392 140 A HA 0.748 5.068 4.320 -0.000 0.000 0.283 140 A C -0.420 177.100 177.584 -0.107 0.000 1.197 140 A CA -0.486 51.475 52.037 -0.126 0.000 0.895 140 A CB 1.632 20.562 19.000 -0.117 0.000 1.400 140 A HN 0.308 nan 8.150 nan 0.000 0.461 141 Q N 0.000 119.751 119.800 -0.082 0.000 2.315 141 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 141 Q CA 0.000 55.762 55.803 -0.068 0.000 1.022 141 Q CB 0.000 28.704 28.738 -0.057 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481