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 2oug_1_A DATA FIRST_RESID 2 DATA SEQUENCE QSWYLLYCKR GQLQRAQEHL ERQAVNCLAP MITLEKIVRG KRTAVSEPLF DATA SEQUENCE PNYLFVEFDP EVIHTTTINA TRGVSHFVRF GASPAIVPSA VIHQLSVYKX DATA SEQUENCE XXXXXXXXXX XXXKVIITEG AFEGFQAIFT EPDGEARSML LLNLINKEIK DATA SEQUENCE HSVKN 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.919 176.000 -0.135 0.000 1.003 2 Q CA 0.000 55.740 55.803 -0.105 0.000 1.022 2 Q CB 0.000 28.675 28.738 -0.105 0.000 1.108 3 S N -0.002 115.589 115.700 -0.182 0.000 2.627 3 S HA 0.739 5.210 4.470 0.002 0.000 0.283 3 S C -1.088 173.342 174.600 -0.283 0.000 1.127 3 S CA -0.919 57.162 58.200 -0.198 0.000 0.863 3 S CB 1.514 64.594 63.200 -0.199 0.000 1.121 3 S HN 0.498 nan 8.310 nan 0.000 0.479 4 W N 0.408 121.625 121.300 -0.139 0.000 2.303 4 W HA 0.662 5.324 4.660 0.003 0.000 0.334 4 W C -0.851 175.575 176.519 -0.156 0.000 1.197 4 W CA 0.047 57.387 57.345 -0.008 0.000 1.262 4 W CB 0.687 30.076 29.460 -0.119 0.000 1.153 4 W HN 0.633 nan 8.180 nan 0.000 0.596 5 Y N 1.083 121.791 120.300 0.679 0.000 2.597 5 Y HA 0.499 5.049 4.550 0.001 0.000 0.340 5 Y C -0.755 175.382 175.900 0.394 0.000 1.097 5 Y CA -1.292 57.143 58.100 0.559 0.000 1.037 5 Y CB 1.370 40.300 38.460 0.784 0.000 1.305 5 Y HN 0.075 nan 8.280 nan 0.000 0.463 6 L N 3.660 125.115 121.223 0.386 0.000 2.295 6 L HA 0.541 4.882 4.340 0.002 0.000 0.281 6 L C -1.377 175.527 176.870 0.057 0.000 1.018 6 L CA -0.429 54.420 54.840 0.016 0.000 0.841 6 L CB 0.530 42.491 42.059 -0.162 0.000 1.218 6 L HN 0.519 nan 8.230 nan 0.000 0.424 7 L N 3.983 125.169 121.223 -0.063 0.000 2.334 7 L HA 0.395 4.736 4.340 0.002 0.000 0.275 7 L C -0.950 175.799 176.870 -0.202 0.000 1.036 7 L CA -0.697 53.995 54.840 -0.247 0.000 0.807 7 L CB 1.608 43.450 42.059 -0.363 0.000 1.231 7 L HN 0.423 nan 8.230 nan 0.000 0.438 8 Y N 1.614 121.582 120.300 -0.552 0.000 2.360 8 Y HA 0.468 5.019 4.550 0.001 0.000 0.337 8 Y C -0.421 175.181 175.900 -0.498 0.000 1.039 8 Y CA -0.637 57.055 58.100 -0.680 0.000 1.109 8 Y CB 1.387 39.244 38.460 -1.006 0.000 1.201 8 Y HN 0.555 nan 8.280 nan 0.000 0.458 9 C N 5.337 124.121 119.300 -0.859 0.000 2.454 9 C HA 0.465 4.926 4.460 0.002 0.000 0.336 9 C C -0.297 174.422 174.990 -0.452 0.000 1.189 9 C CA -1.317 57.407 59.018 -0.491 0.000 1.877 9 C CB 1.296 28.828 27.740 -0.348 0.000 2.348 9 C HN 0.829 nan 8.230 nan 0.000 0.508 10 K N 0.859 121.144 120.400 -0.192 0.000 2.397 10 K HA 0.001 4.322 4.320 0.002 0.000 0.265 10 K C 1.378 177.908 176.600 -0.118 0.000 0.982 10 K CA 0.067 56.301 56.287 -0.088 0.000 0.931 10 K CB 0.476 32.948 32.500 -0.046 0.000 0.943 10 K HN 0.675 nan 8.250 nan 0.000 0.501 11 R N 1.187 121.656 120.500 -0.051 0.000 2.270 11 R HA -0.260 4.081 4.340 0.002 0.000 0.260 11 R C 1.135 177.399 176.300 -0.060 0.000 1.127 11 R CA 2.435 58.511 56.100 -0.041 0.000 0.969 11 R CB -0.451 29.845 30.300 -0.007 0.000 0.918 11 R HN 0.836 nan 8.270 nan 0.000 0.455 12 G N -2.036 106.729 108.800 -0.057 0.000 4.299 12 G HA2 0.100 4.061 3.960 0.002 0.000 0.290 12 G HA3 0.100 4.061 3.960 0.002 0.000 0.290 12 G C 0.071 174.938 174.900 -0.056 0.000 1.019 12 G CA -0.332 44.737 45.100 -0.052 0.000 0.790 12 G HN 0.295 nan 8.290 nan 0.000 0.452 13 Q N 0.231 119.986 119.800 -0.075 0.000 2.220 13 Q HA 0.285 4.626 4.340 0.002 0.000 0.205 13 Q C 1.929 177.880 176.000 -0.082 0.000 0.865 13 Q CA -0.349 55.412 55.803 -0.071 0.000 0.960 13 Q CB 0.797 29.491 28.738 -0.074 0.000 1.097 13 Q HN 0.520 nan 8.270 nan 0.000 0.493 14 L N 0.794 121.960 121.223 -0.095 0.000 2.012 14 L HA -0.290 4.051 4.340 0.002 0.000 0.210 14 L C 2.515 179.360 176.870 -0.042 0.000 1.073 14 L CA 1.649 56.436 54.840 -0.088 0.000 0.748 14 L CB -0.005 42.002 42.059 -0.086 0.000 0.891 14 L HN 0.198 nan 8.230 nan 0.000 0.431 15 Q N 0.475 120.259 119.800 -0.027 0.000 2.061 15 Q HA -0.247 4.094 4.340 0.002 0.000 0.204 15 Q C 2.260 178.258 176.000 -0.003 0.000 0.984 15 Q CA 2.037 57.836 55.803 -0.006 0.000 0.846 15 Q CB -0.244 28.491 28.738 -0.005 0.000 0.902 15 Q HN 0.445 nan 8.270 nan 0.000 0.421 16 R N -0.526 119.967 120.500 -0.013 0.000 2.081 16 R HA -0.047 4.294 4.340 0.002 0.000 0.235 16 R C 2.250 178.553 176.300 0.004 0.000 1.131 16 R CA 1.183 57.281 56.100 -0.003 0.000 0.960 16 R CB -0.580 29.711 30.300 -0.015 0.000 0.856 16 R HN 0.334 nan 8.270 nan 0.000 0.436 17 A N 1.162 123.965 122.820 -0.028 0.000 1.902 17 A HA -0.247 4.074 4.320 0.002 0.000 0.217 17 A C 2.139 179.731 177.584 0.013 0.000 1.181 17 A CA 1.401 53.414 52.037 -0.041 0.000 0.623 17 A CB -0.530 18.411 19.000 -0.098 0.000 0.818 17 A HN 0.369 nan 8.150 nan 0.000 0.443 18 Q N -0.327 119.481 119.800 0.013 0.000 2.096 18 Q HA -0.246 4.095 4.340 0.002 0.000 0.204 18 Q C 1.926 177.957 176.000 0.051 0.000 0.982 18 Q CA 1.955 57.781 55.803 0.038 0.000 0.850 18 Q CB -0.162 28.603 28.738 0.045 0.000 0.901 18 Q HN 0.799 nan 8.270 nan 0.000 0.422 19 E N -0.864 119.364 120.200 0.047 0.000 2.058 19 E HA -0.268 4.083 4.350 0.002 0.000 0.194 19 E C 1.892 178.520 176.600 0.048 0.000 0.997 19 E CA 1.390 57.814 56.400 0.041 0.000 0.801 19 E CB -0.258 29.462 29.700 0.033 0.000 0.746 19 E HN 0.521 nan 8.360 nan 0.000 0.450 20 H N 0.908 119.962 119.070 -0.028 0.000 2.267 20 H HA -0.094 4.463 4.556 0.002 0.000 0.297 20 H C 2.025 177.327 175.328 -0.044 0.000 1.080 20 H CA 1.745 57.771 56.048 -0.037 0.000 1.278 20 H CB -0.136 29.597 29.762 -0.049 0.000 1.365 20 H HN 0.024 nan 8.280 nan 0.000 0.489 21 L N 0.302 121.617 121.223 0.154 0.000 2.353 21 L HA -0.119 4.222 4.340 0.002 0.000 0.220 21 L C 2.066 178.933 176.870 -0.006 0.000 1.133 21 L CA 1.202 56.077 54.840 0.059 0.000 0.798 21 L CB -0.280 41.788 42.059 0.016 0.000 0.922 21 L HN 0.498 nan 8.230 nan 0.000 0.445 22 E N -0.464 119.735 120.200 -0.002 0.000 2.216 22 E HA -0.027 4.324 4.350 0.002 0.000 0.192 22 E C 2.179 178.757 176.600 -0.036 0.000 0.973 22 E CA 0.035 56.433 56.400 -0.004 0.000 0.851 22 E CB 0.162 29.873 29.700 0.019 0.000 0.804 22 E HN 0.376 nan 8.360 nan 0.000 0.477 23 R N 1.141 121.596 120.500 -0.076 0.000 2.120 23 R HA -0.013 4.328 4.340 0.002 0.000 0.234 23 R C 1.302 177.529 176.300 -0.123 0.000 1.123 23 R CA 0.663 56.701 56.100 -0.104 0.000 0.975 23 R CB -0.414 29.795 30.300 -0.152 0.000 0.866 23 R HN 0.273 nan 8.270 nan 0.000 0.446 24 Q N -0.542 119.161 119.800 -0.161 0.000 2.312 24 Q HA 0.303 4.644 4.340 0.002 0.000 0.236 24 Q C 0.588 176.555 176.000 -0.055 0.000 0.965 24 Q CA -0.084 55.647 55.803 -0.119 0.000 0.894 24 Q CB 1.330 29.986 28.738 -0.137 0.000 1.225 24 Q HN 0.186 nan 8.270 nan 0.000 0.478 25 A N 2.161 124.964 122.820 -0.028 0.000 2.259 25 A HA 0.019 4.340 4.320 0.002 0.000 0.212 25 A C 0.429 178.018 177.584 0.009 0.000 1.178 25 A CA 0.183 52.217 52.037 -0.004 0.000 0.734 25 A CB -0.342 18.664 19.000 0.010 0.000 0.774 25 A HN 0.428 nan 8.150 nan 0.000 0.481 26 V N 1.829 121.743 119.914 -0.000 0.000 2.740 26 V HA 0.037 4.158 4.120 0.002 0.000 0.303 26 V C -0.106 176.004 176.094 0.026 0.000 1.054 26 V CA -0.570 61.737 62.300 0.012 0.000 1.106 26 V CB 0.355 32.147 31.823 -0.051 0.000 0.957 26 V HN 0.475 nan 8.190 nan 0.000 0.486 27 N N 2.588 121.300 118.700 0.020 0.000 2.455 27 N HA 0.422 5.163 4.740 0.002 0.000 0.280 27 N C -0.605 175.006 175.510 0.168 0.000 1.055 27 N CA -0.276 52.813 53.050 0.065 0.000 0.961 27 N CB 1.300 39.803 38.487 0.025 0.000 1.121 27 N HN 0.683 nan 8.380 nan 0.000 0.476 28 C N 1.681 121.116 119.300 0.226 0.000 2.529 28 C HA 0.694 5.155 4.460 0.002 0.000 0.329 28 C C -0.090 175.104 174.990 0.340 0.000 1.194 28 C CA -0.839 58.360 59.018 0.301 0.000 1.779 28 C CB 0.726 28.577 27.740 0.184 0.000 2.322 28 C HN 0.664 nan 8.230 nan 0.000 0.500 29 L N 2.177 123.628 121.223 0.379 0.000 2.555 29 L HA 0.689 5.030 4.340 0.002 0.000 0.264 29 L C -0.452 176.577 176.870 0.265 0.000 0.972 29 L CA -0.123 54.864 54.840 0.245 0.000 0.876 29 L CB 0.905 43.015 42.059 0.085 0.000 1.216 29 L HN 0.833 nan 8.230 nan 0.000 0.415 30 A N 5.718 128.656 122.820 0.196 0.000 2.938 30 A HA 0.793 5.114 4.320 0.002 0.000 0.344 30 A C -2.513 175.152 177.584 0.135 0.000 1.142 30 A CA -1.175 50.991 52.037 0.215 0.000 0.841 30 A CB -0.457 18.645 19.000 0.171 0.000 1.083 30 A HN 0.581 nan 8.150 nan 0.000 0.479 31 P HA 0.193 nan 4.420 nan 0.000 0.266 31 P C -0.104 177.204 177.300 0.013 0.000 1.193 31 P CA 0.394 63.517 63.100 0.038 0.000 0.770 31 P CB 0.379 32.093 31.700 0.024 0.000 0.836 32 M N 2.039 121.627 119.600 -0.020 0.000 2.598 32 M HA 0.481 4.962 4.480 0.002 0.000 0.317 32 M C -0.349 175.904 176.300 -0.077 0.000 1.179 32 M CA -0.607 54.669 55.300 -0.040 0.000 0.936 32 M CB 1.881 34.465 32.600 -0.027 0.000 1.713 32 M HN 0.238 nan 8.290 nan 0.000 0.460 33 I N 1.561 122.077 120.570 -0.090 0.000 2.465 33 I HA 0.275 4.446 4.170 0.002 0.000 0.291 33 I C -0.449 175.609 176.117 -0.099 0.000 1.014 33 I CA -0.253 60.975 61.300 -0.120 0.000 1.093 33 I CB 2.516 40.446 38.000 -0.116 0.000 1.267 33 I HN 0.606 nan 8.210 nan 0.000 0.431 34 T N 7.666 122.151 114.554 -0.115 0.000 2.727 34 T HA 0.520 4.871 4.350 0.002 0.000 0.298 34 T C -0.032 174.617 174.700 -0.084 0.000 0.942 34 T CA -0.177 61.871 62.100 -0.087 0.000 0.997 34 T CB 0.526 69.342 68.868 -0.087 0.000 0.917 34 T HN 0.309 nan 8.240 nan 0.000 0.487 35 L N 2.488 123.675 121.223 -0.060 0.000 2.333 35 L HA 0.463 4.804 4.340 0.002 0.000 0.263 35 L C 0.115 176.964 176.870 -0.035 0.000 1.014 35 L CA -0.961 53.850 54.840 -0.049 0.000 0.820 35 L CB 2.238 44.275 42.059 -0.038 0.000 1.352 35 L HN 0.523 nan 8.230 nan 0.000 0.421 36 E N 3.213 123.395 120.200 -0.030 0.000 1.993 36 E HA 0.200 4.551 4.350 0.002 0.000 0.271 36 E C -0.908 175.682 176.600 -0.015 0.000 1.008 36 E CA -0.259 56.127 56.400 -0.022 0.000 0.814 36 E CB 1.509 31.196 29.700 -0.022 0.000 1.098 36 E HN 0.271 nan 8.360 nan 0.000 0.407 37 K N 3.209 123.601 120.400 -0.013 0.000 2.281 37 K HA 0.412 4.733 4.320 0.002 0.000 0.242 37 K C -0.555 176.041 176.600 -0.006 0.000 0.971 37 K CA -0.826 55.456 56.287 -0.008 0.000 0.834 37 K CB 1.281 33.777 32.500 -0.006 0.000 1.181 37 K HN 0.318 nan 8.250 nan 0.000 0.435 38 I N 3.754 124.322 120.570 -0.003 0.000 2.363 38 I HA -0.020 4.151 4.170 0.002 0.000 0.292 38 I C 0.999 177.115 176.117 -0.002 0.000 1.075 38 I CA -0.269 61.030 61.300 -0.002 0.000 1.333 38 I CB 1.250 39.249 38.000 -0.001 0.000 1.415 38 I HN 0.513 nan 8.210 nan 0.000 0.502 39 V N 6.568 126.480 119.914 -0.003 0.000 2.284 39 V HA 0.044 4.166 4.120 0.002 0.000 0.236 39 V C 1.099 177.193 176.094 -0.001 0.000 1.044 39 V CA 1.105 63.403 62.300 -0.002 0.000 1.019 39 V CB -0.179 31.642 31.823 -0.004 0.000 0.657 39 V HN 0.652 nan 8.190 nan 0.000 0.465 40 R N -0.782 119.717 120.500 -0.002 0.000 2.644 40 R HA 0.406 4.747 4.340 0.002 0.000 0.271 40 R C 0.759 177.058 176.300 -0.001 0.000 1.687 40 R CA 0.546 56.645 56.100 -0.001 0.000 1.655 40 R CB 0.777 31.076 30.300 -0.001 0.000 1.285 40 R HN 0.629 nan 8.270 nan 0.000 0.643 41 G N 1.293 110.092 108.800 -0.001 0.000 2.257 41 G HA2 -0.374 3.587 3.960 0.002 0.000 0.267 41 G HA3 -0.374 3.587 3.960 0.002 0.000 0.267 41 G C 0.222 175.121 174.900 -0.002 0.000 0.984 41 G CA 0.621 45.720 45.100 -0.001 0.000 0.626 41 G HN 0.363 nan 8.290 nan 0.000 0.540 42 K N -0.162 120.236 120.400 -0.003 0.000 2.156 42 K HA 0.569 4.890 4.320 0.002 0.000 0.254 42 K C 0.501 177.098 176.600 -0.005 0.000 0.950 42 K CA -0.863 55.422 56.287 -0.004 0.000 0.849 42 K CB 0.972 33.469 32.500 -0.004 0.000 1.100 42 K HN 0.075 nan 8.250 nan 0.000 0.434 43 R N 1.947 122.443 120.500 -0.006 0.000 3.701 43 R HA 0.109 4.450 4.340 0.002 0.000 0.210 43 R C -0.731 175.563 176.300 -0.010 0.000 1.598 43 R CA 0.020 56.115 56.100 -0.008 0.000 1.427 43 R CB -0.167 30.128 30.300 -0.008 0.000 1.339 43 R HN 0.549 nan 8.270 nan 0.000 0.720 44 T N 1.388 115.936 114.554 -0.009 0.000 2.817 44 T HA 0.274 4.625 4.350 0.002 0.000 0.293 44 T C 0.347 175.038 174.700 -0.014 0.000 0.964 44 T CA -0.485 61.609 62.100 -0.011 0.000 1.085 44 T CB 1.552 70.414 68.868 -0.009 0.000 0.921 44 T HN 0.448 nan 8.240 nan 0.000 0.502 45 A N 3.440 126.249 122.820 -0.017 0.000 2.498 45 A HA 0.527 4.848 4.320 0.002 0.000 0.239 45 A C 0.061 177.632 177.584 -0.021 0.000 1.068 45 A CA -0.260 51.764 52.037 -0.022 0.000 0.766 45 A CB 0.040 19.025 19.000 -0.025 0.000 1.003 45 A HN 0.694 nan 8.150 nan 0.000 0.497 46 V N 1.048 120.947 119.914 -0.025 0.000 3.102 46 V HA 0.708 4.829 4.120 0.002 0.000 0.312 46 V C 0.102 176.178 176.094 -0.030 0.000 1.135 46 V CA -0.508 61.779 62.300 -0.023 0.000 1.022 46 V CB 2.303 34.115 31.823 -0.018 0.000 1.056 46 V HN 0.964 nan 8.190 nan 0.000 0.436 47 S N 1.361 117.045 115.700 -0.027 0.000 2.707 47 S HA 0.673 5.144 4.470 0.002 0.000 0.312 47 S C -0.871 173.715 174.600 -0.024 0.000 1.116 47 S CA -0.554 57.627 58.200 -0.032 0.000 1.078 47 S CB 0.568 63.751 63.200 -0.029 0.000 0.997 47 S HN 0.814 nan 8.310 nan 0.000 0.477 48 E N 4.106 124.289 120.200 -0.028 0.000 2.339 48 E HA 0.612 4.963 4.350 0.002 0.000 0.262 48 E C -2.978 173.608 176.600 -0.023 0.000 0.934 48 E CA -2.592 53.798 56.400 -0.017 0.000 0.802 48 E CB 0.316 30.010 29.700 -0.011 0.000 1.275 48 E HN 0.266 nan 8.360 nan 0.000 0.427 49 P HA 0.002 nan 4.420 nan 0.000 0.268 49 P C 0.301 177.568 177.300 -0.056 0.000 1.204 49 P CA -0.025 63.077 63.100 0.003 0.000 0.768 49 P CB 0.589 32.320 31.700 0.052 0.000 0.842 50 L N 3.035 124.167 121.223 -0.151 0.000 1.989 50 L HA -0.086 4.255 4.340 0.002 0.000 0.211 50 L C 0.158 176.655 176.870 -0.622 0.000 1.071 50 L CA 1.917 56.484 54.840 -0.455 0.000 0.749 50 L CB -0.080 41.568 42.059 -0.684 0.000 0.890 50 L HN 0.327 nan 8.230 nan 0.000 0.431 51 F N -0.817 119.241 119.950 0.180 0.000 2.532 51 F HA 0.413 4.941 4.527 0.002 0.000 0.365 51 F C -1.661 174.324 175.800 0.307 0.000 1.112 51 F CA -2.222 55.910 58.000 0.220 0.000 1.082 51 F CB 0.254 39.351 39.000 0.161 0.000 1.319 51 F HN -0.130 nan 8.300 nan 0.000 0.457 52 P HA -0.307 nan 4.420 nan 0.000 0.245 52 P C 0.662 178.048 177.300 0.143 0.000 1.163 52 P CA 1.235 64.465 63.100 0.216 0.000 1.148 52 P CB 0.345 32.166 31.700 0.202 0.000 0.639 53 N N -1.428 117.214 118.700 -0.098 0.000 2.678 53 N HA -0.093 4.648 4.740 0.002 0.000 0.199 53 N C -0.039 175.185 175.510 -0.477 0.000 1.353 53 N CA 0.850 53.649 53.050 -0.418 0.000 0.916 53 N CB -0.764 37.191 38.487 -0.886 0.000 1.057 53 N HN 0.371 nan 8.380 nan 0.000 0.449 54 Y N 0.231 120.503 120.300 -0.047 0.000 2.307 54 Y HA 0.457 5.007 4.550 0.001 0.000 0.324 54 Y C 0.488 176.430 175.900 0.071 0.000 1.238 54 Y CA -0.668 57.434 58.100 0.003 0.000 1.280 54 Y CB 1.262 39.770 38.460 0.081 0.000 1.248 54 Y HN -0.096 nan 8.280 nan 0.000 0.508 55 L N 3.171 124.507 121.223 0.189 0.000 2.541 55 L HA 0.469 4.810 4.340 0.002 0.000 0.266 55 L C -1.741 175.296 176.870 0.279 0.000 0.966 55 L CA -0.526 54.462 54.840 0.247 0.000 0.871 55 L CB 0.529 42.651 42.059 0.106 0.000 1.232 55 L HN 0.426 nan 8.230 nan 0.000 0.408 56 F N 4.269 124.395 119.950 0.293 0.000 2.471 56 F HA 0.473 5.001 4.527 0.001 0.000 0.353 56 F C 0.448 176.634 175.800 0.644 0.000 1.113 56 F CA -0.154 58.111 58.000 0.441 0.000 1.262 56 F CB 1.353 40.496 39.000 0.238 0.000 1.146 56 F HN 0.197 nan 8.300 nan 0.000 0.578 57 V N 0.057 120.512 119.914 0.903 0.000 2.686 57 V HA 0.535 4.656 4.120 0.002 0.000 0.306 57 V C -0.865 175.467 176.094 0.396 0.000 1.065 57 V CA -0.976 61.678 62.300 0.591 0.000 0.894 57 V CB 1.687 33.741 31.823 0.385 0.000 1.004 57 V HN 0.781 nan 8.190 nan 0.000 0.424 58 E N 3.965 124.010 120.200 -0.258 0.000 2.114 58 E HA 0.707 5.058 4.350 0.002 0.000 0.266 58 E C -1.583 175.022 176.600 0.008 0.000 0.896 58 E CA -0.505 55.500 56.400 -0.658 0.000 0.750 58 E CB 1.433 30.141 29.700 -1.654 0.000 1.121 58 E HN 0.750 nan 8.360 nan 0.000 0.413 59 F N 0.724 120.614 119.950 -0.101 0.000 2.779 59 F HA 0.474 5.002 4.527 0.001 0.000 0.316 59 F C -1.433 174.394 175.800 0.046 0.000 1.164 59 F CA -1.672 56.305 58.000 -0.038 0.000 0.924 59 F CB 0.873 39.859 39.000 -0.024 0.000 1.348 59 F HN 0.121 nan 8.300 nan 0.000 0.467 60 D N 1.823 122.193 120.400 -0.050 0.000 2.392 60 D HA 0.515 5.156 4.640 0.002 0.000 0.228 60 D C -2.013 174.245 176.300 -0.070 0.000 1.074 60 D CA -2.147 51.788 54.000 -0.108 0.000 0.838 60 D CB 1.914 42.706 40.800 -0.014 0.000 1.067 60 D HN 0.170 nan 8.370 nan 0.000 0.511 61 P HA -0.244 nan 4.420 nan 0.000 0.220 61 P C 0.762 178.100 177.300 0.063 0.000 1.155 61 P CA 1.274 64.358 63.100 -0.027 0.000 0.880 61 P CB 0.238 31.923 31.700 -0.025 0.000 0.790 62 E N -0.953 119.260 120.200 0.022 0.000 2.107 62 E HA -0.079 4.272 4.350 0.002 0.000 0.191 62 E C 2.013 178.648 176.600 0.058 0.000 0.982 62 E CA 1.132 57.545 56.400 0.022 0.000 0.809 62 E CB -0.608 29.094 29.700 0.004 0.000 0.756 62 E HN 0.182 nan 8.360 nan 0.000 0.459 63 V N 1.555 121.515 119.914 0.078 0.000 2.273 63 V HA -0.070 4.051 4.120 0.002 0.000 0.242 63 V C 1.481 177.656 176.094 0.134 0.000 1.035 63 V CA 1.105 63.459 62.300 0.091 0.000 1.013 63 V CB -0.093 31.781 31.823 0.085 0.000 0.652 63 V HN 0.118 nan 8.190 nan 0.000 0.452 64 I N 1.489 122.191 120.570 0.221 0.000 2.439 64 I HA 0.388 4.559 4.170 0.002 0.000 0.285 64 I C -0.453 175.891 176.117 0.377 0.000 1.021 64 I CA -0.498 60.944 61.300 0.236 0.000 1.091 64 I CB 1.417 39.518 38.000 0.168 0.000 1.242 64 I HN 0.356 nan 8.210 nan 0.000 0.439 65 H N 4.135 123.304 119.070 0.164 0.000 2.651 65 H HA 0.407 4.964 4.556 0.002 0.000 0.353 65 H C 0.490 175.898 175.328 0.132 0.000 1.178 65 H CA -0.297 55.855 56.048 0.174 0.000 1.224 65 H CB 1.604 31.399 29.762 0.055 0.000 1.702 65 H HN 0.640 nan 8.280 nan 0.000 0.550 66 T N 1.762 116.220 114.554 -0.161 0.000 2.453 66 T HA -0.378 3.973 4.350 0.002 0.000 0.218 66 T C 1.737 176.284 174.700 -0.255 0.000 1.437 66 T CA 3.531 65.411 62.100 -0.365 0.000 1.049 66 T CB -1.234 67.377 68.868 -0.428 0.000 0.804 66 T HN 0.810 nan 8.240 nan 0.000 0.463 67 T N 1.320 115.458 114.554 -0.693 0.000 2.572 67 T HA -0.261 4.090 4.350 0.002 0.000 0.258 67 T C 2.125 176.723 174.700 -0.170 0.000 1.154 67 T CA 2.648 64.509 62.100 -0.399 0.000 1.157 67 T CB -1.107 67.472 68.868 -0.482 0.000 0.856 67 T HN 0.635 nan 8.240 nan 0.000 0.443 68 T N 2.107 116.564 114.554 -0.161 0.000 2.777 68 T HA 0.004 4.355 4.350 0.002 0.000 0.266 68 T C 1.967 176.614 174.700 -0.089 0.000 1.040 68 T CA 0.917 62.971 62.100 -0.077 0.000 1.141 68 T CB -0.281 68.566 68.868 -0.036 0.000 0.868 68 T HN 0.237 nan 8.240 nan 0.000 0.444 69 I N 2.272 122.770 120.570 -0.119 0.000 2.335 69 I HA -0.151 4.020 4.170 0.002 0.000 0.251 69 I C 2.364 178.386 176.117 -0.159 0.000 1.129 69 I CA 1.002 62.185 61.300 -0.194 0.000 1.402 69 I CB -1.252 36.559 38.000 -0.316 0.000 1.069 69 I HN 0.275 nan 8.210 nan 0.000 0.424 70 N N 1.391 120.075 118.700 -0.027 0.000 2.084 70 N HA -0.120 4.621 4.740 0.002 0.000 0.190 70 N C 1.896 177.350 175.510 -0.094 0.000 1.030 70 N CA 1.704 54.730 53.050 -0.040 0.000 0.849 70 N CB 0.054 38.580 38.487 0.065 0.000 1.012 70 N HN 0.339 nan 8.380 nan 0.000 0.423 71 A N 0.349 123.117 122.820 -0.086 0.000 2.032 71 A HA -0.093 4.228 4.320 0.002 0.000 0.221 71 A C 0.975 178.446 177.584 -0.188 0.000 1.165 71 A CA 1.062 53.038 52.037 -0.102 0.000 0.645 71 A CB -1.040 17.917 19.000 -0.072 0.000 0.807 71 A HN 0.315 nan 8.150 nan 0.000 0.453 72 T N 2.608 117.005 114.554 -0.261 0.000 2.822 72 T HA 0.087 4.438 4.350 0.002 0.000 0.288 72 T C 0.337 174.836 174.700 -0.335 0.000 0.991 72 T CA -0.061 61.760 62.100 -0.465 0.000 1.176 72 T CB -0.054 68.582 68.868 -0.387 0.000 0.951 72 T HN 0.369 nan 8.240 nan 0.000 0.526 73 R N 2.881 123.168 120.500 -0.354 0.000 2.473 73 R HA 0.256 4.597 4.340 0.002 0.000 0.315 73 R C 1.455 177.658 176.300 -0.163 0.000 0.972 73 R CA 0.689 56.670 56.100 -0.199 0.000 1.047 73 R CB -0.339 29.869 30.300 -0.154 0.000 0.932 73 R HN 1.093 nan 8.270 nan 0.000 0.411 74 G N 1.438 110.161 108.800 -0.128 0.000 2.231 74 G HA2 -0.248 3.713 3.960 0.002 0.000 0.206 74 G HA3 -0.248 3.713 3.960 0.002 0.000 0.206 74 G C -0.010 174.806 174.900 -0.140 0.000 0.996 74 G CA -0.311 44.717 45.100 -0.119 0.000 0.645 74 G HN 0.408 nan 8.290 nan 0.000 0.498 75 V N 2.811 122.632 119.914 -0.156 0.000 2.406 75 V HA 0.528 4.649 4.120 0.002 0.000 0.272 75 V C 1.562 177.595 176.094 -0.101 0.000 1.043 75 V CA 0.617 62.809 62.300 -0.180 0.000 0.915 75 V CB 1.177 32.856 31.823 -0.239 0.000 0.988 75 V HN 0.693 nan 8.190 nan 0.000 0.466 76 S N 3.093 118.758 115.700 -0.059 0.000 2.421 76 S HA 0.089 4.560 4.470 0.002 0.000 0.224 76 S C 0.587 175.322 174.600 0.225 0.000 1.035 76 S CA 0.551 58.827 58.200 0.127 0.000 0.953 76 S CB -0.039 63.351 63.200 0.315 0.000 0.810 76 S HN 0.975 nan 8.310 nan 0.000 0.497 77 H N -1.859 117.217 119.070 0.011 0.000 2.935 77 H HA 0.473 5.030 4.556 0.002 0.000 0.297 77 H C -1.958 173.383 175.328 0.023 0.000 1.423 77 H CA -1.222 54.854 56.048 0.047 0.000 1.161 77 H CB -0.203 29.604 29.762 0.074 0.000 1.841 77 H HN 0.165 nan 8.280 nan 0.000 0.506 78 F N 0.701 120.765 119.950 0.189 0.000 2.397 78 F HA 0.411 4.939 4.527 0.001 0.000 0.331 78 F C 0.783 176.731 175.800 0.246 0.000 1.090 78 F CA -0.675 57.432 58.000 0.178 0.000 1.065 78 F CB 1.765 40.881 39.000 0.193 0.000 1.184 78 F HN 0.241 nan 8.300 nan 0.000 0.499 79 V N 3.595 123.772 119.914 0.439 0.000 2.924 79 V HA 0.358 4.479 4.120 0.002 0.000 0.305 79 V C -0.082 176.206 176.094 0.324 0.000 1.073 79 V CA -0.550 61.955 62.300 0.341 0.000 1.098 79 V CB 0.976 32.950 31.823 0.252 0.000 1.000 79 V HN 0.663 nan 8.190 nan 0.000 0.484 80 R N 1.981 122.625 120.500 0.241 0.000 2.621 80 R HA 0.406 4.747 4.340 0.002 0.000 0.284 80 R C -0.265 176.164 176.300 0.215 0.000 0.998 80 R CA -0.610 55.616 56.100 0.210 0.000 0.895 80 R CB 1.705 32.094 30.300 0.147 0.000 1.195 80 R HN 0.624 nan 8.270 nan 0.000 0.450 81 F N 1.847 121.837 119.950 0.066 0.000 2.231 81 F HA 0.339 4.867 4.527 0.001 0.000 0.267 81 F C 1.109 176.928 175.800 0.033 0.000 1.108 81 F CA 0.710 58.735 58.000 0.041 0.000 1.098 81 F CB -0.566 38.453 39.000 0.032 0.000 1.088 81 F HN 0.612 nan 8.300 nan 0.000 0.541 82 G N 0.799 109.367 108.800 -0.386 0.000 2.307 82 G HA2 0.331 4.292 3.960 0.002 0.000 0.271 82 G HA3 0.331 4.292 3.960 0.002 0.000 0.271 82 G C 0.983 175.782 174.900 -0.167 0.000 1.191 82 G CA 0.197 45.035 45.100 -0.437 0.000 1.024 82 G HN 0.833 nan 8.290 nan 0.000 0.441 83 A N 3.304 126.026 122.820 -0.163 0.000 1.909 83 A HA -0.243 4.078 4.320 0.002 0.000 0.221 83 A C 2.831 180.402 177.584 -0.021 0.000 1.223 83 A CA 2.871 54.871 52.037 -0.062 0.000 0.658 83 A CB -0.972 17.990 19.000 -0.064 0.000 0.831 83 A HN 1.190 nan 8.150 nan 0.000 0.462 84 S N 0.144 115.825 115.700 -0.032 0.000 2.354 84 S HA -0.055 4.416 4.470 0.002 0.000 0.219 84 S C -1.377 173.234 174.600 0.018 0.000 1.035 84 S CA 0.882 59.080 58.200 -0.004 0.000 1.037 84 S CB -1.523 61.671 63.200 -0.010 0.000 0.956 84 S HN 0.375 nan 8.310 nan 0.000 0.428 85 P HA 0.230 nan 4.420 nan 0.000 0.266 85 P C -0.980 176.373 177.300 0.089 0.000 1.193 85 P CA 0.332 63.465 63.100 0.056 0.000 0.770 85 P CB 0.303 32.052 31.700 0.081 0.000 0.836 86 A N 3.571 126.435 122.820 0.073 0.000 2.340 86 A HA 0.464 4.785 4.320 0.002 0.000 0.268 86 A C 0.316 178.057 177.584 0.262 0.000 1.100 86 A CA -0.628 51.484 52.037 0.125 0.000 0.803 86 A CB -0.223 18.639 19.000 -0.230 0.000 1.043 86 A HN 0.478 nan 8.150 nan 0.000 0.488 87 I N 1.059 121.814 120.570 0.309 0.000 2.581 87 I HA 0.295 4.466 4.170 0.002 0.000 0.288 87 I C -0.445 175.706 176.117 0.058 0.000 1.047 87 I CA -0.708 60.715 61.300 0.206 0.000 1.374 87 I CB 1.191 39.300 38.000 0.181 0.000 1.423 87 I HN 0.204 nan 8.210 nan 0.000 0.549 88 V N 6.117 125.993 119.914 -0.063 0.000 2.304 88 V HA 0.254 4.375 4.120 0.002 0.000 0.269 88 V C -2.155 173.943 176.094 0.007 0.000 1.036 88 V CA -1.551 60.633 62.300 -0.194 0.000 0.840 88 V CB 0.534 32.251 31.823 -0.176 0.000 1.036 88 V HN 0.599 nan 8.190 nan 0.000 0.466 89 P HA 0.154 nan 4.420 nan 0.000 0.271 89 P C 0.138 177.501 177.300 0.106 0.000 1.218 89 P CA -0.022 63.139 63.100 0.101 0.000 0.780 89 P CB 0.507 32.248 31.700 0.068 0.000 0.901 90 S N 1.710 117.382 115.700 -0.046 0.000 2.568 90 S HA 0.167 4.638 4.470 0.002 0.000 0.282 90 S C 1.528 176.170 174.600 0.070 0.000 1.338 90 S CA 0.003 58.208 58.200 0.007 0.000 1.045 90 S CB 0.422 63.601 63.200 -0.034 0.000 0.873 90 S HN 0.525 nan 8.310 nan 0.000 0.516 91 A N 2.829 125.758 122.820 0.182 0.000 1.997 91 A HA -0.079 4.242 4.320 0.002 0.000 0.221 91 A C 2.038 179.697 177.584 0.126 0.000 1.172 91 A CA 1.932 54.122 52.037 0.255 0.000 0.645 91 A CB -1.152 17.959 19.000 0.185 0.000 0.813 91 A HN 0.877 nan 8.150 nan 0.000 0.454 92 V N -0.197 119.735 119.914 0.031 0.000 2.591 92 V HA -0.176 3.945 4.120 0.002 0.000 0.249 92 V C 2.309 178.325 176.094 -0.130 0.000 1.053 92 V CA 1.458 63.746 62.300 -0.021 0.000 1.068 92 V CB -0.572 31.243 31.823 -0.012 0.000 0.689 92 V HN 0.574 nan 8.190 nan 0.000 0.462 93 I N -0.347 120.108 120.570 -0.193 0.000 2.264 93 I HA -0.247 3.924 4.170 0.002 0.000 0.248 93 I C 2.607 178.447 176.117 -0.462 0.000 1.111 93 I CA 1.395 62.551 61.300 -0.240 0.000 1.382 93 I CB -0.487 37.372 38.000 -0.235 0.000 1.060 93 I HN 0.426 nan 8.210 nan 0.000 0.418 94 H N 0.654 119.569 119.070 -0.259 0.000 2.357 94 H HA -0.127 4.430 4.556 0.002 0.000 0.301 94 H C 2.200 177.234 175.328 -0.490 0.000 1.082 94 H CA 1.141 56.913 56.048 -0.461 0.000 1.342 94 H CB -0.400 29.043 29.762 -0.531 0.000 1.389 94 H HN 0.475 nan 8.280 nan 0.000 0.511 95 Q N 0.548 120.220 119.800 -0.214 0.000 2.014 95 Q HA -0.152 4.189 4.340 0.002 0.000 0.207 95 Q C 2.579 178.109 176.000 -0.783 0.000 0.993 95 Q CA 1.417 57.049 55.803 -0.284 0.000 0.850 95 Q CB -0.321 28.490 28.738 0.122 0.000 0.916 95 Q HN 0.372 nan 8.270 nan 0.000 0.417 96 L N 0.443 121.287 121.223 -0.632 0.000 2.261 96 L HA -0.191 4.150 4.340 0.002 0.000 0.216 96 L C 2.430 178.781 176.870 -0.865 0.000 1.114 96 L CA 0.539 54.913 54.840 -0.776 0.000 0.777 96 L CB -0.308 41.123 42.059 -1.047 0.000 0.910 96 L HN 0.134 nan 8.230 nan 0.000 0.440 97 S N -0.813 114.390 115.700 -0.827 0.000 2.387 97 S HA -0.084 4.387 4.470 0.002 0.000 0.226 97 S C 1.722 176.143 174.600 -0.298 0.000 1.026 97 S CA 1.234 59.150 58.200 -0.473 0.000 0.972 97 S CB 0.051 62.995 63.200 -0.427 0.000 0.814 97 S HN 0.312 nan 8.310 nan 0.000 0.477 98 V N 0.169 119.744 119.914 -0.565 0.000 2.403 98 V HA 0.022 4.143 4.120 0.002 0.000 0.228 98 V C 1.788 177.687 176.094 -0.326 0.000 1.082 98 V CA 0.921 62.957 62.300 -0.440 0.000 1.073 98 V CB -1.781 29.793 31.823 -0.415 0.000 0.696 98 V HN 0.508 nan 8.190 nan 0.000 0.485 99 Y N 1.552 121.826 120.300 -0.044 0.000 2.097 99 Y HA -0.004 4.547 4.550 0.002 0.000 0.282 99 Y C 1.754 177.641 175.900 -0.023 0.000 1.152 99 Y CA 0.753 58.835 58.100 -0.031 0.000 1.136 99 Y CB -1.024 37.420 38.460 -0.027 0.000 0.975 99 Y HN 0.170 nan 8.280 nan 0.000 0.498 116 V N 2.559 122.423 119.914 -0.084 0.000 2.913 116 V HA -0.097 4.024 4.120 0.002 0.000 0.260 116 V C 1.748 177.772 176.094 -0.117 0.000 1.098 116 V CA 1.565 63.812 62.300 -0.087 0.000 1.121 116 V CB -0.514 31.288 31.823 -0.035 0.000 0.714 116 V HN 0.300 nan 8.190 nan 0.000 0.487 117 I N -1.689 118.759 120.570 -0.204 0.000 4.312 117 I HA 0.151 4.322 4.170 0.002 0.000 0.324 117 I C 1.870 177.740 176.117 -0.413 0.000 1.298 117 I CA 0.366 61.504 61.300 -0.269 0.000 1.231 117 I CB 0.236 38.128 38.000 -0.181 0.000 1.152 117 I HN 0.124 nan 8.210 nan 0.000 0.421 118 I N 1.085 121.334 120.570 -0.534 0.000 2.406 118 I HA -0.150 4.021 4.170 0.002 0.000 0.249 118 I C 2.376 178.380 176.117 -0.189 0.000 1.122 118 I CA 1.384 62.461 61.300 -0.372 0.000 1.431 118 I CB -0.274 37.552 38.000 -0.290 0.000 1.087 118 I HN 0.178 nan 8.210 nan 0.000 0.424 119 T N 0.010 114.443 114.554 -0.202 0.000 2.770 119 T HA -0.132 4.219 4.350 0.002 0.000 0.263 119 T C 1.682 176.292 174.700 -0.151 0.000 1.039 119 T CA 1.122 63.093 62.100 -0.214 0.000 1.142 119 T CB -0.269 68.400 68.868 -0.331 0.000 0.868 119 T HN 0.335 nan 8.240 nan 0.000 0.435 120 E N 0.546 120.664 120.200 -0.136 0.000 2.338 120 E HA 0.005 4.356 4.350 0.002 0.000 0.197 120 E C 2.304 178.917 176.600 0.021 0.000 1.007 120 E CA 0.534 56.916 56.400 -0.031 0.000 0.849 120 E CB -0.157 29.514 29.700 -0.047 0.000 0.774 120 E HN 0.564 nan 8.360 nan 0.000 0.506 121 G N 0.939 109.725 108.800 -0.023 0.000 2.447 121 G HA2 -0.064 3.897 3.960 0.002 0.000 0.211 121 G HA3 -0.064 3.897 3.960 0.002 0.000 0.211 121 G C 1.624 176.548 174.900 0.040 0.000 1.184 121 G CA 0.538 45.628 45.100 -0.017 0.000 0.813 121 G HN 0.305 nan 8.290 nan 0.000 0.540 122 A N 0.709 123.584 122.820 0.091 0.000 1.845 122 A HA 0.103 4.424 4.320 0.002 0.000 0.215 122 A C 2.064 179.878 177.584 0.382 0.000 1.195 122 A CA 1.343 53.533 52.037 0.255 0.000 0.616 122 A CB -0.779 18.334 19.000 0.188 0.000 0.832 122 A HN 0.210 nan 8.150 nan 0.000 0.443 123 F N 0.630 120.627 119.950 0.079 0.000 2.094 123 F HA -0.287 4.241 4.527 0.002 0.000 0.300 123 F C 2.475 178.315 175.800 0.067 0.000 1.217 123 F CA 2.373 60.410 58.000 0.061 0.000 1.229 123 F CB -1.129 37.883 39.000 0.020 0.000 0.934 123 F HN 0.425 nan 8.300 nan 0.000 0.542 124 E N -0.518 119.826 120.200 0.240 0.000 2.171 124 E HA -0.200 4.151 4.350 0.002 0.000 0.197 124 E C 2.369 178.970 176.600 0.002 0.000 0.997 124 E CA 1.001 57.448 56.400 0.079 0.000 0.810 124 E CB -0.752 28.996 29.700 0.080 0.000 0.738 124 E HN 0.610 nan 8.360 nan 0.000 0.467 125 G N 0.731 109.522 108.800 -0.015 0.000 2.459 125 G HA2 -0.255 3.706 3.960 0.002 0.000 0.217 125 G HA3 -0.255 3.706 3.960 0.002 0.000 0.217 125 G C 1.229 175.940 174.900 -0.315 0.000 1.183 125 G CA 0.667 45.654 45.100 -0.188 0.000 0.776 125 G HN 0.172 nan 8.290 nan 0.000 0.552 126 F N 1.084 120.923 119.950 -0.185 0.000 2.325 126 F HA 0.038 4.566 4.527 0.002 0.000 0.299 126 F C 3.076 178.680 175.800 -0.326 0.000 1.090 126 F CA 1.168 58.945 58.000 -0.371 0.000 1.392 126 F CB -0.096 38.621 39.000 -0.472 0.000 1.053 126 F HN 0.168 nan 8.300 nan 0.000 0.521 127 Q N 0.053 119.840 119.800 -0.021 0.000 2.124 127 Q HA -0.187 4.154 4.340 0.002 0.000 0.202 127 Q C 2.539 178.555 176.000 0.028 0.000 0.977 127 Q CA 1.456 57.272 55.803 0.021 0.000 0.850 127 Q CB -0.476 28.246 28.738 -0.028 0.000 0.901 127 Q HN 0.461 nan 8.270 nan 0.000 0.429 128 A N 1.089 123.890 122.820 -0.032 0.000 1.898 128 A HA -0.125 4.196 4.320 0.002 0.000 0.216 128 A C 2.057 179.629 177.584 -0.019 0.000 1.181 128 A CA 0.950 52.971 52.037 -0.026 0.000 0.620 128 A CB -0.539 18.428 19.000 -0.055 0.000 0.819 128 A HN 0.295 nan 8.150 nan 0.000 0.442 129 I N -1.666 118.848 120.570 -0.094 0.000 2.286 129 I HA -0.206 3.965 4.170 0.002 0.000 0.248 129 I C 1.958 178.137 176.117 0.103 0.000 1.115 129 I CA 1.216 62.483 61.300 -0.056 0.000 1.392 129 I CB -0.456 37.438 38.000 -0.176 0.000 1.065 129 I HN 0.304 nan 8.210 nan 0.000 0.418 130 F N 0.591 120.549 119.950 0.014 0.000 2.802 130 F HA -0.041 4.487 4.527 0.001 0.000 0.300 130 F C 1.829 177.613 175.800 -0.027 0.000 1.168 130 F CA 0.210 58.203 58.000 -0.012 0.000 1.433 130 F CB 0.048 39.050 39.000 0.003 0.000 1.115 130 F HN 0.051 nan 8.300 nan 0.000 0.582 131 T N -2.144 112.507 114.554 0.161 0.000 3.010 131 T HA 0.020 4.371 4.350 0.002 0.000 0.257 131 T C 0.416 175.147 174.700 0.052 0.000 1.020 131 T CA 0.034 62.182 62.100 0.080 0.000 0.938 131 T CB 0.157 69.058 68.868 0.055 0.000 1.049 131 T HN -0.149 nan 8.240 nan 0.000 0.522 132 E N 2.518 122.753 120.200 0.058 0.000 2.129 132 E HA 0.210 4.561 4.350 0.002 0.000 0.283 132 E C -1.828 174.792 176.600 0.033 0.000 1.080 132 E CA -2.682 53.741 56.400 0.039 0.000 0.867 132 E CB 1.548 31.271 29.700 0.040 0.000 1.056 132 E HN 0.034 nan 8.360 nan 0.000 0.404 133 P HA -0.193 nan 4.420 nan 0.000 0.214 133 P C -0.389 176.922 177.300 0.018 0.000 1.169 133 P CA 1.552 64.661 63.100 0.016 0.000 0.908 133 P CB 0.199 31.908 31.700 0.014 0.000 0.791 134 D N -2.998 117.419 120.400 0.029 0.000 2.198 134 D HA 0.369 5.010 4.640 0.002 0.000 0.247 134 D C 1.424 177.756 176.300 0.053 0.000 1.010 134 D CA -0.822 53.201 54.000 0.037 0.000 0.880 134 D CB 0.868 41.693 40.800 0.043 0.000 1.209 134 D HN -0.072 nan 8.370 nan 0.000 0.451 135 G N 0.913 109.749 108.800 0.060 0.000 2.402 135 G HA2 -0.274 3.687 3.960 0.002 0.000 0.216 135 G HA3 -0.274 3.687 3.960 0.002 0.000 0.216 135 G C 1.334 176.337 174.900 0.172 0.000 1.162 135 G CA 0.343 45.499 45.100 0.092 0.000 0.777 135 G HN 0.530 nan 8.290 nan 0.000 0.539 136 E N 0.825 121.123 120.200 0.162 0.000 2.147 136 E HA -0.116 4.235 4.350 0.002 0.000 0.199 136 E C 2.743 179.438 176.600 0.157 0.000 1.005 136 E CA 1.273 57.785 56.400 0.188 0.000 0.810 136 E CB -0.512 29.273 29.700 0.141 0.000 0.736 136 E HN 0.364 nan 8.360 nan 0.000 0.460 137 A N 0.072 122.959 122.820 0.113 0.000 1.929 137 A HA -0.131 4.190 4.320 0.002 0.000 0.216 137 A C 2.116 179.754 177.584 0.090 0.000 1.176 137 A CA 1.394 53.480 52.037 0.082 0.000 0.628 137 A CB -0.288 18.747 19.000 0.057 0.000 0.816 137 A HN 0.122 nan 8.150 nan 0.000 0.444 138 R N -0.191 120.389 120.500 0.133 0.000 2.081 138 R HA -0.076 4.265 4.340 0.002 0.000 0.235 138 R C 2.545 178.983 176.300 0.230 0.000 1.131 138 R CA 1.475 57.691 56.100 0.193 0.000 0.960 138 R CB -0.381 30.055 30.300 0.226 0.000 0.856 138 R HN 0.506 nan 8.270 nan 0.000 0.436 139 S N 0.659 116.516 115.700 0.262 0.000 2.368 139 S HA -0.221 4.250 4.470 0.002 0.000 0.226 139 S C 1.930 176.473 174.600 -0.096 0.000 1.044 139 S CA 1.457 59.674 58.200 0.029 0.000 1.062 139 S CB -0.156 63.226 63.200 0.304 0.000 0.931 139 S HN 0.196 nan 8.310 nan 0.000 0.440 140 M N 0.839 120.450 119.600 0.018 0.000 2.082 140 M HA -0.072 4.409 4.480 0.002 0.000 0.258 140 M C 2.243 178.498 176.300 -0.075 0.000 1.071 140 M CA 1.490 56.782 55.300 -0.013 0.000 1.103 140 M CB -1.695 30.916 32.600 0.017 0.000 1.307 140 M HN 0.268 nan 8.290 nan 0.000 0.409 141 L N -0.315 120.866 121.223 -0.069 0.000 2.127 141 L HA -0.222 4.119 4.340 0.002 0.000 0.211 141 L C 2.489 179.221 176.870 -0.230 0.000 1.089 141 L CA 0.845 55.612 54.840 -0.121 0.000 0.757 141 L CB -0.577 41.425 42.059 -0.095 0.000 0.899 141 L HN 0.285 nan 8.230 nan 0.000 0.434 142 L N -0.921 120.129 121.223 -0.289 0.000 2.044 142 L HA -0.175 4.166 4.340 0.002 0.000 0.205 142 L C 2.414 179.062 176.870 -0.371 0.000 1.075 142 L CA 1.152 55.707 54.840 -0.475 0.000 0.747 142 L CB -0.055 41.503 42.059 -0.835 0.000 0.903 142 L HN 0.150 nan 8.230 nan 0.000 0.435 143 L N 0.273 121.311 121.223 -0.308 0.000 1.989 143 L HA -0.267 4.074 4.340 0.002 0.000 0.211 143 L C 2.485 179.280 176.870 -0.126 0.000 1.071 143 L CA 1.599 56.326 54.840 -0.188 0.000 0.749 143 L CB -1.138 40.855 42.059 -0.109 0.000 0.890 143 L HN 0.423 nan 8.230 nan 0.000 0.431 144 N N 0.611 119.243 118.700 -0.112 0.000 2.094 144 N HA -0.222 4.519 4.740 0.002 0.000 0.191 144 N C 1.836 177.281 175.510 -0.108 0.000 1.023 144 N CA 1.512 54.512 53.050 -0.083 0.000 0.857 144 N CB -0.633 37.810 38.487 -0.073 0.000 1.013 144 N HN 0.257 nan 8.380 nan 0.000 0.426 145 L N 0.961 122.081 121.223 -0.172 0.000 2.131 145 L HA 0.038 4.379 4.340 0.002 0.000 0.210 145 L C 1.910 178.688 176.870 -0.153 0.000 1.092 145 L CA 1.243 55.969 54.840 -0.190 0.000 0.759 145 L CB -0.438 41.422 42.059 -0.331 0.000 0.903 145 L HN 0.090 nan 8.230 nan 0.000 0.435 146 I N -0.173 120.304 120.570 -0.156 0.000 2.286 146 I HA -0.253 3.918 4.170 0.002 0.000 0.245 146 I C 2.426 178.476 176.117 -0.113 0.000 1.104 146 I CA 1.475 62.700 61.300 -0.125 0.000 1.397 146 I CB -0.582 37.348 38.000 -0.117 0.000 1.072 146 I HN 0.527 nan 8.210 nan 0.000 0.417 147 N N 1.490 120.147 118.700 -0.072 0.000 2.069 147 N HA -0.237 4.504 4.740 0.002 0.000 0.191 147 N C 1.808 177.275 175.510 -0.073 0.000 1.031 147 N CA 1.472 54.503 53.050 -0.031 0.000 0.852 147 N CB 0.131 38.648 38.487 0.050 0.000 1.018 147 N HN 0.323 nan 8.380 nan 0.000 0.423 148 K N 0.587 120.952 120.400 -0.058 0.000 1.978 148 K HA -0.152 4.169 4.320 0.002 0.000 0.214 148 K C 1.962 178.525 176.600 -0.063 0.000 1.049 148 K CA 1.470 57.730 56.287 -0.045 0.000 0.939 148 K CB -0.155 32.316 32.500 -0.048 0.000 0.721 148 K HN 0.133 nan 8.250 nan 0.000 0.441 149 E N 0.925 121.076 120.200 -0.082 0.000 2.097 149 E HA -0.199 4.152 4.350 0.002 0.000 0.196 149 E C 2.045 178.581 176.600 -0.106 0.000 1.000 149 E CA 1.293 57.648 56.400 -0.074 0.000 0.804 149 E CB -0.454 29.201 29.700 -0.076 0.000 0.740 149 E HN 0.368 nan 8.360 nan 0.000 0.454 150 I N 0.918 121.347 120.570 -0.236 0.000 2.179 150 I HA -0.288 3.883 4.170 0.002 0.000 0.242 150 I C 2.302 178.164 176.117 -0.424 0.000 1.088 150 I CA 1.311 62.357 61.300 -0.423 0.000 1.357 150 I CB -0.304 37.194 38.000 -0.836 0.000 1.051 150 I HN 0.009 nan 8.210 nan 0.000 0.409 151 K N -0.240 119.945 120.400 -0.358 0.000 2.074 151 K HA -0.270 4.051 4.320 0.002 0.000 0.209 151 K C 2.307 178.878 176.600 -0.048 0.000 1.048 151 K CA 1.633 57.841 56.287 -0.131 0.000 0.926 151 K CB -0.494 32.012 32.500 0.010 0.000 0.713 151 K HN 0.449 nan 8.250 nan 0.000 0.444 152 H N 0.420 119.433 119.070 -0.096 0.000 2.353 152 H HA -0.092 4.465 4.556 0.001 0.000 0.300 152 H C 2.186 177.477 175.328 -0.062 0.000 1.090 152 H CA 1.724 57.735 56.048 -0.061 0.000 1.327 152 H CB 0.078 29.806 29.762 -0.056 0.000 1.383 152 H HN 0.106 nan 8.280 nan 0.000 0.508 153 S N -0.457 115.251 115.700 0.012 0.000 2.370 153 S HA -0.116 4.355 4.470 0.002 0.000 0.226 153 S C 2.275 176.821 174.600 -0.090 0.000 1.033 153 S CA 1.546 59.729 58.200 -0.028 0.000 1.011 153 S CB -0.434 62.745 63.200 -0.036 0.000 0.852 153 S HN 0.265 nan 8.310 nan 0.000 0.457 154 V N 1.612 121.474 119.914 -0.087 0.000 2.249 154 V HA -0.068 4.053 4.120 0.002 0.000 0.239 154 V C 2.368 178.423 176.094 -0.065 0.000 1.038 154 V CA 1.889 64.166 62.300 -0.039 0.000 1.005 154 V CB -0.746 31.104 31.823 0.045 0.000 0.646 154 V HN 0.417 nan 8.190 nan 0.000 0.455 155 K N 0.103 120.458 120.400 -0.075 0.000 2.218 155 K HA -0.109 4.212 4.320 0.002 0.000 0.205 155 K C 0.923 177.427 176.600 -0.159 0.000 1.046 155 K CA 0.994 57.229 56.287 -0.087 0.000 0.933 155 K CB -0.109 32.351 32.500 -0.066 0.000 0.728 155 K HN 0.400 nan 8.250 nan 0.000 0.454 156 N N 0.000 118.523 118.700 -0.295 0.000 1.763 156 N HA 0.000 4.741 4.740 0.002 0.000 0.220 156 N CA 0.000 52.841 53.050 -0.349 0.000 0.885 156 N CB 0.000 38.038 38.487 -0.749 0.000 1.341 156 N HN 0.000 nan 8.380 nan 0.000 0.667