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 1juq_1_C DATA FIRST_RESID 8 DATA SEQUENCE SLESWLNKAT NPSNRQEDWE YIIGFCDQIN KELEGPQIAV RLLAHKIQSP DATA SEQUENCE QEWEALQALT VLEACXKNCG RRFHNEVGKF RFLNELIKVV SPKYLGDRVS DATA SEQUENCE EKVKTKVIEL LYSWTXALPE EAKIKDAYHX LKRQGIVQSD PPIPVDRTL 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.777 174.600 0.295 0.000 1.055 8 S CA 0.000 58.285 58.200 0.142 0.000 1.107 8 S CB 0.000 63.241 63.200 0.068 0.000 0.593 9 L N 0.991 122.391 121.223 0.295 0.000 2.042 9 L HA -0.120 4.219 4.340 -0.002 0.000 0.210 9 L C 2.539 179.681 176.870 0.454 0.000 1.076 9 L CA 1.902 56.992 54.840 0.417 0.000 0.749 9 L CB -0.670 41.542 42.059 0.254 0.000 0.893 9 L HN 0.780 nan 8.230 nan 0.000 0.432 10 E N -0.569 119.778 120.200 0.245 0.000 2.058 10 E HA -0.227 4.122 4.350 -0.002 0.000 0.194 10 E C 2.345 178.992 176.600 0.079 0.000 0.997 10 E CA 1.517 58.002 56.400 0.141 0.000 0.801 10 E CB -0.490 29.253 29.700 0.072 0.000 0.746 10 E HN 0.290 nan 8.360 nan 0.000 0.450 11 S N -0.650 115.072 115.700 0.036 0.000 2.359 11 S HA -0.199 4.270 4.470 -0.002 0.000 0.224 11 S C 1.763 176.300 174.600 -0.105 0.000 1.035 11 S CA 1.484 59.624 58.200 -0.100 0.000 1.018 11 S CB -0.489 62.586 63.200 -0.208 0.000 0.876 11 S HN 0.445 nan 8.310 nan 0.000 0.448 12 W N 0.843 122.190 121.300 0.077 0.000 2.355 12 W HA -0.023 4.636 4.660 -0.001 0.000 0.309 12 W C 2.276 178.764 176.519 -0.052 0.000 1.206 12 W CA 0.566 57.981 57.345 0.116 0.000 1.284 12 W CB -0.713 28.938 29.460 0.319 0.000 1.145 12 W HN 0.320 nan 8.180 nan 0.000 0.502 13 L N 1.070 122.338 121.223 0.075 0.000 2.017 13 L HA -0.208 4.131 4.340 -0.002 0.000 0.208 13 L C 1.913 178.649 176.870 -0.223 0.000 1.073 13 L CA 1.920 56.554 54.840 -0.343 0.000 0.745 13 L CB -1.132 40.605 42.059 -0.536 0.000 0.894 13 L HN -0.077 nan 8.230 nan 0.000 0.432 14 N N -0.053 118.559 118.700 -0.147 0.000 2.205 14 N HA -0.194 4.545 4.740 -0.002 0.000 0.186 14 N C 1.702 177.083 175.510 -0.216 0.000 1.015 14 N CA 1.399 54.356 53.050 -0.155 0.000 0.862 14 N CB -0.182 38.235 38.487 -0.117 0.000 0.986 14 N HN 0.478 nan 8.380 nan 0.000 0.429 15 K N 0.434 120.660 120.400 -0.290 0.000 2.116 15 K HA 0.155 4.474 4.320 -0.002 0.000 0.203 15 K C 1.909 178.314 176.600 -0.324 0.000 1.052 15 K CA 0.898 56.905 56.287 -0.466 0.000 0.952 15 K CB 0.005 31.892 32.500 -1.021 0.000 0.729 15 K HN 0.084 nan 8.250 nan 0.000 0.446 16 A N 1.343 124.048 122.820 -0.192 0.000 2.119 16 A HA -0.081 4.238 4.320 -0.002 0.000 0.217 16 A C 1.795 179.215 177.584 -0.273 0.000 1.153 16 A CA 1.654 53.609 52.037 -0.136 0.000 0.692 16 A CB -0.388 18.550 19.000 -0.104 0.000 0.799 16 A HN 0.416 nan 8.150 nan 0.000 0.458 17 T N -3.943 110.436 114.554 -0.291 0.000 3.170 17 T HA 0.198 4.547 4.350 -0.002 0.000 0.288 17 T C 0.081 174.592 174.700 -0.315 0.000 0.992 17 T CA -0.161 61.727 62.100 -0.353 0.000 0.909 17 T CB -1.034 67.653 68.868 -0.303 0.000 1.133 17 T HN 0.365 nan 8.240 nan 0.000 0.530 18 N N 2.767 121.319 118.700 -0.247 0.000 2.411 18 N HA 0.098 4.837 4.740 -0.002 0.000 0.265 18 N C -1.788 173.635 175.510 -0.145 0.000 1.266 18 N CA -1.260 51.691 53.050 -0.165 0.000 0.889 18 N CB 0.968 39.377 38.487 -0.131 0.000 1.069 18 N HN -0.010 nan 8.380 nan 0.000 0.476 19 P HA -0.069 nan 4.420 nan 0.000 0.228 19 P C 0.338 177.768 177.300 0.217 0.000 1.151 19 P CA 0.875 64.023 63.100 0.079 0.000 0.770 19 P CB 0.332 32.075 31.700 0.071 0.000 0.786 20 S N -1.571 114.195 115.700 0.111 0.000 2.470 20 S HA 0.012 4.481 4.470 -0.002 0.000 0.225 20 S C 0.792 175.494 174.600 0.170 0.000 1.006 20 S CA 0.136 58.407 58.200 0.119 0.000 0.934 20 S CB -0.857 62.375 63.200 0.053 0.000 0.778 20 S HN 0.237 nan 8.310 nan 0.000 0.517 21 N N 2.363 121.176 118.700 0.188 0.000 2.294 21 N HA 0.003 4.742 4.740 -0.002 0.000 0.263 21 N C 0.757 176.497 175.510 0.382 0.000 1.281 21 N CA 0.296 53.491 53.050 0.242 0.000 0.846 21 N CB 0.268 38.852 38.487 0.162 0.000 1.061 21 N HN 0.312 nan 8.380 nan 0.000 0.478 22 R N 1.109 121.746 120.500 0.229 0.000 2.235 22 R HA -0.063 4.276 4.340 -0.002 0.000 0.213 22 R C 0.299 176.711 176.300 0.187 0.000 1.059 22 R CA 0.792 56.985 56.100 0.156 0.000 0.997 22 R CB 0.039 30.397 30.300 0.097 0.000 0.884 22 R HN 0.756 nan 8.270 nan 0.000 0.462 23 Q N -1.083 118.903 119.800 0.309 0.000 2.829 23 Q HA 0.199 4.538 4.340 -0.002 0.000 0.296 23 Q C -1.611 174.607 176.000 0.363 0.000 0.893 23 Q CA -0.958 55.063 55.803 0.363 0.000 0.772 23 Q CB 0.865 29.734 28.738 0.219 0.000 1.489 23 Q HN -0.088 nan 8.270 nan 0.000 0.420 24 E N 0.803 121.208 120.200 0.343 0.000 2.442 24 E HA 0.046 4.395 4.350 -0.002 0.000 0.262 24 E C -0.897 175.748 176.600 0.075 0.000 1.004 24 E CA 0.491 56.941 56.400 0.083 0.000 0.928 24 E CB 0.354 30.065 29.700 0.017 0.000 0.937 24 E HN 0.288 nan 8.360 nan 0.000 0.446 25 D N 3.056 123.437 120.400 -0.032 0.000 2.462 25 D HA 0.068 4.707 4.640 -0.002 0.000 0.249 25 D C -0.102 176.206 176.300 0.014 0.000 1.117 25 D CA -0.285 53.772 54.000 0.095 0.000 0.900 25 D CB 0.199 41.146 40.800 0.246 0.000 1.039 25 D HN 0.530 nan 8.370 nan 0.000 0.516 26 W N 1.088 122.425 121.300 0.063 0.000 2.468 26 W HA -0.071 4.588 4.660 -0.001 0.000 0.262 26 W C 2.162 178.684 176.519 0.004 0.000 1.241 26 W CA 0.328 57.695 57.345 0.036 0.000 1.232 26 W CB 0.172 29.644 29.460 0.020 0.000 1.124 26 W HN 0.448 nan 8.180 nan 0.000 0.597 27 E N -0.433 119.838 120.200 0.119 0.000 2.051 27 E HA -0.246 4.103 4.350 -0.002 0.000 0.192 27 E C 1.600 178.197 176.600 -0.006 0.000 0.991 27 E CA 1.431 57.811 56.400 -0.033 0.000 0.799 27 E CB -0.429 29.127 29.700 -0.239 0.000 0.748 27 E HN 0.315 nan 8.360 nan 0.000 0.449 28 Y N 0.435 120.872 120.300 0.229 0.000 2.395 28 Y HA -0.006 4.544 4.550 -0.001 0.000 0.293 28 Y C 2.124 178.131 175.900 0.178 0.000 1.123 28 Y CA 0.572 58.882 58.100 0.350 0.000 1.227 28 Y CB -0.095 38.502 38.460 0.229 0.000 1.012 28 Y HN 0.079 nan 8.280 nan 0.000 0.552 29 I N -0.688 119.964 120.570 0.135 0.000 2.163 29 I HA -0.284 3.885 4.170 -0.002 0.000 0.240 29 I C 1.920 178.063 176.117 0.045 0.000 1.081 29 I CA 1.019 62.314 61.300 -0.007 0.000 1.353 29 I CB -0.334 37.485 38.000 -0.301 0.000 1.054 29 I HN 0.130 nan 8.210 nan 0.000 0.407 30 I N 1.034 121.638 120.570 0.057 0.000 2.286 30 I HA -0.176 3.993 4.170 -0.002 0.000 0.248 30 I C 2.723 178.696 176.117 -0.241 0.000 1.115 30 I CA 1.695 62.983 61.300 -0.020 0.000 1.392 30 I CB -2.058 35.957 38.000 0.025 0.000 1.065 30 I HN 0.250 nan 8.210 nan 0.000 0.418 31 G N 0.459 109.015 108.800 -0.406 0.000 2.440 31 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.218 31 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.218 31 G C 1.702 175.828 174.900 -1.291 0.000 1.154 31 G CA 0.521 44.871 45.100 -1.250 0.000 0.767 31 G HN 0.320 nan 8.290 nan 0.000 0.552 32 F N 1.244 120.776 119.950 -0.695 0.000 2.134 32 F HA -0.088 4.438 4.527 -0.002 0.000 0.299 32 F C 2.707 178.296 175.800 -0.352 0.000 1.097 32 F CA 1.017 58.792 58.000 -0.375 0.000 1.264 32 F CB -0.547 38.406 39.000 -0.077 0.000 1.001 32 F HN 0.206 nan 8.300 nan 0.000 0.479 33 C N 0.558 119.667 119.300 -0.318 0.000 2.432 33 C HA -0.190 4.269 4.460 -0.002 0.000 0.277 33 C C 2.522 177.272 174.990 -0.400 0.000 1.249 33 C CA 1.335 60.126 59.018 -0.379 0.000 1.725 33 C CB -1.110 26.495 27.740 -0.225 0.000 2.028 33 C HN 0.472 nan 8.230 nan 0.000 0.477 34 D N -0.059 120.111 120.400 -0.385 0.000 2.178 34 D HA -0.126 4.513 4.640 -0.002 0.000 0.201 34 D C 2.160 178.265 176.300 -0.325 0.000 0.980 34 D CA 1.221 55.026 54.000 -0.324 0.000 0.842 34 D CB -0.475 40.140 40.800 -0.309 0.000 0.948 34 D HN 0.484 nan 8.370 nan 0.000 0.472 35 Q N 0.635 120.174 119.800 -0.436 0.000 2.046 35 Q HA -0.045 4.294 4.340 -0.002 0.000 0.200 35 Q C 2.218 178.055 176.000 -0.272 0.000 0.975 35 Q CA 0.910 56.536 55.803 -0.295 0.000 0.836 35 Q CB -0.316 28.270 28.738 -0.254 0.000 0.896 35 Q HN 0.300 nan 8.270 nan 0.000 0.428 36 I N 0.751 121.072 120.570 -0.414 0.000 2.151 36 I HA -0.337 3.832 4.170 -0.002 0.000 0.243 36 I C 1.559 177.541 176.117 -0.225 0.000 1.080 36 I CA 1.285 62.376 61.300 -0.349 0.000 1.339 36 I CB -0.475 37.241 38.000 -0.473 0.000 1.039 36 I HN 0.280 nan 8.210 nan 0.000 0.409 37 N N 0.965 119.526 118.700 -0.233 0.000 2.364 37 N HA -0.149 4.590 4.740 -0.002 0.000 0.183 37 N C 1.658 177.093 175.510 -0.124 0.000 1.022 37 N CA 1.129 54.078 53.050 -0.168 0.000 0.883 37 N CB -0.173 38.211 38.487 -0.170 0.000 0.965 37 N HN 0.457 nan 8.380 nan 0.000 0.438 38 K N 0.419 120.746 120.400 -0.121 0.000 2.186 38 K HA 0.063 4.382 4.320 -0.002 0.000 0.202 38 K C 0.149 176.712 176.600 -0.061 0.000 1.052 38 K CA 0.455 56.695 56.287 -0.079 0.000 0.965 38 K CB 0.276 32.739 32.500 -0.062 0.000 0.746 38 K HN 0.253 nan 8.250 nan 0.000 0.457 39 E N 1.510 121.668 120.200 -0.071 0.000 2.313 39 E HA -0.024 4.325 4.350 -0.002 0.000 0.276 39 E C 0.713 177.284 176.600 -0.048 0.000 1.031 39 E CA -0.149 56.222 56.400 -0.049 0.000 0.857 39 E CB 1.476 31.148 29.700 -0.046 0.000 1.040 39 E HN -0.036 nan 8.360 nan 0.000 0.408 40 L N 2.616 123.818 121.223 -0.034 0.000 2.131 40 L HA -0.150 4.189 4.340 -0.002 0.000 0.210 40 L C 1.208 178.058 176.870 -0.033 0.000 1.092 40 L CA 1.924 56.745 54.840 -0.032 0.000 0.759 40 L CB -0.013 42.032 42.059 -0.023 0.000 0.903 40 L HN 0.454 nan 8.230 nan 0.000 0.435 41 E N -1.129 119.054 120.200 -0.028 0.000 2.651 41 E HA 0.191 4.540 4.350 -0.002 0.000 0.208 41 E C 1.723 178.307 176.600 -0.027 0.000 0.997 41 E CA 0.582 56.967 56.400 -0.025 0.000 1.020 41 E CB 0.295 29.987 29.700 -0.013 0.000 1.052 41 E HN 0.544 nan 8.360 nan 0.000 0.465 42 G N 2.925 111.699 108.800 -0.044 0.000 2.476 42 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.218 42 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.218 42 G C -0.785 174.095 174.900 -0.033 0.000 1.164 42 G CA 0.640 45.701 45.100 -0.065 0.000 0.768 42 G HN 0.248 nan 8.290 nan 0.000 0.560 43 P HA -0.082 nan 4.420 nan 0.000 0.214 43 P C 1.780 179.034 177.300 -0.077 0.000 1.163 43 P CA 1.469 64.579 63.100 0.017 0.000 0.883 43 P CB -0.060 31.611 31.700 -0.048 0.000 0.788 44 Q N -0.921 118.837 119.800 -0.070 0.000 2.119 44 Q HA -0.075 4.264 4.340 -0.002 0.000 0.201 44 Q C 2.154 178.147 176.000 -0.012 0.000 0.972 44 Q CA 1.237 57.003 55.803 -0.061 0.000 0.847 44 Q CB -0.878 27.836 28.738 -0.041 0.000 0.903 44 Q HN 0.284 nan 8.270 nan 0.000 0.433 45 I N 0.150 120.728 120.570 0.013 0.000 2.233 45 I HA -0.198 3.971 4.170 -0.002 0.000 0.243 45 I C 2.239 178.423 176.117 0.112 0.000 1.093 45 I CA 0.804 62.137 61.300 0.054 0.000 1.380 45 I CB -0.466 37.564 38.000 0.051 0.000 1.067 45 I HN 0.203 nan 8.210 nan 0.000 0.413 46 A N 1.066 123.965 122.820 0.130 0.000 1.883 46 A HA -0.211 4.108 4.320 -0.002 0.000 0.217 46 A C 2.422 180.171 177.584 0.275 0.000 1.186 46 A CA 2.429 54.641 52.037 0.292 0.000 0.624 46 A CB -1.216 17.926 19.000 0.235 0.000 0.822 46 A HN 0.374 nan 8.150 nan 0.000 0.444 47 V N -2.021 117.938 119.914 0.074 0.000 2.490 47 V HA -0.231 3.888 4.120 -0.002 0.000 0.250 47 V C 2.214 178.414 176.094 0.176 0.000 1.061 47 V CA 2.082 64.329 62.300 -0.088 0.000 1.064 47 V CB -1.004 30.494 31.823 -0.543 0.000 0.670 47 V HN 0.521 nan 8.190 nan 0.000 0.461 48 R N -0.424 120.169 120.500 0.155 0.000 2.073 48 R HA 0.043 4.382 4.340 -0.002 0.000 0.229 48 R C 2.266 178.685 176.300 0.198 0.000 1.120 48 R CA 1.432 57.639 56.100 0.180 0.000 0.967 48 R CB -0.507 29.860 30.300 0.111 0.000 0.862 48 R HN 0.384 nan 8.270 nan 0.000 0.436 49 L N 0.771 122.110 121.223 0.194 0.000 2.046 49 L HA -0.148 4.191 4.340 -0.002 0.000 0.208 49 L C 2.220 179.210 176.870 0.201 0.000 1.077 49 L CA 1.609 56.564 54.840 0.191 0.000 0.747 49 L CB -0.620 41.566 42.059 0.213 0.000 0.896 49 L HN 0.160 nan 8.230 nan 0.000 0.432 50 L N -1.431 119.932 121.223 0.233 0.000 2.056 50 L HA -0.179 4.160 4.340 -0.002 0.000 0.207 50 L C 2.658 179.694 176.870 0.276 0.000 1.078 50 L CA 1.078 56.054 54.840 0.226 0.000 0.749 50 L CB -0.784 41.455 42.059 0.300 0.000 0.901 50 L HN 0.266 nan 8.230 nan 0.000 0.433 51 A N -0.280 122.771 122.820 0.385 0.000 1.917 51 A HA -0.346 3.973 4.320 -0.002 0.000 0.219 51 A C 2.120 179.809 177.584 0.174 0.000 1.182 51 A CA 2.372 54.582 52.037 0.289 0.000 0.633 51 A CB -0.914 18.255 19.000 0.280 0.000 0.819 51 A HN 0.547 nan 8.150 nan 0.000 0.448 52 H N -0.153 118.973 119.070 0.095 0.000 2.326 52 H HA -0.031 4.524 4.556 -0.002 0.000 0.301 52 H C 1.929 177.275 175.328 0.031 0.000 1.081 52 H CA 1.984 58.062 56.048 0.050 0.000 1.334 52 H CB 0.030 29.819 29.762 0.045 0.000 1.385 52 H HN 0.257 nan 8.280 nan 0.000 0.504 53 K N 0.363 120.736 120.400 -0.045 0.000 2.097 53 K HA -0.086 4.233 4.320 -0.002 0.000 0.206 53 K C 2.359 178.894 176.600 -0.108 0.000 1.049 53 K CA 1.213 57.421 56.287 -0.131 0.000 0.933 53 K CB -0.300 32.155 32.500 -0.076 0.000 0.717 53 K HN 0.454 nan 8.250 nan 0.000 0.442 54 I N 1.132 121.685 120.570 -0.029 0.000 2.493 54 I HA -0.234 3.935 4.170 -0.002 0.000 0.254 54 I C 1.546 177.641 176.117 -0.037 0.000 1.160 54 I CA 1.141 62.436 61.300 -0.007 0.000 1.445 54 I CB -0.139 37.894 38.000 0.054 0.000 1.086 54 I HN 0.174 nan 8.210 nan 0.000 0.433 55 Q N -0.030 119.726 119.800 -0.072 0.000 2.246 55 Q HA 0.126 4.465 4.340 -0.002 0.000 0.202 55 Q C 0.721 176.661 176.000 -0.101 0.000 0.883 55 Q CA -0.218 55.544 55.803 -0.068 0.000 0.952 55 Q CB 0.475 29.186 28.738 -0.045 0.000 1.078 55 Q HN 0.236 nan 8.270 nan 0.000 0.493 56 S N 1.289 116.907 115.700 -0.137 0.000 2.560 56 S HA 0.066 4.535 4.470 -0.002 0.000 0.284 56 S C -1.708 172.860 174.600 -0.053 0.000 1.327 56 S CA -1.206 56.917 58.200 -0.128 0.000 1.055 56 S CB 0.695 63.816 63.200 -0.132 0.000 0.868 56 S HN 0.031 nan 8.310 nan 0.000 0.506 57 P HA 0.046 nan 4.420 nan 0.000 0.229 57 P C -0.450 176.855 177.300 0.009 0.000 1.160 57 P CA 0.686 63.782 63.100 -0.006 0.000 0.777 57 P CB 0.100 31.800 31.700 -0.001 0.000 0.814 58 Q N 0.299 120.104 119.800 0.007 0.000 2.472 58 Q HA 0.058 4.397 4.340 -0.002 0.000 0.227 58 Q C 1.148 177.187 176.000 0.064 0.000 1.156 58 Q CA -0.122 55.704 55.803 0.037 0.000 0.924 58 Q CB 0.410 29.167 28.738 0.032 0.000 1.354 58 Q HN 0.279 nan 8.270 nan 0.000 0.525 59 E N 3.604 123.853 120.200 0.082 0.000 2.136 59 E HA -0.288 4.061 4.350 -0.002 0.000 0.208 59 E C 1.047 177.774 176.600 0.212 0.000 1.035 59 E CA 1.717 58.186 56.400 0.114 0.000 0.838 59 E CB 0.041 29.803 29.700 0.103 0.000 0.748 59 E HN 0.860 nan 8.360 nan 0.000 0.459 60 W N 1.170 122.459 121.300 -0.018 0.000 2.363 60 W HA -0.194 4.465 4.660 -0.002 0.000 0.296 60 W C 2.096 178.596 176.519 -0.031 0.000 1.212 60 W CA 1.207 58.540 57.345 -0.020 0.000 1.260 60 W CB 0.039 29.488 29.460 -0.017 0.000 1.131 60 W HN 0.251 nan 8.180 nan 0.000 0.530 61 E N 0.343 120.539 120.200 -0.008 0.000 2.072 61 E HA -0.206 4.143 4.350 -0.002 0.000 0.191 61 E C 2.294 178.797 176.600 -0.161 0.000 0.985 61 E CA 1.468 57.766 56.400 -0.171 0.000 0.801 61 E CB -0.294 29.346 29.700 -0.100 0.000 0.750 61 E HN 0.218 nan 8.360 nan 0.000 0.452 62 A N 0.659 123.440 122.820 -0.066 0.000 1.898 62 A HA -0.145 4.174 4.320 -0.002 0.000 0.216 62 A C 2.051 179.612 177.584 -0.039 0.000 1.181 62 A CA 0.903 52.912 52.037 -0.047 0.000 0.620 62 A CB -0.503 18.491 19.000 -0.009 0.000 0.819 62 A HN 0.261 nan 8.150 nan 0.000 0.442 63 L N -0.049 121.178 121.223 0.006 0.000 2.046 63 L HA -0.206 4.133 4.340 -0.002 0.000 0.208 63 L C 2.673 179.480 176.870 -0.107 0.000 1.077 63 L CA 2.051 56.916 54.840 0.042 0.000 0.747 63 L CB -1.033 41.179 42.059 0.254 0.000 0.896 63 L HN 0.487 nan 8.230 nan 0.000 0.432 64 Q N -1.514 118.069 119.800 -0.362 0.000 2.119 64 Q HA -0.139 4.200 4.340 -0.002 0.000 0.201 64 Q C 2.276 178.096 176.000 -0.300 0.000 0.972 64 Q CA 1.375 56.882 55.803 -0.493 0.000 0.847 64 Q CB -0.248 28.013 28.738 -0.795 0.000 0.903 64 Q HN 0.570 nan 8.270 nan 0.000 0.433 65 A N 0.842 123.530 122.820 -0.221 0.000 1.933 65 A HA -0.146 4.173 4.320 -0.002 0.000 0.218 65 A C 2.025 179.588 177.584 -0.035 0.000 1.175 65 A CA 1.030 52.985 52.037 -0.137 0.000 0.628 65 A CB -0.572 18.373 19.000 -0.091 0.000 0.814 65 A HN 0.285 nan 8.150 nan 0.000 0.444 66 L N -0.900 120.321 121.223 -0.003 0.000 2.141 66 L HA -0.130 4.209 4.340 -0.002 0.000 0.209 66 L C 2.708 179.621 176.870 0.070 0.000 1.094 66 L CA 1.560 56.445 54.840 0.075 0.000 0.763 66 L CB -0.713 41.388 42.059 0.070 0.000 0.908 66 L HN 0.323 nan 8.230 nan 0.000 0.437 67 T N -0.636 113.911 114.554 -0.012 0.000 2.777 67 T HA -0.133 4.216 4.350 -0.002 0.000 0.266 67 T C 2.016 176.679 174.700 -0.061 0.000 1.040 67 T CA 1.204 63.286 62.100 -0.031 0.000 1.141 67 T CB -0.088 68.693 68.868 -0.145 0.000 0.868 67 T HN 0.044 nan 8.240 nan 0.000 0.444 68 V N 1.751 121.593 119.914 -0.121 0.000 2.343 68 V HA -0.120 3.999 4.120 -0.002 0.000 0.247 68 V C 2.408 178.532 176.094 0.049 0.000 1.051 68 V CA 1.346 63.591 62.300 -0.092 0.000 1.036 68 V CB -0.708 31.012 31.823 -0.173 0.000 0.654 68 V HN 0.342 nan 8.190 nan 0.000 0.451 69 L N 0.592 121.889 121.223 0.125 0.000 2.012 69 L HA -0.226 4.113 4.340 -0.002 0.000 0.210 69 L C 2.423 179.455 176.870 0.271 0.000 1.073 69 L CA 2.557 57.554 54.840 0.261 0.000 0.748 69 L CB -0.815 41.468 42.059 0.373 0.000 0.891 69 L HN 0.480 nan 8.230 nan 0.000 0.431 70 E N -0.770 119.587 120.200 0.262 0.000 2.077 70 E HA -0.227 4.122 4.350 -0.002 0.000 0.193 70 E C 2.075 178.795 176.600 0.201 0.000 0.989 70 E CA 1.215 57.785 56.400 0.284 0.000 0.800 70 E CB -0.215 29.629 29.700 0.241 0.000 0.746 70 E HN 0.638 nan 8.360 nan 0.000 0.452 71 A N 0.462 123.372 122.820 0.150 0.000 1.930 71 A HA -0.082 4.238 4.320 -0.002 0.000 0.217 71 A C 1.537 179.117 177.584 -0.007 0.000 1.175 71 A CA 0.775 52.892 52.037 0.133 0.000 0.627 71 A CB -0.620 18.479 19.000 0.165 0.000 0.815 71 A HN 0.415 nan 8.150 nan 0.000 0.443 75 N N 0.386 119.044 118.700 -0.070 0.000 2.250 75 N HA 0.067 4.806 4.740 -0.002 0.000 0.190 75 N C 0.722 176.117 175.510 -0.192 0.000 1.116 75 N CA 0.451 53.431 53.050 -0.117 0.000 0.881 75 N CB 0.699 39.117 38.487 -0.115 0.000 1.006 75 N HN 0.084 nan 8.380 nan 0.000 0.491 76 C N 1.159 120.291 119.300 -0.280 0.000 2.778 76 C HA 0.446 4.905 4.460 -0.002 0.000 0.294 76 C C 1.502 176.327 174.990 -0.275 0.000 1.331 76 C CA -0.596 58.233 59.018 -0.314 0.000 1.741 76 C CB -1.080 26.345 27.740 -0.524 0.000 2.106 76 C HN 0.500 nan 8.230 nan 0.000 0.603 77 G N 1.371 109.987 108.800 -0.308 0.000 2.668 77 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.266 77 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.266 77 G C 0.935 175.421 174.900 -0.690 0.000 1.328 77 G CA 0.479 45.357 45.100 -0.370 0.000 0.911 77 G HN 0.443 nan 8.290 nan 0.000 0.567 78 R N 0.789 121.089 120.500 -0.333 0.000 2.105 78 R HA -0.140 4.199 4.340 -0.002 0.000 0.239 78 R C 2.932 179.130 176.300 -0.169 0.000 1.135 78 R CA 2.012 58.008 56.100 -0.174 0.000 0.967 78 R CB -0.357 29.923 30.300 -0.034 0.000 0.861 78 R HN 0.715 nan 8.270 nan 0.000 0.442 79 R N -1.017 119.391 120.500 -0.153 0.000 2.120 79 R HA -0.168 4.171 4.340 -0.002 0.000 0.234 79 R C 2.002 178.223 176.300 -0.131 0.000 1.123 79 R CA 1.549 57.579 56.100 -0.116 0.000 0.975 79 R CB -0.829 29.418 30.300 -0.090 0.000 0.866 79 R HN 0.241 nan 8.270 nan 0.000 0.446 80 F N 2.033 121.795 119.950 -0.313 0.000 2.187 80 F HA -0.030 4.496 4.527 -0.002 0.000 0.295 80 F C 2.222 177.862 175.800 -0.267 0.000 1.091 80 F CA 1.172 58.988 58.000 -0.306 0.000 1.308 80 F CB -0.105 38.692 39.000 -0.339 0.000 1.030 80 F HN -0.044 nan 8.300 nan 0.000 0.487 81 H N 0.119 119.092 119.070 -0.162 0.000 2.387 81 H HA -0.138 4.417 4.556 -0.002 0.000 0.299 81 H C 1.817 176.941 175.328 -0.340 0.000 1.099 81 H CA 1.679 57.553 56.048 -0.291 0.000 1.315 81 H CB -1.243 28.406 29.762 -0.188 0.000 1.380 81 H HN 0.449 nan 8.280 nan 0.000 0.513 82 N N 0.346 118.959 118.700 -0.145 0.000 2.309 82 N HA -0.111 4.628 4.740 -0.002 0.000 0.182 82 N C 1.545 176.916 175.510 -0.230 0.000 1.018 82 N CA 0.471 53.424 53.050 -0.161 0.000 0.876 82 N CB 0.225 38.642 38.487 -0.118 0.000 0.972 82 N HN 0.327 nan 8.380 nan 0.000 0.434 83 E N 0.456 120.442 120.200 -0.355 0.000 2.170 83 E HA -0.015 4.334 4.350 -0.002 0.000 0.191 83 E C 2.109 178.438 176.600 -0.452 0.000 0.981 83 E CA 0.439 56.608 56.400 -0.385 0.000 0.830 83 E CB -0.098 29.319 29.700 -0.473 0.000 0.775 83 E HN 0.162 nan 8.360 nan 0.000 0.470 84 V N 0.812 120.335 119.914 -0.652 0.000 2.548 84 V HA -0.090 4.029 4.120 -0.002 0.000 0.249 84 V C 1.987 177.976 176.094 -0.176 0.000 1.055 84 V CA 1.714 63.665 62.300 -0.581 0.000 1.065 84 V CB -0.562 30.781 31.823 -0.799 0.000 0.681 84 V HN 0.259 nan 8.190 nan 0.000 0.462 85 G N 0.194 108.854 108.800 -0.234 0.000 3.279 85 G HA2 0.043 4.002 3.960 -0.002 0.000 0.230 85 G HA3 0.043 4.002 3.960 -0.002 0.000 0.230 85 G C 0.416 175.192 174.900 -0.205 0.000 1.230 85 G CA -0.127 44.864 45.100 -0.182 0.000 0.891 85 G HN 0.412 nan 8.290 nan 0.000 0.518 86 K N -0.460 119.856 120.400 -0.140 0.000 2.259 86 K HA 0.389 4.708 4.320 -0.002 0.000 0.252 86 K C -0.016 176.545 176.600 -0.065 0.000 0.936 86 K CA -1.014 55.188 56.287 -0.142 0.000 0.810 86 K CB 1.576 34.047 32.500 -0.049 0.000 1.143 86 K HN -0.063 nan 8.250 nan 0.000 0.427 87 F N 1.352 121.331 119.950 0.048 0.000 2.250 87 F HA -0.137 4.390 4.527 -0.001 0.000 0.301 87 F C 2.396 178.215 175.800 0.031 0.000 1.077 87 F CA 1.162 59.182 58.000 0.034 0.000 1.348 87 F CB -0.326 38.686 39.000 0.020 0.000 1.040 87 F HN 0.602 nan 8.300 nan 0.000 0.509 88 R N -0.622 120.001 120.500 0.205 0.000 2.105 88 R HA -0.235 4.104 4.340 -0.002 0.000 0.239 88 R C 2.181 178.578 176.300 0.161 0.000 1.135 88 R CA 1.882 58.070 56.100 0.148 0.000 0.967 88 R CB -0.495 29.872 30.300 0.113 0.000 0.861 88 R HN 0.333 nan 8.270 nan 0.000 0.442 89 F N 0.203 120.165 119.950 0.020 0.000 2.274 89 F HA 0.132 4.658 4.527 -0.001 0.000 0.288 89 F C 1.652 177.484 175.800 0.053 0.000 1.069 89 F CA 0.534 58.543 58.000 0.015 0.000 1.343 89 F CB -0.194 38.780 39.000 -0.043 0.000 1.089 89 F HN -0.092 nan 8.300 nan 0.000 0.517 90 L N 0.735 121.965 121.223 0.011 0.000 2.081 90 L HA -0.304 4.035 4.340 -0.002 0.000 0.212 90 L C 2.110 178.935 176.870 -0.074 0.000 1.080 90 L CA 1.442 56.262 54.840 -0.034 0.000 0.754 90 L CB -0.973 41.154 42.059 0.114 0.000 0.893 90 L HN 0.216 nan 8.230 nan 0.000 0.433 91 N N -0.330 118.364 118.700 -0.009 0.000 2.223 91 N HA -0.164 4.575 4.740 -0.002 0.000 0.185 91 N C 1.749 177.154 175.510 -0.175 0.000 1.016 91 N CA 0.974 53.981 53.050 -0.072 0.000 0.863 91 N CB -0.152 38.311 38.487 -0.041 0.000 0.983 91 N HN 0.358 nan 8.380 nan 0.000 0.429 92 E N 0.844 120.919 120.200 -0.208 0.000 2.150 92 E HA -0.048 4.301 4.350 -0.002 0.000 0.193 92 E C 2.192 178.648 176.600 -0.241 0.000 0.985 92 E CA 0.335 56.605 56.400 -0.217 0.000 0.814 92 E CB -0.158 29.413 29.700 -0.216 0.000 0.752 92 E HN 0.416 nan 8.360 nan 0.000 0.466 93 L N 0.279 121.313 121.223 -0.314 0.000 2.072 93 L HA -0.067 4.272 4.340 -0.002 0.000 0.205 93 L C 2.510 179.306 176.870 -0.124 0.000 1.079 93 L CA 0.662 55.378 54.840 -0.207 0.000 0.752 93 L CB -0.358 41.587 42.059 -0.189 0.000 0.906 93 L HN 0.070 nan 8.230 nan 0.000 0.436 94 I N 0.074 120.568 120.570 -0.126 0.000 2.335 94 I HA -0.317 3.852 4.170 -0.002 0.000 0.251 94 I C 2.345 178.367 176.117 -0.158 0.000 1.129 94 I CA 1.434 62.669 61.300 -0.109 0.000 1.402 94 I CB -0.311 37.619 38.000 -0.116 0.000 1.069 94 I HN 0.245 nan 8.210 nan 0.000 0.424 95 K N 0.230 120.485 120.400 -0.241 0.000 2.211 95 K HA -0.074 4.245 4.320 -0.002 0.000 0.203 95 K C 1.921 178.494 176.600 -0.044 0.000 1.050 95 K CA 0.893 57.040 56.287 -0.233 0.000 0.945 95 K CB -0.036 32.320 32.500 -0.240 0.000 0.732 95 K HN 0.185 nan 8.250 nan 0.000 0.451 96 V N 0.913 120.796 119.914 -0.052 0.000 2.871 96 V HA -0.131 3.988 4.120 -0.002 0.000 0.256 96 V C 1.915 178.013 176.094 0.008 0.000 1.082 96 V CA 1.415 63.707 62.300 -0.015 0.000 1.105 96 V CB 0.130 31.936 31.823 -0.027 0.000 0.713 96 V HN 0.247 nan 8.190 nan 0.000 0.473 97 V N -4.223 115.695 119.914 0.008 0.000 3.635 97 V HA 0.323 4.442 4.120 -0.002 0.000 0.266 97 V C 0.999 177.121 176.094 0.046 0.000 1.316 97 V CA 0.348 62.661 62.300 0.022 0.000 1.060 97 V CB 0.536 32.365 31.823 0.011 0.000 0.820 97 V HN 0.288 nan 8.190 nan 0.000 0.447 98 S N 1.872 117.622 115.700 0.084 0.000 2.505 98 S HA 0.391 4.860 4.470 -0.002 0.000 0.276 98 S C -1.201 173.492 174.600 0.154 0.000 1.274 98 S CA -0.750 57.543 58.200 0.155 0.000 1.053 98 S CB 1.325 64.718 63.200 0.320 0.000 0.919 98 S HN 0.270 nan 8.310 nan 0.000 0.490 99 P HA -0.084 nan 4.420 nan 0.000 0.216 99 P C 1.158 178.457 177.300 -0.001 0.000 1.153 99 P CA 0.924 64.044 63.100 0.034 0.000 0.848 99 P CB 0.097 31.802 31.700 0.008 0.000 0.787 100 K N -2.004 118.368 120.400 -0.048 0.000 2.442 100 K HA -0.176 4.143 4.320 -0.002 0.000 0.199 100 K C 0.608 176.918 176.600 -0.483 0.000 1.044 100 K CA 1.364 57.484 56.287 -0.277 0.000 0.941 100 K CB -0.102 32.161 32.500 -0.394 0.000 0.759 100 K HN 0.189 nan 8.250 nan 0.000 0.472 101 Y N -1.421 118.875 120.300 -0.006 0.000 2.941 101 Y HA 0.165 4.714 4.550 -0.002 0.000 0.133 101 Y C 1.494 177.392 175.900 -0.003 0.000 0.874 101 Y CA -0.482 57.615 58.100 -0.004 0.000 1.843 101 Y CB 0.229 38.687 38.460 -0.005 0.000 1.233 101 Y HN -0.266 nan 8.280 nan 0.000 0.325 102 L N 0.031 121.377 121.223 0.205 0.000 2.590 102 L HA 0.278 4.617 4.340 -0.002 0.000 0.227 102 L C 2.200 179.111 176.870 0.068 0.000 1.099 102 L CA 0.593 55.492 54.840 0.099 0.000 0.872 102 L CB -0.504 41.597 42.059 0.070 0.000 1.088 102 L HN 0.572 nan 8.230 nan 0.000 0.479 103 G N 0.866 109.715 108.800 0.083 0.000 2.624 103 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.221 103 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.221 103 G C 1.108 176.028 174.900 0.033 0.000 1.169 103 G CA 1.355 46.487 45.100 0.054 0.000 0.771 103 G HN 0.341 nan 8.290 nan 0.000 0.598 104 D N 0.184 120.601 120.400 0.028 0.000 2.263 104 D HA -0.039 4.600 4.640 -0.002 0.000 0.208 104 D C 2.283 178.593 176.300 0.016 0.000 0.971 104 D CA 0.626 54.635 54.000 0.016 0.000 0.867 104 D CB -0.025 40.780 40.800 0.008 0.000 0.929 104 D HN 0.354 nan 8.370 nan 0.000 0.492 105 R N 0.139 120.651 120.500 0.020 0.000 2.432 105 R HA 0.194 4.533 4.340 -0.002 0.000 0.260 105 R C -0.178 176.133 176.300 0.018 0.000 0.935 105 R CA -0.081 56.029 56.100 0.018 0.000 1.080 105 R CB 1.368 31.679 30.300 0.019 0.000 1.155 105 R HN -0.084 nan 8.270 nan 0.000 0.531 106 V N 1.683 121.609 119.914 0.020 0.000 2.483 106 V HA 0.153 4.272 4.120 -0.002 0.000 0.295 106 V C 0.590 176.695 176.094 0.019 0.000 1.035 106 V CA -0.910 61.401 62.300 0.019 0.000 0.896 106 V CB 1.782 33.617 31.823 0.019 0.000 0.986 106 V HN 0.296 nan 8.190 nan 0.000 0.447 107 S N 2.620 118.333 115.700 0.022 0.000 2.569 107 S HA 0.056 4.525 4.470 -0.002 0.000 0.274 107 S C 0.887 175.500 174.600 0.022 0.000 1.353 107 S CA 0.102 58.315 58.200 0.022 0.000 1.023 107 S CB 0.800 64.017 63.200 0.029 0.000 0.876 107 S HN 0.760 nan 8.310 nan 0.000 0.540 108 E N 1.057 121.268 120.200 0.019 0.000 2.208 108 E HA -0.000 4.349 4.350 -0.002 0.000 0.193 108 E C 1.841 178.454 176.600 0.022 0.000 0.988 108 E CA 1.153 57.563 56.400 0.017 0.000 0.828 108 E CB -0.090 29.618 29.700 0.013 0.000 0.763 108 E HN 0.729 nan 8.360 nan 0.000 0.478 109 K N -0.451 119.966 120.400 0.028 0.000 2.002 109 K HA -0.113 4.206 4.320 -0.002 0.000 0.209 109 K C 2.033 178.657 176.600 0.041 0.000 1.048 109 K CA 1.476 57.785 56.287 0.038 0.000 0.930 109 K CB -0.219 32.310 32.500 0.049 0.000 0.714 109 K HN 0.016 nan 8.250 nan 0.000 0.438 110 V N 1.967 121.906 119.914 0.042 0.000 2.261 110 V HA -0.281 3.838 4.120 -0.002 0.000 0.246 110 V C 2.406 178.514 176.094 0.024 0.000 1.047 110 V CA 1.817 64.139 62.300 0.037 0.000 1.015 110 V CB -0.429 31.414 31.823 0.033 0.000 0.642 110 V HN 0.363 nan 8.190 nan 0.000 0.446 111 K N -0.327 120.085 120.400 0.020 0.000 2.063 111 K HA -0.217 4.102 4.320 -0.002 0.000 0.208 111 K C 2.122 178.730 176.600 0.012 0.000 1.048 111 K CA 2.120 58.416 56.287 0.014 0.000 0.928 111 K CB -0.319 32.190 32.500 0.015 0.000 0.713 111 K HN 0.494 nan 8.250 nan 0.000 0.442 112 T N 0.735 115.298 114.554 0.016 0.000 2.821 112 T HA -0.106 4.243 4.350 -0.002 0.000 0.267 112 T C 1.668 176.374 174.700 0.009 0.000 1.046 112 T CA 1.508 63.617 62.100 0.014 0.000 1.139 112 T CB -0.103 68.776 68.868 0.017 0.000 0.871 112 T HN 0.209 nan 8.240 nan 0.000 0.454 113 K N 1.285 121.693 120.400 0.014 0.000 2.057 113 K HA 0.014 4.333 4.320 -0.002 0.000 0.206 113 K C 2.017 178.599 176.600 -0.030 0.000 1.050 113 K CA 1.006 57.297 56.287 0.007 0.000 0.935 113 K CB -0.796 31.723 32.500 0.032 0.000 0.715 113 K HN 0.156 nan 8.250 nan 0.000 0.439 114 V N 1.160 121.060 119.914 -0.022 0.000 2.343 114 V HA -0.225 3.894 4.120 -0.002 0.000 0.247 114 V C 2.238 178.284 176.094 -0.081 0.000 1.051 114 V CA 1.453 63.722 62.300 -0.052 0.000 1.036 114 V CB -0.446 31.366 31.823 -0.018 0.000 0.654 114 V HN 0.270 nan 8.190 nan 0.000 0.451 115 I N 0.217 120.774 120.570 -0.021 0.000 2.226 115 I HA -0.220 3.949 4.170 -0.002 0.000 0.245 115 I C 2.571 178.692 176.117 0.007 0.000 1.100 115 I CA 1.790 63.111 61.300 0.035 0.000 1.374 115 I CB -1.170 36.865 38.000 0.058 0.000 1.057 115 I HN 0.547 nan 8.210 nan 0.000 0.413 116 E N 1.339 121.520 120.200 -0.031 0.000 2.058 116 E HA -0.224 4.125 4.350 -0.002 0.000 0.194 116 E C 2.429 178.914 176.600 -0.191 0.000 0.997 116 E CA 1.257 57.630 56.400 -0.044 0.000 0.801 116 E CB -0.067 29.616 29.700 -0.028 0.000 0.746 116 E HN 0.439 nan 8.360 nan 0.000 0.450 117 L N 0.263 121.279 121.223 -0.345 0.000 2.056 117 L HA -0.191 4.148 4.340 -0.002 0.000 0.207 117 L C 2.670 178.748 176.870 -1.320 0.000 1.078 117 L CA 0.396 54.755 54.840 -0.801 0.000 0.749 117 L CB -0.365 41.229 42.059 -0.775 0.000 0.901 117 L HN 0.246 nan 8.230 nan 0.000 0.433 118 L N -0.882 119.873 121.223 -0.781 0.000 1.989 118 L HA -0.283 4.056 4.340 -0.002 0.000 0.211 118 L C 2.448 179.121 176.870 -0.328 0.000 1.071 118 L CA 1.909 56.495 54.840 -0.424 0.000 0.749 118 L CB -1.007 41.043 42.059 -0.015 0.000 0.890 118 L HN 0.188 nan 8.230 nan 0.000 0.431 119 Y N -0.917 119.098 120.300 -0.476 0.000 2.224 119 Y HA -0.226 4.323 4.550 -0.001 0.000 0.289 119 Y C 2.900 178.571 175.900 -0.382 0.000 1.146 119 Y CA 1.578 59.284 58.100 -0.657 0.000 1.182 119 Y CB -0.493 37.661 38.460 -0.511 0.000 0.983 119 Y HN 0.233 nan 8.280 nan 0.000 0.524 120 S N -0.656 114.789 115.700 -0.424 0.000 2.382 120 S HA -0.180 4.289 4.470 -0.002 0.000 0.228 120 S C 1.802 176.290 174.600 -0.186 0.000 1.027 120 S CA 1.537 59.529 58.200 -0.347 0.000 0.991 120 S CB -0.541 62.510 63.200 -0.248 0.000 0.823 120 S HN 0.653 nan 8.310 nan 0.000 0.469 121 W N 2.644 123.824 121.300 -0.200 0.000 2.436 121 W HA 0.116 4.775 4.660 -0.002 0.000 0.284 121 W C 1.740 178.124 176.519 -0.226 0.000 1.225 121 W CA 0.830 58.068 57.345 -0.179 0.000 1.271 121 W CB -2.025 27.370 29.460 -0.107 0.000 1.114 121 W HN 0.387 nan 8.180 nan 0.000 0.559 125 L N 1.419 122.591 121.223 -0.086 0.000 2.426 125 L HA 0.331 4.670 4.340 -0.002 0.000 0.255 125 L C -2.059 174.762 176.870 -0.081 0.000 1.080 125 L CA -1.786 52.982 54.840 -0.120 0.000 0.960 125 L CB 1.324 43.269 42.059 -0.190 0.000 1.326 125 L HN 0.062 nan 8.230 nan 0.000 0.441 126 P HA -0.209 nan 4.420 nan 0.000 0.215 126 P C 0.967 178.243 177.300 -0.039 0.000 1.157 126 P CA 1.323 64.397 63.100 -0.043 0.000 0.874 126 P CB 0.332 32.013 31.700 -0.032 0.000 0.790 127 E N -0.390 119.784 120.200 -0.044 0.000 2.153 127 E HA -0.153 4.196 4.350 -0.002 0.000 0.194 127 E C 0.879 177.448 176.600 -0.052 0.000 0.988 127 E CA 0.904 57.280 56.400 -0.040 0.000 0.811 127 E CB -1.120 28.558 29.700 -0.036 0.000 0.746 127 E HN 0.245 nan 8.360 nan 0.000 0.466 128 E N 0.183 120.339 120.200 -0.072 0.000 1.842 128 E HA 0.253 4.602 4.350 -0.002 0.000 0.278 128 E C 0.661 177.215 176.600 -0.077 0.000 1.171 128 E CA 0.201 56.547 56.400 -0.090 0.000 1.127 128 E CB -0.192 29.438 29.700 -0.118 0.000 1.100 128 E HN 0.294 nan 8.360 nan 0.000 0.456 129 A N 3.457 126.239 122.820 -0.064 0.000 1.940 129 A HA -0.250 4.069 4.320 -0.002 0.000 0.219 129 A C 1.777 179.324 177.584 -0.062 0.000 1.176 129 A CA 1.419 53.432 52.037 -0.041 0.000 0.631 129 A CB -0.111 18.883 19.000 -0.010 0.000 0.814 129 A HN 0.416 nan 8.150 nan 0.000 0.446 130 K N -0.398 119.909 120.400 -0.154 0.000 2.147 130 K HA -0.058 4.261 4.320 -0.002 0.000 0.205 130 K C 1.719 178.202 176.600 -0.195 0.000 1.049 130 K CA 1.411 57.505 56.287 -0.322 0.000 0.936 130 K CB -0.380 31.660 32.500 -0.767 0.000 0.722 130 K HN 0.564 nan 8.250 nan 0.000 0.446 131 I N 1.411 121.919 120.570 -0.103 0.000 2.226 131 I HA -0.302 3.867 4.170 -0.002 0.000 0.245 131 I C 2.117 178.261 176.117 0.046 0.000 1.100 131 I CA 1.407 62.725 61.300 0.031 0.000 1.374 131 I CB -0.244 37.816 38.000 0.100 0.000 1.057 131 I HN 0.134 nan 8.210 nan 0.000 0.413 132 K N 0.509 120.885 120.400 -0.040 0.000 2.097 132 K HA -0.181 4.138 4.320 -0.002 0.000 0.206 132 K C 1.681 178.162 176.600 -0.198 0.000 1.049 132 K CA 1.404 57.578 56.287 -0.188 0.000 0.933 132 K CB -0.156 32.210 32.500 -0.223 0.000 0.717 132 K HN 0.317 nan 8.250 nan 0.000 0.442 133 D N 0.700 121.116 120.400 0.028 0.000 2.097 133 D HA -0.117 4.522 4.640 -0.002 0.000 0.197 133 D C 1.913 178.360 176.300 0.245 0.000 0.984 133 D CA 1.297 55.415 54.000 0.197 0.000 0.826 133 D CB -0.182 40.824 40.800 0.344 0.000 0.973 133 D HN 0.167 nan 8.370 nan 0.000 0.460 134 A N 0.298 123.282 122.820 0.273 0.000 1.908 134 A HA -0.235 4.084 4.320 -0.002 0.000 0.218 134 A C 2.209 179.912 177.584 0.199 0.000 1.181 134 A CA 1.359 53.554 52.037 0.264 0.000 0.627 134 A CB -1.028 18.122 19.000 0.249 0.000 0.818 134 A HN 0.318 nan 8.150 nan 0.000 0.445 135 Y N 0.483 120.824 120.300 0.069 0.000 2.133 135 Y HA -0.098 4.451 4.550 -0.001 0.000 0.287 135 Y C 1.566 177.550 175.900 0.140 0.000 1.134 135 Y CA 1.374 59.517 58.100 0.071 0.000 1.133 135 Y CB -0.717 37.767 38.460 0.041 0.000 0.987 135 Y HN 0.507 nan 8.280 nan 0.000 0.502 139 K N 1.592 121.876 120.400 -0.194 0.000 2.007 139 K HA -0.064 4.255 4.320 -0.002 0.000 0.206 139 K C 1.880 178.431 176.600 -0.083 0.000 1.047 139 K CA 1.669 57.858 56.287 -0.164 0.000 0.937 139 K CB -0.107 32.277 32.500 -0.193 0.000 0.718 139 K HN 0.312 nan 8.250 nan 0.000 0.438 140 R N 1.032 121.498 120.500 -0.056 0.000 2.249 140 R HA -0.130 4.210 4.340 -0.002 0.000 0.230 140 R C 1.308 177.594 176.300 -0.025 0.000 1.121 140 R CA 1.249 57.329 56.100 -0.032 0.000 0.997 140 R CB -0.135 30.156 30.300 -0.014 0.000 0.867 140 R HN 0.146 nan 8.270 nan 0.000 0.465 141 Q N -0.151 119.634 119.800 -0.025 0.000 2.319 141 Q HA 0.147 4.486 4.340 -0.002 0.000 0.202 141 Q C 1.065 177.053 176.000 -0.020 0.000 0.896 141 Q CA 0.730 56.525 55.803 -0.014 0.000 0.942 141 Q CB 1.390 30.131 28.738 0.004 0.000 1.083 141 Q HN 0.692 nan 8.270 nan 0.000 0.510 142 G N 1.110 109.889 108.800 -0.034 0.000 2.205 142 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.261 142 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.261 142 G C 0.927 175.806 174.900 -0.035 0.000 0.980 142 G CA 0.543 45.623 45.100 -0.034 0.000 0.632 142 G HN 0.350 nan 8.290 nan 0.000 0.533 143 I N 0.520 121.070 120.570 -0.034 0.000 2.208 143 I HA 0.013 4.182 4.170 -0.002 0.000 0.245 143 I C 1.430 177.521 176.117 -0.044 0.000 1.097 143 I CA 1.377 62.661 61.300 -0.027 0.000 1.363 143 I CB -0.124 37.866 38.000 -0.016 0.000 1.051 143 I HN 0.131 nan 8.210 nan 0.000 0.413 144 V N 2.161 122.026 119.914 -0.082 0.000 2.326 144 V HA 0.173 4.292 4.120 -0.002 0.000 0.281 144 V C 0.790 176.827 176.094 -0.094 0.000 1.015 144 V CA -0.671 61.569 62.300 -0.099 0.000 0.823 144 V CB 1.368 33.080 31.823 -0.186 0.000 1.009 144 V HN 0.210 nan 8.190 nan 0.000 0.436 145 Q N 2.537 122.300 119.800 -0.061 0.000 2.046 145 Q HA -0.024 4.315 4.340 -0.002 0.000 0.200 145 Q C 0.926 176.894 176.000 -0.054 0.000 0.975 145 Q CA 1.367 57.140 55.803 -0.050 0.000 0.836 145 Q CB 0.119 28.835 28.738 -0.035 0.000 0.896 145 Q HN 0.852 nan 8.270 nan 0.000 0.428 146 S N -0.355 115.311 115.700 -0.057 0.000 2.596 146 S HA 0.301 4.770 4.470 -0.002 0.000 0.270 146 S C -1.210 173.338 174.600 -0.087 0.000 1.155 146 S CA -1.124 57.042 58.200 -0.058 0.000 0.827 146 S CB 1.837 65.011 63.200 -0.044 0.000 1.130 146 S HN -0.065 nan 8.310 nan 0.000 0.467 147 D N 3.299 123.621 120.400 -0.131 0.000 2.487 147 D HA 0.294 4.933 4.640 -0.002 0.000 0.243 147 D C -1.751 174.372 176.300 -0.295 0.000 1.154 147 D CA -0.070 53.714 54.000 -0.360 0.000 0.876 147 D CB 0.268 40.747 40.800 -0.535 0.000 1.161 147 D HN 0.462 nan 8.370 nan 0.000 0.478 148 P HA 0.330 nan 4.420 nan 0.000 0.282 148 P C -2.647 174.618 177.300 -0.059 0.000 1.259 148 P CA -1.380 61.647 63.100 -0.121 0.000 0.826 148 P CB 0.638 32.306 31.700 -0.054 0.000 1.064 149 P HA 0.346 nan 4.420 nan 0.000 0.277 149 P C -0.418 176.924 177.300 0.069 0.000 1.240 149 P CA -0.158 62.969 63.100 0.044 0.000 0.798 149 P CB 0.922 32.638 31.700 0.027 0.000 0.979 150 I N -2.136 118.487 120.570 0.088 0.000 2.994 150 I HA 0.620 4.789 4.170 -0.002 0.000 0.306 150 I C -2.881 173.263 176.117 0.046 0.000 1.195 150 I CA -3.240 58.103 61.300 0.070 0.000 1.001 150 I CB 1.479 39.532 38.000 0.089 0.000 1.244 150 I HN 0.041 nan 8.210 nan 0.000 0.437 151 P HA 0.330 nan 4.420 nan 0.000 0.269 151 P C -0.748 176.568 177.300 0.026 0.000 1.209 151 P CA -0.220 62.900 63.100 0.033 0.000 0.776 151 P CB 0.973 32.696 31.700 0.039 0.000 0.876 152 V N -1.071 118.857 119.914 0.023 0.000 3.181 152 V HA 0.948 5.067 4.120 -0.002 0.000 0.308 152 V C -1.381 174.722 176.094 0.015 0.000 1.214 152 V CA -0.875 61.435 62.300 0.016 0.000 1.053 152 V CB 2.555 34.387 31.823 0.015 0.000 1.069 152 V HN 0.690 nan 8.190 nan 0.000 0.441 153 D N -0.170 120.236 120.400 0.010 0.000 2.738 153 D HA 0.367 5.006 4.640 -0.002 0.000 0.308 153 D C 0.462 176.764 176.300 0.004 0.000 1.311 153 D CA -0.753 53.251 54.000 0.007 0.000 0.799 153 D CB 0.773 41.578 40.800 0.008 0.000 1.332 153 D HN 0.312 nan 8.370 nan 0.000 0.441 154 R N -0.441 120.060 120.500 0.001 0.000 2.193 154 R HA -0.009 4.330 4.340 -0.002 0.000 0.229 154 R C 1.314 177.613 176.300 -0.001 0.000 1.110 154 R CA 1.708 57.807 56.100 -0.000 0.000 0.988 154 R CB -1.190 29.108 30.300 -0.002 0.000 0.871 154 R HN 0.774 nan 8.270 nan 0.000 0.458 155 T N -1.877 112.678 114.554 0.001 0.000 3.439 155 T HA 0.318 4.667 4.350 -0.002 0.000 0.251 155 T C 0.844 175.544 174.700 -0.001 0.000 1.108 155 T CA 0.144 62.244 62.100 0.001 0.000 0.982 155 T CB -0.259 68.612 68.868 0.006 0.000 1.024 155 T HN -0.027 nan 8.240 nan 0.000 0.573 156 L N 0.000 121.221 121.223 -0.003 0.000 2.949 156 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 156 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 156 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 156 L HN 0.000 nan 8.230 nan 0.000 0.502