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 2zez_1_A DATA FIRST_RESID 2 DATA SEQUENCE SNLIVNGTAE NGMDGWPDWG YPVSAVPEAA YGGTKGFKLS GGKQAGMGQK DATA SEQUENCE VALKPNTTYI LGAWGKFTAK PGTYCDVIVQ YHLKDANNTY VQNILRFTET DATA SEQUENCE DWTYKQVVFT TPDAFGSDPE FVLWKDDASN ADFYADNITL VE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.621 174.600 0.035 0.000 1.055 2 S CA 0.000 58.215 58.200 0.025 0.000 1.107 2 S CB 0.000 63.213 63.200 0.022 0.000 0.593 3 N N 2.346 121.062 118.700 0.027 0.000 2.470 3 N HA 0.263 5.001 4.740 -0.002 0.000 0.268 3 N C 0.707 176.217 175.510 -0.000 0.000 1.136 3 N CA -0.454 52.610 53.050 0.024 0.000 0.961 3 N CB 0.785 39.284 38.487 0.021 0.000 1.067 3 N HN 0.474 nan 8.380 nan 0.000 0.468 4 L N 3.859 125.082 121.223 -0.000 0.000 2.291 4 L HA 0.130 4.469 4.340 -0.002 0.000 0.214 4 L C 0.539 177.347 176.870 -0.104 0.000 1.120 4 L CA 0.682 55.501 54.840 -0.036 0.000 0.799 4 L CB -0.170 41.870 42.059 -0.032 0.000 0.925 4 L HN 0.592 nan 8.230 nan 0.000 0.446 5 I N 0.123 120.613 120.570 -0.132 0.000 2.371 5 I HA 0.090 4.259 4.170 -0.002 0.000 0.290 5 I C 0.125 176.119 176.117 -0.204 0.000 1.028 5 I CA -0.339 60.816 61.300 -0.242 0.000 1.345 5 I CB 0.826 38.654 38.000 -0.287 0.000 1.407 5 I HN -0.343 nan 8.210 nan 0.000 0.501 6 V N 7.345 127.066 119.914 -0.320 0.000 2.508 6 V HA 0.083 4.202 4.120 -0.002 0.000 0.281 6 V C 0.962 176.932 176.094 -0.207 0.000 1.041 6 V CA -0.108 62.038 62.300 -0.257 0.000 1.016 6 V CB 0.304 31.947 31.823 -0.300 0.000 0.984 6 V HN 0.983 nan 8.190 nan 0.000 0.478 7 N N 4.057 122.763 118.700 0.010 0.000 2.738 7 N HA -0.165 4.573 4.740 -0.002 0.000 0.249 7 N C 1.155 176.974 175.510 0.516 0.000 1.047 7 N CA 0.906 54.090 53.050 0.224 0.000 0.707 7 N CB -0.944 37.704 38.487 0.269 0.000 0.937 7 N HN 0.933 nan 8.380 nan 0.000 0.545 8 G N -1.271 107.741 108.800 0.354 0.000 2.776 8 G HA2 -0.095 3.864 3.960 -0.002 0.000 0.209 8 G HA3 -0.095 3.864 3.960 -0.002 0.000 0.209 8 G C 1.217 176.379 174.900 0.436 0.000 1.145 8 G CA 1.111 46.484 45.100 0.454 0.000 0.791 8 G HN 0.674 nan 8.290 nan 0.000 0.530 9 T N -3.809 110.912 114.554 0.278 0.000 3.069 9 T HA 0.496 4.845 4.350 -0.002 0.000 0.252 9 T C 1.710 176.335 174.700 -0.124 0.000 1.053 9 T CA 0.925 63.082 62.100 0.094 0.000 0.964 9 T CB 0.295 69.197 68.868 0.056 0.000 1.005 9 T HN 1.200 nan 8.240 nan 0.000 0.532 10 A N 1.217 123.929 122.820 -0.179 0.000 3.132 10 A HA -0.237 4.082 4.320 -0.002 0.000 0.266 10 A C 1.484 178.960 177.584 -0.181 0.000 1.216 10 A CA 1.341 53.084 52.037 -0.491 0.000 0.985 10 A CB -2.143 16.110 19.000 -1.244 0.000 1.102 10 A HN 0.501 nan 8.150 nan 0.000 0.833 11 E N 0.237 120.399 120.200 -0.063 0.000 2.268 11 E HA -0.077 4.272 4.350 -0.002 0.000 0.195 11 E C 0.724 177.322 176.600 -0.003 0.000 0.995 11 E CA 0.951 57.327 56.400 -0.039 0.000 0.836 11 E CB -0.253 29.435 29.700 -0.020 0.000 0.763 11 E HN 0.805 nan 8.360 nan 0.000 0.491 12 N N 0.499 119.226 118.700 0.045 0.000 2.380 12 N HA 0.135 4.874 4.740 -0.002 0.000 0.255 12 N C 0.813 176.379 175.510 0.093 0.000 1.158 12 N CA 0.640 53.728 53.050 0.064 0.000 0.878 12 N CB 0.971 39.504 38.487 0.077 0.000 1.138 12 N HN 0.129 nan 8.380 nan 0.000 0.509 13 G N 1.709 110.543 108.800 0.058 0.000 2.583 13 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.292 13 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.292 13 G C 0.670 175.701 174.900 0.219 0.000 1.203 13 G CA 0.169 45.316 45.100 0.077 0.000 0.987 13 G HN 0.243 nan 8.290 nan 0.000 0.554 14 M N 1.843 121.583 119.600 0.234 0.000 2.494 14 M HA 0.223 4.702 4.480 -0.002 0.000 0.232 14 M C 0.218 176.753 176.300 0.390 0.000 1.137 14 M CA -0.272 55.235 55.300 0.345 0.000 1.012 14 M CB -0.941 31.788 32.600 0.214 0.000 1.567 14 M HN 0.374 nan 8.290 nan 0.000 0.486 15 D N 1.306 121.872 120.400 0.276 0.000 2.493 15 D HA 0.320 4.959 4.640 -0.002 0.000 0.240 15 D C 1.497 177.879 176.300 0.136 0.000 1.142 15 D CA 1.397 55.503 54.000 0.176 0.000 0.872 15 D CB 0.496 41.362 40.800 0.109 0.000 1.173 15 D HN 0.529 nan 8.370 nan 0.000 0.467 16 G N 1.401 110.205 108.800 0.006 0.000 2.195 16 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.246 16 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.246 16 G C -0.278 174.389 174.900 -0.389 0.000 0.984 16 G CA -0.344 44.630 45.100 -0.209 0.000 0.633 16 G HN 0.441 nan 8.290 nan 0.000 0.525 17 W N 1.791 123.073 121.300 -0.031 0.000 2.361 17 W HA 0.613 5.271 4.660 -0.003 0.000 0.314 17 W C -2.097 174.358 176.519 -0.108 0.000 1.041 17 W CA -2.313 54.967 57.345 -0.108 0.000 1.241 17 W CB 1.134 30.509 29.460 -0.141 0.000 1.279 17 W HN -0.038 nan 8.180 nan 0.000 0.436 18 P HA -0.059 nan 4.420 nan 0.000 0.268 18 P C -0.267 177.039 177.300 0.009 0.000 1.204 18 P CA 0.033 63.160 63.100 0.045 0.000 0.768 18 P CB 0.727 32.485 31.700 0.097 0.000 0.842 19 D N 2.081 122.553 120.400 0.120 0.000 2.338 19 D HA 0.015 4.654 4.640 -0.002 0.000 0.255 19 D C -0.185 176.303 176.300 0.313 0.000 1.237 19 D CA -0.123 53.969 54.000 0.153 0.000 0.883 19 D CB 0.176 41.055 40.800 0.131 0.000 1.087 19 D HN 0.275 nan 8.370 nan 0.000 0.485 20 W N 2.776 124.154 121.300 0.131 0.000 3.278 20 W HA 0.289 4.948 4.660 -0.001 0.000 0.308 20 W C 1.635 178.092 176.519 -0.104 0.000 1.253 20 W CA 0.091 57.491 57.345 0.091 0.000 1.759 20 W CB -0.287 29.344 29.460 0.286 0.000 1.093 20 W HN 0.716 nan 8.180 nan 0.000 0.648 21 G N -0.605 108.278 108.800 0.139 0.000 2.141 21 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.231 21 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.231 21 G C -0.189 174.650 174.900 -0.102 0.000 0.984 21 G CA -0.230 44.854 45.100 -0.027 0.000 0.660 21 G HN 0.151 nan 8.290 nan 0.000 0.525 22 Y N 0.554 120.969 120.300 0.193 0.000 2.374 22 Y HA 0.520 5.068 4.550 -0.002 0.000 0.322 22 Y C -1.469 174.485 175.900 0.090 0.000 1.275 22 Y CA -1.905 56.286 58.100 0.151 0.000 1.307 22 Y CB 0.831 39.410 38.460 0.200 0.000 1.282 22 Y HN -0.022 nan 8.280 nan 0.000 0.509 23 P HA 0.112 nan 4.420 nan 0.000 0.237 23 P C -1.137 176.231 177.300 0.113 0.000 1.788 23 P CA 0.276 63.460 63.100 0.140 0.000 1.061 23 P CB -0.271 31.494 31.700 0.108 0.000 1.967 24 V N 2.165 122.145 119.914 0.111 0.000 2.409 24 V HA 0.456 4.575 4.120 -0.002 0.000 0.291 24 V C 0.445 176.587 176.094 0.079 0.000 1.020 24 V CA -0.366 61.975 62.300 0.069 0.000 0.848 24 V CB 1.786 33.608 31.823 -0.002 0.000 0.990 24 V HN 0.505 nan 8.190 nan 0.000 0.430 25 S N 3.287 119.043 115.700 0.093 0.000 2.599 25 S HA 0.917 5.385 4.470 -0.002 0.000 0.294 25 S C -0.472 174.185 174.600 0.095 0.000 1.094 25 S CA -0.569 57.682 58.200 0.085 0.000 0.931 25 S CB 2.246 65.479 63.200 0.056 0.000 1.093 25 S HN 1.243 nan 8.310 nan 0.000 0.488 26 A N 1.466 124.317 122.820 0.051 0.000 2.256 26 A HA 0.736 5.054 4.320 -0.002 0.000 0.317 26 A C -0.138 177.391 177.584 -0.092 0.000 1.318 26 A CA -0.670 51.323 52.037 -0.074 0.000 0.894 26 A CB -0.222 18.726 19.000 -0.087 0.000 1.165 26 A HN 1.840 nan 8.150 nan 0.000 0.525 27 V N 0.672 120.506 119.914 -0.133 0.000 2.971 27 V HA 0.607 4.726 4.120 -0.002 0.000 0.309 27 V C -2.699 173.300 176.094 -0.159 0.000 1.130 27 V CA -1.968 60.263 62.300 -0.114 0.000 0.964 27 V CB 1.661 33.435 31.823 -0.081 0.000 1.029 27 V HN 0.409 nan 8.190 nan 0.000 0.427 28 P HA -0.163 nan 4.420 nan 0.000 0.216 28 P C 1.482 178.675 177.300 -0.178 0.000 1.150 28 P CA 2.082 65.100 63.100 -0.138 0.000 0.837 28 P CB 0.134 31.776 31.700 -0.097 0.000 0.786 29 E N -0.109 119.975 120.200 -0.192 0.000 2.267 29 E HA -0.142 4.207 4.350 -0.002 0.000 0.197 29 E C 1.520 177.762 176.600 -0.597 0.000 0.998 29 E CA 1.285 57.533 56.400 -0.253 0.000 0.830 29 E CB -0.772 28.837 29.700 -0.152 0.000 0.751 29 E HN 0.156 nan 8.360 nan 0.000 0.491 30 A N 0.865 123.293 122.820 -0.653 0.000 2.308 30 A HA 0.521 4.840 4.320 -0.002 0.000 0.217 30 A C 1.145 178.587 177.584 -0.237 0.000 1.216 30 A CA 0.169 51.640 52.037 -0.944 0.000 0.864 30 A CB 0.069 18.705 19.000 -0.606 0.000 0.902 30 A HN 0.340 nan 8.150 nan 0.000 0.499 31 A N -0.818 121.902 122.820 -0.167 0.000 2.450 31 A HA 0.402 4.721 4.320 -0.002 0.000 0.255 31 A C 0.569 178.096 177.584 -0.095 0.000 1.096 31 A CA -0.120 51.847 52.037 -0.117 0.000 0.778 31 A CB -0.126 18.775 19.000 -0.166 0.000 1.031 31 A HN 0.609 nan 8.150 nan 0.000 0.494 32 Y N 3.200 123.195 120.300 -0.509 0.000 2.201 32 Y HA 0.364 4.913 4.550 -0.002 0.000 0.292 32 Y C 1.195 176.708 175.900 -0.646 0.000 1.119 32 Y CA 1.423 58.869 58.100 -1.090 0.000 1.127 32 Y CB -0.061 37.429 38.460 -1.617 0.000 1.019 32 Y HN 0.698 nan 8.280 nan 0.000 0.514 33 G N -1.285 107.336 108.800 -0.298 0.000 2.730 33 G HA2 0.483 4.442 3.960 -0.002 0.000 0.289 33 G HA3 0.483 4.442 3.960 -0.002 0.000 0.289 33 G C -0.163 174.643 174.900 -0.156 0.000 1.341 33 G CA -0.329 44.625 45.100 -0.244 0.000 0.932 33 G HN 0.860 nan 8.290 nan 0.000 0.481 34 G N -0.578 108.142 108.800 -0.133 0.000 2.509 34 G HA2 -0.009 3.950 3.960 -0.002 0.000 0.259 34 G HA3 -0.009 3.950 3.960 -0.002 0.000 0.259 34 G C 1.183 176.015 174.900 -0.113 0.000 1.169 34 G CA 1.432 46.471 45.100 -0.102 0.000 0.953 34 G HN 2.049 nan 8.290 nan 0.000 0.563 35 T N -2.307 112.182 114.554 -0.107 0.000 2.985 35 T HA 0.566 4.914 4.350 -0.002 0.000 0.254 35 T C 0.654 175.278 174.700 -0.127 0.000 1.021 35 T CA 1.369 63.406 62.100 -0.105 0.000 0.957 35 T CB 0.484 69.303 68.868 -0.081 0.000 1.047 35 T HN 0.753 nan 8.240 nan 0.000 0.511 36 K N -0.337 119.968 120.400 -0.159 0.000 2.555 36 K HA 0.672 4.991 4.320 -0.002 0.000 0.279 36 K C -0.780 175.656 176.600 -0.272 0.000 0.986 36 K CA -1.090 55.073 56.287 -0.206 0.000 0.880 36 K CB 2.343 34.717 32.500 -0.210 0.000 1.474 36 K HN 0.182 nan 8.250 nan 0.000 0.433 37 G N 0.320 108.934 108.800 -0.309 0.000 2.798 37 G HA2 0.688 4.646 3.960 -0.002 0.000 0.286 37 G HA3 0.688 4.646 3.960 -0.002 0.000 0.286 37 G C -1.595 173.045 174.900 -0.433 0.000 1.389 37 G CA -0.657 44.232 45.100 -0.352 0.000 0.894 37 G HN 0.257 nan 8.290 nan 0.000 0.488 38 F N 0.505 120.435 119.950 -0.035 0.000 2.408 38 F HA 0.529 5.055 4.527 -0.001 0.000 0.344 38 F C 0.698 176.492 175.800 -0.010 0.000 1.112 38 F CA -0.521 57.438 58.000 -0.069 0.000 1.096 38 F CB 2.026 40.942 39.000 -0.140 0.000 1.129 38 F HN 0.163 nan 8.300 nan 0.000 0.486 39 K N 4.340 124.843 120.400 0.173 0.000 2.358 39 K HA 0.598 4.917 4.320 -0.002 0.000 0.260 39 K C -1.744 174.944 176.600 0.148 0.000 0.956 39 K CA -0.698 55.701 56.287 0.188 0.000 0.834 39 K CB 0.865 33.449 32.500 0.140 0.000 1.102 39 K HN 0.559 nan 8.250 nan 0.000 0.431 40 L N 3.049 124.356 121.223 0.141 0.000 2.280 40 L HA 0.252 4.590 4.340 -0.002 0.000 0.287 40 L C 0.338 177.244 176.870 0.060 0.000 1.023 40 L CA -0.159 54.720 54.840 0.065 0.000 0.819 40 L CB 1.476 43.537 42.059 0.002 0.000 1.212 40 L HN 0.563 nan 8.230 nan 0.000 0.420 41 S N 1.790 117.521 115.700 0.053 0.000 2.560 41 S HA 0.452 4.920 4.470 -0.002 0.000 0.284 41 S C 0.726 175.346 174.600 0.033 0.000 1.327 41 S CA -0.232 58.000 58.200 0.053 0.000 1.055 41 S CB 0.483 63.716 63.200 0.054 0.000 0.868 41 S HN 0.769 nan 8.310 nan 0.000 0.506 42 G N 1.610 110.433 108.800 0.038 0.000 2.651 42 G HA2 0.470 4.429 3.960 -0.002 0.000 0.260 42 G HA3 0.470 4.429 3.960 -0.002 0.000 0.260 42 G C 1.092 175.999 174.900 0.012 0.000 1.216 42 G CA -0.048 45.068 45.100 0.028 0.000 0.913 42 G HN 1.861 nan 8.290 nan 0.000 0.535 43 G N -1.015 107.784 108.800 -0.002 0.000 2.241 43 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.244 43 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.244 43 G C 0.405 175.302 174.900 -0.005 0.000 0.998 43 G CA 0.870 45.969 45.100 -0.003 0.000 0.621 43 G HN 0.799 nan 8.290 nan 0.000 0.519 44 K N 0.154 120.546 120.400 -0.013 0.000 2.532 44 K HA 0.423 4.741 4.320 -0.002 0.000 0.265 44 K C -0.165 176.385 176.600 -0.083 0.000 0.948 44 K CA -0.759 55.524 56.287 -0.008 0.000 0.842 44 K CB 1.497 34.025 32.500 0.047 0.000 1.392 44 K HN 0.360 nan 8.250 nan 0.000 0.436 45 Q N 0.302 120.032 119.800 -0.116 0.000 2.417 45 Q HA 0.549 4.888 4.340 -0.002 0.000 0.241 45 Q C -0.528 175.219 176.000 -0.420 0.000 1.008 45 Q CA -0.221 55.353 55.803 -0.382 0.000 0.901 45 Q CB 1.007 29.531 28.738 -0.357 0.000 1.259 45 Q HN 0.658 nan 8.270 nan 0.000 0.489 46 A N 0.228 122.523 122.820 -0.876 0.000 2.577 46 A HA 0.795 5.114 4.320 -0.002 0.000 0.297 46 A C -0.938 176.184 177.584 -0.770 0.000 1.060 46 A CA -0.005 51.630 52.037 -0.671 0.000 0.697 46 A CB 1.904 20.773 19.000 -0.218 0.000 1.281 46 A HN 0.730 nan 8.150 nan 0.000 0.402 47 G N -0.003 108.531 108.800 -0.443 0.000 2.660 47 G HA2 0.842 4.800 3.960 -0.002 0.000 0.290 47 G HA3 0.842 4.800 3.960 -0.002 0.000 0.290 47 G C -0.845 174.136 174.900 0.134 0.000 1.432 47 G CA -0.015 45.125 45.100 0.067 0.000 0.807 47 G HN 1.869 nan 8.290 nan 0.000 0.485 48 M N -0.823 118.713 119.600 -0.107 0.000 2.721 48 M HA 0.902 5.381 4.480 -0.002 0.000 0.271 48 M C -0.424 175.553 176.300 -0.539 0.000 1.259 48 M CA -0.750 54.190 55.300 -0.601 0.000 0.835 48 M CB 2.094 34.386 32.600 -0.513 0.000 1.689 48 M HN 1.645 nan 8.290 nan 0.000 0.470 49 G N 0.563 109.013 108.800 -0.583 0.000 2.523 49 G HA2 0.632 4.591 3.960 -0.002 0.000 0.291 49 G HA3 0.632 4.591 3.960 -0.002 0.000 0.291 49 G C -2.599 172.397 174.900 0.160 0.000 1.450 49 G CA -0.793 44.364 45.100 0.095 0.000 0.790 49 G HN 0.997 nan 8.290 nan 0.000 0.496 50 Q N 0.068 120.011 119.800 0.237 0.000 2.418 50 Q HA 0.555 4.894 4.340 -0.002 0.000 0.282 50 Q C -1.123 174.938 176.000 0.101 0.000 1.044 50 Q CA -1.321 54.504 55.803 0.037 0.000 0.813 50 Q CB 2.303 30.863 28.738 -0.295 0.000 1.428 50 Q HN 0.238 nan 8.270 nan 0.000 0.402 51 K N 1.356 121.788 120.400 0.054 0.000 2.401 51 K HA 0.283 4.602 4.320 -0.002 0.000 0.278 51 K C -0.145 176.446 176.600 -0.016 0.000 1.018 51 K CA -0.145 56.164 56.287 0.037 0.000 0.981 51 K CB 1.011 33.524 32.500 0.022 0.000 0.933 51 K HN 0.593 nan 8.250 nan 0.000 0.477 52 V N -1.220 118.678 119.914 -0.027 0.000 2.540 52 V HA 0.584 4.703 4.120 -0.002 0.000 0.302 52 V C 0.123 176.142 176.094 -0.125 0.000 1.035 52 V CA -1.217 61.040 62.300 -0.071 0.000 0.873 52 V CB 1.620 33.415 31.823 -0.048 0.000 0.992 52 V HN 0.654 nan 8.190 nan 0.000 0.428 53 A N 6.340 129.098 122.820 -0.103 0.000 3.037 53 A HA 0.573 4.892 4.320 -0.002 0.000 0.272 53 A C 0.238 177.770 177.584 -0.087 0.000 1.723 53 A CA -0.327 51.656 52.037 -0.090 0.000 1.413 53 A CB -0.951 18.026 19.000 -0.037 0.000 1.112 53 A HN 0.880 nan 8.150 nan 0.000 0.606 54 L N 1.052 122.154 121.223 -0.203 0.000 2.439 54 L HA 0.214 4.552 4.340 -0.002 0.000 0.269 54 L C 0.471 177.443 176.870 0.169 0.000 1.179 54 L CA 0.019 54.777 54.840 -0.137 0.000 0.828 54 L CB 0.682 42.541 42.059 -0.333 0.000 1.106 54 L HN 0.507 nan 8.230 nan 0.000 0.467 55 K N 3.004 123.642 120.400 0.397 0.000 2.110 55 K HA 0.445 4.764 4.320 -0.002 0.000 0.263 55 K C -2.387 174.429 176.600 0.360 0.000 0.975 55 K CA -1.710 54.782 56.287 0.341 0.000 0.895 55 K CB 1.101 33.729 32.500 0.214 0.000 1.060 55 K HN 0.295 nan 8.250 nan 0.000 0.448 56 P HA 0.012 nan 4.420 nan 0.000 0.276 56 P C -0.523 176.761 177.300 -0.027 0.000 1.252 56 P CA -0.356 62.700 63.100 -0.072 0.000 0.802 56 P CB 0.290 31.871 31.700 -0.198 0.000 1.035 57 N N -0.868 117.792 118.700 -0.066 0.000 2.702 57 N HA -0.172 4.567 4.740 -0.002 0.000 0.261 57 N C -1.200 174.286 175.510 -0.040 0.000 0.965 57 N CA 1.004 54.031 53.050 -0.039 0.000 0.795 57 N CB -1.283 37.178 38.487 -0.043 0.000 0.909 57 N HN 0.335 nan 8.380 nan 0.000 0.546 58 T N 0.674 115.210 114.554 -0.030 0.000 2.861 58 T HA 0.393 4.742 4.350 -0.002 0.000 0.287 58 T C -0.216 174.313 174.700 -0.284 0.000 1.003 58 T CA -0.544 61.450 62.100 -0.177 0.000 0.977 58 T CB 1.523 70.260 68.868 -0.219 0.000 0.996 58 T HN 0.083 nan 8.240 nan 0.000 0.448 59 T N 3.340 117.663 114.554 -0.385 0.000 2.806 59 T HA 0.540 4.888 4.350 -0.002 0.000 0.290 59 T C -1.026 173.298 174.700 -0.628 0.000 0.966 59 T CA -0.197 61.683 62.100 -0.368 0.000 1.060 59 T CB 0.158 68.902 68.868 -0.207 0.000 0.927 59 T HN 0.393 nan 8.240 nan 0.000 0.485 60 Y N 1.268 121.272 120.300 -0.494 0.000 2.536 60 Y HA 0.625 5.174 4.550 -0.002 0.000 0.347 60 Y C -0.001 175.625 175.900 -0.457 0.000 1.000 60 Y CA -1.346 56.443 58.100 -0.518 0.000 1.051 60 Y CB 1.391 39.414 38.460 -0.729 0.000 1.259 60 Y HN 0.464 nan 8.280 nan 0.000 0.468 61 I N 3.709 124.273 120.570 -0.009 0.000 2.378 61 I HA 0.342 4.511 4.170 -0.002 0.000 0.291 61 I C -1.233 174.998 176.117 0.190 0.000 0.992 61 I CA -0.800 60.549 61.300 0.082 0.000 1.154 61 I CB 1.559 39.605 38.000 0.077 0.000 1.315 61 I HN 0.290 nan 8.210 nan 0.000 0.448 62 L N 6.240 127.634 121.223 0.286 0.000 2.296 62 L HA 0.934 5.273 4.340 -0.002 0.000 0.286 62 L C -0.095 176.874 176.870 0.165 0.000 1.023 62 L CA 0.271 55.283 54.840 0.287 0.000 0.812 62 L CB 1.375 43.680 42.059 0.410 0.000 1.223 62 L HN 0.685 nan 8.230 nan 0.000 0.421 63 G N 3.181 112.052 108.800 0.118 0.000 2.690 63 G HA2 0.892 4.851 3.960 -0.002 0.000 0.293 63 G HA3 0.892 4.851 3.960 -0.002 0.000 0.293 63 G C -2.003 172.858 174.900 -0.065 0.000 1.399 63 G CA -0.185 44.870 45.100 -0.076 0.000 0.890 63 G HN 1.049 nan 8.290 nan 0.000 0.485 64 A N -0.322 122.300 122.820 -0.330 0.000 2.605 64 A HA 0.700 5.019 4.320 -0.002 0.000 0.294 64 A C -2.103 175.385 177.584 -0.160 0.000 1.062 64 A CA -0.775 51.237 52.037 -0.042 0.000 0.682 64 A CB 0.777 19.870 19.000 0.155 0.000 1.278 64 A HN 0.700 nan 8.150 nan 0.000 0.410 65 W N 0.615 121.959 121.300 0.074 0.000 2.438 65 W HA 0.595 5.254 4.660 -0.002 0.000 0.324 65 W C 0.640 177.247 176.519 0.146 0.000 1.119 65 W CA 0.776 58.196 57.345 0.124 0.000 1.221 65 W CB 2.338 31.622 29.460 -0.294 0.000 1.253 65 W HN 1.153 nan 8.180 nan 0.000 0.555 66 G N 2.273 111.332 108.800 0.432 0.000 2.720 66 G HA2 0.688 4.647 3.960 -0.002 0.000 0.295 66 G HA3 0.688 4.647 3.960 -0.002 0.000 0.295 66 G C -1.812 172.913 174.900 -0.291 0.000 1.437 66 G CA -1.153 43.773 45.100 -0.291 0.000 0.886 66 G HN 0.405 nan 8.290 nan 0.000 0.509 67 K N -0.050 119.713 120.400 -1.061 0.000 2.578 67 K HA 0.646 4.965 4.320 -0.002 0.000 0.269 67 K C -1.777 174.232 176.600 -0.984 0.000 0.941 67 K CA -0.991 54.848 56.287 -0.748 0.000 0.847 67 K CB 1.479 33.513 32.500 -0.778 0.000 1.397 67 K HN 0.236 nan 8.250 nan 0.000 0.422 68 F N 1.230 121.005 119.950 -0.291 0.000 2.371 68 F HA 0.197 4.722 4.527 -0.002 0.000 0.329 68 F C 1.965 177.534 175.800 -0.385 0.000 1.107 68 F CA 0.096 57.962 58.000 -0.223 0.000 1.137 68 F CB 1.939 40.943 39.000 0.006 0.000 1.214 68 F HN 0.847 nan 8.300 nan 0.000 0.536 69 T N -0.709 113.710 114.554 -0.226 0.000 3.023 69 T HA 0.463 4.812 4.350 -0.002 0.000 0.266 69 T C 0.429 175.062 174.700 -0.112 0.000 1.093 69 T CA 0.614 62.537 62.100 -0.296 0.000 1.129 69 T CB -0.097 68.573 68.868 -0.329 0.000 0.899 69 T HN 0.633 nan 8.240 nan 0.000 0.491 70 A N 0.165 122.966 122.820 -0.031 0.000 2.602 70 A HA 0.638 4.957 4.320 -0.002 0.000 0.290 70 A C -0.867 176.691 177.584 -0.043 0.000 1.114 70 A CA -1.109 50.909 52.037 -0.031 0.000 0.683 70 A CB 0.989 19.966 19.000 -0.039 0.000 1.281 70 A HN 0.237 nan 8.150 nan 0.000 0.416 71 K N 1.391 121.751 120.400 -0.066 0.000 2.453 71 K HA 0.224 4.542 4.320 -0.002 0.000 0.280 71 K C -2.016 174.452 176.600 -0.219 0.000 1.045 71 K CA -0.695 55.522 56.287 -0.118 0.000 1.059 71 K CB 0.202 32.654 32.500 -0.080 0.000 0.901 71 K HN 0.516 nan 8.250 nan 0.000 0.475 72 P HA 0.123 nan 4.420 nan 0.000 0.279 72 P C 0.282 177.380 177.300 -0.336 0.000 1.276 72 P CA -0.465 62.299 63.100 -0.559 0.000 0.801 72 P CB 1.079 31.984 31.700 -1.325 0.000 1.127 73 G N -0.415 108.216 108.800 -0.282 0.000 2.395 73 G HA2 -0.055 3.904 3.960 -0.002 0.000 0.214 73 G HA3 -0.055 3.904 3.960 -0.002 0.000 0.214 73 G C 1.000 175.792 174.900 -0.179 0.000 1.177 73 G CA 1.655 46.644 45.100 -0.186 0.000 0.794 73 G HN 0.718 nan 8.290 nan 0.000 0.532 74 T N -2.421 111.983 114.554 -0.250 0.000 2.233 74 T HA 0.536 4.885 4.350 -0.002 0.000 0.172 74 T C 0.052 174.684 174.700 -0.112 0.000 0.740 74 T CA 0.457 62.448 62.100 -0.182 0.000 1.172 74 T CB 0.482 69.147 68.868 -0.339 0.000 2.941 74 T HN 0.739 nan 8.240 nan 0.000 0.398 75 Y N -1.237 119.028 120.300 -0.059 0.000 2.750 75 Y HA 0.765 5.312 4.550 -0.004 0.000 0.335 75 Y C -1.284 174.682 175.900 0.110 0.000 1.252 75 Y CA -2.232 55.929 58.100 0.102 0.000 1.064 75 Y CB 1.013 39.511 38.460 0.062 0.000 1.321 75 Y HN 0.766 nan 8.280 nan 0.000 0.451 76 C N 2.131 121.589 119.300 0.262 0.000 2.431 76 C HA 0.668 5.127 4.460 -0.002 0.000 0.321 76 C C -1.382 173.636 174.990 0.046 0.000 1.202 76 C CA -0.252 58.635 59.018 -0.220 0.000 1.398 76 C CB 0.347 27.297 27.740 -1.317 0.000 2.047 76 C HN 0.785 nan 8.230 nan 0.000 0.465 77 D N 3.190 123.654 120.400 0.107 0.000 2.163 77 D HA 0.546 5.185 4.640 -0.002 0.000 0.248 77 D C -0.675 175.672 176.300 0.078 0.000 1.035 77 D CA -0.014 54.073 54.000 0.145 0.000 0.872 77 D CB 2.174 43.072 40.800 0.164 0.000 1.183 77 D HN 0.380 nan 8.370 nan 0.000 0.445 78 V N 3.406 123.400 119.914 0.134 0.000 2.384 78 V HA 0.508 4.627 4.120 -0.002 0.000 0.287 78 V C 0.051 176.147 176.094 0.002 0.000 1.020 78 V CA -0.583 61.772 62.300 0.092 0.000 0.850 78 V CB 1.087 33.110 31.823 0.333 0.000 0.987 78 V HN 0.364 nan 8.190 nan 0.000 0.436 79 I N 4.704 125.158 120.570 -0.193 0.000 2.619 79 I HA 0.548 4.717 4.170 -0.002 0.000 0.292 79 I C -0.883 175.122 176.117 -0.187 0.000 1.100 79 I CA -0.991 60.198 61.300 -0.184 0.000 1.043 79 I CB 2.481 40.367 38.000 -0.190 0.000 1.239 79 I HN 0.218 nan 8.210 nan 0.000 0.420 80 V N 5.560 125.384 119.914 -0.150 0.000 2.384 80 V HA 0.454 4.573 4.120 -0.002 0.000 0.287 80 V C -0.347 175.546 176.094 -0.335 0.000 1.020 80 V CA -0.408 61.824 62.300 -0.113 0.000 0.850 80 V CB 1.549 33.383 31.823 0.018 0.000 0.987 80 V HN 0.847 nan 8.190 nan 0.000 0.436 81 Q N 5.025 124.665 119.800 -0.266 0.000 2.421 81 Q HA 0.856 5.195 4.340 -0.002 0.000 0.280 81 Q C -1.709 174.114 176.000 -0.295 0.000 1.085 81 Q CA -0.964 54.499 55.803 -0.566 0.000 0.807 81 Q CB 3.078 31.498 28.738 -0.530 0.000 1.405 81 Q HN 0.739 nan 8.270 nan 0.000 0.419 82 Y N -3.048 117.061 120.300 -0.319 0.000 2.687 82 Y HA 0.419 4.968 4.550 -0.001 0.000 0.338 82 Y C -1.325 174.560 175.900 -0.025 0.000 1.189 82 Y CA -1.248 56.835 58.100 -0.029 0.000 1.097 82 Y CB 0.806 39.329 38.460 0.105 0.000 1.342 82 Y HN 0.662 nan 8.280 nan 0.000 0.461 83 H N 2.418 121.747 119.070 0.431 0.000 2.511 83 H HA 0.484 5.038 4.556 -0.003 0.000 0.346 83 H C 0.027 175.581 175.328 0.377 0.000 1.128 83 H CA -0.457 55.813 56.048 0.371 0.000 1.342 83 H CB 1.680 31.620 29.762 0.296 0.000 1.470 83 H HN 0.588 nan 8.280 nan 0.000 0.546 84 L N 1.449 122.898 121.223 0.377 0.000 2.474 84 L HA 0.086 4.425 4.340 -0.002 0.000 0.259 84 L C 1.277 178.272 176.870 0.207 0.000 1.232 84 L CA 0.108 55.100 54.840 0.253 0.000 0.821 84 L CB 0.392 42.550 42.059 0.165 0.000 1.108 84 L HN 0.438 nan 8.230 nan 0.000 0.495 85 K N 1.158 121.627 120.400 0.115 0.000 3.101 85 K HA 0.068 4.387 4.320 -0.002 0.000 0.229 85 K C -0.720 175.914 176.600 0.057 0.000 1.232 85 K CA -0.306 56.031 56.287 0.082 0.000 1.210 85 K CB -0.149 32.381 32.500 0.050 0.000 1.284 85 K HN 0.557 nan 8.250 nan 0.000 0.448 86 D N -1.279 119.163 120.400 0.070 0.000 2.384 86 D HA 0.148 4.787 4.640 -0.002 0.000 0.250 86 D C 0.863 177.191 176.300 0.047 0.000 1.029 86 D CA -0.636 53.395 54.000 0.052 0.000 0.990 86 D CB 1.201 42.034 40.800 0.054 0.000 1.175 86 D HN -0.041 nan 8.370 nan 0.000 0.532 87 A N 0.638 123.479 122.820 0.034 0.000 1.940 87 A HA -0.249 4.069 4.320 -0.002 0.000 0.219 87 A C 1.864 179.466 177.584 0.030 0.000 1.176 87 A CA 1.929 53.982 52.037 0.026 0.000 0.631 87 A CB -1.094 17.918 19.000 0.019 0.000 0.814 87 A HN 0.687 nan 8.150 nan 0.000 0.446 88 N N -0.695 118.029 118.700 0.040 0.000 2.515 88 N HA -0.106 4.633 4.740 -0.002 0.000 0.185 88 N C 0.271 175.822 175.510 0.068 0.000 1.109 88 N CA 0.728 53.805 53.050 0.045 0.000 0.903 88 N CB -0.327 38.186 38.487 0.044 0.000 0.969 88 N HN 0.457 nan 8.380 nan 0.000 0.450 89 N N -0.326 118.424 118.700 0.084 0.000 2.696 89 N HA -0.180 4.559 4.740 -0.002 0.000 0.256 89 N C -1.373 174.288 175.510 0.251 0.000 1.031 89 N CA 0.842 53.974 53.050 0.136 0.000 0.730 89 N CB -1.496 37.028 38.487 0.062 0.000 0.894 89 N HN 0.101 nan 8.380 nan 0.000 0.544 90 T N 1.836 116.511 114.554 0.201 0.000 2.916 90 T HA 0.029 4.377 4.350 -0.002 0.000 0.303 90 T C -0.075 174.751 174.700 0.209 0.000 1.025 90 T CA 0.139 62.342 62.100 0.172 0.000 1.142 90 T CB 0.363 69.290 68.868 0.099 0.000 0.947 90 T HN 0.259 nan 8.240 nan 0.000 0.544 91 Y N 3.540 123.797 120.300 -0.072 0.000 2.326 91 Y HA 0.471 5.019 4.550 -0.003 0.000 0.337 91 Y C -0.550 175.196 175.900 -0.258 0.000 1.023 91 Y CA -1.166 56.744 58.100 -0.316 0.000 1.143 91 Y CB 0.705 38.921 38.460 -0.407 0.000 1.183 91 Y HN 0.356 nan 8.280 nan 0.000 0.485 92 V N 6.905 126.400 119.914 -0.698 0.000 2.417 92 V HA 0.372 4.490 4.120 -0.002 0.000 0.291 92 V C -0.729 174.742 176.094 -1.037 0.000 1.024 92 V CA -0.749 61.121 62.300 -0.717 0.000 0.861 92 V CB 1.462 32.918 31.823 -0.612 0.000 0.985 92 V HN 0.666 nan 8.190 nan 0.000 0.436 93 Q N 3.942 123.318 119.800 -0.706 0.000 2.333 93 Q HA 0.453 4.792 4.340 -0.002 0.000 0.268 93 Q C -0.961 174.762 176.000 -0.463 0.000 1.007 93 Q CA -0.547 54.894 55.803 -0.604 0.000 0.810 93 Q CB 1.994 30.484 28.738 -0.413 0.000 1.264 93 Q HN 0.639 nan 8.270 nan 0.000 0.452 94 N N 4.099 122.491 118.700 -0.513 0.000 2.485 94 N HA 0.404 5.143 4.740 -0.002 0.000 0.243 94 N C -0.832 174.516 175.510 -0.270 0.000 0.987 94 N CA -0.015 52.770 53.050 -0.441 0.000 0.940 94 N CB 1.255 39.240 38.487 -0.838 0.000 1.122 94 N HN 0.476 nan 8.380 nan 0.000 0.509 95 I N 2.799 123.261 120.570 -0.180 0.000 2.465 95 I HA 0.367 4.536 4.170 -0.002 0.000 0.291 95 I C -0.355 175.706 176.117 -0.092 0.000 1.014 95 I CA -0.737 60.488 61.300 -0.125 0.000 1.093 95 I CB 1.880 39.797 38.000 -0.138 0.000 1.267 95 I HN 0.142 nan 8.210 nan 0.000 0.431 96 L N 6.395 127.590 121.223 -0.046 0.000 2.287 96 L HA 0.563 4.901 4.340 -0.002 0.000 0.287 96 L C -0.110 176.707 176.870 -0.087 0.000 1.022 96 L CA -0.539 54.239 54.840 -0.104 0.000 0.814 96 L CB 1.509 43.548 42.059 -0.034 0.000 1.217 96 L HN 0.538 nan 8.230 nan 0.000 0.420 97 R N 3.172 123.543 120.500 -0.216 0.000 2.310 97 R HA 0.542 4.881 4.340 -0.002 0.000 0.324 97 R C -1.510 174.711 176.300 -0.131 0.000 0.955 97 R CA -0.364 55.667 56.100 -0.116 0.000 0.830 97 R CB 0.815 30.982 30.300 -0.221 0.000 1.154 97 R HN 0.346 nan 8.270 nan 0.000 0.458 98 F N 2.162 122.180 119.950 0.113 0.000 2.443 98 F HA 0.299 4.825 4.527 -0.002 0.000 0.335 98 F C 1.195 177.233 175.800 0.395 0.000 1.104 98 F CA -0.350 57.794 58.000 0.241 0.000 1.013 98 F CB 2.483 41.691 39.000 0.346 0.000 1.136 98 F HN 0.633 nan 8.300 nan 0.000 0.470 99 T N -2.224 112.642 114.554 0.520 0.000 3.087 99 T HA 0.253 4.602 4.350 -0.002 0.000 0.283 99 T C 0.047 174.980 174.700 0.389 0.000 0.956 99 T CA -0.308 62.037 62.100 0.408 0.000 0.894 99 T CB -0.202 68.769 68.868 0.171 0.000 1.160 99 T HN 0.332 nan 8.240 nan 0.000 0.532 100 E N 2.359 122.831 120.200 0.453 0.000 2.373 100 E HA 0.433 4.781 4.350 -0.002 0.000 0.263 100 E C 1.111 177.882 176.600 0.285 0.000 1.073 100 E CA 0.205 56.789 56.400 0.306 0.000 0.894 100 E CB 1.133 31.006 29.700 0.287 0.000 1.008 100 E HN 0.377 nan 8.360 nan 0.000 0.420 101 T N -2.537 112.109 114.554 0.154 0.000 3.054 101 T HA 0.194 4.543 4.350 -0.002 0.000 0.255 101 T C -0.105 174.594 174.700 -0.002 0.000 1.035 101 T CA -0.412 61.728 62.100 0.067 0.000 0.941 101 T CB 0.128 69.018 68.868 0.037 0.000 1.026 101 T HN 0.189 nan 8.240 nan 0.000 0.533 102 D N 0.350 120.789 120.400 0.064 0.000 2.350 102 D HA 0.243 4.882 4.640 -0.002 0.000 0.238 102 D C -0.705 175.702 176.300 0.177 0.000 0.989 102 D CA -0.724 53.327 54.000 0.084 0.000 0.921 102 D CB 1.196 42.097 40.800 0.169 0.000 1.297 102 D HN 0.329 nan 8.370 nan 0.000 0.490 103 W N 0.943 122.389 121.300 0.242 0.000 2.385 103 W HA 0.057 4.716 4.660 -0.002 0.000 0.336 103 W C 0.423 177.306 176.519 0.606 0.000 1.351 103 W CA 0.423 58.007 57.345 0.398 0.000 1.295 103 W CB 0.324 29.992 29.460 0.347 0.000 1.239 103 W HN -0.060 nan 8.180 nan 0.000 0.565 104 T N 4.203 119.327 114.554 0.951 0.000 2.921 104 T HA 0.175 4.524 4.350 -0.002 0.000 0.297 104 T C -1.561 173.374 174.700 0.392 0.000 1.013 104 T CA -0.619 61.858 62.100 0.629 0.000 0.990 104 T CB 0.855 70.006 68.868 0.471 0.000 1.023 104 T HN 0.150 nan 8.240 nan 0.000 0.447 105 Y N 3.124 123.194 120.300 -0.382 0.000 2.320 105 Y HA 0.584 5.134 4.550 -0.001 0.000 0.334 105 Y C 0.024 175.749 175.900 -0.293 0.000 1.055 105 Y CA -0.387 57.230 58.100 -0.805 0.000 1.143 105 Y CB 0.682 38.226 38.460 -1.526 0.000 1.193 105 Y HN 0.457 nan 8.280 nan 0.000 0.477 106 K N 5.248 125.227 120.400 -0.701 0.000 2.435 106 K HA 0.469 4.788 4.320 -0.002 0.000 0.251 106 K C -1.514 174.765 176.600 -0.536 0.000 0.954 106 K CA -1.121 54.878 56.287 -0.481 0.000 0.820 106 K CB 2.702 34.882 32.500 -0.533 0.000 1.292 106 K HN 0.730 nan 8.250 nan 0.000 0.436 107 Q N -0.699 118.956 119.800 -0.241 0.000 2.482 107 Q HA 0.704 5.042 4.340 -0.002 0.000 0.286 107 Q C -1.799 174.204 176.000 0.004 0.000 1.007 107 Q CA -1.095 54.654 55.803 -0.091 0.000 0.801 107 Q CB 2.329 31.082 28.738 0.026 0.000 1.455 107 Q HN 0.293 nan 8.270 nan 0.000 0.398 108 V N 1.391 121.360 119.914 0.092 0.000 2.808 108 V HA 0.628 4.747 4.120 -0.002 0.000 0.308 108 V C -1.480 174.768 176.094 0.256 0.000 1.099 108 V CA -0.551 61.836 62.300 0.145 0.000 0.920 108 V CB 2.247 34.143 31.823 0.121 0.000 1.014 108 V HN 0.752 nan 8.190 nan 0.000 0.425 109 V N 7.886 127.922 119.914 0.204 0.000 2.427 109 V HA 0.673 4.792 4.120 -0.002 0.000 0.286 109 V C -0.332 175.920 176.094 0.262 0.000 1.034 109 V CA -0.313 62.081 62.300 0.158 0.000 0.893 109 V CB 1.071 32.934 31.823 0.067 0.000 0.982 109 V HN 0.846 nan 8.190 nan 0.000 0.452 110 F N 1.280 121.306 119.950 0.127 0.000 2.626 110 F HA 0.841 5.368 4.527 -0.001 0.000 0.311 110 F C -0.443 175.461 175.800 0.174 0.000 1.088 110 F CA -0.767 57.319 58.000 0.143 0.000 0.949 110 F CB 1.832 40.934 39.000 0.169 0.000 1.322 110 F HN 0.254 nan 8.300 nan 0.000 0.461 111 T N 1.024 115.733 114.554 0.257 0.000 2.807 111 T HA 0.489 4.837 4.350 -0.002 0.000 0.279 111 T C -0.227 174.647 174.700 0.290 0.000 0.993 111 T CA -0.661 61.531 62.100 0.153 0.000 0.970 111 T CB 1.410 70.318 68.868 0.068 0.000 0.950 111 T HN 0.904 nan 8.240 nan 0.000 0.441 112 T N 2.509 117.224 114.554 0.269 0.000 2.898 112 T HA 0.418 4.766 4.350 -0.002 0.000 0.301 112 T C -2.233 172.467 174.700 0.000 0.000 1.049 112 T CA -1.473 60.750 62.100 0.205 0.000 1.095 112 T CB 0.298 69.316 68.868 0.251 0.000 0.976 112 T HN 0.264 nan 8.240 nan 0.000 0.539 113 P HA 0.170 nan 4.420 nan 0.000 0.275 113 P C 0.179 177.303 177.300 -0.293 0.000 1.270 113 P CA -0.268 62.730 63.100 -0.169 0.000 0.791 113 P CB 0.523 32.133 31.700 -0.151 0.000 1.089 114 D N -1.868 118.410 120.400 -0.203 0.000 2.363 114 D HA 0.233 4.872 4.640 -0.002 0.000 0.220 114 D C 0.421 176.579 176.300 -0.237 0.000 0.994 114 D CA 0.260 54.151 54.000 -0.181 0.000 0.890 114 D CB -0.195 40.548 40.800 -0.094 0.000 0.906 114 D HN 0.497 nan 8.370 nan 0.000 0.530 115 A N -0.672 121.933 122.820 -0.357 0.000 2.599 115 A HA 0.551 4.870 4.320 -0.002 0.000 0.294 115 A C -1.824 175.509 177.584 -0.418 0.000 1.055 115 A CA -0.943 50.903 52.037 -0.320 0.000 0.683 115 A CB 0.649 19.585 19.000 -0.106 0.000 1.278 115 A HN -0.016 nan 8.150 nan 0.000 0.412 116 F N 0.754 120.718 119.950 0.022 0.000 2.443 116 F HA 0.573 5.099 4.527 -0.003 0.000 0.335 116 F C 1.432 177.285 175.800 0.088 0.000 1.104 116 F CA 0.404 58.436 58.000 0.052 0.000 1.013 116 F CB 2.349 41.359 39.000 0.016 0.000 1.136 116 F HN 0.714 nan 8.300 nan 0.000 0.470 117 G N 0.395 109.392 108.800 0.329 0.000 2.662 117 G HA2 0.202 4.161 3.960 -0.002 0.000 0.212 117 G HA3 0.202 4.161 3.960 -0.002 0.000 0.212 117 G C -0.008 175.016 174.900 0.206 0.000 1.141 117 G CA 0.504 45.737 45.100 0.221 0.000 0.797 117 G HN 0.596 nan 8.290 nan 0.000 0.531 118 S N -0.262 115.627 115.700 0.314 0.000 2.588 118 S HA 0.454 4.923 4.470 -0.002 0.000 0.275 118 S C -1.729 172.989 174.600 0.197 0.000 1.130 118 S CA -0.820 57.527 58.200 0.246 0.000 0.855 118 S CB 2.315 65.724 63.200 0.348 0.000 1.116 118 S HN -0.103 nan 8.310 nan 0.000 0.472 119 D N 3.182 123.645 120.400 0.105 0.000 2.451 119 D HA 0.284 4.923 4.640 -0.002 0.000 0.254 119 D C -2.234 174.062 176.300 -0.008 0.000 1.204 119 D CA -0.369 53.635 54.000 0.007 0.000 0.896 119 D CB 0.230 41.042 40.800 0.021 0.000 1.136 119 D HN 0.324 nan 8.370 nan 0.000 0.499 120 P HA 0.071 nan 4.420 nan 0.000 0.266 120 P C -0.586 176.715 177.300 0.002 0.000 1.195 120 P CA 0.194 63.234 63.100 -0.099 0.000 0.768 120 P CB 0.696 32.155 31.700 -0.402 0.000 0.838 121 E N 1.072 121.321 120.200 0.082 0.000 2.314 121 E HA 0.409 4.757 4.350 -0.002 0.000 0.272 121 E C -1.259 175.433 176.600 0.154 0.000 0.884 121 E CA -0.745 55.729 56.400 0.122 0.000 0.753 121 E CB 1.727 31.514 29.700 0.145 0.000 1.213 121 E HN 0.304 nan 8.360 nan 0.000 0.432 122 F N 2.512 122.503 119.950 0.068 0.000 2.394 122 F HA 0.512 5.039 4.527 -0.001 0.000 0.340 122 F C -1.074 174.824 175.800 0.163 0.000 1.105 122 F CA -0.405 57.652 58.000 0.095 0.000 1.124 122 F CB 0.864 39.920 39.000 0.094 0.000 1.145 122 F HN 0.158 nan 8.300 nan 0.000 0.505 123 V N 7.209 126.614 119.914 -0.849 0.000 2.686 123 V HA 0.340 4.458 4.120 -0.002 0.000 0.306 123 V C -1.255 174.403 176.094 -0.727 0.000 1.065 123 V CA -0.837 61.176 62.300 -0.478 0.000 0.894 123 V CB 1.621 33.413 31.823 -0.052 0.000 1.004 123 V HN 0.736 nan 8.190 nan 0.000 0.424 124 L N 5.216 126.199 121.223 -0.401 0.000 2.265 124 L HA 0.606 4.945 4.340 -0.002 0.000 0.289 124 L C -1.090 175.799 176.870 0.033 0.000 1.033 124 L CA -0.012 54.720 54.840 -0.181 0.000 0.814 124 L CB 0.958 42.957 42.059 -0.099 0.000 1.203 124 L HN 0.817 nan 8.230 nan 0.000 0.423 125 W N 7.213 128.409 121.300 -0.174 0.000 2.647 125 W HA 0.352 5.010 4.660 -0.003 0.000 0.328 125 W C -1.219 175.198 176.519 -0.169 0.000 1.018 125 W CA -0.947 56.309 57.345 -0.148 0.000 1.245 125 W CB 1.638 31.048 29.460 -0.085 0.000 1.356 125 W HN 0.586 nan 8.180 nan 0.000 0.443 126 K N 4.304 124.106 120.400 -0.998 0.000 2.266 126 K HA 0.057 4.376 4.320 -0.002 0.000 0.274 126 K C 0.716 176.638 176.600 -1.131 0.000 1.090 126 K CA 0.099 55.870 56.287 -0.861 0.000 0.925 126 K CB 0.896 33.021 32.500 -0.626 0.000 1.225 126 K HN 0.532 nan 8.250 nan 0.000 0.458 127 D N 2.896 122.789 120.400 -0.845 0.000 2.178 127 D HA -0.169 4.469 4.640 -0.002 0.000 0.202 127 D C -0.038 175.968 176.300 -0.490 0.000 0.974 127 D CA 0.941 54.561 54.000 -0.633 0.000 0.841 127 D CB 0.203 40.558 40.800 -0.740 0.000 0.953 127 D HN 0.644 nan 8.370 nan 0.000 0.478 128 D N -1.259 118.871 120.400 -0.449 0.000 2.424 128 D HA 0.275 4.914 4.640 -0.002 0.000 0.244 128 D C -0.225 175.955 176.300 -0.201 0.000 1.134 128 D CA 0.246 54.077 54.000 -0.283 0.000 0.881 128 D CB 1.100 41.780 40.800 -0.200 0.000 1.191 128 D HN 0.133 nan 8.370 nan 0.000 0.445 129 A N 2.793 125.523 122.820 -0.151 0.000 2.610 129 A HA 0.298 4.616 4.320 -0.002 0.000 0.291 129 A C 0.592 178.135 177.584 -0.069 0.000 1.116 129 A CA -0.210 51.768 52.037 -0.098 0.000 0.963 129 A CB -0.378 18.574 19.000 -0.079 0.000 1.220 129 A HN 0.523 nan 8.150 nan 0.000 0.530 130 S N -0.549 115.102 115.700 -0.082 0.000 2.626 130 S HA 0.108 4.577 4.470 -0.002 0.000 0.257 130 S C 0.984 175.562 174.600 -0.036 0.000 1.288 130 S CA 0.464 58.622 58.200 -0.070 0.000 0.980 130 S CB 0.316 63.451 63.200 -0.108 0.000 0.975 130 S HN 0.355 nan 8.310 nan 0.000 0.577 131 N N 0.746 119.426 118.700 -0.032 0.000 2.289 131 N HA -0.001 4.737 4.740 -0.002 0.000 0.184 131 N C 0.576 176.087 175.510 0.002 0.000 1.016 131 N CA 0.932 53.974 53.050 -0.014 0.000 0.872 131 N CB -0.728 37.749 38.487 -0.018 0.000 0.973 131 N HN 0.853 nan 8.380 nan 0.000 0.433 132 A N 0.315 123.139 122.820 0.007 0.000 2.531 132 A HA 0.078 4.397 4.320 -0.002 0.000 0.236 132 A C -0.202 177.444 177.584 0.103 0.000 1.062 132 A CA -0.022 52.047 52.037 0.052 0.000 0.760 132 A CB 0.042 19.098 19.000 0.092 0.000 0.995 132 A HN 0.360 nan 8.150 nan 0.000 0.501 133 D N 0.035 120.446 120.400 0.018 0.000 2.348 133 D HA 0.475 5.114 4.640 -0.002 0.000 0.249 133 D C -0.909 175.326 176.300 -0.109 0.000 1.110 133 D CA 0.351 54.344 54.000 -0.012 0.000 0.967 133 D CB 1.164 41.947 40.800 -0.028 0.000 1.139 133 D HN 0.385 nan 8.370 nan 0.000 0.466 134 F N 1.116 120.880 119.950 -0.309 0.000 2.508 134 F HA 0.352 4.879 4.527 -0.000 0.000 0.325 134 F C -1.306 174.339 175.800 -0.258 0.000 1.090 134 F CA -0.748 56.901 58.000 -0.584 0.000 0.945 134 F CB 0.993 39.535 39.000 -0.764 0.000 1.156 134 F HN 0.085 nan 8.300 nan 0.000 0.463 135 Y N 3.646 123.324 120.300 -1.036 0.000 2.364 135 Y HA 0.755 5.304 4.550 -0.002 0.000 0.340 135 Y C -0.144 175.374 175.900 -0.636 0.000 0.975 135 Y CA -1.874 55.874 58.100 -0.585 0.000 1.089 135 Y CB 1.433 39.576 38.460 -0.528 0.000 1.192 135 Y HN 0.746 nan 8.280 nan 0.000 0.454 136 A N 2.462 125.344 122.820 0.103 0.000 2.414 136 A HA 0.800 5.119 4.320 -0.002 0.000 0.306 136 A C -1.395 176.416 177.584 0.378 0.000 1.054 136 A CA -0.387 51.789 52.037 0.233 0.000 0.724 136 A CB 1.851 21.025 19.000 0.289 0.000 1.267 136 A HN 0.623 nan 8.150 nan 0.000 0.418 137 D N 0.059 120.671 120.400 0.355 0.000 2.639 137 D HA 0.326 4.965 4.640 -0.002 0.000 0.271 137 D C -0.882 175.572 176.300 0.257 0.000 1.254 137 D CA -0.037 54.107 54.000 0.239 0.000 0.810 137 D CB 1.009 41.854 40.800 0.076 0.000 1.351 137 D HN 0.430 nan 8.370 nan 0.000 0.427 138 N N 0.387 119.214 118.700 0.213 0.000 2.699 138 N HA -0.189 4.550 4.740 -0.002 0.000 0.256 138 N C -0.556 175.110 175.510 0.259 0.000 0.993 138 N CA 0.683 53.876 53.050 0.238 0.000 0.759 138 N CB -1.354 37.303 38.487 0.284 0.000 0.906 138 N HN 0.401 nan 8.380 nan 0.000 0.541 139 I N -0.154 120.561 120.570 0.242 0.000 2.441 139 I HA 0.175 4.343 4.170 -0.002 0.000 0.287 139 I C 0.906 177.084 176.117 0.101 0.000 1.049 139 I CA 0.289 61.691 61.300 0.170 0.000 1.381 139 I CB 1.305 39.387 38.000 0.137 0.000 1.409 139 I HN -0.011 nan 8.210 nan 0.000 0.523 140 T N 7.131 121.736 114.554 0.086 0.000 2.971 140 T HA 0.567 4.916 4.350 -0.002 0.000 0.304 140 T C -1.339 173.412 174.700 0.085 0.000 1.038 140 T CA -0.408 61.745 62.100 0.088 0.000 1.007 140 T CB 1.297 70.255 68.868 0.150 0.000 1.055 140 T HN 0.318 nan 8.240 nan 0.000 0.451 141 L N 6.665 127.927 121.223 0.065 0.000 2.446 141 L HA 0.834 5.173 4.340 -0.002 0.000 0.268 141 L C -1.139 175.809 176.870 0.130 0.000 0.975 141 L CA -0.611 54.296 54.840 0.111 0.000 0.848 141 L CB 1.283 43.385 42.059 0.072 0.000 1.225 141 L HN 0.480 nan 8.230 nan 0.000 0.410 142 V N 1.368 121.386 119.914 0.174 0.000 2.925 142 V HA 0.658 4.776 4.120 -0.002 0.000 0.311 142 V C 0.027 176.211 176.094 0.151 0.000 1.104 142 V CA -0.759 61.633 62.300 0.154 0.000 0.954 142 V CB 1.667 33.540 31.823 0.085 0.000 1.022 142 V HN 0.879 nan 8.190 nan 0.000 0.427 143 E N 0.000 120.237 120.200 0.062 0.000 2.725 143 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 143 E CA 0.000 56.256 56.400 -0.240 0.000 0.976 143 E CB 0.000 29.562 29.700 -0.230 0.000 0.812 143 E HN 0.000 nan 8.360 nan 0.000 0.440