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 3gpg_1_A DATA FIRST_RESID -1 DATA SEQUENCE HHAPSYRVKR MDIAKNDEEC VVNAANPRGL PGDGVCKAVY KKWPESFKNS DATA SEQUENCE ATPVGTAKTV MCGTYPVIHA VGPNFSNYSE SEGDRELAAA YREVAKEVTR DATA SEQUENCE LGVNSVAIPL LSTGVYSGGK DRLTQSLNHL FTAMDSTDAD VVIYCRDKEW DATA SEQUENCE EKKISEAIQM RT 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 -1 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.357 175.328 0.049 0.000 0.993 -1 H CA 0.000 56.070 56.048 0.036 0.000 1.023 -1 H CB 0.000 29.769 29.762 0.012 0.000 1.292 0 H N 1.621 120.717 119.070 0.043 0.000 3.092 0 H HA 0.308 4.864 4.556 0.001 0.000 0.332 0 H C 0.261 175.601 175.328 0.019 0.000 1.029 0 H CA 0.631 56.693 56.048 0.023 0.000 1.376 0 H CB 0.711 30.472 29.762 -0.002 0.000 1.329 0 H HN 0.503 nan 8.280 nan 0.000 0.598 1 A N 6.802 129.249 122.820 -0.622 0.000 2.310 1 A HA 0.320 4.640 4.320 0.000 0.000 0.300 1 A C -2.306 174.965 177.584 -0.522 0.000 1.269 1 A CA -1.571 50.211 52.037 -0.424 0.000 0.909 1 A CB -0.242 18.596 19.000 -0.270 0.000 1.144 1 A HN 0.686 nan 8.150 nan 0.000 0.540 2 P HA 0.141 nan 4.420 nan 0.000 0.265 2 P C 0.011 177.217 177.300 -0.157 0.000 1.193 2 P CA 0.403 63.435 63.100 -0.114 0.000 0.765 2 P CB 0.860 32.508 31.700 -0.087 0.000 0.823 3 S N 2.099 117.725 115.700 -0.123 0.000 2.634 3 S HA 0.636 5.106 4.470 0.000 0.000 0.296 3 S C -1.388 173.120 174.600 -0.152 0.000 1.104 3 S CA -0.757 57.384 58.200 -0.098 0.000 0.920 3 S CB 1.046 64.236 63.200 -0.017 0.000 1.111 3 S HN 0.280 nan 8.310 nan 0.000 0.493 4 Y N 0.143 120.463 120.300 0.034 0.000 2.364 4 Y HA 0.659 5.209 4.550 0.000 0.000 0.340 4 Y C 0.643 176.576 175.900 0.054 0.000 0.975 4 Y CA -0.800 57.343 58.100 0.072 0.000 1.089 4 Y CB 1.984 40.512 38.460 0.115 0.000 1.192 4 Y HN 0.590 nan 8.280 nan 0.000 0.454 5 R N 1.409 122.043 120.500 0.224 0.000 2.837 5 R HA 0.749 5.089 4.340 0.000 0.000 0.271 5 R C -1.803 174.532 176.300 0.059 0.000 0.993 5 R CA -1.263 54.903 56.100 0.109 0.000 0.931 5 R CB 2.775 33.108 30.300 0.055 0.000 1.206 5 R HN 0.420 nan 8.270 nan 0.000 0.474 6 V N 1.660 121.575 119.914 0.003 0.000 2.604 6 V HA 0.502 4.622 4.120 0.000 0.000 0.305 6 V C -1.250 174.768 176.094 -0.126 0.000 1.043 6 V CA -0.573 61.691 62.300 -0.060 0.000 0.888 6 V CB 1.712 33.531 31.823 -0.007 0.000 0.995 6 V HN 0.605 nan 8.190 nan 0.000 0.429 7 K N 5.348 125.582 120.400 -0.277 0.000 2.345 7 K HA 0.498 4.818 4.320 0.000 0.000 0.255 7 K C -0.816 175.709 176.600 -0.125 0.000 0.934 7 K CA -0.791 55.348 56.287 -0.248 0.000 0.801 7 K CB 2.560 34.810 32.500 -0.417 0.000 1.137 7 K HN 0.630 nan 8.250 nan 0.000 0.424 8 R N 5.356 125.852 120.500 -0.007 0.000 2.391 8 R HA 0.276 4.616 4.340 0.000 0.000 0.310 8 R C -0.508 175.849 176.300 0.096 0.000 1.174 8 R CA 0.089 56.224 56.100 0.058 0.000 1.118 8 R CB 0.019 30.352 30.300 0.055 0.000 1.134 8 R HN 0.740 nan 8.270 nan 0.000 0.524 9 M N -0.247 119.459 119.600 0.176 0.000 3.069 9 M HA 0.272 4.752 4.480 0.000 0.000 0.274 9 M C -1.639 174.808 176.300 0.245 0.000 1.146 9 M CA -1.161 54.254 55.300 0.193 0.000 0.807 9 M CB 0.920 33.638 32.600 0.197 0.000 1.621 9 M HN 0.050 nan 8.290 nan 0.000 0.521 10 D N 1.685 122.172 120.400 0.145 0.000 2.412 10 D HA 0.155 4.795 4.640 0.000 0.000 0.257 10 D C 0.677 176.991 176.300 0.023 0.000 1.217 10 D CA 0.222 54.273 54.000 0.085 0.000 0.897 10 D CB 0.820 41.642 40.800 0.037 0.000 1.132 10 D HN 0.709 nan 8.370 nan 0.000 0.493 11 I N 3.612 124.144 120.570 -0.063 0.000 2.530 11 I HA -0.276 3.894 4.170 0.000 0.000 0.257 11 I C 1.796 177.818 176.117 -0.157 0.000 1.179 11 I CA 1.019 62.078 61.300 -0.401 0.000 1.440 11 I CB 0.149 37.980 38.000 -0.281 0.000 1.087 11 I HN 0.515 nan 8.210 nan 0.000 0.440 12 A N 0.264 123.089 122.820 0.007 0.000 2.121 12 A HA -0.161 4.159 4.320 0.000 0.000 0.218 12 A C 1.972 179.529 177.584 -0.046 0.000 1.154 12 A CA 1.126 53.190 52.037 0.045 0.000 0.679 12 A CB -0.335 18.610 19.000 -0.092 0.000 0.795 12 A HN 0.453 nan 8.150 nan 0.000 0.458 13 K N 0.585 120.963 120.400 -0.038 0.000 2.446 13 K HA 0.044 4.364 4.320 0.000 0.000 0.203 13 K C -0.018 176.608 176.600 0.043 0.000 1.027 13 K CA 0.023 56.302 56.287 -0.014 0.000 1.166 13 K CB -0.161 32.345 32.500 0.010 0.000 0.869 13 K HN 0.762 nan 8.250 nan 0.000 0.504 14 N N 0.514 119.224 118.700 0.017 0.000 2.416 14 N HA -0.109 4.631 4.740 0.000 0.000 0.246 14 N C 0.097 175.702 175.510 0.158 0.000 1.260 14 N CA 0.094 53.188 53.050 0.075 0.000 0.897 14 N CB 0.651 39.089 38.487 -0.082 0.000 1.110 14 N HN -0.156 nan 8.380 nan 0.000 0.439 15 D N -0.553 119.971 120.400 0.206 0.000 2.463 15 D HA 0.144 4.784 4.640 0.000 0.000 0.224 15 D C -0.747 175.655 176.300 0.170 0.000 1.174 15 D CA -0.178 53.919 54.000 0.161 0.000 0.829 15 D CB 0.066 40.949 40.800 0.138 0.000 0.993 15 D HN 0.559 nan 8.370 nan 0.000 0.497 16 E N -0.403 119.922 120.200 0.209 0.000 2.267 16 E HA 0.280 4.630 4.350 0.000 0.000 0.258 16 E C 0.961 177.693 176.600 0.221 0.000 1.074 16 E CA -0.378 56.132 56.400 0.183 0.000 0.915 16 E CB 0.685 30.488 29.700 0.172 0.000 1.186 16 E HN 0.011 nan 8.360 nan 0.000 0.439 17 E N -0.478 119.794 120.200 0.120 0.000 2.427 17 E HA 0.023 4.373 4.350 0.000 0.000 0.196 17 E C 0.103 176.627 176.600 -0.127 0.000 1.028 17 E CA 0.419 56.869 56.400 0.083 0.000 0.864 17 E CB -0.140 29.568 29.700 0.013 0.000 0.813 17 E HN 0.504 nan 8.360 nan 0.000 0.514 18 C N -3.483 115.675 119.300 -0.236 0.000 3.306 18 C HA 0.725 5.185 4.460 0.000 0.000 0.335 18 C C -0.853 173.909 174.990 -0.380 0.000 1.382 18 C CA -1.146 57.461 59.018 -0.685 0.000 1.254 18 C CB 1.228 28.664 27.740 -0.506 0.000 1.555 18 C HN -0.053 nan 8.230 nan 0.000 0.463 19 V N 1.113 120.724 119.914 -0.505 0.000 2.789 19 V HA 0.763 4.883 4.120 0.000 0.000 0.311 19 V C -0.787 175.123 176.094 -0.306 0.000 1.073 19 V CA -0.356 61.769 62.300 -0.292 0.000 0.921 19 V CB 2.154 33.796 31.823 -0.302 0.000 1.009 19 V HN 0.994 nan 8.190 nan 0.000 0.426 20 V N 5.844 125.653 119.914 -0.174 0.000 2.383 20 V HA 0.391 4.511 4.120 0.000 0.000 0.275 20 V C 0.204 176.209 176.094 -0.148 0.000 1.036 20 V CA -0.548 61.654 62.300 -0.163 0.000 0.889 20 V CB 1.379 33.166 31.823 -0.060 0.000 0.985 20 V HN 0.918 nan 8.190 nan 0.000 0.459 21 N N 3.936 122.497 118.700 -0.231 0.000 2.514 21 N HA 0.373 5.113 4.740 0.000 0.000 0.277 21 N C 0.116 175.587 175.510 -0.065 0.000 1.126 21 N CA -0.226 52.744 53.050 -0.134 0.000 0.978 21 N CB 1.607 39.953 38.487 -0.235 0.000 1.106 21 N HN 0.786 nan 8.380 nan 0.000 0.461 22 A N 2.732 125.543 122.820 -0.014 0.000 2.990 22 A HA 0.567 4.887 4.320 0.000 0.000 0.282 22 A C 0.376 177.941 177.584 -0.031 0.000 1.688 22 A CA -0.473 51.542 52.037 -0.037 0.000 1.391 22 A CB -1.166 17.812 19.000 -0.036 0.000 1.112 22 A HN 0.783 nan 8.150 nan 0.000 0.588 23 A N 2.521 125.345 122.820 0.006 0.000 2.287 23 A HA 0.579 4.899 4.320 0.000 0.000 0.273 23 A C 0.403 178.019 177.584 0.053 0.000 1.091 23 A CA -0.387 51.693 52.037 0.072 0.000 0.817 23 A CB 0.179 19.246 19.000 0.111 0.000 1.069 23 A HN 0.938 nan 8.150 nan 0.000 0.492 24 N N -0.134 118.626 118.700 0.100 0.000 2.477 24 N HA 0.552 5.292 4.740 0.000 0.000 0.284 24 N C -2.519 173.064 175.510 0.121 0.000 1.182 24 N CA -1.737 51.414 53.050 0.168 0.000 0.949 24 N CB 0.638 39.235 38.487 0.183 0.000 1.204 24 N HN 0.170 nan 8.380 nan 0.000 0.526 25 P HA -0.069 nan 4.420 nan 0.000 0.222 25 P C 0.220 177.542 177.300 0.037 0.000 1.147 25 P CA 1.152 64.289 63.100 0.063 0.000 0.790 25 P CB 0.192 31.927 31.700 0.058 0.000 0.780 26 R N -1.256 119.274 120.500 0.050 0.000 2.359 26 R HA 0.343 4.683 4.340 0.000 0.000 0.231 26 R C 1.026 177.351 176.300 0.041 0.000 0.913 26 R CA 0.478 56.599 56.100 0.035 0.000 1.075 26 R CB -0.288 30.032 30.300 0.033 0.000 1.087 26 R HN 0.068 nan 8.270 nan 0.000 0.515 27 G N 1.910 110.741 108.800 0.052 0.000 2.246 27 G HA2 -0.280 3.680 3.960 0.000 0.000 0.273 27 G HA3 -0.280 3.680 3.960 0.000 0.000 0.273 27 G C -0.022 175.024 174.900 0.242 0.000 1.055 27 G CA 0.040 45.205 45.100 0.108 0.000 0.851 27 G HN 0.169 nan 8.290 nan 0.000 0.500 28 L N -1.005 120.305 121.223 0.146 0.000 2.399 28 L HA 0.376 4.716 4.340 0.000 0.000 0.265 28 L C -0.516 176.293 176.870 -0.101 0.000 1.089 28 L CA -2.330 52.511 54.840 0.001 0.000 0.802 28 L CB 1.081 43.127 42.059 -0.022 0.000 1.180 28 L HN -0.112 nan 8.230 nan 0.000 0.454 29 P HA -0.105 nan 4.420 nan 0.000 0.216 29 P C 0.753 177.891 177.300 -0.270 0.000 1.150 29 P CA 1.279 63.900 63.100 -0.797 0.000 0.837 29 P CB 0.106 31.093 31.700 -1.188 0.000 0.786 30 G N 0.461 109.167 108.800 -0.157 0.000 2.569 30 G HA2 -0.149 3.811 3.960 0.000 0.000 0.259 30 G HA3 -0.149 3.811 3.960 0.000 0.000 0.259 30 G C -0.785 174.081 174.900 -0.057 0.000 1.263 30 G CA 0.281 45.346 45.100 -0.059 0.000 0.928 30 G HN 0.457 nan 8.290 nan 0.000 0.572 31 D N -1.594 118.785 120.400 -0.036 0.000 2.636 31 D HA 0.730 5.370 4.640 0.000 0.000 0.275 31 D C 1.073 177.361 176.300 -0.019 0.000 1.130 31 D CA 0.814 54.798 54.000 -0.026 0.000 1.031 31 D CB 0.669 41.455 40.800 -0.022 0.000 1.451 31 D HN 2.106 nan 8.370 nan 0.000 0.505 32 G N -0.813 107.980 108.800 -0.012 0.000 2.611 32 G HA2 -0.346 3.614 3.960 0.000 0.000 0.301 32 G HA3 -0.346 3.614 3.960 0.000 0.000 0.301 32 G C 1.102 176.013 174.900 0.019 0.000 1.233 32 G CA 1.032 46.127 45.100 -0.008 0.000 0.993 32 G HN 0.965 nan 8.290 nan 0.000 0.553 33 V N 0.329 120.256 119.914 0.022 0.000 2.287 33 V HA -0.273 3.847 4.120 0.000 0.000 0.248 33 V C 3.130 179.288 176.094 0.106 0.000 1.053 33 V CA 2.968 65.303 62.300 0.058 0.000 1.027 33 V CB -1.141 30.713 31.823 0.052 0.000 0.646 33 V HN 1.006 nan 8.190 nan 0.000 0.447 34 C N -0.013 119.345 119.300 0.097 0.000 2.413 34 C HA -0.205 4.255 4.460 0.000 0.000 0.276 34 C C 2.900 178.034 174.990 0.239 0.000 1.248 34 C CA 1.885 61.024 59.018 0.202 0.000 1.742 34 C CB -0.967 26.857 27.740 0.141 0.000 2.017 34 C HN 0.636 nan 8.230 nan 0.000 0.481 35 K N 0.272 120.740 120.400 0.113 0.000 2.097 35 K HA -0.082 4.238 4.320 0.000 0.000 0.206 35 K C 2.102 178.778 176.600 0.128 0.000 1.049 35 K CA 1.559 57.896 56.287 0.083 0.000 0.933 35 K CB -0.317 32.195 32.500 0.020 0.000 0.717 35 K HN 0.512 nan 8.250 nan 0.000 0.442 36 A N 0.513 123.401 122.820 0.114 0.000 1.930 36 A HA -0.070 4.250 4.320 0.000 0.000 0.217 36 A C 2.172 179.845 177.584 0.148 0.000 1.175 36 A CA 1.328 53.420 52.037 0.092 0.000 0.627 36 A CB -0.427 18.613 19.000 0.066 0.000 0.815 36 A HN 0.168 nan 8.150 nan 0.000 0.443 37 V N -1.582 118.502 119.914 0.283 0.000 2.358 37 V HA -0.249 3.871 4.120 0.000 0.000 0.246 37 V C 2.317 178.736 176.094 0.541 0.000 1.047 37 V CA 1.950 64.546 62.300 0.495 0.000 1.035 37 V CB -0.965 31.171 31.823 0.522 0.000 0.658 37 V HN 0.704 nan 8.190 nan 0.000 0.452 38 Y N 1.125 121.582 120.300 0.262 0.000 2.224 38 Y HA -0.226 4.324 4.550 0.001 0.000 0.289 38 Y C 2.614 178.480 175.900 -0.057 0.000 1.146 38 Y CA 2.047 60.086 58.100 -0.101 0.000 1.182 38 Y CB -0.136 38.032 38.460 -0.487 0.000 0.983 38 Y HN 0.105 nan 8.280 nan 0.000 0.524 39 K N 0.443 120.852 120.400 0.015 0.000 2.097 39 K HA -0.254 4.066 4.320 0.000 0.000 0.206 39 K C 2.124 178.595 176.600 -0.215 0.000 1.049 39 K CA 1.907 58.137 56.287 -0.094 0.000 0.933 39 K CB -0.120 32.352 32.500 -0.047 0.000 0.717 39 K HN 0.331 nan 8.250 nan 0.000 0.442 40 K N -1.211 119.029 120.400 -0.267 0.000 2.168 40 K HA -0.025 4.295 4.320 0.000 0.000 0.201 40 K C 0.230 176.505 176.600 -0.541 0.000 1.049 40 K CA 0.442 56.379 56.287 -0.582 0.000 0.974 40 K CB 0.389 32.190 32.500 -1.165 0.000 0.792 40 K HN 0.109 nan 8.250 nan 0.000 0.463 41 W N 1.991 123.295 121.300 0.007 0.000 1.602 41 W HA 0.260 4.919 4.660 -0.001 0.000 0.294 41 W C -2.280 174.295 176.519 0.094 0.000 0.838 41 W CA -1.624 55.758 57.345 0.063 0.000 2.320 41 W CB 1.023 30.570 29.460 0.146 0.000 2.318 41 W HN 0.054 nan 8.180 nan 0.000 0.467 42 P HA -0.227 nan 4.420 nan 0.000 0.220 42 P C 1.462 178.825 177.300 0.104 0.000 1.148 42 P CA 1.916 64.783 63.100 -0.388 0.000 0.803 42 P CB 0.165 31.376 31.700 -0.815 0.000 0.782 43 E N 0.983 121.272 120.200 0.148 0.000 2.418 43 E HA -0.088 4.262 4.350 0.000 0.000 0.197 43 E C 1.611 178.359 176.600 0.248 0.000 1.026 43 E CA 1.145 57.649 56.400 0.174 0.000 0.862 43 E CB -0.909 28.862 29.700 0.118 0.000 0.799 43 E HN 0.309 nan 8.360 nan 0.000 0.518 44 S N -0.117 115.796 115.700 0.355 0.000 2.555 44 S HA -0.015 4.455 4.470 0.000 0.000 0.230 44 S C 1.340 176.084 174.600 0.240 0.000 0.978 44 S CA 0.005 58.381 58.200 0.293 0.000 0.934 44 S CB -0.826 62.525 63.200 0.251 0.000 0.766 44 S HN 0.264 nan 8.310 nan 0.000 0.533 45 F N 1.504 121.549 119.950 0.160 0.000 2.765 45 F HA 0.370 4.897 4.527 -0.001 0.000 0.302 45 F C 1.176 176.982 175.800 0.009 0.000 1.111 45 F CA -0.401 57.626 58.000 0.044 0.000 1.359 45 F CB 0.146 39.264 39.000 0.197 0.000 1.097 45 F HN 0.086 nan 8.300 nan 0.000 0.577 46 K N 1.966 122.469 120.400 0.171 0.000 2.382 46 K HA -0.050 4.270 4.320 0.000 0.000 0.286 46 K C 0.175 176.795 176.600 0.034 0.000 1.062 46 K CA 0.163 56.511 56.287 0.101 0.000 1.000 46 K CB -0.083 32.470 32.500 0.089 0.000 0.954 46 K HN 0.161 nan 8.250 nan 0.000 0.470 47 N N 2.344 121.058 118.700 0.022 0.000 2.727 47 N HA -0.177 4.563 4.740 0.000 0.000 0.249 47 N C 0.140 175.612 175.510 -0.063 0.000 1.048 47 N CA 1.318 54.362 53.050 -0.011 0.000 0.714 47 N CB -1.334 37.152 38.487 -0.001 0.000 0.959 47 N HN 0.731 nan 8.380 nan 0.000 0.544 48 S N -2.019 113.600 115.700 -0.136 0.000 2.548 48 S HA 0.339 4.809 4.470 0.000 0.000 0.215 48 S C 0.982 175.451 174.600 -0.219 0.000 0.976 48 S CA 0.190 58.203 58.200 -0.311 0.000 0.908 48 S CB 0.473 63.153 63.200 -0.867 0.000 0.781 48 S HN 0.581 nan 8.310 nan 0.000 0.519 49 A N 1.404 124.159 122.820 -0.109 0.000 2.567 49 A HA 0.503 4.823 4.320 0.000 0.000 0.240 49 A C 0.360 177.918 177.584 -0.043 0.000 1.053 49 A CA 0.448 52.452 52.037 -0.055 0.000 0.755 49 A CB -0.155 18.833 19.000 -0.018 0.000 0.978 49 A HN 0.416 nan 8.150 nan 0.000 0.507 50 T N 3.026 117.564 114.554 -0.027 0.000 2.886 50 T HA 0.593 4.944 4.350 0.000 0.000 0.330 50 T C -3.103 171.593 174.700 -0.006 0.000 1.488 50 T CA -0.896 61.193 62.100 -0.019 0.000 1.054 50 T CB 1.465 70.318 68.868 -0.025 0.000 1.348 50 T HN 0.380 nan 8.240 nan 0.000 0.489 51 P HA 0.342 nan 4.420 nan 0.000 0.274 51 P C -0.544 176.753 177.300 -0.006 0.000 1.246 51 P CA -0.489 62.612 63.100 0.002 0.000 0.795 51 P CB 0.356 32.056 31.700 0.000 0.000 1.006 52 V N 1.085 121.000 119.914 0.002 0.000 2.788 52 V HA 0.221 4.341 4.120 0.000 0.000 0.307 52 V C 1.674 177.718 176.094 -0.084 0.000 1.069 52 V CA 1.868 64.142 62.300 -0.043 0.000 1.173 52 V CB -0.583 31.218 31.823 -0.036 0.000 0.925 52 V HN 1.033 nan 8.190 nan 0.000 0.492 53 G N 3.154 111.878 108.800 -0.126 0.000 2.159 53 G HA2 -0.207 3.753 3.960 0.000 0.000 0.256 53 G HA3 -0.207 3.753 3.960 0.000 0.000 0.256 53 G C 0.243 175.098 174.900 -0.075 0.000 0.977 53 G CA 0.495 45.522 45.100 -0.121 0.000 0.652 53 G HN 1.357 nan 8.290 nan 0.000 0.531 54 T N -2.768 111.750 114.554 -0.060 0.000 2.907 54 T HA 0.938 5.288 4.350 0.000 0.000 0.290 54 T C -0.292 174.382 174.700 -0.043 0.000 1.066 54 T CA 0.296 62.370 62.100 -0.042 0.000 1.012 54 T CB 2.428 71.279 68.868 -0.028 0.000 1.184 54 T HN 1.833 nan 8.240 nan 0.000 0.522 55 A N 1.005 123.804 122.820 -0.034 0.000 2.386 55 A HA 0.822 5.142 4.320 0.000 0.000 0.311 55 A C -0.688 176.882 177.584 -0.023 0.000 1.068 55 A CA -0.948 51.069 52.037 -0.033 0.000 0.743 55 A CB 1.568 20.541 19.000 -0.045 0.000 1.258 55 A HN 1.003 nan 8.150 nan 0.000 0.429 56 K N 1.316 121.711 120.400 -0.008 0.000 2.507 56 K HA 0.544 4.864 4.320 0.000 0.000 0.251 56 K C -1.224 175.386 176.600 0.016 0.000 0.943 56 K CA -0.213 56.072 56.287 -0.004 0.000 0.794 56 K CB 1.698 34.191 32.500 -0.012 0.000 1.188 56 K HN 0.637 nan 8.250 nan 0.000 0.428 57 T N 2.795 117.337 114.554 -0.020 0.000 2.799 57 T HA 0.346 4.696 4.350 0.000 0.000 0.286 57 T C -0.784 173.902 174.700 -0.022 0.000 0.973 57 T CA -0.507 61.562 62.100 -0.051 0.000 1.035 57 T CB 1.191 70.003 68.868 -0.092 0.000 0.932 57 T HN 0.259 nan 8.240 nan 0.000 0.469 58 V N 5.187 125.093 119.914 -0.013 0.000 2.487 58 V HA 0.390 4.510 4.120 0.000 0.000 0.298 58 V C -0.100 175.967 176.094 -0.045 0.000 1.028 58 V CA -0.987 61.313 62.300 0.000 0.000 0.860 58 V CB 1.712 33.569 31.823 0.057 0.000 0.991 58 V HN 0.806 nan 8.190 nan 0.000 0.427 59 M N 3.534 123.116 119.600 -0.031 0.000 2.211 59 M HA 0.281 4.761 4.480 0.000 0.000 0.356 59 M C -0.365 175.948 176.300 0.021 0.000 1.216 59 M CA 0.012 55.293 55.300 -0.033 0.000 1.134 59 M CB 0.692 33.279 32.600 -0.020 0.000 1.564 59 M HN 0.596 nan 8.290 nan 0.000 0.463 60 C N 3.450 122.778 119.300 0.048 0.000 2.317 60 C HA 0.610 5.070 4.460 0.000 0.000 0.306 60 C C 1.272 176.346 174.990 0.140 0.000 1.087 60 C CA 0.002 59.095 59.018 0.126 0.000 1.529 60 C CB -0.609 27.259 27.740 0.213 0.000 1.880 60 C HN 1.143 nan 8.230 nan 0.000 0.417 61 G N 4.053 112.912 108.800 0.098 0.000 2.565 61 G HA2 -0.337 3.623 3.960 0.000 0.000 0.295 61 G HA3 -0.337 3.623 3.960 0.000 0.000 0.295 61 G C 1.014 175.957 174.900 0.072 0.000 1.165 61 G CA 1.017 46.166 45.100 0.083 0.000 0.977 61 G HN 0.988 nan 8.290 nan 0.000 0.546 62 T N -2.560 112.048 114.554 0.089 0.000 3.107 62 T HA 0.399 4.749 4.350 0.000 0.000 0.249 62 T C 0.582 175.334 174.700 0.087 0.000 1.096 62 T CA 1.200 63.342 62.100 0.069 0.000 1.012 62 T CB 0.200 69.107 68.868 0.065 0.000 0.977 62 T HN 0.839 nan 8.240 nan 0.000 0.527 63 Y N 3.447 123.727 120.300 -0.033 0.000 2.367 63 Y HA 0.478 5.028 4.550 0.000 0.000 0.342 63 Y C -2.907 172.894 175.900 -0.166 0.000 0.979 63 Y CA -3.238 54.811 58.100 -0.085 0.000 1.161 63 Y CB 1.407 39.835 38.460 -0.054 0.000 1.155 63 Y HN 0.014 nan 8.280 nan 0.000 0.503 64 P HA 0.174 nan 4.420 nan 0.000 0.281 64 P C -1.234 175.650 177.300 -0.694 0.000 1.252 64 P CA -0.145 62.658 63.100 -0.495 0.000 0.778 64 P CB 1.334 32.805 31.700 -0.381 0.000 0.895 65 V N 5.714 125.322 119.914 -0.510 0.000 2.357 65 V HA 0.316 4.436 4.120 0.000 0.000 0.284 65 V C 0.338 176.113 176.094 -0.532 0.000 1.018 65 V CA -0.420 61.512 62.300 -0.614 0.000 0.841 65 V CB 0.904 32.349 31.823 -0.630 0.000 0.991 65 V HN 0.408 nan 8.190 nan 0.000 0.437 66 I N 5.153 125.434 120.570 -0.482 0.000 2.291 66 I HA 0.315 4.485 4.170 0.000 0.000 0.290 66 I C 0.119 176.021 176.117 -0.357 0.000 1.050 66 I CA -0.367 60.740 61.300 -0.321 0.000 1.245 66 I CB 0.269 38.139 38.000 -0.217 0.000 1.405 66 I HN 0.544 nan 8.210 nan 0.000 0.478 67 H N 6.147 125.104 119.070 -0.189 0.000 2.846 67 H HA 0.436 4.992 4.556 -0.000 0.000 0.278 67 H C -0.063 175.185 175.328 -0.133 0.000 1.117 67 H CA -0.312 55.624 56.048 -0.186 0.000 1.406 67 H CB 1.149 30.775 29.762 -0.226 0.000 1.445 67 H HN 0.658 nan 8.280 nan 0.000 0.469 68 A N 4.347 127.135 122.820 -0.053 0.000 2.271 68 A HA 0.408 4.729 4.320 0.000 0.000 0.317 68 A C -0.081 177.464 177.584 -0.065 0.000 1.245 68 A CA -0.681 51.307 52.037 -0.082 0.000 0.857 68 A CB 0.737 19.651 19.000 -0.143 0.000 1.175 68 A HN 0.464 nan 8.150 nan 0.000 0.512 69 V N 3.690 123.573 119.914 -0.051 0.000 2.294 69 V HA 0.492 4.612 4.120 0.000 0.000 0.272 69 V C 1.073 177.140 176.094 -0.045 0.000 1.027 69 V CA -0.049 62.249 62.300 -0.004 0.000 0.823 69 V CB 0.702 32.538 31.823 0.022 0.000 1.030 69 V HN 1.051 nan 8.190 nan 0.000 0.457 70 G N 6.203 114.992 108.800 -0.019 0.000 2.562 70 G HA2 0.560 4.520 3.960 0.000 0.000 0.275 70 G HA3 0.560 4.520 3.960 0.000 0.000 0.275 70 G C -2.589 172.282 174.900 -0.048 0.000 1.196 70 G CA -1.193 43.867 45.100 -0.067 0.000 0.908 70 G HN 0.514 nan 8.290 nan 0.000 0.524 71 P HA 0.099 nan 4.420 nan 0.000 0.278 71 P C -0.743 176.277 177.300 -0.467 0.000 1.238 71 P CA -0.702 62.041 63.100 -0.596 0.000 0.794 71 P CB 1.162 32.148 31.700 -1.189 0.000 0.955 72 N N 1.765 120.129 118.700 -0.561 0.000 2.406 72 N HA 0.105 4.845 4.740 0.000 0.000 0.251 72 N C 0.311 175.725 175.510 -0.159 0.000 1.069 72 N CA -0.300 52.410 53.050 -0.566 0.000 0.947 72 N CB -0.531 37.431 38.487 -0.874 0.000 1.111 72 N HN 0.173 nan 8.380 nan 0.000 0.497 73 F N 1.354 121.327 119.950 0.038 0.000 2.641 73 F HA -0.033 4.494 4.527 0.000 0.000 0.298 73 F C 2.215 178.048 175.800 0.056 0.000 1.146 73 F CA 0.392 58.442 58.000 0.083 0.000 1.464 73 F CB 0.095 39.145 39.000 0.084 0.000 1.101 73 F HN 0.476 nan 8.300 nan 0.000 0.585 74 S N -0.132 115.655 115.700 0.145 0.000 2.402 74 S HA -0.124 4.346 4.470 0.000 0.000 0.229 74 S C 1.772 176.378 174.600 0.009 0.000 1.021 74 S CA 1.127 59.371 58.200 0.074 0.000 0.974 74 S CB -0.122 63.106 63.200 0.046 0.000 0.800 74 S HN 0.410 nan 8.310 nan 0.000 0.484 75 N N -0.555 118.116 118.700 -0.050 0.000 2.454 75 N HA 0.153 4.893 4.740 0.000 0.000 0.177 75 N C -0.303 175.053 175.510 -0.257 0.000 1.049 75 N CA 0.394 53.340 53.050 -0.174 0.000 0.887 75 N CB 0.033 38.348 38.487 -0.287 0.000 1.095 75 N HN 0.344 nan 8.380 nan 0.000 0.446 76 Y N 1.414 121.631 120.300 -0.140 0.000 2.320 76 Y HA 0.236 4.786 4.550 -0.000 0.000 0.324 76 Y C 1.231 177.121 175.900 -0.017 0.000 1.190 76 Y CA -1.051 56.966 58.100 -0.138 0.000 1.215 76 Y CB 0.940 39.212 38.460 -0.313 0.000 1.221 76 Y HN -0.107 nan 8.280 nan 0.000 0.486 77 S N 1.038 116.837 115.700 0.165 0.000 2.589 77 S HA 0.042 4.512 4.470 0.000 0.000 0.265 77 S C 0.928 175.693 174.600 0.274 0.000 1.342 77 S CA -0.696 57.608 58.200 0.173 0.000 1.005 77 S CB 0.846 64.114 63.200 0.113 0.000 0.909 77 S HN 0.711 nan 8.310 nan 0.000 0.555 78 E N 1.024 121.380 120.200 0.260 0.000 2.085 78 E HA -0.128 4.222 4.350 0.000 0.000 0.194 78 E C 2.247 179.004 176.600 0.263 0.000 0.994 78 E CA 1.488 58.069 56.400 0.302 0.000 0.801 78 E CB -0.813 28.977 29.700 0.149 0.000 0.743 78 E HN 0.716 nan 8.360 nan 0.000 0.453 79 S N 0.557 116.358 115.700 0.169 0.000 2.348 79 S HA -0.160 4.310 4.470 0.000 0.000 0.221 79 S C 1.769 176.441 174.600 0.120 0.000 1.033 79 S CA 1.136 59.413 58.200 0.129 0.000 1.010 79 S CB 0.047 63.302 63.200 0.091 0.000 0.891 79 S HN 0.127 nan 8.310 nan 0.000 0.442 80 E N 0.428 120.701 120.200 0.122 0.000 2.107 80 E HA 0.012 4.362 4.350 0.000 0.000 0.191 80 E C 2.257 178.847 176.600 -0.017 0.000 0.982 80 E CA 0.963 57.421 56.400 0.095 0.000 0.809 80 E CB -0.993 28.814 29.700 0.178 0.000 0.756 80 E HN 0.643 nan 8.360 nan 0.000 0.459 81 G N 1.286 110.066 108.800 -0.033 0.000 2.422 81 G HA2 -0.294 3.666 3.960 0.000 0.000 0.218 81 G HA3 -0.294 3.666 3.960 0.000 0.000 0.218 81 G C 1.393 176.216 174.900 -0.128 0.000 1.146 81 G CA 1.000 45.837 45.100 -0.439 0.000 0.769 81 G HN 0.237 nan 8.290 nan 0.000 0.547 82 D N 0.001 120.512 120.400 0.186 0.000 2.117 82 D HA -0.102 4.538 4.640 0.000 0.000 0.197 82 D C 2.510 178.796 176.300 -0.024 0.000 0.987 82 D CA 0.830 54.937 54.000 0.180 0.000 0.829 82 D CB -0.029 40.917 40.800 0.244 0.000 0.961 82 D HN 0.126 nan 8.370 nan 0.000 0.460 83 R N 0.533 121.021 120.500 -0.019 0.000 2.081 83 R HA -0.057 4.283 4.340 0.000 0.000 0.235 83 R C 1.973 178.194 176.300 -0.131 0.000 1.131 83 R CA 1.306 57.379 56.100 -0.045 0.000 0.960 83 R CB -0.309 29.983 30.300 -0.013 0.000 0.856 83 R HN 0.177 nan 8.270 nan 0.000 0.436 84 E N 0.022 120.089 120.200 -0.223 0.000 2.106 84 E HA -0.160 4.190 4.350 0.000 0.000 0.192 84 E C 1.873 178.310 176.600 -0.272 0.000 0.984 84 E CA 0.841 57.063 56.400 -0.298 0.000 0.806 84 E CB -0.321 29.039 29.700 -0.566 0.000 0.750 84 E HN 0.216 nan 8.360 nan 0.000 0.458 85 L N 1.100 122.152 121.223 -0.285 0.000 2.056 85 L HA -0.055 4.285 4.340 0.000 0.000 0.207 85 L C 2.237 178.966 176.870 -0.234 0.000 1.078 85 L CA 1.930 56.627 54.840 -0.238 0.000 0.749 85 L CB -0.824 41.157 42.059 -0.129 0.000 0.901 85 L HN 0.025 nan 8.230 nan 0.000 0.433 86 A N -0.374 122.194 122.820 -0.420 0.000 1.892 86 A HA -0.202 4.118 4.320 0.000 0.000 0.218 86 A C 2.457 180.051 177.584 0.017 0.000 1.188 86 A CA 2.201 54.152 52.037 -0.143 0.000 0.631 86 A CB -1.254 17.732 19.000 -0.024 0.000 0.822 86 A HN 0.585 nan 8.150 nan 0.000 0.447 87 A N -0.309 122.483 122.820 -0.047 0.000 1.877 87 A HA 0.178 4.498 4.320 0.000 0.000 0.216 87 A C 2.544 180.111 177.584 -0.029 0.000 1.186 87 A CA 2.159 54.180 52.037 -0.027 0.000 0.620 87 A CB -1.130 17.837 19.000 -0.055 0.000 0.822 87 A HN 1.131 nan 8.150 nan 0.000 0.443 88 A N -1.205 121.563 122.820 -0.087 0.000 1.873 88 A HA -0.183 4.137 4.320 0.000 0.000 0.218 88 A C 2.134 179.669 177.584 -0.081 0.000 1.193 88 A CA 1.731 53.692 52.037 -0.127 0.000 0.629 88 A CB -0.980 17.879 19.000 -0.235 0.000 0.826 88 A HN 0.638 nan 8.150 nan 0.000 0.447 89 Y N -0.591 119.700 120.300 -0.016 0.000 2.242 89 Y HA -0.202 4.348 4.550 0.000 0.000 0.291 89 Y C 2.658 178.575 175.900 0.029 0.000 1.137 89 Y CA 1.658 59.770 58.100 0.021 0.000 1.181 89 Y CB -0.135 38.358 38.460 0.054 0.000 0.989 89 Y HN 0.375 nan 8.280 nan 0.000 0.527 90 R N 0.975 121.582 120.500 0.178 0.000 2.105 90 R HA -0.184 4.156 4.340 0.000 0.000 0.239 90 R C 1.743 178.084 176.300 0.068 0.000 1.135 90 R CA 1.937 58.103 56.100 0.109 0.000 0.967 90 R CB -0.226 30.122 30.300 0.081 0.000 0.861 90 R HN 0.373 nan 8.270 nan 0.000 0.442 91 E N 0.085 120.310 120.200 0.041 0.000 2.150 91 E HA -0.122 4.228 4.350 0.000 0.000 0.193 91 E C 2.069 178.678 176.600 0.014 0.000 0.985 91 E CA 1.270 57.678 56.400 0.014 0.000 0.814 91 E CB 0.085 29.779 29.700 -0.010 0.000 0.752 91 E HN 0.217 nan 8.360 nan 0.000 0.466 92 V N 1.719 121.652 119.914 0.032 0.000 2.287 92 V HA -0.288 3.832 4.120 0.000 0.000 0.248 92 V C 2.444 178.568 176.094 0.049 0.000 1.053 92 V CA 1.962 64.284 62.300 0.036 0.000 1.027 92 V CB -0.751 31.122 31.823 0.082 0.000 0.646 92 V HN 0.283 nan 8.190 nan 0.000 0.447 93 A N 0.150 123.018 122.820 0.081 0.000 1.902 93 A HA -0.269 4.051 4.320 0.000 0.000 0.217 93 A C 2.225 179.828 177.584 0.032 0.000 1.181 93 A CA 2.313 54.389 52.037 0.066 0.000 0.623 93 A CB -0.493 18.557 19.000 0.083 0.000 0.818 93 A HN 0.509 nan 8.150 nan 0.000 0.443 94 K N 0.058 120.474 120.400 0.026 0.000 2.057 94 K HA -0.129 4.191 4.320 0.000 0.000 0.207 94 K C 1.817 178.413 176.600 -0.006 0.000 1.049 94 K CA 1.764 58.057 56.287 0.010 0.000 0.931 94 K CB -0.172 32.334 32.500 0.010 0.000 0.714 94 K HN 0.406 nan 8.250 nan 0.000 0.440 95 E N 0.166 120.358 120.200 -0.013 0.000 2.047 95 E HA -0.108 4.242 4.350 0.000 0.000 0.191 95 E C 2.127 178.701 176.600 -0.043 0.000 0.987 95 E CA 1.228 57.607 56.400 -0.035 0.000 0.799 95 E CB -0.388 29.282 29.700 -0.049 0.000 0.752 95 E HN 0.149 nan 8.360 nan 0.000 0.449 96 V N 1.525 121.419 119.914 -0.033 0.000 2.324 96 V HA -0.274 3.846 4.120 0.000 0.000 0.250 96 V C 2.380 178.456 176.094 -0.031 0.000 1.060 96 V CA 2.247 64.525 62.300 -0.037 0.000 1.042 96 V CB -0.856 30.959 31.823 -0.013 0.000 0.650 96 V HN 0.299 nan 8.190 nan 0.000 0.450 97 T N -0.587 113.957 114.554 -0.017 0.000 2.737 97 T HA -0.218 4.132 4.350 0.000 0.000 0.265 97 T C 2.039 176.726 174.700 -0.022 0.000 1.038 97 T CA 1.709 63.800 62.100 -0.015 0.000 1.144 97 T CB -0.280 68.585 68.868 -0.005 0.000 0.866 97 T HN 0.402 nan 8.240 nan 0.000 0.434 98 R N 0.680 121.166 120.500 -0.023 0.000 2.091 98 R HA -0.012 4.328 4.340 0.000 0.000 0.238 98 R C 2.218 178.497 176.300 -0.035 0.000 1.136 98 R CA 1.213 57.297 56.100 -0.026 0.000 0.959 98 R CB -0.433 29.851 30.300 -0.026 0.000 0.856 98 R HN 0.367 nan 8.270 nan 0.000 0.437 99 L N -0.392 120.803 121.223 -0.046 0.000 2.376 99 L HA 0.068 4.408 4.340 0.000 0.000 0.219 99 L C 1.437 178.276 176.870 -0.051 0.000 1.133 99 L CA 0.805 55.610 54.840 -0.058 0.000 0.816 99 L CB -0.104 41.903 42.059 -0.087 0.000 0.933 99 L HN 0.632 nan 8.230 nan 0.000 0.449 100 G N 0.379 109.154 108.800 -0.042 0.000 2.155 100 G HA2 -0.278 3.682 3.960 0.000 0.000 0.257 100 G HA3 -0.278 3.682 3.960 0.000 0.000 0.257 100 G C 0.460 175.336 174.900 -0.040 0.000 0.983 100 G CA 0.299 45.377 45.100 -0.036 0.000 0.676 100 G HN 0.291 nan 8.290 nan 0.000 0.528 101 V N -2.119 117.766 119.914 -0.049 0.000 2.872 101 V HA 0.380 4.500 4.120 0.000 0.000 0.307 101 V C 1.338 177.408 176.094 -0.040 0.000 1.072 101 V CA 0.319 62.589 62.300 -0.050 0.000 1.148 101 V CB 1.001 32.782 31.823 -0.071 0.000 0.954 101 V HN 0.157 nan 8.190 nan 0.000 0.490 102 N N 1.589 120.266 118.700 -0.039 0.000 2.424 102 N HA 0.043 4.783 4.740 0.000 0.000 0.178 102 N C 0.536 176.029 175.510 -0.028 0.000 1.060 102 N CA 1.019 54.042 53.050 -0.046 0.000 0.901 102 N CB 0.320 38.762 38.487 -0.075 0.000 0.979 102 N HN 1.019 nan 8.380 nan 0.000 0.451 103 S N -1.233 114.460 115.700 -0.012 0.000 2.596 103 S HA 0.601 5.071 4.470 0.000 0.000 0.270 103 S C -1.058 173.552 174.600 0.017 0.000 1.155 103 S CA -0.835 57.375 58.200 0.017 0.000 0.827 103 S CB 2.613 65.838 63.200 0.042 0.000 1.130 103 S HN -0.138 nan 8.310 nan 0.000 0.467 104 V N 0.162 120.105 119.914 0.049 0.000 2.891 104 V HA 0.822 4.942 4.120 0.000 0.000 0.304 104 V C -0.790 175.382 176.094 0.131 0.000 1.171 104 V CA -0.177 62.151 62.300 0.046 0.000 0.943 104 V CB 1.606 33.439 31.823 0.017 0.000 1.037 104 V HN 1.760 nan 8.190 nan 0.000 0.427 105 A N 7.677 130.580 122.820 0.139 0.000 2.274 105 A HA 0.880 5.200 4.320 0.000 0.000 0.309 105 A C -0.613 177.080 177.584 0.182 0.000 1.226 105 A CA -0.432 51.759 52.037 0.257 0.000 0.853 105 A CB 0.269 19.331 19.000 0.103 0.000 1.146 105 A HN 0.872 nan 8.150 nan 0.000 0.518 106 I N 4.499 125.246 120.570 0.294 0.000 2.533 106 I HA 0.410 4.580 4.170 0.000 0.000 0.290 106 I C -2.444 173.834 176.117 0.268 0.000 1.056 106 I CA -2.137 59.298 61.300 0.224 0.000 1.057 106 I CB 2.958 41.100 38.000 0.237 0.000 1.240 106 I HN 0.482 nan 8.210 nan 0.000 0.423 107 P HA 0.355 nan 4.420 nan 0.000 0.283 107 P C -0.982 176.450 177.300 0.221 0.000 1.278 107 P CA -0.699 62.526 63.100 0.208 0.000 0.834 107 P CB 1.323 33.105 31.700 0.138 0.000 1.150 108 L N 1.531 122.894 121.223 0.234 0.000 2.342 108 L HA 0.228 4.568 4.340 0.000 0.000 0.285 108 L C 0.702 177.713 176.870 0.234 0.000 1.095 108 L CA -0.534 54.471 54.840 0.274 0.000 0.843 108 L CB -0.502 41.724 42.059 0.278 0.000 1.201 108 L HN 0.208 nan 8.230 nan 0.000 0.445 109 L N 3.655 124.992 121.223 0.189 0.000 2.514 109 L HA -0.020 4.320 4.340 0.000 0.000 0.280 109 L C 1.293 178.265 176.870 0.171 0.000 1.223 109 L CA 0.159 55.023 54.840 0.040 0.000 0.864 109 L CB 0.378 42.261 42.059 -0.292 0.000 1.118 109 L HN 0.808 nan 8.230 nan 0.000 0.494 110 S N -0.580 115.231 115.700 0.186 0.000 3.490 110 S HA -0.179 4.291 4.470 0.000 0.000 0.301 110 S C 1.016 175.815 174.600 0.332 0.000 1.233 110 S CA 1.153 59.555 58.200 0.336 0.000 0.914 110 S CB -1.255 62.206 63.200 0.435 0.000 1.047 110 S HN 1.017 nan 8.310 nan 0.000 0.602 111 T N -2.568 112.144 114.554 0.262 0.000 3.022 111 T HA 0.468 4.819 4.350 0.000 0.000 0.250 111 T C 1.307 176.113 174.700 0.177 0.000 1.060 111 T CA 0.674 62.949 62.100 0.292 0.000 1.013 111 T CB 0.485 69.629 68.868 0.461 0.000 0.982 111 T HN 0.557 nan 8.240 nan 0.000 0.508 112 G N 1.972 110.840 108.800 0.114 0.000 3.411 112 G HA2 0.325 4.285 3.960 0.000 0.000 0.186 112 G HA3 0.325 4.285 3.960 0.000 0.000 0.186 112 G C 1.261 176.214 174.900 0.087 0.000 1.766 112 G CA 0.278 45.401 45.100 0.037 0.000 0.971 112 G HN 0.515 nan 8.290 nan 0.000 0.590 113 V N -2.169 117.784 119.914 0.065 0.000 3.078 113 V HA 0.051 4.171 4.120 0.000 0.000 0.265 113 V C 1.790 178.082 176.094 0.331 0.000 1.122 113 V CA 1.015 63.399 62.300 0.140 0.000 1.141 113 V CB -0.985 30.898 31.823 0.101 0.000 0.735 113 V HN 0.406 nan 8.190 nan 0.000 0.498 114 Y N 1.743 122.110 120.300 0.111 0.000 2.466 114 Y HA 0.266 4.816 4.550 0.000 0.000 0.272 114 Y C 2.603 178.657 175.900 0.257 0.000 1.169 114 Y CA -0.159 58.031 58.100 0.151 0.000 1.285 114 Y CB -0.414 38.119 38.460 0.122 0.000 1.078 114 Y HN 0.551 nan 8.280 nan 0.000 0.523 115 S N -1.569 114.345 115.700 0.358 0.000 2.522 115 S HA 0.115 4.585 4.470 0.000 0.000 0.227 115 S C 1.903 176.640 174.600 0.228 0.000 0.986 115 S CA 0.557 58.931 58.200 0.291 0.000 0.929 115 S CB -0.499 62.821 63.200 0.199 0.000 0.769 115 S HN 0.517 nan 8.310 nan 0.000 0.529 116 G N 1.029 109.967 108.800 0.230 0.000 2.198 116 G HA2 0.042 4.002 3.960 0.000 0.000 0.260 116 G HA3 0.042 4.002 3.960 0.000 0.000 0.260 116 G C 1.027 175.991 174.900 0.107 0.000 1.025 116 G CA 0.319 45.521 45.100 0.170 0.000 0.769 116 G HN 1.847 nan 8.290 nan 0.000 0.507 117 G N -1.229 107.632 108.800 0.101 0.000 2.179 117 G HA2 -0.280 3.680 3.960 0.000 0.000 0.257 117 G HA3 -0.280 3.680 3.960 0.000 0.000 0.257 117 G C 0.209 175.146 174.900 0.062 0.000 1.010 117 G CA 1.544 46.688 45.100 0.073 0.000 0.736 117 G HN 1.224 nan 8.290 nan 0.000 0.513 118 K N 0.160 120.595 120.400 0.059 0.000 2.203 118 K HA 0.416 4.736 4.320 0.000 0.000 0.251 118 K C -0.759 175.888 176.600 0.079 0.000 0.944 118 K CA -0.920 55.388 56.287 0.035 0.000 0.829 118 K CB 0.926 33.407 32.500 -0.032 0.000 1.125 118 K HN 0.017 nan 8.250 nan 0.000 0.430 119 D N 3.045 123.503 120.400 0.097 0.000 2.346 119 D HA 0.038 4.678 4.640 0.000 0.000 0.260 119 D C -0.226 176.118 176.300 0.074 0.000 1.252 119 D CA 0.379 54.487 54.000 0.179 0.000 0.895 119 D CB 0.565 41.460 40.800 0.158 0.000 1.097 119 D HN 0.481 nan 8.370 nan 0.000 0.489 120 R N 3.697 124.273 120.500 0.126 0.000 2.613 120 R HA 0.154 4.494 4.340 0.000 0.000 0.361 120 R C 1.649 177.904 176.300 -0.074 0.000 1.072 120 R CA -0.336 55.768 56.100 0.007 0.000 1.089 120 R CB 0.393 30.707 30.300 0.023 0.000 1.343 120 R HN 0.455 nan 8.270 nan 0.000 0.571 121 L N 0.432 121.447 121.223 -0.346 0.000 1.971 121 L HA -0.239 4.101 4.340 0.000 0.000 0.215 121 L C 1.628 178.262 176.870 -0.393 0.000 1.072 121 L CA 1.873 56.283 54.840 -0.716 0.000 0.758 121 L CB -0.221 40.974 42.059 -1.440 0.000 0.889 121 L HN 0.164 nan 8.230 nan 0.000 0.433 122 T N -0.915 113.448 114.554 -0.318 0.000 2.746 122 T HA -0.285 4.066 4.350 0.000 0.000 0.267 122 T C 1.691 176.285 174.700 -0.176 0.000 1.039 122 T CA 1.742 63.703 62.100 -0.231 0.000 1.142 122 T CB -0.207 68.552 68.868 -0.181 0.000 0.866 122 T HN 0.469 nan 8.240 nan 0.000 0.444 123 Q N 0.518 120.246 119.800 -0.119 0.000 2.020 123 Q HA -0.132 4.209 4.340 0.000 0.000 0.202 123 Q C 2.538 178.568 176.000 0.050 0.000 0.982 123 Q CA 1.826 57.606 55.803 -0.037 0.000 0.838 123 Q CB -0.331 28.407 28.738 0.001 0.000 0.899 123 Q HN 0.427 nan 8.270 nan 0.000 0.423 124 S N -0.169 115.569 115.700 0.063 0.000 2.368 124 S HA -0.129 4.341 4.470 0.000 0.000 0.224 124 S C 1.849 176.405 174.600 -0.074 0.000 1.029 124 S CA 1.055 59.355 58.200 0.167 0.000 0.988 124 S CB -0.321 63.008 63.200 0.216 0.000 0.838 124 S HN 0.453 nan 8.310 nan 0.000 0.462 125 L N 2.544 123.621 121.223 -0.244 0.000 2.093 125 L HA 0.009 4.349 4.340 0.000 0.000 0.208 125 L C 1.856 178.343 176.870 -0.638 0.000 1.085 125 L CA 1.771 56.288 54.840 -0.538 0.000 0.755 125 L CB -1.047 40.679 42.059 -0.555 0.000 0.904 125 L HN 0.228 nan 8.230 nan 0.000 0.435 126 N N -0.912 117.567 118.700 -0.368 0.000 2.120 126 N HA -0.190 4.550 4.740 0.000 0.000 0.188 126 N C 1.880 177.214 175.510 -0.293 0.000 1.024 126 N CA 1.454 54.342 53.050 -0.270 0.000 0.852 126 N CB -0.412 37.928 38.487 -0.245 0.000 1.003 126 N HN 0.503 nan 8.380 nan 0.000 0.424 127 H N 0.492 119.426 119.070 -0.227 0.000 2.389 127 H HA -0.002 4.554 4.556 0.000 0.000 0.299 127 H C 2.211 177.175 175.328 -0.607 0.000 1.081 127 H CA 0.491 56.395 56.048 -0.239 0.000 1.345 127 H CB -0.312 29.444 29.762 -0.011 0.000 1.393 127 H HN 0.181 nan 8.280 nan 0.000 0.520 128 L N 0.108 120.748 121.223 -0.972 0.000 1.989 128 L HA -0.218 4.122 4.340 0.000 0.000 0.211 128 L C 2.162 178.852 176.870 -0.300 0.000 1.071 128 L CA 1.318 55.524 54.840 -1.057 0.000 0.749 128 L CB -0.315 41.231 42.059 -0.855 0.000 0.890 128 L HN -0.005 nan 8.230 nan 0.000 0.431 129 F N 0.116 119.905 119.950 -0.269 0.000 2.102 129 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 129 F C 2.691 178.459 175.800 -0.053 0.000 1.105 129 F CA 1.648 59.560 58.000 -0.147 0.000 1.239 129 F CB -1.617 37.248 39.000 -0.224 0.000 0.991 129 F HN 0.074 nan 8.300 nan 0.000 0.474 130 T N 0.046 114.667 114.554 0.113 0.000 2.699 130 T HA -0.223 4.127 4.350 0.000 0.000 0.268 130 T C 2.213 176.970 174.700 0.096 0.000 1.036 130 T CA 1.600 63.748 62.100 0.079 0.000 1.147 130 T CB -0.592 68.303 68.868 0.045 0.000 0.862 130 T HN 0.289 nan 8.240 nan 0.000 0.446 131 A N 0.896 123.772 122.820 0.093 0.000 1.903 131 A HA 0.122 4.442 4.320 0.000 0.000 0.213 131 A C 2.143 179.803 177.584 0.127 0.000 1.185 131 A CA 0.919 53.026 52.037 0.117 0.000 0.628 131 A CB -0.251 18.844 19.000 0.158 0.000 0.830 131 A HN 0.308 nan 8.150 nan 0.000 0.446 132 M N -0.056 119.646 119.600 0.170 0.000 2.514 132 M HA 0.041 4.521 4.480 0.000 0.000 0.258 132 M C 0.791 177.201 176.300 0.184 0.000 1.119 132 M CA 0.568 55.985 55.300 0.195 0.000 1.111 132 M CB -1.141 31.633 32.600 0.290 0.000 1.390 132 M HN 0.257 nan 8.290 nan 0.000 0.475 133 D N 1.020 121.552 120.400 0.219 0.000 2.149 133 D HA -0.106 4.534 4.640 0.000 0.000 0.198 133 D C 1.891 178.228 176.300 0.061 0.000 0.990 133 D CA 1.673 55.768 54.000 0.160 0.000 0.839 133 D CB -0.015 40.854 40.800 0.115 0.000 0.948 133 D HN 0.404 nan 8.370 nan 0.000 0.460 134 S N -0.681 115.052 115.700 0.054 0.000 2.603 134 S HA 0.003 4.473 4.470 0.000 0.000 0.220 134 S C 1.011 175.620 174.600 0.015 0.000 0.967 134 S CA 0.032 58.249 58.200 0.028 0.000 0.920 134 S CB -0.468 62.751 63.200 0.030 0.000 0.773 134 S HN 0.249 nan 8.310 nan 0.000 0.529 135 T N 0.599 115.161 114.554 0.014 0.000 2.899 135 T HA 0.442 4.792 4.350 0.000 0.000 0.284 135 T C 0.140 174.821 174.700 -0.033 0.000 1.004 135 T CA -0.219 61.879 62.100 -0.004 0.000 1.043 135 T CB 1.310 70.180 68.868 0.004 0.000 1.013 135 T HN 0.239 nan 8.240 nan 0.000 0.518 136 D N -0.271 120.114 120.400 -0.026 0.000 2.395 136 D HA 0.282 4.922 4.640 0.000 0.000 0.213 136 D C 0.751 177.041 176.300 -0.018 0.000 1.110 136 D CA -0.468 53.516 54.000 -0.027 0.000 0.835 136 D CB -0.412 40.385 40.800 -0.005 0.000 0.965 136 D HN 0.778 nan 8.370 nan 0.000 0.505 137 A N 0.437 123.239 122.820 -0.030 0.000 2.407 137 A HA 0.269 4.589 4.320 0.000 0.000 0.248 137 A C -0.006 177.557 177.584 -0.035 0.000 1.082 137 A CA -0.370 51.656 52.037 -0.019 0.000 0.785 137 A CB 0.238 19.227 19.000 -0.018 0.000 1.020 137 A HN 0.034 nan 8.150 nan 0.000 0.489 138 D N 1.108 121.515 120.400 0.012 0.000 2.417 138 D HA 0.326 4.966 4.640 0.000 0.000 0.250 138 D C -0.310 175.994 176.300 0.007 0.000 1.166 138 D CA 0.477 54.487 54.000 0.015 0.000 0.881 138 D CB 0.994 41.847 40.800 0.088 0.000 1.164 138 D HN 0.128 nan 8.370 nan 0.000 0.467 139 V N 3.240 123.135 119.914 -0.031 0.000 2.398 139 V HA 0.286 4.406 4.120 0.000 0.000 0.286 139 V C 0.220 176.412 176.094 0.164 0.000 1.026 139 V CA -0.734 61.613 62.300 0.080 0.000 0.868 139 V CB 1.950 33.838 31.823 0.108 0.000 0.982 139 V HN 0.223 nan 8.190 nan 0.000 0.443 140 V N 6.608 126.632 119.914 0.185 0.000 2.378 140 V HA 0.473 4.593 4.120 0.000 0.000 0.288 140 V C -0.102 176.086 176.094 0.156 0.000 1.016 140 V CA -0.421 61.958 62.300 0.132 0.000 0.840 140 V CB 1.552 33.447 31.823 0.121 0.000 0.994 140 V HN 0.669 nan 8.190 nan 0.000 0.431 141 I N 5.148 125.763 120.570 0.074 0.000 2.371 141 I HA 0.363 4.533 4.170 0.000 0.000 0.290 141 I C -0.697 175.401 176.117 -0.031 0.000 1.028 141 I CA -0.269 61.097 61.300 0.111 0.000 1.345 141 I CB 0.712 38.760 38.000 0.079 0.000 1.407 141 I HN 0.483 nan 8.210 nan 0.000 0.501 142 Y N 5.344 125.716 120.300 0.120 0.000 2.360 142 Y HA 0.510 5.061 4.550 0.000 0.000 0.337 142 Y C 0.417 176.390 175.900 0.122 0.000 1.039 142 Y CA -0.479 57.690 58.100 0.114 0.000 1.109 142 Y CB 1.606 40.132 38.460 0.110 0.000 1.201 142 Y HN 0.709 nan 8.280 nan 0.000 0.458 143 C N 1.582 121.011 119.300 0.215 0.000 3.318 143 C HA 0.663 5.123 4.460 0.000 0.000 0.329 143 C C 0.450 175.521 174.990 0.134 0.000 1.449 143 C CA -0.871 58.261 59.018 0.190 0.000 1.397 143 C CB 2.352 30.231 27.740 0.232 0.000 1.810 143 C HN 0.856 nan 8.230 nan 0.000 0.449 144 R N 0.140 120.678 120.500 0.064 0.000 2.342 144 R HA 0.298 4.638 4.340 0.000 0.000 0.204 144 R C 0.050 176.349 176.300 -0.002 0.000 0.882 144 R CA 0.174 56.289 56.100 0.026 0.000 1.041 144 R CB -0.505 29.788 30.300 -0.011 0.000 1.188 144 R HN 0.898 nan 8.270 nan 0.000 0.598 145 D N 2.176 122.552 120.400 -0.040 0.000 2.304 145 D HA -0.005 4.635 4.640 0.000 0.000 0.250 145 D C 0.834 177.177 176.300 0.073 0.000 1.107 145 D CA 0.042 54.014 54.000 -0.047 0.000 0.885 145 D CB 1.768 42.423 40.800 -0.242 0.000 1.192 145 D HN 0.063 nan 8.370 nan 0.000 0.436 146 K N 3.441 123.878 120.400 0.061 0.000 2.103 146 K HA -0.115 4.205 4.320 0.000 0.000 0.204 146 K C 1.075 177.747 176.600 0.119 0.000 1.052 146 K CA 0.799 57.134 56.287 0.081 0.000 0.945 146 K CB 0.147 32.678 32.500 0.052 0.000 0.722 146 K HN 0.260 nan 8.250 nan 0.000 0.443 147 E N 0.610 120.901 120.200 0.150 0.000 2.106 147 E HA -0.149 4.201 4.350 0.000 0.000 0.192 147 E C 1.678 178.431 176.600 0.255 0.000 0.984 147 E CA 0.973 57.480 56.400 0.179 0.000 0.806 147 E CB -0.262 29.553 29.700 0.191 0.000 0.750 147 E HN 0.473 nan 8.360 nan 0.000 0.458 148 W N 1.882 123.186 121.300 0.006 0.000 2.358 148 W HA -0.096 4.564 4.660 -0.000 0.000 0.303 148 W C 2.297 178.816 176.519 -0.001 0.000 1.208 148 W CA 0.977 58.323 57.345 0.003 0.000 1.274 148 W CB -0.695 28.771 29.460 0.009 0.000 1.138 148 W HN 0.228 nan 8.180 nan 0.000 0.515 149 E N 0.599 120.932 120.200 0.222 0.000 2.058 149 E HA -0.267 4.083 4.350 0.000 0.000 0.194 149 E C 1.944 178.584 176.600 0.067 0.000 0.997 149 E CA 1.733 58.202 56.400 0.116 0.000 0.801 149 E CB -0.111 29.641 29.700 0.088 0.000 0.746 149 E HN 0.189 nan 8.360 nan 0.000 0.450 150 K N 0.378 120.817 120.400 0.066 0.000 2.032 150 K HA -0.167 4.153 4.320 0.000 0.000 0.209 150 K C 2.281 178.887 176.600 0.009 0.000 1.048 150 K CA 1.847 58.155 56.287 0.035 0.000 0.927 150 K CB -0.011 32.512 32.500 0.038 0.000 0.712 150 K HN 0.016 nan 8.250 nan 0.000 0.441 151 K N 0.390 120.784 120.400 -0.009 0.000 2.097 151 K HA -0.068 4.252 4.320 0.000 0.000 0.205 151 K C 2.060 178.615 176.600 -0.075 0.000 1.050 151 K CA 1.174 57.420 56.287 -0.068 0.000 0.938 151 K CB -0.055 32.356 32.500 -0.149 0.000 0.718 151 K HN 0.103 nan 8.250 nan 0.000 0.442 152 I N 0.231 120.764 120.570 -0.062 0.000 2.202 152 I HA -0.267 3.903 4.170 0.000 0.000 0.242 152 I C 2.561 178.675 176.117 -0.005 0.000 1.091 152 I CA 0.863 62.130 61.300 -0.056 0.000 1.368 152 I CB -0.303 37.676 38.000 -0.035 0.000 1.058 152 I HN 0.119 nan 8.210 nan 0.000 0.410 153 S N 0.530 116.235 115.700 0.008 0.000 2.359 153 S HA -0.251 4.219 4.470 0.000 0.000 0.224 153 S C 1.937 176.545 174.600 0.013 0.000 1.035 153 S CA 1.847 60.059 58.200 0.019 0.000 1.018 153 S CB -0.232 62.979 63.200 0.019 0.000 0.876 153 S HN 0.423 nan 8.310 nan 0.000 0.448 154 E N 0.625 120.825 120.200 0.000 0.000 2.051 154 E HA -0.106 4.244 4.350 0.000 0.000 0.192 154 E C 2.411 179.008 176.600 -0.006 0.000 0.991 154 E CA 1.096 57.492 56.400 -0.006 0.000 0.799 154 E CB -0.344 29.347 29.700 -0.015 0.000 0.748 154 E HN 0.614 nan 8.360 nan 0.000 0.449 155 A N 1.043 123.864 122.820 0.001 0.000 1.908 155 A HA -0.199 4.122 4.320 0.000 0.000 0.218 155 A C 2.173 179.787 177.584 0.050 0.000 1.181 155 A CA 1.223 53.282 52.037 0.036 0.000 0.627 155 A CB -0.613 18.423 19.000 0.059 0.000 0.818 155 A HN 0.157 nan 8.150 nan 0.000 0.445 156 I N -0.721 119.889 120.570 0.067 0.000 2.202 156 I HA -0.251 3.919 4.170 0.000 0.000 0.242 156 I C 2.629 178.725 176.117 -0.035 0.000 1.091 156 I CA 1.168 62.474 61.300 0.011 0.000 1.368 156 I CB -0.357 37.688 38.000 0.075 0.000 1.058 156 I HN 0.303 nan 8.210 nan 0.000 0.410 157 Q N 0.489 120.283 119.800 -0.010 0.000 2.167 157 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 157 Q C 2.177 178.156 176.000 -0.034 0.000 0.970 157 Q CA 1.557 57.351 55.803 -0.016 0.000 0.855 157 Q CB -0.390 28.345 28.738 -0.006 0.000 0.911 157 Q HN 0.677 nan 8.270 nan 0.000 0.438 158 M N -1.524 118.052 119.600 -0.041 0.000 2.595 158 M HA 0.098 4.578 4.480 0.000 0.000 0.248 158 M C 1.236 177.495 176.300 -0.067 0.000 1.119 158 M CA 0.924 56.197 55.300 -0.045 0.000 1.079 158 M CB 0.095 32.672 32.600 -0.038 0.000 1.472 158 M HN -0.077 nan 8.290 nan 0.000 0.501 159 R N 1.140 121.580 120.500 -0.099 0.000 2.210 159 R HA 0.114 4.454 4.340 0.000 0.000 0.203 159 R C 1.036 177.277 176.300 -0.097 0.000 1.010 159 R CA 1.054 57.075 56.100 -0.132 0.000 1.008 159 R CB -0.223 29.931 30.300 -0.243 0.000 0.923 159 R HN 0.565 nan 8.270 nan 0.000 0.469 160 T N 0.000 114.510 114.554 -0.073 0.000 3.816 160 T HA 0.000 4.350 4.350 0.000 0.000 0.228 160 T CA 0.000 62.068 62.100 -0.053 0.000 1.349 160 T CB 0.000 68.844 68.868 -0.040 0.000 0.612 160 T HN 0.000 nan 8.240 nan 0.000 0.658