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 1l12_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGNWDA YKNL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.826 176.300 -0.791 0.000 1.140 1 M CA 0.000 54.799 55.300 -0.835 0.000 0.988 1 M CB 0.000 31.701 32.600 -1.498 0.000 1.302 2 N N 2.168 120.520 118.700 -0.581 0.000 2.902 2 N HA 0.505 5.244 4.740 -0.002 0.000 0.268 2 N C -0.010 175.368 175.510 -0.220 0.000 1.450 2 N CA -0.867 52.035 53.050 -0.245 0.000 0.819 2 N CB 0.475 38.940 38.487 -0.036 0.000 1.540 2 N HN 0.620 nan 8.380 nan 0.000 0.545 3 I N -0.368 120.155 120.570 -0.078 0.000 2.194 3 I HA -0.101 4.068 4.170 -0.002 0.000 0.246 3 I C 1.185 177.117 176.117 -0.307 0.000 1.093 3 I CA 1.516 62.695 61.300 -0.202 0.000 1.355 3 I CB -0.493 37.336 38.000 -0.285 0.000 1.046 3 I HN 0.611 nan 8.210 nan 0.000 0.413 4 F N 0.746 120.592 119.950 -0.172 0.000 2.146 4 F HA -0.151 4.375 4.527 -0.001 0.000 0.298 4 F C 2.487 178.309 175.800 0.038 0.000 1.096 4 F CA 1.684 59.609 58.000 -0.126 0.000 1.275 4 F CB -0.664 38.239 39.000 -0.163 0.000 1.008 4 F HN 0.110 nan 8.300 nan 0.000 0.480 5 E N -0.145 120.109 120.200 0.091 0.000 2.106 5 E HA -0.234 4.115 4.350 -0.002 0.000 0.192 5 E C 2.205 178.750 176.600 -0.091 0.000 0.984 5 E CA 1.147 57.539 56.400 -0.013 0.000 0.806 5 E CB -0.255 29.361 29.700 -0.140 0.000 0.750 5 E HN 0.412 nan 8.360 nan 0.000 0.458 6 M N 0.694 120.154 119.600 -0.233 0.000 2.067 6 M HA -0.185 4.294 4.480 -0.002 0.000 0.260 6 M C 2.096 178.324 176.300 -0.119 0.000 1.069 6 M CA 1.542 56.632 55.300 -0.351 0.000 1.117 6 M CB -0.003 32.354 32.600 -0.406 0.000 1.334 6 M HN 0.125 nan 8.290 nan 0.000 0.407 7 L N -0.157 121.025 121.223 -0.068 0.000 2.201 7 L HA -0.174 4.165 4.340 -0.002 0.000 0.212 7 L C 2.567 179.435 176.870 -0.003 0.000 1.105 7 L CA 1.241 56.054 54.840 -0.046 0.000 0.775 7 L CB -0.536 41.424 42.059 -0.166 0.000 0.913 7 L HN 0.406 nan 8.230 nan 0.000 0.440 8 R N 0.416 120.955 120.500 0.064 0.000 2.193 8 R HA -0.060 4.279 4.340 -0.002 0.000 0.213 8 R C 1.970 178.267 176.300 -0.005 0.000 1.055 8 R CA 1.044 57.123 56.100 -0.036 0.000 0.995 8 R CB -0.294 30.007 30.300 0.001 0.000 0.893 8 R HN 0.254 nan 8.270 nan 0.000 0.459 9 I N 1.023 121.625 120.570 0.053 0.000 2.202 9 I HA -0.206 3.963 4.170 -0.002 0.000 0.242 9 I C 1.376 177.555 176.117 0.104 0.000 1.091 9 I CA 1.374 62.734 61.300 0.099 0.000 1.368 9 I CB -0.193 37.930 38.000 0.205 0.000 1.058 9 I HN 0.196 nan 8.210 nan 0.000 0.410 10 D N 0.242 120.727 120.400 0.142 0.000 2.183 10 D HA -0.117 4.522 4.640 -0.002 0.000 0.203 10 D C 2.096 178.454 176.300 0.098 0.000 0.969 10 D CA 1.010 55.094 54.000 0.140 0.000 0.842 10 D CB 0.011 40.929 40.800 0.197 0.000 0.957 10 D HN 0.317 nan 8.370 nan 0.000 0.484 11 E N -0.152 120.084 120.200 0.060 0.000 2.290 11 E HA 0.229 4.578 4.350 -0.002 0.000 0.197 11 E C 1.346 177.959 176.600 0.022 0.000 0.948 11 E CA 0.579 57.025 56.400 0.077 0.000 0.895 11 E CB 0.689 30.433 29.700 0.073 0.000 0.865 11 E HN 0.182 nan 8.360 nan 0.000 0.486 12 G N 1.443 110.223 108.800 -0.034 0.000 2.760 12 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.246 12 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.246 12 G C -1.062 173.780 174.900 -0.096 0.000 1.359 12 G CA -0.158 44.901 45.100 -0.069 0.000 0.861 12 G HN 0.167 nan 8.290 nan 0.000 0.541 13 L N 0.125 121.287 121.223 -0.102 0.000 2.439 13 L HA 0.878 5.217 4.340 -0.002 0.000 0.270 13 L C -0.201 176.616 176.870 -0.089 0.000 0.972 13 L CA -0.750 54.040 54.840 -0.083 0.000 0.836 13 L CB 1.675 43.693 42.059 -0.069 0.000 1.255 13 L HN 0.789 nan 8.230 nan 0.000 0.404 14 R N 5.938 126.406 120.500 -0.052 0.000 2.538 14 R HA 0.439 4.778 4.340 -0.002 0.000 0.292 14 R C -0.197 176.147 176.300 0.074 0.000 1.008 14 R CA -0.619 55.451 56.100 -0.049 0.000 0.896 14 R CB 1.877 32.026 30.300 -0.252 0.000 1.187 14 R HN 0.755 nan 8.270 nan 0.000 0.440 15 L N 1.091 122.344 121.223 0.051 0.000 2.592 15 L HA 0.182 4.521 4.340 -0.002 0.000 0.227 15 L C 0.421 177.338 176.870 0.078 0.000 1.127 15 L CA 0.469 55.345 54.840 0.060 0.000 0.884 15 L CB -0.033 42.044 42.059 0.030 0.000 1.065 15 L HN 0.299 nan 8.230 nan 0.000 0.457 16 K N 0.587 121.053 120.400 0.110 0.000 2.316 16 K HA 0.453 4.772 4.320 -0.002 0.000 0.251 16 K C -0.351 176.367 176.600 0.196 0.000 0.934 16 K CA -0.575 55.782 56.287 0.116 0.000 0.802 16 K CB 1.576 34.128 32.500 0.087 0.000 1.171 16 K HN -0.138 nan 8.250 nan 0.000 0.426 17 I N 5.238 125.891 120.570 0.138 0.000 2.845 17 I HA -0.031 4.138 4.170 -0.002 0.000 0.296 17 I C -0.132 176.135 176.117 0.251 0.000 1.216 17 I CA 0.557 61.940 61.300 0.139 0.000 1.438 17 I CB -0.110 37.904 38.000 0.023 0.000 1.342 17 I HN 0.638 nan 8.210 nan 0.000 0.577 18 Y N 4.230 124.631 120.300 0.168 0.000 2.644 18 Y HA 0.650 5.199 4.550 -0.002 0.000 0.338 18 Y C -1.202 174.810 175.900 0.188 0.000 1.119 18 Y CA -1.572 56.624 58.100 0.160 0.000 1.060 18 Y CB 0.958 39.474 38.460 0.093 0.000 1.294 18 Y HN 0.273 nan 8.280 nan 0.000 0.472 19 K N 1.647 122.149 120.400 0.169 0.000 2.156 19 K HA 0.232 4.551 4.320 -0.002 0.000 0.271 19 K C -1.122 175.526 176.600 0.080 0.000 0.995 19 K CA -0.797 55.477 56.287 -0.023 0.000 0.890 19 K CB 1.163 33.599 32.500 -0.106 0.000 1.073 19 K HN 0.670 nan 8.250 nan 0.000 0.454 20 D N 0.594 120.974 120.400 -0.033 0.000 2.307 20 D HA -0.081 4.558 4.640 -0.002 0.000 0.234 20 D C 0.987 177.299 176.300 0.020 0.000 1.308 20 D CA 0.800 54.819 54.000 0.032 0.000 0.886 20 D CB 0.563 41.339 40.800 -0.040 0.000 1.202 20 D HN 0.419 nan 8.370 nan 0.000 0.479 21 T N 0.035 114.612 114.554 0.040 0.000 2.962 21 T HA -0.118 4.230 4.350 -0.002 0.000 0.270 21 T C 1.337 175.991 174.700 -0.076 0.000 1.088 21 T CA 0.969 63.071 62.100 0.005 0.000 1.127 21 T CB -0.083 68.805 68.868 0.032 0.000 0.883 21 T HN 0.355 nan 8.240 nan 0.000 0.493 22 E N -0.264 119.847 120.200 -0.149 0.000 2.478 22 E HA 0.212 4.560 4.350 -0.002 0.000 0.194 22 E C 1.455 177.687 176.600 -0.614 0.000 1.045 22 E CA 0.176 56.362 56.400 -0.357 0.000 0.868 22 E CB 0.134 29.644 29.700 -0.317 0.000 0.885 22 E HN 0.508 nan 8.360 nan 0.000 0.505 23 G N 0.478 109.019 108.800 -0.432 0.000 2.157 23 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.239 23 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.239 23 G C -0.215 174.417 174.900 -0.447 0.000 0.982 23 G CA -0.058 44.800 45.100 -0.403 0.000 0.650 23 G HN 0.272 nan 8.290 nan 0.000 0.527 24 Y N -0.559 119.631 120.300 -0.183 0.000 2.320 24 Y HA 0.576 5.125 4.550 -0.002 0.000 0.324 24 Y C 0.982 176.739 175.900 -0.239 0.000 1.190 24 Y CA -1.324 56.644 58.100 -0.221 0.000 1.215 24 Y CB 0.760 39.150 38.460 -0.116 0.000 1.221 24 Y HN 0.153 nan 8.280 nan 0.000 0.486 25 Y N 1.721 122.075 120.300 0.090 0.000 2.569 25 Y HA 0.154 4.703 4.550 -0.002 0.000 0.332 25 Y C 0.376 176.192 175.900 -0.139 0.000 1.120 25 Y CA 0.221 58.292 58.100 -0.048 0.000 1.416 25 Y CB 0.426 38.878 38.460 -0.012 0.000 1.210 25 Y HN 0.549 nan 8.280 nan 0.000 0.528 26 T N 4.870 119.326 114.554 -0.163 0.000 2.864 26 T HA 0.659 5.008 4.350 -0.002 0.000 0.299 26 T C -1.220 173.275 174.700 -0.342 0.000 1.166 26 T CA -0.738 61.154 62.100 -0.346 0.000 1.007 26 T CB 2.168 70.634 68.868 -0.671 0.000 1.219 26 T HN 0.531 nan 8.240 nan 0.000 0.506 27 I N -0.379 120.170 120.570 -0.035 0.000 3.093 27 I HA 0.584 4.752 4.170 -0.002 0.000 0.308 27 I C 0.529 176.824 176.117 0.297 0.000 1.303 27 I CA 0.260 61.674 61.300 0.190 0.000 0.975 27 I CB 1.658 39.741 38.000 0.138 0.000 1.286 27 I HN 0.928 nan 8.210 nan 0.000 0.459 28 G N 4.490 113.460 108.800 0.283 0.000 2.531 28 G HA2 -0.275 3.683 3.960 -0.002 0.000 0.274 28 G HA3 -0.275 3.683 3.960 -0.002 0.000 0.274 28 G C -0.174 174.815 174.900 0.148 0.000 1.159 28 G CA 0.245 45.447 45.100 0.171 0.000 0.969 28 G HN 0.710 nan 8.290 nan 0.000 0.554 29 I N 2.805 123.409 120.570 0.057 0.000 2.234 29 I HA 0.470 4.639 4.170 -0.002 0.000 0.287 29 I C 1.466 177.695 176.117 0.186 0.000 1.131 29 I CA 0.993 62.242 61.300 -0.084 0.000 1.335 29 I CB 0.174 37.755 38.000 -0.698 0.000 1.511 29 I HN 1.826 nan 8.210 nan 0.000 0.588 30 G N 2.640 111.624 108.800 0.306 0.000 2.198 30 G HA2 -0.358 3.601 3.960 -0.002 0.000 0.260 30 G HA3 -0.358 3.601 3.960 -0.002 0.000 0.260 30 G C 0.239 175.280 174.900 0.235 0.000 1.025 30 G CA 0.018 45.334 45.100 0.359 0.000 0.769 30 G HN 0.732 nan 8.290 nan 0.000 0.507 31 H N -0.253 118.903 119.070 0.143 0.000 3.067 31 H HA 0.489 5.044 4.556 -0.002 0.000 0.265 31 H C 0.821 176.142 175.328 -0.011 0.000 1.234 31 H CA -0.758 55.320 56.048 0.049 0.000 1.452 31 H CB 0.148 29.961 29.762 0.084 0.000 1.527 31 H HN 0.373 nan 8.280 nan 0.000 0.486 32 L N 5.431 126.427 121.223 -0.377 0.000 2.513 32 L HA 0.005 4.344 4.340 -0.002 0.000 0.272 32 L C -0.096 176.613 176.870 -0.267 0.000 1.187 32 L CA 0.574 55.258 54.840 -0.260 0.000 0.895 32 L CB 0.244 42.154 42.059 -0.249 0.000 1.147 32 L HN 0.832 nan 8.230 nan 0.000 0.483 33 L N 3.041 124.219 121.223 -0.075 0.000 2.200 33 L HA 0.240 4.579 4.340 -0.002 0.000 0.200 33 L C 0.901 177.755 176.870 -0.026 0.000 1.072 33 L CA 0.732 55.571 54.840 -0.001 0.000 0.787 33 L CB -0.103 41.993 42.059 0.063 0.000 0.957 33 L HN 0.777 nan 8.230 nan 0.000 0.459 34 T N -1.817 112.731 114.554 -0.009 0.000 2.853 34 T HA 0.249 4.598 4.350 -0.002 0.000 0.311 34 T C -0.254 174.384 174.700 -0.102 0.000 1.307 34 T CA -0.637 61.442 62.100 -0.035 0.000 1.019 34 T CB 1.741 70.629 68.868 0.033 0.000 1.264 34 T HN -0.031 nan 8.240 nan 0.000 0.497 35 K N 1.095 121.360 120.400 -0.226 0.000 2.374 35 K HA 0.197 4.515 4.320 -0.002 0.000 0.196 35 K C 0.800 177.364 176.600 -0.060 0.000 1.023 35 K CA -0.113 55.896 56.287 -0.463 0.000 1.103 35 K CB 0.453 32.551 32.500 -0.670 0.000 0.848 35 K HN 0.462 nan 8.250 nan 0.000 0.528 36 S N 1.897 117.613 115.700 0.028 0.000 2.564 36 S HA 0.111 4.580 4.470 -0.002 0.000 0.278 36 S C -1.767 172.947 174.600 0.190 0.000 1.333 36 S CA -1.355 56.902 58.200 0.095 0.000 1.048 36 S CB 0.788 64.032 63.200 0.074 0.000 0.900 36 S HN -0.047 nan 8.310 nan 0.000 0.505 37 P HA 0.076 nan 4.420 nan 0.000 0.233 37 P C -0.308 177.175 177.300 0.306 0.000 1.167 37 P CA 0.275 63.481 63.100 0.176 0.000 0.770 37 P CB -0.178 31.580 31.700 0.097 0.000 0.837 38 S N 0.486 116.330 115.700 0.240 0.000 2.475 38 S HA 0.217 4.686 4.470 -0.002 0.000 0.281 38 S C 1.104 175.732 174.600 0.046 0.000 1.198 38 S CA -0.729 57.567 58.200 0.160 0.000 1.063 38 S CB 1.082 64.319 63.200 0.061 0.000 0.972 38 S HN -0.054 nan 8.310 nan 0.000 0.486 39 L N 2.160 123.322 121.223 -0.101 0.000 2.191 39 L HA -0.150 4.189 4.340 -0.002 0.000 0.212 39 L C 1.455 178.160 176.870 -0.275 0.000 1.103 39 L CA 1.247 55.790 54.840 -0.495 0.000 0.769 39 L CB -0.391 41.525 42.059 -0.239 0.000 0.908 39 L HN 0.688 nan 8.230 nan 0.000 0.438 40 N N 0.092 118.720 118.700 -0.119 0.000 2.250 40 N HA -0.075 4.664 4.740 -0.002 0.000 0.181 40 N C 1.840 177.307 175.510 -0.071 0.000 1.017 40 N CA 1.259 54.260 53.050 -0.082 0.000 0.866 40 N CB -0.020 38.444 38.487 -0.039 0.000 0.985 40 N HN 0.325 nan 8.380 nan 0.000 0.429 41 A N 1.207 123.999 122.820 -0.047 0.000 1.933 41 A HA -0.015 4.304 4.320 -0.002 0.000 0.218 41 A C 2.356 179.912 177.584 -0.046 0.000 1.175 41 A CA 1.856 53.878 52.037 -0.025 0.000 0.628 41 A CB -0.632 18.375 19.000 0.011 0.000 0.814 41 A HN 0.315 nan 8.150 nan 0.000 0.444 42 A N -0.441 122.314 122.820 -0.109 0.000 1.898 42 A HA -0.121 4.198 4.320 -0.002 0.000 0.216 42 A C 2.079 179.595 177.584 -0.114 0.000 1.181 42 A CA 2.045 54.000 52.037 -0.137 0.000 0.620 42 A CB -0.383 18.393 19.000 -0.374 0.000 0.819 42 A HN 0.430 nan 8.150 nan 0.000 0.442 43 K N -0.136 120.182 120.400 -0.136 0.000 2.147 43 K HA -0.090 4.229 4.320 -0.002 0.000 0.205 43 K C 2.377 178.949 176.600 -0.047 0.000 1.049 43 K CA 1.367 57.602 56.287 -0.087 0.000 0.936 43 K CB -0.192 32.257 32.500 -0.085 0.000 0.722 43 K HN 0.501 nan 8.250 nan 0.000 0.446 44 S N 0.258 115.933 115.700 -0.042 0.000 2.387 44 S HA -0.087 4.382 4.470 -0.002 0.000 0.226 44 S C 1.655 176.248 174.600 -0.012 0.000 1.026 44 S CA 0.807 58.993 58.200 -0.024 0.000 0.972 44 S CB -0.132 63.056 63.200 -0.021 0.000 0.814 44 S HN 0.195 nan 8.310 nan 0.000 0.477 45 E N 1.065 121.259 120.200 -0.010 0.000 2.077 45 E HA -0.099 4.250 4.350 -0.002 0.000 0.193 45 E C 2.080 178.691 176.600 0.018 0.000 0.989 45 E CA 0.940 57.345 56.400 0.009 0.000 0.800 45 E CB -0.651 29.059 29.700 0.016 0.000 0.746 45 E HN 0.491 nan 8.360 nan 0.000 0.452 46 L N 2.052 123.280 121.223 0.009 0.000 1.989 46 L HA -0.202 4.137 4.340 -0.002 0.000 0.211 46 L C 1.547 178.416 176.870 -0.002 0.000 1.071 46 L CA 2.032 56.877 54.840 0.009 0.000 0.749 46 L CB -0.589 41.469 42.059 -0.002 0.000 0.890 46 L HN -0.080 nan 8.230 nan 0.000 0.431 47 D N -0.542 119.853 120.400 -0.007 0.000 2.178 47 D HA -0.212 4.427 4.640 -0.002 0.000 0.201 47 D C 2.152 178.449 176.300 -0.005 0.000 0.980 47 D CA 1.303 55.299 54.000 -0.008 0.000 0.842 47 D CB -0.104 40.691 40.800 -0.010 0.000 0.948 47 D HN 0.428 nan 8.370 nan 0.000 0.472 48 K N 0.560 120.959 120.400 -0.001 0.000 2.057 48 K HA -0.073 4.246 4.320 -0.002 0.000 0.207 48 K C 1.956 178.558 176.600 0.003 0.000 1.049 48 K CA 1.269 57.557 56.287 0.002 0.000 0.931 48 K CB -0.023 32.480 32.500 0.005 0.000 0.714 48 K HN 0.034 nan 8.250 nan 0.000 0.440 49 A N 0.941 123.763 122.820 0.004 0.000 1.930 49 A HA -0.080 4.239 4.320 -0.002 0.000 0.217 49 A C 1.922 179.488 177.584 -0.030 0.000 1.175 49 A CA 1.126 53.157 52.037 -0.010 0.000 0.627 49 A CB -0.249 18.743 19.000 -0.013 0.000 0.815 49 A HN 0.302 nan 8.150 nan 0.000 0.443 50 I N -1.707 118.848 120.570 -0.025 0.000 2.867 50 I HA 0.141 4.310 4.170 -0.002 0.000 0.265 50 I C 1.732 177.842 176.117 -0.012 0.000 1.162 50 I CA 1.315 62.602 61.300 -0.022 0.000 1.471 50 I CB -1.323 36.666 38.000 -0.019 0.000 1.123 50 I HN 0.514 nan 8.210 nan 0.000 0.440 51 G N 2.947 111.742 108.800 -0.008 0.000 2.171 51 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.238 51 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.238 51 G C 0.330 175.227 174.900 -0.005 0.000 1.039 51 G CA 0.468 45.565 45.100 -0.005 0.000 0.759 51 G HN 0.603 nan 8.290 nan 0.000 0.501 52 R N -2.191 118.306 120.500 -0.005 0.000 2.747 52 R HA 0.549 4.888 4.340 -0.002 0.000 0.272 52 R C -1.217 175.079 176.300 -0.005 0.000 1.032 52 R CA -1.053 55.044 56.100 -0.005 0.000 0.896 52 R CB 0.275 30.573 30.300 -0.004 0.000 1.253 52 R HN 0.006 nan 8.270 nan 0.000 0.461 53 N N -0.134 118.563 118.700 -0.005 0.000 2.415 53 N HA 0.236 4.975 4.740 -0.002 0.000 0.246 53 N C -0.303 175.204 175.510 -0.005 0.000 1.078 53 N CA -0.319 52.728 53.050 -0.006 0.000 0.942 53 N CB 0.874 39.358 38.487 -0.005 0.000 1.140 53 N HN 0.525 nan 8.380 nan 0.000 0.501 54 C N 1.385 120.681 119.300 -0.007 0.000 2.611 54 C HA 0.253 4.712 4.460 -0.002 0.000 0.282 54 C C 1.104 176.091 174.990 -0.004 0.000 1.321 54 C CA -0.319 58.697 59.018 -0.004 0.000 1.747 54 C CB -1.330 26.409 27.740 -0.003 0.000 2.124 54 C HN 0.954 nan 8.230 nan 0.000 0.531 55 N N 0.039 118.733 118.700 -0.009 0.000 2.754 55 N HA -0.131 4.608 4.740 -0.002 0.000 0.248 55 N C 0.708 176.212 175.510 -0.011 0.000 1.093 55 N CA 1.417 54.460 53.050 -0.011 0.000 0.699 55 N CB -1.335 37.148 38.487 -0.006 0.000 1.016 55 N HN 0.924 nan 8.380 nan 0.000 0.552 56 G N -2.482 106.310 108.800 -0.015 0.000 2.162 56 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.260 56 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.260 56 G C 0.093 175.001 174.900 0.013 0.000 0.976 56 G CA 0.747 45.840 45.100 -0.011 0.000 0.655 56 G HN 1.385 nan 8.290 nan 0.000 0.533 57 V N 1.400 121.322 119.914 0.013 0.000 2.709 57 V HA 0.834 4.953 4.120 -0.002 0.000 0.308 57 V C 0.018 176.124 176.094 0.020 0.000 1.062 57 V CA -0.500 61.814 62.300 0.023 0.000 0.901 57 V CB 1.817 33.651 31.823 0.020 0.000 1.003 57 V HN 0.926 nan 8.190 nan 0.000 0.425 58 I N 2.949 123.535 120.570 0.027 0.000 3.067 58 I HA 0.846 5.015 4.170 -0.002 0.000 0.312 58 I C 0.170 176.299 176.117 0.020 0.000 1.073 58 I CA -0.531 60.781 61.300 0.021 0.000 1.016 58 I CB 2.383 40.395 38.000 0.021 0.000 1.227 58 I HN 0.701 nan 8.210 nan 0.000 0.456 59 T N -0.753 113.810 114.554 0.015 0.000 2.881 59 T HA 0.301 4.649 4.350 -0.002 0.000 0.278 59 T C 0.784 175.495 174.700 0.017 0.000 0.982 59 T CA -0.470 61.639 62.100 0.013 0.000 0.989 59 T CB 1.750 70.623 68.868 0.009 0.000 1.058 59 T HN 0.885 nan 8.240 nan 0.000 0.529 60 K N 0.180 120.589 120.400 0.014 0.000 2.032 60 K HA -0.200 4.119 4.320 -0.002 0.000 0.209 60 K C 1.937 178.552 176.600 0.025 0.000 1.048 60 K CA 1.825 58.121 56.287 0.017 0.000 0.927 60 K CB -0.354 32.153 32.500 0.010 0.000 0.712 60 K HN 0.707 nan 8.250 nan 0.000 0.441 61 D N 0.504 120.915 120.400 0.019 0.000 2.126 61 D HA -0.212 4.427 4.640 -0.002 0.000 0.190 61 D C 1.692 178.007 176.300 0.026 0.000 1.001 61 D CA 1.634 55.645 54.000 0.019 0.000 0.841 61 D CB 0.091 40.897 40.800 0.010 0.000 0.949 61 D HN 0.379 nan 8.370 nan 0.000 0.446 62 E N 0.102 120.314 120.200 0.020 0.000 2.106 62 E HA -0.098 4.251 4.350 -0.002 0.000 0.192 62 E C 2.088 178.705 176.600 0.029 0.000 0.984 62 E CA 0.685 57.095 56.400 0.017 0.000 0.806 62 E CB -0.007 29.697 29.700 0.007 0.000 0.750 62 E HN 0.215 nan 8.360 nan 0.000 0.458 63 A N 1.481 124.326 122.820 0.040 0.000 1.902 63 A HA -0.234 4.085 4.320 -0.002 0.000 0.217 63 A C 1.876 179.530 177.584 0.116 0.000 1.181 63 A CA 1.439 53.512 52.037 0.060 0.000 0.623 63 A CB -0.350 18.677 19.000 0.045 0.000 0.818 63 A HN 0.162 nan 8.150 nan 0.000 0.443 64 E N -0.539 119.733 120.200 0.119 0.000 2.208 64 E HA -0.145 4.204 4.350 -0.002 0.000 0.193 64 E C 2.005 178.725 176.600 0.201 0.000 0.988 64 E CA 1.002 57.524 56.400 0.204 0.000 0.828 64 E CB -0.091 29.689 29.700 0.134 0.000 0.763 64 E HN 0.673 nan 8.360 nan 0.000 0.478 65 K N 1.350 121.819 120.400 0.115 0.000 2.057 65 K HA -0.122 4.197 4.320 -0.002 0.000 0.206 65 K C 2.118 178.784 176.600 0.109 0.000 1.050 65 K CA 0.799 57.137 56.287 0.086 0.000 0.935 65 K CB -0.004 32.520 32.500 0.040 0.000 0.715 65 K HN 0.083 nan 8.250 nan 0.000 0.439 66 L N 0.244 121.521 121.223 0.090 0.000 2.046 66 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 66 L C 2.451 179.493 176.870 0.286 0.000 1.077 66 L CA 1.401 56.278 54.840 0.063 0.000 0.747 66 L CB -0.485 41.495 42.059 -0.133 0.000 0.896 66 L HN 0.251 nan 8.230 nan 0.000 0.432 67 F N 1.058 121.113 119.950 0.175 0.000 2.102 67 F HA -0.262 4.264 4.527 -0.002 0.000 0.298 67 F C 2.258 178.256 175.800 0.331 0.000 1.105 67 F CA 1.633 59.807 58.000 0.290 0.000 1.239 67 F CB -0.068 39.091 39.000 0.265 0.000 0.991 67 F HN 0.156 nan 8.300 nan 0.000 0.474 68 N N -0.079 118.811 118.700 0.318 0.000 2.104 68 N HA -0.262 4.477 4.740 -0.002 0.000 0.190 68 N C 1.642 177.256 175.510 0.173 0.000 1.024 68 N CA 1.680 54.858 53.050 0.215 0.000 0.853 68 N CB -0.210 38.339 38.487 0.103 0.000 1.008 68 N HN 0.467 nan 8.380 nan 0.000 0.424 69 Q N 0.457 120.354 119.800 0.162 0.000 2.084 69 Q HA -0.151 4.188 4.340 -0.002 0.000 0.202 69 Q C 1.162 177.250 176.000 0.147 0.000 0.978 69 Q CA 1.168 57.047 55.803 0.127 0.000 0.844 69 Q CB 0.026 28.826 28.738 0.103 0.000 0.898 69 Q HN 0.399 nan 8.270 nan 0.000 0.426 70 D N 0.031 120.572 120.400 0.235 0.000 2.117 70 D HA -0.122 4.517 4.640 -0.002 0.000 0.197 70 D C 2.019 178.461 176.300 0.236 0.000 0.987 70 D CA 0.949 55.097 54.000 0.247 0.000 0.829 70 D CB -0.206 40.803 40.800 0.350 0.000 0.961 70 D HN 0.055 nan 8.370 nan 0.000 0.460 71 V N 1.048 121.076 119.914 0.189 0.000 2.295 71 V HA -0.250 3.869 4.120 -0.002 0.000 0.246 71 V C 2.157 178.243 176.094 -0.014 0.000 1.049 71 V CA 1.936 64.221 62.300 -0.024 0.000 1.024 71 V CB -0.549 30.961 31.823 -0.521 0.000 0.648 71 V HN 0.092 nan 8.190 nan 0.000 0.447 72 D N 0.215 120.631 120.400 0.027 0.000 2.116 72 D HA -0.197 4.442 4.640 -0.002 0.000 0.193 72 D C 2.083 178.389 176.300 0.010 0.000 0.998 72 D CA 1.698 55.714 54.000 0.026 0.000 0.836 72 D CB -0.168 40.663 40.800 0.051 0.000 0.951 72 D HN 0.394 nan 8.370 nan 0.000 0.449 73 A N 0.175 123.011 122.820 0.027 0.000 1.930 73 A HA 0.095 4.414 4.320 -0.002 0.000 0.217 73 A C 2.322 179.899 177.584 -0.012 0.000 1.175 73 A CA 1.920 53.961 52.037 0.007 0.000 0.627 73 A CB -0.935 18.073 19.000 0.014 0.000 0.815 73 A HN 0.324 nan 8.150 nan 0.000 0.443 74 A N -0.392 122.434 122.820 0.010 0.000 1.877 74 A HA -0.033 4.286 4.320 -0.002 0.000 0.216 74 A C 2.231 179.782 177.584 -0.054 0.000 1.186 74 A CA 1.854 53.893 52.037 0.003 0.000 0.620 74 A CB -1.050 18.003 19.000 0.089 0.000 0.822 74 A HN 0.387 nan 8.150 nan 0.000 0.443 75 V N -0.017 119.854 119.914 -0.072 0.000 2.287 75 V HA -0.298 3.821 4.120 -0.002 0.000 0.248 75 V C 2.664 178.650 176.094 -0.180 0.000 1.053 75 V CA 2.395 64.603 62.300 -0.152 0.000 1.027 75 V CB -0.827 30.931 31.823 -0.109 0.000 0.646 75 V HN 0.527 nan 8.190 nan 0.000 0.447 76 R N -0.115 120.324 120.500 -0.102 0.000 2.096 76 R HA -0.098 4.241 4.340 -0.002 0.000 0.235 76 R C 2.431 178.679 176.300 -0.085 0.000 1.127 76 R CA 1.368 57.418 56.100 -0.083 0.000 0.968 76 R CB -0.720 29.553 30.300 -0.045 0.000 0.861 76 R HN 0.615 nan 8.270 nan 0.000 0.440 77 G N 1.001 109.753 108.800 -0.079 0.000 2.402 77 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.216 77 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.216 77 G C 1.432 176.277 174.900 -0.091 0.000 1.162 77 G CA 0.407 45.465 45.100 -0.071 0.000 0.777 77 G HN 0.140 nan 8.290 nan 0.000 0.539 78 I N 0.604 121.094 120.570 -0.133 0.000 2.151 78 I HA -0.219 3.950 4.170 -0.002 0.000 0.243 78 I C 2.647 178.661 176.117 -0.172 0.000 1.080 78 I CA 1.038 62.235 61.300 -0.172 0.000 1.339 78 I CB -0.187 37.619 38.000 -0.323 0.000 1.039 78 I HN 0.126 nan 8.210 nan 0.000 0.409 79 L N -0.252 120.848 121.223 -0.205 0.000 2.275 79 L HA -0.140 4.199 4.340 -0.002 0.000 0.215 79 L C 2.406 179.231 176.870 -0.076 0.000 1.119 79 L CA 1.034 55.786 54.840 -0.147 0.000 0.790 79 L CB -0.478 41.495 42.059 -0.142 0.000 0.919 79 L HN 0.187 nan 8.230 nan 0.000 0.443 80 R N -0.749 119.711 120.500 -0.067 0.000 2.280 80 R HA 0.073 4.412 4.340 -0.002 0.000 0.195 80 R C 0.652 176.932 176.300 -0.032 0.000 0.935 80 R CA -0.134 55.941 56.100 -0.042 0.000 1.033 80 R CB 0.140 30.417 30.300 -0.038 0.000 0.964 80 R HN 0.215 nan 8.270 nan 0.000 0.489 81 N N 0.558 119.235 118.700 -0.038 0.000 2.434 81 N HA 0.094 4.833 4.740 -0.002 0.000 0.272 81 N C 0.361 175.864 175.510 -0.012 0.000 1.040 81 N CA 0.068 53.103 53.050 -0.025 0.000 0.956 81 N CB 1.781 40.250 38.487 -0.030 0.000 1.108 81 N HN 0.027 nan 8.380 nan 0.000 0.481 82 A N 4.236 127.052 122.820 -0.006 0.000 2.019 82 A HA -0.114 4.205 4.320 -0.002 0.000 0.219 82 A C 1.904 179.492 177.584 0.007 0.000 1.164 82 A CA 1.405 53.443 52.037 0.001 0.000 0.644 82 A CB 0.018 19.018 19.000 0.001 0.000 0.805 82 A HN 0.710 nan 8.150 nan 0.000 0.449 83 K N -0.750 119.654 120.400 0.006 0.000 2.211 83 K HA 0.270 4.589 4.320 -0.002 0.000 0.201 83 K C 1.628 178.239 176.600 0.019 0.000 1.052 83 K CA 0.550 56.844 56.287 0.012 0.000 0.973 83 K CB -0.077 32.430 32.500 0.012 0.000 0.766 83 K HN 0.460 nan 8.250 nan 0.000 0.466 84 L N 0.274 121.506 121.223 0.015 0.000 2.168 84 L HA 0.035 4.374 4.340 -0.002 0.000 0.203 84 L C 2.335 179.243 176.870 0.063 0.000 1.078 84 L CA 0.658 55.516 54.840 0.030 0.000 0.780 84 L CB -0.278 41.783 42.059 0.004 0.000 0.939 84 L HN 0.064 nan 8.230 nan 0.000 0.451 85 K N 0.678 121.100 120.400 0.036 0.000 2.059 85 K HA -0.198 4.121 4.320 -0.002 0.000 0.212 85 K C -0.521 176.144 176.600 0.108 0.000 1.050 85 K CA 1.897 58.219 56.287 0.058 0.000 0.927 85 K CB -0.853 31.660 32.500 0.020 0.000 0.714 85 K HN 0.191 nan 8.250 nan 0.000 0.447 86 P HA -0.104 nan 4.420 nan 0.000 0.217 86 P C 1.556 178.905 177.300 0.081 0.000 1.150 86 P CA 1.030 64.170 63.100 0.067 0.000 0.832 86 P CB -0.046 31.677 31.700 0.038 0.000 0.787 87 V N -1.098 118.870 119.914 0.090 0.000 2.307 87 V HA -0.252 3.867 4.120 -0.002 0.000 0.245 87 V C 2.513 178.688 176.094 0.135 0.000 1.045 87 V CA 1.601 63.956 62.300 0.092 0.000 1.024 87 V CB -1.640 30.227 31.823 0.073 0.000 0.651 87 V HN -0.030 nan 8.190 nan 0.000 0.449 88 Y N 1.605 121.931 120.300 0.044 0.000 2.081 88 Y HA -0.315 4.233 4.550 -0.003 0.000 0.280 88 Y C 2.453 178.381 175.900 0.047 0.000 1.163 88 Y CA 2.274 60.404 58.100 0.049 0.000 1.135 88 Y CB -0.299 38.181 38.460 0.032 0.000 0.970 88 Y HN 0.290 nan 8.280 nan 0.000 0.498 89 D N -0.879 119.647 120.400 0.209 0.000 2.178 89 D HA -0.165 4.474 4.640 -0.002 0.000 0.201 89 D C 2.369 178.689 176.300 0.033 0.000 0.980 89 D CA 1.595 55.663 54.000 0.112 0.000 0.842 89 D CB -0.435 40.435 40.800 0.116 0.000 0.948 89 D HN 0.493 nan 8.370 nan 0.000 0.472 90 S N -0.639 115.086 115.700 0.040 0.000 2.496 90 S HA 0.019 4.488 4.470 -0.002 0.000 0.224 90 S C 1.046 175.673 174.600 0.045 0.000 0.996 90 S CA -0.109 58.114 58.200 0.039 0.000 0.927 90 S CB -0.104 63.123 63.200 0.044 0.000 0.774 90 S HN 0.085 nan 8.310 nan 0.000 0.524 91 L N 2.425 123.651 121.223 0.004 0.000 2.421 91 L HA 0.413 4.752 4.340 -0.002 0.000 0.263 91 L C 0.333 177.162 176.870 -0.069 0.000 1.122 91 L CA -0.874 53.973 54.840 0.011 0.000 0.804 91 L CB 0.600 42.641 42.059 -0.030 0.000 1.150 91 L HN 0.357 nan 8.230 nan 0.000 0.457 92 D N 0.312 120.677 120.400 -0.059 0.000 2.398 92 D HA 0.275 4.913 4.640 -0.002 0.000 0.247 92 D C 0.860 177.063 176.300 -0.161 0.000 1.227 92 D CA -0.080 53.861 54.000 -0.099 0.000 0.980 92 D CB 0.907 41.649 40.800 -0.097 0.000 1.106 92 D HN 0.529 nan 8.370 nan 0.000 0.493 93 A N 0.109 122.848 122.820 -0.135 0.000 1.902 93 A HA -0.120 4.199 4.320 -0.002 0.000 0.217 93 A C 2.158 179.637 177.584 -0.176 0.000 1.181 93 A CA 1.491 53.453 52.037 -0.125 0.000 0.623 93 A CB -1.048 17.927 19.000 -0.042 0.000 0.818 93 A HN 0.427 nan 8.150 nan 0.000 0.443 94 V N -0.045 119.704 119.914 -0.275 0.000 2.307 94 V HA -0.239 3.880 4.120 -0.002 0.000 0.245 94 V C 2.585 178.362 176.094 -0.529 0.000 1.045 94 V CA 2.141 64.116 62.300 -0.541 0.000 1.024 94 V CB -0.826 30.532 31.823 -0.775 0.000 0.651 94 V HN 0.521 nan 8.190 nan 0.000 0.449 95 R N -0.266 119.998 120.500 -0.393 0.000 2.120 95 R HA -0.116 4.223 4.340 -0.002 0.000 0.234 95 R C 2.508 178.693 176.300 -0.191 0.000 1.123 95 R CA 1.199 57.126 56.100 -0.289 0.000 0.975 95 R CB -0.349 29.866 30.300 -0.140 0.000 0.866 95 R HN 0.466 nan 8.270 nan 0.000 0.446 96 R N -0.014 120.355 120.500 -0.219 0.000 2.091 96 R HA -0.143 4.196 4.340 -0.002 0.000 0.238 96 R C 2.383 178.637 176.300 -0.077 0.000 1.136 96 R CA 1.658 57.615 56.100 -0.237 0.000 0.959 96 R CB -0.421 29.605 30.300 -0.456 0.000 0.856 96 R HN 0.269 nan 8.270 nan 0.000 0.437 97 C N -0.202 119.018 119.300 -0.134 0.000 2.425 97 C HA -0.074 4.385 4.460 -0.002 0.000 0.277 97 C C 2.876 177.773 174.990 -0.155 0.000 1.280 97 C CA 0.699 59.670 59.018 -0.079 0.000 1.744 97 C CB -0.960 26.795 27.740 0.025 0.000 1.989 97 C HN 0.599 nan 8.230 nan 0.000 0.491 98 A N -0.058 122.544 122.820 -0.363 0.000 1.933 98 A HA -0.133 4.186 4.320 -0.002 0.000 0.218 98 A C 2.034 179.427 177.584 -0.318 0.000 1.175 98 A CA 1.575 53.267 52.037 -0.576 0.000 0.628 98 A CB -0.530 17.601 19.000 -1.448 0.000 0.814 98 A HN 0.514 nan 8.150 nan 0.000 0.444 99 L N -0.220 120.982 121.223 -0.035 0.000 2.109 99 L HA 0.003 4.342 4.340 -0.002 0.000 0.207 99 L C 2.190 179.128 176.870 0.113 0.000 1.086 99 L CA 1.420 56.392 54.840 0.220 0.000 0.760 99 L CB -0.330 41.931 42.059 0.337 0.000 0.910 99 L HN 0.419 nan 8.230 nan 0.000 0.437 100 I N -0.259 120.372 120.570 0.103 0.000 2.208 100 I HA -0.353 3.816 4.170 -0.002 0.000 0.245 100 I C 2.256 178.410 176.117 0.061 0.000 1.097 100 I CA 1.836 63.180 61.300 0.074 0.000 1.363 100 I CB -0.521 37.509 38.000 0.051 0.000 1.051 100 I HN 0.459 nan 8.210 nan 0.000 0.413 101 N N 0.844 119.558 118.700 0.024 0.000 2.069 101 N HA -0.212 4.527 4.740 -0.002 0.000 0.191 101 N C 2.061 177.640 175.510 0.114 0.000 1.031 101 N CA 1.434 54.517 53.050 0.055 0.000 0.852 101 N CB -0.022 38.486 38.487 0.036 0.000 1.018 101 N HN 0.170 nan 8.380 nan 0.000 0.423 102 M N -0.229 119.387 119.600 0.025 0.000 2.080 102 M HA -0.171 4.308 4.480 -0.002 0.000 0.260 102 M C 2.068 178.314 176.300 -0.090 0.000 1.068 102 M CA 1.199 56.425 55.300 -0.124 0.000 1.109 102 M CB -0.249 32.159 32.600 -0.320 0.000 1.342 102 M HN 0.088 nan 8.290 nan 0.000 0.405 103 V N -0.141 119.758 119.914 -0.025 0.000 2.343 103 V HA -0.268 3.851 4.120 -0.002 0.000 0.247 103 V C 2.122 178.246 176.094 0.049 0.000 1.051 103 V CA 1.869 64.161 62.300 -0.013 0.000 1.036 103 V CB -0.803 31.015 31.823 -0.007 0.000 0.654 103 V HN 0.360 nan 8.190 nan 0.000 0.451 104 F N 0.592 120.528 119.950 -0.024 0.000 2.095 104 F HA -0.263 4.262 4.527 -0.002 0.000 0.298 104 F C 2.607 178.425 175.800 0.030 0.000 1.104 104 F CA 2.448 60.458 58.000 0.015 0.000 1.232 104 F CB -0.161 38.868 39.000 0.049 0.000 0.987 104 F HN 0.114 nan 8.300 nan 0.000 0.475 105 Q N -0.187 119.777 119.800 0.273 0.000 2.137 105 Q HA -0.160 4.179 4.340 -0.002 0.000 0.198 105 Q C 1.988 178.028 176.000 0.067 0.000 0.960 105 Q CA 1.770 57.694 55.803 0.202 0.000 0.847 105 Q CB -0.030 28.860 28.738 0.253 0.000 0.915 105 Q HN 0.643 nan 8.270 nan 0.000 0.448 106 M N -2.641 116.956 119.600 -0.005 0.000 2.292 106 M HA 0.363 4.842 4.480 -0.002 0.000 0.286 106 M C 0.412 176.682 176.300 -0.051 0.000 1.002 106 M CA 0.644 55.925 55.300 -0.032 0.000 1.029 106 M CB 1.365 33.914 32.600 -0.084 0.000 1.537 106 M HN 0.073 nan 8.290 nan 0.000 0.543 107 G N 1.854 110.613 108.800 -0.068 0.000 2.755 107 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.686 107 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.686 107 G C -0.112 174.749 174.900 -0.066 0.000 1.427 107 G CA 0.026 45.083 45.100 -0.071 0.000 0.873 107 G HN 0.525 nan 8.290 nan 0.000 0.580 108 E N -0.190 119.976 120.200 -0.057 0.000 2.070 108 E HA -0.195 4.154 4.350 -0.002 0.000 0.197 108 E C 2.766 179.344 176.600 -0.037 0.000 1.004 108 E CA 2.149 58.520 56.400 -0.049 0.000 0.805 108 E CB -0.160 29.515 29.700 -0.042 0.000 0.744 108 E HN 0.650 nan 8.360 nan 0.000 0.451 109 T N -0.185 114.353 114.554 -0.026 0.000 2.652 109 T HA -0.157 4.192 4.350 -0.002 0.000 0.267 109 T C 1.795 176.504 174.700 0.015 0.000 1.039 109 T CA 1.326 63.423 62.100 -0.005 0.000 1.153 109 T CB -0.695 68.170 68.868 -0.005 0.000 0.863 109 T HN 0.388 nan 8.240 nan 0.000 0.428 110 G N 1.024 109.830 108.800 0.009 0.000 2.446 110 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.217 110 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.217 110 G C 1.712 176.637 174.900 0.041 0.000 1.168 110 G CA 1.091 46.220 45.100 0.049 0.000 0.771 110 G HN 0.449 nan 8.290 nan 0.000 0.551 111 V N 1.528 121.370 119.914 -0.119 0.000 2.427 111 V HA -0.065 4.054 4.120 -0.002 0.000 0.248 111 V C 3.286 179.342 176.094 -0.062 0.000 1.051 111 V CA 1.778 63.914 62.300 -0.274 0.000 1.048 111 V CB -0.808 30.843 31.823 -0.287 0.000 0.666 111 V HN 0.470 nan 8.190 nan 0.000 0.456 112 A N 0.663 123.481 122.820 -0.005 0.000 2.125 112 A HA -0.065 4.254 4.320 -0.002 0.000 0.219 112 A C 2.252 179.890 177.584 0.090 0.000 1.156 112 A CA 1.584 53.640 52.037 0.033 0.000 0.671 112 A CB -0.876 18.133 19.000 0.015 0.000 0.794 112 A HN 0.558 nan 8.150 nan 0.000 0.459 113 G N -1.884 107.010 108.800 0.157 0.000 2.650 113 G HA2 0.062 4.021 3.960 -0.002 0.000 0.214 113 G HA3 0.062 4.021 3.960 -0.002 0.000 0.214 113 G C 0.573 175.620 174.900 0.246 0.000 1.136 113 G CA -0.037 45.171 45.100 0.180 0.000 0.789 113 G HN 0.495 nan 8.290 nan 0.000 0.536 114 F N 1.987 121.921 119.950 -0.028 0.000 2.733 114 F HA 0.156 4.681 4.527 -0.003 0.000 0.344 114 F C 1.994 177.776 175.800 -0.030 0.000 1.179 114 F CA -0.721 57.263 58.000 -0.027 0.000 1.316 114 F CB 0.030 39.002 39.000 -0.046 0.000 1.577 114 F HN -0.039 nan 8.300 nan 0.000 0.591 115 T N -0.164 114.455 114.554 0.110 0.000 2.592 115 T HA -0.291 4.058 4.350 -0.002 0.000 0.267 115 T C 1.975 176.693 174.700 0.031 0.000 1.060 115 T CA 1.856 63.987 62.100 0.052 0.000 1.167 115 T CB -0.137 68.743 68.868 0.021 0.000 0.863 115 T HN 0.421 nan 8.240 nan 0.000 0.431 116 N N 0.905 119.614 118.700 0.015 0.000 2.120 116 N HA -0.038 4.701 4.740 -0.002 0.000 0.188 116 N C 2.209 177.721 175.510 0.003 0.000 1.024 116 N CA 1.216 54.265 53.050 -0.002 0.000 0.852 116 N CB -0.482 37.994 38.487 -0.019 0.000 1.003 116 N HN 0.330 nan 8.380 nan 0.000 0.424 117 S N 1.498 117.221 115.700 0.039 0.000 2.383 117 S HA 0.049 4.518 4.470 -0.002 0.000 0.227 117 S C 2.204 176.789 174.600 -0.023 0.000 1.026 117 S CA 0.492 58.709 58.200 0.029 0.000 0.981 117 S CB -0.230 63.035 63.200 0.109 0.000 0.818 117 S HN 0.235 nan 8.310 nan 0.000 0.472 118 L N 1.017 122.241 121.223 0.002 0.000 2.012 118 L HA -0.120 4.219 4.340 -0.002 0.000 0.210 118 L C 2.948 179.796 176.870 -0.038 0.000 1.073 118 L CA 1.203 56.028 54.840 -0.025 0.000 0.748 118 L CB -0.483 41.581 42.059 0.009 0.000 0.891 118 L HN 0.234 nan 8.230 nan 0.000 0.431 119 R N 0.164 120.646 120.500 -0.030 0.000 2.083 119 R HA -0.171 4.168 4.340 -0.002 0.000 0.237 119 R C 2.258 178.512 176.300 -0.076 0.000 1.137 119 R CA 1.826 57.901 56.100 -0.043 0.000 0.951 119 R CB -0.356 29.924 30.300 -0.032 0.000 0.851 119 R HN 0.354 nan 8.270 nan 0.000 0.434 120 M N 0.279 119.830 119.600 -0.080 0.000 2.159 120 M HA -0.172 4.307 4.480 -0.002 0.000 0.263 120 M C 2.312 178.502 176.300 -0.183 0.000 1.063 120 M CA 1.450 56.678 55.300 -0.121 0.000 1.110 120 M CB -0.183 32.365 32.600 -0.087 0.000 1.374 120 M HN 0.116 nan 8.290 nan 0.000 0.411 121 L N -0.600 120.542 121.223 -0.136 0.000 2.056 121 L HA -0.229 4.110 4.340 -0.002 0.000 0.207 121 L C 2.613 179.402 176.870 -0.135 0.000 1.078 121 L CA 1.284 56.063 54.840 -0.101 0.000 0.749 121 L CB -0.681 41.329 42.059 -0.081 0.000 0.901 121 L HN 0.385 nan 8.230 nan 0.000 0.433 122 Q N -0.165 119.578 119.800 -0.096 0.000 2.135 122 Q HA -0.268 4.071 4.340 -0.002 0.000 0.204 122 Q C 2.072 177.985 176.000 -0.146 0.000 0.981 122 Q CA 1.584 57.340 55.803 -0.077 0.000 0.856 122 Q CB -0.003 28.706 28.738 -0.047 0.000 0.902 122 Q HN 0.569 nan 8.270 nan 0.000 0.425 123 Q N -0.102 119.577 119.800 -0.201 0.000 2.472 123 Q HA -0.022 4.317 4.340 -0.002 0.000 0.208 123 Q C -0.362 175.402 176.000 -0.394 0.000 0.958 123 Q CA 0.235 55.899 55.803 -0.233 0.000 0.932 123 Q CB 0.354 28.978 28.738 -0.190 0.000 1.007 123 Q HN 0.160 nan 8.270 nan 0.000 0.508 124 K N 0.136 120.126 120.400 -0.683 0.000 3.117 124 K HA -0.205 4.114 4.320 -0.002 0.000 0.269 124 K C -0.804 174.947 176.600 -1.416 0.000 1.098 124 K CA 0.507 55.917 56.287 -1.461 0.000 0.785 124 K CB -1.369 30.600 32.500 -0.886 0.000 1.242 124 K HN 0.248 nan 8.250 nan 0.000 0.491 125 R N 0.302 120.288 120.500 -0.857 0.000 3.436 125 R HA 0.110 4.449 4.340 -0.002 0.000 0.247 125 R C 0.713 176.856 176.300 -0.262 0.000 1.434 125 R CA -0.372 55.447 56.100 -0.468 0.000 1.543 125 R CB -0.154 29.994 30.300 -0.253 0.000 1.289 125 R HN 0.286 nan 8.270 nan 0.000 0.664 126 W N 0.783 122.079 121.300 -0.007 0.000 2.333 126 W HA -0.201 4.459 4.660 -0.000 0.000 0.316 126 W C 1.133 177.662 176.519 0.017 0.000 1.215 126 W CA 0.766 58.117 57.345 0.009 0.000 1.278 126 W CB -0.085 29.391 29.460 0.027 0.000 1.154 126 W HN 0.405 nan 8.180 nan 0.000 0.486 127 D N 0.064 120.598 120.400 0.223 0.000 2.117 127 D HA -0.162 4.476 4.640 -0.002 0.000 0.198 127 D C 1.777 178.126 176.300 0.081 0.000 0.982 127 D CA 1.664 55.745 54.000 0.134 0.000 0.828 127 D CB -0.248 40.609 40.800 0.096 0.000 0.967 127 D HN 0.141 nan 8.370 nan 0.000 0.464 128 E N 0.546 120.769 120.200 0.039 0.000 2.077 128 E HA -0.088 4.261 4.350 -0.002 0.000 0.193 128 E C 2.019 178.632 176.600 0.022 0.000 0.989 128 E CA 1.144 57.551 56.400 0.011 0.000 0.800 128 E CB -0.279 29.405 29.700 -0.025 0.000 0.746 128 E HN 0.260 nan 8.360 nan 0.000 0.452 129 A N 1.062 123.902 122.820 0.033 0.000 1.933 129 A HA -0.073 4.246 4.320 -0.002 0.000 0.218 129 A C 2.364 179.996 177.584 0.081 0.000 1.175 129 A CA 1.726 53.784 52.037 0.035 0.000 0.628 129 A CB -0.811 18.200 19.000 0.017 0.000 0.814 129 A HN 0.284 nan 8.150 nan 0.000 0.444 130 A N -0.578 122.316 122.820 0.123 0.000 1.902 130 A HA -0.005 4.314 4.320 -0.002 0.000 0.217 130 A C 2.230 179.862 177.584 0.079 0.000 1.181 130 A CA 1.772 53.897 52.037 0.146 0.000 0.623 130 A CB -0.890 18.204 19.000 0.156 0.000 0.818 130 A HN 0.367 nan 8.150 nan 0.000 0.443 131 V N 1.039 120.978 119.914 0.042 0.000 2.295 131 V HA -0.265 3.854 4.120 -0.002 0.000 0.246 131 V C 2.508 178.590 176.094 -0.019 0.000 1.049 131 V CA 2.149 64.445 62.300 -0.007 0.000 1.024 131 V CB -0.889 30.931 31.823 -0.004 0.000 0.648 131 V HN 0.743 nan 8.190 nan 0.000 0.447 132 N N 0.111 118.818 118.700 0.012 0.000 2.120 132 N HA -0.139 4.600 4.740 -0.002 0.000 0.188 132 N C 1.913 177.458 175.510 0.058 0.000 1.024 132 N CA 1.424 54.482 53.050 0.013 0.000 0.852 132 N CB -0.074 38.422 38.487 0.015 0.000 1.003 132 N HN 0.418 nan 8.380 nan 0.000 0.424 133 L N 0.814 122.126 121.223 0.148 0.000 2.131 133 L HA -0.113 4.226 4.340 -0.002 0.000 0.210 133 L C 2.470 179.521 176.870 0.301 0.000 1.092 133 L CA 1.095 56.143 54.840 0.347 0.000 0.759 133 L CB -0.349 41.984 42.059 0.456 0.000 0.903 133 L HN 0.181 nan 8.230 nan 0.000 0.435 134 A N -0.857 121.965 122.820 0.004 0.000 2.119 134 A HA -0.131 4.188 4.320 -0.002 0.000 0.217 134 A C 1.464 178.847 177.584 -0.335 0.000 1.153 134 A CA 0.840 52.605 52.037 -0.455 0.000 0.692 134 A CB -0.203 18.305 19.000 -0.819 0.000 0.799 134 A HN 0.090 nan 8.150 nan 0.000 0.458 135 K N 1.543 121.876 120.400 -0.111 0.000 2.751 135 K HA 0.236 4.555 4.320 -0.002 0.000 0.252 135 K C -0.554 176.040 176.600 -0.010 0.000 1.277 135 K CA 0.342 56.590 56.287 -0.064 0.000 1.226 135 K CB -0.177 32.286 32.500 -0.061 0.000 1.658 135 K HN 0.494 nan 8.250 nan 0.000 0.303 136 S N -1.913 113.837 115.700 0.084 0.000 2.570 136 S HA 0.357 4.826 4.470 -0.002 0.000 0.270 136 S C 0.625 175.356 174.600 0.219 0.000 1.149 136 S CA -1.157 57.120 58.200 0.128 0.000 0.837 136 S CB 1.639 65.011 63.200 0.286 0.000 1.124 136 S HN 0.340 nan 8.310 nan 0.000 0.465 137 R N -0.191 120.426 120.500 0.194 0.000 2.091 137 R HA -0.152 4.187 4.340 -0.002 0.000 0.238 137 R C 1.902 178.381 176.300 0.297 0.000 1.136 137 R CA 2.251 58.474 56.100 0.205 0.000 0.959 137 R CB -0.514 29.887 30.300 0.168 0.000 0.856 137 R HN 0.807 nan 8.270 nan 0.000 0.437 138 W N 0.584 122.016 121.300 0.219 0.000 2.302 138 W HA -0.326 4.334 4.660 -0.000 0.000 0.320 138 W C 1.907 178.567 176.519 0.234 0.000 1.241 138 W CA 2.067 59.561 57.345 0.249 0.000 1.264 138 W CB -0.968 28.715 29.460 0.372 0.000 1.154 138 W HN 0.222 nan 8.180 nan 0.000 0.483 139 Y N 1.447 121.739 120.300 -0.013 0.000 2.163 139 Y HA -0.204 4.345 4.550 -0.001 0.000 0.288 139 Y C 2.225 178.036 175.900 -0.149 0.000 1.136 139 Y CA 2.702 60.633 58.100 -0.282 0.000 1.147 139 Y CB -0.969 37.424 38.460 -0.110 0.000 0.987 139 Y HN 0.011 nan 8.280 nan 0.000 0.509 140 N N -0.533 118.261 118.700 0.158 0.000 2.223 140 N HA -0.184 4.555 4.740 -0.002 0.000 0.185 140 N C 1.646 177.134 175.510 -0.037 0.000 1.016 140 N CA 1.284 54.369 53.050 0.059 0.000 0.863 140 N CB -0.134 38.425 38.487 0.120 0.000 0.983 140 N HN 0.272 nan 8.380 nan 0.000 0.429 141 Q N -0.443 119.351 119.800 -0.010 0.000 2.163 141 Q HA 0.090 4.429 4.340 -0.002 0.000 0.198 141 Q C 0.237 176.197 176.000 -0.068 0.000 0.954 141 Q CA 1.004 56.800 55.803 -0.012 0.000 0.851 141 Q CB 0.186 28.960 28.738 0.060 0.000 0.928 141 Q HN 0.426 nan 8.270 nan 0.000 0.459 142 T N -2.783 111.687 114.554 -0.141 0.000 3.504 142 T HA 0.327 4.676 4.350 -0.002 0.000 0.286 142 T C -2.349 172.132 174.700 -0.364 0.000 1.530 142 T CA -1.542 60.449 62.100 -0.182 0.000 1.652 142 T CB 1.180 69.999 68.868 -0.081 0.000 0.895 142 T HN -0.046 nan 8.240 nan 0.000 0.674 143 P HA -0.108 nan 4.420 nan 0.000 0.216 143 P C 1.157 178.168 177.300 -0.480 0.000 1.153 143 P CA 1.173 63.864 63.100 -0.682 0.000 0.848 143 P CB 0.087 31.403 31.700 -0.639 0.000 0.787 144 N N -0.536 117.991 118.700 -0.289 0.000 2.142 144 N HA -0.126 4.613 4.740 -0.002 0.000 0.186 144 N C 2.126 177.531 175.510 -0.176 0.000 1.023 144 N CA 0.550 53.479 53.050 -0.202 0.000 0.852 144 N CB -0.315 38.088 38.487 -0.140 0.000 0.998 144 N HN 0.076 nan 8.380 nan 0.000 0.424 145 R N 1.288 121.697 120.500 -0.151 0.000 2.070 145 R HA -0.065 4.274 4.340 -0.002 0.000 0.233 145 R C 2.197 178.434 176.300 -0.105 0.000 1.137 145 R CA 1.452 57.510 56.100 -0.070 0.000 0.945 145 R CB -0.286 30.032 30.300 0.030 0.000 0.845 145 R HN 0.154 nan 8.270 nan 0.000 0.430 146 A N 2.406 124.994 122.820 -0.387 0.000 1.908 146 A HA -0.242 4.077 4.320 -0.002 0.000 0.218 146 A C 2.092 179.543 177.584 -0.221 0.000 1.181 146 A CA 1.972 53.569 52.037 -0.734 0.000 0.627 146 A CB -0.654 17.501 19.000 -1.409 0.000 0.818 146 A HN 0.597 nan 8.150 nan 0.000 0.445 147 K N -0.501 119.800 120.400 -0.164 0.000 2.148 147 K HA -0.124 4.195 4.320 -0.002 0.000 0.204 147 K C 2.002 178.604 176.600 0.003 0.000 1.050 147 K CA 1.257 57.541 56.287 -0.005 0.000 0.942 147 K CB -0.307 32.198 32.500 0.008 0.000 0.724 147 K HN 0.431 nan 8.250 nan 0.000 0.446 148 R N 0.799 121.263 120.500 -0.059 0.000 2.073 148 R HA -0.058 4.281 4.340 -0.002 0.000 0.234 148 R C 2.434 178.787 176.300 0.087 0.000 1.134 148 R CA 1.520 57.554 56.100 -0.109 0.000 0.952 148 R CB -0.423 29.649 30.300 -0.380 0.000 0.850 148 R HN 0.048 nan 8.270 nan 0.000 0.433 149 V N 1.370 121.396 119.914 0.187 0.000 2.358 149 V HA -0.222 3.897 4.120 -0.002 0.000 0.246 149 V C 2.278 178.496 176.094 0.206 0.000 1.047 149 V CA 1.635 64.070 62.300 0.225 0.000 1.035 149 V CB -0.377 31.695 31.823 0.415 0.000 0.658 149 V HN 0.268 nan 8.190 nan 0.000 0.452 150 I N 0.024 120.793 120.570 0.331 0.000 2.226 150 I HA -0.253 3.916 4.170 -0.002 0.000 0.245 150 I C 2.562 178.823 176.117 0.241 0.000 1.100 150 I CA 1.892 63.422 61.300 0.384 0.000 1.374 150 I CB -0.617 37.584 38.000 0.336 0.000 1.057 150 I HN 0.303 nan 8.210 nan 0.000 0.413 151 T N 0.016 114.652 114.554 0.137 0.000 2.788 151 T HA -0.169 4.180 4.350 -0.002 0.000 0.268 151 T C 1.871 176.589 174.700 0.030 0.000 1.044 151 T CA 1.984 64.130 62.100 0.076 0.000 1.139 151 T CB -0.323 68.569 68.868 0.039 0.000 0.867 151 T HN 0.397 nan 8.240 nan 0.000 0.454 152 T N 1.384 115.939 114.554 0.001 0.000 2.746 152 T HA -0.020 4.329 4.350 -0.002 0.000 0.267 152 T C 1.593 176.170 174.700 -0.205 0.000 1.039 152 T CA 1.095 63.106 62.100 -0.148 0.000 1.142 152 T CB -0.526 68.219 68.868 -0.204 0.000 0.866 152 T HN 0.413 nan 8.240 nan 0.000 0.444 153 F N 0.828 120.726 119.950 -0.087 0.000 2.206 153 F HA 0.038 4.564 4.527 -0.001 0.000 0.298 153 F C 2.818 178.502 175.800 -0.194 0.000 1.090 153 F CA 0.547 58.466 58.000 -0.134 0.000 1.323 153 F CB -0.074 38.958 39.000 0.053 0.000 1.028 153 F HN -0.047 nan 8.300 nan 0.000 0.492 154 R N 0.202 120.786 120.500 0.140 0.000 2.080 154 R HA -0.177 4.162 4.340 -0.002 0.000 0.236 154 R C 2.256 178.497 176.300 -0.099 0.000 1.137 154 R CA 2.230 58.379 56.100 0.082 0.000 0.943 154 R CB -0.501 29.869 30.300 0.116 0.000 0.846 154 R HN 0.354 nan 8.270 nan 0.000 0.431 155 T N -4.711 109.759 114.554 -0.140 0.000 3.039 155 T HA 0.183 4.532 4.350 -0.002 0.000 0.250 155 T C 1.364 175.893 174.700 -0.285 0.000 1.052 155 T CA 0.695 62.693 62.100 -0.170 0.000 1.125 155 T CB 0.621 69.433 68.868 -0.093 0.000 0.908 155 T HN 0.421 nan 8.240 nan 0.000 0.473 156 G N 2.327 110.907 108.800 -0.368 0.000 2.143 156 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.249 156 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.249 156 G C -0.137 174.542 174.900 -0.368 0.000 0.981 156 G CA 0.337 45.184 45.100 -0.422 0.000 0.665 156 G HN 1.058 nan 8.290 nan 0.000 0.528 157 N N -2.132 116.382 118.700 -0.311 0.000 3.038 157 N HA 0.646 5.385 4.740 -0.002 0.000 0.307 157 N C 0.006 175.381 175.510 -0.225 0.000 1.441 157 N CA -1.348 51.539 53.050 -0.271 0.000 0.772 157 N CB 0.215 38.652 38.487 -0.082 0.000 1.651 157 N HN 0.053 nan 8.380 nan 0.000 0.593 158 W N -0.621 120.681 121.300 0.004 0.000 3.330 158 W HA 0.283 4.942 4.660 -0.001 0.000 0.348 158 W C 0.244 176.822 176.519 0.098 0.000 1.205 158 W CA -0.415 56.965 57.345 0.059 0.000 1.841 158 W CB 0.231 29.707 29.460 0.026 0.000 1.084 158 W HN 0.473 nan 8.180 nan 0.000 0.665 159 D N 0.800 121.337 120.400 0.229 0.000 2.190 159 D HA -0.211 4.428 4.640 -0.002 0.000 0.200 159 D C 2.209 178.581 176.300 0.119 0.000 0.992 159 D CA 1.616 55.705 54.000 0.148 0.000 0.854 159 D CB -0.548 40.297 40.800 0.075 0.000 0.936 159 D HN 0.206 nan 8.370 nan 0.000 0.462 160 A N -0.331 122.555 122.820 0.111 0.000 2.070 160 A HA -0.166 4.153 4.320 -0.002 0.000 0.220 160 A C 1.443 178.897 177.584 -0.216 0.000 1.159 160 A CA 0.929 52.927 52.037 -0.064 0.000 0.656 160 A CB -0.627 18.298 19.000 -0.125 0.000 0.800 160 A HN 0.295 nan 8.150 nan 0.000 0.453 161 Y N -1.681 118.688 120.300 0.115 0.000 2.458 161 Y HA 0.167 4.716 4.550 -0.002 0.000 0.256 161 Y C 2.072 177.996 175.900 0.040 0.000 1.159 161 Y CA 0.392 58.544 58.100 0.087 0.000 1.261 161 Y CB 0.409 38.945 38.460 0.126 0.000 1.119 161 Y HN 0.046 nan 8.280 nan 0.000 0.524 162 K N 0.769 121.256 120.400 0.145 0.000 2.031 162 K HA -0.066 4.253 4.320 -0.002 0.000 0.205 162 K C 1.538 178.163 176.600 0.041 0.000 1.049 162 K CA 1.005 57.342 56.287 0.084 0.000 0.939 162 K CB -0.412 32.133 32.500 0.074 0.000 0.717 162 K HN 0.242 nan 8.250 nan 0.000 0.438 163 N N 0.535 119.248 118.700 0.021 0.000 2.000 163 N HA -0.165 4.574 4.740 -0.002 0.000 0.198 163 N C 0.664 176.173 175.510 -0.003 0.000 1.057 163 N CA 0.873 53.921 53.050 -0.003 0.000 0.858 163 N CB -0.552 37.919 38.487 -0.026 0.000 1.057 163 N HN -0.002 nan 8.380 nan 0.000 0.423 164 L N 0.000 121.217 121.223 -0.010 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 164 L CA 0.000 54.842 54.840 0.003 0.000 0.813 164 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502