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 142l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM AQQKRWDEVA VNAAKSRWYN QTPNRAKRVI DATA SEQUENCE TTLRTGTWDA YK 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 0.000 175.791 176.300 -0.848 0.000 1.140 1 M CA 0.000 54.818 55.300 -0.804 0.000 0.988 1 M CB 0.000 31.835 32.600 -1.274 0.000 1.302 2 N N 1.593 119.878 118.700 -0.692 0.000 2.934 2 N HA 0.462 5.202 4.740 -0.000 0.000 0.253 2 N C -0.174 175.199 175.510 -0.227 0.000 1.466 2 N CA -0.697 52.155 53.050 -0.331 0.000 0.858 2 N CB 0.350 38.798 38.487 -0.064 0.000 1.459 2 N HN 0.655 nan 8.380 nan 0.000 0.532 3 I N -0.181 120.374 120.570 -0.025 0.000 2.194 3 I HA -0.056 4.114 4.170 -0.000 0.000 0.246 3 I C 1.193 177.187 176.117 -0.206 0.000 1.093 3 I CA 1.400 62.635 61.300 -0.108 0.000 1.355 3 I CB -0.708 37.194 38.000 -0.162 0.000 1.046 3 I HN 0.616 nan 8.210 nan 0.000 0.413 4 F N 0.979 120.868 119.950 -0.102 0.000 2.102 4 F HA -0.171 4.356 4.527 0.000 0.000 0.298 4 F C 2.504 178.354 175.800 0.083 0.000 1.105 4 F CA 1.857 59.848 58.000 -0.016 0.000 1.239 4 F CB -0.807 38.157 39.000 -0.059 0.000 0.991 4 F HN 0.120 nan 8.300 nan 0.000 0.474 5 E N -0.165 120.115 120.200 0.134 0.000 2.153 5 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 5 E C 2.172 178.726 176.600 -0.077 0.000 0.988 5 E CA 1.300 57.702 56.400 0.004 0.000 0.811 5 E CB -0.281 29.351 29.700 -0.113 0.000 0.746 5 E HN 0.438 nan 8.360 nan 0.000 0.466 6 M N 0.657 120.141 119.600 -0.194 0.000 2.064 6 M HA -0.175 4.305 4.480 -0.000 0.000 0.260 6 M C 2.169 178.402 176.300 -0.111 0.000 1.073 6 M CA 1.560 56.670 55.300 -0.316 0.000 1.124 6 M CB -0.031 32.351 32.600 -0.363 0.000 1.326 6 M HN 0.135 nan 8.290 nan 0.000 0.410 7 L N -0.152 121.025 121.223 -0.076 0.000 2.131 7 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 7 L C 2.625 179.458 176.870 -0.061 0.000 1.092 7 L CA 1.248 56.038 54.840 -0.084 0.000 0.759 7 L CB -0.625 41.312 42.059 -0.203 0.000 0.903 7 L HN 0.377 nan 8.230 nan 0.000 0.435 8 R N 0.775 121.273 120.500 -0.003 0.000 2.120 8 R HA -0.147 4.193 4.340 -0.000 0.000 0.234 8 R C 2.003 178.278 176.300 -0.042 0.000 1.123 8 R CA 1.519 57.556 56.100 -0.105 0.000 0.975 8 R CB -0.422 29.867 30.300 -0.019 0.000 0.866 8 R HN 0.277 nan 8.270 nan 0.000 0.446 9 I N 0.475 121.061 120.570 0.027 0.000 2.202 9 I HA -0.222 3.948 4.170 -0.000 0.000 0.242 9 I C 1.436 177.608 176.117 0.091 0.000 1.091 9 I CA 1.478 62.825 61.300 0.079 0.000 1.368 9 I CB -0.246 37.861 38.000 0.178 0.000 1.058 9 I HN 0.203 nan 8.210 nan 0.000 0.410 10 D N 0.375 120.850 120.400 0.126 0.000 2.183 10 D HA -0.126 4.514 4.640 -0.000 0.000 0.203 10 D C 2.019 178.367 176.300 0.080 0.000 0.969 10 D CA 1.055 55.131 54.000 0.127 0.000 0.842 10 D CB -0.028 40.879 40.800 0.178 0.000 0.957 10 D HN 0.356 nan 8.370 nan 0.000 0.484 11 E N 0.003 120.227 120.200 0.040 0.000 2.364 11 E HA 0.221 4.571 4.350 -0.000 0.000 0.196 11 E C 1.372 177.980 176.600 0.013 0.000 0.990 11 E CA 0.430 56.868 56.400 0.065 0.000 0.886 11 E CB 0.834 30.582 29.700 0.081 0.000 0.866 11 E HN 0.183 nan 8.360 nan 0.000 0.493 12 G N 1.649 110.425 108.800 -0.040 0.000 2.741 12 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.222 12 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.222 12 G C -0.961 173.884 174.900 -0.091 0.000 1.364 12 G CA -0.122 44.936 45.100 -0.070 0.000 0.866 12 G HN 0.183 nan 8.290 nan 0.000 0.555 13 L N -0.238 120.928 121.223 -0.094 0.000 2.438 13 L HA 0.891 5.231 4.340 -0.000 0.000 0.270 13 L C -0.200 176.626 176.870 -0.073 0.000 0.972 13 L CA -0.713 54.086 54.840 -0.070 0.000 0.831 13 L CB 1.825 43.847 42.059 -0.062 0.000 1.273 13 L HN 0.831 nan 8.230 nan 0.000 0.405 14 R N 5.409 125.894 120.500 -0.026 0.000 2.538 14 R HA 0.478 4.818 4.340 -0.000 0.000 0.292 14 R C -0.013 176.347 176.300 0.100 0.000 1.008 14 R CA -0.691 55.400 56.100 -0.015 0.000 0.896 14 R CB 1.885 32.072 30.300 -0.189 0.000 1.187 14 R HN 0.730 nan 8.270 nan 0.000 0.440 15 L N 1.348 122.612 121.223 0.068 0.000 2.591 15 L HA 0.138 4.478 4.340 -0.000 0.000 0.228 15 L C 0.560 177.486 176.870 0.094 0.000 1.133 15 L CA 0.485 55.370 54.840 0.074 0.000 0.880 15 L CB -0.282 41.803 42.059 0.042 0.000 1.033 15 L HN 0.351 nan 8.230 nan 0.000 0.450 16 K N 0.640 121.116 120.400 0.128 0.000 2.328 16 K HA 0.446 4.765 4.320 -0.000 0.000 0.246 16 K C -0.322 176.406 176.600 0.214 0.000 0.955 16 K CA -0.614 55.752 56.287 0.132 0.000 0.817 16 K CB 1.412 33.973 32.500 0.101 0.000 1.208 16 K HN -0.123 nan 8.250 nan 0.000 0.432 17 I N 4.439 125.103 120.570 0.157 0.000 2.775 17 I HA 0.008 4.178 4.170 -0.000 0.000 0.290 17 I C -0.161 176.119 176.117 0.271 0.000 1.203 17 I CA 0.482 61.878 61.300 0.160 0.000 1.433 17 I CB -0.205 37.840 38.000 0.075 0.000 1.354 17 I HN 0.714 nan 8.210 nan 0.000 0.579 18 Y N 4.507 124.915 120.300 0.179 0.000 2.677 18 Y HA 0.615 5.165 4.550 -0.000 0.000 0.334 18 Y C -1.208 174.776 175.900 0.141 0.000 1.154 18 Y CA -1.531 56.657 58.100 0.146 0.000 1.070 18 Y CB 0.973 39.483 38.460 0.084 0.000 1.294 18 Y HN 0.247 nan 8.280 nan 0.000 0.475 19 K N 2.219 122.720 120.400 0.169 0.000 2.159 19 K HA 0.212 4.532 4.320 -0.000 0.000 0.266 19 K C -0.953 175.687 176.600 0.067 0.000 0.975 19 K CA -0.758 55.500 56.287 -0.047 0.000 0.865 19 K CB 1.476 33.898 32.500 -0.131 0.000 1.087 19 K HN 0.884 nan 8.250 nan 0.000 0.446 20 D N 0.581 120.953 120.400 -0.046 0.000 2.398 20 D HA -0.064 4.576 4.640 -0.000 0.000 0.264 20 D C 1.163 177.462 176.300 -0.001 0.000 1.263 20 D CA -0.154 53.883 54.000 0.063 0.000 1.037 20 D CB 0.062 40.895 40.800 0.056 0.000 1.101 20 D HN 0.562 nan 8.370 nan 0.000 0.551 21 T N -2.718 111.845 114.554 0.016 0.000 2.881 21 T HA -0.160 4.190 4.350 -0.000 0.000 0.270 21 T C 1.068 175.700 174.700 -0.113 0.000 1.068 21 T CA 1.032 63.117 62.100 -0.026 0.000 1.131 21 T CB -0.306 68.567 68.868 0.008 0.000 0.871 21 T HN 0.467 nan 8.240 nan 0.000 0.479 22 E N 1.006 121.075 120.200 -0.219 0.000 2.489 22 E HA 0.243 4.593 4.350 -0.000 0.000 0.193 22 E C 1.633 177.840 176.600 -0.655 0.000 1.057 22 E CA 0.508 56.645 56.400 -0.439 0.000 0.866 22 E CB -0.010 29.348 29.700 -0.569 0.000 0.916 22 E HN 0.757 nan 8.360 nan 0.000 0.500 23 G N 1.251 109.781 108.800 -0.451 0.000 2.141 23 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.242 23 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.242 23 G C -0.256 174.410 174.900 -0.390 0.000 0.982 23 G CA -0.063 44.814 45.100 -0.372 0.000 0.662 23 G HN 0.143 nan 8.290 nan 0.000 0.527 24 Y N -0.343 119.840 120.300 -0.196 0.000 2.320 24 Y HA 0.627 5.177 4.550 -0.000 0.000 0.324 24 Y C 0.744 176.479 175.900 -0.275 0.000 1.190 24 Y CA -2.117 55.844 58.100 -0.232 0.000 1.215 24 Y CB 0.376 38.766 38.460 -0.116 0.000 1.221 24 Y HN 0.145 nan 8.280 nan 0.000 0.486 25 Y N 1.450 121.802 120.300 0.087 0.000 2.569 25 Y HA 0.229 4.779 4.550 -0.000 0.000 0.332 25 Y C 0.641 176.456 175.900 -0.141 0.000 1.120 25 Y CA 0.203 58.274 58.100 -0.049 0.000 1.416 25 Y CB -0.001 38.447 38.460 -0.019 0.000 1.210 25 Y HN 0.521 nan 8.280 nan 0.000 0.528 26 T N 4.611 119.059 114.554 -0.177 0.000 2.865 26 T HA 0.746 5.096 4.350 -0.000 0.000 0.294 26 T C -1.195 173.255 174.700 -0.417 0.000 1.119 26 T CA -0.729 61.151 62.100 -0.368 0.000 1.007 26 T CB 2.123 70.599 68.868 -0.654 0.000 1.225 26 T HN 0.502 nan 8.240 nan 0.000 0.515 27 I N -0.720 119.783 120.570 -0.111 0.000 3.066 27 I HA 0.548 4.718 4.170 -0.000 0.000 0.307 27 I C 0.594 176.883 176.117 0.287 0.000 1.366 27 I CA 0.326 61.715 61.300 0.147 0.000 0.972 27 I CB 1.547 39.627 38.000 0.133 0.000 1.307 27 I HN 0.892 nan 8.210 nan 0.000 0.470 28 G N 4.426 113.398 108.800 0.287 0.000 2.565 28 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.295 28 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.295 28 G C -0.038 174.967 174.900 0.175 0.000 1.165 28 G CA 0.480 45.692 45.100 0.188 0.000 0.977 28 G HN 0.738 nan 8.290 nan 0.000 0.546 29 I N 2.731 123.365 120.570 0.108 0.000 2.448 29 I HA 0.481 4.651 4.170 -0.000 0.000 0.284 29 I C 1.366 177.603 176.117 0.200 0.000 1.135 29 I CA 0.783 62.068 61.300 -0.025 0.000 1.207 29 I CB 0.303 37.989 38.000 -0.524 0.000 1.548 29 I HN 1.747 nan 8.210 nan 0.000 0.543 30 G N 2.652 111.639 108.800 0.312 0.000 2.179 30 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.257 30 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.257 30 G C 0.184 175.245 174.900 0.269 0.000 1.010 30 G CA 0.032 45.352 45.100 0.368 0.000 0.736 30 G HN 0.720 nan 8.290 nan 0.000 0.513 31 H N -0.230 118.929 119.070 0.148 0.000 2.934 31 H HA 0.509 5.065 4.556 -0.000 0.000 0.273 31 H C 0.734 176.059 175.328 -0.006 0.000 1.121 31 H CA -0.766 55.316 56.048 0.055 0.000 1.451 31 H CB 0.349 30.163 29.762 0.086 0.000 1.469 31 H HN 0.375 nan 8.280 nan 0.000 0.476 32 L N 5.537 126.522 121.223 -0.398 0.000 2.499 32 L HA 0.037 4.377 4.340 -0.000 0.000 0.273 32 L C -0.132 176.559 176.870 -0.298 0.000 1.195 32 L CA 0.548 55.227 54.840 -0.269 0.000 0.882 32 L CB 0.223 42.147 42.059 -0.225 0.000 1.133 32 L HN 0.865 nan 8.230 nan 0.000 0.483 33 L N 2.967 124.131 121.223 -0.099 0.000 2.189 33 L HA 0.245 4.585 4.340 -0.000 0.000 0.199 33 L C 0.834 177.677 176.870 -0.044 0.000 1.074 33 L CA 0.777 55.601 54.840 -0.027 0.000 0.783 33 L CB -0.016 42.073 42.059 0.050 0.000 0.955 33 L HN 0.801 nan 8.230 nan 0.000 0.460 34 T N -1.904 112.638 114.554 -0.019 0.000 2.830 34 T HA 0.224 4.574 4.350 -0.000 0.000 0.322 34 T C -0.418 174.216 174.700 -0.110 0.000 1.501 34 T CA -0.633 61.436 62.100 -0.051 0.000 1.036 34 T CB 1.617 70.490 68.868 0.008 0.000 1.379 34 T HN -0.013 nan 8.240 nan 0.000 0.493 35 K N 1.032 121.275 120.400 -0.262 0.000 2.404 35 K HA 0.203 4.523 4.320 -0.000 0.000 0.194 35 K C 0.844 177.367 176.600 -0.128 0.000 1.023 35 K CA -0.064 55.918 56.287 -0.509 0.000 1.094 35 K CB 0.398 32.468 32.500 -0.717 0.000 0.841 35 K HN 0.512 nan 8.250 nan 0.000 0.523 36 S N 1.579 117.276 115.700 -0.006 0.000 2.565 36 S HA 0.179 4.649 4.470 -0.000 0.000 0.274 36 S C -1.905 172.809 174.600 0.190 0.000 1.309 36 S CA -1.336 56.907 58.200 0.070 0.000 1.043 36 S CB 0.895 64.123 63.200 0.045 0.000 0.939 36 S HN -0.113 nan 8.310 nan 0.000 0.504 37 P HA 0.097 nan 4.420 nan 0.000 0.242 37 P C 0.025 177.507 177.300 0.303 0.000 1.197 37 P CA 0.317 63.538 63.100 0.202 0.000 0.765 37 P CB -0.103 31.666 31.700 0.114 0.000 0.936 38 S N 0.259 116.100 115.700 0.236 0.000 2.429 38 S HA 0.244 4.714 4.470 -0.000 0.000 0.302 38 S C 0.913 175.460 174.600 -0.089 0.000 1.115 38 S CA -0.718 57.548 58.200 0.110 0.000 1.095 38 S CB 0.394 63.616 63.200 0.036 0.000 0.987 38 S HN -0.132 nan 8.310 nan 0.000 0.474 39 L N 5.957 127.048 121.223 -0.221 0.000 2.201 39 L HA 0.033 4.373 4.340 -0.000 0.000 0.212 39 L C 1.780 178.455 176.870 -0.324 0.000 1.105 39 L CA 1.757 56.261 54.840 -0.561 0.000 0.775 39 L CB -0.629 41.240 42.059 -0.317 0.000 0.913 39 L HN 0.713 nan 8.230 nan 0.000 0.440 40 N N -0.082 118.519 118.700 -0.165 0.000 2.207 40 N HA -0.076 4.664 4.740 -0.000 0.000 0.182 40 N C 1.822 177.272 175.510 -0.100 0.000 1.020 40 N CA 1.284 54.269 53.050 -0.107 0.000 0.858 40 N CB -0.192 38.260 38.487 -0.058 0.000 0.991 40 N HN 0.470 nan 8.380 nan 0.000 0.427 41 A N 1.491 124.259 122.820 -0.086 0.000 1.940 41 A HA -0.024 4.296 4.320 -0.000 0.000 0.219 41 A C 2.401 179.934 177.584 -0.085 0.000 1.176 41 A CA 1.826 53.828 52.037 -0.059 0.000 0.631 41 A CB -0.610 18.375 19.000 -0.025 0.000 0.814 41 A HN 0.339 nan 8.150 nan 0.000 0.446 42 A N -0.033 122.683 122.820 -0.173 0.000 1.898 42 A HA -0.133 4.186 4.320 -0.000 0.000 0.216 42 A C 2.079 179.582 177.584 -0.136 0.000 1.181 42 A CA 1.706 53.626 52.037 -0.194 0.000 0.620 42 A CB -0.415 18.290 19.000 -0.492 0.000 0.819 42 A HN 0.547 nan 8.150 nan 0.000 0.442 43 K N -0.175 120.135 120.400 -0.151 0.000 2.147 43 K HA -0.104 4.216 4.320 -0.000 0.000 0.205 43 K C 2.365 178.933 176.600 -0.052 0.000 1.049 43 K CA 1.330 57.563 56.287 -0.090 0.000 0.936 43 K CB -0.194 32.256 32.500 -0.084 0.000 0.722 43 K HN 0.461 nan 8.250 nan 0.000 0.446 44 S N 1.012 116.682 115.700 -0.051 0.000 2.355 44 S HA -0.137 4.333 4.470 -0.000 0.000 0.222 44 S C 1.849 176.439 174.600 -0.017 0.000 1.031 44 S CA 1.020 59.202 58.200 -0.030 0.000 0.993 44 S CB -0.049 63.134 63.200 -0.028 0.000 0.859 44 S HN 0.172 nan 8.310 nan 0.000 0.453 45 E N 1.020 121.209 120.200 -0.017 0.000 2.085 45 E HA -0.117 4.232 4.350 -0.000 0.000 0.194 45 E C 2.077 178.689 176.600 0.020 0.000 0.994 45 E CA 0.885 57.287 56.400 0.004 0.000 0.801 45 E CB -0.708 28.995 29.700 0.005 0.000 0.743 45 E HN 0.458 nan 8.360 nan 0.000 0.453 46 L N 2.156 123.386 121.223 0.011 0.000 1.989 46 L HA -0.201 4.139 4.340 -0.000 0.000 0.211 46 L C 1.559 178.433 176.870 0.006 0.000 1.071 46 L CA 2.022 56.873 54.840 0.017 0.000 0.749 46 L CB -0.740 41.322 42.059 0.005 0.000 0.890 46 L HN -0.039 nan 8.230 nan 0.000 0.431 47 D N -0.464 119.935 120.400 -0.002 0.000 2.144 47 D HA -0.241 4.399 4.640 -0.000 0.000 0.199 47 D C 2.115 178.414 176.300 -0.002 0.000 0.984 47 D CA 1.523 55.520 54.000 -0.004 0.000 0.834 47 D CB -0.117 40.679 40.800 -0.007 0.000 0.955 47 D HN 0.471 nan 8.370 nan 0.000 0.465 48 K N 0.883 121.284 120.400 0.001 0.000 2.097 48 K HA -0.039 4.281 4.320 -0.000 0.000 0.205 48 K C 1.970 178.574 176.600 0.006 0.000 1.050 48 K CA 1.212 57.501 56.287 0.004 0.000 0.938 48 K CB 0.014 32.517 32.500 0.005 0.000 0.718 48 K HN 0.014 nan 8.250 nan 0.000 0.442 49 A N 0.962 123.789 122.820 0.011 0.000 1.929 49 A HA -0.037 4.283 4.320 -0.000 0.000 0.216 49 A C 1.950 179.522 177.584 -0.020 0.000 1.176 49 A CA 1.001 53.039 52.037 0.001 0.000 0.628 49 A CB -0.233 18.771 19.000 0.007 0.000 0.816 49 A HN 0.306 nan 8.150 nan 0.000 0.444 50 I N -1.706 118.855 120.570 -0.016 0.000 2.867 50 I HA 0.127 4.297 4.170 -0.000 0.000 0.265 50 I C 1.802 177.914 176.117 -0.007 0.000 1.162 50 I CA 1.457 62.748 61.300 -0.015 0.000 1.471 50 I CB -1.229 36.764 38.000 -0.011 0.000 1.123 50 I HN 0.519 nan 8.210 nan 0.000 0.440 51 G N 2.586 111.384 108.800 -0.004 0.000 2.130 51 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 51 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 51 G C 0.369 175.267 174.900 -0.002 0.000 0.999 51 G CA 0.382 45.481 45.100 -0.003 0.000 0.686 51 G HN 0.586 nan 8.290 nan 0.000 0.515 52 R N -1.995 118.503 120.500 -0.002 0.000 2.762 52 R HA 0.537 4.876 4.340 -0.000 0.000 0.271 52 R C -1.222 175.076 176.300 -0.003 0.000 1.038 52 R CA -0.938 55.161 56.100 -0.002 0.000 0.906 52 R CB 0.130 30.429 30.300 -0.001 0.000 1.259 52 R HN 0.009 nan 8.270 nan 0.000 0.457 53 N N 0.429 119.128 118.700 -0.003 0.000 2.439 53 N HA 0.085 4.825 4.740 -0.000 0.000 0.243 53 N C 0.471 175.979 175.510 -0.002 0.000 1.088 53 N CA 0.178 53.226 53.050 -0.004 0.000 0.940 53 N CB 1.480 39.965 38.487 -0.004 0.000 1.180 53 N HN 0.670 nan 8.380 nan 0.000 0.505 54 T N -0.027 114.525 114.554 -0.003 0.000 3.010 54 T HA 0.035 4.385 4.350 -0.000 0.000 0.252 54 T C 0.908 175.609 174.700 0.001 0.000 1.047 54 T CA 0.218 62.318 62.100 0.001 0.000 1.140 54 T CB -0.099 68.771 68.868 0.003 0.000 0.885 54 T HN 0.513 nan 8.240 nan 0.000 0.464 55 N N 0.812 119.509 118.700 -0.005 0.000 2.815 55 N HA -0.129 4.611 4.740 -0.000 0.000 0.249 55 N C 0.859 176.367 175.510 -0.003 0.000 1.114 55 N CA 1.485 54.531 53.050 -0.006 0.000 0.717 55 N CB -1.627 36.859 38.487 -0.002 0.000 1.074 55 N HN 1.232 nan 8.380 nan 0.000 0.555 56 G N -2.424 106.373 108.800 -0.005 0.000 2.153 56 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.252 56 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.252 56 G C -0.127 174.789 174.900 0.027 0.000 0.994 56 G CA 0.470 45.571 45.100 0.003 0.000 0.698 56 G HN 0.986 nan 8.290 nan 0.000 0.521 57 V N 1.377 121.306 119.914 0.024 0.000 2.709 57 V HA 0.786 4.906 4.120 -0.000 0.000 0.308 57 V C 0.402 176.513 176.094 0.028 0.000 1.062 57 V CA -0.409 61.911 62.300 0.033 0.000 0.901 57 V CB 1.948 33.787 31.823 0.027 0.000 1.003 57 V HN 0.736 nan 8.190 nan 0.000 0.425 58 I N 0.979 121.571 120.570 0.035 0.000 3.145 58 I HA 0.912 5.082 4.170 -0.000 0.000 0.313 58 I C 0.174 176.308 176.117 0.028 0.000 1.122 58 I CA -0.637 60.680 61.300 0.029 0.000 0.987 58 I CB 2.547 40.565 38.000 0.030 0.000 1.236 58 I HN 0.651 nan 8.210 nan 0.000 0.453 59 T N -1.011 113.557 114.554 0.023 0.000 2.897 59 T HA 0.338 4.687 4.350 -0.000 0.000 0.278 59 T C 0.754 175.470 174.700 0.026 0.000 0.981 59 T CA -0.403 61.710 62.100 0.021 0.000 0.973 59 T CB 1.831 70.708 68.868 0.016 0.000 1.092 59 T HN 0.906 nan 8.240 nan 0.000 0.543 60 K N 0.250 120.663 120.400 0.023 0.000 2.063 60 K HA -0.164 4.155 4.320 -0.000 0.000 0.208 60 K C 1.517 178.138 176.600 0.034 0.000 1.048 60 K CA 2.041 58.343 56.287 0.026 0.000 0.928 60 K CB -0.518 31.993 32.500 0.018 0.000 0.713 60 K HN 0.635 nan 8.250 nan 0.000 0.442 61 D N 0.495 120.912 120.400 0.027 0.000 2.149 61 D HA -0.145 4.495 4.640 -0.000 0.000 0.198 61 D C 1.625 177.947 176.300 0.036 0.000 0.990 61 D CA 1.306 55.323 54.000 0.029 0.000 0.839 61 D CB -0.016 40.795 40.800 0.018 0.000 0.948 61 D HN 0.400 nan 8.370 nan 0.000 0.460 62 E N 0.143 120.361 120.200 0.030 0.000 2.106 62 E HA -0.073 4.277 4.350 -0.000 0.000 0.192 62 E C 2.087 178.709 176.600 0.037 0.000 0.984 62 E CA 0.899 57.314 56.400 0.025 0.000 0.806 62 E CB -0.042 29.668 29.700 0.015 0.000 0.750 62 E HN 0.220 nan 8.360 nan 0.000 0.458 63 A N 1.249 124.099 122.820 0.051 0.000 1.933 63 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 63 A C 1.899 179.563 177.584 0.133 0.000 1.175 63 A CA 1.434 53.515 52.037 0.073 0.000 0.628 63 A CB -0.335 18.701 19.000 0.062 0.000 0.814 63 A HN 0.148 nan 8.150 nan 0.000 0.444 64 E N -0.708 119.575 120.200 0.138 0.000 2.152 64 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 64 E C 2.048 178.776 176.600 0.213 0.000 0.983 64 E CA 1.068 57.601 56.400 0.221 0.000 0.818 64 E CB -0.050 29.738 29.700 0.147 0.000 0.758 64 E HN 0.639 nan 8.360 nan 0.000 0.467 65 K N 0.862 121.335 120.400 0.121 0.000 2.057 65 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 65 K C 2.077 178.739 176.600 0.103 0.000 1.050 65 K CA 0.743 57.083 56.287 0.088 0.000 0.935 65 K CB 0.034 32.558 32.500 0.041 0.000 0.715 65 K HN 0.084 nan 8.250 nan 0.000 0.439 66 L N 0.328 121.599 121.223 0.081 0.000 2.083 66 L HA -0.184 4.155 4.340 -0.000 0.000 0.209 66 L C 2.424 179.434 176.870 0.234 0.000 1.083 66 L CA 0.908 55.763 54.840 0.025 0.000 0.752 66 L CB -0.490 41.469 42.059 -0.167 0.000 0.899 66 L HN 0.221 nan 8.230 nan 0.000 0.433 67 F N 1.550 121.589 119.950 0.148 0.000 2.075 67 F HA -0.214 4.313 4.527 0.000 0.000 0.297 67 F C 2.462 178.443 175.800 0.302 0.000 1.113 67 F CA 1.478 59.636 58.000 0.264 0.000 1.218 67 F CB -0.615 38.534 39.000 0.248 0.000 0.984 67 F HN 0.108 nan 8.300 nan 0.000 0.472 68 N N 0.618 119.461 118.700 0.238 0.000 2.061 68 N HA -0.227 4.513 4.740 -0.000 0.000 0.193 68 N C 1.875 177.460 175.510 0.125 0.000 1.030 68 N CA 1.820 54.968 53.050 0.164 0.000 0.856 68 N CB -0.651 37.899 38.487 0.104 0.000 1.023 68 N HN 0.526 nan 8.380 nan 0.000 0.424 69 Q N 0.285 120.161 119.800 0.126 0.000 2.084 69 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 69 Q C 1.204 177.272 176.000 0.114 0.000 0.978 69 Q CA 1.202 57.063 55.803 0.098 0.000 0.844 69 Q CB -0.036 28.749 28.738 0.079 0.000 0.898 69 Q HN 0.347 nan 8.270 nan 0.000 0.426 70 D N -0.190 120.324 120.400 0.190 0.000 2.117 70 D HA -0.115 4.525 4.640 -0.000 0.000 0.197 70 D C 1.954 178.376 176.300 0.203 0.000 0.987 70 D CA 0.853 54.980 54.000 0.212 0.000 0.829 70 D CB -0.110 40.895 40.800 0.341 0.000 0.961 70 D HN 0.046 nan 8.370 nan 0.000 0.460 71 V N 0.984 120.971 119.914 0.123 0.000 2.307 71 V HA -0.221 3.899 4.120 -0.000 0.000 0.245 71 V C 2.129 178.204 176.094 -0.032 0.000 1.045 71 V CA 1.751 64.010 62.300 -0.069 0.000 1.024 71 V CB -0.432 31.024 31.823 -0.612 0.000 0.651 71 V HN 0.081 nan 8.190 nan 0.000 0.449 72 D N 0.357 120.761 120.400 0.007 0.000 2.104 72 D HA -0.172 4.468 4.640 -0.000 0.000 0.194 72 D C 2.115 178.416 176.300 0.002 0.000 0.994 72 D CA 1.709 55.718 54.000 0.016 0.000 0.830 72 D CB -0.162 40.661 40.800 0.039 0.000 0.959 72 D HN 0.373 nan 8.370 nan 0.000 0.452 73 A N 0.266 123.095 122.820 0.014 0.000 1.930 73 A HA 0.072 4.392 4.320 -0.000 0.000 0.217 73 A C 2.337 179.909 177.584 -0.021 0.000 1.175 73 A CA 2.114 54.149 52.037 -0.003 0.000 0.627 73 A CB -0.902 18.099 19.000 0.001 0.000 0.815 73 A HN 0.309 nan 8.150 nan 0.000 0.443 74 A N -0.472 122.347 122.820 -0.001 0.000 1.873 74 A HA 0.008 4.328 4.320 -0.000 0.000 0.215 74 A C 2.219 179.769 177.584 -0.057 0.000 1.186 74 A CA 1.744 53.777 52.037 -0.006 0.000 0.616 74 A CB -0.965 18.085 19.000 0.083 0.000 0.823 74 A HN 0.381 nan 8.150 nan 0.000 0.442 75 V N -0.061 119.814 119.914 -0.065 0.000 2.287 75 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 75 V C 2.643 178.642 176.094 -0.159 0.000 1.053 75 V CA 2.377 64.598 62.300 -0.132 0.000 1.027 75 V CB -0.829 30.940 31.823 -0.090 0.000 0.646 75 V HN 0.523 nan 8.190 nan 0.000 0.447 76 R N 0.023 120.467 120.500 -0.093 0.000 2.096 76 R HA -0.080 4.260 4.340 -0.000 0.000 0.235 76 R C 2.459 178.706 176.300 -0.089 0.000 1.127 76 R CA 1.330 57.381 56.100 -0.082 0.000 0.968 76 R CB -0.776 29.496 30.300 -0.047 0.000 0.861 76 R HN 0.606 nan 8.270 nan 0.000 0.440 77 G N 0.974 109.724 108.800 -0.082 0.000 2.421 77 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.216 77 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.216 77 G C 1.416 176.258 174.900 -0.097 0.000 1.171 77 G CA 0.627 45.681 45.100 -0.075 0.000 0.775 77 G HN 0.167 nan 8.290 nan 0.000 0.543 78 I N 0.453 120.939 120.570 -0.141 0.000 2.163 78 I HA -0.156 4.014 4.170 -0.000 0.000 0.243 78 I C 2.527 178.531 176.117 -0.188 0.000 1.085 78 I CA 0.897 62.087 61.300 -0.183 0.000 1.347 78 I CB -0.161 37.643 38.000 -0.326 0.000 1.044 78 I HN 0.112 nan 8.210 nan 0.000 0.408 79 L N -0.048 121.043 121.223 -0.220 0.000 2.465 79 L HA -0.087 4.253 4.340 -0.000 0.000 0.224 79 L C 2.220 179.039 176.870 -0.085 0.000 1.145 79 L CA 0.842 55.584 54.840 -0.162 0.000 0.834 79 L CB -0.449 41.518 42.059 -0.154 0.000 0.944 79 L HN 0.164 nan 8.230 nan 0.000 0.451 80 R N -0.879 119.576 120.500 -0.075 0.000 2.334 80 R HA 0.099 4.439 4.340 -0.000 0.000 0.212 80 R C 0.540 176.818 176.300 -0.037 0.000 0.897 80 R CA -0.165 55.907 56.100 -0.046 0.000 1.056 80 R CB 0.052 30.327 30.300 -0.041 0.000 1.046 80 R HN 0.180 nan 8.270 nan 0.000 0.513 81 N N 1.108 119.781 118.700 -0.044 0.000 2.422 81 N HA 0.092 4.832 4.740 -0.000 0.000 0.264 81 N C 0.546 176.047 175.510 -0.016 0.000 1.063 81 N CA 0.081 53.113 53.050 -0.030 0.000 0.959 81 N CB 1.691 40.158 38.487 -0.033 0.000 1.087 81 N HN 0.048 nan 8.380 nan 0.000 0.483 82 A N 5.064 127.880 122.820 -0.008 0.000 1.972 82 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 82 A C 1.866 179.455 177.584 0.009 0.000 1.169 82 A CA 1.310 53.347 52.037 0.001 0.000 0.635 82 A CB -0.059 18.942 19.000 0.001 0.000 0.810 82 A HN 0.760 nan 8.150 nan 0.000 0.446 83 K N -0.667 119.738 120.400 0.009 0.000 2.211 83 K HA 0.183 4.503 4.320 -0.000 0.000 0.201 83 K C 1.731 178.345 176.600 0.025 0.000 1.052 83 K CA 0.741 57.039 56.287 0.018 0.000 0.973 83 K CB -0.166 32.346 32.500 0.019 0.000 0.766 83 K HN 0.480 nan 8.250 nan 0.000 0.466 84 L N 1.024 122.256 121.223 0.015 0.000 2.162 84 L HA -0.014 4.326 4.340 -0.000 0.000 0.205 84 L C 2.592 179.491 176.870 0.047 0.000 1.086 84 L CA 0.729 55.584 54.840 0.024 0.000 0.778 84 L CB -0.408 41.647 42.059 -0.006 0.000 0.928 84 L HN 0.091 nan 8.230 nan 0.000 0.446 85 K N 0.946 121.359 120.400 0.022 0.000 2.034 85 K HA -0.185 4.135 4.320 -0.000 0.000 0.214 85 K C -0.562 176.102 176.600 0.105 0.000 1.051 85 K CA 1.938 58.250 56.287 0.043 0.000 0.931 85 K CB -0.855 31.652 32.500 0.012 0.000 0.715 85 K HN 0.165 nan 8.250 nan 0.000 0.446 86 P HA -0.122 nan 4.420 nan 0.000 0.218 86 P C 1.400 178.753 177.300 0.089 0.000 1.149 86 P CA 1.006 64.150 63.100 0.073 0.000 0.817 86 P CB -0.001 31.727 31.700 0.046 0.000 0.785 87 V N -1.059 118.916 119.914 0.101 0.000 2.270 87 V HA -0.244 3.875 4.120 -0.000 0.000 0.245 87 V C 2.511 178.685 176.094 0.133 0.000 1.043 87 V CA 1.662 64.025 62.300 0.105 0.000 1.014 87 V CB -1.549 30.334 31.823 0.100 0.000 0.645 87 V HN -0.021 nan 8.190 nan 0.000 0.447 88 Y N 1.403 121.716 120.300 0.021 0.000 2.165 88 Y HA -0.262 4.287 4.550 -0.001 0.000 0.286 88 Y C 2.390 178.302 175.900 0.021 0.000 1.155 88 Y CA 2.056 60.166 58.100 0.016 0.000 1.164 88 Y CB -0.258 38.205 38.460 0.005 0.000 0.978 88 Y HN 0.308 nan 8.280 nan 0.000 0.513 89 D N -0.823 119.701 120.400 0.207 0.000 2.178 89 D HA -0.160 4.479 4.640 -0.000 0.000 0.201 89 D C 2.325 178.639 176.300 0.023 0.000 0.980 89 D CA 1.598 55.664 54.000 0.110 0.000 0.842 89 D CB -0.407 40.461 40.800 0.113 0.000 0.948 89 D HN 0.486 nan 8.370 nan 0.000 0.472 90 S N -0.645 115.075 115.700 0.033 0.000 2.522 90 S HA 0.031 4.501 4.470 -0.000 0.000 0.227 90 S C 0.993 175.609 174.600 0.025 0.000 0.986 90 S CA -0.118 58.100 58.200 0.030 0.000 0.929 90 S CB -0.097 63.131 63.200 0.046 0.000 0.769 90 S HN 0.069 nan 8.310 nan 0.000 0.529 91 L N 2.517 123.719 121.223 -0.036 0.000 2.416 91 L HA 0.426 4.765 4.340 -0.000 0.000 0.262 91 L C 0.565 177.362 176.870 -0.121 0.000 1.093 91 L CA -1.037 53.775 54.840 -0.046 0.000 0.801 91 L CB 0.558 42.552 42.059 -0.108 0.000 1.191 91 L HN 0.333 nan 8.230 nan 0.000 0.459 92 D N 0.571 120.899 120.400 -0.121 0.000 2.411 92 D HA 0.114 4.754 4.640 -0.000 0.000 0.251 92 D C 0.737 176.921 176.300 -0.194 0.000 1.201 92 D CA -0.151 53.765 54.000 -0.140 0.000 0.996 92 D CB 1.378 42.095 40.800 -0.138 0.000 1.101 92 D HN 0.558 nan 8.370 nan 0.000 0.504 93 A N 0.456 123.186 122.820 -0.149 0.000 1.940 93 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 93 A C 2.340 179.825 177.584 -0.165 0.000 1.176 93 A CA 1.537 53.498 52.037 -0.126 0.000 0.631 93 A CB -0.849 18.130 19.000 -0.035 0.000 0.814 93 A HN 0.426 nan 8.150 nan 0.000 0.446 94 V N -0.121 119.630 119.914 -0.271 0.000 2.323 94 V HA -0.216 3.904 4.120 -0.000 0.000 0.244 94 V C 2.553 178.362 176.094 -0.475 0.000 1.041 94 V CA 2.035 64.023 62.300 -0.520 0.000 1.025 94 V CB -0.808 30.571 31.823 -0.740 0.000 0.656 94 V HN 0.524 nan 8.190 nan 0.000 0.451 95 R N -0.098 120.168 120.500 -0.391 0.000 2.120 95 R HA -0.099 4.241 4.340 -0.000 0.000 0.234 95 R C 2.484 178.654 176.300 -0.217 0.000 1.123 95 R CA 1.138 57.045 56.100 -0.321 0.000 0.975 95 R CB -0.339 29.748 30.300 -0.353 0.000 0.866 95 R HN 0.484 nan 8.270 nan 0.000 0.446 96 R N 0.439 120.794 120.500 -0.242 0.000 2.096 96 R HA -0.073 4.267 4.340 -0.000 0.000 0.235 96 R C 2.335 178.614 176.300 -0.035 0.000 1.127 96 R CA 1.335 57.294 56.100 -0.236 0.000 0.968 96 R CB -0.336 29.672 30.300 -0.487 0.000 0.861 96 R HN 0.201 nan 8.270 nan 0.000 0.440 97 A N 1.237 124.020 122.820 -0.062 0.000 1.933 97 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 97 A C 2.357 179.943 177.584 0.002 0.000 1.175 97 A CA 1.664 53.713 52.037 0.020 0.000 0.628 97 A CB -0.558 18.524 19.000 0.137 0.000 0.814 97 A HN 0.400 nan 8.150 nan 0.000 0.444 98 A N -0.582 122.202 122.820 -0.061 0.000 1.902 98 A HA -0.035 4.285 4.320 -0.000 0.000 0.217 98 A C 2.123 179.714 177.584 0.010 0.000 1.181 98 A CA 1.692 53.724 52.037 -0.008 0.000 0.623 98 A CB -0.587 18.394 19.000 -0.032 0.000 0.818 98 A HN 0.606 nan 8.150 nan 0.000 0.443 99 L N 0.017 121.245 121.223 0.008 0.000 2.046 99 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 99 L C 2.246 179.138 176.870 0.036 0.000 1.077 99 L CA 1.639 56.492 54.840 0.021 0.000 0.747 99 L CB -0.346 41.774 42.059 0.102 0.000 0.896 99 L HN 0.450 nan 8.230 nan 0.000 0.432 100 I N -0.561 120.057 120.570 0.080 0.000 2.226 100 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 100 I C 2.363 178.518 176.117 0.063 0.000 1.100 100 I CA 1.310 62.648 61.300 0.065 0.000 1.374 100 I CB -0.644 37.391 38.000 0.058 0.000 1.057 100 I HN 0.441 nan 8.210 nan 0.000 0.413 101 N N 1.458 120.184 118.700 0.043 0.000 2.069 101 N HA -0.212 4.528 4.740 -0.000 0.000 0.191 101 N C 1.982 177.554 175.510 0.103 0.000 1.031 101 N CA 1.854 54.946 53.050 0.069 0.000 0.852 101 N CB -0.110 38.435 38.487 0.097 0.000 1.018 101 N HN 0.275 nan 8.380 nan 0.000 0.423 102 M N 0.005 119.599 119.600 -0.010 0.000 2.080 102 M HA -0.145 4.335 4.480 -0.000 0.000 0.260 102 M C 2.272 178.496 176.300 -0.126 0.000 1.068 102 M CA 1.156 56.341 55.300 -0.191 0.000 1.109 102 M CB -0.234 32.089 32.600 -0.462 0.000 1.342 102 M HN -0.062 nan 8.290 nan 0.000 0.405 103 V N -0.245 119.635 119.914 -0.056 0.000 2.407 103 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 103 V C 2.111 178.236 176.094 0.051 0.000 1.055 103 V CA 1.800 64.083 62.300 -0.029 0.000 1.049 103 V CB -0.763 31.042 31.823 -0.029 0.000 0.662 103 V HN 0.390 nan 8.190 nan 0.000 0.455 104 F N 0.580 120.508 119.950 -0.037 0.000 2.171 104 F HA -0.214 4.312 4.527 -0.001 0.000 0.300 104 F C 2.526 178.340 175.800 0.023 0.000 1.090 104 F CA 2.303 60.307 58.000 0.006 0.000 1.293 104 F CB -0.114 38.908 39.000 0.038 0.000 1.013 104 F HN 0.142 nan 8.300 nan 0.000 0.486 105 Q N -0.240 119.731 119.800 0.285 0.000 2.062 105 Q HA -0.118 4.222 4.340 -0.000 0.000 0.196 105 Q C 1.769 177.805 176.000 0.061 0.000 0.967 105 Q CA 1.688 57.614 55.803 0.205 0.000 0.832 105 Q CB 0.004 28.899 28.738 0.261 0.000 0.899 105 Q HN 0.479 nan 8.270 nan 0.000 0.442 106 M N -0.630 118.959 119.600 -0.018 0.000 2.337 106 M HA 0.309 4.789 4.480 -0.000 0.000 0.256 106 M C 0.477 176.748 176.300 -0.047 0.000 1.075 106 M CA 0.395 55.673 55.300 -0.036 0.000 1.024 106 M CB 1.562 34.093 32.600 -0.114 0.000 1.429 106 M HN 0.242 nan 8.290 nan 0.000 0.497 107 G N 1.519 110.280 108.800 -0.066 0.000 2.716 107 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.686 107 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.686 107 G C -0.026 174.838 174.900 -0.061 0.000 1.337 107 G CA -0.402 44.658 45.100 -0.067 0.000 0.829 107 G HN 0.469 nan 8.290 nan 0.000 0.599 108 E N -0.077 120.091 120.200 -0.055 0.000 2.097 108 E HA -0.170 4.180 4.350 -0.000 0.000 0.196 108 E C 2.707 179.290 176.600 -0.027 0.000 1.000 108 E CA 1.980 58.352 56.400 -0.046 0.000 0.804 108 E CB -0.125 29.550 29.700 -0.042 0.000 0.740 108 E HN 0.621 nan 8.360 nan 0.000 0.454 109 T N -0.040 114.504 114.554 -0.017 0.000 2.737 109 T HA -0.113 4.237 4.350 -0.000 0.000 0.265 109 T C 1.897 176.614 174.700 0.029 0.000 1.038 109 T CA 1.152 63.255 62.100 0.004 0.000 1.144 109 T CB -0.582 68.287 68.868 0.002 0.000 0.866 109 T HN 0.371 nan 8.240 nan 0.000 0.434 110 G N 1.191 110.006 108.800 0.025 0.000 2.446 110 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.217 110 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.217 110 G C 1.690 176.657 174.900 0.111 0.000 1.168 110 G CA 1.035 46.179 45.100 0.073 0.000 0.771 110 G HN 0.445 nan 8.290 nan 0.000 0.551 111 V N 1.518 121.411 119.914 -0.036 0.000 2.379 111 V HA -0.053 4.067 4.120 -0.000 0.000 0.245 111 V C 3.305 179.428 176.094 0.049 0.000 1.044 111 V CA 1.733 63.956 62.300 -0.128 0.000 1.036 111 V CB -0.847 30.846 31.823 -0.217 0.000 0.664 111 V HN 0.466 nan 8.190 nan 0.000 0.453 112 A N 0.858 123.704 122.820 0.043 0.000 2.032 112 A HA -0.139 4.181 4.320 -0.000 0.000 0.221 112 A C 2.304 179.956 177.584 0.114 0.000 1.165 112 A CA 1.782 53.855 52.037 0.061 0.000 0.645 112 A CB -1.067 17.951 19.000 0.030 0.000 0.807 112 A HN 0.568 nan 8.150 nan 0.000 0.453 113 G N -1.863 107.038 108.800 0.167 0.000 2.559 113 G HA2 0.007 3.967 3.960 -0.000 0.000 0.216 113 G HA3 0.007 3.967 3.960 -0.000 0.000 0.216 113 G C 0.406 175.404 174.900 0.164 0.000 1.126 113 G CA 0.199 45.390 45.100 0.150 0.000 0.778 113 G HN 0.387 nan 8.290 nan 0.000 0.543 114 F N 1.946 121.887 119.950 -0.016 0.000 2.871 114 F HA 0.268 4.794 4.527 -0.001 0.000 0.317 114 F C 1.939 177.743 175.800 0.006 0.000 1.193 114 F CA -0.732 57.267 58.000 -0.001 0.000 1.311 114 F CB -0.458 38.534 39.000 -0.014 0.000 1.380 114 F HN -0.088 nan 8.300 nan 0.000 0.557 115 T N -0.417 114.204 114.554 0.112 0.000 2.624 115 T HA -0.260 4.090 4.350 -0.000 0.000 0.268 115 T C 2.049 176.788 174.700 0.066 0.000 1.041 115 T CA 1.893 64.037 62.100 0.074 0.000 1.159 115 T CB -0.081 68.807 68.868 0.033 0.000 0.863 115 T HN 0.379 nan 8.240 nan 0.000 0.434 116 N N 0.917 119.645 118.700 0.046 0.000 2.166 116 N HA -0.031 4.708 4.740 -0.000 0.000 0.186 116 N C 2.204 177.752 175.510 0.063 0.000 1.019 116 N CA 0.979 54.050 53.050 0.036 0.000 0.856 116 N CB -0.458 38.036 38.487 0.011 0.000 0.993 116 N HN 0.270 nan 8.380 nan 0.000 0.426 117 S N 1.439 117.210 115.700 0.118 0.000 2.368 117 S HA 0.035 4.505 4.470 -0.000 0.000 0.225 117 S C 2.194 176.869 174.600 0.125 0.000 1.030 117 S CA 0.591 58.884 58.200 0.155 0.000 0.999 117 S CB -0.217 63.151 63.200 0.281 0.000 0.844 117 S HN 0.224 nan 8.310 nan 0.000 0.459 118 L N 1.092 122.390 121.223 0.125 0.000 2.042 118 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 118 L C 2.743 179.647 176.870 0.056 0.000 1.076 118 L CA 1.492 56.387 54.840 0.092 0.000 0.749 118 L CB -0.502 41.609 42.059 0.086 0.000 0.893 118 L HN 0.282 nan 8.230 nan 0.000 0.432 119 R N 0.242 120.766 120.500 0.040 0.000 2.075 119 R HA -0.165 4.175 4.340 -0.000 0.000 0.232 119 R C 2.271 178.559 176.300 -0.020 0.000 1.126 119 R CA 1.500 57.606 56.100 0.010 0.000 0.963 119 R CB -0.160 30.145 30.300 0.008 0.000 0.858 119 R HN 0.276 nan 8.270 nan 0.000 0.435 120 M N 0.006 119.597 119.600 -0.015 0.000 2.229 120 M HA -0.049 4.431 4.480 -0.000 0.000 0.264 120 M C 2.312 178.541 176.300 -0.117 0.000 1.063 120 M CA 1.633 56.896 55.300 -0.062 0.000 1.114 120 M CB 0.017 32.600 32.600 -0.027 0.000 1.387 120 M HN 0.335 nan 8.290 nan 0.000 0.420 121 A N -0.528 122.278 122.820 -0.022 0.000 1.930 121 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 121 A C 1.950 179.485 177.584 -0.082 0.000 1.175 121 A CA 1.534 53.577 52.037 0.009 0.000 0.627 121 A CB -0.657 18.462 19.000 0.199 0.000 0.815 121 A HN 0.519 nan 8.150 nan 0.000 0.443 122 Q N -0.642 119.136 119.800 -0.036 0.000 2.124 122 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 122 Q C 1.855 177.787 176.000 -0.114 0.000 0.977 122 Q CA 1.592 57.373 55.803 -0.036 0.000 0.850 122 Q CB -0.088 28.644 28.738 -0.010 0.000 0.901 122 Q HN 0.796 nan 8.270 nan 0.000 0.429 123 Q N -0.062 119.639 119.800 -0.166 0.000 2.444 123 Q HA -0.001 4.339 4.340 -0.000 0.000 0.206 123 Q C -0.460 175.323 176.000 -0.361 0.000 0.948 123 Q CA 0.240 55.922 55.803 -0.202 0.000 0.946 123 Q CB 0.380 29.023 28.738 -0.158 0.000 1.027 123 Q HN 0.174 nan 8.270 nan 0.000 0.513 124 K N 0.175 120.187 120.400 -0.647 0.000 3.129 124 K HA -0.200 4.120 4.320 -0.000 0.000 0.273 124 K C -0.645 175.185 176.600 -1.284 0.000 1.123 124 K CA 0.570 56.063 56.287 -1.324 0.000 0.800 124 K CB -1.526 30.536 32.500 -0.730 0.000 1.238 124 K HN 0.270 nan 8.250 nan 0.000 0.492 125 R N 0.501 120.513 120.500 -0.813 0.000 3.657 125 R HA 0.100 4.440 4.340 -0.000 0.000 0.220 125 R C 0.792 176.917 176.300 -0.292 0.000 1.548 125 R CA -0.334 55.499 56.100 -0.445 0.000 1.465 125 R CB -0.267 29.891 30.300 -0.237 0.000 1.330 125 R HN 0.279 nan 8.270 nan 0.000 0.707 126 W N 0.750 122.051 121.300 0.002 0.000 2.302 126 W HA -0.242 4.418 4.660 0.001 0.000 0.320 126 W C 1.217 177.742 176.519 0.010 0.000 1.241 126 W CA 0.686 58.033 57.345 0.004 0.000 1.264 126 W CB -0.159 29.299 29.460 -0.004 0.000 1.154 126 W HN 0.359 nan 8.180 nan 0.000 0.483 127 D N 0.051 120.560 120.400 0.181 0.000 2.178 127 D HA -0.140 4.500 4.640 -0.000 0.000 0.202 127 D C 1.760 178.106 176.300 0.076 0.000 0.974 127 D CA 1.530 55.598 54.000 0.112 0.000 0.841 127 D CB -0.511 40.334 40.800 0.076 0.000 0.953 127 D HN 0.349 nan 8.370 nan 0.000 0.478 128 E N 0.088 120.317 120.200 0.047 0.000 2.107 128 E HA -0.078 4.272 4.350 -0.000 0.000 0.191 128 E C 2.181 178.817 176.600 0.059 0.000 0.982 128 E CA 0.410 56.828 56.400 0.030 0.000 0.809 128 E CB 0.073 29.770 29.700 -0.005 0.000 0.756 128 E HN 0.063 nan 8.360 nan 0.000 0.459 129 V N 1.595 121.567 119.914 0.096 0.000 2.287 129 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 129 V C 2.347 178.535 176.094 0.157 0.000 1.053 129 V CA 1.985 64.372 62.300 0.145 0.000 1.027 129 V CB -0.705 31.252 31.823 0.224 0.000 0.646 129 V HN 0.359 nan 8.190 nan 0.000 0.447 130 A N -0.678 122.230 122.820 0.147 0.000 1.930 130 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 130 A C 2.398 180.017 177.584 0.058 0.000 1.175 130 A CA 1.945 54.054 52.037 0.120 0.000 0.627 130 A CB -0.600 18.463 19.000 0.106 0.000 0.815 130 A HN 0.323 nan 8.150 nan 0.000 0.443 131 V N 0.996 120.934 119.914 0.039 0.000 2.307 131 V HA -0.246 3.874 4.120 -0.000 0.000 0.245 131 V C 2.529 178.618 176.094 -0.009 0.000 1.045 131 V CA 2.150 64.445 62.300 -0.008 0.000 1.024 131 V CB -0.804 31.016 31.823 -0.005 0.000 0.651 131 V HN 0.752 nan 8.190 nan 0.000 0.449 132 N N 0.439 119.160 118.700 0.035 0.000 2.120 132 N HA -0.159 4.581 4.740 -0.000 0.000 0.188 132 N C 1.825 177.395 175.510 0.099 0.000 1.024 132 N CA 1.651 54.728 53.050 0.045 0.000 0.852 132 N CB -0.025 38.497 38.487 0.059 0.000 1.003 132 N HN 0.442 nan 8.380 nan 0.000 0.424 133 A N 0.644 123.584 122.820 0.199 0.000 2.070 133 A HA 0.075 4.395 4.320 -0.000 0.000 0.220 133 A C 2.235 180.022 177.584 0.338 0.000 1.159 133 A CA 1.498 53.779 52.037 0.407 0.000 0.656 133 A CB -0.570 18.746 19.000 0.527 0.000 0.800 133 A HN 0.460 nan 8.150 nan 0.000 0.453 134 A N -0.309 122.529 122.820 0.029 0.000 2.119 134 A HA 0.022 4.342 4.320 -0.000 0.000 0.217 134 A C 1.270 178.721 177.584 -0.222 0.000 1.153 134 A CA 0.731 52.558 52.037 -0.349 0.000 0.692 134 A CB -0.235 18.245 19.000 -0.866 0.000 0.799 134 A HN 0.444 nan 8.150 nan 0.000 0.458 135 K N 1.831 122.186 120.400 -0.074 0.000 2.278 135 K HA 0.246 4.566 4.320 -0.000 0.000 0.237 135 K C -0.558 176.048 176.600 0.011 0.000 1.229 135 K CA 0.250 56.513 56.287 -0.039 0.000 1.155 135 K CB -0.112 32.360 32.500 -0.046 0.000 1.590 135 K HN 0.502 nan 8.250 nan 0.000 0.290 136 S N -1.149 114.615 115.700 0.107 0.000 2.570 136 S HA 0.289 4.759 4.470 -0.000 0.000 0.270 136 S C 0.533 175.269 174.600 0.226 0.000 1.149 136 S CA -1.209 57.078 58.200 0.145 0.000 0.837 136 S CB 1.842 65.208 63.200 0.277 0.000 1.124 136 S HN 0.484 nan 8.310 nan 0.000 0.465 137 R N -0.152 120.466 120.500 0.197 0.000 2.091 137 R HA -0.127 4.213 4.340 -0.000 0.000 0.238 137 R C 1.871 178.344 176.300 0.289 0.000 1.136 137 R CA 2.054 58.273 56.100 0.197 0.000 0.959 137 R CB -0.514 29.884 30.300 0.164 0.000 0.856 137 R HN 0.786 nan 8.270 nan 0.000 0.437 138 W N 0.797 122.217 121.300 0.200 0.000 2.301 138 W HA -0.335 4.326 4.660 0.001 0.000 0.325 138 W C 1.903 178.546 176.519 0.206 0.000 1.250 138 W CA 2.066 59.549 57.345 0.229 0.000 1.261 138 W CB -1.149 28.530 29.460 0.365 0.000 1.157 138 W HN 0.218 nan 8.180 nan 0.000 0.473 139 Y N 1.565 121.875 120.300 0.018 0.000 2.181 139 Y HA -0.260 4.290 4.550 0.000 0.000 0.288 139 Y C 2.203 178.019 175.900 -0.140 0.000 1.146 139 Y CA 2.758 60.698 58.100 -0.267 0.000 1.164 139 Y CB -0.911 37.476 38.460 -0.121 0.000 0.982 139 Y HN 0.060 nan 8.280 nan 0.000 0.515 140 N N -0.586 118.181 118.700 0.112 0.000 2.188 140 N HA -0.177 4.563 4.740 -0.000 0.000 0.184 140 N C 1.667 177.148 175.510 -0.048 0.000 1.018 140 N CA 1.360 54.429 53.050 0.032 0.000 0.858 140 N CB -0.092 38.451 38.487 0.094 0.000 0.989 140 N HN 0.356 nan 8.380 nan 0.000 0.426 141 Q N -0.353 119.436 119.800 -0.017 0.000 2.096 141 Q HA 0.034 4.374 4.340 -0.000 0.000 0.197 141 Q C 0.572 176.524 176.000 -0.080 0.000 0.964 141 Q CA 1.196 56.985 55.803 -0.023 0.000 0.838 141 Q CB -0.224 28.538 28.738 0.041 0.000 0.906 141 Q HN 0.455 nan 8.270 nan 0.000 0.444 142 T N -1.813 112.655 114.554 -0.144 0.000 3.410 142 T HA 0.308 4.658 4.350 -0.000 0.000 0.328 142 T C -2.347 172.129 174.700 -0.373 0.000 1.567 142 T CA -1.613 60.376 62.100 -0.185 0.000 1.626 142 T CB 1.351 70.172 68.868 -0.078 0.000 0.939 142 T HN -0.102 nan 8.240 nan 0.000 0.656 143 P HA -0.076 nan 4.420 nan 0.000 0.217 143 P C 1.299 178.302 177.300 -0.495 0.000 1.150 143 P CA 1.041 63.722 63.100 -0.698 0.000 0.832 143 P CB 0.206 31.513 31.700 -0.655 0.000 0.787 144 N N -0.291 118.226 118.700 -0.304 0.000 2.142 144 N HA -0.131 4.609 4.740 -0.000 0.000 0.186 144 N C 1.994 177.386 175.510 -0.195 0.000 1.023 144 N CA 0.900 53.820 53.050 -0.216 0.000 0.852 144 N CB -0.674 37.724 38.487 -0.149 0.000 0.998 144 N HN 0.162 nan 8.380 nan 0.000 0.424 145 R N 0.956 121.352 120.500 -0.173 0.000 2.062 145 R HA 0.015 4.355 4.340 -0.000 0.000 0.231 145 R C 2.034 178.255 176.300 -0.132 0.000 1.136 145 R CA 1.264 57.312 56.100 -0.086 0.000 0.948 145 R CB -0.298 30.005 30.300 0.005 0.000 0.845 145 R HN 0.149 nan 8.270 nan 0.000 0.430 146 A N 1.852 124.426 122.820 -0.409 0.000 1.892 146 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 146 A C 2.053 179.450 177.584 -0.312 0.000 1.188 146 A CA 1.973 53.531 52.037 -0.798 0.000 0.631 146 A CB -0.473 17.680 19.000 -1.412 0.000 0.822 146 A HN 0.391 nan 8.150 nan 0.000 0.447 147 K N -0.763 119.510 120.400 -0.210 0.000 2.074 147 K HA -0.185 4.135 4.320 -0.000 0.000 0.209 147 K C 2.309 178.896 176.600 -0.023 0.000 1.048 147 K CA 1.590 57.855 56.287 -0.037 0.000 0.926 147 K CB -0.265 32.207 32.500 -0.048 0.000 0.713 147 K HN 0.426 nan 8.250 nan 0.000 0.444 148 R N 0.631 121.085 120.500 -0.076 0.000 2.073 148 R HA -0.110 4.230 4.340 -0.000 0.000 0.234 148 R C 2.402 178.773 176.300 0.118 0.000 1.134 148 R CA 1.391 57.428 56.100 -0.105 0.000 0.952 148 R CB -0.506 29.587 30.300 -0.344 0.000 0.850 148 R HN 0.028 nan 8.270 nan 0.000 0.433 149 V N 1.343 121.387 119.914 0.217 0.000 2.343 149 V HA -0.226 3.894 4.120 -0.000 0.000 0.247 149 V C 2.258 178.508 176.094 0.260 0.000 1.051 149 V CA 1.664 64.160 62.300 0.327 0.000 1.036 149 V CB -0.375 31.737 31.823 0.482 0.000 0.654 149 V HN 0.269 nan 8.190 nan 0.000 0.451 150 I N -0.081 120.638 120.570 0.248 0.000 2.286 150 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 150 I C 2.521 178.708 176.117 0.116 0.000 1.115 150 I CA 1.761 63.188 61.300 0.211 0.000 1.392 150 I CB -0.563 37.560 38.000 0.205 0.000 1.065 150 I HN 0.290 nan 8.210 nan 0.000 0.418 151 T N -0.141 114.464 114.554 0.084 0.000 2.821 151 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 151 T C 1.908 176.609 174.700 0.002 0.000 1.046 151 T CA 1.917 64.040 62.100 0.039 0.000 1.139 151 T CB -0.231 68.652 68.868 0.026 0.000 0.871 151 T HN 0.374 nan 8.240 nan 0.000 0.454 152 T N 2.183 116.757 114.554 0.034 0.000 2.777 152 T HA -0.005 4.345 4.350 -0.000 0.000 0.266 152 T C 1.837 176.435 174.700 -0.170 0.000 1.040 152 T CA 0.684 62.750 62.100 -0.056 0.000 1.141 152 T CB -0.375 68.515 68.868 0.037 0.000 0.868 152 T HN 0.090 nan 8.240 nan 0.000 0.444 153 L N 1.071 122.245 121.223 -0.082 0.000 2.093 153 L HA 0.110 4.450 4.340 -0.000 0.000 0.208 153 L C 2.503 179.249 176.870 -0.207 0.000 1.085 153 L CA 1.632 56.400 54.840 -0.120 0.000 0.755 153 L CB -0.511 41.573 42.059 0.042 0.000 0.904 153 L HN 0.062 nan 8.230 nan 0.000 0.435 154 R N -1.195 119.257 120.500 -0.079 0.000 2.066 154 R HA -0.132 4.208 4.340 -0.000 0.000 0.232 154 R C 2.075 178.243 176.300 -0.220 0.000 1.131 154 R CA 1.934 58.013 56.100 -0.036 0.000 0.955 154 R CB -0.262 30.069 30.300 0.052 0.000 0.851 154 R HN 0.588 nan 8.270 nan 0.000 0.432 155 T N -4.007 110.415 114.554 -0.221 0.000 3.051 155 T HA 0.173 4.523 4.350 -0.000 0.000 0.255 155 T C 1.301 175.786 174.700 -0.358 0.000 1.085 155 T CA 0.590 62.547 62.100 -0.238 0.000 1.109 155 T CB 0.499 69.290 68.868 -0.128 0.000 0.921 155 T HN 0.427 nan 8.240 nan 0.000 0.488 156 G N 1.680 110.213 108.800 -0.445 0.000 2.160 156 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.251 156 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.251 156 G C 0.231 174.889 174.900 -0.403 0.000 1.008 156 G CA 0.809 45.624 45.100 -0.475 0.000 0.724 156 G HN 1.289 nan 8.290 nan 0.000 0.514 157 T N -4.661 109.684 114.554 -0.348 0.000 2.907 157 T HA 0.589 4.939 4.350 -0.000 0.000 0.290 157 T C 0.325 174.858 174.700 -0.279 0.000 1.066 157 T CA -0.524 61.405 62.100 -0.284 0.000 1.012 157 T CB 1.375 70.186 68.868 -0.096 0.000 1.184 157 T HN 0.306 nan 8.240 nan 0.000 0.522 158 W N 0.365 121.683 121.300 0.031 0.000 3.325 158 W HA 0.241 4.902 4.660 0.001 0.000 0.370 158 W C 0.888 177.488 176.519 0.135 0.000 1.169 158 W CA -0.590 56.814 57.345 0.099 0.000 1.874 158 W CB 0.109 29.603 29.460 0.056 0.000 1.076 158 W HN 0.737 nan 8.180 nan 0.000 0.684 159 D N 0.964 121.503 120.400 0.233 0.000 2.149 159 D HA -0.246 4.394 4.640 -0.000 0.000 0.194 159 D C 2.199 178.577 176.300 0.130 0.000 1.001 159 D CA 1.844 55.935 54.000 0.152 0.000 0.849 159 D CB -0.654 40.190 40.800 0.073 0.000 0.939 159 D HN 0.217 nan 8.370 nan 0.000 0.449 160 A N -0.560 122.333 122.820 0.122 0.000 2.172 160 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 160 A C 1.336 178.814 177.584 -0.176 0.000 1.154 160 A CA 0.785 52.792 52.037 -0.051 0.000 0.701 160 A CB -0.547 18.375 19.000 -0.131 0.000 0.789 160 A HN 0.282 nan 8.150 nan 0.000 0.465 161 Y N -0.302 120.079 120.300 0.135 0.000 2.467 161 Y HA 0.228 4.778 4.550 -0.000 0.000 0.250 161 Y C 0.895 176.831 175.900 0.060 0.000 1.155 161 Y CA 0.020 58.184 58.100 0.107 0.000 1.249 161 Y CB 0.356 38.907 38.460 0.151 0.000 1.146 161 Y HN 0.161 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.505 120.400 0.175 0.000 2.780 162 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 162 K CA 0.000 56.349 56.287 0.104 0.000 0.838 162 K CB 0.000 32.562 32.500 0.104 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543