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 1e7d_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLLTGKLYKE EKQKFYDAQN GKCLICQREL NPDVQANHLD HDHELNGPKA DATA SEQUENCE GKVRGLLCNL CNAAEGQMKH KFNRSGLKGQ GVDYLEWLEN LLTYLKSDYT DATA SEQUENCE QNNIHPNFVG DKSKEFSRLG KEEMMAEMLQ RGFEYNESDT KTQLIASFKK DATA SEQUENCE QLRKSLK 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 0.000 176.323 176.300 0.038 0.000 1.140 1 M CA 0.000 55.318 55.300 0.029 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 L N 2.484 123.727 121.223 0.033 0.000 2.615 2 L HA 0.276 4.617 4.340 0.000 0.000 0.271 2 L C -0.939 175.957 176.870 0.043 0.000 1.183 2 L CA 0.509 55.370 54.840 0.035 0.000 0.933 2 L CB -0.014 42.058 42.059 0.022 0.000 1.199 2 L HN 0.620 nan 8.230 nan 0.000 0.487 3 L N 5.959 127.221 121.223 0.066 0.000 2.433 3 L HA 0.201 4.541 4.340 0.000 0.000 0.284 3 L C 0.703 177.628 176.870 0.093 0.000 1.120 3 L CA -0.144 54.754 54.840 0.097 0.000 0.879 3 L CB -0.221 41.930 42.059 0.153 0.000 1.232 3 L HN 0.778 nan 8.230 nan 0.000 0.454 4 T N -0.242 114.347 114.554 0.059 0.000 2.875 4 T HA 0.534 4.884 4.350 0.000 0.000 0.284 4 T C 1.337 176.063 174.700 0.043 0.000 0.995 4 T CA -0.037 62.079 62.100 0.027 0.000 1.060 4 T CB 1.901 70.774 68.868 0.008 0.000 0.967 4 T HN 0.718 nan 8.240 nan 0.000 0.476 5 G N 3.884 112.688 108.800 0.006 0.000 2.860 5 G HA2 -0.478 3.482 3.960 0.000 0.000 0.347 5 G HA3 -0.478 3.482 3.960 0.000 0.000 0.347 5 G C 1.236 176.181 174.900 0.076 0.000 1.146 5 G CA 1.520 46.631 45.100 0.018 0.000 1.064 5 G HN 0.925 nan 8.290 nan 0.000 0.857 6 K N 0.158 120.587 120.400 0.049 0.000 2.032 6 K HA -0.142 4.178 4.320 0.000 0.000 0.218 6 K C 2.697 179.335 176.600 0.063 0.000 1.054 6 K CA 1.924 58.239 56.287 0.048 0.000 0.941 6 K CB -0.473 32.043 32.500 0.027 0.000 0.720 6 K HN 0.462 nan 8.250 nan 0.000 0.449 7 L N -0.397 120.866 121.223 0.067 0.000 2.191 7 L HA -0.178 4.162 4.340 0.000 0.000 0.212 7 L C 2.483 179.407 176.870 0.090 0.000 1.103 7 L CA 0.922 55.800 54.840 0.062 0.000 0.769 7 L CB -0.410 41.680 42.059 0.052 0.000 0.908 7 L HN 0.212 nan 8.230 nan 0.000 0.438 8 Y N 0.580 120.878 120.300 -0.004 0.000 2.373 8 Y HA -0.137 4.413 4.550 0.000 0.000 0.293 8 Y C 2.408 178.310 175.900 0.003 0.000 1.129 8 Y CA 1.307 59.405 58.100 -0.003 0.000 1.226 8 Y CB 0.064 38.513 38.460 -0.018 0.000 1.000 8 Y HN -0.027 nan 8.280 nan 0.000 0.549 9 K N -0.044 120.423 120.400 0.112 0.000 2.305 9 K HA -0.071 4.249 4.320 0.000 0.000 0.199 9 K C 1.672 178.255 176.600 -0.028 0.000 1.047 9 K CA 1.105 57.408 56.287 0.026 0.000 0.976 9 K CB 0.100 32.648 32.500 0.080 0.000 0.765 9 K HN 0.416 nan 8.250 nan 0.000 0.474 10 E N 0.243 120.434 120.200 -0.015 0.000 2.216 10 E HA -0.171 4.179 4.350 0.000 0.000 0.192 10 E C 1.621 178.196 176.600 -0.042 0.000 0.988 10 E CA 0.789 57.174 56.400 -0.024 0.000 0.834 10 E CB 0.239 29.931 29.700 -0.014 0.000 0.772 10 E HN 0.216 nan 8.360 nan 0.000 0.479 11 E N 1.262 121.424 120.200 -0.062 0.000 2.112 11 E HA -0.096 4.255 4.350 0.000 0.000 0.190 11 E C 1.666 178.281 176.600 0.025 0.000 0.979 11 E CA 0.844 57.215 56.400 -0.048 0.000 0.814 11 E CB 0.207 29.893 29.700 -0.024 0.000 0.762 11 E HN -0.011 nan 8.360 nan 0.000 0.460 12 K N -0.054 120.314 120.400 -0.053 0.000 2.063 12 K HA -0.247 4.073 4.320 0.000 0.000 0.208 12 K C 2.239 178.900 176.600 0.102 0.000 1.048 12 K CA 1.718 58.004 56.287 -0.001 0.000 0.928 12 K CB -0.075 32.357 32.500 -0.114 0.000 0.713 12 K HN 0.054 nan 8.250 nan 0.000 0.442 13 Q N 1.279 121.101 119.800 0.037 0.000 2.049 13 Q HA -0.109 4.231 4.340 0.000 0.000 0.198 13 Q C 1.546 177.601 176.000 0.091 0.000 0.971 13 Q CA 1.683 57.518 55.803 0.054 0.000 0.833 13 Q CB 0.123 28.852 28.738 -0.014 0.000 0.896 13 Q HN 0.122 nan 8.270 nan 0.000 0.434 14 K N -0.519 119.888 120.400 0.010 0.000 2.000 14 K HA -0.199 4.122 4.320 0.000 0.000 0.218 14 K C 1.959 178.538 176.600 -0.034 0.000 1.053 14 K CA 1.796 58.044 56.287 -0.066 0.000 0.946 14 K CB -0.487 31.892 32.500 -0.201 0.000 0.723 14 K HN 0.173 nan 8.250 nan 0.000 0.446 15 F N 0.244 120.211 119.950 0.028 0.000 2.091 15 F HA -0.258 4.270 4.527 0.001 0.000 0.299 15 F C 2.460 178.283 175.800 0.037 0.000 1.103 15 F CA 1.392 59.405 58.000 0.022 0.000 1.228 15 F CB -0.952 38.051 39.000 0.005 0.000 0.984 15 F HN 0.133 nan 8.300 nan 0.000 0.477 16 Y N 1.160 121.556 120.300 0.161 0.000 2.114 16 Y HA -0.304 4.246 4.550 0.000 0.000 0.282 16 Y C 2.292 178.229 175.900 0.061 0.000 1.165 16 Y CA 2.129 60.281 58.100 0.086 0.000 1.148 16 Y CB -0.605 37.884 38.460 0.048 0.000 0.972 16 Y HN 0.033 nan 8.280 nan 0.000 0.504 17 D N -0.124 120.411 120.400 0.224 0.000 2.117 17 D HA -0.140 4.500 4.640 0.000 0.000 0.198 17 D C 2.268 178.578 176.300 0.017 0.000 0.982 17 D CA 1.452 55.527 54.000 0.126 0.000 0.828 17 D CB -0.522 40.353 40.800 0.126 0.000 0.967 17 D HN 0.482 nan 8.370 nan 0.000 0.464 18 A N 0.612 123.445 122.820 0.022 0.000 2.015 18 A HA -0.165 4.155 4.320 0.000 0.000 0.219 18 A C 1.831 179.424 177.584 0.015 0.000 1.163 18 A CA 1.123 53.169 52.037 0.016 0.000 0.646 18 A CB -0.384 18.627 19.000 0.018 0.000 0.806 18 A HN 0.195 nan 8.150 nan 0.000 0.448 19 Q N -0.544 119.250 119.800 -0.010 0.000 2.247 19 Q HA 0.116 4.457 4.340 0.000 0.000 0.205 19 Q C -0.624 175.287 176.000 -0.148 0.000 0.896 19 Q CA -0.117 55.650 55.803 -0.059 0.000 0.950 19 Q CB -0.172 28.536 28.738 -0.050 0.000 1.054 19 Q HN 0.775 nan 8.270 nan 0.000 0.482 20 N N 0.478 119.084 118.700 -0.157 0.000 2.702 20 N HA -0.260 4.480 4.740 0.000 0.000 0.255 20 N C 0.448 175.788 175.510 -0.283 0.000 0.983 20 N CA 0.328 53.278 53.050 -0.167 0.000 0.768 20 N CB -1.308 37.130 38.487 -0.082 0.000 0.918 20 N HN 0.553 nan 8.380 nan 0.000 0.540 21 G N -1.175 107.237 108.800 -0.646 0.000 2.225 21 G HA2 -0.389 3.572 3.960 0.000 0.000 0.267 21 G HA3 -0.389 3.572 3.960 0.000 0.000 0.267 21 G C -0.013 174.667 174.900 -0.367 0.000 1.024 21 G CA 0.844 45.403 45.100 -0.902 0.000 0.784 21 G HN 0.558 nan 8.290 nan 0.000 0.507 22 K N -1.147 119.102 120.400 -0.251 0.000 2.221 22 K HA 0.559 4.879 4.320 0.000 0.000 0.243 22 K C 0.167 176.717 176.600 -0.083 0.000 0.968 22 K CA -0.688 55.529 56.287 -0.118 0.000 0.846 22 K CB 2.006 34.456 32.500 -0.083 0.000 1.141 22 K HN 0.214 nan 8.250 nan 0.000 0.434 23 C N 3.189 122.464 119.300 -0.043 0.000 2.435 23 C HA 0.269 4.729 4.460 0.000 0.000 0.375 23 C C 1.641 176.611 174.990 -0.034 0.000 1.281 23 C CA -0.552 58.448 59.018 -0.029 0.000 1.963 23 C CB -1.002 26.733 27.740 -0.009 0.000 2.490 23 C HN 0.820 nan 8.230 nan 0.000 0.557 24 L N 5.708 126.908 121.223 -0.039 0.000 2.622 24 L HA 0.033 4.373 4.340 0.000 0.000 0.233 24 L C 1.386 178.238 176.870 -0.031 0.000 1.156 24 L CA 0.950 55.768 54.840 -0.037 0.000 0.866 24 L CB -0.415 41.617 42.059 -0.045 0.000 0.980 24 L HN 0.745 nan 8.230 nan 0.000 0.448 25 I N -1.921 118.633 120.570 -0.026 0.000 4.244 25 I HA -0.066 4.104 4.170 0.000 0.000 0.318 25 I C 2.106 178.214 176.117 -0.016 0.000 1.282 25 I CA 0.207 61.494 61.300 -0.022 0.000 1.276 25 I CB 0.210 38.198 38.000 -0.020 0.000 1.183 25 I HN 0.345 nan 8.210 nan 0.000 0.431 26 C N -0.956 118.336 119.300 -0.014 0.000 2.791 26 C HA 0.299 4.759 4.460 0.000 0.000 0.288 26 C C 1.341 176.324 174.990 -0.012 0.000 1.271 26 C CA -0.275 58.737 59.018 -0.009 0.000 1.726 26 C CB 0.032 27.770 27.740 -0.004 0.000 2.145 26 C HN 0.548 nan 8.230 nan 0.000 0.572 27 Q N 0.335 120.125 119.800 -0.016 0.000 2.502 27 Q HA -0.144 4.196 4.340 0.000 0.000 0.273 27 Q C -0.219 175.772 176.000 -0.014 0.000 1.127 27 Q CA 1.008 56.800 55.803 -0.018 0.000 0.952 27 Q CB -1.364 27.364 28.738 -0.017 0.000 1.333 27 Q HN 0.799 nan 8.270 nan 0.000 0.494 28 R N 0.816 121.310 120.500 -0.010 0.000 2.668 28 R HA 0.383 4.723 4.340 0.000 0.000 0.279 28 R C 0.165 176.463 176.300 -0.004 0.000 0.976 28 R CA -0.700 55.398 56.100 -0.004 0.000 0.978 28 R CB 0.932 31.234 30.300 0.003 0.000 1.133 28 R HN 0.383 nan 8.270 nan 0.000 0.484 29 E N 2.419 122.621 120.200 0.004 0.000 2.481 29 E HA -0.042 4.308 4.350 0.000 0.000 0.263 29 E C -0.300 176.318 176.600 0.030 0.000 0.992 29 E CA -0.012 56.394 56.400 0.010 0.000 0.938 29 E CB 0.466 30.185 29.700 0.031 0.000 0.933 29 E HN 0.318 nan 8.360 nan 0.000 0.453 30 L N 2.129 123.372 121.223 0.035 0.000 2.473 30 L HA -0.003 4.337 4.340 0.000 0.000 0.265 30 L C 1.055 178.023 176.870 0.162 0.000 1.243 30 L CA -0.307 54.598 54.840 0.108 0.000 0.822 30 L CB 0.050 42.200 42.059 0.151 0.000 1.101 30 L HN 0.683 nan 8.230 nan 0.000 0.507 31 N N 1.642 120.436 118.700 0.158 0.000 2.442 31 N HA 0.082 4.823 4.740 0.000 0.000 0.265 31 N C -1.717 173.870 175.510 0.129 0.000 1.138 31 N CA -1.743 51.377 53.050 0.116 0.000 0.956 31 N CB 1.218 39.750 38.487 0.075 0.000 1.067 31 N HN 0.222 nan 8.380 nan 0.000 0.474 32 P HA -0.202 nan 4.420 nan 0.000 0.218 32 P C 0.030 177.283 177.300 -0.078 0.000 1.152 32 P CA 1.203 64.327 63.100 0.039 0.000 0.857 32 P CB 0.032 31.755 31.700 0.038 0.000 0.787 33 D N 0.090 120.464 120.400 -0.042 0.000 2.482 33 D HA -0.001 4.639 4.640 0.000 0.000 0.244 33 D C 1.335 177.590 176.300 -0.076 0.000 1.242 33 D CA 0.013 53.978 54.000 -0.058 0.000 1.097 33 D CB -0.252 40.539 40.800 -0.015 0.000 1.109 33 D HN -0.197 nan 8.370 nan 0.000 0.510 34 V N 3.315 123.115 119.914 -0.190 0.000 2.277 34 V HA -0.308 3.813 4.120 0.000 0.000 0.253 34 V C 2.231 178.288 176.094 -0.061 0.000 1.067 34 V CA 1.712 63.887 62.300 -0.208 0.000 1.047 34 V CB -0.430 31.183 31.823 -0.350 0.000 0.649 34 V HN 0.566 nan 8.190 nan 0.000 0.447 35 Q N -0.641 119.132 119.800 -0.045 0.000 2.444 35 Q HA 0.170 4.510 4.340 0.000 0.000 0.206 35 Q C 2.083 178.099 176.000 0.027 0.000 0.948 35 Q CA 0.999 56.799 55.803 -0.005 0.000 0.946 35 Q CB -0.252 28.488 28.738 0.004 0.000 1.027 35 Q HN 0.701 nan 8.270 nan 0.000 0.513 36 A N 0.945 123.783 122.820 0.029 0.000 2.208 36 A HA -0.005 4.315 4.320 0.000 0.000 0.209 36 A C 0.878 178.505 177.584 0.073 0.000 1.161 36 A CA -0.017 52.049 52.037 0.049 0.000 0.782 36 A CB 0.004 19.027 19.000 0.039 0.000 0.816 36 A HN 0.244 nan 8.150 nan 0.000 0.477 37 N N -0.196 118.550 118.700 0.076 0.000 2.413 37 N HA 0.105 4.845 4.740 0.000 0.000 0.266 37 N C -0.782 174.798 175.510 0.116 0.000 1.238 37 N CA -0.313 52.801 53.050 0.106 0.000 0.972 37 N CB 0.302 38.861 38.487 0.120 0.000 1.210 37 N HN 0.391 nan 8.380 nan 0.000 0.547 38 H N 1.065 120.160 119.070 0.043 0.000 2.541 38 H HA 0.180 4.737 4.556 0.001 0.000 0.316 38 H C -0.797 174.545 175.328 0.023 0.000 1.043 38 H CA -0.727 55.350 56.048 0.049 0.000 1.232 38 H CB 0.921 30.715 29.762 0.053 0.000 1.406 38 H HN 0.304 nan 8.280 nan 0.000 0.469 39 L N 6.288 127.250 121.223 -0.433 0.000 2.536 39 L HA 0.061 4.402 4.340 0.000 0.000 0.282 39 L C -0.079 176.590 176.870 -0.335 0.000 1.147 39 L CA -0.032 54.607 54.840 -0.335 0.000 0.936 39 L CB -0.224 41.638 42.059 -0.328 0.000 1.279 39 L HN 0.607 nan 8.230 nan 0.000 0.461 40 D N 4.221 124.598 120.400 -0.038 0.000 2.389 40 D HA 0.203 4.843 4.640 0.000 0.000 0.247 40 D C -0.547 175.847 176.300 0.156 0.000 1.128 40 D CA 0.441 54.542 54.000 0.168 0.000 0.884 40 D CB 0.403 41.255 40.800 0.087 0.000 1.194 40 D HN 0.624 nan 8.370 nan 0.000 0.441 41 H N 1.184 120.282 119.070 0.046 0.000 3.046 41 H HA 0.275 4.832 4.556 0.001 0.000 0.363 41 H C -1.111 174.246 175.328 0.048 0.000 1.203 41 H CA -0.977 55.101 56.048 0.050 0.000 1.169 41 H CB 0.861 30.680 29.762 0.095 0.000 1.851 41 H HN 0.301 nan 8.280 nan 0.000 0.546 42 D N 0.791 121.193 120.400 0.003 0.000 2.424 42 D HA -0.009 4.631 4.640 0.000 0.000 0.244 42 D C 0.603 176.929 176.300 0.043 0.000 1.134 42 D CA 0.260 54.237 54.000 -0.039 0.000 0.881 42 D CB 0.604 41.428 40.800 0.040 0.000 1.191 42 D HN 0.702 nan 8.370 nan 0.000 0.445 43 H N 1.917 120.931 119.070 -0.092 0.000 2.535 43 H HA 0.046 4.602 4.556 0.000 0.000 0.273 43 H C 0.456 175.787 175.328 0.006 0.000 0.983 43 H CA -0.130 55.883 56.048 -0.057 0.000 1.238 43 H CB 0.716 30.432 29.762 -0.076 0.000 1.412 43 H HN 0.464 nan 8.280 nan 0.000 0.562 44 E N 0.760 121.039 120.200 0.130 0.000 2.461 44 E HA -0.077 4.273 4.350 0.000 0.000 0.263 44 E C 0.602 177.250 176.600 0.080 0.000 1.143 44 E CA 0.027 56.479 56.400 0.086 0.000 0.994 44 E CB 0.823 30.564 29.700 0.069 0.000 0.973 44 E HN 0.345 nan 8.360 nan 0.000 0.457 45 L N 0.875 122.132 121.223 0.056 0.000 2.642 45 L HA 0.139 4.479 4.340 0.000 0.000 0.233 45 L C 0.186 177.083 176.870 0.044 0.000 1.077 45 L CA 0.022 54.892 54.840 0.050 0.000 0.879 45 L CB 0.258 42.338 42.059 0.035 0.000 1.151 45 L HN 0.319 nan 8.230 nan 0.000 0.495 46 N N 1.165 119.889 118.700 0.041 0.000 2.446 46 N HA 0.568 5.308 4.740 0.000 0.000 0.265 46 N C 0.049 175.582 175.510 0.039 0.000 0.975 46 N CA 0.450 53.521 53.050 0.035 0.000 0.928 46 N CB 2.076 40.580 38.487 0.029 0.000 1.160 46 N HN 0.226 nan 8.380 nan 0.000 0.495 47 G N 2.576 111.399 108.800 0.038 0.000 2.343 47 G HA2 -0.116 3.845 3.960 0.000 0.000 0.562 47 G HA3 -0.116 3.845 3.960 0.000 0.000 0.562 47 G C -2.281 172.644 174.900 0.042 0.000 1.269 47 G CA -0.692 44.431 45.100 0.038 0.000 1.011 47 G HN 0.322 nan 8.290 nan 0.000 0.498 48 P HA 0.164 nan 4.420 nan 0.000 0.231 48 P C 1.142 178.472 177.300 0.050 0.000 1.168 48 P CA 0.889 64.015 63.100 0.042 0.000 0.779 48 P CB 0.149 31.872 31.700 0.037 0.000 0.844 49 K N -0.369 120.062 120.400 0.053 0.000 2.404 49 K HA 0.287 4.608 4.320 0.000 0.000 0.194 49 K C 0.737 177.380 176.600 0.072 0.000 1.023 49 K CA -0.211 56.111 56.287 0.059 0.000 1.094 49 K CB 0.228 32.761 32.500 0.055 0.000 0.841 49 K HN 0.033 nan 8.250 nan 0.000 0.523 50 A N 0.548 123.411 122.820 0.072 0.000 2.409 50 A HA 0.475 4.795 4.320 0.000 0.000 0.262 50 A C 1.161 178.806 177.584 0.101 0.000 1.113 50 A CA 0.455 52.542 52.037 0.084 0.000 0.790 50 A CB -0.095 18.946 19.000 0.069 0.000 1.046 50 A HN 0.442 nan 8.150 nan 0.000 0.496 51 G N 1.654 110.538 108.800 0.140 0.000 2.212 51 G HA2 -0.224 3.737 3.960 0.000 0.000 0.266 51 G HA3 -0.224 3.737 3.960 0.000 0.000 0.266 51 G C 0.335 175.351 174.900 0.193 0.000 0.978 51 G CA 0.594 45.798 45.100 0.173 0.000 0.632 51 G HN 0.707 nan 8.290 nan 0.000 0.537 52 K N 0.899 121.398 120.400 0.164 0.000 2.276 52 K HA 0.468 4.788 4.320 0.000 0.000 0.283 52 K C 0.646 177.353 176.600 0.178 0.000 1.044 52 K CA -0.460 55.914 56.287 0.146 0.000 0.944 52 K CB 1.982 34.546 32.500 0.108 0.000 1.012 52 K HN 0.099 nan 8.250 nan 0.000 0.472 53 V N 5.012 125.031 119.914 0.175 0.000 2.529 53 V HA 0.034 4.155 4.120 0.000 0.000 0.292 53 V C 1.631 177.777 176.094 0.087 0.000 1.028 53 V CA 0.385 62.781 62.300 0.160 0.000 1.074 53 V CB 0.450 32.386 31.823 0.189 0.000 0.958 53 V HN 0.700 nan 8.190 nan 0.000 0.481 54 R N 2.814 123.291 120.500 -0.037 0.000 2.195 54 R HA 0.440 4.780 4.340 0.000 0.000 0.197 54 R C 0.844 176.902 176.300 -0.403 0.000 0.990 54 R CA 0.648 56.679 56.100 -0.115 0.000 1.048 54 R CB 0.725 30.984 30.300 -0.069 0.000 0.997 54 R HN 0.904 nan 8.270 nan 0.000 0.502 55 G N 0.305 108.695 108.800 -0.683 0.000 2.327 55 G HA2 0.217 4.177 3.960 0.000 0.000 0.291 55 G HA3 0.217 4.177 3.960 0.000 0.000 0.291 55 G C -2.377 172.135 174.900 -0.647 0.000 1.290 55 G CA -0.916 43.458 45.100 -1.209 0.000 0.857 55 G HN -0.024 nan 8.290 nan 0.000 0.520 56 L N 0.340 121.302 121.223 -0.434 0.000 2.313 56 L HA 0.894 5.234 4.340 0.000 0.000 0.283 56 L C -0.515 176.330 176.870 -0.043 0.000 1.013 56 L CA -0.576 54.188 54.840 -0.127 0.000 0.816 56 L CB 1.144 43.219 42.059 0.027 0.000 1.236 56 L HN 0.575 nan 8.230 nan 0.000 0.419 57 L N 3.565 124.808 121.223 0.033 0.000 2.327 57 L HA 0.606 4.946 4.340 0.000 0.000 0.258 57 L C -0.336 176.579 176.870 0.074 0.000 1.024 57 L CA -1.096 53.769 54.840 0.041 0.000 0.825 57 L CB 1.983 44.069 42.059 0.045 0.000 1.386 57 L HN 0.742 nan 8.230 nan 0.000 0.417 58 C N -1.352 117.975 119.300 0.046 0.000 2.595 58 C HA 0.247 4.707 4.460 0.000 0.000 0.384 58 C C 1.573 176.587 174.990 0.039 0.000 1.289 58 C CA -0.651 58.398 59.018 0.050 0.000 2.372 58 C CB 0.397 28.157 27.740 0.034 0.000 2.593 58 C HN 0.819 nan 8.230 nan 0.000 0.639 59 N N 0.571 119.295 118.700 0.040 0.000 2.309 59 N HA -0.075 4.665 4.740 0.000 0.000 0.182 59 N C 1.663 177.164 175.510 -0.015 0.000 1.018 59 N CA 1.171 54.228 53.050 0.011 0.000 0.876 59 N CB -0.185 38.321 38.487 0.031 0.000 0.972 59 N HN 0.755 nan 8.380 nan 0.000 0.434 60 L N 0.101 121.323 121.223 -0.001 0.000 1.994 60 L HA -0.147 4.193 4.340 0.000 0.000 0.208 60 L C 2.432 179.293 176.870 -0.015 0.000 1.071 60 L CA 1.052 55.889 54.840 -0.005 0.000 0.745 60 L CB -0.942 41.120 42.059 0.004 0.000 0.892 60 L HN 0.177 nan 8.230 nan 0.000 0.431 61 C N 0.026 119.318 119.300 -0.014 0.000 2.422 61 C HA -0.138 4.322 4.460 0.000 0.000 0.279 61 C C 2.638 177.602 174.990 -0.043 0.000 1.305 61 C CA 1.312 60.318 59.018 -0.019 0.000 1.757 61 C CB -1.291 26.442 27.740 -0.012 0.000 1.962 61 C HN 0.605 nan 8.230 nan 0.000 0.499 62 N N 0.851 119.502 118.700 -0.081 0.000 2.250 62 N HA -0.016 4.725 4.740 0.000 0.000 0.181 62 N C 1.696 177.118 175.510 -0.146 0.000 1.017 62 N CA 1.316 54.264 53.050 -0.170 0.000 0.866 62 N CB -0.170 38.086 38.487 -0.386 0.000 0.985 62 N HN 0.377 nan 8.380 nan 0.000 0.429 63 A N 0.548 123.308 122.820 -0.099 0.000 1.858 63 A HA 0.030 4.351 4.320 0.000 0.000 0.216 63 A C 2.352 179.922 177.584 -0.022 0.000 1.190 63 A CA 1.845 53.850 52.037 -0.054 0.000 0.617 63 A CB -1.355 17.625 19.000 -0.032 0.000 0.827 63 A HN 0.430 nan 8.150 nan 0.000 0.443 64 A N -0.476 122.337 122.820 -0.012 0.000 1.877 64 A HA -0.187 4.133 4.320 0.000 0.000 0.216 64 A C 2.118 179.718 177.584 0.027 0.000 1.186 64 A CA 1.877 53.923 52.037 0.014 0.000 0.620 64 A CB -0.506 18.503 19.000 0.016 0.000 0.822 64 A HN 0.591 nan 8.150 nan 0.000 0.443 65 E N 0.172 120.377 120.200 0.007 0.000 2.051 65 E HA -0.136 4.214 4.350 0.000 0.000 0.192 65 E C 2.095 178.708 176.600 0.022 0.000 0.991 65 E CA 1.541 57.955 56.400 0.023 0.000 0.799 65 E CB -0.598 29.095 29.700 -0.012 0.000 0.748 65 E HN 0.439 nan 8.360 nan 0.000 0.449 66 G N 0.734 109.520 108.800 -0.024 0.000 2.448 66 G HA2 -0.215 3.746 3.960 0.000 0.000 0.218 66 G HA3 -0.215 3.746 3.960 0.000 0.000 0.218 66 G C 1.579 176.507 174.900 0.047 0.000 1.135 66 G CA 0.299 45.389 45.100 -0.018 0.000 0.784 66 G HN 0.196 nan 8.290 nan 0.000 0.543 67 Q N 0.030 119.861 119.800 0.051 0.000 2.020 67 Q HA -0.087 4.253 4.340 0.000 0.000 0.202 67 Q C 2.772 178.846 176.000 0.124 0.000 0.982 67 Q CA 1.009 56.866 55.803 0.090 0.000 0.838 67 Q CB -0.476 28.304 28.738 0.070 0.000 0.899 67 Q HN 0.361 nan 8.270 nan 0.000 0.423 68 M N 0.986 120.658 119.600 0.120 0.000 2.115 68 M HA -0.195 4.286 4.480 0.000 0.000 0.258 68 M C 2.142 178.533 176.300 0.150 0.000 1.071 68 M CA 1.535 56.937 55.300 0.171 0.000 1.100 68 M CB -1.295 31.444 32.600 0.231 0.000 1.292 68 M HN 0.034 nan 8.290 nan 0.000 0.415 69 K N -0.205 120.239 120.400 0.073 0.000 2.074 69 K HA -0.232 4.089 4.320 0.000 0.000 0.209 69 K C 1.994 178.573 176.600 -0.036 0.000 1.048 69 K CA 2.007 58.199 56.287 -0.159 0.000 0.926 69 K CB -0.791 31.576 32.500 -0.221 0.000 0.713 69 K HN 0.478 nan 8.250 nan 0.000 0.444 70 H N 0.177 119.226 119.070 -0.035 0.000 2.353 70 H HA 0.007 4.563 4.556 0.000 0.000 0.300 70 H C 1.295 176.604 175.328 -0.030 0.000 1.090 70 H CA 1.885 57.917 56.048 -0.027 0.000 1.327 70 H CB 0.183 29.941 29.762 -0.006 0.000 1.383 70 H HN 0.025 nan 8.280 nan 0.000 0.508 71 K N 0.013 120.375 120.400 -0.064 0.000 2.147 71 K HA -0.127 4.194 4.320 0.000 0.000 0.205 71 K C 2.110 178.628 176.600 -0.136 0.000 1.049 71 K CA 0.872 57.093 56.287 -0.110 0.000 0.936 71 K CB -0.891 31.619 32.500 0.016 0.000 0.722 71 K HN 0.328 nan 8.250 nan 0.000 0.446 72 F N 2.963 122.776 119.950 -0.229 0.000 2.113 72 F HA -0.171 4.356 4.527 -0.000 0.000 0.297 72 F C 1.648 177.250 175.800 -0.330 0.000 1.103 72 F CA 1.303 59.106 58.000 -0.329 0.000 1.248 72 F CB -0.331 38.464 39.000 -0.343 0.000 0.999 72 F HN 0.028 nan 8.300 nan 0.000 0.475 73 N N 0.537 119.043 118.700 -0.323 0.000 2.061 73 N HA -0.183 4.557 4.740 0.000 0.000 0.193 73 N C 1.902 177.175 175.510 -0.395 0.000 1.030 73 N CA 1.456 54.297 53.050 -0.347 0.000 0.856 73 N CB -0.456 37.906 38.487 -0.208 0.000 1.023 73 N HN 0.309 nan 8.380 nan 0.000 0.424 74 R N 0.449 120.703 120.500 -0.411 0.000 2.299 74 R HA 0.090 4.430 4.340 0.000 0.000 0.197 74 R C 1.888 178.015 176.300 -0.289 0.000 0.971 74 R CA 0.471 56.366 56.100 -0.343 0.000 1.030 74 R CB 0.027 30.099 30.300 -0.379 0.000 0.932 74 R HN 0.365 nan 8.270 nan 0.000 0.477 75 S N -1.183 114.303 115.700 -0.357 0.000 2.387 75 S HA -0.012 4.458 4.470 0.000 0.000 0.226 75 S C 1.576 176.001 174.600 -0.291 0.000 1.026 75 S CA 1.139 59.151 58.200 -0.314 0.000 0.972 75 S CB 0.210 63.179 63.200 -0.385 0.000 0.814 75 S HN 0.423 nan 8.310 nan 0.000 0.477 76 G N 0.790 109.377 108.800 -0.355 0.000 2.218 76 G HA2 -0.212 3.748 3.960 0.000 0.000 0.216 76 G HA3 -0.212 3.748 3.960 0.000 0.000 0.216 76 G C 0.695 175.400 174.900 -0.324 0.000 0.994 76 G CA 0.180 45.114 45.100 -0.276 0.000 0.637 76 G HN 0.462 nan 8.290 nan 0.000 0.505 77 L N 0.562 121.487 121.223 -0.497 0.000 2.083 77 L HA 0.045 4.385 4.340 0.000 0.000 0.209 77 L C 2.708 179.306 176.870 -0.454 0.000 1.083 77 L CA 2.117 56.658 54.840 -0.499 0.000 0.752 77 L CB -0.358 41.284 42.059 -0.696 0.000 0.899 77 L HN 0.337 nan 8.230 nan 0.000 0.433 78 K N 0.365 120.358 120.400 -0.678 0.000 2.057 78 K HA -0.143 4.177 4.320 0.000 0.000 0.207 78 K C 1.932 178.433 176.600 -0.164 0.000 1.049 78 K CA 1.501 57.587 56.287 -0.335 0.000 0.931 78 K CB -0.337 31.955 32.500 -0.346 0.000 0.714 78 K HN 0.312 nan 8.250 nan 0.000 0.440 79 G N -0.352 108.334 108.800 -0.189 0.000 2.744 79 G HA2 -0.131 3.829 3.960 0.000 0.000 0.211 79 G HA3 -0.131 3.829 3.960 0.000 0.000 0.211 79 G C 1.172 176.019 174.900 -0.088 0.000 1.143 79 G CA -0.039 44.991 45.100 -0.117 0.000 0.788 79 G HN 0.229 nan 8.290 nan 0.000 0.534 80 Q N -0.345 119.397 119.800 -0.096 0.000 2.392 80 Q HA 0.167 4.507 4.340 0.000 0.000 0.203 80 Q C 1.750 177.739 176.000 -0.019 0.000 0.917 80 Q CA 0.610 56.379 55.803 -0.057 0.000 0.939 80 Q CB 0.563 29.264 28.738 -0.063 0.000 1.063 80 Q HN 0.513 nan 8.270 nan 0.000 0.516 81 G N 0.213 109.005 108.800 -0.013 0.000 2.141 81 G HA2 -0.229 3.731 3.960 0.000 0.000 0.231 81 G HA3 -0.229 3.731 3.960 0.000 0.000 0.231 81 G C 0.088 175.030 174.900 0.070 0.000 0.984 81 G CA 0.226 45.342 45.100 0.026 0.000 0.660 81 G HN 0.189 nan 8.290 nan 0.000 0.525 82 V N 1.229 121.198 119.914 0.093 0.000 2.508 82 V HA 0.380 4.500 4.120 0.000 0.000 0.281 82 V C 0.689 176.958 176.094 0.292 0.000 1.041 82 V CA 0.216 62.632 62.300 0.194 0.000 1.016 82 V CB 1.450 33.418 31.823 0.242 0.000 0.984 82 V HN 0.506 nan 8.190 nan 0.000 0.478 83 D N 3.330 123.869 120.400 0.230 0.000 2.348 83 D HA 0.036 4.677 4.640 0.000 0.000 0.253 83 D C 0.790 177.202 176.300 0.185 0.000 1.161 83 D CA -0.240 53.884 54.000 0.207 0.000 0.876 83 D CB 0.596 41.473 40.800 0.129 0.000 1.160 83 D HN 0.521 nan 8.370 nan 0.000 0.459 84 Y N 4.145 124.368 120.300 -0.130 0.000 2.139 84 Y HA -0.240 4.310 4.550 -0.000 0.000 0.282 84 Y C 1.302 177.070 175.900 -0.219 0.000 1.179 84 Y CA 1.750 59.484 58.100 -0.611 0.000 1.161 84 Y CB -0.213 37.856 38.460 -0.652 0.000 0.970 84 Y HN 0.593 nan 8.280 nan 0.000 0.511 85 L N -0.505 120.626 121.223 -0.152 0.000 2.072 85 L HA -0.167 4.173 4.340 0.000 0.000 0.205 85 L C 2.360 179.173 176.870 -0.095 0.000 1.079 85 L CA 1.567 56.295 54.840 -0.188 0.000 0.752 85 L CB -0.594 41.413 42.059 -0.087 0.000 0.906 85 L HN 0.206 nan 8.230 nan 0.000 0.436 86 E N -0.569 119.630 120.200 -0.002 0.000 2.058 86 E HA -0.284 4.066 4.350 0.000 0.000 0.194 86 E C 1.903 178.530 176.600 0.045 0.000 0.997 86 E CA 1.733 58.150 56.400 0.029 0.000 0.801 86 E CB -0.240 29.504 29.700 0.073 0.000 0.746 86 E HN 0.470 nan 8.360 nan 0.000 0.450 87 W N 1.508 122.745 121.300 -0.105 0.000 2.355 87 W HA -0.167 4.492 4.660 -0.001 0.000 0.309 87 W C 1.868 178.300 176.519 -0.145 0.000 1.206 87 W CA 1.281 58.577 57.345 -0.082 0.000 1.284 87 W CB -0.292 29.160 29.460 -0.014 0.000 1.145 87 W HN -0.013 nan 8.180 nan 0.000 0.502 88 L N 0.436 121.605 121.223 -0.090 0.000 1.970 88 L HA -0.296 4.044 4.340 0.000 0.000 0.212 88 L C 2.579 179.291 176.870 -0.264 0.000 1.071 88 L CA 2.350 57.033 54.840 -0.262 0.000 0.751 88 L CB -1.149 40.692 42.059 -0.364 0.000 0.889 88 L HN 0.126 nan 8.230 nan 0.000 0.432 89 E N 0.226 120.312 120.200 -0.190 0.000 2.068 89 E HA -0.323 4.028 4.350 0.000 0.000 0.207 89 E C 1.943 178.453 176.600 -0.150 0.000 1.032 89 E CA 2.100 58.416 56.400 -0.140 0.000 0.839 89 E CB -0.154 29.490 29.700 -0.094 0.000 0.758 89 E HN 0.379 nan 8.360 nan 0.000 0.457 90 N N 0.167 118.763 118.700 -0.174 0.000 2.149 90 N HA -0.179 4.561 4.740 0.000 0.000 0.188 90 N C 1.948 177.298 175.510 -0.266 0.000 1.019 90 N CA 1.366 54.302 53.050 -0.191 0.000 0.857 90 N CB -0.351 38.024 38.487 -0.187 0.000 0.997 90 N HN 0.288 nan 8.380 nan 0.000 0.426 91 L N 0.766 121.709 121.223 -0.466 0.000 2.027 91 L HA -0.027 4.314 4.340 0.000 0.000 0.206 91 L C 2.158 178.925 176.870 -0.172 0.000 1.074 91 L CA 1.171 55.738 54.840 -0.455 0.000 0.745 91 L CB -0.728 40.815 42.059 -0.860 0.000 0.898 91 L HN 0.063 nan 8.230 nan 0.000 0.433 92 L N -0.418 120.705 121.223 -0.167 0.000 2.083 92 L HA -0.189 4.151 4.340 0.000 0.000 0.209 92 L C 2.568 179.405 176.870 -0.055 0.000 1.083 92 L CA 2.431 57.215 54.840 -0.094 0.000 0.752 92 L CB -0.884 41.117 42.059 -0.097 0.000 0.899 92 L HN 0.643 nan 8.230 nan 0.000 0.433 93 T N -3.419 111.106 114.554 -0.048 0.000 2.821 93 T HA -0.280 4.070 4.350 0.000 0.000 0.267 93 T C 1.849 176.562 174.700 0.021 0.000 1.046 93 T CA 1.562 63.651 62.100 -0.019 0.000 1.139 93 T CB -0.967 67.891 68.868 -0.016 0.000 0.871 93 T HN 0.518 nan 8.240 nan 0.000 0.454 94 Y N 1.824 122.076 120.300 -0.080 0.000 2.243 94 Y HA 0.271 4.821 4.550 -0.001 0.000 0.293 94 Y C 2.021 177.932 175.900 0.018 0.000 1.124 94 Y CA 0.667 58.739 58.100 -0.046 0.000 1.159 94 Y CB -0.403 37.999 38.460 -0.096 0.000 1.008 94 Y HN 0.122 nan 8.280 nan 0.000 0.527 95 L N 0.265 121.431 121.223 -0.095 0.000 2.362 95 L HA -0.151 4.190 4.340 0.000 0.000 0.219 95 L C 1.696 178.540 176.870 -0.043 0.000 1.134 95 L CA 1.405 56.189 54.840 -0.092 0.000 0.807 95 L CB -0.296 41.758 42.059 -0.008 0.000 0.927 95 L HN 0.221 nan 8.230 nan 0.000 0.447 96 K N -1.121 119.239 120.400 -0.066 0.000 2.361 96 K HA 0.121 4.442 4.320 0.000 0.000 0.194 96 K C 0.855 177.377 176.600 -0.131 0.000 1.032 96 K CA -0.204 56.030 56.287 -0.089 0.000 1.048 96 K CB 0.433 32.891 32.500 -0.072 0.000 0.842 96 K HN 0.028 nan 8.250 nan 0.000 0.526 97 S N 1.971 117.604 115.700 -0.112 0.000 2.542 97 S HA -0.148 4.322 4.470 0.000 0.000 0.287 97 S C 0.861 175.319 174.600 -0.238 0.000 1.315 97 S CA 0.123 58.257 58.200 -0.110 0.000 1.037 97 S CB 0.533 63.706 63.200 -0.044 0.000 0.822 97 S HN 0.267 nan 8.310 nan 0.000 0.513 98 D N 0.977 121.264 120.400 -0.188 0.000 2.106 98 D HA -0.229 4.411 4.640 0.000 0.000 0.194 98 D C 1.265 177.346 176.300 -0.365 0.000 0.988 98 D CA 2.327 56.174 54.000 -0.254 0.000 0.845 98 D CB -0.284 40.434 40.800 -0.137 0.000 0.990 98 D HN 0.860 nan 8.370 nan 0.000 0.448 99 Y N -1.974 118.275 120.300 -0.085 0.000 4.824 99 Y HA -0.355 4.195 4.550 -0.000 0.000 0.218 99 Y C 1.261 177.118 175.900 -0.071 0.000 1.004 99 Y CA 1.704 59.756 58.100 -0.081 0.000 1.912 99 Y CB -2.930 35.465 38.460 -0.108 0.000 1.603 99 Y HN 0.130 nan 8.280 nan 0.000 0.556 100 T N -1.754 112.726 114.554 -0.123 0.000 2.951 100 T HA -0.182 4.169 4.350 0.000 0.000 0.268 100 T C 1.359 176.045 174.700 -0.024 0.000 1.073 100 T CA 1.237 63.288 62.100 -0.081 0.000 1.134 100 T CB -0.352 68.432 68.868 -0.140 0.000 0.884 100 T HN 0.801 nan 8.240 nan 0.000 0.479 101 Q N 1.530 121.321 119.800 -0.016 0.000 2.170 101 Q HA 0.029 4.369 4.340 0.000 0.000 0.203 101 Q C 0.990 177.000 176.000 0.017 0.000 0.976 101 Q CA 0.609 56.410 55.803 -0.003 0.000 0.858 101 Q CB -0.491 28.245 28.738 -0.004 0.000 0.907 101 Q HN 0.383 nan 8.270 nan 0.000 0.433 102 N N 1.222 119.950 118.700 0.048 0.000 2.263 102 N HA 0.063 4.803 4.740 0.000 0.000 0.239 102 N C -0.187 175.340 175.510 0.028 0.000 1.317 102 N CA -0.171 52.908 53.050 0.048 0.000 0.909 102 N CB 0.174 38.707 38.487 0.077 0.000 1.171 102 N HN 0.160 nan 8.380 nan 0.000 0.492 103 N N 0.095 118.809 118.700 0.023 0.000 2.424 103 N HA 0.244 4.984 4.740 0.000 0.000 0.257 103 N C -0.137 175.381 175.510 0.013 0.000 1.250 103 N CA -0.169 52.889 53.050 0.013 0.000 0.946 103 N CB 0.530 39.026 38.487 0.015 0.000 1.175 103 N HN 0.345 nan 8.380 nan 0.000 0.477 104 I N 0.998 121.565 120.570 -0.004 0.000 2.371 104 I HA 0.038 4.208 4.170 0.000 0.000 0.290 104 I C 1.067 177.226 176.117 0.070 0.000 1.028 104 I CA -0.411 60.887 61.300 -0.004 0.000 1.345 104 I CB 0.414 38.370 38.000 -0.073 0.000 1.407 104 I HN 0.315 nan 8.210 nan 0.000 0.501 105 H N 8.679 127.752 119.070 0.005 0.000 2.707 105 H HA 0.128 4.682 4.556 -0.004 0.000 0.359 105 H C -1.776 173.599 175.328 0.078 0.000 1.113 105 H CA -1.354 54.716 56.048 0.035 0.000 1.422 105 H CB 1.684 31.465 29.762 0.031 0.000 1.443 105 H HN 0.371 nan 8.280 nan 0.000 0.591 106 P HA -0.114 nan 4.420 nan 0.000 0.221 106 P C 0.622 177.971 177.300 0.081 0.000 1.145 106 P CA 0.915 63.968 63.100 -0.080 0.000 0.795 106 P CB 0.299 31.879 31.700 -0.199 0.000 0.775 107 N N -1.633 117.229 118.700 0.269 0.000 2.575 107 N HA -0.047 4.693 4.740 0.000 0.000 0.192 107 N C 0.971 176.632 175.510 0.253 0.000 1.200 107 N CA 0.233 53.450 53.050 0.278 0.000 0.897 107 N CB -0.773 37.922 38.487 0.346 0.000 0.990 107 N HN 0.202 nan 8.380 nan 0.000 0.449 108 F N 0.530 120.549 119.950 0.116 0.000 2.219 108 F HA 0.006 4.559 4.527 0.042 0.000 0.294 108 F C 1.925 177.774 175.800 0.082 0.000 1.086 108 F CA 0.450 58.506 58.000 0.094 0.000 1.330 108 F CB -0.227 38.821 39.000 0.081 0.000 1.047 108 F HN -0.199 nan 8.300 nan 0.000 0.495 109 V N 0.674 120.618 119.914 0.049 0.000 2.220 109 V HA -0.324 3.796 4.120 0.000 0.000 0.250 109 V C 2.751 178.799 176.094 -0.076 0.000 1.056 109 V CA 2.264 64.531 62.300 -0.056 0.000 1.016 109 V CB -1.784 30.040 31.823 0.001 0.000 0.639 109 V HN 0.506 nan 8.190 nan 0.000 0.446 110 G N -0.782 108.008 108.800 -0.016 0.000 2.448 110 G HA2 -0.220 3.740 3.960 0.000 0.000 0.219 110 G HA3 -0.220 3.740 3.960 0.000 0.000 0.219 110 G C 1.069 175.967 174.900 -0.003 0.000 1.127 110 G CA 1.146 46.249 45.100 0.005 0.000 0.766 110 G HN 0.595 nan 8.290 nan 0.000 0.552 111 D N -0.544 119.832 120.400 -0.039 0.000 2.271 111 D HA 0.082 4.722 4.640 0.000 0.000 0.206 111 D C 2.222 178.476 176.300 -0.077 0.000 0.967 111 D CA 0.482 54.465 54.000 -0.030 0.000 0.867 111 D CB 0.103 40.908 40.800 0.008 0.000 0.960 111 D HN 0.093 nan 8.370 nan 0.000 0.509 112 K N 0.380 120.651 120.400 -0.215 0.000 2.103 112 K HA 0.095 4.415 4.320 0.000 0.000 0.204 112 K C 1.750 178.418 176.600 0.112 0.000 1.052 112 K CA 0.876 57.050 56.287 -0.189 0.000 0.945 112 K CB -0.186 31.964 32.500 -0.583 0.000 0.722 112 K HN -0.099 nan 8.250 nan 0.000 0.443 113 S N 0.503 116.288 115.700 0.141 0.000 2.428 113 S HA 0.008 4.478 4.470 0.000 0.000 0.230 113 S C 1.440 176.112 174.600 0.121 0.000 1.014 113 S CA 0.709 59.030 58.200 0.202 0.000 0.957 113 S CB -0.029 63.272 63.200 0.169 0.000 0.784 113 S HN 0.208 nan 8.310 nan 0.000 0.499 114 K N 1.455 121.892 120.400 0.062 0.000 2.243 114 K HA 0.069 4.389 4.320 0.000 0.000 0.201 114 K C 2.048 178.659 176.600 0.019 0.000 1.051 114 K CA 0.520 56.829 56.287 0.037 0.000 0.970 114 K CB -0.229 32.286 32.500 0.025 0.000 0.755 114 K HN 0.508 nan 8.250 nan 0.000 0.465 115 E N 0.165 120.377 120.200 0.019 0.000 2.072 115 E HA -0.164 4.187 4.350 0.000 0.000 0.191 115 E C 1.767 178.349 176.600 -0.031 0.000 0.985 115 E CA 0.754 57.155 56.400 0.001 0.000 0.801 115 E CB -0.106 29.604 29.700 0.016 0.000 0.750 115 E HN 0.186 nan 8.360 nan 0.000 0.452 116 F N 1.750 121.561 119.950 -0.230 0.000 2.234 116 F HA -0.113 4.432 4.527 0.029 0.000 0.299 116 F C 2.280 177.920 175.800 -0.267 0.000 1.087 116 F CA 1.636 59.401 58.000 -0.392 0.000 1.340 116 F CB -0.074 38.397 39.000 -0.882 0.000 1.031 116 F HN 0.026 nan 8.300 nan 0.000 0.500 117 S N -0.247 115.406 115.700 -0.078 0.000 2.555 117 S HA -0.028 4.442 4.470 0.000 0.000 0.230 117 S C 1.334 175.848 174.600 -0.144 0.000 0.978 117 S CA 0.206 58.345 58.200 -0.102 0.000 0.934 117 S CB -0.519 62.683 63.200 0.004 0.000 0.766 117 S HN 0.429 nan 8.310 nan 0.000 0.533 118 R N 0.811 121.219 120.500 -0.153 0.000 2.702 118 R HA 0.445 4.785 4.340 0.000 0.000 0.314 118 R C -0.684 175.508 176.300 -0.181 0.000 1.152 118 R CA -0.083 55.938 56.100 -0.132 0.000 1.097 118 R CB -0.037 30.213 30.300 -0.083 0.000 1.343 118 R HN 0.350 nan 8.270 nan 0.000 0.575 119 L N -0.483 120.568 121.223 -0.287 0.000 2.330 119 L HA 0.530 4.870 4.340 0.000 0.000 0.271 119 L C 0.901 177.608 176.870 -0.272 0.000 1.013 119 L CA -1.084 53.562 54.840 -0.323 0.000 0.816 119 L CB 1.717 43.450 42.059 -0.544 0.000 1.287 119 L HN 0.120 nan 8.230 nan 0.000 0.435 120 G N 0.206 108.884 108.800 -0.204 0.000 2.606 120 G HA2 0.099 4.060 3.960 0.000 0.000 0.252 120 G HA3 0.099 4.060 3.960 0.000 0.000 0.252 120 G C 0.599 175.395 174.900 -0.174 0.000 1.206 120 G CA -0.313 44.696 45.100 -0.152 0.000 0.861 120 G HN 0.813 nan 8.290 nan 0.000 0.561 121 K N -0.040 120.285 120.400 -0.125 0.000 2.015 121 K HA -0.187 4.133 4.320 0.000 0.000 0.216 121 K C 2.130 178.663 176.600 -0.111 0.000 1.052 121 K CA 2.158 58.379 56.287 -0.109 0.000 0.937 121 K CB -0.170 32.296 32.500 -0.056 0.000 0.719 121 K HN 0.684 nan 8.250 nan 0.000 0.446 122 E N 0.062 120.216 120.200 -0.077 0.000 2.150 122 E HA -0.184 4.166 4.350 0.000 0.000 0.193 122 E C 1.892 178.444 176.600 -0.080 0.000 0.985 122 E CA 1.268 57.637 56.400 -0.053 0.000 0.814 122 E CB 0.029 29.713 29.700 -0.026 0.000 0.752 122 E HN 0.487 nan 8.360 nan 0.000 0.466 123 E N 0.260 120.390 120.200 -0.118 0.000 2.285 123 E HA -0.067 4.284 4.350 0.000 0.000 0.194 123 E C 1.962 178.436 176.600 -0.210 0.000 0.997 123 E CA 0.525 56.843 56.400 -0.137 0.000 0.845 123 E CB 0.036 29.651 29.700 -0.141 0.000 0.782 123 E HN 0.256 nan 8.360 nan 0.000 0.491 124 M N -0.103 119.310 119.600 -0.312 0.000 2.175 124 M HA -0.091 4.390 4.480 0.000 0.000 0.264 124 M C 2.184 178.398 176.300 -0.143 0.000 1.063 124 M CA 1.391 56.437 55.300 -0.423 0.000 1.119 124 M CB -0.140 32.155 32.600 -0.509 0.000 1.377 124 M HN 0.173 nan 8.290 nan 0.000 0.415 125 M N -0.442 119.032 119.600 -0.211 0.000 2.319 125 M HA -0.026 4.454 4.480 0.000 0.000 0.265 125 M C 2.420 178.660 176.300 -0.100 0.000 1.068 125 M CA 1.182 56.260 55.300 -0.370 0.000 1.118 125 M CB -0.544 31.918 32.600 -0.230 0.000 1.395 125 M HN 0.301 nan 8.290 nan 0.000 0.435 126 A N 0.574 123.384 122.820 -0.016 0.000 1.877 126 A HA -0.192 4.128 4.320 0.000 0.000 0.216 126 A C 1.990 179.611 177.584 0.062 0.000 1.186 126 A CA 2.035 54.097 52.037 0.041 0.000 0.620 126 A CB -0.645 18.365 19.000 0.016 0.000 0.822 126 A HN 0.412 nan 8.150 nan 0.000 0.443 127 E N -0.066 120.172 120.200 0.064 0.000 2.086 127 E HA -0.222 4.128 4.350 0.000 0.000 0.200 127 E C 1.972 178.677 176.600 0.176 0.000 1.012 127 E CA 2.053 58.544 56.400 0.152 0.000 0.812 127 E CB -0.324 29.550 29.700 0.291 0.000 0.743 127 E HN 0.505 nan 8.360 nan 0.000 0.453 128 M N -0.351 119.371 119.600 0.203 0.000 2.229 128 M HA -0.073 4.407 4.480 0.000 0.000 0.264 128 M C 2.362 178.829 176.300 0.279 0.000 1.063 128 M CA 1.011 56.479 55.300 0.281 0.000 1.114 128 M CB -0.670 32.022 32.600 0.153 0.000 1.387 128 M HN 0.201 nan 8.290 nan 0.000 0.420 129 L N -0.307 121.072 121.223 0.260 0.000 2.056 129 L HA -0.220 4.120 4.340 0.000 0.000 0.207 129 L C 2.679 179.607 176.870 0.096 0.000 1.078 129 L CA 1.212 56.187 54.840 0.226 0.000 0.749 129 L CB -0.576 41.607 42.059 0.207 0.000 0.901 129 L HN 0.383 nan 8.230 nan 0.000 0.433 130 Q N -0.396 119.434 119.800 0.050 0.000 2.030 130 Q HA -0.205 4.135 4.340 0.000 0.000 0.204 130 Q C 2.409 178.359 176.000 -0.082 0.000 0.986 130 Q CA 1.352 57.152 55.803 -0.005 0.000 0.843 130 Q CB -0.060 28.677 28.738 -0.002 0.000 0.904 130 Q HN 0.373 nan 8.270 nan 0.000 0.420 131 R N -0.955 119.413 120.500 -0.219 0.000 2.105 131 R HA -0.105 4.235 4.340 0.000 0.000 0.239 131 R C 1.481 177.609 176.300 -0.287 0.000 1.135 131 R CA 1.317 57.109 56.100 -0.513 0.000 0.967 131 R CB -0.489 28.865 30.300 -1.576 0.000 0.861 131 R HN 0.539 nan 8.270 nan 0.000 0.442 132 G N -0.715 108.037 108.800 -0.081 0.000 2.135 132 G HA2 -0.190 3.771 3.960 0.000 0.000 0.183 132 G HA3 -0.190 3.771 3.960 0.000 0.000 0.183 132 G C 0.360 175.406 174.900 0.243 0.000 1.004 132 G CA -0.215 44.927 45.100 0.071 0.000 0.677 132 G HN 0.213 nan 8.290 nan 0.000 0.512 133 F N 0.901 120.914 119.950 0.105 0.000 2.710 133 F HA 0.325 4.853 4.527 0.001 0.000 0.298 133 F C 1.345 177.228 175.800 0.137 0.000 1.137 133 F CA 0.628 58.690 58.000 0.105 0.000 1.444 133 F CB -0.102 38.967 39.000 0.115 0.000 1.111 133 F HN 0.556 nan 8.300 nan 0.000 0.580 134 E N 0.183 120.572 120.200 0.314 0.000 7.535 134 E HA -0.255 4.095 4.350 0.000 0.000 0.448 134 E C -1.386 175.379 176.600 0.275 0.000 0.360 134 E CA 0.642 57.141 56.400 0.166 0.000 0.661 134 E CB -0.683 29.067 29.700 0.083 0.000 0.961 134 E HN 0.400 nan 8.360 nan 0.000 0.270 135 Y N 1.130 121.480 120.300 0.083 0.000 2.852 135 Y HA 0.598 5.150 4.550 0.003 0.000 0.350 135 Y C -1.575 174.363 175.900 0.063 0.000 1.272 135 Y CA -1.261 56.885 58.100 0.078 0.000 1.086 135 Y CB 0.852 39.384 38.460 0.120 0.000 1.408 135 Y HN 0.292 nan 8.280 nan 0.000 0.447 136 N N 1.242 120.087 118.700 0.241 0.000 2.352 136 N HA 0.232 4.972 4.740 0.000 0.000 0.291 136 N C -0.162 175.491 175.510 0.238 0.000 1.040 136 N CA -0.622 52.499 53.050 0.117 0.000 0.864 136 N CB 2.365 40.891 38.487 0.065 0.000 1.440 136 N HN 0.911 nan 8.380 nan 0.000 0.483 137 E N 0.789 121.103 120.200 0.190 0.000 2.065 137 E HA -0.246 4.104 4.350 0.000 0.000 0.201 137 E C 1.442 178.115 176.600 0.120 0.000 1.016 137 E CA 2.087 58.598 56.400 0.186 0.000 0.818 137 E CB -0.074 29.701 29.700 0.125 0.000 0.749 137 E HN 0.712 nan 8.360 nan 0.000 0.453 138 S N 1.386 117.136 115.700 0.083 0.000 2.464 138 S HA -0.203 4.268 4.470 0.000 0.000 0.255 138 S C 0.426 175.065 174.600 0.065 0.000 1.027 138 S CA 1.234 59.469 58.200 0.060 0.000 0.994 138 S CB -0.575 62.653 63.200 0.046 0.000 0.769 138 S HN 0.076 nan 8.310 nan 0.000 0.502 139 D N 2.301 122.756 120.400 0.092 0.000 2.382 139 D HA 0.396 5.036 4.640 0.000 0.000 0.240 139 D C 0.750 177.088 176.300 0.063 0.000 1.146 139 D CA 0.650 54.702 54.000 0.087 0.000 0.897 139 D CB 1.047 41.922 40.800 0.126 0.000 1.197 139 D HN 0.560 nan 8.370 nan 0.000 0.432 140 T N -2.515 112.068 114.554 0.049 0.000 2.936 140 T HA 0.231 4.581 4.350 0.000 0.000 0.282 140 T C 1.146 175.860 174.700 0.025 0.000 1.003 140 T CA -0.948 61.169 62.100 0.029 0.000 1.005 140 T CB 1.704 70.585 68.868 0.022 0.000 1.097 140 T HN 0.360 nan 8.240 nan 0.000 0.532 141 K N 0.365 120.764 120.400 -0.001 0.000 2.097 141 K HA -0.252 4.068 4.320 0.000 0.000 0.214 141 K C 1.901 178.518 176.600 0.028 0.000 1.052 141 K CA 2.444 58.721 56.287 -0.016 0.000 0.932 141 K CB -1.170 31.307 32.500 -0.038 0.000 0.716 141 K HN 0.730 nan 8.250 nan 0.000 0.455 142 T N 1.693 116.264 114.554 0.028 0.000 2.555 142 T HA -0.233 4.117 4.350 0.000 0.000 0.264 142 T C 1.941 176.678 174.700 0.062 0.000 1.083 142 T CA 2.058 64.182 62.100 0.040 0.000 1.179 142 T CB -0.490 68.395 68.868 0.029 0.000 0.863 142 T HN 0.454 nan 8.240 nan 0.000 0.412 143 Q N 0.779 120.614 119.800 0.059 0.000 2.077 143 Q HA -0.103 4.238 4.340 0.000 0.000 0.206 143 Q C 2.541 178.599 176.000 0.097 0.000 0.989 143 Q CA 1.383 57.227 55.803 0.068 0.000 0.853 143 Q CB -0.647 28.132 28.738 0.068 0.000 0.907 143 Q HN 0.484 nan 8.270 nan 0.000 0.418 144 L N 0.221 121.519 121.223 0.125 0.000 2.083 144 L HA -0.185 4.155 4.340 0.000 0.000 0.209 144 L C 2.347 179.390 176.870 0.290 0.000 1.083 144 L CA 0.862 55.818 54.840 0.193 0.000 0.752 144 L CB -0.369 41.798 42.059 0.180 0.000 0.899 144 L HN 0.228 nan 8.230 nan 0.000 0.433 145 I N -0.185 120.554 120.570 0.283 0.000 2.315 145 I HA -0.239 3.931 4.170 0.000 0.000 0.248 145 I C 2.699 178.906 176.117 0.150 0.000 1.117 145 I CA 1.123 62.597 61.300 0.289 0.000 1.404 145 I CB -0.412 37.722 38.000 0.224 0.000 1.071 145 I HN 0.176 nan 8.210 nan 0.000 0.419 146 A N -0.728 122.150 122.820 0.096 0.000 2.014 146 A HA -0.133 4.187 4.320 0.000 0.000 0.218 146 A C 2.450 180.033 177.584 -0.002 0.000 1.163 146 A CA 1.703 53.764 52.037 0.040 0.000 0.652 146 A CB -0.456 18.563 19.000 0.032 0.000 0.808 146 A HN 0.328 nan 8.150 nan 0.000 0.449 147 S N -1.682 114.029 115.700 0.017 0.000 2.395 147 S HA -0.039 4.431 4.470 0.000 0.000 0.225 147 S C 1.630 176.128 174.600 -0.170 0.000 1.027 147 S CA 1.066 59.241 58.200 -0.041 0.000 0.965 147 S CB -0.422 62.803 63.200 0.043 0.000 0.812 147 S HN 0.603 nan 8.310 nan 0.000 0.482 148 F N 2.327 122.094 119.950 -0.305 0.000 2.146 148 F HA 0.049 4.538 4.527 -0.064 0.000 0.298 148 F C 2.175 177.740 175.800 -0.393 0.000 1.096 148 F CA 1.707 59.421 58.000 -0.477 0.000 1.275 148 F CB -0.241 38.168 39.000 -0.985 0.000 1.008 148 F HN 0.074 nan 8.300 nan 0.000 0.480 149 K N 0.581 120.887 120.400 -0.157 0.000 2.001 149 K HA -0.184 4.136 4.320 0.000 0.000 0.208 149 K C 2.191 178.647 176.600 -0.241 0.000 1.048 149 K CA 1.499 57.687 56.287 -0.165 0.000 0.932 149 K CB -0.164 32.325 32.500 -0.020 0.000 0.715 149 K HN 0.207 nan 8.250 nan 0.000 0.437 150 K N 0.143 120.417 120.400 -0.211 0.000 2.063 150 K HA -0.152 4.168 4.320 0.000 0.000 0.208 150 K C 2.253 178.666 176.600 -0.311 0.000 1.048 150 K CA 1.419 57.583 56.287 -0.205 0.000 0.928 150 K CB 0.038 32.448 32.500 -0.150 0.000 0.713 150 K HN 0.242 nan 8.250 nan 0.000 0.442 151 Q N 0.440 119.917 119.800 -0.539 0.000 2.172 151 Q HA -0.120 4.220 4.340 0.000 0.000 0.200 151 Q C 2.191 177.799 176.000 -0.653 0.000 0.964 151 Q CA 0.791 56.112 55.803 -0.802 0.000 0.855 151 Q CB -0.225 27.531 28.738 -1.637 0.000 0.918 151 Q HN 0.220 nan 8.270 nan 0.000 0.444 152 L N 1.134 122.010 121.223 -0.578 0.000 2.027 152 L HA -0.129 4.212 4.340 0.000 0.000 0.206 152 L C 2.426 179.237 176.870 -0.100 0.000 1.074 152 L CA 1.632 56.340 54.840 -0.221 0.000 0.745 152 L CB -0.345 41.478 42.059 -0.395 0.000 0.898 152 L HN 0.012 nan 8.230 nan 0.000 0.433 153 R N -0.277 120.146 120.500 -0.129 0.000 2.094 153 R HA -0.221 4.120 4.340 0.000 0.000 0.239 153 R C 2.319 178.592 176.300 -0.045 0.000 1.137 153 R CA 2.126 58.190 56.100 -0.060 0.000 0.943 153 R CB -0.433 29.826 30.300 -0.067 0.000 0.850 153 R HN 0.385 nan 8.270 nan 0.000 0.433 154 K N 0.278 120.631 120.400 -0.078 0.000 2.103 154 K HA -0.147 4.173 4.320 0.000 0.000 0.207 154 K C 2.340 178.932 176.600 -0.014 0.000 1.048 154 K CA 1.825 58.081 56.287 -0.052 0.000 0.930 154 K CB -0.167 32.288 32.500 -0.075 0.000 0.716 154 K HN 0.234 nan 8.250 nan 0.000 0.444 155 S N 1.157 116.863 115.700 0.010 0.000 2.368 155 S HA -0.124 4.347 4.470 0.000 0.000 0.225 155 S C 1.898 176.524 174.600 0.043 0.000 1.030 155 S CA 1.023 59.259 58.200 0.060 0.000 0.999 155 S CB -0.433 62.852 63.200 0.142 0.000 0.844 155 S HN 0.228 nan 8.310 nan 0.000 0.459 156 L N 0.725 121.973 121.223 0.041 0.000 2.509 156 L HA 0.219 4.559 4.340 0.000 0.000 0.222 156 L C 1.270 178.151 176.870 0.018 0.000 1.123 156 L CA 0.134 54.996 54.840 0.038 0.000 0.856 156 L CB -0.283 41.818 42.059 0.069 0.000 0.985 156 L HN 0.188 nan 8.230 nan 0.000 0.456 157 K N 0.000 120.406 120.400 0.010 0.000 2.780 157 K HA 0.000 4.320 4.320 0.000 0.000 0.191 157 K CA 0.000 56.288 56.287 0.002 0.000 0.838 157 K CB 0.000 32.497 32.500 -0.004 0.000 1.064 157 K HN 0.000 nan 8.250 nan 0.000 0.543