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 2w72_1_D DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEAYGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAQGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 0.000 175.891 176.300 -0.681 0.000 1.140 1 M CA 0.000 55.053 55.300 -0.411 0.000 0.988 1 M CB 0.000 32.481 32.600 -0.199 0.000 1.302 2 H N 3.108 122.159 119.070 -0.032 0.000 2.953 2 H HA 0.470 5.027 4.556 0.002 0.000 0.290 2 H C -1.163 174.143 175.328 -0.037 0.000 1.113 2 H CA -0.667 55.361 56.048 -0.032 0.000 1.454 2 H CB 1.450 31.197 29.762 -0.024 0.000 1.525 2 H HN 0.352 nan 8.280 nan 0.000 0.505 3 L N 3.097 124.328 121.223 0.013 0.000 2.305 3 L HA 0.119 4.460 4.340 0.002 0.000 0.281 3 L C 1.320 178.188 176.870 -0.002 0.000 1.085 3 L CA -0.202 54.630 54.840 -0.014 0.000 0.813 3 L CB 1.244 43.264 42.059 -0.064 0.000 1.157 3 L HN 0.609 nan 8.230 nan 0.000 0.436 4 T N 0.980 115.531 114.554 -0.004 0.000 2.802 4 T HA 0.169 4.520 4.350 0.002 0.000 0.305 4 T C -1.823 172.866 174.700 -0.019 0.000 1.053 4 T CA -1.214 60.881 62.100 -0.007 0.000 1.058 4 T CB 0.484 69.347 68.868 -0.008 0.000 0.988 4 T HN 0.437 nan 8.240 nan 0.000 0.539 5 P HA -0.121 nan 4.420 nan 0.000 0.216 5 P C 1.559 178.845 177.300 -0.024 0.000 1.153 5 P CA 1.058 64.145 63.100 -0.021 0.000 0.858 5 P CB 0.050 31.741 31.700 -0.015 0.000 0.789 6 E N 0.770 120.958 120.200 -0.020 0.000 2.085 6 E HA -0.234 4.118 4.350 0.002 0.000 0.194 6 E C 1.926 178.510 176.600 -0.027 0.000 0.994 6 E CA 1.878 58.266 56.400 -0.019 0.000 0.801 6 E CB -0.778 28.913 29.700 -0.016 0.000 0.743 6 E HN 0.425 nan 8.360 nan 0.000 0.453 7 E N -0.055 120.124 120.200 -0.035 0.000 2.158 7 E HA -0.143 4.208 4.350 0.002 0.000 0.191 7 E C 2.014 178.566 176.600 -0.081 0.000 0.982 7 E CA 0.735 57.103 56.400 -0.053 0.000 0.823 7 E CB -0.240 29.428 29.700 -0.053 0.000 0.766 7 E HN 0.114 nan 8.360 nan 0.000 0.468 8 K N 1.019 121.374 120.400 -0.074 0.000 2.032 8 K HA -0.077 4.244 4.320 0.002 0.000 0.209 8 K C 2.414 178.973 176.600 -0.068 0.000 1.048 8 K CA 1.785 58.019 56.287 -0.089 0.000 0.927 8 K CB -0.063 32.394 32.500 -0.071 0.000 0.712 8 K HN 0.013 nan 8.250 nan 0.000 0.441 9 S N 0.629 116.305 115.700 -0.041 0.000 2.382 9 S HA -0.143 4.328 4.470 0.002 0.000 0.228 9 S C 2.069 176.668 174.600 -0.003 0.000 1.027 9 S CA 1.199 59.388 58.200 -0.019 0.000 0.991 9 S CB -0.204 62.989 63.200 -0.011 0.000 0.823 9 S HN 0.441 nan 8.310 nan 0.000 0.469 10 A N 1.058 123.872 122.820 -0.009 0.000 1.930 10 A HA -0.004 4.317 4.320 0.002 0.000 0.217 10 A C 2.320 179.944 177.584 0.066 0.000 1.175 10 A CA 1.232 53.282 52.037 0.022 0.000 0.627 10 A CB -0.792 18.213 19.000 0.007 0.000 0.815 10 A HN 0.334 nan 8.150 nan 0.000 0.443 11 V N 0.611 120.498 119.914 -0.045 0.000 2.261 11 V HA -0.253 3.869 4.120 0.002 0.000 0.246 11 V C 3.085 179.238 176.094 0.099 0.000 1.047 11 V CA 2.572 64.787 62.300 -0.142 0.000 1.015 11 V CB -1.356 30.213 31.823 -0.423 0.000 0.642 11 V HN 0.844 nan 8.190 nan 0.000 0.446 12 T N -1.185 113.393 114.554 0.039 0.000 2.821 12 T HA -0.092 4.260 4.350 0.002 0.000 0.267 12 T C 1.905 176.699 174.700 0.156 0.000 1.046 12 T CA 1.444 63.604 62.100 0.100 0.000 1.139 12 T CB -0.424 68.461 68.868 0.028 0.000 0.871 12 T HN 0.444 nan 8.240 nan 0.000 0.454 13 A N 1.450 124.335 122.820 0.109 0.000 1.877 13 A HA 0.153 4.474 4.320 0.002 0.000 0.216 13 A C 2.333 179.975 177.584 0.097 0.000 1.186 13 A CA 1.532 53.622 52.037 0.089 0.000 0.620 13 A CB -0.965 18.066 19.000 0.052 0.000 0.822 13 A HN 0.476 nan 8.150 nan 0.000 0.443 14 L N -1.360 119.942 121.223 0.132 0.000 2.056 14 L HA -0.104 4.237 4.340 0.002 0.000 0.207 14 L C 2.290 179.213 176.870 0.088 0.000 1.078 14 L CA 1.622 56.463 54.840 0.002 0.000 0.749 14 L CB -0.436 41.646 42.059 0.037 0.000 0.901 14 L HN 0.686 nan 8.230 nan 0.000 0.433 15 W N 0.279 121.658 121.300 0.131 0.000 2.374 15 W HA -0.121 4.541 4.660 0.003 0.000 0.288 15 W C 1.896 178.488 176.519 0.121 0.000 1.218 15 W CA 1.206 58.653 57.345 0.171 0.000 1.245 15 W CB -0.310 29.283 29.460 0.221 0.000 1.126 15 W HN 0.387 nan 8.180 nan 0.000 0.545 16 G N 0.590 109.504 108.800 0.191 0.000 2.535 16 G HA2 -0.264 3.697 3.960 0.002 0.000 0.218 16 G HA3 -0.264 3.697 3.960 0.002 0.000 0.218 16 G C 1.440 176.360 174.900 0.034 0.000 1.122 16 G CA 0.547 45.703 45.100 0.095 0.000 0.769 16 G HN 0.259 nan 8.290 nan 0.000 0.549 17 K N -0.341 120.082 120.400 0.038 0.000 2.374 17 K HA 0.228 4.550 4.320 0.002 0.000 0.196 17 K C 0.040 176.719 176.600 0.130 0.000 1.023 17 K CA -0.288 56.073 56.287 0.123 0.000 1.103 17 K CB 1.084 33.729 32.500 0.242 0.000 0.848 17 K HN 0.114 nan 8.250 nan 0.000 0.528 18 V N 2.748 122.596 119.914 -0.109 0.000 2.498 18 V HA 0.032 4.153 4.120 0.002 0.000 0.279 18 V C 0.140 176.043 176.094 -0.319 0.000 1.048 18 V CA -0.838 61.266 62.300 -0.327 0.000 0.967 18 V CB 1.090 32.365 31.823 -0.912 0.000 0.988 18 V HN 0.230 nan 8.190 nan 0.000 0.473 19 N N 4.547 123.075 118.700 -0.287 0.000 2.439 19 N HA 0.115 4.857 4.740 0.002 0.000 0.243 19 N C 0.722 176.099 175.510 -0.222 0.000 1.088 19 N CA 0.014 52.942 53.050 -0.204 0.000 0.940 19 N CB 1.558 39.948 38.487 -0.161 0.000 1.180 19 N HN 0.383 nan 8.380 nan 0.000 0.505 20 V N 3.130 122.949 119.914 -0.160 0.000 2.343 20 V HA -0.205 3.916 4.120 0.002 0.000 0.247 20 V C 1.532 177.610 176.094 -0.026 0.000 1.051 20 V CA 1.570 63.827 62.300 -0.071 0.000 1.036 20 V CB -0.353 31.521 31.823 0.086 0.000 0.654 20 V HN 0.563 nan 8.190 nan 0.000 0.451 21 D N -0.123 120.259 120.400 -0.029 0.000 2.117 21 D HA -0.151 4.490 4.640 0.002 0.000 0.197 21 D C 2.288 178.558 176.300 -0.049 0.000 0.987 21 D CA 1.338 55.323 54.000 -0.024 0.000 0.829 21 D CB -0.116 40.668 40.800 -0.026 0.000 0.961 21 D HN 0.563 nan 8.370 nan 0.000 0.460 22 E N -0.020 120.129 120.200 -0.086 0.000 2.046 22 E HA -0.081 4.271 4.350 0.002 0.000 0.190 22 E C 2.290 178.819 176.600 -0.118 0.000 0.982 22 E CA 0.488 56.828 56.400 -0.101 0.000 0.800 22 E CB 0.138 29.764 29.700 -0.124 0.000 0.756 22 E HN 0.063 nan 8.360 nan 0.000 0.449 23 V N 1.010 120.821 119.914 -0.172 0.000 2.407 23 V HA -0.190 3.931 4.120 0.002 0.000 0.248 23 V C 2.323 178.385 176.094 -0.053 0.000 1.055 23 V CA 1.939 64.141 62.300 -0.164 0.000 1.049 23 V CB -0.924 30.744 31.823 -0.258 0.000 0.662 23 V HN 0.402 nan 8.190 nan 0.000 0.455 24 G N 0.184 108.977 108.800 -0.013 0.000 2.421 24 G HA2 -0.165 3.797 3.960 0.002 0.000 0.216 24 G HA3 -0.165 3.797 3.960 0.002 0.000 0.216 24 G C 1.638 176.568 174.900 0.051 0.000 1.171 24 G CA 0.937 46.062 45.100 0.043 0.000 0.775 24 G HN 0.575 nan 8.290 nan 0.000 0.543 25 G N 0.475 109.282 108.800 0.011 0.000 2.422 25 G HA2 -0.146 3.815 3.960 0.002 0.000 0.218 25 G HA3 -0.146 3.815 3.960 0.002 0.000 0.218 25 G C 1.629 176.547 174.900 0.031 0.000 1.146 25 G CA 1.358 46.469 45.100 0.018 0.000 0.769 25 G HN 0.499 nan 8.290 nan 0.000 0.547 26 E N 0.898 121.100 120.200 0.003 0.000 2.047 26 E HA 0.083 4.434 4.350 0.002 0.000 0.191 26 E C 2.689 179.295 176.600 0.009 0.000 0.987 26 E CA 1.423 57.823 56.400 0.000 0.000 0.799 26 E CB -0.523 29.165 29.700 -0.020 0.000 0.752 26 E HN 0.262 nan 8.360 nan 0.000 0.449 27 A N -0.581 122.249 122.820 0.017 0.000 1.898 27 A HA -0.158 4.163 4.320 0.002 0.000 0.216 27 A C 2.189 179.791 177.584 0.030 0.000 1.181 27 A CA 1.500 53.544 52.037 0.013 0.000 0.620 27 A CB -0.994 18.012 19.000 0.008 0.000 0.819 27 A HN 0.481 nan 8.150 nan 0.000 0.442 28 Y N 0.474 120.757 120.300 -0.028 0.000 2.263 28 Y HA 0.023 4.575 4.550 0.003 0.000 0.292 28 Y C 2.563 178.439 175.900 -0.040 0.000 1.130 28 Y CA 1.065 59.149 58.100 -0.026 0.000 1.179 28 Y CB -0.470 37.973 38.460 -0.028 0.000 0.998 28 Y HN 0.299 nan 8.280 nan 0.000 0.532 29 G N -0.268 108.587 108.800 0.091 0.000 2.421 29 G HA2 -0.242 3.719 3.960 0.002 0.000 0.216 29 G HA3 -0.242 3.719 3.960 0.002 0.000 0.216 29 G C 1.737 176.610 174.900 -0.045 0.000 1.171 29 G CA 0.736 45.849 45.100 0.022 0.000 0.775 29 G HN 0.293 nan 8.290 nan 0.000 0.543 30 R N -0.569 119.898 120.500 -0.056 0.000 2.120 30 R HA 0.009 4.350 4.340 0.002 0.000 0.234 30 R C 2.460 178.682 176.300 -0.130 0.000 1.123 30 R CA 0.921 56.963 56.100 -0.096 0.000 0.975 30 R CB -0.467 29.781 30.300 -0.088 0.000 0.866 30 R HN 0.370 nan 8.270 nan 0.000 0.446 31 L N 0.850 121.994 121.223 -0.132 0.000 1.989 31 L HA -0.189 4.152 4.340 0.002 0.000 0.211 31 L C 1.807 178.573 176.870 -0.173 0.000 1.071 31 L CA 1.782 56.538 54.840 -0.139 0.000 0.749 31 L CB -0.399 41.473 42.059 -0.312 0.000 0.890 31 L HN 0.057 nan 8.230 nan 0.000 0.431 32 L N -1.491 119.627 121.223 -0.175 0.000 2.201 32 L HA -0.113 4.228 4.340 0.002 0.000 0.212 32 L C 2.301 179.096 176.870 -0.125 0.000 1.105 32 L CA 1.045 55.813 54.840 -0.119 0.000 0.775 32 L CB -0.734 41.296 42.059 -0.048 0.000 0.913 32 L HN 0.112 nan 8.230 nan 0.000 0.440 33 V N -1.844 117.986 119.914 -0.140 0.000 2.302 33 V HA -0.153 3.969 4.120 0.002 0.000 0.243 33 V C 2.232 178.184 176.094 -0.237 0.000 1.036 33 V CA 1.227 63.440 62.300 -0.145 0.000 1.020 33 V CB -0.102 31.651 31.823 -0.118 0.000 0.657 33 V HN 0.182 nan 8.190 nan 0.000 0.453 34 V N -1.499 118.197 119.914 -0.364 0.000 2.591 34 V HA -0.089 4.032 4.120 0.002 0.000 0.249 34 V C 0.744 176.275 176.094 -0.939 0.000 1.053 34 V CA 1.238 63.158 62.300 -0.634 0.000 1.068 34 V CB -0.537 30.819 31.823 -0.779 0.000 0.689 34 V HN 0.609 nan 8.190 nan 0.000 0.462 35 Y N 0.196 120.215 120.300 -0.468 0.000 2.747 35 Y HA 0.393 4.944 4.550 0.003 0.000 0.362 35 Y C -1.812 173.512 175.900 -0.959 0.000 1.026 35 Y CA -2.921 54.543 58.100 -1.061 0.000 1.135 35 Y CB 0.434 38.222 38.460 -1.120 0.000 1.175 35 Y HN 0.166 nan 8.280 nan 0.000 0.643 36 P HA -0.146 nan 4.420 nan 0.000 0.230 36 P C 1.060 178.376 177.300 0.026 0.000 1.158 36 P CA 1.127 64.165 63.100 -0.104 0.000 0.769 36 P CB -0.121 31.588 31.700 0.015 0.000 0.807 37 W N 0.806 122.138 121.300 0.053 0.000 2.525 37 W HA -0.071 4.590 4.660 0.003 0.000 0.259 37 W C 1.528 178.052 176.519 0.007 0.000 1.253 37 W CA 1.312 58.662 57.345 0.009 0.000 1.262 37 W CB -2.386 27.074 29.460 -0.000 0.000 1.122 37 W HN -0.061 nan 8.180 nan 0.000 0.607 38 T N -1.504 112.966 114.554 -0.141 0.000 3.051 38 T HA -0.154 4.198 4.350 0.002 0.000 0.269 38 T C 1.464 176.297 174.700 0.222 0.000 1.127 38 T CA 1.326 63.457 62.100 0.051 0.000 1.107 38 T CB -0.517 68.318 68.868 -0.056 0.000 0.898 38 T HN 0.468 nan 8.240 nan 0.000 0.517 39 Q N 1.040 120.923 119.800 0.138 0.000 2.500 39 Q HA -0.038 4.304 4.340 0.002 0.000 0.213 39 Q C 2.420 178.443 176.000 0.037 0.000 0.974 39 Q CA 0.806 56.735 55.803 0.210 0.000 0.918 39 Q CB -0.285 28.527 28.738 0.123 0.000 0.980 39 Q HN 0.774 nan 8.270 nan 0.000 0.505 40 R N -0.335 120.048 120.500 -0.196 0.000 2.237 40 R HA -0.088 4.254 4.340 0.002 0.000 0.219 40 R C 0.870 176.792 176.300 -0.629 0.000 1.080 40 R CA 1.102 56.959 56.100 -0.405 0.000 0.995 40 R CB -0.260 29.735 30.300 -0.509 0.000 0.875 40 R HN 0.158 nan 8.270 nan 0.000 0.462 41 F N -0.175 119.468 119.950 -0.511 0.000 2.789 41 F HA 0.214 4.742 4.527 0.001 0.000 0.300 41 F C 0.423 175.622 175.800 -1.002 0.000 1.132 41 F CA 0.078 57.565 58.000 -0.856 0.000 1.404 41 F CB 0.256 38.479 39.000 -1.295 0.000 1.114 41 F HN -0.099 nan 8.300 nan 0.000 0.584 42 F N -0.480 119.374 119.950 -0.159 0.000 2.850 42 F HA 0.262 4.790 4.527 0.002 0.000 0.329 42 F C 1.373 177.071 175.800 -0.172 0.000 1.182 42 F CA -0.973 56.751 58.000 -0.461 0.000 1.270 42 F CB -0.755 37.887 39.000 -0.596 0.000 0.979 42 F HN -0.034 nan 8.300 nan 0.000 0.506 43 E N 0.221 120.423 120.200 0.004 0.000 2.265 43 E HA -0.165 4.187 4.350 0.002 0.000 0.196 43 E C 1.981 178.657 176.600 0.127 0.000 0.996 43 E CA 1.547 57.981 56.400 0.057 0.000 0.832 43 E CB 0.047 29.754 29.700 0.011 0.000 0.756 43 E HN 0.390 nan 8.360 nan 0.000 0.491 44 S N -0.403 115.405 115.700 0.180 0.000 2.593 44 S HA 0.027 4.498 4.470 0.002 0.000 0.217 44 S C 1.164 176.027 174.600 0.439 0.000 0.966 44 S CA -0.107 58.253 58.200 0.267 0.000 0.914 44 S CB -0.017 63.343 63.200 0.267 0.000 0.776 44 S HN 0.064 nan 8.310 nan 0.000 0.523 45 F N 2.635 122.674 119.950 0.148 0.000 2.765 45 F HA 0.449 4.977 4.527 0.003 0.000 0.302 45 F C 1.839 177.686 175.800 0.077 0.000 1.111 45 F CA -0.513 57.559 58.000 0.121 0.000 1.359 45 F CB -0.276 38.816 39.000 0.153 0.000 1.097 45 F HN 0.474 nan 8.300 nan 0.000 0.577 46 G N 0.148 109.090 108.800 0.238 0.000 2.503 46 G HA2 -0.254 3.707 3.960 0.002 0.000 0.235 46 G HA3 -0.254 3.707 3.960 0.002 0.000 0.235 46 G C -0.668 174.306 174.900 0.123 0.000 1.179 46 G CA -0.301 44.880 45.100 0.137 0.000 0.944 46 G HN 0.151 nan 8.290 nan 0.000 0.580 47 D N 1.348 121.800 120.400 0.087 0.000 2.339 47 D HA 0.462 5.104 4.640 0.002 0.000 0.256 47 D C 1.130 177.476 176.300 0.077 0.000 1.214 47 D CA 0.050 54.091 54.000 0.068 0.000 0.877 47 D CB 0.241 41.068 40.800 0.045 0.000 1.111 47 D HN 0.447 nan 8.370 nan 0.000 0.478 48 L N 3.033 124.302 121.223 0.077 0.000 3.289 48 L HA 0.084 4.425 4.340 0.002 0.000 0.291 48 L C 1.702 178.600 176.870 0.047 0.000 1.279 48 L CA -0.163 54.720 54.840 0.072 0.000 1.025 48 L CB 0.270 42.387 42.059 0.096 0.000 1.413 48 L HN 0.321 nan 8.230 nan 0.000 0.593 49 S N -1.620 114.103 115.700 0.037 0.000 2.496 49 S HA 0.026 4.498 4.470 0.002 0.000 0.224 49 S C 0.953 175.564 174.600 0.017 0.000 0.996 49 S CA 0.544 58.760 58.200 0.028 0.000 0.927 49 S CB -0.213 63.002 63.200 0.025 0.000 0.774 49 S HN 0.467 nan 8.310 nan 0.000 0.524 50 T N -3.262 111.299 114.554 0.013 0.000 2.864 50 T HA 0.576 4.927 4.350 0.002 0.000 0.299 50 T C -2.843 171.856 174.700 -0.002 0.000 1.166 50 T CA -1.658 60.444 62.100 0.003 0.000 1.007 50 T CB 1.404 70.273 68.868 0.002 0.000 1.219 50 T HN -0.257 nan 8.240 nan 0.000 0.506 51 P HA -0.039 nan 4.420 nan 0.000 0.215 51 P C 0.918 178.209 177.300 -0.014 0.000 1.153 51 P CA 1.054 64.141 63.100 -0.022 0.000 0.853 51 P CB -0.001 31.679 31.700 -0.034 0.000 0.788 52 D N -0.979 119.415 120.400 -0.010 0.000 2.144 52 D HA -0.108 4.534 4.640 0.002 0.000 0.199 52 D C 1.999 178.298 176.300 -0.000 0.000 0.984 52 D CA 1.477 55.473 54.000 -0.007 0.000 0.834 52 D CB -0.736 40.060 40.800 -0.006 0.000 0.955 52 D HN 0.033 nan 8.370 nan 0.000 0.465 53 A N 0.339 123.162 122.820 0.005 0.000 1.898 53 A HA -0.122 4.199 4.320 0.002 0.000 0.216 53 A C 2.507 180.103 177.584 0.020 0.000 1.181 53 A CA 1.152 53.197 52.037 0.013 0.000 0.620 53 A CB -0.687 18.325 19.000 0.020 0.000 0.819 53 A HN 0.141 nan 8.150 nan 0.000 0.442 54 V N 0.059 119.984 119.914 0.019 0.000 2.261 54 V HA -0.291 3.830 4.120 0.002 0.000 0.246 54 V C 2.679 178.785 176.094 0.020 0.000 1.047 54 V CA 2.060 64.377 62.300 0.028 0.000 1.015 54 V CB -0.678 31.154 31.823 0.015 0.000 0.642 54 V HN 0.502 nan 8.190 nan 0.000 0.446 55 M N 0.482 120.085 119.600 0.005 0.000 2.213 55 M HA -0.053 4.429 4.480 0.002 0.000 0.263 55 M C 2.109 178.409 176.300 0.000 0.000 1.062 55 M CA 1.956 57.257 55.300 0.001 0.000 1.105 55 M CB -1.610 30.986 32.600 -0.008 0.000 1.385 55 M HN 0.456 nan 8.290 nan 0.000 0.417 56 G N -0.119 108.681 108.800 -0.000 0.000 3.042 56 G HA2 -0.077 3.885 3.960 0.002 0.000 0.212 56 G HA3 -0.077 3.885 3.960 0.002 0.000 0.212 56 G C 0.620 175.515 174.900 -0.009 0.000 1.166 56 G CA -0.261 44.836 45.100 -0.006 0.000 0.767 56 G HN 0.395 nan 8.290 nan 0.000 0.546 57 N N 1.496 120.196 118.700 -0.000 0.000 2.452 57 N HA 0.083 4.825 4.740 0.002 0.000 0.266 57 N C -1.208 174.276 175.510 -0.043 0.000 1.209 57 N CA -1.458 51.589 53.050 -0.006 0.000 0.929 57 N CB 2.175 40.681 38.487 0.033 0.000 1.063 57 N HN -0.020 nan 8.380 nan 0.000 0.472 58 P HA -0.084 nan 4.420 nan 0.000 0.221 58 P C 0.608 177.805 177.300 -0.173 0.000 1.150 58 P CA 1.229 64.272 63.100 -0.095 0.000 0.800 58 P CB 0.485 32.136 31.700 -0.081 0.000 0.787 59 K N -0.333 119.906 120.400 -0.268 0.000 2.103 59 K HA -0.008 4.314 4.320 0.002 0.000 0.204 59 K C 2.103 178.387 176.600 -0.526 0.000 1.052 59 K CA 0.776 56.717 56.287 -0.577 0.000 0.945 59 K CB -0.527 31.384 32.500 -0.983 0.000 0.722 59 K HN -0.033 nan 8.250 nan 0.000 0.443 60 V N 2.047 121.858 119.914 -0.173 0.000 2.295 60 V HA -0.277 3.844 4.120 0.002 0.000 0.246 60 V C 2.085 178.147 176.094 -0.052 0.000 1.049 60 V CA 1.729 64.040 62.300 0.019 0.000 1.024 60 V CB -0.380 31.498 31.823 0.092 0.000 0.648 60 V HN 0.286 nan 8.190 nan 0.000 0.447 61 K N 0.164 120.524 120.400 -0.067 0.000 2.032 61 K HA -0.201 4.120 4.320 0.002 0.000 0.209 61 K C 2.317 178.859 176.600 -0.097 0.000 1.048 61 K CA 1.673 57.922 56.287 -0.063 0.000 0.927 61 K CB -0.480 31.985 32.500 -0.059 0.000 0.712 61 K HN 0.482 nan 8.250 nan 0.000 0.441 62 A N 1.162 123.902 122.820 -0.135 0.000 1.902 62 A HA -0.251 4.070 4.320 0.002 0.000 0.217 62 A C 2.144 179.647 177.584 -0.134 0.000 1.181 62 A CA 1.752 53.712 52.037 -0.127 0.000 0.623 62 A CB -0.518 18.391 19.000 -0.151 0.000 0.818 62 A HN 0.299 nan 8.150 nan 0.000 0.443 63 Q N 0.023 119.715 119.800 -0.181 0.000 2.050 63 Q HA -0.045 4.296 4.340 0.002 0.000 0.202 63 Q C 1.942 177.686 176.000 -0.427 0.000 0.980 63 Q CA 2.347 58.003 55.803 -0.245 0.000 0.840 63 Q CB -1.083 27.516 28.738 -0.231 0.000 0.898 63 Q HN 0.465 nan 8.270 nan 0.000 0.424 64 G N 0.414 108.974 108.800 -0.400 0.000 2.442 64 G HA2 -0.279 3.683 3.960 0.002 0.000 0.219 64 G HA3 -0.279 3.683 3.960 0.002 0.000 0.219 64 G C 1.305 176.159 174.900 -0.078 0.000 1.141 64 G CA 0.957 45.920 45.100 -0.229 0.000 0.763 64 G HN 0.390 nan 8.290 nan 0.000 0.554 65 K N 0.226 120.589 120.400 -0.062 0.000 2.057 65 K HA -0.064 4.257 4.320 0.002 0.000 0.207 65 K C 2.439 179.051 176.600 0.020 0.000 1.049 65 K CA 1.286 57.568 56.287 -0.008 0.000 0.931 65 K CB -0.141 32.347 32.500 -0.019 0.000 0.714 65 K HN 0.286 nan 8.250 nan 0.000 0.440 66 K N 1.215 121.611 120.400 -0.008 0.000 2.057 66 K HA -0.105 4.216 4.320 0.002 0.000 0.206 66 K C 2.008 178.654 176.600 0.076 0.000 1.050 66 K CA 1.053 57.360 56.287 0.033 0.000 0.935 66 K CB 0.064 32.576 32.500 0.020 0.000 0.715 66 K HN -0.075 nan 8.250 nan 0.000 0.439 67 V N 1.580 121.517 119.914 0.039 0.000 2.261 67 V HA -0.238 3.884 4.120 0.002 0.000 0.246 67 V C 2.332 178.539 176.094 0.189 0.000 1.047 67 V CA 1.461 63.827 62.300 0.110 0.000 1.015 67 V CB -0.350 31.508 31.823 0.058 0.000 0.642 67 V HN 0.312 nan 8.190 nan 0.000 0.446 68 L N 0.775 122.101 121.223 0.171 0.000 2.291 68 L HA 0.091 4.433 4.340 0.002 0.000 0.214 68 L C 2.284 179.365 176.870 0.352 0.000 1.120 68 L CA 1.798 56.803 54.840 0.274 0.000 0.799 68 L CB -0.971 41.224 42.059 0.227 0.000 0.925 68 L HN 0.299 nan 8.230 nan 0.000 0.446 69 G N -1.049 107.895 108.800 0.239 0.000 2.418 69 G HA2 -0.277 3.684 3.960 0.002 0.000 0.217 69 G HA3 -0.277 3.684 3.960 0.002 0.000 0.217 69 G C 1.623 176.663 174.900 0.234 0.000 1.158 69 G CA 0.721 45.954 45.100 0.221 0.000 0.771 69 G HN 0.530 nan 8.290 nan 0.000 0.545 70 A N 0.299 123.262 122.820 0.238 0.000 1.898 70 A HA 0.105 4.426 4.320 0.002 0.000 0.216 70 A C 2.166 179.964 177.584 0.358 0.000 1.181 70 A CA 1.500 53.692 52.037 0.257 0.000 0.620 70 A CB -0.556 18.610 19.000 0.277 0.000 0.819 70 A HN 0.396 nan 8.150 nan 0.000 0.442 71 F N 0.876 120.964 119.950 0.230 0.000 2.095 71 F HA -0.196 4.332 4.527 0.002 0.000 0.298 71 F C 2.731 178.572 175.800 0.068 0.000 1.104 71 F CA 1.978 60.087 58.000 0.182 0.000 1.232 71 F CB -0.439 38.612 39.000 0.085 0.000 0.987 71 F HN 0.239 nan 8.300 nan 0.000 0.475 72 S N 0.002 115.879 115.700 0.296 0.000 2.359 72 S HA -0.240 4.232 4.470 0.002 0.000 0.224 72 S C 1.818 176.402 174.600 -0.027 0.000 1.035 72 S CA 1.975 60.274 58.200 0.165 0.000 1.018 72 S CB -0.655 62.892 63.200 0.579 0.000 0.876 72 S HN 0.507 nan 8.310 nan 0.000 0.448 73 D N 0.543 120.967 120.400 0.039 0.000 2.144 73 D HA -0.002 4.639 4.640 0.002 0.000 0.199 73 D C 2.045 178.259 176.300 -0.144 0.000 0.984 73 D CA 1.198 55.178 54.000 -0.033 0.000 0.834 73 D CB -0.983 39.824 40.800 0.011 0.000 0.955 73 D HN 0.542 nan 8.370 nan 0.000 0.465 74 G N 0.469 109.168 108.800 -0.169 0.000 2.471 74 G HA2 -0.164 3.798 3.960 0.002 0.000 0.219 74 G HA3 -0.164 3.798 3.960 0.002 0.000 0.219 74 G C 1.587 176.320 174.900 -0.278 0.000 1.125 74 G CA 0.071 45.027 45.100 -0.240 0.000 0.775 74 G HN 0.282 nan 8.290 nan 0.000 0.548 75 L N 0.527 121.499 121.223 -0.418 0.000 2.456 75 L HA 0.046 4.387 4.340 0.002 0.000 0.224 75 L C 2.956 179.608 176.870 -0.364 0.000 1.148 75 L CA 0.501 55.068 54.840 -0.455 0.000 0.825 75 L CB -0.152 41.535 42.059 -0.619 0.000 0.937 75 L HN 0.289 nan 8.230 nan 0.000 0.450 76 A N -1.152 121.403 122.820 -0.441 0.000 2.235 76 A HA -0.058 4.263 4.320 0.002 0.000 0.208 76 A C 0.566 177.700 177.584 -0.750 0.000 1.172 76 A CA 0.518 52.203 52.037 -0.587 0.000 0.786 76 A CB -0.624 17.939 19.000 -0.728 0.000 0.804 76 A HN 0.561 nan 8.150 nan 0.000 0.479 77 H N -1.291 117.676 119.070 -0.171 0.000 2.779 77 H HA 0.346 4.903 4.556 0.002 0.000 0.230 77 H C 0.722 175.960 175.328 -0.150 0.000 1.365 77 H CA -0.431 55.522 56.048 -0.158 0.000 1.086 77 H CB 0.177 29.826 29.762 -0.188 0.000 2.038 77 H HN 0.218 nan 8.280 nan 0.000 0.558 78 L N 0.034 121.200 121.223 -0.095 0.000 2.265 78 L HA -0.128 4.213 4.340 0.002 0.000 0.215 78 L C 0.868 177.690 176.870 -0.080 0.000 1.117 78 L CA 1.176 55.952 54.840 -0.108 0.000 0.782 78 L CB 0.089 42.061 42.059 -0.144 0.000 0.914 78 L HN 0.451 nan 8.230 nan 0.000 0.441 79 D N -0.713 119.655 120.400 -0.053 0.000 2.342 79 D HA 0.013 4.655 4.640 0.002 0.000 0.221 79 D C 0.326 176.597 176.300 -0.047 0.000 1.101 79 D CA 0.382 54.351 54.000 -0.052 0.000 0.837 79 D CB 0.134 40.911 40.800 -0.039 0.000 0.938 79 D HN 0.163 nan 8.370 nan 0.000 0.508 80 N N 0.388 119.064 118.700 -0.040 0.000 2.604 80 N HA 0.093 4.834 4.740 0.002 0.000 0.284 80 N C 0.861 176.334 175.510 -0.061 0.000 1.716 80 N CA -0.031 52.982 53.050 -0.060 0.000 0.859 80 N CB 0.006 38.446 38.487 -0.078 0.000 1.403 80 N HN -0.105 nan 8.380 nan 0.000 0.501 81 L N 0.116 121.318 121.223 -0.035 0.000 2.046 81 L HA -0.073 4.268 4.340 0.002 0.000 0.208 81 L C 2.056 178.970 176.870 0.073 0.000 1.077 81 L CA 1.090 55.961 54.840 0.051 0.000 0.747 81 L CB -0.124 41.975 42.059 0.067 0.000 0.896 81 L HN 0.280 nan 8.230 nan 0.000 0.432 82 K N -0.043 120.341 120.400 -0.027 0.000 2.057 82 K HA -0.132 4.189 4.320 0.002 0.000 0.207 82 K C 2.125 178.724 176.600 -0.003 0.000 1.049 82 K CA 1.381 57.642 56.287 -0.042 0.000 0.931 82 K CB -0.448 31.919 32.500 -0.222 0.000 0.714 82 K HN 0.402 nan 8.250 nan 0.000 0.440 83 G N 0.857 109.625 108.800 -0.054 0.000 2.402 83 G HA2 -0.270 3.692 3.960 0.002 0.000 0.216 83 G HA3 -0.270 3.692 3.960 0.002 0.000 0.216 83 G C 1.617 176.439 174.900 -0.131 0.000 1.162 83 G CA 1.502 46.558 45.100 -0.073 0.000 0.777 83 G HN 0.449 nan 8.290 nan 0.000 0.539 84 T N -1.505 112.916 114.554 -0.222 0.000 2.833 84 T HA -0.045 4.306 4.350 0.002 0.000 0.269 84 T C 1.814 176.237 174.700 -0.461 0.000 1.054 84 T CA 0.947 62.796 62.100 -0.419 0.000 1.135 84 T CB -0.373 68.148 68.868 -0.578 0.000 0.869 84 T HN 0.101 nan 8.240 nan 0.000 0.466 85 F N 0.982 120.889 119.950 -0.072 0.000 2.664 85 F HA 0.683 5.211 4.527 0.003 0.000 0.303 85 F C 2.346 178.135 175.800 -0.019 0.000 1.092 85 F CA -0.813 57.152 58.000 -0.059 0.000 1.305 85 F CB -0.406 38.535 39.000 -0.099 0.000 1.054 85 F HN 0.247 nan 8.300 nan 0.000 0.565 86 A N 0.253 123.141 122.820 0.112 0.000 1.902 86 A HA -0.214 4.107 4.320 0.002 0.000 0.217 86 A C 2.400 180.044 177.584 0.101 0.000 1.181 86 A CA 2.474 54.580 52.037 0.115 0.000 0.623 86 A CB -1.258 17.786 19.000 0.074 0.000 0.818 86 A HN 0.391 nan 8.150 nan 0.000 0.443 87 T N -1.510 113.084 114.554 0.067 0.000 2.777 87 T HA -0.049 4.302 4.350 0.002 0.000 0.266 87 T C 1.833 176.599 174.700 0.111 0.000 1.040 87 T CA 1.403 63.541 62.100 0.064 0.000 1.141 87 T CB -0.534 68.355 68.868 0.034 0.000 0.868 87 T HN 0.274 nan 8.240 nan 0.000 0.444 88 L N 1.053 122.372 121.223 0.161 0.000 2.141 88 L HA -0.037 4.305 4.340 0.002 0.000 0.209 88 L C 3.199 180.243 176.870 0.290 0.000 1.094 88 L CA 1.143 56.137 54.840 0.257 0.000 0.763 88 L CB -0.636 41.594 42.059 0.285 0.000 0.908 88 L HN 0.374 nan 8.230 nan 0.000 0.437 89 S N -0.083 115.739 115.700 0.204 0.000 2.353 89 S HA -0.292 4.180 4.470 0.002 0.000 0.222 89 S C 1.952 176.642 174.600 0.151 0.000 1.035 89 S CA 1.933 60.274 58.200 0.236 0.000 1.025 89 S CB -0.138 63.207 63.200 0.243 0.000 0.902 89 S HN 0.461 nan 8.310 nan 0.000 0.440 90 E N -0.211 120.046 120.200 0.096 0.000 2.085 90 E HA -0.196 4.155 4.350 0.002 0.000 0.194 90 E C 2.107 178.697 176.600 -0.016 0.000 0.994 90 E CA 1.470 57.883 56.400 0.022 0.000 0.801 90 E CB -0.280 29.439 29.700 0.032 0.000 0.743 90 E HN 0.480 nan 8.360 nan 0.000 0.453 91 L N 0.336 121.584 121.223 0.041 0.000 2.046 91 L HA -0.158 4.184 4.340 0.002 0.000 0.208 91 L C 1.947 178.761 176.870 -0.094 0.000 1.077 91 L CA 2.052 56.879 54.840 -0.022 0.000 0.747 91 L CB -0.502 41.563 42.059 0.010 0.000 0.896 91 L HN 0.183 nan 8.230 nan 0.000 0.432 92 H N -2.222 116.837 119.070 -0.018 0.000 2.423 92 H HA -0.146 4.412 4.556 0.002 0.000 0.297 92 H C 2.369 177.595 175.328 -0.170 0.000 1.075 92 H CA 1.695 57.767 56.048 0.041 0.000 1.342 92 H CB -0.518 29.470 29.762 0.377 0.000 1.395 92 H HN 0.539 nan 8.280 nan 0.000 0.530 93 C N 0.363 119.399 119.300 -0.441 0.000 2.508 93 C HA -0.095 4.367 4.460 0.002 0.000 0.280 93 C C 2.214 176.919 174.990 -0.476 0.000 1.262 93 C CA 1.139 59.664 59.018 -0.822 0.000 1.706 93 C CB -0.453 26.549 27.740 -1.230 0.000 2.078 93 C HN 0.538 nan 8.230 nan 0.000 0.480 94 D N 0.111 120.314 120.400 -0.328 0.000 2.162 94 D HA -0.018 4.623 4.640 0.002 0.000 0.203 94 D C 2.210 178.314 176.300 -0.325 0.000 0.967 94 D CA 1.067 54.944 54.000 -0.204 0.000 0.840 94 D CB -0.193 40.581 40.800 -0.043 0.000 0.972 94 D HN 0.504 nan 8.370 nan 0.000 0.482 95 K N -0.311 119.855 120.400 -0.389 0.000 2.367 95 K HA 0.260 4.582 4.320 0.002 0.000 0.198 95 K C 2.073 178.423 176.600 -0.417 0.000 1.132 95 K CA 0.083 56.191 56.287 -0.300 0.000 0.941 95 K CB 0.287 32.708 32.500 -0.132 0.000 1.052 95 K HN 0.141 nan 8.250 nan 0.000 0.507 96 L N 0.203 121.170 121.223 -0.425 0.000 2.477 96 L HA 0.111 4.452 4.340 0.002 0.000 0.220 96 L C -0.414 176.379 176.870 -0.130 0.000 1.106 96 L CA 0.155 54.847 54.840 -0.246 0.000 0.851 96 L CB -0.651 41.219 42.059 -0.315 0.000 0.994 96 L HN 0.336 nan 8.230 nan 0.000 0.462 97 H N -1.372 117.720 119.070 0.036 0.000 2.677 97 H HA -0.115 4.442 4.556 0.002 0.000 0.321 97 H C -0.463 174.992 175.328 0.212 0.000 1.171 97 H CA -0.099 56.016 56.048 0.112 0.000 1.139 97 H CB -2.107 27.716 29.762 0.101 0.000 1.515 97 H HN 0.014 nan 8.280 nan 0.000 0.423 98 V N 1.044 121.059 119.914 0.168 0.000 2.385 98 V HA 0.064 4.186 4.120 0.002 0.000 0.269 98 V C 0.840 176.984 176.094 0.084 0.000 1.043 98 V CA -0.619 61.702 62.300 0.035 0.000 0.906 98 V CB 1.416 33.128 31.823 -0.185 0.000 0.995 98 V HN 0.445 nan 8.190 nan 0.000 0.467 99 D N 7.501 127.947 120.400 0.078 0.000 2.450 99 D HA 0.081 4.722 4.640 0.002 0.000 0.247 99 D C -1.572 174.473 176.300 -0.425 0.000 1.162 99 D CA -1.668 52.290 54.000 -0.071 0.000 0.879 99 D CB 1.855 42.665 40.800 0.016 0.000 1.163 99 D HN 0.232 nan 8.370 nan 0.000 0.472 100 P HA -0.110 nan 4.420 nan 0.000 0.223 100 P C 0.941 177.981 177.300 -0.432 0.000 1.144 100 P CA 0.624 63.286 63.100 -0.730 0.000 0.783 100 P CB 0.295 31.730 31.700 -0.442 0.000 0.771 101 E N -0.117 119.929 120.200 -0.257 0.000 2.130 101 E HA -0.222 4.130 4.350 0.002 0.000 0.196 101 E C 1.566 178.073 176.600 -0.156 0.000 0.998 101 E CA 1.245 57.563 56.400 -0.136 0.000 0.806 101 E CB -1.096 28.570 29.700 -0.055 0.000 0.738 101 E HN 0.456 nan 8.360 nan 0.000 0.459 102 N N -0.056 118.496 118.700 -0.247 0.000 2.149 102 N HA -0.147 4.594 4.740 0.002 0.000 0.188 102 N C 1.593 177.017 175.510 -0.144 0.000 1.019 102 N CA 1.131 54.059 53.050 -0.202 0.000 0.857 102 N CB -0.250 38.109 38.487 -0.214 0.000 0.997 102 N HN 0.087 nan 8.380 nan 0.000 0.426 103 F N 1.077 120.987 119.950 -0.066 0.000 2.171 103 F HA -0.003 4.525 4.527 0.002 0.000 0.300 103 F C 2.250 177.999 175.800 -0.086 0.000 1.090 103 F CA 0.738 58.686 58.000 -0.087 0.000 1.293 103 F CB -0.496 38.431 39.000 -0.122 0.000 1.013 103 F HN -0.038 nan 8.300 nan 0.000 0.486 104 R N 0.526 121.069 120.500 0.072 0.000 2.073 104 R HA -0.101 4.241 4.340 0.002 0.000 0.234 104 R C 2.346 178.615 176.300 -0.052 0.000 1.134 104 R CA 1.101 57.207 56.100 0.011 0.000 0.952 104 R CB -1.212 29.078 30.300 -0.017 0.000 0.850 104 R HN 0.352 nan 8.270 nan 0.000 0.433 105 L N 0.580 121.720 121.223 -0.137 0.000 2.046 105 L HA -0.195 4.147 4.340 0.002 0.000 0.208 105 L C 2.520 179.305 176.870 -0.142 0.000 1.077 105 L CA 0.754 55.420 54.840 -0.290 0.000 0.747 105 L CB -0.542 41.211 42.059 -0.509 0.000 0.896 105 L HN 0.117 nan 8.230 nan 0.000 0.432 106 L N 0.368 121.545 121.223 -0.076 0.000 2.046 106 L HA -0.088 4.254 4.340 0.002 0.000 0.208 106 L C 2.363 179.217 176.870 -0.025 0.000 1.077 106 L CA 2.132 56.946 54.840 -0.043 0.000 0.747 106 L CB -1.128 40.930 42.059 -0.002 0.000 0.896 106 L HN 0.141 nan 8.230 nan 0.000 0.432 107 G N -0.443 108.356 108.800 -0.001 0.000 2.440 107 G HA2 -0.383 3.579 3.960 0.002 0.000 0.218 107 G HA3 -0.383 3.579 3.960 0.002 0.000 0.218 107 G C 1.564 176.489 174.900 0.041 0.000 1.154 107 G CA 0.833 45.945 45.100 0.019 0.000 0.767 107 G HN 0.520 nan 8.290 nan 0.000 0.552 108 N N 0.800 119.520 118.700 0.033 0.000 2.036 108 N HA -0.148 4.593 4.740 0.002 0.000 0.195 108 N C 2.315 177.865 175.510 0.067 0.000 1.037 108 N CA 1.934 55.019 53.050 0.059 0.000 0.855 108 N CB -0.588 37.922 38.487 0.038 0.000 1.033 108 N HN 0.186 nan 8.380 nan 0.000 0.423 109 V N 1.429 121.378 119.914 0.059 0.000 2.343 109 V HA -0.195 3.926 4.120 0.002 0.000 0.247 109 V C 2.587 178.679 176.094 -0.002 0.000 1.051 109 V CA 1.396 63.721 62.300 0.042 0.000 1.036 109 V CB -0.678 31.169 31.823 0.041 0.000 0.654 109 V HN 0.287 nan 8.190 nan 0.000 0.451 110 L N 0.047 121.261 121.223 -0.015 0.000 2.042 110 L HA -0.126 4.216 4.340 0.002 0.000 0.210 110 L C 2.374 179.226 176.870 -0.029 0.000 1.076 110 L CA 1.850 56.668 54.840 -0.037 0.000 0.749 110 L CB -0.564 41.440 42.059 -0.092 0.000 0.893 110 L HN 0.126 nan 8.230 nan 0.000 0.432 111 V N -1.041 118.893 119.914 0.033 0.000 2.287 111 V HA -0.387 3.735 4.120 0.002 0.000 0.248 111 V C 2.650 178.692 176.094 -0.087 0.000 1.053 111 V CA 2.005 64.341 62.300 0.059 0.000 1.027 111 V CB -0.913 31.040 31.823 0.217 0.000 0.646 111 V HN 0.660 nan 8.190 nan 0.000 0.447 112 C N -0.746 118.539 119.300 -0.025 0.000 2.425 112 C HA -0.110 4.352 4.460 0.002 0.000 0.277 112 C C 2.749 177.682 174.990 -0.095 0.000 1.280 112 C CA 0.863 59.850 59.018 -0.051 0.000 1.744 112 C CB -0.889 26.835 27.740 -0.026 0.000 1.989 112 C HN 0.453 nan 8.230 nan 0.000 0.491 113 V N 0.848 120.711 119.914 -0.085 0.000 2.427 113 V HA -0.189 3.933 4.120 0.002 0.000 0.248 113 V C 2.313 178.342 176.094 -0.108 0.000 1.051 113 V CA 1.700 63.971 62.300 -0.048 0.000 1.048 113 V CB -0.557 31.241 31.823 -0.043 0.000 0.666 113 V HN 0.558 nan 8.190 nan 0.000 0.456 114 L N 0.050 121.118 121.223 -0.259 0.000 2.083 114 L HA -0.150 4.191 4.340 0.002 0.000 0.209 114 L C 2.732 179.245 176.870 -0.595 0.000 1.083 114 L CA 1.512 56.132 54.840 -0.367 0.000 0.752 114 L CB -0.806 40.891 42.059 -0.603 0.000 0.899 114 L HN 0.360 nan 8.230 nan 0.000 0.433 115 A N -0.944 121.360 122.820 -0.861 0.000 1.877 115 A HA -0.284 4.037 4.320 0.002 0.000 0.216 115 A C 2.233 179.785 177.584 -0.053 0.000 1.186 115 A CA 1.724 53.507 52.037 -0.423 0.000 0.620 115 A CB -1.012 17.911 19.000 -0.128 0.000 0.822 115 A HN 0.512 nan 8.150 nan 0.000 0.443 116 H N -2.028 116.952 119.070 -0.150 0.000 2.319 116 H HA -0.223 4.334 4.556 0.002 0.000 0.299 116 H C 2.190 177.445 175.328 -0.121 0.000 1.092 116 H CA 1.773 57.762 56.048 -0.098 0.000 1.302 116 H CB -0.192 29.515 29.762 -0.091 0.000 1.373 116 H HN 0.734 nan 8.280 nan 0.000 0.497 117 H N -0.773 118.120 119.070 -0.294 0.000 2.395 117 H HA -0.105 4.452 4.556 0.002 0.000 0.299 117 H C 1.135 176.121 175.328 -0.569 0.000 1.070 117 H CA 1.470 57.188 56.048 -0.551 0.000 1.356 117 H CB 0.102 29.424 29.762 -0.733 0.000 1.401 117 H HN 0.322 nan 8.280 nan 0.000 0.524 118 F N -0.127 119.738 119.950 -0.141 0.000 2.720 118 F HA 0.217 4.745 4.527 0.002 0.000 0.301 118 F C 1.912 177.700 175.800 -0.019 0.000 1.103 118 F CA 0.619 58.572 58.000 -0.078 0.000 1.291 118 F CB 0.260 39.303 39.000 0.073 0.000 1.086 118 F HN 0.365 nan 8.300 nan 0.000 0.592 119 G N 1.845 110.719 108.800 0.123 0.000 2.622 119 G HA2 -0.528 3.433 3.960 0.002 0.000 0.307 119 G HA3 -0.528 3.433 3.960 0.002 0.000 0.307 119 G C 1.243 176.239 174.900 0.161 0.000 1.226 119 G CA 0.972 46.133 45.100 0.101 0.000 0.997 119 G HN 0.402 nan 8.290 nan 0.000 0.551 120 K N 0.925 121.392 120.400 0.111 0.000 2.280 120 K HA 0.034 4.356 4.320 0.002 0.000 0.202 120 K C 2.051 178.725 176.600 0.124 0.000 1.047 120 K CA 2.443 58.792 56.287 0.103 0.000 0.942 120 K CB -0.289 32.250 32.500 0.065 0.000 0.739 120 K HN 0.643 nan 8.250 nan 0.000 0.457 121 E N -0.655 119.642 120.200 0.162 0.000 2.347 121 E HA -0.072 4.280 4.350 0.002 0.000 0.196 121 E C -0.391 176.316 176.600 0.179 0.000 1.008 121 E CA 0.074 56.561 56.400 0.145 0.000 0.852 121 E CB 0.003 29.790 29.700 0.143 0.000 0.783 121 E HN 0.382 nan 8.360 nan 0.000 0.505 122 F N 2.391 122.391 119.950 0.083 0.000 2.640 122 F HA 0.081 4.609 4.527 0.002 0.000 0.354 122 F C 0.343 176.185 175.800 0.070 0.000 1.213 122 F CA -0.310 57.736 58.000 0.076 0.000 1.314 122 F CB -0.449 38.621 39.000 0.117 0.000 1.679 122 F HN -0.182 nan 8.300 nan 0.000 0.622 123 T N 0.573 115.072 114.554 -0.092 0.000 2.748 123 T HA 0.172 4.523 4.350 0.002 0.000 0.304 123 T C -1.535 173.068 174.700 -0.162 0.000 1.041 123 T CA -1.347 60.708 62.100 -0.074 0.000 1.033 123 T CB 0.930 69.770 68.868 -0.046 0.000 0.995 123 T HN 0.119 nan 8.240 nan 0.000 0.536 124 P HA -0.002 nan 4.420 nan 0.000 0.215 124 P C -1.490 175.751 177.300 -0.099 0.000 1.153 124 P CA 1.203 64.258 63.100 -0.074 0.000 0.853 124 P CB -1.138 30.549 31.700 -0.021 0.000 0.788 125 P HA -0.067 nan 4.420 nan 0.000 0.219 125 P C 1.584 178.825 177.300 -0.099 0.000 1.150 125 P CA 0.894 63.953 63.100 -0.069 0.000 0.814 125 P CB -0.383 31.291 31.700 -0.044 0.000 0.787 126 V N 0.157 119.974 119.914 -0.162 0.000 2.343 126 V HA -0.270 3.851 4.120 0.002 0.000 0.247 126 V C 2.719 178.641 176.094 -0.287 0.000 1.051 126 V CA 1.896 64.089 62.300 -0.178 0.000 1.036 126 V CB -1.228 30.466 31.823 -0.214 0.000 0.654 126 V HN 0.193 nan 8.190 nan 0.000 0.451 127 Q N 0.132 119.564 119.800 -0.613 0.000 2.061 127 Q HA -0.248 4.093 4.340 0.002 0.000 0.204 127 Q C 2.246 178.226 176.000 -0.033 0.000 0.984 127 Q CA 2.217 57.752 55.803 -0.446 0.000 0.846 127 Q CB -0.296 28.264 28.738 -0.296 0.000 0.902 127 Q HN 0.619 nan 8.270 nan 0.000 0.421 128 A N 0.733 123.526 122.820 -0.044 0.000 1.933 128 A HA -0.117 4.205 4.320 0.002 0.000 0.218 128 A C 2.285 179.882 177.584 0.022 0.000 1.175 128 A CA 1.697 53.740 52.037 0.010 0.000 0.628 128 A CB -0.943 18.053 19.000 -0.006 0.000 0.814 128 A HN 0.584 nan 8.150 nan 0.000 0.444 129 A N -1.438 121.381 122.820 -0.003 0.000 1.877 129 A HA -0.112 4.210 4.320 0.002 0.000 0.216 129 A C 2.090 179.638 177.584 -0.061 0.000 1.186 129 A CA 1.595 53.604 52.037 -0.047 0.000 0.620 129 A CB -0.833 18.115 19.000 -0.087 0.000 0.822 129 A HN 0.579 nan 8.150 nan 0.000 0.443 130 Y N 0.233 120.568 120.300 0.058 0.000 2.293 130 Y HA -0.186 4.365 4.550 0.002 0.000 0.291 130 Y C 2.834 178.819 175.900 0.142 0.000 1.137 130 Y CA 1.597 59.788 58.100 0.152 0.000 1.202 130 Y CB -0.016 38.631 38.460 0.312 0.000 0.990 130 Y HN 0.335 nan 8.280 nan 0.000 0.537 131 Q N 0.497 120.437 119.800 0.233 0.000 2.084 131 Q HA -0.199 4.143 4.340 0.002 0.000 0.202 131 Q C 2.027 178.084 176.000 0.095 0.000 0.978 131 Q CA 1.399 57.298 55.803 0.159 0.000 0.844 131 Q CB -0.303 28.508 28.738 0.122 0.000 0.898 131 Q HN 0.510 nan 8.270 nan 0.000 0.426 132 K N 0.040 120.470 120.400 0.050 0.000 2.057 132 K HA -0.098 4.223 4.320 0.002 0.000 0.207 132 K C 2.228 178.821 176.600 -0.011 0.000 1.049 132 K CA 1.279 57.571 56.287 0.009 0.000 0.931 132 K CB -0.092 32.398 32.500 -0.017 0.000 0.714 132 K HN -0.009 nan 8.250 nan 0.000 0.440 133 V N 1.369 121.268 119.914 -0.026 0.000 2.307 133 V HA -0.218 3.903 4.120 0.002 0.000 0.245 133 V C 2.383 178.506 176.094 0.050 0.000 1.045 133 V CA 1.891 64.161 62.300 -0.050 0.000 1.024 133 V CB -0.453 31.280 31.823 -0.150 0.000 0.651 133 V HN 0.256 nan 8.190 nan 0.000 0.449 134 V N -0.737 119.271 119.914 0.157 0.000 2.515 134 V HA -0.103 4.018 4.120 0.002 0.000 0.250 134 V C 2.461 178.605 176.094 0.083 0.000 1.058 134 V CA 1.801 64.213 62.300 0.187 0.000 1.064 134 V CB -1.308 30.632 31.823 0.196 0.000 0.675 134 V HN 0.373 nan 8.190 nan 0.000 0.461 135 A N 1.486 124.340 122.820 0.057 0.000 1.902 135 A HA 0.046 4.367 4.320 0.002 0.000 0.217 135 A C 2.409 179.987 177.584 -0.011 0.000 1.181 135 A CA 2.030 54.082 52.037 0.025 0.000 0.623 135 A CB -1.530 17.486 19.000 0.025 0.000 0.818 135 A HN 0.709 nan 8.150 nan 0.000 0.443 136 G N -0.689 108.092 108.800 -0.032 0.000 2.408 136 G HA2 -0.075 3.886 3.960 0.002 0.000 0.217 136 G HA3 -0.075 3.886 3.960 0.002 0.000 0.217 136 G C 1.493 176.338 174.900 -0.092 0.000 1.150 136 G CA 1.213 46.272 45.100 -0.069 0.000 0.776 136 G HN 0.316 nan 8.290 nan 0.000 0.542 137 V N 1.530 121.378 119.914 -0.109 0.000 2.307 137 V HA -0.106 4.015 4.120 0.002 0.000 0.245 137 V C 3.326 179.233 176.094 -0.313 0.000 1.045 137 V CA 1.968 64.112 62.300 -0.260 0.000 1.024 137 V CB -0.871 30.809 31.823 -0.238 0.000 0.651 137 V HN 0.462 nan 8.190 nan 0.000 0.449 138 A N 0.492 123.220 122.820 -0.153 0.000 1.908 138 A HA -0.246 4.075 4.320 0.002 0.000 0.218 138 A C 2.063 179.613 177.584 -0.057 0.000 1.181 138 A CA 2.146 54.130 52.037 -0.089 0.000 0.627 138 A CB -0.703 18.330 19.000 0.054 0.000 0.818 138 A HN 0.589 nan 8.150 nan 0.000 0.445 139 N N 0.410 119.086 118.700 -0.041 0.000 2.166 139 N HA -0.092 4.650 4.740 0.002 0.000 0.186 139 N C 1.867 177.377 175.510 0.001 0.000 1.019 139 N CA 1.550 54.597 53.050 -0.004 0.000 0.856 139 N CB -0.603 37.877 38.487 -0.011 0.000 0.993 139 N HN 0.478 nan 8.380 nan 0.000 0.426 140 A N 1.027 123.809 122.820 -0.064 0.000 1.902 140 A HA -0.035 4.287 4.320 0.002 0.000 0.217 140 A C 2.320 179.904 177.584 -0.001 0.000 1.181 140 A CA 0.905 52.930 52.037 -0.020 0.000 0.623 140 A CB -0.732 18.280 19.000 0.020 0.000 0.818 140 A HN 0.226 nan 8.150 nan 0.000 0.443 141 L N -0.994 120.094 121.223 -0.224 0.000 2.275 141 L HA -0.111 4.230 4.340 0.002 0.000 0.215 141 L C 2.727 179.636 176.870 0.065 0.000 1.119 141 L CA 0.793 55.439 54.840 -0.323 0.000 0.790 141 L CB -0.231 41.144 42.059 -1.141 0.000 0.919 141 L HN 0.438 nan 8.230 nan 0.000 0.443 142 A N -2.025 120.860 122.820 0.109 0.000 2.178 142 A HA -0.132 4.190 4.320 0.002 0.000 0.211 142 A C 2.097 179.848 177.584 0.278 0.000 1.157 142 A CA 0.299 52.401 52.037 0.108 0.000 0.780 142 A CB -0.659 18.340 19.000 -0.002 0.000 0.828 142 A HN 0.427 nan 8.150 nan 0.000 0.476 143 H N 0.123 119.295 119.070 0.169 0.000 2.462 143 H HA 0.038 4.595 4.556 0.001 0.000 0.292 143 H C 0.543 175.987 175.328 0.193 0.000 1.049 143 H CA 1.073 57.207 56.048 0.144 0.000 1.334 143 H CB 0.301 30.116 29.762 0.088 0.000 1.404 143 H HN 0.191 nan 8.280 nan 0.000 0.544 144 K N 0.673 121.214 120.400 0.235 0.000 2.410 144 K HA 0.027 4.349 4.320 0.002 0.000 0.200 144 K C -0.477 176.263 176.600 0.234 0.000 1.023 144 K CA -0.256 56.117 56.287 0.143 0.000 1.149 144 K CB -0.328 32.251 32.500 0.130 0.000 0.859 144 K HN 0.187 nan 8.250 nan 0.000 0.514 145 Y N 1.822 122.194 120.300 0.120 0.000 2.480 145 Y HA 0.014 4.566 4.550 0.003 0.000 0.338 145 Y C 1.208 177.189 175.900 0.135 0.000 1.220 145 Y CA 0.267 58.434 58.100 0.113 0.000 1.430 145 Y CB 0.402 38.905 38.460 0.072 0.000 1.311 145 Y HN 0.329 nan 8.280 nan 0.000 0.575 146 H N 0.000 119.134 119.070 0.106 0.000 2.539 146 H HA 0.000 4.557 4.556 0.002 0.000 0.296 146 H CA 0.000 56.085 56.048 0.062 0.000 1.023 146 H CB 0.000 29.771 29.762 0.016 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496