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 2hhb_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.119 176.094 0.041 0.000 1.182 1 V CA 0.000 62.305 62.300 0.008 0.000 1.235 1 V CB 0.000 31.812 31.823 -0.019 0.000 1.184 2 H N 1.891 120.933 119.070 -0.046 0.000 2.623 2 H HA 0.710 5.269 4.556 0.004 0.000 0.299 2 H C -1.686 173.613 175.328 -0.048 0.000 1.052 2 H CA -0.516 55.506 56.048 -0.044 0.000 1.231 2 H CB 1.200 30.942 29.762 -0.033 0.000 1.389 2 H HN 0.674 nan 8.280 nan 0.000 0.469 3 L N 4.535 125.454 121.223 -0.506 0.000 2.334 3 L HA 0.221 4.564 4.340 0.006 0.000 0.276 3 L C 0.996 177.536 176.870 -0.551 0.000 1.014 3 L CA -0.999 53.569 54.840 -0.452 0.000 0.815 3 L CB 2.109 44.011 42.059 -0.261 0.000 1.268 3 L HN 0.653 nan 8.230 nan 0.000 0.428 4 T N -1.386 112.922 114.554 -0.410 0.000 2.856 4 T HA 0.153 4.506 4.350 0.006 0.000 0.306 4 T C -1.640 172.957 174.700 -0.171 0.000 1.062 4 T CA -1.215 60.734 62.100 -0.251 0.000 1.083 4 T CB 0.895 69.678 68.868 -0.141 0.000 0.984 4 T HN 0.464 nan 8.240 nan 0.000 0.542 5 P HA -0.054 nan 4.420 nan 0.000 0.226 5 P C 1.174 178.426 177.300 -0.079 0.000 1.153 5 P CA 0.777 63.822 63.100 -0.091 0.000 0.777 5 P CB 0.120 31.783 31.700 -0.062 0.000 0.794 6 E N 0.670 120.825 120.200 -0.075 0.000 2.250 6 E HA -0.093 4.260 4.350 0.006 0.000 0.192 6 E C 1.597 178.152 176.600 -0.074 0.000 0.986 6 E CA 0.707 57.071 56.400 -0.061 0.000 0.849 6 E CB -0.721 28.951 29.700 -0.045 0.000 0.797 6 E HN 0.315 nan 8.360 nan 0.000 0.482 7 E N 1.375 121.516 120.200 -0.099 0.000 2.072 7 E HA -0.113 4.240 4.350 0.006 0.000 0.191 7 E C 2.072 178.590 176.600 -0.136 0.000 0.985 7 E CA 0.991 57.321 56.400 -0.117 0.000 0.801 7 E CB -0.030 29.585 29.700 -0.142 0.000 0.750 7 E HN 0.176 nan 8.360 nan 0.000 0.452 8 K N 0.910 121.227 120.400 -0.139 0.000 2.097 8 K HA -0.143 4.181 4.320 0.006 0.000 0.206 8 K C 2.331 178.870 176.600 -0.102 0.000 1.049 8 K CA 1.576 57.779 56.287 -0.139 0.000 0.933 8 K CB -0.042 32.380 32.500 -0.131 0.000 0.717 8 K HN 0.070 nan 8.250 nan 0.000 0.442 9 S N -0.199 115.455 115.700 -0.076 0.000 2.436 9 S HA 0.013 4.486 4.470 0.006 0.000 0.228 9 S C 2.090 176.673 174.600 -0.028 0.000 1.014 9 S CA 0.657 58.829 58.200 -0.046 0.000 0.950 9 S CB -0.006 63.173 63.200 -0.036 0.000 0.784 9 S HN 0.361 nan 8.310 nan 0.000 0.504 10 A N 1.438 124.234 122.820 -0.039 0.000 1.902 10 A HA 0.063 4.387 4.320 0.006 0.000 0.217 10 A C 2.389 179.996 177.584 0.038 0.000 1.181 10 A CA 1.731 53.764 52.037 -0.006 0.000 0.623 10 A CB -1.120 17.865 19.000 -0.025 0.000 0.818 10 A HN 0.471 nan 8.150 nan 0.000 0.443 11 V N -0.709 119.163 119.914 -0.071 0.000 2.307 11 V HA -0.195 3.929 4.120 0.006 0.000 0.245 11 V C 2.756 178.893 176.094 0.073 0.000 1.045 11 V CA 2.435 64.630 62.300 -0.174 0.000 1.024 11 V CB -1.053 30.499 31.823 -0.451 0.000 0.651 11 V HN 0.592 nan 8.190 nan 0.000 0.449 12 T N 0.257 114.820 114.554 0.017 0.000 2.708 12 T HA -0.179 4.174 4.350 0.006 0.000 0.266 12 T C 2.018 176.802 174.700 0.140 0.000 1.037 12 T CA 1.733 63.879 62.100 0.076 0.000 1.146 12 T CB -0.382 68.489 68.868 0.005 0.000 0.865 12 T HN 0.564 nan 8.240 nan 0.000 0.435 13 A N 1.338 124.214 122.820 0.094 0.000 1.902 13 A HA 0.039 4.362 4.320 0.006 0.000 0.217 13 A C 2.279 179.910 177.584 0.078 0.000 1.181 13 A CA 0.983 53.064 52.037 0.073 0.000 0.623 13 A CB -0.769 18.253 19.000 0.036 0.000 0.818 13 A HN 0.429 nan 8.150 nan 0.000 0.443 14 L N -1.300 119.990 121.223 0.112 0.000 2.093 14 L HA -0.120 4.223 4.340 0.006 0.000 0.208 14 L C 2.251 179.162 176.870 0.068 0.000 1.085 14 L CA 1.622 56.450 54.840 -0.021 0.000 0.755 14 L CB -0.670 41.440 42.059 0.085 0.000 0.904 14 L HN 0.794 nan 8.230 nan 0.000 0.435 15 W N 0.772 122.134 121.300 0.104 0.000 2.519 15 W HA -0.081 4.582 4.660 0.005 0.000 0.266 15 W C 1.813 178.390 176.519 0.096 0.000 1.253 15 W CA 1.013 58.447 57.345 0.149 0.000 1.274 15 W CB -0.115 29.467 29.460 0.204 0.000 1.114 15 W HN 0.276 nan 8.180 nan 0.000 0.596 16 G N 0.716 109.614 108.800 0.163 0.000 2.509 16 G HA2 -0.253 3.710 3.960 0.006 0.000 0.218 16 G HA3 -0.253 3.710 3.960 0.006 0.000 0.218 16 G C 1.462 176.365 174.900 0.006 0.000 1.124 16 G CA 0.479 45.622 45.100 0.073 0.000 0.776 16 G HN 0.233 nan 8.290 nan 0.000 0.547 17 K N -0.185 120.219 120.400 0.006 0.000 2.404 17 K HA 0.198 4.522 4.320 0.006 0.000 0.194 17 K C 0.022 176.662 176.600 0.068 0.000 1.023 17 K CA -0.222 56.111 56.287 0.076 0.000 1.094 17 K CB 0.955 33.559 32.500 0.174 0.000 0.841 17 K HN 0.120 nan 8.250 nan 0.000 0.523 18 V N 3.006 122.829 119.914 -0.152 0.000 2.461 18 V HA 0.024 4.147 4.120 0.006 0.000 0.275 18 V C 0.189 176.084 176.094 -0.332 0.000 1.047 18 V CA -0.845 61.255 62.300 -0.333 0.000 0.955 18 V CB 0.980 32.314 31.823 -0.814 0.000 0.988 18 V HN 0.236 nan 8.190 nan 0.000 0.471 19 N N 4.745 123.280 118.700 -0.274 0.000 2.399 19 N HA 0.066 4.809 4.740 0.006 0.000 0.259 19 N C 0.829 176.203 175.510 -0.226 0.000 1.160 19 N CA 0.154 53.085 53.050 -0.199 0.000 0.946 19 N CB 1.600 40.001 38.487 -0.143 0.000 1.156 19 N HN 0.417 nan 8.380 nan 0.000 0.489 20 V N 3.343 123.148 119.914 -0.183 0.000 2.490 20 V HA -0.218 3.905 4.120 0.006 0.000 0.250 20 V C 1.339 177.391 176.094 -0.069 0.000 1.061 20 V CA 1.623 63.849 62.300 -0.123 0.000 1.064 20 V CB -0.275 31.548 31.823 -0.000 0.000 0.670 20 V HN 0.589 nan 8.190 nan 0.000 0.461 21 D N -0.342 120.023 120.400 -0.058 0.000 2.097 21 D HA -0.175 4.468 4.640 0.006 0.000 0.197 21 D C 2.143 178.408 176.300 -0.059 0.000 0.984 21 D CA 1.585 55.562 54.000 -0.038 0.000 0.826 21 D CB -0.206 40.579 40.800 -0.026 0.000 0.973 21 D HN 0.638 nan 8.370 nan 0.000 0.460 22 E N 0.582 120.730 120.200 -0.086 0.000 2.051 22 E HA -0.143 4.210 4.350 0.006 0.000 0.192 22 E C 1.983 178.507 176.600 -0.126 0.000 0.991 22 E CA 0.993 57.336 56.400 -0.096 0.000 0.799 22 E CB 0.016 29.653 29.700 -0.105 0.000 0.748 22 E HN -0.010 nan 8.360 nan 0.000 0.449 23 V N 0.812 120.612 119.914 -0.190 0.000 2.427 23 V HA -0.144 3.979 4.120 0.006 0.000 0.248 23 V C 2.350 178.371 176.094 -0.121 0.000 1.051 23 V CA 1.780 63.955 62.300 -0.208 0.000 1.048 23 V CB -0.742 30.894 31.823 -0.312 0.000 0.666 23 V HN 0.554 nan 8.190 nan 0.000 0.456 24 G N 0.196 108.944 108.800 -0.087 0.000 2.433 24 G HA2 -0.177 3.786 3.960 0.006 0.000 0.216 24 G HA3 -0.177 3.786 3.960 0.006 0.000 0.216 24 G C 1.655 176.529 174.900 -0.042 0.000 1.186 24 G CA 0.944 46.017 45.100 -0.045 0.000 0.779 24 G HN 0.567 nan 8.290 nan 0.000 0.543 25 G N 0.178 108.954 108.800 -0.040 0.000 2.418 25 G HA2 -0.149 3.814 3.960 0.006 0.000 0.217 25 G HA3 -0.149 3.814 3.960 0.006 0.000 0.217 25 G C 1.625 176.502 174.900 -0.038 0.000 1.158 25 G CA 1.080 46.161 45.100 -0.031 0.000 0.771 25 G HN 0.456 nan 8.290 nan 0.000 0.545 26 E N 0.421 120.591 120.200 -0.049 0.000 2.051 26 E HA -0.101 4.252 4.350 0.006 0.000 0.192 26 E C 2.983 179.553 176.600 -0.050 0.000 0.991 26 E CA 0.940 57.311 56.400 -0.047 0.000 0.799 26 E CB -0.178 29.495 29.700 -0.045 0.000 0.748 26 E HN 0.374 nan 8.360 nan 0.000 0.449 27 A N 1.124 123.911 122.820 -0.056 0.000 1.877 27 A HA -0.171 4.152 4.320 0.006 0.000 0.216 27 A C 2.157 179.721 177.584 -0.033 0.000 1.186 27 A CA 1.047 53.054 52.037 -0.050 0.000 0.620 27 A CB -0.586 18.375 19.000 -0.065 0.000 0.822 27 A HN 0.226 nan 8.150 nan 0.000 0.443 28 L N 0.097 121.301 121.223 -0.031 0.000 2.046 28 L HA -0.019 4.325 4.340 0.006 0.000 0.208 28 L C 2.458 179.301 176.870 -0.046 0.000 1.077 28 L CA 2.227 57.051 54.840 -0.027 0.000 0.747 28 L CB -1.060 40.986 42.059 -0.022 0.000 0.896 28 L HN 0.327 nan 8.230 nan 0.000 0.432 29 G N -1.022 107.751 108.800 -0.044 0.000 2.446 29 G HA2 -0.292 3.671 3.960 0.006 0.000 0.217 29 G HA3 -0.292 3.671 3.960 0.006 0.000 0.217 29 G C 1.789 176.654 174.900 -0.058 0.000 1.168 29 G CA 0.850 45.921 45.100 -0.048 0.000 0.771 29 G HN 0.354 nan 8.290 nan 0.000 0.551 30 R N -0.637 119.826 120.500 -0.060 0.000 2.096 30 R HA 0.052 4.395 4.340 0.006 0.000 0.235 30 R C 2.479 178.734 176.300 -0.076 0.000 1.127 30 R CA 0.923 56.974 56.100 -0.082 0.000 0.968 30 R CB -0.456 29.794 30.300 -0.083 0.000 0.861 30 R HN 0.371 nan 8.270 nan 0.000 0.440 31 L N 0.401 121.611 121.223 -0.021 0.000 2.042 31 L HA -0.166 4.178 4.340 0.006 0.000 0.210 31 L C 1.571 178.430 176.870 -0.018 0.000 1.076 31 L CA 1.698 56.565 54.840 0.045 0.000 0.749 31 L CB -0.228 41.871 42.059 0.067 0.000 0.893 31 L HN 0.111 nan 8.230 nan 0.000 0.432 32 L N -1.464 119.733 121.223 -0.043 0.000 2.291 32 L HA -0.036 4.307 4.340 0.006 0.000 0.214 32 L C 2.310 179.128 176.870 -0.087 0.000 1.120 32 L CA 0.929 55.739 54.840 -0.050 0.000 0.799 32 L CB -0.932 41.100 42.059 -0.046 0.000 0.925 32 L HN 0.118 nan 8.230 nan 0.000 0.446 33 V N -1.762 118.085 119.914 -0.111 0.000 2.379 33 V HA -0.108 4.015 4.120 0.006 0.000 0.243 33 V C 2.276 178.241 176.094 -0.215 0.000 1.035 33 V CA 0.923 63.145 62.300 -0.130 0.000 1.035 33 V CB 0.138 31.892 31.823 -0.115 0.000 0.673 33 V HN 0.157 nan 8.190 nan 0.000 0.457 34 V N -1.423 118.293 119.914 -0.330 0.000 2.788 34 V HA -0.039 4.084 4.120 0.006 0.000 0.251 34 V C 0.576 176.171 176.094 -0.832 0.000 1.068 34 V CA 1.089 63.046 62.300 -0.573 0.000 1.090 34 V CB -0.430 30.961 31.823 -0.719 0.000 0.710 34 V HN 0.604 nan 8.190 nan 0.000 0.467 35 Y N 0.360 120.413 120.300 -0.412 0.000 2.658 35 Y HA 0.391 4.952 4.550 0.019 0.000 0.362 35 Y C -1.770 173.591 175.900 -0.898 0.000 1.017 35 Y CA -2.999 54.508 58.100 -0.989 0.000 1.134 35 Y CB 0.482 38.306 38.460 -1.061 0.000 1.144 35 Y HN 0.144 nan 8.280 nan 0.000 0.655 36 P HA -0.146 nan 4.420 nan 0.000 0.226 36 P C 1.047 178.358 177.300 0.018 0.000 1.153 36 P CA 1.182 64.224 63.100 -0.097 0.000 0.777 36 P CB -0.061 31.648 31.700 0.016 0.000 0.794 37 W N 0.987 122.342 121.300 0.092 0.000 2.525 37 W HA -0.066 4.589 4.660 -0.007 0.000 0.259 37 W C 1.595 178.142 176.519 0.046 0.000 1.253 37 W CA 1.453 58.824 57.345 0.043 0.000 1.262 37 W CB -2.435 27.044 29.460 0.032 0.000 1.122 37 W HN -0.066 nan 8.180 nan 0.000 0.607 38 T N -1.601 112.894 114.554 -0.099 0.000 3.007 38 T HA -0.170 4.183 4.350 0.006 0.000 0.270 38 T C 1.512 176.366 174.700 0.255 0.000 1.107 38 T CA 1.400 63.574 62.100 0.125 0.000 1.118 38 T CB -0.562 68.353 68.868 0.079 0.000 0.889 38 T HN 0.459 nan 8.240 nan 0.000 0.506 39 Q N 0.557 120.449 119.800 0.152 0.000 2.364 39 Q HA -0.042 4.302 4.340 0.006 0.000 0.209 39 Q C 2.359 178.391 176.000 0.053 0.000 0.977 39 Q CA 0.750 56.668 55.803 0.192 0.000 0.885 39 Q CB -0.337 28.460 28.738 0.099 0.000 0.941 39 Q HN 0.600 nan 8.270 nan 0.000 0.464 40 R N 0.432 120.856 120.500 -0.127 0.000 2.174 40 R HA -0.202 4.141 4.340 0.006 0.000 0.253 40 R C 0.984 176.949 176.300 -0.559 0.000 1.165 40 R CA 1.591 57.457 56.100 -0.390 0.000 0.984 40 R CB -0.135 29.755 30.300 -0.683 0.000 0.873 40 R HN 0.241 nan 8.270 nan 0.000 0.456 41 F N -1.754 118.007 119.950 -0.314 0.000 2.765 41 F HA 0.176 4.702 4.527 -0.000 0.000 0.302 41 F C 0.256 175.435 175.800 -1.035 0.000 1.111 41 F CA -0.006 57.563 58.000 -0.718 0.000 1.359 41 F CB 0.572 38.931 39.000 -1.069 0.000 1.097 41 F HN -0.082 nan 8.300 nan 0.000 0.577 42 F N -0.066 119.771 119.950 -0.189 0.000 2.790 42 F HA 0.174 4.702 4.527 0.002 0.000 0.371 42 F C 1.265 176.912 175.800 -0.256 0.000 1.293 42 F CA -0.506 57.187 58.000 -0.512 0.000 1.205 42 F CB -0.065 38.486 39.000 -0.747 0.000 1.047 42 F HN -0.018 nan 8.300 nan 0.000 0.510 43 E N -0.681 119.503 120.200 -0.027 0.000 2.482 43 E HA -0.105 4.249 4.350 0.006 0.000 0.196 43 E C 1.944 178.612 176.600 0.113 0.000 1.047 43 E CA 0.934 57.366 56.400 0.052 0.000 0.869 43 E CB -0.040 29.673 29.700 0.021 0.000 0.836 43 E HN 0.354 nan 8.360 nan 0.000 0.520 44 S N 0.174 115.963 115.700 0.147 0.000 2.603 44 S HA -0.010 4.464 4.470 0.006 0.000 0.229 44 S C 1.258 176.100 174.600 0.403 0.000 0.972 44 S CA 0.042 58.380 58.200 0.231 0.000 0.935 44 S CB -0.625 62.709 63.200 0.223 0.000 0.769 44 S HN 0.373 nan 8.310 nan 0.000 0.536 45 F N 1.223 121.232 119.950 0.098 0.000 2.727 45 F HA 0.367 4.899 4.527 0.008 0.000 0.302 45 F C 1.704 177.534 175.800 0.050 0.000 1.097 45 F CA -0.022 58.026 58.000 0.081 0.000 1.330 45 F CB 0.571 39.630 39.000 0.099 0.000 1.084 45 F HN 0.561 nan 8.300 nan 0.000 0.578 46 G N 0.584 109.517 108.800 0.223 0.000 2.378 46 G HA2 -0.211 3.753 3.960 0.006 0.000 0.198 46 G HA3 -0.211 3.753 3.960 0.006 0.000 0.198 46 G C -1.629 173.336 174.900 0.109 0.000 1.223 46 G CA -0.703 44.471 45.100 0.124 0.000 1.088 46 G HN 0.049 nan 8.290 nan 0.000 0.530 47 D N 0.692 121.137 120.400 0.075 0.000 2.316 47 D HA 0.568 5.211 4.640 0.006 0.000 0.245 47 D C 1.063 177.399 176.300 0.059 0.000 1.171 47 D CA -0.219 53.815 54.000 0.057 0.000 0.856 47 D CB 0.613 41.434 40.800 0.036 0.000 1.090 47 D HN 0.426 nan 8.370 nan 0.000 0.476 48 L N 3.089 124.347 121.223 0.059 0.000 3.168 48 L HA 0.095 4.438 4.340 0.006 0.000 0.277 48 L C 1.681 178.570 176.870 0.032 0.000 1.245 48 L CA -0.096 54.775 54.840 0.052 0.000 1.035 48 L CB 0.261 42.362 42.059 0.072 0.000 1.399 48 L HN 0.382 nan 8.230 nan 0.000 0.580 49 S N -1.633 114.083 115.700 0.027 0.000 2.425 49 S HA 0.007 4.480 4.470 0.006 0.000 0.225 49 S C 1.046 175.652 174.600 0.010 0.000 1.024 49 S CA 0.580 58.792 58.200 0.020 0.000 0.951 49 S CB -0.172 63.039 63.200 0.019 0.000 0.796 49 S HN 0.416 nan 8.310 nan 0.000 0.498 50 T N -2.256 112.301 114.554 0.005 0.000 2.924 50 T HA 0.602 4.955 4.350 0.006 0.000 0.291 50 T C -2.579 172.114 174.700 -0.011 0.000 1.045 50 T CA -1.990 60.108 62.100 -0.004 0.000 1.015 50 T CB 1.543 70.408 68.868 -0.004 0.000 1.103 50 T HN -0.207 nan 8.240 nan 0.000 0.496 51 P HA -0.115 nan 4.420 nan 0.000 0.217 51 P C 0.986 178.271 177.300 -0.024 0.000 1.151 51 P CA 1.244 64.326 63.100 -0.031 0.000 0.849 51 P CB 0.045 31.721 31.700 -0.040 0.000 0.787 52 D N -0.990 119.399 120.400 -0.018 0.000 2.194 52 D HA -0.038 4.605 4.640 0.006 0.000 0.204 52 D C 1.948 178.242 176.300 -0.010 0.000 0.964 52 D CA 1.192 55.183 54.000 -0.016 0.000 0.846 52 D CB -0.272 40.520 40.800 -0.013 0.000 0.962 52 D HN 0.102 nan 8.370 nan 0.000 0.490 53 A N 1.229 124.046 122.820 -0.005 0.000 1.873 53 A HA -0.117 4.206 4.320 0.006 0.000 0.215 53 A C 2.575 180.162 177.584 0.004 0.000 1.186 53 A CA 1.048 53.086 52.037 0.002 0.000 0.616 53 A CB -0.807 18.198 19.000 0.009 0.000 0.823 53 A HN 0.098 nan 8.150 nan 0.000 0.442 54 V N 0.127 120.042 119.914 0.002 0.000 2.287 54 V HA -0.301 3.822 4.120 0.006 0.000 0.248 54 V C 2.651 178.741 176.094 -0.008 0.000 1.053 54 V CA 2.075 64.377 62.300 0.002 0.000 1.027 54 V CB -0.735 31.081 31.823 -0.011 0.000 0.646 54 V HN 0.504 nan 8.190 nan 0.000 0.447 55 M N 0.439 120.029 119.600 -0.017 0.000 2.296 55 M HA 0.020 4.504 4.480 0.006 0.000 0.265 55 M C 2.084 178.373 176.300 -0.018 0.000 1.064 55 M CA 1.780 57.067 55.300 -0.022 0.000 1.109 55 M CB -1.483 31.101 32.600 -0.026 0.000 1.396 55 M HN 0.447 nan 8.290 nan 0.000 0.430 56 G N -0.037 108.754 108.800 -0.014 0.000 3.088 56 G HA2 -0.063 3.900 3.960 0.006 0.000 0.217 56 G HA3 -0.063 3.900 3.960 0.006 0.000 0.217 56 G C 0.589 175.480 174.900 -0.016 0.000 1.159 56 G CA -0.280 44.811 45.100 -0.015 0.000 0.760 56 G HN 0.378 nan 8.290 nan 0.000 0.550 57 N N 1.576 120.269 118.700 -0.011 0.000 2.452 57 N HA 0.071 4.814 4.740 0.006 0.000 0.266 57 N C -1.157 174.328 175.510 -0.042 0.000 1.209 57 N CA -1.325 51.716 53.050 -0.015 0.000 0.929 57 N CB 2.126 40.620 38.487 0.013 0.000 1.063 57 N HN -0.014 nan 8.380 nan 0.000 0.472 58 P HA -0.069 nan 4.420 nan 0.000 0.221 58 P C 0.639 177.858 177.300 -0.136 0.000 1.150 58 P CA 1.206 64.261 63.100 -0.076 0.000 0.800 58 P CB 0.469 32.130 31.700 -0.065 0.000 0.787 59 K N -0.352 119.905 120.400 -0.237 0.000 2.217 59 K HA -0.012 4.312 4.320 0.006 0.000 0.202 59 K C 2.046 178.383 176.600 -0.439 0.000 1.051 59 K CA 0.703 56.680 56.287 -0.517 0.000 0.952 59 K CB -0.450 31.469 32.500 -0.968 0.000 0.736 59 K HN -0.040 nan 8.250 nan 0.000 0.453 60 V N 1.917 121.743 119.914 -0.147 0.000 2.307 60 V HA -0.266 3.857 4.120 0.006 0.000 0.245 60 V C 1.965 178.080 176.094 0.035 0.000 1.045 60 V CA 1.710 64.045 62.300 0.058 0.000 1.024 60 V CB -0.359 31.494 31.823 0.050 0.000 0.651 60 V HN 0.284 nan 8.190 nan 0.000 0.449 61 K N 0.516 120.907 120.400 -0.014 0.000 2.032 61 K HA -0.160 4.163 4.320 0.006 0.000 0.209 61 K C 2.320 178.923 176.600 0.006 0.000 1.048 61 K CA 1.597 57.878 56.287 -0.010 0.000 0.927 61 K CB -0.478 32.008 32.500 -0.024 0.000 0.712 61 K HN 0.470 nan 8.250 nan 0.000 0.441 62 A N 1.024 123.841 122.820 -0.006 0.000 1.902 62 A HA -0.218 4.105 4.320 0.006 0.000 0.217 62 A C 2.001 179.645 177.584 0.100 0.000 1.181 62 A CA 1.836 53.886 52.037 0.021 0.000 0.623 62 A CB -0.666 18.320 19.000 -0.024 0.000 0.818 62 A HN 0.376 nan 8.150 nan 0.000 0.443 63 H N -0.556 118.533 119.070 0.032 0.000 2.403 63 H HA 0.094 4.653 4.556 0.004 0.000 0.298 63 H C 2.147 177.548 175.328 0.121 0.000 1.059 63 H CA 1.407 57.539 56.048 0.140 0.000 1.363 63 H CB -0.598 29.346 29.762 0.303 0.000 1.410 63 H HN 0.317 nan 8.280 nan 0.000 0.528 64 G N 0.831 109.665 108.800 0.055 0.000 2.469 64 G HA2 -0.378 3.585 3.960 0.006 0.000 0.219 64 G HA3 -0.378 3.585 3.960 0.006 0.000 0.219 64 G C 1.714 176.599 174.900 -0.026 0.000 1.150 64 G CA 1.044 46.130 45.100 -0.024 0.000 0.763 64 G HN 0.486 nan 8.290 nan 0.000 0.561 65 K N 0.582 120.984 120.400 0.003 0.000 2.097 65 K HA -0.032 4.292 4.320 0.006 0.000 0.205 65 K C 2.391 179.016 176.600 0.041 0.000 1.050 65 K CA 1.397 57.698 56.287 0.022 0.000 0.938 65 K CB -0.202 32.312 32.500 0.023 0.000 0.718 65 K HN 0.303 nan 8.250 nan 0.000 0.442 66 K N 0.390 120.806 120.400 0.027 0.000 2.026 66 K HA -0.100 4.223 4.320 0.006 0.000 0.208 66 K C 1.900 178.525 176.600 0.042 0.000 1.048 66 K CA 1.425 57.740 56.287 0.048 0.000 0.929 66 K CB 0.054 32.603 32.500 0.082 0.000 0.713 66 K HN -0.009 nan 8.250 nan 0.000 0.439 67 V N 1.308 121.188 119.914 -0.056 0.000 2.358 67 V HA -0.209 3.915 4.120 0.006 0.000 0.246 67 V C 2.229 178.403 176.094 0.134 0.000 1.047 67 V CA 1.449 63.754 62.300 0.008 0.000 1.035 67 V CB -0.264 31.493 31.823 -0.111 0.000 0.658 67 V HN 0.375 nan 8.190 nan 0.000 0.452 68 L N 0.054 121.353 121.223 0.125 0.000 2.240 68 L HA 0.009 4.352 4.340 0.006 0.000 0.211 68 L C 2.458 179.551 176.870 0.371 0.000 1.106 68 L CA 1.201 56.196 54.840 0.257 0.000 0.793 68 L CB -0.755 41.419 42.059 0.192 0.000 0.927 68 L HN 0.477 nan 8.230 nan 0.000 0.446 69 G N -0.367 108.579 108.800 0.243 0.000 2.446 69 G HA2 -0.312 3.651 3.960 0.006 0.000 0.217 69 G HA3 -0.312 3.651 3.960 0.006 0.000 0.217 69 G C 1.665 176.707 174.900 0.236 0.000 1.168 69 G CA 0.806 46.043 45.100 0.228 0.000 0.771 69 G HN 0.490 nan 8.290 nan 0.000 0.551 70 A N 0.079 123.039 122.820 0.234 0.000 1.969 70 A HA 0.156 4.479 4.320 0.006 0.000 0.218 70 A C 2.150 179.934 177.584 0.333 0.000 1.169 70 A CA 1.371 53.552 52.037 0.240 0.000 0.635 70 A CB -0.478 18.681 19.000 0.265 0.000 0.810 70 A HN 0.415 nan 8.150 nan 0.000 0.445 71 F N 1.272 121.353 119.950 0.219 0.000 2.134 71 F HA -0.170 4.359 4.527 0.003 0.000 0.299 71 F C 2.489 178.337 175.800 0.081 0.000 1.097 71 F CA 1.874 59.978 58.000 0.174 0.000 1.264 71 F CB -0.134 38.921 39.000 0.092 0.000 1.001 71 F HN 0.205 nan 8.300 nan 0.000 0.479 72 S N 0.289 116.173 115.700 0.307 0.000 2.368 72 S HA -0.213 4.260 4.470 0.006 0.000 0.225 72 S C 1.476 176.072 174.600 -0.007 0.000 1.030 72 S CA 1.524 59.838 58.200 0.190 0.000 0.999 72 S CB -0.510 62.985 63.200 0.492 0.000 0.844 72 S HN 0.450 nan 8.310 nan 0.000 0.459 73 D N 1.112 121.547 120.400 0.057 0.000 2.218 73 D HA -0.032 4.611 4.640 0.006 0.000 0.204 73 D C 1.968 178.247 176.300 -0.033 0.000 0.976 73 D CA 1.066 55.075 54.000 0.015 0.000 0.853 73 D CB -0.680 40.131 40.800 0.019 0.000 0.939 73 D HN 0.495 nan 8.370 nan 0.000 0.481 74 G N -0.054 108.680 108.800 -0.111 0.000 2.511 74 G HA2 -0.115 3.849 3.960 0.006 0.000 0.217 74 G HA3 -0.115 3.849 3.960 0.006 0.000 0.217 74 G C 1.387 176.157 174.900 -0.216 0.000 1.133 74 G CA -0.065 44.966 45.100 -0.115 0.000 0.792 74 G HN 0.156 nan 8.290 nan 0.000 0.539 75 L N 1.051 122.050 121.223 -0.374 0.000 2.376 75 L HA 0.229 4.572 4.340 0.006 0.000 0.219 75 L C 2.815 179.497 176.870 -0.312 0.000 1.133 75 L CA 0.962 55.550 54.840 -0.419 0.000 0.816 75 L CB -0.452 41.256 42.059 -0.585 0.000 0.933 75 L HN 0.267 nan 8.230 nan 0.000 0.449 76 A N -2.101 120.526 122.820 -0.323 0.000 2.218 76 A HA 0.003 4.327 4.320 0.006 0.000 0.209 76 A C 0.431 177.545 177.584 -0.783 0.000 1.168 76 A CA 0.389 52.124 52.037 -0.502 0.000 0.804 76 A CB -0.653 18.020 19.000 -0.545 0.000 0.834 76 A HN 0.564 nan 8.150 nan 0.000 0.482 77 H N -1.717 117.258 119.070 -0.158 0.000 2.901 77 H HA 0.270 4.828 4.556 0.005 0.000 0.227 77 H C 0.518 175.768 175.328 -0.129 0.000 1.390 77 H CA -0.575 55.390 56.048 -0.139 0.000 1.120 77 H CB 0.334 30.000 29.762 -0.160 0.000 2.131 77 H HN 0.150 nan 8.280 nan 0.000 0.549 78 L N 0.621 121.795 121.223 -0.082 0.000 2.261 78 L HA -0.120 4.223 4.340 0.006 0.000 0.216 78 L C 1.150 177.988 176.870 -0.054 0.000 1.114 78 L CA 1.587 56.370 54.840 -0.094 0.000 0.777 78 L CB -0.130 41.841 42.059 -0.147 0.000 0.910 78 L HN 0.472 nan 8.230 nan 0.000 0.440 79 D N -1.004 119.376 120.400 -0.034 0.000 2.355 79 D HA -0.016 4.627 4.640 0.006 0.000 0.218 79 D C 0.640 176.933 176.300 -0.012 0.000 1.004 79 D CA 0.417 54.406 54.000 -0.019 0.000 0.880 79 D CB -0.023 40.769 40.800 -0.014 0.000 0.911 79 D HN 0.539 nan 8.370 nan 0.000 0.528 80 N N -0.067 118.630 118.700 -0.005 0.000 2.700 80 N HA 0.076 4.819 4.740 0.006 0.000 0.242 80 N C 0.565 176.060 175.510 -0.025 0.000 1.541 80 N CA -0.130 52.906 53.050 -0.024 0.000 0.764 80 N CB 0.146 38.614 38.487 -0.032 0.000 1.319 80 N HN -0.194 nan 8.380 nan 0.000 0.518 81 L N 0.603 121.828 121.223 0.004 0.000 2.042 81 L HA -0.121 4.223 4.340 0.006 0.000 0.210 81 L C 2.273 179.208 176.870 0.108 0.000 1.076 81 L CA 1.224 56.119 54.840 0.092 0.000 0.749 81 L CB -0.287 41.821 42.059 0.082 0.000 0.893 81 L HN 0.487 nan 8.230 nan 0.000 0.432 82 K N -0.070 120.326 120.400 -0.008 0.000 2.044 82 K HA -0.174 4.150 4.320 0.006 0.000 0.210 82 K C 2.080 178.669 176.600 -0.018 0.000 1.049 82 K CA 1.538 57.793 56.287 -0.054 0.000 0.927 82 K CB -0.500 31.851 32.500 -0.248 0.000 0.713 82 K HN 0.428 nan 8.250 nan 0.000 0.443 83 G N 0.033 108.797 108.800 -0.059 0.000 2.403 83 G HA2 -0.186 3.777 3.960 0.006 0.000 0.216 83 G HA3 -0.186 3.777 3.960 0.006 0.000 0.216 83 G C 1.420 176.239 174.900 -0.136 0.000 1.154 83 G CA 1.034 46.088 45.100 -0.076 0.000 0.784 83 G HN 0.221 nan 8.290 nan 0.000 0.538 84 T N 0.595 115.022 114.554 -0.212 0.000 2.788 84 T HA -0.038 4.315 4.350 0.006 0.000 0.268 84 T C 1.631 176.046 174.700 -0.475 0.000 1.044 84 T CA 0.775 62.613 62.100 -0.437 0.000 1.139 84 T CB -0.256 68.248 68.868 -0.607 0.000 0.867 84 T HN 0.291 nan 8.240 nan 0.000 0.454 85 F N 0.405 120.303 119.950 -0.088 0.000 2.695 85 F HA 0.480 5.014 4.527 0.012 0.000 0.303 85 F C 2.127 177.914 175.800 -0.022 0.000 1.091 85 F CA -0.472 57.487 58.000 -0.067 0.000 1.300 85 F CB -0.116 38.824 39.000 -0.099 0.000 1.071 85 F HN 0.073 nan 8.300 nan 0.000 0.578 86 A N 0.143 123.025 122.820 0.103 0.000 1.917 86 A HA -0.210 4.113 4.320 0.006 0.000 0.219 86 A C 2.263 179.899 177.584 0.086 0.000 1.182 86 A CA 2.593 54.693 52.037 0.105 0.000 0.633 86 A CB -1.120 17.916 19.000 0.060 0.000 0.819 86 A HN 0.306 nan 8.150 nan 0.000 0.448 87 T N 0.405 114.990 114.554 0.052 0.000 2.737 87 T HA -0.070 4.283 4.350 0.006 0.000 0.265 87 T C 1.821 176.579 174.700 0.097 0.000 1.038 87 T CA 1.462 63.591 62.100 0.048 0.000 1.144 87 T CB -0.397 68.481 68.868 0.017 0.000 0.866 87 T HN 0.365 nan 8.240 nan 0.000 0.434 88 L N 0.941 122.255 121.223 0.151 0.000 2.131 88 L HA -0.101 4.242 4.340 0.006 0.000 0.210 88 L C 2.883 179.945 176.870 0.321 0.000 1.092 88 L CA 0.893 55.892 54.840 0.265 0.000 0.759 88 L CB -0.616 41.634 42.059 0.318 0.000 0.903 88 L HN 0.291 nan 8.230 nan 0.000 0.435 89 S N -0.101 115.725 115.700 0.210 0.000 2.353 89 S HA -0.282 4.192 4.470 0.006 0.000 0.222 89 S C 1.970 176.653 174.600 0.139 0.000 1.035 89 S CA 1.843 60.169 58.200 0.211 0.000 1.025 89 S CB -0.144 63.182 63.200 0.211 0.000 0.902 89 S HN 0.445 nan 8.310 nan 0.000 0.440 90 E N -0.184 120.058 120.200 0.070 0.000 2.118 90 E HA -0.176 4.178 4.350 0.006 0.000 0.195 90 E C 2.107 178.692 176.600 -0.025 0.000 0.992 90 E CA 1.314 57.704 56.400 -0.018 0.000 0.804 90 E CB -0.234 29.458 29.700 -0.014 0.000 0.741 90 E HN 0.483 nan 8.360 nan 0.000 0.458 91 L N 0.305 121.547 121.223 0.032 0.000 2.017 91 L HA -0.175 4.169 4.340 0.006 0.000 0.208 91 L C 1.895 178.717 176.870 -0.081 0.000 1.073 91 L CA 2.040 56.864 54.840 -0.028 0.000 0.745 91 L CB -0.454 41.600 42.059 -0.008 0.000 0.894 91 L HN 0.150 nan 8.230 nan 0.000 0.432 92 H N -2.230 116.843 119.070 0.005 0.000 2.457 92 H HA -0.119 4.441 4.556 0.007 0.000 0.294 92 H C 2.302 177.583 175.328 -0.077 0.000 1.064 92 H CA 1.498 57.590 56.048 0.073 0.000 1.330 92 H CB -0.351 29.628 29.762 0.361 0.000 1.395 92 H HN 0.548 nan 8.280 nan 0.000 0.541 93 C N 0.206 119.327 119.300 -0.299 0.000 2.587 93 C HA -0.082 4.381 4.460 0.006 0.000 0.282 93 C C 2.240 177.087 174.990 -0.238 0.000 1.277 93 C CA 1.024 59.663 59.018 -0.631 0.000 1.702 93 C CB -0.384 26.721 27.740 -1.058 0.000 2.113 93 C HN 0.529 nan 8.230 nan 0.000 0.490 94 D N 0.195 120.493 120.400 -0.171 0.000 2.162 94 D HA -0.023 4.621 4.640 0.006 0.000 0.203 94 D C 2.246 178.386 176.300 -0.266 0.000 0.967 94 D CA 1.040 54.990 54.000 -0.084 0.000 0.840 94 D CB -0.241 40.560 40.800 0.002 0.000 0.972 94 D HN 0.467 nan 8.370 nan 0.000 0.482 95 K N -0.099 120.106 120.400 -0.324 0.000 2.287 95 K HA 0.233 4.556 4.320 0.006 0.000 0.199 95 K C 2.123 178.385 176.600 -0.564 0.000 1.061 95 K CA 0.174 56.242 56.287 -0.366 0.000 0.976 95 K CB 0.207 32.597 32.500 -0.184 0.000 0.898 95 K HN 0.174 nan 8.250 nan 0.000 0.492 96 L N 0.019 120.969 121.223 -0.455 0.000 2.463 96 L HA 0.130 4.474 4.340 0.006 0.000 0.219 96 L C -0.259 176.518 176.870 -0.154 0.000 1.088 96 L CA 0.061 54.726 54.840 -0.292 0.000 0.849 96 L CB -0.326 41.586 42.059 -0.247 0.000 1.012 96 L HN 0.287 nan 8.230 nan 0.000 0.468 97 H N -0.921 118.186 119.070 0.061 0.000 2.826 97 H HA -0.098 4.460 4.556 0.004 0.000 0.306 97 H C -0.345 175.110 175.328 0.211 0.000 1.235 97 H CA 0.134 56.258 56.048 0.127 0.000 1.150 97 H CB -2.182 27.650 29.762 0.117 0.000 1.409 97 H HN 0.055 nan 8.280 nan 0.000 0.420 98 V N 1.533 121.558 119.914 0.185 0.000 2.385 98 V HA 0.040 4.164 4.120 0.006 0.000 0.269 98 V C 1.044 177.154 176.094 0.028 0.000 1.043 98 V CA -0.554 61.687 62.300 -0.098 0.000 0.906 98 V CB 1.690 33.326 31.823 -0.310 0.000 0.995 98 V HN 0.274 nan 8.190 nan 0.000 0.467 99 D N 8.545 128.981 120.400 0.060 0.000 2.472 99 D HA 0.036 4.679 4.640 0.006 0.000 0.248 99 D C -1.270 174.772 176.300 -0.430 0.000 1.174 99 D CA -1.548 52.410 54.000 -0.071 0.000 0.883 99 D CB 1.703 42.530 40.800 0.044 0.000 1.149 99 D HN 0.262 nan 8.370 nan 0.000 0.488 100 P HA -0.138 nan 4.420 nan 0.000 0.228 100 P C 0.977 177.971 177.300 -0.510 0.000 1.151 100 P CA 0.648 63.253 63.100 -0.824 0.000 0.770 100 P CB 0.324 31.684 31.700 -0.567 0.000 0.786 101 E N 0.808 120.831 120.200 -0.295 0.000 2.160 101 E HA -0.192 4.162 4.350 0.006 0.000 0.195 101 E C 1.807 178.303 176.600 -0.172 0.000 0.991 101 E CA 1.235 57.539 56.400 -0.159 0.000 0.810 101 E CB -0.955 28.702 29.700 -0.071 0.000 0.742 101 E HN 0.135 nan 8.360 nan 0.000 0.466 102 N N -0.338 118.196 118.700 -0.276 0.000 2.223 102 N HA -0.151 4.593 4.740 0.006 0.000 0.185 102 N C 1.365 176.785 175.510 -0.151 0.000 1.016 102 N CA 1.153 54.075 53.050 -0.214 0.000 0.863 102 N CB -0.298 38.031 38.487 -0.263 0.000 0.983 102 N HN 0.250 nan 8.380 nan 0.000 0.429 103 F N 1.684 121.594 119.950 -0.067 0.000 2.171 103 F HA -0.034 4.498 4.527 0.007 0.000 0.300 103 F C 2.430 178.194 175.800 -0.060 0.000 1.090 103 F CA 0.670 58.621 58.000 -0.083 0.000 1.293 103 F CB -0.708 38.216 39.000 -0.126 0.000 1.013 103 F HN -0.036 nan 8.300 nan 0.000 0.486 104 R N 0.202 120.754 120.500 0.087 0.000 2.066 104 R HA -0.091 4.252 4.340 0.006 0.000 0.232 104 R C 2.266 178.565 176.300 -0.002 0.000 1.131 104 R CA 1.248 57.371 56.100 0.038 0.000 0.955 104 R CB -0.763 29.541 30.300 0.006 0.000 0.851 104 R HN 0.297 nan 8.270 nan 0.000 0.432 105 L N 0.468 121.652 121.223 -0.066 0.000 2.017 105 L HA -0.193 4.150 4.340 0.006 0.000 0.208 105 L C 2.431 179.286 176.870 -0.026 0.000 1.073 105 L CA 0.825 55.573 54.840 -0.154 0.000 0.745 105 L CB -0.445 41.407 42.059 -0.345 0.000 0.894 105 L HN 0.188 nan 8.230 nan 0.000 0.432 106 L N 0.240 121.475 121.223 0.020 0.000 2.141 106 L HA -0.035 4.308 4.340 0.006 0.000 0.209 106 L C 2.329 179.213 176.870 0.023 0.000 1.094 106 L CA 1.877 56.742 54.840 0.042 0.000 0.763 106 L CB -0.959 41.143 42.059 0.071 0.000 0.908 106 L HN 0.123 nan 8.230 nan 0.000 0.437 107 G N -0.569 108.254 108.800 0.038 0.000 2.440 107 G HA2 -0.317 3.647 3.960 0.006 0.000 0.218 107 G HA3 -0.317 3.647 3.960 0.006 0.000 0.218 107 G C 1.446 176.383 174.900 0.061 0.000 1.154 107 G CA 0.903 46.032 45.100 0.047 0.000 0.767 107 G HN 0.448 nan 8.290 nan 0.000 0.552 108 N N 0.142 118.881 118.700 0.066 0.000 2.216 108 N HA -0.053 4.691 4.740 0.006 0.000 0.183 108 N C 2.360 177.920 175.510 0.083 0.000 1.017 108 N CA 0.848 53.950 53.050 0.087 0.000 0.861 108 N CB -0.387 38.155 38.487 0.091 0.000 0.986 108 N HN 0.182 nan 8.380 nan 0.000 0.428 109 V N 1.559 121.524 119.914 0.084 0.000 2.343 109 V HA -0.172 3.951 4.120 0.006 0.000 0.247 109 V C 2.357 178.451 176.094 -0.000 0.000 1.051 109 V CA 1.002 63.337 62.300 0.058 0.000 1.036 109 V CB -0.515 31.355 31.823 0.078 0.000 0.654 109 V HN 0.200 nan 8.190 nan 0.000 0.451 110 L N -0.008 121.204 121.223 -0.019 0.000 2.083 110 L HA -0.111 4.233 4.340 0.006 0.000 0.209 110 L C 2.302 179.131 176.870 -0.068 0.000 1.083 110 L CA 1.810 56.612 54.840 -0.064 0.000 0.752 110 L CB -0.466 41.523 42.059 -0.117 0.000 0.899 110 L HN 0.127 nan 8.230 nan 0.000 0.433 111 V N -1.366 118.547 119.914 -0.001 0.000 2.427 111 V HA -0.321 3.802 4.120 0.006 0.000 0.248 111 V C 2.632 178.666 176.094 -0.101 0.000 1.051 111 V CA 1.729 64.033 62.300 0.007 0.000 1.048 111 V CB -0.749 31.184 31.823 0.184 0.000 0.666 111 V HN 0.639 nan 8.190 nan 0.000 0.456 112 C N -0.653 118.628 119.300 -0.032 0.000 2.413 112 C HA -0.129 4.334 4.460 0.006 0.000 0.276 112 C C 2.754 177.695 174.990 -0.081 0.000 1.248 112 C CA 1.080 60.075 59.018 -0.038 0.000 1.742 112 C CB -0.808 26.920 27.740 -0.021 0.000 2.017 112 C HN 0.445 nan 8.230 nan 0.000 0.481 113 V N 0.539 120.395 119.914 -0.096 0.000 2.379 113 V HA -0.165 3.958 4.120 0.006 0.000 0.245 113 V C 2.310 178.328 176.094 -0.127 0.000 1.044 113 V CA 1.645 63.903 62.300 -0.070 0.000 1.036 113 V CB -0.541 31.234 31.823 -0.081 0.000 0.664 113 V HN 0.541 nan 8.190 nan 0.000 0.453 114 L N 0.091 121.148 121.223 -0.277 0.000 2.017 114 L HA -0.182 4.161 4.340 0.006 0.000 0.208 114 L C 2.764 179.336 176.870 -0.497 0.000 1.073 114 L CA 1.709 56.316 54.840 -0.387 0.000 0.745 114 L CB -0.849 40.783 42.059 -0.711 0.000 0.894 114 L HN 0.370 nan 8.230 nan 0.000 0.432 115 A N -1.029 121.366 122.820 -0.709 0.000 1.883 115 A HA -0.296 4.027 4.320 0.006 0.000 0.217 115 A C 2.260 179.832 177.584 -0.021 0.000 1.186 115 A CA 1.845 53.707 52.037 -0.291 0.000 0.624 115 A CB -1.050 17.925 19.000 -0.041 0.000 0.822 115 A HN 0.541 nan 8.150 nan 0.000 0.444 116 H N -2.118 116.878 119.070 -0.124 0.000 2.353 116 H HA -0.221 4.339 4.556 0.006 0.000 0.300 116 H C 2.146 177.400 175.328 -0.123 0.000 1.090 116 H CA 2.110 58.103 56.048 -0.092 0.000 1.327 116 H CB -0.059 29.649 29.762 -0.089 0.000 1.383 116 H HN 0.750 nan 8.280 nan 0.000 0.508 117 H N -0.792 118.071 119.070 -0.346 0.000 2.333 117 H HA -0.053 4.506 4.556 0.005 0.000 0.302 117 H C 1.568 176.528 175.328 -0.613 0.000 1.075 117 H CA 1.916 57.608 56.048 -0.593 0.000 1.348 117 H CB -0.111 29.217 29.762 -0.723 0.000 1.393 117 H HN 0.240 nan 8.280 nan 0.000 0.509 118 F N -0.119 119.811 119.950 -0.034 0.000 2.754 118 F HA 0.195 4.724 4.527 0.004 0.000 0.297 118 F C 1.916 177.719 175.800 0.004 0.000 1.122 118 F CA 0.243 58.243 58.000 0.000 0.000 1.400 118 F CB 0.276 39.329 39.000 0.088 0.000 1.117 118 F HN 0.479 nan 8.300 nan 0.000 0.587 119 G N 1.953 110.821 108.800 0.114 0.000 2.574 119 G HA2 -0.467 3.497 3.960 0.006 0.000 0.286 119 G HA3 -0.467 3.497 3.960 0.006 0.000 0.286 119 G C 1.080 176.083 174.900 0.173 0.000 1.212 119 G CA 0.661 45.819 45.100 0.096 0.000 0.979 119 G HN 0.466 nan 8.290 nan 0.000 0.557 120 K N 0.855 121.328 120.400 0.122 0.000 2.442 120 K HA 0.156 4.480 4.320 0.006 0.000 0.198 120 K C 1.974 178.652 176.600 0.130 0.000 1.042 120 K CA 1.917 58.271 56.287 0.113 0.000 0.958 120 K CB 0.039 32.581 32.500 0.070 0.000 0.766 120 K HN 0.584 nan 8.250 nan 0.000 0.474 121 E N 0.290 120.591 120.200 0.168 0.000 2.274 121 E HA -0.105 4.249 4.350 0.006 0.000 0.194 121 E C -0.420 176.288 176.600 0.181 0.000 0.996 121 E CA 0.178 56.669 56.400 0.152 0.000 0.840 121 E CB 0.082 29.888 29.700 0.176 0.000 0.772 121 E HN 0.383 nan 8.360 nan 0.000 0.491 122 F N 2.595 122.595 119.950 0.084 0.000 2.626 122 F HA 0.102 4.630 4.527 0.002 0.000 0.353 122 F C 0.208 176.048 175.800 0.067 0.000 1.230 122 F CA -0.352 57.691 58.000 0.071 0.000 1.298 122 F CB -0.328 38.739 39.000 0.112 0.000 1.670 122 F HN -0.191 nan 8.300 nan 0.000 0.633 123 T N 1.725 116.217 114.554 -0.103 0.000 2.788 123 T HA 0.232 4.585 4.350 0.006 0.000 0.287 123 T C -1.569 173.021 174.700 -0.183 0.000 1.007 123 T CA -1.500 60.549 62.100 -0.086 0.000 1.005 123 T CB 1.122 69.959 68.868 -0.051 0.000 1.012 123 T HN 0.163 nan 8.240 nan 0.000 0.530 124 P HA -0.056 nan 4.420 nan 0.000 0.216 124 P C -1.471 175.766 177.300 -0.106 0.000 1.157 124 P CA 1.430 64.483 63.100 -0.079 0.000 0.880 124 P CB -1.204 30.481 31.700 -0.024 0.000 0.791 125 P HA -0.078 nan 4.420 nan 0.000 0.219 125 P C 1.584 178.818 177.300 -0.111 0.000 1.150 125 P CA 0.965 64.018 63.100 -0.079 0.000 0.814 125 P CB -0.410 31.256 31.700 -0.058 0.000 0.787 126 V N 0.068 119.873 119.914 -0.181 0.000 2.358 126 V HA -0.252 3.872 4.120 0.006 0.000 0.246 126 V C 2.723 178.661 176.094 -0.260 0.000 1.047 126 V CA 1.798 63.981 62.300 -0.194 0.000 1.035 126 V CB -1.257 30.421 31.823 -0.242 0.000 0.658 126 V HN 0.187 nan 8.190 nan 0.000 0.452 127 Q N 0.325 119.787 119.800 -0.564 0.000 2.061 127 Q HA -0.264 4.079 4.340 0.006 0.000 0.204 127 Q C 2.261 178.256 176.000 -0.008 0.000 0.984 127 Q CA 2.286 57.871 55.803 -0.362 0.000 0.846 127 Q CB -0.314 28.282 28.738 -0.237 0.000 0.902 127 Q HN 0.610 nan 8.270 nan 0.000 0.421 128 A N 0.772 123.568 122.820 -0.039 0.000 1.908 128 A HA -0.170 4.153 4.320 0.006 0.000 0.218 128 A C 2.274 179.867 177.584 0.014 0.000 1.181 128 A CA 1.941 53.981 52.037 0.004 0.000 0.627 128 A CB -0.974 18.016 19.000 -0.016 0.000 0.818 128 A HN 0.599 nan 8.150 nan 0.000 0.445 129 A N -1.767 121.046 122.820 -0.013 0.000 1.898 129 A HA -0.029 4.294 4.320 0.006 0.000 0.216 129 A C 2.079 179.623 177.584 -0.068 0.000 1.181 129 A CA 1.426 53.422 52.037 -0.068 0.000 0.620 129 A CB -0.778 18.149 19.000 -0.122 0.000 0.819 129 A HN 0.557 nan 8.150 nan 0.000 0.442 130 Y N 0.377 120.705 120.300 0.047 0.000 2.274 130 Y HA -0.198 4.354 4.550 0.003 0.000 0.290 130 Y C 2.804 178.782 175.900 0.130 0.000 1.145 130 Y CA 1.725 59.910 58.100 0.142 0.000 1.203 130 Y CB 0.018 38.652 38.460 0.291 0.000 0.984 130 Y HN 0.334 nan 8.280 nan 0.000 0.533 131 Q N 0.252 120.188 119.800 0.227 0.000 2.119 131 Q HA -0.157 4.186 4.340 0.006 0.000 0.201 131 Q C 1.975 178.036 176.000 0.101 0.000 0.972 131 Q CA 1.208 57.110 55.803 0.164 0.000 0.847 131 Q CB -0.202 28.610 28.738 0.124 0.000 0.903 131 Q HN 0.511 nan 8.270 nan 0.000 0.433 132 K N 0.018 120.451 120.400 0.054 0.000 2.097 132 K HA -0.060 4.263 4.320 0.006 0.000 0.205 132 K C 2.190 178.794 176.600 0.005 0.000 1.050 132 K CA 0.954 57.252 56.287 0.018 0.000 0.938 132 K CB 0.051 32.542 32.500 -0.015 0.000 0.718 132 K HN -0.029 nan 8.250 nan 0.000 0.442 133 V N 1.335 121.245 119.914 -0.007 0.000 2.307 133 V HA -0.213 3.910 4.120 0.006 0.000 0.245 133 V C 2.369 178.498 176.094 0.060 0.000 1.045 133 V CA 1.847 64.128 62.300 -0.032 0.000 1.024 133 V CB -0.392 31.367 31.823 -0.107 0.000 0.651 133 V HN 0.237 nan 8.190 nan 0.000 0.449 134 V N -0.654 119.362 119.914 0.171 0.000 2.515 134 V HA -0.110 4.014 4.120 0.006 0.000 0.250 134 V C 2.464 178.617 176.094 0.098 0.000 1.058 134 V CA 1.817 64.242 62.300 0.209 0.000 1.064 134 V CB -1.337 30.619 31.823 0.221 0.000 0.675 134 V HN 0.373 nan 8.190 nan 0.000 0.461 135 A N 1.457 124.320 122.820 0.071 0.000 1.902 135 A HA 0.036 4.360 4.320 0.006 0.000 0.217 135 A C 2.404 179.993 177.584 0.009 0.000 1.181 135 A CA 2.051 54.113 52.037 0.042 0.000 0.623 135 A CB -1.522 17.502 19.000 0.041 0.000 0.818 135 A HN 0.712 nan 8.150 nan 0.000 0.443 136 G N -0.560 108.236 108.800 -0.007 0.000 2.421 136 G HA2 -0.120 3.843 3.960 0.006 0.000 0.216 136 G HA3 -0.120 3.843 3.960 0.006 0.000 0.216 136 G C 1.517 176.365 174.900 -0.086 0.000 1.171 136 G CA 1.290 46.367 45.100 -0.038 0.000 0.775 136 G HN 0.324 nan 8.290 nan 0.000 0.543 137 V N 1.566 121.407 119.914 -0.120 0.000 2.358 137 V HA -0.106 4.018 4.120 0.006 0.000 0.246 137 V C 3.330 179.234 176.094 -0.317 0.000 1.047 137 V CA 1.978 64.099 62.300 -0.298 0.000 1.035 137 V CB -0.867 30.789 31.823 -0.278 0.000 0.658 137 V HN 0.477 nan 8.190 nan 0.000 0.452 138 A N -0.074 122.664 122.820 -0.138 0.000 1.902 138 A HA -0.268 4.055 4.320 0.006 0.000 0.217 138 A C 2.193 179.748 177.584 -0.048 0.000 1.181 138 A CA 2.106 54.103 52.037 -0.067 0.000 0.623 138 A CB -0.772 18.272 19.000 0.072 0.000 0.818 138 A HN 0.592 nan 8.150 nan 0.000 0.443 139 N N 0.050 118.730 118.700 -0.033 0.000 2.120 139 N HA -0.147 4.597 4.740 0.006 0.000 0.188 139 N C 2.010 177.527 175.510 0.011 0.000 1.024 139 N CA 1.363 54.417 53.050 0.007 0.000 0.852 139 N CB -0.212 38.274 38.487 -0.001 0.000 1.003 139 N HN 0.427 nan 8.380 nan 0.000 0.424 140 A N 1.533 124.314 122.820 -0.064 0.000 1.908 140 A HA -0.101 4.222 4.320 0.006 0.000 0.218 140 A C 2.284 179.852 177.584 -0.027 0.000 1.181 140 A CA 0.952 52.966 52.037 -0.038 0.000 0.627 140 A CB -0.709 18.271 19.000 -0.033 0.000 0.818 140 A HN 0.288 nan 8.150 nan 0.000 0.445 141 L N -1.275 119.803 121.223 -0.242 0.000 2.291 141 L HA -0.084 4.259 4.340 0.006 0.000 0.214 141 L C 2.689 179.601 176.870 0.070 0.000 1.120 141 L CA 0.837 55.487 54.840 -0.316 0.000 0.799 141 L CB -0.284 41.123 42.059 -1.088 0.000 0.925 141 L HN 0.473 nan 8.230 nan 0.000 0.446 142 A N -2.075 120.821 122.820 0.127 0.000 2.238 142 A HA -0.134 4.189 4.320 0.006 0.000 0.210 142 A C 2.033 179.795 177.584 0.296 0.000 1.179 142 A CA 0.144 52.276 52.037 0.159 0.000 0.827 142 A CB -0.661 18.353 19.000 0.023 0.000 0.856 142 A HN 0.412 nan 8.150 nan 0.000 0.488 143 H N 0.597 119.769 119.070 0.171 0.000 2.421 143 H HA 0.021 4.579 4.556 0.003 0.000 0.298 143 H C 0.757 176.193 175.328 0.180 0.000 1.087 143 H CA 1.405 57.537 56.048 0.140 0.000 1.330 143 H CB 0.175 29.988 29.762 0.086 0.000 1.388 143 H HN 0.379 nan 8.280 nan 0.000 0.526 144 K N 0.306 120.816 120.400 0.182 0.000 2.446 144 K HA 0.049 4.372 4.320 0.006 0.000 0.203 144 K C -0.642 176.032 176.600 0.124 0.000 1.027 144 K CA -0.293 56.027 56.287 0.055 0.000 1.166 144 K CB 0.265 32.789 32.500 0.040 0.000 0.869 144 K HN 0.221 nan 8.250 nan 0.000 0.504 145 Y N 1.353 121.713 120.300 0.099 0.000 2.346 145 Y HA -0.002 4.558 4.550 0.017 0.000 0.330 145 Y C 0.946 176.979 175.900 0.222 0.000 1.178 145 Y CA 0.147 58.361 58.100 0.190 0.000 1.331 145 Y CB 0.549 39.094 38.460 0.142 0.000 1.253 145 Y HN 0.266 nan 8.280 nan 0.000 0.529 146 H N 0.000 119.134 119.070 0.106 0.000 2.539 146 H HA 0.000 4.559 4.556 0.005 0.000 0.296 146 H CA 0.000 56.086 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