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 1j7s_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.029 0.000 1.302 2 H N 3.408 122.453 119.070 -0.043 0.000 2.934 2 H HA 0.536 5.124 4.556 0.052 0.000 0.273 2 H C -1.908 173.392 175.328 -0.047 0.000 1.121 2 H CA -0.020 56.003 56.048 -0.041 0.000 1.451 2 H CB 0.655 30.398 29.762 -0.032 0.000 1.469 2 H HN 0.639 nan 8.280 nan 0.000 0.476 3 L N 5.271 126.143 121.223 -0.584 0.000 2.346 3 L HA 0.163 4.534 4.340 0.051 0.000 0.276 3 L C 0.906 177.414 176.870 -0.604 0.000 1.006 3 L CA -0.870 53.661 54.840 -0.515 0.000 0.817 3 L CB 2.091 43.982 42.059 -0.281 0.000 1.272 3 L HN 0.697 nan 8.230 nan 0.000 0.421 4 T N -0.408 113.877 114.554 -0.448 0.000 2.795 4 T HA 0.127 4.508 4.350 0.051 0.000 0.314 4 T C -1.818 172.793 174.700 -0.149 0.000 1.069 4 T CA -1.180 60.788 62.100 -0.220 0.000 1.071 4 T CB 0.630 69.440 68.868 -0.096 0.000 0.988 4 T HN 0.380 nan 8.240 nan 0.000 0.543 5 P HA -0.072 nan 4.420 nan 0.000 0.216 5 P C 1.216 178.477 177.300 -0.066 0.000 1.150 5 P CA 1.109 64.171 63.100 -0.065 0.000 0.837 5 P CB 0.007 31.686 31.700 -0.035 0.000 0.786 6 E N 0.182 120.347 120.200 -0.060 0.000 2.077 6 E HA -0.169 4.211 4.350 0.051 0.000 0.193 6 E C 1.972 178.527 176.600 -0.074 0.000 0.989 6 E CA 1.220 57.587 56.400 -0.054 0.000 0.800 6 E CB -0.969 28.705 29.700 -0.043 0.000 0.746 6 E HN 0.447 nan 8.360 nan 0.000 0.452 7 E N 0.356 120.495 120.200 -0.101 0.000 2.107 7 E HA -0.154 4.227 4.350 0.051 0.000 0.191 7 E C 1.936 178.446 176.600 -0.150 0.000 0.982 7 E CA 0.973 57.296 56.400 -0.127 0.000 0.809 7 E CB -0.027 29.583 29.700 -0.149 0.000 0.756 7 E HN 0.005 nan 8.360 nan 0.000 0.459 8 K N 0.882 121.195 120.400 -0.145 0.000 2.057 8 K HA -0.127 4.223 4.320 0.051 0.000 0.207 8 K C 2.232 178.767 176.600 -0.109 0.000 1.049 8 K CA 1.451 57.652 56.287 -0.144 0.000 0.931 8 K CB -0.291 32.134 32.500 -0.125 0.000 0.714 8 K HN -0.039 nan 8.250 nan 0.000 0.440 9 S N -0.584 115.068 115.700 -0.080 0.000 2.368 9 S HA -0.072 4.429 4.470 0.051 0.000 0.224 9 S C 1.963 176.542 174.600 -0.035 0.000 1.029 9 S CA 1.185 59.356 58.200 -0.048 0.000 0.988 9 S CB -0.440 62.737 63.200 -0.038 0.000 0.838 9 S HN 0.435 nan 8.310 nan 0.000 0.462 10 A N 0.894 123.685 122.820 -0.049 0.000 1.902 10 A HA 0.010 4.361 4.320 0.051 0.000 0.217 10 A C 2.348 179.936 177.584 0.007 0.000 1.181 10 A CA 1.755 53.780 52.037 -0.020 0.000 0.623 10 A CB -1.114 17.865 19.000 -0.035 0.000 0.818 10 A HN 0.443 nan 8.150 nan 0.000 0.443 11 V N -0.430 119.410 119.914 -0.122 0.000 2.255 11 V HA -0.250 3.901 4.120 0.051 0.000 0.247 11 V C 2.777 178.885 176.094 0.022 0.000 1.051 11 V CA 2.599 64.739 62.300 -0.267 0.000 1.018 11 V CB -1.195 30.335 31.823 -0.489 0.000 0.641 11 V HN 0.602 nan 8.190 nan 0.000 0.445 12 T N 0.001 114.557 114.554 0.003 0.000 2.777 12 T HA -0.113 4.268 4.350 0.051 0.000 0.266 12 T C 1.995 176.776 174.700 0.135 0.000 1.040 12 T CA 1.530 63.676 62.100 0.076 0.000 1.141 12 T CB -0.365 68.506 68.868 0.005 0.000 0.868 12 T HN 0.565 nan 8.240 nan 0.000 0.444 13 A N 1.219 124.093 122.820 0.090 0.000 1.898 13 A HA 0.075 4.426 4.320 0.051 0.000 0.216 13 A C 2.272 179.910 177.584 0.090 0.000 1.181 13 A CA 0.885 52.967 52.037 0.076 0.000 0.620 13 A CB -0.710 18.314 19.000 0.040 0.000 0.819 13 A HN 0.414 nan 8.150 nan 0.000 0.442 14 L N -1.349 119.948 121.223 0.124 0.000 2.093 14 L HA -0.124 4.246 4.340 0.051 0.000 0.208 14 L C 2.338 179.270 176.870 0.104 0.000 1.085 14 L CA 1.529 56.381 54.840 0.019 0.000 0.755 14 L CB -0.615 41.512 42.059 0.114 0.000 0.904 14 L HN 0.787 nan 8.230 nan 0.000 0.435 15 W N 0.790 122.161 121.300 0.118 0.000 2.425 15 W HA -0.127 4.553 4.660 0.033 0.000 0.277 15 W C 1.849 178.434 176.519 0.111 0.000 1.231 15 W CA 1.117 58.559 57.345 0.162 0.000 1.248 15 W CB -0.126 29.455 29.460 0.202 0.000 1.117 15 W HN 0.266 nan 8.180 nan 0.000 0.568 16 G N 0.714 109.610 108.800 0.159 0.000 2.470 16 G HA2 -0.273 3.718 3.960 0.051 0.000 0.220 16 G HA3 -0.273 3.718 3.960 0.051 0.000 0.220 16 G C 1.421 176.329 174.900 0.014 0.000 1.121 16 G CA 0.627 45.769 45.100 0.070 0.000 0.766 16 G HN 0.263 nan 8.290 nan 0.000 0.553 17 K N -0.295 120.120 120.400 0.025 0.000 2.404 17 K HA 0.241 4.592 4.320 0.051 0.000 0.194 17 K C 0.163 176.829 176.600 0.111 0.000 1.023 17 K CA -0.315 56.032 56.287 0.100 0.000 1.094 17 K CB 0.969 33.596 32.500 0.212 0.000 0.841 17 K HN 0.117 nan 8.250 nan 0.000 0.523 18 V N 2.746 122.607 119.914 -0.087 0.000 2.583 18 V HA 0.021 4.172 4.120 0.051 0.000 0.287 18 V C 0.030 175.951 176.094 -0.288 0.000 1.051 18 V CA -0.792 61.360 62.300 -0.248 0.000 1.010 18 V CB 1.016 32.418 31.823 -0.702 0.000 0.988 18 V HN 0.234 nan 8.190 nan 0.000 0.478 19 N N 4.350 122.888 118.700 -0.269 0.000 2.462 19 N HA 0.158 4.929 4.740 0.051 0.000 0.242 19 N C 0.606 175.985 175.510 -0.219 0.000 1.010 19 N CA -0.167 52.762 53.050 -0.202 0.000 0.939 19 N CB 1.522 39.913 38.487 -0.159 0.000 1.127 19 N HN 0.329 nan 8.380 nan 0.000 0.509 20 V N 2.630 122.434 119.914 -0.185 0.000 2.469 20 V HA -0.207 3.944 4.120 0.051 0.000 0.251 20 V C 1.358 177.414 176.094 -0.063 0.000 1.064 20 V CA 1.695 63.924 62.300 -0.119 0.000 1.066 20 V CB -0.328 31.496 31.823 0.001 0.000 0.667 20 V HN 0.612 nan 8.190 nan 0.000 0.461 21 D N -0.376 119.991 120.400 -0.056 0.000 2.103 21 D HA -0.111 4.559 4.640 0.051 0.000 0.199 21 D C 2.265 178.528 176.300 -0.062 0.000 0.978 21 D CA 0.950 54.927 54.000 -0.039 0.000 0.829 21 D CB -0.182 40.601 40.800 -0.027 0.000 0.981 21 D HN 0.398 nan 8.370 nan 0.000 0.464 22 E N 0.726 120.870 120.200 -0.094 0.000 2.051 22 E HA -0.086 4.295 4.350 0.051 0.000 0.192 22 E C 2.478 179.001 176.600 -0.128 0.000 0.991 22 E CA 0.355 56.690 56.400 -0.108 0.000 0.799 22 E CB -0.467 29.151 29.700 -0.136 0.000 0.748 22 E HN 0.130 nan 8.360 nan 0.000 0.449 23 V N 0.987 120.797 119.914 -0.173 0.000 2.427 23 V HA -0.162 3.989 4.120 0.051 0.000 0.248 23 V C 2.342 178.375 176.094 -0.102 0.000 1.051 23 V CA 1.919 64.115 62.300 -0.174 0.000 1.048 23 V CB -0.909 30.768 31.823 -0.243 0.000 0.666 23 V HN 0.339 nan 8.190 nan 0.000 0.456 24 G N -0.127 108.630 108.800 -0.072 0.000 2.408 24 G HA2 -0.122 3.868 3.960 0.051 0.000 0.217 24 G HA3 -0.122 3.868 3.960 0.051 0.000 0.217 24 G C 1.609 176.484 174.900 -0.042 0.000 1.150 24 G CA 0.875 45.951 45.100 -0.040 0.000 0.776 24 G HN 0.570 nan 8.290 nan 0.000 0.542 25 G N 0.192 108.967 108.800 -0.041 0.000 2.402 25 G HA2 -0.112 3.879 3.960 0.051 0.000 0.216 25 G HA3 -0.112 3.879 3.960 0.051 0.000 0.216 25 G C 1.609 176.484 174.900 -0.041 0.000 1.162 25 G CA 0.975 46.056 45.100 -0.031 0.000 0.777 25 G HN 0.356 nan 8.290 nan 0.000 0.539 26 E N 0.705 120.873 120.200 -0.054 0.000 2.031 26 E HA -0.113 4.267 4.350 0.051 0.000 0.193 26 E C 2.987 179.552 176.600 -0.059 0.000 0.994 26 E CA 1.115 57.481 56.400 -0.056 0.000 0.800 26 E CB -0.330 29.334 29.700 -0.060 0.000 0.752 26 E HN 0.300 nan 8.360 nan 0.000 0.447 27 A N 1.157 123.940 122.820 -0.062 0.000 1.877 27 A HA -0.190 4.161 4.320 0.051 0.000 0.216 27 A C 2.244 179.801 177.584 -0.044 0.000 1.186 27 A CA 1.399 53.402 52.037 -0.057 0.000 0.620 27 A CB -0.728 18.231 19.000 -0.068 0.000 0.822 27 A HN 0.266 nan 8.150 nan 0.000 0.443 28 L N 0.066 121.263 121.223 -0.043 0.000 2.017 28 L HA -0.030 4.341 4.340 0.051 0.000 0.208 28 L C 2.474 179.308 176.870 -0.060 0.000 1.073 28 L CA 2.345 57.158 54.840 -0.044 0.000 0.745 28 L CB -1.093 40.941 42.059 -0.043 0.000 0.894 28 L HN 0.327 nan 8.230 nan 0.000 0.432 29 G N -0.928 107.839 108.800 -0.055 0.000 2.446 29 G HA2 -0.279 3.711 3.960 0.051 0.000 0.217 29 G HA3 -0.279 3.711 3.960 0.051 0.000 0.217 29 G C 1.766 176.626 174.900 -0.066 0.000 1.168 29 G CA 0.815 45.881 45.100 -0.056 0.000 0.771 29 G HN 0.385 nan 8.290 nan 0.000 0.551 30 R N -0.622 119.836 120.500 -0.069 0.000 2.115 30 R HA 0.044 4.415 4.340 0.051 0.000 0.230 30 R C 2.472 178.724 176.300 -0.081 0.000 1.111 30 R CA 0.866 56.913 56.100 -0.089 0.000 0.976 30 R CB -0.408 29.837 30.300 -0.093 0.000 0.870 30 R HN 0.385 nan 8.270 nan 0.000 0.445 31 L N 0.743 121.949 121.223 -0.028 0.000 2.017 31 L HA -0.166 4.205 4.340 0.051 0.000 0.208 31 L C 1.746 178.602 176.870 -0.022 0.000 1.073 31 L CA 1.700 56.565 54.840 0.042 0.000 0.745 31 L CB -0.310 41.785 42.059 0.060 0.000 0.894 31 L HN 0.057 nan 8.230 nan 0.000 0.432 32 L N -1.263 119.929 121.223 -0.052 0.000 2.201 32 L HA -0.096 4.275 4.340 0.051 0.000 0.212 32 L C 2.399 179.209 176.870 -0.100 0.000 1.105 32 L CA 1.102 55.906 54.840 -0.060 0.000 0.775 32 L CB -1.132 40.897 42.059 -0.051 0.000 0.913 32 L HN 0.131 nan 8.230 nan 0.000 0.440 33 V N -1.731 118.109 119.914 -0.123 0.000 2.379 33 V HA -0.124 4.027 4.120 0.051 0.000 0.243 33 V C 2.319 178.274 176.094 -0.232 0.000 1.035 33 V CA 0.980 63.196 62.300 -0.141 0.000 1.035 33 V CB -0.033 31.717 31.823 -0.122 0.000 0.673 33 V HN 0.169 nan 8.190 nan 0.000 0.457 34 V N -1.361 118.341 119.914 -0.354 0.000 2.591 34 V HA -0.080 4.071 4.120 0.051 0.000 0.249 34 V C 0.633 176.161 176.094 -0.943 0.000 1.053 34 V CA 1.210 63.135 62.300 -0.626 0.000 1.068 34 V CB -0.530 30.842 31.823 -0.752 0.000 0.689 34 V HN 0.617 nan 8.190 nan 0.000 0.462 35 Y N -0.044 120.000 120.300 -0.427 0.000 2.748 35 Y HA 0.400 4.964 4.550 0.023 0.000 0.359 35 Y C -1.809 173.559 175.900 -0.887 0.000 1.030 35 Y CA -2.967 54.532 58.100 -1.002 0.000 1.169 35 Y CB 0.451 38.222 38.460 -1.149 0.000 1.127 35 Y HN 0.135 nan 8.280 nan 0.000 0.644 36 P HA -0.172 nan 4.420 nan 0.000 0.222 36 P C 1.153 178.458 177.300 0.007 0.000 1.147 36 P CA 1.388 64.423 63.100 -0.108 0.000 0.790 36 P CB -0.075 31.630 31.700 0.007 0.000 0.780 37 W N 0.811 122.155 121.300 0.073 0.000 2.525 37 W HA -0.070 4.645 4.660 0.091 0.000 0.259 37 W C 1.585 178.117 176.519 0.021 0.000 1.253 37 W CA 1.438 58.798 57.345 0.024 0.000 1.262 37 W CB -2.458 27.015 29.460 0.021 0.000 1.122 37 W HN -0.055 nan 8.180 nan 0.000 0.607 38 T N -1.425 113.063 114.554 -0.110 0.000 3.007 38 T HA -0.189 4.192 4.350 0.051 0.000 0.270 38 T C 1.481 176.298 174.700 0.195 0.000 1.107 38 T CA 1.489 63.652 62.100 0.105 0.000 1.118 38 T CB -0.561 68.359 68.868 0.087 0.000 0.889 38 T HN 0.484 nan 8.240 nan 0.000 0.506 39 Q N 0.951 120.813 119.800 0.104 0.000 2.437 39 Q HA -0.026 4.344 4.340 0.051 0.000 0.210 39 Q C 2.498 178.486 176.000 -0.020 0.000 0.972 39 Q CA 0.719 56.608 55.803 0.144 0.000 0.903 39 Q CB -0.272 28.516 28.738 0.083 0.000 0.967 39 Q HN 0.755 nan 8.270 nan 0.000 0.486 40 R N -0.085 120.285 120.500 -0.217 0.000 2.200 40 R HA -0.135 4.236 4.340 0.051 0.000 0.234 40 R C 0.877 176.810 176.300 -0.611 0.000 1.127 40 R CA 1.323 57.178 56.100 -0.409 0.000 0.989 40 R CB -0.375 29.590 30.300 -0.558 0.000 0.869 40 R HN 0.187 nan 8.270 nan 0.000 0.459 41 F N -0.213 119.514 119.950 -0.372 0.000 2.789 41 F HA 0.214 4.764 4.527 0.038 0.000 0.300 41 F C 0.454 175.616 175.800 -1.064 0.000 1.132 41 F CA 0.104 57.645 58.000 -0.766 0.000 1.404 41 F CB 0.241 38.588 39.000 -1.089 0.000 1.114 41 F HN -0.111 nan 8.300 nan 0.000 0.584 42 F N -0.609 119.231 119.950 -0.182 0.000 2.835 42 F HA 0.273 4.856 4.527 0.093 0.000 0.342 42 F C 1.395 177.100 175.800 -0.159 0.000 1.202 42 F CA -0.840 56.892 58.000 -0.447 0.000 1.240 42 F CB -0.328 38.218 39.000 -0.757 0.000 1.005 42 F HN -0.199 nan 8.300 nan 0.000 0.507 43 E N 0.288 120.495 120.200 0.012 0.000 2.147 43 E HA -0.215 4.166 4.350 0.051 0.000 0.199 43 E C 2.123 178.805 176.600 0.137 0.000 1.005 43 E CA 1.796 58.231 56.400 0.060 0.000 0.810 43 E CB -0.260 29.448 29.700 0.013 0.000 0.736 43 E HN 0.412 nan 8.360 nan 0.000 0.460 44 S N -0.529 115.290 115.700 0.199 0.000 2.650 44 S HA 0.034 4.535 4.470 0.051 0.000 0.219 44 S C 1.323 176.147 174.600 0.373 0.000 0.960 44 S CA -0.233 58.112 58.200 0.242 0.000 0.925 44 S CB -0.242 63.082 63.200 0.206 0.000 0.775 44 S HN -0.007 nan 8.310 nan 0.000 0.525 45 F N 2.551 122.555 119.950 0.091 0.000 2.743 45 F HA 0.426 4.985 4.527 0.054 0.000 0.297 45 F C 1.809 177.636 175.800 0.045 0.000 1.131 45 F CA -0.108 57.938 58.000 0.077 0.000 1.426 45 F CB -0.119 38.944 39.000 0.105 0.000 1.116 45 F HN 0.537 nan 8.300 nan 0.000 0.583 46 G N -0.183 108.733 108.800 0.195 0.000 2.416 46 G HA2 -0.190 3.800 3.960 0.051 0.000 0.203 46 G HA3 -0.190 3.800 3.960 0.051 0.000 0.203 46 G C -1.143 173.815 174.900 0.096 0.000 1.227 46 G CA -0.567 44.594 45.100 0.101 0.000 1.041 46 G HN 0.037 nan 8.290 nan 0.000 0.546 47 D N 0.837 121.275 120.400 0.063 0.000 2.358 47 D HA 0.474 5.145 4.640 0.051 0.000 0.258 47 D C 1.200 177.534 176.300 0.057 0.000 1.223 47 D CA 0.128 54.158 54.000 0.051 0.000 0.886 47 D CB 0.379 41.197 40.800 0.031 0.000 1.120 47 D HN 0.457 nan 8.370 nan 0.000 0.482 48 L N 2.821 124.079 121.223 0.057 0.000 3.168 48 L HA 0.090 4.461 4.340 0.051 0.000 0.277 48 L C 1.852 178.739 176.870 0.029 0.000 1.245 48 L CA -0.188 54.682 54.840 0.049 0.000 1.035 48 L CB 0.206 42.306 42.059 0.068 0.000 1.399 48 L HN 0.316 nan 8.230 nan 0.000 0.580 49 S N -1.210 114.505 115.700 0.024 0.000 2.383 49 S HA -0.043 4.458 4.470 0.051 0.000 0.227 49 S C 1.089 175.694 174.600 0.007 0.000 1.026 49 S CA 1.012 59.222 58.200 0.016 0.000 0.981 49 S CB -0.450 62.759 63.200 0.015 0.000 0.818 49 S HN 0.512 nan 8.310 nan 0.000 0.472 50 T N -2.982 111.573 114.554 0.002 0.000 2.864 50 T HA 0.581 4.962 4.350 0.051 0.000 0.289 50 T C -2.751 171.941 174.700 -0.014 0.000 1.082 50 T CA -1.829 60.267 62.100 -0.007 0.000 1.009 50 T CB 1.310 70.174 68.868 -0.007 0.000 1.234 50 T HN -0.219 nan 8.240 nan 0.000 0.526 51 P HA -0.018 nan 4.420 nan 0.000 0.216 51 P C 0.975 178.259 177.300 -0.026 0.000 1.153 51 P CA 0.991 64.071 63.100 -0.033 0.000 0.848 51 P CB -0.003 31.672 31.700 -0.041 0.000 0.787 52 D N -0.807 119.581 120.400 -0.020 0.000 2.117 52 D HA -0.105 4.565 4.640 0.051 0.000 0.197 52 D C 1.988 178.282 176.300 -0.011 0.000 0.987 52 D CA 1.522 55.512 54.000 -0.016 0.000 0.829 52 D CB -0.655 40.137 40.800 -0.013 0.000 0.961 52 D HN 0.038 nan 8.370 nan 0.000 0.460 53 A N 0.655 123.471 122.820 -0.006 0.000 1.898 53 A HA -0.121 4.230 4.320 0.051 0.000 0.216 53 A C 2.563 180.149 177.584 0.005 0.000 1.181 53 A CA 1.093 53.131 52.037 0.002 0.000 0.620 53 A CB -0.761 18.244 19.000 0.007 0.000 0.819 53 A HN 0.125 nan 8.150 nan 0.000 0.442 54 V N 0.104 120.018 119.914 0.000 0.000 2.255 54 V HA -0.316 3.835 4.120 0.051 0.000 0.247 54 V C 2.691 178.782 176.094 -0.006 0.000 1.051 54 V CA 2.210 64.510 62.300 0.001 0.000 1.018 54 V CB -0.648 31.166 31.823 -0.015 0.000 0.641 54 V HN 0.518 nan 8.190 nan 0.000 0.445 55 M N 0.349 119.939 119.600 -0.018 0.000 2.213 55 M HA -0.050 4.461 4.480 0.051 0.000 0.263 55 M C 2.093 178.384 176.300 -0.016 0.000 1.062 55 M CA 1.889 57.176 55.300 -0.022 0.000 1.105 55 M CB -1.696 30.888 32.600 -0.028 0.000 1.385 55 M HN 0.445 nan 8.290 nan 0.000 0.417 56 G N -0.099 108.694 108.800 -0.012 0.000 3.042 56 G HA2 -0.081 3.910 3.960 0.051 0.000 0.212 56 G HA3 -0.081 3.910 3.960 0.051 0.000 0.212 56 G C 0.608 175.502 174.900 -0.010 0.000 1.166 56 G CA -0.234 44.859 45.100 -0.012 0.000 0.767 56 G HN 0.401 nan 8.290 nan 0.000 0.546 57 N N 1.553 120.252 118.700 -0.003 0.000 2.452 57 N HA 0.097 4.868 4.740 0.051 0.000 0.266 57 N C -0.999 174.497 175.510 -0.024 0.000 1.175 57 N CA -1.752 51.295 53.050 -0.005 0.000 0.945 57 N CB 2.099 40.600 38.487 0.024 0.000 1.063 57 N HN -0.026 nan 8.380 nan 0.000 0.472 58 P HA -0.121 nan 4.420 nan 0.000 0.220 58 P C 0.596 177.834 177.300 -0.104 0.000 1.148 58 P CA 1.341 64.406 63.100 -0.059 0.000 0.803 58 P CB 0.499 32.166 31.700 -0.055 0.000 0.782 59 K N -0.348 119.935 120.400 -0.194 0.000 2.103 59 K HA -0.025 4.325 4.320 0.051 0.000 0.204 59 K C 2.129 178.562 176.600 -0.279 0.000 1.052 59 K CA 0.811 56.831 56.287 -0.445 0.000 0.945 59 K CB -0.582 31.365 32.500 -0.921 0.000 0.722 59 K HN -0.047 nan 8.250 nan 0.000 0.443 60 V N 1.807 121.718 119.914 -0.005 0.000 2.343 60 V HA -0.264 3.887 4.120 0.051 0.000 0.247 60 V C 1.850 177.997 176.094 0.089 0.000 1.051 60 V CA 1.745 64.139 62.300 0.158 0.000 1.036 60 V CB -0.337 31.540 31.823 0.091 0.000 0.654 60 V HN 0.280 nan 8.190 nan 0.000 0.451 61 K N 0.485 120.899 120.400 0.025 0.000 2.097 61 K HA -0.039 4.312 4.320 0.051 0.000 0.205 61 K C 2.271 178.889 176.600 0.029 0.000 1.050 61 K CA 1.392 57.687 56.287 0.013 0.000 0.938 61 K CB -0.393 32.102 32.500 -0.009 0.000 0.718 61 K HN 0.461 nan 8.250 nan 0.000 0.442 62 A N 0.844 123.679 122.820 0.026 0.000 1.929 62 A HA -0.183 4.168 4.320 0.051 0.000 0.216 62 A C 1.946 179.607 177.584 0.129 0.000 1.176 62 A CA 1.527 53.591 52.037 0.045 0.000 0.628 62 A CB -0.629 18.375 19.000 0.007 0.000 0.816 62 A HN 0.305 nan 8.150 nan 0.000 0.444 63 H N -0.138 118.980 119.070 0.080 0.000 2.357 63 H HA -0.006 4.549 4.556 -0.002 0.000 0.301 63 H C 2.194 177.592 175.328 0.117 0.000 1.082 63 H CA 1.572 57.722 56.048 0.169 0.000 1.342 63 H CB -0.577 29.388 29.762 0.338 0.000 1.389 63 H HN 0.344 nan 8.280 nan 0.000 0.511 64 G N 0.568 109.400 108.800 0.053 0.000 2.440 64 G HA2 -0.362 3.629 3.960 0.051 0.000 0.218 64 G HA3 -0.362 3.629 3.960 0.051 0.000 0.218 64 G C 1.707 176.589 174.900 -0.030 0.000 1.154 64 G CA 1.020 46.102 45.100 -0.029 0.000 0.767 64 G HN 0.529 nan 8.290 nan 0.000 0.552 65 K N 0.619 121.020 120.400 0.002 0.000 2.097 65 K HA -0.063 4.288 4.320 0.051 0.000 0.206 65 K C 2.346 178.967 176.600 0.035 0.000 1.049 65 K CA 1.553 57.852 56.287 0.020 0.000 0.933 65 K CB -0.255 32.259 32.500 0.023 0.000 0.717 65 K HN 0.285 nan 8.250 nan 0.000 0.442 66 K N 0.507 120.917 120.400 0.015 0.000 2.032 66 K HA -0.120 4.231 4.320 0.051 0.000 0.209 66 K C 1.984 178.598 176.600 0.024 0.000 1.048 66 K CA 1.599 57.903 56.287 0.029 0.000 0.927 66 K CB -0.024 32.496 32.500 0.033 0.000 0.712 66 K HN 0.041 nan 8.250 nan 0.000 0.441 67 V N 1.582 121.452 119.914 -0.073 0.000 2.261 67 V HA -0.258 3.893 4.120 0.051 0.000 0.246 67 V C 2.304 178.459 176.094 0.102 0.000 1.047 67 V CA 1.582 63.868 62.300 -0.023 0.000 1.015 67 V CB -0.310 31.442 31.823 -0.119 0.000 0.642 67 V HN 0.391 nan 8.190 nan 0.000 0.446 68 L N 0.070 121.352 121.223 0.099 0.000 2.201 68 L HA -0.063 4.308 4.340 0.051 0.000 0.212 68 L C 2.480 179.558 176.870 0.346 0.000 1.105 68 L CA 1.443 56.419 54.840 0.227 0.000 0.775 68 L CB -1.005 41.154 42.059 0.168 0.000 0.913 68 L HN 0.512 nan 8.230 nan 0.000 0.440 69 G N -0.350 108.585 108.800 0.225 0.000 2.433 69 G HA2 -0.293 3.698 3.960 0.051 0.000 0.216 69 G HA3 -0.293 3.698 3.960 0.051 0.000 0.216 69 G C 1.696 176.739 174.900 0.239 0.000 1.186 69 G CA 0.786 46.018 45.100 0.219 0.000 0.779 69 G HN 0.481 nan 8.290 nan 0.000 0.543 70 A N 0.025 122.981 122.820 0.227 0.000 1.969 70 A HA 0.136 4.487 4.320 0.051 0.000 0.218 70 A C 2.140 179.937 177.584 0.355 0.000 1.169 70 A CA 1.419 53.605 52.037 0.249 0.000 0.635 70 A CB -0.477 18.676 19.000 0.255 0.000 0.810 70 A HN 0.407 nan 8.150 nan 0.000 0.445 71 F N 0.615 120.681 119.950 0.192 0.000 2.102 71 F HA -0.144 4.432 4.527 0.082 0.000 0.298 71 F C 2.655 178.519 175.800 0.106 0.000 1.105 71 F CA 1.797 59.885 58.000 0.147 0.000 1.239 71 F CB -0.390 38.651 39.000 0.069 0.000 0.991 71 F HN 0.220 nan 8.300 nan 0.000 0.474 72 S N -0.167 115.740 115.700 0.345 0.000 2.370 72 S HA -0.265 4.236 4.470 0.051 0.000 0.226 72 S C 1.957 176.596 174.600 0.064 0.000 1.033 72 S CA 1.731 60.089 58.200 0.264 0.000 1.011 72 S CB -0.742 62.788 63.200 0.551 0.000 0.852 72 S HN 0.652 nan 8.310 nan 0.000 0.457 73 D N 0.428 120.889 120.400 0.101 0.000 2.218 73 D HA -0.028 4.643 4.640 0.051 0.000 0.204 73 D C 1.902 178.214 176.300 0.021 0.000 0.976 73 D CA 1.375 55.413 54.000 0.063 0.000 0.853 73 D CB -0.858 39.970 40.800 0.047 0.000 0.939 73 D HN 0.465 nan 8.370 nan 0.000 0.481 74 G N -0.047 108.726 108.800 -0.044 0.000 2.484 74 G HA2 -0.134 3.857 3.960 0.051 0.000 0.218 74 G HA3 -0.134 3.857 3.960 0.051 0.000 0.218 74 G C 1.438 176.239 174.900 -0.164 0.000 1.130 74 G CA 0.133 45.192 45.100 -0.069 0.000 0.784 74 G HN 0.267 nan 8.290 nan 0.000 0.543 75 L N 1.040 122.066 121.223 -0.327 0.000 2.376 75 L HA 0.206 4.577 4.340 0.051 0.000 0.219 75 L C 2.902 179.617 176.870 -0.259 0.000 1.133 75 L CA 0.984 55.587 54.840 -0.394 0.000 0.816 75 L CB -0.853 40.855 42.059 -0.585 0.000 0.933 75 L HN 0.293 nan 8.230 nan 0.000 0.449 76 A N -1.771 120.918 122.820 -0.218 0.000 2.169 76 A HA -0.053 4.298 4.320 0.051 0.000 0.212 76 A C 0.569 177.778 177.584 -0.625 0.000 1.153 76 A CA 0.494 52.318 52.037 -0.356 0.000 0.756 76 A CB -0.642 18.165 19.000 -0.322 0.000 0.813 76 A HN 0.541 nan 8.150 nan 0.000 0.471 77 H N -1.231 117.747 119.070 -0.153 0.000 2.674 77 H HA 0.310 4.895 4.556 0.050 0.000 0.235 77 H C 0.586 175.832 175.328 -0.137 0.000 1.330 77 H CA -0.638 55.324 56.048 -0.143 0.000 1.052 77 H CB 0.342 30.002 29.762 -0.171 0.000 1.954 77 H HN 0.127 nan 8.280 nan 0.000 0.566 78 L N 1.478 122.643 121.223 -0.096 0.000 2.261 78 L HA -0.138 4.233 4.340 0.051 0.000 0.216 78 L C 1.688 178.519 176.870 -0.065 0.000 1.114 78 L CA 1.600 56.381 54.840 -0.099 0.000 0.777 78 L CB -0.465 41.505 42.059 -0.147 0.000 0.910 78 L HN 0.607 nan 8.230 nan 0.000 0.440 79 D N -2.578 117.792 120.400 -0.049 0.000 2.349 79 D HA -0.085 4.586 4.640 0.051 0.000 0.224 79 D C 0.607 176.895 176.300 -0.020 0.000 1.029 79 D CA 0.211 54.192 54.000 -0.032 0.000 0.879 79 D CB -0.216 40.566 40.800 -0.030 0.000 0.906 79 D HN 0.261 nan 8.370 nan 0.000 0.528 80 N N -0.059 118.634 118.700 -0.012 0.000 2.666 80 N HA 0.154 4.925 4.740 0.051 0.000 0.253 80 N C 0.613 176.101 175.510 -0.037 0.000 1.621 80 N CA -0.200 52.835 53.050 -0.025 0.000 0.785 80 N CB 0.100 38.571 38.487 -0.028 0.000 1.332 80 N HN -0.077 nan 8.380 nan 0.000 0.514 81 L N 0.218 121.437 121.223 -0.006 0.000 2.046 81 L HA -0.069 4.302 4.340 0.051 0.000 0.208 81 L C 2.119 179.051 176.870 0.103 0.000 1.077 81 L CA 1.099 55.986 54.840 0.079 0.000 0.747 81 L CB -0.101 42.017 42.059 0.097 0.000 0.896 81 L HN 0.368 nan 8.230 nan 0.000 0.432 82 K N -0.158 120.238 120.400 -0.007 0.000 2.032 82 K HA -0.160 4.191 4.320 0.051 0.000 0.209 82 K C 2.053 178.635 176.600 -0.030 0.000 1.048 82 K CA 1.456 57.704 56.287 -0.064 0.000 0.927 82 K CB -0.419 31.923 32.500 -0.263 0.000 0.712 82 K HN 0.406 nan 8.250 nan 0.000 0.441 83 G N -0.127 108.635 108.800 -0.065 0.000 2.408 83 G HA2 -0.198 3.793 3.960 0.051 0.000 0.217 83 G HA3 -0.198 3.793 3.960 0.051 0.000 0.217 83 G C 1.433 176.247 174.900 -0.143 0.000 1.150 83 G CA 1.138 46.193 45.100 -0.075 0.000 0.776 83 G HN 0.235 nan 8.290 nan 0.000 0.542 84 T N 0.853 115.263 114.554 -0.240 0.000 2.777 84 T HA -0.035 4.346 4.350 0.051 0.000 0.266 84 T C 1.554 175.925 174.700 -0.549 0.000 1.040 84 T CA 0.765 62.570 62.100 -0.491 0.000 1.141 84 T CB -0.244 68.205 68.868 -0.699 0.000 0.868 84 T HN 0.224 nan 8.240 nan 0.000 0.444 85 F N 0.778 120.682 119.950 -0.077 0.000 2.660 85 F HA 0.529 5.093 4.527 0.061 0.000 0.302 85 F C 1.989 177.789 175.800 -0.000 0.000 1.103 85 F CA -0.832 57.137 58.000 -0.051 0.000 1.340 85 F CB -0.587 38.364 39.000 -0.080 0.000 1.048 85 F HN 0.082 nan 8.300 nan 0.000 0.551 86 A N 0.067 122.958 122.820 0.118 0.000 1.865 86 A HA -0.213 4.138 4.320 0.051 0.000 0.217 86 A C 2.345 179.993 177.584 0.107 0.000 1.191 86 A CA 2.619 54.733 52.037 0.128 0.000 0.623 86 A CB -1.151 17.898 19.000 0.082 0.000 0.826 86 A HN 0.312 nan 8.150 nan 0.000 0.444 87 T N 0.411 115.005 114.554 0.067 0.000 2.708 87 T HA -0.095 4.286 4.350 0.051 0.000 0.266 87 T C 1.800 176.561 174.700 0.101 0.000 1.037 87 T CA 1.555 63.690 62.100 0.058 0.000 1.146 87 T CB -0.395 68.487 68.868 0.024 0.000 0.865 87 T HN 0.350 nan 8.240 nan 0.000 0.435 88 L N 0.925 122.241 121.223 0.154 0.000 2.201 88 L HA -0.045 4.326 4.340 0.051 0.000 0.212 88 L C 2.839 179.890 176.870 0.302 0.000 1.105 88 L CA 0.772 55.760 54.840 0.246 0.000 0.775 88 L CB -0.496 41.743 42.059 0.300 0.000 0.913 88 L HN 0.291 nan 8.230 nan 0.000 0.440 89 S N -0.047 115.788 115.700 0.224 0.000 2.368 89 S HA -0.207 4.294 4.470 0.051 0.000 0.224 89 S C 1.852 176.547 174.600 0.158 0.000 1.029 89 S CA 1.402 59.746 58.200 0.241 0.000 0.988 89 S CB -0.044 63.303 63.200 0.245 0.000 0.838 89 S HN 0.437 nan 8.310 nan 0.000 0.462 90 E N 0.184 120.438 120.200 0.089 0.000 2.077 90 E HA -0.131 4.250 4.350 0.051 0.000 0.193 90 E C 2.087 178.670 176.600 -0.029 0.000 0.989 90 E CA 1.291 57.694 56.400 0.005 0.000 0.800 90 E CB -0.272 29.435 29.700 0.011 0.000 0.746 90 E HN 0.483 nan 8.360 nan 0.000 0.452 91 L N 0.437 121.672 121.223 0.020 0.000 2.017 91 L HA -0.190 4.181 4.340 0.051 0.000 0.208 91 L C 1.919 178.726 176.870 -0.105 0.000 1.073 91 L CA 2.027 56.843 54.840 -0.039 0.000 0.745 91 L CB -0.464 41.587 42.059 -0.013 0.000 0.894 91 L HN 0.083 nan 8.230 nan 0.000 0.432 92 H N -1.866 117.199 119.070 -0.009 0.000 2.421 92 H HA -0.158 4.419 4.556 0.036 0.000 0.298 92 H C 2.375 177.618 175.328 -0.141 0.000 1.087 92 H CA 1.848 57.926 56.048 0.049 0.000 1.330 92 H CB -0.401 29.575 29.762 0.355 0.000 1.388 92 H HN 0.591 nan 8.280 nan 0.000 0.526 93 C N 0.278 119.342 119.300 -0.393 0.000 2.543 93 C HA -0.077 4.414 4.460 0.051 0.000 0.281 93 C C 2.187 176.935 174.990 -0.402 0.000 1.276 93 C CA 1.011 59.577 59.018 -0.755 0.000 1.700 93 C CB -0.420 26.580 27.740 -1.233 0.000 2.093 93 C HN 0.545 nan 8.230 nan 0.000 0.488 94 D N 0.365 120.601 120.400 -0.273 0.000 2.194 94 D HA -0.024 4.647 4.640 0.051 0.000 0.204 94 D C 2.114 178.200 176.300 -0.358 0.000 0.964 94 D CA 1.005 54.890 54.000 -0.192 0.000 0.846 94 D CB -0.243 40.541 40.800 -0.027 0.000 0.962 94 D HN 0.505 nan 8.370 nan 0.000 0.490 95 K N 0.036 120.218 120.400 -0.363 0.000 2.287 95 K HA 0.233 4.584 4.320 0.051 0.000 0.199 95 K C 2.179 178.508 176.600 -0.452 0.000 1.061 95 K CA 0.120 56.211 56.287 -0.326 0.000 0.976 95 K CB -0.054 32.352 32.500 -0.156 0.000 0.898 95 K HN 0.164 nan 8.250 nan 0.000 0.492 96 L N 0.495 121.476 121.223 -0.404 0.000 2.375 96 L HA 0.105 4.476 4.340 0.051 0.000 0.215 96 L C -0.224 176.556 176.870 -0.150 0.000 1.108 96 L CA 0.129 54.820 54.840 -0.249 0.000 0.830 96 L CB -0.558 41.355 42.059 -0.244 0.000 0.959 96 L HN 0.331 nan 8.230 nan 0.000 0.457 97 H N -0.814 118.268 119.070 0.021 0.000 2.770 97 H HA -0.106 4.480 4.556 0.050 0.000 0.309 97 H C -0.275 175.139 175.328 0.144 0.000 1.206 97 H CA 0.157 56.253 56.048 0.081 0.000 1.147 97 H CB -2.106 27.707 29.762 0.084 0.000 1.422 97 H HN 0.061 nan 8.280 nan 0.000 0.420 98 V N 1.746 121.722 119.914 0.102 0.000 2.353 98 V HA 0.013 4.163 4.120 0.051 0.000 0.264 98 V C 0.993 177.062 176.094 -0.042 0.000 1.049 98 V CA -0.569 61.628 62.300 -0.172 0.000 0.896 98 V CB 1.455 33.070 31.823 -0.346 0.000 1.025 98 V HN 0.305 nan 8.190 nan 0.000 0.475 99 D N 7.886 128.293 120.400 0.012 0.000 2.662 99 D HA -0.031 4.640 4.640 0.051 0.000 0.233 99 D C -1.451 174.587 176.300 -0.436 0.000 1.129 99 D CA -1.074 52.872 54.000 -0.090 0.000 0.851 99 D CB 1.562 42.379 40.800 0.028 0.000 1.152 99 D HN 0.257 nan 8.370 nan 0.000 0.507 100 P HA -0.137 nan 4.420 nan 0.000 0.221 100 P C 0.999 177.996 177.300 -0.506 0.000 1.145 100 P CA 0.866 63.494 63.100 -0.787 0.000 0.795 100 P CB 0.246 31.638 31.700 -0.514 0.000 0.775 101 E N 0.467 120.491 120.200 -0.292 0.000 2.171 101 E HA -0.233 4.147 4.350 0.051 0.000 0.197 101 E C 1.451 177.949 176.600 -0.170 0.000 0.997 101 E CA 1.718 58.023 56.400 -0.158 0.000 0.810 101 E CB -1.016 28.639 29.700 -0.075 0.000 0.738 101 E HN 0.278 nan 8.360 nan 0.000 0.467 102 N N -0.978 117.566 118.700 -0.260 0.000 2.289 102 N HA -0.122 4.649 4.740 0.051 0.000 0.184 102 N C 1.101 176.524 175.510 -0.145 0.000 1.016 102 N CA 1.164 54.094 53.050 -0.199 0.000 0.872 102 N CB -0.192 38.162 38.487 -0.222 0.000 0.973 102 N HN 0.152 nan 8.380 nan 0.000 0.433 103 F N 1.098 120.994 119.950 -0.091 0.000 2.171 103 F HA -0.037 4.497 4.527 0.012 0.000 0.300 103 F C 2.201 177.951 175.800 -0.084 0.000 1.090 103 F CA 0.845 58.781 58.000 -0.107 0.000 1.293 103 F CB -0.613 38.299 39.000 -0.147 0.000 1.013 103 F HN -0.052 nan 8.300 nan 0.000 0.486 104 R N 0.032 120.584 120.500 0.086 0.000 2.075 104 R HA -0.067 4.303 4.340 0.051 0.000 0.232 104 R C 2.316 178.606 176.300 -0.017 0.000 1.126 104 R CA 0.969 57.087 56.100 0.029 0.000 0.963 104 R CB -0.649 29.652 30.300 0.001 0.000 0.858 104 R HN 0.256 nan 8.270 nan 0.000 0.435 105 L N 0.311 121.484 121.223 -0.083 0.000 2.012 105 L HA -0.208 4.163 4.340 0.051 0.000 0.210 105 L C 2.338 179.170 176.870 -0.064 0.000 1.073 105 L CA 0.969 55.698 54.840 -0.185 0.000 0.748 105 L CB -0.493 41.349 42.059 -0.361 0.000 0.891 105 L HN 0.226 nan 8.230 nan 0.000 0.431 106 L N 0.332 121.550 121.223 -0.009 0.000 2.046 106 L HA -0.088 4.283 4.340 0.051 0.000 0.208 106 L C 2.371 179.239 176.870 -0.003 0.000 1.077 106 L CA 2.122 56.972 54.840 0.016 0.000 0.747 106 L CB -1.081 41.005 42.059 0.045 0.000 0.896 106 L HN 0.141 nan 8.230 nan 0.000 0.432 107 G N -0.805 108.001 108.800 0.010 0.000 2.440 107 G HA2 -0.320 3.671 3.960 0.051 0.000 0.218 107 G HA3 -0.320 3.671 3.960 0.051 0.000 0.218 107 G C 1.446 176.371 174.900 0.043 0.000 1.154 107 G CA 0.910 46.022 45.100 0.020 0.000 0.767 107 G HN 0.451 nan 8.290 nan 0.000 0.552 108 N N 0.100 118.827 118.700 0.045 0.000 2.216 108 N HA -0.051 4.719 4.740 0.051 0.000 0.183 108 N C 2.336 177.887 175.510 0.069 0.000 1.017 108 N CA 0.797 53.889 53.050 0.069 0.000 0.861 108 N CB -0.332 38.194 38.487 0.066 0.000 0.986 108 N HN 0.191 nan 8.380 nan 0.000 0.428 109 V N 1.400 121.354 119.914 0.067 0.000 2.358 109 V HA -0.162 3.988 4.120 0.051 0.000 0.246 109 V C 2.349 178.439 176.094 -0.006 0.000 1.047 109 V CA 0.956 63.285 62.300 0.049 0.000 1.035 109 V CB -0.557 31.304 31.823 0.063 0.000 0.658 109 V HN 0.211 nan 8.190 nan 0.000 0.452 110 L N 0.108 121.317 121.223 -0.023 0.000 2.079 110 L HA -0.144 4.227 4.340 0.051 0.000 0.210 110 L C 2.310 179.145 176.870 -0.057 0.000 1.081 110 L CA 1.922 56.726 54.840 -0.059 0.000 0.752 110 L CB -0.507 41.485 42.059 -0.112 0.000 0.896 110 L HN 0.123 nan 8.230 nan 0.000 0.433 111 V N -1.267 118.649 119.914 0.003 0.000 2.358 111 V HA -0.321 3.830 4.120 0.051 0.000 0.246 111 V C 2.623 178.660 176.094 -0.095 0.000 1.047 111 V CA 1.800 64.115 62.300 0.025 0.000 1.035 111 V CB -0.717 31.225 31.823 0.199 0.000 0.658 111 V HN 0.659 nan 8.190 nan 0.000 0.452 112 C N -0.676 118.604 119.300 -0.033 0.000 2.413 112 C HA -0.117 4.374 4.460 0.051 0.000 0.277 112 C C 2.753 177.684 174.990 -0.097 0.000 1.265 112 C CA 0.933 59.923 59.018 -0.047 0.000 1.752 112 C CB -0.828 26.895 27.740 -0.028 0.000 1.998 112 C HN 0.442 nan 8.230 nan 0.000 0.489 113 V N 0.795 120.646 119.914 -0.106 0.000 2.379 113 V HA -0.165 3.985 4.120 0.051 0.000 0.245 113 V C 2.291 178.316 176.094 -0.114 0.000 1.044 113 V CA 1.689 63.943 62.300 -0.078 0.000 1.036 113 V CB -0.522 31.253 31.823 -0.080 0.000 0.664 113 V HN 0.546 nan 8.190 nan 0.000 0.453 114 L N 0.188 121.254 121.223 -0.263 0.000 2.017 114 L HA -0.147 4.224 4.340 0.051 0.000 0.208 114 L C 2.753 179.322 176.870 -0.500 0.000 1.073 114 L CA 1.685 56.312 54.840 -0.355 0.000 0.745 114 L CB -0.916 40.732 42.059 -0.685 0.000 0.894 114 L HN 0.349 nan 8.230 nan 0.000 0.432 115 A N -1.022 121.344 122.820 -0.757 0.000 1.902 115 A HA -0.269 4.082 4.320 0.051 0.000 0.217 115 A C 2.291 179.846 177.584 -0.049 0.000 1.181 115 A CA 1.655 53.470 52.037 -0.370 0.000 0.623 115 A CB -0.976 17.974 19.000 -0.084 0.000 0.818 115 A HN 0.529 nan 8.150 nan 0.000 0.443 116 H N -1.903 117.084 119.070 -0.139 0.000 2.357 116 H HA -0.207 4.381 4.556 0.052 0.000 0.301 116 H C 2.127 177.379 175.328 -0.126 0.000 1.082 116 H CA 2.095 58.086 56.048 -0.095 0.000 1.342 116 H CB -0.096 29.614 29.762 -0.086 0.000 1.389 116 H HN 0.728 nan 8.280 nan 0.000 0.511 117 H N -0.680 118.227 119.070 -0.271 0.000 2.363 117 H HA -0.078 4.511 4.556 0.055 0.000 0.301 117 H C 1.439 176.410 175.328 -0.595 0.000 1.074 117 H CA 1.947 57.685 56.048 -0.517 0.000 1.354 117 H CB -0.119 29.276 29.762 -0.612 0.000 1.397 117 H HN 0.216 nan 8.280 nan 0.000 0.516 118 F N -0.038 119.853 119.950 -0.099 0.000 2.776 118 F HA 0.228 4.783 4.527 0.047 0.000 0.300 118 F C 1.925 177.706 175.800 -0.032 0.000 1.116 118 F CA 0.626 58.591 58.000 -0.059 0.000 1.375 118 F CB -0.013 39.030 39.000 0.071 0.000 1.109 118 F HN 0.464 nan 8.300 nan 0.000 0.585 119 G N 1.623 110.472 108.800 0.082 0.000 2.574 119 G HA2 -0.482 3.509 3.960 0.051 0.000 0.286 119 G HA3 -0.482 3.509 3.960 0.051 0.000 0.286 119 G C 1.096 176.089 174.900 0.155 0.000 1.212 119 G CA 0.674 45.818 45.100 0.074 0.000 0.979 119 G HN 0.418 nan 8.290 nan 0.000 0.557 120 K N 0.945 121.409 120.400 0.106 0.000 2.442 120 K HA 0.098 4.449 4.320 0.051 0.000 0.198 120 K C 1.967 178.641 176.600 0.122 0.000 1.044 120 K CA 2.127 58.477 56.287 0.104 0.000 0.948 120 K CB -0.093 32.445 32.500 0.064 0.000 0.762 120 K HN 0.659 nan 8.250 nan 0.000 0.472 121 E N 0.107 120.400 120.200 0.155 0.000 2.268 121 E HA -0.122 4.259 4.350 0.051 0.000 0.195 121 E C -0.403 176.307 176.600 0.184 0.000 0.995 121 E CA 0.150 56.639 56.400 0.148 0.000 0.836 121 E CB 0.025 29.825 29.700 0.167 0.000 0.763 121 E HN 0.412 nan 8.360 nan 0.000 0.491 122 F N 2.858 122.861 119.950 0.088 0.000 2.605 122 F HA 0.100 4.660 4.527 0.056 0.000 0.352 122 F C 0.140 175.980 175.800 0.067 0.000 1.236 122 F CA -0.286 57.758 58.000 0.074 0.000 1.267 122 F CB -0.291 38.776 39.000 0.111 0.000 1.632 122 F HN -0.172 nan 8.300 nan 0.000 0.639 123 T N 2.276 116.792 114.554 -0.064 0.000 2.813 123 T HA 0.223 4.603 4.350 0.051 0.000 0.297 123 T C -1.512 173.096 174.700 -0.153 0.000 1.036 123 T CA -1.514 60.549 62.100 -0.063 0.000 1.044 123 T CB 1.070 69.917 68.868 -0.036 0.000 0.993 123 T HN 0.159 nan 8.240 nan 0.000 0.535 124 P HA -0.128 nan 4.420 nan 0.000 0.218 124 P C -1.390 175.849 177.300 -0.101 0.000 1.165 124 P CA 1.792 64.851 63.100 -0.068 0.000 0.922 124 P CB -1.437 30.248 31.700 -0.026 0.000 0.794 125 P HA -0.095 nan 4.420 nan 0.000 0.215 125 P C 1.741 178.976 177.300 -0.108 0.000 1.153 125 P CA 1.068 64.122 63.100 -0.076 0.000 0.853 125 P CB -0.525 31.143 31.700 -0.054 0.000 0.788 126 V N 0.052 119.868 119.914 -0.163 0.000 2.427 126 V HA -0.234 3.917 4.120 0.051 0.000 0.248 126 V C 2.773 178.695 176.094 -0.287 0.000 1.051 126 V CA 1.781 63.970 62.300 -0.184 0.000 1.048 126 V CB -1.248 30.444 31.823 -0.219 0.000 0.666 126 V HN 0.197 nan 8.190 nan 0.000 0.456 127 Q N 0.261 119.731 119.800 -0.550 0.000 2.084 127 Q HA -0.225 4.146 4.340 0.051 0.000 0.202 127 Q C 2.244 178.215 176.000 -0.049 0.000 0.978 127 Q CA 2.007 57.556 55.803 -0.423 0.000 0.844 127 Q CB -0.262 28.291 28.738 -0.308 0.000 0.898 127 Q HN 0.612 nan 8.270 nan 0.000 0.426 128 A N 0.929 123.713 122.820 -0.060 0.000 1.908 128 A HA -0.157 4.194 4.320 0.051 0.000 0.218 128 A C 2.304 179.883 177.584 -0.008 0.000 1.181 128 A CA 1.884 53.913 52.037 -0.014 0.000 0.627 128 A CB -1.022 17.960 19.000 -0.029 0.000 0.818 128 A HN 0.586 nan 8.150 nan 0.000 0.445 129 A N -1.760 121.038 122.820 -0.038 0.000 1.898 129 A HA -0.046 4.304 4.320 0.051 0.000 0.216 129 A C 2.083 179.609 177.584 -0.097 0.000 1.181 129 A CA 1.475 53.456 52.037 -0.094 0.000 0.620 129 A CB -0.757 18.157 19.000 -0.143 0.000 0.819 129 A HN 0.584 nan 8.150 nan 0.000 0.442 130 Y N 0.219 120.528 120.300 0.015 0.000 2.293 130 Y HA -0.173 4.407 4.550 0.049 0.000 0.291 130 Y C 2.808 178.771 175.900 0.105 0.000 1.137 130 Y CA 1.552 59.716 58.100 0.107 0.000 1.202 130 Y CB -0.006 38.608 38.460 0.257 0.000 0.990 130 Y HN 0.324 nan 8.280 nan 0.000 0.537 131 Q N 0.504 120.433 119.800 0.214 0.000 2.124 131 Q HA -0.186 4.184 4.340 0.051 0.000 0.202 131 Q C 1.965 178.017 176.000 0.086 0.000 0.977 131 Q CA 1.325 57.217 55.803 0.148 0.000 0.850 131 Q CB -0.251 28.552 28.738 0.108 0.000 0.901 131 Q HN 0.527 nan 8.270 nan 0.000 0.429 132 K N 0.053 120.475 120.400 0.037 0.000 2.057 132 K HA -0.076 4.275 4.320 0.051 0.000 0.207 132 K C 2.216 178.810 176.600 -0.010 0.000 1.049 132 K CA 1.124 57.411 56.287 0.001 0.000 0.931 132 K CB -0.032 32.443 32.500 -0.040 0.000 0.714 132 K HN -0.012 nan 8.250 nan 0.000 0.440 133 V N 1.493 121.393 119.914 -0.024 0.000 2.307 133 V HA -0.216 3.934 4.120 0.051 0.000 0.245 133 V C 2.412 178.534 176.094 0.047 0.000 1.045 133 V CA 1.847 64.119 62.300 -0.046 0.000 1.024 133 V CB -0.453 31.290 31.823 -0.133 0.000 0.651 133 V HN 0.231 nan 8.190 nan 0.000 0.449 134 V N -0.650 119.355 119.914 0.152 0.000 2.427 134 V HA -0.120 4.031 4.120 0.051 0.000 0.248 134 V C 2.481 178.624 176.094 0.081 0.000 1.051 134 V CA 1.854 64.261 62.300 0.180 0.000 1.048 134 V CB -1.401 30.534 31.823 0.187 0.000 0.666 134 V HN 0.376 nan 8.190 nan 0.000 0.456 135 A N 1.430 124.285 122.820 0.057 0.000 1.902 135 A HA 0.057 4.408 4.320 0.051 0.000 0.217 135 A C 2.401 179.986 177.584 0.002 0.000 1.181 135 A CA 1.982 54.037 52.037 0.030 0.000 0.623 135 A CB -1.505 17.513 19.000 0.030 0.000 0.818 135 A HN 0.704 nan 8.150 nan 0.000 0.443 136 G N -0.531 108.262 108.800 -0.011 0.000 2.418 136 G HA2 -0.113 3.878 3.960 0.051 0.000 0.217 136 G HA3 -0.113 3.878 3.960 0.051 0.000 0.217 136 G C 1.510 176.369 174.900 -0.069 0.000 1.158 136 G CA 1.232 46.311 45.100 -0.034 0.000 0.771 136 G HN 0.312 nan 8.290 nan 0.000 0.545 137 V N 1.599 121.453 119.914 -0.100 0.000 2.343 137 V HA -0.151 4.000 4.120 0.051 0.000 0.247 137 V C 3.334 179.252 176.094 -0.292 0.000 1.051 137 V CA 2.050 64.202 62.300 -0.248 0.000 1.036 137 V CB -0.875 30.817 31.823 -0.219 0.000 0.654 137 V HN 0.479 nan 8.190 nan 0.000 0.451 138 A N 0.151 122.886 122.820 -0.142 0.000 1.902 138 A HA -0.244 4.106 4.320 0.051 0.000 0.217 138 A C 2.081 179.627 177.584 -0.064 0.000 1.181 138 A CA 2.091 54.072 52.037 -0.094 0.000 0.623 138 A CB -0.716 18.311 19.000 0.046 0.000 0.818 138 A HN 0.566 nan 8.150 nan 0.000 0.443 139 N N 0.416 119.093 118.700 -0.038 0.000 2.069 139 N HA -0.131 4.640 4.740 0.051 0.000 0.191 139 N C 1.868 177.386 175.510 0.013 0.000 1.031 139 N CA 1.745 54.795 53.050 0.001 0.000 0.852 139 N CB -0.565 37.922 38.487 0.000 0.000 1.018 139 N HN 0.454 nan 8.380 nan 0.000 0.423 140 A N 0.498 123.291 122.820 -0.044 0.000 1.933 140 A HA -0.032 4.319 4.320 0.051 0.000 0.218 140 A C 2.366 179.960 177.584 0.017 0.000 1.175 140 A CA 0.892 52.930 52.037 0.003 0.000 0.628 140 A CB -0.647 18.380 19.000 0.045 0.000 0.814 140 A HN 0.259 nan 8.150 nan 0.000 0.444 141 L N -1.129 119.980 121.223 -0.190 0.000 2.156 141 L HA -0.076 4.295 4.340 0.051 0.000 0.208 141 L C 2.684 179.604 176.870 0.083 0.000 1.095 141 L CA 0.886 55.562 54.840 -0.273 0.000 0.770 141 L CB -0.178 41.257 42.059 -1.040 0.000 0.914 141 L HN 0.415 nan 8.230 nan 0.000 0.439 142 A N -2.042 120.846 122.820 0.113 0.000 2.251 142 A HA -0.119 4.231 4.320 0.051 0.000 0.209 142 A C 2.040 179.790 177.584 0.276 0.000 1.187 142 A CA 0.127 52.235 52.037 0.119 0.000 0.823 142 A CB -0.744 18.251 19.000 -0.008 0.000 0.846 142 A HN 0.451 nan 8.150 nan 0.000 0.486 143 H N 0.457 119.633 119.070 0.176 0.000 2.353 143 H HA -0.030 4.556 4.556 0.049 0.000 0.300 143 H C 0.579 176.026 175.328 0.199 0.000 1.090 143 H CA 1.442 57.581 56.048 0.151 0.000 1.327 143 H CB 0.222 30.043 29.762 0.099 0.000 1.383 143 H HN 0.171 nan 8.280 nan 0.000 0.508 144 K N 0.826 121.301 120.400 0.124 0.000 2.476 144 K HA 0.018 4.369 4.320 0.051 0.000 0.196 144 K C -0.419 176.302 176.600 0.202 0.000 1.025 144 K CA -0.233 56.080 56.287 0.044 0.000 1.138 144 K CB -0.682 31.854 32.500 0.061 0.000 0.860 144 K HN 0.246 nan 8.250 nan 0.000 0.515 145 Y N 1.577 121.945 120.300 0.112 0.000 2.480 145 Y HA 0.014 4.591 4.550 0.046 0.000 0.338 145 Y C 1.215 177.219 175.900 0.174 0.000 1.220 145 Y CA 0.374 58.562 58.100 0.146 0.000 1.430 145 Y CB 0.394 38.907 38.460 0.088 0.000 1.311 145 Y HN 0.329 nan 8.280 nan 0.000 0.575 146 H N 0.000 119.136 119.070 0.111 0.000 2.539 146 H HA 0.000 4.586 4.556 0.051 0.000 0.296 146 H CA 0.000 56.084 56.048 0.061 0.000 1.023 146 H CB 0.000 29.770 29.762 0.013 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496