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 3lb1_1_A DATA FIRST_RESID 1 DATA SEQUENCE GFKQDIATIR GDLRTYAQDI FLAFLNKYPD ERRYFKNYVG KSDQELKSMA DATA SEQUENCE KFGDHTEKVF NLMMEVADRA TDCVPLASDA NTLVQMKQHS SLTTGNFEKL DATA SEQUENCE FVALVEYMRA SGQSFDSQSW DRFGKNLVSA LSSAGMK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.938 3.960 -0.036 0.000 0.244 1 G C 0.000 175.020 174.900 0.200 0.000 0.946 1 G CA 0.000 45.184 45.100 0.140 0.000 0.502 2 F N 1.061 121.013 119.950 0.003 0.000 2.095 2 F HA 0.028 4.531 4.527 -0.040 0.000 0.298 2 F C 2.701 178.492 175.800 -0.016 0.000 1.104 2 F CA 2.227 60.175 58.000 -0.086 0.000 1.232 2 F CB 0.207 39.018 39.000 -0.315 0.000 0.987 2 F HN 0.220 nan 8.300 nan 0.000 0.475 3 K N 0.045 120.485 120.400 0.066 0.000 2.057 3 K HA -0.229 4.069 4.320 -0.036 0.000 0.207 3 K C 2.049 178.641 176.600 -0.013 0.000 1.049 3 K CA 1.545 57.825 56.287 -0.011 0.000 0.931 3 K CB -0.820 31.700 32.500 0.034 0.000 0.714 3 K HN 0.332 nan 8.250 nan 0.000 0.440 4 Q N 1.719 121.535 119.800 0.027 0.000 2.124 4 Q HA -0.144 4.174 4.340 -0.036 0.000 0.202 4 Q C 1.270 177.291 176.000 0.035 0.000 0.977 4 Q CA 1.777 57.593 55.803 0.023 0.000 0.850 4 Q CB -0.204 28.547 28.738 0.021 0.000 0.901 4 Q HN 0.186 nan 8.270 nan 0.000 0.429 5 D N -0.163 120.302 120.400 0.109 0.000 2.149 5 D HA -0.144 4.474 4.640 -0.036 0.000 0.198 5 D C 1.835 178.216 176.300 0.134 0.000 0.990 5 D CA 1.288 55.428 54.000 0.233 0.000 0.839 5 D CB -0.182 40.990 40.800 0.620 0.000 0.948 5 D HN 0.395 nan 8.370 nan 0.000 0.460 6 I N 1.064 121.664 120.570 0.051 0.000 2.179 6 I HA -0.268 3.880 4.170 -0.036 0.000 0.242 6 I C 2.480 178.597 176.117 -0.000 0.000 1.088 6 I CA 1.098 62.399 61.300 0.002 0.000 1.357 6 I CB -0.252 37.690 38.000 -0.097 0.000 1.051 6 I HN -0.066 nan 8.210 nan 0.000 0.409 7 A N 0.355 123.174 122.820 -0.001 0.000 1.902 7 A HA -0.206 4.092 4.320 -0.036 0.000 0.217 7 A C 2.393 179.982 177.584 0.007 0.000 1.181 7 A CA 2.472 54.512 52.037 0.005 0.000 0.623 7 A CB -1.105 17.897 19.000 0.004 0.000 0.818 7 A HN 0.384 nan 8.150 nan 0.000 0.443 8 T N 0.356 114.904 114.554 -0.010 0.000 2.674 8 T HA -0.123 4.205 4.350 -0.036 0.000 0.265 8 T C 1.816 176.486 174.700 -0.049 0.000 1.039 8 T CA 1.660 63.743 62.100 -0.028 0.000 1.150 8 T CB -0.423 68.380 68.868 -0.109 0.000 0.864 8 T HN 0.425 nan 8.240 nan 0.000 0.427 9 I N 0.453 120.929 120.570 -0.157 0.000 2.179 9 I HA -0.160 3.988 4.170 -0.036 0.000 0.242 9 I C 2.865 179.001 176.117 0.032 0.000 1.088 9 I CA 1.294 62.450 61.300 -0.241 0.000 1.357 9 I CB -0.324 37.513 38.000 -0.272 0.000 1.051 9 I HN 0.097 nan 8.210 nan 0.000 0.409 10 R N 0.676 121.193 120.500 0.029 0.000 2.105 10 R HA -0.140 4.178 4.340 -0.036 0.000 0.239 10 R C 2.381 178.725 176.300 0.074 0.000 1.135 10 R CA 1.452 57.584 56.100 0.054 0.000 0.967 10 R CB -0.799 29.523 30.300 0.036 0.000 0.861 10 R HN 0.491 nan 8.270 nan 0.000 0.442 11 G N 0.480 109.330 108.800 0.084 0.000 2.469 11 G HA2 -0.250 3.688 3.960 -0.036 0.000 0.220 11 G HA3 -0.250 3.688 3.960 -0.036 0.000 0.220 11 G C 0.584 175.547 174.900 0.105 0.000 1.136 11 G CA 0.951 46.103 45.100 0.088 0.000 0.759 11 G HN 0.242 nan 8.290 nan 0.000 0.562 12 D N -0.928 119.580 120.400 0.180 0.000 2.739 12 D HA 0.206 4.824 4.640 -0.036 0.000 0.335 12 D C 1.412 177.801 176.300 0.149 0.000 1.216 12 D CA -0.640 53.434 54.000 0.123 0.000 0.808 12 D CB 0.266 41.098 40.800 0.053 0.000 1.121 12 D HN -0.033 nan 8.370 nan 0.000 0.499 13 L N 1.401 122.687 121.223 0.104 0.000 2.042 13 L HA -0.045 4.273 4.340 -0.036 0.000 0.210 13 L C 2.207 179.072 176.870 -0.007 0.000 1.076 13 L CA 1.782 56.667 54.840 0.076 0.000 0.749 13 L CB -0.307 41.785 42.059 0.055 0.000 0.893 13 L HN 0.124 nan 8.230 nan 0.000 0.432 14 R N -0.945 119.536 120.500 -0.033 0.000 2.091 14 R HA -0.131 4.187 4.340 -0.036 0.000 0.238 14 R C 2.126 178.347 176.300 -0.132 0.000 1.136 14 R CA 2.283 58.334 56.100 -0.082 0.000 0.959 14 R CB -0.974 29.294 30.300 -0.053 0.000 0.856 14 R HN 0.447 nan 8.270 nan 0.000 0.437 15 T N -0.224 114.244 114.554 -0.144 0.000 2.701 15 T HA -0.109 4.219 4.350 -0.036 0.000 0.263 15 T C 1.452 175.977 174.700 -0.292 0.000 1.040 15 T CA 1.638 63.604 62.100 -0.222 0.000 1.147 15 T CB -0.471 68.219 68.868 -0.296 0.000 0.865 15 T HN 0.180 nan 8.240 nan 0.000 0.426 16 Y N 1.633 121.817 120.300 -0.194 0.000 2.181 16 Y HA 0.022 4.550 4.550 -0.037 0.000 0.288 16 Y C 2.768 178.276 175.900 -0.652 0.000 1.146 16 Y CA 0.518 58.419 58.100 -0.332 0.000 1.164 16 Y CB -1.001 37.312 38.460 -0.244 0.000 0.982 16 Y HN 0.196 nan 8.280 nan 0.000 0.515 17 A N -0.108 122.390 122.820 -0.536 0.000 1.883 17 A HA -0.274 4.024 4.320 -0.036 0.000 0.217 17 A C 2.123 179.274 177.584 -0.722 0.000 1.186 17 A CA 2.010 53.415 52.037 -1.054 0.000 0.624 17 A CB -0.739 17.946 19.000 -0.526 0.000 0.822 17 A HN 0.550 nan 8.150 nan 0.000 0.444 18 Q N -0.736 118.831 119.800 -0.388 0.000 2.079 18 Q HA -0.159 4.159 4.340 -0.036 0.000 0.200 18 Q C 1.538 177.473 176.000 -0.108 0.000 0.974 18 Q CA 1.394 57.086 55.803 -0.185 0.000 0.840 18 Q CB -0.185 28.524 28.738 -0.049 0.000 0.898 18 Q HN 0.587 nan 8.270 nan 0.000 0.430 19 D N 0.566 120.834 120.400 -0.220 0.000 2.117 19 D HA -0.106 4.512 4.640 -0.036 0.000 0.198 19 D C 1.796 177.880 176.300 -0.360 0.000 0.982 19 D CA 0.988 54.863 54.000 -0.209 0.000 0.828 19 D CB -0.057 40.643 40.800 -0.166 0.000 0.967 19 D HN 0.225 nan 8.370 nan 0.000 0.464 20 I N -0.001 120.202 120.570 -0.612 0.000 2.286 20 I HA -0.204 3.945 4.170 -0.036 0.000 0.245 20 I C 2.136 178.215 176.117 -0.063 0.000 1.104 20 I CA 0.430 61.404 61.300 -0.544 0.000 1.397 20 I CB -0.139 37.468 38.000 -0.656 0.000 1.072 20 I HN -0.107 nan 8.210 nan 0.000 0.417 21 F N 1.776 121.619 119.950 -0.178 0.000 2.102 21 F HA -0.193 4.312 4.527 -0.036 0.000 0.298 21 F C 2.149 178.029 175.800 0.133 0.000 1.105 21 F CA 1.629 59.677 58.000 0.079 0.000 1.239 21 F CB -0.455 38.547 39.000 0.002 0.000 0.991 21 F HN -0.102 nan 8.300 nan 0.000 0.474 22 L N -0.323 120.863 121.223 -0.062 0.000 2.083 22 L HA -0.171 4.148 4.340 -0.036 0.000 0.209 22 L C 2.747 179.560 176.870 -0.094 0.000 1.083 22 L CA 1.091 55.843 54.840 -0.146 0.000 0.752 22 L CB -1.147 40.883 42.059 -0.047 0.000 0.899 22 L HN 0.211 nan 8.230 nan 0.000 0.433 23 A N -0.101 122.711 122.820 -0.013 0.000 1.933 23 A HA -0.265 4.034 4.320 -0.036 0.000 0.218 23 A C 2.150 179.790 177.584 0.093 0.000 1.175 23 A CA 1.500 53.567 52.037 0.050 0.000 0.628 23 A CB -0.746 18.324 19.000 0.117 0.000 0.814 23 A HN 0.412 nan 8.150 nan 0.000 0.444 24 F N 0.871 120.809 119.950 -0.019 0.000 2.075 24 F HA -0.140 4.366 4.527 -0.034 0.000 0.297 24 F C 1.882 177.708 175.800 0.043 0.000 1.113 24 F CA 1.741 59.785 58.000 0.074 0.000 1.218 24 F CB -0.587 38.477 39.000 0.107 0.000 0.984 24 F HN 0.136 nan 8.300 nan 0.000 0.472 25 L N 0.262 121.245 121.223 -0.399 0.000 2.131 25 L HA -0.250 4.068 4.340 -0.036 0.000 0.210 25 L C 2.169 178.882 176.870 -0.262 0.000 1.092 25 L CA 1.261 55.825 54.840 -0.460 0.000 0.759 25 L CB -0.937 40.838 42.059 -0.474 0.000 0.903 25 L HN 0.220 nan 8.230 nan 0.000 0.435 26 N N 0.240 118.828 118.700 -0.188 0.000 2.171 26 N HA -0.166 4.552 4.740 -0.036 0.000 0.184 26 N C 1.782 177.191 175.510 -0.170 0.000 1.021 26 N CA 1.095 54.060 53.050 -0.141 0.000 0.854 26 N CB -0.108 38.322 38.487 -0.096 0.000 0.994 26 N HN 0.299 nan 8.380 nan 0.000 0.426 27 K N -0.449 119.822 120.400 -0.215 0.000 2.103 27 K HA -0.052 4.247 4.320 -0.036 0.000 0.204 27 K C -0.263 175.957 176.600 -0.633 0.000 1.052 27 K CA 0.940 56.973 56.287 -0.422 0.000 0.945 27 K CB 0.139 32.350 32.500 -0.482 0.000 0.722 27 K HN 0.139 nan 8.250 nan 0.000 0.443 28 Y N 0.388 120.596 120.300 -0.154 0.000 2.658 28 Y HA 0.262 4.793 4.550 -0.031 0.000 0.362 28 Y C -2.043 173.726 175.900 -0.220 0.000 1.017 28 Y CA -2.525 55.471 58.100 -0.174 0.000 1.134 28 Y CB 1.335 39.676 38.460 -0.197 0.000 1.144 28 Y HN 0.105 nan 8.280 nan 0.000 0.655 29 P HA -0.202 nan 4.420 nan 0.000 0.219 29 P C 1.120 178.407 177.300 -0.022 0.000 1.146 29 P CA 1.738 64.801 63.100 -0.061 0.000 0.808 29 P CB 0.396 32.066 31.700 -0.051 0.000 0.779 30 D N 0.568 120.976 120.400 0.012 0.000 2.218 30 D HA -0.200 4.418 4.640 -0.036 0.000 0.204 30 D C 1.411 177.729 176.300 0.030 0.000 0.976 30 D CA 1.072 55.082 54.000 0.016 0.000 0.853 30 D CB -0.728 40.093 40.800 0.036 0.000 0.939 30 D HN 0.130 nan 8.370 nan 0.000 0.481 31 E N 0.594 120.831 120.200 0.062 0.000 2.333 31 E HA -0.146 4.182 4.350 -0.036 0.000 0.198 31 E C 2.097 178.898 176.600 0.334 0.000 1.007 31 E CA 0.157 56.683 56.400 0.209 0.000 0.845 31 E CB -0.318 29.373 29.700 -0.014 0.000 0.766 31 E HN 0.470 nan 8.360 nan 0.000 0.507 32 R N 1.504 122.120 120.500 0.194 0.000 2.193 32 R HA -0.133 4.185 4.340 -0.036 0.000 0.229 32 R C 2.372 178.827 176.300 0.259 0.000 1.110 32 R CA 1.148 57.438 56.100 0.318 0.000 0.988 32 R CB -0.092 30.299 30.300 0.152 0.000 0.871 32 R HN 0.147 nan 8.270 nan 0.000 0.458 33 R N -1.036 119.484 120.500 0.033 0.000 2.159 33 R HA -0.188 4.130 4.340 -0.036 0.000 0.237 33 R C 0.930 177.089 176.300 -0.236 0.000 1.131 33 R CA 1.620 57.634 56.100 -0.143 0.000 0.982 33 R CB -0.637 29.489 30.300 -0.291 0.000 0.868 33 R HN 0.300 nan 8.270 nan 0.000 0.453 34 Y N 0.127 120.345 120.300 -0.138 0.000 2.561 34 Y HA 0.120 4.653 4.550 -0.029 0.000 0.291 34 Y C 0.166 175.670 175.900 -0.660 0.000 1.141 34 Y CA 0.271 58.100 58.100 -0.452 0.000 1.303 34 Y CB 0.254 38.301 38.460 -0.689 0.000 1.015 34 Y HN -0.053 nan 8.280 nan 0.000 0.547 35 F N 0.478 120.515 119.950 0.145 0.000 2.550 35 F HA 0.280 4.785 4.527 -0.037 0.000 0.348 35 F C 1.146 176.873 175.800 -0.122 0.000 1.219 35 F CA -1.229 56.743 58.000 -0.046 0.000 1.203 35 F CB 0.399 39.431 39.000 0.053 0.000 1.436 35 F HN -0.106 nan 8.300 nan 0.000 0.541 36 K N -0.710 119.689 120.400 -0.001 0.000 2.209 36 K HA -0.149 4.149 4.320 -0.036 0.000 0.204 36 K C 0.736 177.346 176.600 0.016 0.000 1.048 36 K CA 1.521 57.812 56.287 0.006 0.000 0.940 36 K CB -0.000 32.492 32.500 -0.013 0.000 0.729 36 K HN 0.288 nan 8.250 nan 0.000 0.451 37 N N -0.031 118.641 118.700 -0.046 0.000 2.494 37 N HA -0.059 4.659 4.740 -0.036 0.000 0.182 37 N C 0.564 176.207 175.510 0.222 0.000 1.076 37 N CA 0.740 53.807 53.050 0.028 0.000 0.908 37 N CB 0.048 38.535 38.487 -0.000 0.000 0.967 37 N HN 0.340 nan 8.380 nan 0.000 0.449 38 Y N 0.218 120.613 120.300 0.158 0.000 2.478 38 Y HA 0.245 4.773 4.550 -0.037 0.000 0.261 38 Y C 0.887 176.820 175.900 0.054 0.000 1.127 38 Y CA -1.021 57.145 58.100 0.109 0.000 1.288 38 Y CB -0.536 38.041 38.460 0.194 0.000 1.084 38 Y HN -0.287 nan 8.280 nan 0.000 0.530 39 V N 1.050 121.082 119.914 0.196 0.000 2.599 39 V HA 0.252 4.351 4.120 -0.036 0.000 0.300 39 V C 1.332 177.463 176.094 0.062 0.000 1.034 39 V CA 0.957 63.320 62.300 0.104 0.000 1.115 39 V CB 0.109 31.973 31.823 0.069 0.000 0.934 39 V HN 0.692 nan 8.190 nan 0.000 0.485 40 G N 3.845 112.663 108.800 0.030 0.000 2.198 40 G HA2 -0.258 3.680 3.960 -0.036 0.000 0.260 40 G HA3 -0.258 3.680 3.960 -0.036 0.000 0.260 40 G C -0.108 174.788 174.900 -0.007 0.000 1.025 40 G CA 0.457 45.561 45.100 0.006 0.000 0.769 40 G HN 0.683 nan 8.290 nan 0.000 0.507 41 K N 0.553 120.942 120.400 -0.018 0.000 2.270 41 K HA 0.641 4.939 4.320 -0.036 0.000 0.255 41 K C 0.682 177.220 176.600 -0.103 0.000 0.936 41 K CA 0.057 56.309 56.287 -0.058 0.000 0.809 41 K CB 1.604 34.065 32.500 -0.065 0.000 1.131 41 K HN 0.394 nan 8.250 nan 0.000 0.427 42 S N 1.000 116.635 115.700 -0.107 0.000 2.589 42 S HA 0.055 4.503 4.470 -0.036 0.000 0.265 42 S C 0.414 174.900 174.600 -0.191 0.000 1.342 42 S CA -0.263 57.864 58.200 -0.123 0.000 1.005 42 S CB 0.670 63.814 63.200 -0.094 0.000 0.909 42 S HN 0.545 nan 8.310 nan 0.000 0.555 43 D N 1.324 121.612 120.400 -0.186 0.000 2.133 43 D HA -0.121 4.497 4.640 -0.036 0.000 0.195 43 D C 2.042 178.197 176.300 -0.241 0.000 0.997 43 D CA 1.721 55.578 54.000 -0.237 0.000 0.840 43 D CB -0.441 40.269 40.800 -0.149 0.000 0.947 43 D HN 0.635 nan 8.370 nan 0.000 0.452 44 Q N 0.536 120.241 119.800 -0.158 0.000 2.084 44 Q HA -0.090 4.228 4.340 -0.036 0.000 0.202 44 Q C 2.070 177.985 176.000 -0.141 0.000 0.978 44 Q CA 0.942 56.671 55.803 -0.123 0.000 0.844 44 Q CB -0.232 28.457 28.738 -0.083 0.000 0.898 44 Q HN 0.340 nan 8.270 nan 0.000 0.426 45 E N 0.327 120.437 120.200 -0.150 0.000 2.077 45 E HA -0.145 4.183 4.350 -0.036 0.000 0.193 45 E C 2.114 178.589 176.600 -0.209 0.000 0.989 45 E CA 0.824 57.141 56.400 -0.139 0.000 0.800 45 E CB -0.259 29.375 29.700 -0.110 0.000 0.746 45 E HN 0.366 nan 8.360 nan 0.000 0.452 46 L N 0.755 121.748 121.223 -0.384 0.000 2.012 46 L HA -0.209 4.109 4.340 -0.036 0.000 0.210 46 L C 2.395 178.917 176.870 -0.581 0.000 1.073 46 L CA 1.405 55.805 54.840 -0.734 0.000 0.748 46 L CB -0.349 40.859 42.059 -1.418 0.000 0.891 46 L HN 0.046 nan 8.230 nan 0.000 0.431 47 K N -0.321 119.862 120.400 -0.362 0.000 2.442 47 K HA -0.094 4.205 4.320 -0.036 0.000 0.198 47 K C 1.954 178.562 176.600 0.014 0.000 1.042 47 K CA 1.317 57.590 56.287 -0.024 0.000 0.958 47 K CB -0.076 32.421 32.500 -0.005 0.000 0.766 47 K HN 0.372 nan 8.250 nan 0.000 0.474 48 S N -0.258 115.418 115.700 -0.041 0.000 2.556 48 S HA 0.149 4.597 4.470 -0.036 0.000 0.216 48 S C 0.634 175.241 174.600 0.011 0.000 0.970 48 S CA -0.347 57.846 58.200 -0.011 0.000 0.912 48 S CB 0.004 63.187 63.200 -0.027 0.000 0.790 48 S HN 0.050 nan 8.310 nan 0.000 0.504 49 M N 1.886 121.499 119.600 0.020 0.000 2.084 49 M HA 0.488 4.947 4.480 -0.036 0.000 0.351 49 M C 1.426 177.785 176.300 0.098 0.000 1.240 49 M CA -0.293 55.042 55.300 0.058 0.000 1.083 49 M CB 1.465 34.106 32.600 0.069 0.000 1.593 49 M HN 0.271 nan 8.290 nan 0.000 0.463 50 A N 4.334 127.197 122.820 0.071 0.000 1.896 50 A HA -0.216 4.083 4.320 -0.036 0.000 0.220 50 A C 1.962 179.588 177.584 0.069 0.000 1.206 50 A CA 1.952 54.029 52.037 0.067 0.000 0.647 50 A CB -0.404 18.629 19.000 0.056 0.000 0.828 50 A HN 0.857 nan 8.150 nan 0.000 0.455 51 K N -1.941 118.478 120.400 0.033 0.000 2.211 51 K HA -0.053 4.245 4.320 -0.036 0.000 0.203 51 K C 1.726 178.284 176.600 -0.069 0.000 1.050 51 K CA 1.189 57.393 56.287 -0.139 0.000 0.945 51 K CB -0.273 31.983 32.500 -0.406 0.000 0.732 51 K HN 0.554 nan 8.250 nan 0.000 0.451 52 F N 1.527 121.448 119.950 -0.048 0.000 2.051 52 F HA -0.134 4.372 4.527 -0.035 0.000 0.296 52 F C 2.201 177.961 175.800 -0.068 0.000 1.122 52 F CA 1.963 59.893 58.000 -0.117 0.000 1.201 52 F CB -0.785 38.033 39.000 -0.304 0.000 0.978 52 F HN -0.017 nan 8.300 nan 0.000 0.472 53 G N -0.733 108.048 108.800 -0.031 0.000 2.418 53 G HA2 -0.351 3.587 3.960 -0.036 0.000 0.217 53 G HA3 -0.351 3.587 3.960 -0.036 0.000 0.217 53 G C 1.236 176.082 174.900 -0.089 0.000 1.158 53 G CA 1.144 46.175 45.100 -0.116 0.000 0.771 53 G HN 0.480 nan 8.290 nan 0.000 0.545 54 D N -0.595 119.816 120.400 0.018 0.000 2.084 54 D HA -0.104 4.514 4.640 -0.036 0.000 0.194 54 D C 2.185 178.564 176.300 0.132 0.000 0.990 54 D CA 1.076 55.131 54.000 0.092 0.000 0.826 54 D CB -0.212 40.690 40.800 0.170 0.000 0.971 54 D HN 0.544 nan 8.370 nan 0.000 0.453 55 H N -1.131 117.913 119.070 -0.044 0.000 2.357 55 H HA -0.053 4.482 4.556 -0.035 0.000 0.301 55 H C 1.986 177.232 175.328 -0.137 0.000 1.082 55 H CA 1.358 57.377 56.048 -0.048 0.000 1.342 55 H CB 0.045 29.824 29.762 0.028 0.000 1.389 55 H HN 0.192 nan 8.280 nan 0.000 0.511 56 T N 0.477 114.939 114.554 -0.152 0.000 2.746 56 T HA -0.172 4.156 4.350 -0.036 0.000 0.267 56 T C 1.878 176.543 174.700 -0.059 0.000 1.039 56 T CA 1.472 63.399 62.100 -0.288 0.000 1.142 56 T CB -0.133 68.337 68.868 -0.664 0.000 0.866 56 T HN 0.487 nan 8.240 nan 0.000 0.444 57 E N 1.222 121.376 120.200 -0.076 0.000 2.077 57 E HA -0.178 4.151 4.350 -0.036 0.000 0.193 57 E C 2.069 178.698 176.600 0.047 0.000 0.989 57 E CA 1.127 57.525 56.400 -0.003 0.000 0.800 57 E CB -0.019 29.669 29.700 -0.021 0.000 0.746 57 E HN 0.397 nan 8.360 nan 0.000 0.452 58 K N 0.047 120.456 120.400 0.015 0.000 2.097 58 K HA -0.108 4.190 4.320 -0.036 0.000 0.206 58 K C 2.155 178.751 176.600 -0.007 0.000 1.049 58 K CA 1.263 57.549 56.287 -0.001 0.000 0.933 58 K CB -0.014 32.463 32.500 -0.039 0.000 0.717 58 K HN 0.033 nan 8.250 nan 0.000 0.442 59 V N 0.764 120.665 119.914 -0.022 0.000 2.255 59 V HA -0.257 3.841 4.120 -0.036 0.000 0.247 59 V C 1.938 177.942 176.094 -0.150 0.000 1.051 59 V CA 1.879 64.118 62.300 -0.101 0.000 1.018 59 V CB -0.476 31.235 31.823 -0.186 0.000 0.641 59 V HN 0.200 nan 8.190 nan 0.000 0.445 60 F N 0.342 120.240 119.950 -0.087 0.000 2.367 60 F HA -0.061 4.450 4.527 -0.027 0.000 0.298 60 F C 2.266 178.056 175.800 -0.017 0.000 1.094 60 F CA 1.483 59.444 58.000 -0.064 0.000 1.409 60 F CB -0.523 38.414 39.000 -0.105 0.000 1.064 60 F HN 0.223 nan 8.300 nan 0.000 0.528 61 N N 0.942 119.716 118.700 0.125 0.000 2.043 61 N HA -0.211 4.507 4.740 -0.036 0.000 0.193 61 N C 1.837 177.385 175.510 0.063 0.000 1.037 61 N CA 1.305 54.402 53.050 0.079 0.000 0.851 61 N CB -0.392 38.126 38.487 0.051 0.000 1.027 61 N HN 0.172 nan 8.380 nan 0.000 0.422 62 L N 0.525 121.772 121.223 0.040 0.000 2.046 62 L HA -0.032 4.286 4.340 -0.036 0.000 0.208 62 L C 2.340 179.261 176.870 0.086 0.000 1.077 62 L CA 1.679 56.549 54.840 0.049 0.000 0.747 62 L CB -0.838 41.241 42.059 0.032 0.000 0.896 62 L HN 0.435 nan 8.230 nan 0.000 0.432 63 M N -1.756 117.879 119.600 0.057 0.000 2.108 63 M HA -0.273 4.185 4.480 -0.036 0.000 0.261 63 M C 1.997 178.433 176.300 0.227 0.000 1.066 63 M CA 1.868 57.258 55.300 0.151 0.000 1.107 63 M CB -0.033 32.566 32.600 -0.003 0.000 1.356 63 M HN 0.294 nan 8.290 nan 0.000 0.406 64 M N 0.032 119.725 119.600 0.155 0.000 2.229 64 M HA -0.133 4.326 4.480 -0.036 0.000 0.264 64 M C 1.855 178.208 176.300 0.088 0.000 1.063 64 M CA 1.398 56.773 55.300 0.124 0.000 1.114 64 M CB -1.439 31.218 32.600 0.095 0.000 1.387 64 M HN 0.250 nan 8.290 nan 0.000 0.420 65 E N 0.153 120.408 120.200 0.092 0.000 2.051 65 E HA -0.111 4.217 4.350 -0.036 0.000 0.192 65 E C 2.324 178.986 176.600 0.103 0.000 0.991 65 E CA 1.159 57.605 56.400 0.078 0.000 0.799 65 E CB -0.481 29.259 29.700 0.067 0.000 0.748 65 E HN 0.309 nan 8.360 nan 0.000 0.449 66 V N 1.764 121.774 119.914 0.160 0.000 2.295 66 V HA -0.257 3.841 4.120 -0.036 0.000 0.246 66 V C 2.496 178.751 176.094 0.268 0.000 1.049 66 V CA 1.813 64.253 62.300 0.233 0.000 1.024 66 V CB -0.939 31.075 31.823 0.318 0.000 0.648 66 V HN 0.246 nan 8.190 nan 0.000 0.447 67 A N -0.135 122.799 122.820 0.189 0.000 1.883 67 A HA -0.312 3.986 4.320 -0.036 0.000 0.217 67 A C 2.098 179.671 177.584 -0.017 0.000 1.186 67 A CA 2.279 54.222 52.037 -0.156 0.000 0.624 67 A CB -0.729 18.047 19.000 -0.374 0.000 0.822 67 A HN 0.532 nan 8.150 nan 0.000 0.444 68 D N -0.962 119.439 120.400 0.001 0.000 2.178 68 D HA -0.059 4.559 4.640 -0.036 0.000 0.202 68 D C 2.109 178.435 176.300 0.043 0.000 0.974 68 D CA 0.774 54.782 54.000 0.012 0.000 0.841 68 D CB -0.157 40.648 40.800 0.008 0.000 0.953 68 D HN 0.405 nan 8.370 nan 0.000 0.478 69 R N -0.083 120.454 120.500 0.062 0.000 2.275 69 R HA 0.240 4.558 4.340 -0.036 0.000 0.199 69 R C 0.790 177.128 176.300 0.063 0.000 0.989 69 R CA 0.098 56.233 56.100 0.059 0.000 1.016 69 R CB 0.188 30.525 30.300 0.062 0.000 0.918 69 R HN 0.024 nan 8.270 nan 0.000 0.473 70 A N 0.967 123.841 122.820 0.090 0.000 2.406 70 A HA 0.188 4.486 4.320 -0.036 0.000 0.243 70 A C -0.095 177.502 177.584 0.021 0.000 1.082 70 A CA 0.332 52.415 52.037 0.077 0.000 0.786 70 A CB 0.490 19.567 19.000 0.128 0.000 1.029 70 A HN 0.056 nan 8.150 nan 0.000 0.495 71 T N 1.708 116.257 114.554 -0.008 0.000 2.770 71 T HA 0.461 4.789 4.350 -0.036 0.000 0.283 71 T C -0.813 173.840 174.700 -0.078 0.000 0.988 71 T CA 0.023 62.103 62.100 -0.034 0.000 0.957 71 T CB 0.751 69.605 68.868 -0.024 0.000 0.930 71 T HN 0.690 nan 8.240 nan 0.000 0.443 72 D N 1.344 121.677 120.400 -0.111 0.000 2.686 72 D HA -0.183 4.435 4.640 -0.036 0.000 0.235 72 D C 0.774 176.922 176.300 -0.253 0.000 1.160 72 D CA 0.649 54.548 54.000 -0.169 0.000 0.645 72 D CB -1.670 39.063 40.800 -0.112 0.000 1.039 72 D HN 0.935 nan 8.370 nan 0.000 0.423 73 C N -2.837 116.235 119.300 -0.380 0.000 4.400 73 C HA -0.212 4.226 4.460 -0.036 0.000 0.275 73 C C 0.874 175.813 174.990 -0.085 0.000 1.391 73 C CA 0.309 59.075 59.018 -0.421 0.000 1.816 73 C CB -2.299 25.090 27.740 -0.584 0.000 1.404 73 C HN 0.463 nan 8.230 nan 0.000 0.754 74 V N 2.886 122.759 119.914 -0.068 0.000 2.333 74 V HA 0.403 4.501 4.120 -0.036 0.000 0.274 74 V C -1.246 174.861 176.094 0.021 0.000 1.028 74 V CA -0.909 61.368 62.300 -0.038 0.000 0.851 74 V CB 1.213 33.001 31.823 -0.059 0.000 1.000 74 V HN 0.200 nan 8.190 nan 0.000 0.456 75 P HA 0.265 nan 4.420 nan 0.000 0.277 75 P C -0.319 176.991 177.300 0.017 0.000 1.240 75 P CA -0.468 62.679 63.100 0.079 0.000 0.798 75 P CB 1.083 32.800 31.700 0.030 0.000 0.979 76 L N 1.531 122.774 121.223 0.034 0.000 2.490 76 L HA 0.043 4.361 4.340 -0.036 0.000 0.274 76 L C 2.058 178.921 176.870 -0.012 0.000 1.201 76 L CA -0.260 54.586 54.840 0.009 0.000 0.869 76 L CB 0.067 42.138 42.059 0.020 0.000 1.123 76 L HN 0.467 nan 8.230 nan 0.000 0.484 77 A N 2.566 125.372 122.820 -0.023 0.000 1.948 77 A HA -0.192 4.106 4.320 -0.036 0.000 0.220 77 A C 2.304 179.871 177.584 -0.029 0.000 1.177 77 A CA 2.242 54.258 52.037 -0.035 0.000 0.636 77 A CB -0.456 18.524 19.000 -0.033 0.000 0.815 77 A HN 0.836 nan 8.150 nan 0.000 0.449 78 S N -0.017 115.674 115.700 -0.015 0.000 2.382 78 S HA -0.137 4.311 4.470 -0.036 0.000 0.228 78 S C 1.573 176.170 174.600 -0.005 0.000 1.027 78 S CA 1.304 59.498 58.200 -0.010 0.000 0.991 78 S CB -0.368 62.830 63.200 -0.003 0.000 0.823 78 S HN 0.611 nan 8.310 nan 0.000 0.469 79 D N 1.683 122.085 120.400 0.004 0.000 2.117 79 D HA 0.053 4.671 4.640 -0.036 0.000 0.198 79 D C 2.204 178.502 176.300 -0.004 0.000 0.982 79 D CA 1.122 55.133 54.000 0.019 0.000 0.828 79 D CB -0.456 40.374 40.800 0.051 0.000 0.967 79 D HN 0.361 nan 8.370 nan 0.000 0.464 80 A N 1.096 123.893 122.820 -0.037 0.000 1.883 80 A HA -0.252 4.046 4.320 -0.036 0.000 0.217 80 A C 2.051 179.590 177.584 -0.076 0.000 1.186 80 A CA 1.853 53.837 52.037 -0.087 0.000 0.624 80 A CB -0.795 18.138 19.000 -0.112 0.000 0.822 80 A HN 0.163 nan 8.150 nan 0.000 0.444 81 N N -0.528 118.142 118.700 -0.050 0.000 2.104 81 N HA -0.106 4.612 4.740 -0.036 0.000 0.190 81 N C 1.733 177.230 175.510 -0.021 0.000 1.024 81 N CA 2.014 55.041 53.050 -0.038 0.000 0.853 81 N CB -0.548 37.922 38.487 -0.029 0.000 1.008 81 N HN 0.490 nan 8.380 nan 0.000 0.424 82 T N 0.897 115.446 114.554 -0.009 0.000 2.665 82 T HA -0.109 4.219 4.350 -0.036 0.000 0.268 82 T C 1.873 176.589 174.700 0.026 0.000 1.035 82 T CA 0.955 63.057 62.100 0.003 0.000 1.151 82 T CB -0.382 68.493 68.868 0.011 0.000 0.862 82 T HN 0.165 nan 8.240 nan 0.000 0.438 83 L N 0.601 121.854 121.223 0.050 0.000 2.141 83 L HA -0.052 4.266 4.340 -0.036 0.000 0.209 83 L C 2.617 179.601 176.870 0.191 0.000 1.094 83 L CA 0.697 55.637 54.840 0.166 0.000 0.763 83 L CB -0.599 41.509 42.059 0.082 0.000 0.908 83 L HN 0.161 nan 8.230 nan 0.000 0.437 84 V N -0.954 118.973 119.914 0.022 0.000 2.379 84 V HA -0.194 3.904 4.120 -0.036 0.000 0.245 84 V C 2.333 178.451 176.094 0.039 0.000 1.044 84 V CA 1.292 63.594 62.300 0.003 0.000 1.036 84 V CB -0.419 31.369 31.823 -0.058 0.000 0.664 84 V HN 0.446 nan 8.190 nan 0.000 0.453 85 Q N -0.868 118.942 119.800 0.017 0.000 2.389 85 Q HA 0.172 4.491 4.340 -0.036 0.000 0.204 85 Q C 0.996 176.990 176.000 -0.011 0.000 0.944 85 Q CA 0.181 55.985 55.803 0.002 0.000 0.908 85 Q CB -0.246 28.486 28.738 -0.009 0.000 1.002 85 Q HN 0.539 nan 8.270 nan 0.000 0.493 86 M N 1.275 120.857 119.600 -0.029 0.000 2.290 86 M HA -0.072 4.386 4.480 -0.036 0.000 0.356 86 M C 1.361 177.608 176.300 -0.089 0.000 1.448 86 M CA 0.506 55.734 55.300 -0.119 0.000 0.993 86 M CB 0.465 32.867 32.600 -0.330 0.000 1.934 86 M HN -0.050 nan 8.290 nan 0.000 0.461 87 K N 2.263 122.618 120.400 -0.075 0.000 2.103 87 K HA -0.228 4.070 4.320 -0.036 0.000 0.207 87 K C 1.550 178.130 176.600 -0.033 0.000 1.048 87 K CA 1.713 57.977 56.287 -0.038 0.000 0.930 87 K CB -0.020 32.461 32.500 -0.032 0.000 0.716 87 K HN 0.660 nan 8.250 nan 0.000 0.444 88 Q N -0.498 119.244 119.800 -0.096 0.000 2.364 88 Q HA -0.099 4.219 4.340 -0.036 0.000 0.209 88 Q C 0.646 176.688 176.000 0.070 0.000 0.977 88 Q CA 1.146 56.913 55.803 -0.059 0.000 0.885 88 Q CB -0.016 28.650 28.738 -0.121 0.000 0.941 88 Q HN 0.545 nan 8.270 nan 0.000 0.464 89 H N -1.266 117.808 119.070 0.008 0.000 2.542 89 H HA 0.163 4.684 4.556 -0.058 0.000 0.283 89 H C 1.580 176.922 175.328 0.024 0.000 1.059 89 H CA 0.144 56.207 56.048 0.025 0.000 1.162 89 H CB 0.619 30.439 29.762 0.097 0.000 1.539 89 H HN 0.277 nan 8.280 nan 0.000 0.543 90 S N -0.075 115.696 115.700 0.118 0.000 2.400 90 S HA -0.146 4.303 4.470 -0.036 0.000 0.232 90 S C 1.835 176.478 174.600 0.072 0.000 1.025 90 S CA 1.373 59.619 58.200 0.076 0.000 0.993 90 S CB -0.084 63.145 63.200 0.047 0.000 0.808 90 S HN 0.144 nan 8.310 nan 0.000 0.478 91 S N 1.014 116.763 115.700 0.081 0.000 2.556 91 S HA 0.442 4.890 4.470 -0.036 0.000 0.216 91 S C 0.410 175.060 174.600 0.084 0.000 0.970 91 S CA -0.391 57.865 58.200 0.093 0.000 0.912 91 S CB -0.236 63.047 63.200 0.138 0.000 0.790 91 S HN 0.405 nan 8.310 nan 0.000 0.504 92 L N 1.937 123.185 121.223 0.041 0.000 2.421 92 L HA 0.452 4.770 4.340 -0.036 0.000 0.263 92 L C 0.812 177.722 176.870 0.067 0.000 1.122 92 L CA -0.469 54.374 54.840 0.005 0.000 0.804 92 L CB 0.774 42.822 42.059 -0.018 0.000 1.150 92 L HN 0.135 nan 8.230 nan 0.000 0.457 93 T N -4.508 110.095 114.554 0.083 0.000 2.888 93 T HA 0.228 4.556 4.350 -0.036 0.000 0.288 93 T C 0.921 175.702 174.700 0.136 0.000 1.063 93 T CA -0.059 62.088 62.100 0.078 0.000 1.010 93 T CB 1.510 70.415 68.868 0.061 0.000 1.214 93 T HN 0.726 nan 8.240 nan 0.000 0.533 94 T N -1.992 112.599 114.554 0.061 0.000 2.929 94 T HA 0.027 4.355 4.350 -0.036 0.000 0.271 94 T C 2.245 177.024 174.700 0.130 0.000 1.085 94 T CA 1.340 63.477 62.100 0.062 0.000 1.125 94 T CB -1.197 67.652 68.868 -0.032 0.000 0.874 94 T HN 0.885 nan 8.240 nan 0.000 0.494 95 G N 1.854 110.708 108.800 0.091 0.000 2.442 95 G HA2 -0.244 3.694 3.960 -0.036 0.000 0.219 95 G HA3 -0.244 3.694 3.960 -0.036 0.000 0.219 95 G C 1.507 176.441 174.900 0.057 0.000 1.141 95 G CA 0.896 46.035 45.100 0.065 0.000 0.763 95 G HN 0.636 nan 8.290 nan 0.000 0.554 96 N N 0.070 118.813 118.700 0.071 0.000 2.166 96 N HA -0.068 4.650 4.740 -0.036 0.000 0.186 96 N C 1.819 177.251 175.510 -0.130 0.000 1.019 96 N CA 1.240 54.272 53.050 -0.031 0.000 0.856 96 N CB -0.307 38.074 38.487 -0.176 0.000 0.993 96 N HN 0.404 nan 8.380 nan 0.000 0.426 97 F N 0.770 120.676 119.950 -0.072 0.000 2.206 97 F HA -0.004 4.522 4.527 -0.002 0.000 0.298 97 F C 2.509 178.374 175.800 0.108 0.000 1.090 97 F CA 0.657 58.644 58.000 -0.022 0.000 1.323 97 F CB -0.051 38.942 39.000 -0.012 0.000 1.028 97 F HN -0.052 nan 8.300 nan 0.000 0.492 98 E N 1.066 121.402 120.200 0.227 0.000 2.077 98 E HA -0.165 4.163 4.350 -0.036 0.000 0.193 98 E C 2.008 178.692 176.600 0.141 0.000 0.989 98 E CA 1.219 57.729 56.400 0.182 0.000 0.800 98 E CB -0.211 29.550 29.700 0.101 0.000 0.746 98 E HN 0.305 nan 8.360 nan 0.000 0.452 99 K N 0.040 120.436 120.400 -0.007 0.000 2.032 99 K HA -0.183 4.115 4.320 -0.036 0.000 0.209 99 K C 2.197 178.871 176.600 0.123 0.000 1.048 99 K CA 1.287 57.465 56.287 -0.181 0.000 0.927 99 K CB -0.354 31.796 32.500 -0.583 0.000 0.712 99 K HN 0.072 nan 8.250 nan 0.000 0.441 100 L N 0.557 121.697 121.223 -0.139 0.000 2.012 100 L HA -0.165 4.153 4.340 -0.036 0.000 0.210 100 L C 1.930 178.672 176.870 -0.213 0.000 1.073 100 L CA 1.741 56.260 54.840 -0.536 0.000 0.748 100 L CB -0.486 40.980 42.059 -0.988 0.000 0.891 100 L HN 0.059 nan 8.230 nan 0.000 0.431 101 F N -1.619 118.340 119.950 0.016 0.000 2.186 101 F HA -0.141 4.360 4.527 -0.043 0.000 0.299 101 F C 2.335 178.238 175.800 0.172 0.000 1.090 101 F CA 1.323 59.393 58.000 0.117 0.000 1.307 101 F CB -0.637 38.438 39.000 0.124 0.000 1.019 101 F HN -0.119 nan 8.300 nan 0.000 0.489 102 V N 0.098 120.221 119.914 0.348 0.000 2.287 102 V HA -0.368 3.730 4.120 -0.036 0.000 0.248 102 V C 2.572 178.855 176.094 0.316 0.000 1.053 102 V CA 2.008 64.506 62.300 0.330 0.000 1.027 102 V CB -1.330 30.716 31.823 0.372 0.000 0.646 102 V HN 0.374 nan 8.190 nan 0.000 0.447 103 A N -0.603 122.441 122.820 0.372 0.000 1.930 103 A HA -0.176 4.122 4.320 -0.036 0.000 0.217 103 A C 2.243 179.955 177.584 0.214 0.000 1.175 103 A CA 2.016 54.240 52.037 0.312 0.000 0.627 103 A CB -0.537 18.729 19.000 0.443 0.000 0.815 103 A HN 0.516 nan 8.150 nan 0.000 0.443 104 L N -0.206 121.103 121.223 0.144 0.000 2.017 104 L HA -0.145 4.173 4.340 -0.036 0.000 0.208 104 L C 2.365 179.305 176.870 0.118 0.000 1.073 104 L CA 1.679 56.555 54.840 0.060 0.000 0.745 104 L CB -0.224 41.805 42.059 -0.050 0.000 0.894 104 L HN 0.198 nan 8.230 nan 0.000 0.432 105 V N 0.014 120.047 119.914 0.198 0.000 2.343 105 V HA -0.300 3.798 4.120 -0.036 0.000 0.247 105 V C 2.489 178.679 176.094 0.160 0.000 1.051 105 V CA 2.146 64.570 62.300 0.207 0.000 1.036 105 V CB -0.637 31.346 31.823 0.267 0.000 0.654 105 V HN 0.580 nan 8.190 nan 0.000 0.451 106 E N -0.567 119.733 120.200 0.167 0.000 2.077 106 E HA -0.292 4.036 4.350 -0.036 0.000 0.193 106 E C 2.197 178.865 176.600 0.113 0.000 0.989 106 E CA 1.786 58.265 56.400 0.130 0.000 0.800 106 E CB -0.296 29.481 29.700 0.127 0.000 0.746 106 E HN 0.714 nan 8.360 nan 0.000 0.452 107 Y N 0.802 121.111 120.300 0.014 0.000 2.128 107 Y HA -0.253 4.276 4.550 -0.035 0.000 0.284 107 Y C 2.188 178.065 175.900 -0.037 0.000 1.154 107 Y CA 2.195 60.284 58.100 -0.018 0.000 1.149 107 Y CB -0.181 38.248 38.460 -0.052 0.000 0.976 107 Y HN 0.037 nan 8.280 nan 0.000 0.505 108 M N -0.151 119.434 119.600 -0.025 0.000 2.117 108 M HA -0.234 4.224 4.480 -0.036 0.000 0.262 108 M C 2.246 178.572 176.300 0.043 0.000 1.065 108 M CA 1.852 57.074 55.300 -0.130 0.000 1.114 108 M CB -0.316 32.158 32.600 -0.210 0.000 1.361 108 M HN 0.214 nan 8.290 nan 0.000 0.408 109 R N 0.040 120.572 120.500 0.054 0.000 2.096 109 R HA -0.059 4.260 4.340 -0.036 0.000 0.235 109 R C 2.187 178.499 176.300 0.019 0.000 1.127 109 R CA 1.477 57.618 56.100 0.068 0.000 0.968 109 R CB -0.497 29.850 30.300 0.078 0.000 0.861 109 R HN 0.364 nan 8.270 nan 0.000 0.440 110 A N 1.352 124.149 122.820 -0.038 0.000 2.119 110 A HA -0.020 4.278 4.320 -0.036 0.000 0.216 110 A C 1.175 178.694 177.584 -0.108 0.000 1.152 110 A CA 0.400 52.397 52.037 -0.067 0.000 0.708 110 A CB -0.139 18.819 19.000 -0.072 0.000 0.805 110 A HN 0.368 nan 8.150 nan 0.000 0.460 111 S N -1.145 114.460 115.700 -0.157 0.000 2.603 111 S HA 0.417 4.865 4.470 -0.036 0.000 0.268 111 S C 1.156 175.748 174.600 -0.013 0.000 1.317 111 S CA -0.003 58.128 58.200 -0.115 0.000 1.012 111 S CB 1.281 64.433 63.200 -0.079 0.000 0.926 111 S HN 0.521 nan 8.310 nan 0.000 0.539 112 G N 0.155 108.949 108.800 -0.009 0.000 2.848 112 G HA2 0.079 4.017 3.960 -0.036 0.000 0.208 112 G HA3 0.079 4.017 3.960 -0.036 0.000 0.208 112 G C 0.517 175.410 174.900 -0.012 0.000 1.152 112 G CA -0.055 45.042 45.100 -0.005 0.000 0.789 112 G HN 0.636 nan 8.290 nan 0.000 0.531 113 Q N 0.067 119.859 119.800 -0.012 0.000 2.260 113 Q HA 0.281 4.599 4.340 -0.036 0.000 0.238 113 Q C -0.129 175.778 176.000 -0.155 0.000 0.948 113 Q CA -0.160 55.557 55.803 -0.143 0.000 0.895 113 Q CB 1.523 30.066 28.738 -0.324 0.000 1.218 113 Q HN 0.025 nan 8.270 nan 0.000 0.470 114 S N 2.000 117.559 115.700 -0.235 0.000 3.324 114 S HA 0.206 4.654 4.470 -0.036 0.000 0.229 114 S C -0.301 174.242 174.600 -0.095 0.000 1.417 114 S CA -0.251 57.883 58.200 -0.110 0.000 1.211 114 S CB -0.650 62.507 63.200 -0.071 0.000 1.157 114 S HN 0.284 nan 8.310 nan 0.000 0.491 115 F N 1.635 121.621 119.950 0.061 0.000 2.553 115 F HA 0.056 4.562 4.527 -0.035 0.000 0.356 115 F C 1.236 177.148 175.800 0.187 0.000 1.142 115 F CA -0.354 57.714 58.000 0.112 0.000 1.322 115 F CB 0.414 39.450 39.000 0.060 0.000 1.126 115 F HN 0.098 nan 8.300 nan 0.000 0.599 116 D N 1.710 122.416 120.400 0.511 0.000 2.619 116 D HA 0.074 4.693 4.640 -0.036 0.000 0.224 116 D C 0.949 177.567 176.300 0.530 0.000 1.133 116 D CA 0.224 54.473 54.000 0.416 0.000 1.017 116 D CB 0.176 41.183 40.800 0.346 0.000 1.077 116 D HN 0.423 nan 8.370 nan 0.000 0.503 117 S N 1.753 117.711 115.700 0.429 0.000 2.374 117 S HA -0.283 4.165 4.470 -0.036 0.000 0.227 117 S C 1.713 176.524 174.600 0.352 0.000 1.037 117 S CA 1.350 59.790 58.200 0.400 0.000 1.024 117 S CB -0.078 63.282 63.200 0.266 0.000 0.861 117 S HN 0.558 nan 8.310 nan 0.000 0.456 118 Q N 1.599 121.544 119.800 0.242 0.000 2.224 118 Q HA 0.005 4.323 4.340 -0.036 0.000 0.203 118 Q C 1.927 178.007 176.000 0.134 0.000 0.970 118 Q CA 1.697 57.600 55.803 0.167 0.000 0.865 118 Q CB -0.495 28.307 28.738 0.106 0.000 0.922 118 Q HN 0.362 nan 8.270 nan 0.000 0.445 119 S N -0.397 115.381 115.700 0.130 0.000 2.368 119 S HA -0.104 4.344 4.470 -0.036 0.000 0.224 119 S C 1.147 175.717 174.600 -0.051 0.000 1.029 119 S CA 1.167 59.333 58.200 -0.056 0.000 0.988 119 S CB -0.439 62.695 63.200 -0.109 0.000 0.838 119 S HN 0.598 nan 8.310 nan 0.000 0.462 120 W N 1.986 123.479 121.300 0.323 0.000 2.388 120 W HA -0.047 4.588 4.660 -0.040 0.000 0.294 120 W C 2.346 179.071 176.519 0.344 0.000 1.212 120 W CA 0.626 58.242 57.345 0.451 0.000 1.271 120 W CB -0.406 29.298 29.460 0.407 0.000 1.126 120 W HN 0.270 nan 8.180 nan 0.000 0.535 121 D N 0.319 120.963 120.400 0.407 0.000 2.117 121 D HA -0.192 4.426 4.640 -0.036 0.000 0.197 121 D C 2.116 178.473 176.300 0.094 0.000 0.987 121 D CA 1.278 55.425 54.000 0.246 0.000 0.829 121 D CB -0.109 40.807 40.800 0.193 0.000 0.961 121 D HN 0.106 nan 8.370 nan 0.000 0.460 122 R N -0.948 119.582 120.500 0.049 0.000 2.075 122 R HA -0.147 4.171 4.340 -0.036 0.000 0.232 122 R C 2.427 178.666 176.300 -0.102 0.000 1.126 122 R CA 1.047 57.119 56.100 -0.048 0.000 0.963 122 R CB -0.588 29.663 30.300 -0.082 0.000 0.858 122 R HN 0.143 nan 8.270 nan 0.000 0.435 123 F N 0.655 120.444 119.950 -0.268 0.000 2.095 123 F HA -0.062 4.448 4.527 -0.029 0.000 0.298 123 F C 1.961 177.511 175.800 -0.415 0.000 1.104 123 F CA 1.955 59.763 58.000 -0.321 0.000 1.232 123 F CB -0.930 37.906 39.000 -0.274 0.000 0.987 123 F HN 0.098 nan 8.300 nan 0.000 0.475 124 G N 0.037 108.450 108.800 -0.645 0.000 2.446 124 G HA2 -0.353 3.585 3.960 -0.036 0.000 0.217 124 G HA3 -0.353 3.585 3.960 -0.036 0.000 0.217 124 G C 1.773 176.260 174.900 -0.688 0.000 1.168 124 G CA 0.987 45.294 45.100 -1.321 0.000 0.771 124 G HN 0.428 nan 8.290 nan 0.000 0.551 125 K N 0.249 120.440 120.400 -0.349 0.000 2.026 125 K HA -0.129 4.169 4.320 -0.036 0.000 0.208 125 K C 2.356 178.803 176.600 -0.254 0.000 1.048 125 K CA 1.445 57.600 56.287 -0.220 0.000 0.929 125 K CB -0.155 32.272 32.500 -0.121 0.000 0.713 125 K HN 0.160 nan 8.250 nan 0.000 0.439 126 N N 1.131 119.658 118.700 -0.287 0.000 2.188 126 N HA -0.164 4.554 4.740 -0.036 0.000 0.184 126 N C 1.745 177.061 175.510 -0.323 0.000 1.018 126 N CA 0.794 53.688 53.050 -0.259 0.000 0.858 126 N CB -0.229 38.129 38.487 -0.215 0.000 0.989 126 N HN 0.225 nan 8.380 nan 0.000 0.426 127 L N 0.633 121.548 121.223 -0.513 0.000 2.056 127 L HA -0.110 4.208 4.340 -0.036 0.000 0.207 127 L C 1.880 178.526 176.870 -0.373 0.000 1.078 127 L CA 1.004 55.538 54.840 -0.511 0.000 0.749 127 L CB -0.205 41.386 42.059 -0.780 0.000 0.901 127 L HN -0.043 nan 8.230 nan 0.000 0.433 128 V N -0.543 119.166 119.914 -0.341 0.000 2.295 128 V HA -0.288 3.810 4.120 -0.036 0.000 0.246 128 V C 2.612 178.589 176.094 -0.196 0.000 1.049 128 V CA 1.990 64.149 62.300 -0.234 0.000 1.024 128 V CB -0.362 31.371 31.823 -0.149 0.000 0.648 128 V HN 0.448 nan 8.190 nan 0.000 0.447 129 S N 0.428 116.021 115.700 -0.179 0.000 2.359 129 S HA -0.232 4.216 4.470 -0.036 0.000 0.224 129 S C 2.199 176.714 174.600 -0.142 0.000 1.035 129 S CA 1.570 59.687 58.200 -0.138 0.000 1.018 129 S CB -0.586 62.539 63.200 -0.124 0.000 0.876 129 S HN 0.673 nan 8.310 nan 0.000 0.448 130 A N 1.175 123.894 122.820 -0.168 0.000 1.972 130 A HA 0.038 4.336 4.320 -0.036 0.000 0.219 130 A C 2.112 179.596 177.584 -0.166 0.000 1.169 130 A CA 1.012 52.957 52.037 -0.153 0.000 0.635 130 A CB -0.648 18.259 19.000 -0.156 0.000 0.810 130 A HN 0.453 nan 8.150 nan 0.000 0.446 131 L N -0.741 120.348 121.223 -0.223 0.000 2.056 131 L HA -0.140 4.178 4.340 -0.036 0.000 0.207 131 L C 2.850 179.610 176.870 -0.183 0.000 1.078 131 L CA 1.378 56.063 54.840 -0.258 0.000 0.749 131 L CB -0.481 41.323 42.059 -0.424 0.000 0.901 131 L HN 0.311 nan 8.230 nan 0.000 0.433 132 S N -0.473 115.136 115.700 -0.152 0.000 2.356 132 S HA -0.171 4.277 4.470 -0.036 0.000 0.223 132 S C 2.209 176.758 174.600 -0.084 0.000 1.032 132 S CA 1.625 59.762 58.200 -0.104 0.000 1.005 132 S CB -0.145 63.004 63.200 -0.087 0.000 0.867 132 S HN 0.366 nan 8.310 nan 0.000 0.449 133 S N 1.776 117.424 115.700 -0.086 0.000 2.368 133 S HA -0.027 4.421 4.470 -0.036 0.000 0.225 133 S C 2.038 176.599 174.600 -0.065 0.000 1.030 133 S CA 0.967 59.126 58.200 -0.069 0.000 0.999 133 S CB -0.417 62.742 63.200 -0.069 0.000 0.844 133 S HN 0.608 nan 8.310 nan 0.000 0.459 134 A N 0.261 123.034 122.820 -0.080 0.000 2.239 134 A HA 0.439 4.737 4.320 -0.036 0.000 0.209 134 A C 1.665 179.212 177.584 -0.062 0.000 1.171 134 A CA 1.028 53.023 52.037 -0.070 0.000 0.768 134 A CB -0.754 18.195 19.000 -0.084 0.000 0.790 134 A HN 0.890 nan 8.150 nan 0.000 0.478 135 G N -2.009 106.754 108.800 -0.063 0.000 2.192 135 G HA2 -0.214 3.724 3.960 -0.036 0.000 0.193 135 G HA3 -0.214 3.724 3.960 -0.036 0.000 0.193 135 G C 0.245 175.116 174.900 -0.049 0.000 0.999 135 G CA 0.071 45.143 45.100 -0.047 0.000 0.659 135 G HN 0.574 nan 8.290 nan 0.000 0.503 136 M N 1.914 121.470 119.600 -0.073 0.000 2.238 136 M HA 0.408 4.866 4.480 -0.036 0.000 0.350 136 M C 1.048 177.319 176.300 -0.049 0.000 1.321 136 M CA 0.049 55.306 55.300 -0.072 0.000 1.097 136 M CB 0.535 33.053 32.600 -0.138 0.000 1.713 136 M HN 0.273 nan 8.290 nan 0.000 0.455 137 K N 0.000 120.387 120.400 -0.022 0.000 2.780 137 K HA 0.000 4.298 4.320 -0.036 0.000 0.191 137 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 137 K CB 0.000 32.505 32.500 0.008 0.000 1.064 137 K HN 0.000 nan 8.250 nan 0.000 0.543