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 2bqf_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAAHLS cSALLQDNVA DAVAAAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.606 176.600 0.010 0.000 0.988 1 K CA 0.000 56.256 56.287 -0.051 0.000 0.838 1 K CB 0.000 32.402 32.500 -0.163 0.000 1.064 2 V N 5.179 125.084 119.914 -0.015 0.000 2.318 2 V HA 0.392 4.515 4.120 0.005 0.000 0.271 2 V C -0.223 175.902 176.094 0.053 0.000 1.030 2 V CA -0.544 61.799 62.300 0.071 0.000 0.844 2 V CB 0.093 31.946 31.823 0.050 0.000 1.015 2 V HN 0.549 nan 8.190 nan 0.000 0.460 3 F N 2.566 122.516 119.950 -0.001 0.000 2.450 3 F HA 0.256 4.785 4.527 0.004 0.000 0.339 3 F C 1.241 176.988 175.800 -0.089 0.000 1.146 3 F CA 0.041 58.001 58.000 -0.065 0.000 1.267 3 F CB 0.584 39.502 39.000 -0.137 0.000 1.178 3 F HN 0.454 nan 8.300 nan 0.000 0.585 4 E N 1.974 122.221 120.200 0.079 0.000 2.319 4 E HA 0.132 4.485 4.350 0.005 0.000 0.268 4 E C 1.027 177.556 176.600 -0.117 0.000 1.050 4 E CA -0.527 55.874 56.400 0.001 0.000 0.878 4 E CB 1.192 30.887 29.700 -0.008 0.000 1.066 4 E HN 0.579 nan 8.360 nan 0.000 0.406 5 R N 1.564 121.957 120.500 -0.178 0.000 2.115 5 R HA -0.216 4.127 4.340 0.005 0.000 0.239 5 R C 1.904 178.088 176.300 -0.194 0.000 1.133 5 R CA 2.362 58.274 56.100 -0.314 0.000 0.935 5 R CB -0.422 29.827 30.300 -0.085 0.000 0.853 5 R HN 0.637 nan 8.270 nan 0.000 0.433 6 c N 0.522 119.075 118.600 -0.079 0.000 2.435 6 c HA -0.026 4.547 4.570 0.005 0.000 0.279 6 c C 2.561 176.635 174.090 -0.027 0.000 1.321 6 c CA 0.696 57.001 56.329 -0.041 0.000 1.752 6 c CB -0.828 41.674 42.510 -0.015 0.000 1.959 6 c HN 0.664 nan 8.230 nan 0.000 0.500 7 E N 0.801 120.998 120.200 -0.004 0.000 2.058 7 E HA -0.261 4.091 4.350 0.005 0.000 0.194 7 E C 2.059 178.713 176.600 0.089 0.000 0.997 7 E CA 1.313 57.749 56.400 0.061 0.000 0.801 7 E CB -0.230 29.526 29.700 0.093 0.000 0.746 7 E HN 0.510 nan 8.360 nan 0.000 0.450 8 L N 0.995 122.226 121.223 0.013 0.000 2.046 8 L HA -0.092 4.250 4.340 0.005 0.000 0.208 8 L C 2.357 179.117 176.870 -0.185 0.000 1.077 8 L CA 2.200 56.898 54.840 -0.236 0.000 0.747 8 L CB -0.798 40.946 42.059 -0.525 0.000 0.896 8 L HN 0.203 nan 8.230 nan 0.000 0.432 9 A N -0.283 122.464 122.820 -0.122 0.000 1.892 9 A HA -0.260 4.062 4.320 0.005 0.000 0.218 9 A C 2.427 179.991 177.584 -0.033 0.000 1.188 9 A CA 2.077 54.082 52.037 -0.054 0.000 0.631 9 A CB -0.602 18.389 19.000 -0.015 0.000 0.822 9 A HN 0.526 nan 8.150 nan 0.000 0.447 10 R N -1.202 119.284 120.500 -0.022 0.000 2.092 10 R HA -0.076 4.267 4.340 0.005 0.000 0.231 10 R C 2.285 178.575 176.300 -0.017 0.000 1.119 10 R CA 1.706 57.801 56.100 -0.009 0.000 0.970 10 R CB -0.720 29.583 30.300 0.004 0.000 0.864 10 R HN 0.546 nan 8.270 nan 0.000 0.440 11 T N 1.720 116.260 114.554 -0.024 0.000 2.708 11 T HA -0.072 4.281 4.350 0.005 0.000 0.266 11 T C 1.886 176.539 174.700 -0.078 0.000 1.037 11 T CA 1.050 63.131 62.100 -0.031 0.000 1.146 11 T CB -0.124 68.735 68.868 -0.014 0.000 0.865 11 T HN 0.131 nan 8.240 nan 0.000 0.435 12 L N 0.567 121.721 121.223 -0.115 0.000 2.141 12 L HA -0.051 4.292 4.340 0.005 0.000 0.209 12 L C 2.639 179.445 176.870 -0.107 0.000 1.094 12 L CA 1.209 55.967 54.840 -0.138 0.000 0.763 12 L CB -0.459 41.517 42.059 -0.140 0.000 0.908 12 L HN 0.224 nan 8.230 nan 0.000 0.437 13 K N 0.672 121.038 120.400 -0.055 0.000 2.025 13 K HA -0.217 4.105 4.320 0.005 0.000 0.207 13 K C 2.334 178.916 176.600 -0.030 0.000 1.049 13 K CA 1.271 57.542 56.287 -0.026 0.000 0.933 13 K CB -0.032 32.468 32.500 -0.001 0.000 0.714 13 K HN 0.043 nan 8.250 nan 0.000 0.438 14 R N 0.440 120.921 120.500 -0.030 0.000 2.120 14 R HA -0.055 4.287 4.340 0.005 0.000 0.234 14 R C 1.601 177.877 176.300 -0.040 0.000 1.123 14 R CA 1.179 57.264 56.100 -0.025 0.000 0.975 14 R CB -0.099 30.191 30.300 -0.017 0.000 0.866 14 R HN 0.239 nan 8.270 nan 0.000 0.446 15 L N -0.105 121.077 121.223 -0.069 0.000 2.627 15 L HA 0.208 4.551 4.340 0.005 0.000 0.233 15 L C 0.897 177.694 176.870 -0.121 0.000 1.144 15 L CA 0.400 55.181 54.840 -0.099 0.000 0.892 15 L CB 0.271 42.252 42.059 -0.130 0.000 1.039 15 L HN 0.509 nan 8.230 nan 0.000 0.442 16 G N -0.243 108.509 108.800 -0.080 0.000 2.198 16 G HA2 -0.287 3.676 3.960 0.005 0.000 0.257 16 G HA3 -0.287 3.676 3.960 0.005 0.000 0.257 16 G C 0.791 175.655 174.900 -0.060 0.000 1.042 16 G CA 0.229 45.304 45.100 -0.042 0.000 0.791 16 G HN 0.166 nan 8.290 nan 0.000 0.502 17 M N -0.090 119.421 119.600 -0.148 0.000 2.476 17 M HA 0.127 4.610 4.480 0.005 0.000 0.262 17 M C 0.926 177.274 176.300 0.080 0.000 1.111 17 M CA 0.282 55.430 55.300 -0.253 0.000 1.127 17 M CB -0.471 31.749 32.600 -0.633 0.000 1.376 17 M HN 0.271 nan 8.290 nan 0.000 0.465 18 D N 1.152 121.610 120.400 0.097 0.000 2.349 18 D HA 0.307 4.950 4.640 0.005 0.000 0.266 18 D C 1.154 177.561 176.300 0.178 0.000 1.293 18 D CA 1.287 55.386 54.000 0.165 0.000 0.926 18 D CB 0.050 40.911 40.800 0.101 0.000 1.090 18 D HN 0.568 nan 8.370 nan 0.000 0.502 19 G N 3.574 112.508 108.800 0.223 0.000 2.157 19 G HA2 -0.328 3.635 3.960 0.005 0.000 0.248 19 G HA3 -0.328 3.635 3.960 0.005 0.000 0.248 19 G C 0.241 175.238 174.900 0.162 0.000 0.979 19 G CA 0.076 45.265 45.100 0.148 0.000 0.650 19 G HN 0.588 nan 8.290 nan 0.000 0.529 20 Y N 2.459 122.866 120.300 0.179 0.000 2.650 20 Y HA 0.359 4.912 4.550 0.005 0.000 0.331 20 Y C 1.555 177.538 175.900 0.138 0.000 1.165 20 Y CA 0.526 58.718 58.100 0.154 0.000 1.473 20 Y CB 0.298 38.858 38.460 0.168 0.000 1.224 20 Y HN 0.342 nan 8.280 nan 0.000 0.533 21 R N 4.161 124.420 120.500 -0.402 0.000 3.516 21 R HA -0.218 4.125 4.340 0.005 0.000 0.271 21 R C 0.988 177.215 176.300 -0.122 0.000 1.098 21 R CA 1.001 56.940 56.100 -0.268 0.000 0.732 21 R CB -2.058 28.101 30.300 -0.234 0.000 1.152 21 R HN 1.404 nan 8.270 nan 0.000 0.455 22 G N -0.457 108.296 108.800 -0.079 0.000 2.159 22 G HA2 -0.317 3.645 3.960 0.005 0.000 0.256 22 G HA3 -0.317 3.645 3.960 0.005 0.000 0.256 22 G C 0.242 175.100 174.900 -0.070 0.000 0.977 22 G CA 0.323 45.386 45.100 -0.060 0.000 0.652 22 G HN 0.409 nan 8.290 nan 0.000 0.531 23 I N 2.663 123.196 120.570 -0.062 0.000 2.297 23 I HA 0.383 4.556 4.170 0.005 0.000 0.291 23 I C 1.193 177.297 176.117 -0.022 0.000 1.033 23 I CA -0.252 60.932 61.300 -0.193 0.000 1.253 23 I CB 1.375 39.046 38.000 -0.547 0.000 1.396 23 I HN 0.320 nan 8.210 nan 0.000 0.476 24 S N 5.526 121.210 115.700 -0.026 0.000 2.584 24 S HA 0.069 4.542 4.470 0.005 0.000 0.270 24 S C 0.955 175.664 174.600 0.182 0.000 1.346 24 S CA -0.633 57.619 58.200 0.086 0.000 1.018 24 S CB 1.192 64.436 63.200 0.073 0.000 0.899 24 S HN 0.618 nan 8.310 nan 0.000 0.542 25 L N 2.219 123.584 121.223 0.236 0.000 2.083 25 L HA 0.059 4.402 4.340 0.005 0.000 0.209 25 L C 2.601 179.617 176.870 0.244 0.000 1.083 25 L CA 2.317 57.331 54.840 0.290 0.000 0.752 25 L CB -1.602 40.563 42.059 0.176 0.000 0.899 25 L HN 0.952 nan 8.230 nan 0.000 0.433 26 A N -0.525 122.407 122.820 0.187 0.000 1.978 26 A HA -0.236 4.087 4.320 0.005 0.000 0.220 26 A C 2.137 179.821 177.584 0.167 0.000 1.170 26 A CA 1.969 54.129 52.037 0.205 0.000 0.636 26 A CB -0.750 18.373 19.000 0.204 0.000 0.810 26 A HN 0.643 nan 8.150 nan 0.000 0.448 27 N N -1.303 117.464 118.700 0.111 0.000 2.216 27 N HA -0.139 4.604 4.740 0.005 0.000 0.183 27 N C 1.594 177.096 175.510 -0.015 0.000 1.017 27 N CA 1.256 54.344 53.050 0.062 0.000 0.861 27 N CB -0.350 38.112 38.487 -0.041 0.000 0.986 27 N HN 0.774 nan 8.380 nan 0.000 0.428 28 W N 1.112 122.399 121.300 -0.021 0.000 2.402 28 W HA 0.036 4.699 4.660 0.004 0.000 0.286 28 W C 2.343 178.880 176.519 0.030 0.000 1.221 28 W CA 0.143 57.451 57.345 -0.061 0.000 1.257 28 W CB -0.092 29.325 29.460 -0.072 0.000 1.120 28 W HN 0.000 nan 8.180 nan 0.000 0.551 29 M N -0.922 118.828 119.600 0.250 0.000 2.132 29 M HA -0.171 4.312 4.480 0.005 0.000 0.263 29 M C 2.206 178.475 176.300 -0.051 0.000 1.065 29 M CA 1.135 56.537 55.300 0.170 0.000 1.122 29 M CB -1.871 30.847 32.600 0.196 0.000 1.365 29 M HN 0.180 nan 8.290 nan 0.000 0.411 30 c N 0.680 119.082 118.600 -0.330 0.000 2.429 30 c HA -0.167 4.406 4.570 0.005 0.000 0.277 30 c C 2.819 176.855 174.090 -0.090 0.000 1.262 30 c CA 0.926 56.859 56.329 -0.660 0.000 1.733 30 c CB -1.247 40.998 42.510 -0.443 0.000 2.010 30 c HN 0.523 nan 8.230 nan 0.000 0.483 31 L N 2.116 123.374 121.223 0.058 0.000 1.989 31 L HA 0.030 4.373 4.340 0.005 0.000 0.211 31 L C 2.676 179.569 176.870 0.039 0.000 1.071 31 L CA 2.774 57.658 54.840 0.073 0.000 0.749 31 L CB -1.084 40.922 42.059 -0.089 0.000 0.890 31 L HN 0.350 nan 8.230 nan 0.000 0.431 32 A N -0.516 122.363 122.820 0.099 0.000 1.940 32 A HA -0.278 4.044 4.320 0.005 0.000 0.219 32 A C 2.327 179.781 177.584 -0.217 0.000 1.176 32 A CA 2.076 54.109 52.037 -0.007 0.000 0.631 32 A CB -0.689 18.340 19.000 0.048 0.000 0.814 32 A HN 0.510 nan 8.150 nan 0.000 0.446 33 K N -0.726 119.444 120.400 -0.384 0.000 2.009 33 K HA -0.184 4.138 4.320 0.005 0.000 0.210 33 K C 1.562 177.710 176.600 -0.755 0.000 1.049 33 K CA 2.068 57.796 56.287 -0.931 0.000 0.929 33 K CB -0.655 31.361 32.500 -0.807 0.000 0.714 33 K HN 0.641 nan 8.250 nan 0.000 0.440 34 W N 0.911 122.097 121.300 -0.190 0.000 2.584 34 W HA 0.070 4.732 4.660 0.002 0.000 0.264 34 W C 2.046 178.522 176.519 -0.072 0.000 1.264 34 W CA 0.117 57.398 57.345 -0.107 0.000 1.306 34 W CB 0.264 29.680 29.460 -0.073 0.000 1.110 34 W HN 0.113 nan 8.180 nan 0.000 0.606 35 E N -0.312 119.935 120.200 0.078 0.000 2.060 35 E HA -0.090 4.262 4.350 0.005 0.000 0.189 35 E C 1.964 178.576 176.600 0.020 0.000 0.974 35 E CA 1.764 58.209 56.400 0.075 0.000 0.808 35 E CB -0.382 29.350 29.700 0.054 0.000 0.768 35 E HN 0.296 nan 8.360 nan 0.000 0.453 36 S N -2.309 113.349 115.700 -0.071 0.000 2.817 36 S HA 0.321 4.793 4.470 0.005 0.000 0.262 36 S C 1.269 175.788 174.600 -0.135 0.000 1.051 36 S CA 0.471 58.628 58.200 -0.071 0.000 1.185 36 S CB 1.048 64.215 63.200 -0.054 0.000 1.152 36 S HN 0.239 nan 8.310 nan 0.000 0.653 37 G N 1.361 109.984 108.800 -0.296 0.000 2.198 37 G HA2 -0.290 3.673 3.960 0.005 0.000 0.257 37 G HA3 -0.290 3.673 3.960 0.005 0.000 0.257 37 G C 0.226 174.961 174.900 -0.275 0.000 1.042 37 G CA 0.041 44.892 45.100 -0.415 0.000 0.791 37 G HN 0.939 nan 8.290 nan 0.000 0.502 38 Y N -3.006 117.232 120.300 -0.104 0.000 4.032 38 Y HA -0.190 4.364 4.550 0.005 0.000 0.230 38 Y C 0.772 176.677 175.900 0.009 0.000 1.202 38 Y CA 0.436 58.487 58.100 -0.081 0.000 1.878 38 Y CB -2.214 36.233 38.460 -0.020 0.000 1.586 38 Y HN 0.672 nan 8.280 nan 0.000 0.673 39 N N 0.769 119.520 118.700 0.086 0.000 2.469 39 N HA 0.283 5.026 4.740 0.005 0.000 0.253 39 N C 1.000 176.545 175.510 0.059 0.000 0.970 39 N CA 0.332 53.432 53.050 0.083 0.000 0.940 39 N CB 1.189 39.700 38.487 0.040 0.000 1.128 39 N HN 0.241 nan 8.380 nan 0.000 0.503 40 T N 1.208 115.820 114.554 0.098 0.000 2.962 40 T HA -0.163 4.190 4.350 0.005 0.000 0.270 40 T C 1.260 176.006 174.700 0.076 0.000 1.088 40 T CA 1.009 63.156 62.100 0.077 0.000 1.127 40 T CB -0.104 68.838 68.868 0.123 0.000 0.883 40 T HN 0.685 nan 8.240 nan 0.000 0.493 41 R N 1.271 121.813 120.500 0.070 0.000 2.359 41 R HA 0.655 4.998 4.340 0.005 0.000 0.231 41 R C 0.754 177.097 176.300 0.072 0.000 0.913 41 R CA -0.023 56.123 56.100 0.076 0.000 1.075 41 R CB -0.218 30.117 30.300 0.059 0.000 1.087 41 R HN 0.296 nan 8.270 nan 0.000 0.515 42 A N 1.551 124.406 122.820 0.059 0.000 2.520 42 A HA 0.321 4.644 4.320 0.005 0.000 0.245 42 A C 0.186 177.798 177.584 0.046 0.000 1.072 42 A CA 0.438 52.501 52.037 0.044 0.000 0.761 42 A CB 0.083 19.102 19.000 0.031 0.000 1.004 42 A HN 0.530 nan 8.150 nan 0.000 0.499 43 T N 0.084 114.643 114.554 0.009 0.000 2.909 43 T HA 0.649 5.002 4.350 0.005 0.000 0.299 43 T C -0.920 173.746 174.700 -0.055 0.000 1.073 43 T CA -0.872 61.182 62.100 -0.077 0.000 0.999 43 T CB 1.542 70.334 68.868 -0.126 0.000 1.098 43 T HN 0.583 nan 8.240 nan 0.000 0.477 44 N N 0.808 119.458 118.700 -0.084 0.000 2.500 44 N HA 0.410 5.153 4.740 0.005 0.000 0.291 44 N C -2.023 173.496 175.510 0.015 0.000 1.092 44 N CA -0.622 52.424 53.050 -0.005 0.000 0.890 44 N CB 1.361 39.860 38.487 0.021 0.000 1.466 44 N HN 0.735 nan 8.380 nan 0.000 0.507 45 Y N 2.844 123.100 120.300 -0.072 0.000 2.304 45 Y HA 0.415 4.967 4.550 0.004 0.000 0.328 45 Y C -0.469 175.419 175.900 -0.020 0.000 1.123 45 Y CA -0.473 57.593 58.100 -0.056 0.000 1.218 45 Y CB 0.672 39.108 38.460 -0.040 0.000 1.207 45 Y HN 0.467 nan 8.280 nan 0.000 0.495 46 N N 5.940 124.267 118.700 -0.623 0.000 2.609 46 N HA 0.244 4.986 4.740 0.005 0.000 0.234 46 N C 0.540 175.580 175.510 -0.784 0.000 1.001 46 N CA 0.333 53.095 53.050 -0.479 0.000 0.926 46 N CB 1.619 39.956 38.487 -0.249 0.000 1.130 46 N HN 0.882 nan 8.380 nan 0.000 0.510 47 A N 2.215 124.680 122.820 -0.592 0.000 1.948 47 A HA -0.149 4.174 4.320 0.005 0.000 0.220 47 A C 2.098 179.563 177.584 -0.197 0.000 1.177 47 A CA 2.153 53.985 52.037 -0.341 0.000 0.636 47 A CB -0.751 18.224 19.000 -0.041 0.000 0.815 47 A HN 0.607 nan 8.150 nan 0.000 0.449 48 G N 0.245 108.949 108.800 -0.161 0.000 2.418 48 G HA2 -0.211 3.752 3.960 0.005 0.000 0.217 48 G HA3 -0.211 3.752 3.960 0.005 0.000 0.217 48 G C 1.023 175.871 174.900 -0.087 0.000 1.158 48 G CA 1.514 46.560 45.100 -0.091 0.000 0.771 48 G HN 0.732 nan 8.290 nan 0.000 0.545 49 D N -1.937 118.388 120.400 -0.125 0.000 2.469 49 D HA 0.083 4.726 4.640 0.005 0.000 0.213 49 D C 1.094 177.336 176.300 -0.097 0.000 1.135 49 D CA -0.518 53.428 54.000 -0.089 0.000 0.834 49 D CB -0.186 40.575 40.800 -0.064 0.000 1.009 49 D HN 0.301 nan 8.370 nan 0.000 0.507 50 R N -0.293 120.105 120.500 -0.170 0.000 3.776 50 R HA -0.138 4.205 4.340 0.005 0.000 0.312 50 R C -0.242 176.071 176.300 0.021 0.000 1.181 50 R CA 0.961 57.024 56.100 -0.061 0.000 0.836 50 R CB -2.912 27.435 30.300 0.079 0.000 1.324 50 R HN 0.487 nan 8.270 nan 0.000 0.501 51 S N -1.106 114.535 115.700 -0.098 0.000 2.681 51 S HA 0.752 5.225 4.470 0.005 0.000 0.299 51 S C 0.095 174.707 174.600 0.019 0.000 1.113 51 S CA -0.585 57.614 58.200 -0.001 0.000 1.013 51 S CB 2.734 65.910 63.200 -0.039 0.000 1.076 51 S HN 0.101 nan 8.310 nan 0.000 0.534 52 T N 1.631 116.243 114.554 0.097 0.000 2.893 52 T HA 0.487 4.840 4.350 0.005 0.000 0.293 52 T C -1.656 173.000 174.700 -0.074 0.000 1.027 52 T CA -0.728 61.356 62.100 -0.027 0.000 0.988 52 T CB 1.357 70.127 68.868 -0.164 0.000 1.043 52 T HN 0.626 nan 8.240 nan 0.000 0.461 53 D N 1.811 122.142 120.400 -0.117 0.000 2.232 53 D HA 0.367 5.009 4.640 0.005 0.000 0.242 53 D C -0.864 175.381 176.300 -0.092 0.000 1.093 53 D CA -0.011 54.015 54.000 0.043 0.000 0.845 53 D CB 1.109 41.981 40.800 0.120 0.000 1.124 53 D HN 0.429 nan 8.370 nan 0.000 0.467 54 Y N 0.404 120.811 120.300 0.179 0.000 2.393 54 Y HA 0.496 5.050 4.550 0.006 0.000 0.341 54 Y C 1.217 177.202 175.900 0.142 0.000 0.988 54 Y CA -0.313 57.874 58.100 0.146 0.000 1.078 54 Y CB 2.095 40.636 38.460 0.134 0.000 1.203 54 Y HN 0.638 nan 8.280 nan 0.000 0.453 55 G N 1.948 110.902 108.800 0.256 0.000 2.693 55 G HA2 -0.305 3.658 3.960 0.005 0.000 0.226 55 G HA3 -0.305 3.658 3.960 0.005 0.000 0.226 55 G C 0.648 175.577 174.900 0.049 0.000 1.354 55 G CA -0.021 45.167 45.100 0.147 0.000 0.873 55 G HN 0.858 nan 8.290 nan 0.000 0.562 56 I N -0.949 119.567 120.570 -0.089 0.000 2.335 56 I HA -0.022 4.151 4.170 0.005 0.000 0.251 56 I C 1.932 177.814 176.117 -0.392 0.000 1.129 56 I CA 1.770 62.888 61.300 -0.304 0.000 1.402 56 I CB -0.138 37.543 38.000 -0.532 0.000 1.069 56 I HN 0.372 nan 8.210 nan 0.000 0.424 57 F N 0.675 120.652 119.950 0.046 0.000 2.664 57 F HA 0.226 4.757 4.527 0.005 0.000 0.303 57 F C 0.645 176.563 175.800 0.196 0.000 1.092 57 F CA -0.492 57.517 58.000 0.015 0.000 1.305 57 F CB -0.204 38.811 39.000 0.025 0.000 1.054 57 F HN -0.013 nan 8.300 nan 0.000 0.565 58 Q N 1.135 121.135 119.800 0.334 0.000 2.447 58 Q HA -0.209 4.134 4.340 0.005 0.000 0.348 58 Q C -0.252 176.055 176.000 0.511 0.000 1.421 58 Q CA 0.607 56.626 55.803 0.360 0.000 0.978 58 Q CB -1.697 27.222 28.738 0.301 0.000 1.191 58 Q HN 0.465 nan 8.270 nan 0.000 0.371 59 I N 1.227 122.086 120.570 0.482 0.000 2.441 59 I HA 0.090 4.263 4.170 0.005 0.000 0.287 59 I C 1.236 177.630 176.117 0.462 0.000 1.049 59 I CA -0.091 61.487 61.300 0.465 0.000 1.381 59 I CB 0.694 38.934 38.000 0.400 0.000 1.409 59 I HN 0.185 nan 8.210 nan 0.000 0.523 60 N N 3.948 122.942 118.700 0.490 0.000 2.488 60 N HA 0.007 4.750 4.740 0.005 0.000 0.274 60 N C 1.037 176.755 175.510 0.347 0.000 1.111 60 N CA -0.089 53.209 53.050 0.414 0.000 0.974 60 N CB 1.304 40.023 38.487 0.387 0.000 1.089 60 N HN 0.706 nan 8.380 nan 0.000 0.465 61 S N 3.468 119.334 115.700 0.277 0.000 2.474 61 S HA -0.125 4.348 4.470 0.005 0.000 0.235 61 S C 1.694 176.267 174.600 -0.046 0.000 0.997 61 S CA 0.516 58.821 58.200 0.174 0.000 0.949 61 S CB -0.018 63.353 63.200 0.284 0.000 0.766 61 S HN 0.713 nan 8.310 nan 0.000 0.517 62 R N -0.328 120.044 120.500 -0.213 0.000 2.153 62 R HA 0.034 4.376 4.340 0.005 0.000 0.218 62 R C 1.053 176.868 176.300 -0.809 0.000 1.072 62 R CA 1.215 56.970 56.100 -0.576 0.000 0.990 62 R CB -0.060 29.700 30.300 -0.901 0.000 0.889 62 R HN 0.590 nan 8.270 nan 0.000 0.452 63 Y N -3.138 116.957 120.300 -0.343 0.000 2.638 63 Y HA 0.172 4.725 4.550 0.004 0.000 0.275 63 Y C 1.101 176.493 175.900 -0.847 0.000 1.122 63 Y CA -0.363 57.280 58.100 -0.761 0.000 1.266 63 Y CB -0.034 37.651 38.460 -1.292 0.000 1.317 63 Y HN 0.012 nan 8.280 nan 0.000 0.501 64 W N -0.232 121.138 121.300 0.117 0.000 2.808 64 W HA 0.332 4.994 4.660 0.004 0.000 0.266 64 W C 0.433 176.960 176.519 0.013 0.000 1.247 64 W CA -0.125 57.254 57.345 0.056 0.000 1.440 64 W CB 0.271 29.781 29.460 0.084 0.000 1.040 64 W HN -0.005 nan 8.180 nan 0.000 0.606 65 c N -0.379 118.327 118.600 0.177 0.000 3.080 65 c HA 0.706 5.279 4.570 0.005 0.000 0.307 65 c C -0.665 173.424 174.090 -0.002 0.000 1.311 65 c CA -1.315 55.058 56.329 0.072 0.000 1.533 65 c CB 1.052 43.596 42.510 0.057 0.000 1.970 65 c HN 0.178 nan 8.230 nan 0.000 0.467 66 N N 0.660 119.338 118.700 -0.037 0.000 2.408 66 N HA 0.515 5.258 4.740 0.005 0.000 0.280 66 N C -0.062 175.412 175.510 -0.061 0.000 1.002 66 N CA -0.130 52.894 53.050 -0.044 0.000 0.907 66 N CB 1.225 39.691 38.487 -0.036 0.000 1.161 66 N HN 0.863 nan 8.380 nan 0.000 0.488 67 D N 2.133 122.516 120.400 -0.028 0.000 2.500 67 D HA 0.211 4.854 4.640 0.005 0.000 0.217 67 D C 1.185 177.495 176.300 0.018 0.000 1.159 67 D CA 0.286 54.278 54.000 -0.014 0.000 0.828 67 D CB -0.257 40.576 40.800 0.056 0.000 1.039 67 D HN 0.721 nan 8.370 nan 0.000 0.512 68 G N 2.208 111.012 108.800 0.007 0.000 2.435 68 G HA2 -0.443 3.519 3.960 0.005 0.000 0.245 68 G HA3 -0.443 3.519 3.960 0.005 0.000 0.245 68 G C 1.017 175.927 174.900 0.017 0.000 1.073 68 G CA 0.771 45.875 45.100 0.008 0.000 0.638 68 G HN 0.618 nan 8.290 nan 0.000 0.521 69 K N 0.372 120.794 120.400 0.037 0.000 2.397 69 K HA 0.391 4.713 4.320 0.005 0.000 0.202 69 K C -0.007 176.625 176.600 0.055 0.000 1.022 69 K CA 0.486 56.799 56.287 0.043 0.000 1.141 69 K CB 0.376 32.905 32.500 0.048 0.000 0.857 69 K HN 0.230 nan 8.250 nan 0.000 0.514 70 T N 3.939 118.517 114.554 0.040 0.000 2.744 70 T HA 0.294 4.647 4.350 0.005 0.000 0.291 70 T C -2.537 172.150 174.700 -0.021 0.000 0.957 70 T CA -1.554 60.559 62.100 0.022 0.000 1.002 70 T CB 1.449 70.319 68.868 0.004 0.000 0.919 70 T HN 0.075 nan 8.240 nan 0.000 0.468 71 P HA 0.255 nan 4.420 nan 0.000 0.269 71 P C 0.900 178.156 177.300 -0.074 0.000 1.215 71 P CA 0.106 63.184 63.100 -0.036 0.000 0.780 71 P CB 0.272 31.958 31.700 -0.023 0.000 0.898 72 G N 0.932 109.690 108.800 -0.070 0.000 2.422 72 G HA2 -0.077 3.886 3.960 0.005 0.000 0.301 72 G HA3 -0.077 3.886 3.960 0.005 0.000 0.301 72 G C 0.390 175.198 174.900 -0.153 0.000 0.981 72 G CA 0.189 45.233 45.100 -0.093 0.000 0.994 72 G HN 0.805 nan 8.290 nan 0.000 0.514 73 A N -1.099 121.636 122.820 -0.142 0.000 2.293 73 A HA 0.893 5.216 4.320 0.005 0.000 0.302 73 A C 0.256 177.741 177.584 -0.165 0.000 1.119 73 A CA -0.017 51.907 52.037 -0.189 0.000 0.823 73 A CB 1.740 20.658 19.000 -0.137 0.000 1.097 73 A HN 1.214 nan 8.150 nan 0.000 0.491 74 V N 0.992 120.779 119.914 -0.212 0.000 3.102 74 V HA 0.463 4.586 4.120 0.005 0.000 0.312 74 V C -0.521 175.440 176.094 -0.221 0.000 1.135 74 V CA -0.905 61.284 62.300 -0.184 0.000 1.022 74 V CB 2.335 34.052 31.823 -0.176 0.000 1.056 74 V HN 0.862 nan 8.190 nan 0.000 0.436 75 N N 0.840 119.383 118.700 -0.262 0.000 2.918 75 N HA 0.496 5.239 4.740 0.005 0.000 0.270 75 N C 0.606 175.744 175.510 -0.619 0.000 1.536 75 N CA 0.308 53.150 53.050 -0.346 0.000 0.877 75 N CB 1.326 39.640 38.487 -0.288 0.000 1.190 75 N HN 0.803 nan 8.380 nan 0.000 0.492 76 A N 1.542 124.147 122.820 -0.359 0.000 1.858 76 A HA -0.043 4.280 4.320 0.005 0.000 0.216 76 A C 1.919 179.524 177.584 0.034 0.000 1.190 76 A CA 1.852 53.773 52.037 -0.193 0.000 0.617 76 A CB -0.604 18.255 19.000 -0.236 0.000 0.827 76 A HN 0.501 nan 8.150 nan 0.000 0.443 77 A N -1.977 120.971 122.820 0.212 0.000 2.209 77 A HA 0.179 4.502 4.320 0.005 0.000 0.212 77 A C 0.727 178.433 177.584 0.204 0.000 1.158 77 A CA 0.921 53.118 52.037 0.266 0.000 0.742 77 A CB -0.772 18.413 19.000 0.309 0.000 0.790 77 A HN 0.768 nan 8.150 nan 0.000 0.472 78 H N -2.285 116.851 119.070 0.109 0.000 2.677 78 H HA -0.120 4.439 4.556 0.005 0.000 0.321 78 H C -0.479 174.880 175.328 0.051 0.000 1.171 78 H CA 0.894 56.979 56.048 0.062 0.000 1.139 78 H CB -1.694 28.098 29.762 0.050 0.000 1.515 78 H HN 0.477 nan 8.280 nan 0.000 0.423 79 L N -0.432 120.852 121.223 0.101 0.000 2.376 79 L HA 0.495 4.838 4.340 0.005 0.000 0.258 79 L C 0.172 177.054 176.870 0.021 0.000 1.013 79 L CA -0.916 53.965 54.840 0.068 0.000 0.822 79 L CB 2.126 44.228 42.059 0.072 0.000 1.388 79 L HN 0.235 nan 8.230 nan 0.000 0.413 80 S N -0.334 115.365 115.700 -0.002 0.000 2.565 80 S HA 0.097 4.570 4.470 0.005 0.000 0.274 80 S C 1.038 175.576 174.600 -0.102 0.000 1.309 80 S CA -0.712 57.459 58.200 -0.047 0.000 1.043 80 S CB 1.041 64.218 63.200 -0.038 0.000 0.939 80 S HN 0.726 nan 8.310 nan 0.000 0.504 81 c N 3.512 121.980 118.600 -0.220 0.000 2.419 81 c HA -0.024 4.549 4.570 0.005 0.000 0.283 81 c C 3.026 176.885 174.090 -0.385 0.000 1.373 81 c CA 0.988 57.043 56.329 -0.456 0.000 1.781 81 c CB -1.872 39.982 42.510 -1.093 0.000 1.886 81 c HN 1.001 nan 8.230 nan 0.000 0.520 82 S N 1.107 116.671 115.700 -0.227 0.000 2.383 82 S HA -0.179 4.294 4.470 0.005 0.000 0.229 82 S C 2.048 176.622 174.600 -0.042 0.000 1.030 82 S CA 1.622 59.761 58.200 -0.102 0.000 1.002 82 S CB -0.279 62.888 63.200 -0.055 0.000 0.829 82 S HN 0.656 nan 8.310 nan 0.000 0.467 83 A N 0.900 123.698 122.820 -0.036 0.000 2.070 83 A HA 0.107 4.430 4.320 0.005 0.000 0.220 83 A C 1.859 179.458 177.584 0.025 0.000 1.159 83 A CA 1.105 53.143 52.037 0.002 0.000 0.656 83 A CB -0.553 18.452 19.000 0.008 0.000 0.800 83 A HN 0.614 nan 8.150 nan 0.000 0.453 84 L N -0.973 120.266 121.223 0.027 0.000 2.612 84 L HA 0.185 4.528 4.340 0.005 0.000 0.230 84 L C 0.965 177.899 176.870 0.106 0.000 1.140 84 L CA 0.037 54.926 54.840 0.082 0.000 0.896 84 L CB -0.091 42.044 42.059 0.126 0.000 1.065 84 L HN 0.302 nan 8.230 nan 0.000 0.447 85 L N -1.026 120.247 121.223 0.084 0.000 2.808 85 L HA 0.216 4.559 4.340 0.005 0.000 0.246 85 L C 0.658 177.570 176.870 0.069 0.000 1.153 85 L CA -0.124 54.776 54.840 0.099 0.000 0.956 85 L CB 0.279 42.408 42.059 0.117 0.000 1.270 85 L HN 0.284 nan 8.230 nan 0.000 0.528 86 Q N 0.139 119.974 119.800 0.058 0.000 2.382 86 Q HA 0.022 4.364 4.340 0.005 0.000 0.229 86 Q C 0.142 176.179 176.000 0.062 0.000 1.006 86 Q CA -0.388 55.444 55.803 0.048 0.000 0.916 86 Q CB 1.239 30.001 28.738 0.040 0.000 1.235 86 Q HN 0.024 nan 8.270 nan 0.000 0.512 87 D N 0.190 120.618 120.400 0.046 0.000 2.183 87 D HA -0.092 4.551 4.640 0.005 0.000 0.203 87 D C 0.173 176.533 176.300 0.100 0.000 0.969 87 D CA 0.872 54.901 54.000 0.048 0.000 0.842 87 D CB 0.071 40.862 40.800 -0.015 0.000 0.957 87 D HN 0.344 nan 8.370 nan 0.000 0.484 88 N N 0.931 119.676 118.700 0.074 0.000 2.411 88 N HA -0.004 4.739 4.740 0.005 0.000 0.259 88 N C 0.933 176.492 175.510 0.082 0.000 1.103 88 N CA -0.018 53.082 53.050 0.084 0.000 0.954 88 N CB 1.462 39.975 38.487 0.045 0.000 1.085 88 N HN -0.131 nan 8.380 nan 0.000 0.485 89 V N 2.371 122.341 119.914 0.093 0.000 3.630 89 V HA 0.150 4.273 4.120 0.005 0.000 0.273 89 V C 1.931 178.030 176.094 0.008 0.000 1.248 89 V CA 0.853 63.168 62.300 0.026 0.000 1.170 89 V CB -0.921 30.854 31.823 -0.080 0.000 0.899 89 V HN 0.588 nan 8.190 nan 0.000 0.457 90 A N 1.209 124.035 122.820 0.009 0.000 1.892 90 A HA -0.240 4.083 4.320 0.005 0.000 0.218 90 A C 1.966 179.545 177.584 -0.010 0.000 1.188 90 A CA 2.362 54.392 52.037 -0.012 0.000 0.631 90 A CB -0.718 18.278 19.000 -0.007 0.000 0.822 90 A HN 0.575 nan 8.150 nan 0.000 0.447 91 D N -0.125 120.283 120.400 0.013 0.000 2.144 91 D HA -0.021 4.622 4.640 0.005 0.000 0.200 91 D C 2.208 178.532 176.300 0.041 0.000 0.978 91 D CA 1.424 55.437 54.000 0.023 0.000 0.833 91 D CB -0.448 40.371 40.800 0.032 0.000 0.961 91 D HN 0.450 nan 8.370 nan 0.000 0.470 92 A N 0.712 123.574 122.820 0.070 0.000 1.933 92 A HA -0.107 4.216 4.320 0.005 0.000 0.218 92 A C 2.516 180.193 177.584 0.154 0.000 1.175 92 A CA 0.922 53.051 52.037 0.154 0.000 0.628 92 A CB -0.590 18.506 19.000 0.162 0.000 0.814 92 A HN 0.135 nan 8.150 nan 0.000 0.444 93 V N -0.335 119.607 119.914 0.047 0.000 2.358 93 V HA -0.195 3.928 4.120 0.005 0.000 0.246 93 V C 3.032 178.980 176.094 -0.244 0.000 1.047 93 V CA 1.792 64.007 62.300 -0.141 0.000 1.035 93 V CB -1.004 30.713 31.823 -0.177 0.000 0.658 93 V HN 0.601 nan 8.190 nan 0.000 0.452 94 A N -0.144 122.592 122.820 -0.141 0.000 1.933 94 A HA -0.082 4.240 4.320 0.005 0.000 0.218 94 A C 2.380 179.904 177.584 -0.100 0.000 1.175 94 A CA 1.985 53.943 52.037 -0.133 0.000 0.628 94 A CB -0.625 18.340 19.000 -0.058 0.000 0.814 94 A HN 0.553 nan 8.150 nan 0.000 0.444 95 A N -0.158 122.636 122.820 -0.043 0.000 1.897 95 A HA 0.240 4.563 4.320 0.005 0.000 0.215 95 A C 2.501 180.017 177.584 -0.113 0.000 1.181 95 A CA 1.820 53.852 52.037 -0.008 0.000 0.620 95 A CB -1.004 18.045 19.000 0.082 0.000 0.821 95 A HN 1.016 nan 8.150 nan 0.000 0.443 96 A N -0.038 122.697 122.820 -0.141 0.000 1.940 96 A HA -0.184 4.139 4.320 0.005 0.000 0.219 96 A C 2.102 179.586 177.584 -0.165 0.000 1.176 96 A CA 1.906 53.837 52.037 -0.177 0.000 0.631 96 A CB -0.441 18.168 19.000 -0.652 0.000 0.814 96 A HN 0.546 nan 8.150 nan 0.000 0.446 97 K N -0.986 119.217 120.400 -0.329 0.000 2.057 97 K HA -0.175 4.148 4.320 0.005 0.000 0.207 97 K C 2.337 178.921 176.600 -0.026 0.000 1.049 97 K CA 1.489 57.583 56.287 -0.322 0.000 0.931 97 K CB -0.147 31.915 32.500 -0.730 0.000 0.714 97 K HN 0.328 nan 8.250 nan 0.000 0.440 98 R N 1.423 121.873 120.500 -0.083 0.000 2.081 98 R HA -0.108 4.235 4.340 0.005 0.000 0.235 98 R C 1.864 178.030 176.300 -0.223 0.000 1.131 98 R CA 1.450 57.533 56.100 -0.028 0.000 0.960 98 R CB -0.882 29.454 30.300 0.060 0.000 0.856 98 R HN -0.016 nan 8.270 nan 0.000 0.436 99 V N 0.768 120.307 119.914 -0.625 0.000 2.287 99 V HA -0.240 3.882 4.120 0.005 0.000 0.248 99 V C 2.252 178.083 176.094 -0.438 0.000 1.053 99 V CA 1.918 63.541 62.300 -1.130 0.000 1.027 99 V CB -0.732 30.330 31.823 -1.267 0.000 0.646 99 V HN 0.459 nan 8.190 nan 0.000 0.447 100 V N -1.715 118.123 119.914 -0.126 0.000 3.510 100 V HA 0.020 4.143 4.120 0.005 0.000 0.270 100 V C 2.102 178.220 176.094 0.039 0.000 1.201 100 V CA 1.149 63.453 62.300 0.006 0.000 1.166 100 V CB -1.013 30.904 31.823 0.158 0.000 0.825 100 V HN 0.406 nan 8.190 nan 0.000 0.484 101 R N 0.291 120.828 120.500 0.062 0.000 2.276 101 R HA 0.094 4.437 4.340 0.005 0.000 0.203 101 R C 0.166 176.494 176.300 0.046 0.000 1.017 101 R CA 0.402 56.544 56.100 0.070 0.000 1.010 101 R CB -0.061 30.305 30.300 0.111 0.000 0.900 101 R HN 0.529 nan 8.270 nan 0.000 0.469 102 D N 0.211 120.638 120.400 0.044 0.000 2.313 102 D HA 0.047 4.690 4.640 0.005 0.000 0.247 102 D C -1.301 174.999 176.300 -0.001 0.000 1.094 102 D CA -1.977 52.051 54.000 0.048 0.000 0.925 102 D CB 0.877 41.734 40.800 0.096 0.000 1.188 102 D HN -0.125 nan 8.370 nan 0.000 0.430 103 P HA -0.222 nan 4.420 nan 0.000 0.217 103 P C 1.002 178.280 177.300 -0.037 0.000 1.148 103 P CA 1.299 64.387 63.100 -0.022 0.000 0.834 103 P CB 0.422 32.113 31.700 -0.016 0.000 0.783 104 Q N -0.636 119.138 119.800 -0.042 0.000 2.170 104 Q HA 0.006 4.349 4.340 0.005 0.000 0.203 104 Q C 1.451 177.398 176.000 -0.087 0.000 0.976 104 Q CA 1.070 56.840 55.803 -0.055 0.000 0.858 104 Q CB -0.467 28.233 28.738 -0.063 0.000 0.907 104 Q HN 0.300 nan 8.270 nan 0.000 0.433 105 G N 0.771 109.508 108.800 -0.105 0.000 2.547 105 G HA2 -0.366 3.597 3.960 0.005 0.000 0.271 105 G HA3 -0.366 3.597 3.960 0.005 0.000 0.271 105 G C 0.435 175.217 174.900 -0.197 0.000 1.209 105 G CA 0.076 45.086 45.100 -0.149 0.000 0.959 105 G HN 0.367 nan 8.290 nan 0.000 0.563 106 I N 1.520 121.870 120.570 -0.367 0.000 2.700 106 I HA -0.003 4.170 4.170 0.005 0.000 0.261 106 I C 2.579 178.530 176.117 -0.277 0.000 1.219 106 I CA 1.907 62.898 61.300 -0.515 0.000 1.463 106 I CB -0.209 37.015 38.000 -1.293 0.000 1.092 106 I HN 0.488 nan 8.210 nan 0.000 0.452 107 R N 0.243 120.637 120.500 -0.176 0.000 2.328 107 R HA 0.008 4.351 4.340 0.005 0.000 0.207 107 R C 2.238 178.600 176.300 0.104 0.000 1.056 107 R CA 0.746 56.916 56.100 0.117 0.000 1.016 107 R CB -0.410 29.956 30.300 0.110 0.000 0.872 107 R HN 0.458 nan 8.270 nan 0.000 0.471 108 A N 0.716 123.517 122.820 -0.031 0.000 1.978 108 A HA -0.135 4.188 4.320 0.005 0.000 0.220 108 A C 0.381 177.886 177.584 -0.133 0.000 1.170 108 A CA 0.681 52.604 52.037 -0.191 0.000 0.636 108 A CB -0.180 18.513 19.000 -0.511 0.000 0.810 108 A HN 0.295 nan 8.150 nan 0.000 0.448 109 W N 0.127 121.463 121.300 0.060 0.000 2.332 109 W HA 0.379 5.042 4.660 0.004 0.000 0.306 109 W C 0.666 177.279 176.519 0.157 0.000 1.149 109 W CA -0.786 56.631 57.345 0.119 0.000 1.271 109 W CB 1.083 30.627 29.460 0.140 0.000 1.243 109 W HN -0.011 nan 8.180 nan 0.000 0.459 110 V N 3.768 123.860 119.914 0.296 0.000 2.490 110 V HA -0.326 3.797 4.120 0.005 0.000 0.250 110 V C 2.328 178.528 176.094 0.176 0.000 1.061 110 V CA 2.449 64.867 62.300 0.197 0.000 1.064 110 V CB -1.035 30.860 31.823 0.119 0.000 0.670 110 V HN 0.726 nan 8.190 nan 0.000 0.461 111 A N -0.841 122.109 122.820 0.217 0.000 1.978 111 A HA -0.293 4.030 4.320 0.005 0.000 0.220 111 A C 1.931 179.565 177.584 0.083 0.000 1.170 111 A CA 1.963 54.078 52.037 0.130 0.000 0.636 111 A CB -0.864 18.248 19.000 0.187 0.000 0.810 111 A HN 0.763 nan 8.150 nan 0.000 0.448 112 W N 0.570 121.907 121.300 0.061 0.000 2.381 112 W HA -0.144 4.519 4.660 0.005 0.000 0.301 112 W C 2.233 178.733 176.519 -0.031 0.000 1.205 112 W CA 1.812 59.157 57.345 0.001 0.000 1.285 112 W CB -0.139 29.334 29.460 0.023 0.000 1.133 112 W HN 0.252 nan 8.180 nan 0.000 0.521 113 R N 0.192 120.640 120.500 -0.086 0.000 2.081 113 R HA -0.162 4.181 4.340 0.005 0.000 0.235 113 R C 2.008 178.123 176.300 -0.310 0.000 1.131 113 R CA 1.957 57.911 56.100 -0.244 0.000 0.960 113 R CB -0.659 29.641 30.300 -0.000 0.000 0.856 113 R HN 0.162 nan 8.270 nan 0.000 0.436 114 N N 0.175 118.740 118.700 -0.226 0.000 2.171 114 N HA -0.102 4.641 4.740 0.005 0.000 0.184 114 N C 1.225 176.521 175.510 -0.357 0.000 1.021 114 N CA 1.193 54.097 53.050 -0.243 0.000 0.854 114 N CB 0.028 38.403 38.487 -0.187 0.000 0.994 114 N HN 0.256 nan 8.380 nan 0.000 0.426 115 R N -0.966 119.257 120.500 -0.462 0.000 2.404 115 R HA 0.364 4.706 4.340 0.005 0.000 0.237 115 R C 0.909 176.928 176.300 -0.468 0.000 0.907 115 R CA 0.129 55.865 56.100 -0.607 0.000 1.063 115 R CB -0.160 29.414 30.300 -1.210 0.000 1.134 115 R HN 0.222 nan 8.270 nan 0.000 0.529 116 c N 0.269 118.528 118.600 -0.568 0.000 2.544 116 c HA 0.158 4.731 4.570 0.005 0.000 0.475 116 c C 1.194 174.879 174.090 -0.675 0.000 1.360 116 c CA -0.300 55.702 56.329 -0.545 0.000 2.555 116 c CB -0.012 42.129 42.510 -0.615 0.000 3.012 116 c HN 0.453 nan 8.230 nan 0.000 0.552 117 Q N 2.190 121.244 119.800 -1.243 0.000 2.283 117 Q HA -0.019 4.324 4.340 0.005 0.000 0.301 117 Q C 0.037 175.796 176.000 -0.400 0.000 1.063 117 Q CA 1.104 56.306 55.803 -1.001 0.000 0.952 117 Q CB -0.192 27.836 28.738 -1.184 0.000 1.166 117 Q HN 0.677 nan 8.270 nan 0.000 0.381 118 N N 1.468 120.052 118.700 -0.193 0.000 2.741 118 N HA -0.236 4.507 4.740 0.005 0.000 0.251 118 N C -1.011 174.450 175.510 -0.081 0.000 1.112 118 N CA 0.767 53.759 53.050 -0.097 0.000 0.750 118 N CB -0.462 37.969 38.487 -0.092 0.000 1.119 118 N HN 0.587 nan 8.380 nan 0.000 0.561 119 R N 0.229 120.681 120.500 -0.080 0.000 2.902 119 R HA 0.318 4.661 4.340 0.005 0.000 0.258 119 R C -0.716 175.599 176.300 0.025 0.000 1.071 119 R CA -0.860 55.219 56.100 -0.034 0.000 1.024 119 R CB 0.769 31.043 30.300 -0.042 0.000 1.184 119 R HN -0.040 nan 8.270 nan 0.000 0.492 120 D N 1.655 122.080 120.400 0.041 0.000 2.352 120 D HA 0.077 4.720 4.640 0.005 0.000 0.245 120 D C 0.639 177.006 176.300 0.113 0.000 1.224 120 D CA -0.237 53.799 54.000 0.060 0.000 0.879 120 D CB 1.108 41.927 40.800 0.033 0.000 1.057 120 D HN 0.370 nan 8.370 nan 0.000 0.491 121 V N 2.030 122.048 119.914 0.172 0.000 3.444 121 V HA 0.249 4.371 4.120 0.005 0.000 0.308 121 V C 1.840 178.107 176.094 0.289 0.000 1.371 121 V CA -0.199 62.306 62.300 0.341 0.000 1.141 121 V CB -0.332 31.717 31.823 0.376 0.000 1.037 121 V HN 0.330 nan 8.190 nan 0.000 0.433 122 R N 1.814 122.397 120.500 0.138 0.000 2.127 122 R HA -0.200 4.143 4.340 0.005 0.000 0.238 122 R C 2.369 178.701 176.300 0.053 0.000 1.134 122 R CA 1.979 58.139 56.100 0.099 0.000 0.975 122 R CB -0.319 30.015 30.300 0.057 0.000 0.865 122 R HN 0.890 nan 8.270 nan 0.000 0.447 123 Q N -0.266 119.506 119.800 -0.047 0.000 2.308 123 Q HA -0.204 4.139 4.340 0.005 0.000 0.209 123 Q C 0.958 176.840 176.000 -0.196 0.000 0.985 123 Q CA 1.628 57.334 55.803 -0.163 0.000 0.881 123 Q CB -0.359 28.210 28.738 -0.282 0.000 0.917 123 Q HN 0.430 nan 8.270 nan 0.000 0.443 124 Y N 0.720 121.075 120.300 0.091 0.000 2.457 124 Y HA -0.013 4.540 4.550 0.004 0.000 0.292 124 Y C 2.081 178.024 175.900 0.073 0.000 1.125 124 Y CA 0.965 59.128 58.100 0.105 0.000 1.254 124 Y CB 0.542 39.089 38.460 0.145 0.000 1.012 124 Y HN 0.238 nan 8.280 nan 0.000 0.555 125 V N -3.851 116.168 119.914 0.174 0.000 3.432 125 V HA 0.256 4.379 4.120 0.005 0.000 0.298 125 V C 0.158 176.289 176.094 0.063 0.000 1.464 125 V CA -0.429 61.938 62.300 0.110 0.000 1.046 125 V CB -0.145 31.748 31.823 0.116 0.000 0.887 125 V HN -0.119 nan 8.190 nan 0.000 0.441 126 Q N 1.889 121.717 119.800 0.045 0.000 2.311 126 Q HA 0.534 4.877 4.340 0.005 0.000 0.272 126 Q C 1.340 177.350 176.000 0.017 0.000 1.012 126 Q CA 1.682 57.499 55.803 0.025 0.000 0.891 126 Q CB 0.652 29.396 28.738 0.010 0.000 1.201 126 Q HN 0.934 nan 8.270 nan 0.000 0.391 127 G N 1.596 110.406 108.800 0.016 0.000 2.176 127 G HA2 -0.312 3.651 3.960 0.005 0.000 0.253 127 G HA3 -0.312 3.651 3.960 0.005 0.000 0.253 127 G C 0.802 175.709 174.900 0.011 0.000 0.979 127 G CA 0.246 45.352 45.100 0.011 0.000 0.641 127 G HN 0.691 nan 8.290 nan 0.000 0.530 128 c N 0.787 119.397 118.600 0.015 0.000 2.618 128 c HA 0.536 5.109 4.570 0.005 0.000 0.264 128 c C 2.322 176.420 174.090 0.012 0.000 1.334 128 c CA 0.630 56.967 56.329 0.012 0.000 1.731 128 c CB -0.943 41.575 42.510 0.013 0.000 1.852 128 c HN 2.093 nan 8.230 nan 0.000 0.566 129 G N 1.255 110.064 108.800 0.015 0.000 2.176 129 G HA2 -0.157 3.806 3.960 0.005 0.000 0.252 129 G HA3 -0.157 3.806 3.960 0.005 0.000 0.252 129 G C 0.036 174.946 174.900 0.017 0.000 1.024 129 G CA 0.602 45.711 45.100 0.015 0.000 0.755 129 G HN 0.935 nan 8.290 nan 0.000 0.507 130 V N 0.000 119.928 119.914 0.024 0.000 2.409 130 V HA 0.000 4.123 4.120 0.005 0.000 0.244 130 V CA 0.000 62.317 62.300 0.028 0.000 1.235 130 V CB 0.000 31.842 31.823 0.032 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556