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 1rem_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV 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 0.000 176.605 176.600 0.009 0.000 0.988 1 K CA 0.000 56.256 56.287 -0.052 0.000 0.838 1 K CB 0.000 32.382 32.500 -0.196 0.000 1.064 2 V N 2.472 122.378 119.914 -0.014 0.000 2.347 2 V HA 0.421 4.540 4.120 -0.001 0.000 0.280 2 V C -0.631 175.501 176.094 0.063 0.000 1.021 2 V CA -0.599 61.757 62.300 0.093 0.000 0.847 2 V CB 0.296 32.163 31.823 0.072 0.000 0.990 2 V HN 0.570 nan 8.190 nan 0.000 0.444 3 F N 2.616 122.591 119.950 0.042 0.000 2.418 3 F HA 0.332 4.857 4.527 -0.002 0.000 0.341 3 F C 1.131 176.916 175.800 -0.025 0.000 1.120 3 F CA -0.132 57.854 58.000 -0.023 0.000 1.232 3 F CB 0.563 39.501 39.000 -0.104 0.000 1.175 3 F HN 0.422 nan 8.300 nan 0.000 0.569 4 E N 1.824 122.081 120.200 0.094 0.000 2.374 4 E HA 0.074 4.423 4.350 -0.001 0.000 0.260 4 E C 1.286 177.850 176.600 -0.060 0.000 1.101 4 E CA -0.206 56.220 56.400 0.042 0.000 0.907 4 E CB 0.511 30.218 29.700 0.011 0.000 1.014 4 E HN 0.561 nan 8.360 nan 0.000 0.427 5 R N 1.418 121.867 120.500 -0.086 0.000 2.080 5 R HA -0.161 4.179 4.340 -0.001 0.000 0.236 5 R C 1.748 177.939 176.300 -0.182 0.000 1.137 5 R CA 2.054 58.008 56.100 -0.244 0.000 0.943 5 R CB -0.323 29.970 30.300 -0.011 0.000 0.846 5 R HN 0.539 nan 8.270 nan 0.000 0.431 6 c N 0.461 119.020 118.600 -0.068 0.000 2.468 6 c HA 0.035 4.604 4.570 -0.001 0.000 0.277 6 c C 2.415 176.490 174.090 -0.025 0.000 1.400 6 c CA 0.271 56.577 56.329 -0.038 0.000 1.770 6 c CB -0.615 41.888 42.510 -0.011 0.000 1.905 6 c HN 0.635 nan 8.230 nan 0.000 0.519 7 E N 0.802 121.000 120.200 -0.004 0.000 2.072 7 E HA -0.218 4.131 4.350 -0.001 0.000 0.191 7 E C 2.057 178.713 176.600 0.093 0.000 0.985 7 E CA 1.029 57.468 56.400 0.065 0.000 0.801 7 E CB -0.129 29.632 29.700 0.101 0.000 0.750 7 E HN 0.494 nan 8.360 nan 0.000 0.452 8 L N 0.919 122.141 121.223 -0.001 0.000 2.056 8 L HA -0.036 4.304 4.340 -0.001 0.000 0.207 8 L C 2.306 179.067 176.870 -0.183 0.000 1.078 8 L CA 2.078 56.781 54.840 -0.229 0.000 0.749 8 L CB -0.749 40.997 42.059 -0.522 0.000 0.901 8 L HN 0.173 nan 8.230 nan 0.000 0.433 9 A N -0.223 122.518 122.820 -0.132 0.000 1.908 9 A HA -0.251 4.068 4.320 -0.001 0.000 0.218 9 A C 2.406 179.969 177.584 -0.035 0.000 1.181 9 A CA 2.039 54.040 52.037 -0.060 0.000 0.627 9 A CB -0.563 18.424 19.000 -0.023 0.000 0.818 9 A HN 0.528 nan 8.150 nan 0.000 0.445 10 R N -1.138 119.348 120.500 -0.024 0.000 2.075 10 R HA -0.060 4.279 4.340 -0.001 0.000 0.232 10 R C 2.275 178.566 176.300 -0.016 0.000 1.126 10 R CA 1.691 57.786 56.100 -0.009 0.000 0.963 10 R CB -0.784 29.519 30.300 0.005 0.000 0.858 10 R HN 0.524 nan 8.270 nan 0.000 0.435 11 T N 1.887 116.430 114.554 -0.020 0.000 2.708 11 T HA -0.076 4.273 4.350 -0.001 0.000 0.266 11 T C 1.919 176.573 174.700 -0.076 0.000 1.037 11 T CA 1.048 63.132 62.100 -0.027 0.000 1.146 11 T CB -0.158 68.709 68.868 -0.000 0.000 0.865 11 T HN 0.119 nan 8.240 nan 0.000 0.435 12 L N 0.616 121.771 121.223 -0.113 0.000 2.083 12 L HA -0.091 4.249 4.340 -0.001 0.000 0.209 12 L C 2.702 179.507 176.870 -0.107 0.000 1.083 12 L CA 1.346 56.103 54.840 -0.138 0.000 0.752 12 L CB -0.483 41.498 42.059 -0.130 0.000 0.899 12 L HN 0.242 nan 8.230 nan 0.000 0.433 13 K N 0.477 120.845 120.400 -0.055 0.000 2.057 13 K HA -0.198 4.121 4.320 -0.001 0.000 0.206 13 K C 2.339 178.920 176.600 -0.031 0.000 1.050 13 K CA 1.107 57.378 56.287 -0.026 0.000 0.935 13 K CB -0.013 32.486 32.500 -0.001 0.000 0.715 13 K HN 0.068 nan 8.250 nan 0.000 0.439 14 R N 0.470 120.951 120.500 -0.031 0.000 2.127 14 R HA -0.062 4.278 4.340 -0.001 0.000 0.238 14 R C 1.578 177.854 176.300 -0.041 0.000 1.134 14 R CA 1.124 57.208 56.100 -0.026 0.000 0.975 14 R CB -0.060 30.230 30.300 -0.017 0.000 0.865 14 R HN 0.242 nan 8.270 nan 0.000 0.447 15 L N -0.387 120.794 121.223 -0.071 0.000 2.629 15 L HA 0.229 4.568 4.340 -0.001 0.000 0.230 15 L C 0.868 177.663 176.870 -0.124 0.000 1.151 15 L CA 0.361 55.142 54.840 -0.099 0.000 0.924 15 L CB 0.600 42.583 42.059 -0.127 0.000 1.137 15 L HN 0.463 nan 8.230 nan 0.000 0.457 16 G N -0.384 108.365 108.800 -0.084 0.000 2.160 16 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.244 16 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.244 16 G C 0.793 175.657 174.900 -0.060 0.000 1.022 16 G CA 0.188 45.259 45.100 -0.048 0.000 0.741 16 G HN 0.148 nan 8.290 nan 0.000 0.508 17 M N 0.087 119.599 119.600 -0.147 0.000 2.447 17 M HA 0.129 4.608 4.480 -0.001 0.000 0.264 17 M C 0.885 177.247 176.300 0.102 0.000 1.095 17 M CA 0.297 55.462 55.300 -0.225 0.000 1.125 17 M CB -0.501 31.729 32.600 -0.617 0.000 1.389 17 M HN 0.249 nan 8.290 nan 0.000 0.459 18 D N 1.132 121.595 120.400 0.105 0.000 2.349 18 D HA 0.292 4.932 4.640 -0.001 0.000 0.266 18 D C 1.180 177.579 176.300 0.166 0.000 1.293 18 D CA 1.247 55.344 54.000 0.161 0.000 0.926 18 D CB 0.136 40.993 40.800 0.096 0.000 1.090 18 D HN 0.571 nan 8.370 nan 0.000 0.502 19 G N 3.685 112.604 108.800 0.199 0.000 2.157 19 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.248 19 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.248 19 G C 0.300 175.286 174.900 0.143 0.000 0.979 19 G CA 0.150 45.327 45.100 0.129 0.000 0.650 19 G HN 0.595 nan 8.290 nan 0.000 0.529 20 Y N 2.714 123.103 120.300 0.147 0.000 2.677 20 Y HA 0.333 4.882 4.550 -0.001 0.000 0.335 20 Y C 1.460 177.429 175.900 0.116 0.000 1.162 20 Y CA 0.545 58.716 58.100 0.119 0.000 1.483 20 Y CB 0.329 38.861 38.460 0.120 0.000 1.209 20 Y HN 0.358 nan 8.280 nan 0.000 0.528 21 R N 3.789 124.034 120.500 -0.425 0.000 3.641 21 R HA -0.212 4.128 4.340 -0.001 0.000 0.286 21 R C 1.082 177.310 176.300 -0.119 0.000 1.153 21 R CA 0.952 56.882 56.100 -0.282 0.000 0.775 21 R CB -2.401 27.759 30.300 -0.234 0.000 1.215 21 R HN 1.464 nan 8.270 nan 0.000 0.474 22 G N -0.773 107.981 108.800 -0.077 0.000 2.205 22 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.261 22 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.261 22 G C 0.275 175.141 174.900 -0.056 0.000 0.980 22 G CA 0.282 45.350 45.100 -0.053 0.000 0.632 22 G HN 0.362 nan 8.290 nan 0.000 0.533 23 I N 2.923 123.456 120.570 -0.061 0.000 2.337 23 I HA 0.415 4.585 4.170 -0.001 0.000 0.291 23 I C 1.255 177.344 176.117 -0.048 0.000 1.046 23 I CA 0.173 61.355 61.300 -0.196 0.000 1.324 23 I CB 1.331 39.004 38.000 -0.545 0.000 1.409 23 I HN 0.353 nan 8.210 nan 0.000 0.494 24 S N 5.564 121.231 115.700 -0.054 0.000 2.593 24 S HA 0.130 4.599 4.470 -0.001 0.000 0.269 24 S C 1.034 175.717 174.600 0.138 0.000 1.334 24 S CA -0.691 57.545 58.200 0.060 0.000 1.015 24 S CB 0.998 64.229 63.200 0.052 0.000 0.912 24 S HN 0.614 nan 8.310 nan 0.000 0.541 25 L N 2.061 123.413 121.223 0.214 0.000 2.079 25 L HA 0.004 4.343 4.340 -0.001 0.000 0.210 25 L C 2.622 179.618 176.870 0.210 0.000 1.081 25 L CA 2.311 57.310 54.840 0.264 0.000 0.752 25 L CB -1.466 40.691 42.059 0.162 0.000 0.896 25 L HN 0.967 nan 8.230 nan 0.000 0.433 26 A N -0.763 122.151 122.820 0.156 0.000 1.933 26 A HA -0.213 4.107 4.320 -0.001 0.000 0.218 26 A C 2.132 179.790 177.584 0.123 0.000 1.175 26 A CA 1.841 53.980 52.037 0.170 0.000 0.628 26 A CB -0.677 18.426 19.000 0.172 0.000 0.814 26 A HN 0.596 nan 8.150 nan 0.000 0.444 27 N N -1.097 117.643 118.700 0.066 0.000 2.142 27 N HA -0.163 4.576 4.740 -0.001 0.000 0.186 27 N C 1.633 177.106 175.510 -0.061 0.000 1.023 27 N CA 1.371 54.436 53.050 0.024 0.000 0.852 27 N CB -0.396 38.059 38.487 -0.053 0.000 0.998 27 N HN 0.768 nan 8.380 nan 0.000 0.424 28 W N 1.162 122.439 121.300 -0.039 0.000 2.358 28 W HA 0.003 4.661 4.660 -0.002 0.000 0.303 28 W C 2.405 178.920 176.519 -0.007 0.000 1.208 28 W CA 0.184 57.480 57.345 -0.083 0.000 1.274 28 W CB -0.139 29.271 29.460 -0.084 0.000 1.138 28 W HN -0.001 nan 8.180 nan 0.000 0.515 29 M N -0.757 118.976 119.600 0.222 0.000 2.117 29 M HA -0.197 4.283 4.480 -0.001 0.000 0.262 29 M C 2.223 178.512 176.300 -0.019 0.000 1.065 29 M CA 1.242 56.635 55.300 0.155 0.000 1.114 29 M CB -1.972 30.736 32.600 0.180 0.000 1.361 29 M HN 0.208 nan 8.290 nan 0.000 0.408 30 c N 1.369 119.777 118.600 -0.321 0.000 2.413 30 c HA -0.167 4.403 4.570 -0.001 0.000 0.276 30 c C 2.897 176.939 174.090 -0.080 0.000 1.236 30 c CA 1.417 57.338 56.329 -0.680 0.000 1.735 30 c CB -1.253 40.915 42.510 -0.569 0.000 2.031 30 c HN 0.618 nan 8.230 nan 0.000 0.474 31 L N 2.250 123.508 121.223 0.057 0.000 2.141 31 L HA 0.179 4.519 4.340 -0.001 0.000 0.209 31 L C 2.381 179.317 176.870 0.110 0.000 1.094 31 L CA 2.601 57.509 54.840 0.114 0.000 0.763 31 L CB -1.598 40.432 42.059 -0.049 0.000 0.908 31 L HN 0.248 nan 8.230 nan 0.000 0.437 32 A N -0.200 122.691 122.820 0.117 0.000 1.969 32 A HA -0.132 4.187 4.320 -0.001 0.000 0.218 32 A C 2.323 179.869 177.584 -0.062 0.000 1.169 32 A CA 1.641 53.720 52.037 0.071 0.000 0.635 32 A CB -0.547 18.510 19.000 0.095 0.000 0.810 32 A HN 0.456 nan 8.150 nan 0.000 0.445 33 K N -0.655 119.644 120.400 -0.169 0.000 2.025 33 K HA -0.119 4.200 4.320 -0.001 0.000 0.207 33 K C 1.526 177.808 176.600 -0.531 0.000 1.049 33 K CA 1.547 57.438 56.287 -0.659 0.000 0.933 33 K CB -0.605 31.540 32.500 -0.592 0.000 0.714 33 K HN 0.630 nan 8.250 nan 0.000 0.438 34 W N 1.270 122.499 121.300 -0.117 0.000 2.467 34 W HA -0.010 4.650 4.660 -0.001 0.000 0.275 34 W C 2.021 178.530 176.519 -0.017 0.000 1.239 34 W CA 0.473 57.786 57.345 -0.053 0.000 1.266 34 W CB 0.234 29.675 29.460 -0.031 0.000 1.112 34 W HN 0.120 nan 8.180 nan 0.000 0.576 35 E N -0.605 119.700 120.200 0.174 0.000 2.086 35 E HA -0.084 4.265 4.350 -0.001 0.000 0.190 35 E C 1.941 178.587 176.600 0.077 0.000 0.975 35 E CA 1.725 58.223 56.400 0.164 0.000 0.813 35 E CB -0.288 29.539 29.700 0.211 0.000 0.768 35 E HN 0.300 nan 8.360 nan 0.000 0.457 36 S N -2.186 113.506 115.700 -0.014 0.000 2.817 36 S HA 0.307 4.777 4.470 -0.001 0.000 0.262 36 S C 1.277 175.809 174.600 -0.114 0.000 1.051 36 S CA 0.467 58.645 58.200 -0.037 0.000 1.185 36 S CB 1.052 64.241 63.200 -0.019 0.000 1.152 36 S HN 0.240 nan 8.310 nan 0.000 0.653 37 G N 1.415 110.053 108.800 -0.271 0.000 2.198 37 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.260 37 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.260 37 G C 0.266 174.976 174.900 -0.315 0.000 1.025 37 G CA 0.127 44.976 45.100 -0.418 0.000 0.769 37 G HN 0.936 nan 8.290 nan 0.000 0.507 38 Y N -3.032 117.232 120.300 -0.061 0.000 4.272 38 Y HA -0.194 4.354 4.550 -0.003 0.000 0.232 38 Y C 0.828 176.764 175.900 0.061 0.000 1.149 38 Y CA 0.372 58.451 58.100 -0.036 0.000 1.961 38 Y CB -2.263 36.217 38.460 0.034 0.000 1.611 38 Y HN 0.675 nan 8.280 nan 0.000 0.682 39 N N 0.909 119.680 118.700 0.118 0.000 2.437 39 N HA 0.276 5.015 4.740 -0.001 0.000 0.259 39 N C 1.048 176.614 175.510 0.093 0.000 0.983 39 N CA 0.418 53.536 53.050 0.113 0.000 0.937 39 N CB 1.193 39.712 38.487 0.054 0.000 1.122 39 N HN 0.248 nan 8.380 nan 0.000 0.499 40 T N 1.097 115.735 114.554 0.140 0.000 2.962 40 T HA -0.011 4.338 4.350 -0.001 0.000 0.270 40 T C 1.194 175.952 174.700 0.097 0.000 1.088 40 T CA 0.790 62.958 62.100 0.113 0.000 1.127 40 T CB 0.044 69.010 68.868 0.163 0.000 0.883 40 T HN 0.340 nan 8.240 nan 0.000 0.493 41 R N 1.643 122.194 120.500 0.085 0.000 2.297 41 R HA 0.455 4.794 4.340 -0.001 0.000 0.197 41 R C 1.159 177.505 176.300 0.078 0.000 0.943 41 R CA 0.328 56.477 56.100 0.082 0.000 1.038 41 R CB -0.938 29.399 30.300 0.062 0.000 0.957 41 R HN 0.555 nan 8.270 nan 0.000 0.484 42 A N 2.156 125.015 122.820 0.065 0.000 2.524 42 A HA 0.228 4.547 4.320 -0.001 0.000 0.250 42 A C 0.354 177.962 177.584 0.039 0.000 1.078 42 A CA 0.365 52.430 52.037 0.047 0.000 0.761 42 A CB -0.059 18.964 19.000 0.038 0.000 1.012 42 A HN 0.311 nan 8.150 nan 0.000 0.500 43 T N 0.645 115.193 114.554 -0.010 0.000 2.921 43 T HA 0.660 5.009 4.350 -0.001 0.000 0.297 43 T C -0.870 173.772 174.700 -0.096 0.000 1.013 43 T CA -0.884 61.138 62.100 -0.130 0.000 0.990 43 T CB 1.124 69.874 68.868 -0.197 0.000 1.023 43 T HN 0.609 nan 8.240 nan 0.000 0.447 44 N N 0.888 119.518 118.700 -0.117 0.000 2.260 44 N HA 0.424 5.163 4.740 -0.001 0.000 0.293 44 N C -1.856 173.636 175.510 -0.030 0.000 1.058 44 N CA -0.819 52.215 53.050 -0.027 0.000 0.824 44 N CB 1.866 40.361 38.487 0.015 0.000 1.551 44 N HN 0.730 nan 8.380 nan 0.000 0.475 45 Y N 1.587 121.849 120.300 -0.063 0.000 2.442 45 Y HA 0.191 4.741 4.550 -0.001 0.000 0.330 45 Y C -0.371 175.522 175.900 -0.011 0.000 1.129 45 Y CA -0.112 57.962 58.100 -0.044 0.000 1.365 45 Y CB 0.273 38.717 38.460 -0.026 0.000 1.233 45 Y HN 0.501 nan 8.280 nan 0.000 0.529 46 N N 5.518 123.775 118.700 -0.739 0.000 2.469 46 N HA 0.346 5.085 4.740 -0.001 0.000 0.239 46 N C 0.594 175.756 175.510 -0.580 0.000 1.053 46 N CA 0.126 52.910 53.050 -0.443 0.000 0.937 46 N CB 1.294 39.613 38.487 -0.280 0.000 1.163 46 N HN 0.849 nan 8.380 nan 0.000 0.509 47 A N 2.425 125.165 122.820 -0.132 0.000 1.948 47 A HA -0.143 4.177 4.320 -0.001 0.000 0.220 47 A C 1.960 179.588 177.584 0.073 0.000 1.177 47 A CA 1.887 54.003 52.037 0.131 0.000 0.636 47 A CB -0.499 18.593 19.000 0.154 0.000 0.815 47 A HN 0.696 nan 8.150 nan 0.000 0.449 48 G N -2.318 106.483 108.800 0.003 0.000 3.126 48 G HA2 0.267 4.226 3.960 -0.001 0.000 0.224 48 G HA3 0.267 4.226 3.960 -0.001 0.000 0.224 48 G C 0.535 175.428 174.900 -0.011 0.000 1.142 48 G CA 0.868 45.978 45.100 0.016 0.000 0.759 48 G HN 0.421 nan 8.290 nan 0.000 0.550 49 D N 0.223 120.579 120.400 -0.072 0.000 2.433 49 D HA 0.110 4.749 4.640 -0.001 0.000 0.211 49 D C 1.025 177.253 176.300 -0.120 0.000 1.114 49 D CA -0.441 53.510 54.000 -0.082 0.000 0.837 49 D CB 0.006 40.762 40.800 -0.072 0.000 0.984 49 D HN 0.047 nan 8.370 nan 0.000 0.505 50 R N 0.073 120.506 120.500 -0.111 0.000 3.251 50 R HA -0.169 4.171 4.340 -0.001 0.000 0.249 50 R C -0.493 175.749 176.300 -0.096 0.000 0.949 50 R CA 0.889 56.981 56.100 -0.013 0.000 0.645 50 R CB -2.446 27.875 30.300 0.034 0.000 1.065 50 R HN 0.352 nan 8.270 nan 0.000 0.452 51 S N -2.494 113.029 115.700 -0.295 0.000 2.757 51 S HA 0.696 5.165 4.470 -0.001 0.000 0.285 51 S C -0.549 173.874 174.600 -0.295 0.000 1.196 51 S CA -0.867 57.224 58.200 -0.182 0.000 0.856 51 S CB 2.831 65.945 63.200 -0.143 0.000 1.212 51 S HN 0.045 nan 8.310 nan 0.000 0.516 52 T N 1.168 115.668 114.554 -0.089 0.000 2.909 52 T HA 0.636 4.985 4.350 -0.001 0.000 0.299 52 T C -1.942 172.692 174.700 -0.109 0.000 1.073 52 T CA -0.528 61.474 62.100 -0.163 0.000 0.999 52 T CB 1.620 70.374 68.868 -0.191 0.000 1.098 52 T HN 0.592 nan 8.240 nan 0.000 0.477 53 D N 0.925 121.216 120.400 -0.181 0.000 2.177 53 D HA 0.518 5.157 4.640 -0.001 0.000 0.247 53 D C -1.122 175.091 176.300 -0.144 0.000 1.063 53 D CA 0.074 54.069 54.000 -0.008 0.000 0.867 53 D CB 0.762 41.590 40.800 0.047 0.000 1.168 53 D HN 0.371 nan 8.370 nan 0.000 0.445 54 Y N 0.682 121.058 120.300 0.127 0.000 2.425 54 Y HA 0.534 5.083 4.550 -0.001 0.000 0.344 54 Y C 1.077 177.051 175.900 0.124 0.000 0.969 54 Y CA -0.418 57.751 58.100 0.115 0.000 1.052 54 Y CB 2.094 40.617 38.460 0.105 0.000 1.215 54 Y HN 0.614 nan 8.280 nan 0.000 0.451 55 G N 2.050 111.000 108.800 0.250 0.000 2.698 55 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.233 55 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.233 55 G C 0.763 175.709 174.900 0.077 0.000 1.352 55 G CA 0.036 45.229 45.100 0.156 0.000 0.879 55 G HN 0.863 nan 8.290 nan 0.000 0.567 56 I N -1.030 119.514 120.570 -0.042 0.000 2.194 56 I HA -0.109 4.060 4.170 -0.001 0.000 0.246 56 I C 2.059 177.987 176.117 -0.315 0.000 1.093 56 I CA 2.094 63.246 61.300 -0.247 0.000 1.355 56 I CB -0.141 37.580 38.000 -0.464 0.000 1.046 56 I HN 0.379 nan 8.210 nan 0.000 0.413 57 F N 0.749 120.781 119.950 0.136 0.000 2.664 57 F HA 0.206 4.732 4.527 -0.001 0.000 0.303 57 F C 0.686 176.723 175.800 0.395 0.000 1.092 57 F CA -0.430 57.707 58.000 0.229 0.000 1.305 57 F CB -0.266 38.886 39.000 0.253 0.000 1.054 57 F HN 0.006 nan 8.300 nan 0.000 0.565 58 Q N 1.391 121.417 119.800 0.377 0.000 2.437 58 Q HA -0.205 4.134 4.340 -0.001 0.000 0.354 58 Q C -0.285 175.926 176.000 0.351 0.000 1.402 58 Q CA 0.586 56.585 55.803 0.326 0.000 1.020 58 Q CB -1.453 27.459 28.738 0.288 0.000 1.220 58 Q HN 0.291 nan 8.270 nan 0.000 0.368 59 I N 0.992 121.771 120.570 0.349 0.000 2.441 59 I HA 0.101 4.271 4.170 -0.001 0.000 0.287 59 I C 1.183 177.508 176.117 0.347 0.000 1.049 59 I CA -0.281 61.191 61.300 0.286 0.000 1.381 59 I CB 0.722 38.864 38.000 0.236 0.000 1.409 59 I HN 0.146 nan 8.210 nan 0.000 0.523 60 N N 4.151 123.082 118.700 0.385 0.000 2.452 60 N HA -0.035 4.704 4.740 -0.001 0.000 0.266 60 N C 1.131 176.825 175.510 0.306 0.000 1.175 60 N CA 0.157 53.416 53.050 0.348 0.000 0.945 60 N CB 0.949 39.658 38.487 0.371 0.000 1.063 60 N HN 0.618 nan 8.380 nan 0.000 0.472 61 S N 3.165 119.007 115.700 0.235 0.000 2.547 61 S HA -0.138 4.332 4.470 -0.001 0.000 0.235 61 S C 1.628 176.198 174.600 -0.051 0.000 0.980 61 S CA 0.552 58.834 58.200 0.136 0.000 0.941 61 S CB 0.018 63.358 63.200 0.233 0.000 0.763 61 S HN 0.727 nan 8.310 nan 0.000 0.532 62 R N -0.091 120.299 120.500 -0.184 0.000 2.127 62 R HA 0.096 4.436 4.340 -0.001 0.000 0.217 62 R C 1.008 176.866 176.300 -0.737 0.000 1.074 62 R CA 1.096 56.889 56.100 -0.513 0.000 0.991 62 R CB -0.132 29.709 30.300 -0.766 0.000 0.895 62 R HN 0.558 nan 8.270 nan 0.000 0.450 63 Y N -3.160 116.914 120.300 -0.376 0.000 2.452 63 Y HA 0.248 4.797 4.550 -0.001 0.000 0.262 63 Y C 0.847 176.173 175.900 -0.956 0.000 1.089 63 Y CA -0.520 57.103 58.100 -0.794 0.000 1.262 63 Y CB 0.262 37.997 38.460 -1.209 0.000 1.236 63 Y HN 0.011 nan 8.280 nan 0.000 0.512 64 W N -0.826 120.512 121.300 0.064 0.000 3.063 64 W HA 0.325 4.985 4.660 -0.000 0.000 0.246 64 W C 0.265 176.758 176.519 -0.044 0.000 1.145 64 W CA -0.188 57.157 57.345 0.001 0.000 1.510 64 W CB 0.330 29.803 29.460 0.022 0.000 0.904 64 W HN -0.065 nan 8.180 nan 0.000 0.679 65 c N 0.176 118.877 118.600 0.168 0.000 2.802 65 c HA 0.686 5.256 4.570 -0.001 0.000 0.307 65 c C -0.513 173.563 174.090 -0.024 0.000 1.222 65 c CA -1.277 55.081 56.329 0.049 0.000 1.580 65 c CB 0.848 43.373 42.510 0.025 0.000 2.119 65 c HN 0.226 nan 8.230 nan 0.000 0.479 66 N N 1.268 119.936 118.700 -0.052 0.000 2.426 66 N HA 0.367 5.106 4.740 -0.001 0.000 0.257 66 N C 0.426 175.886 175.510 -0.083 0.000 1.002 66 N CA -0.056 52.958 53.050 -0.059 0.000 0.942 66 N CB 0.928 39.389 38.487 -0.044 0.000 1.112 66 N HN 0.836 nan 8.380 nan 0.000 0.499 67 D N 2.614 122.972 120.400 -0.070 0.000 2.369 67 D HA 0.154 4.793 4.640 -0.001 0.000 0.211 67 D C 0.999 177.295 176.300 -0.006 0.000 1.077 67 D CA 0.226 54.182 54.000 -0.073 0.000 0.842 67 D CB -0.454 40.327 40.800 -0.032 0.000 0.947 67 D HN 0.722 nan 8.370 nan 0.000 0.509 68 G N 1.936 110.732 108.800 -0.007 0.000 2.153 68 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.252 68 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.252 68 G C 0.533 175.445 174.900 0.019 0.000 0.994 68 G CA 0.708 45.810 45.100 0.004 0.000 0.698 68 G HN 0.648 nan 8.290 nan 0.000 0.521 69 K N -1.354 119.066 120.400 0.033 0.000 2.817 69 K HA 0.302 4.621 4.320 -0.001 0.000 0.183 69 K C -0.306 176.322 176.600 0.047 0.000 1.145 69 K CA -0.205 56.108 56.287 0.044 0.000 1.114 69 K CB 0.229 32.768 32.500 0.065 0.000 0.767 69 K HN 0.128 nan 8.250 nan 0.000 0.453 70 T N 3.229 117.796 114.554 0.021 0.000 2.779 70 T HA 0.392 4.741 4.350 -0.001 0.000 0.280 70 T C -2.686 171.993 174.700 -0.036 0.000 0.987 70 T CA -1.492 60.607 62.100 -0.003 0.000 0.966 70 T CB 1.705 70.558 68.868 -0.026 0.000 0.933 70 T HN 0.005 nan 8.240 nan 0.000 0.442 71 P HA 0.312 nan 4.420 nan 0.000 0.271 71 P C 0.784 178.033 177.300 -0.085 0.000 1.220 71 P CA 0.287 63.360 63.100 -0.045 0.000 0.768 71 P CB 0.368 32.051 31.700 -0.028 0.000 0.848 72 G N 2.369 111.122 108.800 -0.080 0.000 2.371 72 G HA2 -0.053 3.906 3.960 -0.001 0.000 0.299 72 G HA3 -0.053 3.906 3.960 -0.001 0.000 0.299 72 G C 0.383 175.187 174.900 -0.160 0.000 1.014 72 G CA 0.007 45.046 45.100 -0.102 0.000 1.097 72 G HN 0.799 nan 8.290 nan 0.000 0.512 73 A N -1.016 121.712 122.820 -0.153 0.000 2.286 73 A HA 0.850 5.170 4.320 -0.001 0.000 0.286 73 A C 1.507 178.983 177.584 -0.180 0.000 1.097 73 A CA 0.281 52.195 52.037 -0.206 0.000 0.821 73 A CB 1.263 20.168 19.000 -0.158 0.000 1.076 73 A HN 1.538 nan 8.150 nan 0.000 0.490 74 V N -1.699 118.081 119.914 -0.224 0.000 3.048 74 V HA 0.227 4.346 4.120 -0.001 0.000 0.241 74 V C 0.737 176.714 176.094 -0.194 0.000 1.129 74 V CA 0.835 63.023 62.300 -0.187 0.000 1.128 74 V CB -1.179 30.529 31.823 -0.192 0.000 0.849 74 V HN 1.067 nan 8.190 nan 0.000 0.475 75 N N 0.666 119.237 118.700 -0.214 0.000 2.771 75 N HA -0.197 4.542 4.740 -0.001 0.000 0.249 75 N C 0.694 175.996 175.510 -0.347 0.000 1.069 75 N CA 0.928 53.856 53.050 -0.202 0.000 0.688 75 N CB -1.217 37.168 38.487 -0.169 0.000 0.928 75 N HN 0.878 nan 8.380 nan 0.000 0.551 76 A N -0.835 121.849 122.820 -0.226 0.000 2.125 76 A HA -0.068 4.251 4.320 -0.001 0.000 0.219 76 A C 2.318 179.919 177.584 0.029 0.000 1.156 76 A CA 1.447 53.414 52.037 -0.118 0.000 0.671 76 A CB -0.328 18.674 19.000 0.004 0.000 0.794 76 A HN 0.664 nan 8.150 nan 0.000 0.459 77 c N -2.077 116.598 118.600 0.125 0.000 2.594 77 c HA 0.226 4.795 4.570 -0.001 0.000 0.265 77 c C 0.747 174.909 174.090 0.119 0.000 1.351 77 c CA 0.180 56.605 56.329 0.159 0.000 1.744 77 c CB -1.671 40.943 42.510 0.174 0.000 1.890 77 c HN 0.824 nan 8.230 nan 0.000 0.551 78 H N -0.862 118.267 119.070 0.098 0.000 2.770 78 H HA -0.146 4.409 4.556 -0.001 0.000 0.309 78 H C -0.344 175.009 175.328 0.041 0.000 1.206 78 H CA 0.517 56.597 56.048 0.055 0.000 1.147 78 H CB -1.676 28.112 29.762 0.044 0.000 1.422 78 H HN 0.450 nan 8.280 nan 0.000 0.420 79 L N -0.167 121.098 121.223 0.071 0.000 2.370 79 L HA 0.460 4.800 4.340 -0.001 0.000 0.266 79 L C 0.367 177.241 176.870 0.008 0.000 1.002 79 L CA -0.909 53.959 54.840 0.048 0.000 0.818 79 L CB 2.094 44.182 42.059 0.047 0.000 1.325 79 L HN 0.229 nan 8.230 nan 0.000 0.418 80 S N 0.077 115.773 115.700 -0.008 0.000 2.523 80 S HA 0.088 4.558 4.470 -0.001 0.000 0.275 80 S C 1.102 175.647 174.600 -0.092 0.000 1.281 80 S CA -0.761 57.413 58.200 -0.044 0.000 1.050 80 S CB 0.991 64.174 63.200 -0.029 0.000 0.937 80 S HN 0.736 nan 8.310 nan 0.000 0.492 81 c N 3.749 122.234 118.600 -0.191 0.000 2.403 81 c HA -0.088 4.482 4.570 -0.001 0.000 0.282 81 c C 2.963 176.871 174.090 -0.303 0.000 1.297 81 c CA 1.182 57.289 56.329 -0.371 0.000 1.785 81 c CB -2.006 39.968 42.510 -0.894 0.000 1.963 81 c HN 1.024 nan 8.230 nan 0.000 0.507 82 S N 1.784 117.373 115.700 -0.184 0.000 2.419 82 S HA -0.086 4.384 4.470 -0.001 0.000 0.233 82 S C 1.899 176.486 174.600 -0.022 0.000 1.016 82 S CA 1.240 59.396 58.200 -0.073 0.000 0.974 82 S CB -0.486 62.694 63.200 -0.033 0.000 0.786 82 S HN 0.659 nan 8.310 nan 0.000 0.492 83 A N 1.510 124.315 122.820 -0.024 0.000 2.125 83 A HA 0.239 4.558 4.320 -0.001 0.000 0.219 83 A C 1.936 179.537 177.584 0.028 0.000 1.156 83 A CA 0.901 52.943 52.037 0.007 0.000 0.671 83 A CB -0.654 18.351 19.000 0.008 0.000 0.794 83 A HN 0.597 nan 8.150 nan 0.000 0.459 84 L N -1.016 120.224 121.223 0.029 0.000 2.653 84 L HA 0.251 4.590 4.340 -0.001 0.000 0.231 84 L C 0.839 177.772 176.870 0.104 0.000 1.153 84 L CA -0.019 54.867 54.840 0.077 0.000 0.933 84 L CB 0.074 42.196 42.059 0.106 0.000 1.175 84 L HN 0.265 nan 8.230 nan 0.000 0.473 85 L N -0.056 121.218 121.223 0.086 0.000 2.959 85 L HA 0.185 4.525 4.340 -0.001 0.000 0.259 85 L C 0.572 177.490 176.870 0.080 0.000 1.185 85 L CA -0.130 54.772 54.840 0.104 0.000 0.998 85 L CB 0.258 42.388 42.059 0.119 0.000 1.337 85 L HN 0.363 nan 8.230 nan 0.000 0.555 86 Q N -1.516 118.326 119.800 0.070 0.000 2.221 86 Q HA 0.196 4.535 4.340 -0.001 0.000 0.242 86 Q C -0.276 175.771 176.000 0.079 0.000 0.940 86 Q CA -0.702 55.137 55.803 0.060 0.000 0.896 86 Q CB 1.381 30.146 28.738 0.046 0.000 1.226 86 Q HN -0.072 nan 8.270 nan 0.000 0.463 87 D N 0.580 121.016 120.400 0.060 0.000 2.182 87 D HA -0.138 4.502 4.640 -0.001 0.000 0.201 87 D C 0.053 176.425 176.300 0.121 0.000 0.986 87 D CA 1.104 55.141 54.000 0.062 0.000 0.847 87 D CB 0.010 40.805 40.800 -0.009 0.000 0.942 87 D HN 0.534 nan 8.370 nan 0.000 0.467 88 N N 1.077 119.831 118.700 0.089 0.000 2.411 88 N HA 0.015 4.754 4.740 -0.001 0.000 0.259 88 N C 0.905 176.471 175.510 0.093 0.000 1.103 88 N CA -0.099 53.008 53.050 0.094 0.000 0.954 88 N CB 0.727 39.245 38.487 0.052 0.000 1.085 88 N HN 0.162 nan 8.380 nan 0.000 0.485 89 I N 1.572 122.204 120.570 0.104 0.000 3.684 89 I HA 0.153 4.322 4.170 -0.001 0.000 0.304 89 I C 1.623 177.753 176.117 0.021 0.000 1.278 89 I CA -0.142 61.187 61.300 0.048 0.000 1.272 89 I CB 0.000 37.979 38.000 -0.036 0.000 1.029 89 I HN 0.330 nan 8.210 nan 0.000 0.458 90 A N 2.070 124.899 122.820 0.014 0.000 1.903 90 A HA -0.257 4.062 4.320 -0.001 0.000 0.219 90 A C 1.914 179.488 177.584 -0.016 0.000 1.191 90 A CA 2.464 54.494 52.037 -0.012 0.000 0.638 90 A CB -0.668 18.328 19.000 -0.006 0.000 0.823 90 A HN 0.512 nan 8.150 nan 0.000 0.451 91 D N -0.341 120.063 120.400 0.007 0.000 2.144 91 D HA 0.021 4.661 4.640 -0.001 0.000 0.200 91 D C 2.271 178.581 176.300 0.016 0.000 0.978 91 D CA 1.403 55.409 54.000 0.009 0.000 0.833 91 D CB -0.482 40.332 40.800 0.023 0.000 0.961 91 D HN 0.432 nan 8.370 nan 0.000 0.470 92 A N 0.661 123.513 122.820 0.052 0.000 1.902 92 A HA -0.140 4.179 4.320 -0.001 0.000 0.217 92 A C 2.522 180.156 177.584 0.083 0.000 1.181 92 A CA 1.178 53.289 52.037 0.123 0.000 0.623 92 A CB -0.756 18.354 19.000 0.184 0.000 0.818 92 A HN 0.143 nan 8.150 nan 0.000 0.443 93 V N -0.264 119.654 119.914 0.006 0.000 2.358 93 V HA -0.226 3.893 4.120 -0.001 0.000 0.246 93 V C 3.054 178.961 176.094 -0.312 0.000 1.047 93 V CA 1.878 64.049 62.300 -0.215 0.000 1.035 93 V CB -1.097 30.602 31.823 -0.208 0.000 0.658 93 V HN 0.624 nan 8.190 nan 0.000 0.452 94 A N -1.239 121.466 122.820 -0.191 0.000 1.902 94 A HA -0.295 4.024 4.320 -0.001 0.000 0.217 94 A C 2.414 179.897 177.584 -0.168 0.000 1.181 94 A CA 2.138 54.069 52.037 -0.177 0.000 0.623 94 A CB -1.205 17.742 19.000 -0.088 0.000 0.818 94 A HN 0.602 nan 8.150 nan 0.000 0.443 95 c N -0.801 117.726 118.600 -0.122 0.000 2.446 95 c HA 0.124 4.693 4.570 -0.001 0.000 0.277 95 c C 3.177 177.118 174.090 -0.248 0.000 1.275 95 c CA 1.145 57.400 56.329 -0.124 0.000 1.727 95 c CB -1.292 41.195 42.510 -0.038 0.000 2.010 95 c HN 0.668 nan 8.230 nan 0.000 0.486 96 A N 0.001 122.656 122.820 -0.275 0.000 1.969 96 A HA -0.146 4.173 4.320 -0.001 0.000 0.218 96 A C 2.219 179.644 177.584 -0.265 0.000 1.169 96 A CA 1.622 53.482 52.037 -0.295 0.000 0.635 96 A CB -0.533 18.011 19.000 -0.759 0.000 0.810 96 A HN 0.758 nan 8.150 nan 0.000 0.445 97 K N -0.836 119.319 120.400 -0.409 0.000 2.057 97 K HA -0.161 4.159 4.320 -0.001 0.000 0.206 97 K C 2.321 178.863 176.600 -0.095 0.000 1.050 97 K CA 1.427 57.470 56.287 -0.406 0.000 0.935 97 K CB -0.135 31.931 32.500 -0.722 0.000 0.715 97 K HN 0.334 nan 8.250 nan 0.000 0.439 98 R N 1.486 121.897 120.500 -0.149 0.000 2.081 98 R HA -0.112 4.227 4.340 -0.001 0.000 0.235 98 R C 1.879 178.043 176.300 -0.227 0.000 1.131 98 R CA 1.452 57.495 56.100 -0.096 0.000 0.960 98 R CB -0.868 29.393 30.300 -0.065 0.000 0.856 98 R HN -0.033 nan 8.270 nan 0.000 0.436 99 V N 0.800 120.388 119.914 -0.544 0.000 2.255 99 V HA -0.254 3.865 4.120 -0.001 0.000 0.247 99 V C 2.311 178.260 176.094 -0.242 0.000 1.051 99 V CA 1.953 63.765 62.300 -0.814 0.000 1.018 99 V CB -0.785 30.419 31.823 -1.031 0.000 0.641 99 V HN 0.453 nan 8.190 nan 0.000 0.445 100 V N -1.345 118.579 119.914 0.018 0.000 3.241 100 V HA -0.088 4.031 4.120 -0.001 0.000 0.269 100 V C 2.132 178.286 176.094 0.100 0.000 1.151 100 V CA 1.420 63.802 62.300 0.137 0.000 1.158 100 V CB -1.119 30.891 31.823 0.313 0.000 0.764 100 V HN 0.443 nan 8.190 nan 0.000 0.508 101 R N 0.293 120.850 120.500 0.094 0.000 2.299 101 R HA 0.127 4.466 4.340 -0.001 0.000 0.197 101 R C 0.211 176.551 176.300 0.067 0.000 0.971 101 R CA 0.306 56.458 56.100 0.086 0.000 1.030 101 R CB -0.085 30.281 30.300 0.110 0.000 0.932 101 R HN 0.536 nan 8.270 nan 0.000 0.477 102 D N -0.140 120.303 120.400 0.073 0.000 2.383 102 D HA 0.097 4.737 4.640 -0.001 0.000 0.248 102 D C -1.486 174.834 176.300 0.033 0.000 1.170 102 D CA -1.941 52.107 54.000 0.080 0.000 0.977 102 D CB 0.860 41.747 40.800 0.146 0.000 1.120 102 D HN -0.260 nan 8.370 nan 0.000 0.481 103 P HA -0.200 nan 4.420 nan 0.000 0.215 103 P C 1.162 178.457 177.300 -0.008 0.000 1.157 103 P CA 1.626 64.728 63.100 0.002 0.000 0.874 103 P CB 0.026 31.725 31.700 -0.001 0.000 0.790 104 Q N -0.777 119.016 119.800 -0.012 0.000 2.226 104 Q HA -0.029 4.311 4.340 -0.001 0.000 0.204 104 Q C 1.491 177.473 176.000 -0.030 0.000 0.975 104 Q CA 1.222 57.013 55.803 -0.020 0.000 0.866 104 Q CB -1.047 27.672 28.738 -0.032 0.000 0.915 104 Q HN 0.165 nan 8.270 nan 0.000 0.440 105 G N 1.804 110.586 108.800 -0.029 0.000 2.583 105 G HA2 -0.410 3.550 3.960 -0.001 0.000 0.292 105 G HA3 -0.410 3.550 3.960 -0.001 0.000 0.292 105 G C 0.501 175.387 174.900 -0.024 0.000 1.203 105 G CA 0.279 45.358 45.100 -0.035 0.000 0.987 105 G HN 0.443 nan 8.290 nan 0.000 0.554 106 I N 1.954 122.448 120.570 -0.126 0.000 2.756 106 I HA 0.080 4.249 4.170 -0.001 0.000 0.262 106 I C 2.552 178.640 176.117 -0.047 0.000 1.225 106 I CA 1.571 62.743 61.300 -0.213 0.000 1.472 106 I CB -0.262 37.191 38.000 -0.911 0.000 1.094 106 I HN 0.466 nan 8.210 nan 0.000 0.454 107 R N 0.080 120.563 120.500 -0.027 0.000 2.339 107 R HA 0.066 4.406 4.340 -0.001 0.000 0.199 107 R C 2.019 178.381 176.300 0.103 0.000 1.018 107 R CA 0.668 56.840 56.100 0.119 0.000 1.036 107 R CB -0.279 30.078 30.300 0.094 0.000 0.899 107 R HN 0.412 nan 8.270 nan 0.000 0.473 108 A N 0.087 122.910 122.820 0.005 0.000 2.209 108 A HA -0.079 4.240 4.320 -0.001 0.000 0.212 108 A C 0.114 177.582 177.584 -0.193 0.000 1.158 108 A CA 0.357 52.279 52.037 -0.192 0.000 0.742 108 A CB 0.024 18.736 19.000 -0.479 0.000 0.790 108 A HN 0.275 nan 8.150 nan 0.000 0.472 109 W N -0.104 121.238 121.300 0.069 0.000 2.296 109 W HA 0.380 5.040 4.660 0.001 0.000 0.316 109 W C 0.393 177.010 176.519 0.164 0.000 1.022 109 W CA -0.836 56.585 57.345 0.126 0.000 1.324 109 W CB 1.286 30.834 29.460 0.145 0.000 1.227 109 W HN -0.068 nan 8.180 nan 0.000 0.409 110 V N 3.310 123.403 119.914 0.297 0.000 2.490 110 V HA -0.318 3.802 4.120 -0.001 0.000 0.250 110 V C 2.274 178.475 176.094 0.178 0.000 1.061 110 V CA 2.550 64.970 62.300 0.199 0.000 1.064 110 V CB -0.915 30.980 31.823 0.120 0.000 0.670 110 V HN 0.675 nan 8.190 nan 0.000 0.461 111 A N -0.917 122.041 122.820 0.231 0.000 1.972 111 A HA -0.269 4.050 4.320 -0.001 0.000 0.219 111 A C 1.940 179.581 177.584 0.095 0.000 1.169 111 A CA 1.792 53.920 52.037 0.150 0.000 0.635 111 A CB -0.793 18.351 19.000 0.240 0.000 0.810 111 A HN 0.769 nan 8.150 nan 0.000 0.446 112 W N 0.844 122.172 121.300 0.045 0.000 2.418 112 W HA -0.110 4.549 4.660 -0.001 0.000 0.292 112 W C 2.216 178.702 176.519 -0.055 0.000 1.213 112 W CA 1.616 58.940 57.345 -0.035 0.000 1.283 112 W CB -0.049 29.378 29.460 -0.055 0.000 1.119 112 W HN 0.252 nan 8.180 nan 0.000 0.542 113 R N -0.112 120.389 120.500 0.001 0.000 2.092 113 R HA -0.103 4.237 4.340 -0.001 0.000 0.231 113 R C 1.655 177.788 176.300 -0.279 0.000 1.119 113 R CA 1.535 57.521 56.100 -0.190 0.000 0.970 113 R CB -0.639 29.702 30.300 0.068 0.000 0.864 113 R HN 0.174 nan 8.270 nan 0.000 0.440 114 N N -0.054 118.517 118.700 -0.216 0.000 2.395 114 N HA -0.009 4.731 4.740 -0.001 0.000 0.175 114 N C 1.347 176.635 175.510 -0.369 0.000 1.029 114 N CA 0.822 53.727 53.050 -0.243 0.000 0.897 114 N CB 0.259 38.639 38.487 -0.179 0.000 0.991 114 N HN 0.115 nan 8.380 nan 0.000 0.441 115 R N -1.185 119.027 120.500 -0.479 0.000 2.394 115 R HA 0.344 4.683 4.340 -0.001 0.000 0.220 115 R C 1.025 177.044 176.300 -0.469 0.000 0.887 115 R CA 0.210 55.922 56.100 -0.647 0.000 1.034 115 R CB 0.027 29.601 30.300 -1.210 0.000 1.179 115 R HN 0.226 nan 8.270 nan 0.000 0.561 116 c N 0.130 118.399 118.600 -0.552 0.000 2.553 116 c HA 0.205 4.775 4.570 -0.001 0.000 0.447 116 c C 1.271 174.949 174.090 -0.687 0.000 1.351 116 c CA -0.387 55.611 56.329 -0.552 0.000 2.354 116 c CB 0.068 42.192 42.510 -0.643 0.000 2.905 116 c HN 0.364 nan 8.230 nan 0.000 0.554 117 Q N 1.973 121.082 119.800 -1.152 0.000 2.300 117 Q HA 0.070 4.409 4.340 -0.001 0.000 0.280 117 Q C -0.244 175.492 176.000 -0.440 0.000 1.033 117 Q CA 0.773 55.986 55.803 -0.982 0.000 0.903 117 Q CB -0.085 27.915 28.738 -1.230 0.000 1.195 117 Q HN 0.636 nan 8.270 nan 0.000 0.386 118 N N 1.997 120.548 118.700 -0.249 0.000 2.754 118 N HA -0.219 4.521 4.740 -0.001 0.000 0.248 118 N C -1.352 174.084 175.510 -0.123 0.000 1.093 118 N CA 0.814 53.780 53.050 -0.140 0.000 0.699 118 N CB -0.374 38.038 38.487 -0.126 0.000 1.016 118 N HN 0.568 nan 8.380 nan 0.000 0.552 119 R N -0.330 120.099 120.500 -0.118 0.000 2.774 119 R HA 0.308 4.648 4.340 -0.001 0.000 0.272 119 R C -1.249 175.050 176.300 -0.001 0.000 1.000 119 R CA -0.949 55.111 56.100 -0.066 0.000 0.906 119 R CB 1.158 31.402 30.300 -0.094 0.000 1.227 119 R HN 0.015 nan 8.270 nan 0.000 0.468 120 D N 0.872 121.292 120.400 0.033 0.000 2.390 120 D HA 0.127 4.766 4.640 -0.001 0.000 0.249 120 D C 0.715 177.105 176.300 0.149 0.000 1.144 120 D CA -0.050 53.988 54.000 0.065 0.000 0.880 120 D CB 1.267 42.091 40.800 0.041 0.000 1.182 120 D HN 0.359 nan 8.370 nan 0.000 0.451 121 V N 1.217 121.242 119.914 0.184 0.000 3.432 121 V HA 0.279 4.399 4.120 -0.001 0.000 0.298 121 V C 1.797 178.085 176.094 0.322 0.000 1.464 121 V CA -0.249 62.273 62.300 0.369 0.000 1.046 121 V CB -0.181 31.812 31.823 0.284 0.000 0.887 121 V HN 0.400 nan 8.190 nan 0.000 0.441 122 R N 1.933 122.524 120.500 0.152 0.000 2.091 122 R HA -0.195 4.144 4.340 -0.001 0.000 0.238 122 R C 2.418 178.750 176.300 0.053 0.000 1.136 122 R CA 2.209 58.368 56.100 0.098 0.000 0.959 122 R CB -0.436 29.895 30.300 0.052 0.000 0.856 122 R HN 0.855 nan 8.270 nan 0.000 0.437 123 Q N 0.187 119.958 119.800 -0.047 0.000 2.268 123 Q HA -0.243 4.097 4.340 -0.001 0.000 0.210 123 Q C 1.233 177.100 176.000 -0.222 0.000 0.988 123 Q CA 1.800 57.495 55.803 -0.178 0.000 0.883 123 Q CB -0.433 28.123 28.738 -0.303 0.000 0.911 123 Q HN 0.464 nan 8.270 nan 0.000 0.430 124 Y N 0.989 121.340 120.300 0.086 0.000 2.293 124 Y HA -0.074 4.478 4.550 0.003 0.000 0.291 124 Y C 2.294 178.235 175.900 0.069 0.000 1.137 124 Y CA 1.259 59.420 58.100 0.101 0.000 1.202 124 Y CB 0.261 38.804 38.460 0.139 0.000 0.990 124 Y HN 0.244 nan 8.280 nan 0.000 0.537 125 V N -3.070 116.949 119.914 0.174 0.000 3.427 125 V HA 0.215 4.335 4.120 -0.001 0.000 0.305 125 V C 0.234 176.364 176.094 0.059 0.000 1.412 125 V CA -0.481 61.884 62.300 0.108 0.000 1.086 125 V CB -0.576 31.315 31.823 0.112 0.000 0.964 125 V HN 0.081 nan 8.190 nan 0.000 0.439 126 Q N 1.601 121.425 119.800 0.039 0.000 2.300 126 Q HA 0.424 4.763 4.340 -0.001 0.000 0.280 126 Q C 1.404 177.413 176.000 0.015 0.000 1.033 126 Q CA 1.210 57.025 55.803 0.019 0.000 0.903 126 Q CB 0.681 29.418 28.738 -0.001 0.000 1.195 126 Q HN 0.881 nan 8.270 nan 0.000 0.386 127 G N 1.693 110.501 108.800 0.014 0.000 2.168 127 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.263 127 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.263 127 G C 0.588 175.494 174.900 0.011 0.000 0.977 127 G CA 0.237 45.343 45.100 0.010 0.000 0.659 127 G HN 0.732 nan 8.290 nan 0.000 0.533 128 c N 0.161 118.770 118.600 0.016 0.000 2.673 128 c HA 0.536 5.106 4.570 -0.001 0.000 0.264 128 c C 2.400 176.498 174.090 0.013 0.000 1.304 128 c CA 0.646 56.982 56.329 0.013 0.000 1.727 128 c CB -0.815 41.703 42.510 0.015 0.000 1.932 128 c HN 2.037 nan 8.230 nan 0.000 0.563 129 G N 1.352 110.161 108.800 0.015 0.000 2.179 129 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.257 129 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.257 129 G C 0.141 175.051 174.900 0.017 0.000 1.010 129 G CA 0.696 45.805 45.100 0.014 0.000 0.736 129 G HN 0.823 nan 8.290 nan 0.000 0.513 130 V N 0.000 119.927 119.914 0.021 0.000 2.409 130 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 130 V CA 0.000 62.315 62.300 0.024 0.000 1.235 130 V CB 0.000 31.839 31.823 0.027 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556