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 1yaq_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNVA 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 0.000 176.563 176.600 -0.062 0.000 0.988 1 K CA 0.000 56.228 56.287 -0.098 0.000 0.838 1 K CB 0.000 32.365 32.500 -0.226 0.000 1.064 2 V N 2.374 122.244 119.914 -0.072 0.000 2.311 2 V HA 0.527 nan 4.120 nan 0.000 0.275 2 V C -0.674 175.416 176.094 -0.007 0.000 1.022 2 V CA -1.315 60.999 62.300 0.024 0.000 0.830 2 V CB -0.250 31.593 31.823 0.032 0.000 1.012 2 V HN 0.261 8.391 8.190 -0.101 0.000 0.452 3 F N 7.946 127.902 119.950 0.009 0.000 2.506 3 F HA -0.061 nan 4.527 nan 0.000 0.351 3 F C 0.113 175.875 175.800 -0.063 0.000 1.136 3 F CA 0.715 58.682 58.000 -0.055 0.000 1.298 3 F CB 1.261 40.180 39.000 -0.135 0.000 1.145 3 F HN 0.526 9.073 8.300 0.412 0.000 0.593 4 E N 2.648 122.906 120.200 0.097 0.000 2.349 4 E HA 0.112 nan 4.350 nan 0.000 0.265 4 E C -0.044 176.504 176.600 -0.086 0.000 1.064 4 E CA -0.966 55.450 56.400 0.026 0.000 0.886 4 E CB 1.224 30.930 29.700 0.011 0.000 1.036 4 E HN -0.078 8.627 8.360 0.098 -0.286 0.413 5 R N 4.282 124.705 120.500 -0.130 0.000 2.103 5 R HA -0.358 nan 4.340 nan 0.000 0.234 5 R C 1.893 178.077 176.300 -0.193 0.000 1.132 5 R CA 4.368 60.299 56.100 -0.282 0.000 0.925 5 R CB -0.212 30.063 30.300 -0.043 0.000 0.842 5 R HN 0.555 8.815 8.270 -0.016 0.000 0.430 6 c N -2.891 115.665 118.600 -0.074 0.000 2.419 6 c HA -0.184 nan 4.570 nan 0.000 0.281 6 c C 2.168 176.237 174.090 -0.036 0.000 1.336 6 c CA 2.704 59.007 56.329 -0.043 0.000 1.770 6 c CB -1.595 40.907 42.510 -0.014 0.000 1.929 6 c HN 0.457 8.661 8.230 -0.044 0.000 0.509 7 E N 0.686 120.879 120.200 -0.011 0.000 2.051 7 E HA -0.301 nan 4.350 nan 0.000 0.192 7 E C 1.871 178.500 176.600 0.049 0.000 0.991 7 E CA 3.018 59.452 56.400 0.057 0.000 0.799 7 E CB -0.349 29.422 29.700 0.117 0.000 0.748 7 E HN -0.474 7.853 8.360 -0.018 0.023 0.449 8 L N -0.407 120.781 121.223 -0.059 0.000 2.046 8 L HA -0.315 nan 4.340 nan 0.000 0.208 8 L C 1.478 178.194 176.870 -0.256 0.000 1.077 8 L CA 3.117 57.740 54.840 -0.361 0.000 0.747 8 L CB -0.511 41.174 42.059 -0.622 0.000 0.896 8 L HN -0.220 7.964 8.230 -0.076 0.000 0.432 9 A N -0.970 121.748 122.820 -0.169 0.000 1.883 9 A HA -0.418 nan 4.320 nan 0.000 0.217 9 A C 2.224 179.772 177.584 -0.060 0.000 1.186 9 A CA 3.334 55.320 52.037 -0.085 0.000 0.624 9 A CB -0.890 18.089 19.000 -0.036 0.000 0.822 9 A HN -0.083 7.958 8.150 -0.182 0.000 0.444 10 R N -3.348 117.124 120.500 -0.047 0.000 2.115 10 R HA -0.323 nan 4.340 nan 0.000 0.230 10 R C 2.541 178.817 176.300 -0.040 0.000 1.111 10 R CA 3.731 59.814 56.100 -0.027 0.000 0.976 10 R CB -0.127 30.168 30.300 -0.009 0.000 0.870 10 R HN -0.094 8.148 8.270 -0.045 0.000 0.445 11 T N 3.600 118.116 114.554 -0.063 0.000 2.737 11 T HA -0.184 nan 4.350 nan 0.000 0.265 11 T C 2.211 176.842 174.700 -0.116 0.000 1.038 11 T CA 4.969 67.023 62.100 -0.077 0.000 1.144 11 T CB -0.598 68.210 68.868 -0.100 0.000 0.866 11 T HN -0.483 7.603 8.240 -0.074 0.110 0.434 12 L N 0.091 121.223 121.223 -0.153 0.000 2.093 12 L HA -0.415 nan 4.340 nan 0.000 0.208 12 L C 1.552 178.350 176.870 -0.121 0.000 1.085 12 L CA 3.095 57.836 54.840 -0.164 0.000 0.755 12 L CB -0.601 41.361 42.059 -0.163 0.000 0.904 12 L HN 0.323 8.451 8.230 -0.170 0.000 0.435 13 K N -0.662 119.696 120.400 -0.070 0.000 2.032 13 K HA -0.350 nan 4.320 nan 0.000 0.209 13 K C 2.703 179.280 176.600 -0.038 0.000 1.048 13 K CA 2.749 59.015 56.287 -0.034 0.000 0.927 13 K CB -0.472 32.020 32.500 -0.013 0.000 0.712 13 K HN -0.290 7.920 8.250 -0.066 0.000 0.441 14 R N -0.827 119.647 120.500 -0.043 0.000 2.120 14 R HA -0.208 nan 4.340 nan 0.000 0.234 14 R C 1.841 178.112 176.300 -0.049 0.000 1.123 14 R CA 2.561 58.640 56.100 -0.035 0.000 0.975 14 R CB -0.023 30.260 30.300 -0.028 0.000 0.866 14 R HN -0.498 7.744 8.270 -0.046 0.000 0.446 15 L N -3.474 117.700 121.223 -0.081 0.000 2.627 15 L HA 0.103 nan 4.340 nan 0.000 0.233 15 L C -0.669 176.124 176.870 -0.127 0.000 1.144 15 L CA -0.264 54.512 54.840 -0.108 0.000 0.892 15 L CB -0.049 41.925 42.059 -0.142 0.000 1.039 15 L HN -0.543 7.514 8.230 -0.092 0.117 0.442 16 G N -1.206 107.542 108.800 -0.087 0.000 2.198 16 G HA2 -0.388 nan 3.960 nan 0.000 0.257 16 G HA3 -0.388 nan 3.960 nan 0.000 0.257 16 G C 0.238 175.102 174.900 -0.059 0.000 1.042 16 G CA 0.749 45.821 45.100 -0.048 0.000 0.791 16 G HN -0.293 7.754 8.290 -0.069 0.202 0.502 17 M N -2.799 116.717 119.600 -0.139 0.000 2.514 17 M HA -0.016 nan 4.480 nan 0.000 0.258 17 M C -0.045 176.322 176.300 0.112 0.000 1.119 17 M CA 0.581 55.755 55.300 -0.210 0.000 1.111 17 M CB 0.405 32.641 32.600 -0.607 0.000 1.390 17 M HN -0.591 7.608 8.290 -0.151 0.000 0.475 18 D N -0.612 119.855 120.400 0.111 0.000 2.349 18 D HA -0.155 nan 4.640 nan 0.000 0.266 18 D C 1.287 177.694 176.300 0.178 0.000 1.293 18 D CA 1.456 55.558 54.000 0.170 0.000 0.926 18 D CB -0.598 40.264 40.800 0.103 0.000 1.090 18 D HN -0.397 7.999 8.370 0.044 0.000 0.502 19 G N 5.669 114.598 108.800 0.215 0.000 2.157 19 G HA2 -0.402 nan 3.960 nan 0.000 0.248 19 G HA3 -0.402 nan 3.960 nan 0.000 0.248 19 G C -0.661 174.334 174.900 0.158 0.000 0.979 19 G CA -0.024 45.162 45.100 0.142 0.000 0.650 19 G HN 0.426 8.883 8.290 0.278 0.000 0.529 20 Y N 3.108 123.509 120.300 0.167 0.000 2.650 20 Y HA -0.323 nan 4.550 nan 0.000 0.331 20 Y C 0.167 176.141 175.900 0.123 0.000 1.165 20 Y CA 0.800 58.986 58.100 0.144 0.000 1.473 20 Y CB 0.188 38.748 38.460 0.167 0.000 1.224 20 Y HN -0.641 7.758 8.280 0.458 0.156 0.533 21 R N 5.997 126.211 120.500 -0.476 0.000 3.516 21 R HA -0.476 nan 4.340 nan 0.000 0.271 21 R C -0.122 176.095 176.300 -0.139 0.000 1.098 21 R CA 0.830 56.738 56.100 -0.320 0.000 0.732 21 R CB -2.809 27.315 30.300 -0.293 0.000 1.152 21 R HN 0.812 8.681 8.270 -0.667 0.000 0.455 22 G N -5.421 103.325 108.800 -0.090 0.000 2.162 22 G HA2 -0.368 nan 3.960 nan 0.000 0.260 22 G HA3 -0.368 nan 3.960 nan 0.000 0.260 22 G C -0.663 174.196 174.900 -0.067 0.000 0.976 22 G CA 0.082 45.144 45.100 -0.063 0.000 0.655 22 G HN -0.066 8.151 8.290 -0.088 0.020 0.533 23 I N 2.563 123.099 120.570 -0.057 0.000 2.304 23 I HA 0.107 nan 4.170 nan 0.000 0.291 23 I C -0.642 175.459 176.117 -0.027 0.000 1.018 23 I CA -1.192 60.000 61.300 -0.180 0.000 1.260 23 I CB 0.541 38.236 38.000 -0.509 0.000 1.390 23 I HN -0.290 7.752 8.210 0.017 0.178 0.475 24 S N 6.830 122.514 115.700 -0.027 0.000 2.584 24 S HA 0.085 nan 4.470 nan 0.000 0.270 24 S C 1.087 175.787 174.600 0.166 0.000 1.346 24 S CA -0.266 57.983 58.200 0.081 0.000 1.018 24 S CB 1.157 64.400 63.200 0.071 0.000 0.899 24 S HN 0.245 8.515 8.310 -0.066 0.000 0.542 25 L N 2.410 123.773 121.223 0.234 0.000 2.079 25 L HA -0.330 nan 4.340 nan 0.000 0.210 25 L C 0.901 177.913 176.870 0.238 0.000 1.081 25 L CA 3.210 58.226 54.840 0.293 0.000 0.752 25 L CB -0.339 41.826 42.059 0.176 0.000 0.896 25 L HN 0.262 8.863 8.230 0.179 -0.263 0.433 26 A N -2.860 120.067 122.820 0.178 0.000 2.019 26 A HA -0.371 nan 4.320 nan 0.000 0.219 26 A C 2.137 179.809 177.584 0.146 0.000 1.164 26 A CA 2.897 55.048 52.037 0.190 0.000 0.644 26 A CB -1.196 17.926 19.000 0.203 0.000 0.805 26 A HN 0.359 8.603 8.150 0.156 0.000 0.449 27 N N -1.017 117.744 118.700 0.102 0.000 2.171 27 N HA -0.232 nan 4.740 nan 0.000 0.184 27 N C 2.017 177.527 175.510 -0.001 0.000 1.021 27 N CA 3.537 56.628 53.050 0.068 0.000 0.854 27 N CB -0.073 38.395 38.487 -0.032 0.000 0.994 27 N HN -0.704 7.601 8.380 0.089 0.129 0.426 28 W N 0.437 121.728 121.300 -0.014 0.000 2.363 28 W HA -0.303 nan 4.660 nan 0.000 0.296 28 W C 2.363 178.892 176.519 0.016 0.000 1.212 28 W CA 2.876 60.180 57.345 -0.067 0.000 1.260 28 W CB -0.078 29.335 29.460 -0.079 0.000 1.131 28 W HN -0.555 7.676 8.180 0.084 0.000 0.530 29 M N -1.420 118.325 119.600 0.242 0.000 2.099 29 M HA -0.352 nan 4.480 nan 0.000 0.262 29 M C 2.416 178.676 176.300 -0.066 0.000 1.067 29 M CA 2.381 57.771 55.300 0.151 0.000 1.124 29 M CB -1.171 31.525 32.600 0.160 0.000 1.353 29 M HN -0.037 8.398 8.290 0.253 0.006 0.410 30 c N 0.263 118.641 118.600 -0.371 0.000 2.413 30 c HA -0.282 nan 4.570 nan 0.000 0.276 30 c C 1.940 175.976 174.090 -0.090 0.000 1.248 30 c CA 4.076 59.988 56.329 -0.695 0.000 1.742 30 c CB -1.849 40.367 42.510 -0.490 0.000 2.017 30 c HN -0.047 8.053 8.230 -0.217 0.000 0.481 31 L N 0.933 122.192 121.223 0.060 0.000 1.994 31 L HA -0.348 nan 4.340 nan 0.000 0.208 31 L C 1.485 178.402 176.870 0.078 0.000 1.071 31 L CA 3.346 58.241 54.840 0.092 0.000 0.745 31 L CB -0.420 41.600 42.059 -0.065 0.000 0.892 31 L HN 0.005 8.267 8.230 0.062 0.005 0.431 32 A N -1.910 121.001 122.820 0.152 0.000 1.908 32 A HA -0.404 nan 4.320 nan 0.000 0.218 32 A C 1.987 179.501 177.584 -0.117 0.000 1.181 32 A CA 3.398 55.491 52.037 0.092 0.000 0.627 32 A CB -1.072 18.026 19.000 0.164 0.000 0.818 32 A HN 0.056 8.344 8.150 0.231 0.000 0.445 33 K N -1.168 119.065 120.400 -0.278 0.000 2.009 33 K HA -0.281 nan 4.320 nan 0.000 0.210 33 K C 2.748 178.956 176.600 -0.652 0.000 1.049 33 K CA 2.848 58.640 56.287 -0.826 0.000 0.929 33 K CB -0.198 31.850 32.500 -0.753 0.000 0.714 33 K HN -0.330 7.858 8.250 -0.086 0.011 0.440 34 W N -2.242 118.961 121.300 -0.161 0.000 2.518 34 W HA -0.185 nan 4.660 nan 0.000 0.273 34 W C 2.191 178.678 176.519 -0.053 0.000 1.247 34 W CA 1.862 59.154 57.345 -0.088 0.000 1.288 34 W CB 0.080 29.507 29.460 -0.056 0.000 1.107 34 W HN -0.378 7.703 8.180 -0.164 0.000 0.586 35 E N -1.343 118.929 120.200 0.121 0.000 2.076 35 E HA -0.121 nan 4.350 nan 0.000 0.190 35 E C 1.454 178.083 176.600 0.049 0.000 0.979 35 E CA 2.208 58.674 56.400 0.109 0.000 0.807 35 E CB 0.257 30.015 29.700 0.096 0.000 0.761 35 E HN -0.223 8.182 8.360 0.075 0.000 0.454 36 S N -5.800 109.877 115.700 -0.037 0.000 2.744 36 S HA 0.131 nan 4.470 nan 0.000 0.265 36 S C 0.647 175.175 174.600 -0.120 0.000 1.065 36 S CA 0.275 58.446 58.200 -0.048 0.000 1.191 36 S CB 2.917 66.101 63.200 -0.027 0.000 1.150 36 S HN -0.177 8.081 8.310 -0.086 0.000 0.646 37 G N 2.760 111.390 108.800 -0.284 0.000 2.176 37 G HA2 -0.350 nan 3.960 nan 0.000 0.252 37 G HA3 -0.350 nan 3.960 nan 0.000 0.252 37 G C -0.765 173.961 174.900 -0.290 0.000 1.024 37 G CA 0.574 45.423 45.100 -0.419 0.000 0.755 37 G HN -0.372 7.616 8.290 -0.333 0.102 0.507 38 Y N -7.036 113.223 120.300 -0.068 0.000 4.032 38 Y HA -0.513 nan 4.550 nan 0.000 0.230 38 Y C -1.846 174.081 175.900 0.046 0.000 1.202 38 Y CA 0.486 58.567 58.100 -0.032 0.000 1.878 38 Y CB -2.980 35.495 38.460 0.025 0.000 1.586 38 Y HN -0.460 7.651 8.280 -0.242 0.024 0.673 39 N N -0.126 118.639 118.700 0.109 0.000 2.469 39 N HA 0.360 nan 4.740 nan 0.000 0.253 39 N C 1.180 176.729 175.510 0.066 0.000 0.970 39 N CA -1.382 51.720 53.050 0.087 0.000 0.940 39 N CB 1.704 40.214 38.487 0.039 0.000 1.128 39 N HN -0.851 7.550 8.380 0.035 0.000 0.503 40 T N 2.892 117.503 114.554 0.095 0.000 2.995 40 T HA -0.037 nan 4.350 nan 0.000 0.269 40 T C 0.896 175.638 174.700 0.069 0.000 1.091 40 T CA 1.913 64.058 62.100 0.074 0.000 1.128 40 T CB -0.030 68.906 68.868 0.113 0.000 0.891 40 T HN 0.614 8.929 8.240 0.126 0.000 0.492 41 R N 0.212 120.749 120.500 0.061 0.000 2.334 41 R HA 0.078 nan 4.340 nan 0.000 0.216 41 R C -0.322 176.018 176.300 0.067 0.000 0.905 41 R CA -0.623 55.517 56.100 0.066 0.000 1.064 41 R CB 0.084 30.413 30.300 0.047 0.000 1.046 41 R HN -0.633 7.880 8.270 0.053 -0.210 0.508 42 A N 0.766 123.621 122.820 0.057 0.000 2.520 42 A HA -0.048 nan 4.320 nan 0.000 0.245 42 A C -1.811 175.800 177.584 0.044 0.000 1.072 42 A CA 0.952 53.016 52.037 0.045 0.000 0.761 42 A CB 0.496 19.518 19.000 0.036 0.000 1.004 42 A HN -0.637 7.481 8.150 0.055 0.066 0.499 43 T N -2.217 112.342 114.554 0.008 0.000 2.912 43 T HA 0.420 nan 4.350 nan 0.000 0.299 43 T C -1.393 173.278 174.700 -0.048 0.000 1.052 43 T CA -1.707 60.349 62.100 -0.073 0.000 0.996 43 T CB 2.087 70.895 68.868 -0.101 0.000 1.070 43 T HN -0.331 7.918 8.240 0.014 0.000 0.465 44 N N 3.982 122.639 118.700 -0.073 0.000 2.480 44 N HA 0.304 nan 4.740 nan 0.000 0.289 44 N C -1.835 173.681 175.510 0.010 0.000 1.073 44 N CA -0.093 52.956 53.050 -0.002 0.000 0.885 44 N CB 3.430 41.929 38.487 0.021 0.000 1.421 44 N HN 0.252 8.537 8.380 -0.159 0.000 0.503 45 Y N 5.118 125.377 120.300 -0.068 0.000 2.316 45 Y HA 0.132 nan 4.550 nan 0.000 0.331 45 Y C -1.044 174.844 175.900 -0.019 0.000 1.083 45 Y CA -0.453 57.614 58.100 -0.055 0.000 1.206 45 Y CB 1.010 39.445 38.460 -0.041 0.000 1.195 45 Y HN 0.385 8.766 8.280 0.168 0.000 0.497 46 N N 8.496 126.795 118.700 -0.669 0.000 2.589 46 N HA 0.145 nan 4.740 nan 0.000 0.232 46 N C -0.948 174.059 175.510 -0.839 0.000 1.015 46 N CA -0.614 52.130 53.050 -0.510 0.000 0.931 46 N CB -0.185 38.139 38.487 -0.271 0.000 1.150 46 N HN 0.507 8.456 8.380 -0.719 0.000 0.512 47 A N 3.982 126.428 122.820 -0.625 0.000 2.019 47 A HA -0.195 nan 4.320 nan 0.000 0.219 47 A C 1.086 178.572 177.584 -0.165 0.000 1.164 47 A CA 2.613 54.457 52.037 -0.323 0.000 0.644 47 A CB -0.389 18.642 19.000 0.051 0.000 0.805 47 A HN 0.135 8.067 8.150 -0.363 0.000 0.449 48 G N -0.688 108.024 108.800 -0.147 0.000 2.432 48 G HA2 -0.293 nan 3.960 nan 0.000 0.219 48 G HA3 -0.293 nan 3.960 nan 0.000 0.219 48 G C 0.209 175.063 174.900 -0.077 0.000 1.135 48 G CA 0.864 45.916 45.100 -0.080 0.000 0.767 48 G HN 0.295 8.459 8.290 -0.167 0.026 0.550 49 D N -2.599 117.729 120.400 -0.121 0.000 2.527 49 D HA 0.145 nan 4.640 nan 0.000 0.224 49 D C -0.507 175.736 176.300 -0.097 0.000 1.217 49 D CA -0.888 53.059 54.000 -0.088 0.000 0.819 49 D CB 0.730 41.487 40.800 -0.072 0.000 1.061 49 D HN -0.807 7.432 8.370 -0.187 0.019 0.515 50 R N -3.744 116.666 120.500 -0.149 0.000 3.776 50 R HA -0.505 nan 4.340 nan 0.000 0.312 50 R C -1.288 175.001 176.300 -0.019 0.000 1.181 50 R CA 1.236 57.309 56.100 -0.044 0.000 0.836 50 R CB -2.842 27.497 30.300 0.066 0.000 1.324 50 R HN 0.010 8.141 8.270 -0.231 0.000 0.501 51 S N -2.708 112.903 115.700 -0.149 0.000 2.664 51 S HA 0.737 nan 4.470 nan 0.000 0.304 51 S C -1.208 173.363 174.600 -0.048 0.000 1.099 51 S CA -1.556 56.615 58.200 -0.047 0.000 1.003 51 S CB 3.347 66.505 63.200 -0.069 0.000 1.092 51 S HN -0.560 7.770 8.310 -0.263 -0.178 0.525 52 T N 1.569 116.160 114.554 0.061 0.000 2.893 52 T HA 0.473 nan 4.350 nan 0.000 0.293 52 T C -1.914 172.723 174.700 -0.105 0.000 1.027 52 T CA -0.033 62.032 62.100 -0.058 0.000 0.988 52 T CB 2.827 71.594 68.868 -0.169 0.000 1.043 52 T HN 0.421 8.745 8.240 0.139 0.000 0.461 53 D N 4.547 124.862 120.400 -0.142 0.000 2.198 53 D HA 0.600 nan 4.640 nan 0.000 0.245 53 D C -1.085 175.142 176.300 -0.121 0.000 1.079 53 D CA -0.824 53.191 54.000 0.025 0.000 0.854 53 D CB 1.984 42.845 40.800 0.100 0.000 1.148 53 D HN 0.498 8.782 8.370 -0.142 0.000 0.456 54 Y N 1.445 121.853 120.300 0.180 0.000 2.364 54 Y HA 0.433 nan 4.550 nan 0.000 0.340 54 Y C -0.056 175.929 175.900 0.142 0.000 0.975 54 Y CA -0.913 57.276 58.100 0.148 0.000 1.089 54 Y CB 2.834 41.377 38.460 0.139 0.000 1.192 54 Y HN 0.515 9.001 8.280 0.449 0.064 0.454 55 G N 4.237 113.186 108.800 0.247 0.000 2.681 55 G HA2 -0.434 nan 3.960 nan 0.000 0.220 55 G HA3 -0.434 nan 3.960 nan 0.000 0.220 55 G C 0.112 175.042 174.900 0.051 0.000 1.353 55 G CA -0.064 45.122 45.100 0.142 0.000 0.872 55 G HN 0.557 8.979 8.290 0.220 0.000 0.557 56 I N 0.813 121.331 120.570 -0.087 0.000 2.335 56 I HA -0.313 nan 4.170 nan 0.000 0.251 56 I C 0.378 176.296 176.117 -0.332 0.000 1.129 56 I CA 2.714 63.852 61.300 -0.271 0.000 1.402 56 I CB 0.223 37.934 38.000 -0.482 0.000 1.069 56 I HN 0.544 8.704 8.210 -0.083 0.000 0.424 57 F N -3.786 116.192 119.950 0.047 0.000 2.695 57 F HA 0.139 nan 4.527 nan 0.000 0.303 57 F C -1.346 174.555 175.800 0.169 0.000 1.091 57 F CA -1.689 56.308 58.000 -0.004 0.000 1.300 57 F CB -0.110 38.880 39.000 -0.016 0.000 1.071 57 F HN -0.287 7.951 8.300 -0.065 0.022 0.578 58 Q N -3.688 116.310 119.800 0.330 0.000 2.453 58 Q HA -0.409 nan 4.340 nan 0.000 0.330 58 Q C -0.479 175.820 176.000 0.497 0.000 1.417 58 Q CA 1.071 57.083 55.803 0.349 0.000 0.902 58 Q CB -2.743 26.168 28.738 0.287 0.000 1.154 58 Q HN -0.476 7.734 8.270 0.221 0.193 0.395 59 I N -0.491 120.374 120.570 0.492 0.000 2.441 59 I HA -0.078 nan 4.170 nan 0.000 0.287 59 I C -0.670 175.736 176.117 0.481 0.000 1.049 59 I CA 0.037 61.618 61.300 0.470 0.000 1.381 59 I CB 0.841 39.075 38.000 0.390 0.000 1.409 59 I HN -0.325 8.153 8.210 0.447 0.000 0.523 60 N N 6.724 125.737 118.700 0.522 0.000 2.514 60 N HA 0.075 nan 4.740 nan 0.000 0.277 60 N C 0.950 176.691 175.510 0.386 0.000 1.126 60 N CA 0.387 53.703 53.050 0.443 0.000 0.978 60 N CB 1.440 40.158 38.487 0.384 0.000 1.106 60 N HN 0.277 8.983 8.380 0.543 0.000 0.461 61 S N 6.568 122.443 115.700 0.292 0.000 2.474 61 S HA -0.217 nan 4.470 nan 0.000 0.235 61 S C 0.916 175.483 174.600 -0.053 0.000 0.997 61 S CA 2.468 60.776 58.200 0.181 0.000 0.949 61 S CB 0.174 63.549 63.200 0.292 0.000 0.766 61 S HN 0.474 8.972 8.310 0.315 0.000 0.517 62 R N -0.134 120.227 120.500 -0.233 0.000 2.115 62 R HA -0.224 nan 4.340 nan 0.000 0.230 62 R C 1.223 177.011 176.300 -0.853 0.000 1.111 62 R CA 3.005 58.738 56.100 -0.613 0.000 0.976 62 R CB 0.643 30.386 30.300 -0.928 0.000 0.870 62 R HN -0.311 8.149 8.270 -0.137 -0.273 0.445 63 Y N -5.486 114.573 120.300 -0.400 0.000 2.572 63 Y HA 0.149 nan 4.550 nan 0.000 0.274 63 Y C 1.733 177.115 175.900 -0.864 0.000 1.135 63 Y CA 1.317 58.944 58.100 -0.790 0.000 1.230 63 Y CB 1.149 38.817 38.460 -1.321 0.000 1.293 63 Y HN -0.776 7.213 8.280 -0.452 0.020 0.501 64 W N -2.110 119.258 121.300 0.114 0.000 2.574 64 W HA 0.123 nan 4.660 nan 0.000 0.282 64 W C -0.212 176.304 176.519 -0.006 0.000 1.197 64 W CA 2.255 59.627 57.345 0.045 0.000 1.376 64 W CB 1.600 31.105 29.460 0.076 0.000 1.091 64 W HN -0.287 7.762 8.180 -0.218 0.000 0.569 65 c N -6.367 112.335 118.600 0.170 0.000 2.971 65 c HA 0.640 nan 4.570 nan 0.000 0.310 65 c C -1.773 172.313 174.090 -0.007 0.000 1.285 65 c CA -3.319 53.045 56.329 0.058 0.000 1.593 65 c CB 3.195 45.720 42.510 0.026 0.000 2.076 65 c HN -0.785 7.552 8.230 0.179 0.000 0.472 66 N N 0.987 119.667 118.700 -0.033 0.000 2.419 66 N HA 0.153 nan 4.740 nan 0.000 0.277 66 N C -0.492 174.985 175.510 -0.056 0.000 1.006 66 N CA -0.746 52.284 53.050 -0.033 0.000 0.923 66 N CB 2.316 40.795 38.487 -0.015 0.000 1.140 66 N HN 0.319 8.680 8.380 -0.031 0.000 0.488 67 D N 4.926 125.314 120.400 -0.021 0.000 2.503 67 D HA 0.098 nan 4.640 nan 0.000 0.218 67 D C 1.303 177.622 176.300 0.032 0.000 1.183 67 D CA -1.248 52.752 54.000 0.000 0.000 0.827 67 D CB 0.331 41.177 40.800 0.077 0.000 1.034 67 D HN 0.426 8.799 8.370 0.004 0.000 0.510 68 G N 1.894 110.705 108.800 0.018 0.000 2.412 68 G HA2 -0.402 nan 3.960 nan 0.000 0.252 68 G HA3 -0.402 nan 3.960 nan 0.000 0.252 68 G C 0.368 175.284 174.900 0.026 0.000 1.038 68 G CA 1.748 46.858 45.100 0.018 0.000 0.628 68 G HN 0.165 8.729 8.290 0.007 -0.270 0.531 69 K N -0.166 120.263 120.400 0.047 0.000 2.358 69 K HA 0.175 nan 4.320 nan 0.000 0.197 69 K C 0.037 176.673 176.600 0.061 0.000 1.025 69 K CA -0.183 56.136 56.287 0.053 0.000 1.104 69 K CB 0.925 33.463 32.500 0.064 0.000 0.855 69 K HN -0.468 7.821 8.250 0.063 -0.001 0.531 70 T N 5.024 119.607 114.554 0.049 0.000 2.743 70 T HA 0.428 nan 4.350 nan 0.000 0.293 70 T C -2.338 172.353 174.700 -0.015 0.000 0.945 70 T CA -1.081 61.034 62.100 0.025 0.000 1.030 70 T CB 0.126 68.998 68.868 0.007 0.000 0.912 70 T HN -0.728 7.647 8.240 0.044 -0.109 0.483 71 P HA -0.048 nan 4.420 nan 0.000 0.268 71 P C 0.521 177.785 177.300 -0.061 0.000 1.204 71 P CA -0.057 63.025 63.100 -0.030 0.000 0.768 71 P CB 0.371 32.059 31.700 -0.020 0.000 0.842 72 G N 2.328 111.097 108.800 -0.052 0.000 2.421 72 G HA2 -0.367 nan 3.960 nan 0.000 0.300 72 G HA3 -0.367 nan 3.960 nan 0.000 0.300 72 G C -1.102 173.734 174.900 -0.107 0.000 0.974 72 G CA 0.261 45.322 45.100 -0.064 0.000 1.062 72 G HN 0.333 8.602 8.290 -0.036 0.000 0.514 73 A N -2.317 120.436 122.820 -0.112 0.000 2.282 73 A HA 0.521 nan 4.320 nan 0.000 0.319 73 A C -0.926 176.579 177.584 -0.131 0.000 1.121 73 A CA -1.072 50.865 52.037 -0.167 0.000 0.836 73 A CB 2.027 20.939 19.000 -0.147 0.000 1.146 73 A HN -0.543 7.555 8.150 -0.080 0.003 0.494 74 V N -5.314 114.498 119.914 -0.171 0.000 3.113 74 V HA 0.302 nan 4.120 nan 0.000 0.316 74 V C -1.764 174.244 176.094 -0.142 0.000 1.125 74 V CA -1.958 60.265 62.300 -0.129 0.000 1.026 74 V CB 2.226 33.976 31.823 -0.122 0.000 1.080 74 V HN 0.465 8.393 8.190 -0.254 0.110 0.444 75 N N -0.065 118.565 118.700 -0.118 0.000 2.791 75 N HA 0.180 nan 4.740 nan 0.000 0.265 75 N C 0.438 175.783 175.510 -0.275 0.000 1.580 75 N CA -0.623 52.355 53.050 -0.120 0.000 0.809 75 N CB -0.194 38.270 38.487 -0.039 0.000 1.178 75 N HN -0.174 8.151 8.380 -0.092 0.000 0.499 76 A N 1.688 124.360 122.820 -0.247 0.000 1.972 76 A HA -0.160 nan 4.320 nan 0.000 0.219 76 A C 1.080 178.457 177.584 -0.345 0.000 1.169 76 A CA 2.830 54.704 52.037 -0.271 0.000 0.635 76 A CB -0.040 18.905 19.000 -0.090 0.000 0.810 76 A HN 0.793 8.702 8.150 -0.225 0.106 0.446 77 c N -5.948 112.598 118.600 -0.090 0.000 2.562 77 c HA -0.097 nan 4.570 nan 0.000 0.266 77 c C -0.216 173.847 174.090 -0.044 0.000 1.382 77 c CA 0.336 56.661 56.329 -0.006 0.000 1.742 77 c CB -1.870 40.722 42.510 0.137 0.000 1.812 77 c HN -0.170 7.958 8.230 0.038 0.125 0.559 78 H N -2.795 116.328 119.070 0.087 0.000 2.677 78 H HA -0.414 nan 4.556 nan 0.000 0.321 78 H C -1.648 173.705 175.328 0.042 0.000 1.171 78 H CA 0.670 56.748 56.048 0.051 0.000 1.139 78 H CB -2.554 27.234 29.762 0.043 0.000 1.515 78 H HN -0.249 7.669 8.280 -0.440 0.097 0.423 79 L N -2.032 119.240 121.223 0.081 0.000 2.409 79 L HA 0.310 nan 4.340 nan 0.000 0.262 79 L C -1.122 175.756 176.870 0.012 0.000 0.992 79 L CA -1.694 53.178 54.840 0.052 0.000 0.817 79 L CB 4.941 47.029 42.059 0.050 0.000 1.350 79 L HN -0.186 8.388 8.230 0.045 -0.318 0.411 80 S N 1.443 117.138 115.700 -0.008 0.000 2.580 80 S HA 0.272 nan 4.470 nan 0.000 0.274 80 S C 1.212 175.745 174.600 -0.111 0.000 1.329 80 S CA -0.345 57.826 58.200 -0.049 0.000 1.036 80 S CB 0.752 63.930 63.200 -0.037 0.000 0.919 80 S HN 0.140 8.453 8.310 0.005 0.000 0.515 81 c N 7.628 126.087 118.600 -0.235 0.000 2.419 81 c HA -0.188 nan 4.570 nan 0.000 0.283 81 c C 2.277 176.137 174.090 -0.383 0.000 1.373 81 c CA 2.447 58.480 56.329 -0.494 0.000 1.781 81 c CB -2.286 39.517 42.510 -1.179 0.000 1.886 81 c HN 0.771 8.773 8.230 -0.217 0.097 0.520 82 S N 1.043 116.621 115.700 -0.204 0.000 2.383 82 S HA -0.287 nan 4.470 nan 0.000 0.229 82 S C 1.340 175.922 174.600 -0.030 0.000 1.030 82 S CA 3.137 61.291 58.200 -0.077 0.000 1.002 82 S CB -0.390 62.789 63.200 -0.036 0.000 0.829 82 S HN -0.317 7.847 8.310 -0.177 0.040 0.467 83 A N 0.571 123.372 122.820 -0.032 0.000 2.024 83 A HA -0.159 nan 4.320 nan 0.000 0.220 83 A C 1.837 179.436 177.584 0.024 0.000 1.164 83 A CA 2.514 54.553 52.037 0.002 0.000 0.643 83 A CB -0.581 18.424 19.000 0.008 0.000 0.806 83 A HN -0.371 7.626 8.150 -0.054 0.121 0.451 84 L N -4.552 116.686 121.223 0.024 0.000 2.627 84 L HA -0.067 nan 4.340 nan 0.000 0.232 84 L C -0.365 176.569 176.870 0.107 0.000 1.150 84 L CA 0.368 55.256 54.840 0.081 0.000 0.917 84 L CB -0.651 41.486 42.059 0.131 0.000 1.104 84 L HN -0.599 7.462 8.230 -0.024 0.154 0.445 85 L N -4.811 116.462 121.223 0.085 0.000 2.906 85 L HA 0.216 nan 4.340 nan 0.000 0.255 85 L C -0.066 176.843 176.870 0.065 0.000 1.166 85 L CA -1.270 53.629 54.840 0.098 0.000 0.977 85 L CB -0.022 42.109 42.059 0.121 0.000 1.313 85 L HN -0.524 7.557 8.230 0.055 0.182 0.549 86 Q N 0.011 119.843 119.800 0.052 0.000 2.382 86 Q HA -0.075 nan 4.340 nan 0.000 0.229 86 Q C -0.464 175.566 176.000 0.049 0.000 1.006 86 Q CA 0.214 56.042 55.803 0.041 0.000 0.916 86 Q CB 0.498 29.257 28.738 0.034 0.000 1.235 86 Q HN -0.954 7.289 8.270 0.053 0.059 0.512 87 D N -1.175 119.245 120.400 0.032 0.000 2.194 87 D HA -0.111 nan 4.640 nan 0.000 0.204 87 D C 0.196 176.545 176.300 0.082 0.000 0.964 87 D CA 1.704 55.720 54.000 0.026 0.000 0.846 87 D CB 0.232 41.011 40.800 -0.035 0.000 0.962 87 D HN 0.303 8.684 8.370 0.019 0.000 0.490 88 N N -0.065 118.672 118.700 0.063 0.000 2.401 88 N HA -0.044 nan 4.740 nan 0.000 0.255 88 N C 0.962 176.515 175.510 0.071 0.000 1.110 88 N CA -0.250 52.844 53.050 0.074 0.000 0.949 88 N CB 0.385 38.894 38.487 0.038 0.000 1.110 88 N HN -0.348 8.034 8.380 0.040 0.022 0.490 89 V N 0.599 120.562 119.914 0.082 0.000 3.592 89 V HA 0.156 nan 4.120 nan 0.000 0.272 89 V C 0.711 176.800 176.094 -0.007 0.000 1.228 89 V CA -0.000 62.307 62.300 0.012 0.000 1.173 89 V CB -1.513 30.253 31.823 -0.094 0.000 0.873 89 V HN 0.419 8.687 8.190 0.130 0.000 0.476 90 A N 1.385 124.204 122.820 -0.002 0.000 1.892 90 A HA -0.432 nan 4.320 nan 0.000 0.218 90 A C 1.473 179.048 177.584 -0.014 0.000 1.188 90 A CA 3.757 55.783 52.037 -0.019 0.000 0.631 90 A CB -0.720 18.273 19.000 -0.011 0.000 0.822 90 A HN 0.457 8.905 8.150 0.013 -0.290 0.447 91 D N -1.552 118.853 120.400 0.008 0.000 2.117 91 D HA -0.244 nan 4.640 nan 0.000 0.198 91 D C 1.867 178.190 176.300 0.037 0.000 0.982 91 D CA 3.123 57.135 54.000 0.020 0.000 0.828 91 D CB -0.474 40.344 40.800 0.029 0.000 0.967 91 D HN 0.088 8.466 8.370 0.014 0.000 0.464 92 A N -0.262 122.595 122.820 0.061 0.000 1.933 92 A HA -0.201 nan 4.320 nan 0.000 0.218 92 A C 2.229 179.909 177.584 0.160 0.000 1.175 92 A CA 2.900 55.020 52.037 0.138 0.000 0.628 92 A CB -0.479 18.593 19.000 0.119 0.000 0.814 92 A HN -0.056 8.121 8.150 0.046 0.000 0.444 93 V N -0.942 119.011 119.914 0.065 0.000 2.358 93 V HA -0.423 nan 4.120 nan 0.000 0.246 93 V C 1.894 177.865 176.094 -0.205 0.000 1.047 93 V CA 4.243 66.487 62.300 -0.093 0.000 1.035 93 V CB -1.054 30.677 31.823 -0.153 0.000 0.658 93 V HN 0.240 8.443 8.190 0.036 0.008 0.452 94 A N -1.289 121.458 122.820 -0.123 0.000 1.972 94 A HA -0.320 nan 4.320 nan 0.000 0.219 94 A C 1.864 179.393 177.584 -0.092 0.000 1.169 94 A CA 3.313 55.277 52.037 -0.120 0.000 0.635 94 A CB -0.862 18.107 19.000 -0.052 0.000 0.810 94 A HN 0.008 8.114 8.150 -0.073 0.000 0.446 95 c N -2.170 116.406 118.600 -0.039 0.000 2.475 95 c HA -0.191 nan 4.570 nan 0.000 0.279 95 c C 1.624 175.658 174.090 -0.092 0.000 1.322 95 c CA 2.086 58.409 56.329 -0.010 0.000 1.734 95 c CB -1.989 40.561 42.510 0.068 0.000 2.005 95 c HN -0.162 7.964 8.230 -0.012 0.096 0.495 96 A N 0.697 123.448 122.820 -0.114 0.000 1.933 96 A HA -0.372 nan 4.320 nan 0.000 0.218 96 A C 1.721 179.231 177.584 -0.122 0.000 1.175 96 A CA 3.442 55.396 52.037 -0.138 0.000 0.628 96 A CB -0.849 17.806 19.000 -0.575 0.000 0.814 96 A HN 0.263 8.362 8.150 -0.086 0.000 0.444 97 K N -2.283 117.953 120.400 -0.272 0.000 2.057 97 K HA -0.331 nan 4.320 nan 0.000 0.207 97 K C 2.968 179.577 176.600 0.016 0.000 1.049 97 K CA 2.896 59.021 56.287 -0.271 0.000 0.931 97 K CB -0.078 32.041 32.500 -0.634 0.000 0.714 97 K HN -0.216 7.828 8.250 -0.334 0.005 0.440 98 R N -0.456 120.021 120.500 -0.038 0.000 2.081 98 R HA -0.221 nan 4.340 nan 0.000 0.235 98 R C 2.580 178.827 176.300 -0.088 0.000 1.131 98 R CA 2.365 58.477 56.100 0.019 0.000 0.960 98 R CB -0.773 29.567 30.300 0.065 0.000 0.856 98 R HN -0.733 7.399 8.270 -0.085 0.087 0.436 99 V N -0.264 119.410 119.914 -0.401 0.000 2.332 99 V HA -0.340 nan 4.120 nan 0.000 0.248 99 V C 2.186 178.076 176.094 -0.338 0.000 1.055 99 V CA 4.238 66.028 62.300 -0.850 0.000 1.038 99 V CB -0.459 30.659 31.823 -1.175 0.000 0.651 99 V HN -0.077 7.830 8.190 -0.352 0.072 0.450 100 V N -6.525 113.348 119.914 -0.068 0.000 3.510 100 V HA -0.115 nan 4.120 nan 0.000 0.270 100 V C 0.964 177.087 176.094 0.048 0.000 1.201 100 V CA 1.911 64.228 62.300 0.029 0.000 1.166 100 V CB -1.518 30.410 31.823 0.175 0.000 0.825 100 V HN -0.358 7.843 8.190 0.018 0.000 0.484 101 R N -1.985 118.559 120.500 0.073 0.000 2.299 101 R HA -0.064 nan 4.340 nan 0.000 0.197 101 R C 0.342 176.663 176.300 0.036 0.000 0.971 101 R CA 0.932 57.072 56.100 0.066 0.000 1.030 101 R CB -0.069 30.296 30.300 0.108 0.000 0.932 101 R HN -0.491 7.636 8.270 0.065 0.181 0.477 102 D N 0.906 121.325 120.400 0.032 0.000 2.329 102 D HA 0.258 nan 4.640 nan 0.000 0.246 102 D C -0.724 175.567 176.300 -0.014 0.000 1.111 102 D CA -1.286 52.732 54.000 0.031 0.000 0.941 102 D CB 0.194 41.038 40.800 0.073 0.000 1.169 102 D HN -0.934 7.393 8.370 0.017 0.054 0.441 103 P HA -0.234 nan 4.420 nan 0.000 0.217 103 P C 0.326 177.595 177.300 -0.051 0.000 1.158 103 P CA 2.212 65.293 63.100 -0.033 0.000 0.887 103 P CB 0.171 31.855 31.700 -0.028 0.000 0.792 104 Q N -2.970 116.795 119.800 -0.059 0.000 2.226 104 Q HA -0.144 nan 4.340 nan 0.000 0.204 104 Q C 0.987 176.919 176.000 -0.114 0.000 0.975 104 Q CA 0.966 56.724 55.803 -0.075 0.000 0.866 104 Q CB 0.336 29.026 28.738 -0.081 0.000 0.915 104 Q HN 0.142 8.380 8.270 -0.053 0.000 0.440 105 G N -1.359 107.368 108.800 -0.122 0.000 2.574 105 G HA2 -0.455 nan 3.960 nan 0.000 0.286 105 G HA3 -0.455 nan 3.960 nan 0.000 0.286 105 G C 0.327 175.098 174.900 -0.215 0.000 1.212 105 G CA 0.937 45.942 45.100 -0.159 0.000 0.979 105 G HN -0.288 7.911 8.290 -0.095 0.034 0.557 106 I N 4.650 124.995 120.570 -0.375 0.000 2.567 106 I HA -0.195 nan 4.170 nan 0.000 0.257 106 I C 1.095 176.999 176.117 -0.355 0.000 1.184 106 I CA 0.871 61.850 61.300 -0.534 0.000 1.451 106 I CB 0.027 37.274 38.000 -1.254 0.000 1.089 106 I HN 0.274 8.228 8.210 -0.426 0.000 0.441 107 R N -0.534 119.807 120.500 -0.264 0.000 2.285 107 R HA -0.326 nan 4.340 nan 0.000 0.213 107 R C 1.584 177.912 176.300 0.047 0.000 1.068 107 R CA 2.762 58.873 56.100 0.018 0.000 1.004 107 R CB -0.718 29.604 30.300 0.036 0.000 0.873 107 R HN -0.325 7.720 8.270 -0.299 0.045 0.467 108 A N -0.167 122.603 122.820 -0.085 0.000 1.978 108 A HA -0.185 nan 4.320 nan 0.000 0.220 108 A C 0.237 177.730 177.584 -0.151 0.000 1.170 108 A CA 1.839 53.747 52.037 -0.214 0.000 0.636 108 A CB -0.229 18.466 19.000 -0.509 0.000 0.810 108 A HN -0.479 7.535 8.150 -0.139 0.053 0.448 109 W N -1.678 119.642 121.300 0.033 0.000 2.332 109 W HA 0.031 nan 4.660 nan 0.000 0.306 109 W C 0.577 177.186 176.519 0.150 0.000 1.149 109 W CA 0.363 57.770 57.345 0.102 0.000 1.271 109 W CB 0.183 29.713 29.460 0.117 0.000 1.243 109 W HN -0.670 7.694 8.180 0.350 0.027 0.459 110 V N 5.690 125.781 119.914 0.296 0.000 2.407 110 V HA -0.499 nan 4.120 nan 0.000 0.248 110 V C 1.275 177.477 176.094 0.180 0.000 1.055 110 V CA 3.825 66.245 62.300 0.200 0.000 1.049 110 V CB -0.725 31.173 31.823 0.126 0.000 0.662 110 V HN 0.702 9.044 8.190 0.253 0.000 0.455 111 A N -0.949 122.001 122.820 0.217 0.000 1.972 111 A HA -0.258 nan 4.320 nan 0.000 0.219 111 A C 1.193 178.823 177.584 0.076 0.000 1.169 111 A CA 2.999 55.109 52.037 0.123 0.000 0.635 111 A CB -0.735 18.372 19.000 0.178 0.000 0.810 111 A HN 0.042 8.353 8.150 0.284 0.010 0.446 112 W N -1.231 120.101 121.300 0.055 0.000 2.358 112 W HA -0.441 nan 4.660 nan 0.000 0.303 112 W C 1.021 177.520 176.519 -0.035 0.000 1.208 112 W CA 4.918 62.261 57.345 -0.003 0.000 1.274 112 W CB -0.073 29.398 29.460 0.017 0.000 1.138 112 W HN -0.474 7.857 8.180 0.451 0.120 0.515 113 R N -3.132 117.367 120.500 -0.002 0.000 2.073 113 R HA -0.434 nan 4.340 nan 0.000 0.234 113 R C 1.884 178.014 176.300 -0.283 0.000 1.134 113 R CA 3.488 59.480 56.100 -0.179 0.000 0.952 113 R CB -0.626 29.701 30.300 0.045 0.000 0.850 113 R HN -0.644 7.794 8.270 0.280 0.000 0.433 114 N N -2.394 116.184 118.700 -0.205 0.000 2.106 114 N HA -0.148 nan 4.740 nan 0.000 0.188 114 N C 1.490 176.785 175.510 -0.359 0.000 1.029 114 N CA 2.641 55.548 53.050 -0.238 0.000 0.848 114 N CB 0.324 38.694 38.487 -0.195 0.000 1.007 114 N HN -0.368 7.943 8.380 -0.115 0.000 0.423 115 R N -3.781 116.436 120.500 -0.471 0.000 2.437 115 R HA 0.426 nan 4.340 nan 0.000 0.257 115 R C 0.901 176.927 176.300 -0.458 0.000 0.927 115 R CA 0.491 56.228 56.100 -0.604 0.000 1.078 115 R CB -0.074 29.485 30.300 -1.234 0.000 1.161 115 R HN 0.212 8.231 8.270 -0.418 0.000 0.529 116 c N -1.523 116.735 118.600 -0.571 0.000 2.683 116 c HA 0.254 nan 4.570 nan 0.000 0.491 116 c C -0.795 172.858 174.090 -0.729 0.000 1.342 116 c CA 0.267 56.249 56.329 -0.578 0.000 2.476 116 c CB 1.673 43.758 42.510 -0.709 0.000 3.150 116 c HN 0.190 8.003 8.230 -0.695 0.000 0.551 117 Q N 2.206 121.264 119.800 -1.236 0.000 2.286 117 Q HA -0.344 nan 4.340 nan 0.000 0.290 117 Q C -1.121 174.640 176.000 -0.398 0.000 1.049 117 Q CA 2.113 57.327 55.803 -0.982 0.000 0.923 117 Q CB 0.470 28.587 28.738 -1.036 0.000 1.183 117 Q HN -0.192 7.205 8.270 -1.454 0.000 0.383 118 N N 0.652 119.231 118.700 -0.202 0.000 2.741 118 N HA -0.375 nan 4.740 nan 0.000 0.251 118 N C -0.840 174.618 175.510 -0.086 0.000 1.112 118 N CA 1.110 54.099 53.050 -0.101 0.000 0.750 118 N CB -0.542 37.890 38.487 -0.092 0.000 1.119 118 N HN 0.390 8.681 8.380 -0.148 0.000 0.561 119 R N -1.604 118.841 120.500 -0.091 0.000 2.856 119 R HA 0.216 nan 4.340 nan 0.000 0.258 119 R C -1.104 175.205 176.300 0.015 0.000 1.066 119 R CA -1.781 54.293 56.100 -0.043 0.000 1.045 119 R CB 1.610 31.881 30.300 -0.050 0.000 1.178 119 R HN -0.551 7.605 8.270 -0.125 0.040 0.499 120 D N 1.445 121.865 120.400 0.033 0.000 2.402 120 D HA 0.059 nan 4.640 nan 0.000 0.235 120 D C 0.827 177.190 176.300 0.106 0.000 1.226 120 D CA -0.284 53.747 54.000 0.052 0.000 0.918 120 D CB -0.295 40.521 40.800 0.026 0.000 1.043 120 D HN 0.138 8.519 8.370 0.019 0.000 0.506 121 V N 0.060 120.073 119.914 0.166 0.000 3.596 121 V HA 0.255 nan 4.120 nan 0.000 0.289 121 V C 1.193 177.464 176.094 0.295 0.000 1.336 121 V CA -0.500 62.004 62.300 0.339 0.000 1.137 121 V CB -0.832 31.193 31.823 0.336 0.000 0.966 121 V HN 0.023 8.291 8.190 0.130 0.000 0.428 122 R N 1.822 122.407 120.500 0.143 0.000 2.105 122 R HA -0.390 nan 4.340 nan 0.000 0.239 122 R C 1.649 177.987 176.300 0.064 0.000 1.135 122 R CA 3.599 59.760 56.100 0.101 0.000 0.967 122 R CB -0.138 30.196 30.300 0.057 0.000 0.861 122 R HN -0.446 8.016 8.270 0.109 -0.127 0.442 123 Q N -1.630 118.152 119.800 -0.029 0.000 2.197 123 Q HA -0.274 nan 4.340 nan 0.000 0.207 123 Q C 2.773 178.690 176.000 -0.137 0.000 0.984 123 Q CA 2.646 58.365 55.803 -0.140 0.000 0.869 123 Q CB -0.976 27.592 28.738 -0.283 0.000 0.906 123 Q HN 0.217 8.449 8.270 -0.030 0.019 0.426 124 Y N -1.243 119.108 120.300 0.084 0.000 2.352 124 Y HA -0.265 nan 4.550 nan 0.000 0.292 124 Y C 1.948 177.889 175.900 0.068 0.000 1.136 124 Y CA 3.008 61.167 58.100 0.098 0.000 1.227 124 Y CB 0.243 38.786 38.460 0.137 0.000 0.991 124 Y HN -0.410 7.881 8.280 0.065 0.028 0.545 125 V N -8.269 111.757 119.914 0.186 0.000 3.528 125 V HA 0.234 nan 4.120 nan 0.000 0.294 125 V C -0.570 175.564 176.094 0.065 0.000 1.404 125 V CA -2.209 60.159 62.300 0.113 0.000 1.065 125 V CB -0.705 31.186 31.823 0.114 0.000 0.904 125 V HN -0.517 7.759 8.190 0.186 0.026 0.435 126 Q N 3.429 123.259 119.800 0.049 0.000 2.289 126 Q HA -0.036 nan 4.340 nan 0.000 0.273 126 Q C 1.743 177.755 176.000 0.019 0.000 1.029 126 Q CA 0.991 56.810 55.803 0.027 0.000 0.896 126 Q CB -0.152 28.592 28.738 0.011 0.000 1.182 126 Q HN -0.727 7.411 8.270 0.051 0.163 0.385 127 G N 3.757 112.567 108.800 0.017 0.000 2.184 127 G HA2 -0.363 nan 3.960 nan 0.000 0.264 127 G HA3 -0.363 nan 3.960 nan 0.000 0.264 127 G C 0.132 175.039 174.900 0.012 0.000 0.975 127 G CA 0.794 45.902 45.100 0.012 0.000 0.642 127 G HN 0.631 8.933 8.290 0.019 0.000 0.536 128 c N 0.056 118.665 118.600 0.016 0.000 2.618 128 c HA 0.134 nan 4.570 nan 0.000 0.264 128 c C 0.678 174.774 174.090 0.010 0.000 1.334 128 c CA -0.830 55.506 56.329 0.011 0.000 1.731 128 c CB -0.410 42.107 42.510 0.011 0.000 1.852 128 c HN -0.370 7.815 8.230 0.022 0.058 0.566 129 G N -0.954 107.854 108.800 0.014 0.000 2.198 129 G HA2 -0.421 nan 3.960 nan 0.000 0.257 129 G HA3 -0.421 nan 3.960 nan 0.000 0.257 129 G C -0.619 174.289 174.900 0.014 0.000 1.042 129 G CA 0.647 45.755 45.100 0.013 0.000 0.791 129 G HN 0.142 8.397 8.290 0.016 0.045 0.502 130 V N 0.000 119.926 119.914 0.020 0.000 2.409 130 V HA 0.000 nan 4.120 nan 0.000 0.244 130 V CA 0.000 62.314 62.300 0.023 0.000 1.235 130 V CB 0.000 31.838 31.823 0.026 0.000 1.184 130 V HN 0.000 8.204 8.190 0.023 0.000 0.556