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 1tdy_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRWWcNDGKT 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 0.000 176.593 176.600 -0.011 0.000 0.988 1 K CA 0.000 56.247 56.287 -0.067 0.000 0.838 1 K CB 0.000 32.388 32.500 -0.186 0.000 1.064 2 V N 4.745 124.647 119.914 -0.021 0.000 2.347 2 V HA 0.428 4.551 4.120 0.005 0.000 0.280 2 V C -0.277 175.841 176.094 0.040 0.000 1.021 2 V CA -0.605 61.737 62.300 0.072 0.000 0.847 2 V CB 0.405 32.261 31.823 0.055 0.000 0.990 2 V HN 0.559 nan 8.190 nan 0.000 0.444 3 F N 2.571 122.524 119.950 0.004 0.000 2.459 3 F HA 0.274 4.803 4.527 0.004 0.000 0.346 3 F C 1.194 176.963 175.800 -0.051 0.000 1.128 3 F CA 0.025 57.993 58.000 -0.053 0.000 1.268 3 F CB 0.578 39.498 39.000 -0.132 0.000 1.161 3 F HN 0.479 nan 8.300 nan 0.000 0.583 4 E N 1.949 122.204 120.200 0.091 0.000 2.349 4 E HA 0.136 4.490 4.350 0.005 0.000 0.262 4 E C 1.068 177.619 176.600 -0.081 0.000 1.088 4 E CA -0.552 55.867 56.400 0.032 0.000 0.899 4 E CB 1.110 30.816 29.700 0.010 0.000 1.044 4 E HN 0.572 nan 8.360 nan 0.000 0.420 5 R N 1.337 121.760 120.500 -0.129 0.000 2.097 5 R HA -0.192 4.151 4.340 0.005 0.000 0.236 5 R C 1.837 178.025 176.300 -0.186 0.000 1.135 5 R CA 2.143 58.072 56.100 -0.284 0.000 0.934 5 R CB -0.370 29.907 30.300 -0.039 0.000 0.846 5 R HN 0.609 nan 8.270 nan 0.000 0.431 6 c N 0.515 119.074 118.600 -0.069 0.000 2.464 6 c HA 0.016 4.590 4.570 0.005 0.000 0.278 6 c C 2.473 176.548 174.090 -0.025 0.000 1.375 6 c CA 0.472 56.779 56.329 -0.038 0.000 1.761 6 c CB -0.657 41.847 42.510 -0.010 0.000 1.944 6 c HN 0.661 nan 8.230 nan 0.000 0.509 7 E N 0.850 121.049 120.200 -0.002 0.000 2.051 7 E HA -0.252 4.101 4.350 0.005 0.000 0.192 7 E C 2.047 178.709 176.600 0.102 0.000 0.991 7 E CA 1.234 57.672 56.400 0.063 0.000 0.799 7 E CB -0.194 29.560 29.700 0.089 0.000 0.748 7 E HN 0.495 nan 8.360 nan 0.000 0.449 8 L N 0.882 122.114 121.223 0.015 0.000 2.056 8 L HA -0.036 4.307 4.340 0.005 0.000 0.207 8 L C 2.313 179.061 176.870 -0.204 0.000 1.078 8 L CA 2.119 56.802 54.840 -0.260 0.000 0.749 8 L CB -0.765 40.934 42.059 -0.600 0.000 0.901 8 L HN 0.207 nan 8.230 nan 0.000 0.433 9 A N -0.282 122.455 122.820 -0.138 0.000 1.883 9 A HA -0.239 4.084 4.320 0.005 0.000 0.217 9 A C 2.437 179.997 177.584 -0.041 0.000 1.186 9 A CA 1.959 53.955 52.037 -0.068 0.000 0.624 9 A CB -0.577 18.408 19.000 -0.026 0.000 0.822 9 A HN 0.503 nan 8.150 nan 0.000 0.444 10 R N -1.104 119.381 120.500 -0.025 0.000 2.092 10 R HA -0.075 4.268 4.340 0.005 0.000 0.231 10 R C 2.256 178.546 176.300 -0.017 0.000 1.119 10 R CA 1.707 57.801 56.100 -0.010 0.000 0.970 10 R CB -0.673 29.629 30.300 0.003 0.000 0.864 10 R HN 0.550 nan 8.270 nan 0.000 0.440 11 T N 1.640 116.182 114.554 -0.019 0.000 2.746 11 T HA -0.074 4.280 4.350 0.005 0.000 0.267 11 T C 1.872 176.524 174.700 -0.079 0.000 1.039 11 T CA 0.987 63.073 62.100 -0.023 0.000 1.142 11 T CB -0.104 68.777 68.868 0.020 0.000 0.866 11 T HN 0.135 nan 8.240 nan 0.000 0.444 12 L N 0.788 121.938 121.223 -0.122 0.000 2.141 12 L HA -0.055 4.288 4.340 0.005 0.000 0.209 12 L C 2.751 179.557 176.870 -0.107 0.000 1.094 12 L CA 1.167 55.917 54.840 -0.149 0.000 0.763 12 L CB -0.487 41.477 42.059 -0.158 0.000 0.908 12 L HN 0.222 nan 8.230 nan 0.000 0.437 13 K N 0.745 121.113 120.400 -0.054 0.000 2.026 13 K HA -0.229 4.095 4.320 0.005 0.000 0.208 13 K C 2.310 178.895 176.600 -0.026 0.000 1.048 13 K CA 1.423 57.697 56.287 -0.021 0.000 0.929 13 K CB -0.081 32.419 32.500 -0.001 0.000 0.713 13 K HN 0.133 nan 8.250 nan 0.000 0.439 14 R N 0.512 120.995 120.500 -0.028 0.000 2.127 14 R HA -0.045 4.299 4.340 0.005 0.000 0.238 14 R C 1.973 178.251 176.300 -0.037 0.000 1.134 14 R CA 1.090 57.177 56.100 -0.023 0.000 0.975 14 R CB -0.091 30.199 30.300 -0.017 0.000 0.865 14 R HN 0.261 nan 8.270 nan 0.000 0.447 15 L N -0.383 120.801 121.223 -0.066 0.000 2.612 15 L HA 0.180 4.524 4.340 0.005 0.000 0.230 15 L C 0.891 177.691 176.870 -0.116 0.000 1.140 15 L CA 0.429 55.213 54.840 -0.093 0.000 0.896 15 L CB 0.443 42.428 42.059 -0.124 0.000 1.065 15 L HN 0.494 nan 8.230 nan 0.000 0.447 16 G N -0.445 108.310 108.800 -0.076 0.000 2.137 16 G HA2 -0.277 3.687 3.960 0.005 0.000 0.237 16 G HA3 -0.277 3.687 3.960 0.005 0.000 0.237 16 G C 0.771 175.649 174.900 -0.036 0.000 1.002 16 G CA 0.155 45.235 45.100 -0.033 0.000 0.702 16 G HN 0.151 nan 8.290 nan 0.000 0.515 17 M N 0.156 119.683 119.600 -0.122 0.000 2.506 17 M HA 0.129 4.612 4.480 0.005 0.000 0.260 17 M C 0.868 177.254 176.300 0.144 0.000 1.104 17 M CA 0.351 55.546 55.300 -0.175 0.000 1.112 17 M CB -0.469 31.780 32.600 -0.585 0.000 1.401 17 M HN 0.282 nan 8.290 nan 0.000 0.473 18 D N 0.972 121.452 120.400 0.133 0.000 2.342 18 D HA 0.343 4.987 4.640 0.005 0.000 0.260 18 D C 1.128 177.542 176.300 0.190 0.000 1.278 18 D CA 1.159 55.272 54.000 0.188 0.000 0.910 18 D CB 0.162 41.031 40.800 0.115 0.000 1.079 18 D HN 0.539 nan 8.370 nan 0.000 0.496 19 G N 3.524 112.458 108.800 0.222 0.000 2.157 19 G HA2 -0.322 3.641 3.960 0.005 0.000 0.248 19 G HA3 -0.322 3.641 3.960 0.005 0.000 0.248 19 G C 0.190 175.183 174.900 0.155 0.000 0.979 19 G CA 0.081 45.267 45.100 0.143 0.000 0.650 19 G HN 0.584 nan 8.290 nan 0.000 0.529 20 Y N 2.244 122.652 120.300 0.180 0.000 2.650 20 Y HA 0.386 4.939 4.550 0.005 0.000 0.331 20 Y C 1.442 177.421 175.900 0.132 0.000 1.165 20 Y CA 0.241 58.436 58.100 0.159 0.000 1.473 20 Y CB 0.407 38.988 38.460 0.202 0.000 1.224 20 Y HN 0.312 nan 8.280 nan 0.000 0.533 21 R N 4.144 124.359 120.500 -0.475 0.000 3.502 21 R HA -0.209 4.134 4.340 0.005 0.000 0.266 21 R C 1.002 177.221 176.300 -0.136 0.000 1.077 21 R CA 0.952 56.875 56.100 -0.295 0.000 0.718 21 R CB -2.208 27.952 30.300 -0.233 0.000 1.120 21 R HN 1.422 nan 8.270 nan 0.000 0.457 22 G N -0.796 107.952 108.800 -0.086 0.000 2.148 22 G HA2 -0.325 3.638 3.960 0.005 0.000 0.254 22 G HA3 -0.325 3.638 3.960 0.005 0.000 0.254 22 G C 0.255 175.119 174.900 -0.060 0.000 0.981 22 G CA 0.337 45.403 45.100 -0.057 0.000 0.670 22 G HN 0.426 nan 8.290 nan 0.000 0.528 23 I N 2.368 122.904 120.570 -0.056 0.000 2.312 23 I HA 0.380 4.553 4.170 0.005 0.000 0.290 23 I C 1.167 177.266 176.117 -0.031 0.000 1.008 23 I CA -0.333 60.858 61.300 -0.181 0.000 1.226 23 I CB 1.511 39.197 38.000 -0.522 0.000 1.371 23 I HN 0.317 nan 8.210 nan 0.000 0.468 24 S N 5.983 121.675 115.700 -0.013 0.000 2.584 24 S HA 0.199 4.672 4.470 0.005 0.000 0.270 24 S C 1.212 175.927 174.600 0.191 0.000 1.346 24 S CA -0.617 57.639 58.200 0.094 0.000 1.018 24 S CB 1.114 64.364 63.200 0.083 0.000 0.899 24 S HN 0.644 nan 8.310 nan 0.000 0.542 25 L N 1.239 122.612 121.223 0.250 0.000 2.079 25 L HA -0.164 4.179 4.340 0.005 0.000 0.210 25 L C 2.952 179.972 176.870 0.250 0.000 1.081 25 L CA 1.790 56.812 54.840 0.303 0.000 0.752 25 L CB -1.133 41.035 42.059 0.182 0.000 0.896 25 L HN 0.999 nan 8.230 nan 0.000 0.433 26 A N -0.208 122.728 122.820 0.193 0.000 1.940 26 A HA -0.230 4.094 4.320 0.005 0.000 0.219 26 A C 1.990 179.687 177.584 0.188 0.000 1.176 26 A CA 1.815 53.979 52.037 0.212 0.000 0.631 26 A CB -0.524 18.601 19.000 0.208 0.000 0.814 26 A HN 0.483 nan 8.150 nan 0.000 0.446 27 N N -1.113 117.674 118.700 0.145 0.000 2.142 27 N HA -0.162 4.581 4.740 0.005 0.000 0.186 27 N C 1.598 177.145 175.510 0.061 0.000 1.023 27 N CA 1.365 54.494 53.050 0.133 0.000 0.852 27 N CB -0.383 38.123 38.487 0.033 0.000 0.998 27 N HN 0.778 nan 8.380 nan 0.000 0.424 28 W N 1.020 122.335 121.300 0.026 0.000 2.402 28 W HA 0.034 4.697 4.660 0.004 0.000 0.286 28 W C 2.353 178.893 176.519 0.034 0.000 1.221 28 W CA 0.122 57.453 57.345 -0.022 0.000 1.257 28 W CB -0.068 29.373 29.460 -0.031 0.000 1.120 28 W HN 0.006 nan 8.180 nan 0.000 0.551 29 M N -0.983 118.760 119.600 0.238 0.000 2.156 29 M HA -0.163 4.320 4.480 0.005 0.000 0.264 29 M C 2.219 178.477 176.300 -0.069 0.000 1.067 29 M CA 1.098 56.478 55.300 0.133 0.000 1.131 29 M CB -1.881 30.805 32.600 0.144 0.000 1.368 29 M HN 0.162 nan 8.290 nan 0.000 0.416 30 c N 0.799 119.212 118.600 -0.311 0.000 2.413 30 c HA -0.180 4.394 4.570 0.005 0.000 0.276 30 c C 2.828 176.899 174.090 -0.032 0.000 1.248 30 c CA 1.013 57.019 56.329 -0.538 0.000 1.742 30 c CB -1.249 41.075 42.510 -0.310 0.000 2.017 30 c HN 0.521 nan 8.230 nan 0.000 0.481 31 L N 2.016 123.305 121.223 0.109 0.000 1.994 31 L HA 0.064 4.407 4.340 0.005 0.000 0.208 31 L C 2.680 179.593 176.870 0.071 0.000 1.071 31 L CA 2.734 57.644 54.840 0.117 0.000 0.745 31 L CB -1.100 40.946 42.059 -0.023 0.000 0.892 31 L HN 0.333 nan 8.230 nan 0.000 0.431 32 A N -0.740 122.155 122.820 0.124 0.000 1.940 32 A HA -0.256 4.067 4.320 0.005 0.000 0.219 32 A C 2.456 179.942 177.584 -0.164 0.000 1.176 32 A CA 1.981 54.032 52.037 0.023 0.000 0.631 32 A CB -0.675 18.346 19.000 0.034 0.000 0.814 32 A HN 0.523 nan 8.150 nan 0.000 0.446 33 K N -1.276 118.922 120.400 -0.337 0.000 2.002 33 K HA -0.194 4.130 4.320 0.005 0.000 0.209 33 K C 1.772 177.924 176.600 -0.746 0.000 1.048 33 K CA 1.816 57.557 56.287 -0.909 0.000 0.930 33 K CB -0.276 31.657 32.500 -0.946 0.000 0.714 33 K HN 0.699 nan 8.250 nan 0.000 0.438 34 W N 1.133 122.327 121.300 -0.177 0.000 2.658 34 W HA 0.001 4.663 4.660 0.003 0.000 0.263 34 W C 2.174 178.658 176.519 -0.059 0.000 1.274 34 W CA -0.283 57.003 57.345 -0.099 0.000 1.343 34 W CB 0.328 29.748 29.460 -0.066 0.000 1.106 34 W HN 0.125 nan 8.180 nan 0.000 0.615 35 E N -0.261 119.994 120.200 0.092 0.000 2.051 35 E HA -0.104 4.250 4.350 0.005 0.000 0.189 35 E C 2.005 178.624 176.600 0.033 0.000 0.979 35 E CA 1.793 58.248 56.400 0.090 0.000 0.803 35 E CB -0.397 29.349 29.700 0.077 0.000 0.761 35 E HN 0.292 nan 8.360 nan 0.000 0.451 36 S N -2.308 113.356 115.700 -0.060 0.000 2.728 36 S HA 0.305 4.778 4.470 0.005 0.000 0.257 36 S C 1.298 175.815 174.600 -0.139 0.000 1.060 36 S CA 0.494 58.655 58.200 -0.065 0.000 1.126 36 S CB 0.968 64.141 63.200 -0.046 0.000 1.099 36 S HN 0.234 nan 8.310 nan 0.000 0.617 37 G N 1.429 110.046 108.800 -0.306 0.000 2.249 37 G HA2 -0.299 3.665 3.960 0.005 0.000 0.273 37 G HA3 -0.299 3.665 3.960 0.005 0.000 0.273 37 G C 0.213 174.932 174.900 -0.302 0.000 1.036 37 G CA 0.086 44.920 45.100 -0.443 0.000 0.824 37 G HN 0.935 nan 8.290 nan 0.000 0.504 38 Y N -3.096 117.137 120.300 -0.111 0.000 3.929 38 Y HA -0.192 4.362 4.550 0.006 0.000 0.225 38 Y C 0.763 176.666 175.900 0.005 0.000 1.200 38 Y CA 0.503 58.547 58.100 -0.092 0.000 1.791 38 Y CB -2.225 36.215 38.460 -0.033 0.000 1.561 38 Y HN 0.763 nan 8.280 nan 0.000 0.657 39 N N 0.560 119.307 118.700 0.078 0.000 2.446 39 N HA 0.327 5.070 4.740 0.005 0.000 0.265 39 N C 0.932 176.479 175.510 0.063 0.000 0.975 39 N CA 0.213 53.314 53.050 0.084 0.000 0.928 39 N CB 1.252 39.763 38.487 0.039 0.000 1.160 39 N HN 0.202 nan 8.380 nan 0.000 0.495 40 T N 1.244 115.856 114.554 0.098 0.000 2.995 40 T HA -0.019 4.334 4.350 0.005 0.000 0.269 40 T C 1.213 175.957 174.700 0.073 0.000 1.091 40 T CA 0.951 63.097 62.100 0.076 0.000 1.128 40 T CB -0.055 68.882 68.868 0.115 0.000 0.891 40 T HN 0.506 nan 8.240 nan 0.000 0.492 41 R N 1.233 121.772 120.500 0.066 0.000 2.310 41 R HA 0.487 4.830 4.340 0.005 0.000 0.202 41 R C 1.057 177.398 176.300 0.067 0.000 0.933 41 R CA 0.178 56.318 56.100 0.067 0.000 1.054 41 R CB -0.074 30.255 30.300 0.047 0.000 0.985 41 R HN 0.442 nan 8.270 nan 0.000 0.489 42 A N 1.849 124.703 122.820 0.057 0.000 2.548 42 A HA 0.150 4.474 4.320 0.005 0.000 0.247 42 A C 0.369 177.977 177.584 0.040 0.000 1.067 42 A CA 0.379 52.442 52.037 0.043 0.000 0.757 42 A CB -0.010 19.011 19.000 0.036 0.000 0.996 42 A HN 0.292 nan 8.150 nan 0.000 0.504 43 T N 0.387 114.943 114.554 0.003 0.000 2.906 43 T HA 0.634 4.988 4.350 0.005 0.000 0.295 43 T C -0.752 173.919 174.700 -0.049 0.000 1.061 43 T CA -0.951 61.100 62.100 -0.081 0.000 1.000 43 T CB 1.681 70.466 68.868 -0.139 0.000 1.103 43 T HN 0.708 nan 8.240 nan 0.000 0.486 44 N N 1.102 119.758 118.700 -0.074 0.000 2.533 44 N HA 0.193 4.936 4.740 0.005 0.000 0.289 44 N C -1.831 173.693 175.510 0.023 0.000 1.103 44 N CA -0.450 52.600 53.050 0.001 0.000 0.877 44 N CB 1.910 40.412 38.487 0.024 0.000 1.419 44 N HN 0.722 nan 8.380 nan 0.000 0.517 45 Y N 3.450 123.708 120.300 -0.070 0.000 2.309 45 Y HA 0.351 4.903 4.550 0.004 0.000 0.327 45 Y C -0.525 175.363 175.900 -0.018 0.000 1.172 45 Y CA -0.242 57.826 58.100 -0.054 0.000 1.280 45 Y CB 0.695 39.131 38.460 -0.039 0.000 1.234 45 Y HN 0.424 nan 8.280 nan 0.000 0.512 46 N N 5.450 123.747 118.700 -0.670 0.000 2.626 46 N HA 0.273 5.016 4.740 0.005 0.000 0.242 46 N C 0.337 175.370 175.510 -0.795 0.000 1.005 46 N CA 0.227 52.982 53.050 -0.491 0.000 0.905 46 N CB 1.676 40.013 38.487 -0.250 0.000 1.128 46 N HN 0.857 nan 8.380 nan 0.000 0.512 47 A N 1.725 124.164 122.820 -0.636 0.000 2.024 47 A HA -0.089 4.234 4.320 0.005 0.000 0.220 47 A C 2.014 179.480 177.584 -0.197 0.000 1.164 47 A CA 1.993 53.792 52.037 -0.397 0.000 0.643 47 A CB -0.479 18.484 19.000 -0.061 0.000 0.806 47 A HN 0.597 nan 8.150 nan 0.000 0.451 48 G N 0.054 108.757 108.800 -0.162 0.000 2.403 48 G HA2 -0.142 3.821 3.960 0.005 0.000 0.216 48 G HA3 -0.142 3.821 3.960 0.005 0.000 0.216 48 G C 1.083 175.935 174.900 -0.080 0.000 1.154 48 G CA 1.310 46.359 45.100 -0.085 0.000 0.784 48 G HN 0.702 nan 8.290 nan 0.000 0.538 49 D N -1.299 119.031 120.400 -0.118 0.000 2.469 49 D HA 0.052 4.695 4.640 0.005 0.000 0.215 49 D C 0.889 177.130 176.300 -0.098 0.000 1.154 49 D CA -0.470 53.478 54.000 -0.086 0.000 0.832 49 D CB -0.120 40.641 40.800 -0.066 0.000 1.008 49 D HN 0.227 nan 8.370 nan 0.000 0.506 50 R N 0.074 120.483 120.500 -0.150 0.000 3.770 50 R HA -0.142 4.201 4.340 0.005 0.000 0.305 50 R C -0.147 176.166 176.300 0.021 0.000 1.184 50 R CA 0.945 57.019 56.100 -0.042 0.000 0.823 50 R CB -2.690 27.653 30.300 0.072 0.000 1.285 50 R HN 0.492 nan 8.270 nan 0.000 0.499 51 S N -1.473 114.160 115.700 -0.111 0.000 2.704 51 S HA 0.773 5.246 4.470 0.005 0.000 0.305 51 S C 0.067 174.689 174.600 0.037 0.000 1.107 51 S CA -0.628 57.571 58.200 -0.002 0.000 0.993 51 S CB 2.835 66.002 63.200 -0.055 0.000 1.110 51 S HN 0.084 nan 8.310 nan 0.000 0.534 52 T N 1.479 116.099 114.554 0.110 0.000 2.900 52 T HA 0.510 4.863 4.350 0.005 0.000 0.295 52 T C -1.695 172.961 174.700 -0.074 0.000 1.044 52 T CA -0.732 61.361 62.100 -0.012 0.000 0.995 52 T CB 1.388 70.182 68.868 -0.125 0.000 1.072 52 T HN 0.638 nan 8.240 nan 0.000 0.473 53 D N 1.592 121.919 120.400 -0.122 0.000 2.193 53 D HA 0.363 5.006 4.640 0.005 0.000 0.244 53 D C -0.957 175.270 176.300 -0.122 0.000 1.064 53 D CA -0.077 53.943 54.000 0.033 0.000 0.845 53 D CB 1.303 42.175 40.800 0.121 0.000 1.148 53 D HN 0.428 nan 8.370 nan 0.000 0.464 54 Y N 0.444 120.852 120.300 0.181 0.000 2.364 54 Y HA 0.483 5.037 4.550 0.007 0.000 0.340 54 Y C 1.187 177.174 175.900 0.144 0.000 0.975 54 Y CA -0.198 57.990 58.100 0.147 0.000 1.089 54 Y CB 2.046 40.589 38.460 0.137 0.000 1.192 54 Y HN 0.662 nan 8.280 nan 0.000 0.454 55 G N 2.114 111.061 108.800 0.246 0.000 2.642 55 G HA2 -0.311 3.652 3.960 0.005 0.000 0.231 55 G HA3 -0.311 3.652 3.960 0.005 0.000 0.231 55 G C 0.644 175.579 174.900 0.058 0.000 1.338 55 G CA -0.006 45.181 45.100 0.145 0.000 0.883 55 G HN 0.834 nan 8.290 nan 0.000 0.570 56 I N -0.903 119.622 120.570 -0.075 0.000 2.361 56 I HA 0.036 4.209 4.170 0.005 0.000 0.251 56 I C 1.961 177.877 176.117 -0.334 0.000 1.133 56 I CA 1.709 62.848 61.300 -0.268 0.000 1.413 56 I CB -0.133 37.577 38.000 -0.483 0.000 1.073 56 I HN 0.365 nan 8.210 nan 0.000 0.424 57 F N 0.746 120.717 119.950 0.034 0.000 2.695 57 F HA 0.219 4.749 4.527 0.006 0.000 0.303 57 F C 0.734 176.638 175.800 0.173 0.000 1.091 57 F CA -0.466 57.534 58.000 0.001 0.000 1.300 57 F CB -0.278 38.729 39.000 0.011 0.000 1.071 57 F HN -0.005 nan 8.300 nan 0.000 0.578 58 Q N 1.058 121.058 119.800 0.334 0.000 2.443 58 Q HA -0.216 4.128 4.340 0.005 0.000 0.337 58 Q C -0.213 176.082 176.000 0.492 0.000 1.401 58 Q CA 0.617 56.629 55.803 0.349 0.000 0.943 58 Q CB -1.783 27.128 28.738 0.288 0.000 1.177 58 Q HN 0.458 nan 8.270 nan 0.000 0.394 59 I N 1.104 121.969 120.570 0.491 0.000 2.441 59 I HA 0.086 4.259 4.170 0.005 0.000 0.287 59 I C 1.266 177.671 176.117 0.480 0.000 1.049 59 I CA -0.094 61.494 61.300 0.480 0.000 1.381 59 I CB 0.670 38.908 38.000 0.397 0.000 1.409 59 I HN 0.171 nan 8.210 nan 0.000 0.523 60 N N 3.811 122.822 118.700 0.517 0.000 2.514 60 N HA 0.010 4.753 4.740 0.005 0.000 0.277 60 N C 0.939 176.659 175.510 0.351 0.000 1.126 60 N CA -0.073 53.229 53.050 0.419 0.000 0.978 60 N CB 1.283 40.008 38.487 0.396 0.000 1.106 60 N HN 0.698 nan 8.380 nan 0.000 0.461 61 S N 3.207 119.065 115.700 0.264 0.000 2.561 61 S HA -0.050 4.423 4.470 0.005 0.000 0.225 61 S C 1.685 176.249 174.600 -0.061 0.000 0.977 61 S CA 0.210 58.511 58.200 0.168 0.000 0.926 61 S CB 0.092 63.455 63.200 0.273 0.000 0.769 61 S HN 0.689 nan 8.310 nan 0.000 0.533 62 R N 0.028 120.380 120.500 -0.247 0.000 2.062 62 R HA 0.056 4.399 4.340 0.005 0.000 0.226 62 R C 1.425 177.219 176.300 -0.843 0.000 1.125 62 R CA 1.511 57.224 56.100 -0.644 0.000 0.966 62 R CB -0.161 29.544 30.300 -0.993 0.000 0.861 62 R HN 0.593 nan 8.270 nan 0.000 0.433 63 W N -2.016 119.081 121.300 -0.339 0.000 2.735 63 W HA 0.186 4.849 4.660 0.005 0.000 0.264 63 W C 1.297 177.326 176.519 -0.817 0.000 1.233 63 W CA -0.519 56.370 57.345 -0.760 0.000 1.408 63 W CB -0.034 28.641 29.460 -1.308 0.000 1.038 63 W HN 0.075 nan 8.180 nan 0.000 0.603 64 W N -0.784 120.600 121.300 0.139 0.000 2.952 64 W HA 0.204 4.867 4.660 0.005 0.000 0.251 64 W C 0.771 177.296 176.519 0.011 0.000 1.144 64 W CA -0.009 57.379 57.345 0.071 0.000 1.551 64 W CB -0.340 29.178 29.460 0.096 0.000 0.978 64 W HN -0.353 nan 8.180 nan 0.000 0.648 65 c N 0.153 118.879 118.600 0.210 0.000 2.667 65 c HA 0.703 5.277 4.570 0.005 0.000 0.323 65 c C -0.409 173.689 174.090 0.014 0.000 1.214 65 c CA -1.179 55.204 56.329 0.089 0.000 1.721 65 c CB 0.930 43.479 42.510 0.064 0.000 2.275 65 c HN 0.202 nan 8.230 nan 0.000 0.491 66 N N 0.965 119.652 118.700 -0.022 0.000 2.425 66 N HA 0.418 5.161 4.740 0.005 0.000 0.268 66 N C 0.060 175.536 175.510 -0.056 0.000 0.991 66 N CA -0.139 52.892 53.050 -0.031 0.000 0.931 66 N CB 1.068 39.545 38.487 -0.017 0.000 1.130 66 N HN 0.858 nan 8.380 nan 0.000 0.493 67 D N 2.107 122.491 120.400 -0.027 0.000 2.431 67 D HA 0.204 4.847 4.640 0.005 0.000 0.213 67 D C 1.179 177.486 176.300 0.012 0.000 1.130 67 D CA 0.219 54.209 54.000 -0.017 0.000 0.834 67 D CB -0.308 40.530 40.800 0.064 0.000 0.985 67 D HN 0.686 nan 8.370 nan 0.000 0.504 68 G N 1.838 110.640 108.800 0.003 0.000 2.257 68 G HA2 -0.426 3.537 3.960 0.005 0.000 0.267 68 G HA3 -0.426 3.537 3.960 0.005 0.000 0.267 68 G C 0.948 175.854 174.900 0.011 0.000 0.984 68 G CA 0.856 45.958 45.100 0.003 0.000 0.626 68 G HN 0.614 nan 8.290 nan 0.000 0.540 69 K N -0.262 120.155 120.400 0.029 0.000 2.387 69 K HA 0.395 4.718 4.320 0.005 0.000 0.203 69 K C 0.055 176.680 176.600 0.041 0.000 1.030 69 K CA 0.302 56.608 56.287 0.032 0.000 1.099 69 K CB 0.569 33.093 32.500 0.039 0.000 0.863 69 K HN 0.195 nan 8.250 nan 0.000 0.529 70 T N 3.905 118.473 114.554 0.025 0.000 2.767 70 T HA 0.302 4.656 4.350 0.005 0.000 0.288 70 T C -2.581 172.088 174.700 -0.050 0.000 0.963 70 T CA -1.585 60.515 62.100 -0.000 0.000 1.019 70 T CB 1.343 70.199 68.868 -0.020 0.000 0.923 70 T HN 0.029 nan 8.240 nan 0.000 0.468 71 P HA 0.239 nan 4.420 nan 0.000 0.266 71 P C 1.074 178.292 177.300 -0.137 0.000 1.195 71 P CA 0.472 63.527 63.100 -0.075 0.000 0.768 71 P CB 0.201 31.867 31.700 -0.056 0.000 0.838 72 G N 1.540 110.260 108.800 -0.134 0.000 2.168 72 G HA2 -0.207 3.756 3.960 0.005 0.000 0.257 72 G HA3 -0.207 3.756 3.960 0.005 0.000 0.257 72 G C 0.483 175.217 174.900 -0.277 0.000 0.997 72 G CA 0.040 45.027 45.100 -0.188 0.000 0.708 72 G HN 0.892 nan 8.290 nan 0.000 0.520 73 A N -0.623 122.058 122.820 -0.231 0.000 2.548 73 A HA 0.571 4.894 4.320 0.005 0.000 0.247 73 A C 1.463 178.930 177.584 -0.195 0.000 1.067 73 A CA 0.744 52.633 52.037 -0.248 0.000 0.757 73 A CB 0.686 19.598 19.000 -0.147 0.000 0.996 73 A HN 0.996 nan 8.150 nan 0.000 0.504 74 V N 2.432 122.209 119.914 -0.229 0.000 2.825 74 V HA -0.031 4.092 4.120 0.005 0.000 0.246 74 V C 1.223 177.249 176.094 -0.114 0.000 1.068 74 V CA 0.988 63.208 62.300 -0.133 0.000 1.088 74 V CB -1.207 30.563 31.823 -0.089 0.000 0.733 74 V HN 1.079 nan 8.190 nan 0.000 0.468 75 N N 0.258 118.877 118.700 -0.135 0.000 2.714 75 N HA -0.259 4.484 4.740 0.005 0.000 0.253 75 N C 0.805 176.145 175.510 -0.283 0.000 1.024 75 N CA 0.785 53.762 53.050 -0.123 0.000 0.726 75 N CB -0.904 37.548 38.487 -0.058 0.000 0.908 75 N HN 0.527 nan 8.380 nan 0.000 0.542 76 A N -0.709 121.983 122.820 -0.213 0.000 2.019 76 A HA -0.125 4.198 4.320 0.005 0.000 0.219 76 A C 2.361 179.812 177.584 -0.221 0.000 1.164 76 A CA 1.496 53.401 52.037 -0.219 0.000 0.644 76 A CB -0.467 18.512 19.000 -0.035 0.000 0.805 76 A HN 0.689 nan 8.150 nan 0.000 0.449 77 c N -1.871 116.730 118.600 0.001 0.000 2.562 77 c HA 0.196 4.769 4.570 0.005 0.000 0.266 77 c C 0.674 174.782 174.090 0.030 0.000 1.382 77 c CA 0.213 56.577 56.329 0.058 0.000 1.742 77 c CB -1.926 40.672 42.510 0.147 0.000 1.812 77 c HN 0.811 nan 8.230 nan 0.000 0.559 78 H N -0.967 118.165 119.070 0.104 0.000 2.748 78 H HA -0.139 4.421 4.556 0.006 0.000 0.322 78 H C -0.406 174.951 175.328 0.048 0.000 1.208 78 H CA 0.356 56.441 56.048 0.062 0.000 1.151 78 H CB -1.602 28.192 29.762 0.052 0.000 1.505 78 H HN 0.460 nan 8.280 nan 0.000 0.429 79 L N 0.152 121.427 121.223 0.087 0.000 2.422 79 L HA 0.404 4.747 4.340 0.005 0.000 0.264 79 L C 0.278 177.159 176.870 0.018 0.000 0.984 79 L CA -0.872 54.002 54.840 0.057 0.000 0.819 79 L CB 2.160 44.252 42.059 0.055 0.000 1.330 79 L HN 0.268 nan 8.230 nan 0.000 0.410 80 S N 0.375 116.072 115.700 -0.005 0.000 2.562 80 S HA 0.024 4.497 4.470 0.005 0.000 0.281 80 S C 1.147 175.682 174.600 -0.107 0.000 1.333 80 S CA -0.608 57.563 58.200 -0.047 0.000 1.052 80 S CB 0.852 64.028 63.200 -0.039 0.000 0.884 80 S HN 0.752 nan 8.310 nan 0.000 0.506 81 c N 3.522 121.986 118.600 -0.226 0.000 2.419 81 c HA -0.042 4.531 4.570 0.005 0.000 0.283 81 c C 2.928 176.774 174.090 -0.408 0.000 1.373 81 c CA 0.973 57.014 56.329 -0.479 0.000 1.781 81 c CB -1.979 39.883 42.510 -1.081 0.000 1.886 81 c HN 1.025 nan 8.230 nan 0.000 0.520 82 S N 1.729 117.292 115.700 -0.228 0.000 2.419 82 S HA -0.083 4.390 4.470 0.005 0.000 0.233 82 S C 1.896 176.470 174.600 -0.044 0.000 1.016 82 S CA 1.246 59.385 58.200 -0.101 0.000 0.974 82 S CB -0.437 62.733 63.200 -0.050 0.000 0.786 82 S HN 0.629 nan 8.310 nan 0.000 0.492 83 A N 1.709 124.505 122.820 -0.041 0.000 2.070 83 A HA 0.224 4.547 4.320 0.005 0.000 0.220 83 A C 2.057 179.652 177.584 0.018 0.000 1.159 83 A CA 1.006 53.041 52.037 -0.004 0.000 0.656 83 A CB -0.684 18.318 19.000 0.003 0.000 0.800 83 A HN 0.609 nan 8.150 nan 0.000 0.453 84 L N -0.970 120.263 121.223 0.018 0.000 2.591 84 L HA 0.172 4.515 4.340 0.005 0.000 0.228 84 L C 0.999 177.930 176.870 0.102 0.000 1.133 84 L CA 0.080 54.966 54.840 0.076 0.000 0.880 84 L CB -0.118 42.017 42.059 0.126 0.000 1.033 84 L HN 0.309 nan 8.230 nan 0.000 0.450 85 L N -0.753 120.519 121.223 0.083 0.000 2.769 85 L HA 0.203 4.546 4.340 0.005 0.000 0.240 85 L C 0.624 177.533 176.870 0.064 0.000 1.163 85 L CA -0.120 54.778 54.840 0.097 0.000 0.962 85 L CB 0.174 42.304 42.059 0.117 0.000 1.258 85 L HN 0.291 nan 8.230 nan 0.000 0.513 86 Q N 0.097 119.928 119.800 0.051 0.000 2.368 86 Q HA 0.016 4.359 4.340 0.005 0.000 0.237 86 Q C 0.214 176.243 176.000 0.048 0.000 0.987 86 Q CA -0.411 55.416 55.803 0.039 0.000 0.896 86 Q CB 1.257 30.014 28.738 0.032 0.000 1.241 86 Q HN 0.039 nan 8.270 nan 0.000 0.485 87 D N 0.343 120.761 120.400 0.030 0.000 2.183 87 D HA -0.100 4.544 4.640 0.005 0.000 0.203 87 D C 0.254 176.592 176.300 0.063 0.000 0.969 87 D CA 0.909 54.922 54.000 0.021 0.000 0.842 87 D CB -0.064 40.715 40.800 -0.036 0.000 0.957 87 D HN 0.343 nan 8.370 nan 0.000 0.484 88 N N 1.095 119.825 118.700 0.050 0.000 2.420 88 N HA 0.003 4.746 4.740 0.005 0.000 0.262 88 N C 0.735 176.286 175.510 0.069 0.000 1.144 88 N CA -0.087 52.999 53.050 0.060 0.000 0.952 88 N CB 0.353 38.858 38.487 0.029 0.000 1.081 88 N HN 0.138 nan 8.380 nan 0.000 0.480 89 I N 1.001 121.621 120.570 0.083 0.000 3.812 89 I HA 0.298 4.471 4.170 0.005 0.000 0.320 89 I C 1.393 177.511 176.117 0.002 0.000 1.276 89 I CA -0.262 61.053 61.300 0.026 0.000 1.164 89 I CB 0.004 37.972 38.000 -0.054 0.000 1.009 89 I HN 0.372 nan 8.210 nan 0.000 0.431 90 A N 1.816 124.638 122.820 0.003 0.000 1.940 90 A HA -0.210 4.114 4.320 0.005 0.000 0.219 90 A C 1.935 179.510 177.584 -0.014 0.000 1.176 90 A CA 2.172 54.198 52.037 -0.017 0.000 0.631 90 A CB -0.538 18.455 19.000 -0.012 0.000 0.814 90 A HN 0.511 nan 8.150 nan 0.000 0.446 91 D N -0.108 120.296 120.400 0.007 0.000 2.149 91 D HA -0.000 4.643 4.640 0.005 0.000 0.201 91 D C 2.263 178.583 176.300 0.033 0.000 0.972 91 D CA 1.351 55.361 54.000 0.016 0.000 0.835 91 D CB -0.384 40.431 40.800 0.025 0.000 0.966 91 D HN 0.434 nan 8.370 nan 0.000 0.476 92 A N 0.851 123.706 122.820 0.059 0.000 1.902 92 A HA -0.125 4.199 4.320 0.005 0.000 0.217 92 A C 2.539 180.210 177.584 0.145 0.000 1.181 92 A CA 1.038 53.156 52.037 0.134 0.000 0.623 92 A CB -0.709 18.374 19.000 0.139 0.000 0.818 92 A HN 0.128 nan 8.150 nan 0.000 0.443 93 V N -0.268 119.680 119.914 0.057 0.000 2.358 93 V HA -0.220 3.903 4.120 0.005 0.000 0.246 93 V C 3.046 179.022 176.094 -0.195 0.000 1.047 93 V CA 1.860 64.103 62.300 -0.096 0.000 1.035 93 V CB -1.057 30.679 31.823 -0.146 0.000 0.658 93 V HN 0.615 nan 8.190 nan 0.000 0.452 94 A N -1.377 121.371 122.820 -0.120 0.000 1.933 94 A HA -0.282 4.041 4.320 0.005 0.000 0.218 94 A C 2.392 179.918 177.584 -0.096 0.000 1.175 94 A CA 2.077 54.042 52.037 -0.120 0.000 0.628 94 A CB -1.105 17.864 19.000 -0.052 0.000 0.814 94 A HN 0.601 nan 8.150 nan 0.000 0.444 95 c N -0.925 117.647 118.600 -0.047 0.000 2.466 95 c HA 0.195 4.768 4.570 0.005 0.000 0.278 95 c C 3.182 177.192 174.090 -0.133 0.000 1.288 95 c CA 0.951 57.258 56.329 -0.037 0.000 1.722 95 c CB -1.267 41.267 42.510 0.041 0.000 2.017 95 c HN 0.677 nan 8.230 nan 0.000 0.488 96 A N 0.349 123.082 122.820 -0.145 0.000 1.940 96 A HA -0.207 4.116 4.320 0.005 0.000 0.219 96 A C 2.190 179.685 177.584 -0.148 0.000 1.176 96 A CA 1.869 53.794 52.037 -0.186 0.000 0.631 96 A CB -0.569 18.064 19.000 -0.613 0.000 0.814 96 A HN 0.767 nan 8.150 nan 0.000 0.446 97 K N -0.987 119.250 120.400 -0.272 0.000 2.057 97 K HA -0.175 4.148 4.320 0.005 0.000 0.207 97 K C 2.336 178.940 176.600 0.008 0.000 1.049 97 K CA 1.481 57.617 56.287 -0.252 0.000 0.931 97 K CB -0.148 31.978 32.500 -0.624 0.000 0.714 97 K HN 0.346 nan 8.250 nan 0.000 0.440 98 R N 1.467 121.931 120.500 -0.060 0.000 2.070 98 R HA -0.115 4.228 4.340 0.005 0.000 0.233 98 R C 1.936 178.139 176.300 -0.160 0.000 1.137 98 R CA 1.499 57.585 56.100 -0.023 0.000 0.945 98 R CB -0.912 29.400 30.300 0.020 0.000 0.845 98 R HN -0.032 nan 8.270 nan 0.000 0.430 99 V N 0.760 120.367 119.914 -0.512 0.000 2.282 99 V HA -0.263 3.861 4.120 0.005 0.000 0.249 99 V C 2.223 178.112 176.094 -0.342 0.000 1.057 99 V CA 2.038 63.794 62.300 -0.907 0.000 1.032 99 V CB -0.781 30.359 31.823 -1.139 0.000 0.645 99 V HN 0.482 nan 8.190 nan 0.000 0.447 100 V N -1.895 117.968 119.914 -0.084 0.000 3.573 100 V HA 0.080 4.204 4.120 0.005 0.000 0.270 100 V C 2.053 178.169 176.094 0.036 0.000 1.221 100 V CA 0.945 63.250 62.300 0.008 0.000 1.163 100 V CB -0.934 30.974 31.823 0.140 0.000 0.847 100 V HN 0.404 nan 8.190 nan 0.000 0.468 101 R N 0.418 120.957 120.500 0.065 0.000 2.276 101 R HA 0.094 4.437 4.340 0.005 0.000 0.203 101 R C 0.123 176.440 176.300 0.028 0.000 1.017 101 R CA 0.371 56.505 56.100 0.056 0.000 1.010 101 R CB -0.101 30.258 30.300 0.097 0.000 0.900 101 R HN 0.527 nan 8.270 nan 0.000 0.469 102 D N 0.390 120.804 120.400 0.023 0.000 2.344 102 D HA 0.032 4.675 4.640 0.005 0.000 0.244 102 D C -1.261 175.023 176.300 -0.026 0.000 1.134 102 D CA -1.893 52.117 54.000 0.016 0.000 0.930 102 D CB 0.818 41.646 40.800 0.046 0.000 1.175 102 D HN -0.110 nan 8.370 nan 0.000 0.437 103 P HA -0.184 nan 4.420 nan 0.000 0.218 103 P C 0.649 177.912 177.300 -0.061 0.000 1.148 103 P CA 1.377 64.450 63.100 -0.045 0.000 0.822 103 P CB 0.386 32.062 31.700 -0.039 0.000 0.784 104 Q N -0.147 119.611 119.800 -0.070 0.000 2.170 104 Q HA 0.097 4.440 4.340 0.005 0.000 0.203 104 Q C 1.706 177.635 176.000 -0.118 0.000 0.976 104 Q CA 1.183 56.936 55.803 -0.083 0.000 0.858 104 Q CB -1.220 27.463 28.738 -0.091 0.000 0.907 104 Q HN 0.342 nan 8.270 nan 0.000 0.433 105 G N 0.935 109.660 108.800 -0.125 0.000 2.566 105 G HA2 -0.399 3.564 3.960 0.005 0.000 0.280 105 G HA3 -0.399 3.564 3.960 0.005 0.000 0.280 105 G C 0.703 175.479 174.900 -0.206 0.000 1.225 105 G CA 0.128 45.130 45.100 -0.163 0.000 0.966 105 G HN 0.418 nan 8.290 nan 0.000 0.560 106 I N 1.098 121.455 120.570 -0.356 0.000 2.756 106 I HA 0.030 4.204 4.170 0.005 0.000 0.262 106 I C 2.666 178.608 176.117 -0.293 0.000 1.225 106 I CA 1.597 62.643 61.300 -0.423 0.000 1.472 106 I CB -0.151 37.190 38.000 -1.098 0.000 1.094 106 I HN 0.490 nan 8.210 nan 0.000 0.454 107 R N 0.342 120.686 120.500 -0.260 0.000 2.293 107 R HA -0.080 4.263 4.340 0.005 0.000 0.219 107 R C 2.237 178.573 176.300 0.061 0.000 1.091 107 R CA 0.881 56.994 56.100 0.022 0.000 1.004 107 R CB -0.292 30.025 30.300 0.027 0.000 0.865 107 R HN 0.481 nan 8.270 nan 0.000 0.469 108 A N 0.331 123.118 122.820 -0.054 0.000 2.024 108 A HA -0.139 4.184 4.320 0.005 0.000 0.220 108 A C 0.297 177.819 177.584 -0.103 0.000 1.164 108 A CA 0.706 52.642 52.037 -0.169 0.000 0.643 108 A CB -0.172 18.567 19.000 -0.435 0.000 0.806 108 A HN 0.289 nan 8.150 nan 0.000 0.451 109 W N -0.104 121.225 121.300 0.050 0.000 2.308 109 W HA 0.387 5.050 4.660 0.005 0.000 0.311 109 W C 0.681 177.297 176.519 0.163 0.000 1.088 109 W CA -0.861 56.554 57.345 0.117 0.000 1.309 109 W CB 1.132 30.669 29.460 0.129 0.000 1.229 109 W HN -0.041 nan 8.180 nan 0.000 0.427 110 V N 3.909 124.009 119.914 0.311 0.000 2.407 110 V HA -0.331 3.792 4.120 0.005 0.000 0.248 110 V C 2.348 178.563 176.094 0.201 0.000 1.055 110 V CA 2.603 65.033 62.300 0.217 0.000 1.049 110 V CB -0.952 30.955 31.823 0.141 0.000 0.662 110 V HN 0.731 nan 8.190 nan 0.000 0.455 111 A N -1.029 121.929 122.820 0.230 0.000 1.986 111 A HA -0.313 4.010 4.320 0.005 0.000 0.220 111 A C 1.939 179.603 177.584 0.133 0.000 1.171 111 A CA 2.141 54.272 52.037 0.157 0.000 0.640 111 A CB -0.911 18.212 19.000 0.206 0.000 0.811 111 A HN 0.776 nan 8.150 nan 0.000 0.451 112 W N 0.597 121.943 121.300 0.077 0.000 2.381 112 W HA -0.152 4.511 4.660 0.005 0.000 0.301 112 W C 2.357 178.873 176.519 -0.005 0.000 1.205 112 W CA 1.868 59.226 57.345 0.022 0.000 1.285 112 W CB -0.128 29.353 29.460 0.035 0.000 1.133 112 W HN 0.256 nan 8.180 nan 0.000 0.521 113 R N -0.014 120.573 120.500 0.145 0.000 2.081 113 R HA -0.173 4.170 4.340 0.005 0.000 0.235 113 R C 1.843 178.023 176.300 -0.201 0.000 1.131 113 R CA 1.706 57.771 56.100 -0.058 0.000 0.960 113 R CB -0.729 29.638 30.300 0.113 0.000 0.856 113 R HN 0.250 nan 8.270 nan 0.000 0.436 114 N N 0.288 118.900 118.700 -0.146 0.000 2.171 114 N HA -0.086 4.657 4.740 0.005 0.000 0.184 114 N C 1.428 176.759 175.510 -0.298 0.000 1.021 114 N CA 1.102 54.040 53.050 -0.187 0.000 0.854 114 N CB 0.021 38.418 38.487 -0.149 0.000 0.994 114 N HN 0.205 nan 8.380 nan 0.000 0.426 115 R N -0.861 119.406 120.500 -0.389 0.000 2.373 115 R HA 0.348 4.691 4.340 0.005 0.000 0.221 115 R C 1.007 177.048 176.300 -0.433 0.000 0.893 115 R CA 0.141 55.923 56.100 -0.529 0.000 1.049 115 R CB -0.091 29.616 30.300 -0.988 0.000 1.119 115 R HN 0.256 nan 8.270 nan 0.000 0.535 116 c N -0.127 118.144 118.600 -0.548 0.000 2.854 116 c HA 0.190 4.763 4.570 0.005 0.000 0.524 116 c C 1.159 174.798 174.090 -0.753 0.000 1.332 116 c CA -0.449 55.535 56.329 -0.574 0.000 2.553 116 c CB 0.123 42.203 42.510 -0.716 0.000 3.360 116 c HN 0.388 nan 8.230 nan 0.000 0.541 117 Q N 2.515 121.581 119.800 -1.222 0.000 2.263 117 Q HA 0.011 4.354 4.340 0.005 0.000 0.289 117 Q C -0.155 175.611 176.000 -0.389 0.000 1.061 117 Q CA 0.884 56.124 55.803 -0.940 0.000 0.927 117 Q CB 0.142 28.353 28.738 -0.878 0.000 1.154 117 Q HN 0.583 nan 8.270 nan 0.000 0.378 118 N N 2.212 120.788 118.700 -0.207 0.000 2.776 118 N HA -0.188 4.555 4.740 0.005 0.000 0.250 118 N C -1.197 174.256 175.510 -0.095 0.000 1.112 118 N CA 1.223 54.209 53.050 -0.106 0.000 0.733 118 N CB -0.853 37.579 38.487 -0.092 0.000 1.097 118 N HN 0.639 nan 8.380 nan 0.000 0.558 119 R N -0.055 120.383 120.500 -0.102 0.000 2.892 119 R HA 0.356 4.699 4.340 0.005 0.000 0.265 119 R C -0.576 175.722 176.300 -0.004 0.000 1.025 119 R CA -0.872 55.194 56.100 -0.056 0.000 0.982 119 R CB 1.046 31.306 30.300 -0.067 0.000 1.185 119 R HN -0.095 nan 8.270 nan 0.000 0.484 120 D N 1.409 121.818 120.400 0.016 0.000 2.352 120 D HA 0.074 4.718 4.640 0.005 0.000 0.245 120 D C 0.568 176.920 176.300 0.086 0.000 1.224 120 D CA -0.189 53.834 54.000 0.037 0.000 0.879 120 D CB 1.102 41.910 40.800 0.014 0.000 1.057 120 D HN 0.363 nan 8.370 nan 0.000 0.491 121 V N 2.413 122.416 119.914 0.148 0.000 3.271 121 V HA 0.301 4.424 4.120 0.005 0.000 0.327 121 V C 1.476 177.739 176.094 0.281 0.000 1.389 121 V CA -0.368 62.123 62.300 0.318 0.000 1.156 121 V CB 0.018 32.060 31.823 0.364 0.000 1.103 121 V HN 0.282 nan 8.190 nan 0.000 0.453 122 R N 1.861 122.435 120.500 0.124 0.000 2.236 122 R HA 0.005 4.348 4.340 0.005 0.000 0.208 122 R C 2.195 178.521 176.300 0.043 0.000 1.036 122 R CA 1.209 57.368 56.100 0.097 0.000 1.001 122 R CB -0.499 29.837 30.300 0.060 0.000 0.896 122 R HN 0.848 nan 8.270 nan 0.000 0.464 123 Q N -0.058 119.702 119.800 -0.067 0.000 2.364 123 Q HA -0.136 4.207 4.340 0.005 0.000 0.207 123 Q C 1.012 176.918 176.000 -0.156 0.000 0.970 123 Q CA 1.264 56.981 55.803 -0.144 0.000 0.888 123 Q CB -0.459 28.138 28.738 -0.235 0.000 0.951 123 Q HN 0.355 nan 8.270 nan 0.000 0.469 124 Y N 1.456 121.807 120.300 0.086 0.000 2.439 124 Y HA -0.072 4.480 4.550 0.004 0.000 0.292 124 Y C 2.318 178.258 175.900 0.068 0.000 1.130 124 Y CA 1.276 59.435 58.100 0.098 0.000 1.254 124 Y CB 0.213 38.755 38.460 0.136 0.000 1.000 124 Y HN 0.203 nan 8.280 nan 0.000 0.554 125 V N -1.882 118.138 119.914 0.176 0.000 3.528 125 V HA 0.145 4.268 4.120 0.005 0.000 0.294 125 V C 0.401 176.533 176.094 0.063 0.000 1.404 125 V CA -0.435 61.931 62.300 0.110 0.000 1.065 125 V CB -0.810 31.080 31.823 0.112 0.000 0.904 125 V HN 0.290 nan 8.190 nan 0.000 0.435 126 Q N 1.306 121.133 119.800 0.045 0.000 2.313 126 Q HA 0.517 4.860 4.340 0.005 0.000 0.266 126 Q C 0.997 177.009 176.000 0.019 0.000 0.989 126 Q CA 0.515 56.333 55.803 0.025 0.000 0.890 126 Q CB 0.847 29.590 28.738 0.008 0.000 1.200 126 Q HN 0.913 nan 8.270 nan 0.000 0.396 127 G N 1.877 110.688 108.800 0.017 0.000 2.176 127 G HA2 -0.307 3.656 3.960 0.005 0.000 0.253 127 G HA3 -0.307 3.656 3.960 0.005 0.000 0.253 127 G C 0.556 175.464 174.900 0.013 0.000 0.979 127 G CA 0.098 45.206 45.100 0.013 0.000 0.641 127 G HN 0.737 nan 8.290 nan 0.000 0.530 128 c N 1.131 119.741 118.600 0.017 0.000 2.562 128 c HA 0.518 5.091 4.570 0.005 0.000 0.266 128 c C 2.236 176.334 174.090 0.013 0.000 1.382 128 c CA 0.586 56.923 56.329 0.013 0.000 1.742 128 c CB -1.020 41.498 42.510 0.014 0.000 1.812 128 c HN 2.108 nan 8.230 nan 0.000 0.559 129 G N 1.292 110.102 108.800 0.016 0.000 2.333 129 G HA2 -0.144 3.820 3.960 0.005 0.000 0.296 129 G HA3 -0.144 3.820 3.960 0.005 0.000 0.296 129 G C -0.252 174.658 174.900 0.017 0.000 1.059 129 G CA 0.506 45.615 45.100 0.015 0.000 1.050 129 G HN 0.434 nan 8.290 nan 0.000 0.508 130 V N 0.000 119.928 119.914 0.023 0.000 2.409 130 V HA 0.000 4.123 4.120 0.005 0.000 0.244 130 V CA 0.000 62.316 62.300 0.027 0.000 1.235 130 V CB 0.000 31.840 31.823 0.028 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556