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 207l_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAAHLS 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 0.000 176.568 176.600 -0.053 0.000 0.988 1 K CA 0.000 56.233 56.287 -0.091 0.000 0.838 1 K CB 0.000 32.374 32.500 -0.210 0.000 1.064 2 V N 3.219 123.096 119.914 -0.062 0.000 2.350 2 V HA 0.423 4.546 4.120 0.006 0.000 0.276 2 V C -0.517 175.569 176.094 -0.012 0.000 1.028 2 V CA -0.502 61.814 62.300 0.028 0.000 0.860 2 V CB 0.170 32.014 31.823 0.035 0.000 0.990 2 V HN 0.586 nan 8.190 nan 0.000 0.453 3 F N 2.439 122.395 119.950 0.010 0.000 2.382 3 F HA 0.332 4.862 4.527 0.005 0.000 0.331 3 F C 1.104 176.872 175.800 -0.054 0.000 1.121 3 F CA -0.115 57.855 58.000 -0.051 0.000 1.183 3 F CB 0.770 39.693 39.000 -0.128 0.000 1.207 3 F HN 0.474 nan 8.300 nan 0.000 0.555 4 E N 1.660 121.920 120.200 0.099 0.000 2.313 4 E HA 0.156 4.509 4.350 0.006 0.000 0.272 4 E C 1.003 177.552 176.600 -0.085 0.000 1.038 4 E CA -0.529 55.889 56.400 0.029 0.000 0.863 4 E CB 1.196 30.902 29.700 0.010 0.000 1.060 4 E HN 0.549 nan 8.360 nan 0.000 0.402 5 R N 1.825 122.243 120.500 -0.137 0.000 2.094 5 R HA -0.221 4.123 4.340 0.006 0.000 0.239 5 R C 1.674 177.851 176.300 -0.206 0.000 1.137 5 R CA 2.213 58.129 56.100 -0.306 0.000 0.943 5 R CB -0.376 29.888 30.300 -0.060 0.000 0.850 5 R HN 0.654 nan 8.270 nan 0.000 0.433 6 c N 0.474 119.024 118.600 -0.083 0.000 2.457 6 c HA -0.000 4.573 4.570 0.006 0.000 0.278 6 c C 2.550 176.619 174.090 -0.036 0.000 1.309 6 c CA 0.610 56.910 56.329 -0.048 0.000 1.735 6 c CB -0.711 41.789 42.510 -0.017 0.000 1.992 6 c HN 0.654 nan 8.230 nan 0.000 0.493 7 E N 0.786 120.983 120.200 -0.006 0.000 2.058 7 E HA -0.258 4.095 4.350 0.006 0.000 0.194 7 E C 2.054 178.697 176.600 0.073 0.000 0.997 7 E CA 1.284 57.723 56.400 0.065 0.000 0.801 7 E CB -0.201 29.570 29.700 0.119 0.000 0.746 7 E HN 0.508 nan 8.360 nan 0.000 0.450 8 L N 0.994 122.199 121.223 -0.031 0.000 2.017 8 L HA -0.088 4.256 4.340 0.006 0.000 0.208 8 L C 2.357 179.074 176.870 -0.256 0.000 1.073 8 L CA 2.265 56.895 54.840 -0.349 0.000 0.745 8 L CB -0.875 40.802 42.059 -0.636 0.000 0.894 8 L HN 0.179 nan 8.230 nan 0.000 0.432 9 A N -0.347 122.370 122.820 -0.172 0.000 1.892 9 A HA -0.260 4.063 4.320 0.006 0.000 0.218 9 A C 2.458 180.006 177.584 -0.061 0.000 1.188 9 A CA 2.069 54.053 52.037 -0.088 0.000 0.631 9 A CB -0.628 18.346 19.000 -0.044 0.000 0.822 9 A HN 0.519 nan 8.150 nan 0.000 0.447 10 R N -1.170 119.303 120.500 -0.046 0.000 2.092 10 R HA -0.081 4.263 4.340 0.006 0.000 0.231 10 R C 2.288 178.565 176.300 -0.038 0.000 1.119 10 R CA 1.729 57.814 56.100 -0.026 0.000 0.970 10 R CB -0.665 29.630 30.300 -0.008 0.000 0.864 10 R HN 0.589 nan 8.270 nan 0.000 0.440 11 T N 1.740 116.261 114.554 -0.056 0.000 2.708 11 T HA -0.089 4.265 4.350 0.006 0.000 0.266 11 T C 1.917 176.549 174.700 -0.113 0.000 1.037 11 T CA 1.014 63.073 62.100 -0.068 0.000 1.146 11 T CB -0.159 68.665 68.868 -0.072 0.000 0.865 11 T HN 0.136 nan 8.240 nan 0.000 0.435 12 L N 0.568 121.699 121.223 -0.152 0.000 2.083 12 L HA -0.091 4.252 4.340 0.006 0.000 0.209 12 L C 2.702 179.498 176.870 -0.123 0.000 1.083 12 L CA 1.306 56.047 54.840 -0.166 0.000 0.752 12 L CB -0.468 41.493 42.059 -0.163 0.000 0.899 12 L HN 0.218 nan 8.230 nan 0.000 0.433 13 K N 0.326 120.686 120.400 -0.068 0.000 2.057 13 K HA -0.211 4.112 4.320 0.006 0.000 0.207 13 K C 2.352 178.929 176.600 -0.038 0.000 1.049 13 K CA 1.228 57.495 56.287 -0.033 0.000 0.931 13 K CB -0.024 32.471 32.500 -0.009 0.000 0.714 13 K HN 0.087 nan 8.250 nan 0.000 0.440 14 R N 0.423 120.896 120.500 -0.044 0.000 2.120 14 R HA -0.046 4.298 4.340 0.006 0.000 0.234 14 R C 1.625 177.895 176.300 -0.050 0.000 1.123 14 R CA 1.018 57.096 56.100 -0.036 0.000 0.975 14 R CB -0.023 30.260 30.300 -0.029 0.000 0.866 14 R HN 0.233 nan 8.270 nan 0.000 0.446 15 L N -0.289 120.885 121.223 -0.082 0.000 2.612 15 L HA 0.216 4.559 4.340 0.006 0.000 0.230 15 L C 0.856 177.646 176.870 -0.133 0.000 1.140 15 L CA 0.383 55.157 54.840 -0.110 0.000 0.896 15 L CB 0.411 42.385 42.059 -0.141 0.000 1.065 15 L HN 0.444 nan 8.230 nan 0.000 0.447 16 G N 0.055 108.800 108.800 -0.093 0.000 2.198 16 G HA2 -0.277 3.687 3.960 0.006 0.000 0.257 16 G HA3 -0.277 3.687 3.960 0.006 0.000 0.257 16 G C 0.744 175.602 174.900 -0.071 0.000 1.042 16 G CA 0.216 45.285 45.100 -0.053 0.000 0.791 16 G HN 0.175 nan 8.290 nan 0.000 0.502 17 M N -0.207 119.301 119.600 -0.153 0.000 2.476 17 M HA 0.111 4.594 4.480 0.006 0.000 0.262 17 M C 0.904 177.293 176.300 0.147 0.000 1.111 17 M CA 0.250 55.422 55.300 -0.213 0.000 1.127 17 M CB -0.411 31.765 32.600 -0.706 0.000 1.376 17 M HN 0.261 nan 8.290 nan 0.000 0.465 18 D N 1.387 121.863 120.400 0.127 0.000 2.368 18 D HA 0.259 4.903 4.640 0.006 0.000 0.268 18 D C 1.198 177.610 176.300 0.187 0.000 1.298 18 D CA 1.380 55.487 54.000 0.179 0.000 0.938 18 D CB 0.106 40.971 40.800 0.107 0.000 1.101 18 D HN 0.577 nan 8.370 nan 0.000 0.509 19 G N 3.601 112.533 108.800 0.219 0.000 2.159 19 G HA2 -0.341 3.622 3.960 0.006 0.000 0.256 19 G HA3 -0.341 3.622 3.960 0.006 0.000 0.256 19 G C 0.306 175.301 174.900 0.158 0.000 0.977 19 G CA 0.149 45.337 45.100 0.145 0.000 0.652 19 G HN 0.606 nan 8.290 nan 0.000 0.531 20 Y N 2.350 122.756 120.300 0.177 0.000 2.729 20 Y HA 0.306 4.860 4.550 0.006 0.000 0.331 20 Y C 1.599 177.573 175.900 0.122 0.000 1.208 20 Y CA 0.634 58.830 58.100 0.161 0.000 1.521 20 Y CB 0.271 38.852 38.460 0.202 0.000 1.233 20 Y HN 0.356 nan 8.280 nan 0.000 0.539 21 R N 4.175 124.412 120.500 -0.438 0.000 3.502 21 R HA -0.226 4.117 4.340 0.006 0.000 0.266 21 R C 1.000 177.220 176.300 -0.133 0.000 1.077 21 R CA 0.991 56.920 56.100 -0.286 0.000 0.718 21 R CB -2.079 28.076 30.300 -0.241 0.000 1.120 21 R HN 1.366 nan 8.270 nan 0.000 0.457 22 G N -0.384 108.363 108.800 -0.089 0.000 2.148 22 G HA2 -0.321 3.643 3.960 0.006 0.000 0.254 22 G HA3 -0.321 3.643 3.960 0.006 0.000 0.254 22 G C 0.241 175.100 174.900 -0.068 0.000 0.981 22 G CA 0.384 45.447 45.100 -0.060 0.000 0.670 22 G HN 0.435 nan 8.290 nan 0.000 0.528 23 I N 2.479 123.006 120.570 -0.071 0.000 2.304 23 I HA 0.393 4.567 4.170 0.006 0.000 0.291 23 I C 1.157 177.244 176.117 -0.051 0.000 1.018 23 I CA -0.257 60.917 61.300 -0.211 0.000 1.260 23 I CB 1.426 39.060 38.000 -0.611 0.000 1.390 23 I HN 0.310 nan 8.210 nan 0.000 0.475 24 S N 5.423 121.105 115.700 -0.030 0.000 2.584 24 S HA 0.117 4.591 4.470 0.006 0.000 0.270 24 S C 0.969 175.675 174.600 0.176 0.000 1.346 24 S CA -0.643 57.609 58.200 0.087 0.000 1.018 24 S CB 1.235 64.485 63.200 0.083 0.000 0.899 24 S HN 0.624 nan 8.310 nan 0.000 0.542 25 L N 2.317 123.684 121.223 0.239 0.000 2.042 25 L HA 0.011 4.354 4.340 0.006 0.000 0.210 25 L C 2.677 179.696 176.870 0.248 0.000 1.076 25 L CA 2.315 57.333 54.840 0.295 0.000 0.749 25 L CB -1.350 40.816 42.059 0.179 0.000 0.893 25 L HN 0.973 nan 8.230 nan 0.000 0.432 26 A N -0.667 122.268 122.820 0.191 0.000 1.940 26 A HA -0.240 4.083 4.320 0.006 0.000 0.219 26 A C 2.138 179.840 177.584 0.197 0.000 1.176 26 A CA 1.971 54.137 52.037 0.214 0.000 0.631 26 A CB -0.745 18.381 19.000 0.210 0.000 0.814 26 A HN 0.599 nan 8.150 nan 0.000 0.446 27 N N -1.147 117.641 118.700 0.147 0.000 2.142 27 N HA -0.161 4.583 4.740 0.006 0.000 0.186 27 N C 1.590 177.129 175.510 0.048 0.000 1.023 27 N CA 1.307 54.442 53.050 0.141 0.000 0.852 27 N CB -0.414 38.107 38.487 0.058 0.000 0.998 27 N HN 0.776 nan 8.380 nan 0.000 0.424 28 W N 1.023 122.334 121.300 0.018 0.000 2.374 28 W HA 0.009 4.671 4.660 0.005 0.000 0.288 28 W C 2.325 178.869 176.519 0.041 0.000 1.218 28 W CA 0.181 57.504 57.345 -0.037 0.000 1.245 28 W CB -0.041 29.389 29.460 -0.050 0.000 1.126 28 W HN 0.016 nan 8.180 nan 0.000 0.545 29 M N -1.105 118.649 119.600 0.257 0.000 2.132 29 M HA -0.168 4.316 4.480 0.006 0.000 0.263 29 M C 2.199 178.457 176.300 -0.069 0.000 1.065 29 M CA 1.115 56.502 55.300 0.145 0.000 1.122 29 M CB -1.870 30.825 32.600 0.158 0.000 1.365 29 M HN 0.166 nan 8.290 nan 0.000 0.411 30 c N 0.749 119.192 118.600 -0.262 0.000 2.429 30 c HA -0.148 4.426 4.570 0.006 0.000 0.277 30 c C 2.821 176.848 174.090 -0.105 0.000 1.262 30 c CA 0.822 56.787 56.329 -0.607 0.000 1.733 30 c CB -1.214 41.104 42.510 -0.321 0.000 2.010 30 c HN 0.525 nan 8.230 nan 0.000 0.483 31 L N 2.048 123.320 121.223 0.082 0.000 1.994 31 L HA 0.074 4.417 4.340 0.006 0.000 0.208 31 L C 2.654 179.563 176.870 0.066 0.000 1.071 31 L CA 2.691 57.600 54.840 0.115 0.000 0.745 31 L CB -0.984 41.065 42.059 -0.017 0.000 0.892 31 L HN 0.325 nan 8.230 nan 0.000 0.431 32 A N -0.582 122.308 122.820 0.116 0.000 1.933 32 A HA -0.244 4.079 4.320 0.006 0.000 0.218 32 A C 2.310 179.795 177.584 -0.165 0.000 1.175 32 A CA 1.927 53.972 52.037 0.013 0.000 0.628 32 A CB -0.627 18.397 19.000 0.039 0.000 0.814 32 A HN 0.484 nan 8.150 nan 0.000 0.444 33 K N -0.632 119.575 120.400 -0.323 0.000 2.002 33 K HA -0.163 4.161 4.320 0.006 0.000 0.209 33 K C 1.526 177.680 176.600 -0.744 0.000 1.048 33 K CA 1.958 57.724 56.287 -0.869 0.000 0.930 33 K CB -0.641 31.311 32.500 -0.913 0.000 0.714 33 K HN 0.640 nan 8.250 nan 0.000 0.438 34 W N 0.972 122.178 121.300 -0.156 0.000 2.658 34 W HA 0.087 4.749 4.660 0.002 0.000 0.263 34 W C 1.992 178.484 176.519 -0.045 0.000 1.274 34 W CA -0.051 57.246 57.345 -0.081 0.000 1.343 34 W CB 0.288 29.719 29.460 -0.048 0.000 1.106 34 W HN 0.103 nan 8.180 nan 0.000 0.615 35 E N -0.132 120.122 120.200 0.090 0.000 2.051 35 E HA -0.096 4.258 4.350 0.006 0.000 0.189 35 E C 1.922 178.541 176.600 0.031 0.000 0.979 35 E CA 1.779 58.232 56.400 0.088 0.000 0.803 35 E CB -0.470 29.275 29.700 0.075 0.000 0.761 35 E HN 0.275 nan 8.360 nan 0.000 0.451 36 S N -2.155 113.510 115.700 -0.058 0.000 2.787 36 S HA 0.332 4.805 4.470 0.006 0.000 0.255 36 S C 1.236 175.756 174.600 -0.133 0.000 1.051 36 S CA 0.432 58.594 58.200 -0.064 0.000 1.124 36 S CB 0.950 64.121 63.200 -0.049 0.000 1.104 36 S HN 0.253 nan 8.310 nan 0.000 0.623 37 G N 1.460 110.084 108.800 -0.294 0.000 2.249 37 G HA2 -0.314 3.649 3.960 0.006 0.000 0.273 37 G HA3 -0.314 3.649 3.960 0.006 0.000 0.273 37 G C 0.242 174.946 174.900 -0.327 0.000 1.036 37 G CA 0.151 44.986 45.100 -0.442 0.000 0.824 37 G HN 0.966 nan 8.290 nan 0.000 0.504 38 Y N -3.114 117.122 120.300 -0.107 0.000 4.032 38 Y HA -0.185 4.369 4.550 0.007 0.000 0.230 38 Y C 0.738 176.653 175.900 0.026 0.000 1.202 38 Y CA 0.378 58.434 58.100 -0.073 0.000 1.878 38 Y CB -2.256 36.195 38.460 -0.015 0.000 1.586 38 Y HN 0.701 nan 8.280 nan 0.000 0.673 39 N N 0.743 119.498 118.700 0.091 0.000 2.469 39 N HA 0.304 5.047 4.740 0.006 0.000 0.253 39 N C 0.983 176.531 175.510 0.062 0.000 0.970 39 N CA 0.302 53.401 53.050 0.082 0.000 0.940 39 N CB 1.157 39.666 38.487 0.038 0.000 1.128 39 N HN 0.231 nan 8.380 nan 0.000 0.503 40 T N 0.965 115.577 114.554 0.097 0.000 2.929 40 T HA -0.110 4.244 4.350 0.006 0.000 0.271 40 T C 1.564 176.307 174.700 0.072 0.000 1.085 40 T CA 0.967 63.114 62.100 0.079 0.000 1.125 40 T CB 0.006 68.944 68.868 0.117 0.000 0.874 40 T HN 0.508 nan 8.240 nan 0.000 0.494 41 R N 1.065 121.602 120.500 0.062 0.000 2.200 41 R HA 0.445 4.788 4.340 0.006 0.000 0.208 41 R C 1.065 177.405 176.300 0.067 0.000 1.033 41 R CA 0.348 56.486 56.100 0.064 0.000 1.000 41 R CB -0.419 29.907 30.300 0.043 0.000 0.906 41 R HN 0.487 nan 8.270 nan 0.000 0.462 42 A N 0.904 123.757 122.820 0.054 0.000 2.584 42 A HA 0.055 4.378 4.320 0.006 0.000 0.239 42 A C -0.378 177.231 177.584 0.041 0.000 1.043 42 A CA 0.900 52.962 52.037 0.041 0.000 0.756 42 A CB 0.261 19.279 19.000 0.031 0.000 0.963 42 A HN 0.250 nan 8.150 nan 0.000 0.511 43 T N 2.278 116.835 114.554 0.004 0.000 2.971 43 T HA 0.483 4.837 4.350 0.006 0.000 0.304 43 T C -0.772 173.896 174.700 -0.053 0.000 1.038 43 T CA -0.514 61.538 62.100 -0.080 0.000 1.007 43 T CB 0.935 69.753 68.868 -0.082 0.000 1.055 43 T HN 0.830 nan 8.240 nan 0.000 0.451 44 N N 2.126 120.783 118.700 -0.072 0.000 2.448 44 N HA 0.404 5.148 4.740 0.006 0.000 0.279 44 N C -1.651 173.867 175.510 0.013 0.000 1.025 44 N CA -0.614 52.435 53.050 -0.000 0.000 0.898 44 N CB 0.827 39.331 38.487 0.027 0.000 1.303 44 N HN 0.535 nan 8.380 nan 0.000 0.495 45 Y N 3.433 123.691 120.300 -0.069 0.000 2.316 45 Y HA 0.426 4.979 4.550 0.004 0.000 0.331 45 Y C -0.635 175.253 175.900 -0.020 0.000 1.083 45 Y CA -0.716 57.351 58.100 -0.055 0.000 1.206 45 Y CB 0.681 39.116 38.460 -0.041 0.000 1.195 45 Y HN 0.500 nan 8.280 nan 0.000 0.497 46 N N 6.050 124.398 118.700 -0.588 0.000 2.527 46 N HA 0.247 4.991 4.740 0.006 0.000 0.236 46 N C 0.505 175.547 175.510 -0.779 0.000 0.999 46 N CA 0.322 53.101 53.050 -0.453 0.000 0.935 46 N CB 1.700 40.051 38.487 -0.228 0.000 1.132 46 N HN 0.881 nan 8.380 nan 0.000 0.511 47 A N 2.453 124.911 122.820 -0.602 0.000 1.908 47 A HA -0.106 4.218 4.320 0.006 0.000 0.218 47 A C 2.111 179.568 177.584 -0.213 0.000 1.181 47 A CA 2.000 53.800 52.037 -0.395 0.000 0.627 47 A CB -0.837 18.150 19.000 -0.023 0.000 0.818 47 A HN 0.617 nan 8.150 nan 0.000 0.445 48 G N 0.423 109.127 108.800 -0.159 0.000 2.469 48 G HA2 -0.248 3.715 3.960 0.006 0.000 0.219 48 G HA3 -0.248 3.715 3.960 0.006 0.000 0.219 48 G C 0.951 175.798 174.900 -0.089 0.000 1.150 48 G CA 1.602 46.648 45.100 -0.089 0.000 0.763 48 G HN 0.799 nan 8.290 nan 0.000 0.561 49 D N -2.848 117.474 120.400 -0.131 0.000 2.469 49 D HA 0.181 4.824 4.640 0.006 0.000 0.215 49 D C 1.035 177.269 176.300 -0.109 0.000 1.154 49 D CA -0.653 53.288 54.000 -0.097 0.000 0.832 49 D CB -0.009 40.747 40.800 -0.072 0.000 1.008 49 D HN 0.212 nan 8.370 nan 0.000 0.506 50 R N -0.112 120.283 120.500 -0.174 0.000 3.531 50 R HA -0.155 4.188 4.340 0.006 0.000 0.280 50 R C -0.555 175.735 176.300 -0.016 0.000 1.130 50 R CA 0.886 56.944 56.100 -0.071 0.000 0.757 50 R CB -2.845 27.494 30.300 0.065 0.000 1.218 50 R HN 0.535 nan 8.270 nan 0.000 0.454 51 S N -1.397 114.229 115.700 -0.125 0.000 2.664 51 S HA 0.757 5.231 4.470 0.006 0.000 0.304 51 S C 0.028 174.625 174.600 -0.005 0.000 1.099 51 S CA -0.659 57.522 58.200 -0.030 0.000 1.003 51 S CB 2.860 66.022 63.200 -0.064 0.000 1.092 51 S HN 0.096 nan 8.310 nan 0.000 0.525 52 T N 1.639 116.242 114.554 0.081 0.000 2.893 52 T HA 0.487 4.840 4.350 0.006 0.000 0.293 52 T C -1.635 173.030 174.700 -0.059 0.000 1.027 52 T CA -0.722 61.359 62.100 -0.031 0.000 0.988 52 T CB 1.340 70.084 68.868 -0.208 0.000 1.043 52 T HN 0.629 nan 8.240 nan 0.000 0.461 53 D N 1.831 122.167 120.400 -0.108 0.000 2.198 53 D HA 0.351 4.994 4.640 0.006 0.000 0.245 53 D C -0.889 175.354 176.300 -0.094 0.000 1.079 53 D CA 0.002 54.030 54.000 0.047 0.000 0.854 53 D CB 1.153 42.026 40.800 0.121 0.000 1.148 53 D HN 0.428 nan 8.370 nan 0.000 0.456 54 Y N 0.395 120.803 120.300 0.180 0.000 2.393 54 Y HA 0.493 5.048 4.550 0.007 0.000 0.341 54 Y C 1.150 177.136 175.900 0.143 0.000 0.988 54 Y CA -0.269 57.920 58.100 0.149 0.000 1.078 54 Y CB 2.122 40.664 38.460 0.136 0.000 1.203 54 Y HN 0.652 nan 8.280 nan 0.000 0.453 55 G N 1.951 110.899 108.800 0.247 0.000 2.681 55 G HA2 -0.289 3.674 3.960 0.006 0.000 0.220 55 G HA3 -0.289 3.674 3.960 0.006 0.000 0.220 55 G C 0.614 175.547 174.900 0.056 0.000 1.353 55 G CA -0.117 45.073 45.100 0.150 0.000 0.872 55 G HN 0.842 nan 8.290 nan 0.000 0.557 56 I N -0.924 119.606 120.570 -0.067 0.000 2.335 56 I HA -0.047 4.127 4.170 0.006 0.000 0.251 56 I C 2.053 177.968 176.117 -0.336 0.000 1.129 56 I CA 1.953 63.093 61.300 -0.266 0.000 1.402 56 I CB -0.146 37.573 38.000 -0.470 0.000 1.069 56 I HN 0.385 nan 8.210 nan 0.000 0.424 57 F N 0.430 120.396 119.950 0.026 0.000 2.695 57 F HA 0.216 4.746 4.527 0.006 0.000 0.303 57 F C 0.697 176.579 175.800 0.137 0.000 1.091 57 F CA -0.390 57.590 58.000 -0.033 0.000 1.300 57 F CB -0.152 38.806 39.000 -0.071 0.000 1.071 57 F HN -0.010 nan 8.300 nan 0.000 0.578 58 Q N 1.031 121.025 119.800 0.322 0.000 2.454 58 Q HA -0.201 4.142 4.340 0.006 0.000 0.341 58 Q C -0.332 175.974 176.000 0.511 0.000 1.437 58 Q CA 0.550 56.563 55.803 0.350 0.000 0.935 58 Q CB -1.845 27.066 28.738 0.289 0.000 1.164 58 Q HN 0.443 nan 8.270 nan 0.000 0.373 59 I N 1.107 121.974 120.570 0.496 0.000 2.474 59 I HA 0.121 4.295 4.170 0.006 0.000 0.287 59 I C 1.213 177.605 176.117 0.459 0.000 1.048 59 I CA -0.105 61.489 61.300 0.490 0.000 1.383 59 I CB 0.752 39.008 38.000 0.426 0.000 1.412 59 I HN 0.185 nan 8.210 nan 0.000 0.531 60 N N 3.462 122.437 118.700 0.459 0.000 2.498 60 N HA 0.047 4.790 4.740 0.006 0.000 0.287 60 N C 0.880 176.572 175.510 0.303 0.000 1.097 60 N CA -0.161 53.105 53.050 0.360 0.000 0.973 60 N CB 1.477 40.150 38.487 0.311 0.000 1.153 60 N HN 0.692 nan 8.380 nan 0.000 0.472 61 S N 2.963 118.811 115.700 0.247 0.000 2.555 61 S HA -0.068 4.405 4.470 0.006 0.000 0.230 61 S C 1.610 176.182 174.600 -0.047 0.000 0.978 61 S CA 0.371 58.666 58.200 0.159 0.000 0.934 61 S CB 0.056 63.425 63.200 0.282 0.000 0.766 61 S HN 0.723 nan 8.310 nan 0.000 0.533 62 R N -0.386 119.978 120.500 -0.227 0.000 2.090 62 R HA 0.135 4.479 4.340 0.006 0.000 0.219 62 R C 1.329 177.210 176.300 -0.698 0.000 1.100 62 R CA 0.923 56.703 56.100 -0.532 0.000 0.991 62 R CB -0.172 29.631 30.300 -0.828 0.000 0.893 62 R HN 0.485 nan 8.270 nan 0.000 0.443 63 Y N -2.189 117.901 120.300 -0.351 0.000 2.441 63 Y HA 0.133 4.687 4.550 0.005 0.000 0.288 63 Y C 1.179 176.477 175.900 -1.003 0.000 1.118 63 Y CA 0.290 57.895 58.100 -0.824 0.000 1.215 63 Y CB -0.047 37.702 38.460 -1.185 0.000 1.118 63 Y HN 0.084 nan 8.280 nan 0.000 0.547 64 W N -1.329 120.011 121.300 0.067 0.000 2.893 64 W HA 0.290 4.953 4.660 0.005 0.000 0.253 64 W C 0.295 176.829 176.519 0.025 0.000 1.171 64 W CA -0.120 57.248 57.345 0.039 0.000 1.480 64 W CB 0.086 29.596 29.460 0.084 0.000 0.963 64 W HN -0.083 nan 8.180 nan 0.000 0.637 65 c N 0.019 118.745 118.600 0.209 0.000 2.707 65 c HA 0.704 5.277 4.570 0.006 0.000 0.313 65 c C -0.397 173.718 174.090 0.042 0.000 1.209 65 c CA -1.297 55.104 56.329 0.120 0.000 1.635 65 c CB 0.753 43.316 42.510 0.087 0.000 2.206 65 c HN 0.235 nan 8.230 nan 0.000 0.485 66 N N 1.034 119.752 118.700 0.031 0.000 2.426 66 N HA 0.463 5.207 4.740 0.006 0.000 0.275 66 N C 0.289 175.786 175.510 -0.023 0.000 1.019 66 N CA -0.039 53.019 53.050 0.013 0.000 0.941 66 N CB 0.969 39.483 38.487 0.045 0.000 1.123 66 N HN 0.867 nan 8.380 nan 0.000 0.486 67 D N 2.140 122.539 120.400 -0.001 0.000 2.500 67 D HA 0.198 4.842 4.640 0.006 0.000 0.217 67 D C 1.202 177.522 176.300 0.033 0.000 1.159 67 D CA 0.366 54.369 54.000 0.005 0.000 0.828 67 D CB -0.202 40.637 40.800 0.064 0.000 1.039 67 D HN 0.709 nan 8.370 nan 0.000 0.512 68 G N 2.362 111.177 108.800 0.026 0.000 2.550 68 G HA2 -0.484 3.479 3.960 0.006 0.000 0.233 68 G HA3 -0.484 3.479 3.960 0.006 0.000 0.233 68 G C 1.201 176.119 174.900 0.030 0.000 1.170 68 G CA 0.800 45.914 45.100 0.024 0.000 0.693 68 G HN 0.616 nan 8.290 nan 0.000 0.512 69 K N 0.633 121.062 120.400 0.048 0.000 2.418 69 K HA 0.239 4.562 4.320 0.006 0.000 0.195 69 K C 0.370 177.007 176.600 0.061 0.000 1.035 69 K CA 1.196 57.515 56.287 0.054 0.000 1.003 69 K CB -0.035 32.504 32.500 0.064 0.000 0.793 69 K HN 0.335 nan 8.250 nan 0.000 0.494 70 T N 4.967 119.554 114.554 0.054 0.000 2.737 70 T HA 0.212 4.565 4.350 0.006 0.000 0.296 70 T C -2.372 172.321 174.700 -0.012 0.000 0.922 70 T CA -1.467 60.651 62.100 0.029 0.000 1.079 70 T CB 1.124 70.000 68.868 0.013 0.000 0.892 70 T HN 0.185 nan 8.240 nan 0.000 0.514 71 P HA 0.210 nan 4.420 nan 0.000 0.272 71 P C 0.715 177.975 177.300 -0.065 0.000 1.223 71 P CA -0.089 62.994 63.100 -0.029 0.000 0.784 71 P CB 0.261 31.951 31.700 -0.016 0.000 0.923 72 G N 0.516 109.280 108.800 -0.061 0.000 2.369 72 G HA2 0.038 4.002 3.960 0.006 0.000 0.286 72 G HA3 0.038 4.002 3.960 0.006 0.000 0.286 72 G C 0.217 175.035 174.900 -0.137 0.000 0.938 72 G CA 0.284 45.336 45.100 -0.081 0.000 1.271 72 G HN 0.848 nan 8.290 nan 0.000 0.488 73 A N -0.168 122.577 122.820 -0.125 0.000 2.437 73 A HA 0.986 5.309 4.320 0.006 0.000 0.288 73 A C 0.619 178.118 177.584 -0.141 0.000 1.201 73 A CA -0.037 51.895 52.037 -0.176 0.000 0.795 73 A CB 1.213 20.129 19.000 -0.139 0.000 1.359 73 A HN 1.984 nan 8.150 nan 0.000 0.435 74 V N 0.483 120.285 119.914 -0.187 0.000 2.963 74 V HA 0.251 4.374 4.120 0.006 0.000 0.306 74 V C 0.473 176.540 176.094 -0.045 0.000 1.077 74 V CA -0.037 62.149 62.300 -0.191 0.000 1.124 74 V CB -0.034 31.540 31.823 -0.414 0.000 0.987 74 V HN 1.073 nan 8.190 nan 0.000 0.487 75 N N 3.129 121.870 118.700 0.069 0.000 2.366 75 N HA 0.407 5.150 4.740 0.006 0.000 0.277 75 N C 0.950 176.544 175.510 0.141 0.000 1.275 75 N CA -0.307 52.804 53.050 0.101 0.000 0.964 75 N CB 1.339 39.882 38.487 0.093 0.000 1.167 75 N HN 0.889 nan 8.380 nan 0.000 0.568 76 A N -1.027 121.839 122.820 0.078 0.000 2.239 76 A HA 0.114 4.438 4.320 0.006 0.000 0.209 76 A C 1.919 179.522 177.584 0.032 0.000 1.171 76 A CA 0.944 53.011 52.037 0.051 0.000 0.768 76 A CB -0.900 18.115 19.000 0.025 0.000 0.790 76 A HN 0.766 nan 8.150 nan 0.000 0.478 77 A N -1.010 121.820 122.820 0.017 0.000 2.123 77 A HA 0.117 4.441 4.320 0.006 0.000 0.214 77 A C 1.039 178.496 177.584 -0.212 0.000 1.152 77 A CA 0.103 52.078 52.037 -0.104 0.000 0.728 77 A CB -0.334 18.577 19.000 -0.148 0.000 0.814 77 A HN 0.617 nan 8.150 nan 0.000 0.464 78 H N -0.733 118.346 119.070 0.016 0.000 2.505 78 H HA 0.191 4.751 4.556 0.006 0.000 0.355 78 H C 0.165 175.510 175.328 0.028 0.000 1.179 78 H CA -0.753 55.314 56.048 0.032 0.000 1.343 78 H CB 0.778 30.565 29.762 0.041 0.000 1.501 78 H HN 0.145 nan 8.280 nan 0.000 0.569 79 L N 1.987 123.309 121.223 0.166 0.000 2.628 79 L HA -0.119 4.224 4.340 0.006 0.000 0.292 79 L C -0.081 176.828 176.870 0.066 0.000 1.250 79 L CA 0.675 55.573 54.840 0.097 0.000 0.892 79 L CB 0.065 42.196 42.059 0.121 0.000 1.138 79 L HN 0.567 nan 8.230 nan 0.000 0.502 80 S N 4.513 120.225 115.700 0.019 0.000 2.549 80 S HA 0.044 4.518 4.470 0.006 0.000 0.279 80 S C 1.377 175.926 174.600 -0.086 0.000 1.321 80 S CA -0.783 57.401 58.200 -0.028 0.000 1.054 80 S CB 0.847 64.029 63.200 -0.031 0.000 0.899 80 S HN 0.818 nan 8.310 nan 0.000 0.497 81 c N 2.328 120.808 118.600 -0.199 0.000 2.419 81 c HA -0.103 4.470 4.570 0.006 0.000 0.281 81 c C 2.857 176.717 174.090 -0.383 0.000 1.336 81 c CA 0.967 57.026 56.329 -0.450 0.000 1.770 81 c CB -1.816 40.069 42.510 -1.041 0.000 1.929 81 c HN 1.033 nan 8.230 nan 0.000 0.509 82 S N 2.144 117.709 115.700 -0.224 0.000 2.400 82 S HA -0.157 4.317 4.470 0.006 0.000 0.232 82 S C 2.004 176.578 174.600 -0.043 0.000 1.025 82 S CA 1.336 59.476 58.200 -0.101 0.000 0.993 82 S CB -0.594 62.577 63.200 -0.048 0.000 0.808 82 S HN 0.687 nan 8.310 nan 0.000 0.478 83 A N 1.647 124.444 122.820 -0.037 0.000 2.070 83 A HA 0.164 4.487 4.320 0.006 0.000 0.220 83 A C 2.018 179.615 177.584 0.022 0.000 1.159 83 A CA 1.008 53.045 52.037 -0.001 0.000 0.656 83 A CB -0.731 18.273 19.000 0.007 0.000 0.800 83 A HN 0.572 nan 8.150 nan 0.000 0.453 84 L N -0.982 120.254 121.223 0.021 0.000 2.612 84 L HA 0.172 4.515 4.340 0.006 0.000 0.230 84 L C 1.029 177.962 176.870 0.106 0.000 1.140 84 L CA 0.044 54.933 54.840 0.081 0.000 0.896 84 L CB -0.067 42.068 42.059 0.126 0.000 1.065 84 L HN 0.304 nan 8.230 nan 0.000 0.447 85 L N -0.976 120.297 121.223 0.082 0.000 2.808 85 L HA 0.199 4.543 4.340 0.006 0.000 0.246 85 L C 0.662 177.571 176.870 0.064 0.000 1.153 85 L CA -0.136 54.763 54.840 0.098 0.000 0.956 85 L CB 0.173 42.307 42.059 0.125 0.000 1.270 85 L HN 0.281 nan 8.230 nan 0.000 0.528 86 Q N 0.179 120.009 119.800 0.051 0.000 2.368 86 Q HA 0.013 4.357 4.340 0.006 0.000 0.237 86 Q C 0.136 176.164 176.000 0.046 0.000 0.987 86 Q CA -0.376 55.450 55.803 0.038 0.000 0.896 86 Q CB 1.202 29.959 28.738 0.031 0.000 1.241 86 Q HN 0.036 nan 8.270 nan 0.000 0.485 87 D N 0.273 120.690 120.400 0.029 0.000 2.149 87 D HA -0.100 4.543 4.640 0.006 0.000 0.201 87 D C 0.240 176.580 176.300 0.067 0.000 0.972 87 D CA 0.914 54.925 54.000 0.019 0.000 0.835 87 D CB 0.043 40.821 40.800 -0.036 0.000 0.966 87 D HN 0.374 nan 8.370 nan 0.000 0.476 88 N N 1.371 120.103 118.700 0.054 0.000 2.420 88 N HA 0.009 4.752 4.740 0.006 0.000 0.262 88 N C 0.928 176.479 175.510 0.068 0.000 1.144 88 N CA -0.068 53.020 53.050 0.064 0.000 0.952 88 N CB 0.739 39.245 38.487 0.032 0.000 1.081 88 N HN 0.148 nan 8.380 nan 0.000 0.480 89 I N 1.599 122.216 120.570 0.080 0.000 3.749 89 I HA 0.166 4.339 4.170 0.006 0.000 0.314 89 I C 1.562 177.678 176.117 -0.002 0.000 1.267 89 I CA -0.223 61.090 61.300 0.022 0.000 1.169 89 I CB 0.020 37.982 38.000 -0.063 0.000 1.009 89 I HN 0.325 nan 8.210 nan 0.000 0.444 90 A N 2.043 124.863 122.820 0.000 0.000 1.892 90 A HA -0.242 4.081 4.320 0.006 0.000 0.218 90 A C 1.948 179.522 177.584 -0.016 0.000 1.188 90 A CA 2.369 54.394 52.037 -0.020 0.000 0.631 90 A CB -0.655 18.336 19.000 -0.015 0.000 0.822 90 A HN 0.520 nan 8.150 nan 0.000 0.447 91 D N -0.124 120.279 120.400 0.005 0.000 2.117 91 D HA -0.056 4.587 4.640 0.006 0.000 0.197 91 D C 2.275 178.593 176.300 0.030 0.000 0.987 91 D CA 1.514 55.523 54.000 0.015 0.000 0.829 91 D CB -0.507 40.309 40.800 0.025 0.000 0.961 91 D HN 0.439 nan 8.370 nan 0.000 0.460 92 A N 0.766 123.621 122.820 0.057 0.000 1.908 92 A HA -0.153 4.170 4.320 0.006 0.000 0.218 92 A C 2.565 180.222 177.584 0.121 0.000 1.181 92 A CA 1.308 53.422 52.037 0.129 0.000 0.627 92 A CB -0.746 18.336 19.000 0.137 0.000 0.818 92 A HN 0.153 nan 8.150 nan 0.000 0.445 93 V N -0.296 119.637 119.914 0.032 0.000 2.358 93 V HA -0.213 3.910 4.120 0.006 0.000 0.246 93 V C 3.044 179.001 176.094 -0.227 0.000 1.047 93 V CA 1.853 64.076 62.300 -0.128 0.000 1.035 93 V CB -1.176 30.545 31.823 -0.170 0.000 0.658 93 V HN 0.615 nan 8.190 nan 0.000 0.452 94 A N -1.346 121.389 122.820 -0.141 0.000 1.972 94 A HA -0.282 4.042 4.320 0.006 0.000 0.219 94 A C 2.383 179.902 177.584 -0.109 0.000 1.169 94 A CA 2.107 54.064 52.037 -0.133 0.000 0.635 94 A CB -1.019 17.941 19.000 -0.068 0.000 0.810 94 A HN 0.608 nan 8.150 nan 0.000 0.446 95 C N -1.160 118.103 119.300 -0.061 0.000 2.500 95 C HA 0.267 4.730 4.460 0.006 0.000 0.279 95 C C 3.181 178.093 174.990 -0.130 0.000 1.288 95 C CA 0.895 59.890 59.018 -0.040 0.000 1.710 95 C CB -1.200 26.572 27.740 0.052 0.000 2.052 95 C HN 0.685 nan 8.230 nan 0.000 0.488 96 A N 0.558 123.296 122.820 -0.136 0.000 1.948 96 A HA -0.225 4.099 4.320 0.006 0.000 0.220 96 A C 2.180 179.669 177.584 -0.158 0.000 1.177 96 A CA 1.967 53.897 52.037 -0.179 0.000 0.636 96 A CB -0.601 17.994 19.000 -0.676 0.000 0.815 96 A HN 0.774 nan 8.150 nan 0.000 0.449 97 K N -1.011 119.208 120.400 -0.302 0.000 2.057 97 K HA -0.185 4.138 4.320 0.006 0.000 0.207 97 K C 2.339 178.915 176.600 -0.039 0.000 1.049 97 K CA 1.572 57.677 56.287 -0.302 0.000 0.931 97 K CB -0.160 31.938 32.500 -0.670 0.000 0.714 97 K HN 0.399 nan 8.250 nan 0.000 0.440 98 R N 1.437 121.873 120.500 -0.106 0.000 2.073 98 R HA -0.105 4.239 4.340 0.006 0.000 0.234 98 R C 1.929 178.068 176.300 -0.268 0.000 1.134 98 R CA 1.367 57.412 56.100 -0.092 0.000 0.952 98 R CB -0.811 29.460 30.300 -0.049 0.000 0.850 98 R HN -0.050 nan 8.270 nan 0.000 0.433 99 V N 0.747 120.321 119.914 -0.567 0.000 2.282 99 V HA -0.250 3.873 4.120 0.006 0.000 0.249 99 V C 2.191 178.061 176.094 -0.373 0.000 1.057 99 V CA 1.987 63.729 62.300 -0.929 0.000 1.032 99 V CB -0.634 30.554 31.823 -1.058 0.000 0.645 99 V HN 0.502 nan 8.190 nan 0.000 0.447 100 V N -1.771 118.081 119.914 -0.103 0.000 3.573 100 V HA 0.073 4.196 4.120 0.006 0.000 0.270 100 V C 2.008 178.120 176.094 0.030 0.000 1.221 100 V CA 0.991 63.294 62.300 0.004 0.000 1.163 100 V CB -0.943 30.956 31.823 0.125 0.000 0.847 100 V HN 0.417 nan 8.190 nan 0.000 0.468 101 R N 0.286 120.809 120.500 0.038 0.000 2.275 101 R HA 0.117 4.461 4.340 0.006 0.000 0.199 101 R C 0.073 176.389 176.300 0.027 0.000 0.989 101 R CA 0.283 56.414 56.100 0.052 0.000 1.016 101 R CB -0.052 30.299 30.300 0.085 0.000 0.918 101 R HN 0.528 nan 8.270 nan 0.000 0.473 102 D N 0.421 120.832 120.400 0.017 0.000 2.339 102 D HA 0.046 4.690 4.640 0.006 0.000 0.245 102 D C -1.294 174.999 176.300 -0.012 0.000 1.115 102 D CA -1.952 52.062 54.000 0.024 0.000 0.917 102 D CB 0.927 41.757 40.800 0.050 0.000 1.192 102 D HN -0.137 nan 8.370 nan 0.000 0.428 103 P HA -0.236 nan 4.420 nan 0.000 0.217 103 P C 1.169 178.447 177.300 -0.037 0.000 1.151 103 P CA 1.286 64.371 63.100 -0.024 0.000 0.849 103 P CB 0.324 32.013 31.700 -0.018 0.000 0.787 104 Q N -0.092 119.683 119.800 -0.042 0.000 2.226 104 Q HA 0.004 4.348 4.340 0.006 0.000 0.204 104 Q C 1.206 177.157 176.000 -0.081 0.000 0.975 104 Q CA 1.123 56.895 55.803 -0.053 0.000 0.866 104 Q CB -0.641 28.061 28.738 -0.059 0.000 0.915 104 Q HN 0.216 nan 8.270 nan 0.000 0.440 105 G N 0.686 109.429 108.800 -0.094 0.000 2.578 105 G HA2 -0.395 3.569 3.960 0.006 0.000 0.275 105 G HA3 -0.395 3.569 3.960 0.006 0.000 0.275 105 G C 0.481 175.275 174.900 -0.176 0.000 1.271 105 G CA 0.074 45.092 45.100 -0.136 0.000 0.941 105 G HN 0.508 nan 8.290 nan 0.000 0.564 106 I N 1.056 121.430 120.570 -0.326 0.000 2.700 106 I HA -0.070 4.103 4.170 0.006 0.000 0.261 106 I C 2.700 178.679 176.117 -0.230 0.000 1.219 106 I CA 1.548 62.598 61.300 -0.416 0.000 1.463 106 I CB -0.175 37.148 38.000 -1.128 0.000 1.092 106 I HN 0.494 nan 8.210 nan 0.000 0.452 107 R N 0.338 120.744 120.500 -0.156 0.000 2.328 107 R HA -0.064 4.280 4.340 0.006 0.000 0.207 107 R C 2.203 178.550 176.300 0.079 0.000 1.056 107 R CA 0.756 56.910 56.100 0.090 0.000 1.016 107 R CB -0.279 30.076 30.300 0.092 0.000 0.872 107 R HN 0.428 nan 8.270 nan 0.000 0.471 108 A N 0.768 123.567 122.820 -0.035 0.000 1.978 108 A HA -0.129 4.194 4.320 0.006 0.000 0.220 108 A C 0.468 177.974 177.584 -0.130 0.000 1.170 108 A CA 0.647 52.574 52.037 -0.184 0.000 0.636 108 A CB -0.154 18.567 19.000 -0.464 0.000 0.810 108 A HN 0.293 nan 8.150 nan 0.000 0.448 109 W N -0.258 121.078 121.300 0.061 0.000 2.342 109 W HA 0.358 5.021 4.660 0.005 0.000 0.310 109 W C 1.110 177.725 176.519 0.160 0.000 1.128 109 W CA -0.677 56.741 57.345 0.122 0.000 1.322 109 W CB 1.129 30.669 29.460 0.134 0.000 1.251 109 W HN 0.041 nan 8.180 nan 0.000 0.439 110 V N 4.899 124.986 119.914 0.289 0.000 2.469 110 V HA -0.303 3.820 4.120 0.006 0.000 0.251 110 V C 2.077 178.296 176.094 0.209 0.000 1.064 110 V CA 2.862 65.285 62.300 0.206 0.000 1.066 110 V CB -0.377 31.523 31.823 0.128 0.000 0.667 110 V HN 0.644 nan 8.190 nan 0.000 0.461 111 A N -1.212 121.756 122.820 0.248 0.000 1.978 111 A HA -0.279 4.045 4.320 0.006 0.000 0.220 111 A C 1.908 179.598 177.584 0.177 0.000 1.170 111 A CA 1.951 54.099 52.037 0.185 0.000 0.636 111 A CB -1.025 18.109 19.000 0.224 0.000 0.810 111 A HN 0.854 nan 8.150 nan 0.000 0.448 112 W N 0.700 122.065 121.300 0.108 0.000 2.355 112 W HA -0.173 4.490 4.660 0.006 0.000 0.309 112 W C 2.409 178.942 176.519 0.023 0.000 1.206 112 W CA 2.023 59.401 57.345 0.056 0.000 1.284 112 W CB -0.187 29.309 29.460 0.061 0.000 1.145 112 W HN 0.259 nan 8.180 nan 0.000 0.502 113 R N -0.139 120.445 120.500 0.140 0.000 2.091 113 R HA -0.194 4.150 4.340 0.006 0.000 0.238 113 R C 1.900 178.094 176.300 -0.176 0.000 1.136 113 R CA 1.778 57.848 56.100 -0.050 0.000 0.959 113 R CB -0.798 29.553 30.300 0.085 0.000 0.856 113 R HN 0.237 nan 8.270 nan 0.000 0.437 114 N N 0.296 118.925 118.700 -0.119 0.000 2.106 114 N HA -0.103 4.640 4.740 0.006 0.000 0.188 114 N C 1.534 176.897 175.510 -0.245 0.000 1.029 114 N CA 1.226 54.184 53.050 -0.154 0.000 0.848 114 N CB -0.059 38.359 38.487 -0.114 0.000 1.007 114 N HN 0.204 nan 8.380 nan 0.000 0.423 115 R N -0.899 119.422 120.500 -0.298 0.000 2.335 115 R HA 0.299 4.642 4.340 0.006 0.000 0.210 115 R C 0.964 177.068 176.300 -0.327 0.000 0.892 115 R CA 0.158 56.022 56.100 -0.393 0.000 1.048 115 R CB 0.361 30.296 30.300 -0.608 0.000 1.067 115 R HN 0.283 nan 8.270 nan 0.000 0.524 116 c N -0.342 117.963 118.600 -0.492 0.000 2.683 116 c HA 0.133 4.707 4.570 0.006 0.000 0.491 116 c C 1.204 174.799 174.090 -0.824 0.000 1.342 116 c CA -0.401 55.561 56.329 -0.611 0.000 2.476 116 c CB -0.023 41.990 42.510 -0.828 0.000 3.150 116 c HN 0.384 nan 8.230 nan 0.000 0.551 117 Q N 2.400 121.440 119.800 -1.266 0.000 2.315 117 Q HA -0.014 4.329 4.340 0.006 0.000 0.289 117 Q C -0.293 175.469 176.000 -0.397 0.000 1.044 117 Q CA 0.836 56.058 55.803 -0.967 0.000 0.920 117 Q CB 0.188 28.410 28.738 -0.859 0.000 1.214 117 Q HN 0.603 nan 8.270 nan 0.000 0.392 118 N N 2.363 120.930 118.700 -0.222 0.000 2.735 118 N HA -0.185 4.558 4.740 0.006 0.000 0.248 118 N C -1.291 174.160 175.510 -0.098 0.000 1.083 118 N CA 1.119 54.104 53.050 -0.108 0.000 0.703 118 N CB -0.665 37.771 38.487 -0.084 0.000 1.005 118 N HN 0.629 nan 8.380 nan 0.000 0.550 119 R N 0.031 120.472 120.500 -0.098 0.000 2.837 119 R HA 0.258 4.601 4.340 0.006 0.000 0.271 119 R C -0.620 175.683 176.300 0.005 0.000 0.993 119 R CA -0.840 55.230 56.100 -0.051 0.000 0.931 119 R CB 1.261 31.523 30.300 -0.064 0.000 1.206 119 R HN -0.076 nan 8.270 nan 0.000 0.474 120 D N 2.110 122.521 120.400 0.019 0.000 2.383 120 D HA 0.048 4.692 4.640 0.006 0.000 0.245 120 D C 0.784 177.132 176.300 0.080 0.000 1.263 120 D CA -0.115 53.909 54.000 0.039 0.000 0.936 120 D CB 0.736 41.546 40.800 0.017 0.000 1.053 120 D HN 0.370 nan 8.370 nan 0.000 0.507 121 V N 1.885 121.881 119.914 0.137 0.000 3.331 121 V HA 0.247 4.371 4.120 0.006 0.000 0.332 121 V C 1.794 178.029 176.094 0.235 0.000 1.341 121 V CA -0.226 62.242 62.300 0.281 0.000 1.218 121 V CB -0.491 31.545 31.823 0.355 0.000 1.152 121 V HN 0.281 nan 8.190 nan 0.000 0.445 122 R N 1.599 122.164 120.500 0.108 0.000 2.120 122 R HA -0.181 4.162 4.340 0.006 0.000 0.234 122 R C 2.416 178.737 176.300 0.034 0.000 1.123 122 R CA 1.997 58.143 56.100 0.077 0.000 0.975 122 R CB -0.318 30.009 30.300 0.046 0.000 0.866 122 R HN 0.879 nan 8.270 nan 0.000 0.446 123 Q N -0.186 119.574 119.800 -0.066 0.000 2.152 123 Q HA -0.227 4.117 4.340 0.006 0.000 0.206 123 Q C 1.155 177.058 176.000 -0.163 0.000 0.985 123 Q CA 1.803 57.504 55.803 -0.170 0.000 0.863 123 Q CB -0.596 27.969 28.738 -0.288 0.000 0.904 123 Q HN 0.421 nan 8.270 nan 0.000 0.422 124 Y N 0.990 121.344 120.300 0.091 0.000 2.497 124 Y HA -0.061 4.491 4.550 0.004 0.000 0.292 124 Y C 2.114 178.054 175.900 0.066 0.000 1.137 124 Y CA 1.064 59.224 58.100 0.101 0.000 1.285 124 Y CB 0.209 38.753 38.460 0.140 0.000 0.991 124 Y HN 0.279 nan 8.280 nan 0.000 0.556 125 V N -2.621 117.391 119.914 0.164 0.000 3.432 125 V HA 0.133 4.256 4.120 0.006 0.000 0.298 125 V C 0.549 176.678 176.094 0.059 0.000 1.464 125 V CA -0.454 61.908 62.300 0.104 0.000 1.046 125 V CB -0.527 31.361 31.823 0.109 0.000 0.887 125 V HN 0.269 nan 8.190 nan 0.000 0.441 126 Q N 1.922 121.747 119.800 0.042 0.000 2.300 126 Q HA 0.363 4.707 4.340 0.006 0.000 0.280 126 Q C 0.983 176.994 176.000 0.018 0.000 1.033 126 Q CA 0.995 56.812 55.803 0.023 0.000 0.903 126 Q CB 0.588 29.331 28.738 0.008 0.000 1.195 126 Q HN 1.262 nan 8.270 nan 0.000 0.386 127 G N 2.552 111.362 108.800 0.016 0.000 2.148 127 G HA2 -0.298 3.665 3.960 0.006 0.000 0.254 127 G HA3 -0.298 3.665 3.960 0.006 0.000 0.254 127 G C 0.451 175.358 174.900 0.011 0.000 0.981 127 G CA 0.154 45.261 45.100 0.012 0.000 0.670 127 G HN 0.744 nan 8.290 nan 0.000 0.528 128 c N 0.076 118.685 118.600 0.015 0.000 2.673 128 c HA 0.543 5.117 4.570 0.006 0.000 0.264 128 c C 2.317 176.413 174.090 0.010 0.000 1.304 128 c CA 0.692 57.027 56.329 0.010 0.000 1.727 128 c CB -0.833 41.683 42.510 0.009 0.000 1.932 128 c HN 2.080 nan 8.230 nan 0.000 0.563 129 G N 1.209 110.017 108.800 0.013 0.000 2.160 129 G HA2 -0.145 3.818 3.960 0.006 0.000 0.244 129 G HA3 -0.145 3.818 3.960 0.006 0.000 0.244 129 G C 0.018 174.926 174.900 0.014 0.000 1.022 129 G CA 0.594 45.701 45.100 0.012 0.000 0.741 129 G HN 0.982 nan 8.290 nan 0.000 0.508 130 V N 0.000 119.926 119.914 0.020 0.000 2.409 130 V HA 0.000 4.123 4.120 0.006 0.000 0.244 130 V CA 0.000 62.315 62.300 0.024 0.000 1.235 130 V CB 0.000 31.838 31.823 0.026 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556