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 2bqe_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQVN SRYWcNDGKT PGAVNAAHLS cSALLQDNIA DAVAAAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.620 176.600 0.033 0.000 0.988 1 K CA 0.000 56.267 56.287 -0.033 0.000 0.838 1 K CB 0.000 32.421 32.500 -0.132 0.000 1.064 2 V N 5.205 125.124 119.914 0.009 0.000 2.311 2 V HA 0.401 4.524 4.120 0.004 0.000 0.275 2 V C -0.262 175.885 176.094 0.088 0.000 1.022 2 V CA -0.578 61.779 62.300 0.094 0.000 0.830 2 V CB 0.164 32.023 31.823 0.060 0.000 1.012 2 V HN 0.560 nan 8.190 nan 0.000 0.452 3 F N 2.572 122.529 119.950 0.012 0.000 2.450 3 F HA 0.247 4.776 4.527 0.003 0.000 0.339 3 F C 1.238 177.016 175.800 -0.036 0.000 1.146 3 F CA 0.027 58.001 58.000 -0.044 0.000 1.267 3 F CB 0.565 39.488 39.000 -0.127 0.000 1.178 3 F HN 0.455 nan 8.300 nan 0.000 0.585 4 E N 1.899 122.169 120.200 0.117 0.000 2.313 4 E HA 0.166 4.519 4.350 0.004 0.000 0.272 4 E C 0.956 177.531 176.600 -0.041 0.000 1.038 4 E CA -0.594 55.839 56.400 0.054 0.000 0.863 4 E CB 1.315 31.026 29.700 0.019 0.000 1.060 4 E HN 0.563 nan 8.360 nan 0.000 0.402 5 R N 1.627 122.079 120.500 -0.080 0.000 2.154 5 R HA -0.247 4.095 4.340 0.004 0.000 0.236 5 R C 1.870 178.072 176.300 -0.164 0.000 1.121 5 R CA 2.558 58.523 56.100 -0.225 0.000 0.915 5 R CB -0.516 29.785 30.300 0.001 0.000 0.856 5 R HN 0.671 nan 8.270 nan 0.000 0.431 6 c N 0.487 119.054 118.600 -0.055 0.000 2.422 6 c HA -0.044 4.529 4.570 0.004 0.000 0.279 6 c C 2.566 176.645 174.090 -0.018 0.000 1.305 6 c CA 0.796 57.108 56.329 -0.029 0.000 1.757 6 c CB -0.940 41.567 42.510 -0.005 0.000 1.962 6 c HN 0.668 nan 8.230 nan 0.000 0.499 7 E N 0.712 120.917 120.200 0.007 0.000 2.058 7 E HA -0.251 4.102 4.350 0.004 0.000 0.194 7 E C 2.063 178.728 176.600 0.109 0.000 0.997 7 E CA 1.228 57.669 56.400 0.069 0.000 0.801 7 E CB -0.208 29.548 29.700 0.093 0.000 0.746 7 E HN 0.520 nan 8.360 nan 0.000 0.450 8 L N 0.976 122.220 121.223 0.036 0.000 2.046 8 L HA -0.097 4.246 4.340 0.004 0.000 0.208 8 L C 2.326 179.085 176.870 -0.185 0.000 1.077 8 L CA 2.186 56.890 54.840 -0.226 0.000 0.747 8 L CB -0.796 40.920 42.059 -0.572 0.000 0.896 8 L HN 0.189 nan 8.230 nan 0.000 0.432 9 A N -0.181 122.563 122.820 -0.127 0.000 1.873 9 A HA -0.271 4.052 4.320 0.004 0.000 0.218 9 A C 2.430 179.994 177.584 -0.033 0.000 1.193 9 A CA 2.173 54.175 52.037 -0.058 0.000 0.629 9 A CB -0.635 18.353 19.000 -0.020 0.000 0.826 9 A HN 0.529 nan 8.150 nan 0.000 0.447 10 R N -1.203 119.287 120.500 -0.018 0.000 2.096 10 R HA -0.079 4.264 4.340 0.004 0.000 0.235 10 R C 2.274 178.567 176.300 -0.011 0.000 1.127 10 R CA 1.718 57.816 56.100 -0.005 0.000 0.968 10 R CB -0.737 29.567 30.300 0.007 0.000 0.861 10 R HN 0.559 nan 8.270 nan 0.000 0.440 11 T N 1.664 116.211 114.554 -0.012 0.000 2.746 11 T HA -0.064 4.289 4.350 0.004 0.000 0.267 11 T C 1.886 176.542 174.700 -0.073 0.000 1.039 11 T CA 0.974 63.065 62.100 -0.016 0.000 1.142 11 T CB -0.096 68.795 68.868 0.038 0.000 0.866 11 T HN 0.132 nan 8.240 nan 0.000 0.444 12 L N 0.461 121.616 121.223 -0.113 0.000 2.141 12 L HA -0.040 4.302 4.340 0.004 0.000 0.209 12 L C 2.651 179.456 176.870 -0.109 0.000 1.094 12 L CA 1.177 55.932 54.840 -0.143 0.000 0.763 12 L CB -0.401 41.572 42.059 -0.143 0.000 0.908 12 L HN 0.205 nan 8.230 nan 0.000 0.437 13 K N 0.470 120.837 120.400 -0.054 0.000 2.026 13 K HA -0.215 4.108 4.320 0.004 0.000 0.208 13 K C 2.323 178.906 176.600 -0.029 0.000 1.048 13 K CA 1.281 57.553 56.287 -0.024 0.000 0.929 13 K CB -0.019 32.482 32.500 0.000 0.000 0.713 13 K HN 0.038 nan 8.250 nan 0.000 0.439 14 R N 0.348 120.830 120.500 -0.030 0.000 2.120 14 R HA -0.042 4.301 4.340 0.004 0.000 0.234 14 R C 1.655 177.930 176.300 -0.041 0.000 1.123 14 R CA 1.100 57.185 56.100 -0.025 0.000 0.975 14 R CB -0.068 30.223 30.300 -0.016 0.000 0.866 14 R HN 0.224 nan 8.270 nan 0.000 0.446 15 L N -0.209 120.971 121.223 -0.071 0.000 2.627 15 L HA 0.192 4.535 4.340 0.004 0.000 0.233 15 L C 0.861 177.656 176.870 -0.125 0.000 1.144 15 L CA 0.417 55.196 54.840 -0.102 0.000 0.892 15 L CB 0.304 42.280 42.059 -0.137 0.000 1.039 15 L HN 0.489 nan 8.230 nan 0.000 0.442 16 G N -0.234 108.515 108.800 -0.084 0.000 2.225 16 G HA2 -0.277 3.686 3.960 0.004 0.000 0.264 16 G HA3 -0.277 3.686 3.960 0.004 0.000 0.264 16 G C 0.736 175.598 174.900 -0.063 0.000 1.060 16 G CA 0.206 45.279 45.100 -0.046 0.000 0.833 16 G HN 0.158 nan 8.290 nan 0.000 0.498 17 M N -0.181 119.335 119.600 -0.140 0.000 2.501 17 M HA 0.137 4.620 4.480 0.004 0.000 0.261 17 M C 0.904 177.278 176.300 0.122 0.000 1.129 17 M CA 0.206 55.373 55.300 -0.221 0.000 1.126 17 M CB -0.388 31.815 32.600 -0.662 0.000 1.359 17 M HN 0.276 nan 8.290 nan 0.000 0.471 18 D N 1.328 121.797 120.400 0.116 0.000 2.349 18 D HA 0.292 4.935 4.640 0.004 0.000 0.266 18 D C 1.153 177.566 176.300 0.189 0.000 1.293 18 D CA 1.325 55.433 54.000 0.180 0.000 0.926 18 D CB 0.052 40.918 40.800 0.110 0.000 1.090 18 D HN 0.577 nan 8.370 nan 0.000 0.502 19 G N 3.573 112.512 108.800 0.232 0.000 2.141 19 G HA2 -0.326 3.636 3.960 0.004 0.000 0.242 19 G HA3 -0.326 3.636 3.960 0.004 0.000 0.242 19 G C 0.215 175.217 174.900 0.169 0.000 0.982 19 G CA 0.094 45.286 45.100 0.154 0.000 0.662 19 G HN 0.593 nan 8.290 nan 0.000 0.527 20 Y N 2.383 122.797 120.300 0.189 0.000 2.650 20 Y HA 0.381 4.934 4.550 0.004 0.000 0.331 20 Y C 1.529 177.508 175.900 0.131 0.000 1.165 20 Y CA 0.375 58.570 58.100 0.159 0.000 1.473 20 Y CB 0.323 38.892 38.460 0.182 0.000 1.224 20 Y HN 0.341 nan 8.280 nan 0.000 0.533 21 R N 4.276 124.532 120.500 -0.408 0.000 3.516 21 R HA -0.217 4.126 4.340 0.004 0.000 0.271 21 R C 0.980 177.201 176.300 -0.132 0.000 1.098 21 R CA 0.992 56.921 56.100 -0.285 0.000 0.732 21 R CB -2.077 28.061 30.300 -0.269 0.000 1.152 21 R HN 1.398 nan 8.270 nan 0.000 0.455 22 G N -0.501 108.248 108.800 -0.085 0.000 2.162 22 G HA2 -0.321 3.641 3.960 0.004 0.000 0.260 22 G HA3 -0.321 3.641 3.960 0.004 0.000 0.260 22 G C 0.251 175.109 174.900 -0.069 0.000 0.976 22 G CA 0.351 45.414 45.100 -0.062 0.000 0.655 22 G HN 0.423 nan 8.290 nan 0.000 0.533 23 I N 2.616 123.148 120.570 -0.063 0.000 2.307 23 I HA 0.386 4.559 4.170 0.004 0.000 0.289 23 I C 1.177 177.280 176.117 -0.024 0.000 1.021 23 I CA -0.250 60.936 61.300 -0.189 0.000 1.224 23 I CB 1.396 39.063 38.000 -0.555 0.000 1.376 23 I HN 0.317 nan 8.210 nan 0.000 0.470 24 S N 5.519 121.208 115.700 -0.019 0.000 2.584 24 S HA 0.076 4.548 4.470 0.004 0.000 0.270 24 S C 0.976 175.684 174.600 0.180 0.000 1.346 24 S CA -0.636 57.618 58.200 0.090 0.000 1.018 24 S CB 1.182 64.429 63.200 0.078 0.000 0.899 24 S HN 0.613 nan 8.310 nan 0.000 0.542 25 L N 2.261 123.627 121.223 0.238 0.000 2.046 25 L HA 0.039 4.382 4.340 0.004 0.000 0.208 25 L C 2.624 179.642 176.870 0.246 0.000 1.077 25 L CA 2.365 57.381 54.840 0.293 0.000 0.747 25 L CB -1.647 40.520 42.059 0.180 0.000 0.896 25 L HN 0.958 nan 8.230 nan 0.000 0.432 26 A N -0.609 122.325 122.820 0.189 0.000 1.978 26 A HA -0.238 4.085 4.320 0.004 0.000 0.220 26 A C 2.146 179.833 177.584 0.171 0.000 1.170 26 A CA 1.960 54.121 52.037 0.208 0.000 0.636 26 A CB -0.745 18.378 19.000 0.206 0.000 0.810 26 A HN 0.640 nan 8.150 nan 0.000 0.448 27 N N -1.301 117.472 118.700 0.122 0.000 2.216 27 N HA -0.139 4.604 4.740 0.004 0.000 0.183 27 N C 1.605 177.124 175.510 0.015 0.000 1.017 27 N CA 1.242 54.347 53.050 0.091 0.000 0.861 27 N CB -0.351 38.143 38.487 0.011 0.000 0.986 27 N HN 0.770 nan 8.380 nan 0.000 0.428 28 W N 1.164 122.468 121.300 0.006 0.000 2.363 28 W HA 0.015 4.677 4.660 0.003 0.000 0.296 28 W C 2.364 178.911 176.519 0.046 0.000 1.212 28 W CA 0.193 57.516 57.345 -0.038 0.000 1.260 28 W CB -0.099 29.330 29.460 -0.052 0.000 1.131 28 W HN 0.006 nan 8.180 nan 0.000 0.530 29 M N -0.917 118.837 119.600 0.257 0.000 2.132 29 M HA -0.182 4.300 4.480 0.004 0.000 0.263 29 M C 2.206 178.476 176.300 -0.050 0.000 1.065 29 M CA 1.186 56.579 55.300 0.156 0.000 1.122 29 M CB -1.911 30.797 32.600 0.180 0.000 1.365 29 M HN 0.186 nan 8.290 nan 0.000 0.411 30 c N 0.643 119.043 118.600 -0.334 0.000 2.425 30 c HA -0.151 4.421 4.570 0.004 0.000 0.277 30 c C 2.811 176.858 174.090 -0.073 0.000 1.280 30 c CA 0.808 56.741 56.329 -0.660 0.000 1.744 30 c CB -1.243 40.981 42.510 -0.477 0.000 1.989 30 c HN 0.521 nan 8.230 nan 0.000 0.491 31 L N 2.077 123.348 121.223 0.080 0.000 1.994 31 L HA 0.067 4.409 4.340 0.004 0.000 0.208 31 L C 2.679 179.596 176.870 0.078 0.000 1.071 31 L CA 2.705 57.607 54.840 0.104 0.000 0.745 31 L CB -1.064 40.967 42.059 -0.046 0.000 0.892 31 L HN 0.332 nan 8.230 nan 0.000 0.431 32 A N -0.364 122.542 122.820 0.143 0.000 1.908 32 A HA -0.284 4.038 4.320 0.004 0.000 0.218 32 A C 2.335 179.854 177.584 -0.108 0.000 1.181 32 A CA 2.105 54.163 52.037 0.035 0.000 0.627 32 A CB -0.714 18.308 19.000 0.037 0.000 0.818 32 A HN 0.516 nan 8.150 nan 0.000 0.445 33 K N -0.800 119.465 120.400 -0.224 0.000 2.009 33 K HA -0.199 4.123 4.320 0.004 0.000 0.210 33 K C 1.590 177.790 176.600 -0.667 0.000 1.049 33 K CA 2.156 57.983 56.287 -0.768 0.000 0.929 33 K CB -0.638 31.437 32.500 -0.708 0.000 0.714 33 K HN 0.644 nan 8.250 nan 0.000 0.440 34 W N 0.836 122.048 121.300 -0.146 0.000 2.518 34 W HA 0.066 4.727 4.660 0.002 0.000 0.273 34 W C 2.112 178.600 176.519 -0.052 0.000 1.247 34 W CA 0.155 57.451 57.345 -0.083 0.000 1.288 34 W CB 0.230 29.659 29.460 -0.052 0.000 1.107 34 W HN 0.108 nan 8.180 nan 0.000 0.586 35 E N -0.255 120.008 120.200 0.104 0.000 2.076 35 E HA -0.108 4.245 4.350 0.004 0.000 0.190 35 E C 1.984 178.603 176.600 0.032 0.000 0.979 35 E CA 1.835 58.288 56.400 0.088 0.000 0.807 35 E CB -0.402 29.332 29.700 0.057 0.000 0.761 35 E HN 0.315 nan 8.360 nan 0.000 0.454 36 S N -2.522 113.147 115.700 -0.052 0.000 2.744 36 S HA 0.317 4.789 4.470 0.004 0.000 0.265 36 S C 1.284 175.808 174.600 -0.128 0.000 1.065 36 S CA 0.475 58.638 58.200 -0.062 0.000 1.191 36 S CB 1.073 64.244 63.200 -0.049 0.000 1.150 36 S HN 0.240 nan 8.310 nan 0.000 0.646 37 G N 1.402 110.034 108.800 -0.280 0.000 2.198 37 G HA2 -0.275 3.687 3.960 0.004 0.000 0.257 37 G HA3 -0.275 3.687 3.960 0.004 0.000 0.257 37 G C 0.221 174.941 174.900 -0.301 0.000 1.042 37 G CA 0.010 44.852 45.100 -0.430 0.000 0.791 37 G HN 0.920 nan 8.290 nan 0.000 0.502 38 Y N -2.994 117.238 120.300 -0.113 0.000 4.032 38 Y HA -0.189 4.365 4.550 0.006 0.000 0.230 38 Y C 0.759 176.658 175.900 -0.001 0.000 1.202 38 Y CA 0.386 58.428 58.100 -0.096 0.000 1.878 38 Y CB -2.262 36.181 38.460 -0.029 0.000 1.586 38 Y HN 0.708 nan 8.280 nan 0.000 0.673 39 N N 0.772 119.522 118.700 0.082 0.000 2.444 39 N HA 0.296 5.039 4.740 0.004 0.000 0.262 39 N C 1.010 176.555 175.510 0.058 0.000 0.974 39 N CA 0.337 53.437 53.050 0.082 0.000 0.933 39 N CB 1.258 39.768 38.487 0.038 0.000 1.137 39 N HN 0.230 nan 8.380 nan 0.000 0.498 40 T N 1.259 115.872 114.554 0.097 0.000 2.962 40 T HA -0.134 4.219 4.350 0.004 0.000 0.270 40 T C 1.228 175.974 174.700 0.076 0.000 1.088 40 T CA 0.946 63.092 62.100 0.077 0.000 1.127 40 T CB -0.100 68.842 68.868 0.124 0.000 0.883 40 T HN 0.686 nan 8.240 nan 0.000 0.493 41 R N 1.327 121.869 120.500 0.070 0.000 2.359 41 R HA 0.655 4.998 4.340 0.004 0.000 0.231 41 R C 0.814 177.157 176.300 0.072 0.000 0.913 41 R CA 0.041 56.187 56.100 0.076 0.000 1.075 41 R CB -0.289 30.047 30.300 0.060 0.000 1.087 41 R HN 0.301 nan 8.270 nan 0.000 0.515 42 A N 1.634 124.489 122.820 0.058 0.000 2.524 42 A HA 0.303 4.625 4.320 0.004 0.000 0.250 42 A C 0.192 177.801 177.584 0.042 0.000 1.078 42 A CA 0.446 52.508 52.037 0.043 0.000 0.761 42 A CB -0.004 19.014 19.000 0.030 0.000 1.012 42 A HN 0.514 nan 8.150 nan 0.000 0.500 43 T N 0.187 114.745 114.554 0.007 0.000 2.909 43 T HA 0.665 5.018 4.350 0.004 0.000 0.299 43 T C -0.874 173.792 174.700 -0.056 0.000 1.073 43 T CA -0.895 61.157 62.100 -0.080 0.000 0.999 43 T CB 1.547 70.353 68.868 -0.105 0.000 1.098 43 T HN 0.536 nan 8.240 nan 0.000 0.477 44 N N 0.699 119.346 118.700 -0.088 0.000 2.500 44 N HA 0.397 5.139 4.740 0.004 0.000 0.291 44 N C -2.083 173.434 175.510 0.011 0.000 1.092 44 N CA -0.606 52.439 53.050 -0.008 0.000 0.890 44 N CB 1.428 39.925 38.487 0.017 0.000 1.466 44 N HN 0.747 nan 8.380 nan 0.000 0.507 45 Y N 2.786 123.045 120.300 -0.068 0.000 2.336 45 Y HA 0.403 4.955 4.550 0.003 0.000 0.335 45 Y C -0.485 175.404 175.900 -0.017 0.000 1.046 45 Y CA -0.504 57.566 58.100 -0.051 0.000 1.198 45 Y CB 0.588 39.026 38.460 -0.036 0.000 1.182 45 Y HN 0.449 nan 8.280 nan 0.000 0.502 46 N N 6.101 124.434 118.700 -0.611 0.000 2.589 46 N HA 0.227 4.970 4.740 0.004 0.000 0.232 46 N C 0.495 175.507 175.510 -0.830 0.000 1.015 46 N CA 0.332 53.090 53.050 -0.487 0.000 0.931 46 N CB 1.652 39.991 38.487 -0.247 0.000 1.150 46 N HN 0.879 nan 8.380 nan 0.000 0.512 47 A N 2.170 124.600 122.820 -0.651 0.000 1.972 47 A HA -0.084 4.239 4.320 0.004 0.000 0.219 47 A C 2.081 179.550 177.584 -0.192 0.000 1.169 47 A CA 1.873 53.678 52.037 -0.386 0.000 0.635 47 A CB -0.600 18.382 19.000 -0.030 0.000 0.810 47 A HN 0.607 nan 8.150 nan 0.000 0.446 48 G N 0.355 109.060 108.800 -0.158 0.000 2.422 48 G HA2 -0.193 3.770 3.960 0.004 0.000 0.218 48 G HA3 -0.193 3.770 3.960 0.004 0.000 0.218 48 G C 1.032 175.883 174.900 -0.081 0.000 1.146 48 G CA 1.454 46.503 45.100 -0.085 0.000 0.769 48 G HN 0.710 nan 8.290 nan 0.000 0.547 49 D N -1.805 118.523 120.400 -0.120 0.000 2.469 49 D HA 0.064 4.706 4.640 0.004 0.000 0.213 49 D C 1.041 177.286 176.300 -0.091 0.000 1.135 49 D CA -0.520 53.429 54.000 -0.085 0.000 0.834 49 D CB -0.220 40.543 40.800 -0.062 0.000 1.009 49 D HN 0.275 nan 8.370 nan 0.000 0.507 50 R N -0.181 120.225 120.500 -0.157 0.000 3.776 50 R HA -0.131 4.212 4.340 0.004 0.000 0.312 50 R C -0.307 176.004 176.300 0.019 0.000 1.181 50 R CA 0.952 57.028 56.100 -0.040 0.000 0.836 50 R CB -2.870 27.478 30.300 0.079 0.000 1.324 50 R HN 0.501 nan 8.270 nan 0.000 0.501 51 S N -1.305 114.335 115.700 -0.101 0.000 2.704 51 S HA 0.780 5.253 4.470 0.004 0.000 0.305 51 S C -0.005 174.599 174.600 0.008 0.000 1.107 51 S CA -0.638 57.561 58.200 -0.002 0.000 0.993 51 S CB 2.900 66.080 63.200 -0.034 0.000 1.110 51 S HN 0.090 nan 8.310 nan 0.000 0.534 52 T N 1.546 116.152 114.554 0.085 0.000 2.893 52 T HA 0.487 4.840 4.350 0.004 0.000 0.293 52 T C -1.737 172.909 174.700 -0.091 0.000 1.027 52 T CA -0.717 61.364 62.100 -0.032 0.000 0.988 52 T CB 1.395 70.183 68.868 -0.134 0.000 1.043 52 T HN 0.623 nan 8.240 nan 0.000 0.461 53 D N 1.837 122.160 120.400 -0.128 0.000 2.198 53 D HA 0.365 5.007 4.640 0.004 0.000 0.245 53 D C -0.853 175.363 176.300 -0.140 0.000 1.079 53 D CA 0.027 54.039 54.000 0.021 0.000 0.854 53 D CB 1.069 41.936 40.800 0.112 0.000 1.148 53 D HN 0.427 nan 8.370 nan 0.000 0.456 54 Y N 0.379 120.788 120.300 0.182 0.000 2.393 54 Y HA 0.498 5.051 4.550 0.005 0.000 0.341 54 Y C 1.184 177.171 175.900 0.145 0.000 0.988 54 Y CA -0.335 57.854 58.100 0.148 0.000 1.078 54 Y CB 2.109 40.651 38.460 0.136 0.000 1.203 54 Y HN 0.640 nan 8.280 nan 0.000 0.453 55 G N 1.906 110.859 108.800 0.254 0.000 2.741 55 G HA2 -0.299 3.663 3.960 0.004 0.000 0.222 55 G HA3 -0.299 3.663 3.960 0.004 0.000 0.222 55 G C 0.617 175.548 174.900 0.052 0.000 1.364 55 G CA -0.079 45.111 45.100 0.150 0.000 0.866 55 G HN 0.870 nan 8.290 nan 0.000 0.555 56 I N -1.026 119.495 120.570 -0.081 0.000 2.335 56 I HA -0.044 4.129 4.170 0.004 0.000 0.251 56 I C 1.970 177.858 176.117 -0.383 0.000 1.129 56 I CA 1.952 63.073 61.300 -0.299 0.000 1.402 56 I CB -0.139 37.541 38.000 -0.532 0.000 1.069 56 I HN 0.383 nan 8.210 nan 0.000 0.424 57 F N 0.573 120.536 119.950 0.023 0.000 2.695 57 F HA 0.235 4.765 4.527 0.005 0.000 0.303 57 F C 0.640 176.522 175.800 0.137 0.000 1.091 57 F CA -0.486 57.498 58.000 -0.027 0.000 1.300 57 F CB -0.161 38.816 39.000 -0.040 0.000 1.071 57 F HN -0.019 nan 8.300 nan 0.000 0.578 58 Q N 0.837 120.826 119.800 0.315 0.000 2.447 58 Q HA -0.159 4.184 4.340 0.004 0.000 0.348 58 Q C -0.484 175.825 176.000 0.515 0.000 1.421 58 Q CA 0.279 56.291 55.803 0.348 0.000 0.978 58 Q CB -1.727 27.181 28.738 0.284 0.000 1.191 58 Q HN 0.116 nan 8.270 nan 0.000 0.371 59 V N 1.873 122.085 119.914 0.496 0.000 2.530 59 V HA 0.145 4.268 4.120 0.004 0.000 0.282 59 V C 1.082 177.463 176.094 0.479 0.000 1.048 59 V CA -0.366 62.230 62.300 0.494 0.000 0.997 59 V CB 1.460 33.538 31.823 0.425 0.000 0.987 59 V HN 0.409 nan 8.190 nan 0.000 0.477 60 N N 2.734 121.738 118.700 0.506 0.000 2.488 60 N HA 0.023 4.766 4.740 0.004 0.000 0.274 60 N C 1.271 176.985 175.510 0.339 0.000 1.111 60 N CA 0.305 53.596 53.050 0.402 0.000 0.974 60 N CB 1.481 40.187 38.487 0.365 0.000 1.089 60 N HN 0.788 nan 8.380 nan 0.000 0.465 61 S N 3.302 119.164 115.700 0.271 0.000 2.515 61 S HA -0.088 4.384 4.470 0.004 0.000 0.231 61 S C 1.659 176.234 174.600 -0.042 0.000 0.987 61 S CA 0.404 58.710 58.200 0.177 0.000 0.936 61 S CB 0.021 63.393 63.200 0.287 0.000 0.766 61 S HN 0.689 nan 8.310 nan 0.000 0.528 62 R N -0.360 120.019 120.500 -0.202 0.000 2.153 62 R HA 0.056 4.399 4.340 0.004 0.000 0.218 62 R C 0.909 176.725 176.300 -0.808 0.000 1.072 62 R CA 1.196 56.959 56.100 -0.561 0.000 0.990 62 R CB -0.020 29.764 30.300 -0.861 0.000 0.889 62 R HN 0.599 nan 8.270 nan 0.000 0.452 63 Y N -3.516 116.555 120.300 -0.382 0.000 2.572 63 Y HA 0.175 4.727 4.550 0.004 0.000 0.274 63 Y C 0.953 176.298 175.900 -0.925 0.000 1.135 63 Y CA -0.518 57.090 58.100 -0.820 0.000 1.230 63 Y CB 0.069 37.718 38.460 -1.352 0.000 1.293 63 Y HN 0.009 nan 8.280 nan 0.000 0.501 64 W N -0.146 121.225 121.300 0.119 0.000 2.915 64 W HA 0.364 5.026 4.660 0.004 0.000 0.276 64 W C 0.345 176.874 176.519 0.017 0.000 1.215 64 W CA -0.199 57.181 57.345 0.059 0.000 1.514 64 W CB 0.504 30.017 29.460 0.090 0.000 1.017 64 W HN 0.005 nan 8.180 nan 0.000 0.598 65 c N -0.421 118.278 118.600 0.165 0.000 3.173 65 c HA 0.664 5.236 4.570 0.004 0.000 0.310 65 c C -0.716 173.370 174.090 -0.007 0.000 1.306 65 c CA -1.337 55.032 56.329 0.067 0.000 1.426 65 c CB 1.003 43.548 42.510 0.058 0.000 1.800 65 c HN 0.156 nan 8.230 nan 0.000 0.470 66 N N 0.965 119.642 118.700 -0.038 0.000 2.419 66 N HA 0.505 5.247 4.740 0.004 0.000 0.277 66 N C 0.086 175.559 175.510 -0.062 0.000 1.006 66 N CA -0.056 52.968 53.050 -0.043 0.000 0.923 66 N CB 1.155 39.624 38.487 -0.030 0.000 1.140 66 N HN 0.869 nan 8.380 nan 0.000 0.488 67 D N 2.090 122.472 120.400 -0.030 0.000 2.500 67 D HA 0.200 4.843 4.640 0.004 0.000 0.217 67 D C 1.181 177.490 176.300 0.015 0.000 1.159 67 D CA 0.287 54.276 54.000 -0.018 0.000 0.828 67 D CB -0.326 40.503 40.800 0.049 0.000 1.039 67 D HN 0.704 nan 8.370 nan 0.000 0.512 68 G N 2.208 111.012 108.800 0.006 0.000 2.412 68 G HA2 -0.456 3.507 3.960 0.004 0.000 0.252 68 G HA3 -0.456 3.507 3.960 0.004 0.000 0.252 68 G C 1.036 175.946 174.900 0.016 0.000 1.038 68 G CA 0.906 46.010 45.100 0.007 0.000 0.628 68 G HN 0.628 nan 8.290 nan 0.000 0.531 69 K N 0.230 120.652 120.400 0.036 0.000 2.372 69 K HA 0.400 4.723 4.320 0.004 0.000 0.200 69 K C 0.059 176.691 176.600 0.055 0.000 1.022 69 K CA 0.519 56.832 56.287 0.043 0.000 1.125 69 K CB 0.351 32.880 32.500 0.049 0.000 0.855 69 K HN 0.214 nan 8.250 nan 0.000 0.524 70 T N 4.023 118.601 114.554 0.041 0.000 2.733 70 T HA 0.274 4.626 4.350 0.004 0.000 0.294 70 T C -2.528 172.160 174.700 -0.019 0.000 0.956 70 T CA -1.546 60.568 62.100 0.024 0.000 0.987 70 T CB 1.301 70.174 68.868 0.008 0.000 0.920 70 T HN 0.070 nan 8.240 nan 0.000 0.470 71 P HA 0.192 nan 4.420 nan 0.000 0.268 71 P C 0.993 178.251 177.300 -0.069 0.000 1.208 71 P CA 0.214 63.295 63.100 -0.031 0.000 0.777 71 P CB 0.245 31.933 31.700 -0.019 0.000 0.875 72 G N 1.071 109.832 108.800 -0.064 0.000 2.416 72 G HA2 -0.114 3.848 3.960 0.004 0.000 0.301 72 G HA3 -0.114 3.848 3.960 0.004 0.000 0.301 72 G C 0.486 175.301 174.900 -0.142 0.000 0.985 72 G CA 0.256 45.304 45.100 -0.086 0.000 0.934 72 G HN 0.818 nan 8.290 nan 0.000 0.513 73 A N -1.422 121.315 122.820 -0.139 0.000 2.271 73 A HA 0.881 5.204 4.320 0.004 0.000 0.288 73 A C 0.271 177.755 177.584 -0.166 0.000 1.094 73 A CA 0.100 52.021 52.037 -0.193 0.000 0.828 73 A CB 1.593 20.505 19.000 -0.145 0.000 1.091 73 A HN 1.171 nan 8.150 nan 0.000 0.493 74 V N 0.631 120.417 119.914 -0.214 0.000 3.078 74 V HA 0.430 4.553 4.120 0.004 0.000 0.311 74 V C -0.775 175.190 176.094 -0.215 0.000 1.138 74 V CA -0.882 61.310 62.300 -0.180 0.000 1.007 74 V CB 2.396 34.116 31.823 -0.172 0.000 1.045 74 V HN 0.871 nan 8.190 nan 0.000 0.432 75 N N 0.985 119.541 118.700 -0.241 0.000 2.776 75 N HA 0.545 5.287 4.740 0.004 0.000 0.245 75 N C 0.503 175.630 175.510 -0.638 0.000 1.121 75 N CA 0.295 53.148 53.050 -0.329 0.000 0.852 75 N CB 1.548 39.891 38.487 -0.239 0.000 1.142 75 N HN 0.798 nan 8.380 nan 0.000 0.514 76 A N 2.123 124.713 122.820 -0.383 0.000 1.855 76 A HA 0.013 4.336 4.320 0.004 0.000 0.215 76 A C 1.945 179.480 177.584 -0.082 0.000 1.191 76 A CA 1.762 53.657 52.037 -0.236 0.000 0.613 76 A CB -0.654 18.237 19.000 -0.182 0.000 0.829 76 A HN 0.542 nan 8.150 nan 0.000 0.442 77 A N -2.152 120.742 122.820 0.123 0.000 2.066 77 A HA 0.108 4.430 4.320 0.004 0.000 0.218 77 A C 0.901 178.585 177.584 0.167 0.000 1.157 77 A CA 1.415 53.571 52.037 0.199 0.000 0.670 77 A CB -0.641 18.508 19.000 0.248 0.000 0.804 77 A HN 0.841 nan 8.150 nan 0.000 0.453 78 H N -2.812 116.318 119.070 0.099 0.000 2.903 78 H HA -0.107 4.451 4.556 0.005 0.000 0.285 78 H C -0.283 175.072 175.328 0.044 0.000 1.231 78 H CA 0.669 56.751 56.048 0.056 0.000 1.135 78 H CB -2.048 27.741 29.762 0.045 0.000 1.328 78 H HN 0.457 nan 8.280 nan 0.000 0.388 79 L N -0.397 120.886 121.223 0.099 0.000 2.332 79 L HA 0.496 4.838 4.340 0.004 0.000 0.269 79 L C 0.674 177.557 176.870 0.021 0.000 1.016 79 L CA -0.778 54.101 54.840 0.066 0.000 0.809 79 L CB 1.769 43.868 42.059 0.067 0.000 1.280 79 L HN 0.209 nan 8.230 nan 0.000 0.447 80 S N -0.622 115.077 115.700 -0.002 0.000 2.537 80 S HA 0.094 4.567 4.470 0.004 0.000 0.275 80 S C 0.972 175.511 174.600 -0.101 0.000 1.272 80 S CA -0.836 57.337 58.200 -0.046 0.000 1.050 80 S CB 1.021 64.200 63.200 -0.036 0.000 0.961 80 S HN 0.701 nan 8.310 nan 0.000 0.496 81 c N 3.531 121.999 118.600 -0.219 0.000 2.419 81 c HA -0.028 4.544 4.570 0.004 0.000 0.283 81 c C 3.001 176.867 174.090 -0.372 0.000 1.373 81 c CA 1.018 57.075 56.329 -0.453 0.000 1.781 81 c CB -1.829 40.026 42.510 -1.092 0.000 1.886 81 c HN 0.989 nan 8.230 nan 0.000 0.520 82 S N 1.059 116.630 115.700 -0.215 0.000 2.383 82 S HA -0.148 4.324 4.470 0.004 0.000 0.229 82 S C 2.054 176.632 174.600 -0.037 0.000 1.030 82 S CA 1.537 59.681 58.200 -0.094 0.000 1.002 82 S CB -0.268 62.901 63.200 -0.051 0.000 0.829 82 S HN 0.648 nan 8.310 nan 0.000 0.467 83 A N 0.987 123.788 122.820 -0.032 0.000 2.070 83 A HA 0.107 4.430 4.320 0.004 0.000 0.220 83 A C 1.814 179.414 177.584 0.027 0.000 1.159 83 A CA 1.092 53.132 52.037 0.004 0.000 0.656 83 A CB -0.555 18.451 19.000 0.010 0.000 0.800 83 A HN 0.616 nan 8.150 nan 0.000 0.453 84 L N -0.942 120.299 121.223 0.030 0.000 2.629 84 L HA 0.213 4.555 4.340 0.004 0.000 0.230 84 L C 0.912 177.846 176.870 0.107 0.000 1.151 84 L CA -0.005 54.885 54.840 0.083 0.000 0.924 84 L CB -0.091 42.047 42.059 0.130 0.000 1.137 84 L HN 0.301 nan 8.230 nan 0.000 0.457 85 L N -1.017 120.257 121.223 0.084 0.000 2.906 85 L HA 0.219 4.561 4.340 0.004 0.000 0.255 85 L C 0.724 177.636 176.870 0.069 0.000 1.166 85 L CA -0.112 54.787 54.840 0.098 0.000 0.977 85 L CB 0.332 42.462 42.059 0.117 0.000 1.313 85 L HN 0.315 nan 8.230 nan 0.000 0.549 86 Q N 0.123 119.957 119.800 0.057 0.000 2.396 86 Q HA 0.020 4.362 4.340 0.004 0.000 0.221 86 Q C 0.096 176.131 176.000 0.059 0.000 1.025 86 Q CA -0.327 55.504 55.803 0.046 0.000 0.946 86 Q CB 1.111 29.872 28.738 0.038 0.000 1.224 86 Q HN 0.018 nan 8.270 nan 0.000 0.539 87 D N -0.013 120.413 120.400 0.044 0.000 2.249 87 D HA -0.068 4.575 4.640 0.004 0.000 0.205 87 D C 0.076 176.428 176.300 0.087 0.000 0.962 87 D CA 0.708 54.735 54.000 0.045 0.000 0.860 87 D CB 0.085 40.874 40.800 -0.017 0.000 0.955 87 D HN 0.319 nan 8.370 nan 0.000 0.505 88 N N 1.536 120.275 118.700 0.065 0.000 2.401 88 N HA 0.020 4.763 4.740 0.004 0.000 0.255 88 N C 0.902 176.458 175.510 0.076 0.000 1.110 88 N CA -0.121 52.972 53.050 0.073 0.000 0.949 88 N CB 0.659 39.168 38.487 0.038 0.000 1.110 88 N HN 0.133 nan 8.380 nan 0.000 0.490 89 I N 1.373 121.999 120.570 0.093 0.000 3.749 89 I HA 0.173 4.345 4.170 0.004 0.000 0.314 89 I C 1.435 177.556 176.117 0.007 0.000 1.267 89 I CA -0.195 61.124 61.300 0.032 0.000 1.169 89 I CB -0.046 37.922 38.000 -0.055 0.000 1.009 89 I HN 0.311 nan 8.210 nan 0.000 0.444 90 A N 1.862 124.687 122.820 0.009 0.000 1.908 90 A HA -0.212 4.111 4.320 0.004 0.000 0.218 90 A C 1.916 179.494 177.584 -0.011 0.000 1.181 90 A CA 2.198 54.227 52.037 -0.013 0.000 0.627 90 A CB -0.531 18.465 19.000 -0.008 0.000 0.818 90 A HN 0.519 nan 8.150 nan 0.000 0.445 91 D N -0.181 120.226 120.400 0.012 0.000 2.149 91 D HA 0.034 4.676 4.640 0.004 0.000 0.201 91 D C 2.209 178.534 176.300 0.042 0.000 0.972 91 D CA 1.301 55.314 54.000 0.022 0.000 0.835 91 D CB -0.398 40.421 40.800 0.031 0.000 0.966 91 D HN 0.433 nan 8.370 nan 0.000 0.476 92 A N 0.727 123.587 122.820 0.066 0.000 1.933 92 A HA -0.113 4.210 4.320 0.004 0.000 0.218 92 A C 2.504 180.175 177.584 0.147 0.000 1.175 92 A CA 0.955 53.076 52.037 0.141 0.000 0.628 92 A CB -0.637 18.442 19.000 0.132 0.000 0.814 92 A HN 0.129 nan 8.150 nan 0.000 0.444 93 V N -0.276 119.666 119.914 0.046 0.000 2.358 93 V HA -0.213 3.910 4.120 0.004 0.000 0.246 93 V C 3.053 179.015 176.094 -0.220 0.000 1.047 93 V CA 1.846 64.075 62.300 -0.118 0.000 1.035 93 V CB -1.058 30.668 31.823 -0.161 0.000 0.658 93 V HN 0.608 nan 8.190 nan 0.000 0.452 94 A N -0.114 122.629 122.820 -0.128 0.000 1.933 94 A HA -0.123 4.200 4.320 0.004 0.000 0.218 94 A C 2.401 179.932 177.584 -0.087 0.000 1.175 94 A CA 2.102 54.067 52.037 -0.120 0.000 0.628 94 A CB -0.715 18.256 19.000 -0.049 0.000 0.814 94 A HN 0.565 nan 8.150 nan 0.000 0.444 95 A N -0.138 122.666 122.820 -0.028 0.000 1.873 95 A HA 0.193 4.515 4.320 0.004 0.000 0.215 95 A C 2.521 180.050 177.584 -0.091 0.000 1.186 95 A CA 2.009 54.051 52.037 0.008 0.000 0.616 95 A CB -1.066 17.994 19.000 0.101 0.000 0.823 95 A HN 1.068 nan 8.150 nan 0.000 0.442 96 A N -0.188 122.567 122.820 -0.108 0.000 1.940 96 A HA -0.189 4.133 4.320 0.004 0.000 0.219 96 A C 2.109 179.618 177.584 -0.126 0.000 1.176 96 A CA 1.912 53.868 52.037 -0.136 0.000 0.631 96 A CB -0.446 18.193 19.000 -0.602 0.000 0.814 96 A HN 0.549 nan 8.150 nan 0.000 0.446 97 K N -1.010 119.218 120.400 -0.287 0.000 2.097 97 K HA -0.168 4.155 4.320 0.004 0.000 0.206 97 K C 2.329 178.923 176.600 -0.010 0.000 1.049 97 K CA 1.488 57.608 56.287 -0.277 0.000 0.933 97 K CB -0.124 31.977 32.500 -0.665 0.000 0.717 97 K HN 0.370 nan 8.250 nan 0.000 0.442 98 R N 1.309 121.762 120.500 -0.079 0.000 2.075 98 R HA -0.093 4.250 4.340 0.004 0.000 0.232 98 R C 1.864 178.018 176.300 -0.245 0.000 1.126 98 R CA 1.377 57.453 56.100 -0.041 0.000 0.963 98 R CB -0.807 29.516 30.300 0.038 0.000 0.858 98 R HN -0.055 nan 8.270 nan 0.000 0.435 99 V N 0.845 120.384 119.914 -0.625 0.000 2.282 99 V HA -0.254 3.869 4.120 0.004 0.000 0.249 99 V C 2.263 178.070 176.094 -0.478 0.000 1.057 99 V CA 1.989 63.607 62.300 -1.137 0.000 1.032 99 V CB -0.707 30.388 31.823 -1.213 0.000 0.645 99 V HN 0.479 nan 8.190 nan 0.000 0.447 100 V N -1.610 118.209 119.914 -0.159 0.000 3.444 100 V HA -0.016 4.107 4.120 0.004 0.000 0.271 100 V C 2.129 178.228 176.094 0.009 0.000 1.188 100 V CA 1.236 63.518 62.300 -0.030 0.000 1.168 100 V CB -1.055 30.840 31.823 0.120 0.000 0.810 100 V HN 0.416 nan 8.190 nan 0.000 0.500 101 R N 0.346 120.866 120.500 0.034 0.000 2.276 101 R HA 0.075 4.418 4.340 0.004 0.000 0.203 101 R C 0.173 176.488 176.300 0.024 0.000 1.017 101 R CA 0.516 56.646 56.100 0.049 0.000 1.010 101 R CB -0.100 30.257 30.300 0.094 0.000 0.900 101 R HN 0.545 nan 8.270 nan 0.000 0.469 102 D N 0.190 120.600 120.400 0.015 0.000 2.339 102 D HA 0.041 4.683 4.640 0.004 0.000 0.245 102 D C -1.283 175.004 176.300 -0.022 0.000 1.115 102 D CA -1.863 52.152 54.000 0.024 0.000 0.917 102 D CB 0.782 41.621 40.800 0.065 0.000 1.192 102 D HN -0.127 nan 8.370 nan 0.000 0.428 103 P HA -0.235 nan 4.420 nan 0.000 0.217 103 P C 1.044 178.312 177.300 -0.054 0.000 1.148 103 P CA 1.294 64.373 63.100 -0.036 0.000 0.834 103 P CB 0.395 32.079 31.700 -0.026 0.000 0.783 104 Q N -0.561 119.201 119.800 -0.062 0.000 2.170 104 Q HA -0.030 4.312 4.340 0.004 0.000 0.203 104 Q C 1.462 177.392 176.000 -0.116 0.000 0.976 104 Q CA 1.110 56.866 55.803 -0.078 0.000 0.858 104 Q CB -0.516 28.169 28.738 -0.089 0.000 0.907 104 Q HN 0.298 nan 8.270 nan 0.000 0.433 105 G N 0.764 109.484 108.800 -0.134 0.000 2.566 105 G HA2 -0.378 3.585 3.960 0.004 0.000 0.280 105 G HA3 -0.378 3.585 3.960 0.004 0.000 0.280 105 G C 0.471 175.229 174.900 -0.237 0.000 1.225 105 G CA 0.161 45.154 45.100 -0.178 0.000 0.966 105 G HN 0.380 nan 8.290 nan 0.000 0.560 106 I N 1.579 121.907 120.570 -0.402 0.000 2.567 106 I HA 0.010 4.182 4.170 0.004 0.000 0.257 106 I C 2.660 178.558 176.117 -0.364 0.000 1.184 106 I CA 1.902 62.854 61.300 -0.580 0.000 1.451 106 I CB -0.226 36.979 38.000 -1.325 0.000 1.089 106 I HN 0.493 nan 8.210 nan 0.000 0.441 107 R N 0.274 120.626 120.500 -0.247 0.000 2.285 107 R HA -0.028 4.314 4.340 0.004 0.000 0.213 107 R C 2.277 178.610 176.300 0.055 0.000 1.068 107 R CA 0.835 56.966 56.100 0.051 0.000 1.004 107 R CB -0.482 29.857 30.300 0.065 0.000 0.873 107 R HN 0.450 nan 8.270 nan 0.000 0.467 108 A N 0.796 123.561 122.820 -0.092 0.000 1.986 108 A HA -0.154 4.169 4.320 0.004 0.000 0.220 108 A C 0.371 177.845 177.584 -0.184 0.000 1.171 108 A CA 0.822 52.713 52.037 -0.243 0.000 0.640 108 A CB -0.264 18.392 19.000 -0.573 0.000 0.811 108 A HN 0.306 nan 8.150 nan 0.000 0.451 109 W N -0.143 121.179 121.300 0.037 0.000 2.316 109 W HA 0.391 5.053 4.660 0.004 0.000 0.308 109 W C 0.674 177.281 176.519 0.148 0.000 1.106 109 W CA -0.822 56.585 57.345 0.104 0.000 1.262 109 W CB 1.123 30.657 29.460 0.124 0.000 1.233 109 W HN -0.029 nan 8.180 nan 0.000 0.447 110 V N 3.814 123.904 119.914 0.293 0.000 2.490 110 V HA -0.316 3.807 4.120 0.004 0.000 0.250 110 V C 2.298 178.505 176.094 0.188 0.000 1.061 110 V CA 2.473 64.894 62.300 0.201 0.000 1.064 110 V CB -0.925 30.971 31.823 0.123 0.000 0.670 110 V HN 0.725 nan 8.190 nan 0.000 0.461 111 A N -0.962 121.995 122.820 0.228 0.000 1.978 111 A HA -0.289 4.034 4.320 0.004 0.000 0.220 111 A C 1.927 179.575 177.584 0.107 0.000 1.170 111 A CA 1.910 54.031 52.037 0.141 0.000 0.636 111 A CB -0.842 18.274 19.000 0.192 0.000 0.810 111 A HN 0.755 nan 8.150 nan 0.000 0.448 112 W N 0.633 121.974 121.300 0.069 0.000 2.358 112 W HA -0.170 4.493 4.660 0.004 0.000 0.303 112 W C 2.267 178.773 176.519 -0.021 0.000 1.208 112 W CA 1.945 59.298 57.345 0.013 0.000 1.274 112 W CB -0.150 29.332 29.460 0.038 0.000 1.138 112 W HN 0.254 nan 8.180 nan 0.000 0.515 113 R N 0.160 120.692 120.500 0.053 0.000 2.081 113 R HA -0.174 4.169 4.340 0.004 0.000 0.235 113 R C 1.964 178.122 176.300 -0.237 0.000 1.131 113 R CA 1.949 57.972 56.100 -0.128 0.000 0.960 113 R CB -0.682 29.654 30.300 0.061 0.000 0.856 113 R HN 0.177 nan 8.270 nan 0.000 0.436 114 N N 0.258 118.853 118.700 -0.176 0.000 2.135 114 N HA -0.112 4.631 4.740 0.004 0.000 0.186 114 N C 1.223 176.538 175.510 -0.326 0.000 1.027 114 N CA 1.290 54.214 53.050 -0.212 0.000 0.849 114 N CB -0.005 38.379 38.487 -0.172 0.000 1.002 114 N HN 0.284 nan 8.380 nan 0.000 0.425 115 R N -1.086 119.160 120.500 -0.424 0.000 2.437 115 R HA 0.383 4.726 4.340 0.004 0.000 0.257 115 R C 0.677 176.719 176.300 -0.431 0.000 0.927 115 R CA 0.105 55.873 56.100 -0.553 0.000 1.078 115 R CB -0.208 29.422 30.300 -1.117 0.000 1.161 115 R HN 0.206 nan 8.270 nan 0.000 0.529 116 c N 0.157 118.430 118.600 -0.546 0.000 2.683 116 c HA 0.160 4.733 4.570 0.004 0.000 0.491 116 c C 1.134 174.767 174.090 -0.763 0.000 1.342 116 c CA -0.228 55.751 56.329 -0.583 0.000 2.476 116 c CB 0.099 42.165 42.510 -0.740 0.000 3.150 116 c HN 0.469 nan 8.230 nan 0.000 0.551 117 Q N 2.174 121.216 119.800 -1.264 0.000 2.283 117 Q HA -0.010 4.333 4.340 0.004 0.000 0.301 117 Q C -0.028 175.708 176.000 -0.441 0.000 1.063 117 Q CA 1.028 56.187 55.803 -1.074 0.000 0.952 117 Q CB -0.179 27.922 28.738 -1.061 0.000 1.166 117 Q HN 0.665 nan 8.270 nan 0.000 0.381 118 N N 1.750 120.304 118.700 -0.244 0.000 2.714 118 N HA -0.247 4.496 4.740 0.004 0.000 0.250 118 N C -1.031 174.419 175.510 -0.100 0.000 1.117 118 N CA 0.774 53.754 53.050 -0.118 0.000 0.719 118 N CB -0.448 37.980 38.487 -0.099 0.000 1.081 118 N HN 0.574 nan 8.380 nan 0.000 0.557 119 R N -0.136 120.302 120.500 -0.103 0.000 2.939 119 R HA 0.341 4.684 4.340 0.004 0.000 0.254 119 R C -0.803 175.501 176.300 0.007 0.000 1.123 119 R CA -0.889 55.179 56.100 -0.052 0.000 1.020 119 R CB 0.706 30.968 30.300 -0.063 0.000 1.206 119 R HN -0.050 nan 8.270 nan 0.000 0.491 120 D N 1.709 122.126 120.400 0.029 0.000 2.393 120 D HA 0.088 4.730 4.640 0.004 0.000 0.232 120 D C 0.592 176.957 176.300 0.108 0.000 1.192 120 D CA -0.187 53.844 54.000 0.052 0.000 0.882 120 D CB 1.152 41.969 40.800 0.028 0.000 1.038 120 D HN 0.375 nan 8.370 nan 0.000 0.499 121 V N 1.940 121.952 119.914 0.164 0.000 3.542 121 V HA 0.249 4.372 4.120 0.004 0.000 0.296 121 V C 1.835 178.099 176.094 0.284 0.000 1.364 121 V CA -0.147 62.352 62.300 0.332 0.000 1.118 121 V CB -0.312 31.722 31.823 0.352 0.000 0.972 121 V HN 0.306 nan 8.190 nan 0.000 0.430 122 R N 1.742 122.325 120.500 0.138 0.000 2.159 122 R HA -0.194 4.149 4.340 0.004 0.000 0.237 122 R C 2.375 178.710 176.300 0.058 0.000 1.131 122 R CA 1.982 58.142 56.100 0.099 0.000 0.982 122 R CB -0.287 30.047 30.300 0.057 0.000 0.868 122 R HN 0.898 nan 8.270 nan 0.000 0.453 123 Q N -0.524 119.257 119.800 -0.032 0.000 2.234 123 Q HA -0.202 4.141 4.340 0.004 0.000 0.206 123 Q C 1.004 176.886 176.000 -0.197 0.000 0.980 123 Q CA 1.631 57.337 55.803 -0.160 0.000 0.869 123 Q CB -0.436 28.131 28.738 -0.284 0.000 0.912 123 Q HN 0.420 nan 8.270 nan 0.000 0.436 124 Y N 0.952 121.305 120.300 0.089 0.000 2.439 124 Y HA -0.024 4.528 4.550 0.003 0.000 0.292 124 Y C 2.035 177.976 175.900 0.069 0.000 1.130 124 Y CA 0.967 59.128 58.100 0.102 0.000 1.254 124 Y CB 0.445 38.990 38.460 0.141 0.000 1.000 124 Y HN 0.237 nan 8.280 nan 0.000 0.554 125 V N -3.247 116.769 119.914 0.169 0.000 3.253 125 V HA 0.270 4.393 4.120 0.004 0.000 0.320 125 V C 0.084 176.215 176.094 0.061 0.000 1.442 125 V CA -0.516 61.848 62.300 0.107 0.000 1.097 125 V CB -0.159 31.732 31.823 0.113 0.000 1.008 125 V HN -0.084 nan 8.190 nan 0.000 0.463 126 Q N 1.942 121.768 119.800 0.043 0.000 2.289 126 Q HA 0.511 4.854 4.340 0.004 0.000 0.273 126 Q C 1.379 177.389 176.000 0.017 0.000 1.029 126 Q CA 1.686 57.502 55.803 0.022 0.000 0.896 126 Q CB 0.530 29.269 28.738 0.003 0.000 1.182 126 Q HN 1.064 nan 8.270 nan 0.000 0.385 127 G N 2.150 110.960 108.800 0.016 0.000 2.184 127 G HA2 -0.322 3.640 3.960 0.004 0.000 0.264 127 G HA3 -0.322 3.640 3.960 0.004 0.000 0.264 127 G C 0.779 175.687 174.900 0.013 0.000 0.975 127 G CA 0.318 45.426 45.100 0.012 0.000 0.642 127 G HN 0.706 nan 8.290 nan 0.000 0.536 128 c N 0.553 119.164 118.600 0.017 0.000 2.618 128 c HA 0.529 5.101 4.570 0.004 0.000 0.264 128 c C 2.332 176.431 174.090 0.014 0.000 1.334 128 c CA 0.624 56.962 56.329 0.015 0.000 1.731 128 c CB -0.984 41.536 42.510 0.016 0.000 1.852 128 c HN 2.078 nan 8.230 nan 0.000 0.566 129 G N 1.143 109.953 108.800 0.017 0.000 2.160 129 G HA2 -0.156 3.807 3.960 0.004 0.000 0.244 129 G HA3 -0.156 3.807 3.960 0.004 0.000 0.244 129 G C 0.027 174.938 174.900 0.018 0.000 1.022 129 G CA 0.611 45.720 45.100 0.016 0.000 0.741 129 G HN 0.946 nan 8.290 nan 0.000 0.508 130 V N 0.000 119.929 119.914 0.024 0.000 2.409 130 V HA 0.000 4.123 4.120 0.004 0.000 0.244 130 V CA 0.000 62.317 62.300 0.029 0.000 1.235 130 V CB 0.000 31.842 31.823 0.032 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556