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 1q9r_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVKLVESGGG LVQSGGSLRL ScATSGFTFT DYYMSWVRQP PGKALEWLGF DATA SEQUENCE IGYTTEYSPS VKGRFTISRD NSQSILYLQM NLRAEDSATY YcARDHDGYY DATA SEQUENCE WGQGTLVTVS AAKTTPPSVY PLAPGSAAQT NSMVTLGcLV KGYFPEPVTV DATA SEQUENCE TWNSGSLSSG VHTFPAVLQS DLYTLSSSVT VPSSTWPSET VTcNVAHPAS DATA SEQUENCE STKVDKKIVP R 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.547 176.600 -0.089 0.000 1.382 1 E CA 0.000 56.374 56.400 -0.043 0.000 0.976 1 E CB 0.000 29.683 29.700 -0.027 0.000 0.812 2 V N 3.915 123.705 119.914 -0.208 0.000 2.555 2 V HA 0.294 4.414 4.120 -0.000 0.000 0.286 2 V C 0.012 175.982 176.094 -0.207 0.000 1.044 2 V CA 0.334 62.457 62.300 -0.295 0.000 1.026 2 V CB 0.827 32.076 31.823 -0.956 0.000 0.981 2 V HN 0.603 nan 8.190 nan 0.000 0.480 3 K N 5.510 125.866 120.400 -0.074 0.000 2.427 3 K HA 0.785 5.105 4.320 -0.000 0.000 0.252 3 K C -1.840 174.773 176.600 0.021 0.000 0.931 3 K CA -0.841 55.428 56.287 -0.031 0.000 0.793 3 K CB 2.059 34.538 32.500 -0.035 0.000 1.211 3 K HN 0.517 nan 8.250 nan 0.000 0.426 4 L N 3.213 124.462 121.223 0.042 0.000 2.406 4 L HA 0.520 4.860 4.340 -0.000 0.000 0.272 4 L C -1.264 175.636 176.870 0.049 0.000 0.980 4 L CA -1.259 53.613 54.840 0.053 0.000 0.831 4 L CB 2.220 44.326 42.059 0.079 0.000 1.253 4 L HN 0.465 nan 8.230 nan 0.000 0.406 5 V N 2.304 122.230 119.914 0.019 0.000 2.447 5 V HA 0.294 4.414 4.120 -0.000 0.000 0.292 5 V C -0.324 175.793 176.094 0.039 0.000 1.021 5 V CA -0.710 61.610 62.300 0.033 0.000 0.850 5 V CB 1.855 33.684 31.823 0.009 0.000 1.005 5 V HN 0.674 nan 8.190 nan 0.000 0.426 6 E N 2.084 122.334 120.200 0.084 0.000 2.349 6 E HA 0.735 5.085 4.350 -0.000 0.000 0.265 6 E C -0.253 176.401 176.600 0.091 0.000 1.064 6 E CA -0.033 56.446 56.400 0.131 0.000 0.886 6 E CB 1.243 31.072 29.700 0.215 0.000 1.036 6 E HN 0.673 nan 8.360 nan 0.000 0.413 7 S N -0.348 115.410 115.700 0.095 0.000 2.596 7 S HA 0.685 5.155 4.470 -0.000 0.000 0.270 7 S C 0.333 174.953 174.600 0.033 0.000 1.155 7 S CA -0.353 57.875 58.200 0.046 0.000 0.827 7 S CB 1.879 65.096 63.200 0.029 0.000 1.130 7 S HN 0.787 nan 8.310 nan 0.000 0.467 8 G N 0.262 109.058 108.800 -0.007 0.000 2.218 8 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.216 8 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.216 8 G C 0.456 175.307 174.900 -0.081 0.000 0.994 8 G CA -0.119 44.956 45.100 -0.042 0.000 0.637 8 G HN 1.168 nan 8.290 nan 0.000 0.505 9 G N -0.080 108.678 108.800 -0.070 0.000 2.594 9 G HA2 0.708 4.668 3.960 -0.000 0.000 0.243 9 G HA3 0.708 4.668 3.960 -0.000 0.000 0.243 9 G C 0.641 175.492 174.900 -0.083 0.000 1.229 9 G CA 1.119 46.167 45.100 -0.087 0.000 0.843 9 G HN 1.739 nan 8.290 nan 0.000 0.578 10 G N -0.875 107.875 108.800 -0.083 0.000 2.344 10 G HA2 0.449 4.409 3.960 -0.000 0.000 0.282 10 G HA3 0.449 4.409 3.960 -0.000 0.000 0.282 10 G C -1.653 173.211 174.900 -0.060 0.000 1.281 10 G CA -0.526 44.526 45.100 -0.079 0.000 0.877 10 G HN 1.173 nan 8.290 nan 0.000 0.494 11 L N 0.574 121.773 121.223 -0.040 0.000 2.305 11 L HA 0.845 5.185 4.340 -0.000 0.000 0.281 11 L C -0.043 176.837 176.870 0.016 0.000 1.085 11 L CA -0.617 54.229 54.840 0.011 0.000 0.813 11 L CB 1.219 43.313 42.059 0.058 0.000 1.157 11 L HN 1.020 nan 8.230 nan 0.000 0.436 12 V N 5.248 125.180 119.914 0.030 0.000 2.971 12 V HA 0.478 4.598 4.120 -0.000 0.000 0.309 12 V C -0.713 175.406 176.094 0.042 0.000 1.130 12 V CA -0.600 61.709 62.300 0.015 0.000 0.964 12 V CB 2.413 34.221 31.823 -0.024 0.000 1.029 12 V HN 0.910 nan 8.190 nan 0.000 0.427 13 Q N 2.038 121.857 119.800 0.032 0.000 2.306 13 Q HA 0.406 4.746 4.340 -0.000 0.000 0.241 13 Q C 0.104 176.122 176.000 0.030 0.000 0.948 13 Q CA -0.189 55.637 55.803 0.038 0.000 0.886 13 Q CB 1.376 30.131 28.738 0.027 0.000 1.227 13 Q HN 0.809 nan 8.270 nan 0.000 0.457 14 S N 0.099 115.820 115.700 0.036 0.000 2.563 14 S HA 0.222 4.692 4.470 -0.000 0.000 0.294 14 S C 1.075 175.688 174.600 0.021 0.000 1.279 14 S CA 1.106 59.326 58.200 0.033 0.000 1.069 14 S CB -0.306 62.913 63.200 0.032 0.000 0.828 14 S HN 0.889 nan 8.310 nan 0.000 0.497 15 G N 3.161 111.974 108.800 0.021 0.000 2.217 15 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.246 15 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.246 15 G C 0.565 175.468 174.900 0.005 0.000 0.990 15 G CA 0.168 45.276 45.100 0.013 0.000 0.627 15 G HN 1.253 nan 8.290 nan 0.000 0.522 16 G N -0.301 108.499 108.800 0.001 0.000 2.588 16 G HA2 0.598 4.558 3.960 -0.000 0.000 0.281 16 G HA3 0.598 4.558 3.960 -0.000 0.000 0.281 16 G C 0.019 174.900 174.900 -0.031 0.000 1.236 16 G CA 0.769 45.861 45.100 -0.015 0.000 0.969 16 G HN 0.896 nan 8.290 nan 0.000 0.504 17 S N -1.492 114.176 115.700 -0.054 0.000 2.600 17 S HA 0.737 5.207 4.470 -0.000 0.000 0.300 17 S C -1.210 173.318 174.600 -0.120 0.000 1.087 17 S CA -0.401 57.746 58.200 -0.088 0.000 0.965 17 S CB 1.806 64.957 63.200 -0.082 0.000 1.089 17 S HN 0.644 nan 8.310 nan 0.000 0.496 18 L N 1.667 122.781 121.223 -0.183 0.000 2.592 18 L HA 0.569 4.909 4.340 -0.000 0.000 0.258 18 L C -1.194 175.514 176.870 -0.270 0.000 0.926 18 L CA -0.281 54.435 54.840 -0.207 0.000 0.885 18 L CB 1.907 43.829 42.059 -0.229 0.000 1.380 18 L HN 0.721 nan 8.230 nan 0.000 0.415 19 R N 4.378 124.750 120.500 -0.214 0.000 2.437 19 R HA 0.805 5.145 4.340 -0.000 0.000 0.310 19 R C -1.614 174.586 176.300 -0.166 0.000 0.955 19 R CA -0.597 55.378 56.100 -0.208 0.000 0.851 19 R CB 1.088 31.307 30.300 -0.135 0.000 1.161 19 R HN 0.745 nan 8.270 nan 0.000 0.446 20 L N 2.662 123.744 121.223 -0.235 0.000 2.344 20 L HA 0.558 4.898 4.340 -0.000 0.000 0.272 20 L C 0.053 176.987 176.870 0.107 0.000 1.035 20 L CA -0.837 53.915 54.840 -0.147 0.000 0.807 20 L CB 1.903 43.731 42.059 -0.386 0.000 1.237 20 L HN 0.760 nan 8.230 nan 0.000 0.442 21 S N -0.059 115.757 115.700 0.193 0.000 2.599 21 S HA 0.653 5.123 4.470 -0.000 0.000 0.294 21 S C -0.907 173.807 174.600 0.190 0.000 1.094 21 S CA -0.816 57.473 58.200 0.149 0.000 0.931 21 S CB 2.020 65.260 63.200 0.066 0.000 1.093 21 S HN 0.764 nan 8.310 nan 0.000 0.488 22 c N 2.235 120.840 118.600 0.009 0.000 2.571 22 c HA 0.794 5.364 4.570 -0.000 0.000 0.343 22 c C 0.165 174.167 174.090 -0.147 0.000 1.082 22 c CA -0.077 56.228 56.329 -0.040 0.000 1.339 22 c CB -0.488 41.921 42.510 -0.169 0.000 1.893 22 c HN 1.241 nan 8.230 nan 0.000 0.445 23 A N 4.899 127.645 122.820 -0.123 0.000 2.366 23 A HA 0.770 5.090 4.320 -0.000 0.000 0.272 23 A C 0.487 177.976 177.584 -0.159 0.000 1.135 23 A CA 0.396 52.329 52.037 -0.172 0.000 0.804 23 A CB 0.452 19.378 19.000 -0.124 0.000 1.064 23 A HN 1.482 nan 8.150 nan 0.000 0.499 24 T N -0.489 113.912 114.554 -0.255 0.000 2.916 24 T HA 0.845 5.195 4.350 -0.000 0.000 0.292 24 T C -0.343 174.161 174.700 -0.327 0.000 1.055 24 T CA 0.064 62.033 62.100 -0.219 0.000 1.009 24 T CB 1.563 70.329 68.868 -0.169 0.000 1.118 24 T HN 1.914 nan 8.240 nan 0.000 0.497 25 S N -0.496 115.037 115.700 -0.278 0.000 2.587 25 S HA 0.713 5.183 4.470 -0.000 0.000 0.269 25 S C 0.629 175.109 174.600 -0.200 0.000 1.154 25 S CA -0.096 57.930 58.200 -0.291 0.000 0.824 25 S CB 0.914 64.008 63.200 -0.176 0.000 1.118 25 S HN 2.514 nan 8.310 nan 0.000 0.462 26 G N 0.044 108.749 108.800 -0.159 0.000 2.175 26 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.244 26 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.244 26 G C -0.208 174.754 174.900 0.104 0.000 0.982 26 G CA 0.530 45.613 45.100 -0.028 0.000 0.641 26 G HN 2.051 nan 8.290 nan 0.000 0.527 27 F N -2.171 117.751 119.950 -0.047 0.000 2.713 27 F HA 0.711 5.238 4.527 -0.000 0.000 0.311 27 F C -0.140 175.726 175.800 0.110 0.000 1.141 27 F CA -0.935 57.072 58.000 0.013 0.000 0.939 27 F CB 0.542 39.489 39.000 -0.089 0.000 1.325 27 F HN -0.017 nan 8.300 nan 0.000 0.453 28 T N 3.419 118.187 114.554 0.357 0.000 2.978 28 T HA 0.068 4.418 4.350 -0.000 0.000 0.278 28 T C 0.790 175.759 174.700 0.448 0.000 0.945 28 T CA 0.062 62.329 62.100 0.279 0.000 1.070 28 T CB -0.581 68.438 68.868 0.252 0.000 0.948 28 T HN 0.592 nan 8.240 nan 0.000 0.617 29 F N 3.816 123.761 119.950 -0.010 0.000 2.087 29 F HA -0.264 4.263 4.527 -0.000 0.000 0.299 29 F C 2.640 178.617 175.800 0.296 0.000 1.100 29 F CA 2.347 60.389 58.000 0.069 0.000 1.226 29 F CB -0.704 38.198 39.000 -0.164 0.000 0.983 29 F HN 0.573 nan 8.300 nan 0.000 0.479 30 T N -3.042 111.677 114.554 0.275 0.000 3.051 30 T HA -0.142 4.208 4.350 -0.000 0.000 0.269 30 T C 1.469 176.245 174.700 0.127 0.000 1.127 30 T CA 1.337 63.559 62.100 0.202 0.000 1.107 30 T CB -0.568 68.473 68.868 0.287 0.000 0.898 30 T HN 0.216 nan 8.240 nan 0.000 0.517 31 D N 0.104 120.590 120.400 0.144 0.000 2.347 31 D HA 0.134 4.774 4.640 -0.000 0.000 0.215 31 D C -0.401 175.771 176.300 -0.215 0.000 0.976 31 D CA 0.536 54.506 54.000 -0.049 0.000 0.884 31 D CB -0.022 40.718 40.800 -0.101 0.000 0.915 31 D HN 0.543 nan 8.370 nan 0.000 0.526 32 Y N -0.715 119.614 120.300 0.049 0.000 2.429 32 Y HA 0.292 4.842 4.550 0.000 0.000 0.342 32 Y C -0.015 175.914 175.900 0.047 0.000 1.004 32 Y CA -1.243 56.882 58.100 0.041 0.000 1.075 32 Y CB 0.895 39.382 38.460 0.045 0.000 1.214 32 Y HN -0.216 nan 8.280 nan 0.000 0.455 33 Y N 2.683 122.973 120.300 -0.016 0.000 2.379 33 Y HA 0.271 4.821 4.550 -0.000 0.000 0.337 33 Y C 0.082 175.960 175.900 -0.037 0.000 1.238 33 Y CA -0.663 57.375 58.100 -0.104 0.000 1.405 33 Y CB 0.545 38.852 38.460 -0.255 0.000 1.310 33 Y HN 0.323 nan 8.280 nan 0.000 0.569 34 M N 1.850 121.521 119.600 0.118 0.000 2.326 34 M HA 0.347 4.827 4.480 -0.000 0.000 0.306 34 M C -0.651 175.714 176.300 0.109 0.000 1.054 34 M CA -0.624 54.705 55.300 0.049 0.000 0.922 34 M CB 1.994 34.586 32.600 -0.013 0.000 1.632 34 M HN 0.482 nan 8.290 nan 0.000 0.436 35 S N 1.257 116.978 115.700 0.036 0.000 2.607 35 S HA 0.725 5.195 4.470 -0.000 0.000 0.303 35 S C -1.592 172.933 174.600 -0.125 0.000 1.086 35 S CA -0.542 57.738 58.200 0.134 0.000 0.995 35 S CB 1.483 64.904 63.200 0.369 0.000 1.084 35 S HN 0.600 nan 8.310 nan 0.000 0.507 36 W N 1.086 122.386 121.300 0.000 0.000 2.632 36 W HA 0.688 5.348 4.660 -0.000 0.000 0.328 36 W C -1.005 175.502 176.519 -0.020 0.000 1.044 36 W CA -0.486 56.880 57.345 0.034 0.000 1.225 36 W CB 1.380 30.891 29.460 0.085 0.000 1.396 36 W HN 0.287 nan 8.180 nan 0.000 0.499 37 V N 3.775 123.919 119.914 0.384 0.000 2.841 37 V HA 0.612 4.732 4.120 -0.000 0.000 0.310 37 V C -0.297 176.004 176.094 0.344 0.000 1.090 37 V CA -1.301 61.204 62.300 0.342 0.000 0.930 37 V CB 1.937 34.019 31.823 0.432 0.000 1.014 37 V HN 0.619 nan 8.190 nan 0.000 0.425 38 R N 2.801 123.391 120.500 0.149 0.000 2.912 38 R HA 0.861 5.201 4.340 -0.000 0.000 0.262 38 R C -1.109 175.208 176.300 0.028 0.000 1.057 38 R CA -0.965 55.058 56.100 -0.128 0.000 0.981 38 R CB 2.315 32.191 30.300 -0.706 0.000 1.201 38 R HN 0.625 nan 8.270 nan 0.000 0.484 39 Q N 1.318 121.099 119.800 -0.033 0.000 2.374 39 Q HA 0.378 4.718 4.340 -0.000 0.000 0.250 39 Q C -2.696 173.312 176.000 0.014 0.000 0.918 39 Q CA -2.035 53.805 55.803 0.062 0.000 0.778 39 Q CB 2.704 31.561 28.738 0.198 0.000 1.328 39 Q HN 0.453 nan 8.270 nan 0.000 0.445 40 P HA 0.139 nan 4.420 nan 0.000 0.269 40 P C -2.567 174.763 177.300 0.050 0.000 1.215 40 P CA -0.994 62.128 63.100 0.037 0.000 0.780 40 P CB 0.143 31.871 31.700 0.048 0.000 0.898 41 P HA -0.015 nan 4.420 nan 0.000 0.260 41 P C 0.971 178.307 177.300 0.060 0.000 1.185 41 P CA 1.642 64.777 63.100 0.058 0.000 0.763 41 P CB -0.235 31.506 31.700 0.067 0.000 0.776 42 G N 1.980 110.813 108.800 0.056 0.000 2.168 42 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.263 42 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.263 42 G C 0.317 175.244 174.900 0.046 0.000 0.977 42 G CA 0.124 45.254 45.100 0.050 0.000 0.659 42 G HN 0.511 nan 8.290 nan 0.000 0.533 43 K N -0.275 120.155 120.400 0.050 0.000 2.354 43 K HA 0.806 5.126 4.320 -0.000 0.000 0.238 43 K C 0.620 177.251 176.600 0.051 0.000 1.068 43 K CA -0.220 56.095 56.287 0.048 0.000 0.925 43 K CB 1.391 33.921 32.500 0.049 0.000 1.286 43 K HN 0.447 nan 8.250 nan 0.000 0.500 44 A N 0.833 123.685 122.820 0.052 0.000 2.313 44 A HA 0.365 4.685 4.320 -0.000 0.000 0.261 44 A C 0.073 177.708 177.584 0.085 0.000 1.090 44 A CA -0.437 51.635 52.037 0.059 0.000 0.807 44 A CB -0.073 18.960 19.000 0.055 0.000 1.055 44 A HN 0.547 nan 8.150 nan 0.000 0.492 45 L N 0.676 121.959 121.223 0.101 0.000 2.456 45 L HA 0.279 4.619 4.340 -0.000 0.000 0.272 45 L C 0.688 177.662 176.870 0.174 0.000 1.189 45 L CA 0.320 55.257 54.840 0.162 0.000 0.846 45 L CB 0.426 42.595 42.059 0.185 0.000 1.111 45 L HN 0.837 nan 8.230 nan 0.000 0.475 46 E N 2.462 122.781 120.200 0.199 0.000 2.244 46 E HA 0.121 4.471 4.350 -0.000 0.000 0.260 46 E C -1.534 175.225 176.600 0.265 0.000 0.884 46 E CA -0.783 55.736 56.400 0.199 0.000 0.777 46 E CB 1.106 30.880 29.700 0.123 0.000 1.197 46 E HN 0.480 nan 8.360 nan 0.000 0.416 47 W N 6.569 127.948 121.300 0.131 0.000 2.253 47 W HA 0.179 4.839 4.660 -0.000 0.000 0.322 47 W C -0.341 176.264 176.519 0.144 0.000 1.342 47 W CA -0.016 57.414 57.345 0.143 0.000 1.218 47 W CB 0.606 30.129 29.460 0.105 0.000 1.205 47 W HN 0.679 nan 8.180 nan 0.000 0.551 48 L N 5.217 126.092 121.223 -0.581 0.000 2.388 48 L HA 0.507 4.847 4.340 -0.000 0.000 0.209 48 L C 1.239 177.537 176.870 -0.952 0.000 1.061 48 L CA 0.575 55.131 54.840 -0.473 0.000 0.834 48 L CB -0.475 41.582 42.059 -0.004 0.000 1.029 48 L HN 0.651 nan 8.230 nan 0.000 0.473 49 G N -0.280 107.563 108.800 -1.594 0.000 2.316 49 G HA2 0.372 4.332 3.960 -0.000 0.000 0.296 49 G HA3 0.372 4.332 3.960 -0.000 0.000 0.296 49 G C -1.963 172.696 174.900 -0.402 0.000 1.399 49 G CA -0.495 43.842 45.100 -1.272 0.000 0.833 49 G HN -0.088 nan 8.290 nan 0.000 0.565 50 F N -1.051 118.876 119.950 -0.039 0.000 2.664 50 F HA 0.915 5.442 4.527 -0.000 0.000 0.317 50 F C -0.964 174.842 175.800 0.010 0.000 1.108 50 F CA -2.386 55.703 58.000 0.149 0.000 0.957 50 F CB 1.400 40.647 39.000 0.412 0.000 1.365 50 F HN 0.678 nan 8.300 nan 0.000 0.475 51 I N 0.398 121.203 120.570 0.391 0.000 2.892 51 I HA 0.580 4.750 4.170 -0.000 0.000 0.306 51 I C 1.241 177.310 176.117 -0.081 0.000 1.078 51 I CA -0.767 60.647 61.300 0.189 0.000 1.032 51 I CB 2.207 40.304 38.000 0.161 0.000 1.229 51 I HN 1.065 nan 8.210 nan 0.000 0.435 52 G N 4.717 113.355 108.800 -0.271 0.000 2.550 52 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.359 52 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.359 52 G C 0.361 175.225 174.900 -0.060 0.000 0.811 52 G CA 1.351 46.332 45.100 -0.198 0.000 0.701 52 G HN 0.839 nan 8.290 nan 0.000 0.535 53 Y N -1.582 118.676 120.300 -0.070 0.000 3.825 53 Y HA -0.269 4.281 4.550 -0.000 0.000 0.221 53 Y C 1.662 177.546 175.900 -0.026 0.000 1.195 53 Y CA 0.727 58.788 58.100 -0.064 0.000 1.699 53 Y CB -2.874 35.580 38.460 -0.010 0.000 1.531 53 Y HN 0.690 nan 8.280 nan 0.000 0.640 54 T N -2.035 112.563 114.554 0.073 0.000 2.868 54 T HA 0.602 4.952 4.350 -0.000 0.000 0.292 54 T C 0.622 175.392 174.700 0.116 0.000 1.028 54 T CA -0.167 61.989 62.100 0.094 0.000 1.059 54 T CB 2.262 71.174 68.868 0.072 0.000 0.991 54 T HN 0.439 nan 8.240 nan 0.000 0.531 55 T N -0.416 114.212 114.554 0.123 0.000 2.918 55 T HA 0.719 5.069 4.350 -0.000 0.000 0.286 55 T C -0.986 173.668 174.700 -0.078 0.000 1.026 55 T CA -0.983 61.143 62.100 0.044 0.000 1.031 55 T CB 1.717 70.601 68.868 0.027 0.000 1.046 55 T HN 0.665 nan 8.240 nan 0.000 0.479 56 E N 0.725 120.689 120.200 -0.394 0.000 2.383 56 E HA 0.487 4.837 4.350 -0.000 0.000 0.275 56 E C -1.595 174.530 176.600 -0.792 0.000 0.918 56 E CA -0.569 55.567 56.400 -0.441 0.000 0.764 56 E CB 2.383 31.804 29.700 -0.465 0.000 1.252 56 E HN 0.787 nan 8.360 nan 0.000 0.449 57 Y N -0.594 119.666 120.300 -0.065 0.000 2.553 57 Y HA 0.283 4.833 4.550 -0.000 0.000 0.347 57 Y C 0.583 176.470 175.900 -0.022 0.000 1.019 57 Y CA -1.021 56.997 58.100 -0.136 0.000 1.032 57 Y CB 1.762 40.168 38.460 -0.090 0.000 1.284 57 Y HN 0.412 nan 8.280 nan 0.000 0.466 58 S N 0.756 116.495 115.700 0.065 0.000 2.576 58 S HA 0.198 4.668 4.470 -0.000 0.000 0.276 58 S C -2.243 172.413 174.600 0.093 0.000 1.339 58 S CA -0.941 57.366 58.200 0.179 0.000 1.039 58 S CB 1.327 64.606 63.200 0.132 0.000 0.902 58 S HN 0.460 nan 8.310 nan 0.000 0.516 59 P HA -0.090 nan 4.420 nan 0.000 0.222 59 P C 1.650 178.936 177.300 -0.023 0.000 1.147 59 P CA 1.348 64.467 63.100 0.031 0.000 0.790 59 P CB -0.157 31.565 31.700 0.037 0.000 0.780 60 S N -1.221 114.463 115.700 -0.028 0.000 2.442 60 S HA -0.088 4.382 4.470 -0.000 0.000 0.236 60 S C 1.522 175.998 174.600 -0.207 0.000 1.007 60 S CA 1.418 59.568 58.200 -0.084 0.000 0.965 60 S CB -1.220 61.948 63.200 -0.053 0.000 0.773 60 S HN 0.183 nan 8.310 nan 0.000 0.504 61 V N -3.318 116.443 119.914 -0.256 0.000 3.382 61 V HA 0.451 4.571 4.120 -0.000 0.000 0.296 61 V C 0.288 176.169 176.094 -0.356 0.000 1.529 61 V CA -0.565 61.433 62.300 -0.503 0.000 1.048 61 V CB -0.687 30.591 31.823 -0.909 0.000 0.878 61 V HN 0.285 nan 8.190 nan 0.000 0.442 62 K N 1.700 121.985 120.400 -0.191 0.000 2.484 62 K HA 0.380 4.700 4.320 -0.000 0.000 0.280 62 K C 1.320 177.789 176.600 -0.217 0.000 1.013 62 K CA 1.455 57.618 56.287 -0.206 0.000 1.029 62 K CB 0.138 32.618 32.500 -0.033 0.000 0.902 62 K HN 0.962 nan 8.250 nan 0.000 0.481 63 G N 3.538 112.170 108.800 -0.281 0.000 2.217 63 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.246 63 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.246 63 G C 0.867 175.682 174.900 -0.141 0.000 0.990 63 G CA 0.469 45.464 45.100 -0.175 0.000 0.627 63 G HN 0.704 nan 8.290 nan 0.000 0.522 64 R N -1.521 118.886 120.500 -0.156 0.000 2.412 64 R HA 0.482 4.822 4.340 -0.000 0.000 0.212 64 R C -0.156 176.265 176.300 0.201 0.000 0.878 64 R CA 0.002 56.086 56.100 -0.027 0.000 1.022 64 R CB 0.364 30.615 30.300 -0.082 0.000 1.265 64 R HN 0.152 nan 8.270 nan 0.000 0.620 65 F N 0.382 120.188 119.950 -0.239 0.000 2.480 65 F HA 0.475 5.002 4.527 -0.000 0.000 0.329 65 F C -0.246 175.371 175.800 -0.304 0.000 1.091 65 F CA -0.941 56.933 58.000 -0.211 0.000 0.972 65 F CB 2.231 41.155 39.000 -0.128 0.000 1.150 65 F HN -0.269 nan 8.300 nan 0.000 0.467 66 T N 4.508 119.083 114.554 0.036 0.000 2.841 66 T HA 0.626 4.976 4.350 -0.000 0.000 0.285 66 T C -0.267 174.563 174.700 0.217 0.000 0.991 66 T CA -0.410 61.749 62.100 0.098 0.000 0.966 66 T CB 1.303 70.189 68.868 0.031 0.000 0.962 66 T HN 0.246 nan 8.240 nan 0.000 0.438 67 I N 3.128 123.944 120.570 0.411 0.000 2.392 67 I HA 0.612 4.782 4.170 -0.000 0.000 0.295 67 I C 0.468 176.762 176.117 0.295 0.000 0.985 67 I CA -0.391 61.116 61.300 0.345 0.000 1.221 67 I CB 1.640 39.864 38.000 0.373 0.000 1.366 67 I HN 0.746 nan 8.210 nan 0.000 0.467 68 S N 6.056 121.947 115.700 0.317 0.000 2.671 68 S HA 0.826 5.296 4.470 -0.000 0.000 0.277 68 S C -0.950 173.859 174.600 0.347 0.000 1.165 68 S CA -1.051 57.311 58.200 0.270 0.000 0.822 68 S CB 2.598 65.917 63.200 0.198 0.000 1.150 68 S HN 0.778 nan 8.310 nan 0.000 0.479 69 R N 0.025 120.685 120.500 0.266 0.000 2.668 69 R HA 0.606 4.946 4.340 -0.000 0.000 0.272 69 R C -2.271 174.163 176.300 0.223 0.000 1.019 69 R CA -0.673 55.602 56.100 0.292 0.000 0.894 69 R CB 1.440 31.883 30.300 0.238 0.000 1.228 69 R HN 0.599 nan 8.270 nan 0.000 0.460 70 D N 1.575 122.116 120.400 0.235 0.000 2.427 70 D HA 0.207 4.847 4.640 -0.000 0.000 0.226 70 D C -0.458 175.887 176.300 0.076 0.000 1.076 70 D CA -0.528 53.551 54.000 0.132 0.000 0.849 70 D CB 1.061 41.955 40.800 0.157 0.000 1.052 70 D HN 0.694 nan 8.370 nan 0.000 0.515 71 N N 1.123 119.870 118.700 0.080 0.000 2.515 71 N HA -0.044 4.696 4.740 -0.000 0.000 0.185 71 N C 1.232 176.779 175.510 0.062 0.000 1.109 71 N CA 0.161 53.298 53.050 0.146 0.000 0.903 71 N CB 0.437 38.959 38.487 0.058 0.000 0.969 71 N HN 0.159 nan 8.380 nan 0.000 0.450 72 S N 0.304 116.008 115.700 0.007 0.000 2.458 72 S HA 0.053 4.523 4.470 -0.000 0.000 0.223 72 S C 1.409 175.970 174.600 -0.066 0.000 1.019 72 S CA 0.642 58.834 58.200 -0.013 0.000 0.937 72 S CB 0.230 63.428 63.200 -0.004 0.000 0.788 72 S HN 0.361 nan 8.310 nan 0.000 0.511 73 Q N 0.125 119.855 119.800 -0.115 0.000 2.189 73 Q HA 0.310 4.650 4.340 -0.000 0.000 0.223 73 Q C -0.388 175.402 176.000 -0.351 0.000 0.828 73 Q CA -0.083 55.616 55.803 -0.174 0.000 0.967 73 Q CB 0.749 29.418 28.738 -0.116 0.000 1.139 73 Q HN 0.278 nan 8.270 nan 0.000 0.497 74 S N 0.874 116.242 115.700 -0.553 0.000 3.783 74 S HA -0.152 4.318 4.470 -0.000 0.000 0.360 74 S C -0.189 173.647 174.600 -1.274 0.000 1.006 74 S CA 0.478 57.882 58.200 -1.326 0.000 1.115 74 S CB -1.616 61.013 63.200 -0.951 0.000 0.893 74 S HN 0.373 nan 8.310 nan 0.000 0.475 75 I N 0.858 120.938 120.570 -0.816 0.000 2.474 75 I HA 0.612 4.782 4.170 -0.000 0.000 0.294 75 I C -0.103 175.802 176.117 -0.354 0.000 1.005 75 I CA -0.918 60.057 61.300 -0.542 0.000 1.113 75 I CB 1.647 39.374 38.000 -0.455 0.000 1.289 75 I HN 0.213 nan 8.210 nan 0.000 0.436 76 L N 6.925 128.002 121.223 -0.243 0.000 2.322 76 L HA 0.574 4.914 4.340 -0.000 0.000 0.279 76 L C -1.520 175.295 176.870 -0.092 0.000 1.036 76 L CA -0.009 54.844 54.840 0.022 0.000 0.807 76 L CB 1.027 43.151 42.059 0.107 0.000 1.226 76 L HN 0.324 nan 8.230 nan 0.000 0.433 77 Y N 4.281 124.841 120.300 0.433 0.000 2.536 77 Y HA 0.692 5.242 4.550 -0.000 0.000 0.347 77 Y C -0.953 175.102 175.900 0.259 0.000 1.000 77 Y CA -0.831 57.470 58.100 0.335 0.000 1.051 77 Y CB 2.030 40.570 38.460 0.133 0.000 1.259 77 Y HN 0.519 nan 8.280 nan 0.000 0.468 78 L N 2.856 124.057 121.223 -0.036 0.000 2.446 78 L HA 0.516 4.856 4.340 -0.000 0.000 0.268 78 L C -1.197 175.416 176.870 -0.428 0.000 0.975 78 L CA -0.614 53.907 54.840 -0.531 0.000 0.848 78 L CB 1.548 42.643 42.059 -1.607 0.000 1.225 78 L HN 0.661 nan 8.230 nan 0.000 0.410 79 Q N 4.926 124.561 119.800 -0.276 0.000 2.296 79 Q HA 0.635 4.975 4.340 -0.000 0.000 0.257 79 Q C -1.389 174.365 176.000 -0.411 0.000 0.942 79 Q CA 0.190 55.827 55.803 -0.277 0.000 0.939 79 Q CB 1.190 29.841 28.738 -0.145 0.000 1.198 79 Q HN 0.715 nan 8.270 nan 0.000 0.429 80 M N 3.816 123.099 119.600 -0.528 0.000 2.294 80 M HA 0.465 4.945 4.480 -0.000 0.000 0.335 80 M C -0.780 175.381 176.300 -0.232 0.000 1.079 80 M CA -0.588 54.307 55.300 -0.674 0.000 0.982 80 M CB 1.703 33.662 32.600 -1.069 0.000 1.651 80 M HN 0.514 nan 8.290 nan 0.000 0.437 81 N N 5.507 124.210 118.700 0.004 0.000 2.851 81 N HA 0.568 5.308 4.740 -0.000 0.000 0.248 81 N C -1.575 173.983 175.510 0.081 0.000 1.221 81 N CA -0.085 52.978 53.050 0.022 0.000 0.847 81 N CB 1.467 39.962 38.487 0.013 0.000 1.150 81 N HN 0.578 nan 8.380 nan 0.000 0.507 82 L N 1.009 122.269 121.223 0.063 0.000 2.472 82 L HA 0.569 4.909 4.340 -0.000 0.000 0.260 82 L C -0.547 176.366 176.870 0.072 0.000 0.963 82 L CA -0.794 54.097 54.840 0.086 0.000 0.829 82 L CB 2.311 44.395 42.059 0.041 0.000 1.348 82 L HN 0.080 nan 8.230 nan 0.000 0.408 83 R N 0.576 121.129 120.500 0.089 0.000 2.888 83 R HA 0.593 4.933 4.340 -0.000 0.000 0.264 83 R C 0.518 176.870 176.300 0.086 0.000 1.045 83 R CA -0.307 55.836 56.100 0.071 0.000 0.962 83 R CB 1.382 31.715 30.300 0.055 0.000 1.210 83 R HN 0.726 nan 8.270 nan 0.000 0.479 84 A N 0.645 123.511 122.820 0.075 0.000 1.986 84 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 84 A C 1.609 179.250 177.584 0.095 0.000 1.171 84 A CA 2.033 54.122 52.037 0.086 0.000 0.640 84 A CB -0.421 18.622 19.000 0.072 0.000 0.811 84 A HN 0.755 nan 8.150 nan 0.000 0.451 85 E N -0.060 120.190 120.200 0.084 0.000 2.409 85 E HA -0.188 4.162 4.350 -0.000 0.000 0.198 85 E C 0.312 176.981 176.600 0.116 0.000 1.024 85 E CA 1.122 57.572 56.400 0.083 0.000 0.861 85 E CB -0.206 29.528 29.700 0.058 0.000 0.788 85 E HN 0.599 nan 8.360 nan 0.000 0.521 86 D N 0.379 120.873 120.400 0.158 0.000 2.340 86 D HA 0.017 4.657 4.640 -0.000 0.000 0.220 86 D C -0.010 176.461 176.300 0.284 0.000 1.039 86 D CA 0.160 54.316 54.000 0.261 0.000 0.866 86 D CB 0.308 41.293 40.800 0.309 0.000 0.913 86 D HN -0.064 nan 8.370 nan 0.000 0.523 87 S N 0.759 116.573 115.700 0.191 0.000 2.498 87 S HA 0.455 4.925 4.470 -0.000 0.000 0.281 87 S C 0.295 174.992 174.600 0.161 0.000 1.265 87 S CA -0.277 58.030 58.200 0.178 0.000 1.071 87 S CB 1.039 64.323 63.200 0.139 0.000 0.894 87 S HN 0.355 nan 8.310 nan 0.000 0.491 88 A N 3.222 126.156 122.820 0.190 0.000 2.522 88 A HA 0.601 4.921 4.320 -0.000 0.000 0.291 88 A C -0.573 177.051 177.584 0.066 0.000 1.039 88 A CA -0.958 51.110 52.037 0.052 0.000 0.643 88 A CB 0.477 19.392 19.000 -0.142 0.000 1.310 88 A HN 0.490 nan 8.150 nan 0.000 0.436 89 T N 1.505 116.020 114.554 -0.064 0.000 2.780 89 T HA 0.548 4.898 4.350 -0.000 0.000 0.294 89 T C -1.174 173.365 174.700 -0.268 0.000 0.949 89 T CA 0.710 62.734 62.100 -0.126 0.000 1.074 89 T CB -0.176 68.547 68.868 -0.242 0.000 0.910 89 T HN 0.324 nan 8.240 nan 0.000 0.501 90 Y N 2.377 122.582 120.300 -0.159 0.000 2.331 90 Y HA 0.471 5.021 4.550 -0.000 0.000 0.338 90 Y C -0.411 175.518 175.900 0.048 0.000 0.992 90 Y CA -1.026 57.092 58.100 0.030 0.000 1.121 90 Y CB 0.872 39.372 38.460 0.067 0.000 1.184 90 Y HN 0.565 nan 8.280 nan 0.000 0.469 91 Y N 1.827 122.413 120.300 0.478 0.000 2.393 91 Y HA 0.514 5.064 4.550 -0.000 0.000 0.341 91 Y C 0.122 176.133 175.900 0.185 0.000 0.988 91 Y CA -1.514 56.812 58.100 0.377 0.000 1.078 91 Y CB 1.239 39.979 38.460 0.467 0.000 1.203 91 Y HN 0.697 nan 8.280 nan 0.000 0.453 92 c N 0.876 119.477 118.600 0.002 0.000 2.370 92 c HA 0.998 5.568 4.570 -0.000 0.000 0.354 92 c C 0.069 173.977 174.090 -0.304 0.000 1.218 92 c CA -0.790 55.211 56.329 -0.547 0.000 2.154 92 c CB 0.064 42.010 42.510 -0.940 0.000 2.391 92 c HN 0.998 nan 8.230 nan 0.000 0.540 93 A N 2.921 125.473 122.820 -0.446 0.000 2.422 93 A HA 0.754 5.074 4.320 -0.000 0.000 0.302 93 A C -0.381 176.983 177.584 -0.366 0.000 1.041 93 A CA -0.637 51.056 52.037 -0.573 0.000 0.708 93 A CB 0.902 19.196 19.000 -1.176 0.000 1.257 93 A HN 1.018 nan 8.150 nan 0.000 0.414 94 R N 1.417 121.730 120.500 -0.311 0.000 2.491 94 R HA 0.261 4.601 4.340 -0.000 0.000 0.283 94 R C -0.710 175.472 176.300 -0.196 0.000 1.072 94 R CA 0.069 56.004 56.100 -0.276 0.000 1.048 94 R CB 0.489 30.482 30.300 -0.511 0.000 0.983 94 R HN 0.880 nan 8.270 nan 0.000 0.450 95 D N 0.599 120.974 120.400 -0.043 0.000 2.602 95 D HA 0.065 4.705 4.640 -0.000 0.000 0.228 95 D C -0.699 175.641 176.300 0.066 0.000 1.202 95 D CA -0.475 53.525 54.000 -0.001 0.000 1.084 95 D CB 0.488 41.326 40.800 0.063 0.000 1.204 95 D HN 0.586 nan 8.370 nan 0.000 0.629 96 H N 0.295 119.200 119.070 -0.274 0.000 3.038 96 H HA -0.021 4.535 4.556 -0.000 0.000 0.338 96 H C -0.107 174.983 175.328 -0.396 0.000 1.041 96 H CA 0.596 56.347 56.048 -0.495 0.000 1.394 96 H CB 0.758 29.861 29.762 -1.098 0.000 1.357 96 H HN 0.323 nan 8.280 nan 0.000 0.600 97 D N 2.480 122.468 120.400 -0.686 0.000 2.501 97 D HA 0.142 4.782 4.640 -0.000 0.000 0.224 97 D C 1.327 177.201 176.300 -0.711 0.000 1.202 97 D CA 0.366 53.923 54.000 -0.739 0.000 0.829 97 D CB 0.465 40.765 40.800 -0.833 0.000 1.023 97 D HN 0.866 nan 8.370 nan 0.000 0.499 98 G N 0.090 108.120 108.800 -1.284 0.000 2.259 98 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.217 98 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.217 98 G C 0.491 175.104 174.900 -0.478 0.000 1.001 98 G CA 0.271 44.910 45.100 -0.767 0.000 0.627 98 G HN 0.369 nan 8.290 nan 0.000 0.501 99 Y N -0.314 119.638 120.300 -0.580 0.000 2.652 99 Y HA 0.510 5.060 4.550 0.000 0.000 0.274 99 Y C 0.555 176.432 175.900 -0.039 0.000 1.148 99 Y CA 0.477 58.468 58.100 -0.183 0.000 1.219 99 Y CB 0.892 39.261 38.460 -0.151 0.000 1.337 99 Y HN 0.687 nan 8.280 nan 0.000 0.490 100 Y N -2.051 118.204 120.300 -0.074 0.000 2.531 100 Y HA -0.076 4.474 4.550 -0.000 0.000 0.021 100 Y C -1.407 174.496 175.900 0.005 0.000 1.731 100 Y CA -0.207 57.908 58.100 0.024 0.000 1.402 100 Y CB -1.467 36.929 38.460 -0.106 0.000 2.050 100 Y HN 0.132 nan 8.280 nan 0.000 0.257 101 W N 1.056 122.406 121.300 0.082 0.000 2.936 101 W HA 0.682 5.342 4.660 0.000 0.000 0.338 101 W C 0.474 177.046 176.519 0.088 0.000 1.121 101 W CA -0.600 56.766 57.345 0.035 0.000 1.209 101 W CB 1.630 31.043 29.460 -0.078 0.000 1.420 101 W HN 0.780 nan 8.180 nan 0.000 0.516 102 G N 1.121 110.131 108.800 0.350 0.000 2.588 102 G HA2 0.247 4.207 3.960 -0.000 0.000 0.278 102 G HA3 0.247 4.207 3.960 -0.000 0.000 0.278 102 G C 0.675 175.802 174.900 0.378 0.000 1.307 102 G CA -0.271 45.000 45.100 0.285 0.000 1.016 102 G HN 0.494 nan 8.290 nan 0.000 0.503 103 Q N -0.419 119.544 119.800 0.272 0.000 2.378 103 Q HA 0.226 4.566 4.340 -0.000 0.000 0.205 103 Q C 0.876 177.048 176.000 0.285 0.000 0.954 103 Q CA 1.063 57.022 55.803 0.261 0.000 0.901 103 Q CB -0.476 28.347 28.738 0.141 0.000 0.981 103 Q HN 1.868 nan 8.270 nan 0.000 0.483 104 G N 0.287 109.219 108.800 0.220 0.000 2.721 104 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.686 104 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.686 104 G C -1.079 173.799 174.900 -0.036 0.000 1.236 104 G CA -0.104 44.933 45.100 -0.106 0.000 0.786 104 G HN 0.363 nan 8.290 nan 0.000 0.616 105 T N 0.825 115.371 114.554 -0.013 0.000 2.848 105 T HA 0.581 4.931 4.350 -0.000 0.000 0.285 105 T C -0.263 174.455 174.700 0.030 0.000 0.995 105 T CA -0.471 61.641 62.100 0.020 0.000 0.970 105 T CB 1.158 70.058 68.868 0.053 0.000 0.976 105 T HN 1.407 nan 8.240 nan 0.000 0.441 106 L N 6.621 127.845 121.223 0.001 0.000 2.276 106 L HA 0.688 5.028 4.340 -0.000 0.000 0.286 106 L C -0.856 176.026 176.870 0.020 0.000 1.061 106 L CA -0.083 54.769 54.840 0.020 0.000 0.807 106 L CB 0.987 43.033 42.059 -0.022 0.000 1.177 106 L HN 0.453 nan 8.230 nan 0.000 0.429 107 V N 4.264 124.229 119.914 0.085 0.000 2.459 107 V HA 0.534 4.654 4.120 -0.000 0.000 0.295 107 V C -0.044 176.088 176.094 0.063 0.000 1.029 107 V CA -0.462 61.856 62.300 0.029 0.000 0.874 107 V CB 1.767 33.574 31.823 -0.028 0.000 0.985 107 V HN 0.851 nan 8.190 nan 0.000 0.438 108 T N 4.277 118.846 114.554 0.025 0.000 2.809 108 T HA 0.477 4.827 4.350 -0.000 0.000 0.284 108 T C -0.422 174.330 174.700 0.086 0.000 0.992 108 T CA -0.367 61.768 62.100 0.058 0.000 0.957 108 T CB 1.485 70.350 68.868 -0.005 0.000 0.942 108 T HN 0.318 nan 8.240 nan 0.000 0.439 109 V N 3.467 123.450 119.914 0.115 0.000 2.333 109 V HA 0.755 4.875 4.120 -0.000 0.000 0.274 109 V C 0.167 176.346 176.094 0.142 0.000 1.028 109 V CA -0.280 62.084 62.300 0.107 0.000 0.851 109 V CB 0.885 32.763 31.823 0.093 0.000 1.000 109 V HN 0.941 nan 8.190 nan 0.000 0.456 110 S N 3.505 119.299 115.700 0.156 0.000 2.587 110 S HA 0.691 5.161 4.470 -0.000 0.000 0.269 110 S C 0.443 175.112 174.600 0.116 0.000 1.154 110 S CA 0.278 58.577 58.200 0.165 0.000 0.824 110 S CB 1.965 65.361 63.200 0.327 0.000 1.118 110 S HN 0.868 nan 8.310 nan 0.000 0.462 111 A N 1.338 124.187 122.820 0.048 0.000 2.238 111 A HA 0.718 5.038 4.320 -0.000 0.000 0.210 111 A C 1.084 178.657 177.584 -0.017 0.000 1.179 111 A CA 0.690 52.737 52.037 0.017 0.000 0.827 111 A CB -0.729 18.267 19.000 -0.006 0.000 0.856 111 A HN 1.372 nan 8.150 nan 0.000 0.488 112 A N 0.257 123.025 122.820 -0.087 0.000 2.425 112 A HA 0.469 4.789 4.320 -0.000 0.000 0.242 112 A C 0.334 177.900 177.584 -0.030 0.000 1.077 112 A CA -0.088 51.807 52.037 -0.235 0.000 0.781 112 A CB 0.109 18.622 19.000 -0.811 0.000 1.020 112 A HN 0.320 nan 8.150 nan 0.000 0.494 113 K N 0.212 120.602 120.400 -0.017 0.000 2.090 113 K HA 0.411 4.731 4.320 -0.000 0.000 0.250 113 K C -0.093 176.654 176.600 0.246 0.000 1.004 113 K CA -0.027 56.322 56.287 0.104 0.000 0.919 113 K CB 0.685 33.220 32.500 0.057 0.000 1.045 113 K HN 0.629 nan 8.250 nan 0.000 0.471 114 T N 2.462 117.162 114.554 0.244 0.000 2.834 114 T HA 0.176 4.526 4.350 -0.000 0.000 0.298 114 T C -0.633 174.220 174.700 0.253 0.000 0.966 114 T CA 0.118 62.394 62.100 0.293 0.000 1.141 114 T CB 0.313 69.294 68.868 0.188 0.000 0.905 114 T HN 0.497 nan 8.240 nan 0.000 0.535 115 T N 6.827 121.572 114.554 0.320 0.000 2.881 115 T HA 0.447 4.797 4.350 -0.000 0.000 0.291 115 T C -2.519 172.304 174.700 0.206 0.000 0.990 115 T CA -1.270 60.961 62.100 0.218 0.000 0.976 115 T CB 1.863 70.837 68.868 0.177 0.000 0.970 115 T HN 0.335 nan 8.240 nan 0.000 0.438 116 P HA 0.327 nan 4.420 nan 0.000 0.274 116 P C -2.732 174.559 177.300 -0.014 0.000 1.231 116 P CA -1.712 61.439 63.100 0.085 0.000 0.790 116 P CB 0.040 31.800 31.700 0.101 0.000 0.951 117 P HA 0.147 nan 4.420 nan 0.000 0.276 117 P C -0.462 176.768 177.300 -0.117 0.000 1.244 117 P CA -0.165 62.888 63.100 -0.078 0.000 0.801 117 P CB 0.642 32.218 31.700 -0.207 0.000 1.006 118 S N 0.244 115.843 115.700 -0.169 0.000 2.489 118 S HA 0.405 4.875 4.470 -0.000 0.000 0.291 118 S C -0.193 174.053 174.600 -0.590 0.000 1.151 118 S CA -0.571 57.400 58.200 -0.382 0.000 1.082 118 S CB 0.738 63.687 63.200 -0.417 0.000 1.019 118 S HN 0.201 nan 8.310 nan 0.000 0.492 119 V N 4.604 124.162 119.914 -0.593 0.000 2.409 119 V HA 0.460 4.580 4.120 -0.000 0.000 0.291 119 V C -1.468 174.387 176.094 -0.398 0.000 1.020 119 V CA -0.632 61.416 62.300 -0.421 0.000 0.848 119 V CB 0.698 32.389 31.823 -0.219 0.000 0.990 119 V HN 0.783 nan 8.190 nan 0.000 0.430 120 Y N 5.901 126.215 120.300 0.023 0.000 2.446 120 Y HA 0.615 5.165 4.550 0.000 0.000 0.345 120 Y C -2.226 173.702 175.900 0.047 0.000 0.984 120 Y CA -3.258 54.862 58.100 0.034 0.000 1.058 120 Y CB 1.927 40.411 38.460 0.039 0.000 1.220 120 Y HN 0.401 nan 8.280 nan 0.000 0.455 121 P HA 0.293 nan 4.420 nan 0.000 0.278 121 P C -1.021 176.372 177.300 0.155 0.000 1.238 121 P CA -0.240 62.963 63.100 0.171 0.000 0.794 121 P CB 1.597 33.389 31.700 0.154 0.000 0.955 122 L N 2.105 123.413 121.223 0.141 0.000 2.324 122 L HA 0.603 4.943 4.340 -0.000 0.000 0.274 122 L C 0.298 177.187 176.870 0.031 0.000 1.012 122 L CA -0.618 54.277 54.840 0.091 0.000 0.859 122 L CB 1.276 43.394 42.059 0.099 0.000 1.224 122 L HN 0.394 nan 8.230 nan 0.000 0.429 123 A N 4.178 127.021 122.820 0.039 0.000 2.340 123 A HA 0.912 5.232 4.320 -0.000 0.000 0.331 123 A C -2.485 175.121 177.584 0.036 0.000 1.140 123 A CA -1.497 50.552 52.037 0.019 0.000 0.801 123 A CB 0.747 19.835 19.000 0.147 0.000 1.234 123 A HN 0.430 nan 8.150 nan 0.000 0.469 124 P HA 0.243 nan 4.420 nan 0.000 0.266 124 P C 0.874 178.223 177.300 0.082 0.000 1.195 124 P CA 0.489 63.622 63.100 0.054 0.000 0.768 124 P CB 0.910 32.657 31.700 0.079 0.000 0.838 125 G N 0.816 109.649 108.800 0.054 0.000 2.832 125 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.187 125 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.187 125 G C 0.049 174.981 174.900 0.053 0.000 1.817 125 G CA -0.139 44.991 45.100 0.050 0.000 0.896 125 G HN 0.478 nan 8.290 nan 0.000 0.453 126 S N 1.170 116.893 115.700 0.039 0.000 2.560 126 S HA 0.663 5.133 4.470 -0.000 0.000 0.227 126 S C 0.326 174.946 174.600 0.034 0.000 1.280 126 S CA -0.229 57.992 58.200 0.036 0.000 1.260 126 S CB 0.362 63.578 63.200 0.026 0.000 1.002 126 S HN 0.766 nan 8.310 nan 0.000 0.509 127 A N 1.079 123.924 122.820 0.042 0.000 2.252 127 A HA 0.867 5.187 4.320 -0.000 0.000 0.305 127 A C 1.414 179.024 177.584 0.042 0.000 1.097 127 A CA -0.176 51.883 52.037 0.037 0.000 0.849 127 A CB 0.118 19.140 19.000 0.036 0.000 1.142 127 A HN 0.493 nan 8.150 nan 0.000 0.499 128 A N -0.954 121.887 122.820 0.035 0.000 1.908 128 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 128 A C 1.658 179.270 177.584 0.047 0.000 1.181 128 A CA 2.568 54.625 52.037 0.034 0.000 0.627 128 A CB -0.757 18.259 19.000 0.026 0.000 0.818 128 A HN 1.498 nan 8.150 nan 0.000 0.445 129 Q N -3.272 116.562 119.800 0.057 0.000 2.604 129 Q HA -0.272 4.068 4.340 -0.000 0.000 0.160 129 Q C 0.880 176.919 176.000 0.066 0.000 1.724 129 Q CA 1.950 57.802 55.803 0.082 0.000 1.083 129 Q CB -2.099 26.706 28.738 0.112 0.000 1.016 129 Q HN 0.616 nan 8.270 nan 0.000 0.939 130 T N 0.941 115.523 114.554 0.047 0.000 3.609 130 T HA 0.117 4.467 4.350 -0.000 0.000 0.245 130 T C 0.133 174.851 174.700 0.030 0.000 0.980 130 T CA 0.435 62.557 62.100 0.036 0.000 0.940 130 T CB -0.447 68.437 68.868 0.027 0.000 1.105 130 T HN 0.371 nan 8.240 nan 0.000 0.627 131 N N 0.987 119.706 118.700 0.032 0.000 2.378 131 N HA 0.118 4.858 4.740 -0.000 0.000 0.243 131 N C 0.998 176.521 175.510 0.022 0.000 1.137 131 N CA 0.400 53.465 53.050 0.024 0.000 0.862 131 N CB 0.584 39.083 38.487 0.021 0.000 1.116 131 N HN 0.486 nan 8.380 nan 0.000 0.499 132 S N -0.462 115.253 115.700 0.025 0.000 1.577 132 S HA -0.292 4.178 4.470 -0.000 0.000 0.240 132 S C 0.224 174.839 174.600 0.025 0.000 0.755 132 S CA 1.188 59.401 58.200 0.022 0.000 1.398 132 S CB -0.798 62.411 63.200 0.015 0.000 1.552 132 S HN 0.352 nan 8.310 nan 0.000 0.510 133 M N 1.560 121.171 119.600 0.019 0.000 2.654 133 M HA 0.790 5.270 4.480 -0.000 0.000 0.310 133 M C -0.747 175.559 176.300 0.012 0.000 1.211 133 M CA -0.350 54.957 55.300 0.011 0.000 0.947 133 M CB 1.840 34.438 32.600 -0.003 0.000 1.647 133 M HN 0.495 nan 8.290 nan 0.000 0.481 134 V N 1.209 121.119 119.914 -0.007 0.000 2.760 134 V HA 0.686 4.806 4.120 -0.000 0.000 0.309 134 V C -1.273 174.751 176.094 -0.118 0.000 1.077 134 V CA -0.243 62.039 62.300 -0.030 0.000 0.910 134 V CB 2.466 34.309 31.823 0.034 0.000 1.008 134 V HN 0.862 nan 8.190 nan 0.000 0.424 135 T N 8.030 122.505 114.554 -0.131 0.000 2.771 135 T HA 0.661 5.011 4.350 -0.000 0.000 0.281 135 T C -0.379 174.176 174.700 -0.242 0.000 0.982 135 T CA -0.166 61.832 62.100 -0.171 0.000 0.978 135 T CB 0.884 69.702 68.868 -0.084 0.000 0.930 135 T HN 0.525 nan 8.240 nan 0.000 0.447 136 L N 1.734 122.747 121.223 -0.350 0.000 2.271 136 L HA 0.987 5.327 4.340 -0.000 0.000 0.265 136 L C 0.664 177.401 176.870 -0.220 0.000 1.013 136 L CA -1.010 53.612 54.840 -0.363 0.000 0.820 136 L CB 2.059 43.773 42.059 -0.576 0.000 1.352 136 L HN 0.807 nan 8.230 nan 0.000 0.443 137 G N -0.988 107.822 108.800 0.017 0.000 2.548 137 G HA2 0.546 4.506 3.960 -0.000 0.000 0.301 137 G HA3 0.546 4.506 3.960 -0.000 0.000 0.301 137 G C -2.300 172.874 174.900 0.456 0.000 1.349 137 G CA -0.317 44.958 45.100 0.292 0.000 0.792 137 G HN 0.584 nan 8.290 nan 0.000 0.481 138 c N -0.479 118.372 118.600 0.417 0.000 2.686 138 c HA 0.674 5.244 4.570 -0.000 0.000 0.318 138 c C -0.757 173.438 174.090 0.174 0.000 1.160 138 c CA -0.594 55.861 56.329 0.211 0.000 1.396 138 c CB 0.886 43.397 42.510 0.002 0.000 1.924 138 c HN 0.813 nan 8.230 nan 0.000 0.471 139 L N 4.509 125.823 121.223 0.151 0.000 2.272 139 L HA 0.734 5.074 4.340 -0.000 0.000 0.289 139 L C -0.651 176.262 176.870 0.072 0.000 1.032 139 L CA 0.140 55.072 54.840 0.154 0.000 0.810 139 L CB 1.260 43.453 42.059 0.224 0.000 1.205 139 L HN 0.502 nan 8.230 nan 0.000 0.422 140 V N 5.880 125.841 119.914 0.078 0.000 2.275 140 V HA 0.415 4.535 4.120 -0.000 0.000 0.272 140 V C 0.010 176.203 176.094 0.164 0.000 1.028 140 V CA -0.648 61.669 62.300 0.027 0.000 0.810 140 V CB 0.692 32.505 31.823 -0.016 0.000 1.043 140 V HN 0.753 nan 8.190 nan 0.000 0.453 141 K N 3.078 123.529 120.400 0.085 0.000 2.221 141 K HA 0.637 4.957 4.320 -0.000 0.000 0.258 141 K C 0.743 177.420 176.600 0.128 0.000 0.944 141 K CA 0.170 56.539 56.287 0.137 0.000 0.823 141 K CB 1.583 34.180 32.500 0.161 0.000 1.113 141 K HN 0.859 nan 8.250 nan 0.000 0.431 142 G N 3.486 112.343 108.800 0.095 0.000 2.298 142 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.287 142 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.287 142 G C -0.766 174.184 174.900 0.083 0.000 1.075 142 G CA 0.903 46.031 45.100 0.048 0.000 0.960 142 G HN 0.661 nan 8.290 nan 0.000 0.502 143 Y N -2.136 118.184 120.300 0.034 0.000 2.621 143 Y HA 0.898 5.448 4.550 -0.000 0.000 0.334 143 Y C -0.456 175.582 175.900 0.230 0.000 1.074 143 Y CA -3.115 54.965 58.100 -0.033 0.000 1.149 143 Y CB 1.526 39.759 38.460 -0.378 0.000 1.302 143 Y HN 0.469 nan 8.280 nan 0.000 0.501 144 F N 2.579 122.671 119.950 0.237 0.000 2.669 144 F HA 0.565 5.092 4.527 -0.000 0.000 0.315 144 F C -3.033 173.024 175.800 0.428 0.000 1.109 144 F CA -1.981 56.210 58.000 0.318 0.000 1.028 144 F CB 2.227 41.319 39.000 0.153 0.000 1.287 144 F HN 0.461 nan 8.300 nan 0.000 0.452 145 P HA 0.238 nan 4.420 nan 0.000 0.297 145 P C -0.911 176.337 177.300 -0.087 0.000 1.307 145 P CA -0.259 62.306 63.100 -0.891 0.000 0.773 145 P CB 1.163 32.417 31.700 -0.744 0.000 1.265 146 E N 0.232 120.269 120.200 -0.271 0.000 2.392 146 E HA 0.223 4.573 4.350 -0.000 0.000 0.256 146 E C -1.770 174.781 176.600 -0.080 0.000 1.145 146 E CA -0.962 55.351 56.400 -0.146 0.000 0.929 146 E CB -0.146 29.325 29.700 -0.383 0.000 0.998 146 E HN 0.441 nan 8.360 nan 0.000 0.442 147 P HA 0.344 nan 4.420 nan 0.000 0.293 147 P C -0.925 176.359 177.300 -0.027 0.000 1.305 147 P CA -0.561 62.520 63.100 -0.032 0.000 0.874 147 P CB 1.386 33.052 31.700 -0.057 0.000 1.288 148 V N -3.814 116.029 119.914 -0.118 0.000 3.040 148 V HA 0.854 4.974 4.120 -0.000 0.000 0.312 148 V C -0.377 175.639 176.094 -0.130 0.000 1.115 148 V CA -0.772 61.407 62.300 -0.202 0.000 0.998 148 V CB 1.213 32.749 31.823 -0.479 0.000 1.042 148 V HN 0.785 nan 8.190 nan 0.000 0.433 149 T N -0.129 114.350 114.554 -0.124 0.000 2.856 149 T HA 0.851 5.201 4.350 -0.000 0.000 0.283 149 T C -0.748 173.878 174.700 -0.124 0.000 1.008 149 T CA -0.734 61.309 62.100 -0.096 0.000 0.997 149 T CB 1.598 70.420 68.868 -0.076 0.000 0.992 149 T HN 1.054 nan 8.240 nan 0.000 0.454 150 V N 2.889 122.736 119.914 -0.112 0.000 2.577 150 V HA 0.771 4.891 4.120 -0.000 0.000 0.303 150 V C 0.230 176.229 176.094 -0.159 0.000 1.042 150 V CA -0.709 61.485 62.300 -0.176 0.000 0.872 150 V CB 1.744 33.474 31.823 -0.154 0.000 0.998 150 V HN 1.342 nan 8.190 nan 0.000 0.423 151 T N -0.121 114.286 114.554 -0.246 0.000 2.887 151 T HA 0.768 5.118 4.350 -0.000 0.000 0.292 151 T C -1.514 172.998 174.700 -0.314 0.000 1.087 151 T CA -0.753 61.263 62.100 -0.141 0.000 1.009 151 T CB 2.074 70.908 68.868 -0.057 0.000 1.203 151 T HN 0.454 nan 8.240 nan 0.000 0.518 152 W N 0.559 121.845 121.300 -0.022 0.000 2.600 152 W HA 0.576 5.236 4.660 -0.000 0.000 0.325 152 W C 0.291 176.805 176.519 -0.009 0.000 1.034 152 W CA -0.423 56.912 57.345 -0.017 0.000 1.226 152 W CB 0.848 30.292 29.460 -0.027 0.000 1.379 152 W HN 0.977 nan 8.180 nan 0.000 0.466 153 N N 2.898 121.720 118.700 0.203 0.000 2.714 153 N HA -0.259 4.481 4.740 -0.000 0.000 0.253 153 N C 0.144 175.700 175.510 0.077 0.000 1.024 153 N CA 0.863 53.991 53.050 0.130 0.000 0.726 153 N CB -0.728 37.846 38.487 0.146 0.000 0.908 153 N HN 0.575 nan 8.380 nan 0.000 0.542 154 S N -2.110 113.612 115.700 0.037 0.000 3.473 154 S HA -0.232 4.238 4.470 -0.000 0.000 0.339 154 S C 1.370 175.985 174.600 0.025 0.000 1.148 154 S CA 1.732 59.940 58.200 0.014 0.000 0.969 154 S CB -1.512 61.696 63.200 0.013 0.000 0.936 154 S HN 1.236 nan 8.310 nan 0.000 0.530 155 G N -0.475 108.354 108.800 0.048 0.000 2.195 155 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.246 155 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.246 155 G C 0.945 175.876 174.900 0.053 0.000 0.984 155 G CA 0.900 46.030 45.100 0.050 0.000 0.633 155 G HN 1.603 nan 8.290 nan 0.000 0.525 156 S N -0.560 115.175 115.700 0.058 0.000 2.423 156 S HA 0.271 4.741 4.470 -0.000 0.000 0.231 156 S C 1.119 175.749 174.600 0.049 0.000 1.014 156 S CA 0.783 59.011 58.200 0.048 0.000 0.965 156 S CB 0.039 63.268 63.200 0.048 0.000 0.785 156 S HN 0.564 nan 8.310 nan 0.000 0.495 157 L N 2.302 123.572 121.223 0.078 0.000 2.272 157 L HA 0.397 4.737 4.340 -0.000 0.000 0.284 157 L C 0.330 177.232 176.870 0.053 0.000 1.045 157 L CA -0.434 54.439 54.840 0.055 0.000 0.842 157 L CB 1.363 43.465 42.059 0.072 0.000 1.224 157 L HN 0.218 nan 8.230 nan 0.000 0.430 158 S N -0.598 115.107 115.700 0.009 0.000 2.641 158 S HA 0.100 4.570 4.470 -0.000 0.000 0.239 158 S C 0.775 175.339 174.600 -0.061 0.000 1.081 158 S CA -0.269 57.928 58.200 -0.005 0.000 0.904 158 S CB 0.547 63.745 63.200 -0.003 0.000 0.803 158 S HN 0.526 nan 8.310 nan 0.000 0.510 159 S N 0.919 116.579 115.700 -0.066 0.000 2.576 159 S HA 0.479 4.949 4.470 -0.000 0.000 0.276 159 S C 1.228 175.741 174.600 -0.144 0.000 1.339 159 S CA 0.313 58.456 58.200 -0.095 0.000 1.039 159 S CB 0.738 63.900 63.200 -0.064 0.000 0.902 159 S HN 0.788 nan 8.310 nan 0.000 0.516 160 G N 0.930 109.615 108.800 -0.192 0.000 2.143 160 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.248 160 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.248 160 G C -0.063 174.634 174.900 -0.339 0.000 0.991 160 G CA 0.068 45.030 45.100 -0.231 0.000 0.689 160 G HN 0.680 nan 8.290 nan 0.000 0.522 161 V N 1.804 121.484 119.914 -0.389 0.000 2.435 161 V HA 0.625 4.745 4.120 -0.000 0.000 0.290 161 V C -0.150 175.637 176.094 -0.512 0.000 1.030 161 V CA -0.880 61.211 62.300 -0.348 0.000 0.881 161 V CB 1.709 33.455 31.823 -0.129 0.000 0.983 161 V HN 0.350 nan 8.190 nan 0.000 0.445 162 H N 2.179 121.168 119.070 -0.133 0.000 2.906 162 H HA 0.388 4.944 4.556 0.000 0.000 0.324 162 H C -0.583 174.517 175.328 -0.380 0.000 0.973 162 H CA -0.381 55.482 56.048 -0.308 0.000 1.321 162 H CB 1.976 31.485 29.762 -0.421 0.000 1.535 162 H HN 0.528 nan 8.280 nan 0.000 0.518 163 T N 4.999 119.433 114.554 -0.201 0.000 2.756 163 T HA 0.282 4.632 4.350 -0.000 0.000 0.290 163 T C 0.255 174.827 174.700 -0.213 0.000 0.985 163 T CA -0.517 61.530 62.100 -0.087 0.000 0.955 163 T CB 0.021 68.912 68.868 0.037 0.000 0.930 163 T HN 0.170 nan 8.240 nan 0.000 0.451 164 F N 4.196 124.219 119.950 0.123 0.000 2.456 164 F HA 0.337 4.864 4.527 0.000 0.000 0.358 164 F C -1.688 174.168 175.800 0.093 0.000 1.095 164 F CA -2.427 55.631 58.000 0.097 0.000 1.216 164 F CB -0.032 39.021 39.000 0.088 0.000 1.125 164 F HN 0.331 nan 8.300 nan 0.000 0.549 165 P HA 0.065 nan 4.420 nan 0.000 0.264 165 P C -0.690 176.724 177.300 0.191 0.000 1.183 165 P CA -0.099 63.096 63.100 0.159 0.000 0.763 165 P CB 0.456 32.234 31.700 0.129 0.000 0.807 166 A N 3.169 126.092 122.820 0.172 0.000 2.445 166 A HA 0.349 4.669 4.320 -0.000 0.000 0.242 166 A C -0.140 177.594 177.584 0.249 0.000 1.075 166 A CA 0.017 52.183 52.037 0.216 0.000 0.777 166 A CB 0.085 19.193 19.000 0.180 0.000 1.013 166 A HN 0.389 nan 8.150 nan 0.000 0.493 167 V N 2.822 122.883 119.914 0.245 0.000 2.604 167 V HA 0.372 4.492 4.120 -0.000 0.000 0.305 167 V C -0.414 175.747 176.094 0.112 0.000 1.043 167 V CA -0.585 61.824 62.300 0.181 0.000 0.888 167 V CB 1.522 33.405 31.823 0.101 0.000 0.995 167 V HN 0.838 nan 8.190 nan 0.000 0.429 168 L N 4.367 125.582 121.223 -0.014 0.000 2.276 168 L HA 0.721 5.061 4.340 -0.000 0.000 0.286 168 L C -0.420 176.337 176.870 -0.189 0.000 1.061 168 L CA 0.441 55.080 54.840 -0.336 0.000 0.807 168 L CB 1.242 43.020 42.059 -0.468 0.000 1.177 168 L HN 0.782 nan 8.230 nan 0.000 0.429 169 Q N 2.715 122.394 119.800 -0.201 0.000 2.268 169 Q HA 0.434 4.774 4.340 -0.000 0.000 0.266 169 Q C -0.171 175.746 176.000 -0.138 0.000 1.006 169 Q CA 0.243 55.970 55.803 -0.126 0.000 0.824 169 Q CB 1.750 30.444 28.738 -0.074 0.000 1.306 169 Q HN 0.843 nan 8.270 nan 0.000 0.424 170 S N 2.813 118.440 115.700 -0.122 0.000 3.631 170 S HA -0.217 4.253 4.470 -0.000 0.000 0.366 170 S C -0.242 174.257 174.600 -0.168 0.000 0.993 170 S CA 1.052 59.180 58.200 -0.120 0.000 1.167 170 S CB -1.798 61.351 63.200 -0.085 0.000 0.909 170 S HN 0.920 nan 8.310 nan 0.000 0.478 171 D N -1.280 118.982 120.400 -0.230 0.000 3.079 171 D HA -0.170 4.470 4.640 -0.000 0.000 0.214 171 D C -0.094 176.002 176.300 -0.340 0.000 1.145 171 D CA 1.804 55.596 54.000 -0.347 0.000 0.958 171 D CB -1.409 39.181 40.800 -0.349 0.000 1.117 171 D HN 0.857 nan 8.370 nan 0.000 0.416 172 L N -0.393 120.676 121.223 -0.257 0.000 2.422 172 L HA 0.485 4.825 4.340 -0.000 0.000 0.264 172 L C -0.312 176.373 176.870 -0.309 0.000 0.984 172 L CA -1.076 53.657 54.840 -0.179 0.000 0.819 172 L CB 1.559 43.562 42.059 -0.095 0.000 1.330 172 L HN -0.225 nan 8.230 nan 0.000 0.410 173 Y N 0.294 120.404 120.300 -0.316 0.000 2.376 173 Y HA 0.587 5.137 4.550 -0.000 0.000 0.325 173 Y C 0.332 175.928 175.900 -0.507 0.000 1.199 173 Y CA -0.299 57.499 58.100 -0.504 0.000 1.206 173 Y CB 2.138 40.048 38.460 -0.918 0.000 1.229 173 Y HN 0.379 nan 8.280 nan 0.000 0.480 174 T N 4.369 118.917 114.554 -0.010 0.000 2.971 174 T HA 0.626 4.976 4.350 -0.000 0.000 0.304 174 T C -1.457 173.371 174.700 0.213 0.000 1.038 174 T CA -0.683 61.491 62.100 0.123 0.000 1.007 174 T CB 1.073 69.995 68.868 0.090 0.000 1.055 174 T HN 0.479 nan 8.240 nan 0.000 0.451 175 L N 0.463 121.858 121.223 0.288 0.000 2.322 175 L HA 1.062 5.402 4.340 -0.000 0.000 0.252 175 L C -0.487 176.520 176.870 0.229 0.000 1.055 175 L CA -0.930 54.066 54.840 0.260 0.000 0.849 175 L CB 1.631 43.858 42.059 0.281 0.000 1.446 175 L HN 0.673 nan 8.230 nan 0.000 0.416 176 S N -0.768 115.099 115.700 0.278 0.000 2.618 176 S HA 0.897 5.367 4.470 -0.000 0.000 0.277 176 S C -0.835 174.036 174.600 0.452 0.000 1.138 176 S CA -0.328 58.047 58.200 0.292 0.000 0.844 176 S CB 1.356 64.674 63.200 0.197 0.000 1.127 176 S HN 1.203 nan 8.310 nan 0.000 0.474 177 S N 0.711 116.673 115.700 0.436 0.000 2.575 177 S HA 0.755 5.225 4.470 -0.000 0.000 0.278 177 S C -0.870 174.045 174.600 0.526 0.000 1.139 177 S CA -0.351 58.143 58.200 0.489 0.000 0.954 177 S CB 1.223 64.700 63.200 0.463 0.000 1.054 177 S HN 1.461 nan 8.310 nan 0.000 0.483 178 S N 2.782 118.719 115.700 0.396 0.000 2.568 178 S HA 0.874 5.344 4.470 -0.000 0.000 0.302 178 S C -0.849 173.630 174.600 -0.202 0.000 1.082 178 S CA -0.729 57.560 58.200 0.148 0.000 1.009 178 S CB 1.629 64.977 63.200 0.247 0.000 1.069 178 S HN 1.036 nan 8.310 nan 0.000 0.500 179 V N 1.558 121.146 119.914 -0.544 0.000 2.760 179 V HA 0.721 4.841 4.120 -0.000 0.000 0.309 179 V C -1.109 174.713 176.094 -0.453 0.000 1.077 179 V CA -0.137 61.733 62.300 -0.715 0.000 0.910 179 V CB 2.309 33.268 31.823 -1.440 0.000 1.008 179 V HN 1.140 nan 8.190 nan 0.000 0.424 180 T N 6.063 120.436 114.554 -0.301 0.000 2.792 180 T HA 0.702 5.052 4.350 -0.000 0.000 0.280 180 T C -0.564 174.038 174.700 -0.163 0.000 0.990 180 T CA -0.272 61.712 62.100 -0.193 0.000 0.960 180 T CB 1.298 70.106 68.868 -0.100 0.000 0.939 180 T HN 1.129 nan 8.240 nan 0.000 0.439 181 V N 1.579 121.413 119.914 -0.133 0.000 3.130 181 V HA 0.835 4.955 4.120 -0.000 0.000 0.310 181 V C -3.181 172.904 176.094 -0.015 0.000 1.158 181 V CA -3.388 58.869 62.300 -0.071 0.000 1.029 181 V CB 1.857 33.642 31.823 -0.062 0.000 1.057 181 V HN 0.458 nan 8.190 nan 0.000 0.436 182 P HA 0.231 nan 4.420 nan 0.000 0.271 182 P C 0.928 178.271 177.300 0.072 0.000 1.216 182 P CA 0.351 63.470 63.100 0.032 0.000 0.771 182 P CB 1.056 32.772 31.700 0.027 0.000 0.864 183 S N 1.051 116.798 115.700 0.078 0.000 2.465 183 S HA -0.166 4.304 4.470 -0.000 0.000 0.241 183 S C 1.642 176.302 174.600 0.100 0.000 1.000 183 S CA 1.403 59.675 58.200 0.119 0.000 0.964 183 S CB -1.227 62.030 63.200 0.095 0.000 0.763 183 S HN 0.512 nan 8.310 nan 0.000 0.512 184 S N 1.416 117.156 115.700 0.067 0.000 2.561 184 S HA -0.033 4.437 4.470 -0.000 0.000 0.225 184 S C 1.654 176.285 174.600 0.051 0.000 0.977 184 S CA 0.822 59.048 58.200 0.045 0.000 0.926 184 S CB -0.858 62.360 63.200 0.030 0.000 0.769 184 S HN 0.806 nan 8.310 nan 0.000 0.533 185 T N -4.314 110.293 114.554 0.088 0.000 3.001 185 T HA 0.276 4.626 4.350 -0.000 0.000 0.251 185 T C -0.320 174.484 174.700 0.172 0.000 1.040 185 T CA -0.586 61.575 62.100 0.102 0.000 0.985 185 T CB -0.272 68.654 68.868 0.097 0.000 1.011 185 T HN 0.543 nan 8.240 nan 0.000 0.509 186 W N 2.556 123.857 121.300 0.003 0.000 2.998 186 W HA 0.540 5.200 4.660 -0.000 0.000 0.335 186 W C -2.536 173.988 176.519 0.009 0.000 1.110 186 W CA -2.278 55.072 57.345 0.009 0.000 1.230 186 W CB 2.168 31.630 29.460 0.004 0.000 1.405 186 W HN -0.243 nan 8.180 nan 0.000 0.493 187 P HA -0.059 nan 4.420 nan 0.000 0.253 187 P C 1.314 178.342 177.300 -0.452 0.000 1.260 187 P CA 0.891 63.244 63.100 -1.246 0.000 0.800 187 P CB 0.584 31.493 31.700 -1.318 0.000 1.162 188 S N -0.081 115.479 115.700 -0.233 0.000 2.365 188 S HA -0.124 4.346 4.470 -0.000 0.000 0.225 188 S C 0.990 175.556 174.600 -0.055 0.000 1.039 188 S CA 1.163 59.297 58.200 -0.109 0.000 1.033 188 S CB -0.294 62.876 63.200 -0.050 0.000 0.887 188 S HN 0.138 nan 8.310 nan 0.000 0.447 189 E N 1.100 121.299 120.200 -0.002 0.000 2.235 189 E HA 0.348 4.698 4.350 -0.000 0.000 0.265 189 E C -0.186 176.485 176.600 0.118 0.000 0.940 189 E CA -0.315 56.119 56.400 0.055 0.000 0.819 189 E CB 1.466 31.215 29.700 0.082 0.000 1.206 189 E HN 0.507 nan 8.360 nan 0.000 0.409 190 T N -2.078 112.555 114.554 0.131 0.000 2.910 190 T HA 0.485 4.835 4.350 -0.000 0.000 0.293 190 T C 0.050 174.906 174.700 0.261 0.000 1.015 190 T CA -0.655 61.563 62.100 0.196 0.000 1.094 190 T CB 0.630 69.579 68.868 0.135 0.000 0.968 190 T HN 0.098 nan 8.240 nan 0.000 0.521 191 V N 3.147 123.268 119.914 0.345 0.000 2.525 191 V HA 0.555 4.675 4.120 -0.000 0.000 0.299 191 V C -0.150 176.138 176.094 0.322 0.000 1.034 191 V CA -0.667 61.816 62.300 0.306 0.000 0.863 191 V CB 2.000 33.941 31.823 0.196 0.000 0.999 191 V HN 1.194 nan 8.190 nan 0.000 0.423 192 T N 3.560 118.293 114.554 0.299 0.000 2.886 192 T HA 0.410 4.760 4.350 -0.000 0.000 0.292 192 T C -0.297 174.395 174.700 -0.013 0.000 1.012 192 T CA -0.456 61.739 62.100 0.158 0.000 0.982 192 T CB 1.348 70.264 68.868 0.080 0.000 1.018 192 T HN 0.936 nan 8.240 nan 0.000 0.451 193 c N 3.237 121.624 118.600 -0.354 0.000 2.350 193 c HA 0.699 5.269 4.570 -0.000 0.000 0.348 193 c C -0.084 173.724 174.090 -0.470 0.000 1.260 193 c CA -1.130 54.648 56.329 -0.918 0.000 1.966 193 c CB -0.272 41.344 42.510 -1.489 0.000 2.380 193 c HN 0.768 nan 8.230 nan 0.000 0.535 194 N N 2.882 121.327 118.700 -0.426 0.000 2.469 194 N HA 0.499 5.239 4.740 -0.000 0.000 0.253 194 N C -1.018 174.341 175.510 -0.250 0.000 0.970 194 N CA -0.199 52.703 53.050 -0.247 0.000 0.940 194 N CB 1.936 40.325 38.487 -0.164 0.000 1.128 194 N HN 0.655 nan 8.380 nan 0.000 0.503 195 V N 0.864 120.654 119.914 -0.207 0.000 2.555 195 V HA 0.810 4.930 4.120 -0.000 0.000 0.302 195 V C -0.114 175.896 176.094 -0.140 0.000 1.038 195 V CA -0.844 61.342 62.300 -0.191 0.000 0.887 195 V CB 1.561 33.261 31.823 -0.205 0.000 0.991 195 V HN 0.762 nan 8.190 nan 0.000 0.434 196 A N 2.641 125.385 122.820 -0.128 0.000 2.393 196 A HA 0.783 5.103 4.320 -0.000 0.000 0.306 196 A C -1.275 176.268 177.584 -0.069 0.000 1.050 196 A CA -0.515 51.469 52.037 -0.088 0.000 0.724 196 A CB 1.308 20.260 19.000 -0.081 0.000 1.248 196 A HN 1.037 nan 8.150 nan 0.000 0.424 197 H N 3.395 122.366 119.070 -0.164 0.000 2.791 197 H HA 0.472 5.028 4.556 0.000 0.000 0.272 197 H C -2.492 172.772 175.328 -0.106 0.000 1.188 197 H CA -2.025 53.916 56.048 -0.178 0.000 1.436 197 H CB 1.550 31.196 29.762 -0.194 0.000 1.467 197 H HN 0.298 nan 8.280 nan 0.000 0.500 198 P HA -0.194 nan 4.420 nan 0.000 0.216 198 P C 1.287 178.394 177.300 -0.321 0.000 1.150 198 P CA 2.084 65.039 63.100 -0.242 0.000 0.843 198 P CB 0.194 31.789 31.700 -0.174 0.000 0.787 199 A N -0.139 122.344 122.820 -0.561 0.000 1.978 199 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 199 A C 2.081 179.514 177.584 -0.252 0.000 1.170 199 A CA 2.253 54.050 52.037 -0.401 0.000 0.636 199 A CB -1.279 17.475 19.000 -0.410 0.000 0.810 199 A HN 0.372 nan 8.150 nan 0.000 0.448 200 S N -2.508 113.030 115.700 -0.271 0.000 2.593 200 S HA 0.309 4.779 4.470 -0.000 0.000 0.236 200 S C 0.544 175.131 174.600 -0.022 0.000 0.991 200 S CA 0.694 58.885 58.200 -0.016 0.000 0.963 200 S CB -0.176 63.144 63.200 0.200 0.000 0.865 200 S HN 0.666 nan 8.310 nan 0.000 0.488 201 S N 1.175 116.827 115.700 -0.080 0.000 3.533 201 S HA -0.147 4.323 4.470 -0.000 0.000 0.347 201 S C 0.270 174.855 174.600 -0.025 0.000 1.101 201 S CA 1.054 59.221 58.200 -0.054 0.000 1.009 201 S CB -2.305 60.872 63.200 -0.038 0.000 0.916 201 S HN 0.782 nan 8.310 nan 0.000 0.496 202 T N 2.571 117.125 114.554 -0.000 0.000 2.851 202 T HA 0.355 4.705 4.350 -0.000 0.000 0.298 202 T C 0.270 174.957 174.700 -0.022 0.000 0.977 202 T CA 0.048 62.153 62.100 0.009 0.000 1.126 202 T CB 0.680 69.576 68.868 0.047 0.000 0.916 202 T HN 0.229 nan 8.240 nan 0.000 0.529 203 K N 2.468 122.848 120.400 -0.032 0.000 2.507 203 K HA 0.633 4.953 4.320 -0.000 0.000 0.252 203 K C -1.444 175.124 176.600 -0.052 0.000 0.943 203 K CA -0.715 55.544 56.287 -0.047 0.000 0.808 203 K CB 2.249 34.724 32.500 -0.041 0.000 1.142 203 K HN 0.275 nan 8.250 nan 0.000 0.426 204 V N 2.461 122.331 119.914 -0.073 0.000 2.638 204 V HA 0.305 4.425 4.120 -0.000 0.000 0.306 204 V C -1.134 174.906 176.094 -0.091 0.000 1.052 204 V CA -0.882 61.372 62.300 -0.077 0.000 0.885 204 V CB 2.146 33.911 31.823 -0.097 0.000 0.999 204 V HN 0.713 nan 8.190 nan 0.000 0.424 205 D N 3.528 123.887 120.400 -0.069 0.000 2.462 205 D HA 0.359 4.999 4.640 -0.000 0.000 0.245 205 D C -0.534 175.737 176.300 -0.049 0.000 1.122 205 D CA -0.539 53.418 54.000 -0.071 0.000 0.864 205 D CB 2.254 43.029 40.800 -0.042 0.000 1.098 205 D HN 0.317 nan 8.370 nan 0.000 0.541 206 K N 1.891 122.249 120.400 -0.071 0.000 2.316 206 K HA 0.189 4.509 4.320 -0.000 0.000 0.267 206 K C -0.288 176.327 176.600 0.026 0.000 1.025 206 K CA -0.664 55.609 56.287 -0.022 0.000 0.896 206 K CB 0.986 33.463 32.500 -0.039 0.000 1.124 206 K HN 0.081 nan 8.250 nan 0.000 0.451 207 K N 5.198 125.641 120.400 0.072 0.000 2.322 207 K HA 0.183 4.503 4.320 -0.000 0.000 0.283 207 K C -0.385 176.325 176.600 0.182 0.000 1.042 207 K CA -0.537 55.829 56.287 0.131 0.000 0.958 207 K CB 0.513 33.084 32.500 0.118 0.000 0.984 207 K HN 0.491 nan 8.250 nan 0.000 0.473 208 I N 5.809 126.536 120.570 0.261 0.000 2.308 208 I HA 0.086 4.256 4.170 -0.000 0.000 0.293 208 I C 0.068 176.472 176.117 0.478 0.000 1.078 208 I CA -0.317 61.162 61.300 0.300 0.000 1.292 208 I CB 0.489 38.605 38.000 0.193 0.000 1.423 208 I HN 0.357 nan 8.210 nan 0.000 0.493 209 V N 9.721 129.853 119.914 0.363 0.000 2.532 209 V HA 0.548 4.668 4.120 -0.000 0.000 0.295 209 V C -1.977 174.333 176.094 0.359 0.000 1.041 209 V CA -1.929 60.557 62.300 0.310 0.000 0.926 209 V CB 2.029 33.948 31.823 0.160 0.000 0.992 209 V HN 0.572 nan 8.190 nan 0.000 0.457 210 P HA 0.390 nan 4.420 nan 0.000 0.267 210 P C -0.587 176.795 177.300 0.137 0.000 1.209 210 P CA 0.102 63.316 63.100 0.189 0.000 0.763 210 P CB 1.024 32.620 31.700 -0.173 0.000 0.816 211 R N 0.000 120.601 120.500 0.168 0.000 2.786 211 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 211 R CA 0.000 56.164 56.100 0.106 0.000 0.921 211 R CB 0.000 30.347 30.300 0.079 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535