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 2zpk_1_I DATA FIRST_RESID 2 DATA SEQUENCE IQLVQSGPEV QKPGETVRIS cKASGYTFTT AGMQWVQKMP GKSLKWIGWI DATA SEQUENCE TRSGVPKYAE DFKGRFAFSL ETSASIAYLH LKNEDTATYF cAREGPGFXV DATA SEQUENCE YWGQGTLVTV SAAKTTPPSV YPLAPXXXXX XXSMVTLGcL VKGYFPEPVT DATA SEQUENCE VTWNSGSLSS GVHTFPAVLQ SDLYTLSSSV TVPSSTWPSE TVTcNVAHPA DATA SEQUENCE SSTKVDKKIV P 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.095 176.117 -0.036 0.000 1.063 2 I CA 0.000 61.230 61.300 -0.117 0.000 1.566 2 I CB 0.000 37.679 38.000 -0.534 0.000 1.214 3 Q N 5.684 125.509 119.800 0.042 0.000 2.315 3 Q HA 0.702 5.041 4.340 -0.000 0.000 0.273 3 Q C -1.770 174.291 176.000 0.102 0.000 1.053 3 Q CA -1.035 54.811 55.803 0.071 0.000 0.817 3 Q CB 3.451 32.220 28.738 0.052 0.000 1.326 3 Q HN 0.332 nan 8.270 nan 0.000 0.423 4 L N 1.908 123.202 121.223 0.118 0.000 2.333 4 L HA 0.568 4.908 4.340 -0.000 0.000 0.280 4 L C -0.851 176.074 176.870 0.092 0.000 1.004 4 L CA -0.609 54.294 54.840 0.105 0.000 0.820 4 L CB 1.986 44.108 42.059 0.105 0.000 1.247 4 L HN 0.358 nan 8.230 nan 0.000 0.416 5 V N 3.275 123.226 119.914 0.062 0.000 2.443 5 V HA 0.476 4.596 4.120 -0.000 0.000 0.293 5 V C -0.178 175.949 176.094 0.055 0.000 1.021 5 V CA -0.737 61.598 62.300 0.060 0.000 0.848 5 V CB 1.563 33.410 31.823 0.039 0.000 0.998 5 V HN 0.753 nan 8.190 nan 0.000 0.424 6 Q N 1.846 121.692 119.800 0.077 0.000 2.193 6 Q HA 0.584 4.924 4.340 -0.000 0.000 0.246 6 Q C 0.373 176.418 176.000 0.075 0.000 0.959 6 Q CA -0.614 55.244 55.803 0.092 0.000 0.904 6 Q CB 1.684 30.498 28.738 0.126 0.000 1.238 6 Q HN 0.858 nan 8.270 nan 0.000 0.469 7 S N -0.290 115.459 115.700 0.082 0.000 2.617 7 S HA 0.449 4.919 4.470 -0.000 0.000 0.259 7 S C 0.487 175.120 174.600 0.055 0.000 1.301 7 S CA -0.564 57.674 58.200 0.063 0.000 0.984 7 S CB 0.433 63.675 63.200 0.070 0.000 0.954 7 S HN 0.704 nan 8.310 nan 0.000 0.572 8 G N 0.114 108.938 108.800 0.039 0.000 2.588 8 G HA2 0.533 4.493 3.960 -0.000 0.000 0.281 8 G HA3 0.533 4.493 3.960 -0.000 0.000 0.281 8 G C -2.660 172.257 174.900 0.028 0.000 1.236 8 G CA -1.693 43.425 45.100 0.029 0.000 0.969 8 G HN 0.636 nan 8.290 nan 0.000 0.504 9 P HA 0.158 nan 4.420 nan 0.000 0.267 9 P C -0.765 176.543 177.300 0.014 0.000 1.200 9 P CA 0.268 63.381 63.100 0.022 0.000 0.772 9 P CB 0.977 32.682 31.700 0.009 0.000 0.855 10 E N 1.250 121.465 120.200 0.026 0.000 2.210 10 E HA 0.413 4.762 4.350 -0.000 0.000 0.266 10 E C -0.882 175.730 176.600 0.020 0.000 0.883 10 E CA -0.907 55.502 56.400 0.014 0.000 0.761 10 E CB 2.432 32.140 29.700 0.013 0.000 1.156 10 E HN 0.123 nan 8.360 nan 0.000 0.412 11 V N 3.467 123.380 119.914 -0.001 0.000 2.407 11 V HA 0.356 4.476 4.120 -0.000 0.000 0.291 11 V C -0.250 175.853 176.094 0.015 0.000 1.018 11 V CA -0.747 61.554 62.300 0.002 0.000 0.842 11 V CB 1.507 33.291 31.823 -0.064 0.000 0.996 11 V HN 0.491 nan 8.190 nan 0.000 0.426 12 Q N 2.941 122.772 119.800 0.051 0.000 2.495 12 Q HA 0.578 4.918 4.340 -0.000 0.000 0.287 12 Q C -1.060 174.992 176.000 0.087 0.000 1.078 12 Q CA -0.942 54.890 55.803 0.050 0.000 0.793 12 Q CB 2.881 31.633 28.738 0.023 0.000 1.459 12 Q HN 0.554 nan 8.270 nan 0.000 0.422 13 K N 1.139 121.582 120.400 0.073 0.000 2.118 13 K HA 0.476 4.796 4.320 -0.000 0.000 0.264 13 K C -2.349 174.279 176.600 0.047 0.000 1.000 13 K CA -1.865 54.468 56.287 0.077 0.000 0.929 13 K CB -0.129 32.409 32.500 0.063 0.000 1.021 13 K HN 0.258 nan 8.250 nan 0.000 0.463 14 P HA -0.087 nan 4.420 nan 0.000 0.265 14 P C 0.783 178.087 177.300 0.007 0.000 1.187 14 P CA 1.056 64.171 63.100 0.025 0.000 0.766 14 P CB 0.306 32.021 31.700 0.025 0.000 0.820 15 G N 1.441 110.235 108.800 -0.010 0.000 2.258 15 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.233 15 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.233 15 G C 0.163 175.044 174.900 -0.032 0.000 1.006 15 G CA -0.218 44.868 45.100 -0.022 0.000 0.620 15 G HN 0.551 nan 8.290 nan 0.000 0.511 16 E N 0.385 120.569 120.200 -0.027 0.000 2.376 16 E HA 0.561 4.911 4.350 -0.000 0.000 0.254 16 E C -0.348 176.217 176.600 -0.058 0.000 1.213 16 E CA 0.223 56.603 56.400 -0.034 0.000 0.945 16 E CB 0.691 30.380 29.700 -0.018 0.000 1.057 16 E HN 0.117 nan 8.360 nan 0.000 0.479 17 T N 0.828 115.345 114.554 -0.061 0.000 2.848 17 T HA 0.425 4.775 4.350 -0.000 0.000 0.285 17 T C -1.117 173.540 174.700 -0.072 0.000 0.995 17 T CA -0.511 61.540 62.100 -0.080 0.000 0.970 17 T CB 1.449 70.272 68.868 -0.075 0.000 0.976 17 T HN 0.142 nan 8.240 nan 0.000 0.441 18 V N 3.033 122.889 119.914 -0.096 0.000 3.001 18 V HA 0.758 4.877 4.120 -0.000 0.000 0.314 18 V C -0.950 175.074 176.094 -0.116 0.000 1.099 18 V CA -1.049 61.196 62.300 -0.092 0.000 0.989 18 V CB 2.316 34.083 31.823 -0.093 0.000 1.040 18 V HN 0.791 nan 8.190 nan 0.000 0.434 19 R N 3.921 124.353 120.500 -0.113 0.000 2.513 19 R HA 0.658 4.998 4.340 -0.000 0.000 0.301 19 R C -1.668 174.576 176.300 -0.094 0.000 0.968 19 R CA -0.571 55.422 56.100 -0.179 0.000 0.872 19 R CB 1.627 31.815 30.300 -0.185 0.000 1.177 19 R HN 0.706 nan 8.270 nan 0.000 0.444 20 I N 3.379 123.881 120.570 -0.113 0.000 2.378 20 I HA 0.242 4.411 4.170 -0.000 0.000 0.291 20 I C 0.128 176.334 176.117 0.147 0.000 0.992 20 I CA -0.557 60.751 61.300 0.014 0.000 1.154 20 I CB 2.047 40.040 38.000 -0.011 0.000 1.315 20 I HN 0.642 nan 8.210 nan 0.000 0.448 21 S N 4.577 120.389 115.700 0.187 0.000 2.617 21 S HA 0.557 5.026 4.470 -0.000 0.000 0.283 21 S C -0.590 174.088 174.600 0.129 0.000 1.189 21 S CA -0.729 57.522 58.200 0.086 0.000 1.036 21 S CB 1.876 65.086 63.200 0.016 0.000 1.014 21 S HN 0.741 nan 8.310 nan 0.000 0.522 22 c N 2.977 121.605 118.600 0.046 0.000 2.407 22 c HA 0.695 5.265 4.570 -0.000 0.000 0.328 22 c C -0.626 173.434 174.090 -0.050 0.000 1.137 22 c CA -0.623 55.731 56.329 0.041 0.000 1.390 22 c CB -0.165 42.351 42.510 0.009 0.000 1.989 22 c HN 1.043 nan 8.230 nan 0.000 0.432 23 K N 4.611 124.981 120.400 -0.050 0.000 2.253 23 K HA 0.718 5.038 4.320 -0.000 0.000 0.277 23 K C -0.140 176.438 176.600 -0.037 0.000 1.053 23 K CA 0.036 56.268 56.287 -0.093 0.000 0.892 23 K CB 1.002 33.454 32.500 -0.081 0.000 1.102 23 K HN 0.810 nan 8.250 nan 0.000 0.469 24 A N 3.581 126.373 122.820 -0.047 0.000 2.301 24 A HA 0.613 4.933 4.320 -0.000 0.000 0.298 24 A C -0.593 176.929 177.584 -0.103 0.000 1.185 24 A CA -0.303 51.745 52.037 0.019 0.000 0.830 24 A CB 0.349 19.451 19.000 0.169 0.000 1.112 24 A HN 0.909 nan 8.150 nan 0.000 0.508 25 S N 0.665 116.335 115.700 -0.050 0.000 2.618 25 S HA 0.789 5.259 4.470 -0.000 0.000 0.277 25 S C 0.520 175.113 174.600 -0.012 0.000 1.138 25 S CA 0.080 58.228 58.200 -0.087 0.000 0.844 25 S CB 1.329 64.499 63.200 -0.049 0.000 1.127 25 S HN 2.547 nan 8.310 nan 0.000 0.474 26 G N -0.173 108.611 108.800 -0.027 0.000 2.175 26 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.244 26 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.244 26 G C -0.251 174.717 174.900 0.113 0.000 0.982 26 G CA 0.761 45.881 45.100 0.034 0.000 0.641 26 G HN 2.031 nan 8.290 nan 0.000 0.527 27 Y N -1.945 118.317 120.300 -0.064 0.000 2.670 27 Y HA 0.711 5.261 4.550 -0.000 0.000 0.334 27 Y C -0.049 175.848 175.900 -0.005 0.000 1.185 27 Y CA -0.792 57.275 58.100 -0.054 0.000 1.053 27 Y CB 0.387 38.788 38.460 -0.098 0.000 1.298 27 Y HN 0.118 nan 8.280 nan 0.000 0.459 28 T N 3.481 118.030 114.554 -0.008 0.000 2.738 28 T HA 0.056 4.406 4.350 -0.000 0.000 0.293 28 T C 0.529 175.184 174.700 -0.074 0.000 0.913 28 T CA -0.067 61.997 62.100 -0.061 0.000 1.103 28 T CB -0.038 68.849 68.868 0.031 0.000 0.880 28 T HN 0.644 nan 8.240 nan 0.000 0.526 29 F N 3.975 123.701 119.950 -0.373 0.000 2.115 29 F HA -0.224 4.303 4.527 -0.000 0.000 0.300 29 F C 2.471 178.271 175.800 -0.001 0.000 1.092 29 F CA 2.092 59.927 58.000 -0.276 0.000 1.245 29 F CB -0.520 38.348 39.000 -0.220 0.000 0.995 29 F HN 0.614 nan 8.300 nan 0.000 0.481 30 T N -3.568 110.989 114.554 0.005 0.000 3.194 30 T HA 0.005 4.355 4.350 -0.000 0.000 0.251 30 T C 1.449 176.112 174.700 -0.060 0.000 1.132 30 T CA 0.769 62.833 62.100 -0.060 0.000 1.028 30 T CB -1.005 67.892 68.868 0.048 0.000 0.976 30 T HN 0.428 nan 8.240 nan 0.000 0.535 31 T N -1.680 112.867 114.554 -0.011 0.000 3.060 31 T HA 0.658 5.008 4.350 -0.000 0.000 0.249 31 T C 0.513 175.177 174.700 -0.060 0.000 1.079 31 T CA -0.009 62.087 62.100 -0.007 0.000 1.013 31 T CB 0.096 68.992 68.868 0.047 0.000 0.975 31 T HN 0.577 nan 8.240 nan 0.000 0.518 32 A N 0.219 122.981 122.820 -0.098 0.000 2.520 32 A HA 0.792 5.112 4.320 -0.000 0.000 0.298 32 A C 0.241 177.678 177.584 -0.246 0.000 1.051 32 A CA -0.522 51.408 52.037 -0.177 0.000 0.690 32 A CB 1.050 19.931 19.000 -0.198 0.000 1.281 32 A HN 0.432 nan 8.150 nan 0.000 0.402 33 G N 0.002 108.628 108.800 -0.291 0.000 2.594 33 G HA2 0.500 4.460 3.960 -0.000 0.000 0.243 33 G HA3 0.500 4.460 3.960 -0.000 0.000 0.243 33 G C -0.277 174.454 174.900 -0.282 0.000 1.229 33 G CA -0.114 44.801 45.100 -0.308 0.000 0.843 33 G HN 0.787 nan 8.290 nan 0.000 0.578 34 M N 0.860 120.325 119.600 -0.225 0.000 2.243 34 M HA 0.344 4.824 4.480 -0.000 0.000 0.324 34 M C -0.149 175.999 176.300 -0.254 0.000 1.031 34 M CA -0.453 54.687 55.300 -0.267 0.000 0.949 34 M CB 1.684 34.137 32.600 -0.245 0.000 1.615 34 M HN 0.535 nan 8.290 nan 0.000 0.430 35 Q N 2.836 122.447 119.800 -0.315 0.000 2.204 35 Q HA 0.501 4.840 4.340 -0.000 0.000 0.254 35 Q C -1.504 174.250 176.000 -0.410 0.000 0.981 35 Q CA -0.364 55.363 55.803 -0.125 0.000 0.897 35 Q CB 1.991 30.768 28.738 0.065 0.000 1.273 35 Q HN 0.799 nan 8.270 nan 0.000 0.464 36 W N 0.231 121.481 121.300 -0.082 0.000 2.883 36 W HA 0.553 5.213 4.660 -0.000 0.000 0.335 36 W C -1.071 175.463 176.519 0.025 0.000 1.083 36 W CA -0.494 56.814 57.345 -0.062 0.000 1.233 36 W CB 1.710 31.072 29.460 -0.164 0.000 1.412 36 W HN 0.210 nan 8.180 nan 0.000 0.490 37 V N 2.468 122.584 119.914 0.338 0.000 2.789 37 V HA 0.408 4.528 4.120 -0.000 0.000 0.311 37 V C -0.664 175.616 176.094 0.309 0.000 1.073 37 V CA -1.139 61.305 62.300 0.240 0.000 0.921 37 V CB 1.870 33.777 31.823 0.140 0.000 1.009 37 V HN 0.519 nan 8.190 nan 0.000 0.426 38 Q N 3.276 123.165 119.800 0.149 0.000 2.293 38 Q HA 0.558 4.898 4.340 -0.000 0.000 0.261 38 Q C -0.935 175.113 176.000 0.080 0.000 0.960 38 Q CA -0.724 55.085 55.803 0.010 0.000 0.882 38 Q CB 1.728 30.492 28.738 0.044 0.000 1.275 38 Q HN 0.700 nan 8.270 nan 0.000 0.445 39 K N 5.279 125.701 120.400 0.037 0.000 2.521 39 K HA 0.338 4.657 4.320 -0.000 0.000 0.248 39 K C -0.864 175.755 176.600 0.033 0.000 0.978 39 K CA -0.279 56.072 56.287 0.107 0.000 0.947 39 K CB 0.829 33.487 32.500 0.264 0.000 1.165 39 K HN 0.681 nan 8.250 nan 0.000 0.445 40 M N 4.196 123.821 119.600 0.042 0.000 2.255 40 M HA 0.273 4.753 4.480 -0.000 0.000 0.336 40 M C -2.043 174.292 176.300 0.058 0.000 1.135 40 M CA -1.911 53.417 55.300 0.047 0.000 1.145 40 M CB 0.715 33.354 32.600 0.066 0.000 1.473 40 M HN 0.357 nan 8.290 nan 0.000 0.462 41 P HA 0.009 nan 4.420 nan 0.000 0.261 41 P C 0.670 178.001 177.300 0.052 0.000 1.183 41 P CA 1.061 64.197 63.100 0.061 0.000 0.761 41 P CB 0.432 32.171 31.700 0.065 0.000 0.785 42 G N 2.864 111.693 108.800 0.047 0.000 2.900 42 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.223 42 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.223 42 G C 0.233 175.153 174.900 0.034 0.000 1.293 42 G CA 0.552 45.675 45.100 0.037 0.000 0.792 42 G HN 0.728 nan 8.290 nan 0.000 0.527 43 K N 0.789 121.213 120.400 0.040 0.000 2.155 43 K HA 0.744 5.064 4.320 -0.000 0.000 0.237 43 K C 0.350 176.974 176.600 0.040 0.000 1.040 43 K CA 0.108 56.418 56.287 0.038 0.000 0.912 43 K CB 1.104 33.630 32.500 0.043 0.000 1.137 43 K HN 0.307 nan 8.250 nan 0.000 0.498 44 S N -0.371 115.352 115.700 0.038 0.000 2.693 44 S HA 0.334 4.804 4.470 -0.000 0.000 0.276 44 S C -0.065 174.567 174.600 0.053 0.000 1.192 44 S CA -0.970 57.249 58.200 0.032 0.000 0.994 44 S CB 0.232 63.442 63.200 0.018 0.000 1.012 44 S HN 0.446 nan 8.310 nan 0.000 0.550 45 L N 2.337 123.584 121.223 0.039 0.000 2.483 45 L HA 0.268 4.608 4.340 -0.000 0.000 0.276 45 L C 0.223 177.151 176.870 0.097 0.000 1.213 45 L CA 0.546 55.423 54.840 0.062 0.000 0.843 45 L CB 0.083 42.148 42.059 0.010 0.000 1.107 45 L HN 0.533 nan 8.230 nan 0.000 0.487 46 K N 1.785 122.273 120.400 0.147 0.000 2.443 46 K HA 0.220 4.540 4.320 -0.000 0.000 0.252 46 K C -1.407 175.335 176.600 0.237 0.000 0.933 46 K CA -0.737 55.690 56.287 0.233 0.000 0.792 46 K CB 1.980 34.677 32.500 0.328 0.000 1.185 46 K HN 0.425 nan 8.250 nan 0.000 0.425 47 W N 5.499 126.856 121.300 0.096 0.000 2.304 47 W HA 0.188 4.848 4.660 -0.000 0.000 0.313 47 W C 0.172 176.680 176.519 -0.017 0.000 1.323 47 W CA -0.328 57.076 57.345 0.098 0.000 1.223 47 W CB 0.299 29.893 29.460 0.223 0.000 1.237 47 W HN 0.663 nan 8.180 nan 0.000 0.535 48 I N 5.228 125.461 120.570 -0.562 0.000 2.585 48 I HA 0.262 4.432 4.170 -0.000 0.000 0.254 48 I C 1.473 177.147 176.117 -0.738 0.000 1.129 48 I CA 1.026 61.780 61.300 -0.911 0.000 1.455 48 I CB -0.654 36.963 38.000 -0.638 0.000 1.111 48 I HN 0.637 nan 8.210 nan 0.000 0.433 49 G N 0.153 108.333 108.800 -1.033 0.000 2.362 49 G HA2 0.144 4.104 3.960 -0.000 0.000 0.288 49 G HA3 0.144 4.104 3.960 -0.000 0.000 0.288 49 G C -2.287 172.589 174.900 -0.040 0.000 1.305 49 G CA -0.493 44.064 45.100 -0.905 0.000 0.910 49 G HN 0.211 nan 8.290 nan 0.000 0.518 50 W N -0.731 120.662 121.300 0.155 0.000 2.992 50 W HA 0.910 5.570 4.660 -0.000 0.000 0.342 50 W C -0.349 176.184 176.519 0.024 0.000 1.176 50 W CA -1.237 56.121 57.345 0.022 0.000 1.118 50 W CB 0.720 30.239 29.460 0.098 0.000 1.457 50 W HN 0.814 nan 8.180 nan 0.000 0.573 51 I N -0.068 120.720 120.570 0.362 0.000 4.499 51 I HA 0.561 4.731 4.170 -0.000 0.000 0.204 51 I C 0.960 177.211 176.117 0.223 0.000 0.872 51 I CA -0.182 61.333 61.300 0.357 0.000 1.678 51 I CB 1.652 39.840 38.000 0.314 0.000 1.189 51 I HN 0.729 nan 8.210 nan 0.000 0.376 52 T N -3.127 111.368 114.554 -0.097 0.000 3.092 52 T HA 0.358 4.707 4.350 -0.000 0.000 0.273 52 T C 1.415 176.100 174.700 -0.025 0.000 0.898 52 T CA -0.383 61.631 62.100 -0.143 0.000 0.868 52 T CB 0.027 68.548 68.868 -0.577 0.000 1.228 52 T HN 0.365 nan 8.240 nan 0.000 0.555 53 R N 1.811 122.301 120.500 -0.017 0.000 2.057 53 R HA 0.101 4.441 4.340 -0.000 0.000 0.224 53 R C 2.567 178.897 176.300 0.051 0.000 1.136 53 R CA 1.754 57.866 56.100 0.019 0.000 0.968 53 R CB -0.102 30.197 30.300 -0.001 0.000 0.863 53 R HN 0.524 nan 8.270 nan 0.000 0.433 54 S N -1.733 114.001 115.700 0.057 0.000 2.502 54 S HA 0.149 4.619 4.470 -0.000 0.000 0.215 54 S C 1.353 176.010 174.600 0.095 0.000 1.009 54 S CA 0.456 58.699 58.200 0.071 0.000 0.908 54 S CB 1.180 64.420 63.200 0.067 0.000 0.801 54 S HN 0.489 nan 8.310 nan 0.000 0.505 55 G N 0.902 109.771 108.800 0.116 0.000 2.162 55 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.260 55 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.260 55 G C 0.047 175.041 174.900 0.158 0.000 0.976 55 G CA 0.125 45.315 45.100 0.151 0.000 0.655 55 G HN 0.737 nan 8.290 nan 0.000 0.533 56 V N 3.458 123.459 119.914 0.145 0.000 2.439 56 V HA 0.409 4.529 4.120 -0.000 0.000 0.271 56 V C -0.948 175.252 176.094 0.177 0.000 1.040 56 V CA -0.710 61.676 62.300 0.143 0.000 1.002 56 V CB 1.132 33.034 31.823 0.132 0.000 1.000 56 V HN 0.313 nan 8.190 nan 0.000 0.477 57 P HA 0.419 nan 4.420 nan 0.000 0.285 57 P C -1.159 175.994 177.300 -0.244 0.000 1.269 57 P CA -0.952 62.137 63.100 -0.019 0.000 0.844 57 P CB 1.590 33.152 31.700 -0.230 0.000 1.094 58 K N 1.736 121.847 120.400 -0.482 0.000 2.426 58 K HA 0.421 4.740 4.320 -0.000 0.000 0.254 58 K C -1.553 174.637 176.600 -0.683 0.000 0.936 58 K CA -0.629 55.293 56.287 -0.608 0.000 0.801 58 K CB 0.997 32.879 32.500 -1.030 0.000 1.139 58 K HN 0.340 nan 8.250 nan 0.000 0.424 59 Y N 1.309 121.442 120.300 -0.277 0.000 2.393 59 Y HA 0.438 4.988 4.550 -0.000 0.000 0.341 59 Y C 0.398 176.104 175.900 -0.323 0.000 0.988 59 Y CA -0.831 57.067 58.100 -0.336 0.000 1.078 59 Y CB 2.001 40.295 38.460 -0.276 0.000 1.203 59 Y HN 0.687 nan 8.280 nan 0.000 0.453 60 A N 2.110 124.735 122.820 -0.324 0.000 2.531 60 A HA 0.010 4.330 4.320 -0.000 0.000 0.236 60 A C 1.511 179.155 177.584 0.100 0.000 1.062 60 A CA 0.010 52.000 52.037 -0.079 0.000 0.760 60 A CB 0.121 19.119 19.000 -0.003 0.000 0.995 60 A HN 1.037 nan 8.150 nan 0.000 0.501 61 E N 0.875 121.143 120.200 0.113 0.000 2.130 61 E HA -0.240 4.110 4.350 -0.000 0.000 0.196 61 E C 0.550 177.149 176.600 -0.001 0.000 0.998 61 E CA 1.793 58.227 56.400 0.058 0.000 0.806 61 E CB 0.023 29.759 29.700 0.060 0.000 0.738 61 E HN 0.782 nan 8.360 nan 0.000 0.459 62 D N -0.976 119.401 120.400 -0.039 0.000 2.264 62 D HA -0.119 4.521 4.640 -0.000 0.000 0.208 62 D C 1.056 177.068 176.300 -0.480 0.000 0.966 62 D CA 0.860 54.691 54.000 -0.281 0.000 0.864 62 D CB -0.032 40.497 40.800 -0.452 0.000 0.933 62 D HN 0.272 nan 8.370 nan 0.000 0.499 63 F N 0.369 120.222 119.950 -0.162 0.000 2.717 63 F HA 0.193 4.720 4.527 -0.000 0.000 0.295 63 F C 1.049 176.774 175.800 -0.125 0.000 1.117 63 F CA -0.321 57.531 58.000 -0.247 0.000 1.361 63 F CB 0.157 38.845 39.000 -0.519 0.000 1.112 63 F HN -0.429 nan 8.300 nan 0.000 0.594 64 K N 1.217 121.601 120.400 -0.027 0.000 2.530 64 K HA 0.219 4.538 4.320 -0.000 0.000 0.280 64 K C 0.935 177.450 176.600 -0.142 0.000 1.004 64 K CA 1.251 57.427 56.287 -0.184 0.000 1.071 64 K CB 0.061 32.500 32.500 -0.102 0.000 0.876 64 K HN 0.454 nan 8.250 nan 0.000 0.487 65 G N 3.288 111.943 108.800 -0.242 0.000 2.992 65 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.229 65 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.229 65 G C 0.861 175.662 174.900 -0.164 0.000 1.969 65 G CA -0.145 44.858 45.100 -0.162 0.000 1.603 65 G HN 0.600 nan 8.290 nan 0.000 0.573 66 R N 0.100 120.551 120.500 -0.083 0.000 2.153 66 R HA 0.276 4.616 4.340 -0.000 0.000 0.218 66 R C 0.374 176.487 176.300 -0.312 0.000 1.072 66 R CA 0.566 56.556 56.100 -0.183 0.000 0.990 66 R CB -0.071 30.108 30.300 -0.201 0.000 0.889 66 R HN 0.317 nan 8.270 nan 0.000 0.452 67 F N 0.481 120.313 119.950 -0.198 0.000 2.408 67 F HA 0.486 5.013 4.527 -0.000 0.000 0.344 67 F C 0.348 175.870 175.800 -0.464 0.000 1.112 67 F CA -0.825 57.043 58.000 -0.219 0.000 1.096 67 F CB 1.510 40.467 39.000 -0.072 0.000 1.129 67 F HN -0.079 nan 8.300 nan 0.000 0.486 68 A N 3.012 125.738 122.820 -0.157 0.000 2.572 68 A HA 0.855 5.175 4.320 -0.000 0.000 0.295 68 A C -1.815 175.870 177.584 0.168 0.000 1.072 68 A CA -0.587 51.351 52.037 -0.165 0.000 0.691 68 A CB 1.071 19.986 19.000 -0.140 0.000 1.291 68 A HN 0.461 nan 8.150 nan 0.000 0.404 69 F N 0.802 120.980 119.950 0.380 0.000 2.522 69 F HA 0.829 5.356 4.527 -0.000 0.000 0.324 69 F C 0.815 176.819 175.800 0.340 0.000 1.077 69 F CA -0.761 57.407 58.000 0.279 0.000 0.944 69 F CB 2.216 41.351 39.000 0.225 0.000 1.175 69 F HN 0.804 nan 8.300 nan 0.000 0.468 70 S N 1.642 117.706 115.700 0.607 0.000 2.671 70 S HA 0.911 5.380 4.470 -0.000 0.000 0.277 70 S C -1.614 173.298 174.600 0.521 0.000 1.165 70 S CA -0.910 57.590 58.200 0.500 0.000 0.822 70 S CB 1.881 65.364 63.200 0.471 0.000 1.150 70 S HN 0.541 nan 8.310 nan 0.000 0.479 71 L N 0.485 121.970 121.223 0.437 0.000 2.370 71 L HA 0.655 4.995 4.340 -0.000 0.000 0.266 71 L C -0.627 176.448 176.870 0.341 0.000 1.002 71 L CA -0.496 54.583 54.840 0.399 0.000 0.818 71 L CB 2.178 44.462 42.059 0.376 0.000 1.325 71 L HN 0.918 nan 8.230 nan 0.000 0.418 72 E N 0.260 120.586 120.200 0.209 0.000 2.489 72 E HA 0.219 4.569 4.350 -0.000 0.000 0.232 72 E C 0.005 176.550 176.600 -0.091 0.000 0.990 72 E CA -0.153 56.317 56.400 0.116 0.000 0.768 72 E CB 1.104 30.921 29.700 0.194 0.000 1.270 72 E HN 0.631 nan 8.360 nan 0.000 0.423 73 T N 0.535 115.092 114.554 0.004 0.000 2.746 73 T HA -0.191 4.159 4.350 -0.000 0.000 0.267 73 T C 1.911 176.548 174.700 -0.105 0.000 1.039 73 T CA 1.684 63.776 62.100 -0.014 0.000 1.142 73 T CB -0.110 68.859 68.868 0.169 0.000 0.866 73 T HN 0.508 nan 8.240 nan 0.000 0.444 74 S N 1.530 117.199 115.700 -0.051 0.000 2.442 74 S HA 0.072 4.542 4.470 -0.000 0.000 0.236 74 S C 2.005 176.542 174.600 -0.106 0.000 1.007 74 S CA 0.845 59.012 58.200 -0.054 0.000 0.965 74 S CB -0.325 62.863 63.200 -0.020 0.000 0.773 74 S HN 0.486 nan 8.310 nan 0.000 0.504 75 A N 0.116 122.840 122.820 -0.159 0.000 2.348 75 A HA 0.613 4.933 4.320 -0.000 0.000 0.224 75 A C 1.107 178.493 177.584 -0.330 0.000 1.227 75 A CA 0.372 52.298 52.037 -0.185 0.000 0.885 75 A CB -0.281 18.647 19.000 -0.120 0.000 0.933 75 A HN 0.786 nan 8.150 nan 0.000 0.506 76 S N -1.017 114.348 115.700 -0.557 0.000 3.698 76 S HA -0.151 4.319 4.470 -0.000 0.000 0.338 76 S C -0.113 173.837 174.600 -1.084 0.000 1.089 76 S CA 1.041 58.634 58.200 -1.011 0.000 0.991 76 S CB -2.001 60.903 63.200 -0.493 0.000 0.909 76 S HN 0.570 nan 8.310 nan 0.000 0.485 77 I N 0.869 120.871 120.570 -0.946 0.000 2.433 77 I HA 0.697 4.866 4.170 -0.000 0.000 0.292 77 I C 0.248 176.093 176.117 -0.453 0.000 1.001 77 I CA -0.545 60.384 61.300 -0.618 0.000 1.119 77 I CB 1.862 39.537 38.000 -0.542 0.000 1.289 77 I HN 0.318 nan 8.210 nan 0.000 0.438 78 A N 5.884 128.623 122.820 -0.135 0.000 2.324 78 A HA 0.803 5.123 4.320 -0.000 0.000 0.330 78 A C -1.547 176.081 177.584 0.073 0.000 1.165 78 A CA -0.297 51.860 52.037 0.200 0.000 0.813 78 A CB 0.680 19.945 19.000 0.443 0.000 1.197 78 A HN 0.578 nan 8.150 nan 0.000 0.484 79 Y N 0.486 120.993 120.300 0.344 0.000 2.446 79 Y HA 0.575 5.125 4.550 -0.000 0.000 0.345 79 Y C -0.314 175.433 175.900 -0.255 0.000 0.984 79 Y CA -0.785 57.342 58.100 0.045 0.000 1.058 79 Y CB 2.147 40.530 38.460 -0.128 0.000 1.220 79 Y HN 0.622 nan 8.280 nan 0.000 0.455 80 L N 4.424 125.311 121.223 -0.559 0.000 2.313 80 L HA 0.516 4.856 4.340 -0.000 0.000 0.283 80 L C -1.012 175.534 176.870 -0.540 0.000 1.013 80 L CA -0.317 54.050 54.840 -0.788 0.000 0.816 80 L CB 0.456 41.621 42.059 -1.490 0.000 1.236 80 L HN 0.603 nan 8.230 nan 0.000 0.419 81 H N 5.675 124.639 119.070 -0.177 0.000 2.533 81 H HA 0.707 5.262 4.556 -0.000 0.000 0.343 81 H C -1.012 174.136 175.328 -0.300 0.000 1.160 81 H CA -0.678 55.255 56.048 -0.192 0.000 1.218 81 H CB 2.153 31.830 29.762 -0.141 0.000 1.566 81 H HN 0.542 nan 8.280 nan 0.000 0.522 82 L N 1.769 122.939 121.223 -0.088 0.000 2.506 82 L HA 0.310 4.650 4.340 -0.000 0.000 0.257 82 L C -0.935 175.925 176.870 -0.015 0.000 0.964 82 L CA -0.942 53.860 54.840 -0.065 0.000 0.836 82 L CB 2.365 44.399 42.059 -0.040 0.000 1.384 82 L HN 0.379 nan 8.230 nan 0.000 0.410 83 K N 0.924 121.334 120.400 0.017 0.000 2.350 83 K HA 0.447 4.767 4.320 -0.000 0.000 0.241 83 K C 0.142 176.785 176.600 0.071 0.000 0.994 83 K CA -0.938 55.373 56.287 0.040 0.000 0.839 83 K CB 1.283 33.810 32.500 0.045 0.000 1.244 83 K HN 0.349 nan 8.250 nan 0.000 0.443 84 N N 1.197 119.936 118.700 0.066 0.000 2.223 84 N HA -0.134 4.606 4.740 -0.000 0.000 0.185 84 N C 0.916 176.487 175.510 0.102 0.000 1.016 84 N CA 1.174 54.273 53.050 0.081 0.000 0.863 84 N CB 0.157 38.681 38.487 0.060 0.000 0.983 84 N HN 0.519 nan 8.380 nan 0.000 0.429 85 E N 0.019 120.278 120.200 0.098 0.000 2.409 85 E HA -0.126 4.224 4.350 -0.000 0.000 0.198 85 E C 0.294 177.004 176.600 0.182 0.000 1.024 85 E CA 0.540 57.009 56.400 0.115 0.000 0.861 85 E CB 0.003 29.756 29.700 0.088 0.000 0.788 85 E HN 0.435 nan 8.360 nan 0.000 0.521 86 D N 0.521 121.054 120.400 0.222 0.000 2.371 86 D HA -0.047 4.593 4.640 -0.000 0.000 0.221 86 D C 0.153 176.674 176.300 0.368 0.000 0.986 86 D CA 0.551 54.766 54.000 0.358 0.000 0.899 86 D CB -0.108 40.865 40.800 0.288 0.000 0.902 86 D HN -0.048 nan 8.370 nan 0.000 0.530 87 T N 1.525 116.223 114.554 0.240 0.000 2.765 87 T HA 0.390 4.740 4.350 -0.000 0.000 0.284 87 T C 0.225 175.025 174.700 0.166 0.000 0.946 87 T CA 0.123 62.349 62.100 0.209 0.000 1.185 87 T CB 0.322 69.285 68.868 0.159 0.000 0.887 87 T HN 0.146 nan 8.240 nan 0.000 0.532 88 A N 3.497 126.407 122.820 0.151 0.000 2.544 88 A HA 0.658 4.978 4.320 -0.000 0.000 0.291 88 A C -0.316 177.212 177.584 -0.094 0.000 1.055 88 A CA -1.031 50.980 52.037 -0.043 0.000 0.651 88 A CB 0.949 19.779 19.000 -0.285 0.000 1.296 88 A HN 0.504 nan 8.150 nan 0.000 0.431 89 T N 1.262 115.722 114.554 -0.156 0.000 2.799 89 T HA 0.591 4.941 4.350 -0.000 0.000 0.286 89 T C -1.194 173.262 174.700 -0.407 0.000 0.973 89 T CA 0.505 62.485 62.100 -0.201 0.000 1.035 89 T CB 0.070 68.846 68.868 -0.154 0.000 0.932 89 T HN 0.337 nan 8.240 nan 0.000 0.469 90 Y N 1.824 122.042 120.300 -0.137 0.000 2.377 90 Y HA 0.615 5.165 4.550 -0.000 0.000 0.339 90 Y C -0.380 175.438 175.900 -0.136 0.000 1.011 90 Y CA -1.146 56.980 58.100 0.044 0.000 1.093 90 Y CB 1.178 39.751 38.460 0.189 0.000 1.201 90 Y HN 0.546 nan 8.280 nan 0.000 0.455 91 F N 1.718 121.916 119.950 0.414 0.000 2.551 91 F HA 0.569 5.096 4.527 -0.000 0.000 0.316 91 F C -0.214 175.592 175.800 0.010 0.000 1.089 91 F CA -1.244 56.911 58.000 0.258 0.000 0.915 91 F CB 1.288 40.476 39.000 0.312 0.000 1.186 91 F HN 0.533 nan 8.300 nan 0.000 0.456 92 c N 1.306 119.810 118.600 -0.161 0.000 2.370 92 c HA 0.980 5.550 4.570 -0.000 0.000 0.354 92 c C -0.208 173.590 174.090 -0.487 0.000 1.218 92 c CA -0.685 55.153 56.329 -0.818 0.000 2.154 92 c CB 0.182 41.964 42.510 -1.214 0.000 2.391 92 c HN 1.071 nan 8.230 nan 0.000 0.540 93 A N 3.440 125.895 122.820 -0.608 0.000 2.465 93 A HA 0.704 5.024 4.320 -0.000 0.000 0.292 93 A C -0.508 176.816 177.584 -0.434 0.000 1.041 93 A CA -0.485 51.169 52.037 -0.639 0.000 0.718 93 A CB 0.893 19.137 19.000 -1.259 0.000 1.266 93 A HN 0.990 nan 8.150 nan 0.000 0.403 94 R N 1.860 122.188 120.500 -0.287 0.000 2.441 94 R HA 0.247 4.587 4.340 -0.000 0.000 0.284 94 R C -0.239 175.898 176.300 -0.272 0.000 1.070 94 R CA -0.417 55.545 56.100 -0.230 0.000 1.047 94 R CB 0.588 30.815 30.300 -0.121 0.000 1.016 94 R HN 0.806 nan 8.270 nan 0.000 0.477 95 E N 0.968 120.981 120.200 -0.312 0.000 2.436 95 E HA 0.168 4.518 4.350 -0.000 0.000 0.262 95 E C 0.243 176.688 176.600 -0.259 0.000 1.063 95 E CA 0.707 56.903 56.400 -0.340 0.000 0.944 95 E CB 1.053 30.527 29.700 -0.376 0.000 0.950 95 E HN 0.874 nan 8.360 nan 0.000 0.444 96 G N 1.563 110.213 108.800 -0.251 0.000 2.333 96 G HA2 0.209 4.169 3.960 -0.000 0.000 0.288 96 G HA3 0.209 4.169 3.960 -0.000 0.000 0.288 96 G C -2.748 172.017 174.900 -0.225 0.000 1.286 96 G CA -1.010 43.916 45.100 -0.290 0.000 0.865 96 G HN 0.393 nan 8.290 nan 0.000 0.506 97 P HA 0.550 nan 4.420 nan 0.000 0.271 97 P C 0.779 177.898 177.300 -0.302 0.000 1.220 97 P CA 1.523 64.458 63.100 -0.275 0.000 0.768 97 P CB 1.018 32.594 31.700 -0.207 0.000 0.848 98 G N 1.280 109.789 108.800 -0.485 0.000 2.501 98 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.213 98 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.213 98 G C -0.905 173.437 174.900 -0.929 0.000 1.158 98 G CA -0.748 43.924 45.100 -0.714 0.000 1.079 98 G HN 0.397 nan 8.290 nan 0.000 0.586 102 Y N -0.454 119.874 120.300 0.047 0.000 2.328 102 Y HA 0.621 5.171 4.550 -0.000 0.000 0.333 102 Y C -0.792 175.168 175.900 0.100 0.000 0.958 102 Y CA -0.591 57.569 58.100 0.100 0.000 1.167 102 Y CB 1.397 39.835 38.460 -0.037 0.000 1.151 102 Y HN 0.219 nan 8.280 nan 0.000 0.470 103 W N 1.690 123.061 121.300 0.117 0.000 2.551 103 W HA 0.655 5.315 4.660 -0.000 0.000 0.330 103 W C 0.533 177.127 176.519 0.124 0.000 1.063 103 W CA -0.989 56.410 57.345 0.091 0.000 1.222 103 W CB 1.430 30.911 29.460 0.035 0.000 1.349 103 W HN 0.655 nan 8.180 nan 0.000 0.536 104 G N 1.570 110.565 108.800 0.325 0.000 2.651 104 G HA2 0.154 4.114 3.960 -0.000 0.000 0.260 104 G HA3 0.154 4.114 3.960 -0.000 0.000 0.260 104 G C 0.640 175.783 174.900 0.406 0.000 1.216 104 G CA -0.393 44.872 45.100 0.275 0.000 0.913 104 G HN 0.539 nan 8.290 nan 0.000 0.535 105 Q N -0.055 119.913 119.800 0.280 0.000 2.444 105 Q HA 0.239 4.578 4.340 -0.000 0.000 0.206 105 Q C 0.805 176.965 176.000 0.267 0.000 0.948 105 Q CA 0.858 56.827 55.803 0.276 0.000 0.946 105 Q CB -0.391 28.445 28.738 0.163 0.000 1.027 105 Q HN 1.802 nan 8.270 nan 0.000 0.513 106 G N 0.375 109.252 108.800 0.129 0.000 2.721 106 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.686 106 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.686 106 G C -0.898 173.901 174.900 -0.168 0.000 1.236 106 G CA -0.216 44.620 45.100 -0.439 0.000 0.786 106 G HN 0.228 nan 8.290 nan 0.000 0.616 107 T N 2.063 116.526 114.554 -0.152 0.000 2.847 107 T HA 0.501 4.851 4.350 -0.000 0.000 0.291 107 T C 0.025 174.758 174.700 0.054 0.000 0.998 107 T CA -0.463 61.645 62.100 0.014 0.000 0.967 107 T CB 1.580 70.511 68.868 0.106 0.000 0.954 107 T HN 1.083 nan 8.240 nan 0.000 0.441 108 L N 5.302 126.554 121.223 0.048 0.000 2.367 108 L HA 0.580 4.919 4.340 -0.000 0.000 0.275 108 L C -0.784 176.168 176.870 0.136 0.000 1.129 108 L CA 0.071 54.963 54.840 0.086 0.000 0.839 108 L CB 0.530 42.625 42.059 0.060 0.000 1.133 108 L HN 0.433 nan 8.230 nan 0.000 0.453 109 V N 4.570 124.614 119.914 0.215 0.000 2.409 109 V HA 0.463 4.583 4.120 -0.000 0.000 0.291 109 V C 0.003 176.210 176.094 0.188 0.000 1.020 109 V CA -0.500 61.920 62.300 0.199 0.000 0.848 109 V CB 1.588 33.564 31.823 0.255 0.000 0.990 109 V HN 0.859 nan 8.190 nan 0.000 0.430 110 T N 4.637 119.276 114.554 0.142 0.000 2.779 110 T HA 0.569 4.919 4.350 -0.000 0.000 0.280 110 T C -0.347 174.446 174.700 0.155 0.000 0.987 110 T CA -0.353 61.843 62.100 0.160 0.000 0.966 110 T CB 1.534 70.502 68.868 0.167 0.000 0.933 110 T HN 0.345 nan 8.240 nan 0.000 0.442 111 V N 3.195 123.207 119.914 0.164 0.000 2.357 111 V HA 0.776 4.896 4.120 -0.000 0.000 0.284 111 V C -0.034 176.159 176.094 0.166 0.000 1.018 111 V CA -0.545 61.842 62.300 0.144 0.000 0.841 111 V CB 1.368 33.260 31.823 0.114 0.000 0.991 111 V HN 0.904 nan 8.190 nan 0.000 0.437 112 S N 3.350 119.173 115.700 0.204 0.000 2.533 112 S HA 0.700 5.170 4.470 -0.000 0.000 0.271 112 S C 0.232 174.932 174.600 0.168 0.000 1.143 112 S CA 0.251 58.571 58.200 0.200 0.000 0.891 112 S CB 2.072 65.478 63.200 0.344 0.000 1.105 112 S HN 1.029 nan 8.310 nan 0.000 0.468 113 A N 2.500 125.350 122.820 0.051 0.000 2.379 113 A HA 0.721 5.041 4.320 -0.000 0.000 0.236 113 A C 0.981 178.524 177.584 -0.069 0.000 1.272 113 A CA 0.355 52.405 52.037 0.022 0.000 0.886 113 A CB -0.735 18.267 19.000 0.004 0.000 0.962 113 A HN 1.328 nan 8.150 nan 0.000 0.504 114 A N 0.286 122.946 122.820 -0.267 0.000 2.466 114 A HA 0.409 4.729 4.320 -0.000 0.000 0.238 114 A C 0.408 177.802 177.584 -0.316 0.000 1.074 114 A CA -0.093 51.612 52.037 -0.553 0.000 0.774 114 A CB 0.040 18.241 19.000 -1.332 0.000 1.015 114 A HN 0.298 nan 8.150 nan 0.000 0.498 115 K N 1.082 121.373 120.400 -0.183 0.000 2.412 115 K HA 0.225 4.544 4.320 -0.000 0.000 0.281 115 K C 0.102 176.819 176.600 0.195 0.000 1.027 115 K CA 0.520 56.818 56.287 0.019 0.000 0.989 115 K CB 0.196 32.699 32.500 0.004 0.000 0.935 115 K HN 0.678 nan 8.250 nan 0.000 0.475 116 T N 3.484 118.212 114.554 0.290 0.000 2.871 116 T HA 0.085 4.435 4.350 -0.000 0.000 0.296 116 T C -0.349 174.524 174.700 0.289 0.000 0.998 116 T CA 0.310 62.632 62.100 0.370 0.000 1.162 116 T CB 0.153 69.161 68.868 0.234 0.000 0.947 116 T HN 0.506 nan 8.240 nan 0.000 0.536 117 T N 6.689 121.459 114.554 0.360 0.000 2.937 117 T HA 0.427 4.777 4.350 -0.000 0.000 0.297 117 T C -2.615 172.229 174.700 0.240 0.000 0.991 117 T CA -1.190 61.058 62.100 0.246 0.000 0.990 117 T CB 1.961 70.946 68.868 0.194 0.000 0.991 117 T HN 0.307 nan 8.240 nan 0.000 0.440 118 P HA 0.324 nan 4.420 nan 0.000 0.274 118 P C -2.727 174.582 177.300 0.015 0.000 1.231 118 P CA -1.736 61.434 63.100 0.117 0.000 0.790 118 P CB -0.167 31.603 31.700 0.116 0.000 0.951 119 P HA 0.119 nan 4.420 nan 0.000 0.274 119 P C -0.406 176.843 177.300 -0.084 0.000 1.231 119 P CA -0.024 63.053 63.100 -0.037 0.000 0.790 119 P CB 0.502 32.111 31.700 -0.152 0.000 0.951 120 S N 0.623 116.258 115.700 -0.108 0.000 2.525 120 S HA 0.365 4.835 4.470 -0.000 0.000 0.278 120 S C -0.013 174.277 174.600 -0.517 0.000 1.234 120 S CA -0.558 57.445 58.200 -0.329 0.000 1.058 120 S CB 0.638 63.645 63.200 -0.323 0.000 0.983 120 S HN 0.209 nan 8.310 nan 0.000 0.495 121 V N 4.328 123.885 119.914 -0.595 0.000 2.409 121 V HA 0.423 4.543 4.120 -0.000 0.000 0.291 121 V C -1.444 174.363 176.094 -0.479 0.000 1.020 121 V CA -0.625 61.421 62.300 -0.423 0.000 0.848 121 V CB 0.711 32.391 31.823 -0.238 0.000 0.990 121 V HN 0.786 nan 8.190 nan 0.000 0.430 122 Y N 6.169 126.479 120.300 0.016 0.000 2.364 122 Y HA 0.551 5.100 4.550 -0.000 0.000 0.340 122 Y C -2.253 173.669 175.900 0.037 0.000 0.975 122 Y CA -3.176 54.940 58.100 0.027 0.000 1.089 122 Y CB 2.170 40.649 38.460 0.032 0.000 1.192 122 Y HN 0.412 nan 8.280 nan 0.000 0.454 123 P HA 0.215 nan 4.420 nan 0.000 0.279 123 P C -0.888 176.497 177.300 0.142 0.000 1.239 123 P CA -0.110 63.082 63.100 0.154 0.000 0.789 123 P CB 1.313 33.098 31.700 0.142 0.000 0.933 124 L N 2.489 123.787 121.223 0.124 0.000 2.313 124 L HA 0.572 4.912 4.340 -0.000 0.000 0.273 124 L C 0.566 177.447 176.870 0.019 0.000 1.028 124 L CA -0.698 54.188 54.840 0.078 0.000 0.871 124 L CB 1.060 43.167 42.059 0.080 0.000 1.242 124 L HN 0.354 nan 8.230 nan 0.000 0.434 125 A N 4.066 126.905 122.820 0.030 0.000 2.312 125 A HA 0.885 5.205 4.320 -0.000 0.000 0.328 125 A C -2.039 175.557 177.584 0.019 0.000 1.158 125 A CA -1.162 50.879 52.037 0.006 0.000 0.821 125 A CB 0.289 19.376 19.000 0.144 0.000 1.170 125 A HN 0.502 nan 8.150 nan 0.000 0.490 135 M N 3.418 123.033 119.600 0.024 0.000 2.478 135 M HA 0.610 5.090 4.480 -0.000 0.000 0.327 135 M C -0.314 176.000 176.300 0.023 0.000 1.187 135 M CA -0.812 54.500 55.300 0.019 0.000 1.022 135 M CB 1.415 34.017 32.600 0.004 0.000 1.629 135 M HN 0.504 nan 8.290 nan 0.000 0.461 136 V N 1.586 121.510 119.914 0.017 0.000 2.735 136 V HA 0.613 4.733 4.120 -0.000 0.000 0.310 136 V C -0.772 175.266 176.094 -0.092 0.000 1.061 136 V CA -0.183 62.118 62.300 0.001 0.000 0.913 136 V CB 2.359 34.238 31.823 0.094 0.000 1.005 136 V HN 0.959 nan 8.190 nan 0.000 0.428 137 T N 7.993 122.478 114.554 -0.115 0.000 2.771 137 T HA 0.644 4.994 4.350 -0.000 0.000 0.281 137 T C -0.408 174.142 174.700 -0.249 0.000 0.982 137 T CA -0.173 61.828 62.100 -0.165 0.000 0.978 137 T CB 0.901 69.721 68.868 -0.080 0.000 0.930 137 T HN 0.537 nan 8.240 nan 0.000 0.447 138 L N 1.777 122.780 121.223 -0.367 0.000 2.286 138 L HA 0.976 5.316 4.340 -0.000 0.000 0.265 138 L C 0.677 177.414 176.870 -0.220 0.000 1.012 138 L CA -0.989 53.619 54.840 -0.387 0.000 0.818 138 L CB 1.964 43.663 42.059 -0.600 0.000 1.337 138 L HN 0.792 nan 8.230 nan 0.000 0.438 139 G N -0.783 108.031 108.800 0.023 0.000 2.645 139 G HA2 0.607 4.567 3.960 -0.000 0.000 0.292 139 G HA3 0.607 4.567 3.960 -0.000 0.000 0.292 139 G C -1.748 173.399 174.900 0.412 0.000 1.415 139 G CA -0.502 44.767 45.100 0.283 0.000 0.785 139 G HN 0.883 nan 8.290 nan 0.000 0.483 140 c N -0.938 117.890 118.600 0.380 0.000 2.783 140 c HA 0.824 5.393 4.570 -0.000 0.000 0.312 140 c C -0.800 173.383 174.090 0.156 0.000 1.182 140 c CA -1.146 55.294 56.329 0.185 0.000 1.432 140 c CB 0.544 43.057 42.510 0.005 0.000 1.933 140 c HN 0.930 nan 8.230 nan 0.000 0.473 141 L N 3.420 124.730 121.223 0.145 0.000 2.282 141 L HA 0.779 5.119 4.340 -0.000 0.000 0.288 141 L C -0.530 176.412 176.870 0.119 0.000 1.033 141 L CA -0.233 54.703 54.840 0.160 0.000 0.807 141 L CB 1.466 43.653 42.059 0.213 0.000 1.209 141 L HN 0.721 nan 8.230 nan 0.000 0.423 142 V N 5.822 125.808 119.914 0.121 0.000 2.293 142 V HA 0.422 4.541 4.120 -0.000 0.000 0.275 142 V C -0.094 176.133 176.094 0.222 0.000 1.021 142 V CA -0.656 61.691 62.300 0.079 0.000 0.815 142 V CB 0.816 32.645 31.823 0.010 0.000 1.025 142 V HN 0.764 nan 8.190 nan 0.000 0.448 143 K N 3.387 123.890 120.400 0.172 0.000 2.274 143 K HA 0.625 4.944 4.320 -0.000 0.000 0.262 143 K C 0.613 177.326 176.600 0.188 0.000 0.961 143 K CA 0.202 56.613 56.287 0.206 0.000 0.833 143 K CB 1.469 34.125 32.500 0.260 0.000 1.102 143 K HN 0.924 nan 8.250 nan 0.000 0.436 144 G N 3.950 112.832 108.800 0.138 0.000 2.341 144 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.278 144 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.278 144 G C -0.880 174.087 174.900 0.112 0.000 1.111 144 G CA 0.646 45.791 45.100 0.074 0.000 0.982 144 G HN 0.686 nan 8.290 nan 0.000 0.502 145 Y N -1.834 118.500 120.300 0.057 0.000 2.587 145 Y HA 0.895 5.445 4.550 -0.000 0.000 0.337 145 Y C -0.519 175.533 175.900 0.253 0.000 1.065 145 Y CA -3.047 55.048 58.100 -0.009 0.000 1.126 145 Y CB 1.624 39.878 38.460 -0.343 0.000 1.279 145 Y HN 0.522 nan 8.280 nan 0.000 0.489 146 F N 3.299 123.402 119.950 0.255 0.000 2.650 146 F HA 0.653 5.180 4.527 -0.000 0.000 0.310 146 F C -3.026 173.049 175.800 0.458 0.000 1.112 146 F CA -2.164 56.048 58.000 0.352 0.000 0.986 146 F CB 2.384 41.507 39.000 0.204 0.000 1.285 146 F HN 0.451 nan 8.300 nan 0.000 0.440 147 P HA 0.212 nan 4.420 nan 0.000 0.297 147 P C -0.983 176.270 177.300 -0.078 0.000 1.307 147 P CA -0.249 62.362 63.100 -0.815 0.000 0.773 147 P CB 1.010 32.145 31.700 -0.942 0.000 1.265 148 E N 0.266 120.267 120.200 -0.331 0.000 2.408 148 E HA 0.183 4.533 4.350 -0.000 0.000 0.259 148 E C -1.741 174.797 176.600 -0.103 0.000 1.110 148 E CA -0.813 55.478 56.400 -0.180 0.000 0.929 148 E CB -0.310 29.148 29.700 -0.403 0.000 0.971 148 E HN 0.443 nan 8.360 nan 0.000 0.438 149 P HA 0.283 nan 4.420 nan 0.000 0.288 149 P C -0.790 176.491 177.300 -0.033 0.000 1.297 149 P CA -0.592 62.486 63.100 -0.037 0.000 0.864 149 P CB 1.153 32.820 31.700 -0.056 0.000 1.237 150 V N -3.170 116.654 119.914 -0.150 0.000 2.881 150 V HA 0.852 4.971 4.120 -0.000 0.000 0.316 150 V C -0.099 175.915 176.094 -0.133 0.000 1.070 150 V CA -0.695 61.476 62.300 -0.215 0.000 0.976 150 V CB 1.048 32.575 31.823 -0.493 0.000 1.038 150 V HN 0.768 nan 8.190 nan 0.000 0.446 151 T N -0.005 114.478 114.554 -0.119 0.000 2.823 151 T HA 0.803 5.153 4.350 -0.000 0.000 0.279 151 T C -0.676 173.954 174.700 -0.118 0.000 0.998 151 T CA -0.671 61.373 62.100 -0.093 0.000 0.994 151 T CB 1.428 70.251 68.868 -0.075 0.000 0.960 151 T HN 0.906 nan 8.240 nan 0.000 0.448 152 V N 3.424 123.277 119.914 -0.101 0.000 2.483 152 V HA 0.724 4.844 4.120 -0.000 0.000 0.297 152 V C 0.368 176.382 176.094 -0.133 0.000 1.027 152 V CA -0.732 61.476 62.300 -0.154 0.000 0.855 152 V CB 1.509 33.258 31.823 -0.125 0.000 0.995 152 V HN 1.291 nan 8.190 nan 0.000 0.424 153 T N 0.058 114.486 114.554 -0.210 0.000 2.916 153 T HA 0.746 5.096 4.350 -0.000 0.000 0.292 153 T C -1.394 173.134 174.700 -0.285 0.000 1.064 153 T CA -0.729 61.300 62.100 -0.118 0.000 1.011 153 T CB 1.972 70.812 68.868 -0.046 0.000 1.152 153 T HN 0.434 nan 8.240 nan 0.000 0.510 154 W N 1.045 122.331 121.300 -0.024 0.000 2.471 154 W HA 0.536 5.196 4.660 -0.000 0.000 0.318 154 W C -0.054 176.459 176.519 -0.010 0.000 1.034 154 W CA -0.384 56.950 57.345 -0.019 0.000 1.224 154 W CB 0.795 30.239 29.460 -0.027 0.000 1.335 154 W HN 0.816 nan 8.180 nan 0.000 0.452 155 N N 2.013 120.817 118.700 0.174 0.000 2.738 155 N HA -0.236 4.504 4.740 -0.000 0.000 0.249 155 N C 0.075 175.623 175.510 0.064 0.000 1.047 155 N CA 1.604 54.721 53.050 0.113 0.000 0.707 155 N CB -1.706 36.863 38.487 0.138 0.000 0.937 155 N HN 0.496 nan 8.380 nan 0.000 0.545 156 S N -2.820 112.895 115.700 0.025 0.000 3.641 156 S HA -0.110 4.360 4.470 -0.000 0.000 0.346 156 S C 1.441 176.053 174.600 0.020 0.000 1.074 156 S CA 1.657 59.861 58.200 0.007 0.000 1.026 156 S CB -1.572 61.632 63.200 0.006 0.000 0.908 156 S HN 1.663 nan 8.310 nan 0.000 0.479 157 G N -0.435 108.389 108.800 0.040 0.000 2.268 157 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.240 157 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.240 157 G C 0.976 175.910 174.900 0.055 0.000 1.010 157 G CA 0.721 45.849 45.100 0.046 0.000 0.618 157 G HN 0.906 nan 8.290 nan 0.000 0.516 158 S N -0.149 115.585 115.700 0.058 0.000 2.402 158 S HA 0.010 4.479 4.470 -0.000 0.000 0.233 158 S C 1.088 175.721 174.600 0.055 0.000 1.030 158 S CA 1.151 59.382 58.200 0.052 0.000 1.003 158 S CB -0.136 63.098 63.200 0.056 0.000 0.813 158 S HN 0.523 nan 8.310 nan 0.000 0.477 159 L N 1.400 122.674 121.223 0.085 0.000 2.276 159 L HA 0.318 4.658 4.340 -0.000 0.000 0.286 159 L C 0.555 177.455 176.870 0.050 0.000 1.024 159 L CA -0.390 54.484 54.840 0.057 0.000 0.826 159 L CB 1.598 43.698 42.059 0.067 0.000 1.211 159 L HN 0.109 nan 8.230 nan 0.000 0.422 160 S N -0.652 115.049 115.700 0.002 0.000 2.670 160 S HA 0.035 4.505 4.470 -0.000 0.000 0.241 160 S C 0.767 175.324 174.600 -0.072 0.000 1.077 160 S CA -0.307 57.883 58.200 -0.016 0.000 0.899 160 S CB 0.479 63.676 63.200 -0.004 0.000 0.835 160 S HN 0.469 nan 8.310 nan 0.000 0.481 161 S N 1.437 117.095 115.700 -0.070 0.000 2.537 161 S HA 0.433 4.903 4.470 -0.000 0.000 0.286 161 S C 1.345 175.856 174.600 -0.147 0.000 1.299 161 S CA 0.829 58.972 58.200 -0.094 0.000 1.067 161 S CB -0.165 62.998 63.200 -0.061 0.000 0.864 161 S HN 1.399 nan 8.310 nan 0.000 0.494 162 G N 2.892 111.575 108.800 -0.196 0.000 2.153 162 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.252 162 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.252 162 G C 0.018 174.693 174.900 -0.376 0.000 0.994 162 G CA 0.182 45.133 45.100 -0.250 0.000 0.698 162 G HN 0.977 nan 8.290 nan 0.000 0.521 163 V N 2.193 121.863 119.914 -0.407 0.000 2.465 163 V HA 0.542 4.661 4.120 -0.000 0.000 0.279 163 V C 0.107 175.886 176.094 -0.524 0.000 1.045 163 V CA -0.680 61.404 62.300 -0.361 0.000 0.938 163 V CB 1.424 33.168 31.823 -0.132 0.000 0.986 163 V HN 0.355 nan 8.190 nan 0.000 0.467 164 H N 2.270 121.267 119.070 -0.123 0.000 2.658 164 H HA 0.413 4.969 4.556 -0.000 0.000 0.337 164 H C -0.512 174.630 175.328 -0.311 0.000 1.009 164 H CA -0.415 55.452 56.048 -0.302 0.000 1.231 164 H CB 2.074 31.549 29.762 -0.479 0.000 1.508 164 H HN 0.531 nan 8.280 nan 0.000 0.517 165 T N 5.058 119.514 114.554 -0.164 0.000 2.772 165 T HA 0.329 4.678 4.350 -0.000 0.000 0.288 165 T C 0.201 174.824 174.700 -0.129 0.000 0.994 165 T CA -0.478 61.601 62.100 -0.035 0.000 0.951 165 T CB 0.149 69.053 68.868 0.059 0.000 0.933 165 T HN 0.180 nan 8.240 nan 0.000 0.447 166 F N 3.387 123.409 119.950 0.120 0.000 2.370 166 F HA 0.445 4.972 4.527 -0.000 0.000 0.324 166 F C -1.694 174.162 175.800 0.094 0.000 1.116 166 F CA -2.438 55.620 58.000 0.096 0.000 1.123 166 F CB 0.157 39.209 39.000 0.086 0.000 1.238 166 F HN 0.333 nan 8.300 nan 0.000 0.536 167 P HA 0.179 nan 4.420 nan 0.000 0.269 167 P C -1.043 176.379 177.300 0.204 0.000 1.209 167 P CA -0.344 62.866 63.100 0.184 0.000 0.776 167 P CB 0.479 32.270 31.700 0.152 0.000 0.876 168 A N 2.418 125.354 122.820 0.193 0.000 2.407 168 A HA 0.449 4.769 4.320 -0.000 0.000 0.248 168 A C 0.253 177.966 177.584 0.215 0.000 1.082 168 A CA -0.347 51.828 52.037 0.230 0.000 0.785 168 A CB -0.135 19.020 19.000 0.258 0.000 1.020 168 A HN 0.472 nan 8.150 nan 0.000 0.489 169 V N 0.639 120.657 119.914 0.173 0.000 2.713 169 V HA 0.779 4.899 4.120 -0.000 0.000 0.307 169 V C -0.393 175.731 176.094 0.051 0.000 1.052 169 V CA -0.901 61.463 62.300 0.106 0.000 0.967 169 V CB 1.249 33.108 31.823 0.059 0.000 1.019 169 V HN 0.917 nan 8.190 nan 0.000 0.459 170 L N 3.119 124.319 121.223 -0.039 0.000 2.349 170 L HA 0.664 5.004 4.340 -0.000 0.000 0.278 170 L C -0.487 176.282 176.870 -0.168 0.000 0.996 170 L CA 0.039 54.733 54.840 -0.243 0.000 0.825 170 L CB 1.417 43.278 42.059 -0.330 0.000 1.243 170 L HN 0.988 nan 8.230 nan 0.000 0.412 171 Q N 2.958 122.648 119.800 -0.184 0.000 2.263 171 Q HA 0.407 4.747 4.340 -0.000 0.000 0.266 171 Q C -0.492 175.430 176.000 -0.128 0.000 1.002 171 Q CA -0.477 55.255 55.803 -0.117 0.000 0.790 171 Q CB 1.892 30.587 28.738 -0.071 0.000 1.272 171 Q HN 0.783 nan 8.270 nan 0.000 0.435 172 S N 3.640 119.274 115.700 -0.111 0.000 3.628 172 S HA -0.180 4.290 4.470 -0.000 0.000 0.373 172 S C -0.212 174.300 174.600 -0.146 0.000 0.968 172 S CA 1.150 59.286 58.200 -0.106 0.000 1.215 172 S CB -0.973 62.181 63.200 -0.077 0.000 0.912 172 S HN 1.005 nan 8.310 nan 0.000 0.495 173 D N -1.809 118.475 120.400 -0.193 0.000 2.946 173 D HA -0.195 4.445 4.640 -0.000 0.000 0.202 173 D C -0.104 176.030 176.300 -0.276 0.000 1.068 173 D CA 1.815 55.655 54.000 -0.266 0.000 1.011 173 D CB -0.888 39.734 40.800 -0.297 0.000 1.105 173 D HN 0.660 nan 8.370 nan 0.000 0.425 174 L N 0.057 121.129 121.223 -0.251 0.000 2.362 174 L HA 0.486 4.826 4.340 -0.000 0.000 0.271 174 L C -0.098 176.560 176.870 -0.354 0.000 1.002 174 L CA -1.031 53.688 54.840 -0.202 0.000 0.818 174 L CB 1.383 43.386 42.059 -0.094 0.000 1.298 174 L HN -0.185 nan 8.230 nan 0.000 0.420 175 Y N 0.339 120.427 120.300 -0.354 0.000 2.376 175 Y HA 0.508 5.058 4.550 -0.000 0.000 0.325 175 Y C 0.419 176.004 175.900 -0.524 0.000 1.199 175 Y CA -0.351 57.426 58.100 -0.539 0.000 1.206 175 Y CB 1.942 39.845 38.460 -0.928 0.000 1.229 175 Y HN 0.385 nan 8.280 nan 0.000 0.480 176 T N 4.371 118.912 114.554 -0.022 0.000 2.916 176 T HA 0.643 4.992 4.350 -0.000 0.000 0.298 176 T C -1.379 173.461 174.700 0.232 0.000 1.031 176 T CA -0.694 61.491 62.100 0.141 0.000 0.993 176 T CB 1.054 69.982 68.868 0.100 0.000 1.045 176 T HN 0.478 nan 8.240 nan 0.000 0.454 177 L N 0.014 121.428 121.223 0.317 0.000 2.341 177 L HA 1.033 5.373 4.340 -0.000 0.000 0.254 177 L C -0.615 176.389 176.870 0.224 0.000 1.040 177 L CA -0.778 54.220 54.840 0.264 0.000 0.837 177 L CB 1.569 43.801 42.059 0.288 0.000 1.425 177 L HN 0.494 nan 8.230 nan 0.000 0.414 178 S N -0.424 115.425 115.700 0.247 0.000 2.599 178 S HA 0.855 5.325 4.470 -0.000 0.000 0.287 178 S C -1.069 173.782 174.600 0.418 0.000 1.105 178 S CA -0.610 57.742 58.200 0.252 0.000 0.899 178 S CB 1.749 65.025 63.200 0.127 0.000 1.100 178 S HN 0.897 nan 8.310 nan 0.000 0.482 179 S N 1.156 117.102 115.700 0.409 0.000 2.541 179 S HA 0.782 5.252 4.470 -0.000 0.000 0.280 179 S C -0.894 174.048 174.600 0.569 0.000 1.112 179 S CA -0.540 57.966 58.200 0.511 0.000 0.925 179 S CB 1.084 64.551 63.200 0.445 0.000 1.067 179 S HN 0.853 nan 8.310 nan 0.000 0.479 180 S N 2.273 118.249 115.700 0.460 0.000 2.600 180 S HA 0.870 5.340 4.470 -0.000 0.000 0.300 180 S C -1.091 173.353 174.600 -0.261 0.000 1.087 180 S CA -0.746 57.552 58.200 0.162 0.000 0.965 180 S CB 1.606 64.949 63.200 0.238 0.000 1.089 180 S HN 0.906 nan 8.310 nan 0.000 0.496 181 V N 1.261 120.763 119.914 -0.687 0.000 2.760 181 V HA 0.674 4.794 4.120 -0.000 0.000 0.309 181 V C -0.991 174.819 176.094 -0.474 0.000 1.077 181 V CA -0.165 61.658 62.300 -0.794 0.000 0.910 181 V CB 2.255 33.192 31.823 -1.476 0.000 1.008 181 V HN 1.137 nan 8.190 nan 0.000 0.424 182 T N 6.148 120.523 114.554 -0.298 0.000 2.758 182 T HA 0.661 5.011 4.350 -0.000 0.000 0.285 182 T C -0.528 174.079 174.700 -0.155 0.000 0.981 182 T CA -0.311 61.679 62.100 -0.182 0.000 0.965 182 T CB 1.208 70.025 68.868 -0.085 0.000 0.927 182 T HN 0.930 nan 8.240 nan 0.000 0.448 183 V N 1.962 121.804 119.914 -0.119 0.000 2.914 183 V HA 0.780 4.899 4.120 -0.000 0.000 0.314 183 V C -2.799 173.293 176.094 -0.004 0.000 1.084 183 V CA -3.248 59.016 62.300 -0.060 0.000 0.963 183 V CB 1.685 33.482 31.823 -0.043 0.000 1.025 183 V HN 0.507 nan 8.190 nan 0.000 0.432 184 P HA 0.182 nan 4.420 nan 0.000 0.269 184 P C 0.799 178.141 177.300 0.070 0.000 1.215 184 P CA 0.131 63.251 63.100 0.033 0.000 0.780 184 P CB 0.900 32.616 31.700 0.027 0.000 0.898 185 S N 0.964 116.710 115.700 0.076 0.000 2.465 185 S HA -0.138 4.332 4.470 -0.000 0.000 0.241 185 S C 1.828 176.478 174.600 0.084 0.000 1.000 185 S CA 1.666 59.929 58.200 0.105 0.000 0.964 185 S CB -0.753 62.494 63.200 0.079 0.000 0.763 185 S HN 0.730 nan 8.310 nan 0.000 0.512 186 S N 0.562 116.298 115.700 0.059 0.000 2.481 186 S HA -0.047 4.423 4.470 -0.000 0.000 0.231 186 S C 1.578 176.213 174.600 0.057 0.000 0.996 186 S CA 1.201 59.427 58.200 0.043 0.000 0.942 186 S CB -0.449 62.769 63.200 0.030 0.000 0.768 186 S HN 0.449 nan 8.310 nan 0.000 0.520 187 T N -0.476 114.134 114.554 0.092 0.000 2.976 187 T HA 0.172 4.522 4.350 -0.000 0.000 0.257 187 T C -0.196 174.622 174.700 0.198 0.000 1.051 187 T CA 0.448 62.620 62.100 0.119 0.000 1.141 187 T CB -0.101 68.831 68.868 0.107 0.000 0.881 187 T HN 0.660 nan 8.240 nan 0.000 0.461 188 W N 2.616 123.918 121.300 0.004 0.000 2.998 188 W HA 0.456 5.115 4.660 -0.000 0.000 0.335 188 W C -2.587 173.938 176.519 0.011 0.000 1.110 188 W CA -2.169 55.183 57.345 0.011 0.000 1.230 188 W CB 1.747 31.213 29.460 0.010 0.000 1.405 188 W HN -0.195 nan 8.180 nan 0.000 0.493 189 P HA 0.096 nan 4.420 nan 0.000 0.256 189 P C 0.829 177.889 177.300 -0.400 0.000 1.384 189 P CA 0.422 62.846 63.100 -1.126 0.000 0.879 189 P CB 0.670 31.580 31.700 -1.316 0.000 1.403 190 S N -0.117 115.472 115.700 -0.184 0.000 2.359 190 S HA -0.105 4.365 4.470 -0.000 0.000 0.224 190 S C 0.961 175.543 174.600 -0.030 0.000 1.035 190 S CA 1.140 59.290 58.200 -0.082 0.000 1.018 190 S CB -0.227 62.954 63.200 -0.033 0.000 0.876 190 S HN 0.381 nan 8.310 nan 0.000 0.448 191 E N 1.021 121.238 120.200 0.028 0.000 2.250 191 E HA 0.278 4.628 4.350 -0.000 0.000 0.269 191 E C -0.393 176.282 176.600 0.125 0.000 1.018 191 E CA -0.420 56.023 56.400 0.073 0.000 0.873 191 E CB 1.158 30.919 29.700 0.102 0.000 1.134 191 E HN 0.283 nan 8.360 nan 0.000 0.403 192 T N -1.060 113.568 114.554 0.124 0.000 2.901 192 T HA 0.263 4.613 4.350 -0.000 0.000 0.301 192 T C 0.025 174.871 174.700 0.244 0.000 1.012 192 T CA -0.738 61.469 62.100 0.178 0.000 1.135 192 T CB 0.530 69.470 68.868 0.120 0.000 0.936 192 T HN 0.063 nan 8.240 nan 0.000 0.539 193 V N 3.601 123.721 119.914 0.344 0.000 2.487 193 V HA 0.555 4.675 4.120 -0.000 0.000 0.298 193 V C 0.066 176.339 176.094 0.298 0.000 1.028 193 V CA -0.677 61.812 62.300 0.317 0.000 0.860 193 V CB 1.944 33.928 31.823 0.267 0.000 0.991 193 V HN 1.158 nan 8.190 nan 0.000 0.427 194 T N 3.154 117.862 114.554 0.257 0.000 2.861 194 T HA 0.260 4.610 4.350 -0.000 0.000 0.287 194 T C -0.546 174.093 174.700 -0.102 0.000 1.003 194 T CA -0.361 61.798 62.100 0.099 0.000 0.977 194 T CB 1.449 70.345 68.868 0.046 0.000 0.996 194 T HN 0.818 nan 8.240 nan 0.000 0.448 195 c N 4.735 123.084 118.600 -0.419 0.000 2.256 195 c HA 0.464 5.034 4.570 -0.000 0.000 0.333 195 c C 0.064 173.842 174.090 -0.521 0.000 1.183 195 c CA -0.856 54.894 56.329 -0.964 0.000 1.692 195 c CB -2.138 39.706 42.510 -1.109 0.000 2.274 195 c HN 0.874 nan 8.230 nan 0.000 0.509 196 N N 4.309 122.737 118.700 -0.453 0.000 2.469 196 N HA 0.450 5.190 4.740 -0.000 0.000 0.239 196 N C -0.869 174.488 175.510 -0.254 0.000 1.053 196 N CA -0.327 52.566 53.050 -0.261 0.000 0.937 196 N CB 1.328 39.710 38.487 -0.174 0.000 1.163 196 N HN 0.534 nan 8.380 nan 0.000 0.509 197 V N 1.346 121.130 119.914 -0.217 0.000 2.459 197 V HA 0.789 4.909 4.120 -0.000 0.000 0.295 197 V C -0.015 175.994 176.094 -0.142 0.000 1.029 197 V CA -0.808 61.375 62.300 -0.196 0.000 0.874 197 V CB 1.300 32.998 31.823 -0.208 0.000 0.985 197 V HN 0.684 nan 8.190 nan 0.000 0.438 198 A N 3.003 125.748 122.820 -0.124 0.000 2.365 198 A HA 0.707 5.027 4.320 -0.000 0.000 0.318 198 A C -0.760 176.796 177.584 -0.047 0.000 1.091 198 A CA -0.537 51.452 52.037 -0.080 0.000 0.763 198 A CB 1.097 20.051 19.000 -0.076 0.000 1.248 198 A HN 0.983 nan 8.150 nan 0.000 0.442 199 H N 3.888 122.871 119.070 -0.145 0.000 2.791 199 H HA 0.288 4.844 4.556 -0.000 0.000 0.272 199 H C -2.248 173.025 175.328 -0.093 0.000 1.188 199 H CA -1.973 53.984 56.048 -0.151 0.000 1.436 199 H CB 1.601 31.274 29.762 -0.147 0.000 1.467 199 H HN 0.370 nan 8.280 nan 0.000 0.500 200 P HA -0.160 nan 4.420 nan 0.000 0.216 200 P C 1.399 178.518 177.300 -0.301 0.000 1.153 200 P CA 1.795 64.764 63.100 -0.219 0.000 0.858 200 P CB 0.194 31.795 31.700 -0.165 0.000 0.789 201 A N -0.138 122.372 122.820 -0.517 0.000 2.024 201 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 201 A C 2.125 179.548 177.584 -0.268 0.000 1.164 201 A CA 2.206 54.007 52.037 -0.392 0.000 0.643 201 A CB -1.323 17.435 19.000 -0.403 0.000 0.806 201 A HN 0.373 nan 8.150 nan 0.000 0.451 202 S N -2.461 113.053 115.700 -0.309 0.000 2.539 202 S HA 0.272 4.742 4.470 -0.000 0.000 0.221 202 S C 0.548 175.134 174.600 -0.023 0.000 0.987 202 S CA 0.717 58.898 58.200 -0.032 0.000 0.929 202 S CB -0.261 63.054 63.200 0.191 0.000 0.832 202 S HN 0.711 nan 8.310 nan 0.000 0.492 203 S N 1.585 117.241 115.700 -0.074 0.000 3.614 203 S HA -0.128 4.342 4.470 -0.000 0.000 0.360 203 S C 0.269 174.858 174.600 -0.018 0.000 1.023 203 S CA 0.970 59.142 58.200 -0.046 0.000 1.114 203 S CB -2.465 60.715 63.200 -0.033 0.000 0.907 203 S HN 1.156 nan 8.310 nan 0.000 0.470 204 T N -1.067 113.486 114.554 -0.002 0.000 2.887 204 T HA 0.734 5.084 4.350 -0.000 0.000 0.288 204 T C -0.793 173.901 174.700 -0.010 0.000 1.021 204 T CA -0.956 61.149 62.100 0.009 0.000 1.000 204 T CB 2.403 71.296 68.868 0.041 0.000 1.034 204 T HN 0.548 nan 8.240 nan 0.000 0.467 205 K N 0.601 120.984 120.400 -0.028 0.000 2.477 205 K HA 0.776 5.095 4.320 -0.000 0.000 0.255 205 K C -1.897 174.666 176.600 -0.061 0.000 0.952 205 K CA -1.075 55.181 56.287 -0.051 0.000 0.826 205 K CB 2.406 34.874 32.500 -0.054 0.000 1.331 205 K HN 0.437 nan 8.250 nan 0.000 0.437 206 V N 1.653 121.515 119.914 -0.087 0.000 2.638 206 V HA 0.278 4.398 4.120 -0.000 0.000 0.306 206 V C -1.325 174.704 176.094 -0.108 0.000 1.052 206 V CA -0.819 61.425 62.300 -0.093 0.000 0.885 206 V CB 1.874 33.627 31.823 -0.117 0.000 0.999 206 V HN 0.851 nan 8.190 nan 0.000 0.424 207 D N 3.605 123.955 120.400 -0.084 0.000 2.479 207 D HA 0.248 4.888 4.640 -0.000 0.000 0.247 207 D C -0.230 176.031 176.300 -0.066 0.000 1.119 207 D CA -0.489 53.460 54.000 -0.085 0.000 0.922 207 D CB 1.696 42.463 40.800 -0.056 0.000 1.014 207 D HN 0.316 nan 8.370 nan 0.000 0.510 208 K N 1.846 122.189 120.400 -0.094 0.000 2.267 208 K HA 0.102 4.422 4.320 -0.000 0.000 0.282 208 K C 0.012 176.610 176.600 -0.002 0.000 1.078 208 K CA -0.602 55.656 56.287 -0.048 0.000 0.903 208 K CB 0.684 33.144 32.500 -0.066 0.000 1.111 208 K HN 0.013 nan 8.250 nan 0.000 0.475 209 K N 5.310 125.739 120.400 0.048 0.000 2.412 209 K HA 0.089 4.409 4.320 -0.000 0.000 0.281 209 K C -0.372 176.324 176.600 0.160 0.000 1.027 209 K CA -0.379 55.975 56.287 0.112 0.000 0.989 209 K CB 0.455 33.021 32.500 0.110 0.000 0.935 209 K HN 0.512 nan 8.250 nan 0.000 0.475 210 I N 6.627 127.340 120.570 0.237 0.000 2.301 210 I HA 0.076 4.246 4.170 -0.000 0.000 0.292 210 I C 0.339 176.738 176.117 0.470 0.000 1.046 210 I CA -0.550 60.916 61.300 0.275 0.000 1.282 210 I CB 0.347 38.441 38.000 0.157 0.000 1.409 210 I HN 0.367 nan 8.210 nan 0.000 0.484 211 V N 6.554 126.688 119.914 0.366 0.000 2.732 211 V HA 0.719 4.839 4.120 -0.000 0.000 0.310 211 V C -2.093 174.248 176.094 0.411 0.000 1.053 211 V CA -1.495 61.010 62.300 0.342 0.000 0.957 211 V CB 1.180 33.107 31.823 0.173 0.000 1.018 211 V HN 0.578 nan 8.190 nan 0.000 0.452 212 P HA 0.000 nan 4.420 nan 0.000 0.216 212 P CA 0.000 63.285 63.100 0.307 0.000 0.800 212 P CB 0.000 31.706 31.700 0.010 0.000 0.726