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 3bpc_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVKLVESGGG LVQSGGSLRL ScATSGFTFT DYYMSWVRQP PGKALEWLGF DATA SEQUENCE IGYTTEYSPS VKGRFTISRD NSQSILYLQM NLRAEDSATY YcARDHDGYY DATA SEQUENCE WGQGTLVTVS AAKTTPPSVY PLAPXXXXXX XSMVTLGcLV KGYFPEPVTV DATA SEQUENCE TWNSGSLSSG VHTFPAVLQS DLYTLSSSVT VPSSTWPSET VTcNVAHPAS DATA SEQUENCE STKVDKKIVP 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 -0.088 0.000 1.382 1 E CA 0.000 56.372 56.400 -0.047 0.000 0.976 1 E CB 0.000 29.684 29.700 -0.027 0.000 0.812 2 V N 4.472 124.261 119.914 -0.208 0.000 2.572 2 V HA 0.292 4.410 4.120 -0.003 0.000 0.291 2 V C -0.065 175.917 176.094 -0.188 0.000 1.039 2 V CA 0.141 62.269 62.300 -0.286 0.000 1.055 2 V CB 0.966 32.228 31.823 -0.934 0.000 0.969 2 V HN 0.492 nan 8.190 nan 0.000 0.482 3 K N 6.214 126.584 120.400 -0.050 0.000 2.397 3 K HA 0.687 5.005 4.320 -0.003 0.000 0.253 3 K C -1.189 175.439 176.600 0.046 0.000 0.932 3 K CA -0.446 55.836 56.287 -0.008 0.000 0.795 3 K CB 2.484 34.973 32.500 -0.019 0.000 1.159 3 K HN 0.482 nan 8.250 nan 0.000 0.424 4 L N 1.569 122.828 121.223 0.061 0.000 2.408 4 L HA 0.660 4.998 4.340 -0.003 0.000 0.268 4 L C -0.710 176.197 176.870 0.062 0.000 0.986 4 L CA -1.332 53.548 54.840 0.066 0.000 0.820 4 L CB 2.253 44.363 42.059 0.085 0.000 1.303 4 L HN 0.118 nan 8.230 nan 0.000 0.411 5 V N 1.527 121.464 119.914 0.038 0.000 2.577 5 V HA 0.253 4.372 4.120 -0.003 0.000 0.294 5 V C -0.605 175.523 176.094 0.057 0.000 1.052 5 V CA -0.671 61.658 62.300 0.050 0.000 0.891 5 V CB 1.875 33.712 31.823 0.024 0.000 1.017 5 V HN 0.708 nan 8.190 nan 0.000 0.436 6 E N 2.053 122.314 120.200 0.102 0.000 2.343 6 E HA 0.731 5.079 4.350 -0.003 0.000 0.269 6 E C -0.205 176.458 176.600 0.106 0.000 1.047 6 E CA -0.022 56.471 56.400 0.156 0.000 0.874 6 E CB 1.231 31.078 29.700 0.244 0.000 1.033 6 E HN 0.671 nan 8.360 nan 0.000 0.409 7 S N 0.037 115.800 115.700 0.105 0.000 2.618 7 S HA 0.739 5.207 4.470 -0.003 0.000 0.277 7 S C 0.452 175.074 174.600 0.037 0.000 1.138 7 S CA -0.399 57.832 58.200 0.053 0.000 0.844 7 S CB 1.912 65.133 63.200 0.034 0.000 1.127 7 S HN 0.782 nan 8.310 nan 0.000 0.474 8 G N 0.057 108.853 108.800 -0.007 0.000 2.211 8 G HA2 -0.070 3.888 3.960 -0.003 0.000 0.201 8 G HA3 -0.070 3.888 3.960 -0.003 0.000 0.201 8 G C 0.395 175.243 174.900 -0.086 0.000 0.997 8 G CA -0.205 44.869 45.100 -0.043 0.000 0.652 8 G HN 1.124 nan 8.290 nan 0.000 0.500 9 G N -0.220 108.533 108.800 -0.078 0.000 2.569 9 G HA2 0.743 4.701 3.960 -0.003 0.000 0.249 9 G HA3 0.743 4.701 3.960 -0.003 0.000 0.249 9 G C 0.646 175.494 174.900 -0.086 0.000 1.216 9 G CA 1.055 46.095 45.100 -0.100 0.000 0.845 9 G HN 1.681 nan 8.290 nan 0.000 0.568 10 G N -0.713 108.034 108.800 -0.087 0.000 2.455 10 G HA2 0.425 4.383 3.960 -0.003 0.000 0.223 10 G HA3 0.425 4.383 3.960 -0.003 0.000 0.223 10 G C -1.534 173.329 174.900 -0.061 0.000 1.226 10 G CA -0.349 44.702 45.100 -0.081 0.000 0.948 10 G HN 1.210 nan 8.290 nan 0.000 0.478 11 L N 0.759 121.957 121.223 -0.040 0.000 2.292 11 L HA 0.850 5.188 4.340 -0.003 0.000 0.284 11 L C -0.124 176.756 176.870 0.016 0.000 1.065 11 L CA -0.641 54.206 54.840 0.011 0.000 0.806 11 L CB 1.304 43.402 42.059 0.066 0.000 1.175 11 L HN 0.980 nan 8.230 nan 0.000 0.431 12 V N 5.261 125.191 119.914 0.028 0.000 2.971 12 V HA 0.472 4.591 4.120 -0.003 0.000 0.309 12 V C -0.618 175.500 176.094 0.039 0.000 1.130 12 V CA -0.586 61.722 62.300 0.014 0.000 0.964 12 V CB 2.375 34.180 31.823 -0.030 0.000 1.029 12 V HN 0.927 nan 8.190 nan 0.000 0.427 13 Q N 2.076 121.895 119.800 0.031 0.000 2.368 13 Q HA 0.383 4.722 4.340 -0.003 0.000 0.237 13 Q C 0.224 176.242 176.000 0.030 0.000 0.987 13 Q CA -0.118 55.707 55.803 0.037 0.000 0.896 13 Q CB 1.124 29.878 28.738 0.026 0.000 1.241 13 Q HN 0.817 nan 8.270 nan 0.000 0.485 14 S N -0.031 115.690 115.700 0.035 0.000 2.558 14 S HA 0.190 4.658 4.470 -0.003 0.000 0.293 14 S C 1.129 175.741 174.600 0.020 0.000 1.292 14 S CA 1.058 59.277 58.200 0.032 0.000 1.063 14 S CB -0.305 62.913 63.200 0.031 0.000 0.831 14 S HN 0.893 nan 8.310 nan 0.000 0.499 15 G N 3.077 111.890 108.800 0.020 0.000 2.225 15 G HA2 -0.187 3.771 3.960 -0.003 0.000 0.254 15 G HA3 -0.187 3.771 3.960 -0.003 0.000 0.254 15 G C 0.575 175.477 174.900 0.003 0.000 0.988 15 G CA 0.279 45.386 45.100 0.012 0.000 0.625 15 G HN 1.275 nan 8.290 nan 0.000 0.527 16 G N -0.451 108.348 108.800 -0.000 0.000 2.588 16 G HA2 0.621 4.579 3.960 -0.003 0.000 0.281 16 G HA3 0.621 4.579 3.960 -0.003 0.000 0.281 16 G C 0.016 174.897 174.900 -0.033 0.000 1.236 16 G CA 0.722 45.812 45.100 -0.016 0.000 0.969 16 G HN 0.902 nan 8.290 nan 0.000 0.504 17 S N -1.457 114.209 115.700 -0.055 0.000 2.600 17 S HA 0.735 5.203 4.470 -0.003 0.000 0.300 17 S C -1.162 173.364 174.600 -0.124 0.000 1.087 17 S CA -0.427 57.719 58.200 -0.090 0.000 0.965 17 S CB 1.825 64.975 63.200 -0.084 0.000 1.089 17 S HN 0.618 nan 8.310 nan 0.000 0.496 18 L N 1.483 122.593 121.223 -0.189 0.000 2.545 18 L HA 0.596 4.934 4.340 -0.003 0.000 0.258 18 L C -1.183 175.518 176.870 -0.281 0.000 0.942 18 L CA -0.289 54.420 54.840 -0.218 0.000 0.855 18 L CB 1.947 43.862 42.059 -0.240 0.000 1.374 18 L HN 0.716 nan 8.230 nan 0.000 0.411 19 R N 3.733 124.097 120.500 -0.226 0.000 2.480 19 R HA 0.748 5.087 4.340 -0.003 0.000 0.306 19 R C -1.697 174.498 176.300 -0.174 0.000 0.958 19 R CA -0.678 55.289 56.100 -0.221 0.000 0.861 19 R CB 1.186 31.389 30.300 -0.162 0.000 1.171 19 R HN 0.543 nan 8.270 nan 0.000 0.445 20 L N 2.177 123.260 121.223 -0.234 0.000 2.352 20 L HA 0.545 4.883 4.340 -0.003 0.000 0.269 20 L C 0.010 176.955 176.870 0.124 0.000 1.034 20 L CA -0.197 54.558 54.840 -0.142 0.000 0.806 20 L CB 1.773 43.589 42.059 -0.405 0.000 1.244 20 L HN 0.812 nan 8.230 nan 0.000 0.447 21 S N -0.259 115.581 115.700 0.233 0.000 2.599 21 S HA 0.719 5.188 4.470 -0.003 0.000 0.294 21 S C -0.850 173.898 174.600 0.247 0.000 1.094 21 S CA -0.827 57.515 58.200 0.237 0.000 0.931 21 S CB 1.808 65.108 63.200 0.166 0.000 1.093 21 S HN 0.736 nan 8.310 nan 0.000 0.488 22 c N 2.171 120.811 118.600 0.068 0.000 2.571 22 c HA 0.789 5.357 4.570 -0.003 0.000 0.343 22 c C 0.151 174.170 174.090 -0.120 0.000 1.082 22 c CA -0.075 56.253 56.329 -0.002 0.000 1.339 22 c CB -0.574 41.849 42.510 -0.145 0.000 1.893 22 c HN 1.228 nan 8.230 nan 0.000 0.445 23 A N 4.858 127.617 122.820 -0.102 0.000 2.328 23 A HA 0.769 5.087 4.320 -0.003 0.000 0.284 23 A C 0.486 177.986 177.584 -0.139 0.000 1.160 23 A CA 0.345 52.286 52.037 -0.161 0.000 0.818 23 A CB 0.480 19.410 19.000 -0.116 0.000 1.087 23 A HN 1.407 nan 8.150 nan 0.000 0.504 24 T N -0.424 113.991 114.554 -0.233 0.000 2.924 24 T HA 0.853 5.201 4.350 -0.003 0.000 0.291 24 T C -0.290 174.229 174.700 -0.301 0.000 1.045 24 T CA 0.059 62.053 62.100 -0.177 0.000 1.015 24 T CB 1.551 70.364 68.868 -0.091 0.000 1.103 24 T HN 1.832 nan 8.240 nan 0.000 0.496 25 S N -0.675 114.875 115.700 -0.249 0.000 2.587 25 S HA 0.718 5.186 4.470 -0.003 0.000 0.269 25 S C 0.613 175.110 174.600 -0.173 0.000 1.154 25 S CA -0.192 57.844 58.200 -0.273 0.000 0.824 25 S CB 0.916 64.016 63.200 -0.167 0.000 1.118 25 S HN 2.475 nan 8.310 nan 0.000 0.462 26 G N 0.010 108.725 108.800 -0.142 0.000 2.157 26 G HA2 -0.000 3.958 3.960 -0.003 0.000 0.239 26 G HA3 -0.000 3.958 3.960 -0.003 0.000 0.239 26 G C -0.225 174.743 174.900 0.114 0.000 0.982 26 G CA 0.483 45.576 45.100 -0.012 0.000 0.650 26 G HN 2.084 nan 8.290 nan 0.000 0.527 27 F N -1.966 117.955 119.950 -0.049 0.000 2.719 27 F HA 0.682 5.207 4.527 -0.003 0.000 0.309 27 F C -0.166 175.701 175.800 0.112 0.000 1.138 27 F CA -0.886 57.117 58.000 0.005 0.000 0.943 27 F CB 0.508 39.437 39.000 -0.119 0.000 1.304 27 F HN 0.012 nan 8.300 nan 0.000 0.445 28 T N 3.768 118.521 114.554 0.332 0.000 2.961 28 T HA 0.045 4.394 4.350 -0.003 0.000 0.270 28 T C 0.773 175.724 174.700 0.420 0.000 0.926 28 T CA 0.128 62.392 62.100 0.273 0.000 1.112 28 T CB -0.518 68.502 68.868 0.255 0.000 0.926 28 T HN 0.597 nan 8.240 nan 0.000 0.612 29 F N 3.847 123.785 119.950 -0.020 0.000 2.091 29 F HA -0.220 4.304 4.527 -0.004 0.000 0.299 29 F C 2.637 178.602 175.800 0.276 0.000 1.103 29 F CA 2.180 60.198 58.000 0.029 0.000 1.228 29 F CB -0.669 38.218 39.000 -0.188 0.000 0.984 29 F HN 0.578 nan 8.300 nan 0.000 0.477 30 T N -2.955 111.729 114.554 0.216 0.000 3.007 30 T HA -0.139 4.209 4.350 -0.003 0.000 0.270 30 T C 1.507 176.277 174.700 0.117 0.000 1.107 30 T CA 1.305 63.506 62.100 0.170 0.000 1.118 30 T CB -0.602 68.422 68.868 0.261 0.000 0.889 30 T HN 0.206 nan 8.240 nan 0.000 0.506 31 D N 0.172 120.654 120.400 0.137 0.000 2.312 31 D HA 0.086 4.724 4.640 -0.003 0.000 0.211 31 D C -0.379 175.798 176.300 -0.205 0.000 0.964 31 D CA 0.692 54.668 54.000 -0.040 0.000 0.877 31 D CB -0.085 40.670 40.800 -0.076 0.000 0.924 31 D HN 0.533 nan 8.370 nan 0.000 0.515 32 Y N -0.491 119.832 120.300 0.038 0.000 2.377 32 Y HA 0.241 4.787 4.550 -0.006 0.000 0.339 32 Y C 0.070 175.988 175.900 0.030 0.000 1.011 32 Y CA -1.211 56.909 58.100 0.034 0.000 1.093 32 Y CB 0.847 39.348 38.460 0.069 0.000 1.201 32 Y HN -0.206 nan 8.280 nan 0.000 0.455 33 Y N 2.993 123.269 120.300 -0.040 0.000 2.457 33 Y HA 0.215 4.765 4.550 -0.001 0.000 0.341 33 Y C 0.175 176.052 175.900 -0.038 0.000 1.240 33 Y CA -0.661 57.372 58.100 -0.111 0.000 1.437 33 Y CB 0.400 38.698 38.460 -0.270 0.000 1.328 33 Y HN 0.335 nan 8.280 nan 0.000 0.588 34 M N 1.427 121.094 119.600 0.111 0.000 2.457 34 M HA 0.359 4.837 4.480 -0.003 0.000 0.300 34 M C -0.597 175.766 176.300 0.105 0.000 1.141 34 M CA -0.674 54.653 55.300 0.045 0.000 0.901 34 M CB 2.155 34.742 32.600 -0.022 0.000 1.687 34 M HN 0.481 nan 8.290 nan 0.000 0.449 35 S N 0.852 116.570 115.700 0.029 0.000 2.607 35 S HA 0.727 5.196 4.470 -0.003 0.000 0.303 35 S C -1.637 172.888 174.600 -0.125 0.000 1.086 35 S CA -0.543 57.745 58.200 0.147 0.000 0.995 35 S CB 1.461 64.886 63.200 0.375 0.000 1.084 35 S HN 0.593 nan 8.310 nan 0.000 0.507 36 W N 1.059 122.381 121.300 0.037 0.000 2.573 36 W HA 0.680 5.340 4.660 -0.000 0.000 0.326 36 W C -1.014 175.523 176.519 0.030 0.000 1.049 36 W CA -0.508 56.880 57.345 0.071 0.000 1.220 36 W CB 1.351 30.877 29.460 0.111 0.000 1.373 36 W HN 0.272 nan 8.180 nan 0.000 0.507 37 V N 3.924 124.097 119.914 0.431 0.000 2.709 37 V HA 0.583 4.702 4.120 -0.003 0.000 0.308 37 V C -0.228 176.096 176.094 0.383 0.000 1.062 37 V CA -1.290 61.245 62.300 0.391 0.000 0.901 37 V CB 1.822 33.950 31.823 0.508 0.000 1.003 37 V HN 0.613 nan 8.190 nan 0.000 0.425 38 R N 3.050 123.646 120.500 0.159 0.000 2.873 38 R HA 0.851 5.190 4.340 -0.003 0.000 0.264 38 R C -0.964 175.353 176.300 0.028 0.000 1.026 38 R CA -0.922 55.097 56.100 -0.135 0.000 1.002 38 R CB 2.191 32.062 30.300 -0.714 0.000 1.174 38 R HN 0.645 nan 8.270 nan 0.000 0.488 39 Q N 1.621 121.402 119.800 -0.030 0.000 2.374 39 Q HA 0.371 4.709 4.340 -0.003 0.000 0.250 39 Q C -2.655 173.357 176.000 0.019 0.000 0.918 39 Q CA -2.143 53.701 55.803 0.068 0.000 0.778 39 Q CB 2.503 31.366 28.738 0.210 0.000 1.328 39 Q HN 0.459 nan 8.270 nan 0.000 0.445 40 P HA 0.130 nan 4.420 nan 0.000 0.269 40 P C -2.556 174.776 177.300 0.053 0.000 1.209 40 P CA -0.993 62.132 63.100 0.042 0.000 0.776 40 P CB -0.062 31.668 31.700 0.051 0.000 0.876 41 P HA -0.025 nan 4.420 nan 0.000 0.258 41 P C 1.040 178.376 177.300 0.059 0.000 1.172 41 P CA 1.698 64.834 63.100 0.059 0.000 0.762 41 P CB -0.320 31.420 31.700 0.067 0.000 0.764 42 G N 1.930 110.763 108.800 0.055 0.000 2.162 42 G HA2 -0.256 3.703 3.960 -0.003 0.000 0.260 42 G HA3 -0.256 3.703 3.960 -0.003 0.000 0.260 42 G C 0.287 175.214 174.900 0.044 0.000 0.976 42 G CA 0.095 45.224 45.100 0.048 0.000 0.655 42 G HN 0.526 nan 8.290 nan 0.000 0.533 43 K N -0.321 120.108 120.400 0.049 0.000 2.307 43 K HA 0.813 5.131 4.320 -0.003 0.000 0.239 43 K C 0.515 177.145 176.600 0.049 0.000 1.083 43 K CA -0.251 56.064 56.287 0.047 0.000 0.913 43 K CB 1.473 34.002 32.500 0.049 0.000 1.322 43 K HN 0.450 nan 8.250 nan 0.000 0.514 44 A N 0.856 123.707 122.820 0.051 0.000 2.304 44 A HA 0.393 4.712 4.320 -0.003 0.000 0.271 44 A C -0.007 177.624 177.584 0.079 0.000 1.091 44 A CA -0.514 51.556 52.037 0.055 0.000 0.812 44 A CB -0.029 19.003 19.000 0.053 0.000 1.056 44 A HN 0.558 nan 8.150 nan 0.000 0.489 45 L N 0.925 122.203 121.223 0.091 0.000 2.453 45 L HA 0.214 4.552 4.340 -0.003 0.000 0.272 45 L C 0.704 177.676 176.870 0.171 0.000 1.182 45 L CA 0.386 55.316 54.840 0.150 0.000 0.858 45 L CB 0.335 42.490 42.059 0.161 0.000 1.120 45 L HN 0.828 nan 8.230 nan 0.000 0.474 46 E N 3.110 123.428 120.200 0.196 0.000 2.216 46 E HA 0.115 4.463 4.350 -0.003 0.000 0.260 46 E C -1.368 175.401 176.600 0.282 0.000 0.880 46 E CA -0.830 55.693 56.400 0.206 0.000 0.765 46 E CB 1.063 30.841 29.700 0.131 0.000 1.174 46 E HN 0.473 nan 8.360 nan 0.000 0.417 47 W N 6.234 127.621 121.300 0.146 0.000 2.210 47 W HA 0.126 4.785 4.660 -0.003 0.000 0.330 47 W C -0.308 176.305 176.519 0.157 0.000 1.334 47 W CA 0.135 57.575 57.345 0.158 0.000 1.227 47 W CB 0.583 30.113 29.460 0.117 0.000 1.178 47 W HN 0.682 nan 8.180 nan 0.000 0.560 48 L N 4.859 125.710 121.223 -0.619 0.000 2.547 48 L HA 0.515 4.853 4.340 -0.003 0.000 0.218 48 L C 1.159 177.492 176.870 -0.896 0.000 1.048 48 L CA 0.524 55.105 54.840 -0.432 0.000 0.859 48 L CB -0.262 41.818 42.059 0.035 0.000 1.128 48 L HN 0.637 nan 8.230 nan 0.000 0.483 49 G N -0.069 107.807 108.800 -1.541 0.000 2.325 49 G HA2 0.364 4.322 3.960 -0.003 0.000 0.297 49 G HA3 0.364 4.322 3.960 -0.003 0.000 0.297 49 G C -2.020 172.640 174.900 -0.401 0.000 1.448 49 G CA -0.484 43.885 45.100 -1.219 0.000 0.838 49 G HN -0.104 nan 8.290 nan 0.000 0.579 50 F N -0.740 119.194 119.950 -0.027 0.000 2.629 50 F HA 0.916 5.442 4.527 -0.002 0.000 0.316 50 F C -0.958 174.837 175.800 -0.008 0.000 1.081 50 F CA -2.649 55.442 58.000 0.152 0.000 0.954 50 F CB 1.361 40.621 39.000 0.433 0.000 1.337 50 F HN 0.667 nan 8.300 nan 0.000 0.474 51 I N 0.737 121.524 120.570 0.362 0.000 2.846 51 I HA 0.573 4.741 4.170 -0.003 0.000 0.307 51 I C 1.290 177.358 176.117 -0.083 0.000 1.053 51 I CA -0.605 60.800 61.300 0.174 0.000 1.050 51 I CB 2.116 40.211 38.000 0.157 0.000 1.239 51 I HN 1.067 nan 8.210 nan 0.000 0.439 52 G N 4.697 113.318 108.800 -0.297 0.000 2.465 52 G HA2 -0.346 3.612 3.960 -0.003 0.000 0.349 52 G HA3 -0.346 3.612 3.960 -0.003 0.000 0.349 52 G C 0.399 175.232 174.900 -0.112 0.000 0.887 52 G CA 1.333 46.307 45.100 -0.209 0.000 0.707 52 G HN 0.840 nan 8.290 nan 0.000 0.524 53 Y N -1.200 119.056 120.300 -0.074 0.000 3.396 53 Y HA -0.268 4.280 4.550 -0.004 0.000 0.214 53 Y C 1.705 177.585 175.900 -0.033 0.000 1.203 53 Y CA 0.806 58.864 58.100 -0.070 0.000 1.401 53 Y CB -2.867 35.584 38.460 -0.015 0.000 1.409 53 Y HN 0.699 nan 8.280 nan 0.000 0.594 54 T N -2.209 112.375 114.554 0.050 0.000 2.828 54 T HA 0.607 4.955 4.350 -0.003 0.000 0.290 54 T C 0.613 175.370 174.700 0.094 0.000 1.019 54 T CA -0.177 61.968 62.100 0.075 0.000 1.031 54 T CB 2.208 71.110 68.868 0.056 0.000 1.001 54 T HN 0.459 nan 8.240 nan 0.000 0.531 55 T N -0.675 113.936 114.554 0.096 0.000 2.912 55 T HA 0.730 5.079 4.350 -0.003 0.000 0.288 55 T C -1.054 173.578 174.700 -0.113 0.000 1.030 55 T CA -0.989 61.113 62.100 0.004 0.000 1.020 55 T CB 1.878 70.732 68.868 -0.024 0.000 1.056 55 T HN 0.689 nan 8.240 nan 0.000 0.480 56 E N 0.627 120.579 120.200 -0.414 0.000 2.408 56 E HA 0.466 4.814 4.350 -0.003 0.000 0.275 56 E C -1.652 174.484 176.600 -0.773 0.000 0.935 56 E CA -0.601 55.534 56.400 -0.443 0.000 0.775 56 E CB 2.440 31.888 29.700 -0.420 0.000 1.277 56 E HN 0.779 nan 8.360 nan 0.000 0.455 57 Y N -0.398 119.853 120.300 -0.082 0.000 2.524 57 Y HA 0.220 4.769 4.550 -0.002 0.000 0.347 57 Y C 0.560 176.431 175.900 -0.049 0.000 1.005 57 Y CA -0.991 57.014 58.100 -0.159 0.000 1.025 57 Y CB 1.837 40.239 38.460 -0.097 0.000 1.275 57 Y HN 0.420 nan 8.280 nan 0.000 0.460 58 S N 1.404 117.121 115.700 0.028 0.000 2.563 58 S HA 0.074 4.542 4.470 -0.003 0.000 0.284 58 S C -2.140 172.511 174.600 0.084 0.000 1.331 58 S CA -0.813 57.483 58.200 0.160 0.000 1.047 58 S CB 0.988 64.273 63.200 0.142 0.000 0.859 58 S HN 0.499 nan 8.310 nan 0.000 0.514 59 P HA -0.090 nan 4.420 nan 0.000 0.221 59 P C 1.605 178.889 177.300 -0.026 0.000 1.145 59 P CA 1.307 64.423 63.100 0.026 0.000 0.795 59 P CB -0.195 31.525 31.700 0.034 0.000 0.775 60 S N -1.213 114.468 115.700 -0.032 0.000 2.447 60 S HA -0.088 4.380 4.470 -0.003 0.000 0.233 60 S C 1.593 176.069 174.600 -0.207 0.000 1.006 60 S CA 1.384 59.533 58.200 -0.086 0.000 0.957 60 S CB -1.286 61.880 63.200 -0.056 0.000 0.773 60 S HN 0.199 nan 8.310 nan 0.000 0.507 61 V N -3.337 116.425 119.914 -0.253 0.000 3.451 61 V HA 0.449 4.568 4.120 -0.003 0.000 0.288 61 V C 0.338 176.217 176.094 -0.359 0.000 1.502 61 V CA -0.600 61.405 62.300 -0.492 0.000 1.026 61 V CB -0.571 30.736 31.823 -0.860 0.000 0.840 61 V HN 0.237 nan 8.190 nan 0.000 0.437 62 K N 1.484 121.766 120.400 -0.196 0.000 2.447 62 K HA 0.402 4.720 4.320 -0.003 0.000 0.281 62 K C 1.324 177.795 176.600 -0.214 0.000 1.031 62 K CA 1.336 57.500 56.287 -0.205 0.000 1.019 62 K CB 0.305 32.788 32.500 -0.027 0.000 0.918 62 K HN 0.821 nan 8.250 nan 0.000 0.476 63 G N 3.522 112.155 108.800 -0.277 0.000 2.234 63 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.235 63 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.235 63 G C 0.918 175.730 174.900 -0.148 0.000 0.997 63 G CA 0.429 45.424 45.100 -0.175 0.000 0.623 63 G HN 0.684 nan 8.290 nan 0.000 0.514 64 R N -1.367 119.033 120.500 -0.166 0.000 2.310 64 R HA 0.477 4.816 4.340 -0.003 0.000 0.199 64 R C 0.080 176.486 176.300 0.178 0.000 0.891 64 R CA 0.064 56.139 56.100 -0.042 0.000 1.060 64 R CB 0.270 30.509 30.300 -0.101 0.000 1.188 64 R HN 0.164 nan 8.270 nan 0.000 0.607 65 F N 0.356 120.153 119.950 -0.254 0.000 2.458 65 F HA 0.474 4.999 4.527 -0.003 0.000 0.330 65 F C -0.090 175.494 175.800 -0.361 0.000 1.082 65 F CA -0.985 56.872 58.000 -0.237 0.000 0.995 65 F CB 2.059 40.971 39.000 -0.146 0.000 1.170 65 F HN -0.250 nan 8.300 nan 0.000 0.478 66 T N 3.712 118.277 114.554 0.018 0.000 2.881 66 T HA 0.622 4.970 4.350 -0.003 0.000 0.290 66 T C -0.392 174.453 174.700 0.242 0.000 1.000 66 T CA -0.425 61.738 62.100 0.105 0.000 0.978 66 T CB 1.600 70.488 68.868 0.034 0.000 0.997 66 T HN 0.243 nan 8.240 nan 0.000 0.443 67 I N 3.078 123.916 120.570 0.448 0.000 2.412 67 I HA 0.577 4.746 4.170 -0.003 0.000 0.296 67 I C 0.468 176.771 176.117 0.309 0.000 0.987 67 I CA -0.361 61.160 61.300 0.369 0.000 1.180 67 I CB 1.604 39.842 38.000 0.398 0.000 1.340 67 I HN 0.743 nan 8.210 nan 0.000 0.455 68 S N 6.170 122.067 115.700 0.328 0.000 2.661 68 S HA 0.827 5.295 4.470 -0.003 0.000 0.285 68 S C -0.848 173.961 174.600 0.348 0.000 1.138 68 S CA -1.052 57.318 58.200 0.285 0.000 0.855 68 S CB 2.437 65.770 63.200 0.221 0.000 1.136 68 S HN 0.743 nan 8.310 nan 0.000 0.484 69 R N 0.045 120.703 120.500 0.262 0.000 2.651 69 R HA 0.565 4.903 4.340 -0.003 0.000 0.278 69 R C -2.078 174.349 176.300 0.212 0.000 1.010 69 R CA -0.663 55.596 56.100 0.265 0.000 0.896 69 R CB 1.401 31.837 30.300 0.226 0.000 1.211 69 R HN 0.579 nan 8.270 nan 0.000 0.456 70 D N 1.849 122.366 120.400 0.195 0.000 2.428 70 D HA 0.159 4.797 4.640 -0.003 0.000 0.221 70 D C -0.237 176.090 176.300 0.046 0.000 1.123 70 D CA -0.358 53.705 54.000 0.104 0.000 0.869 70 D CB 0.743 41.609 40.800 0.111 0.000 1.032 70 D HN 0.671 nan 8.370 nan 0.000 0.506 71 N N 0.938 119.677 118.700 0.065 0.000 2.512 71 N HA -0.078 4.660 4.740 -0.003 0.000 0.183 71 N C 1.369 176.909 175.510 0.049 0.000 1.073 71 N CA 0.317 53.439 53.050 0.120 0.000 0.911 71 N CB 0.391 38.890 38.487 0.020 0.000 0.964 71 N HN 0.172 nan 8.380 nan 0.000 0.447 72 S N 0.422 116.119 115.700 -0.005 0.000 2.395 72 S HA 0.003 4.471 4.470 -0.003 0.000 0.225 72 S C 1.478 176.030 174.600 -0.081 0.000 1.027 72 S CA 0.803 58.989 58.200 -0.024 0.000 0.965 72 S CB 0.146 63.337 63.200 -0.013 0.000 0.812 72 S HN 0.367 nan 8.310 nan 0.000 0.482 73 Q N 0.299 120.018 119.800 -0.135 0.000 2.217 73 Q HA 0.289 4.627 4.340 -0.003 0.000 0.217 73 Q C -0.449 175.318 176.000 -0.387 0.000 0.844 73 Q CA -0.104 55.581 55.803 -0.197 0.000 0.957 73 Q CB 0.688 29.345 28.738 -0.135 0.000 1.127 73 Q HN 0.332 nan 8.270 nan 0.000 0.503 74 S N 0.859 116.192 115.700 -0.612 0.000 3.711 74 S HA -0.168 4.301 4.470 -0.003 0.000 0.374 74 S C -0.161 173.641 174.600 -1.331 0.000 0.969 74 S CA 0.521 57.812 58.200 -1.516 0.000 1.198 74 S CB -1.770 60.747 63.200 -1.138 0.000 0.903 74 S HN 0.368 nan 8.310 nan 0.000 0.493 75 I N 0.853 120.919 120.570 -0.840 0.000 2.433 75 I HA 0.595 4.763 4.170 -0.003 0.000 0.292 75 I C -0.053 175.812 176.117 -0.421 0.000 1.001 75 I CA -0.906 60.048 61.300 -0.575 0.000 1.119 75 I CB 1.578 39.273 38.000 -0.508 0.000 1.289 75 I HN 0.232 nan 8.210 nan 0.000 0.438 76 L N 7.168 128.238 121.223 -0.256 0.000 2.322 76 L HA 0.557 4.895 4.340 -0.003 0.000 0.279 76 L C -1.512 175.331 176.870 -0.045 0.000 1.036 76 L CA 0.021 54.863 54.840 0.003 0.000 0.807 76 L CB 0.879 43.012 42.059 0.124 0.000 1.226 76 L HN 0.317 nan 8.230 nan 0.000 0.433 77 Y N 4.502 125.080 120.300 0.463 0.000 2.462 77 Y HA 0.653 5.202 4.550 -0.002 0.000 0.346 77 Y C -0.916 175.133 175.900 0.248 0.000 0.976 77 Y CA -0.843 57.454 58.100 0.329 0.000 1.044 77 Y CB 2.001 40.545 38.460 0.139 0.000 1.230 77 Y HN 0.501 nan 8.280 nan 0.000 0.455 78 L N 3.261 124.441 121.223 -0.071 0.000 2.372 78 L HA 0.551 4.889 4.340 -0.003 0.000 0.274 78 L C -1.013 175.600 176.870 -0.427 0.000 0.988 78 L CA -0.733 53.787 54.840 -0.533 0.000 0.833 78 L CB 1.578 42.696 42.059 -1.567 0.000 1.236 78 L HN 0.659 nan 8.230 nan 0.000 0.410 79 Q N 5.020 124.650 119.800 -0.283 0.000 2.303 79 Q HA 0.594 4.932 4.340 -0.003 0.000 0.257 79 Q C -1.415 174.338 176.000 -0.411 0.000 0.941 79 Q CA 0.234 55.868 55.803 -0.281 0.000 0.931 79 Q CB 1.122 29.772 28.738 -0.147 0.000 1.215 79 Q HN 0.702 nan 8.270 nan 0.000 0.437 80 M N 4.044 123.332 119.600 -0.520 0.000 2.167 80 M HA 0.451 4.930 4.480 -0.003 0.000 0.333 80 M C -0.827 175.344 176.300 -0.216 0.000 1.030 80 M CA -0.568 54.345 55.300 -0.646 0.000 0.963 80 M CB 1.525 33.509 32.600 -1.027 0.000 1.589 80 M HN 0.469 nan 8.290 nan 0.000 0.431 81 N N 4.843 123.551 118.700 0.014 0.000 2.800 81 N HA 0.514 5.253 4.740 -0.003 0.000 0.240 81 N C -1.645 173.912 175.510 0.078 0.000 1.096 81 N CA -0.299 52.763 53.050 0.020 0.000 0.877 81 N CB 1.537 40.028 38.487 0.007 0.000 1.138 81 N HN 0.395 nan 8.380 nan 0.000 0.509 82 L N 1.267 122.525 121.223 0.059 0.000 2.466 82 L HA 0.542 4.880 4.340 -0.003 0.000 0.258 82 L C -0.347 176.566 176.870 0.071 0.000 0.973 82 L CA -0.433 54.459 54.840 0.087 0.000 0.826 82 L CB 2.235 44.321 42.059 0.046 0.000 1.372 82 L HN 0.275 nan 8.230 nan 0.000 0.409 83 R N 0.538 121.091 120.500 0.089 0.000 2.888 83 R HA 0.676 5.014 4.340 -0.003 0.000 0.264 83 R C 0.680 177.031 176.300 0.086 0.000 1.045 83 R CA -0.124 56.019 56.100 0.071 0.000 0.962 83 R CB 1.278 31.610 30.300 0.055 0.000 1.210 83 R HN 0.683 nan 8.270 nan 0.000 0.479 84 A N 0.959 123.824 122.820 0.075 0.000 1.927 84 A HA -0.239 4.079 4.320 -0.003 0.000 0.220 84 A C 1.562 179.203 177.584 0.096 0.000 1.185 84 A CA 2.237 54.325 52.037 0.084 0.000 0.639 84 A CB -0.458 18.584 19.000 0.069 0.000 0.820 84 A HN 0.742 nan 8.150 nan 0.000 0.451 85 E N 0.170 120.422 120.200 0.086 0.000 2.478 85 E HA -0.154 4.194 4.350 -0.003 0.000 0.198 85 E C 0.266 176.940 176.600 0.123 0.000 1.046 85 E CA 1.070 57.522 56.400 0.087 0.000 0.870 85 E CB -0.432 29.303 29.700 0.060 0.000 0.818 85 E HN 0.599 nan 8.360 nan 0.000 0.527 86 D N 0.648 121.147 120.400 0.165 0.000 2.347 86 D HA 0.007 4.645 4.640 -0.003 0.000 0.213 86 D C -0.015 176.461 176.300 0.292 0.000 0.985 86 D CA 0.182 54.346 54.000 0.274 0.000 0.879 86 D CB 0.182 41.168 40.800 0.310 0.000 0.919 86 D HN -0.013 nan 8.370 nan 0.000 0.526 87 S N 0.793 116.609 115.700 0.194 0.000 2.515 87 S HA 0.404 4.872 4.470 -0.003 0.000 0.285 87 S C 0.315 175.015 174.600 0.167 0.000 1.265 87 S CA -0.216 58.091 58.200 0.178 0.000 1.079 87 S CB 0.809 64.092 63.200 0.138 0.000 0.877 87 S HN 0.358 nan 8.310 nan 0.000 0.493 88 A N 3.263 126.205 122.820 0.204 0.000 2.549 88 A HA 0.577 4.895 4.320 -0.003 0.000 0.291 88 A C -0.498 177.146 177.584 0.100 0.000 1.034 88 A CA -0.981 51.105 52.037 0.083 0.000 0.655 88 A CB 0.455 19.387 19.000 -0.113 0.000 1.299 88 A HN 0.479 nan 8.150 nan 0.000 0.427 89 T N 1.807 116.337 114.554 -0.040 0.000 2.794 89 T HA 0.515 4.863 4.350 -0.003 0.000 0.296 89 T C -1.047 173.496 174.700 -0.261 0.000 0.949 89 T CA 0.785 62.817 62.100 -0.113 0.000 1.101 89 T CB -0.328 68.402 68.868 -0.229 0.000 0.905 89 T HN 0.317 nan 8.240 nan 0.000 0.516 90 Y N 2.649 122.860 120.300 -0.147 0.000 2.326 90 Y HA 0.438 4.986 4.550 -0.003 0.000 0.337 90 Y C -0.243 175.678 175.900 0.035 0.000 1.023 90 Y CA -1.062 57.064 58.100 0.042 0.000 1.143 90 Y CB 0.600 39.111 38.460 0.084 0.000 1.183 90 Y HN 0.559 nan 8.280 nan 0.000 0.485 91 Y N 1.806 122.400 120.300 0.491 0.000 2.377 91 Y HA 0.505 5.053 4.550 -0.002 0.000 0.339 91 Y C 0.195 176.228 175.900 0.222 0.000 1.011 91 Y CA -1.506 56.835 58.100 0.402 0.000 1.093 91 Y CB 1.194 39.955 38.460 0.502 0.000 1.201 91 Y HN 0.696 nan 8.280 nan 0.000 0.455 92 c N 0.905 119.503 118.600 -0.002 0.000 2.370 92 c HA 0.990 5.558 4.570 -0.003 0.000 0.354 92 c C 0.093 174.011 174.090 -0.286 0.000 1.218 92 c CA -0.778 55.215 56.329 -0.560 0.000 2.154 92 c CB -0.057 41.887 42.510 -0.943 0.000 2.391 92 c HN 0.988 nan 8.230 nan 0.000 0.540 93 A N 3.067 125.622 122.820 -0.441 0.000 2.449 93 A HA 0.759 5.077 4.320 -0.003 0.000 0.302 93 A C -0.353 177.009 177.584 -0.370 0.000 1.048 93 A CA -0.672 51.021 52.037 -0.573 0.000 0.708 93 A CB 0.902 19.150 19.000 -1.254 0.000 1.274 93 A HN 1.010 nan 8.150 nan 0.000 0.410 94 R N 1.334 121.642 120.500 -0.321 0.000 2.442 94 R HA 0.244 4.582 4.340 -0.003 0.000 0.291 94 R C -0.714 175.466 176.300 -0.199 0.000 1.069 94 R CA 0.117 56.048 56.100 -0.281 0.000 1.022 94 R CB 0.453 30.439 30.300 -0.524 0.000 0.976 94 R HN 0.889 nan 8.270 nan 0.000 0.443 95 D N 0.639 121.018 120.400 -0.035 0.000 2.697 95 D HA 0.071 4.709 4.640 -0.003 0.000 0.214 95 D C -0.734 175.617 176.300 0.085 0.000 1.252 95 D CA -0.453 53.555 54.000 0.013 0.000 1.090 95 D CB 0.507 41.356 40.800 0.082 0.000 1.203 95 D HN 0.578 nan 8.370 nan 0.000 0.626 96 H N 0.298 119.217 119.070 -0.252 0.000 2.897 96 H HA 0.023 4.577 4.556 -0.003 0.000 0.347 96 H C -0.052 175.024 175.328 -0.419 0.000 1.068 96 H CA 0.343 56.081 56.048 -0.517 0.000 1.426 96 H CB 0.833 29.851 29.762 -1.239 0.000 1.410 96 H HN 0.318 nan 8.280 nan 0.000 0.597 97 D N 2.427 122.396 120.400 -0.718 0.000 2.431 97 D HA 0.118 4.756 4.640 -0.003 0.000 0.213 97 D C 1.360 177.162 176.300 -0.830 0.000 1.130 97 D CA 0.411 53.957 54.000 -0.757 0.000 0.834 97 D CB 0.481 40.834 40.800 -0.743 0.000 0.985 97 D HN 0.874 nan 8.370 nan 0.000 0.504 98 G N -0.240 107.631 108.800 -1.547 0.000 2.194 98 G HA2 -0.357 3.601 3.960 -0.003 0.000 0.236 98 G HA3 -0.357 3.601 3.960 -0.003 0.000 0.236 98 G C 0.511 174.724 174.900 -1.145 0.000 0.987 98 G CA 0.457 44.787 45.100 -1.284 0.000 0.635 98 G HN 0.423 nan 8.290 nan 0.000 0.520 99 Y N -2.050 117.975 120.300 -0.458 0.000 2.769 99 Y HA 0.520 5.072 4.550 0.003 0.000 0.266 99 Y C 0.844 176.701 175.900 -0.072 0.000 1.091 99 Y CA 0.282 58.275 58.100 -0.178 0.000 1.272 99 Y CB 0.772 39.134 38.460 -0.163 0.000 1.469 99 Y HN 0.353 nan 8.280 nan 0.000 0.475 100 Y N -2.659 117.582 120.300 -0.098 0.000 2.683 100 Y HA -0.054 4.492 4.550 -0.006 0.000 0.349 100 Y C -1.676 174.204 175.900 -0.033 0.000 1.592 100 Y CA -1.484 56.609 58.100 -0.012 0.000 1.689 100 Y CB -1.233 37.140 38.460 -0.145 0.000 1.914 100 Y HN 0.109 nan 8.280 nan 0.000 0.477 101 W N 1.215 122.571 121.300 0.093 0.000 3.022 101 W HA 0.677 5.334 4.660 -0.006 0.000 0.335 101 W C 0.444 177.023 176.519 0.101 0.000 1.133 101 W CA -0.526 56.846 57.345 0.045 0.000 1.219 101 W CB 1.892 31.317 29.460 -0.058 0.000 1.409 101 W HN 0.800 nan 8.180 nan 0.000 0.507 102 G N 1.303 110.319 108.800 0.360 0.000 2.621 102 G HA2 0.215 4.173 3.960 -0.003 0.000 0.271 102 G HA3 0.215 4.173 3.960 -0.003 0.000 0.271 102 G C 0.733 175.873 174.900 0.400 0.000 1.236 102 G CA -0.242 45.037 45.100 0.299 0.000 0.958 102 G HN 0.510 nan 8.290 nan 0.000 0.512 103 Q N -0.318 119.651 119.800 0.281 0.000 2.378 103 Q HA 0.216 4.555 4.340 -0.003 0.000 0.205 103 Q C 0.875 177.035 176.000 0.268 0.000 0.954 103 Q CA 1.176 57.134 55.803 0.258 0.000 0.901 103 Q CB -0.491 28.333 28.738 0.144 0.000 0.981 103 Q HN 1.900 nan 8.270 nan 0.000 0.483 104 G N 0.066 108.978 108.800 0.188 0.000 2.692 104 G HA2 -0.131 3.827 3.960 -0.003 0.000 0.686 104 G HA3 -0.131 3.827 3.960 -0.003 0.000 0.686 104 G C -1.135 173.737 174.900 -0.047 0.000 1.243 104 G CA -0.154 44.853 45.100 -0.156 0.000 0.782 104 G HN 0.365 nan 8.290 nan 0.000 0.625 105 T N 0.542 115.077 114.554 -0.033 0.000 2.881 105 T HA 0.571 4.919 4.350 -0.003 0.000 0.290 105 T C -0.495 174.223 174.700 0.030 0.000 1.000 105 T CA -0.457 61.654 62.100 0.017 0.000 0.978 105 T CB 1.174 70.076 68.868 0.056 0.000 0.997 105 T HN 1.442 nan 8.240 nan 0.000 0.443 106 L N 6.767 127.991 121.223 0.001 0.000 2.265 106 L HA 0.672 5.010 4.340 -0.003 0.000 0.288 106 L C -0.807 176.071 176.870 0.014 0.000 1.058 106 L CA -0.131 54.721 54.840 0.019 0.000 0.809 106 L CB 0.912 42.956 42.059 -0.024 0.000 1.179 106 L HN 0.457 nan 8.230 nan 0.000 0.429 107 V N 4.503 124.463 119.914 0.078 0.000 2.394 107 V HA 0.501 4.619 4.120 -0.003 0.000 0.282 107 V C 0.126 176.253 176.094 0.056 0.000 1.031 107 V CA -0.422 61.888 62.300 0.016 0.000 0.881 107 V CB 1.590 33.366 31.823 -0.077 0.000 0.982 107 V HN 0.846 nan 8.190 nan 0.000 0.451 108 T N 4.514 119.078 114.554 0.016 0.000 2.792 108 T HA 0.521 4.869 4.350 -0.003 0.000 0.280 108 T C -0.395 174.351 174.700 0.076 0.000 0.990 108 T CA -0.378 61.750 62.100 0.048 0.000 0.960 108 T CB 1.576 70.429 68.868 -0.024 0.000 0.939 108 T HN 0.328 nan 8.240 nan 0.000 0.439 109 V N 3.244 123.225 119.914 0.111 0.000 2.328 109 V HA 0.767 4.885 4.120 -0.003 0.000 0.278 109 V C 0.065 176.242 176.094 0.139 0.000 1.021 109 V CA -0.396 61.967 62.300 0.105 0.000 0.838 109 V CB 0.962 32.840 31.823 0.091 0.000 0.999 109 V HN 0.936 nan 8.190 nan 0.000 0.447 110 S N 3.291 119.080 115.700 0.148 0.000 2.552 110 S HA 0.668 5.136 4.470 -0.003 0.000 0.272 110 S C 0.462 175.128 174.600 0.110 0.000 1.150 110 S CA 0.289 58.588 58.200 0.165 0.000 0.849 110 S CB 1.992 65.400 63.200 0.347 0.000 1.113 110 S HN 0.915 nan 8.310 nan 0.000 0.458 111 A N 1.949 124.799 122.820 0.049 0.000 2.218 111 A HA 0.689 5.007 4.320 -0.003 0.000 0.209 111 A C 1.143 178.721 177.584 -0.010 0.000 1.168 111 A CA 0.722 52.770 52.037 0.019 0.000 0.804 111 A CB -0.763 18.235 19.000 -0.003 0.000 0.834 111 A HN 1.425 nan 8.150 nan 0.000 0.482 112 A N 0.689 123.466 122.820 -0.071 0.000 2.483 112 A HA 0.350 4.669 4.320 -0.003 0.000 0.238 112 A C 0.432 178.007 177.584 -0.015 0.000 1.070 112 A CA -0.022 51.888 52.037 -0.212 0.000 0.770 112 A CB 0.052 18.579 19.000 -0.788 0.000 1.008 112 A HN 0.485 nan 8.150 nan 0.000 0.497 113 K N 0.678 121.069 120.400 -0.015 0.000 2.219 113 K HA 0.217 4.536 4.320 -0.003 0.000 0.258 113 K C 0.041 176.774 176.600 0.223 0.000 1.008 113 K CA 0.107 56.445 56.287 0.085 0.000 0.928 113 K CB 0.392 32.920 32.500 0.048 0.000 0.983 113 K HN 0.712 nan 8.250 nan 0.000 0.484 114 T N 2.183 116.873 114.554 0.227 0.000 2.834 114 T HA 0.074 4.422 4.350 -0.003 0.000 0.298 114 T C -0.217 174.633 174.700 0.249 0.000 0.966 114 T CA 0.167 62.439 62.100 0.286 0.000 1.141 114 T CB 0.393 69.376 68.868 0.190 0.000 0.905 114 T HN 0.394 nan 8.240 nan 0.000 0.535 115 T N 6.902 121.646 114.554 0.317 0.000 2.840 115 T HA 0.459 4.808 4.350 -0.003 0.000 0.287 115 T C -2.498 172.321 174.700 0.199 0.000 0.991 115 T CA -1.337 60.893 62.100 0.216 0.000 0.964 115 T CB 1.727 70.700 68.868 0.175 0.000 0.954 115 T HN 0.321 nan 8.240 nan 0.000 0.438 116 P HA 0.353 nan 4.420 nan 0.000 0.276 116 P C -2.726 174.559 177.300 -0.025 0.000 1.244 116 P CA -1.913 61.232 63.100 0.075 0.000 0.801 116 P CB -0.198 31.561 31.700 0.098 0.000 1.006 117 P HA 0.134 nan 4.420 nan 0.000 0.277 117 P C -0.472 176.756 177.300 -0.121 0.000 1.240 117 P CA -0.065 62.981 63.100 -0.091 0.000 0.798 117 P CB 0.505 32.063 31.700 -0.237 0.000 0.979 118 S N 0.390 115.991 115.700 -0.164 0.000 2.508 118 S HA 0.376 4.844 4.470 -0.003 0.000 0.284 118 S C -0.101 174.142 174.600 -0.596 0.000 1.192 118 S CA -0.564 57.406 58.200 -0.382 0.000 1.070 118 S CB 0.606 63.573 63.200 -0.389 0.000 1.004 118 S HN 0.190 nan 8.310 nan 0.000 0.493 119 V N 4.678 124.231 119.914 -0.600 0.000 2.378 119 V HA 0.436 4.554 4.120 -0.003 0.000 0.288 119 V C -1.378 174.465 176.094 -0.417 0.000 1.016 119 V CA -0.655 61.380 62.300 -0.442 0.000 0.840 119 V CB 0.457 32.141 31.823 -0.232 0.000 0.994 119 V HN 0.764 nan 8.190 nan 0.000 0.431 120 Y N 5.933 126.246 120.300 0.021 0.000 2.429 120 Y HA 0.612 5.161 4.550 -0.003 0.000 0.342 120 Y C -2.228 173.700 175.900 0.047 0.000 1.004 120 Y CA -3.355 54.765 58.100 0.034 0.000 1.075 120 Y CB 1.833 40.316 38.460 0.039 0.000 1.214 120 Y HN 0.402 nan 8.280 nan 0.000 0.455 121 P HA 0.276 nan 4.420 nan 0.000 0.278 121 P C -1.017 176.376 177.300 0.154 0.000 1.238 121 P CA -0.235 62.968 63.100 0.173 0.000 0.794 121 P CB 1.413 33.208 31.700 0.158 0.000 0.955 122 L N 2.265 123.570 121.223 0.136 0.000 2.301 122 L HA 0.648 4.986 4.340 -0.003 0.000 0.278 122 L C 0.341 177.226 176.870 0.024 0.000 1.022 122 L CA -0.558 54.333 54.840 0.084 0.000 0.854 122 L CB 1.160 43.270 42.059 0.086 0.000 1.226 122 L HN 0.387 nan 8.230 nan 0.000 0.429 123 A N 3.833 126.676 122.820 0.040 0.000 2.374 123 A HA 0.958 5.276 4.320 -0.003 0.000 0.317 123 A C -2.251 175.363 177.584 0.050 0.000 1.094 123 A CA -1.170 50.883 52.037 0.028 0.000 0.765 123 A CB 0.689 19.783 19.000 0.157 0.000 1.268 123 A HN 0.515 nan 8.150 nan 0.000 0.438 133 M N 2.240 121.851 119.600 0.017 0.000 2.644 133 M HA 0.754 5.232 4.480 -0.003 0.000 0.316 133 M C -0.959 175.345 176.300 0.007 0.000 1.200 133 M CA -0.859 54.444 55.300 0.006 0.000 0.944 133 M CB 1.836 34.431 32.600 -0.008 0.000 1.691 133 M HN 0.186 nan 8.290 nan 0.000 0.471 134 V N 1.628 121.532 119.914 -0.015 0.000 2.709 134 V HA 0.729 4.847 4.120 -0.003 0.000 0.308 134 V C -1.179 174.828 176.094 -0.145 0.000 1.062 134 V CA -0.222 62.052 62.300 -0.043 0.000 0.901 134 V CB 2.417 34.260 31.823 0.033 0.000 1.003 134 V HN 0.863 nan 8.190 nan 0.000 0.425 135 T N 8.113 122.573 114.554 -0.157 0.000 2.758 135 T HA 0.647 4.996 4.350 -0.003 0.000 0.285 135 T C -0.357 174.174 174.700 -0.281 0.000 0.981 135 T CA -0.157 61.817 62.100 -0.211 0.000 0.965 135 T CB 0.843 69.639 68.868 -0.121 0.000 0.927 135 T HN 0.544 nan 8.240 nan 0.000 0.448 136 L N 1.777 122.754 121.223 -0.410 0.000 2.298 136 L HA 0.983 5.322 4.340 -0.003 0.000 0.268 136 L C 0.696 177.391 176.870 -0.292 0.000 1.010 136 L CA -1.045 53.544 54.840 -0.419 0.000 0.812 136 L CB 1.877 43.551 42.059 -0.642 0.000 1.331 136 L HN 0.775 nan 8.230 nan 0.000 0.450 137 G N -0.990 107.779 108.800 -0.051 0.000 2.649 137 G HA2 0.574 4.532 3.960 -0.003 0.000 0.290 137 G HA3 0.574 4.532 3.960 -0.003 0.000 0.290 137 G C -2.207 172.955 174.900 0.437 0.000 1.426 137 G CA -0.322 44.903 45.100 0.207 0.000 0.794 137 G HN 0.578 nan 8.290 nan 0.000 0.483 138 c N -0.281 118.572 118.600 0.422 0.000 2.547 138 c HA 0.665 5.233 4.570 -0.003 0.000 0.313 138 c C -0.455 173.736 174.090 0.169 0.000 1.191 138 c CA -0.597 55.855 56.329 0.205 0.000 1.474 138 c CB 0.880 43.383 42.510 -0.012 0.000 2.081 138 c HN 0.772 nan 8.230 nan 0.000 0.476 139 L N 4.439 125.754 121.223 0.152 0.000 2.264 139 L HA 0.672 5.010 4.340 -0.003 0.000 0.289 139 L C -0.550 176.361 176.870 0.069 0.000 1.044 139 L CA 0.276 55.209 54.840 0.153 0.000 0.807 139 L CB 1.092 43.286 42.059 0.225 0.000 1.192 139 L HN 0.512 nan 8.230 nan 0.000 0.425 140 V N 6.011 125.969 119.914 0.073 0.000 2.275 140 V HA 0.408 4.526 4.120 -0.003 0.000 0.272 140 V C -0.055 176.132 176.094 0.155 0.000 1.028 140 V CA -0.654 61.654 62.300 0.014 0.000 0.810 140 V CB 0.774 32.572 31.823 -0.042 0.000 1.043 140 V HN 0.745 nan 8.190 nan 0.000 0.453 141 K N 3.239 123.689 120.400 0.085 0.000 2.292 141 K HA 0.642 4.960 4.320 -0.003 0.000 0.257 141 K C 0.590 177.275 176.600 0.141 0.000 0.940 141 K CA 0.160 56.534 56.287 0.145 0.000 0.811 141 K CB 1.594 34.197 32.500 0.170 0.000 1.120 141 K HN 0.876 nan 8.250 nan 0.000 0.428 142 G N 3.728 112.598 108.800 0.118 0.000 2.341 142 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.278 142 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.278 142 G C -0.944 174.013 174.900 0.094 0.000 1.111 142 G CA 0.683 45.820 45.100 0.061 0.000 0.982 142 G HN 0.659 nan 8.290 nan 0.000 0.502 143 Y N -1.912 118.413 120.300 0.042 0.000 2.598 143 Y HA 0.897 5.446 4.550 -0.003 0.000 0.340 143 Y C -0.592 175.454 175.900 0.243 0.000 1.038 143 Y CA -3.220 54.866 58.100 -0.023 0.000 1.100 143 Y CB 1.600 39.835 38.460 -0.375 0.000 1.281 143 Y HN 0.512 nan 8.280 nan 0.000 0.488 144 F N 3.072 123.143 119.950 0.201 0.000 2.672 144 F HA 0.632 5.157 4.527 -0.002 0.000 0.311 144 F C -2.995 173.058 175.800 0.421 0.000 1.113 144 F CA -2.029 56.150 58.000 0.297 0.000 0.996 144 F CB 2.383 41.466 39.000 0.138 0.000 1.286 144 F HN 0.460 nan 8.300 nan 0.000 0.441 145 P HA 0.205 nan 4.420 nan 0.000 0.297 145 P C -0.907 176.350 177.300 -0.072 0.000 1.307 145 P CA -0.244 62.358 63.100 -0.831 0.000 0.773 145 P CB 0.992 32.290 31.700 -0.669 0.000 1.265 146 E N 0.315 120.354 120.200 -0.268 0.000 2.408 146 E HA 0.158 4.506 4.350 -0.003 0.000 0.259 146 E C -1.759 174.795 176.600 -0.076 0.000 1.110 146 E CA -0.810 55.502 56.400 -0.147 0.000 0.929 146 E CB -0.361 29.114 29.700 -0.376 0.000 0.971 146 E HN 0.434 nan 8.360 nan 0.000 0.438 147 P HA 0.288 nan 4.420 nan 0.000 0.288 147 P C -0.805 176.491 177.300 -0.006 0.000 1.297 147 P CA -0.571 62.517 63.100 -0.021 0.000 0.864 147 P CB 1.281 32.951 31.700 -0.050 0.000 1.237 148 V N -3.291 116.562 119.914 -0.101 0.000 2.864 148 V HA 0.850 4.968 4.120 -0.003 0.000 0.314 148 V C -0.197 175.824 176.094 -0.122 0.000 1.073 148 V CA -0.729 61.457 62.300 -0.190 0.000 0.956 148 V CB 1.162 32.696 31.823 -0.481 0.000 1.023 148 V HN 0.769 nan 8.190 nan 0.000 0.435 149 T N 0.195 114.678 114.554 -0.118 0.000 2.855 149 T HA 0.810 5.158 4.350 -0.003 0.000 0.281 149 T C -0.659 173.963 174.700 -0.131 0.000 1.007 149 T CA -0.681 61.361 62.100 -0.097 0.000 1.009 149 T CB 1.475 70.298 68.868 -0.076 0.000 0.983 149 T HN 0.990 nan 8.240 nan 0.000 0.455 150 V N 3.428 123.268 119.914 -0.123 0.000 2.483 150 V HA 0.687 4.805 4.120 -0.003 0.000 0.297 150 V C 0.502 176.484 176.094 -0.187 0.000 1.027 150 V CA -0.714 61.467 62.300 -0.198 0.000 0.855 150 V CB 1.435 33.145 31.823 -0.189 0.000 0.995 150 V HN 1.295 nan 8.190 nan 0.000 0.424 151 T N 0.267 114.662 114.554 -0.264 0.000 2.940 151 T HA 0.765 5.113 4.350 -0.003 0.000 0.288 151 T C -1.317 173.152 174.700 -0.384 0.000 1.045 151 T CA -0.716 61.271 62.100 -0.188 0.000 1.018 151 T CB 1.998 70.821 68.868 -0.075 0.000 1.151 151 T HN 0.459 nan 8.240 nan 0.000 0.529 152 W N 0.658 121.940 121.300 -0.030 0.000 2.683 152 W HA 0.527 5.185 4.660 -0.004 0.000 0.329 152 W C -0.222 176.288 176.519 -0.016 0.000 1.037 152 W CA -0.494 56.834 57.345 -0.029 0.000 1.232 152 W CB 1.042 30.475 29.460 -0.045 0.000 1.390 152 W HN 0.815 nan 8.180 nan 0.000 0.465 153 N N 2.012 120.835 118.700 0.205 0.000 2.714 153 N HA -0.233 4.505 4.740 -0.003 0.000 0.253 153 N C 0.213 175.767 175.510 0.074 0.000 1.024 153 N CA 1.618 54.745 53.050 0.128 0.000 0.726 153 N CB -1.607 36.965 38.487 0.142 0.000 0.908 153 N HN 0.521 nan 8.380 nan 0.000 0.542 154 S N -2.670 113.050 115.700 0.033 0.000 3.533 154 S HA -0.162 4.306 4.470 -0.003 0.000 0.347 154 S C 1.414 176.027 174.600 0.023 0.000 1.101 154 S CA 1.857 60.062 58.200 0.009 0.000 1.009 154 S CB -1.560 61.646 63.200 0.010 0.000 0.916 154 S HN 1.685 nan 8.310 nan 0.000 0.496 155 G N -0.444 108.383 108.800 0.046 0.000 2.175 155 G HA2 -0.336 3.622 3.960 -0.003 0.000 0.244 155 G HA3 -0.336 3.622 3.960 -0.003 0.000 0.244 155 G C 0.913 175.850 174.900 0.061 0.000 0.982 155 G CA 0.840 45.972 45.100 0.054 0.000 0.641 155 G HN 1.603 nan 8.290 nan 0.000 0.527 156 S N -0.611 115.127 115.700 0.064 0.000 2.453 156 S HA 0.305 4.773 4.470 -0.003 0.000 0.231 156 S C 1.076 175.712 174.600 0.060 0.000 1.005 156 S CA 0.585 58.818 58.200 0.055 0.000 0.949 156 S CB 0.098 63.328 63.200 0.051 0.000 0.774 156 S HN 0.532 nan 8.310 nan 0.000 0.510 157 L N 2.688 123.965 121.223 0.089 0.000 2.259 157 L HA 0.393 4.732 4.340 -0.003 0.000 0.288 157 L C 0.760 177.680 176.870 0.083 0.000 1.051 157 L CA -0.281 54.603 54.840 0.072 0.000 0.824 157 L CB 1.398 43.510 42.059 0.087 0.000 1.206 157 L HN 0.414 nan 8.230 nan 0.000 0.429 158 S N -0.707 115.017 115.700 0.039 0.000 2.818 158 S HA 0.119 4.587 4.470 -0.003 0.000 0.251 158 S C 0.786 175.391 174.600 0.009 0.000 1.083 158 S CA -0.310 57.914 58.200 0.040 0.000 0.871 158 S CB 0.449 63.672 63.200 0.037 0.000 0.831 158 S HN 0.385 nan 8.310 nan 0.000 0.470 159 S N 1.088 116.784 115.700 -0.007 0.000 2.585 159 S HA 0.507 4.975 4.470 -0.003 0.000 0.273 159 S C 1.198 175.766 174.600 -0.053 0.000 1.339 159 S CA 0.623 58.812 58.200 -0.019 0.000 1.028 159 S CB 0.433 63.624 63.200 -0.015 0.000 0.906 159 S HN 1.395 nan 8.310 nan 0.000 0.528 160 G N 1.231 110.003 108.800 -0.046 0.000 2.203 160 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.263 160 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.263 160 G C -0.087 174.717 174.900 -0.161 0.000 1.012 160 G CA 0.303 45.356 45.100 -0.078 0.000 0.749 160 G HN 0.684 nan 8.290 nan 0.000 0.512 161 V N 1.201 121.042 119.914 -0.121 0.000 2.459 161 V HA 0.758 4.876 4.120 -0.003 0.000 0.295 161 V C 0.164 176.200 176.094 -0.097 0.000 1.029 161 V CA -0.320 61.871 62.300 -0.181 0.000 0.874 161 V CB 1.611 33.410 31.823 -0.042 0.000 0.985 161 V HN 0.706 nan 8.190 nan 0.000 0.438 162 H N 0.606 119.590 119.070 -0.143 0.000 2.961 162 H HA 0.781 5.335 4.556 -0.003 0.000 0.371 162 H C -0.850 174.318 175.328 -0.267 0.000 1.190 162 H CA -0.819 55.101 56.048 -0.213 0.000 1.138 162 H CB 1.718 31.288 29.762 -0.321 0.000 1.816 162 H HN 0.394 nan 8.280 nan 0.000 0.551 163 T N 2.648 117.141 114.554 -0.102 0.000 2.779 163 T HA 0.330 4.678 4.350 -0.003 0.000 0.280 163 T C -0.734 173.891 174.700 -0.126 0.000 0.987 163 T CA -0.600 61.465 62.100 -0.058 0.000 0.966 163 T CB 0.167 69.062 68.868 0.044 0.000 0.933 163 T HN 0.332 nan 8.240 nan 0.000 0.442 164 F N 3.962 124.012 119.950 0.167 0.000 2.427 164 F HA 0.351 4.876 4.527 -0.002 0.000 0.352 164 F C -1.742 174.126 175.800 0.113 0.000 1.100 164 F CA -2.320 55.764 58.000 0.140 0.000 1.191 164 F CB 0.082 39.164 39.000 0.138 0.000 1.128 164 F HN 0.321 nan 8.300 nan 0.000 0.533 165 P HA 0.068 nan 4.420 nan 0.000 0.266 165 P C -0.729 176.689 177.300 0.198 0.000 1.195 165 P CA -0.164 63.039 63.100 0.173 0.000 0.768 165 P CB 0.505 32.286 31.700 0.135 0.000 0.838 166 A N 2.925 125.849 122.820 0.174 0.000 2.498 166 A HA 0.301 4.620 4.320 -0.003 0.000 0.239 166 A C -0.123 177.617 177.584 0.260 0.000 1.068 166 A CA 0.061 52.231 52.037 0.220 0.000 0.766 166 A CB -0.110 18.989 19.000 0.165 0.000 1.003 166 A HN 0.381 nan 8.150 nan 0.000 0.497 167 V N 3.540 123.602 119.914 0.246 0.000 2.495 167 V HA 0.327 4.446 4.120 -0.003 0.000 0.298 167 V C -0.228 175.930 176.094 0.106 0.000 1.031 167 V CA -0.582 61.825 62.300 0.178 0.000 0.871 167 V CB 1.407 33.289 31.823 0.098 0.000 0.988 167 V HN 0.824 nan 8.190 nan 0.000 0.432 168 L N 5.280 126.493 121.223 -0.018 0.000 2.290 168 L HA 0.491 4.829 4.340 -0.003 0.000 0.284 168 L C -0.168 176.595 176.870 -0.179 0.000 1.078 168 L CA 0.805 55.442 54.840 -0.339 0.000 0.815 168 L CB 0.669 42.452 42.059 -0.460 0.000 1.162 168 L HN 0.727 nan 8.230 nan 0.000 0.435 169 Q N 3.191 122.879 119.800 -0.186 0.000 2.271 169 Q HA 0.296 4.634 4.340 -0.003 0.000 0.268 169 Q C -0.090 175.834 176.000 -0.127 0.000 1.021 169 Q CA -0.215 55.520 55.803 -0.114 0.000 0.802 169 Q CB 1.942 30.642 28.738 -0.063 0.000 1.282 169 Q HN 0.844 nan 8.270 nan 0.000 0.431 170 S N 1.895 117.530 115.700 -0.108 0.000 3.317 170 S HA -0.251 4.217 4.470 -0.003 0.000 0.358 170 S C -0.099 174.412 174.600 -0.149 0.000 0.945 170 S CA 1.422 59.557 58.200 -0.108 0.000 1.279 170 S CB -1.313 61.843 63.200 -0.074 0.000 0.905 170 S HN 1.034 nan 8.310 nan 0.000 0.507 171 D N -1.431 118.846 120.400 -0.205 0.000 3.006 171 D HA -0.146 4.492 4.640 -0.003 0.000 0.205 171 D C -0.175 175.934 176.300 -0.319 0.000 1.075 171 D CA 1.828 55.651 54.000 -0.296 0.000 1.000 171 D CB -1.053 39.572 40.800 -0.291 0.000 1.097 171 D HN 0.818 nan 8.370 nan 0.000 0.426 172 L N -0.337 120.735 121.223 -0.252 0.000 2.371 172 L HA 0.561 4.900 4.340 -0.003 0.000 0.262 172 L C -0.419 176.249 176.870 -0.336 0.000 1.006 172 L CA -1.130 53.595 54.840 -0.192 0.000 0.818 172 L CB 1.346 43.349 42.059 -0.094 0.000 1.354 172 L HN -0.176 nan 8.230 nan 0.000 0.415 173 Y N 0.063 120.172 120.300 -0.318 0.000 2.310 173 Y HA 0.498 5.046 4.550 -0.003 0.000 0.326 173 Y C 0.359 175.979 175.900 -0.468 0.000 1.151 173 Y CA -0.213 57.580 58.100 -0.513 0.000 1.195 173 Y CB 1.866 39.739 38.460 -0.979 0.000 1.210 173 Y HN 0.372 nan 8.280 nan 0.000 0.483 174 T N 4.917 119.486 114.554 0.025 0.000 2.886 174 T HA 0.668 5.016 4.350 -0.003 0.000 0.292 174 T C -1.311 173.532 174.700 0.238 0.000 1.012 174 T CA -0.679 61.515 62.100 0.157 0.000 0.982 174 T CB 1.117 70.050 68.868 0.108 0.000 1.018 174 T HN 0.467 nan 8.240 nan 0.000 0.451 175 L N 0.333 121.739 121.223 0.305 0.000 2.403 175 L HA 1.047 5.386 4.340 -0.003 0.000 0.253 175 L C -0.535 176.475 176.870 0.233 0.000 1.045 175 L CA -0.977 54.023 54.840 0.266 0.000 0.845 175 L CB 1.596 43.823 42.059 0.279 0.000 1.447 175 L HN 0.665 nan 8.230 nan 0.000 0.411 176 S N -0.709 115.163 115.700 0.286 0.000 2.588 176 S HA 0.879 5.347 4.470 -0.003 0.000 0.275 176 S C -0.817 174.037 174.600 0.424 0.000 1.130 176 S CA -0.412 57.969 58.200 0.303 0.000 0.855 176 S CB 1.412 64.758 63.200 0.242 0.000 1.116 176 S HN 1.107 nan 8.310 nan 0.000 0.472 177 S N 0.856 116.775 115.700 0.366 0.000 2.526 177 S HA 0.787 5.256 4.470 -0.003 0.000 0.293 177 S C -0.621 174.177 174.600 0.329 0.000 1.092 177 S CA -0.482 57.924 58.200 0.342 0.000 0.980 177 S CB 1.219 64.653 63.200 0.390 0.000 1.048 177 S HN 1.273 nan 8.310 nan 0.000 0.483 178 S N 2.515 118.222 115.700 0.011 0.000 2.537 178 S HA 0.838 5.307 4.470 -0.003 0.000 0.301 178 S C -0.776 173.485 174.600 -0.565 0.000 1.092 178 S CA -0.743 57.313 58.200 -0.241 0.000 1.048 178 S CB 1.578 64.614 63.200 -0.274 0.000 1.053 178 S HN 0.881 nan 8.310 nan 0.000 0.501 179 V N 1.759 121.228 119.914 -0.742 0.000 2.686 179 V HA 0.668 4.787 4.120 -0.003 0.000 0.306 179 V C -1.073 174.683 176.094 -0.564 0.000 1.065 179 V CA -0.120 61.663 62.300 -0.862 0.000 0.894 179 V CB 2.237 33.095 31.823 -1.607 0.000 1.004 179 V HN 1.125 nan 8.190 nan 0.000 0.424 180 T N 6.326 120.652 114.554 -0.380 0.000 2.792 180 T HA 0.704 5.052 4.350 -0.003 0.000 0.280 180 T C -0.519 174.066 174.700 -0.191 0.000 0.990 180 T CA -0.252 61.701 62.100 -0.244 0.000 0.960 180 T CB 1.299 70.078 68.868 -0.148 0.000 0.939 180 T HN 1.111 nan 8.240 nan 0.000 0.439 181 V N 1.649 121.468 119.914 -0.158 0.000 3.160 181 V HA 0.828 4.946 4.120 -0.003 0.000 0.310 181 V C -3.137 172.941 176.094 -0.027 0.000 1.181 181 V CA -3.418 58.830 62.300 -0.087 0.000 1.047 181 V CB 1.765 33.541 31.823 -0.077 0.000 1.068 181 V HN 0.456 nan 8.190 nan 0.000 0.441 182 P HA 0.194 nan 4.420 nan 0.000 0.268 182 P C 0.920 178.262 177.300 0.071 0.000 1.204 182 P CA 0.496 63.614 63.100 0.030 0.000 0.768 182 P CB 0.958 32.675 31.700 0.027 0.000 0.842 183 S N 1.304 117.049 115.700 0.075 0.000 2.447 183 S HA -0.149 4.319 4.470 -0.003 0.000 0.233 183 S C 1.744 176.406 174.600 0.103 0.000 1.006 183 S CA 1.265 59.538 58.200 0.122 0.000 0.957 183 S CB -1.217 62.044 63.200 0.101 0.000 0.773 183 S HN 0.500 nan 8.310 nan 0.000 0.507 184 S N 1.785 117.524 115.700 0.066 0.000 2.474 184 S HA -0.089 4.379 4.470 -0.003 0.000 0.235 184 S C 1.809 176.440 174.600 0.051 0.000 0.997 184 S CA 1.147 59.373 58.200 0.043 0.000 0.949 184 S CB -1.114 62.103 63.200 0.029 0.000 0.766 184 S HN 0.821 nan 8.310 nan 0.000 0.517 185 T N -4.169 110.437 114.554 0.086 0.000 3.044 185 T HA 0.244 4.592 4.350 -0.003 0.000 0.250 185 T C -0.225 174.582 174.700 0.179 0.000 1.081 185 T CA -0.545 61.616 62.100 0.102 0.000 1.040 185 T CB -0.314 68.609 68.868 0.093 0.000 0.962 185 T HN 0.589 nan 8.240 nan 0.000 0.506 186 W N 2.231 123.528 121.300 -0.006 0.000 3.129 186 W HA 0.539 5.197 4.660 -0.003 0.000 0.333 186 W C -2.575 173.945 176.519 0.001 0.000 1.141 186 W CA -2.256 55.088 57.345 -0.001 0.000 1.224 186 W CB 2.097 31.552 29.460 -0.008 0.000 1.393 186 W HN -0.236 nan 8.180 nan 0.000 0.499 187 P HA -0.039 nan 4.420 nan 0.000 0.253 187 P C 1.198 178.207 177.300 -0.484 0.000 1.260 187 P CA 0.999 63.283 63.100 -1.360 0.000 0.800 187 P CB 0.140 31.033 31.700 -1.345 0.000 1.162 188 S N -0.883 114.673 115.700 -0.240 0.000 2.399 188 S HA -0.106 4.362 4.470 -0.003 0.000 0.231 188 S C 0.757 175.326 174.600 -0.051 0.000 1.022 188 S CA 0.636 58.766 58.200 -0.116 0.000 0.983 188 S CB -0.603 62.560 63.200 -0.062 0.000 0.803 188 S HN 0.245 nan 8.310 nan 0.000 0.480 189 E N 0.628 120.831 120.200 0.005 0.000 2.221 189 E HA 0.438 4.786 4.350 -0.003 0.000 0.268 189 E C -0.757 175.925 176.600 0.136 0.000 0.933 189 E CA -0.574 55.864 56.400 0.063 0.000 0.809 189 E CB 1.664 31.414 29.700 0.084 0.000 1.190 189 E HN 0.156 nan 8.360 nan 0.000 0.406 190 T N 0.820 115.456 114.554 0.136 0.000 2.870 190 T HA 0.252 4.600 4.350 -0.003 0.000 0.300 190 T C -0.663 174.191 174.700 0.257 0.000 0.989 190 T CA -0.421 61.795 62.100 0.193 0.000 1.139 190 T CB 0.160 69.104 68.868 0.126 0.000 0.920 190 T HN 0.129 nan 8.240 nan 0.000 0.537 191 V N 5.704 125.827 119.914 0.349 0.000 2.444 191 V HA 0.528 4.647 4.120 -0.003 0.000 0.294 191 V C 0.065 176.346 176.094 0.313 0.000 1.022 191 V CA -0.727 61.746 62.300 0.289 0.000 0.850 191 V CB 2.015 33.915 31.823 0.129 0.000 0.992 191 V HN 1.069 nan 8.190 nan 0.000 0.426 192 T N 3.463 118.199 114.554 0.303 0.000 2.881 192 T HA 0.382 4.730 4.350 -0.003 0.000 0.290 192 T C -0.300 174.395 174.700 -0.008 0.000 1.000 192 T CA -0.460 61.739 62.100 0.165 0.000 0.978 192 T CB 1.335 70.253 68.868 0.083 0.000 0.997 192 T HN 0.947 nan 8.240 nan 0.000 0.443 193 c N 3.404 121.786 118.600 -0.364 0.000 2.330 193 c HA 0.679 5.247 4.570 -0.003 0.000 0.344 193 c C -0.030 173.756 174.090 -0.507 0.000 1.273 193 c CA -1.151 54.592 56.329 -0.976 0.000 1.879 193 c CB -0.468 41.124 42.510 -1.530 0.000 2.376 193 c HN 0.763 nan 8.230 nan 0.000 0.534 194 N N 3.086 121.509 118.700 -0.462 0.000 2.469 194 N HA 0.465 5.203 4.740 -0.003 0.000 0.253 194 N C -1.045 174.303 175.510 -0.270 0.000 0.970 194 N CA -0.218 52.670 53.050 -0.269 0.000 0.940 194 N CB 1.938 40.319 38.487 -0.177 0.000 1.128 194 N HN 0.649 nan 8.380 nan 0.000 0.503 195 V N 1.104 120.885 119.914 -0.223 0.000 2.448 195 V HA 0.739 4.857 4.120 -0.003 0.000 0.295 195 V C -0.057 175.948 176.094 -0.149 0.000 1.025 195 V CA -0.798 61.380 62.300 -0.204 0.000 0.859 195 V CB 1.380 33.071 31.823 -0.221 0.000 0.988 195 V HN 0.761 nan 8.190 nan 0.000 0.431 196 A N 3.025 125.764 122.820 -0.134 0.000 2.386 196 A HA 0.803 5.121 4.320 -0.003 0.000 0.311 196 A C -1.146 176.395 177.584 -0.073 0.000 1.068 196 A CA -0.530 51.452 52.037 -0.092 0.000 0.743 196 A CB 1.284 20.235 19.000 -0.082 0.000 1.258 196 A HN 1.011 nan 8.150 nan 0.000 0.429 197 H N 2.960 121.930 119.070 -0.167 0.000 2.854 197 H HA 0.458 5.012 4.556 -0.003 0.000 0.275 197 H C -2.538 172.730 175.328 -0.100 0.000 1.198 197 H CA -1.996 53.947 56.048 -0.175 0.000 1.489 197 H CB 1.472 31.121 29.762 -0.189 0.000 1.519 197 H HN 0.294 nan 8.280 nan 0.000 0.503 198 P HA -0.188 nan 4.420 nan 0.000 0.216 198 P C 1.321 178.438 177.300 -0.306 0.000 1.153 198 P CA 2.162 65.122 63.100 -0.233 0.000 0.858 198 P CB 0.198 31.795 31.700 -0.172 0.000 0.789 199 A N -0.131 122.379 122.820 -0.517 0.000 1.978 199 A HA -0.183 4.135 4.320 -0.003 0.000 0.220 199 A C 2.122 179.570 177.584 -0.226 0.000 1.170 199 A CA 2.319 54.136 52.037 -0.366 0.000 0.636 199 A CB -1.357 17.442 19.000 -0.335 0.000 0.810 199 A HN 0.371 nan 8.150 nan 0.000 0.448 200 S N -2.414 113.145 115.700 -0.236 0.000 2.554 200 S HA 0.288 4.756 4.470 -0.003 0.000 0.226 200 S C 0.612 175.204 174.600 -0.014 0.000 0.980 200 S CA 0.753 58.952 58.200 -0.002 0.000 0.939 200 S CB -0.204 63.116 63.200 0.199 0.000 0.832 200 S HN 0.773 nan 8.310 nan 0.000 0.486 201 S N 0.851 116.509 115.700 -0.071 0.000 3.445 201 S HA -0.153 4.316 4.470 -0.003 0.000 0.319 201 S C 0.294 174.880 174.600 -0.023 0.000 1.209 201 S CA 1.063 59.233 58.200 -0.051 0.000 0.934 201 S CB -2.536 60.642 63.200 -0.037 0.000 0.999 201 S HN 0.773 nan 8.310 nan 0.000 0.582 202 T N 2.787 117.344 114.554 0.005 0.000 2.853 202 T HA 0.260 4.609 4.350 -0.003 0.000 0.298 202 T C 0.330 175.017 174.700 -0.022 0.000 0.978 202 T CA 0.328 62.436 62.100 0.012 0.000 1.152 202 T CB 0.413 69.311 68.868 0.049 0.000 0.914 202 T HN 0.273 nan 8.240 nan 0.000 0.539 203 K N 2.522 122.902 120.400 -0.033 0.000 2.463 203 K HA 0.634 4.952 4.320 -0.003 0.000 0.255 203 K C -1.335 175.232 176.600 -0.055 0.000 0.942 203 K CA -0.743 55.514 56.287 -0.050 0.000 0.814 203 K CB 2.244 34.718 32.500 -0.043 0.000 1.122 203 K HN 0.267 nan 8.250 nan 0.000 0.425 204 V N 2.912 122.780 119.914 -0.077 0.000 2.577 204 V HA 0.244 4.362 4.120 -0.003 0.000 0.303 204 V C -1.075 174.961 176.094 -0.097 0.000 1.042 204 V CA -0.951 61.300 62.300 -0.083 0.000 0.872 204 V CB 2.010 33.770 31.823 -0.106 0.000 0.998 204 V HN 0.721 nan 8.190 nan 0.000 0.423 205 D N 3.849 124.206 120.400 -0.073 0.000 2.233 205 D HA 0.470 5.108 4.640 -0.003 0.000 0.240 205 D C -0.396 175.870 176.300 -0.056 0.000 1.074 205 D CA -0.539 53.416 54.000 -0.075 0.000 0.838 205 D CB 2.390 43.163 40.800 -0.045 0.000 1.124 205 D HN 0.345 nan 8.370 nan 0.000 0.475 206 K N 1.925 122.282 120.400 -0.073 0.000 2.507 206 K HA 0.186 4.504 4.320 -0.003 0.000 0.253 206 K C -0.613 176.004 176.600 0.028 0.000 0.969 206 K CA -0.731 55.543 56.287 -0.022 0.000 0.908 206 K CB 1.002 33.481 32.500 -0.036 0.000 1.127 206 K HN 0.136 nan 8.250 nan 0.000 0.437 207 K N 4.899 125.343 120.400 0.073 0.000 2.350 207 K HA 0.168 4.486 4.320 -0.003 0.000 0.279 207 K C -0.323 176.389 176.600 0.187 0.000 1.027 207 K CA -0.432 55.937 56.287 0.136 0.000 0.969 207 K CB 0.468 33.042 32.500 0.124 0.000 0.954 207 K HN 0.514 nan 8.250 nan 0.000 0.474 208 I N 5.746 126.477 120.570 0.268 0.000 2.291 208 I HA 0.104 4.272 4.170 -0.003 0.000 0.292 208 I C -0.017 176.395 176.117 0.493 0.000 1.064 208 I CA -0.368 61.113 61.300 0.302 0.000 1.269 208 I CB 0.502 38.603 38.000 0.169 0.000 1.418 208 I HN 0.349 nan 8.210 nan 0.000 0.485 209 V N 9.801 129.936 119.914 0.368 0.000 2.483 209 V HA 0.602 4.721 4.120 -0.003 0.000 0.295 209 V C -1.728 174.563 176.094 0.329 0.000 1.035 209 V CA -1.383 61.093 62.300 0.292 0.000 0.896 209 V CB 1.787 33.702 31.823 0.152 0.000 0.986 209 V HN 0.676 nan 8.190 nan 0.000 0.447 210 P HA 0.000 nan 4.420 nan 0.000 0.216 210 P CA 0.000 63.189 63.100 0.148 0.000 0.800 210 P CB 0.000 31.563 31.700 -0.229 0.000 0.726