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 2hlf_1_E DATA FIRST_RESID 2 DATA SEQUENCE VRLLESGGGL VQPGGSLKLS cAASGFDYSR YWMSWVRQAP GKGLKWIGEI DATA SEQUENCE NPVSSTINYT PSLKDKFIIS RDNAKDTLYL QISKVRSEDT ALYYcARLYY DATA SEQUENCE GYGYWYFDVW GAGTTVTVSS AKTTPPSVYP LAPGSAAAAA SMVTLGcLVK DATA SEQUENCE GYFPEPVTVT WNSGSLAAGV HTFPAVLQAA LYTLSSSVTV PSSSWPSETV DATA SEQUENCE TcNVAHPASS TKVDKKIVPR A 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.078 176.094 -0.026 0.000 1.182 2 V CA 0.000 62.281 62.300 -0.032 0.000 1.235 2 V CB 0.000 31.687 31.823 -0.227 0.000 1.184 3 R N 3.913 124.449 120.500 0.059 0.000 2.628 3 R HA 0.882 5.222 4.340 0.001 0.000 0.288 3 R C -1.672 174.681 176.300 0.088 0.000 0.980 3 R CA -0.774 55.357 56.100 0.050 0.000 0.891 3 R CB 2.144 32.473 30.300 0.048 0.000 1.188 3 R HN 0.905 nan 8.270 nan 0.000 0.450 4 L N 5.379 126.637 121.223 0.058 0.000 2.316 4 L HA 0.440 4.781 4.340 0.001 0.000 0.280 4 L C -0.938 175.969 176.870 0.061 0.000 1.006 4 L CA -0.768 54.111 54.840 0.065 0.000 0.836 4 L CB 1.768 43.855 42.059 0.048 0.000 1.221 4 L HN 0.422 nan 8.230 nan 0.000 0.418 5 L N 5.950 127.201 121.223 0.046 0.000 2.356 5 L HA 0.367 4.707 4.340 0.001 0.000 0.264 5 L C -0.133 176.774 176.870 0.062 0.000 1.029 5 L CA -0.287 54.584 54.840 0.052 0.000 0.897 5 L CB 1.126 43.205 42.059 0.034 0.000 1.256 5 L HN 0.627 nan 8.230 nan 0.000 0.444 6 E N 2.982 123.247 120.200 0.107 0.000 2.249 6 E HA 0.446 4.796 4.350 0.001 0.000 0.280 6 E C -0.648 176.045 176.600 0.155 0.000 1.016 6 E CA -0.363 56.139 56.400 0.171 0.000 0.830 6 E CB 1.937 31.812 29.700 0.292 0.000 1.081 6 E HN 0.504 nan 8.360 nan 0.000 0.395 7 S N 0.879 116.669 115.700 0.149 0.000 2.900 7 S HA 0.766 5.237 4.470 0.001 0.000 0.320 7 S C 0.921 175.572 174.600 0.086 0.000 1.130 7 S CA -0.155 58.102 58.200 0.095 0.000 0.863 7 S CB 1.200 64.437 63.200 0.062 0.000 1.295 7 S HN 1.080 nan 8.310 nan 0.000 0.596 8 G N -0.338 108.487 108.800 0.042 0.000 2.299 8 G HA2 -0.083 3.878 3.960 0.001 0.000 0.237 8 G HA3 -0.083 3.878 3.960 0.001 0.000 0.237 8 G C 0.871 175.759 174.900 -0.020 0.000 1.027 8 G CA 0.367 45.477 45.100 0.016 0.000 0.619 8 G HN 1.551 nan 8.290 nan 0.000 0.513 9 G N -0.183 108.606 108.800 -0.018 0.000 2.680 9 G HA2 0.597 4.557 3.960 0.001 0.000 0.274 9 G HA3 0.597 4.557 3.960 0.001 0.000 0.274 9 G C 1.058 175.935 174.900 -0.038 0.000 1.292 9 G CA 1.848 46.927 45.100 -0.035 0.000 1.007 9 G HN 2.147 nan 8.290 nan 0.000 0.578 10 G N -1.943 106.834 108.800 -0.037 0.000 2.250 10 G HA2 0.333 4.293 3.960 0.001 0.000 0.252 10 G HA3 0.333 4.293 3.960 0.001 0.000 0.252 10 G C -1.260 173.624 174.900 -0.025 0.000 1.325 10 G CA -0.140 44.932 45.100 -0.047 0.000 1.091 10 G HN 1.354 nan 8.290 nan 0.000 0.476 11 L N 1.169 122.390 121.223 -0.004 0.000 2.290 11 L HA 0.731 5.071 4.340 0.001 0.000 0.284 11 L C 0.432 177.326 176.870 0.040 0.000 1.078 11 L CA -0.576 54.288 54.840 0.040 0.000 0.815 11 L CB 1.130 43.250 42.059 0.101 0.000 1.162 11 L HN 1.464 nan 8.230 nan 0.000 0.435 12 V N 2.344 122.284 119.914 0.044 0.000 2.686 12 V HA 0.539 4.660 4.120 0.001 0.000 0.306 12 V C -0.436 175.682 176.094 0.040 0.000 1.065 12 V CA -0.927 61.389 62.300 0.026 0.000 0.894 12 V CB 1.435 33.258 31.823 -0.001 0.000 1.004 12 V HN 0.785 nan 8.190 nan 0.000 0.424 13 Q N 3.629 123.448 119.800 0.031 0.000 2.332 13 Q HA 0.322 4.663 4.340 0.001 0.000 0.263 13 Q C -2.385 173.625 176.000 0.017 0.000 0.979 13 Q CA -1.429 54.392 55.803 0.030 0.000 0.885 13 Q CB 0.834 29.584 28.738 0.021 0.000 1.218 13 Q HN 0.562 nan 8.270 nan 0.000 0.405 14 P HA -0.119 nan 4.420 nan 0.000 0.264 14 P C 0.569 177.866 177.300 -0.005 0.000 1.179 14 P CA 1.187 64.292 63.100 0.009 0.000 0.763 14 P CB 0.349 32.057 31.700 0.012 0.000 0.806 15 G N 1.374 110.164 108.800 -0.016 0.000 2.205 15 G HA2 -0.186 3.774 3.960 0.001 0.000 0.261 15 G HA3 -0.186 3.774 3.960 0.001 0.000 0.261 15 G C 0.663 175.544 174.900 -0.032 0.000 0.980 15 G CA 0.001 45.085 45.100 -0.027 0.000 0.632 15 G HN 0.902 nan 8.290 nan 0.000 0.533 16 G N -0.354 108.430 108.800 -0.026 0.000 2.557 16 G HA2 0.710 4.671 3.960 0.001 0.000 0.292 16 G HA3 0.710 4.671 3.960 0.001 0.000 0.292 16 G C 0.207 175.080 174.900 -0.045 0.000 1.237 16 G CA 0.810 45.892 45.100 -0.030 0.000 0.978 16 G HN 1.685 nan 8.290 nan 0.000 0.498 17 S N -1.056 114.615 115.700 -0.048 0.000 2.536 17 S HA 0.739 5.209 4.470 0.001 0.000 0.287 17 S C -0.653 173.908 174.600 -0.065 0.000 1.101 17 S CA -0.777 57.384 58.200 -0.064 0.000 0.950 17 S CB 1.517 64.677 63.200 -0.067 0.000 1.056 17 S HN 1.246 nan 8.310 nan 0.000 0.481 18 L N -0.419 120.751 121.223 -0.087 0.000 2.393 18 L HA 0.771 5.111 4.340 0.001 0.000 0.260 18 L C -1.006 175.793 176.870 -0.117 0.000 1.002 18 L CA -1.043 53.742 54.840 -0.093 0.000 0.818 18 L CB 2.091 44.089 42.059 -0.102 0.000 1.369 18 L HN 0.803 nan 8.230 nan 0.000 0.412 19 K N 3.095 123.440 120.400 -0.090 0.000 2.367 19 K HA 0.587 4.908 4.320 0.001 0.000 0.263 19 K C -1.266 175.304 176.600 -0.051 0.000 1.000 19 K CA -0.561 55.680 56.287 -0.076 0.000 0.891 19 K CB 1.172 33.645 32.500 -0.044 0.000 1.117 19 K HN 0.724 nan 8.250 nan 0.000 0.443 20 L N 2.474 123.613 121.223 -0.140 0.000 2.395 20 L HA 0.327 4.667 4.340 0.001 0.000 0.269 20 L C 0.105 177.077 176.870 0.170 0.000 1.133 20 L CA -0.454 54.326 54.840 -0.100 0.000 0.812 20 L CB 1.682 43.480 42.059 -0.434 0.000 1.125 20 L HN 0.636 nan 8.230 nan 0.000 0.452 21 S N 0.448 116.314 115.700 0.276 0.000 2.638 21 S HA 0.534 5.004 4.470 0.001 0.000 0.302 21 S C -1.122 173.656 174.600 0.296 0.000 1.096 21 S CA -0.558 57.818 58.200 0.293 0.000 0.953 21 S CB 2.116 65.438 63.200 0.203 0.000 1.107 21 S HN 0.721 nan 8.310 nan 0.000 0.503 22 c N 2.736 121.384 118.600 0.079 0.000 2.781 22 c HA 0.747 5.317 4.570 0.001 0.000 0.348 22 c C -0.063 173.950 174.090 -0.129 0.000 1.051 22 c CA -0.562 55.758 56.329 -0.015 0.000 1.347 22 c CB -1.178 41.222 42.510 -0.183 0.000 1.846 22 c HN 0.952 nan 8.230 nan 0.000 0.473 23 A N 4.516 127.283 122.820 -0.088 0.000 2.354 23 A HA 0.727 5.047 4.320 0.001 0.000 0.281 23 A C 0.469 177.996 177.584 -0.096 0.000 1.174 23 A CA 0.412 52.371 52.037 -0.131 0.000 0.828 23 A CB 0.347 19.304 19.000 -0.073 0.000 1.099 23 A HN 1.813 nan 8.150 nan 0.000 0.516 24 A N 2.668 125.380 122.820 -0.181 0.000 2.312 24 A HA 0.875 5.196 4.320 0.001 0.000 0.328 24 A C 0.212 177.760 177.584 -0.060 0.000 1.158 24 A CA 0.146 52.162 52.037 -0.034 0.000 0.821 24 A CB 0.799 19.772 19.000 -0.046 0.000 1.170 24 A HN 2.217 nan 8.150 nan 0.000 0.490 25 S N -0.450 115.324 115.700 0.123 0.000 2.565 25 S HA 0.637 5.107 4.470 0.001 0.000 0.274 25 S C 0.109 174.862 174.600 0.254 0.000 1.144 25 S CA 0.215 58.462 58.200 0.079 0.000 0.849 25 S CB 0.882 64.103 63.200 0.035 0.000 1.103 25 S HN 2.666 nan 8.310 nan 0.000 0.455 26 G N 0.576 109.492 108.800 0.193 0.000 2.134 26 G HA2 0.168 4.128 3.960 0.001 0.000 0.209 26 G HA3 0.168 4.128 3.960 0.001 0.000 0.209 26 G C -0.246 174.892 174.900 0.396 0.000 0.993 26 G CA 0.495 45.737 45.100 0.237 0.000 0.669 26 G HN 2.191 nan 8.290 nan 0.000 0.519 27 F N -2.365 117.615 119.950 0.050 0.000 2.878 27 F HA 0.608 5.135 4.527 -0.000 0.000 0.322 27 F C -1.206 174.683 175.800 0.147 0.000 1.154 27 F CA -1.940 56.118 58.000 0.095 0.000 0.896 27 F CB 0.356 39.409 39.000 0.090 0.000 1.313 27 F HN -0.012 nan 8.300 nan 0.000 0.451 28 D N 1.586 122.065 120.400 0.132 0.000 2.344 28 D HA 0.076 4.716 4.640 0.001 0.000 0.253 28 D C 0.729 176.999 176.300 -0.049 0.000 1.255 28 D CA 0.160 54.174 54.000 0.023 0.000 0.894 28 D CB 0.172 41.035 40.800 0.105 0.000 1.067 28 D HN 0.596 nan 8.370 nan 0.000 0.492 29 Y N 3.379 123.432 120.300 -0.412 0.000 2.207 29 Y HA -0.197 4.353 4.550 0.000 0.000 0.287 29 Y C 1.070 176.967 175.900 -0.004 0.000 1.156 29 Y CA 1.012 58.884 58.100 -0.380 0.000 1.182 29 Y CB -0.232 38.038 38.460 -0.316 0.000 0.979 29 Y HN 0.256 nan 8.280 nan 0.000 0.521 30 S N 0.164 115.852 115.700 -0.020 0.000 2.618 30 S HA 0.082 4.552 4.470 0.001 0.000 0.254 30 S C 0.831 175.434 174.600 0.005 0.000 1.284 30 S CA 0.024 58.190 58.200 -0.056 0.000 0.975 30 S CB 0.391 63.584 63.200 -0.013 0.000 1.022 30 S HN 0.363 nan 8.310 nan 0.000 0.571 31 R N -1.812 118.673 120.500 -0.024 0.000 4.022 31 R HA -0.206 4.134 4.340 0.001 0.000 0.428 31 R C -0.920 175.362 176.300 -0.031 0.000 1.051 31 R CA 1.647 57.720 56.100 -0.044 0.000 1.502 31 R CB -1.944 28.286 30.300 -0.116 0.000 2.112 31 R HN 0.698 nan 8.270 nan 0.000 0.547 32 Y N -1.091 119.277 120.300 0.112 0.000 2.352 32 Y HA 0.311 4.861 4.550 0.000 0.000 0.339 32 Y C 0.210 176.190 175.900 0.133 0.000 0.992 32 Y CA -1.141 57.091 58.100 0.220 0.000 1.100 32 Y CB 1.144 39.758 38.460 0.256 0.000 1.192 32 Y HN -0.103 nan 8.280 nan 0.000 0.458 33 W N 5.286 126.772 121.300 0.309 0.000 2.335 33 W HA 0.371 5.031 4.660 0.000 0.000 0.306 33 W C -0.659 175.920 176.519 0.100 0.000 1.216 33 W CA -0.612 56.810 57.345 0.128 0.000 1.237 33 W CB 0.553 30.061 29.460 0.079 0.000 1.243 33 W HN 0.198 nan 8.180 nan 0.000 0.493 34 M N 2.881 122.583 119.600 0.170 0.000 2.367 34 M HA 0.405 4.885 4.480 0.001 0.000 0.339 34 M C 0.020 176.392 176.300 0.120 0.000 1.177 34 M CA -0.611 54.741 55.300 0.086 0.000 1.068 34 M CB 1.456 34.050 32.600 -0.010 0.000 1.602 34 M HN 0.311 nan 8.290 nan 0.000 0.457 35 S N 1.085 116.824 115.700 0.065 0.000 2.564 35 S HA 0.744 5.214 4.470 0.001 0.000 0.274 35 S C -2.201 172.424 174.600 0.042 0.000 1.124 35 S CA -0.603 57.725 58.200 0.214 0.000 0.869 35 S CB 1.078 64.584 63.200 0.510 0.000 1.105 35 S HN 0.589 nan 8.310 nan 0.000 0.472 36 W N 2.041 123.424 121.300 0.138 0.000 2.606 36 W HA 0.741 5.402 4.660 0.001 0.000 0.332 36 W C -0.766 175.771 176.519 0.030 0.000 1.052 36 W CA -0.473 56.922 57.345 0.083 0.000 1.223 36 W CB 1.808 31.280 29.460 0.019 0.000 1.383 36 W HN 0.455 nan 8.180 nan 0.000 0.524 37 V N 3.079 123.221 119.914 0.380 0.000 2.971 37 V HA 0.628 4.748 4.120 0.001 0.000 0.309 37 V C -0.495 175.738 176.094 0.231 0.000 1.130 37 V CA -1.358 61.075 62.300 0.221 0.000 0.964 37 V CB 2.203 34.075 31.823 0.082 0.000 1.029 37 V HN 0.605 nan 8.190 nan 0.000 0.427 38 R N 2.515 123.039 120.500 0.039 0.000 2.808 38 R HA 0.805 5.146 4.340 0.001 0.000 0.272 38 R C -1.331 174.917 176.300 -0.088 0.000 0.995 38 R CA -0.892 55.075 56.100 -0.222 0.000 0.917 38 R CB 2.478 32.320 30.300 -0.763 0.000 1.217 38 R HN 0.666 nan 8.270 nan 0.000 0.471 39 Q N 1.885 121.593 119.800 -0.153 0.000 2.290 39 Q HA 0.528 4.868 4.340 0.001 0.000 0.269 39 Q C -1.459 174.478 176.000 -0.104 0.000 1.016 39 Q CA -0.643 55.132 55.803 -0.046 0.000 0.754 39 Q CB 2.258 31.037 28.738 0.068 0.000 1.247 39 Q HN 0.824 nan 8.270 nan 0.000 0.451 40 A N 5.047 127.834 122.820 -0.056 0.000 2.354 40 A HA 0.553 4.874 4.320 0.001 0.000 0.269 40 A C -2.340 175.236 177.584 -0.014 0.000 1.109 40 A CA -1.433 50.582 52.037 -0.036 0.000 0.800 40 A CB 0.037 19.035 19.000 -0.004 0.000 1.045 40 A HN 0.616 nan 8.150 nan 0.000 0.489 41 P HA 0.045 nan 4.420 nan 0.000 0.257 41 P C 1.111 178.421 177.300 0.017 0.000 1.153 41 P CA 2.367 65.472 63.100 0.008 0.000 0.762 41 P CB 0.224 31.939 31.700 0.025 0.000 0.743 42 G N 2.026 110.834 108.800 0.015 0.000 2.196 42 G HA2 -0.309 3.651 3.960 0.001 0.000 0.268 42 G HA3 -0.309 3.651 3.960 0.001 0.000 0.268 42 G C 0.321 175.232 174.900 0.018 0.000 0.975 42 G CA 0.465 45.576 45.100 0.018 0.000 0.648 42 G HN 0.535 nan 8.290 nan 0.000 0.538 43 K N -0.437 119.974 120.400 0.018 0.000 2.354 43 K HA 0.627 4.948 4.320 0.001 0.000 0.238 43 K C 1.318 177.934 176.600 0.026 0.000 1.068 43 K CA -0.463 55.837 56.287 0.022 0.000 0.925 43 K CB 0.927 33.442 32.500 0.025 0.000 1.286 43 K HN 0.189 nan 8.250 nan 0.000 0.500 44 G N 0.253 109.073 108.800 0.033 0.000 2.489 44 G HA2 0.309 4.269 3.960 0.001 0.000 0.271 44 G HA3 0.309 4.269 3.960 0.001 0.000 0.271 44 G C -0.509 174.426 174.900 0.059 0.000 1.427 44 G CA -0.603 44.521 45.100 0.041 0.000 1.057 44 G HN 0.307 nan 8.290 nan 0.000 0.532 45 L N -0.025 121.244 121.223 0.076 0.000 2.322 45 L HA 0.525 4.865 4.340 0.001 0.000 0.279 45 L C -0.247 176.690 176.870 0.112 0.000 1.036 45 L CA -0.762 54.146 54.840 0.113 0.000 0.807 45 L CB 1.640 43.782 42.059 0.140 0.000 1.226 45 L HN 0.185 nan 8.230 nan 0.000 0.433 46 K N 2.274 122.743 120.400 0.115 0.000 2.565 46 K HA 0.172 4.492 4.320 0.001 0.000 0.249 46 K C -1.338 175.358 176.600 0.159 0.000 0.958 46 K CA -0.546 55.821 56.287 0.132 0.000 0.806 46 K CB 2.112 34.667 32.500 0.093 0.000 1.194 46 K HN 0.459 nan 8.250 nan 0.000 0.434 47 W N 5.354 126.677 121.300 0.038 0.000 2.223 47 W HA 0.023 4.683 4.660 0.000 0.000 0.334 47 W C 0.362 176.914 176.519 0.054 0.000 1.334 47 W CA -0.068 57.314 57.345 0.061 0.000 1.246 47 W CB 0.393 29.943 29.460 0.150 0.000 1.184 47 W HN 0.530 nan 8.180 nan 0.000 0.563 48 I N 4.049 124.226 120.570 -0.655 0.000 2.899 48 I HA 0.397 4.568 4.170 0.001 0.000 0.257 48 I C 1.293 176.667 176.117 -1.237 0.000 1.115 48 I CA 1.189 62.012 61.300 -0.794 0.000 1.451 48 I CB -1.189 36.443 38.000 -0.612 0.000 1.251 48 I HN 0.538 nan 8.210 nan 0.000 0.456 49 G N 0.941 108.875 108.800 -1.443 0.000 2.356 49 G HA2 0.443 4.404 3.960 0.001 0.000 0.294 49 G HA3 0.443 4.404 3.960 0.001 0.000 0.294 49 G C -1.587 173.235 174.900 -0.131 0.000 1.423 49 G CA -0.493 43.880 45.100 -1.212 0.000 0.806 49 G HN 0.186 nan 8.290 nan 0.000 0.527 50 E N -1.007 119.348 120.200 0.259 0.000 2.369 50 E HA 0.759 5.109 4.350 0.001 0.000 0.270 50 E C -1.633 175.076 176.600 0.181 0.000 0.909 50 E CA -1.091 55.549 56.400 0.401 0.000 0.775 50 E CB 3.000 33.069 29.700 0.615 0.000 1.270 50 E HN 0.719 nan 8.360 nan 0.000 0.445 51 I N 2.776 123.420 120.570 0.124 0.000 2.548 51 I HA 0.251 4.422 4.170 0.001 0.000 0.287 51 I C -1.018 174.857 176.117 -0.403 0.000 1.103 51 I CA -0.851 60.389 61.300 -0.099 0.000 1.049 51 I CB 1.500 39.476 38.000 -0.039 0.000 1.232 51 I HN 0.744 nan 8.210 nan 0.000 0.429 52 N N 7.589 125.693 118.700 -0.994 0.000 2.288 52 N HA 0.310 5.050 4.740 0.001 0.000 0.237 52 N C -2.339 172.690 175.510 -0.801 0.000 1.311 52 N CA -1.413 50.587 53.050 -1.750 0.000 0.909 52 N CB -0.369 36.888 38.487 -2.051 0.000 1.167 52 N HN 0.271 nan 8.380 nan 0.000 0.476 53 P HA -0.162 nan 4.420 nan 0.000 0.216 53 P C 1.095 178.256 177.300 -0.231 0.000 1.153 53 P CA 1.869 64.764 63.100 -0.341 0.000 0.858 53 P CB 0.045 31.609 31.700 -0.227 0.000 0.789 54 V N -5.815 113.963 119.914 -0.226 0.000 3.633 54 V HA 0.247 4.368 4.120 0.001 0.000 0.283 54 V C 0.613 176.636 176.094 -0.118 0.000 1.305 54 V CA 0.459 62.680 62.300 -0.132 0.000 1.153 54 V CB -1.070 30.693 31.823 -0.099 0.000 0.950 54 V HN 0.095 nan 8.190 nan 0.000 0.432 55 S N 0.441 116.039 115.700 -0.170 0.000 3.261 55 S HA -0.243 4.228 4.470 0.001 0.000 0.287 55 S C 1.409 175.949 174.600 -0.099 0.000 1.281 55 S CA 1.312 59.442 58.200 -0.116 0.000 1.053 55 S CB -2.190 60.989 63.200 -0.035 0.000 1.251 55 S HN 1.311 nan 8.310 nan 0.000 0.659 56 S N -0.708 114.915 115.700 -0.129 0.000 2.489 56 S HA 0.202 4.673 4.470 0.001 0.000 0.228 56 S C 0.613 175.169 174.600 -0.073 0.000 0.995 56 S CA 0.614 58.765 58.200 -0.081 0.000 0.934 56 S CB 0.136 63.292 63.200 -0.073 0.000 0.771 56 S HN 0.492 nan 8.310 nan 0.000 0.522 57 T N 2.031 116.504 114.554 -0.136 0.000 2.881 57 T HA 0.663 5.014 4.350 0.001 0.000 0.290 57 T C -0.960 173.690 174.700 -0.084 0.000 1.000 57 T CA -0.509 61.548 62.100 -0.072 0.000 0.978 57 T CB 1.454 70.309 68.868 -0.022 0.000 0.997 57 T HN 0.230 nan 8.240 nan 0.000 0.443 58 I N 3.781 124.352 120.570 0.003 0.000 2.540 58 I HA 0.324 4.495 4.170 0.001 0.000 0.280 58 I C -0.933 175.156 176.117 -0.047 0.000 1.083 58 I CA -0.915 60.356 61.300 -0.048 0.000 1.080 58 I CB 1.549 39.533 38.000 -0.026 0.000 1.205 58 I HN 0.429 nan 8.210 nan 0.000 0.459 59 N N 4.911 123.600 118.700 -0.018 0.000 2.472 59 N HA 0.671 5.411 4.740 0.001 0.000 0.289 59 N C -1.217 174.195 175.510 -0.163 0.000 1.156 59 N CA -0.417 52.707 53.050 0.122 0.000 0.940 59 N CB 1.283 39.986 38.487 0.359 0.000 1.200 59 N HN 0.293 nan 8.380 nan 0.000 0.511 60 Y N -1.600 118.764 120.300 0.106 0.000 2.609 60 Y HA 0.388 4.938 4.550 0.001 0.000 0.342 60 Y C 0.750 176.608 175.900 -0.068 0.000 1.058 60 Y CA -0.982 57.015 58.100 -0.171 0.000 1.055 60 Y CB 1.234 39.693 38.460 -0.001 0.000 1.292 60 Y HN 0.326 nan 8.280 nan 0.000 0.476 61 T N 2.185 116.705 114.554 -0.057 0.000 2.898 61 T HA 0.242 4.593 4.350 0.001 0.000 0.301 61 T C -2.591 172.250 174.700 0.235 0.000 1.049 61 T CA -1.440 60.767 62.100 0.178 0.000 1.095 61 T CB 0.221 69.158 68.868 0.116 0.000 0.976 61 T HN 0.247 nan 8.240 nan 0.000 0.539 62 P HA 0.102 nan 4.420 nan 0.000 0.254 62 P C -0.378 177.016 177.300 0.156 0.000 1.186 62 P CA 0.109 63.312 63.100 0.172 0.000 0.868 62 P CB 0.122 31.909 31.700 0.145 0.000 0.856 63 S N 3.568 119.350 115.700 0.137 0.000 4.341 63 S HA 0.542 5.012 4.470 0.001 0.000 0.223 63 S C 0.045 174.639 174.600 -0.010 0.000 1.085 63 S CA -0.376 57.874 58.200 0.084 0.000 1.732 63 S CB 0.278 63.573 63.200 0.159 0.000 0.999 63 S HN 0.159 nan 8.310 nan 0.000 0.742 64 L N -0.083 121.082 121.223 -0.096 0.000 3.080 64 L HA 0.513 4.853 4.340 0.001 0.000 0.223 64 L C 1.526 178.324 176.870 -0.120 0.000 1.949 64 L CA -0.803 53.980 54.840 -0.095 0.000 2.355 64 L CB -0.050 41.945 42.059 -0.107 0.000 2.276 64 L HN 0.498 nan 8.230 nan 0.000 0.601 65 K N 0.195 120.518 120.400 -0.128 0.000 1.986 65 K HA -0.034 4.286 4.320 0.001 0.000 0.215 65 K C 0.069 176.570 176.600 -0.164 0.000 1.033 65 K CA 1.234 57.450 56.287 -0.119 0.000 0.962 65 K CB 0.003 32.447 32.500 -0.094 0.000 0.755 65 K HN 0.273 nan 8.250 nan 0.000 0.444 66 D N -0.082 120.213 120.400 -0.175 0.000 2.696 66 D HA 0.070 4.710 4.640 0.001 0.000 0.269 66 D C 0.683 176.840 176.300 -0.239 0.000 1.319 66 D CA 0.020 53.907 54.000 -0.189 0.000 0.826 66 D CB 0.832 41.559 40.800 -0.122 0.000 1.086 66 D HN -0.002 nan 8.370 nan 0.000 0.481 67 K N 0.185 120.388 120.400 -0.327 0.000 2.034 67 K HA -0.108 4.212 4.320 0.001 0.000 0.214 67 K C -0.038 176.205 176.600 -0.595 0.000 1.051 67 K CA 1.353 57.327 56.287 -0.521 0.000 0.931 67 K CB -0.089 31.997 32.500 -0.691 0.000 0.715 67 K HN 0.075 nan 8.250 nan 0.000 0.446 68 F N -0.444 119.374 119.950 -0.221 0.000 2.508 68 F HA 0.483 5.011 4.527 0.001 0.000 0.325 68 F C -0.130 175.579 175.800 -0.151 0.000 1.090 68 F CA -1.151 56.759 58.000 -0.149 0.000 0.945 68 F CB 1.699 40.682 39.000 -0.028 0.000 1.156 68 F HN -0.272 nan 8.300 nan 0.000 0.463 69 I N 4.624 125.326 120.570 0.220 0.000 2.641 69 I HA 0.282 4.453 4.170 0.001 0.000 0.275 69 I C -0.890 175.392 176.117 0.276 0.000 1.129 69 I CA -0.191 61.244 61.300 0.225 0.000 1.094 69 I CB 1.029 39.079 38.000 0.084 0.000 1.232 69 I HN 0.469 nan 8.210 nan 0.000 0.503 70 I N 4.987 125.804 120.570 0.412 0.000 2.396 70 I HA 0.185 4.356 4.170 0.001 0.000 0.289 70 I C 0.717 176.988 176.117 0.256 0.000 1.056 70 I CA 0.377 61.850 61.300 0.288 0.000 1.365 70 I CB 0.943 39.053 38.000 0.183 0.000 1.407 70 I HN 0.563 nan 8.210 nan 0.000 0.509 71 S N 6.958 122.842 115.700 0.307 0.000 2.810 71 S HA 0.937 5.407 4.470 0.001 0.000 0.315 71 S C -0.569 174.249 174.600 0.364 0.000 1.138 71 S CA -0.984 57.382 58.200 0.276 0.000 0.889 71 S CB 2.504 65.840 63.200 0.227 0.000 1.236 71 S HN 0.759 nan 8.310 nan 0.000 0.548 72 R N -0.768 119.933 120.500 0.336 0.000 2.664 72 R HA 0.671 5.011 4.340 0.001 0.000 0.266 72 R C -2.548 173.939 176.300 0.312 0.000 1.046 72 R CA -0.650 55.651 56.100 0.334 0.000 0.885 72 R CB 0.991 31.442 30.300 0.251 0.000 1.254 72 R HN 0.546 nan 8.270 nan 0.000 0.465 73 D N 0.850 121.420 120.400 0.283 0.000 2.363 73 D HA 0.263 4.904 4.640 0.001 0.000 0.258 73 D C -0.378 176.011 176.300 0.149 0.000 1.259 73 D CA -0.579 53.551 54.000 0.216 0.000 0.921 73 D CB 0.893 41.855 40.800 0.270 0.000 1.201 73 D HN 0.581 nan 8.370 nan 0.000 0.524 74 N N 1.735 120.563 118.700 0.213 0.000 2.430 74 N HA -0.142 4.599 4.740 0.001 0.000 0.186 74 N C 1.528 177.096 175.510 0.097 0.000 1.032 74 N CA 0.935 54.141 53.050 0.261 0.000 0.893 74 N CB 0.110 38.715 38.487 0.197 0.000 0.957 74 N HN 0.516 nan 8.380 nan 0.000 0.442 75 A N 0.521 123.376 122.820 0.058 0.000 2.066 75 A HA -0.024 4.296 4.320 0.001 0.000 0.218 75 A C 1.865 179.439 177.584 -0.017 0.000 1.157 75 A CA 1.079 53.129 52.037 0.022 0.000 0.670 75 A CB 0.032 19.050 19.000 0.031 0.000 0.804 75 A HN 0.177 nan 8.150 nan 0.000 0.453 76 K N -0.996 119.375 120.400 -0.047 0.000 2.387 76 K HA 0.154 4.474 4.320 0.001 0.000 0.203 76 K C -0.709 175.735 176.600 -0.259 0.000 1.030 76 K CA 0.269 56.496 56.287 -0.100 0.000 1.099 76 K CB 0.480 32.958 32.500 -0.038 0.000 0.863 76 K HN 0.276 nan 8.250 nan 0.000 0.529 77 D N 1.207 121.375 120.400 -0.386 0.000 2.811 77 D HA -0.144 4.497 4.640 0.001 0.000 0.231 77 D C -0.953 174.614 176.300 -1.222 0.000 1.157 77 D CA 1.314 54.750 54.000 -0.940 0.000 0.716 77 D CB -0.916 39.545 40.800 -0.565 0.000 1.077 77 D HN 0.120 nan 8.370 nan 0.000 0.428 78 T N -0.017 114.041 114.554 -0.828 0.000 2.829 78 T HA 0.601 4.952 4.350 0.001 0.000 0.280 78 T C -0.183 174.195 174.700 -0.537 0.000 0.999 78 T CA -0.790 60.917 62.100 -0.656 0.000 0.983 78 T CB 2.087 70.619 68.868 -0.559 0.000 0.968 78 T HN 0.099 nan 8.240 nan 0.000 0.446 79 L N 3.041 124.044 121.223 -0.366 0.000 2.344 79 L HA 0.704 5.044 4.340 0.001 0.000 0.272 79 L C -1.636 175.170 176.870 -0.107 0.000 1.035 79 L CA -0.621 54.179 54.840 -0.066 0.000 0.807 79 L CB 0.699 42.756 42.059 -0.004 0.000 1.237 79 L HN 0.669 nan 8.230 nan 0.000 0.442 80 Y N 3.754 124.339 120.300 0.475 0.000 2.553 80 Y HA 0.688 5.238 4.550 0.001 0.000 0.347 80 Y C -1.077 175.044 175.900 0.369 0.000 1.019 80 Y CA -0.943 57.402 58.100 0.407 0.000 1.032 80 Y CB 2.060 40.637 38.460 0.194 0.000 1.284 80 Y HN 0.507 nan 8.280 nan 0.000 0.466 81 L N 2.728 124.012 121.223 0.103 0.000 2.504 81 L HA 0.449 4.790 4.340 0.001 0.000 0.265 81 L C -1.508 175.210 176.870 -0.254 0.000 0.975 81 L CA -0.471 54.142 54.840 -0.380 0.000 0.864 81 L CB 1.659 42.819 42.059 -1.497 0.000 1.212 81 L HN 0.652 nan 8.230 nan 0.000 0.416 82 Q N 5.256 125.004 119.800 -0.086 0.000 2.257 82 Q HA 0.663 5.004 4.340 0.001 0.000 0.255 82 Q C -1.002 174.965 176.000 -0.056 0.000 0.920 82 Q CA -0.319 55.438 55.803 -0.077 0.000 0.927 82 Q CB 2.422 31.138 28.738 -0.037 0.000 1.229 82 Q HN 0.602 nan 8.270 nan 0.000 0.433 83 I N 0.830 121.340 120.570 -0.099 0.000 2.530 83 I HA 0.436 4.606 4.170 0.001 0.000 0.297 83 I C -0.221 175.827 176.117 -0.116 0.000 1.011 83 I CA -0.575 60.677 61.300 -0.081 0.000 1.107 83 I CB 2.175 40.124 38.000 -0.085 0.000 1.285 83 I HN 0.478 nan 8.210 nan 0.000 0.436 84 S N 3.327 118.933 115.700 -0.156 0.000 2.634 84 S HA 0.422 4.892 4.470 0.001 0.000 0.296 84 S C -0.641 173.874 174.600 -0.142 0.000 1.104 84 S CA -0.718 57.402 58.200 -0.134 0.000 0.920 84 S CB 1.505 64.628 63.200 -0.130 0.000 1.111 84 S HN 0.544 nan 8.310 nan 0.000 0.493 85 K N 0.298 120.637 120.400 -0.102 0.000 3.311 85 K HA -0.122 4.198 4.320 0.001 0.000 0.270 85 K C -0.522 176.028 176.600 -0.083 0.000 0.927 85 K CA 0.174 56.409 56.287 -0.086 0.000 0.706 85 K CB -2.785 29.657 32.500 -0.097 0.000 1.418 85 K HN 0.416 nan 8.250 nan 0.000 0.459 86 V N 1.580 121.454 119.914 -0.067 0.000 2.540 86 V HA -0.009 4.112 4.120 0.001 0.000 0.297 86 V C 1.392 177.474 176.094 -0.019 0.000 1.024 86 V CA 0.394 62.668 62.300 -0.043 0.000 1.105 86 V CB 0.166 31.972 31.823 -0.028 0.000 0.938 86 V HN 0.514 nan 8.190 nan 0.000 0.482 87 R N 2.694 123.190 120.500 -0.006 0.000 2.888 87 R HA 0.526 4.866 4.340 0.001 0.000 0.266 87 R C 1.341 177.661 176.300 0.033 0.000 1.020 87 R CA -0.060 56.045 56.100 0.008 0.000 0.963 87 R CB 1.245 31.544 30.300 -0.003 0.000 1.197 87 R HN 0.548 nan 8.270 nan 0.000 0.481 88 S N 0.283 116.006 115.700 0.038 0.000 2.413 88 S HA -0.265 4.205 4.470 0.001 0.000 0.237 88 S C 1.100 175.736 174.600 0.060 0.000 1.044 88 S CA 1.902 60.133 58.200 0.052 0.000 1.024 88 S CB -0.454 62.773 63.200 0.046 0.000 0.829 88 S HN 0.751 nan 8.310 nan 0.000 0.475 89 E N 1.656 121.889 120.200 0.055 0.000 2.267 89 E HA -0.062 4.288 4.350 0.001 0.000 0.197 89 E C 1.267 177.926 176.600 0.099 0.000 0.998 89 E CA 1.240 57.680 56.400 0.067 0.000 0.830 89 E CB -0.358 29.378 29.700 0.060 0.000 0.751 89 E HN 0.678 nan 8.360 nan 0.000 0.491 90 D N -0.419 120.051 120.400 0.118 0.000 2.340 90 D HA -0.006 4.635 4.640 0.001 0.000 0.220 90 D C -0.079 176.355 176.300 0.223 0.000 1.039 90 D CA 0.361 54.483 54.000 0.204 0.000 0.866 90 D CB 0.085 40.988 40.800 0.172 0.000 0.913 90 D HN -0.017 nan 8.370 nan 0.000 0.523 91 T N 1.362 115.997 114.554 0.135 0.000 2.752 91 T HA 0.512 4.862 4.350 0.001 0.000 0.295 91 T C 0.083 174.826 174.700 0.070 0.000 0.923 91 T CA -0.029 62.142 62.100 0.118 0.000 1.112 91 T CB 0.702 69.622 68.868 0.087 0.000 0.884 91 T HN 0.172 nan 8.240 nan 0.000 0.525 92 A N 3.604 126.461 122.820 0.062 0.000 2.415 92 A HA 0.586 4.906 4.320 0.001 0.000 0.294 92 A C -2.005 175.494 177.584 -0.141 0.000 1.019 92 A CA -0.880 51.101 52.037 -0.095 0.000 0.603 92 A CB 0.446 19.308 19.000 -0.229 0.000 1.382 92 A HN 0.643 nan 8.150 nan 0.000 0.483 93 L N 0.715 121.781 121.223 -0.262 0.000 2.276 93 L HA 0.693 5.033 4.340 0.001 0.000 0.286 93 L C -1.423 175.156 176.870 -0.485 0.000 1.061 93 L CA -0.129 54.527 54.840 -0.307 0.000 0.807 93 L CB 0.179 41.996 42.059 -0.404 0.000 1.177 93 L HN 0.516 nan 8.230 nan 0.000 0.429 94 Y N 5.179 125.369 120.300 -0.182 0.000 2.335 94 Y HA 0.461 5.012 4.550 0.000 0.000 0.339 94 Y C -0.892 175.108 175.900 0.168 0.000 0.987 94 Y CA -0.044 58.070 58.100 0.023 0.000 1.140 94 Y CB 0.973 39.467 38.460 0.056 0.000 1.173 94 Y HN 0.448 nan 8.280 nan 0.000 0.486 95 Y N 2.201 122.785 120.300 0.474 0.000 2.352 95 Y HA 0.471 5.021 4.550 0.001 0.000 0.339 95 Y C 0.184 176.233 175.900 0.250 0.000 0.992 95 Y CA -1.693 56.644 58.100 0.393 0.000 1.100 95 Y CB 0.991 39.724 38.460 0.454 0.000 1.192 95 Y HN 0.640 nan 8.280 nan 0.000 0.458 96 c N 0.933 119.579 118.600 0.076 0.000 2.370 96 c HA 0.997 5.567 4.570 0.001 0.000 0.354 96 c C 0.148 174.140 174.090 -0.165 0.000 1.218 96 c CA -0.888 55.151 56.329 -0.483 0.000 2.154 96 c CB 0.078 42.051 42.510 -0.895 0.000 2.391 96 c HN 1.002 nan 8.230 nan 0.000 0.540 97 A N 2.872 125.569 122.820 -0.204 0.000 2.459 97 A HA 0.732 5.053 4.320 0.001 0.000 0.296 97 A C -0.350 177.172 177.584 -0.102 0.000 1.039 97 A CA -0.586 51.338 52.037 -0.189 0.000 0.698 97 A CB 0.926 19.629 19.000 -0.495 0.000 1.261 97 A HN 1.062 nan 8.150 nan 0.000 0.405 98 R N 3.079 123.506 120.500 -0.121 0.000 2.490 98 R HA 0.509 4.849 4.340 0.001 0.000 0.280 98 R C -1.269 175.039 176.300 0.012 0.000 1.077 98 R CA -0.114 55.927 56.100 -0.099 0.000 1.065 98 R CB 0.245 30.287 30.300 -0.430 0.000 1.003 98 R HN 0.681 nan 8.270 nan 0.000 0.470 99 L N 4.176 125.518 121.223 0.199 0.000 2.331 99 L HA 0.567 4.908 4.340 0.001 0.000 0.275 99 L C -0.669 176.458 176.870 0.428 0.000 1.022 99 L CA -0.826 54.157 54.840 0.238 0.000 0.812 99 L CB 1.267 43.466 42.059 0.234 0.000 1.257 99 L HN 0.702 nan 8.230 nan 0.000 0.435 100 Y N 1.220 121.481 120.300 -0.064 0.000 2.953 100 Y HA 0.550 5.101 4.550 0.002 0.000 0.321 100 Y C -1.452 173.632 175.900 -1.359 0.000 1.514 100 Y CA -0.944 56.815 58.100 -0.569 0.000 1.091 100 Y CB 1.726 40.016 38.460 -0.284 0.000 1.700 100 Y HN 0.482 nan 8.280 nan 0.000 0.436 101 Y N -1.548 117.708 120.300 -1.739 0.000 2.750 101 Y HA 0.730 5.281 4.550 0.001 0.000 0.335 101 Y C -0.147 175.334 175.900 -0.698 0.000 1.252 101 Y CA -0.677 56.476 58.100 -1.579 0.000 1.064 101 Y CB 0.861 38.322 38.460 -1.665 0.000 1.321 101 Y HN 0.639 nan 8.280 nan 0.000 0.451 102 G N -0.231 108.456 108.800 -0.189 0.000 2.529 102 G HA2 0.041 4.002 3.960 0.001 0.000 0.220 102 G HA3 0.041 4.002 3.960 0.001 0.000 0.220 102 G C 0.120 175.091 174.900 0.118 0.000 1.976 102 G CA -0.025 45.041 45.100 -0.056 0.000 0.789 102 G HN 0.597 nan 8.290 nan 0.000 0.695 103 Y N 1.281 121.669 120.300 0.148 0.000 2.497 103 Y HA 0.221 4.772 4.550 0.001 0.000 0.292 103 Y C 2.306 178.261 175.900 0.091 0.000 1.137 103 Y CA 0.558 58.750 58.100 0.154 0.000 1.285 103 Y CB 0.150 38.739 38.460 0.214 0.000 0.991 103 Y HN 0.503 nan 8.280 nan 0.000 0.556 104 G N -2.644 106.256 108.800 0.167 0.000 2.813 104 G HA2 -0.199 3.761 3.960 0.001 0.000 0.194 104 G HA3 -0.199 3.761 3.960 0.001 0.000 0.194 104 G C -0.427 174.306 174.900 -0.279 0.000 1.010 104 G CA -0.654 44.266 45.100 -0.301 0.000 0.771 104 G HN 0.143 nan 8.290 nan 0.000 0.485 105 Y N 1.781 122.070 120.300 -0.019 0.000 2.613 105 Y HA 0.521 5.071 4.550 0.000 0.000 0.354 105 Y C 0.794 176.703 175.900 0.015 0.000 1.063 105 Y CA -1.434 56.693 58.100 0.046 0.000 1.384 105 Y CB -0.446 38.048 38.460 0.056 0.000 1.199 105 Y HN 0.232 nan 8.280 nan 0.000 0.517 106 W N 3.686 124.848 121.300 -0.230 0.000 2.226 106 W HA 0.143 4.804 4.660 0.001 0.000 0.352 106 W C -0.036 176.327 176.519 -0.261 0.000 1.277 106 W CA -0.204 56.922 57.345 -0.365 0.000 1.305 106 W CB -0.258 28.897 29.460 -0.508 0.000 1.193 106 W HN 0.470 nan 8.180 nan 0.000 0.596 107 Y N -1.634 118.646 120.300 -0.033 0.000 2.644 107 Y HA 0.645 5.195 4.550 0.000 0.000 0.338 107 Y C -1.341 174.382 175.900 -0.295 0.000 1.119 107 Y CA -3.606 54.432 58.100 -0.104 0.000 1.060 107 Y CB 0.108 38.595 38.460 0.045 0.000 1.294 107 Y HN 0.187 nan 8.280 nan 0.000 0.472 108 F N 2.174 122.290 119.950 0.277 0.000 2.377 108 F HA 0.275 4.802 4.527 0.000 0.000 0.360 108 F C 1.161 177.004 175.800 0.072 0.000 1.147 108 F CA -0.378 57.589 58.000 -0.054 0.000 1.170 108 F CB 0.461 39.086 39.000 -0.624 0.000 1.339 108 F HN 0.710 nan 8.300 nan 0.000 0.552 109 D N 2.126 122.694 120.400 0.280 0.000 2.095 109 D HA -0.130 4.510 4.640 0.001 0.000 0.192 109 D C 0.038 176.394 176.300 0.094 0.000 0.990 109 D CA 1.606 55.728 54.000 0.204 0.000 0.836 109 D CB 0.331 41.256 40.800 0.209 0.000 0.979 109 D HN 0.123 nan 8.370 nan 0.000 0.447 110 V N 0.315 120.234 119.914 0.007 0.000 2.531 110 V HA 0.361 4.482 4.120 0.001 0.000 0.301 110 V C -1.086 175.075 176.094 0.111 0.000 1.034 110 V CA -0.887 61.449 62.300 0.061 0.000 0.865 110 V CB 1.564 33.301 31.823 -0.143 0.000 0.995 110 V HN 0.165 nan 8.190 nan 0.000 0.424 111 W N 2.257 123.503 121.300 -0.089 0.000 2.578 111 W HA 0.791 5.451 4.660 0.000 0.000 0.346 111 W C 0.766 177.252 176.519 -0.054 0.000 1.075 111 W CA -0.864 56.432 57.345 -0.082 0.000 1.233 111 W CB 0.746 30.086 29.460 -0.199 0.000 1.358 111 W HN 0.754 nan 8.180 nan 0.000 0.574 112 G N 0.329 109.285 108.800 0.260 0.000 2.516 112 G HA2 0.440 4.400 3.960 0.001 0.000 0.276 112 G HA3 0.440 4.400 3.960 0.001 0.000 0.276 112 G C 0.668 175.730 174.900 0.270 0.000 1.390 112 G CA -0.082 45.137 45.100 0.198 0.000 1.050 112 G HN 0.655 nan 8.290 nan 0.000 0.519 113 A N -1.829 121.127 122.820 0.226 0.000 2.021 113 A HA 0.532 4.852 4.320 0.001 0.000 0.216 113 A C 1.466 179.248 177.584 0.330 0.000 1.163 113 A CA 1.615 53.793 52.037 0.234 0.000 0.676 113 A CB -0.815 18.262 19.000 0.128 0.000 0.818 113 A HN 2.543 nan 8.150 nan 0.000 0.453 114 G N -2.164 106.814 108.800 0.296 0.000 2.712 114 G HA2 0.160 4.121 3.960 0.001 0.000 0.686 114 G HA3 0.160 4.121 3.960 0.001 0.000 0.686 114 G C -0.485 174.469 174.900 0.090 0.000 1.181 114 G CA -0.426 44.766 45.100 0.153 0.000 0.762 114 G HN 0.717 nan 8.290 nan 0.000 0.641 115 T N 1.334 115.961 114.554 0.122 0.000 2.885 115 T HA 0.754 5.104 4.350 0.001 0.000 0.285 115 T C 0.249 174.997 174.700 0.079 0.000 1.019 115 T CA -0.269 61.888 62.100 0.094 0.000 1.010 115 T CB 1.900 70.838 68.868 0.117 0.000 1.022 115 T HN 0.751 nan 8.240 nan 0.000 0.466 116 T N 2.131 116.704 114.554 0.031 0.000 2.829 116 T HA 0.546 4.897 4.350 0.001 0.000 0.282 116 T C -0.373 174.360 174.700 0.054 0.000 0.990 116 T CA -0.474 61.645 62.100 0.032 0.000 1.028 116 T CB 0.953 69.801 68.868 -0.032 0.000 0.951 116 T HN 0.331 nan 8.240 nan 0.000 0.460 117 V N 3.443 123.433 119.914 0.126 0.000 2.409 117 V HA 0.477 4.597 4.120 0.001 0.000 0.291 117 V C 0.104 176.247 176.094 0.082 0.000 1.020 117 V CA -0.593 61.762 62.300 0.091 0.000 0.848 117 V CB 1.947 33.843 31.823 0.121 0.000 0.990 117 V HN 0.944 nan 8.190 nan 0.000 0.430 118 T N 4.550 119.126 114.554 0.037 0.000 2.815 118 T HA 0.429 4.779 4.350 0.001 0.000 0.289 118 T C -0.376 174.366 174.700 0.070 0.000 1.000 118 T CA -0.286 61.841 62.100 0.045 0.000 0.958 118 T CB 1.296 70.155 68.868 -0.016 0.000 0.944 118 T HN 0.358 nan 8.240 nan 0.000 0.442 119 V N 3.725 123.690 119.914 0.085 0.000 2.368 119 V HA 0.734 4.855 4.120 0.001 0.000 0.266 119 V C 0.380 176.538 176.094 0.106 0.000 1.045 119 V CA -0.314 62.033 62.300 0.079 0.000 0.899 119 V CB 0.609 32.471 31.823 0.065 0.000 1.006 119 V HN 0.884 nan 8.190 nan 0.000 0.470 120 S N 3.094 118.865 115.700 0.119 0.000 2.615 120 S HA 0.417 4.887 4.470 0.001 0.000 0.268 120 S C 0.466 175.132 174.600 0.109 0.000 1.146 120 S CA 0.059 58.343 58.200 0.140 0.000 0.818 120 S CB 2.036 65.402 63.200 0.277 0.000 1.111 120 S HN 0.551 nan 8.310 nan 0.000 0.465 121 S N 0.913 116.655 115.700 0.070 0.000 2.524 121 S HA 0.447 4.918 4.470 0.001 0.000 0.215 121 S C 1.041 175.652 174.600 0.019 0.000 0.986 121 S CA 0.241 58.463 58.200 0.036 0.000 0.911 121 S CB 0.068 63.273 63.200 0.008 0.000 0.805 121 S HN 0.956 nan 8.310 nan 0.000 0.501 122 A N 2.391 125.208 122.820 -0.005 0.000 2.206 122 A HA 0.312 4.632 4.320 0.001 0.000 0.286 122 A C 0.444 178.041 177.584 0.022 0.000 1.334 122 A CA 0.323 52.303 52.037 -0.096 0.000 0.843 122 A CB 0.132 18.870 19.000 -0.437 0.000 1.169 122 A HN 0.339 nan 8.150 nan 0.000 0.511 123 K N -1.189 119.223 120.400 0.020 0.000 2.208 123 K HA 0.451 4.771 4.320 0.001 0.000 0.247 123 K C -0.955 175.773 176.600 0.213 0.000 0.953 123 K CA -0.405 55.940 56.287 0.096 0.000 0.837 123 K CB 1.747 34.274 32.500 0.046 0.000 1.131 123 K HN 0.561 nan 8.250 nan 0.000 0.431 124 T N 2.183 116.859 114.554 0.203 0.000 2.738 124 T HA 0.102 4.453 4.350 0.001 0.000 0.293 124 T C -0.495 174.344 174.700 0.232 0.000 0.913 124 T CA 0.245 62.499 62.100 0.256 0.000 1.103 124 T CB 0.066 69.043 68.868 0.181 0.000 0.880 124 T HN 0.365 nan 8.240 nan 0.000 0.526 125 T N 7.742 122.467 114.554 0.284 0.000 2.791 125 T HA 0.391 4.741 4.350 0.001 0.000 0.288 125 T C -2.389 172.372 174.700 0.101 0.000 0.999 125 T CA -1.412 60.792 62.100 0.174 0.000 0.952 125 T CB 1.467 70.413 68.868 0.131 0.000 0.938 125 T HN 0.313 nan 8.240 nan 0.000 0.444 126 P HA 0.189 nan 4.420 nan 0.000 0.268 126 P C -2.605 174.649 177.300 -0.076 0.000 1.205 126 P CA -1.343 61.742 63.100 -0.024 0.000 0.771 126 P CB -0.034 31.692 31.700 0.044 0.000 0.858 127 P HA 0.121 nan 4.420 nan 0.000 0.274 127 P C -0.490 176.741 177.300 -0.116 0.000 1.246 127 P CA -0.176 62.883 63.100 -0.068 0.000 0.795 127 P CB 0.669 32.263 31.700 -0.178 0.000 1.006 128 S N 0.126 115.727 115.700 -0.165 0.000 2.456 128 S HA 0.372 4.843 4.470 0.001 0.000 0.316 128 S C -0.281 173.946 174.600 -0.623 0.000 1.089 128 S CA -0.590 57.388 58.200 -0.369 0.000 1.101 128 S CB 0.655 63.647 63.200 -0.346 0.000 0.995 128 S HN 0.168 nan 8.310 nan 0.000 0.468 129 V N 5.037 124.617 119.914 -0.557 0.000 2.370 129 V HA 0.454 4.575 4.120 0.001 0.000 0.279 129 V C -1.268 174.562 176.094 -0.441 0.000 1.029 129 V CA -0.618 61.421 62.300 -0.435 0.000 0.870 129 V CB 0.353 32.041 31.823 -0.225 0.000 0.984 129 V HN 0.741 nan 8.190 nan 0.000 0.451 130 Y N 5.903 126.216 120.300 0.022 0.000 2.364 130 Y HA 0.527 5.077 4.550 0.001 0.000 0.340 130 Y C -2.232 173.695 175.900 0.046 0.000 0.975 130 Y CA -3.401 54.719 58.100 0.034 0.000 1.089 130 Y CB 2.027 40.510 38.460 0.039 0.000 1.192 130 Y HN 0.423 nan 8.280 nan 0.000 0.454 131 P HA 0.208 nan 4.420 nan 0.000 0.276 131 P C -0.735 176.660 177.300 0.158 0.000 1.230 131 P CA -0.044 63.159 63.100 0.171 0.000 0.776 131 P CB 1.364 33.160 31.700 0.160 0.000 0.888 132 L N 2.845 124.154 121.223 0.144 0.000 2.371 132 L HA 0.479 4.820 4.340 0.001 0.000 0.262 132 L C 0.675 177.564 176.870 0.032 0.000 1.054 132 L CA -0.657 54.240 54.840 0.095 0.000 0.924 132 L CB 0.796 42.916 42.059 0.102 0.000 1.295 132 L HN 0.364 nan 8.230 nan 0.000 0.441 133 A N 3.698 126.548 122.820 0.050 0.000 2.303 133 A HA 0.779 5.100 4.320 0.001 0.000 0.317 133 A C -2.379 175.233 177.584 0.047 0.000 1.149 133 A CA -1.441 50.616 52.037 0.033 0.000 0.822 133 A CB 0.333 19.446 19.000 0.187 0.000 1.131 133 A HN 0.337 nan 8.150 nan 0.000 0.493 134 P HA 0.223 nan 4.420 nan 0.000 0.265 134 P C 0.649 178.011 177.300 0.103 0.000 1.193 134 P CA 0.437 63.575 63.100 0.063 0.000 0.765 134 P CB 0.561 32.311 31.700 0.083 0.000 0.823 135 G N 1.632 110.473 108.800 0.068 0.000 2.647 135 G HA2 -0.019 3.942 3.960 0.001 0.000 0.234 135 G HA3 -0.019 3.942 3.960 0.001 0.000 0.234 135 G C 0.592 175.534 174.900 0.070 0.000 1.252 135 G CA -0.386 44.751 45.100 0.062 0.000 0.846 135 G HN 0.436 nan 8.290 nan 0.000 0.589 136 S N 0.357 116.092 115.700 0.058 0.000 3.054 136 S HA 0.273 4.744 4.470 0.001 0.000 0.243 136 S C 1.221 175.845 174.600 0.040 0.000 1.013 136 S CA 0.530 58.760 58.200 0.051 0.000 1.119 136 S CB -0.137 63.087 63.200 0.039 0.000 0.838 136 S HN 1.042 nan 8.310 nan 0.000 0.505 137 A N 0.177 123.023 122.820 0.043 0.000 2.515 137 A HA 0.656 4.976 4.320 0.001 0.000 0.253 137 A C 0.352 177.958 177.584 0.037 0.000 0.863 137 A CA -0.227 51.830 52.037 0.033 0.000 1.124 137 A CB 0.035 19.050 19.000 0.025 0.000 1.214 137 A HN 0.443 nan 8.150 nan 0.000 0.470 138 A N 0.639 123.490 122.820 0.052 0.000 2.366 138 A HA 0.640 4.961 4.320 0.001 0.000 0.272 138 A C 0.700 178.315 177.584 0.052 0.000 1.135 138 A CA 0.358 52.429 52.037 0.056 0.000 0.804 138 A CB 0.244 19.294 19.000 0.082 0.000 1.064 138 A HN 1.573 nan 8.150 nan 0.000 0.499 139 A N 3.190 126.035 122.820 0.041 0.000 2.915 139 A HA 0.519 4.839 4.320 0.001 0.000 0.292 139 A C 0.991 178.600 177.584 0.042 0.000 1.632 139 A CA 0.205 52.263 52.037 0.035 0.000 1.337 139 A CB -1.153 17.862 19.000 0.025 0.000 1.111 139 A HN 2.080 nan 8.150 nan 0.000 0.569 140 A N 1.954 124.807 122.820 0.054 0.000 2.577 140 A HA 0.356 4.677 4.320 0.001 0.000 0.289 140 A C 1.104 178.716 177.584 0.046 0.000 1.337 140 A CA 0.832 52.908 52.037 0.065 0.000 1.022 140 A CB -1.056 17.982 19.000 0.064 0.000 0.960 140 A HN 1.625 nan 8.150 nan 0.000 0.570 141 A N 2.448 125.293 122.820 0.041 0.000 2.257 141 A HA 0.609 4.930 4.320 0.001 0.000 0.290 141 A C 1.701 179.302 177.584 0.027 0.000 1.201 141 A CA 0.292 52.345 52.037 0.028 0.000 0.863 141 A CB -0.225 18.787 19.000 0.020 0.000 1.256 141 A HN 0.918 nan 8.150 nan 0.000 0.506 142 S N -0.357 115.353 115.700 0.017 0.000 2.380 142 S HA -0.135 4.335 4.470 0.001 0.000 0.229 142 S C 0.867 175.476 174.600 0.015 0.000 1.050 142 S CA 1.411 59.619 58.200 0.014 0.000 1.100 142 S CB -0.431 62.773 63.200 0.006 0.000 0.984 142 S HN 0.589 nan 8.310 nan 0.000 0.434 143 M N 0.888 120.492 119.600 0.007 0.000 2.423 143 M HA 0.520 5.001 4.480 0.001 0.000 0.335 143 M C -0.558 175.741 176.300 -0.001 0.000 1.177 143 M CA -0.683 54.614 55.300 -0.005 0.000 1.038 143 M CB 1.412 33.996 32.600 -0.026 0.000 1.641 143 M HN 0.059 nan 8.290 nan 0.000 0.455 144 V N 2.831 122.738 119.914 -0.012 0.000 2.407 144 V HA 0.464 4.584 4.120 0.001 0.000 0.291 144 V C -0.559 175.447 176.094 -0.146 0.000 1.018 144 V CA -0.200 62.083 62.300 -0.027 0.000 0.842 144 V CB 1.780 33.652 31.823 0.083 0.000 0.996 144 V HN 0.940 nan 8.190 nan 0.000 0.426 145 T N 8.740 123.206 114.554 -0.147 0.000 2.780 145 T HA 0.573 4.923 4.350 0.001 0.000 0.294 145 T C -0.053 174.480 174.700 -0.279 0.000 0.949 145 T CA 0.023 62.006 62.100 -0.194 0.000 1.074 145 T CB 0.671 69.477 68.868 -0.103 0.000 0.910 145 T HN 0.527 nan 8.240 nan 0.000 0.501 146 L N 1.676 122.667 121.223 -0.387 0.000 2.216 146 L HA 0.980 5.321 4.340 0.001 0.000 0.260 146 L C 0.704 177.427 176.870 -0.246 0.000 1.036 146 L CA -1.076 53.515 54.840 -0.416 0.000 0.914 146 L CB 1.837 43.502 42.059 -0.657 0.000 1.501 146 L HN 0.838 nan 8.230 nan 0.000 0.485 147 G N -0.871 107.916 108.800 -0.022 0.000 2.316 147 G HA2 0.450 4.411 3.960 0.001 0.000 0.296 147 G HA3 0.450 4.411 3.960 0.001 0.000 0.296 147 G C -1.899 173.270 174.900 0.448 0.000 1.399 147 G CA -0.198 45.090 45.100 0.313 0.000 0.833 147 G HN 0.935 nan 8.290 nan 0.000 0.565 148 c N -0.993 117.852 118.600 0.408 0.000 2.985 148 c HA 0.848 5.418 4.570 0.001 0.000 0.314 148 c C -0.760 173.424 174.090 0.156 0.000 1.215 148 c CA -1.134 55.318 56.329 0.205 0.000 1.414 148 c CB 0.748 43.283 42.510 0.043 0.000 1.842 148 c HN 1.163 nan 8.230 nan 0.000 0.477 149 L N 3.311 124.623 121.223 0.148 0.000 2.275 149 L HA 0.748 5.088 4.340 0.001 0.000 0.288 149 L C -0.377 176.528 176.870 0.058 0.000 1.046 149 L CA -0.108 54.821 54.840 0.149 0.000 0.805 149 L CB 1.446 43.644 42.059 0.231 0.000 1.193 149 L HN 0.736 nan 8.230 nan 0.000 0.426 150 V N 6.002 125.959 119.914 0.070 0.000 2.313 150 V HA 0.509 4.629 4.120 0.001 0.000 0.278 150 V C -0.169 176.031 176.094 0.176 0.000 1.017 150 V CA -0.659 61.659 62.300 0.030 0.000 0.823 150 V CB 0.653 32.472 31.823 -0.007 0.000 1.010 150 V HN 0.852 nan 8.190 nan 0.000 0.443 151 K N 2.357 122.825 120.400 0.112 0.000 2.443 151 K HA 0.820 5.140 4.320 0.001 0.000 0.251 151 K C 0.413 177.090 176.600 0.128 0.000 0.972 151 K CA -0.297 56.089 56.287 0.165 0.000 0.833 151 K CB 2.227 34.819 32.500 0.153 0.000 1.317 151 K HN 0.957 nan 8.250 nan 0.000 0.441 152 G N 1.183 110.026 108.800 0.072 0.000 2.225 152 G HA2 -0.265 3.695 3.960 0.001 0.000 0.264 152 G HA3 -0.265 3.695 3.960 0.001 0.000 0.264 152 G C -0.735 174.199 174.900 0.057 0.000 1.060 152 G CA 0.912 46.031 45.100 0.032 0.000 0.833 152 G HN 0.791 nan 8.290 nan 0.000 0.498 153 Y N -2.254 118.071 120.300 0.041 0.000 2.549 153 Y HA 0.883 5.434 4.550 0.001 0.000 0.339 153 Y C -0.610 175.449 175.900 0.265 0.000 1.053 153 Y CA -3.151 54.931 58.100 -0.031 0.000 1.105 153 Y CB 1.596 39.854 38.460 -0.337 0.000 1.258 153 Y HN 0.410 nan 8.280 nan 0.000 0.478 154 F N 3.646 123.700 119.950 0.173 0.000 2.654 154 F HA 0.611 5.139 4.527 0.001 0.000 0.314 154 F C -2.998 173.059 175.800 0.429 0.000 1.116 154 F CA -1.903 56.280 58.000 0.305 0.000 1.017 154 F CB 2.380 41.454 39.000 0.124 0.000 1.285 154 F HN 0.471 nan 8.300 nan 0.000 0.448 155 P HA 0.280 nan 4.420 nan 0.000 0.336 155 P C -0.963 176.335 177.300 -0.003 0.000 1.288 155 P CA -0.282 62.480 63.100 -0.563 0.000 0.766 155 P CB 1.191 32.395 31.700 -0.826 0.000 1.461 156 E N 0.274 120.315 120.200 -0.264 0.000 2.408 156 E HA 0.205 4.555 4.350 0.001 0.000 0.259 156 E C -1.749 174.787 176.600 -0.106 0.000 1.110 156 E CA -0.644 55.640 56.400 -0.194 0.000 0.929 156 E CB -0.327 29.138 29.700 -0.392 0.000 0.971 156 E HN 0.437 nan 8.360 nan 0.000 0.438 157 P HA 0.395 nan 4.420 nan 0.000 0.310 157 P C -1.179 176.087 177.300 -0.056 0.000 1.278 157 P CA -0.646 62.422 63.100 -0.055 0.000 0.892 157 P CB 1.571 33.221 31.700 -0.083 0.000 1.352 158 V N -3.201 116.628 119.914 -0.142 0.000 2.735 158 V HA 0.808 4.928 4.120 0.001 0.000 0.310 158 V C -0.199 175.804 176.094 -0.151 0.000 1.061 158 V CA -0.689 61.475 62.300 -0.227 0.000 0.913 158 V CB 1.027 32.526 31.823 -0.539 0.000 1.005 158 V HN 0.757 nan 8.190 nan 0.000 0.428 159 T N 0.717 115.193 114.554 -0.130 0.000 2.824 159 T HA 0.811 5.162 4.350 0.001 0.000 0.280 159 T C -0.588 174.034 174.700 -0.129 0.000 0.995 159 T CA -0.699 61.340 62.100 -0.101 0.000 1.009 159 T CB 1.536 70.357 68.868 -0.078 0.000 0.955 159 T HN 0.860 nan 8.240 nan 0.000 0.452 160 V N 3.584 123.426 119.914 -0.120 0.000 2.531 160 V HA 0.768 4.889 4.120 0.001 0.000 0.301 160 V C 0.265 176.256 176.094 -0.172 0.000 1.034 160 V CA -0.647 61.540 62.300 -0.189 0.000 0.865 160 V CB 1.762 33.480 31.823 -0.174 0.000 0.995 160 V HN 1.308 nan 8.190 nan 0.000 0.424 161 T N 0.404 114.805 114.554 -0.255 0.000 2.903 161 T HA 0.716 5.066 4.350 0.001 0.000 0.299 161 T C -1.447 173.086 174.700 -0.279 0.000 1.093 161 T CA -0.690 61.322 62.100 -0.146 0.000 1.002 161 T CB 1.749 70.583 68.868 -0.057 0.000 1.127 161 T HN 0.414 nan 8.240 nan 0.000 0.488 162 W N 1.105 122.392 121.300 -0.021 0.000 2.573 162 W HA 0.566 5.226 4.660 0.000 0.000 0.326 162 W C 0.233 176.747 176.519 -0.009 0.000 1.049 162 W CA -0.452 56.883 57.345 -0.017 0.000 1.220 162 W CB 0.763 30.207 29.460 -0.027 0.000 1.373 162 W HN 0.784 nan 8.180 nan 0.000 0.507 163 N N 2.143 120.968 118.700 0.207 0.000 2.705 163 N HA -0.242 4.499 4.740 0.001 0.000 0.255 163 N C 0.214 175.773 175.510 0.081 0.000 1.008 163 N CA 1.611 54.740 53.050 0.132 0.000 0.742 163 N CB -1.502 37.070 38.487 0.143 0.000 0.906 163 N HN 0.611 nan 8.380 nan 0.000 0.541 164 S N -2.731 112.995 115.700 0.043 0.000 3.402 164 S HA -0.213 4.257 4.470 0.001 0.000 0.329 164 S C 1.411 176.030 174.600 0.031 0.000 1.194 164 S CA 2.014 60.226 58.200 0.020 0.000 0.951 164 S CB -1.524 61.687 63.200 0.018 0.000 0.975 164 S HN 1.560 nan 8.310 nan 0.000 0.574 165 G N -0.255 108.580 108.800 0.058 0.000 2.195 165 G HA2 -0.346 3.615 3.960 0.001 0.000 0.246 165 G HA3 -0.346 3.615 3.960 0.001 0.000 0.246 165 G C 0.983 175.918 174.900 0.058 0.000 0.984 165 G CA 0.982 46.118 45.100 0.059 0.000 0.633 165 G HN 1.691 nan 8.290 nan 0.000 0.525 166 S N -0.946 114.789 115.700 0.058 0.000 2.442 166 S HA 0.251 4.722 4.470 0.001 0.000 0.236 166 S C 1.144 175.772 174.600 0.046 0.000 1.007 166 S CA 1.380 59.607 58.200 0.045 0.000 0.965 166 S CB 0.123 63.350 63.200 0.045 0.000 0.773 166 S HN 0.991 nan 8.310 nan 0.000 0.504 167 L N 1.512 122.779 121.223 0.074 0.000 2.417 167 L HA 0.714 5.055 4.340 0.001 0.000 0.258 167 L C 0.792 177.691 176.870 0.049 0.000 1.088 167 L CA -0.362 54.509 54.840 0.051 0.000 0.975 167 L CB 0.207 42.312 42.059 0.077 0.000 1.341 167 L HN 0.216 nan 8.230 nan 0.000 0.431 168 A N 2.853 125.684 122.820 0.017 0.000 2.063 168 A HA 0.606 4.926 4.320 0.001 0.000 0.211 168 A C 1.189 178.751 177.584 -0.036 0.000 1.177 168 A CA 0.582 52.625 52.037 0.010 0.000 0.759 168 A CB -0.055 18.950 19.000 0.008 0.000 0.857 168 A HN 0.597 nan 8.150 nan 0.000 0.468 169 A N -1.180 121.605 122.820 -0.058 0.000 2.340 169 A HA 0.490 4.810 4.320 0.001 0.000 0.268 169 A C 1.441 178.931 177.584 -0.155 0.000 1.100 169 A CA 0.295 52.277 52.037 -0.092 0.000 0.803 169 A CB -0.445 18.511 19.000 -0.073 0.000 1.043 169 A HN 1.892 nan 8.150 nan 0.000 0.488 170 G N 0.216 108.892 108.800 -0.207 0.000 2.179 170 G HA2 -0.140 3.820 3.960 0.001 0.000 0.257 170 G HA3 -0.140 3.820 3.960 0.001 0.000 0.257 170 G C 0.135 174.788 174.900 -0.412 0.000 1.010 170 G CA 0.351 45.264 45.100 -0.310 0.000 0.736 170 G HN 1.244 nan 8.290 nan 0.000 0.513 171 V N -0.099 119.612 119.914 -0.338 0.000 2.617 171 V HA 0.641 4.761 4.120 0.001 0.000 0.298 171 V C 0.265 176.224 176.094 -0.226 0.000 1.048 171 V CA -0.485 61.667 62.300 -0.247 0.000 0.964 171 V CB 1.664 33.470 31.823 -0.028 0.000 1.004 171 V HN 0.424 nan 8.190 nan 0.000 0.466 172 H N 1.212 120.230 119.070 -0.087 0.000 3.181 172 H HA 0.375 4.932 4.556 0.001 0.000 0.331 172 H C -0.869 174.302 175.328 -0.263 0.000 0.988 172 H CA -0.530 55.363 56.048 -0.258 0.000 1.449 172 H CB 1.664 31.202 29.762 -0.372 0.000 1.749 172 H HN 0.611 nan 8.280 nan 0.000 0.501 173 T N 4.625 119.100 114.554 -0.131 0.000 2.772 173 T HA 0.248 4.598 4.350 0.001 0.000 0.288 173 T C -0.215 174.367 174.700 -0.197 0.000 0.994 173 T CA -0.580 61.491 62.100 -0.048 0.000 0.951 173 T CB 0.140 69.031 68.868 0.040 0.000 0.933 173 T HN 0.201 nan 8.240 nan 0.000 0.447 174 F N 3.567 123.564 119.950 0.079 0.000 2.410 174 F HA 0.376 4.903 4.527 0.001 0.000 0.334 174 F C -1.688 174.144 175.800 0.053 0.000 1.134 174 F CA -2.394 55.633 58.000 0.046 0.000 1.227 174 F CB -0.016 39.011 39.000 0.045 0.000 1.194 174 F HN 0.321 nan 8.300 nan 0.000 0.571 175 P HA 0.113 nan 4.420 nan 0.000 0.265 175 P C -0.836 176.567 177.300 0.171 0.000 1.193 175 P CA -0.158 63.025 63.100 0.138 0.000 0.765 175 P CB 0.432 32.199 31.700 0.111 0.000 0.823 176 A N 3.169 126.078 122.820 0.148 0.000 2.425 176 A HA 0.418 4.739 4.320 0.001 0.000 0.242 176 A C 0.198 177.924 177.584 0.236 0.000 1.077 176 A CA -0.185 51.974 52.037 0.203 0.000 0.781 176 A CB -0.094 19.009 19.000 0.172 0.000 1.020 176 A HN 0.482 nan 8.150 nan 0.000 0.494 177 V N 0.798 120.856 119.914 0.240 0.000 2.513 177 V HA 0.744 4.864 4.120 0.001 0.000 0.299 177 V C -0.453 175.742 176.094 0.167 0.000 1.035 177 V CA -0.985 61.425 62.300 0.183 0.000 0.889 177 V CB 1.193 33.074 31.823 0.096 0.000 0.988 177 V HN 0.892 nan 8.190 nan 0.000 0.440 178 L N 3.663 124.926 121.223 0.066 0.000 2.307 178 L HA 0.731 5.072 4.340 0.001 0.000 0.282 178 L C -0.287 176.491 176.870 -0.152 0.000 1.051 178 L CA 0.294 54.999 54.840 -0.225 0.000 0.804 178 L CB 1.327 43.166 42.059 -0.367 0.000 1.197 178 L HN 1.057 nan 8.230 nan 0.000 0.431 179 Q N 4.500 124.183 119.800 -0.195 0.000 2.380 179 Q HA 0.515 4.856 4.340 0.001 0.000 0.245 179 Q C -0.528 175.381 176.000 -0.151 0.000 0.893 179 Q CA 0.040 55.764 55.803 -0.131 0.000 0.922 179 Q CB 1.441 30.134 28.738 -0.075 0.000 1.432 179 Q HN 1.186 nan 8.270 nan 0.000 0.434 180 A N 2.870 125.602 122.820 -0.146 0.000 2.914 180 A HA -0.019 4.302 4.320 0.001 0.000 0.280 180 A C 0.825 178.275 177.584 -0.223 0.000 1.447 180 A CA 1.268 53.215 52.037 -0.150 0.000 0.759 180 A CB -2.309 16.626 19.000 -0.109 0.000 1.034 180 A HN 2.369 nan 8.150 nan 0.000 0.529 181 A N -2.970 119.667 122.820 -0.305 0.000 2.860 181 A HA -0.127 4.194 4.320 0.001 0.000 0.267 181 A C 0.212 177.466 177.584 -0.550 0.000 1.421 181 A CA 1.764 53.492 52.037 -0.514 0.000 0.831 181 A CB -2.068 16.625 19.000 -0.513 0.000 1.041 181 A HN 1.839 nan 8.150 nan 0.000 0.623 182 L N -1.749 119.256 121.223 -0.363 0.000 2.422 182 L HA 0.619 4.959 4.340 0.001 0.000 0.264 182 L C -0.232 176.445 176.870 -0.322 0.000 0.984 182 L CA -0.963 53.732 54.840 -0.241 0.000 0.819 182 L CB 1.891 43.863 42.059 -0.145 0.000 1.330 182 L HN 0.312 nan 8.230 nan 0.000 0.410 183 Y N 0.501 120.611 120.300 -0.316 0.000 2.376 183 Y HA 0.520 5.070 4.550 0.001 0.000 0.325 183 Y C 0.369 175.976 175.900 -0.489 0.000 1.199 183 Y CA -0.146 57.646 58.100 -0.513 0.000 1.206 183 Y CB 2.175 40.068 38.460 -0.944 0.000 1.229 183 Y HN 0.381 nan 8.280 nan 0.000 0.480 184 T N 4.353 118.944 114.554 0.060 0.000 3.032 184 T HA 0.608 4.959 4.350 0.001 0.000 0.312 184 T C -1.768 173.072 174.700 0.235 0.000 1.078 184 T CA -0.670 61.527 62.100 0.161 0.000 1.028 184 T CB 1.030 69.957 68.868 0.098 0.000 1.091 184 T HN 0.468 nan 8.240 nan 0.000 0.457 185 L N 0.562 121.951 121.223 0.277 0.000 2.622 185 L HA 0.999 5.339 4.340 0.001 0.000 0.258 185 L C -0.704 176.295 176.870 0.216 0.000 0.996 185 L CA -0.989 53.998 54.840 0.245 0.000 0.858 185 L CB 1.546 43.764 42.059 0.266 0.000 1.449 185 L HN 0.596 nan 8.230 nan 0.000 0.411 186 S N -0.233 115.616 115.700 0.248 0.000 2.548 186 S HA 0.875 5.345 4.470 0.001 0.000 0.286 186 S C -0.672 174.179 174.600 0.419 0.000 1.098 186 S CA -0.514 57.840 58.200 0.258 0.000 0.930 186 S CB 1.640 64.947 63.200 0.179 0.000 1.070 186 S HN 1.033 nan 8.310 nan 0.000 0.480 187 S N 1.442 117.369 115.700 0.379 0.000 2.478 187 S HA 0.708 5.178 4.470 0.001 0.000 0.312 187 S C -0.457 174.472 174.600 0.549 0.000 1.094 187 S CA -0.557 57.919 58.200 0.460 0.000 1.081 187 S CB 0.751 64.194 63.200 0.405 0.000 1.007 187 S HN 1.134 nan 8.310 nan 0.000 0.475 188 S N 3.545 119.500 115.700 0.425 0.000 2.454 188 S HA 0.726 5.196 4.470 0.001 0.000 0.306 188 S C -0.698 173.820 174.600 -0.136 0.000 1.100 188 S CA -0.699 57.619 58.200 0.197 0.000 1.087 188 S CB 1.442 64.818 63.200 0.294 0.000 1.019 188 S HN 0.713 nan 8.310 nan 0.000 0.480 189 V N 3.378 122.961 119.914 -0.552 0.000 2.487 189 V HA 0.631 4.751 4.120 0.001 0.000 0.298 189 V C -0.673 175.088 176.094 -0.555 0.000 1.028 189 V CA -0.138 61.676 62.300 -0.811 0.000 0.860 189 V CB 1.932 32.714 31.823 -1.734 0.000 0.991 189 V HN 1.092 nan 8.190 nan 0.000 0.427 190 T N 7.021 121.339 114.554 -0.393 0.000 2.756 190 T HA 0.589 4.939 4.350 0.001 0.000 0.290 190 T C -0.291 174.272 174.700 -0.228 0.000 0.985 190 T CA -0.203 61.735 62.100 -0.270 0.000 0.955 190 T CB 1.048 69.803 68.868 -0.188 0.000 0.930 190 T HN 0.948 nan 8.240 nan 0.000 0.451 191 V N 2.117 121.915 119.914 -0.193 0.000 3.113 191 V HA 0.809 4.929 4.120 0.001 0.000 0.316 191 V C -3.034 173.035 176.094 -0.043 0.000 1.125 191 V CA -3.485 58.747 62.300 -0.113 0.000 1.026 191 V CB 1.597 33.363 31.823 -0.095 0.000 1.080 191 V HN 0.406 nan 8.190 nan 0.000 0.444 192 P HA 0.172 nan 4.420 nan 0.000 0.268 192 P C 0.908 178.245 177.300 0.061 0.000 1.204 192 P CA 0.350 63.460 63.100 0.016 0.000 0.768 192 P CB 1.077 32.785 31.700 0.014 0.000 0.842 193 S N 2.384 118.122 115.700 0.064 0.000 2.440 193 S HA -0.154 4.316 4.470 0.001 0.000 0.240 193 S C 1.619 176.274 174.600 0.093 0.000 1.014 193 S CA 1.975 60.236 58.200 0.103 0.000 0.980 193 S CB -0.732 62.512 63.200 0.073 0.000 0.775 193 S HN 0.576 nan 8.310 nan 0.000 0.499 194 S N -0.762 114.974 115.700 0.059 0.000 2.593 194 S HA 0.198 4.668 4.470 0.001 0.000 0.217 194 S C 1.605 176.232 174.600 0.045 0.000 0.966 194 S CA 0.662 58.884 58.200 0.036 0.000 0.914 194 S CB 0.012 63.225 63.200 0.021 0.000 0.776 194 S HN 0.371 nan 8.310 nan 0.000 0.523 195 S N -0.291 115.459 115.700 0.083 0.000 2.492 195 S HA 0.300 4.771 4.470 0.001 0.000 0.218 195 S C -0.306 174.398 174.600 0.173 0.000 1.016 195 S CA -0.495 57.764 58.200 0.098 0.000 0.916 195 S CB 0.028 63.279 63.200 0.085 0.000 0.791 195 S HN 0.763 nan 8.310 nan 0.000 0.513 196 W N 0.910 122.203 121.300 -0.012 0.000 3.127 196 W HA 0.493 5.153 4.660 0.000 0.000 0.330 196 W C -2.862 173.655 176.519 -0.002 0.000 1.187 196 W CA -1.827 55.515 57.345 -0.004 0.000 1.198 196 W CB 1.343 30.795 29.460 -0.013 0.000 1.408 196 W HN -0.152 nan 8.180 nan 0.000 0.529 197 P HA -0.097 nan 4.420 nan 0.000 0.242 197 P C 1.537 178.529 177.300 -0.513 0.000 1.197 197 P CA 1.636 63.933 63.100 -1.337 0.000 0.765 197 P CB 0.172 31.087 31.700 -1.309 0.000 0.936 198 S N -1.321 114.215 115.700 -0.274 0.000 2.402 198 S HA -0.203 4.268 4.470 0.001 0.000 0.233 198 S C 0.859 175.417 174.600 -0.071 0.000 1.030 198 S CA 0.947 59.066 58.200 -0.134 0.000 1.003 198 S CB -0.659 62.497 63.200 -0.072 0.000 0.813 198 S HN 0.284 nan 8.310 nan 0.000 0.477 199 E N 0.074 120.259 120.200 -0.026 0.000 2.277 199 E HA 0.379 4.729 4.350 0.001 0.000 0.266 199 E C -1.252 175.418 176.600 0.117 0.000 0.901 199 E CA -0.621 55.806 56.400 0.045 0.000 0.782 199 E CB 1.753 31.496 29.700 0.070 0.000 1.228 199 E HN 0.056 nan 8.360 nan 0.000 0.424 200 T N 1.888 116.511 114.554 0.115 0.000 2.817 200 T HA 0.161 4.512 4.350 0.001 0.000 0.295 200 T C -0.581 174.255 174.700 0.226 0.000 0.958 200 T CA -0.035 62.163 62.100 0.164 0.000 1.157 200 T CB 0.201 69.136 68.868 0.113 0.000 0.898 200 T HN 0.150 nan 8.240 nan 0.000 0.536 201 V N 5.443 125.550 119.914 0.322 0.000 2.304 201 V HA 0.322 4.442 4.120 0.001 0.000 0.278 201 V C 0.335 176.621 176.094 0.319 0.000 1.018 201 V CA -0.692 61.790 62.300 0.303 0.000 0.814 201 V CB 1.472 33.432 31.823 0.229 0.000 1.021 201 V HN 0.911 nan 8.190 nan 0.000 0.440 202 T N 3.823 118.545 114.554 0.281 0.000 2.824 202 T HA 0.341 4.692 4.350 0.001 0.000 0.280 202 T C -0.159 174.595 174.700 0.091 0.000 0.995 202 T CA -0.315 61.893 62.100 0.180 0.000 1.009 202 T CB 1.239 70.161 68.868 0.090 0.000 0.955 202 T HN 0.851 nan 8.240 nan 0.000 0.452 203 c N 4.481 122.955 118.600 -0.210 0.000 2.273 203 c HA 0.644 5.214 4.570 0.001 0.000 0.328 203 c C -0.209 173.589 174.090 -0.488 0.000 1.275 203 c CA -1.103 54.707 56.329 -0.866 0.000 1.704 203 c CB -1.514 40.163 42.510 -1.389 0.000 2.326 203 c HN 0.909 nan 8.230 nan 0.000 0.517 204 N N 3.645 122.077 118.700 -0.447 0.000 2.425 204 N HA 0.591 5.332 4.740 0.001 0.000 0.268 204 N C -0.991 174.358 175.510 -0.269 0.000 0.991 204 N CA -0.570 52.322 53.050 -0.264 0.000 0.931 204 N CB 1.791 40.178 38.487 -0.166 0.000 1.130 204 N HN 0.583 nan 8.380 nan 0.000 0.493 205 V N 0.939 120.723 119.914 -0.216 0.000 2.513 205 V HA 0.839 4.960 4.120 0.001 0.000 0.299 205 V C -0.233 175.776 176.094 -0.141 0.000 1.035 205 V CA -0.826 61.355 62.300 -0.199 0.000 0.889 205 V CB 1.388 33.083 31.823 -0.213 0.000 0.988 205 V HN 0.814 nan 8.190 nan 0.000 0.440 206 A N 2.852 125.596 122.820 -0.127 0.000 2.356 206 A HA 0.707 5.027 4.320 0.001 0.000 0.310 206 A C -0.822 176.730 177.584 -0.054 0.000 1.075 206 A CA -0.467 51.522 52.037 -0.080 0.000 0.746 206 A CB 0.999 19.953 19.000 -0.076 0.000 1.221 206 A HN 0.973 nan 8.150 nan 0.000 0.443 207 H N 5.557 124.545 119.070 -0.137 0.000 2.854 207 H HA 0.259 4.815 4.556 0.001 0.000 0.275 207 H C -2.153 173.133 175.328 -0.070 0.000 1.198 207 H CA -1.780 54.188 56.048 -0.133 0.000 1.489 207 H CB 1.893 31.575 29.762 -0.133 0.000 1.519 207 H HN 0.486 nan 8.280 nan 0.000 0.503 208 P HA -0.177 nan 4.420 nan 0.000 0.215 208 P C 1.432 178.590 177.300 -0.236 0.000 1.153 208 P CA 1.515 64.504 63.100 -0.184 0.000 0.853 208 P CB 0.302 31.917 31.700 -0.141 0.000 0.788 209 A N 1.332 123.880 122.820 -0.453 0.000 1.884 209 A HA -0.226 4.095 4.320 0.001 0.000 0.219 209 A C 2.314 179.819 177.584 -0.131 0.000 1.197 209 A CA 3.155 54.992 52.037 -0.334 0.000 0.637 209 A CB -1.697 17.017 19.000 -0.477 0.000 0.827 209 A HN 0.444 nan 8.150 nan 0.000 0.450 210 S N -1.829 113.846 115.700 -0.041 0.000 2.631 210 S HA 0.291 4.762 4.470 0.001 0.000 0.217 210 S C 0.616 175.266 174.600 0.084 0.000 0.958 210 S CA 0.748 59.045 58.200 0.162 0.000 0.920 210 S CB -0.277 63.153 63.200 0.383 0.000 0.776 210 S HN 0.886 nan 8.310 nan 0.000 0.517 211 S N 0.614 116.322 115.700 0.013 0.000 3.587 211 S HA -0.136 4.334 4.470 0.001 0.000 0.337 211 S C 0.112 174.725 174.600 0.022 0.000 1.119 211 S CA 1.034 59.237 58.200 0.005 0.000 0.976 211 S CB -2.244 60.962 63.200 0.011 0.000 0.922 211 S HN 0.772 nan 8.310 nan 0.000 0.503 212 T N 2.083 116.666 114.554 0.047 0.000 2.795 212 T HA 0.504 4.854 4.350 0.001 0.000 0.282 212 T C -0.030 174.674 174.700 0.006 0.000 0.980 212 T CA -0.414 61.709 62.100 0.039 0.000 1.012 212 T CB 1.281 70.190 68.868 0.069 0.000 0.936 212 T HN 0.177 nan 8.240 nan 0.000 0.457 213 K N 2.391 122.782 120.400 -0.015 0.000 2.545 213 K HA 0.647 4.968 4.320 0.001 0.000 0.252 213 K C -1.439 175.134 176.600 -0.045 0.000 0.948 213 K CA -0.621 55.644 56.287 -0.036 0.000 0.827 213 K CB 2.108 34.590 32.500 -0.030 0.000 1.128 213 K HN 0.283 nan 8.250 nan 0.000 0.429 214 V N 2.755 122.627 119.914 -0.070 0.000 2.638 214 V HA 0.291 4.412 4.120 0.001 0.000 0.306 214 V C -1.085 174.952 176.094 -0.095 0.000 1.052 214 V CA -0.863 61.392 62.300 -0.075 0.000 0.885 214 V CB 2.072 33.842 31.823 -0.088 0.000 0.999 214 V HN 0.708 nan 8.190 nan 0.000 0.424 215 D N 3.896 124.253 120.400 -0.071 0.000 2.414 215 D HA 0.360 5.000 4.640 0.001 0.000 0.232 215 D C -0.484 175.784 176.300 -0.053 0.000 1.070 215 D CA -0.573 53.383 54.000 -0.074 0.000 0.839 215 D CB 2.221 42.995 40.800 -0.044 0.000 1.079 215 D HN 0.273 nan 8.370 nan 0.000 0.521 216 K N 1.960 122.314 120.400 -0.076 0.000 2.265 216 K HA 0.201 4.522 4.320 0.001 0.000 0.267 216 K C -0.531 176.083 176.600 0.024 0.000 0.994 216 K CA -0.679 55.593 56.287 -0.025 0.000 0.860 216 K CB 1.010 33.485 32.500 -0.041 0.000 1.099 216 K HN 0.077 nan 8.250 nan 0.000 0.448 217 K N 5.972 126.415 120.400 0.072 0.000 2.285 217 K HA 0.229 4.549 4.320 0.001 0.000 0.286 217 K C -0.379 176.329 176.600 0.180 0.000 1.072 217 K CA -0.604 55.760 56.287 0.128 0.000 0.913 217 K CB 0.448 33.016 32.500 0.113 0.000 1.067 217 K HN 0.536 nan 8.250 nan 0.000 0.479 218 I N 6.475 127.194 120.570 0.248 0.000 2.436 218 I HA 0.044 4.214 4.170 0.001 0.000 0.289 218 I C 0.274 176.658 176.117 0.445 0.000 1.083 218 I CA -0.303 61.167 61.300 0.284 0.000 1.372 218 I CB 0.266 38.383 38.000 0.195 0.000 1.408 218 I HN 0.347 nan 8.210 nan 0.000 0.516 219 V N 6.467 126.602 119.914 0.369 0.000 2.628 219 V HA 0.679 4.800 4.120 0.001 0.000 0.306 219 V C -2.368 173.958 176.094 0.387 0.000 1.045 219 V CA -2.079 60.427 62.300 0.342 0.000 0.905 219 V CB 1.522 33.450 31.823 0.176 0.000 0.997 219 V HN 0.578 nan 8.190 nan 0.000 0.436 220 P HA 0.078 nan 4.420 nan 0.000 0.266 220 P C -0.471 176.926 177.300 0.162 0.000 1.193 220 P CA -0.054 63.176 63.100 0.216 0.000 0.770 220 P CB 0.392 32.019 31.700 -0.121 0.000 0.836 221 R N 1.818 122.419 120.500 0.167 0.000 2.457 221 R HA 0.280 4.621 4.340 0.001 0.000 0.335 221 R C 0.958 177.297 176.300 0.065 0.000 1.003 221 R CA -0.139 56.026 56.100 0.108 0.000 1.003 221 R CB -0.343 30.016 30.300 0.099 0.000 0.950 221 R HN 0.557 nan 8.270 nan 0.000 0.428 222 A N 0.000 122.852 122.820 0.053 0.000 2.254 222 A HA 0.000 4.320 4.320 0.001 0.000 0.244 222 A CA 0.000 52.056 52.037 0.032 0.000 0.836 222 A CB 0.000 19.018 19.000 0.031 0.000 0.831 222 A HN 0.000 nan 8.150 nan 0.000 0.486