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 2h2s_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 0.000 175.970 176.094 -0.206 0.000 1.182 2 V CA 0.000 62.190 62.300 -0.184 0.000 1.235 2 V CB 0.000 31.661 31.823 -0.270 0.000 1.184 3 R N 5.602 125.994 120.500 -0.179 0.000 2.643 3 R HA 0.726 5.066 4.340 0.001 0.000 0.269 3 R C -2.211 174.037 176.300 -0.087 0.000 1.037 3 R CA -0.798 55.226 56.100 -0.128 0.000 0.894 3 R CB 2.079 32.342 30.300 -0.062 0.000 1.238 3 R HN 0.673 nan 8.270 nan 0.000 0.459 4 L N 5.066 126.243 121.223 -0.078 0.000 2.325 4 L HA 0.533 4.874 4.340 0.001 0.000 0.281 4 L C -0.703 176.156 176.870 -0.017 0.000 1.004 4 L CA -0.753 54.059 54.840 -0.047 0.000 0.823 4 L CB 1.820 43.846 42.059 -0.054 0.000 1.236 4 L HN 0.466 nan 8.230 nan 0.000 0.415 5 L N 5.199 126.407 121.223 -0.025 0.000 2.366 5 L HA 0.395 4.736 4.340 0.001 0.000 0.266 5 L C -0.109 176.759 176.870 -0.004 0.000 1.010 5 L CA -0.440 54.397 54.840 -0.006 0.000 0.879 5 L CB 0.861 42.911 42.059 -0.016 0.000 1.228 5 L HN 0.610 nan 8.230 nan 0.000 0.439 6 E N 3.026 123.251 120.200 0.042 0.000 2.283 6 E HA 0.564 4.915 4.350 0.001 0.000 0.267 6 E C -0.766 175.875 176.600 0.068 0.000 1.045 6 E CA -0.419 56.028 56.400 0.079 0.000 0.884 6 E CB 2.053 31.874 29.700 0.202 0.000 1.106 6 E HN 0.487 nan 8.360 nan 0.000 0.408 7 S N -0.250 115.489 115.700 0.065 0.000 2.973 7 S HA 0.749 5.220 4.470 0.001 0.000 0.317 7 S C 0.801 175.424 174.600 0.037 0.000 1.196 7 S CA 0.137 58.357 58.200 0.033 0.000 0.894 7 S CB 1.016 64.219 63.200 0.005 0.000 1.292 7 S HN 1.173 nan 8.310 nan 0.000 0.614 8 G N 0.806 109.611 108.800 0.010 0.000 4.951 8 G HA2 0.001 3.962 3.960 0.001 0.000 0.295 8 G HA3 0.001 3.962 3.960 0.001 0.000 0.295 8 G C 0.971 175.861 174.900 -0.017 0.000 1.540 8 G CA 0.327 45.428 45.100 0.003 0.000 1.044 8 G HN 2.159 nan 8.290 nan 0.000 0.731 9 G N 1.348 110.136 108.800 -0.019 0.000 2.368 9 G HA2 0.440 4.401 3.960 0.001 0.000 0.247 9 G HA3 0.440 4.401 3.960 0.001 0.000 0.247 9 G C 0.921 175.802 174.900 -0.032 0.000 0.855 9 G CA 1.586 46.670 45.100 -0.026 0.000 0.943 9 G HN 2.068 nan 8.290 nan 0.000 0.374 10 G N 0.962 109.738 108.800 -0.040 0.000 3.453 10 G HA2 0.455 4.416 3.960 0.001 0.000 0.165 10 G HA3 0.455 4.416 3.960 0.001 0.000 0.165 10 G C -1.022 173.842 174.900 -0.060 0.000 1.220 10 G CA -0.287 44.772 45.100 -0.069 0.000 1.305 10 G HN 1.071 nan 8.290 nan 0.000 0.695 11 L N 1.926 123.118 121.223 -0.051 0.000 2.280 11 L HA 0.730 5.071 4.340 0.001 0.000 0.287 11 L C -0.295 176.580 176.870 0.008 0.000 1.023 11 L CA -1.080 53.746 54.840 -0.023 0.000 0.819 11 L CB 1.315 43.367 42.059 -0.010 0.000 1.212 11 L HN 0.601 nan 8.230 nan 0.000 0.420 12 V N 2.671 122.597 119.914 0.019 0.000 2.588 12 V HA 0.603 4.723 4.120 0.001 0.000 0.304 12 V C -0.549 175.566 176.094 0.036 0.000 1.042 12 V CA -0.874 61.438 62.300 0.019 0.000 0.877 12 V CB 1.395 33.219 31.823 0.002 0.000 0.996 12 V HN 0.829 nan 8.190 nan 0.000 0.425 13 Q N 3.219 123.039 119.800 0.034 0.000 2.314 13 Q HA 0.498 4.839 4.340 0.001 0.000 0.258 13 Q C -2.587 173.428 176.000 0.025 0.000 0.954 13 Q CA -1.790 54.037 55.803 0.039 0.000 0.890 13 Q CB 0.271 29.030 28.738 0.035 0.000 1.210 13 Q HN 0.538 nan 8.270 nan 0.000 0.410 14 P HA -0.210 nan 4.420 nan 0.000 0.260 14 P C 0.785 178.087 177.300 0.003 0.000 1.147 14 P CA 2.263 65.374 63.100 0.017 0.000 0.758 14 P CB 0.119 31.832 31.700 0.021 0.000 0.744 15 G N 1.984 110.779 108.800 -0.008 0.000 2.336 15 G HA2 -0.196 3.764 3.960 0.001 0.000 0.233 15 G HA3 -0.196 3.764 3.960 0.001 0.000 0.233 15 G C 0.735 175.619 174.900 -0.026 0.000 1.053 15 G CA -0.042 45.046 45.100 -0.020 0.000 0.625 15 G HN 0.891 nan 8.290 nan 0.000 0.511 16 G N 0.098 108.887 108.800 -0.017 0.000 2.653 16 G HA2 0.610 4.570 3.960 0.001 0.000 0.265 16 G HA3 0.610 4.570 3.960 0.001 0.000 0.265 16 G C 0.343 175.223 174.900 -0.033 0.000 1.237 16 G CA 1.202 46.290 45.100 -0.021 0.000 0.946 16 G HN 1.803 nan 8.290 nan 0.000 0.522 17 S N -1.152 114.527 115.700 -0.035 0.000 2.548 17 S HA 0.731 5.202 4.470 0.001 0.000 0.286 17 S C -0.640 173.934 174.600 -0.044 0.000 1.098 17 S CA -0.834 57.337 58.200 -0.048 0.000 0.930 17 S CB 1.707 64.875 63.200 -0.054 0.000 1.070 17 S HN 1.259 nan 8.310 nan 0.000 0.480 18 L N -0.659 120.527 121.223 -0.061 0.000 2.388 18 L HA 0.755 5.096 4.340 0.001 0.000 0.264 18 L C -0.945 175.882 176.870 -0.073 0.000 0.998 18 L CA -0.985 53.820 54.840 -0.059 0.000 0.817 18 L CB 2.004 44.023 42.059 -0.065 0.000 1.338 18 L HN 0.772 nan 8.230 nan 0.000 0.414 19 K N 2.406 122.784 120.400 -0.036 0.000 2.123 19 K HA 0.740 5.061 4.320 0.001 0.000 0.259 19 K C -1.449 175.147 176.600 -0.007 0.000 0.960 19 K CA -0.657 55.629 56.287 -0.002 0.000 0.872 19 K CB 1.676 34.213 32.500 0.062 0.000 1.079 19 K HN 0.703 nan 8.250 nan 0.000 0.440 20 L N 1.923 123.140 121.223 -0.010 0.000 2.362 20 L HA 0.419 4.760 4.340 0.001 0.000 0.271 20 L C -0.430 176.527 176.870 0.146 0.000 1.002 20 L CA -0.714 54.124 54.840 -0.004 0.000 0.818 20 L CB 2.237 44.157 42.059 -0.232 0.000 1.298 20 L HN 0.667 nan 8.230 nan 0.000 0.420 21 S N 0.023 115.784 115.700 0.102 0.000 2.786 21 S HA 0.549 5.020 4.470 0.001 0.000 0.307 21 S C -0.862 173.757 174.600 0.032 0.000 1.121 21 S CA -0.552 57.597 58.200 -0.086 0.000 0.975 21 S CB 2.050 65.138 63.200 -0.186 0.000 1.220 21 S HN 0.724 nan 8.310 nan 0.000 0.550 22 c N 2.207 120.714 118.600 -0.155 0.000 3.096 22 c HA 0.602 5.173 4.570 0.001 0.000 0.329 22 c C 0.055 174.015 174.090 -0.218 0.000 0.912 22 c CA -0.706 55.544 56.329 -0.131 0.000 1.168 22 c CB -1.743 40.639 42.510 -0.213 0.000 1.627 22 c HN 0.982 nan 8.230 nan 0.000 0.622 23 A N 2.943 125.655 122.820 -0.179 0.000 2.545 23 A HA 0.520 4.841 4.320 0.001 0.000 0.253 23 A C 0.731 178.209 177.584 -0.177 0.000 1.074 23 A CA 0.972 52.891 52.037 -0.196 0.000 0.760 23 A CB 0.134 19.062 19.000 -0.120 0.000 1.005 23 A HN 1.922 nan 8.150 nan 0.000 0.506 24 A N 3.202 125.855 122.820 -0.277 0.000 2.312 24 A HA 0.784 5.105 4.320 0.001 0.000 0.326 24 A C 0.282 177.864 177.584 -0.003 0.000 1.172 24 A CA 0.159 52.133 52.037 -0.105 0.000 0.821 24 A CB 0.631 19.460 19.000 -0.285 0.000 1.166 24 A HN 1.996 nan 8.150 nan 0.000 0.493 25 S N -0.002 115.811 115.700 0.188 0.000 2.535 25 S HA 0.695 5.166 4.470 0.001 0.000 0.272 25 S C 0.168 174.914 174.600 0.243 0.000 1.149 25 S CA -0.038 58.252 58.200 0.152 0.000 0.888 25 S CB 1.131 64.359 63.200 0.047 0.000 1.110 25 S HN 2.571 nan 8.310 nan 0.000 0.463 26 G N 0.568 109.512 108.800 0.240 0.000 2.168 26 G HA2 0.087 4.048 3.960 0.001 0.000 0.197 26 G HA3 0.087 4.048 3.960 0.001 0.000 0.197 26 G C -0.320 174.788 174.900 0.347 0.000 0.997 26 G CA 0.364 45.583 45.100 0.197 0.000 0.658 26 G HN 2.026 nan 8.290 nan 0.000 0.513 27 F N -1.539 118.410 119.950 -0.001 0.000 2.858 27 F HA 0.693 5.221 4.527 0.001 0.000 0.319 27 F C -1.268 174.597 175.800 0.110 0.000 1.166 27 F CA -2.424 55.597 58.000 0.034 0.000 0.899 27 F CB 0.430 39.402 39.000 -0.045 0.000 1.332 27 F HN -0.071 nan 8.300 nan 0.000 0.461 28 D N 1.462 121.881 120.400 0.031 0.000 2.383 28 D HA 0.059 4.700 4.640 0.001 0.000 0.245 28 D C 0.782 176.931 176.300 -0.252 0.000 1.263 28 D CA 0.102 54.071 54.000 -0.053 0.000 0.936 28 D CB -0.130 40.719 40.800 0.080 0.000 1.053 28 D HN 0.580 nan 8.370 nan 0.000 0.507 29 Y N 3.695 123.606 120.300 -0.649 0.000 2.207 29 Y HA -0.167 4.384 4.550 0.001 0.000 0.287 29 Y C 1.118 176.899 175.900 -0.199 0.000 1.156 29 Y CA 1.122 58.812 58.100 -0.683 0.000 1.182 29 Y CB -0.536 37.638 38.460 -0.478 0.000 0.979 29 Y HN 0.325 nan 8.280 nan 0.000 0.521 30 S N 0.111 115.672 115.700 -0.232 0.000 2.617 30 S HA 0.209 4.680 4.470 0.001 0.000 0.259 30 S C 1.081 175.620 174.600 -0.102 0.000 1.301 30 S CA -0.034 58.026 58.200 -0.234 0.000 0.984 30 S CB 1.296 64.420 63.200 -0.126 0.000 0.954 30 S HN 0.473 nan 8.310 nan 0.000 0.572 31 R N -1.253 119.191 120.500 -0.092 0.000 3.902 31 R HA -0.182 4.158 4.340 0.001 0.000 0.445 31 R C -1.128 175.153 176.300 -0.031 0.000 0.709 31 R CA 1.802 57.871 56.100 -0.052 0.000 1.607 31 R CB -2.169 28.101 30.300 -0.050 0.000 2.233 31 R HN 0.843 nan 8.270 nan 0.000 0.430 32 Y N -0.949 119.384 120.300 0.055 0.000 2.387 32 Y HA 0.322 4.873 4.550 0.001 0.000 0.336 32 Y C 0.192 176.217 175.900 0.209 0.000 1.067 32 Y CA -0.801 57.441 58.100 0.238 0.000 1.114 32 Y CB 0.917 39.560 38.460 0.306 0.000 1.208 32 Y HN -0.065 nan 8.280 nan 0.000 0.458 33 W N 5.032 126.501 121.300 0.281 0.000 2.311 33 W HA 0.353 5.014 4.660 0.001 0.000 0.310 33 W C -0.588 176.021 176.519 0.150 0.000 1.274 33 W CA -0.625 56.798 57.345 0.129 0.000 1.215 33 W CB 0.444 29.934 29.460 0.051 0.000 1.227 33 W HN 0.209 nan 8.180 nan 0.000 0.523 34 M N 2.423 122.177 119.600 0.256 0.000 2.471 34 M HA 0.470 4.951 4.480 0.001 0.000 0.309 34 M C 0.202 176.582 176.300 0.134 0.000 1.186 34 M CA -0.668 54.731 55.300 0.166 0.000 1.008 34 M CB 1.349 34.012 32.600 0.104 0.000 1.551 34 M HN 0.346 nan 8.290 nan 0.000 0.477 35 S N -0.433 115.285 115.700 0.030 0.000 2.705 35 S HA 0.794 5.265 4.470 0.001 0.000 0.280 35 S C -2.321 172.251 174.600 -0.047 0.000 1.174 35 S CA -0.596 57.696 58.200 0.154 0.000 0.823 35 S CB 1.127 64.548 63.200 0.369 0.000 1.162 35 S HN 0.604 nan 8.310 nan 0.000 0.487 36 W N 0.472 121.862 121.300 0.150 0.000 3.033 36 W HA 0.759 5.421 4.660 0.002 0.000 0.336 36 W C -1.227 175.329 176.519 0.062 0.000 1.173 36 W CA -0.447 56.934 57.345 0.061 0.000 1.185 36 W CB 2.007 31.425 29.460 -0.070 0.000 1.425 36 W HN 0.531 nan 8.180 nan 0.000 0.536 37 V N 1.940 122.117 119.914 0.438 0.000 3.120 37 V HA 0.632 4.753 4.120 0.001 0.000 0.303 37 V C -0.705 175.603 176.094 0.356 0.000 1.238 37 V CA -1.328 61.148 62.300 0.294 0.000 1.008 37 V CB 2.298 34.190 31.823 0.115 0.000 1.064 37 V HN 0.617 nan 8.190 nan 0.000 0.434 38 R N 1.902 122.518 120.500 0.193 0.000 2.836 38 R HA 0.818 5.159 4.340 0.001 0.000 0.269 38 R C -1.332 174.959 176.300 -0.014 0.000 1.010 38 R CA -0.957 55.106 56.100 -0.062 0.000 0.930 38 R CB 2.388 32.445 30.300 -0.405 0.000 1.218 38 R HN 0.626 nan 8.270 nan 0.000 0.473 39 Q N 1.537 121.247 119.800 -0.151 0.000 2.490 39 Q HA 0.427 4.767 4.340 0.001 0.000 0.255 39 Q C -1.342 174.587 176.000 -0.118 0.000 0.997 39 Q CA -0.467 55.299 55.803 -0.061 0.000 0.709 39 Q CB 1.894 30.635 28.738 0.006 0.000 1.255 39 Q HN 0.798 nan 8.270 nan 0.000 0.486 40 A N 5.175 127.949 122.820 -0.076 0.000 2.476 40 A HA 0.332 4.653 4.320 0.001 0.000 0.275 40 A C -2.166 175.401 177.584 -0.028 0.000 1.133 40 A CA -0.944 51.060 52.037 -0.055 0.000 0.797 40 A CB -0.373 18.623 19.000 -0.007 0.000 1.081 40 A HN 0.586 nan 8.150 nan 0.000 0.510 41 P HA -0.089 nan 4.420 nan 0.000 0.261 41 P C 1.298 178.602 177.300 0.007 0.000 1.133 41 P CA 2.356 65.450 63.100 -0.011 0.000 0.756 41 P CB 0.166 31.869 31.700 0.006 0.000 0.726 42 G N 2.401 111.206 108.800 0.008 0.000 2.328 42 G HA2 -0.305 3.656 3.960 0.001 0.000 0.256 42 G HA3 -0.305 3.656 3.960 0.001 0.000 0.256 42 G C 0.346 175.255 174.900 0.015 0.000 1.014 42 G CA 0.541 45.650 45.100 0.014 0.000 0.620 42 G HN 0.574 nan 8.290 nan 0.000 0.530 43 K N 0.543 120.952 120.400 0.015 0.000 2.520 43 K HA 0.590 4.911 4.320 0.001 0.000 0.256 43 K C 1.106 177.721 176.600 0.024 0.000 1.033 43 K CA -0.385 55.915 56.287 0.022 0.000 1.007 43 K CB 0.461 32.978 32.500 0.028 0.000 1.330 43 K HN 0.286 nan 8.250 nan 0.000 0.507 44 G N 0.196 109.017 108.800 0.035 0.000 2.543 44 G HA2 0.411 4.372 3.960 0.001 0.000 0.290 44 G HA3 0.411 4.372 3.960 0.001 0.000 0.290 44 G C -0.519 174.419 174.900 0.063 0.000 1.310 44 G CA -0.883 44.243 45.100 0.043 0.000 1.025 44 G HN 0.295 nan 8.290 nan 0.000 0.502 45 L N 0.550 121.823 121.223 0.083 0.000 2.331 45 L HA 0.365 4.705 4.340 0.001 0.000 0.278 45 L C -0.108 176.845 176.870 0.140 0.000 1.106 45 L CA -0.317 54.602 54.840 0.132 0.000 0.824 45 L CB 0.919 43.075 42.059 0.161 0.000 1.142 45 L HN 0.146 nan 8.230 nan 0.000 0.443 46 K N 3.106 123.597 120.400 0.151 0.000 2.545 46 K HA 0.168 4.488 4.320 0.001 0.000 0.252 46 K C -1.034 175.693 176.600 0.212 0.000 0.948 46 K CA -0.621 55.770 56.287 0.174 0.000 0.827 46 K CB 1.477 34.059 32.500 0.138 0.000 1.128 46 K HN 0.453 nan 8.250 nan 0.000 0.429 47 W N 4.582 125.923 121.300 0.068 0.000 2.231 47 W HA 0.024 4.684 4.660 0.001 0.000 0.341 47 W C 0.293 176.856 176.519 0.073 0.000 1.298 47 W CA 0.265 57.664 57.345 0.091 0.000 1.266 47 W CB 0.354 29.919 29.460 0.175 0.000 1.172 47 W HN 0.674 nan 8.180 nan 0.000 0.568 48 I N 4.878 125.053 120.570 -0.658 0.000 4.154 48 I HA 0.359 4.529 4.170 0.001 0.000 0.334 48 I C 0.905 176.289 176.117 -1.221 0.000 1.371 48 I CA 0.430 61.230 61.300 -0.834 0.000 1.110 48 I CB -0.399 37.201 38.000 -0.668 0.000 1.085 48 I HN 0.659 nan 8.210 nan 0.000 0.398 49 G N 1.947 109.470 108.800 -2.129 0.000 2.335 49 G HA2 0.042 4.002 3.960 0.001 0.000 0.592 49 G HA3 0.042 4.002 3.960 0.001 0.000 0.592 49 G C -1.155 173.548 174.900 -0.328 0.000 1.442 49 G CA -0.764 43.408 45.100 -1.547 0.000 0.976 49 G HN 0.223 nan 8.290 nan 0.000 0.652 50 E N -0.616 119.697 120.200 0.187 0.000 2.447 50 E HA 0.871 5.222 4.350 0.001 0.000 0.251 50 E C -0.620 176.051 176.600 0.117 0.000 0.910 50 E CA -1.270 55.328 56.400 0.330 0.000 0.841 50 E CB 2.991 33.013 29.700 0.537 0.000 1.403 50 E HN 1.245 nan 8.360 nan 0.000 0.400 51 I N 1.851 122.499 120.570 0.130 0.000 2.731 51 I HA 0.164 4.335 4.170 0.001 0.000 0.286 51 I C -1.774 174.120 176.117 -0.372 0.000 1.421 51 I CA -0.707 60.538 61.300 -0.092 0.000 1.071 51 I CB 1.576 39.543 38.000 -0.054 0.000 1.375 51 I HN 0.785 nan 8.210 nan 0.000 0.425 52 N N 7.559 125.696 118.700 -0.938 0.000 2.354 52 N HA 0.392 5.133 4.740 0.001 0.000 0.246 52 N C -2.348 172.670 175.510 -0.820 0.000 1.285 52 N CA -1.241 50.786 53.050 -1.704 0.000 0.925 52 N CB -0.103 37.261 38.487 -1.871 0.000 1.174 52 N HN 0.245 nan 8.380 nan 0.000 0.478 53 P HA -0.194 nan 4.420 nan 0.000 0.216 53 P C 1.146 178.266 177.300 -0.299 0.000 1.157 53 P CA 1.897 64.766 63.100 -0.385 0.000 0.880 53 P CB 0.013 31.556 31.700 -0.261 0.000 0.791 54 V N -5.538 114.211 119.914 -0.275 0.000 3.406 54 V HA 0.147 4.268 4.120 0.001 0.000 0.263 54 V C 0.749 176.744 176.094 -0.166 0.000 1.172 54 V CA 0.798 62.987 62.300 -0.185 0.000 1.140 54 V CB -1.027 30.711 31.823 -0.142 0.000 0.784 54 V HN 0.132 nan 8.190 nan 0.000 0.467 55 S N 0.062 115.631 115.700 -0.218 0.000 2.990 55 S HA -0.184 4.287 4.470 0.001 0.000 0.273 55 S C 1.160 175.681 174.600 -0.131 0.000 1.323 55 S CA 0.941 59.046 58.200 -0.158 0.000 1.084 55 S CB -2.259 60.888 63.200 -0.088 0.000 1.323 55 S HN 1.278 nan 8.310 nan 0.000 0.682 56 S N 0.159 115.764 115.700 -0.159 0.000 2.701 56 S HA 0.406 4.876 4.470 0.001 0.000 0.220 56 S C 0.370 174.909 174.600 -0.102 0.000 0.954 56 S CA 0.501 58.636 58.200 -0.108 0.000 0.936 56 S CB -0.023 63.119 63.200 -0.097 0.000 0.777 56 S HN 0.539 nan 8.310 nan 0.000 0.518 57 T N 1.536 116.004 114.554 -0.142 0.000 3.097 57 T HA 0.499 4.850 4.350 0.001 0.000 0.332 57 T C -0.981 173.673 174.700 -0.077 0.000 1.269 57 T CA -0.593 61.454 62.100 -0.088 0.000 1.076 57 T CB 1.427 70.236 68.868 -0.097 0.000 1.209 57 T HN 0.251 nan 8.240 nan 0.000 0.474 58 I N 3.296 123.883 120.570 0.028 0.000 2.787 58 I HA 0.199 4.370 4.170 0.001 0.000 0.275 58 I C -0.545 175.628 176.117 0.093 0.000 1.371 58 I CA -0.859 60.451 61.300 0.016 0.000 0.949 58 I CB 0.820 38.867 38.000 0.079 0.000 1.407 58 I HN 0.484 nan 8.210 nan 0.000 0.557 59 N N 3.216 121.995 118.700 0.131 0.000 2.467 59 N HA 0.468 5.208 4.740 0.001 0.000 0.262 59 N C -0.915 174.654 175.510 0.098 0.000 1.234 59 N CA 0.171 53.382 53.050 0.268 0.000 0.952 59 N CB 1.070 39.770 38.487 0.356 0.000 1.158 59 N HN 0.231 nan 8.380 nan 0.000 0.463 60 Y N -1.408 118.970 120.300 0.131 0.000 2.669 60 Y HA 0.334 4.885 4.550 0.002 0.000 0.335 60 Y C 0.718 176.591 175.900 -0.045 0.000 1.116 60 Y CA -0.894 57.135 58.100 -0.119 0.000 1.081 60 Y CB 1.093 39.559 38.460 0.009 0.000 1.297 60 Y HN 0.326 nan 8.280 nan 0.000 0.484 61 T N 3.491 118.023 114.554 -0.037 0.000 2.909 61 T HA 0.296 4.646 4.350 0.001 0.000 0.289 61 T C -2.519 172.335 174.700 0.258 0.000 1.005 61 T CA -2.130 60.095 62.100 0.209 0.000 1.084 61 T CB 0.381 69.318 68.868 0.115 0.000 0.975 61 T HN 0.321 nan 8.240 nan 0.000 0.509 62 P HA -0.014 nan 4.420 nan 0.000 0.212 62 P C 0.159 177.565 177.300 0.177 0.000 1.069 62 P CA 0.219 63.432 63.100 0.188 0.000 1.331 62 P CB -0.514 31.284 31.700 0.164 0.000 1.513 63 S N 3.422 119.229 115.700 0.178 0.000 3.757 63 S HA 0.474 4.945 4.470 0.001 0.000 0.190 63 S C 0.573 175.182 174.600 0.015 0.000 0.948 63 S CA -0.362 57.932 58.200 0.157 0.000 1.592 63 S CB 0.094 63.469 63.200 0.291 0.000 0.656 63 S HN 0.211 nan 8.310 nan 0.000 0.640 64 L N -0.155 121.017 121.223 -0.086 0.000 2.307 64 L HA 0.510 4.851 4.340 0.001 0.000 0.252 64 L C 1.349 178.136 176.870 -0.137 0.000 1.191 64 L CA -0.958 53.814 54.840 -0.114 0.000 1.206 64 L CB 0.779 42.740 42.059 -0.163 0.000 1.687 64 L HN 0.518 nan 8.230 nan 0.000 0.520 65 K N 0.072 120.393 120.400 -0.132 0.000 1.983 65 K HA -0.132 4.189 4.320 0.001 0.000 0.225 65 K C -0.046 176.444 176.600 -0.183 0.000 1.030 65 K CA 1.810 58.021 56.287 -0.127 0.000 1.027 65 K CB -0.060 32.380 32.500 -0.101 0.000 0.757 65 K HN 0.454 nan 8.250 nan 0.000 0.444 66 D N 0.372 120.664 120.400 -0.179 0.000 3.035 66 D HA 0.084 4.725 4.640 0.001 0.000 0.290 66 D C 0.449 176.608 176.300 -0.234 0.000 1.360 66 D CA -0.008 53.873 54.000 -0.198 0.000 0.862 66 D CB 0.916 41.636 40.800 -0.132 0.000 1.078 66 D HN 0.161 nan 8.370 nan 0.000 0.487 67 K N 0.086 120.281 120.400 -0.341 0.000 1.978 67 K HA -0.044 4.276 4.320 0.001 0.000 0.214 67 K C 0.051 176.329 176.600 -0.537 0.000 1.049 67 K CA 1.300 57.263 56.287 -0.540 0.000 0.939 67 K CB -0.116 31.881 32.500 -0.839 0.000 0.721 67 K HN 0.104 nan 8.250 nan 0.000 0.441 68 F N -0.443 119.444 119.950 -0.105 0.000 2.440 68 F HA 0.487 5.015 4.527 0.002 0.000 0.328 68 F C 0.121 175.950 175.800 0.048 0.000 1.070 68 F CA -1.032 56.959 58.000 -0.014 0.000 1.011 68 F CB 1.170 40.251 39.000 0.136 0.000 1.226 68 F HN -0.222 nan 8.300 nan 0.000 0.491 69 I N 3.167 123.947 120.570 0.349 0.000 2.700 69 I HA 0.215 4.385 4.170 0.001 0.000 0.272 69 I C -0.821 175.461 176.117 0.276 0.000 1.293 69 I CA -0.051 61.430 61.300 0.302 0.000 0.989 69 I CB 0.641 38.710 38.000 0.115 0.000 1.301 69 I HN 0.438 nan 8.210 nan 0.000 0.525 70 I N 3.360 124.118 120.570 0.315 0.000 2.696 70 I HA 0.303 4.474 4.170 0.001 0.000 0.284 70 I C 0.607 176.842 176.117 0.198 0.000 1.129 70 I CA 0.407 61.830 61.300 0.204 0.000 1.410 70 I CB 1.329 39.370 38.000 0.068 0.000 1.399 70 I HN 0.606 nan 8.210 nan 0.000 0.579 71 S N 5.505 121.358 115.700 0.255 0.000 2.558 71 S HA 0.601 5.072 4.470 0.001 0.000 0.277 71 S C -0.878 173.918 174.600 0.326 0.000 1.143 71 S CA -1.152 57.166 58.200 0.195 0.000 0.865 71 S CB 1.902 65.161 63.200 0.098 0.000 1.102 71 S HN 0.807 nan 8.310 nan 0.000 0.454 72 R N 0.658 121.303 120.500 0.241 0.000 2.960 72 R HA 0.859 5.200 4.340 0.001 0.000 0.249 72 R C -1.529 174.946 176.300 0.292 0.000 1.192 72 R CA -0.771 55.538 56.100 0.347 0.000 1.035 72 R CB 0.984 31.398 30.300 0.189 0.000 1.234 72 R HN 0.516 nan 8.270 nan 0.000 0.493 73 D N -0.652 119.969 120.400 0.369 0.000 2.823 73 D HA 0.169 4.809 4.640 0.001 0.000 0.255 73 D C -0.379 176.087 176.300 0.277 0.000 1.257 73 D CA -0.414 53.745 54.000 0.266 0.000 0.803 73 D CB 0.220 41.214 40.800 0.323 0.000 1.384 73 D HN 0.591 nan 8.370 nan 0.000 0.541 74 N N 0.857 119.671 118.700 0.191 0.000 2.242 74 N HA -0.241 4.500 4.740 0.001 0.000 0.191 74 N C 1.666 177.274 175.510 0.164 0.000 1.005 74 N CA 1.366 54.519 53.050 0.172 0.000 0.877 74 N CB 0.042 38.515 38.487 -0.024 0.000 0.983 74 N HN 0.509 nan 8.380 nan 0.000 0.439 75 A N 1.056 123.944 122.820 0.113 0.000 1.933 75 A HA -0.103 4.218 4.320 0.001 0.000 0.218 75 A C 2.065 179.697 177.584 0.080 0.000 1.175 75 A CA 1.248 53.332 52.037 0.078 0.000 0.628 75 A CB -0.097 18.937 19.000 0.058 0.000 0.814 75 A HN 0.185 nan 8.150 nan 0.000 0.444 76 K N -1.285 119.179 120.400 0.106 0.000 2.367 76 K HA 0.072 4.393 4.320 0.001 0.000 0.194 76 K C -0.533 176.066 176.600 -0.001 0.000 1.027 76 K CA 0.463 56.789 56.287 0.065 0.000 1.075 76 K CB 0.272 32.830 32.500 0.097 0.000 0.845 76 K HN 0.328 nan 8.250 nan 0.000 0.529 77 D N 1.232 121.660 120.400 0.046 0.000 2.716 77 D HA -0.110 4.530 4.640 0.001 0.000 0.239 77 D C -1.224 174.661 176.300 -0.692 0.000 1.125 77 D CA 1.096 54.953 54.000 -0.239 0.000 0.681 77 D CB -0.883 39.802 40.800 -0.191 0.000 1.070 77 D HN 0.073 nan 8.370 nan 0.000 0.432 78 T N 0.147 114.466 114.554 -0.393 0.000 2.886 78 T HA 0.586 4.937 4.350 0.001 0.000 0.292 78 T C -0.476 174.116 174.700 -0.180 0.000 1.012 78 T CA -0.725 61.138 62.100 -0.395 0.000 0.982 78 T CB 2.015 70.696 68.868 -0.311 0.000 1.018 78 T HN 0.133 nan 8.240 nan 0.000 0.451 79 L N 3.087 124.158 121.223 -0.254 0.000 2.344 79 L HA 0.761 5.102 4.340 0.001 0.000 0.272 79 L C -1.599 175.200 176.870 -0.118 0.000 1.035 79 L CA -0.396 54.453 54.840 0.016 0.000 0.807 79 L CB 0.620 42.647 42.059 -0.054 0.000 1.237 79 L HN 0.648 nan 8.230 nan 0.000 0.442 80 Y N 3.345 123.862 120.300 0.362 0.000 2.665 80 Y HA 0.780 5.331 4.550 0.001 0.000 0.336 80 Y C -1.042 175.142 175.900 0.473 0.000 1.085 80 Y CA -0.965 57.366 58.100 0.385 0.000 1.096 80 Y CB 1.820 40.397 38.460 0.194 0.000 1.301 80 Y HN 0.548 nan 8.280 nan 0.000 0.493 81 L N 1.415 122.810 121.223 0.287 0.000 2.588 81 L HA 0.436 4.776 4.340 0.001 0.000 0.263 81 L C -1.830 174.972 176.870 -0.113 0.000 0.935 81 L CA -0.486 54.258 54.840 -0.161 0.000 0.891 81 L CB 2.138 43.555 42.059 -1.070 0.000 1.318 81 L HN 0.700 nan 8.230 nan 0.000 0.409 82 Q N 6.052 125.827 119.800 -0.042 0.000 2.357 82 Q HA 0.631 4.972 4.340 0.001 0.000 0.266 82 Q C -1.117 174.859 176.000 -0.040 0.000 1.021 82 Q CA -0.407 55.375 55.803 -0.035 0.000 0.784 82 Q CB 2.247 30.988 28.738 0.004 0.000 1.243 82 Q HN 0.585 nan 8.270 nan 0.000 0.465 83 I N 1.855 122.367 120.570 -0.097 0.000 2.412 83 I HA 0.417 4.587 4.170 0.001 0.000 0.296 83 I C 0.104 176.157 176.117 -0.108 0.000 0.987 83 I CA -0.542 60.702 61.300 -0.094 0.000 1.180 83 I CB 1.626 39.551 38.000 -0.125 0.000 1.340 83 I HN 0.515 nan 8.210 nan 0.000 0.455 84 S N 3.735 119.353 115.700 -0.136 0.000 2.570 84 S HA 0.557 5.028 4.470 0.001 0.000 0.286 84 S C -0.497 174.029 174.600 -0.124 0.000 1.099 84 S CA -0.966 57.167 58.200 -0.111 0.000 0.913 84 S CB 1.968 65.109 63.200 -0.099 0.000 1.085 84 S HN 0.709 nan 8.310 nan 0.000 0.480 85 K N 0.081 120.429 120.400 -0.087 0.000 3.161 85 K HA -0.130 4.190 4.320 0.001 0.000 0.270 85 K C 0.272 176.829 176.600 -0.072 0.000 1.115 85 K CA 0.560 56.801 56.287 -0.077 0.000 0.789 85 K CB -2.478 29.965 32.500 -0.095 0.000 1.256 85 K HN 1.070 nan 8.250 nan 0.000 0.492 86 V N -0.697 119.184 119.914 -0.054 0.000 2.901 86 V HA 0.241 4.362 4.120 0.001 0.000 0.307 86 V C 0.617 176.706 176.094 -0.009 0.000 1.084 86 V CA 0.268 62.550 62.300 -0.030 0.000 1.184 86 V CB 0.881 32.697 31.823 -0.011 0.000 0.941 86 V HN 0.525 nan 8.190 nan 0.000 0.493 87 R N 2.023 122.529 120.500 0.009 0.000 2.764 87 R HA 0.531 4.872 4.340 0.001 0.000 0.270 87 R C 1.143 177.469 176.300 0.043 0.000 1.014 87 R CA -0.070 56.042 56.100 0.020 0.000 0.904 87 R CB 1.370 31.674 30.300 0.007 0.000 1.236 87 R HN 0.926 nan 8.270 nan 0.000 0.466 88 S N 0.432 116.158 115.700 0.045 0.000 2.413 88 S HA -0.249 4.222 4.470 0.001 0.000 0.237 88 S C 1.048 175.684 174.600 0.060 0.000 1.044 88 S CA 1.948 60.181 58.200 0.055 0.000 1.024 88 S CB -0.315 62.915 63.200 0.049 0.000 0.829 88 S HN 0.733 nan 8.310 nan 0.000 0.475 89 E N 1.533 121.767 120.200 0.058 0.000 2.204 89 E HA 0.012 4.362 4.350 0.001 0.000 0.194 89 E C 0.783 177.443 176.600 0.100 0.000 0.989 89 E CA 1.047 57.489 56.400 0.070 0.000 0.824 89 E CB -0.245 29.495 29.700 0.066 0.000 0.756 89 E HN 0.628 nan 8.360 nan 0.000 0.477 90 D N 0.211 120.680 120.400 0.114 0.000 2.538 90 D HA 0.045 4.686 4.640 0.001 0.000 0.234 90 D C -0.529 175.892 176.300 0.201 0.000 1.191 90 D CA 0.297 54.411 54.000 0.190 0.000 0.828 90 D CB 0.262 41.152 40.800 0.149 0.000 0.981 90 D HN -0.074 nan 8.370 nan 0.000 0.490 91 T N 0.728 115.353 114.554 0.119 0.000 2.842 91 T HA 0.665 5.015 4.350 0.001 0.000 0.308 91 T C -0.064 174.633 174.700 -0.006 0.000 1.041 91 T CA -0.487 61.664 62.100 0.086 0.000 0.964 91 T CB 1.667 70.577 68.868 0.071 0.000 0.972 91 T HN 0.161 nan 8.240 nan 0.000 0.460 92 A N 2.913 125.672 122.820 -0.101 0.000 2.809 92 A HA 0.776 5.097 4.320 0.001 0.000 0.310 92 A C -2.090 175.261 177.584 -0.388 0.000 1.138 92 A CA -0.767 51.111 52.037 -0.264 0.000 0.610 92 A CB 0.452 19.245 19.000 -0.346 0.000 1.432 92 A HN 0.617 nan 8.150 nan 0.000 0.597 93 L N 0.887 121.836 121.223 -0.457 0.000 2.257 93 L HA 0.656 4.997 4.340 0.001 0.000 0.290 93 L C -1.683 174.808 176.870 -0.632 0.000 1.044 93 L CA -0.216 54.347 54.840 -0.461 0.000 0.810 93 L CB 0.182 41.958 42.059 -0.471 0.000 1.193 93 L HN 0.476 nan 8.230 nan 0.000 0.425 94 Y N 5.479 125.681 120.300 -0.164 0.000 2.535 94 Y HA 0.342 4.893 4.550 0.001 0.000 0.349 94 Y C -0.498 175.520 175.900 0.197 0.000 0.992 94 Y CA 0.003 58.101 58.100 -0.004 0.000 1.248 94 Y CB 0.066 38.494 38.460 -0.052 0.000 1.124 94 Y HN 0.440 nan 8.280 nan 0.000 0.520 95 Y N 1.597 122.167 120.300 0.449 0.000 2.304 95 Y HA 0.340 4.891 4.550 0.001 0.000 0.327 95 Y C 0.399 176.527 175.900 0.380 0.000 1.209 95 Y CA -1.222 57.133 58.100 0.424 0.000 1.299 95 Y CB 0.965 39.730 38.460 0.508 0.000 1.249 95 Y HN 0.551 nan 8.280 nan 0.000 0.519 96 c N 3.179 121.940 118.600 0.269 0.000 2.379 96 c HA 0.960 5.530 4.570 0.001 0.000 0.323 96 c C -0.324 173.675 174.090 -0.153 0.000 1.262 96 c CA -0.332 55.815 56.329 -0.303 0.000 1.581 96 c CB -1.001 41.244 42.510 -0.443 0.000 2.221 96 c HN 0.925 nan 8.230 nan 0.000 0.497 97 A N 5.773 128.464 122.820 -0.214 0.000 2.479 97 A HA 0.902 5.223 4.320 0.001 0.000 0.296 97 A C -0.955 176.597 177.584 -0.053 0.000 1.121 97 A CA -0.680 51.257 52.037 -0.166 0.000 0.743 97 A CB 1.305 20.135 19.000 -0.285 0.000 1.323 97 A HN 0.954 nan 8.150 nan 0.000 0.415 98 R N 2.063 122.551 120.500 -0.021 0.000 2.310 98 R HA 0.561 4.902 4.340 0.001 0.000 0.324 98 R C -1.588 174.813 176.300 0.169 0.000 0.955 98 R CA -0.385 55.772 56.100 0.095 0.000 0.830 98 R CB 0.380 30.634 30.300 -0.076 0.000 1.154 98 R HN 0.712 nan 8.270 nan 0.000 0.458 99 L N 4.626 126.023 121.223 0.290 0.000 2.375 99 L HA 0.457 4.798 4.340 0.001 0.000 0.271 99 L C -0.526 176.619 176.870 0.458 0.000 1.107 99 L CA -0.367 54.646 54.840 0.289 0.000 0.806 99 L CB 0.650 42.849 42.059 0.232 0.000 1.146 99 L HN 0.630 nan 8.230 nan 0.000 0.447 100 Y N 1.219 121.461 120.300 -0.096 0.000 2.905 100 Y HA 0.513 5.064 4.550 0.002 0.000 0.322 100 Y C -1.329 173.639 175.900 -1.555 0.000 1.455 100 Y CA -1.036 56.622 58.100 -0.737 0.000 1.083 100 Y CB 1.659 39.902 38.460 -0.363 0.000 1.473 100 Y HN 0.436 nan 8.280 nan 0.000 0.449 101 Y N -1.195 118.105 120.300 -1.667 0.000 2.638 101 Y HA 0.794 5.345 4.550 0.002 0.000 0.335 101 Y C -0.097 175.433 175.900 -0.617 0.000 1.155 101 Y CA -0.863 56.370 58.100 -1.446 0.000 1.046 101 Y CB 0.991 38.421 38.460 -1.716 0.000 1.303 101 Y HN 0.632 nan 8.280 nan 0.000 0.460 102 G N 0.041 108.780 108.800 -0.101 0.000 2.606 102 G HA2 0.025 3.985 3.960 0.001 0.000 0.213 102 G HA3 0.025 3.985 3.960 0.001 0.000 0.213 102 G C 0.189 175.172 174.900 0.137 0.000 2.020 102 G CA -0.003 45.127 45.100 0.051 0.000 0.814 102 G HN 0.613 nan 8.290 nan 0.000 0.685 103 Y N 0.990 121.357 120.300 0.112 0.000 2.293 103 Y HA 0.190 4.741 4.550 0.001 0.000 0.291 103 Y C 2.408 178.255 175.900 -0.088 0.000 1.137 103 Y CA 1.048 59.190 58.100 0.070 0.000 1.202 103 Y CB 0.107 38.664 38.460 0.162 0.000 0.990 103 Y HN 0.457 nan 8.280 nan 0.000 0.537 104 G N -3.529 105.262 108.800 -0.015 0.000 4.080 104 G HA2 -0.105 3.855 3.960 0.001 0.000 0.219 104 G HA3 -0.105 3.855 3.960 0.001 0.000 0.219 104 G C -0.730 173.870 174.900 -0.500 0.000 0.843 104 G CA -0.635 44.186 45.100 -0.465 0.000 0.856 104 G HN 0.112 nan 8.290 nan 0.000 0.616 105 Y N 1.328 121.571 120.300 -0.094 0.000 2.504 105 Y HA 0.542 5.092 4.550 0.001 0.000 0.351 105 Y C 0.573 176.429 175.900 -0.072 0.000 0.988 105 Y CA -1.451 56.642 58.100 -0.012 0.000 1.239 105 Y CB -0.028 38.457 38.460 0.041 0.000 1.128 105 Y HN 0.183 nan 8.280 nan 0.000 0.525 106 W N 4.100 125.297 121.300 -0.171 0.000 2.226 106 W HA 0.194 4.855 4.660 0.001 0.000 0.352 106 W C -0.216 176.181 176.519 -0.204 0.000 1.277 106 W CA 0.052 57.200 57.345 -0.328 0.000 1.305 106 W CB -0.117 29.081 29.460 -0.435 0.000 1.193 106 W HN 0.484 nan 8.180 nan 0.000 0.596 107 Y N -1.590 118.738 120.300 0.046 0.000 2.670 107 Y HA 0.582 5.132 4.550 0.001 0.000 0.334 107 Y C -1.407 174.394 175.900 -0.165 0.000 1.185 107 Y CA -3.494 54.612 58.100 0.011 0.000 1.053 107 Y CB 0.014 38.546 38.460 0.119 0.000 1.298 107 Y HN 0.185 nan 8.280 nan 0.000 0.459 108 F N 2.180 122.355 119.950 0.374 0.000 2.406 108 F HA 0.275 4.803 4.527 0.001 0.000 0.358 108 F C 1.227 177.139 175.800 0.185 0.000 1.161 108 F CA -0.523 57.524 58.000 0.078 0.000 1.185 108 F CB 0.442 39.187 39.000 -0.425 0.000 1.421 108 F HN 0.762 nan 8.300 nan 0.000 0.576 109 D N 2.014 122.633 120.400 0.365 0.000 2.092 109 D HA -0.129 4.512 4.640 0.001 0.000 0.193 109 D C -0.008 176.368 176.300 0.125 0.000 0.994 109 D CA 1.564 55.714 54.000 0.250 0.000 0.828 109 D CB 0.376 41.380 40.800 0.341 0.000 0.963 109 D HN 0.151 nan 8.370 nan 0.000 0.450 110 V N 0.469 120.428 119.914 0.074 0.000 2.524 110 V HA 0.312 4.433 4.120 0.001 0.000 0.297 110 V C -1.184 174.972 176.094 0.103 0.000 1.035 110 V CA -0.913 61.424 62.300 0.063 0.000 0.867 110 V CB 1.383 33.119 31.823 -0.144 0.000 1.004 110 V HN 0.130 nan 8.190 nan 0.000 0.426 111 W N 2.619 123.867 121.300 -0.086 0.000 2.448 111 W HA 0.745 5.406 4.660 0.001 0.000 0.339 111 W C 0.899 177.369 176.519 -0.082 0.000 1.124 111 W CA -0.234 57.054 57.345 -0.094 0.000 1.262 111 W CB 0.955 30.269 29.460 -0.243 0.000 1.251 111 W HN 0.719 nan 8.180 nan 0.000 0.597 112 G N 0.252 109.191 108.800 0.231 0.000 2.525 112 G HA2 0.451 4.412 3.960 0.001 0.000 0.287 112 G HA3 0.451 4.412 3.960 0.001 0.000 0.287 112 G C 0.712 175.759 174.900 0.246 0.000 1.350 112 G CA -0.105 45.094 45.100 0.166 0.000 1.039 112 G HN 0.642 nan 8.290 nan 0.000 0.513 113 A N -1.535 121.401 122.820 0.193 0.000 1.854 113 A HA 0.516 4.837 4.320 0.001 0.000 0.214 113 A C 1.506 179.286 177.584 0.326 0.000 1.192 113 A CA 2.058 54.215 52.037 0.201 0.000 0.611 113 A CB -0.918 18.142 19.000 0.100 0.000 0.832 113 A HN 2.510 nan 8.150 nan 0.000 0.442 114 G N -3.765 105.190 108.800 0.258 0.000 2.381 114 G HA2 0.372 4.333 3.960 0.001 0.000 0.672 114 G HA3 0.372 4.333 3.960 0.001 0.000 0.672 114 G C -0.664 174.275 174.900 0.065 0.000 1.324 114 G CA -0.305 44.876 45.100 0.135 0.000 0.975 114 G HN 0.775 nan 8.290 nan 0.000 0.593 115 T N 0.406 114.986 114.554 0.043 0.000 2.956 115 T HA 0.680 5.031 4.350 0.001 0.000 0.312 115 T C -0.333 174.382 174.700 0.024 0.000 1.151 115 T CA -0.176 61.952 62.100 0.046 0.000 1.024 115 T CB 1.942 70.873 68.868 0.103 0.000 1.140 115 T HN 0.756 nan 8.240 nan 0.000 0.473 116 T N 2.456 116.999 114.554 -0.018 0.000 2.799 116 T HA 0.536 4.887 4.350 0.001 0.000 0.286 116 T C -0.285 174.427 174.700 0.021 0.000 0.973 116 T CA -0.389 61.692 62.100 -0.031 0.000 1.035 116 T CB 0.802 69.619 68.868 -0.084 0.000 0.932 116 T HN 0.320 nan 8.240 nan 0.000 0.469 117 V N 4.389 124.361 119.914 0.098 0.000 2.357 117 V HA 0.359 4.480 4.120 0.001 0.000 0.284 117 V C 0.289 176.421 176.094 0.063 0.000 1.018 117 V CA -0.637 61.730 62.300 0.112 0.000 0.841 117 V CB 1.608 33.582 31.823 0.252 0.000 0.991 117 V HN 0.935 nan 8.190 nan 0.000 0.437 118 T N 4.932 119.490 114.554 0.007 0.000 2.770 118 T HA 0.368 4.719 4.350 0.001 0.000 0.297 118 T C -0.095 174.628 174.700 0.039 0.000 0.997 118 T CA -0.258 61.844 62.100 0.003 0.000 0.949 118 T CB 1.138 69.947 68.868 -0.100 0.000 0.941 118 T HN 0.327 nan 8.240 nan 0.000 0.457 119 V N 4.773 124.727 119.914 0.068 0.000 2.372 119 V HA 0.639 4.760 4.120 0.001 0.000 0.261 119 V C 0.257 176.407 176.094 0.094 0.000 1.055 119 V CA -0.312 62.029 62.300 0.069 0.000 0.930 119 V CB 0.033 31.894 31.823 0.063 0.000 1.031 119 V HN 1.047 nan 8.190 nan 0.000 0.479 120 S N 2.584 118.347 115.700 0.105 0.000 2.606 120 S HA 0.194 4.665 4.470 0.001 0.000 0.290 120 S C -0.102 174.577 174.600 0.132 0.000 1.103 120 S CA -0.485 57.796 58.200 0.135 0.000 0.870 120 S CB 1.425 64.758 63.200 0.222 0.000 1.077 120 S HN 0.379 nan 8.310 nan 0.000 0.448 121 S N 1.664 117.421 115.700 0.095 0.000 2.906 121 S HA 0.447 4.917 4.470 0.001 0.000 0.234 121 S C 1.131 175.778 174.600 0.079 0.000 0.973 121 S CA 0.233 58.477 58.200 0.073 0.000 1.036 121 S CB -1.034 62.191 63.200 0.042 0.000 0.798 121 S HN 1.006 nan 8.310 nan 0.000 0.498 122 A N 1.861 124.765 122.820 0.140 0.000 2.645 122 A HA 0.582 4.903 4.320 0.001 0.000 0.245 122 A C 0.487 178.161 177.584 0.150 0.000 1.758 122 A CA -0.217 51.884 52.037 0.107 0.000 0.850 122 A CB 0.390 19.477 19.000 0.146 0.000 1.656 122 A HN 0.365 nan 8.150 nan 0.000 0.641 123 K N -1.787 118.721 120.400 0.179 0.000 2.508 123 K HA 0.441 4.762 4.320 0.001 0.000 0.260 123 K C -1.408 175.380 176.600 0.313 0.000 0.949 123 K CA -0.429 55.971 56.287 0.188 0.000 0.834 123 K CB 2.007 34.563 32.500 0.093 0.000 1.365 123 K HN 0.577 nan 8.250 nan 0.000 0.437 124 T N 2.176 116.873 114.554 0.238 0.000 2.761 124 T HA 0.209 4.560 4.350 0.001 0.000 0.296 124 T C -0.734 174.108 174.700 0.237 0.000 0.934 124 T CA 0.213 62.467 62.100 0.256 0.000 1.091 124 T CB 0.672 69.634 68.868 0.157 0.000 0.896 124 T HN 0.412 nan 8.240 nan 0.000 0.515 125 T N 6.959 121.700 114.554 0.311 0.000 2.840 125 T HA 0.424 4.775 4.350 0.001 0.000 0.287 125 T C -2.502 172.338 174.700 0.234 0.000 0.991 125 T CA -1.301 60.937 62.100 0.229 0.000 0.964 125 T CB 1.760 70.746 68.868 0.196 0.000 0.954 125 T HN 0.217 nan 8.240 nan 0.000 0.438 126 P HA 0.249 nan 4.420 nan 0.000 0.272 126 P C -2.411 174.911 177.300 0.037 0.000 1.230 126 P CA -1.300 61.879 63.100 0.132 0.000 0.788 126 P CB 0.013 31.772 31.700 0.099 0.000 0.949 127 P HA 0.096 nan 4.420 nan 0.000 0.276 127 P C -0.765 176.500 177.300 -0.058 0.000 1.244 127 P CA -0.032 63.054 63.100 -0.022 0.000 0.801 127 P CB 0.786 32.389 31.700 -0.161 0.000 1.006 128 S N 0.599 116.238 115.700 -0.102 0.000 2.478 128 S HA 0.451 4.921 4.470 0.001 0.000 0.312 128 S C -0.650 173.605 174.600 -0.575 0.000 1.094 128 S CA -0.607 57.427 58.200 -0.276 0.000 1.081 128 S CB 0.216 63.297 63.200 -0.197 0.000 1.007 128 S HN 0.178 nan 8.310 nan 0.000 0.475 129 V N 6.033 125.616 119.914 -0.552 0.000 2.417 129 V HA 0.538 4.658 4.120 0.001 0.000 0.291 129 V C -1.468 174.332 176.094 -0.489 0.000 1.024 129 V CA -0.663 61.342 62.300 -0.493 0.000 0.861 129 V CB 0.976 32.662 31.823 -0.227 0.000 0.985 129 V HN 0.827 nan 8.190 nan 0.000 0.436 130 Y N 4.596 124.916 120.300 0.034 0.000 2.350 130 Y HA 0.582 5.133 4.550 0.001 0.000 0.338 130 Y C -2.502 173.433 175.900 0.057 0.000 0.961 130 Y CA -3.446 54.680 58.100 0.043 0.000 1.100 130 Y CB 1.426 39.911 38.460 0.043 0.000 1.179 130 Y HN 0.441 nan 8.280 nan 0.000 0.454 131 P HA 0.208 nan 4.420 nan 0.000 0.272 131 P C -0.567 176.836 177.300 0.171 0.000 1.223 131 P CA -0.103 63.100 63.100 0.172 0.000 0.784 131 P CB 0.822 32.617 31.700 0.158 0.000 0.923 132 L N 1.340 122.657 121.223 0.156 0.000 2.488 132 L HA 0.477 4.818 4.340 0.001 0.000 0.250 132 L C 0.292 177.195 176.870 0.056 0.000 1.280 132 L CA -0.591 54.316 54.840 0.112 0.000 0.929 132 L CB 0.621 42.752 42.059 0.119 0.000 1.200 132 L HN 0.394 nan 8.230 nan 0.000 0.495 133 A N 2.158 125.024 122.820 0.078 0.000 2.272 133 A HA 0.803 5.124 4.320 0.001 0.000 0.275 133 A C -2.289 175.345 177.584 0.084 0.000 1.096 133 A CA -1.046 51.037 52.037 0.077 0.000 0.822 133 A CB -0.051 19.098 19.000 0.248 0.000 1.088 133 A HN 0.321 nan 8.150 nan 0.000 0.495 134 P HA 0.299 nan 4.420 nan 0.000 0.272 134 P C 0.283 177.637 177.300 0.091 0.000 1.230 134 P CA 0.050 63.205 63.100 0.091 0.000 0.788 134 P CB 0.493 32.266 31.700 0.121 0.000 0.949 135 G N 0.530 109.365 108.800 0.059 0.000 3.458 135 G HA2 0.164 4.125 3.960 0.001 0.000 0.256 135 G HA3 0.164 4.125 3.960 0.001 0.000 0.256 135 G C 0.022 174.948 174.900 0.044 0.000 0.938 135 G CA -0.291 44.837 45.100 0.047 0.000 1.890 135 G HN 0.468 nan 8.290 nan 0.000 0.639 136 S N -0.723 115.011 115.700 0.055 0.000 3.229 136 S HA -0.177 4.293 4.470 0.001 0.000 0.319 136 S C 1.108 175.728 174.600 0.032 0.000 0.897 136 S CA 0.735 58.961 58.200 0.043 0.000 1.333 136 S CB -0.817 62.401 63.200 0.030 0.000 0.914 136 S HN 1.420 nan 8.310 nan 0.000 0.498 137 A N 0.480 123.323 122.820 0.038 0.000 2.959 137 A HA 0.744 5.065 4.320 0.001 0.000 0.280 137 A C 1.262 178.865 177.584 0.031 0.000 0.953 137 A CA 0.372 52.426 52.037 0.028 0.000 1.047 137 A CB -0.084 18.931 19.000 0.024 0.000 1.147 137 A HN 1.261 nan 8.150 nan 0.000 0.489 138 A N -0.098 122.741 122.820 0.033 0.000 2.322 138 A HA 0.009 4.330 4.320 0.001 0.000 0.218 138 A C 1.918 179.517 177.584 0.025 0.000 1.201 138 A CA 1.569 53.626 52.037 0.033 0.000 0.685 138 A CB -0.628 18.383 19.000 0.019 0.000 0.785 138 A HN 1.686 nan 8.150 nan 0.000 0.500 139 A N -0.608 122.225 122.820 0.021 0.000 2.292 139 A HA 0.380 4.700 4.320 0.001 0.000 0.205 139 A C 1.275 178.869 177.584 0.017 0.000 1.243 139 A CA 0.734 52.781 52.037 0.015 0.000 0.783 139 A CB -1.324 17.683 19.000 0.012 0.000 0.760 139 A HN 1.636 nan 8.150 nan 0.000 0.498 140 A N -0.153 122.683 122.820 0.026 0.000 2.600 140 A HA 0.377 4.697 4.320 0.001 0.000 0.244 140 A C 1.042 178.638 177.584 0.020 0.000 1.016 140 A CA 0.508 52.562 52.037 0.030 0.000 0.778 140 A CB -0.450 18.581 19.000 0.051 0.000 0.920 140 A HN 1.504 nan 8.150 nan 0.000 0.513 141 A N 2.601 125.428 122.820 0.013 0.000 2.251 141 A HA 0.500 4.821 4.320 0.001 0.000 0.278 141 A C 1.843 179.433 177.584 0.010 0.000 1.206 141 A CA 0.381 52.423 52.037 0.007 0.000 0.822 141 A CB -0.496 18.505 19.000 0.001 0.000 1.187 141 A HN 2.011 nan 8.150 nan 0.000 0.504 142 S N -0.455 115.249 115.700 0.006 0.000 2.372 142 S HA -0.140 4.330 4.470 0.001 0.000 0.227 142 S C 0.901 175.506 174.600 0.008 0.000 1.044 142 S CA 1.440 59.645 58.200 0.007 0.000 1.050 142 S CB -0.572 62.630 63.200 0.002 0.000 0.901 142 S HN 0.534 nan 8.310 nan 0.000 0.447 143 M N 1.739 121.337 119.600 -0.004 0.000 2.277 143 M HA 0.626 5.107 4.480 0.001 0.000 0.350 143 M C -0.532 175.757 176.300 -0.019 0.000 1.180 143 M CA -0.788 54.500 55.300 -0.019 0.000 1.103 143 M CB 1.154 33.733 32.600 -0.035 0.000 1.577 143 M HN 0.201 nan 8.290 nan 0.000 0.459 144 V N 2.924 122.818 119.914 -0.034 0.000 2.612 144 V HA 0.380 4.500 4.120 0.001 0.000 0.301 144 V C -0.619 175.400 176.094 -0.125 0.000 1.059 144 V CA -0.364 61.912 62.300 -0.041 0.000 0.886 144 V CB 2.197 34.040 31.823 0.033 0.000 1.007 144 V HN 0.927 nan 8.190 nan 0.000 0.426 145 T N 8.501 122.973 114.554 -0.137 0.000 2.738 145 T HA 0.351 4.701 4.350 0.001 0.000 0.293 145 T C 0.793 175.340 174.700 -0.256 0.000 0.913 145 T CA 0.302 62.281 62.100 -0.202 0.000 1.103 145 T CB 0.476 69.259 68.868 -0.142 0.000 0.880 145 T HN 0.534 nan 8.240 nan 0.000 0.526 146 L N 2.617 123.596 121.223 -0.407 0.000 2.338 146 L HA 0.558 4.899 4.340 0.001 0.000 0.202 146 L C 1.245 177.926 176.870 -0.315 0.000 1.208 146 L CA -0.156 54.410 54.840 -0.456 0.000 2.369 146 L CB -0.524 41.113 42.059 -0.703 0.000 2.113 146 L HN 0.856 nan 8.230 nan 0.000 1.047 147 G N 0.130 108.679 108.800 -0.419 0.000 3.439 147 G HA2 -0.149 3.812 3.960 0.001 0.000 0.684 147 G HA3 -0.149 3.812 3.960 0.001 0.000 0.684 147 G C -0.503 174.614 174.900 0.361 0.000 1.005 147 G CA -0.437 44.654 45.100 -0.015 0.000 0.837 147 G HN 0.763 nan 8.290 nan 0.000 0.470 148 c N 3.112 122.156 118.600 0.741 0.000 2.362 148 c HA 0.923 5.494 4.570 0.001 0.000 0.363 148 c C 0.574 174.801 174.090 0.227 0.000 1.220 148 c CA -1.286 55.248 56.329 0.342 0.000 2.379 148 c CB 1.305 43.916 42.510 0.169 0.000 2.351 148 c HN 1.671 nan 8.230 nan 0.000 0.582 149 L N 2.972 124.299 121.223 0.173 0.000 2.322 149 L HA 0.758 5.099 4.340 0.001 0.000 0.281 149 L C -0.577 176.340 176.870 0.080 0.000 1.014 149 L CA -0.140 54.799 54.840 0.165 0.000 0.815 149 L CB 1.659 43.854 42.059 0.226 0.000 1.247 149 L HN 0.750 nan 8.230 nan 0.000 0.421 150 V N 5.271 125.235 119.914 0.084 0.000 2.378 150 V HA 0.593 4.714 4.120 0.001 0.000 0.288 150 V C -0.323 175.850 176.094 0.131 0.000 1.016 150 V CA -0.646 61.683 62.300 0.048 0.000 0.840 150 V CB 1.016 32.892 31.823 0.087 0.000 0.994 150 V HN 0.867 nan 8.190 nan 0.000 0.431 151 K N 2.553 122.988 120.400 0.060 0.000 2.482 151 K HA 0.798 5.119 4.320 0.001 0.000 0.257 151 K C 0.246 176.868 176.600 0.037 0.000 0.969 151 K CA -0.241 56.088 56.287 0.071 0.000 0.842 151 K CB 2.299 34.893 32.500 0.157 0.000 1.359 151 K HN 1.219 nan 8.250 nan 0.000 0.441 152 G N 1.622 110.397 108.800 -0.042 0.000 2.291 152 G HA2 -0.225 3.736 3.960 0.001 0.000 0.271 152 G HA3 -0.225 3.736 3.960 0.001 0.000 0.271 152 G C -0.919 173.998 174.900 0.029 0.000 1.099 152 G CA 0.733 45.821 45.100 -0.020 0.000 0.919 152 G HN 0.844 nan 8.290 nan 0.000 0.496 153 Y N -2.160 118.165 120.300 0.042 0.000 2.605 153 Y HA 0.904 5.455 4.550 0.002 0.000 0.343 153 Y C -0.825 175.235 175.900 0.266 0.000 1.036 153 Y CA -3.714 54.379 58.100 -0.012 0.000 1.065 153 Y CB 1.491 39.742 38.460 -0.347 0.000 1.288 153 Y HN 0.617 nan 8.280 nan 0.000 0.481 154 F N 2.971 123.148 119.950 0.378 0.000 2.669 154 F HA 0.622 5.150 4.527 0.002 0.000 0.315 154 F C -3.076 173.028 175.800 0.507 0.000 1.109 154 F CA -1.893 56.381 58.000 0.457 0.000 1.028 154 F CB 2.181 41.331 39.000 0.250 0.000 1.287 154 F HN 0.488 nan 8.300 nan 0.000 0.452 155 P HA 0.255 nan 4.420 nan 0.000 0.310 155 P C -0.898 176.435 177.300 0.056 0.000 1.309 155 P CA -0.240 62.504 63.100 -0.594 0.000 0.769 155 P CB 1.207 32.415 31.700 -0.821 0.000 1.327 156 E N 0.146 120.239 120.200 -0.179 0.000 2.371 156 E HA 0.281 4.632 4.350 0.001 0.000 0.257 156 E C -1.824 174.694 176.600 -0.136 0.000 1.134 156 E CA -1.032 55.242 56.400 -0.211 0.000 0.919 156 E CB 0.145 29.535 29.700 -0.516 0.000 1.025 156 E HN 0.427 nan 8.360 nan 0.000 0.438 157 P HA 0.327 nan 4.420 nan 0.000 0.291 157 P C -0.939 176.268 177.300 -0.154 0.000 1.304 157 P CA -0.598 62.423 63.100 -0.132 0.000 0.929 157 P CB 1.603 33.232 31.700 -0.118 0.000 1.317 158 V N -3.091 116.664 119.914 -0.264 0.000 3.019 158 V HA 0.919 5.040 4.120 0.001 0.000 0.317 158 V C -0.311 175.675 176.094 -0.180 0.000 1.094 158 V CA -0.728 61.385 62.300 -0.312 0.000 1.000 158 V CB 1.195 32.645 31.823 -0.622 0.000 1.060 158 V HN 0.790 nan 8.190 nan 0.000 0.443 159 T N -0.495 113.967 114.554 -0.154 0.000 2.861 159 T HA 0.805 5.156 4.350 0.001 0.000 0.287 159 T C -0.845 173.774 174.700 -0.135 0.000 1.003 159 T CA -0.671 61.360 62.100 -0.114 0.000 0.977 159 T CB 1.484 70.299 68.868 -0.089 0.000 0.996 159 T HN 0.868 nan 8.240 nan 0.000 0.448 160 V N 3.149 122.990 119.914 -0.122 0.000 2.588 160 V HA 0.822 4.942 4.120 0.001 0.000 0.304 160 V C 0.283 176.271 176.094 -0.177 0.000 1.042 160 V CA -0.590 61.596 62.300 -0.192 0.000 0.877 160 V CB 1.909 33.621 31.823 -0.186 0.000 0.996 160 V HN 1.325 nan 8.190 nan 0.000 0.425 161 T N 0.104 114.493 114.554 -0.275 0.000 2.887 161 T HA 0.755 5.106 4.350 0.001 0.000 0.292 161 T C -1.546 172.943 174.700 -0.352 0.000 1.087 161 T CA -0.764 61.239 62.100 -0.162 0.000 1.009 161 T CB 1.955 70.780 68.868 -0.071 0.000 1.203 161 T HN 0.445 nan 8.240 nan 0.000 0.518 162 W N 0.695 121.981 121.300 -0.024 0.000 2.739 162 W HA 0.586 5.247 4.660 0.001 0.000 0.331 162 W C 0.118 176.626 176.519 -0.020 0.000 1.049 162 W CA -0.541 56.788 57.345 -0.027 0.000 1.234 162 W CB 0.966 30.402 29.460 -0.041 0.000 1.404 162 W HN 0.805 nan 8.180 nan 0.000 0.477 163 N N 1.931 120.738 118.700 0.180 0.000 2.721 163 N HA -0.233 4.508 4.740 0.001 0.000 0.249 163 N C -0.026 175.524 175.510 0.067 0.000 1.072 163 N CA 1.755 54.873 53.050 0.113 0.000 0.710 163 N CB -1.497 37.063 38.487 0.122 0.000 0.993 163 N HN 0.572 nan 8.380 nan 0.000 0.547 164 S N -2.387 113.333 115.700 0.032 0.000 3.783 164 S HA -0.148 4.323 4.470 0.001 0.000 0.360 164 S C 1.364 175.978 174.600 0.024 0.000 1.006 164 S CA 1.702 59.908 58.200 0.010 0.000 1.115 164 S CB -1.654 61.551 63.200 0.009 0.000 0.893 164 S HN 1.403 nan 8.310 nan 0.000 0.475 165 G N 0.187 109.014 108.800 0.045 0.000 2.238 165 G HA2 -0.441 3.520 3.960 0.001 0.000 0.270 165 G HA3 -0.441 3.520 3.960 0.001 0.000 0.270 165 G C 1.232 176.163 174.900 0.051 0.000 0.977 165 G CA 1.536 46.667 45.100 0.052 0.000 0.639 165 G HN 1.793 nan 8.290 nan 0.000 0.544 166 S N -0.759 114.970 115.700 0.049 0.000 2.382 166 S HA 0.104 4.574 4.470 0.001 0.000 0.228 166 S C 1.432 176.061 174.600 0.047 0.000 1.027 166 S CA 1.440 59.664 58.200 0.041 0.000 0.991 166 S CB -0.027 63.197 63.200 0.040 0.000 0.823 166 S HN 1.175 nan 8.310 nan 0.000 0.469 167 L N 1.782 123.049 121.223 0.073 0.000 2.422 167 L HA 0.675 5.016 4.340 0.001 0.000 0.256 167 L C 0.960 177.875 176.870 0.075 0.000 1.202 167 L CA -0.426 54.454 54.840 0.067 0.000 1.119 167 L CB -0.414 41.701 42.059 0.094 0.000 1.383 167 L HN 0.271 nan 8.230 nan 0.000 0.411 168 A N 3.245 126.093 122.820 0.046 0.000 1.871 168 A HA 0.492 4.813 4.320 0.001 0.000 0.211 168 A C 1.343 178.940 177.584 0.022 0.000 1.207 168 A CA 0.583 52.647 52.037 0.044 0.000 0.620 168 A CB -0.526 18.492 19.000 0.030 0.000 0.860 168 A HN 0.672 nan 8.150 nan 0.000 0.450 169 A N -0.536 122.285 122.820 0.002 0.000 2.511 169 A HA 0.451 4.772 4.320 0.001 0.000 0.242 169 A C 1.284 178.841 177.584 -0.045 0.000 1.069 169 A CA 0.470 52.499 52.037 -0.013 0.000 0.763 169 A CB -0.932 18.059 19.000 -0.015 0.000 1.001 169 A HN 2.182 nan 8.150 nan 0.000 0.498 170 G N 0.629 109.403 108.800 -0.044 0.000 2.326 170 G HA2 0.060 4.020 3.960 0.001 0.000 0.286 170 G HA3 0.060 4.020 3.960 0.001 0.000 0.286 170 G C -0.289 174.497 174.900 -0.190 0.000 1.096 170 G CA 0.113 45.141 45.100 -0.119 0.000 1.003 170 G HN 1.555 nan 8.290 nan 0.000 0.503 171 V N 0.877 120.747 119.914 -0.072 0.000 2.709 171 V HA 0.633 4.754 4.120 0.001 0.000 0.308 171 V C -0.102 176.101 176.094 0.181 0.000 1.062 171 V CA -0.926 61.347 62.300 -0.045 0.000 0.901 171 V CB 2.106 33.970 31.823 0.067 0.000 1.003 171 V HN 0.516 nan 8.190 nan 0.000 0.425 172 H N 1.600 120.615 119.070 -0.092 0.000 2.689 172 H HA 0.574 5.130 4.556 0.001 0.000 0.346 172 H C -0.908 174.258 175.328 -0.269 0.000 1.037 172 H CA -0.655 55.237 56.048 -0.259 0.000 1.234 172 H CB 2.281 31.820 29.762 -0.373 0.000 1.572 172 H HN 0.579 nan 8.280 nan 0.000 0.524 173 T N 4.107 118.534 114.554 -0.211 0.000 2.812 173 T HA 0.299 4.650 4.350 0.001 0.000 0.282 173 T C -0.444 174.092 174.700 -0.273 0.000 0.990 173 T CA -0.660 61.393 62.100 -0.077 0.000 0.960 173 T CB 0.576 69.461 68.868 0.029 0.000 0.948 173 T HN 0.220 nan 8.240 nan 0.000 0.438 174 F N 2.895 122.905 119.950 0.099 0.000 2.379 174 F HA 0.462 4.990 4.527 0.002 0.000 0.332 174 F C -1.893 173.947 175.800 0.068 0.000 1.096 174 F CA -2.616 55.428 58.000 0.073 0.000 1.105 174 F CB 0.325 39.372 39.000 0.079 0.000 1.189 174 F HN 0.306 nan 8.300 nan 0.000 0.515 175 P HA 0.139 nan 4.420 nan 0.000 0.268 175 P C -0.790 176.616 177.300 0.176 0.000 1.204 175 P CA -0.127 63.057 63.100 0.140 0.000 0.768 175 P CB 0.527 32.292 31.700 0.109 0.000 0.842 176 A N 2.884 125.803 122.820 0.166 0.000 2.313 176 A HA 0.530 4.851 4.320 0.001 0.000 0.261 176 A C 0.026 177.753 177.584 0.239 0.000 1.090 176 A CA -0.188 51.976 52.037 0.212 0.000 0.807 176 A CB 0.148 19.293 19.000 0.242 0.000 1.055 176 A HN 0.461 nan 8.150 nan 0.000 0.492 177 V N -0.726 119.330 119.914 0.237 0.000 2.823 177 V HA 0.679 4.799 4.120 0.001 0.000 0.312 177 V C -0.390 175.776 176.094 0.120 0.000 1.072 177 V CA -1.216 61.191 62.300 0.179 0.000 0.937 177 V CB 1.312 33.188 31.823 0.088 0.000 1.013 177 V HN 0.834 nan 8.190 nan 0.000 0.430 178 L N 2.636 123.847 121.223 -0.020 0.000 2.426 178 L HA 0.509 4.849 4.340 0.001 0.000 0.271 178 L C 0.346 177.091 176.870 -0.208 0.000 1.169 178 L CA 0.601 55.247 54.840 -0.322 0.000 0.836 178 L CB 0.901 42.760 42.059 -0.333 0.000 1.112 178 L HN 1.018 nan 8.230 nan 0.000 0.465 179 Q N 3.844 123.486 119.800 -0.264 0.000 2.628 179 Q HA 0.503 4.844 4.340 0.001 0.000 0.397 179 Q C 0.283 176.174 176.000 -0.181 0.000 0.916 179 Q CA 0.319 56.018 55.803 -0.172 0.000 1.071 179 Q CB -0.135 28.520 28.738 -0.138 0.000 1.367 179 Q HN 0.780 nan 8.270 nan 0.000 0.404 180 A N 0.225 122.936 122.820 -0.182 0.000 2.715 180 A HA -0.042 4.279 4.320 0.001 0.000 0.301 180 A C 1.025 178.485 177.584 -0.207 0.000 1.515 180 A CA 1.651 53.588 52.037 -0.166 0.000 0.816 180 A CB -1.598 17.334 19.000 -0.113 0.000 1.004 180 A HN 1.380 nan 8.150 nan 0.000 0.483 181 A N -3.549 119.091 122.820 -0.301 0.000 3.466 181 A HA 0.319 4.640 4.320 0.001 0.000 0.210 181 A C 0.171 177.465 177.584 -0.484 0.000 1.470 181 A CA 0.559 52.367 52.037 -0.381 0.000 1.225 181 A CB -0.389 18.463 19.000 -0.246 0.000 0.828 181 A HN 1.182 nan 8.150 nan 0.000 0.401 182 L N -0.833 120.194 121.223 -0.327 0.000 2.283 182 L HA 0.742 5.083 4.340 0.001 0.000 0.259 182 L C -0.558 176.133 176.870 -0.299 0.000 1.027 182 L CA -1.119 53.585 54.840 -0.227 0.000 0.828 182 L CB 1.485 43.463 42.059 -0.135 0.000 1.380 182 L HN 0.337 nan 8.230 nan 0.000 0.425 183 Y N -0.914 119.159 120.300 -0.380 0.000 2.528 183 Y HA 0.619 5.170 4.550 0.002 0.000 0.335 183 Y C 0.084 175.574 175.900 -0.683 0.000 1.093 183 Y CA -0.388 57.420 58.100 -0.488 0.000 1.134 183 Y CB 2.464 40.611 38.460 -0.522 0.000 1.253 183 Y HN 0.393 nan 8.280 nan 0.000 0.478 184 T N 3.294 117.776 114.554 -0.120 0.000 2.923 184 T HA 0.712 5.063 4.350 0.001 0.000 0.311 184 T C -1.835 172.943 174.700 0.130 0.000 1.183 184 T CA -0.677 61.411 62.100 -0.020 0.000 1.020 184 T CB 1.569 70.442 68.868 0.008 0.000 1.165 184 T HN 0.495 nan 8.240 nan 0.000 0.482 185 L N -0.390 120.948 121.223 0.192 0.000 2.869 185 L HA 0.972 5.313 4.340 0.001 0.000 0.265 185 L C -0.743 176.252 176.870 0.207 0.000 1.011 185 L CA -0.971 53.996 54.840 0.213 0.000 0.913 185 L CB 1.188 43.396 42.059 0.249 0.000 1.490 185 L HN 0.715 nan 8.230 nan 0.000 0.410 186 S N -0.762 115.084 115.700 0.244 0.000 2.651 186 S HA 0.942 5.413 4.470 0.001 0.000 0.279 186 S C -0.784 174.056 174.600 0.400 0.000 1.148 186 S CA -0.282 58.070 58.200 0.253 0.000 0.837 186 S CB 1.545 64.859 63.200 0.190 0.000 1.138 186 S HN 1.233 nan 8.310 nan 0.000 0.478 187 S N 0.252 116.203 115.700 0.418 0.000 2.568 187 S HA 0.857 5.328 4.470 0.001 0.000 0.293 187 S C -0.829 174.075 174.600 0.508 0.000 1.089 187 S CA -0.326 58.190 58.200 0.526 0.000 0.945 187 S CB 1.403 64.953 63.200 0.583 0.000 1.077 187 S HN 1.445 nan 8.310 nan 0.000 0.485 188 S N 1.176 117.074 115.700 0.330 0.000 2.568 188 S HA 0.788 5.259 4.470 0.001 0.000 0.293 188 S C -1.119 173.280 174.600 -0.335 0.000 1.089 188 S CA -0.741 57.469 58.200 0.017 0.000 0.945 188 S CB 1.563 64.826 63.200 0.104 0.000 1.077 188 S HN 1.128 nan 8.310 nan 0.000 0.485 189 V N 2.602 122.159 119.914 -0.595 0.000 2.558 189 V HA 0.375 4.496 4.120 0.001 0.000 0.261 189 V C -0.217 175.584 176.094 -0.490 0.000 0.958 189 V CA -0.216 61.664 62.300 -0.701 0.000 0.852 189 V CB 0.589 31.638 31.823 -1.291 0.000 1.067 189 V HN 1.128 nan 8.190 nan 0.000 0.468 190 T N 5.452 119.793 114.554 -0.355 0.000 2.923 190 T HA 0.372 4.723 4.350 0.001 0.000 0.304 190 T C -0.047 174.520 174.700 -0.221 0.000 1.044 190 T CA 1.199 63.148 62.100 -0.251 0.000 1.141 190 T CB 0.598 69.344 68.868 -0.203 0.000 1.023 190 T HN 1.366 nan 8.240 nan 0.000 0.533 191 V N 1.257 121.072 119.914 -0.164 0.000 3.242 191 V HA 0.617 4.738 4.120 0.001 0.000 0.298 191 V C -3.199 172.869 176.094 -0.044 0.000 1.352 191 V CA -2.930 59.303 62.300 -0.111 0.000 1.052 191 V CB 1.814 33.557 31.823 -0.133 0.000 1.101 191 V HN 0.454 nan 8.190 nan 0.000 0.446 192 P HA 0.365 nan 4.420 nan 0.000 0.276 192 P C 0.647 177.982 177.300 0.058 0.000 1.243 192 P CA 0.188 63.297 63.100 0.016 0.000 0.768 192 P CB 1.264 32.972 31.700 0.014 0.000 0.856 193 S N 1.684 117.423 115.700 0.064 0.000 2.442 193 S HA -0.144 4.327 4.470 0.001 0.000 0.236 193 S C 1.784 176.437 174.600 0.087 0.000 1.007 193 S CA 1.683 59.946 58.200 0.105 0.000 0.965 193 S CB -0.684 62.563 63.200 0.078 0.000 0.773 193 S HN 0.635 nan 8.310 nan 0.000 0.504 194 S N 0.426 116.159 115.700 0.055 0.000 2.507 194 S HA 0.071 4.542 4.470 0.001 0.000 0.235 194 S C 1.630 176.261 174.600 0.052 0.000 0.988 194 S CA 0.936 59.159 58.200 0.038 0.000 0.944 194 S CB -0.166 63.049 63.200 0.024 0.000 0.762 194 S HN 0.339 nan 8.310 nan 0.000 0.526 195 S N -0.730 115.022 115.700 0.087 0.000 2.492 195 S HA 0.283 4.753 4.470 0.001 0.000 0.218 195 S C -0.354 174.364 174.600 0.197 0.000 1.016 195 S CA -0.568 57.697 58.200 0.108 0.000 0.916 195 S CB 0.004 63.257 63.200 0.089 0.000 0.791 195 S HN 0.746 nan 8.310 nan 0.000 0.513 196 W N 1.855 123.149 121.300 -0.011 0.000 2.785 196 W HA 0.531 5.191 4.660 0.001 0.000 0.333 196 W C -2.983 173.534 176.519 -0.004 0.000 1.062 196 W CA -2.104 55.238 57.345 -0.005 0.000 1.233 196 W CB 1.670 31.122 29.460 -0.013 0.000 1.413 196 W HN -0.086 nan 8.180 nan 0.000 0.489 197 P HA 0.001 nan 4.420 nan 0.000 0.253 197 P C 1.179 178.325 177.300 -0.256 0.000 1.459 197 P CA 0.601 63.210 63.100 -0.818 0.000 0.908 197 P CB 0.214 31.320 31.700 -0.990 0.000 1.470 198 S N -1.444 114.195 115.700 -0.102 0.000 2.507 198 S HA -0.057 4.413 4.470 0.001 0.000 0.235 198 S C 0.636 175.246 174.600 0.018 0.000 0.988 198 S CA 0.532 58.712 58.200 -0.034 0.000 0.944 198 S CB -0.469 62.727 63.200 -0.006 0.000 0.762 198 S HN 0.199 nan 8.310 nan 0.000 0.526 199 E N -0.087 120.158 120.200 0.075 0.000 2.429 199 E HA 0.343 4.693 4.350 0.001 0.000 0.276 199 E C -1.153 175.565 176.600 0.198 0.000 0.953 199 E CA -0.854 55.614 56.400 0.114 0.000 0.787 199 E CB 1.414 31.182 29.700 0.113 0.000 1.307 199 E HN 0.009 nan 8.360 nan 0.000 0.458 200 T N 0.666 115.317 114.554 0.162 0.000 2.856 200 T HA 0.242 4.593 4.350 0.001 0.000 0.306 200 T C -0.235 174.602 174.700 0.228 0.000 1.062 200 T CA -0.125 62.091 62.100 0.194 0.000 1.083 200 T CB 0.457 69.402 68.868 0.128 0.000 0.984 200 T HN 0.146 nan 8.240 nan 0.000 0.542 201 V N 2.866 122.927 119.914 0.244 0.000 2.555 201 V HA 0.317 4.438 4.120 0.001 0.000 0.283 201 V C -0.347 175.881 176.094 0.224 0.000 1.020 201 V CA -0.753 61.663 62.300 0.194 0.000 0.883 201 V CB 1.857 33.699 31.823 0.032 0.000 1.030 201 V HN 1.028 nan 8.190 nan 0.000 0.448 202 T N 3.439 118.120 114.554 0.210 0.000 2.807 202 T HA 0.391 4.742 4.350 0.001 0.000 0.279 202 T C -0.092 174.631 174.700 0.038 0.000 0.993 202 T CA -0.422 61.754 62.100 0.126 0.000 0.970 202 T CB 1.320 70.221 68.868 0.056 0.000 0.950 202 T HN 0.869 nan 8.240 nan 0.000 0.441 203 c N 3.262 121.711 118.600 -0.251 0.000 2.307 203 c HA 0.677 5.247 4.570 0.001 0.000 0.340 203 c C -0.040 173.745 174.090 -0.507 0.000 1.275 203 c CA -1.323 54.445 56.329 -0.935 0.000 1.811 203 c CB -1.413 40.069 42.510 -1.713 0.000 2.372 203 c HN 0.858 nan 8.230 nan 0.000 0.531 204 N N 2.929 121.364 118.700 -0.441 0.000 2.485 204 N HA 0.505 5.246 4.740 0.001 0.000 0.243 204 N C -0.666 174.684 175.510 -0.266 0.000 0.987 204 N CA -0.479 52.415 53.050 -0.260 0.000 0.940 204 N CB 1.355 39.744 38.487 -0.164 0.000 1.122 204 N HN 0.624 nan 8.380 nan 0.000 0.509 205 V N 0.882 120.657 119.914 -0.232 0.000 2.567 205 V HA 0.807 4.928 4.120 0.001 0.000 0.289 205 V C 0.240 176.243 176.094 -0.151 0.000 1.049 205 V CA -0.723 61.453 62.300 -0.207 0.000 0.969 205 V CB 1.099 32.800 31.823 -0.204 0.000 0.995 205 V HN 0.793 nan 8.190 nan 0.000 0.471 206 A N 3.027 125.760 122.820 -0.145 0.000 2.422 206 A HA 0.699 5.020 4.320 0.001 0.000 0.302 206 A C -0.909 176.629 177.584 -0.078 0.000 1.041 206 A CA -0.514 51.465 52.037 -0.098 0.000 0.708 206 A CB 1.227 20.174 19.000 -0.089 0.000 1.257 206 A HN 0.982 nan 8.150 nan 0.000 0.414 207 H N 3.671 122.635 119.070 -0.177 0.000 2.991 207 H HA 0.291 4.848 4.556 0.001 0.000 0.304 207 H C -2.356 172.898 175.328 -0.124 0.000 1.040 207 H CA -1.927 54.003 56.048 -0.197 0.000 1.410 207 H CB 1.997 31.645 29.762 -0.189 0.000 1.529 207 H HN 0.375 nan 8.280 nan 0.000 0.509 208 P HA -0.148 nan 4.420 nan 0.000 0.215 208 P C 1.398 178.514 177.300 -0.305 0.000 1.153 208 P CA 1.848 64.822 63.100 -0.211 0.000 0.853 208 P CB 0.271 31.878 31.700 -0.157 0.000 0.788 209 A N 0.396 122.893 122.820 -0.538 0.000 1.852 209 A HA -0.257 4.064 4.320 0.001 0.000 0.217 209 A C 2.172 179.564 177.584 -0.320 0.000 1.215 209 A CA 3.064 54.819 52.037 -0.470 0.000 0.641 209 A CB -1.807 16.811 19.000 -0.636 0.000 0.838 209 A HN 0.353 nan 8.150 nan 0.000 0.450 210 S N -0.579 114.900 115.700 -0.367 0.000 2.720 210 S HA 0.216 4.686 4.470 0.001 0.000 0.222 210 S C 0.564 175.151 174.600 -0.021 0.000 0.958 210 S CA 0.699 58.875 58.200 -0.039 0.000 0.943 210 S CB -0.706 62.622 63.200 0.212 0.000 0.779 210 S HN 0.988 nan 8.310 nan 0.000 0.526 211 S N 0.891 116.545 115.700 -0.077 0.000 3.427 211 S HA -0.147 4.324 4.470 0.001 0.000 0.373 211 S C 0.171 174.764 174.600 -0.012 0.000 0.973 211 S CA 0.986 59.160 58.200 -0.044 0.000 1.218 211 S CB -2.269 60.913 63.200 -0.031 0.000 0.912 211 S HN 0.757 nan 8.310 nan 0.000 0.483 212 T N 1.627 116.186 114.554 0.008 0.000 2.885 212 T HA 0.600 4.951 4.350 0.001 0.000 0.285 212 T C -0.076 174.622 174.700 -0.003 0.000 1.019 212 T CA -0.732 61.380 62.100 0.020 0.000 1.010 212 T CB 1.677 70.580 68.868 0.059 0.000 1.022 212 T HN 0.214 nan 8.240 nan 0.000 0.466 213 K N 1.787 122.176 120.400 -0.018 0.000 2.578 213 K HA 0.588 4.909 4.320 0.001 0.000 0.250 213 K C -1.572 175.000 176.600 -0.046 0.000 0.955 213 K CA -0.634 55.630 56.287 -0.039 0.000 0.825 213 K CB 2.182 34.660 32.500 -0.037 0.000 1.151 213 K HN 0.280 nan 8.250 nan 0.000 0.432 214 V N 3.369 123.241 119.914 -0.070 0.000 2.349 214 V HA 0.188 4.308 4.120 0.001 0.000 0.284 214 V C -0.878 175.159 176.094 -0.096 0.000 1.014 214 V CA -0.833 61.421 62.300 -0.076 0.000 0.826 214 V CB 1.352 33.120 31.823 -0.092 0.000 1.009 214 V HN 0.682 nan 8.190 nan 0.000 0.431 215 D N 4.294 124.650 120.400 -0.072 0.000 2.443 215 D HA 0.259 4.900 4.640 0.001 0.000 0.221 215 D C -0.037 176.232 176.300 -0.052 0.000 1.097 215 D CA -0.438 53.516 54.000 -0.077 0.000 0.865 215 D CB 1.877 42.646 40.800 -0.050 0.000 1.034 215 D HN 0.297 nan 8.370 nan 0.000 0.511 216 K N 2.332 122.688 120.400 -0.073 0.000 2.268 216 K HA 0.124 4.444 4.320 0.001 0.000 0.276 216 K C -0.263 176.352 176.600 0.025 0.000 1.080 216 K CA -0.684 55.589 56.287 -0.023 0.000 0.910 216 K CB 0.611 33.088 32.500 -0.038 0.000 1.163 216 K HN 0.045 nan 8.250 nan 0.000 0.465 217 K N 5.901 126.340 120.400 0.065 0.000 2.349 217 K HA 0.123 4.444 4.320 0.001 0.000 0.288 217 K C -0.196 176.502 176.600 0.163 0.000 1.058 217 K CA -0.557 55.801 56.287 0.119 0.000 0.953 217 K CB 0.396 32.966 32.500 0.117 0.000 0.997 217 K HN 0.532 nan 8.250 nan 0.000 0.477 218 I N 5.960 126.655 120.570 0.209 0.000 2.671 218 I HA -0.046 4.125 4.170 0.001 0.000 0.285 218 I C -0.118 176.207 176.117 0.347 0.000 1.148 218 I CA 0.154 61.589 61.300 0.225 0.000 1.386 218 I CB -0.093 37.966 38.000 0.099 0.000 1.406 218 I HN 0.302 nan 8.210 nan 0.000 0.540 219 V N 9.125 129.211 119.914 0.286 0.000 2.348 219 V HA 0.253 4.374 4.120 0.001 0.000 0.270 219 V C -1.882 174.407 176.094 0.325 0.000 1.037 219 V CA -1.729 60.740 62.300 0.282 0.000 0.872 219 V CB 0.981 32.905 31.823 0.169 0.000 1.002 219 V HN 0.597 nan 8.190 nan 0.000 0.464 220 P HA 0.119 nan 4.420 nan 0.000 0.264 220 P C 0.151 177.533 177.300 0.137 0.000 1.229 220 P CA -0.357 62.920 63.100 0.295 0.000 0.780 220 P CB 0.299 31.917 31.700 -0.137 0.000 0.808 221 R N 2.534 123.121 120.500 0.146 0.000 2.587 221 R HA 0.254 4.594 4.340 0.001 0.000 0.268 221 R C 0.585 176.915 176.300 0.049 0.000 0.978 221 R CA -0.402 55.750 56.100 0.087 0.000 1.097 221 R CB -0.374 29.974 30.300 0.079 0.000 0.917 221 R HN 0.427 nan 8.270 nan 0.000 0.414 222 A N 0.000 122.841 122.820 0.035 0.000 2.254 222 A HA 0.000 4.321 4.320 0.001 0.000 0.244 222 A CA 0.000 52.047 52.037 0.017 0.000 0.836 222 A CB 0.000 19.010 19.000 0.016 0.000 0.831 222 A HN 0.000 nan 8.150 nan 0.000 0.486