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 1ots_1_C 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 0.000 176.107 176.094 0.022 0.000 1.182 2 V CA 0.000 62.309 62.300 0.015 0.000 1.235 2 V CB 0.000 31.705 31.823 -0.197 0.000 1.184 3 R N 3.754 124.321 120.500 0.112 0.000 2.621 3 R HA 0.847 5.191 4.340 0.007 0.000 0.292 3 R C -1.680 174.698 176.300 0.129 0.000 0.969 3 R CA -0.953 55.201 56.100 0.089 0.000 0.887 3 R CB 2.245 32.588 30.300 0.072 0.000 1.180 3 R HN 0.888 nan 8.270 nan 0.000 0.450 4 L N 5.360 126.637 121.223 0.091 0.000 2.342 4 L HA 0.428 4.773 4.340 0.007 0.000 0.276 4 L C -0.835 176.082 176.870 0.078 0.000 0.997 4 L CA -0.682 54.211 54.840 0.088 0.000 0.838 4 L CB 1.754 43.852 42.059 0.065 0.000 1.224 4 L HN 0.344 nan 8.230 nan 0.000 0.416 5 L N 5.845 127.105 121.223 0.062 0.000 2.324 5 L HA 0.420 4.764 4.340 0.007 0.000 0.274 5 L C -0.301 176.614 176.870 0.075 0.000 1.012 5 L CA -0.259 54.622 54.840 0.067 0.000 0.859 5 L CB 1.376 43.465 42.059 0.050 0.000 1.224 5 L HN 0.625 nan 8.230 nan 0.000 0.429 6 E N 3.352 123.620 120.200 0.115 0.000 2.216 6 E HA 0.520 4.874 4.350 0.007 0.000 0.279 6 E C -0.801 175.898 176.600 0.166 0.000 0.997 6 E CA -0.442 56.064 56.400 0.177 0.000 0.817 6 E CB 2.064 31.931 29.700 0.278 0.000 1.096 6 E HN 0.512 nan 8.360 nan 0.000 0.393 7 S N 0.628 116.427 115.700 0.165 0.000 2.851 7 S HA 0.782 5.256 4.470 0.007 0.000 0.317 7 S C 0.882 175.542 174.600 0.101 0.000 1.144 7 S CA -0.220 58.047 58.200 0.112 0.000 0.862 7 S CB 1.265 64.514 63.200 0.081 0.000 1.259 7 S HN 1.100 nan 8.310 nan 0.000 0.564 8 G N -0.455 108.379 108.800 0.056 0.000 2.258 8 G HA2 -0.058 3.906 3.960 0.007 0.000 0.233 8 G HA3 -0.058 3.906 3.960 0.007 0.000 0.233 8 G C 0.804 175.698 174.900 -0.011 0.000 1.006 8 G CA 0.298 45.413 45.100 0.024 0.000 0.620 8 G HN 1.534 nan 8.290 nan 0.000 0.511 9 G N -0.151 108.648 108.800 -0.002 0.000 2.744 9 G HA2 0.623 4.588 3.960 0.007 0.000 0.257 9 G HA3 0.623 4.588 3.960 0.007 0.000 0.257 9 G C 0.931 175.824 174.900 -0.012 0.000 1.244 9 G CA 1.669 46.758 45.100 -0.018 0.000 0.916 9 G HN 2.069 nan 8.290 nan 0.000 0.564 10 G N -1.764 107.033 108.800 -0.006 0.000 2.278 10 G HA2 0.373 4.337 3.960 0.007 0.000 0.265 10 G HA3 0.373 4.337 3.960 0.007 0.000 0.265 10 G C -1.347 173.560 174.900 0.012 0.000 1.329 10 G CA -0.216 44.881 45.100 -0.005 0.000 1.017 10 G HN 1.341 nan 8.290 nan 0.000 0.472 11 L N 1.102 122.340 121.223 0.025 0.000 2.290 11 L HA 0.723 5.067 4.340 0.007 0.000 0.284 11 L C 0.452 177.354 176.870 0.053 0.000 1.078 11 L CA -0.542 54.337 54.840 0.066 0.000 0.815 11 L CB 1.104 43.230 42.059 0.112 0.000 1.162 11 L HN 1.407 nan 8.230 nan 0.000 0.435 12 V N 2.316 122.264 119.914 0.056 0.000 2.709 12 V HA 0.567 4.691 4.120 0.007 0.000 0.308 12 V C -0.426 175.692 176.094 0.040 0.000 1.062 12 V CA -0.917 61.400 62.300 0.029 0.000 0.901 12 V CB 1.480 33.301 31.823 -0.003 0.000 1.003 12 V HN 0.800 nan 8.190 nan 0.000 0.425 13 Q N 3.342 123.156 119.800 0.024 0.000 2.327 13 Q HA 0.368 4.712 4.340 0.007 0.000 0.254 13 Q C -2.436 173.567 176.000 0.005 0.000 0.952 13 Q CA -1.562 54.252 55.803 0.018 0.000 0.884 13 Q CB 0.956 29.698 28.738 0.006 0.000 1.224 13 Q HN 0.561 nan 8.270 nan 0.000 0.422 14 P HA -0.111 nan 4.420 nan 0.000 0.264 14 P C 0.535 177.824 177.300 -0.018 0.000 1.183 14 P CA 1.241 64.338 63.100 -0.004 0.000 0.763 14 P CB 0.370 32.068 31.700 -0.003 0.000 0.807 15 G N 1.623 110.406 108.800 -0.029 0.000 2.225 15 G HA2 -0.186 3.779 3.960 0.007 0.000 0.254 15 G HA3 -0.186 3.779 3.960 0.007 0.000 0.254 15 G C 0.683 175.556 174.900 -0.045 0.000 0.988 15 G CA -0.045 45.032 45.100 -0.039 0.000 0.625 15 G HN 0.893 nan 8.290 nan 0.000 0.527 16 G N -0.197 108.579 108.800 -0.039 0.000 2.621 16 G HA2 0.666 4.631 3.960 0.007 0.000 0.271 16 G HA3 0.666 4.631 3.960 0.007 0.000 0.271 16 G C 0.275 175.137 174.900 -0.063 0.000 1.236 16 G CA 0.954 46.027 45.100 -0.044 0.000 0.958 16 G HN 1.736 nan 8.290 nan 0.000 0.512 17 S N -1.061 114.599 115.700 -0.067 0.000 2.536 17 S HA 0.739 5.213 4.470 0.007 0.000 0.287 17 S C -0.653 173.896 174.600 -0.085 0.000 1.101 17 S CA -0.786 57.361 58.200 -0.088 0.000 0.950 17 S CB 1.553 64.699 63.200 -0.090 0.000 1.056 17 S HN 1.254 nan 8.310 nan 0.000 0.481 18 L N -0.463 120.695 121.223 -0.109 0.000 2.393 18 L HA 0.779 5.123 4.340 0.007 0.000 0.260 18 L C -1.025 175.765 176.870 -0.134 0.000 1.002 18 L CA -1.063 53.711 54.840 -0.110 0.000 0.818 18 L CB 2.085 44.075 42.059 -0.115 0.000 1.369 18 L HN 0.799 nan 8.230 nan 0.000 0.412 19 K N 2.730 123.066 120.400 -0.107 0.000 2.367 19 K HA 0.597 4.921 4.320 0.007 0.000 0.263 19 K C -1.308 175.248 176.600 -0.073 0.000 1.000 19 K CA -0.541 55.688 56.287 -0.096 0.000 0.891 19 K CB 1.248 33.706 32.500 -0.070 0.000 1.117 19 K HN 0.710 nan 8.250 nan 0.000 0.443 20 L N 2.428 123.554 121.223 -0.160 0.000 2.350 20 L HA 0.341 4.685 4.340 0.007 0.000 0.275 20 L C 0.090 177.042 176.870 0.137 0.000 1.099 20 L CA -0.434 54.329 54.840 -0.127 0.000 0.808 20 L CB 1.726 43.502 42.059 -0.472 0.000 1.149 20 L HN 0.627 nan 8.230 nan 0.000 0.442 21 S N 0.574 116.440 115.700 0.277 0.000 2.600 21 S HA 0.546 5.020 4.470 0.007 0.000 0.300 21 S C -1.258 173.543 174.600 0.336 0.000 1.087 21 S CA -0.537 57.866 58.200 0.338 0.000 0.965 21 S CB 2.095 65.455 63.200 0.267 0.000 1.089 21 S HN 0.707 nan 8.310 nan 0.000 0.496 22 c N 2.867 121.548 118.600 0.135 0.000 2.571 22 c HA 0.769 5.343 4.570 0.007 0.000 0.343 22 c C -0.143 173.888 174.090 -0.098 0.000 1.082 22 c CA -0.507 55.838 56.329 0.026 0.000 1.339 22 c CB -0.925 41.510 42.510 -0.124 0.000 1.893 22 c HN 0.947 nan 8.230 nan 0.000 0.445 23 A N 4.667 127.452 122.820 -0.059 0.000 2.309 23 A HA 0.755 5.079 4.320 0.007 0.000 0.290 23 A C 0.371 177.911 177.584 -0.074 0.000 1.206 23 A CA 0.272 52.246 52.037 -0.105 0.000 0.850 23 A CB 0.416 19.385 19.000 -0.051 0.000 1.118 23 A HN 1.777 nan 8.150 nan 0.000 0.523 24 A N 2.722 125.449 122.820 -0.155 0.000 2.312 24 A HA 0.846 5.170 4.320 0.007 0.000 0.326 24 A C 0.240 177.771 177.584 -0.088 0.000 1.172 24 A CA 0.146 52.162 52.037 -0.035 0.000 0.821 24 A CB 0.682 19.665 19.000 -0.028 0.000 1.166 24 A HN 2.111 nan 8.150 nan 0.000 0.493 25 S N -0.105 115.639 115.700 0.073 0.000 2.552 25 S HA 0.676 5.150 4.470 0.007 0.000 0.272 25 S C 0.148 174.883 174.600 0.226 0.000 1.150 25 S CA 0.148 58.373 58.200 0.041 0.000 0.849 25 S CB 1.017 64.233 63.200 0.027 0.000 1.113 25 S HN 2.634 nan 8.310 nan 0.000 0.458 26 G N 0.511 109.415 108.800 0.173 0.000 2.134 26 G HA2 0.136 4.100 3.960 0.007 0.000 0.209 26 G HA3 0.136 4.100 3.960 0.007 0.000 0.209 26 G C -0.258 174.886 174.900 0.406 0.000 0.993 26 G CA 0.447 45.691 45.100 0.241 0.000 0.669 26 G HN 2.171 nan 8.290 nan 0.000 0.519 27 F N -2.267 117.708 119.950 0.043 0.000 2.878 27 F HA 0.609 5.140 4.527 0.007 0.000 0.322 27 F C -1.127 174.756 175.800 0.138 0.000 1.154 27 F CA -1.804 56.246 58.000 0.084 0.000 0.896 27 F CB 0.395 39.432 39.000 0.061 0.000 1.313 27 F HN -0.004 nan 8.300 nan 0.000 0.451 28 D N 1.624 122.132 120.400 0.180 0.000 2.342 28 D HA 0.050 4.694 4.640 0.007 0.000 0.260 28 D C 0.727 177.045 176.300 0.030 0.000 1.278 28 D CA 0.210 54.254 54.000 0.073 0.000 0.910 28 D CB 0.183 41.070 40.800 0.145 0.000 1.079 28 D HN 0.611 nan 8.370 nan 0.000 0.496 29 Y N 3.433 123.522 120.300 -0.353 0.000 2.207 29 Y HA -0.197 4.357 4.550 0.006 0.000 0.287 29 Y C 1.107 177.032 175.900 0.041 0.000 1.156 29 Y CA 1.074 58.981 58.100 -0.322 0.000 1.182 29 Y CB -0.157 38.121 38.460 -0.303 0.000 0.979 29 Y HN 0.261 nan 8.280 nan 0.000 0.521 30 S N 0.056 115.776 115.700 0.034 0.000 2.618 30 S HA 0.095 4.569 4.470 0.007 0.000 0.254 30 S C 0.821 175.451 174.600 0.050 0.000 1.284 30 S CA 0.020 58.213 58.200 -0.012 0.000 0.975 30 S CB 0.443 63.656 63.200 0.022 0.000 1.022 30 S HN 0.370 nan 8.310 nan 0.000 0.571 31 R N -1.833 118.675 120.500 0.013 0.000 4.021 31 R HA -0.205 4.139 4.340 0.007 0.000 0.448 31 R C -0.864 175.440 176.300 0.006 0.000 0.916 31 R CA 1.697 57.794 56.100 -0.004 0.000 1.618 31 R CB -1.890 28.374 30.300 -0.061 0.000 2.271 31 R HN 0.679 nan 8.270 nan 0.000 0.507 32 Y N -1.007 119.368 120.300 0.124 0.000 2.377 32 Y HA 0.330 4.884 4.550 0.006 0.000 0.339 32 Y C 0.333 176.302 175.900 0.115 0.000 1.011 32 Y CA -1.052 57.180 58.100 0.221 0.000 1.093 32 Y CB 1.058 39.665 38.460 0.245 0.000 1.201 32 Y HN -0.100 nan 8.280 nan 0.000 0.455 33 W N 4.936 126.393 121.300 0.261 0.000 2.322 33 W HA 0.419 5.083 4.660 0.007 0.000 0.307 33 W C -0.652 175.908 176.519 0.068 0.000 1.220 33 W CA -0.626 56.765 57.345 0.077 0.000 1.210 33 W CB 0.654 30.101 29.460 -0.022 0.000 1.223 33 W HN 0.193 nan 8.180 nan 0.000 0.511 34 M N 2.693 122.378 119.600 0.142 0.000 2.478 34 M HA 0.467 4.951 4.480 0.007 0.000 0.327 34 M C -0.093 176.266 176.300 0.098 0.000 1.187 34 M CA -0.745 54.593 55.300 0.063 0.000 1.022 34 M CB 1.526 34.109 32.600 -0.028 0.000 1.629 34 M HN 0.326 nan 8.290 nan 0.000 0.461 35 S N 0.687 116.401 115.700 0.024 0.000 2.556 35 S HA 0.741 5.215 4.470 0.007 0.000 0.271 35 S C -2.325 172.220 174.600 -0.091 0.000 1.135 35 S CA -0.595 57.687 58.200 0.136 0.000 0.858 35 S CB 1.078 64.562 63.200 0.474 0.000 1.114 35 S HN 0.581 nan 8.310 nan 0.000 0.468 36 W N 2.061 123.383 121.300 0.036 0.000 2.606 36 W HA 0.755 5.418 4.660 0.006 0.000 0.332 36 W C -0.724 175.750 176.519 -0.075 0.000 1.052 36 W CA -0.408 56.937 57.345 -0.001 0.000 1.223 36 W CB 1.854 31.309 29.460 -0.009 0.000 1.383 36 W HN 0.493 nan 8.180 nan 0.000 0.524 37 V N 2.942 122.997 119.914 0.236 0.000 3.049 37 V HA 0.643 4.767 4.120 0.007 0.000 0.309 37 V C -0.537 175.669 176.094 0.187 0.000 1.148 37 V CA -1.400 60.971 62.300 0.117 0.000 0.990 37 V CB 2.281 34.059 31.823 -0.075 0.000 1.039 37 V HN 0.589 nan 8.190 nan 0.000 0.430 38 R N 2.350 122.872 120.500 0.036 0.000 2.771 38 R HA 0.774 5.118 4.340 0.007 0.000 0.274 38 R C -1.418 174.855 176.300 -0.046 0.000 0.987 38 R CA -0.878 55.109 56.100 -0.188 0.000 0.908 38 R CB 2.478 32.323 30.300 -0.758 0.000 1.213 38 R HN 0.684 nan 8.270 nan 0.000 0.468 39 Q N 2.208 121.963 119.800 -0.075 0.000 2.303 39 Q HA 0.490 4.834 4.340 0.007 0.000 0.267 39 Q C -1.336 174.641 176.000 -0.039 0.000 1.011 39 Q CA -0.588 55.226 55.803 0.018 0.000 0.740 39 Q CB 2.121 30.951 28.738 0.153 0.000 1.250 39 Q HN 0.821 nan 8.270 nan 0.000 0.458 40 A N 5.131 127.942 122.820 -0.015 0.000 2.425 40 A HA 0.464 4.788 4.320 0.007 0.000 0.249 40 A C -2.273 175.325 177.584 0.022 0.000 1.084 40 A CA -1.184 50.855 52.037 0.004 0.000 0.781 40 A CB -0.138 18.878 19.000 0.026 0.000 1.019 40 A HN 0.624 nan 8.150 nan 0.000 0.490 41 P HA 0.043 nan 4.420 nan 0.000 0.257 41 P C 1.078 178.401 177.300 0.038 0.000 1.153 41 P CA 2.316 65.438 63.100 0.036 0.000 0.762 41 P CB 0.196 31.927 31.700 0.051 0.000 0.743 42 G N 1.893 110.713 108.800 0.034 0.000 2.180 42 G HA2 -0.308 3.656 3.960 0.007 0.000 0.263 42 G HA3 -0.308 3.656 3.960 0.007 0.000 0.263 42 G C 0.283 175.202 174.900 0.032 0.000 0.989 42 G CA 0.505 45.625 45.100 0.032 0.000 0.692 42 G HN 0.538 nan 8.290 nan 0.000 0.526 43 K N -0.785 119.635 120.400 0.034 0.000 2.307 43 K HA 0.647 4.971 4.320 0.007 0.000 0.239 43 K C 1.169 177.791 176.600 0.037 0.000 1.083 43 K CA -0.484 55.824 56.287 0.035 0.000 0.913 43 K CB 0.941 33.464 32.500 0.038 0.000 1.322 43 K HN 0.202 nan 8.250 nan 0.000 0.514 44 G N 0.294 109.118 108.800 0.040 0.000 2.563 44 G HA2 0.360 4.324 3.960 0.007 0.000 0.283 44 G HA3 0.360 4.324 3.960 0.007 0.000 0.283 44 G C -0.421 174.516 174.900 0.061 0.000 1.309 44 G CA -0.664 44.462 45.100 0.043 0.000 1.022 44 G HN 0.297 nan 8.290 nan 0.000 0.501 45 L N -0.071 121.194 121.223 0.070 0.000 2.399 45 L HA 0.516 4.860 4.340 0.007 0.000 0.266 45 L C -0.053 176.882 176.870 0.109 0.000 1.114 45 L CA -0.615 54.290 54.840 0.108 0.000 0.804 45 L CB 1.177 43.307 42.059 0.117 0.000 1.146 45 L HN 0.207 nan 8.230 nan 0.000 0.451 46 K N 1.822 122.292 120.400 0.115 0.000 2.553 46 K HA 0.171 4.496 4.320 0.007 0.000 0.250 46 K C -1.475 175.218 176.600 0.155 0.000 0.953 46 K CA -0.542 55.823 56.287 0.129 0.000 0.800 46 K CB 2.150 34.704 32.500 0.090 0.000 1.243 46 K HN 0.470 nan 8.250 nan 0.000 0.435 47 W N 5.241 126.546 121.300 0.008 0.000 2.216 47 W HA 0.108 4.771 4.660 0.005 0.000 0.326 47 W C 0.413 176.931 176.519 -0.002 0.000 1.319 47 W CA -0.251 57.101 57.345 0.012 0.000 1.213 47 W CB 0.419 29.940 29.460 0.101 0.000 1.171 47 W HN 0.537 nan 8.180 nan 0.000 0.557 48 I N 4.047 124.254 120.570 -0.605 0.000 2.685 48 I HA 0.373 4.548 4.170 0.007 0.000 0.251 48 I C 1.288 176.658 176.117 -1.244 0.000 1.102 48 I CA 1.245 62.075 61.300 -0.783 0.000 1.442 48 I CB -1.234 36.433 38.000 -0.556 0.000 1.194 48 I HN 0.564 nan 8.210 nan 0.000 0.448 49 G N 0.897 108.734 108.800 -1.604 0.000 2.349 49 G HA2 0.409 4.373 3.960 0.007 0.000 0.294 49 G HA3 0.409 4.373 3.960 0.007 0.000 0.294 49 G C -1.580 173.058 174.900 -0.437 0.000 1.380 49 G CA -0.456 43.719 45.100 -1.542 0.000 0.811 49 G HN 0.206 nan 8.290 nan 0.000 0.519 50 E N -1.299 118.913 120.200 0.020 0.000 2.429 50 E HA 0.756 5.111 4.350 0.007 0.000 0.276 50 E C -1.748 174.925 176.600 0.122 0.000 0.953 50 E CA -1.078 55.499 56.400 0.296 0.000 0.787 50 E CB 2.901 32.957 29.700 0.593 0.000 1.307 50 E HN 0.819 nan 8.360 nan 0.000 0.458 51 I N 2.550 123.179 120.570 0.098 0.000 2.571 51 I HA 0.260 4.434 4.170 0.007 0.000 0.289 51 I C -1.094 174.778 176.117 -0.409 0.000 1.115 51 I CA -0.839 60.395 61.300 -0.109 0.000 1.045 51 I CB 1.627 39.600 38.000 -0.046 0.000 1.238 51 I HN 0.737 nan 8.210 nan 0.000 0.424 52 N N 7.450 125.560 118.700 -0.984 0.000 2.317 52 N HA 0.325 5.070 4.740 0.007 0.000 0.245 52 N C -2.360 172.668 175.510 -0.804 0.000 1.294 52 N CA -1.491 50.515 53.050 -1.740 0.000 0.924 52 N CB -0.247 36.981 38.487 -2.098 0.000 1.186 52 N HN 0.272 nan 8.380 nan 0.000 0.495 53 P HA -0.170 nan 4.420 nan 0.000 0.215 53 P C 1.086 178.257 177.300 -0.216 0.000 1.157 53 P CA 1.928 64.831 63.100 -0.328 0.000 0.874 53 P CB 0.057 31.630 31.700 -0.211 0.000 0.790 54 V N -5.717 114.068 119.914 -0.215 0.000 3.577 54 V HA 0.253 4.377 4.120 0.007 0.000 0.294 54 V C 0.582 176.608 176.094 -0.114 0.000 1.317 54 V CA 0.374 62.601 62.300 -0.123 0.000 1.169 54 V CB -1.156 30.613 31.823 -0.091 0.000 1.011 54 V HN 0.089 nan 8.190 nan 0.000 0.426 55 S N 0.539 116.140 115.700 -0.166 0.000 3.380 55 S HA -0.250 4.224 4.470 0.007 0.000 0.300 55 S C 1.452 175.994 174.600 -0.097 0.000 1.255 55 S CA 1.354 59.485 58.200 -0.114 0.000 0.963 55 S CB -2.148 61.034 63.200 -0.030 0.000 1.106 55 S HN 1.316 nan 8.310 nan 0.000 0.629 56 S N -0.838 114.785 115.700 -0.129 0.000 2.489 56 S HA 0.190 4.664 4.470 0.007 0.000 0.228 56 S C 0.634 175.192 174.600 -0.070 0.000 0.995 56 S CA 0.605 58.758 58.200 -0.079 0.000 0.934 56 S CB 0.135 63.293 63.200 -0.070 0.000 0.771 56 S HN 0.499 nan 8.310 nan 0.000 0.522 57 T N 1.907 116.379 114.554 -0.136 0.000 2.916 57 T HA 0.686 5.040 4.350 0.007 0.000 0.298 57 T C -0.991 173.656 174.700 -0.089 0.000 1.031 57 T CA -0.516 61.541 62.100 -0.071 0.000 0.993 57 T CB 1.556 70.419 68.868 -0.009 0.000 1.045 57 T HN 0.230 nan 8.240 nan 0.000 0.454 58 I N 3.725 124.293 120.570 -0.003 0.000 2.560 58 I HA 0.321 4.495 4.170 0.007 0.000 0.283 58 I C -0.936 175.136 176.117 -0.075 0.000 1.115 58 I CA -0.865 60.398 61.300 -0.063 0.000 1.066 58 I CB 1.620 39.596 38.000 -0.040 0.000 1.221 58 I HN 0.467 nan 8.210 nan 0.000 0.450 59 N N 5.320 123.971 118.700 -0.081 0.000 2.384 59 N HA 0.622 5.366 4.740 0.007 0.000 0.301 59 N C -1.412 173.917 175.510 -0.302 0.000 1.133 59 N CA -0.548 52.527 53.050 0.041 0.000 0.853 59 N CB 2.340 41.015 38.487 0.314 0.000 1.241 59 N HN 0.307 nan 8.380 nan 0.000 0.502 60 Y N -0.907 119.423 120.300 0.051 0.000 2.576 60 Y HA 0.286 4.838 4.550 0.004 0.000 0.346 60 Y C 0.996 176.859 175.900 -0.063 0.000 1.018 60 Y CA -0.843 57.117 58.100 -0.232 0.000 1.050 60 Y CB 1.216 39.636 38.460 -0.068 0.000 1.280 60 Y HN 0.321 nan 8.280 nan 0.000 0.474 61 T N 2.725 117.234 114.554 -0.076 0.000 2.903 61 T HA 0.166 4.520 4.350 0.007 0.000 0.314 61 T C -2.536 172.312 174.700 0.245 0.000 1.078 61 T CA -1.133 61.117 62.100 0.249 0.000 1.114 61 T CB 0.131 69.092 68.868 0.155 0.000 0.987 61 T HN 0.274 nan 8.240 nan 0.000 0.548 62 P HA 0.203 nan 4.420 nan 0.000 0.256 62 P C -0.965 176.441 177.300 0.178 0.000 1.189 62 P CA 0.396 63.609 63.100 0.189 0.000 0.808 62 P CB 0.244 32.040 31.700 0.160 0.000 0.793 63 S N 2.470 118.272 115.700 0.170 0.000 2.615 63 S HA 0.329 4.803 4.470 0.007 0.000 0.268 63 S C -1.197 173.453 174.600 0.083 0.000 1.146 63 S CA -0.852 57.447 58.200 0.165 0.000 0.818 63 S CB 0.445 63.840 63.200 0.325 0.000 1.111 63 S HN 0.214 nan 8.310 nan 0.000 0.465 64 L N 3.834 125.071 121.223 0.023 0.000 2.822 64 L HA -0.084 4.260 4.340 0.007 0.000 0.288 64 L C 1.692 178.511 176.870 -0.084 0.000 1.182 64 L CA 0.120 54.932 54.840 -0.047 0.000 0.936 64 L CB -0.370 41.628 42.059 -0.102 0.000 1.269 64 L HN 0.841 nan 8.230 nan 0.000 0.476 65 K N 2.068 122.429 120.400 -0.065 0.000 2.127 65 K HA -0.294 4.030 4.320 0.007 0.000 0.222 65 K C 0.991 177.501 176.600 -0.150 0.000 1.034 65 K CA 2.392 58.630 56.287 -0.081 0.000 0.955 65 K CB -0.139 32.327 32.500 -0.056 0.000 0.786 65 K HN 0.708 nan 8.250 nan 0.000 0.465 66 D N -0.867 119.435 120.400 -0.164 0.000 2.479 66 D HA 0.040 4.685 4.640 0.007 0.000 0.218 66 D C 1.125 177.268 176.300 -0.261 0.000 1.177 66 D CA 0.020 53.900 54.000 -0.200 0.000 0.830 66 D CB 0.529 41.247 40.800 -0.137 0.000 1.014 66 D HN -0.007 nan 8.370 nan 0.000 0.503 67 K N 0.070 120.274 120.400 -0.326 0.000 2.089 67 K HA -0.129 4.195 4.320 0.007 0.000 0.210 67 K C -0.061 176.095 176.600 -0.740 0.000 1.048 67 K CA 1.248 57.196 56.287 -0.564 0.000 0.926 67 K CB -0.063 32.010 32.500 -0.712 0.000 0.714 67 K HN 0.015 nan 8.250 nan 0.000 0.448 68 F N -0.606 119.199 119.950 -0.242 0.000 2.546 68 F HA 0.485 5.015 4.527 0.005 0.000 0.320 68 F C -0.285 175.378 175.800 -0.229 0.000 1.076 68 F CA -1.082 56.805 58.000 -0.188 0.000 0.928 68 F CB 1.668 40.641 39.000 -0.046 0.000 1.189 68 F HN -0.309 nan 8.300 nan 0.000 0.465 69 I N 4.347 125.024 120.570 0.179 0.000 2.542 69 I HA 0.315 4.489 4.170 0.007 0.000 0.278 69 I C -0.963 175.322 176.117 0.280 0.000 1.069 69 I CA -0.214 61.209 61.300 0.204 0.000 1.100 69 I CB 1.179 39.220 38.000 0.068 0.000 1.204 69 I HN 0.469 nan 8.210 nan 0.000 0.470 70 I N 5.378 126.209 120.570 0.435 0.000 2.371 70 I HA 0.273 4.448 4.170 0.007 0.000 0.290 70 I C 0.559 176.832 176.117 0.260 0.000 1.028 70 I CA 0.260 61.738 61.300 0.297 0.000 1.345 70 I CB 1.236 39.354 38.000 0.196 0.000 1.407 70 I HN 0.591 nan 8.210 nan 0.000 0.501 71 S N 6.705 122.586 115.700 0.302 0.000 2.697 71 S HA 0.918 5.392 4.470 0.007 0.000 0.289 71 S C -0.676 174.139 174.600 0.358 0.000 1.149 71 S CA -1.027 57.339 58.200 0.277 0.000 0.850 71 S CB 2.573 65.918 63.200 0.242 0.000 1.151 71 S HN 0.760 nan 8.310 nan 0.000 0.491 72 R N -0.594 120.096 120.500 0.316 0.000 2.710 72 R HA 0.717 5.061 4.340 0.007 0.000 0.270 72 R C -2.402 174.069 176.300 0.286 0.000 1.021 72 R CA -0.692 55.587 56.100 0.299 0.000 0.889 72 R CB 1.203 31.657 30.300 0.255 0.000 1.243 72 R HN 0.531 nan 8.270 nan 0.000 0.464 73 D N 0.803 121.345 120.400 0.237 0.000 2.378 73 D HA 0.257 4.901 4.640 0.007 0.000 0.265 73 D C -0.362 175.992 176.300 0.091 0.000 1.229 73 D CA -0.556 53.555 54.000 0.184 0.000 0.914 73 D CB 0.881 41.834 40.800 0.255 0.000 1.140 73 D HN 0.574 nan 8.370 nan 0.000 0.516 74 N N 1.663 120.475 118.700 0.186 0.000 2.430 74 N HA -0.137 4.608 4.740 0.007 0.000 0.186 74 N C 1.545 177.092 175.510 0.062 0.000 1.032 74 N CA 0.917 54.109 53.050 0.237 0.000 0.893 74 N CB 0.113 38.735 38.487 0.226 0.000 0.957 74 N HN 0.506 nan 8.380 nan 0.000 0.442 75 A N 0.621 123.462 122.820 0.035 0.000 2.014 75 A HA -0.030 4.295 4.320 0.007 0.000 0.218 75 A C 1.900 179.463 177.584 -0.035 0.000 1.163 75 A CA 1.103 53.144 52.037 0.008 0.000 0.652 75 A CB -0.005 19.009 19.000 0.023 0.000 0.808 75 A HN 0.170 nan 8.150 nan 0.000 0.449 76 K N -0.893 119.466 120.400 -0.068 0.000 2.373 76 K HA 0.139 4.463 4.320 0.007 0.000 0.202 76 K C -0.700 175.734 176.600 -0.277 0.000 1.025 76 K CA 0.288 56.509 56.287 -0.111 0.000 1.115 76 K CB 0.386 32.864 32.500 -0.036 0.000 0.858 76 K HN 0.298 nan 8.250 nan 0.000 0.525 77 D N 1.212 121.355 120.400 -0.428 0.000 2.751 77 D HA -0.145 4.499 4.640 0.007 0.000 0.233 77 D C -0.968 174.605 176.300 -1.211 0.000 1.149 77 D CA 1.301 54.723 54.000 -0.964 0.000 0.682 77 D CB -0.922 39.549 40.800 -0.549 0.000 1.068 77 D HN 0.119 nan 8.370 nan 0.000 0.429 78 T N -0.056 113.966 114.554 -0.886 0.000 2.841 78 T HA 0.606 4.960 4.350 0.007 0.000 0.283 78 T C -0.282 174.037 174.700 -0.635 0.000 1.000 78 T CA -0.786 60.897 62.100 -0.695 0.000 0.977 78 T CB 2.111 70.655 68.868 -0.540 0.000 0.979 78 T HN 0.101 nan 8.240 nan 0.000 0.446 79 L N 3.144 124.113 121.223 -0.423 0.000 2.334 79 L HA 0.694 5.039 4.340 0.007 0.000 0.275 79 L C -1.694 175.085 176.870 -0.151 0.000 1.036 79 L CA -0.598 54.177 54.840 -0.109 0.000 0.807 79 L CB 0.671 42.764 42.059 0.055 0.000 1.231 79 L HN 0.665 nan 8.230 nan 0.000 0.438 80 Y N 4.359 124.936 120.300 0.462 0.000 2.512 80 Y HA 0.675 5.228 4.550 0.006 0.000 0.348 80 Y C -0.988 175.065 175.900 0.255 0.000 0.990 80 Y CA -0.953 57.360 58.100 0.356 0.000 1.033 80 Y CB 2.053 40.611 38.460 0.163 0.000 1.259 80 Y HN 0.513 nan 8.280 nan 0.000 0.461 81 L N 3.076 124.282 121.223 -0.028 0.000 2.446 81 L HA 0.474 4.818 4.340 0.007 0.000 0.268 81 L C -1.402 175.305 176.870 -0.273 0.000 0.975 81 L CA -0.512 54.053 54.840 -0.459 0.000 0.848 81 L CB 1.625 42.711 42.059 -1.623 0.000 1.225 81 L HN 0.650 nan 8.230 nan 0.000 0.410 82 Q N 5.343 125.087 119.800 -0.093 0.000 2.257 82 Q HA 0.644 4.988 4.340 0.007 0.000 0.255 82 Q C -1.009 174.939 176.000 -0.086 0.000 0.920 82 Q CA -0.339 55.408 55.803 -0.093 0.000 0.927 82 Q CB 2.390 31.095 28.738 -0.055 0.000 1.229 82 Q HN 0.618 nan 8.270 nan 0.000 0.433 83 I N 0.753 121.236 120.570 -0.144 0.000 2.530 83 I HA 0.456 4.630 4.170 0.007 0.000 0.297 83 I C -0.154 175.845 176.117 -0.197 0.000 1.011 83 I CA -0.570 60.616 61.300 -0.189 0.000 1.107 83 I CB 2.136 40.029 38.000 -0.178 0.000 1.285 83 I HN 0.477 nan 8.210 nan 0.000 0.436 84 S N 3.014 118.564 115.700 -0.251 0.000 2.634 84 S HA 0.412 4.886 4.470 0.007 0.000 0.296 84 S C -0.584 173.904 174.600 -0.186 0.000 1.104 84 S CA -0.757 57.330 58.200 -0.188 0.000 0.920 84 S CB 1.589 64.686 63.200 -0.171 0.000 1.111 84 S HN 0.550 nan 8.310 nan 0.000 0.493 85 K N 0.195 120.517 120.400 -0.131 0.000 3.177 85 K HA -0.126 4.198 4.320 0.007 0.000 0.266 85 K C -0.436 176.100 176.600 -0.106 0.000 0.937 85 K CA 0.172 56.395 56.287 -0.107 0.000 0.702 85 K CB -2.809 29.625 32.500 -0.111 0.000 1.365 85 K HN 0.437 nan 8.250 nan 0.000 0.466 86 V N 1.485 121.341 119.914 -0.096 0.000 2.557 86 V HA -0.078 4.046 4.120 0.007 0.000 0.301 86 V C 1.444 177.518 176.094 -0.034 0.000 1.026 86 V CA 0.627 62.885 62.300 -0.070 0.000 1.137 86 V CB -0.001 31.790 31.823 -0.053 0.000 0.917 86 V HN 0.502 nan 8.190 nan 0.000 0.484 87 R N 2.783 123.274 120.500 -0.015 0.000 2.930 87 R HA 0.543 4.887 4.340 0.007 0.000 0.257 87 R C 1.373 177.694 176.300 0.036 0.000 1.107 87 R CA -0.096 56.007 56.100 0.005 0.000 0.999 87 R CB 1.121 31.420 30.300 -0.002 0.000 1.209 87 R HN 0.523 nan 8.270 nan 0.000 0.486 88 S N 0.138 115.863 115.700 0.042 0.000 2.392 88 S HA -0.246 4.229 4.470 0.007 0.000 0.232 88 S C 1.169 175.815 174.600 0.076 0.000 1.041 88 S CA 1.819 60.056 58.200 0.061 0.000 1.026 88 S CB -0.472 62.760 63.200 0.053 0.000 0.845 88 S HN 0.727 nan 8.310 nan 0.000 0.465 89 E N 1.712 121.953 120.200 0.069 0.000 2.267 89 E HA -0.073 4.281 4.350 0.007 0.000 0.197 89 E C 1.281 177.954 176.600 0.122 0.000 0.998 89 E CA 1.250 57.701 56.400 0.085 0.000 0.830 89 E CB -0.371 29.376 29.700 0.078 0.000 0.751 89 E HN 0.669 nan 8.360 nan 0.000 0.491 90 D N -0.344 120.138 120.400 0.137 0.000 2.340 90 D HA -0.009 4.635 4.640 0.007 0.000 0.220 90 D C -0.094 176.365 176.300 0.265 0.000 1.039 90 D CA 0.370 54.507 54.000 0.228 0.000 0.866 90 D CB 0.089 40.991 40.800 0.171 0.000 0.913 90 D HN 0.001 nan 8.370 nan 0.000 0.523 91 T N 1.507 116.164 114.554 0.173 0.000 2.738 91 T HA 0.486 4.840 4.350 0.007 0.000 0.293 91 T C 0.103 174.885 174.700 0.136 0.000 0.913 91 T CA -0.031 62.167 62.100 0.164 0.000 1.103 91 T CB 0.687 69.630 68.868 0.125 0.000 0.880 91 T HN 0.148 nan 8.240 nan 0.000 0.526 92 A N 3.528 126.446 122.820 0.163 0.000 2.490 92 A HA 0.587 4.911 4.320 0.007 0.000 0.292 92 A C -1.809 175.773 177.584 -0.003 0.000 1.047 92 A CA -0.903 51.136 52.037 0.005 0.000 0.632 92 A CB 0.556 19.455 19.000 -0.168 0.000 1.323 92 A HN 0.631 nan 8.150 nan 0.000 0.448 93 L N 0.779 121.923 121.223 -0.133 0.000 2.331 93 L HA 0.651 4.995 4.340 0.007 0.000 0.278 93 L C -1.268 175.405 176.870 -0.329 0.000 1.106 93 L CA 0.083 54.815 54.840 -0.181 0.000 0.824 93 L CB -0.047 41.831 42.059 -0.302 0.000 1.142 93 L HN 0.522 nan 8.230 nan 0.000 0.443 94 Y N 4.935 125.156 120.300 -0.131 0.000 2.331 94 Y HA 0.473 5.027 4.550 0.007 0.000 0.338 94 Y C -0.917 175.063 175.900 0.133 0.000 0.992 94 Y CA -0.169 57.975 58.100 0.072 0.000 1.121 94 Y CB 1.223 39.774 38.460 0.153 0.000 1.184 94 Y HN 0.452 nan 8.280 nan 0.000 0.469 95 Y N 2.156 122.712 120.300 0.426 0.000 2.352 95 Y HA 0.476 5.030 4.550 0.006 0.000 0.339 95 Y C 0.114 176.038 175.900 0.041 0.000 0.992 95 Y CA -1.548 56.722 58.100 0.283 0.000 1.100 95 Y CB 1.083 39.752 38.460 0.348 0.000 1.192 95 Y HN 0.650 nan 8.280 nan 0.000 0.458 96 c N 0.942 119.495 118.600 -0.078 0.000 2.370 96 c HA 0.995 5.569 4.570 0.007 0.000 0.354 96 c C 0.153 174.073 174.090 -0.284 0.000 1.218 96 c CA -0.887 55.093 56.329 -0.583 0.000 2.154 96 c CB 0.121 42.110 42.510 -0.869 0.000 2.391 96 c HN 0.993 nan 8.230 nan 0.000 0.540 97 A N 2.631 125.255 122.820 -0.326 0.000 2.459 97 A HA 0.738 5.062 4.320 0.007 0.000 0.296 97 A C -0.370 177.132 177.584 -0.137 0.000 1.039 97 A CA -0.597 51.261 52.037 -0.300 0.000 0.698 97 A CB 0.942 19.540 19.000 -0.670 0.000 1.261 97 A HN 1.062 nan 8.150 nan 0.000 0.405 98 R N 3.047 123.471 120.500 -0.127 0.000 2.490 98 R HA 0.528 4.872 4.340 0.007 0.000 0.280 98 R C -1.304 175.030 176.300 0.056 0.000 1.077 98 R CA -0.156 55.891 56.100 -0.089 0.000 1.065 98 R CB 0.274 30.316 30.300 -0.430 0.000 1.003 98 R HN 0.679 nan 8.270 nan 0.000 0.470 99 L N 4.158 125.526 121.223 0.242 0.000 2.331 99 L HA 0.546 4.890 4.340 0.007 0.000 0.275 99 L C -0.687 176.481 176.870 0.496 0.000 1.022 99 L CA -0.779 54.230 54.840 0.282 0.000 0.812 99 L CB 1.245 43.447 42.059 0.239 0.000 1.257 99 L HN 0.696 nan 8.230 nan 0.000 0.435 100 Y N 1.458 121.745 120.300 -0.023 0.000 2.958 100 Y HA 0.569 5.123 4.550 0.007 0.000 0.315 100 Y C -1.417 173.652 175.900 -1.386 0.000 1.541 100 Y CA -0.952 56.807 58.100 -0.567 0.000 1.087 100 Y CB 1.744 39.983 38.460 -0.368 0.000 1.593 100 Y HN 0.468 nan 8.280 nan 0.000 0.446 101 Y N -1.620 117.622 120.300 -1.763 0.000 2.741 101 Y HA 0.685 5.239 4.550 0.007 0.000 0.339 101 Y C -0.203 175.317 175.900 -0.633 0.000 1.226 101 Y CA -0.771 56.411 58.100 -1.531 0.000 1.072 101 Y CB 0.770 38.170 38.460 -1.766 0.000 1.331 101 Y HN 0.628 nan 8.280 nan 0.000 0.453 102 G N -0.044 108.698 108.800 -0.096 0.000 2.534 102 G HA2 0.042 4.007 3.960 0.007 0.000 0.224 102 G HA3 0.042 4.007 3.960 0.007 0.000 0.224 102 G C 0.114 175.067 174.900 0.089 0.000 1.822 102 G CA 0.031 45.118 45.100 -0.022 0.000 0.805 102 G HN 0.602 nan 8.290 nan 0.000 0.649 103 Y N 1.081 121.468 120.300 0.145 0.000 2.509 103 Y HA 0.270 4.824 4.550 0.007 0.000 0.293 103 Y C 2.267 178.183 175.900 0.027 0.000 1.133 103 Y CA 0.479 58.657 58.100 0.129 0.000 1.283 103 Y CB 0.289 38.866 38.460 0.195 0.000 1.001 103 Y HN 0.486 nan 8.280 nan 0.000 0.555 104 G N -2.532 106.306 108.800 0.063 0.000 2.672 104 G HA2 -0.196 3.768 3.960 0.007 0.000 0.197 104 G HA3 -0.196 3.768 3.960 0.007 0.000 0.197 104 G C -0.467 174.179 174.900 -0.424 0.000 0.995 104 G CA -0.688 44.151 45.100 -0.435 0.000 0.754 104 G HN 0.152 nan 8.290 nan 0.000 0.505 105 Y N 1.593 121.845 120.300 -0.080 0.000 2.627 105 Y HA 0.537 5.092 4.550 0.008 0.000 0.347 105 Y C 0.688 176.580 175.900 -0.012 0.000 1.099 105 Y CA -1.628 56.481 58.100 0.014 0.000 1.408 105 Y CB -0.528 37.961 38.460 0.049 0.000 1.247 105 Y HN 0.221 nan 8.280 nan 0.000 0.506 106 W N 3.423 124.584 121.300 -0.233 0.000 2.345 106 W HA 0.103 4.770 4.660 0.011 0.000 0.346 106 W C 0.039 176.386 176.519 -0.286 0.000 1.243 106 W CA -0.230 56.890 57.345 -0.375 0.000 1.327 106 W CB -0.328 28.827 29.460 -0.508 0.000 1.187 106 W HN 0.469 nan 8.180 nan 0.000 0.588 107 Y N -1.240 119.057 120.300 -0.006 0.000 2.669 107 Y HA 0.679 5.234 4.550 0.008 0.000 0.335 107 Y C -1.146 174.586 175.900 -0.280 0.000 1.116 107 Y CA -3.579 54.463 58.100 -0.097 0.000 1.081 107 Y CB 0.220 38.721 38.460 0.068 0.000 1.297 107 Y HN 0.180 nan 8.280 nan 0.000 0.484 108 F N 2.178 122.414 119.950 0.477 0.000 2.406 108 F HA 0.244 4.774 4.527 0.006 0.000 0.358 108 F C 1.190 177.212 175.800 0.369 0.000 1.161 108 F CA -0.360 57.767 58.000 0.212 0.000 1.185 108 F CB 0.230 39.158 39.000 -0.120 0.000 1.421 108 F HN 0.690 nan 8.300 nan 0.000 0.576 109 D N 2.040 122.717 120.400 0.462 0.000 2.137 109 D HA -0.148 4.497 4.640 0.007 0.000 0.193 109 D C 0.149 176.574 176.300 0.207 0.000 0.993 109 D CA 1.579 55.798 54.000 0.366 0.000 0.846 109 D CB 0.295 41.291 40.800 0.327 0.000 0.990 109 D HN 0.104 nan 8.370 nan 0.000 0.448 110 V N 0.294 120.258 119.914 0.084 0.000 2.540 110 V HA 0.355 4.479 4.120 0.007 0.000 0.302 110 V C -0.791 175.372 176.094 0.114 0.000 1.035 110 V CA -0.868 61.487 62.300 0.091 0.000 0.873 110 V CB 1.578 33.329 31.823 -0.120 0.000 0.992 110 V HN 0.179 nan 8.190 nan 0.000 0.428 111 W N 2.003 123.272 121.300 -0.052 0.000 2.497 111 W HA 0.786 5.452 4.660 0.009 0.000 0.359 111 W C 0.692 177.203 176.519 -0.014 0.000 1.131 111 W CA -0.459 56.856 57.345 -0.050 0.000 1.280 111 W CB 1.231 30.585 29.460 -0.176 0.000 1.319 111 W HN 0.744 nan 8.180 nan 0.000 0.626 112 G N -0.239 108.746 108.800 0.308 0.000 2.552 112 G HA2 0.513 4.477 3.960 0.007 0.000 0.318 112 G HA3 0.513 4.477 3.960 0.007 0.000 0.318 112 G C 0.380 175.501 174.900 0.368 0.000 1.240 112 G CA -0.276 44.975 45.100 0.251 0.000 1.002 112 G HN 0.660 nan 8.290 nan 0.000 0.493 113 A N -1.283 121.699 122.820 0.269 0.000 2.066 113 A HA 0.486 4.810 4.320 0.007 0.000 0.218 113 A C 1.607 179.365 177.584 0.289 0.000 1.157 113 A CA 1.615 53.818 52.037 0.277 0.000 0.670 113 A CB -1.021 18.069 19.000 0.151 0.000 0.804 113 A HN 2.596 nan 8.150 nan 0.000 0.453 114 G N -1.313 107.636 108.800 0.248 0.000 2.731 114 G HA2 0.102 4.066 3.960 0.007 0.000 0.686 114 G HA3 0.102 4.066 3.960 0.007 0.000 0.686 114 G C -0.158 174.769 174.900 0.046 0.000 1.395 114 G CA -0.235 44.909 45.100 0.072 0.000 0.870 114 G HN 1.419 nan 8.290 nan 0.000 0.591 115 T N -0.772 113.841 114.554 0.100 0.000 2.824 115 T HA 0.715 5.069 4.350 0.007 0.000 0.280 115 T C 0.295 175.054 174.700 0.097 0.000 0.995 115 T CA -0.082 62.075 62.100 0.094 0.000 1.009 115 T CB 1.891 70.831 68.868 0.120 0.000 0.955 115 T HN 0.899 nan 8.240 nan 0.000 0.452 116 T N 2.605 117.192 114.554 0.054 0.000 2.856 116 T HA 0.483 4.837 4.350 0.007 0.000 0.292 116 T C -0.076 174.677 174.700 0.089 0.000 0.980 116 T CA -0.533 61.605 62.100 0.065 0.000 1.091 116 T CB 0.885 69.760 68.868 0.013 0.000 0.936 116 T HN 0.570 nan 8.240 nan 0.000 0.503 117 V N 3.742 123.749 119.914 0.156 0.000 2.448 117 V HA 0.457 4.581 4.120 0.007 0.000 0.295 117 V C 0.119 176.282 176.094 0.114 0.000 1.025 117 V CA -0.666 61.703 62.300 0.115 0.000 0.859 117 V CB 2.020 33.918 31.823 0.124 0.000 0.988 117 V HN 0.992 nan 8.190 nan 0.000 0.431 118 T N 4.466 119.066 114.554 0.078 0.000 2.786 118 T HA 0.494 4.848 4.350 0.007 0.000 0.283 118 T C -0.411 174.357 174.700 0.113 0.000 0.992 118 T CA -0.370 61.789 62.100 0.099 0.000 0.954 118 T CB 1.476 70.387 68.868 0.073 0.000 0.934 118 T HN 0.317 nan 8.240 nan 0.000 0.440 119 V N 3.307 123.294 119.914 0.122 0.000 2.333 119 V HA 0.760 4.885 4.120 0.007 0.000 0.274 119 V C 0.183 176.352 176.094 0.126 0.000 1.028 119 V CA -0.300 62.060 62.300 0.101 0.000 0.851 119 V CB 0.932 32.801 31.823 0.077 0.000 1.000 119 V HN 0.933 nan 8.190 nan 0.000 0.456 120 S N 2.598 118.377 115.700 0.131 0.000 2.578 120 S HA 0.416 4.890 4.470 0.007 0.000 0.272 120 S C 0.622 175.258 174.600 0.059 0.000 1.145 120 S CA 0.173 58.445 58.200 0.121 0.000 0.835 120 S CB 2.116 65.481 63.200 0.275 0.000 1.104 120 S HN 0.886 nan 8.310 nan 0.000 0.458 121 S N 1.496 117.184 115.700 -0.020 0.000 2.511 121 S HA 0.487 4.961 4.470 0.007 0.000 0.214 121 S C 0.891 175.418 174.600 -0.123 0.000 0.997 121 S CA 0.387 58.559 58.200 -0.046 0.000 0.908 121 S CB -0.153 63.017 63.200 -0.050 0.000 0.803 121 S HN 1.229 nan 8.310 nan 0.000 0.504 122 A N 1.933 124.592 122.820 -0.268 0.000 2.555 122 A HA 0.426 4.750 4.320 0.007 0.000 0.233 122 A C 0.144 177.479 177.584 -0.415 0.000 1.060 122 A CA 0.053 51.763 52.037 -0.545 0.000 0.759 122 A CB -0.018 18.260 19.000 -1.203 0.000 0.995 122 A HN 0.356 nan 8.150 nan 0.000 0.506 123 K N 1.016 121.244 120.400 -0.287 0.000 2.144 123 K HA 0.401 4.725 4.320 0.007 0.000 0.270 123 K C 0.125 176.811 176.600 0.143 0.000 1.005 123 K CA 0.059 56.322 56.287 -0.040 0.000 0.932 123 K CB 0.858 33.343 32.500 -0.024 0.000 1.021 123 K HN 0.635 nan 8.250 nan 0.000 0.462 124 T N 2.768 117.480 114.554 0.263 0.000 2.792 124 T HA 0.079 4.433 4.350 0.007 0.000 0.286 124 T C -0.276 174.589 174.700 0.276 0.000 0.970 124 T CA 0.369 62.681 62.100 0.354 0.000 1.187 124 T CB -0.191 68.823 68.868 0.244 0.000 0.915 124 T HN 0.405 nan 8.240 nan 0.000 0.529 125 T N 7.219 121.973 114.554 0.333 0.000 2.841 125 T HA 0.458 4.812 4.350 0.007 0.000 0.285 125 T C -2.433 172.353 174.700 0.145 0.000 0.991 125 T CA -1.348 60.873 62.100 0.201 0.000 0.966 125 T CB 1.946 70.903 68.868 0.148 0.000 0.962 125 T HN 0.313 nan 8.240 nan 0.000 0.438 126 P HA 0.293 nan 4.420 nan 0.000 0.274 126 P C -2.778 174.478 177.300 -0.073 0.000 1.237 126 P CA -1.579 61.508 63.100 -0.023 0.000 0.793 126 P CB 0.093 31.816 31.700 0.039 0.000 0.977 127 P HA 0.184 nan 4.420 nan 0.000 0.282 127 P C -0.643 176.580 177.300 -0.127 0.000 1.259 127 P CA -0.427 62.621 63.100 -0.087 0.000 0.826 127 P CB 0.848 32.408 31.700 -0.234 0.000 1.064 128 S N 0.496 116.097 115.700 -0.165 0.000 2.474 128 S HA 0.330 4.804 4.470 0.007 0.000 0.321 128 S C -0.132 174.094 174.600 -0.623 0.000 1.080 128 S CA -0.563 57.416 58.200 -0.368 0.000 1.106 128 S CB 0.410 63.402 63.200 -0.346 0.000 0.984 128 S HN 0.161 nan 8.310 nan 0.000 0.464 129 V N 5.282 124.871 119.914 -0.541 0.000 2.383 129 V HA 0.400 4.524 4.120 0.007 0.000 0.275 129 V C -1.072 174.743 176.094 -0.465 0.000 1.036 129 V CA -0.555 61.487 62.300 -0.430 0.000 0.889 129 V CB -0.136 31.540 31.823 -0.245 0.000 0.985 129 V HN 0.709 nan 8.190 nan 0.000 0.459 130 Y N 6.179 126.485 120.300 0.010 0.000 2.393 130 Y HA 0.540 5.095 4.550 0.007 0.000 0.341 130 Y C -2.178 173.742 175.900 0.034 0.000 0.988 130 Y CA -3.316 54.798 58.100 0.024 0.000 1.078 130 Y CB 1.941 40.420 38.460 0.033 0.000 1.203 130 Y HN 0.419 nan 8.280 nan 0.000 0.453 131 P HA 0.231 nan 4.420 nan 0.000 0.280 131 P C -0.850 176.542 177.300 0.154 0.000 1.244 131 P CA -0.132 63.064 63.100 0.159 0.000 0.784 131 P CB 1.378 33.168 31.700 0.150 0.000 0.913 132 L N 2.883 124.193 121.223 0.144 0.000 2.360 132 L HA 0.504 4.849 4.340 0.007 0.000 0.265 132 L C 0.675 177.570 176.870 0.041 0.000 1.066 132 L CA -0.638 54.261 54.840 0.099 0.000 0.929 132 L CB 0.778 42.900 42.059 0.106 0.000 1.306 132 L HN 0.365 nan 8.230 nan 0.000 0.434 133 A N 4.026 126.880 122.820 0.057 0.000 2.303 133 A HA 0.802 5.127 4.320 0.007 0.000 0.317 133 A C -2.382 175.232 177.584 0.051 0.000 1.149 133 A CA -1.470 50.591 52.037 0.041 0.000 0.822 133 A CB 0.405 19.522 19.000 0.195 0.000 1.131 133 A HN 0.366 nan 8.150 nan 0.000 0.493 134 P HA 0.241 nan 4.420 nan 0.000 0.268 134 P C 0.633 177.997 177.300 0.106 0.000 1.204 134 P CA 0.406 63.545 63.100 0.065 0.000 0.768 134 P CB 0.589 32.339 31.700 0.083 0.000 0.842 135 G N 1.625 110.467 108.800 0.070 0.000 2.647 135 G HA2 -0.018 3.947 3.960 0.007 0.000 0.234 135 G HA3 -0.018 3.947 3.960 0.007 0.000 0.234 135 G C 0.627 175.570 174.900 0.072 0.000 1.252 135 G CA -0.398 44.740 45.100 0.064 0.000 0.846 135 G HN 0.441 nan 8.290 nan 0.000 0.589 136 S N 0.399 116.136 115.700 0.060 0.000 3.054 136 S HA 0.250 4.724 4.470 0.007 0.000 0.243 136 S C 1.256 175.881 174.600 0.041 0.000 1.013 136 S CA 0.565 58.797 58.200 0.052 0.000 1.119 136 S CB -0.142 63.082 63.200 0.040 0.000 0.838 136 S HN 1.043 nan 8.310 nan 0.000 0.505 137 A N 0.152 122.998 122.820 0.044 0.000 2.515 137 A HA 0.659 4.984 4.320 0.007 0.000 0.253 137 A C 0.343 177.951 177.584 0.039 0.000 0.863 137 A CA -0.217 51.841 52.037 0.035 0.000 1.124 137 A CB 0.052 19.068 19.000 0.027 0.000 1.214 137 A HN 0.436 nan 8.150 nan 0.000 0.470 138 A N 0.628 123.480 122.820 0.053 0.000 2.366 138 A HA 0.651 4.975 4.320 0.007 0.000 0.272 138 A C 0.666 178.283 177.584 0.053 0.000 1.135 138 A CA 0.349 52.420 52.037 0.057 0.000 0.804 138 A CB 0.272 19.322 19.000 0.084 0.000 1.064 138 A HN 1.568 nan 8.150 nan 0.000 0.499 139 A N 3.114 125.959 122.820 0.042 0.000 2.922 139 A HA 0.527 4.851 4.320 0.007 0.000 0.298 139 A C 0.960 178.570 177.584 0.044 0.000 1.588 139 A CA 0.190 52.249 52.037 0.037 0.000 1.288 139 A CB -1.075 17.941 19.000 0.026 0.000 1.130 139 A HN 2.073 nan 8.150 nan 0.000 0.557 140 A N 2.178 125.031 122.820 0.056 0.000 2.625 140 A HA 0.370 4.694 4.320 0.007 0.000 0.289 140 A C 1.097 178.710 177.584 0.048 0.000 1.411 140 A CA 0.819 52.897 52.037 0.068 0.000 1.035 140 A CB -1.044 17.996 19.000 0.067 0.000 0.992 140 A HN 1.632 nan 8.150 nan 0.000 0.580 141 A N 2.446 125.292 122.820 0.043 0.000 2.257 141 A HA 0.605 4.930 4.320 0.007 0.000 0.290 141 A C 1.696 179.298 177.584 0.029 0.000 1.201 141 A CA 0.291 52.346 52.037 0.029 0.000 0.863 141 A CB -0.209 18.803 19.000 0.021 0.000 1.256 141 A HN 0.899 nan 8.150 nan 0.000 0.506 142 S N -0.390 115.321 115.700 0.018 0.000 2.380 142 S HA -0.130 4.344 4.470 0.007 0.000 0.229 142 S C 0.846 175.455 174.600 0.015 0.000 1.050 142 S CA 1.399 59.607 58.200 0.015 0.000 1.100 142 S CB -0.416 62.788 63.200 0.007 0.000 0.984 142 S HN 0.584 nan 8.310 nan 0.000 0.434 143 M N 0.856 120.460 119.600 0.007 0.000 2.472 143 M HA 0.524 5.008 4.480 0.007 0.000 0.331 143 M C -0.570 175.728 176.300 -0.002 0.000 1.170 143 M CA -0.780 54.516 55.300 -0.006 0.000 1.009 143 M CB 1.397 33.981 32.600 -0.027 0.000 1.672 143 M HN 0.039 nan 8.290 nan 0.000 0.453 144 V N 2.767 122.673 119.914 -0.014 0.000 2.444 144 V HA 0.484 4.608 4.120 0.007 0.000 0.294 144 V C -0.571 175.435 176.094 -0.147 0.000 1.022 144 V CA -0.205 62.076 62.300 -0.031 0.000 0.850 144 V CB 1.834 33.702 31.823 0.076 0.000 0.992 144 V HN 0.940 nan 8.190 nan 0.000 0.426 145 T N 8.710 123.176 114.554 -0.147 0.000 2.771 145 T HA 0.581 4.935 4.350 0.007 0.000 0.291 145 T C -0.084 174.451 174.700 -0.275 0.000 0.954 145 T CA 0.004 61.990 62.100 -0.189 0.000 1.045 145 T CB 0.661 69.472 68.868 -0.095 0.000 0.917 145 T HN 0.520 nan 8.240 nan 0.000 0.484 146 L N 1.678 122.676 121.223 -0.375 0.000 2.216 146 L HA 0.981 5.325 4.340 0.007 0.000 0.260 146 L C 0.685 177.427 176.870 -0.213 0.000 1.036 146 L CA -1.076 53.528 54.840 -0.394 0.000 0.914 146 L CB 1.917 43.604 42.059 -0.619 0.000 1.501 146 L HN 0.841 nan 8.230 nan 0.000 0.485 147 G N -0.822 108.002 108.800 0.040 0.000 2.313 147 G HA2 0.449 4.413 3.960 0.007 0.000 0.296 147 G HA3 0.449 4.413 3.960 0.007 0.000 0.296 147 G C -1.918 173.258 174.900 0.459 0.000 1.356 147 G CA -0.181 45.147 45.100 0.381 0.000 0.833 147 G HN 0.944 nan 8.290 nan 0.000 0.552 148 c N -0.921 117.911 118.600 0.386 0.000 2.782 148 c HA 0.818 5.392 4.570 0.007 0.000 0.328 148 c C -0.681 173.494 174.090 0.142 0.000 1.145 148 c CA -1.117 55.320 56.329 0.179 0.000 1.358 148 c CB 0.626 43.133 42.510 -0.004 0.000 1.841 148 c HN 1.196 nan 8.230 nan 0.000 0.477 149 L N 3.536 124.845 121.223 0.144 0.000 2.305 149 L HA 0.724 5.068 4.340 0.007 0.000 0.281 149 L C -0.228 176.684 176.870 0.070 0.000 1.085 149 L CA -0.016 54.916 54.840 0.152 0.000 0.813 149 L CB 1.452 43.651 42.059 0.233 0.000 1.157 149 L HN 0.726 nan 8.230 nan 0.000 0.436 150 V N 5.988 125.949 119.914 0.079 0.000 2.266 150 V HA 0.393 4.517 4.120 0.007 0.000 0.271 150 V C -0.078 176.128 176.094 0.187 0.000 1.032 150 V CA -0.701 61.617 62.300 0.030 0.000 0.806 150 V CB 0.241 32.048 31.823 -0.027 0.000 1.052 150 V HN 0.845 nan 8.190 nan 0.000 0.449 151 K N 1.735 122.215 120.400 0.133 0.000 2.295 151 K HA 0.832 5.156 4.320 0.007 0.000 0.239 151 K C 0.552 177.252 176.600 0.167 0.000 0.991 151 K CA -0.234 56.171 56.287 0.196 0.000 0.845 151 K CB 2.089 34.702 32.500 0.189 0.000 1.197 151 K HN 0.801 nan 8.250 nan 0.000 0.441 152 G N 1.307 110.176 108.800 0.115 0.000 2.272 152 G HA2 -0.271 3.694 3.960 0.007 0.000 0.280 152 G HA3 -0.271 3.694 3.960 0.007 0.000 0.280 152 G C -0.700 174.254 174.900 0.089 0.000 1.067 152 G CA 0.923 46.061 45.100 0.063 0.000 0.902 152 G HN 0.776 nan 8.290 nan 0.000 0.500 153 Y N -2.325 118.002 120.300 0.045 0.000 2.630 153 Y HA 0.892 5.446 4.550 0.007 0.000 0.337 153 Y C -0.514 175.537 175.900 0.252 0.000 1.051 153 Y CA -3.048 55.039 58.100 -0.022 0.000 1.121 153 Y CB 1.586 39.845 38.460 -0.335 0.000 1.299 153 Y HN 0.512 nan 8.280 nan 0.000 0.498 154 F N 2.716 122.808 119.950 0.237 0.000 2.680 154 F HA 0.534 5.064 4.527 0.007 0.000 0.315 154 F C -3.076 172.996 175.800 0.452 0.000 1.099 154 F CA -1.577 56.613 58.000 0.317 0.000 1.033 154 F CB 2.148 41.194 39.000 0.076 0.000 1.285 154 F HN 0.482 nan 8.300 nan 0.000 0.457 155 P HA 0.287 nan 4.420 nan 0.000 0.336 155 P C -1.022 176.299 177.300 0.035 0.000 1.288 155 P CA -0.240 62.468 63.100 -0.653 0.000 0.766 155 P CB 1.287 32.509 31.700 -0.797 0.000 1.461 156 E N 0.252 120.345 120.200 -0.178 0.000 2.404 156 E HA 0.252 4.606 4.350 0.007 0.000 0.261 156 E C -1.703 174.847 176.600 -0.083 0.000 1.074 156 E CA -0.729 55.588 56.400 -0.139 0.000 0.917 156 E CB -0.262 29.228 29.700 -0.350 0.000 0.965 156 E HN 0.448 nan 8.360 nan 0.000 0.433 157 P HA 0.415 nan 4.420 nan 0.000 0.310 157 P C -1.210 176.073 177.300 -0.029 0.000 1.259 157 P CA -0.657 62.422 63.100 -0.034 0.000 0.928 157 P CB 1.512 33.171 31.700 -0.069 0.000 1.372 158 V N -3.085 116.761 119.914 -0.112 0.000 2.656 158 V HA 0.767 4.892 4.120 0.007 0.000 0.307 158 V C -0.165 175.846 176.094 -0.139 0.000 1.051 158 V CA -0.656 61.522 62.300 -0.203 0.000 0.893 158 V CB 0.925 32.430 31.823 -0.529 0.000 0.999 158 V HN 0.753 nan 8.190 nan 0.000 0.426 159 T N 1.089 115.572 114.554 -0.119 0.000 2.795 159 T HA 0.791 5.145 4.350 0.007 0.000 0.282 159 T C -0.492 174.136 174.700 -0.119 0.000 0.980 159 T CA -0.654 61.391 62.100 -0.092 0.000 1.012 159 T CB 1.429 70.254 68.868 -0.072 0.000 0.936 159 T HN 0.852 nan 8.240 nan 0.000 0.457 160 V N 3.939 123.789 119.914 -0.105 0.000 2.487 160 V HA 0.775 4.899 4.120 0.007 0.000 0.298 160 V C 0.348 176.360 176.094 -0.136 0.000 1.028 160 V CA -0.654 61.546 62.300 -0.166 0.000 0.860 160 V CB 1.662 33.397 31.823 -0.147 0.000 0.991 160 V HN 1.295 nan 8.190 nan 0.000 0.427 161 T N 0.382 114.805 114.554 -0.219 0.000 2.903 161 T HA 0.711 5.065 4.350 0.007 0.000 0.299 161 T C -1.463 173.104 174.700 -0.221 0.000 1.093 161 T CA -0.699 61.347 62.100 -0.091 0.000 1.002 161 T CB 1.734 70.584 68.868 -0.030 0.000 1.127 161 T HN 0.412 nan 8.240 nan 0.000 0.488 162 W N 0.973 122.261 121.300 -0.021 0.000 2.606 162 W HA 0.564 5.229 4.660 0.007 0.000 0.332 162 W C 0.294 176.808 176.519 -0.009 0.000 1.052 162 W CA -0.491 56.844 57.345 -0.016 0.000 1.223 162 W CB 0.725 30.169 29.460 -0.026 0.000 1.383 162 W HN 0.780 nan 8.180 nan 0.000 0.524 163 N N 2.022 120.854 118.700 0.220 0.000 2.699 163 N HA -0.250 4.494 4.740 0.007 0.000 0.256 163 N C 0.230 175.790 175.510 0.084 0.000 0.993 163 N CA 1.671 54.802 53.050 0.135 0.000 0.759 163 N CB -1.442 37.132 38.487 0.144 0.000 0.906 163 N HN 0.616 nan 8.380 nan 0.000 0.541 164 S N -2.888 112.840 115.700 0.047 0.000 3.445 164 S HA -0.209 4.265 4.470 0.007 0.000 0.319 164 S C 1.359 175.979 174.600 0.034 0.000 1.209 164 S CA 1.976 60.190 58.200 0.023 0.000 0.934 164 S CB -1.515 61.696 63.200 0.019 0.000 0.999 164 S HN 1.536 nan 8.310 nan 0.000 0.582 165 G N -0.247 108.591 108.800 0.063 0.000 2.195 165 G HA2 -0.331 3.634 3.960 0.007 0.000 0.246 165 G HA3 -0.331 3.634 3.960 0.007 0.000 0.246 165 G C 0.955 175.890 174.900 0.058 0.000 0.984 165 G CA 1.037 46.175 45.100 0.062 0.000 0.633 165 G HN 1.688 nan 8.290 nan 0.000 0.525 166 S N -0.986 114.749 115.700 0.059 0.000 2.447 166 S HA 0.282 4.756 4.470 0.007 0.000 0.233 166 S C 1.152 175.779 174.600 0.046 0.000 1.006 166 S CA 1.352 59.579 58.200 0.045 0.000 0.957 166 S CB 0.116 63.344 63.200 0.045 0.000 0.773 166 S HN 0.988 nan 8.310 nan 0.000 0.507 167 L N 1.609 122.876 121.223 0.072 0.000 2.494 167 L HA 0.713 5.058 4.340 0.007 0.000 0.251 167 L C 0.801 177.694 176.870 0.038 0.000 1.119 167 L CA -0.318 54.549 54.840 0.046 0.000 1.026 167 L CB 0.210 42.312 42.059 0.072 0.000 1.370 167 L HN 0.224 nan 8.230 nan 0.000 0.426 168 A N 2.756 125.582 122.820 0.010 0.000 2.095 168 A HA 0.600 4.924 4.320 0.007 0.000 0.212 168 A C 1.164 178.719 177.584 -0.048 0.000 1.162 168 A CA 0.581 52.619 52.037 0.002 0.000 0.753 168 A CB -0.043 18.960 19.000 0.005 0.000 0.840 168 A HN 0.595 nan 8.150 nan 0.000 0.468 169 A N -1.091 121.687 122.820 -0.070 0.000 2.327 169 A HA 0.503 4.827 4.320 0.007 0.000 0.283 169 A C 1.374 178.854 177.584 -0.173 0.000 1.127 169 A CA 0.274 52.248 52.037 -0.104 0.000 0.810 169 A CB -0.334 18.618 19.000 -0.079 0.000 1.066 169 A HN 1.862 nan 8.150 nan 0.000 0.492 170 G N 0.718 109.381 108.800 -0.229 0.000 2.143 170 G HA2 -0.142 3.822 3.960 0.007 0.000 0.248 170 G HA3 -0.142 3.822 3.960 0.007 0.000 0.248 170 G C 0.119 174.752 174.900 -0.446 0.000 0.991 170 G CA 0.230 45.131 45.100 -0.331 0.000 0.689 170 G HN 1.271 nan 8.290 nan 0.000 0.522 171 V N 0.266 119.953 119.914 -0.378 0.000 2.509 171 V HA 0.602 4.726 4.120 0.007 0.000 0.284 171 V C 0.254 176.189 176.094 -0.264 0.000 1.047 171 V CA -0.400 61.723 62.300 -0.294 0.000 0.952 171 V CB 1.535 33.309 31.823 -0.081 0.000 0.988 171 V HN 0.414 nan 8.190 nan 0.000 0.469 172 H N 1.567 120.571 119.070 -0.110 0.000 3.108 172 H HA 0.371 4.931 4.556 0.007 0.000 0.329 172 H C -0.754 174.432 175.328 -0.237 0.000 0.978 172 H CA -0.527 55.367 56.048 -0.257 0.000 1.413 172 H CB 1.548 31.079 29.762 -0.385 0.000 1.670 172 H HN 0.605 nan 8.280 nan 0.000 0.512 173 T N 4.856 119.360 114.554 -0.084 0.000 2.821 173 T HA 0.216 4.570 4.350 0.007 0.000 0.307 173 T C -0.057 174.576 174.700 -0.112 0.000 1.034 173 T CA -0.586 61.514 62.100 0.000 0.000 0.953 173 T CB -0.080 68.825 68.868 0.063 0.000 0.968 173 T HN 0.218 nan 8.240 nan 0.000 0.462 174 F N 3.427 123.424 119.950 0.078 0.000 2.444 174 F HA 0.337 4.869 4.527 0.007 0.000 0.331 174 F C -1.649 174.180 175.800 0.048 0.000 1.167 174 F CA -2.208 55.818 58.000 0.043 0.000 1.262 174 F CB -0.156 38.868 39.000 0.041 0.000 1.196 174 F HN 0.308 nan 8.300 nan 0.000 0.583 175 P HA 0.172 nan 4.420 nan 0.000 0.271 175 P C -0.933 176.461 177.300 0.156 0.000 1.216 175 P CA -0.239 62.941 63.100 0.134 0.000 0.771 175 P CB 0.592 32.353 31.700 0.102 0.000 0.864 176 A N 3.135 126.029 122.820 0.124 0.000 2.483 176 A HA 0.399 4.724 4.320 0.007 0.000 0.238 176 A C 0.212 177.912 177.584 0.193 0.000 1.070 176 A CA -0.139 51.996 52.037 0.163 0.000 0.770 176 A CB -0.172 18.890 19.000 0.103 0.000 1.008 176 A HN 0.483 nan 8.150 nan 0.000 0.497 177 V N 1.168 121.211 119.914 0.214 0.000 2.513 177 V HA 0.724 4.848 4.120 0.007 0.000 0.299 177 V C -0.422 175.786 176.094 0.190 0.000 1.035 177 V CA -0.984 61.424 62.300 0.181 0.000 0.889 177 V CB 1.163 33.046 31.823 0.099 0.000 0.988 177 V HN 0.867 nan 8.190 nan 0.000 0.440 178 L N 3.943 125.242 121.223 0.127 0.000 2.307 178 L HA 0.701 5.046 4.340 0.007 0.000 0.282 178 L C -0.222 176.595 176.870 -0.089 0.000 1.051 178 L CA 0.436 55.206 54.840 -0.117 0.000 0.804 178 L CB 1.228 43.164 42.059 -0.205 0.000 1.197 178 L HN 1.048 nan 8.230 nan 0.000 0.431 179 Q N 4.483 124.203 119.800 -0.133 0.000 2.364 179 Q HA 0.513 4.857 4.340 0.007 0.000 0.251 179 Q C -0.440 175.495 176.000 -0.108 0.000 0.927 179 Q CA 0.015 55.765 55.803 -0.088 0.000 0.924 179 Q CB 1.525 30.235 28.738 -0.046 0.000 1.419 179 Q HN 1.123 nan 8.270 nan 0.000 0.427 180 A N 2.861 125.618 122.820 -0.106 0.000 2.846 180 A HA -0.035 4.289 4.320 0.007 0.000 0.287 180 A C 0.841 178.324 177.584 -0.169 0.000 1.469 180 A CA 1.356 53.326 52.037 -0.112 0.000 0.757 180 A CB -2.311 16.640 19.000 -0.081 0.000 1.033 180 A HN 2.362 nan 8.150 nan 0.000 0.516 181 A N -3.234 119.450 122.820 -0.227 0.000 2.899 181 A HA -0.141 4.183 4.320 0.007 0.000 0.257 181 A C 0.213 177.582 177.584 -0.358 0.000 1.335 181 A CA 1.694 53.504 52.037 -0.380 0.000 0.924 181 A CB -2.108 16.640 19.000 -0.419 0.000 1.105 181 A HN 1.814 nan 8.150 nan 0.000 0.765 182 L N -1.467 119.612 121.223 -0.239 0.000 2.408 182 L HA 0.614 4.958 4.340 0.007 0.000 0.268 182 L C -0.195 176.496 176.870 -0.298 0.000 0.986 182 L CA -0.999 53.737 54.840 -0.174 0.000 0.820 182 L CB 1.840 43.839 42.059 -0.099 0.000 1.303 182 L HN 0.304 nan 8.230 nan 0.000 0.411 183 Y N 0.622 120.724 120.300 -0.331 0.000 2.320 183 Y HA 0.453 5.007 4.550 0.007 0.000 0.324 183 Y C 0.400 176.012 175.900 -0.480 0.000 1.190 183 Y CA -0.136 57.626 58.100 -0.563 0.000 1.215 183 Y CB 2.005 39.808 38.460 -1.094 0.000 1.221 183 Y HN 0.387 nan 8.280 nan 0.000 0.486 184 T N 4.849 119.443 114.554 0.067 0.000 2.971 184 T HA 0.596 4.951 4.350 0.007 0.000 0.304 184 T C -1.619 173.221 174.700 0.232 0.000 1.038 184 T CA -0.676 61.528 62.100 0.174 0.000 1.007 184 T CB 0.931 69.866 68.868 0.111 0.000 1.055 184 T HN 0.466 nan 8.240 nan 0.000 0.451 185 L N 0.701 122.092 121.223 0.280 0.000 2.540 185 L HA 1.004 5.348 4.340 0.007 0.000 0.256 185 L C -0.594 176.401 176.870 0.208 0.000 1.001 185 L CA -0.947 54.035 54.840 0.237 0.000 0.843 185 L CB 1.685 43.897 42.059 0.256 0.000 1.436 185 L HN 0.584 nan 8.230 nan 0.000 0.410 186 S N -0.088 115.752 115.700 0.233 0.000 2.568 186 S HA 0.883 5.357 4.470 0.007 0.000 0.293 186 S C -0.594 174.247 174.600 0.400 0.000 1.089 186 S CA -0.576 57.772 58.200 0.246 0.000 0.945 186 S CB 1.623 64.924 63.200 0.169 0.000 1.077 186 S HN 1.004 nan 8.310 nan 0.000 0.485 187 S N 1.138 117.063 115.700 0.375 0.000 2.502 187 S HA 0.731 5.205 4.470 0.007 0.000 0.304 187 S C -0.572 174.354 174.600 0.543 0.000 1.097 187 S CA -0.561 57.915 58.200 0.461 0.000 1.045 187 S CB 0.915 64.371 63.200 0.426 0.000 1.019 187 S HN 1.148 nan 8.310 nan 0.000 0.481 188 S N 3.339 119.286 115.700 0.411 0.000 2.473 188 S HA 0.734 5.208 4.470 0.007 0.000 0.307 188 S C -0.839 173.664 174.600 -0.161 0.000 1.094 188 S CA -0.689 57.623 58.200 0.187 0.000 1.070 188 S CB 1.447 64.819 63.200 0.287 0.000 1.019 188 S HN 0.704 nan 8.310 nan 0.000 0.480 189 V N 3.439 123.003 119.914 -0.584 0.000 2.487 189 V HA 0.633 4.757 4.120 0.007 0.000 0.298 189 V C -0.660 175.090 176.094 -0.573 0.000 1.028 189 V CA -0.122 61.663 62.300 -0.859 0.000 0.860 189 V CB 1.940 32.677 31.823 -1.810 0.000 0.991 189 V HN 1.103 nan 8.190 nan 0.000 0.427 190 T N 6.891 121.202 114.554 -0.404 0.000 2.758 190 T HA 0.613 4.968 4.350 0.007 0.000 0.285 190 T C -0.308 174.251 174.700 -0.235 0.000 0.981 190 T CA -0.214 61.721 62.100 -0.276 0.000 0.965 190 T CB 1.153 69.907 68.868 -0.191 0.000 0.927 190 T HN 0.940 nan 8.240 nan 0.000 0.448 191 V N 1.948 121.746 119.914 -0.193 0.000 3.126 191 V HA 0.820 4.944 4.120 0.007 0.000 0.314 191 V C -3.088 172.981 176.094 -0.043 0.000 1.138 191 V CA -3.470 58.761 62.300 -0.114 0.000 1.034 191 V CB 1.709 33.474 31.823 -0.097 0.000 1.075 191 V HN 0.423 nan 8.190 nan 0.000 0.442 192 P HA 0.196 nan 4.420 nan 0.000 0.271 192 P C 0.901 178.238 177.300 0.062 0.000 1.216 192 P CA 0.331 63.441 63.100 0.017 0.000 0.771 192 P CB 1.173 32.881 31.700 0.014 0.000 0.864 193 S N 2.514 118.253 115.700 0.065 0.000 2.440 193 S HA -0.164 4.311 4.470 0.007 0.000 0.240 193 S C 1.572 176.228 174.600 0.093 0.000 1.014 193 S CA 2.030 60.291 58.200 0.102 0.000 0.980 193 S CB -0.716 62.528 63.200 0.073 0.000 0.775 193 S HN 0.570 nan 8.310 nan 0.000 0.499 194 S N -0.895 114.841 115.700 0.061 0.000 2.575 194 S HA 0.221 4.695 4.470 0.007 0.000 0.215 194 S C 1.605 176.234 174.600 0.048 0.000 0.966 194 S CA 0.591 58.814 58.200 0.039 0.000 0.911 194 S CB 0.057 63.270 63.200 0.023 0.000 0.780 194 S HN 0.368 nan 8.310 nan 0.000 0.514 195 S N -0.185 115.565 115.700 0.084 0.000 2.486 195 S HA 0.284 4.758 4.470 0.007 0.000 0.220 195 S C -0.284 174.421 174.600 0.174 0.000 1.011 195 S CA -0.416 57.843 58.200 0.100 0.000 0.921 195 S CB 0.024 63.276 63.200 0.087 0.000 0.785 195 S HN 0.762 nan 8.310 nan 0.000 0.517 196 W N 1.005 122.300 121.300 -0.008 0.000 3.022 196 W HA 0.498 5.162 4.660 0.007 0.000 0.335 196 W C -2.848 173.672 176.519 0.002 0.000 1.133 196 W CA -1.815 55.530 57.345 0.001 0.000 1.219 196 W CB 1.458 30.915 29.460 -0.006 0.000 1.409 196 W HN -0.132 nan 8.180 nan 0.000 0.507 197 P HA -0.092 nan 4.420 nan 0.000 0.241 197 P C 1.599 178.607 177.300 -0.486 0.000 1.191 197 P CA 1.596 63.935 63.100 -1.267 0.000 0.771 197 P CB 0.238 31.206 31.700 -1.220 0.000 0.929 198 S N -1.234 114.311 115.700 -0.257 0.000 2.423 198 S HA -0.203 4.271 4.470 0.007 0.000 0.238 198 S C 0.836 175.396 174.600 -0.067 0.000 1.028 198 S CA 0.942 59.067 58.200 -0.126 0.000 1.000 198 S CB -0.681 62.479 63.200 -0.067 0.000 0.797 198 S HN 0.284 nan 8.310 nan 0.000 0.487 199 E N -0.088 120.095 120.200 -0.028 0.000 2.312 199 E HA 0.384 4.738 4.350 0.007 0.000 0.267 199 E C -1.292 175.373 176.600 0.107 0.000 0.894 199 E CA -0.632 55.793 56.400 0.041 0.000 0.773 199 E CB 1.805 31.547 29.700 0.070 0.000 1.241 199 E HN 0.045 nan 8.360 nan 0.000 0.432 200 T N 1.904 116.525 114.554 0.111 0.000 2.799 200 T HA 0.180 4.534 4.350 0.007 0.000 0.296 200 T C -0.624 174.210 174.700 0.225 0.000 0.947 200 T CA -0.074 62.121 62.100 0.159 0.000 1.141 200 T CB 0.182 69.115 68.868 0.109 0.000 0.891 200 T HN 0.148 nan 8.240 nan 0.000 0.533 201 V N 5.486 125.597 119.914 0.328 0.000 2.326 201 V HA 0.329 4.453 4.120 0.007 0.000 0.281 201 V C 0.377 176.668 176.094 0.328 0.000 1.015 201 V CA -0.670 61.823 62.300 0.322 0.000 0.823 201 V CB 1.480 33.473 31.823 0.284 0.000 1.009 201 V HN 0.893 nan 8.190 nan 0.000 0.436 202 T N 3.943 118.662 114.554 0.275 0.000 2.823 202 T HA 0.334 4.688 4.350 0.007 0.000 0.279 202 T C -0.184 174.539 174.700 0.039 0.000 0.998 202 T CA -0.305 61.888 62.100 0.154 0.000 0.994 202 T CB 1.207 70.120 68.868 0.074 0.000 0.960 202 T HN 0.854 nan 8.240 nan 0.000 0.448 203 c N 4.606 123.036 118.600 -0.283 0.000 2.273 203 c HA 0.636 5.210 4.570 0.007 0.000 0.328 203 c C -0.208 173.574 174.090 -0.514 0.000 1.275 203 c CA -1.081 54.687 56.329 -0.935 0.000 1.704 203 c CB -1.531 40.111 42.510 -1.446 0.000 2.326 203 c HN 0.915 nan 8.230 nan 0.000 0.517 204 N N 3.882 122.309 118.700 -0.456 0.000 2.444 204 N HA 0.575 5.319 4.740 0.007 0.000 0.262 204 N C -0.875 174.473 175.510 -0.269 0.000 0.974 204 N CA -0.585 52.304 53.050 -0.268 0.000 0.933 204 N CB 1.769 40.155 38.487 -0.168 0.000 1.137 204 N HN 0.580 nan 8.380 nan 0.000 0.498 205 V N 0.909 120.689 119.914 -0.224 0.000 2.630 205 V HA 0.867 4.991 4.120 0.007 0.000 0.305 205 V C -0.052 175.954 176.094 -0.146 0.000 1.046 205 V CA -0.784 61.393 62.300 -0.204 0.000 0.934 205 V CB 1.406 33.097 31.823 -0.220 0.000 1.003 205 V HN 0.810 nan 8.190 nan 0.000 0.451 206 A N 2.228 124.970 122.820 -0.130 0.000 2.422 206 A HA 0.694 5.018 4.320 0.007 0.000 0.302 206 A C -0.870 176.686 177.584 -0.047 0.000 1.041 206 A CA -0.452 51.537 52.037 -0.080 0.000 0.708 206 A CB 1.196 20.152 19.000 -0.073 0.000 1.257 206 A HN 0.978 nan 8.150 nan 0.000 0.414 207 H N 5.213 124.200 119.070 -0.138 0.000 2.569 207 H HA 0.242 4.802 4.556 0.007 0.000 0.247 207 H C -2.073 173.215 175.328 -0.066 0.000 1.346 207 H CA -1.716 54.254 56.048 -0.130 0.000 1.502 207 H CB 1.585 31.267 29.762 -0.134 0.000 1.512 207 H HN 0.499 nan 8.280 nan 0.000 0.502 208 P HA -0.220 nan 4.420 nan 0.000 0.217 208 P C 1.429 178.606 177.300 -0.205 0.000 1.151 208 P CA 1.627 64.635 63.100 -0.153 0.000 0.849 208 P CB 0.280 31.907 31.700 -0.123 0.000 0.787 209 A N 1.164 123.730 122.820 -0.424 0.000 1.873 209 A HA -0.195 4.129 4.320 0.007 0.000 0.218 209 A C 2.208 179.725 177.584 -0.110 0.000 1.193 209 A CA 2.863 54.707 52.037 -0.321 0.000 0.629 209 A CB -1.579 17.133 19.000 -0.480 0.000 0.826 209 A HN 0.443 nan 8.150 nan 0.000 0.447 210 S N -1.475 114.227 115.700 0.003 0.000 2.679 210 S HA 0.329 4.803 4.470 0.007 0.000 0.233 210 S C 0.493 175.155 174.600 0.104 0.000 0.951 210 S CA 0.622 58.931 58.200 0.181 0.000 0.973 210 S CB -0.404 63.027 63.200 0.384 0.000 0.778 210 S HN 0.741 nan 8.310 nan 0.000 0.477 211 S N 0.870 116.589 115.700 0.032 0.000 3.420 211 S HA -0.146 4.329 4.470 0.007 0.000 0.367 211 S C 0.209 174.826 174.600 0.027 0.000 1.063 211 S CA 1.139 59.349 58.200 0.015 0.000 1.073 211 S CB -2.114 61.094 63.200 0.014 0.000 0.905 211 S HN 0.804 nan 8.310 nan 0.000 0.485 212 T N 2.131 116.717 114.554 0.053 0.000 2.795 212 T HA 0.480 4.834 4.350 0.007 0.000 0.282 212 T C 0.037 174.738 174.700 0.002 0.000 0.980 212 T CA -0.405 61.716 62.100 0.035 0.000 1.012 212 T CB 1.243 70.144 68.868 0.054 0.000 0.936 212 T HN 0.173 nan 8.240 nan 0.000 0.457 213 K N 2.509 122.897 120.400 -0.020 0.000 2.579 213 K HA 0.627 4.951 4.320 0.007 0.000 0.250 213 K C -1.443 175.127 176.600 -0.050 0.000 0.952 213 K CA -0.592 55.672 56.287 -0.040 0.000 0.857 213 K CB 2.030 34.511 32.500 -0.032 0.000 1.123 213 K HN 0.294 nan 8.250 nan 0.000 0.433 214 V N 2.591 122.459 119.914 -0.076 0.000 2.656 214 V HA 0.319 4.444 4.120 0.007 0.000 0.307 214 V C -1.066 174.966 176.094 -0.103 0.000 1.051 214 V CA -0.865 61.385 62.300 -0.083 0.000 0.893 214 V CB 2.154 33.918 31.823 -0.099 0.000 0.999 214 V HN 0.690 nan 8.190 nan 0.000 0.426 215 D N 3.624 123.975 120.400 -0.081 0.000 2.425 215 D HA 0.382 5.026 4.640 0.007 0.000 0.240 215 D C -0.556 175.702 176.300 -0.070 0.000 1.080 215 D CA -0.581 53.367 54.000 -0.086 0.000 0.836 215 D CB 2.286 43.054 40.800 -0.053 0.000 1.125 215 D HN 0.288 nan 8.370 nan 0.000 0.525 216 K N 1.952 122.294 120.400 -0.097 0.000 2.265 216 K HA 0.206 4.530 4.320 0.007 0.000 0.267 216 K C -0.555 176.045 176.600 0.000 0.000 0.994 216 K CA -0.682 55.576 56.287 -0.048 0.000 0.860 216 K CB 0.998 33.458 32.500 -0.067 0.000 1.099 216 K HN 0.091 nan 8.250 nan 0.000 0.448 217 K N 5.926 126.359 120.400 0.055 0.000 2.276 217 K HA 0.229 4.553 4.320 0.007 0.000 0.285 217 K C -0.381 176.320 176.600 0.169 0.000 1.062 217 K CA -0.597 55.759 56.287 0.115 0.000 0.918 217 K CB 0.460 33.021 32.500 0.102 0.000 1.055 217 K HN 0.535 nan 8.250 nan 0.000 0.477 218 I N 6.397 127.115 120.570 0.246 0.000 2.396 218 I HA 0.070 4.244 4.170 0.007 0.000 0.289 218 I C 0.230 176.622 176.117 0.458 0.000 1.056 218 I CA -0.364 61.114 61.300 0.296 0.000 1.365 218 I CB 0.390 38.529 38.000 0.231 0.000 1.407 218 I HN 0.365 nan 8.210 nan 0.000 0.509 219 V N 6.320 126.463 119.914 0.382 0.000 2.680 219 V HA 0.700 4.824 4.120 0.007 0.000 0.309 219 V C -2.414 173.908 176.094 0.381 0.000 1.052 219 V CA -1.972 60.531 62.300 0.339 0.000 0.908 219 V CB 1.652 33.577 31.823 0.169 0.000 1.001 219 V HN 0.583 nan 8.190 nan 0.000 0.431 220 P HA 0.180 nan 4.420 nan 0.000 0.269 220 P C -0.704 176.687 177.300 0.152 0.000 1.217 220 P CA -0.120 63.099 63.100 0.198 0.000 0.783 220 P CB 0.611 32.228 31.700 -0.138 0.000 0.898 221 R N 0.837 121.429 120.500 0.152 0.000 2.308 221 R HA 0.516 4.861 4.340 0.007 0.000 0.305 221 R C 0.665 177.001 176.300 0.059 0.000 1.053 221 R CA -0.523 55.637 56.100 0.100 0.000 0.957 221 R CB 0.862 31.221 30.300 0.099 0.000 1.022 221 R HN 0.560 nan 8.270 nan 0.000 0.461 222 A N 0.000 122.845 122.820 0.042 0.000 2.254 222 A HA 0.000 4.324 4.320 0.007 0.000 0.244 222 A CA 0.000 52.051 52.037 0.024 0.000 0.836 222 A CB 0.000 19.012 19.000 0.020 0.000 0.831 222 A HN 0.000 nan 8.150 nan 0.000 0.486