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 2fec_1_J 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 0.000 176.178 176.094 0.140 0.000 1.182 2 V CA 0.000 62.403 62.300 0.172 0.000 1.235 2 V CB 0.000 31.839 31.823 0.027 0.000 1.184 3 R N 4.001 124.601 120.500 0.167 0.000 2.480 3 R HA 0.784 5.130 4.340 0.011 0.000 0.306 3 R C -1.410 174.965 176.300 0.125 0.000 0.958 3 R CA -0.866 55.304 56.100 0.117 0.000 0.861 3 R CB 2.068 32.410 30.300 0.069 0.000 1.171 3 R HN 0.894 nan 8.270 nan 0.000 0.445 4 L N 5.144 126.438 121.223 0.119 0.000 2.272 4 L HA 0.434 4.781 4.340 0.011 0.000 0.289 4 L C -0.426 176.484 176.870 0.067 0.000 1.032 4 L CA -0.608 54.284 54.840 0.087 0.000 0.810 4 L CB 1.573 43.692 42.059 0.099 0.000 1.205 4 L HN 0.345 nan 8.230 nan 0.000 0.422 5 L N 5.898 127.139 121.223 0.029 0.000 2.384 5 L HA 0.338 4.684 4.340 0.011 0.000 0.261 5 L C -0.251 176.649 176.870 0.049 0.000 1.024 5 L CA -0.357 54.507 54.840 0.040 0.000 0.899 5 L CB 1.275 43.346 42.059 0.021 0.000 1.243 5 L HN 0.663 nan 8.230 nan 0.000 0.449 6 E N 2.986 123.242 120.200 0.094 0.000 2.200 6 E HA 0.412 4.769 4.350 0.011 0.000 0.283 6 E C -0.798 175.888 176.600 0.142 0.000 1.015 6 E CA -0.352 56.145 56.400 0.162 0.000 0.819 6 E CB 1.836 31.706 29.700 0.283 0.000 1.081 6 E HN 0.503 nan 8.360 nan 0.000 0.397 7 S N 1.063 116.846 115.700 0.138 0.000 2.745 7 S HA 0.766 5.242 4.470 0.011 0.000 0.306 7 S C 0.756 175.409 174.600 0.088 0.000 1.137 7 S CA -0.313 57.944 58.200 0.094 0.000 0.900 7 S CB 1.458 64.699 63.200 0.069 0.000 1.176 7 S HN 1.128 nan 8.310 nan 0.000 0.520 8 G N -0.875 107.952 108.800 0.046 0.000 2.159 8 G HA2 0.047 4.014 3.960 0.011 0.000 0.227 8 G HA3 0.047 4.014 3.960 0.011 0.000 0.227 8 G C 0.536 175.417 174.900 -0.032 0.000 0.986 8 G CA 0.016 45.125 45.100 0.015 0.000 0.651 8 G HN 1.312 nan 8.290 nan 0.000 0.523 9 G N -1.024 107.761 108.800 -0.025 0.000 2.563 9 G HA2 0.866 4.833 3.960 0.011 0.000 0.283 9 G HA3 0.866 4.833 3.960 0.011 0.000 0.283 9 G C 0.795 175.677 174.900 -0.031 0.000 1.309 9 G CA 0.990 46.060 45.100 -0.050 0.000 1.022 9 G HN 1.826 nan 8.290 nan 0.000 0.501 10 G N -1.675 107.108 108.800 -0.029 0.000 2.240 10 G HA2 0.366 4.332 3.960 0.011 0.000 0.199 10 G HA3 0.366 4.332 3.960 0.011 0.000 0.199 10 G C -1.368 173.529 174.900 -0.004 0.000 1.342 10 G CA -0.092 45.000 45.100 -0.013 0.000 1.145 10 G HN 1.401 nan 8.290 nan 0.000 0.477 11 L N 1.062 122.296 121.223 0.018 0.000 2.307 11 L HA 0.829 5.175 4.340 0.011 0.000 0.282 11 L C 0.278 177.172 176.870 0.039 0.000 1.051 11 L CA -0.609 54.261 54.840 0.050 0.000 0.804 11 L CB 1.611 43.733 42.059 0.104 0.000 1.197 11 L HN 1.487 nan 8.230 nan 0.000 0.431 12 V N 1.640 121.579 119.914 0.042 0.000 2.971 12 V HA 0.579 4.705 4.120 0.011 0.000 0.309 12 V C -0.682 175.432 176.094 0.033 0.000 1.130 12 V CA -0.923 61.390 62.300 0.022 0.000 0.964 12 V CB 1.536 33.352 31.823 -0.011 0.000 1.029 12 V HN 0.829 nan 8.190 nan 0.000 0.427 13 Q N 2.594 122.404 119.800 0.017 0.000 2.288 13 Q HA 0.420 4.767 4.340 0.011 0.000 0.254 13 Q C -2.503 173.496 176.000 -0.002 0.000 0.932 13 Q CA -1.665 54.144 55.803 0.009 0.000 0.902 13 Q CB 1.053 29.789 28.738 -0.003 0.000 1.203 13 Q HN 0.555 nan 8.270 nan 0.000 0.415 14 P HA -0.121 nan 4.420 nan 0.000 0.263 14 P C 0.505 177.793 177.300 -0.020 0.000 1.175 14 P CA 1.275 64.370 63.100 -0.008 0.000 0.761 14 P CB 0.293 31.989 31.700 -0.007 0.000 0.794 15 G N 1.673 110.456 108.800 -0.028 0.000 2.159 15 G HA2 -0.172 3.795 3.960 0.011 0.000 0.256 15 G HA3 -0.172 3.795 3.960 0.011 0.000 0.256 15 G C 0.655 175.530 174.900 -0.042 0.000 0.977 15 G CA -0.010 45.067 45.100 -0.038 0.000 0.652 15 G HN 0.878 nan 8.290 nan 0.000 0.531 16 G N -0.579 108.197 108.800 -0.040 0.000 2.630 16 G HA2 0.846 4.812 3.960 0.011 0.000 0.223 16 G HA3 0.846 4.812 3.960 0.011 0.000 0.223 16 G C 0.298 175.163 174.900 -0.058 0.000 1.434 16 G CA 0.816 45.890 45.100 -0.043 0.000 1.057 16 G HN 1.882 nan 8.290 nan 0.000 0.570 17 S N -1.765 113.899 115.700 -0.060 0.000 2.615 17 S HA 0.704 5.180 4.470 0.011 0.000 0.269 17 S C -1.203 173.351 174.600 -0.077 0.000 1.161 17 S CA -0.402 57.751 58.200 -0.078 0.000 0.817 17 S CB 1.328 64.478 63.200 -0.084 0.000 1.131 17 S HN 1.620 nan 8.310 nan 0.000 0.467 18 L N -1.092 120.073 121.223 -0.096 0.000 2.591 18 L HA 0.684 5.031 4.340 0.011 0.000 0.257 18 L C -1.315 175.486 176.870 -0.117 0.000 0.935 18 L CA -0.995 53.786 54.840 -0.099 0.000 0.873 18 L CB 2.000 43.996 42.059 -0.106 0.000 1.397 18 L HN 0.842 nan 8.230 nan 0.000 0.414 19 K N 3.132 123.478 120.400 -0.090 0.000 2.300 19 K HA 0.569 4.896 4.320 0.011 0.000 0.264 19 K C -1.024 175.555 176.600 -0.035 0.000 1.083 19 K CA -0.555 55.691 56.287 -0.069 0.000 0.958 19 K CB 0.807 33.267 32.500 -0.066 0.000 1.318 19 K HN 0.707 nan 8.250 nan 0.000 0.448 20 L N 2.477 123.631 121.223 -0.115 0.000 2.426 20 L HA 0.154 4.501 4.340 0.011 0.000 0.271 20 L C 0.014 176.975 176.870 0.152 0.000 1.169 20 L CA 0.120 54.896 54.840 -0.107 0.000 0.836 20 L CB 1.402 43.191 42.059 -0.450 0.000 1.112 20 L HN 0.627 nan 8.230 nan 0.000 0.465 21 S N 0.778 116.631 115.700 0.255 0.000 2.600 21 S HA 0.553 5.030 4.470 0.011 0.000 0.300 21 S C -1.159 173.627 174.600 0.309 0.000 1.087 21 S CA -0.646 57.742 58.200 0.314 0.000 0.965 21 S CB 2.072 65.441 63.200 0.282 0.000 1.089 21 S HN 0.717 nan 8.310 nan 0.000 0.496 22 c N 2.470 121.130 118.600 0.101 0.000 2.571 22 c HA 0.787 5.364 4.570 0.011 0.000 0.343 22 c C -0.267 173.726 174.090 -0.162 0.000 1.082 22 c CA -0.419 55.906 56.329 -0.007 0.000 1.339 22 c CB -0.958 41.467 42.510 -0.141 0.000 1.893 22 c HN 0.980 nan 8.230 nan 0.000 0.445 23 A N 4.646 127.393 122.820 -0.123 0.000 2.274 23 A HA 0.832 5.158 4.320 0.011 0.000 0.309 23 A C 0.220 177.690 177.584 -0.191 0.000 1.226 23 A CA 0.166 52.091 52.037 -0.187 0.000 0.853 23 A CB 0.682 19.616 19.000 -0.110 0.000 1.146 23 A HN 1.920 nan 8.150 nan 0.000 0.518 24 A N 2.502 125.122 122.820 -0.334 0.000 2.317 24 A HA 0.790 5.116 4.320 0.011 0.000 0.327 24 A C 0.129 177.543 177.584 -0.284 0.000 1.178 24 A CA 0.038 51.893 52.037 -0.302 0.000 0.817 24 A CB 0.654 19.362 19.000 -0.486 0.000 1.189 24 A HN 1.979 nan 8.150 nan 0.000 0.489 25 S N 0.831 116.440 115.700 -0.152 0.000 2.614 25 S HA 0.706 5.183 4.470 0.011 0.000 0.275 25 S C 0.152 174.763 174.600 0.018 0.000 1.161 25 S CA 0.127 58.264 58.200 -0.105 0.000 0.969 25 S CB 1.116 64.282 63.200 -0.056 0.000 1.059 25 S HN 2.534 nan 8.310 nan 0.000 0.482 26 G N 1.198 110.011 108.800 0.021 0.000 2.273 26 G HA2 0.116 4.082 3.960 0.011 0.000 0.162 26 G HA3 0.116 4.082 3.960 0.011 0.000 0.162 26 G C -0.367 174.711 174.900 0.296 0.000 1.006 26 G CA 0.124 45.322 45.100 0.163 0.000 0.704 26 G HN 1.962 nan 8.290 nan 0.000 0.487 27 F N -0.732 119.230 119.950 0.019 0.000 2.688 27 F HA 0.664 5.197 4.527 0.010 0.000 0.308 27 F C -0.876 174.989 175.800 0.109 0.000 1.117 27 F CA -1.750 56.281 58.000 0.052 0.000 0.976 27 F CB 0.600 39.604 39.000 0.007 0.000 1.291 27 F HN -0.036 nan 8.300 nan 0.000 0.439 28 D N 2.197 122.720 120.400 0.206 0.000 2.536 28 D HA -0.118 4.529 4.640 0.011 0.000 0.260 28 D C 0.667 177.085 176.300 0.197 0.000 1.270 28 D CA 0.708 54.804 54.000 0.159 0.000 0.934 28 D CB 0.052 40.975 40.800 0.204 0.000 1.129 28 D HN 0.642 nan 8.370 nan 0.000 0.533 29 Y N 3.358 123.560 120.300 -0.163 0.000 2.352 29 Y HA -0.106 4.450 4.550 0.010 0.000 0.292 29 Y C 1.112 177.083 175.900 0.118 0.000 1.136 29 Y CA 0.665 58.647 58.100 -0.197 0.000 1.227 29 Y CB -0.068 38.219 38.460 -0.288 0.000 0.991 29 Y HN 0.264 nan 8.280 nan 0.000 0.545 30 S N 0.434 116.173 115.700 0.066 0.000 2.618 30 S HA 0.062 4.539 4.470 0.011 0.000 0.254 30 S C 0.806 175.464 174.600 0.098 0.000 1.284 30 S CA 0.001 58.208 58.200 0.012 0.000 0.975 30 S CB 0.325 63.544 63.200 0.033 0.000 1.022 30 S HN 0.374 nan 8.310 nan 0.000 0.571 31 R N -1.924 118.586 120.500 0.016 0.000 4.108 31 R HA -0.212 4.134 4.340 0.011 0.000 0.432 31 R C -0.761 175.515 176.300 -0.040 0.000 0.892 31 R CA 1.730 57.818 56.100 -0.019 0.000 1.711 31 R CB -2.029 28.244 30.300 -0.045 0.000 2.361 31 R HN 0.674 nan 8.270 nan 0.000 0.497 32 Y N -0.710 119.631 120.300 0.067 0.000 2.342 32 Y HA 0.293 4.849 4.550 0.010 0.000 0.334 32 Y C 0.615 176.526 175.900 0.017 0.000 1.067 32 Y CA -0.952 57.241 58.100 0.156 0.000 1.128 32 Y CB 0.809 39.377 38.460 0.179 0.000 1.200 32 Y HN -0.087 nan 8.280 nan 0.000 0.464 33 W N 4.488 125.902 121.300 0.189 0.000 2.261 33 W HA 0.445 5.111 4.660 0.010 0.000 0.323 33 W C -0.599 175.947 176.519 0.046 0.000 1.243 33 W CA -0.438 56.920 57.345 0.021 0.000 1.210 33 W CB 0.556 29.923 29.460 -0.155 0.000 1.149 33 W HN 0.130 nan 8.180 nan 0.000 0.562 34 M N 2.790 122.494 119.600 0.173 0.000 2.395 34 M HA 0.393 4.879 4.480 0.011 0.000 0.307 34 M C -0.430 175.930 176.300 0.099 0.000 1.091 34 M CA -0.821 54.533 55.300 0.090 0.000 0.919 34 M CB 1.749 34.354 32.600 0.010 0.000 1.662 34 M HN 0.354 nan 8.290 nan 0.000 0.440 35 S N 1.348 117.070 115.700 0.037 0.000 2.627 35 S HA 0.805 5.281 4.470 0.011 0.000 0.283 35 S C -2.288 172.244 174.600 -0.114 0.000 1.127 35 S CA -0.490 57.794 58.200 0.141 0.000 0.863 35 S CB 1.289 64.768 63.200 0.464 0.000 1.121 35 S HN 0.617 nan 8.310 nan 0.000 0.479 36 W N 1.761 123.121 121.300 0.101 0.000 2.532 36 W HA 0.665 5.330 4.660 0.009 0.000 0.321 36 W C -1.127 175.363 176.519 -0.048 0.000 1.037 36 W CA -0.576 56.791 57.345 0.037 0.000 1.220 36 W CB 1.841 31.320 29.460 0.032 0.000 1.361 36 W HN 0.388 nan 8.180 nan 0.000 0.468 37 V N 4.788 124.823 119.914 0.202 0.000 2.483 37 V HA 0.497 4.624 4.120 0.011 0.000 0.297 37 V C -0.101 176.102 176.094 0.182 0.000 1.027 37 V CA -1.197 61.149 62.300 0.077 0.000 0.855 37 V CB 1.457 33.159 31.823 -0.202 0.000 0.995 37 V HN 0.564 nan 8.190 nan 0.000 0.424 38 R N 3.926 124.398 120.500 -0.047 0.000 2.540 38 R HA 0.732 5.079 4.340 0.011 0.000 0.287 38 R C -0.708 175.560 176.300 -0.053 0.000 0.980 38 R CA -0.727 55.205 56.100 -0.280 0.000 0.966 38 R CB 1.901 31.671 30.300 -0.884 0.000 1.106 38 R HN 0.662 nan 8.270 nan 0.000 0.480 39 Q N 2.458 122.252 119.800 -0.010 0.000 2.347 39 Q HA 0.379 4.726 4.340 0.011 0.000 0.265 39 Q C -1.153 174.859 176.000 0.021 0.000 1.024 39 Q CA -0.651 55.196 55.803 0.073 0.000 0.731 39 Q CB 1.974 30.844 28.738 0.220 0.000 1.245 39 Q HN 0.863 nan 8.270 nan 0.000 0.472 40 A N 5.602 128.432 122.820 0.017 0.000 2.522 40 A HA 0.295 4.622 4.320 0.011 0.000 0.256 40 A C -2.215 175.391 177.584 0.037 0.000 1.086 40 A CA -0.873 51.181 52.037 0.027 0.000 0.763 40 A CB -0.305 18.715 19.000 0.034 0.000 1.024 40 A HN 0.547 nan 8.150 nan 0.000 0.502 41 P HA 0.079 nan 4.420 nan 0.000 0.259 41 P C 1.004 178.323 177.300 0.031 0.000 1.163 41 P CA 2.131 65.250 63.100 0.031 0.000 0.760 41 P CB 0.292 32.008 31.700 0.026 0.000 0.762 42 G N 1.803 110.620 108.800 0.029 0.000 2.323 42 G HA2 -0.278 3.689 3.960 0.011 0.000 0.292 42 G HA3 -0.278 3.689 3.960 0.011 0.000 0.292 42 G C 0.089 175.006 174.900 0.029 0.000 1.040 42 G CA 0.332 45.448 45.100 0.026 0.000 0.942 42 G HN 0.598 nan 8.290 nan 0.000 0.506 43 K N -1.599 118.820 120.400 0.032 0.000 2.373 43 K HA 0.617 4.943 4.320 0.011 0.000 0.274 43 K C 0.988 177.609 176.600 0.035 0.000 1.024 43 K CA -0.481 55.826 56.287 0.033 0.000 0.867 43 K CB 0.935 33.457 32.500 0.037 0.000 1.524 43 K HN 0.367 nan 8.250 nan 0.000 0.406 44 G N 0.584 109.407 108.800 0.038 0.000 2.683 44 G HA2 0.347 4.314 3.960 0.011 0.000 0.260 44 G HA3 0.347 4.314 3.960 0.011 0.000 0.260 44 G C -0.610 174.322 174.900 0.053 0.000 1.238 44 G CA -0.458 44.668 45.100 0.042 0.000 0.934 44 G HN 0.294 nan 8.290 nan 0.000 0.534 45 L N 0.730 121.990 121.223 0.061 0.000 2.295 45 L HA 0.426 4.773 4.340 0.011 0.000 0.285 45 L C -0.134 176.790 176.870 0.090 0.000 1.035 45 L CA -0.738 54.152 54.840 0.083 0.000 0.806 45 L CB 1.525 43.638 42.059 0.090 0.000 1.214 45 L HN 0.258 nan 8.230 nan 0.000 0.426 46 K N 2.500 122.950 120.400 0.083 0.000 2.316 46 K HA 0.283 4.610 4.320 0.011 0.000 0.251 46 K C -1.234 175.442 176.600 0.127 0.000 0.934 46 K CA -0.620 55.731 56.287 0.107 0.000 0.802 46 K CB 2.333 34.877 32.500 0.074 0.000 1.171 46 K HN 0.429 nan 8.250 nan 0.000 0.426 47 W N 4.765 126.066 121.300 0.001 0.000 2.316 47 W HA 0.211 4.877 4.660 0.009 0.000 0.311 47 W C 0.269 176.786 176.519 -0.004 0.000 1.217 47 W CA -0.550 56.803 57.345 0.014 0.000 1.199 47 W CB 0.464 29.996 29.460 0.120 0.000 1.202 47 W HN 0.489 nan 8.180 nan 0.000 0.528 48 I N 4.141 124.269 120.570 -0.735 0.000 2.726 48 I HA 0.401 4.577 4.170 0.011 0.000 0.243 48 I C 1.224 176.542 176.117 -1.331 0.000 1.082 48 I CA 0.947 61.709 61.300 -0.897 0.000 1.447 48 I CB -1.441 36.203 38.000 -0.593 0.000 1.250 48 I HN 0.559 nan 8.210 nan 0.000 0.453 49 G N 0.675 108.737 108.800 -1.230 0.000 2.619 49 G HA2 0.590 4.556 3.960 0.011 0.000 0.305 49 G HA3 0.590 4.556 3.960 0.011 0.000 0.305 49 G C -1.679 173.196 174.900 -0.040 0.000 1.330 49 G CA -0.311 44.282 45.100 -0.845 0.000 0.789 49 G HN 0.351 nan 8.290 nan 0.000 0.487 50 E N -1.705 118.595 120.200 0.166 0.000 2.390 50 E HA 0.683 5.039 4.350 0.011 0.000 0.280 50 E C -1.910 174.808 176.600 0.196 0.000 0.992 50 E CA -0.925 55.675 56.400 0.334 0.000 0.790 50 E CB 2.534 32.540 29.700 0.509 0.000 1.248 50 E HN 0.656 nan 8.360 nan 0.000 0.447 51 I N 2.224 122.898 120.570 0.174 0.000 2.656 51 I HA 0.352 4.528 4.170 0.011 0.000 0.292 51 I C -1.508 174.401 176.117 -0.346 0.000 1.144 51 I CA -0.878 60.402 61.300 -0.033 0.000 1.038 51 I CB 1.856 39.846 38.000 -0.017 0.000 1.244 51 I HN 0.755 nan 8.210 nan 0.000 0.420 52 N N 6.977 125.124 118.700 -0.922 0.000 2.463 52 N HA 0.459 5.206 4.740 0.011 0.000 0.270 52 N C -2.475 172.597 175.510 -0.730 0.000 1.205 52 N CA -1.946 50.167 53.050 -1.561 0.000 0.974 52 N CB 0.093 37.306 38.487 -2.124 0.000 1.197 52 N HN 0.217 nan 8.380 nan 0.000 0.504 53 P HA -0.199 nan 4.420 nan 0.000 0.214 53 P C 1.174 178.339 177.300 -0.224 0.000 1.169 53 P CA 1.877 64.781 63.100 -0.326 0.000 0.908 53 P CB -0.044 31.511 31.700 -0.242 0.000 0.791 54 V N -3.623 116.159 119.914 -0.220 0.000 3.444 54 V HA -0.031 4.095 4.120 0.011 0.000 0.271 54 V C 0.881 176.901 176.094 -0.122 0.000 1.188 54 V CA 1.069 63.288 62.300 -0.134 0.000 1.168 54 V CB -1.802 29.958 31.823 -0.105 0.000 0.810 54 V HN 0.159 nan 8.190 nan 0.000 0.500 55 S N 0.118 115.713 115.700 -0.176 0.000 3.380 55 S HA -0.239 4.238 4.470 0.011 0.000 0.300 55 S C 1.382 175.924 174.600 -0.096 0.000 1.255 55 S CA 1.208 59.334 58.200 -0.124 0.000 0.963 55 S CB -2.091 61.085 63.200 -0.041 0.000 1.106 55 S HN 1.190 nan 8.310 nan 0.000 0.629 56 S N -0.882 114.746 115.700 -0.120 0.000 2.593 56 S HA 0.301 4.778 4.470 0.011 0.000 0.217 56 S C 0.440 175.013 174.600 -0.045 0.000 0.966 56 S CA 0.309 58.470 58.200 -0.065 0.000 0.914 56 S CB 0.291 63.458 63.200 -0.055 0.000 0.776 56 S HN 0.440 nan 8.310 nan 0.000 0.523 57 T N 2.209 116.713 114.554 -0.083 0.000 2.949 57 T HA 0.596 4.952 4.350 0.011 0.000 0.300 57 T C -0.974 173.723 174.700 -0.005 0.000 0.988 57 T CA -0.404 61.697 62.100 0.003 0.000 0.993 57 T CB 1.129 70.076 68.868 0.132 0.000 0.984 57 T HN 0.234 nan 8.240 nan 0.000 0.442 58 I N 3.737 124.305 120.570 -0.003 0.000 2.498 58 I HA 0.496 4.673 4.170 0.011 0.000 0.290 58 I C -0.617 175.405 176.117 -0.157 0.000 1.032 58 I CA -0.918 60.326 61.300 -0.092 0.000 1.073 58 I CB 1.848 39.770 38.000 -0.131 0.000 1.251 58 I HN 0.412 nan 8.210 nan 0.000 0.426 59 N N 5.511 124.097 118.700 -0.191 0.000 2.296 59 N HA 0.492 5.238 4.740 0.011 0.000 0.294 59 N C -1.497 173.851 175.510 -0.271 0.000 1.033 59 N CA -0.636 52.380 53.050 -0.057 0.000 0.839 59 N CB 2.108 40.751 38.487 0.259 0.000 1.395 59 N HN 0.382 nan 8.380 nan 0.000 0.479 60 Y N -0.629 119.724 120.300 0.088 0.000 2.549 60 Y HA 0.364 4.918 4.550 0.006 0.000 0.339 60 Y C 1.291 177.141 175.900 -0.083 0.000 1.053 60 Y CA -0.872 57.111 58.100 -0.195 0.000 1.105 60 Y CB 1.304 39.756 38.460 -0.013 0.000 1.258 60 Y HN 0.282 nan 8.280 nan 0.000 0.478 61 T N 2.559 117.030 114.554 -0.137 0.000 2.903 61 T HA 0.118 4.474 4.350 0.011 0.000 0.314 61 T C -2.425 172.415 174.700 0.233 0.000 1.078 61 T CA -1.243 60.976 62.100 0.198 0.000 1.114 61 T CB 0.122 69.059 68.868 0.114 0.000 0.987 61 T HN 0.305 nan 8.240 nan 0.000 0.548 62 P HA 0.126 nan 4.420 nan 0.000 0.231 62 P C -0.885 176.515 177.300 0.166 0.000 1.210 62 P CA 0.491 63.700 63.100 0.181 0.000 1.332 62 P CB -0.197 31.596 31.700 0.154 0.000 1.594 63 S N 1.660 117.467 115.700 0.179 0.000 2.638 63 S HA 0.538 5.015 4.470 0.011 0.000 0.274 63 S C -0.361 174.296 174.600 0.095 0.000 1.157 63 S CA -0.803 57.500 58.200 0.172 0.000 0.826 63 S CB 0.548 63.953 63.200 0.341 0.000 1.139 63 S HN 0.062 nan 8.310 nan 0.000 0.474 64 L N 2.429 123.658 121.223 0.010 0.000 2.456 64 L HA 0.346 4.692 4.340 0.011 0.000 0.246 64 L C 1.742 178.565 176.870 -0.078 0.000 1.238 64 L CA -0.112 54.703 54.840 -0.042 0.000 0.826 64 L CB 0.211 42.226 42.059 -0.073 0.000 1.150 64 L HN 0.763 nan 8.230 nan 0.000 0.514 65 K N -0.137 120.222 120.400 -0.069 0.000 2.280 65 K HA -0.133 4.194 4.320 0.011 0.000 0.202 65 K C 0.182 176.723 176.600 -0.097 0.000 1.047 65 K CA 1.280 57.532 56.287 -0.058 0.000 0.942 65 K CB 0.065 32.543 32.500 -0.037 0.000 0.739 65 K HN 0.503 nan 8.250 nan 0.000 0.457 66 D N -0.674 119.630 120.400 -0.160 0.000 3.120 66 D HA 0.019 4.665 4.640 0.011 0.000 0.331 66 D C 0.358 176.475 176.300 -0.305 0.000 1.595 66 D CA 0.094 53.974 54.000 -0.200 0.000 0.771 66 D CB 0.450 41.173 40.800 -0.129 0.000 1.274 66 D HN -0.163 nan 8.370 nan 0.000 0.503 67 K N -0.393 119.737 120.400 -0.450 0.000 2.148 67 K HA 0.053 4.379 4.320 0.011 0.000 0.204 67 K C -0.096 175.905 176.600 -0.998 0.000 1.050 67 K CA 1.123 56.948 56.287 -0.771 0.000 0.942 67 K CB 0.118 31.999 32.500 -1.031 0.000 0.724 67 K HN 0.045 nan 8.250 nan 0.000 0.446 68 F N -0.158 119.572 119.950 -0.366 0.000 2.547 68 F HA 0.426 4.958 4.527 0.009 0.000 0.316 68 F C -0.420 175.128 175.800 -0.420 0.000 1.121 68 F CA -1.074 56.701 58.000 -0.374 0.000 0.911 68 F CB 1.659 40.443 39.000 -0.359 0.000 1.179 68 F HN -0.328 nan 8.300 nan 0.000 0.443 69 I N 4.600 125.205 120.570 0.058 0.000 2.778 69 I HA 0.302 4.479 4.170 0.011 0.000 0.285 69 I C -0.633 175.649 176.117 0.274 0.000 1.236 69 I CA -0.129 61.257 61.300 0.143 0.000 1.089 69 I CB 0.290 38.322 38.000 0.054 0.000 1.601 69 I HN 0.485 nan 8.210 nan 0.000 0.573 70 I N 3.856 124.717 120.570 0.485 0.000 2.517 70 I HA 0.135 4.311 4.170 0.011 0.000 0.285 70 I C 0.502 176.809 176.117 0.316 0.000 1.106 70 I CA 0.610 62.154 61.300 0.407 0.000 1.402 70 I CB 0.498 38.746 38.000 0.414 0.000 1.399 70 I HN 0.572 nan 8.210 nan 0.000 0.535 71 S N 6.345 122.237 115.700 0.320 0.000 2.556 71 S HA 0.812 5.288 4.470 0.011 0.000 0.271 71 S C -0.690 174.100 174.600 0.317 0.000 1.135 71 S CA -1.183 57.175 58.200 0.264 0.000 0.858 71 S CB 2.399 65.733 63.200 0.222 0.000 1.114 71 S HN 0.748 nan 8.310 nan 0.000 0.468 72 R N -0.249 120.393 120.500 0.237 0.000 2.912 72 R HA 0.842 5.188 4.340 0.011 0.000 0.262 72 R C -1.913 174.520 176.300 0.223 0.000 1.057 72 R CA -0.720 55.515 56.100 0.226 0.000 0.981 72 R CB 1.303 31.709 30.300 0.177 0.000 1.201 72 R HN 0.566 nan 8.270 nan 0.000 0.484 73 D N -0.091 120.436 120.400 0.212 0.000 2.330 73 D HA 0.236 4.882 4.640 0.011 0.000 0.249 73 D C -0.430 175.959 176.300 0.149 0.000 1.306 73 D CA -0.552 53.554 54.000 0.178 0.000 0.956 73 D CB 0.843 41.781 40.800 0.229 0.000 1.261 73 D HN 0.599 nan 8.370 nan 0.000 0.544 74 N N 1.924 120.721 118.700 0.162 0.000 2.513 74 N HA -0.147 4.600 4.740 0.011 0.000 0.187 74 N C 1.435 177.009 175.510 0.107 0.000 1.056 74 N CA 0.919 54.086 53.050 0.195 0.000 0.907 74 N CB 0.242 38.804 38.487 0.126 0.000 0.954 74 N HN 0.550 nan 8.380 nan 0.000 0.445 75 A N 1.020 123.881 122.820 0.069 0.000 1.898 75 A HA -0.041 4.286 4.320 0.011 0.000 0.214 75 A C 2.026 179.614 177.584 0.007 0.000 1.183 75 A CA 1.065 53.124 52.037 0.038 0.000 0.622 75 A CB -0.040 18.985 19.000 0.041 0.000 0.824 75 A HN 0.181 nan 8.150 nan 0.000 0.444 76 K N -0.721 119.679 120.400 -0.000 0.000 2.393 76 K HA 0.109 4.435 4.320 0.011 0.000 0.193 76 K C -0.782 175.725 176.600 -0.155 0.000 1.026 76 K CA 0.428 56.691 56.287 -0.040 0.000 1.064 76 K CB 0.251 32.762 32.500 0.018 0.000 0.833 76 K HN 0.333 nan 8.250 nan 0.000 0.521 77 D N 1.167 121.435 120.400 -0.221 0.000 2.760 77 D HA -0.117 4.529 4.640 0.011 0.000 0.244 77 D C -1.188 174.566 176.300 -0.910 0.000 1.123 77 D CA 1.097 54.733 54.000 -0.607 0.000 0.719 77 D CB -1.280 39.226 40.800 -0.489 0.000 1.045 77 D HN 0.091 nan 8.370 nan 0.000 0.426 78 T N 0.088 114.238 114.554 -0.673 0.000 2.956 78 T HA 0.588 4.945 4.350 0.011 0.000 0.312 78 T C -0.939 173.492 174.700 -0.449 0.000 1.151 78 T CA -0.761 60.995 62.100 -0.574 0.000 1.024 78 T CB 2.004 70.570 68.868 -0.503 0.000 1.140 78 T HN 0.153 nan 8.240 nan 0.000 0.473 79 L N 3.397 124.399 121.223 -0.367 0.000 2.305 79 L HA 0.661 5.007 4.340 0.011 0.000 0.284 79 L C -1.774 175.114 176.870 0.031 0.000 1.013 79 L CA -0.509 54.279 54.840 -0.087 0.000 0.819 79 L CB 0.412 42.481 42.059 0.016 0.000 1.227 79 L HN 0.664 nan 8.230 nan 0.000 0.417 80 Y N 5.330 125.870 120.300 0.400 0.000 2.387 80 Y HA 0.653 5.209 4.550 0.010 0.000 0.336 80 Y C -0.495 175.586 175.900 0.302 0.000 1.067 80 Y CA -0.867 57.431 58.100 0.329 0.000 1.114 80 Y CB 1.975 40.534 38.460 0.166 0.000 1.208 80 Y HN 0.582 nan 8.280 nan 0.000 0.458 81 L N 3.396 124.708 121.223 0.148 0.000 2.376 81 L HA 0.491 4.838 4.340 0.011 0.000 0.275 81 L C -1.271 175.514 176.870 -0.141 0.000 0.987 81 L CA -0.724 54.013 54.840 -0.171 0.000 0.828 81 L CB 1.866 43.328 42.059 -0.996 0.000 1.249 81 L HN 0.635 nan 8.230 nan 0.000 0.409 82 Q N 4.983 124.764 119.800 -0.031 0.000 2.303 82 Q HA 0.605 4.951 4.340 0.011 0.000 0.257 82 Q C -1.125 174.833 176.000 -0.070 0.000 0.941 82 Q CA -0.176 55.589 55.803 -0.062 0.000 0.931 82 Q CB 1.800 30.515 28.738 -0.039 0.000 1.215 82 Q HN 0.672 nan 8.270 nan 0.000 0.437 83 I N 1.997 122.496 120.570 -0.118 0.000 2.339 83 I HA 0.307 4.484 4.170 0.011 0.000 0.290 83 I C -0.264 175.752 176.117 -0.168 0.000 0.994 83 I CA -0.280 60.933 61.300 -0.145 0.000 1.191 83 I CB 1.696 39.632 38.000 -0.107 0.000 1.343 83 I HN 0.481 nan 8.210 nan 0.000 0.458 84 S N 5.181 120.750 115.700 -0.217 0.000 2.681 84 S HA 0.423 4.899 4.470 0.011 0.000 0.299 84 S C -0.344 174.154 174.600 -0.171 0.000 1.113 84 S CA -0.956 57.142 58.200 -0.172 0.000 1.013 84 S CB 1.286 64.388 63.200 -0.164 0.000 1.076 84 S HN 0.545 nan 8.310 nan 0.000 0.534 85 K N 0.200 120.527 120.400 -0.122 0.000 3.730 85 K HA -0.130 4.196 4.320 0.011 0.000 0.276 85 K C -0.319 176.225 176.600 -0.093 0.000 0.904 85 K CA 0.163 56.390 56.287 -0.099 0.000 0.741 85 K CB -2.858 29.581 32.500 -0.101 0.000 1.542 85 K HN 0.467 nan 8.250 nan 0.000 0.446 86 V N 0.496 120.364 119.914 -0.077 0.000 2.872 86 V HA 0.241 4.368 4.120 0.011 0.000 0.307 86 V C 1.269 177.347 176.094 -0.026 0.000 1.072 86 V CA 0.124 62.393 62.300 -0.052 0.000 1.148 86 V CB 0.578 32.377 31.823 -0.039 0.000 0.954 86 V HN 0.687 nan 8.190 nan 0.000 0.490 87 R N 1.684 122.182 120.500 -0.004 0.000 2.795 87 R HA 0.449 4.796 4.340 0.011 0.000 0.268 87 R C 1.098 177.420 176.300 0.036 0.000 1.041 87 R CA -0.031 56.076 56.100 0.011 0.000 0.927 87 R CB 1.222 31.523 30.300 0.001 0.000 1.235 87 R HN 0.620 nan 8.270 nan 0.000 0.463 88 S N -0.245 115.479 115.700 0.040 0.000 2.440 88 S HA -0.172 4.305 4.470 0.011 0.000 0.238 88 S C 0.954 175.594 174.600 0.066 0.000 1.010 88 S CA 1.652 59.886 58.200 0.057 0.000 0.972 88 S CB -0.230 63.001 63.200 0.051 0.000 0.774 88 S HN 0.669 nan 8.310 nan 0.000 0.501 89 E N 1.665 121.902 120.200 0.062 0.000 2.106 89 E HA -0.038 4.318 4.350 0.011 0.000 0.192 89 E C 1.518 178.177 176.600 0.099 0.000 0.984 89 E CA 1.287 57.730 56.400 0.072 0.000 0.806 89 E CB -0.272 29.468 29.700 0.066 0.000 0.750 89 E HN 0.585 nan 8.360 nan 0.000 0.458 90 D N 0.187 120.655 120.400 0.113 0.000 2.348 90 D HA -0.051 4.595 4.640 0.011 0.000 0.216 90 D C -0.051 176.375 176.300 0.209 0.000 0.970 90 D CA 0.593 54.702 54.000 0.181 0.000 0.889 90 D CB -0.346 40.547 40.800 0.154 0.000 0.912 90 D HN 0.062 nan 8.370 nan 0.000 0.524 91 T N 1.529 116.168 114.554 0.141 0.000 2.765 91 T HA 0.418 4.774 4.350 0.011 0.000 0.284 91 T C 0.326 175.107 174.700 0.134 0.000 0.946 91 T CA 0.050 62.230 62.100 0.134 0.000 1.185 91 T CB 0.514 69.444 68.868 0.103 0.000 0.887 91 T HN 0.184 nan 8.240 nan 0.000 0.532 92 A N 3.311 126.236 122.820 0.176 0.000 2.456 92 A HA 0.627 4.954 4.320 0.011 0.000 0.294 92 A C -1.924 175.744 177.584 0.139 0.000 1.057 92 A CA -0.919 51.179 52.037 0.101 0.000 0.623 92 A CB 0.592 19.584 19.000 -0.013 0.000 1.338 92 A HN 0.607 nan 8.150 nan 0.000 0.464 93 L N 0.586 121.817 121.223 0.014 0.000 2.275 93 L HA 0.688 5.035 4.340 0.011 0.000 0.288 93 L C -1.444 175.344 176.870 -0.138 0.000 1.046 93 L CA -0.092 54.731 54.840 -0.029 0.000 0.805 93 L CB 0.413 42.407 42.059 -0.108 0.000 1.193 93 L HN 0.537 nan 8.230 nan 0.000 0.426 94 Y N 4.894 125.113 120.300 -0.136 0.000 2.334 94 Y HA 0.440 4.996 4.550 0.010 0.000 0.336 94 Y C -0.968 174.980 175.900 0.080 0.000 0.960 94 Y CA -0.261 57.860 58.100 0.035 0.000 1.164 94 Y CB 1.084 39.586 38.460 0.069 0.000 1.155 94 Y HN 0.452 nan 8.280 nan 0.000 0.478 95 Y N 2.478 123.033 120.300 0.425 0.000 2.331 95 Y HA 0.406 4.963 4.550 0.010 0.000 0.338 95 Y C 0.340 176.325 175.900 0.141 0.000 0.992 95 Y CA -1.419 56.869 58.100 0.313 0.000 1.121 95 Y CB 0.950 39.607 38.460 0.329 0.000 1.184 95 Y HN 0.667 nan 8.280 nan 0.000 0.469 96 c N 1.526 120.086 118.600 -0.067 0.000 2.463 96 c HA 0.955 5.532 4.570 0.011 0.000 0.380 96 c C 0.195 174.119 174.090 -0.276 0.000 1.264 96 c CA -0.609 55.330 56.329 -0.650 0.000 2.161 96 c CB -0.494 41.396 42.510 -1.032 0.000 2.515 96 c HN 0.976 nan 8.230 nan 0.000 0.565 97 A N 4.310 126.947 122.820 -0.304 0.000 2.422 97 A HA 0.769 5.096 4.320 0.011 0.000 0.302 97 A C -0.315 177.225 177.584 -0.074 0.000 1.041 97 A CA -0.687 51.199 52.037 -0.250 0.000 0.708 97 A CB 0.969 19.648 19.000 -0.535 0.000 1.257 97 A HN 1.077 nan 8.150 nan 0.000 0.414 98 R N 2.632 123.115 120.500 -0.029 0.000 2.390 98 R HA 0.529 4.876 4.340 0.011 0.000 0.291 98 R C -1.425 174.968 176.300 0.156 0.000 1.070 98 R CA -0.253 55.874 56.100 0.044 0.000 1.014 98 R CB 0.333 30.539 30.300 -0.156 0.000 1.007 98 R HN 0.697 nan 8.270 nan 0.000 0.466 99 L N 4.984 126.392 121.223 0.308 0.000 2.296 99 L HA 0.450 4.796 4.340 0.011 0.000 0.286 99 L C -0.891 176.332 176.870 0.587 0.000 1.023 99 L CA -0.667 54.376 54.840 0.338 0.000 0.812 99 L CB 1.191 43.375 42.059 0.209 0.000 1.223 99 L HN 0.664 nan 8.230 nan 0.000 0.421 100 Y N 2.767 123.094 120.300 0.044 0.000 2.805 100 Y HA 0.594 5.151 4.550 0.011 0.000 0.323 100 Y C -0.917 174.223 175.900 -1.267 0.000 1.279 100 Y CA -0.934 56.897 58.100 -0.449 0.000 1.103 100 Y CB 2.048 40.300 38.460 -0.348 0.000 1.324 100 Y HN 0.426 nan 8.280 nan 0.000 0.498 101 Y N -1.483 117.818 120.300 -1.665 0.000 2.615 101 Y HA 0.777 5.334 4.550 0.011 0.000 0.341 101 Y C -0.040 175.500 175.900 -0.601 0.000 1.089 101 Y CA -0.681 56.559 58.100 -1.433 0.000 1.049 101 Y CB 1.350 38.664 38.460 -1.910 0.000 1.296 101 Y HN 0.576 nan 8.280 nan 0.000 0.470 102 G N -0.236 108.477 108.800 -0.146 0.000 2.621 102 G HA2 0.017 3.984 3.960 0.011 0.000 0.209 102 G HA3 0.017 3.984 3.960 0.011 0.000 0.209 102 G C 0.209 175.092 174.900 -0.029 0.000 1.379 102 G CA 0.094 45.152 45.100 -0.069 0.000 0.766 102 G HN 0.585 nan 8.290 nan 0.000 0.599 103 Y N 0.669 120.987 120.300 0.029 0.000 2.397 103 Y HA 0.342 4.898 4.550 0.010 0.000 0.292 103 Y C 2.260 178.039 175.900 -0.202 0.000 1.115 103 Y CA 0.406 58.490 58.100 -0.027 0.000 1.208 103 Y CB 0.567 39.064 38.460 0.062 0.000 1.046 103 Y HN 0.420 nan 8.280 nan 0.000 0.552 104 G N -2.585 106.116 108.800 -0.164 0.000 3.272 104 G HA2 -0.136 3.831 3.960 0.011 0.000 0.219 104 G HA3 -0.136 3.831 3.960 0.011 0.000 0.219 104 G C -0.650 173.936 174.900 -0.524 0.000 0.952 104 G CA -0.706 44.094 45.100 -0.499 0.000 0.833 104 G HN 0.149 nan 8.290 nan 0.000 0.608 105 Y N 0.684 120.935 120.300 -0.082 0.000 2.383 105 Y HA 0.579 5.136 4.550 0.011 0.000 0.344 105 Y C 0.463 176.327 175.900 -0.059 0.000 0.986 105 Y CA -1.263 56.832 58.100 -0.008 0.000 1.175 105 Y CB 0.422 38.903 38.460 0.036 0.000 1.152 105 Y HN 0.166 nan 8.280 nan 0.000 0.511 106 W N 3.986 125.205 121.300 -0.135 0.000 2.184 106 W HA 0.329 4.998 4.660 0.014 0.000 0.338 106 W C -0.487 175.889 176.519 -0.238 0.000 1.257 106 W CA -0.451 56.702 57.345 -0.321 0.000 1.243 106 W CB 0.180 29.357 29.460 -0.473 0.000 1.122 106 W HN 0.442 nan 8.180 nan 0.000 0.585 107 Y N -0.980 119.356 120.300 0.060 0.000 2.576 107 Y HA 0.651 5.209 4.550 0.012 0.000 0.346 107 Y C -1.107 174.766 175.900 -0.044 0.000 1.018 107 Y CA -3.317 54.792 58.100 0.015 0.000 1.050 107 Y CB 0.240 38.758 38.460 0.097 0.000 1.280 107 Y HN 0.221 nan 8.280 nan 0.000 0.474 108 F N 2.533 122.719 119.950 0.393 0.000 2.462 108 F HA 0.169 4.702 4.527 0.010 0.000 0.360 108 F C 1.172 177.207 175.800 0.393 0.000 1.134 108 F CA 0.026 58.144 58.000 0.197 0.000 1.148 108 F CB 0.379 39.327 39.000 -0.086 0.000 1.147 108 F HN 0.739 nan 8.300 nan 0.000 0.550 109 D N 2.550 123.226 120.400 0.460 0.000 2.092 109 D HA -0.065 4.581 4.640 0.011 0.000 0.203 109 D C -0.009 176.491 176.300 0.333 0.000 0.978 109 D CA 1.345 55.629 54.000 0.473 0.000 0.861 109 D CB 0.304 41.332 40.800 0.381 0.000 1.005 109 D HN 0.094 nan 8.370 nan 0.000 0.450 110 V N 0.603 120.628 119.914 0.186 0.000 2.495 110 V HA 0.391 4.518 4.120 0.011 0.000 0.298 110 V C -0.853 175.369 176.094 0.213 0.000 1.031 110 V CA -0.910 61.509 62.300 0.198 0.000 0.871 110 V CB 1.463 33.286 31.823 0.000 0.000 0.988 110 V HN 0.167 nan 8.190 nan 0.000 0.432 111 W N 1.936 123.250 121.300 0.023 0.000 2.578 111 W HA 0.781 5.449 4.660 0.013 0.000 0.346 111 W C 0.743 177.310 176.519 0.079 0.000 1.075 111 W CA -0.496 56.870 57.345 0.035 0.000 1.233 111 W CB 1.200 30.613 29.460 -0.079 0.000 1.358 111 W HN 0.789 nan 8.180 nan 0.000 0.574 112 G N 0.168 109.182 108.800 0.357 0.000 2.532 112 G HA2 0.476 4.443 3.960 0.011 0.000 0.291 112 G HA3 0.476 4.443 3.960 0.011 0.000 0.291 112 G C 0.717 175.840 174.900 0.371 0.000 1.349 112 G CA -0.132 45.136 45.100 0.281 0.000 1.038 112 G HN 0.641 nan 8.290 nan 0.000 0.518 113 A N -1.223 121.742 122.820 0.243 0.000 1.835 113 A HA 0.469 4.795 4.320 0.011 0.000 0.215 113 A C 1.506 179.197 177.584 0.177 0.000 1.199 113 A CA 2.088 54.247 52.037 0.204 0.000 0.615 113 A CB -0.985 18.084 19.000 0.115 0.000 0.838 113 A HN 2.548 nan 8.150 nan 0.000 0.444 114 G N -2.060 106.776 108.800 0.059 0.000 2.931 114 G HA2 0.394 4.361 3.960 0.011 0.000 0.675 114 G HA3 0.394 4.361 3.960 0.011 0.000 0.675 114 G C -0.465 174.402 174.900 -0.055 0.000 1.339 114 G CA -0.284 44.705 45.100 -0.185 0.000 0.866 114 G HN 1.210 nan 8.290 nan 0.000 0.616 115 T N -0.214 114.350 114.554 0.016 0.000 2.797 115 T HA 0.711 5.068 4.350 0.011 0.000 0.279 115 T C 0.268 175.006 174.700 0.064 0.000 0.991 115 T CA -0.402 61.725 62.100 0.045 0.000 0.979 115 T CB 1.776 70.684 68.868 0.067 0.000 0.943 115 T HN 0.880 nan 8.240 nan 0.000 0.444 116 T N 2.675 117.248 114.554 0.032 0.000 2.729 116 T HA 0.419 4.776 4.350 0.011 0.000 0.296 116 T C 0.231 174.958 174.700 0.045 0.000 0.928 116 T CA -0.642 61.488 62.100 0.050 0.000 1.045 116 T CB 0.608 69.481 68.868 0.008 0.000 0.902 116 T HN 0.551 nan 8.240 nan 0.000 0.500 117 V N 4.630 124.600 119.914 0.093 0.000 2.407 117 V HA 0.385 4.512 4.120 0.011 0.000 0.278 117 V C 0.407 176.538 176.094 0.062 0.000 1.037 117 V CA -0.588 61.728 62.300 0.027 0.000 0.900 117 V CB 1.439 33.218 31.823 -0.074 0.000 0.983 117 V HN 1.023 nan 8.190 nan 0.000 0.459 118 T N 4.450 119.023 114.554 0.032 0.000 2.772 118 T HA 0.520 4.876 4.350 0.011 0.000 0.288 118 T C -0.399 174.346 174.700 0.074 0.000 0.994 118 T CA -0.476 61.653 62.100 0.047 0.000 0.951 118 T CB 1.347 70.208 68.868 -0.011 0.000 0.933 118 T HN 0.312 nan 8.240 nan 0.000 0.447 119 V N 2.893 122.861 119.914 0.090 0.000 2.311 119 V HA 0.783 4.910 4.120 0.011 0.000 0.275 119 V C 0.157 176.317 176.094 0.110 0.000 1.022 119 V CA -0.436 61.913 62.300 0.083 0.000 0.830 119 V CB 0.722 32.580 31.823 0.058 0.000 1.012 119 V HN 0.975 nan 8.190 nan 0.000 0.452 120 S N 2.616 118.391 115.700 0.126 0.000 2.578 120 S HA 0.402 4.878 4.470 0.011 0.000 0.272 120 S C 0.783 175.409 174.600 0.043 0.000 1.145 120 S CA 0.169 58.434 58.200 0.108 0.000 0.835 120 S CB 2.060 65.392 63.200 0.221 0.000 1.104 120 S HN 0.800 nan 8.310 nan 0.000 0.458 121 S N 1.910 117.588 115.700 -0.037 0.000 2.439 121 S HA 0.394 4.871 4.470 0.011 0.000 0.224 121 S C 1.119 175.636 174.600 -0.138 0.000 1.029 121 S CA 0.403 58.564 58.200 -0.065 0.000 0.946 121 S CB -0.640 62.523 63.200 -0.062 0.000 0.797 121 S HN 1.259 nan 8.310 nan 0.000 0.504 122 A N 1.987 124.640 122.820 -0.277 0.000 2.547 122 A HA 0.375 4.702 4.320 0.011 0.000 0.233 122 A C 0.265 177.594 177.584 -0.424 0.000 1.067 122 A CA 0.061 51.830 52.037 -0.447 0.000 0.763 122 A CB -0.033 18.505 19.000 -0.770 0.000 1.007 122 A HN 0.315 nan 8.150 nan 0.000 0.506 123 K N 0.370 120.587 120.400 -0.304 0.000 2.087 123 K HA 0.422 4.749 4.320 0.011 0.000 0.255 123 K C 0.010 176.600 176.600 -0.017 0.000 0.988 123 K CA 0.046 56.261 56.287 -0.120 0.000 0.915 123 K CB 0.861 33.315 32.500 -0.077 0.000 1.043 123 K HN 0.605 nan 8.250 nan 0.000 0.457 124 T N 2.673 117.289 114.554 0.104 0.000 2.754 124 T HA 0.135 4.492 4.350 0.011 0.000 0.282 124 T C -0.499 174.262 174.700 0.102 0.000 0.923 124 T CA -0.010 62.206 62.100 0.193 0.000 1.164 124 T CB -0.390 68.578 68.868 0.167 0.000 0.873 124 T HN 0.441 nan 8.240 nan 0.000 0.537 125 T N 6.388 121.011 114.554 0.114 0.000 2.792 125 T HA 0.453 4.809 4.350 0.011 0.000 0.280 125 T C -2.494 172.169 174.700 -0.061 0.000 0.990 125 T CA -1.762 60.354 62.100 0.027 0.000 0.960 125 T CB 1.669 70.554 68.868 0.028 0.000 0.939 125 T HN 0.247 nan 8.240 nan 0.000 0.439 126 P HA 0.248 nan 4.420 nan 0.000 0.269 126 P C -2.771 174.453 177.300 -0.128 0.000 1.215 126 P CA -1.473 61.471 63.100 -0.261 0.000 0.780 126 P CB -0.294 31.312 31.700 -0.156 0.000 0.898 127 P HA 0.211 nan 4.420 nan 0.000 0.292 127 P C -0.530 176.701 177.300 -0.115 0.000 1.283 127 P CA -0.391 62.682 63.100 -0.046 0.000 0.835 127 P CB 0.945 32.522 31.700 -0.206 0.000 1.017 128 S N 1.076 116.708 115.700 -0.113 0.000 2.525 128 S HA 0.422 4.899 4.470 0.011 0.000 0.278 128 S C -0.113 174.168 174.600 -0.532 0.000 1.234 128 S CA -0.507 57.501 58.200 -0.320 0.000 1.058 128 S CB 0.410 63.430 63.200 -0.299 0.000 0.983 128 S HN 0.196 nan 8.310 nan 0.000 0.495 129 V N 4.623 124.166 119.914 -0.618 0.000 2.417 129 V HA 0.520 4.646 4.120 0.011 0.000 0.291 129 V C -1.453 174.302 176.094 -0.565 0.000 1.024 129 V CA -0.716 61.299 62.300 -0.474 0.000 0.861 129 V CB 0.595 32.266 31.823 -0.253 0.000 0.985 129 V HN 0.794 nan 8.190 nan 0.000 0.436 130 Y N 5.292 125.600 120.300 0.013 0.000 2.373 130 Y HA 0.572 5.128 4.550 0.011 0.000 0.336 130 Y C -2.441 173.481 175.900 0.037 0.000 0.979 130 Y CA -3.066 55.051 58.100 0.028 0.000 1.080 130 Y CB 2.218 40.699 38.460 0.035 0.000 1.190 130 Y HN 0.434 nan 8.280 nan 0.000 0.446 131 P HA 0.243 nan 4.420 nan 0.000 0.275 131 P C -0.658 176.731 177.300 0.149 0.000 1.228 131 P CA -0.206 62.984 63.100 0.150 0.000 0.786 131 P CB 1.521 33.307 31.700 0.144 0.000 0.927 132 L N 1.584 122.885 121.223 0.131 0.000 2.581 132 L HA 0.452 4.798 4.340 0.011 0.000 0.241 132 L C 0.664 177.564 176.870 0.050 0.000 1.265 132 L CA -0.731 54.166 54.840 0.096 0.000 0.954 132 L CB 0.600 42.718 42.059 0.098 0.000 1.269 132 L HN 0.340 nan 8.230 nan 0.000 0.475 133 A N 2.114 124.986 122.820 0.088 0.000 2.371 133 A HA 0.680 5.006 4.320 0.011 0.000 0.257 133 A C -2.241 175.405 177.584 0.103 0.000 1.089 133 A CA -1.008 51.097 52.037 0.114 0.000 0.794 133 A CB -0.128 19.042 19.000 0.282 0.000 1.029 133 A HN 0.287 nan 8.150 nan 0.000 0.488 134 P HA 0.318 nan 4.420 nan 0.000 0.271 134 P C 0.662 178.046 177.300 0.140 0.000 1.218 134 P CA 0.155 63.322 63.100 0.111 0.000 0.780 134 P CB 0.754 32.529 31.700 0.125 0.000 0.901 135 G N 0.447 109.302 108.800 0.092 0.000 2.525 135 G HA2 0.101 4.067 3.960 0.011 0.000 0.276 135 G HA3 0.101 4.067 3.960 0.011 0.000 0.276 135 G C 0.506 175.448 174.900 0.071 0.000 1.388 135 G CA -0.451 44.694 45.100 0.076 0.000 1.050 135 G HN 0.414 nan 8.290 nan 0.000 0.520 136 S N -0.233 115.497 115.700 0.051 0.000 2.743 136 S HA 0.332 4.809 4.470 0.011 0.000 0.230 136 S C 1.276 175.896 174.600 0.032 0.000 0.950 136 S CA 0.391 58.615 58.200 0.039 0.000 0.976 136 S CB 0.264 63.483 63.200 0.031 0.000 0.779 136 S HN 0.838 nan 8.310 nan 0.000 0.487 137 A N 0.258 123.099 122.820 0.036 0.000 2.606 137 A HA 0.700 5.026 4.320 0.011 0.000 0.230 137 A C 0.727 178.332 177.584 0.034 0.000 1.279 137 A CA -0.015 52.040 52.037 0.030 0.000 1.010 137 A CB 0.162 19.176 19.000 0.024 0.000 1.271 137 A HN 0.413 nan 8.150 nan 0.000 0.584 138 A N 0.751 123.598 122.820 0.046 0.000 2.409 138 A HA 0.603 4.930 4.320 0.011 0.000 0.262 138 A C 0.483 178.098 177.584 0.051 0.000 1.113 138 A CA 0.490 52.559 52.037 0.053 0.000 0.790 138 A CB 0.000 19.045 19.000 0.074 0.000 1.046 138 A HN 1.392 nan 8.150 nan 0.000 0.496 139 A N 3.018 125.863 122.820 0.043 0.000 2.540 139 A HA 0.613 4.939 4.320 0.011 0.000 0.340 139 A C 0.615 178.225 177.584 0.043 0.000 1.424 139 A CA 0.116 52.176 52.037 0.038 0.000 0.940 139 A CB -0.400 18.616 19.000 0.027 0.000 1.149 139 A HN 1.956 nan 8.150 nan 0.000 0.505 140 A N 2.140 124.994 122.820 0.056 0.000 2.522 140 A HA 0.520 4.847 4.320 0.011 0.000 0.256 140 A C 1.075 178.685 177.584 0.044 0.000 1.086 140 A CA 0.567 52.642 52.037 0.063 0.000 0.763 140 A CB -0.263 18.793 19.000 0.093 0.000 1.024 140 A HN 1.602 nan 8.150 nan 0.000 0.502 141 A N 2.888 125.730 122.820 0.036 0.000 3.763 141 A HA 0.471 4.798 4.320 0.011 0.000 0.173 141 A C 1.988 179.587 177.584 0.025 0.000 1.783 141 A CA 0.851 52.903 52.037 0.025 0.000 1.617 141 A CB -0.898 18.113 19.000 0.019 0.000 1.579 141 A HN 0.786 nan 8.150 nan 0.000 0.614 142 S N -0.322 115.389 115.700 0.018 0.000 2.336 142 S HA 0.047 4.524 4.470 0.011 0.000 0.214 142 S C 0.930 175.541 174.600 0.018 0.000 1.032 142 S CA 0.922 59.131 58.200 0.015 0.000 1.001 142 S CB -0.377 62.828 63.200 0.009 0.000 0.953 142 S HN 0.500 nan 8.310 nan 0.000 0.430 143 M N 1.378 120.984 119.600 0.011 0.000 2.291 143 M HA 0.506 4.993 4.480 0.011 0.000 0.324 143 M C -0.340 175.966 176.300 0.010 0.000 1.148 143 M CA -0.285 55.017 55.300 0.003 0.000 1.104 143 M CB 1.112 33.705 32.600 -0.011 0.000 1.483 143 M HN 0.104 nan 8.290 nan 0.000 0.467 144 V N 1.136 121.051 119.914 0.000 0.000 2.735 144 V HA 0.507 4.634 4.120 0.011 0.000 0.310 144 V C -0.623 175.415 176.094 -0.095 0.000 1.061 144 V CA -0.335 61.963 62.300 -0.003 0.000 0.913 144 V CB 2.501 34.378 31.823 0.090 0.000 1.005 144 V HN 0.957 nan 8.190 nan 0.000 0.428 145 T N 7.474 121.964 114.554 -0.106 0.000 2.767 145 T HA 0.597 4.953 4.350 0.011 0.000 0.284 145 T C 0.044 174.593 174.700 -0.251 0.000 0.973 145 T CA -0.109 61.898 62.100 -0.154 0.000 0.996 145 T CB 0.821 69.645 68.868 -0.073 0.000 0.927 145 T HN 0.454 nan 8.240 nan 0.000 0.456 146 L N 1.746 122.761 121.223 -0.347 0.000 2.798 146 L HA 0.969 5.315 4.340 0.011 0.000 0.230 146 L C 0.875 177.659 176.870 -0.143 0.000 1.868 146 L CA -1.107 53.501 54.840 -0.385 0.000 2.126 146 L CB 0.519 42.205 42.059 -0.621 0.000 2.569 146 L HN 0.844 nan 8.230 nan 0.000 0.592 147 G N -0.778 108.048 108.800 0.044 0.000 2.347 147 G HA2 0.294 4.260 3.960 0.011 0.000 0.321 147 G HA3 0.294 4.260 3.960 0.011 0.000 0.321 147 G C -1.589 173.538 174.900 0.377 0.000 1.412 147 G CA -0.387 44.930 45.100 0.361 0.000 0.990 147 G HN 0.980 nan 8.290 nan 0.000 0.637 148 c N -0.927 117.860 118.600 0.311 0.000 2.782 148 c HA 0.824 5.401 4.570 0.011 0.000 0.328 148 c C -0.616 173.542 174.090 0.113 0.000 1.145 148 c CA -1.151 55.262 56.329 0.139 0.000 1.358 148 c CB 0.775 43.285 42.510 0.001 0.000 1.841 148 c HN 1.462 nan 8.230 nan 0.000 0.477 149 L N 3.589 124.892 121.223 0.133 0.000 2.264 149 L HA 0.731 5.078 4.340 0.011 0.000 0.289 149 L C -0.383 176.549 176.870 0.102 0.000 1.044 149 L CA -0.040 54.892 54.840 0.153 0.000 0.807 149 L CB 1.303 43.493 42.059 0.218 0.000 1.192 149 L HN 0.736 nan 8.230 nan 0.000 0.425 150 V N 6.106 126.066 119.914 0.077 0.000 2.328 150 V HA 0.487 4.613 4.120 0.011 0.000 0.278 150 V C -0.105 176.108 176.094 0.198 0.000 1.021 150 V CA -0.621 61.688 62.300 0.015 0.000 0.838 150 V CB 0.794 32.547 31.823 -0.116 0.000 0.999 150 V HN 0.843 nan 8.190 nan 0.000 0.447 151 K N 2.764 123.295 120.400 0.219 0.000 2.443 151 K HA 0.816 5.143 4.320 0.011 0.000 0.251 151 K C 0.235 177.033 176.600 0.331 0.000 0.972 151 K CA -0.285 56.201 56.287 0.331 0.000 0.833 151 K CB 2.262 34.933 32.500 0.284 0.000 1.317 151 K HN 1.025 nan 8.250 nan 0.000 0.441 152 G N 1.840 110.822 108.800 0.302 0.000 2.368 152 G HA2 -0.229 3.738 3.960 0.011 0.000 0.290 152 G HA3 -0.229 3.738 3.960 0.011 0.000 0.290 152 G C -0.949 174.114 174.900 0.271 0.000 1.098 152 G CA 0.671 45.895 45.100 0.206 0.000 1.073 152 G HN 0.890 nan 8.290 nan 0.000 0.511 153 Y N -1.947 118.450 120.300 0.161 0.000 2.588 153 Y HA 0.859 5.416 4.550 0.011 0.000 0.343 153 Y C -0.857 175.251 175.900 0.346 0.000 1.065 153 Y CA -2.720 55.499 58.100 0.199 0.000 1.038 153 Y CB 1.542 40.142 38.460 0.233 0.000 1.297 153 Y HN 0.582 nan 8.280 nan 0.000 0.467 154 F N 3.604 123.695 119.950 0.235 0.000 2.654 154 F HA 0.652 5.186 4.527 0.010 0.000 0.314 154 F C -2.967 173.005 175.800 0.286 0.000 1.116 154 F CA -1.831 56.213 58.000 0.073 0.000 1.017 154 F CB 2.471 41.370 39.000 -0.170 0.000 1.285 154 F HN 0.441 nan 8.300 nan 0.000 0.448 155 P HA 0.226 nan 4.420 nan 0.000 0.306 155 P C -0.840 176.454 177.300 -0.011 0.000 1.309 155 P CA -0.233 62.535 63.100 -0.553 0.000 0.759 155 P CB 0.872 32.246 31.700 -0.543 0.000 1.314 156 E N 0.088 120.311 120.200 0.038 0.000 2.442 156 E HA 0.103 4.460 4.350 0.011 0.000 0.260 156 E C -1.764 174.765 176.600 -0.118 0.000 1.148 156 E CA -0.421 55.965 56.400 -0.022 0.000 0.976 156 E CB -0.719 28.906 29.700 -0.125 0.000 0.967 156 E HN 0.421 nan 8.360 nan 0.000 0.454 157 P HA 0.366 nan 4.420 nan 0.000 0.292 157 P C -1.047 176.159 177.300 -0.157 0.000 1.304 157 P CA -0.651 62.389 63.100 -0.099 0.000 0.848 157 P CB 1.067 32.714 31.700 -0.089 0.000 1.260 158 V N -3.718 116.137 119.914 -0.099 0.000 2.709 158 V HA 0.776 4.902 4.120 0.011 0.000 0.308 158 V C -0.347 175.678 176.094 -0.115 0.000 1.062 158 V CA -0.728 61.471 62.300 -0.169 0.000 0.901 158 V CB 1.121 32.757 31.823 -0.311 0.000 1.003 158 V HN 0.727 nan 8.190 nan 0.000 0.425 159 T N 0.705 115.190 114.554 -0.116 0.000 2.801 159 T HA 0.678 5.035 4.350 0.011 0.000 0.306 159 T C -0.493 174.132 174.700 -0.125 0.000 1.020 159 T CA -0.531 61.512 62.100 -0.095 0.000 0.948 159 T CB 0.841 69.664 68.868 -0.075 0.000 0.962 159 T HN 0.861 nan 8.240 nan 0.000 0.465 160 V N 5.282 125.117 119.914 -0.132 0.000 2.294 160 V HA 0.505 4.631 4.120 0.011 0.000 0.272 160 V C 0.669 176.624 176.094 -0.231 0.000 1.027 160 V CA -0.728 61.442 62.300 -0.217 0.000 0.823 160 V CB 0.596 32.287 31.823 -0.221 0.000 1.030 160 V HN 1.115 nan 8.190 nan 0.000 0.457 161 T N 0.472 114.877 114.554 -0.248 0.000 2.823 161 T HA 0.600 4.956 4.350 0.011 0.000 0.279 161 T C -0.937 173.633 174.700 -0.215 0.000 0.998 161 T CA -0.606 61.404 62.100 -0.149 0.000 0.994 161 T CB 1.087 69.918 68.868 -0.062 0.000 0.960 161 T HN 0.428 nan 8.240 nan 0.000 0.448 162 W N 2.396 123.680 121.300 -0.026 0.000 2.331 162 W HA 0.426 5.093 4.660 0.011 0.000 0.306 162 W C 0.517 177.028 176.519 -0.013 0.000 1.162 162 W CA -0.342 56.991 57.345 -0.021 0.000 1.232 162 W CB 0.336 29.778 29.460 -0.030 0.000 1.235 162 W HN 0.784 nan 8.180 nan 0.000 0.479 163 N N 1.980 120.800 118.700 0.201 0.000 2.725 163 N HA -0.250 4.497 4.740 0.011 0.000 0.249 163 N C 0.045 175.598 175.510 0.072 0.000 1.103 163 N CA 1.604 54.730 53.050 0.127 0.000 0.707 163 N CB -1.810 36.760 38.487 0.138 0.000 1.043 163 N HN 0.534 nan 8.380 nan 0.000 0.553 164 S N -2.740 112.984 115.700 0.039 0.000 3.698 164 S HA -0.099 4.377 4.470 0.011 0.000 0.338 164 S C 1.387 176.006 174.600 0.033 0.000 1.089 164 S CA 1.622 59.833 58.200 0.019 0.000 0.991 164 S CB -1.605 61.604 63.200 0.014 0.000 0.909 164 S HN 1.607 nan 8.310 nan 0.000 0.485 165 G N 0.241 109.076 108.800 0.058 0.000 2.320 165 G HA2 -0.354 3.612 3.960 0.011 0.000 0.242 165 G HA3 -0.354 3.612 3.960 0.011 0.000 0.242 165 G C 0.593 175.532 174.900 0.065 0.000 1.033 165 G CA 0.498 45.634 45.100 0.061 0.000 0.620 165 G HN 1.923 nan 8.290 nan 0.000 0.517 166 S N -0.282 115.453 115.700 0.059 0.000 3.048 166 S HA 0.535 5.012 4.470 0.011 0.000 0.254 166 S C 0.676 175.305 174.600 0.049 0.000 1.084 166 S CA 1.003 59.230 58.200 0.045 0.000 1.195 166 S CB 0.406 63.628 63.200 0.037 0.000 0.870 166 S HN 1.208 nan 8.310 nan 0.000 0.483 167 L N -0.098 121.161 121.223 0.060 0.000 3.293 167 L HA 0.539 4.885 4.340 0.011 0.000 0.345 167 L C 1.164 178.033 176.870 -0.001 0.000 1.311 167 L CA 0.240 55.095 54.840 0.026 0.000 0.846 167 L CB -0.156 41.924 42.059 0.035 0.000 1.293 167 L HN 0.264 nan 8.230 nan 0.000 0.601 168 A N 0.101 122.928 122.820 0.010 0.000 2.259 168 A HA 0.463 4.790 4.320 0.011 0.000 0.212 168 A C 1.232 178.780 177.584 -0.060 0.000 1.178 168 A CA 0.754 52.788 52.037 -0.005 0.000 0.734 168 A CB -0.606 18.395 19.000 0.001 0.000 0.774 168 A HN 0.546 nan 8.150 nan 0.000 0.481 169 A N -1.004 121.770 122.820 -0.076 0.000 2.366 169 A HA 0.507 4.833 4.320 0.011 0.000 0.272 169 A C 1.389 178.885 177.584 -0.148 0.000 1.135 169 A CA 0.262 52.240 52.037 -0.098 0.000 0.804 169 A CB -0.415 18.542 19.000 -0.073 0.000 1.064 169 A HN 1.862 nan 8.150 nan 0.000 0.499 170 G N 1.341 110.042 108.800 -0.164 0.000 2.221 170 G HA2 -0.106 3.861 3.960 0.011 0.000 0.265 170 G HA3 -0.106 3.861 3.960 0.011 0.000 0.265 170 G C 0.011 174.751 174.900 -0.266 0.000 1.041 170 G CA 0.244 45.230 45.100 -0.189 0.000 0.807 170 G HN 1.316 nan 8.290 nan 0.000 0.502 171 V N -0.427 119.287 119.914 -0.332 0.000 2.539 171 V HA 0.654 4.781 4.120 0.011 0.000 0.292 171 V C 0.216 176.022 176.094 -0.480 0.000 1.045 171 V CA -0.626 61.507 62.300 -0.279 0.000 0.945 171 V CB 1.736 33.503 31.823 -0.094 0.000 0.993 171 V HN 0.429 nan 8.190 nan 0.000 0.464 172 H N 0.807 119.816 119.070 -0.102 0.000 2.651 172 H HA 0.302 4.865 4.556 0.011 0.000 0.252 172 H C -0.359 174.820 175.328 -0.249 0.000 1.365 172 H CA -0.360 55.512 56.048 -0.294 0.000 1.539 172 H CB 0.935 30.403 29.762 -0.491 0.000 1.621 172 H HN 0.629 nan 8.280 nan 0.000 0.526 173 T N 3.711 118.245 114.554 -0.034 0.000 3.414 173 T HA 0.110 4.466 4.350 0.011 0.000 0.304 173 T C 0.417 175.143 174.700 0.042 0.000 1.241 173 T CA -0.354 61.786 62.100 0.067 0.000 1.076 173 T CB -0.814 68.091 68.868 0.062 0.000 1.134 173 T HN 0.239 nan 8.240 nan 0.000 0.759 174 F N 3.046 123.060 119.950 0.107 0.000 2.633 174 F HA 0.191 4.725 4.527 0.011 0.000 0.338 174 F C -1.399 174.429 175.800 0.046 0.000 1.206 174 F CA -1.658 56.387 58.000 0.074 0.000 1.378 174 F CB -0.327 38.712 39.000 0.065 0.000 1.116 174 F HN 0.289 nan 8.300 nan 0.000 0.615 175 P HA 0.272 nan 4.420 nan 0.000 0.275 175 P C -1.059 176.294 177.300 0.088 0.000 1.228 175 P CA -0.473 62.688 63.100 0.102 0.000 0.786 175 P CB 0.671 32.410 31.700 0.064 0.000 0.927 176 A N 2.175 124.996 122.820 0.002 0.000 2.332 176 A HA 0.521 4.848 4.320 0.011 0.000 0.258 176 A C 0.093 177.645 177.584 -0.054 0.000 1.087 176 A CA -0.251 51.773 52.037 -0.022 0.000 0.802 176 A CB -0.015 18.909 19.000 -0.127 0.000 1.042 176 A HN 0.456 nan 8.150 nan 0.000 0.489 177 V N -0.337 119.600 119.914 0.038 0.000 2.864 177 V HA 0.764 4.890 4.120 0.011 0.000 0.314 177 V C -0.427 175.807 176.094 0.233 0.000 1.073 177 V CA -0.945 61.412 62.300 0.094 0.000 0.956 177 V CB 1.292 33.158 31.823 0.072 0.000 1.023 177 V HN 0.963 nan 8.190 nan 0.000 0.435 178 L N 2.463 123.839 121.223 0.255 0.000 2.295 178 L HA 0.746 5.093 4.340 0.011 0.000 0.285 178 L C -0.337 176.597 176.870 0.106 0.000 1.035 178 L CA 0.218 55.203 54.840 0.242 0.000 0.806 178 L CB 1.404 43.625 42.059 0.270 0.000 1.214 178 L HN 0.999 nan 8.230 nan 0.000 0.426 179 Q N 4.281 124.113 119.800 0.054 0.000 2.281 179 Q HA 0.542 4.888 4.340 0.011 0.000 0.263 179 Q C -0.090 175.905 176.000 -0.009 0.000 0.989 179 Q CA -0.035 55.783 55.803 0.025 0.000 0.852 179 Q CB 1.936 30.694 28.738 0.032 0.000 1.337 179 Q HN 1.112 nan 8.270 nan 0.000 0.418 180 A N 2.840 125.648 122.820 -0.020 0.000 2.799 180 A HA -0.085 4.242 4.320 0.011 0.000 0.287 180 A C 0.774 178.305 177.584 -0.088 0.000 1.484 180 A CA 1.478 53.489 52.037 -0.044 0.000 0.813 180 A CB -2.274 16.706 19.000 -0.033 0.000 1.009 180 A HN 2.242 nan 8.150 nan 0.000 0.545 181 A N -3.230 119.525 122.820 -0.109 0.000 3.002 181 A HA -0.029 4.297 4.320 0.011 0.000 0.272 181 A C 0.035 177.467 177.584 -0.253 0.000 1.421 181 A CA 1.451 53.359 52.037 -0.216 0.000 0.766 181 A CB -1.992 16.827 19.000 -0.301 0.000 1.034 181 A HN 1.837 nan 8.150 nan 0.000 0.541 182 L N -1.590 119.540 121.223 -0.155 0.000 2.466 182 L HA 0.569 4.915 4.340 0.011 0.000 0.258 182 L C -0.089 176.713 176.870 -0.113 0.000 0.973 182 L CA -0.917 53.842 54.840 -0.134 0.000 0.826 182 L CB 1.989 44.020 42.059 -0.047 0.000 1.372 182 L HN 0.398 nan 8.230 nan 0.000 0.409 183 Y N 0.133 120.324 120.300 -0.182 0.000 2.374 183 Y HA 0.529 5.085 4.550 0.011 0.000 0.322 183 Y C 0.196 175.961 175.900 -0.225 0.000 1.275 183 Y CA -0.519 57.355 58.100 -0.378 0.000 1.307 183 Y CB 2.135 40.051 38.460 -0.907 0.000 1.282 183 Y HN 0.369 nan 8.280 nan 0.000 0.509 184 T N 3.603 118.256 114.554 0.164 0.000 3.483 184 T HA 0.383 4.739 4.350 0.011 0.000 0.329 184 T C -1.519 173.324 174.700 0.239 0.000 1.014 184 T CA -0.720 61.538 62.100 0.264 0.000 1.056 184 T CB 0.653 69.630 68.868 0.181 0.000 1.090 184 T HN 0.432 nan 8.240 nan 0.000 0.460 185 L N 0.582 121.988 121.223 0.305 0.000 2.283 185 L HA 1.076 5.423 4.340 0.011 0.000 0.259 185 L C -0.431 176.555 176.870 0.193 0.000 1.027 185 L CA -1.139 53.835 54.840 0.222 0.000 0.828 185 L CB 1.598 43.793 42.059 0.227 0.000 1.380 185 L HN 0.528 nan 8.230 nan 0.000 0.425 186 S N -0.811 115.020 115.700 0.219 0.000 2.775 186 S HA 0.623 5.100 4.470 0.011 0.000 0.277 186 S C -0.493 174.339 174.600 0.388 0.000 1.156 186 S CA -0.485 57.855 58.200 0.233 0.000 1.081 186 S CB 0.776 64.055 63.200 0.132 0.000 1.054 186 S HN 0.903 nan 8.310 nan 0.000 0.482 187 S N 2.167 118.054 115.700 0.311 0.000 2.610 187 S HA 0.786 5.263 4.470 0.011 0.000 0.273 187 S C -0.097 174.804 174.600 0.502 0.000 1.274 187 S CA -0.225 58.207 58.200 0.387 0.000 1.023 187 S CB 0.765 64.139 63.200 0.289 0.000 0.962 187 S HN 1.409 nan 8.310 nan 0.000 0.523 188 S N 3.092 119.059 115.700 0.444 0.000 2.689 188 S HA 0.457 4.933 4.470 0.011 0.000 0.274 188 S C -1.104 173.420 174.600 -0.128 0.000 1.176 188 S CA -0.716 57.612 58.200 0.213 0.000 1.014 188 S CB 0.997 64.320 63.200 0.205 0.000 1.071 188 S HN 0.675 nan 8.310 nan 0.000 0.478 189 V N 3.894 123.393 119.914 -0.691 0.000 2.439 189 V HA 0.697 4.823 4.120 0.011 0.000 0.282 189 V C -0.332 175.459 176.094 -0.505 0.000 1.039 189 V CA 0.036 61.850 62.300 -0.811 0.000 0.913 189 V CB 1.710 32.643 31.823 -1.483 0.000 0.983 189 V HN 1.059 nan 8.190 nan 0.000 0.460 190 T N 6.806 121.176 114.554 -0.307 0.000 2.770 190 T HA 0.558 4.915 4.350 0.011 0.000 0.297 190 T C -0.388 174.205 174.700 -0.178 0.000 0.997 190 T CA -0.340 61.640 62.100 -0.201 0.000 0.949 190 T CB 0.997 69.807 68.868 -0.097 0.000 0.941 190 T HN 0.857 nan 8.240 nan 0.000 0.457 191 V N 1.641 121.456 119.914 -0.166 0.000 2.815 191 V HA 0.749 4.875 4.120 0.011 0.000 0.314 191 V C -2.950 173.129 176.094 -0.024 0.000 1.064 191 V CA -3.449 58.793 62.300 -0.096 0.000 0.952 191 V CB 1.463 33.228 31.823 -0.096 0.000 1.020 191 V HN 0.417 nan 8.190 nan 0.000 0.439 192 P HA 0.063 nan 4.420 nan 0.000 0.269 192 P C 1.025 178.363 177.300 0.063 0.000 1.211 192 P CA 0.415 63.530 63.100 0.024 0.000 0.781 192 P CB 0.567 32.280 31.700 0.020 0.000 0.877 193 S N 0.819 116.554 115.700 0.058 0.000 2.419 193 S HA -0.131 4.346 4.470 0.011 0.000 0.233 193 S C 1.674 176.319 174.600 0.073 0.000 1.016 193 S CA 1.840 60.086 58.200 0.077 0.000 0.974 193 S CB -0.730 62.501 63.200 0.052 0.000 0.786 193 S HN 0.618 nan 8.310 nan 0.000 0.492 194 S N -0.566 115.166 115.700 0.054 0.000 2.501 194 S HA 0.128 4.604 4.470 0.011 0.000 0.220 194 S C 1.822 176.455 174.600 0.056 0.000 0.997 194 S CA 0.828 59.052 58.200 0.041 0.000 0.919 194 S CB -0.263 62.951 63.200 0.025 0.000 0.778 194 S HN 0.392 nan 8.310 nan 0.000 0.523 195 S N -0.132 115.618 115.700 0.082 0.000 2.383 195 S HA 0.072 4.548 4.470 0.011 0.000 0.227 195 S C 0.056 174.772 174.600 0.193 0.000 1.026 195 S CA 0.391 58.654 58.200 0.105 0.000 0.981 195 S CB -0.172 63.077 63.200 0.083 0.000 0.818 195 S HN 0.760 nan 8.310 nan 0.000 0.472 196 W N 1.066 122.360 121.300 -0.010 0.000 2.864 196 W HA 0.545 5.211 4.660 0.011 0.000 0.343 196 W C -2.546 173.974 176.519 0.002 0.000 1.109 196 W CA -1.962 55.382 57.345 -0.002 0.000 1.192 196 W CB 1.664 31.119 29.460 -0.008 0.000 1.426 196 W HN -0.107 nan 8.180 nan 0.000 0.529 197 P HA 0.031 nan 4.420 nan 0.000 0.262 197 P C 1.044 178.034 177.300 -0.516 0.000 1.304 197 P CA 0.639 62.975 63.100 -1.273 0.000 0.859 197 P CB 0.308 31.052 31.700 -1.593 0.000 1.310 198 S N -1.359 114.193 115.700 -0.246 0.000 2.382 198 S HA -0.122 4.355 4.470 0.011 0.000 0.228 198 S C 1.009 175.572 174.600 -0.061 0.000 1.027 198 S CA 0.666 58.792 58.200 -0.124 0.000 0.991 198 S CB -0.640 62.520 63.200 -0.067 0.000 0.823 198 S HN 0.231 nan 8.310 nan 0.000 0.469 199 E N 0.628 120.824 120.200 -0.006 0.000 2.254 199 E HA 0.373 4.729 4.350 0.011 0.000 0.261 199 E C -1.019 175.652 176.600 0.118 0.000 1.051 199 E CA -0.466 55.968 56.400 0.058 0.000 0.902 199 E CB 1.168 30.920 29.700 0.086 0.000 1.168 199 E HN 0.152 nan 8.360 nan 0.000 0.423 200 T N 1.263 115.898 114.554 0.135 0.000 2.743 200 T HA 0.313 4.670 4.350 0.011 0.000 0.292 200 T C -0.756 174.077 174.700 0.223 0.000 0.972 200 T CA -0.564 61.642 62.100 0.176 0.000 0.967 200 T CB 0.737 69.675 68.868 0.116 0.000 0.926 200 T HN 0.123 nan 8.240 nan 0.000 0.459 201 V N 4.710 124.812 119.914 0.314 0.000 2.311 201 V HA 0.387 4.513 4.120 0.011 0.000 0.275 201 V C 0.367 176.640 176.094 0.298 0.000 1.022 201 V CA -0.664 61.803 62.300 0.278 0.000 0.830 201 V CB 1.097 33.026 31.823 0.175 0.000 1.012 201 V HN 0.912 nan 8.190 nan 0.000 0.452 202 T N 4.043 118.753 114.554 0.260 0.000 2.824 202 T HA 0.414 4.771 4.350 0.011 0.000 0.280 202 T C -0.112 174.641 174.700 0.088 0.000 0.995 202 T CA -0.362 61.836 62.100 0.162 0.000 1.009 202 T CB 1.211 70.133 68.868 0.090 0.000 0.955 202 T HN 0.918 nan 8.240 nan 0.000 0.452 203 c N 3.250 121.761 118.600 -0.149 0.000 2.298 203 c HA 0.685 5.261 4.570 0.011 0.000 0.323 203 c C -0.247 173.621 174.090 -0.369 0.000 1.284 203 c CA -1.205 54.774 56.329 -0.583 0.000 1.577 203 c CB -1.093 40.720 42.510 -1.162 0.000 2.249 203 c HN 0.902 nan 8.230 nan 0.000 0.497 204 N N 2.742 121.233 118.700 -0.348 0.000 2.437 204 N HA 0.593 5.340 4.740 0.011 0.000 0.259 204 N C -0.790 174.579 175.510 -0.234 0.000 0.983 204 N CA -0.523 52.395 53.050 -0.220 0.000 0.937 204 N CB 1.815 40.217 38.487 -0.141 0.000 1.122 204 N HN 0.650 nan 8.380 nan 0.000 0.499 205 V N 0.892 120.689 119.914 -0.195 0.000 2.581 205 V HA 0.868 4.994 4.120 0.011 0.000 0.303 205 V C -0.077 175.940 176.094 -0.128 0.000 1.041 205 V CA -0.858 61.332 62.300 -0.183 0.000 0.907 205 V CB 1.417 33.120 31.823 -0.200 0.000 0.994 205 V HN 0.761 nan 8.190 nan 0.000 0.442 206 A N 2.300 125.053 122.820 -0.112 0.000 2.393 206 A HA 0.761 5.087 4.320 0.011 0.000 0.306 206 A C -1.065 176.498 177.584 -0.035 0.000 1.050 206 A CA -0.443 51.557 52.037 -0.062 0.000 0.724 206 A CB 1.379 20.346 19.000 -0.055 0.000 1.248 206 A HN 0.929 nan 8.150 nan 0.000 0.424 207 H N 4.837 123.848 119.070 -0.099 0.000 2.917 207 H HA 0.319 4.882 4.556 0.011 0.000 0.279 207 H C -2.453 172.860 175.328 -0.025 0.000 1.211 207 H CA -1.730 54.275 56.048 -0.071 0.000 1.534 207 H CB 1.997 31.701 29.762 -0.096 0.000 1.581 207 H HN 0.421 nan 8.280 nan 0.000 0.510 208 P HA -0.055 nan 4.420 nan 0.000 0.221 208 P C 1.293 178.671 177.300 0.129 0.000 1.150 208 P CA 1.058 64.203 63.100 0.075 0.000 0.800 208 P CB 0.276 31.982 31.700 0.011 0.000 0.787 209 A N 0.981 123.916 122.820 0.192 0.000 2.032 209 A HA -0.125 4.201 4.320 0.011 0.000 0.221 209 A C 1.834 179.546 177.584 0.215 0.000 1.165 209 A CA 2.120 54.286 52.037 0.216 0.000 0.645 209 A CB -1.136 18.032 19.000 0.280 0.000 0.807 209 A HN 0.419 nan 8.150 nan 0.000 0.453 210 S N -2.364 113.481 115.700 0.241 0.000 2.740 210 S HA 0.390 4.867 4.470 0.011 0.000 0.244 210 S C 0.309 174.930 174.600 0.035 0.000 1.101 210 S CA 0.531 58.771 58.200 0.066 0.000 1.123 210 S CB -0.390 62.762 63.200 -0.079 0.000 1.012 210 S HN 0.827 nan 8.310 nan 0.000 0.491 211 S N 0.579 116.313 115.700 0.058 0.000 3.419 211 S HA -0.169 4.308 4.470 0.011 0.000 0.350 211 S C 0.373 174.979 174.600 0.009 0.000 1.128 211 S CA 1.387 59.603 58.200 0.028 0.000 0.999 211 S CB -2.468 60.740 63.200 0.014 0.000 0.923 211 S HN 0.860 nan 8.310 nan 0.000 0.522 212 T N 2.129 116.692 114.554 0.016 0.000 2.771 212 T HA 0.487 4.844 4.350 0.011 0.000 0.291 212 T C 0.079 174.769 174.700 -0.016 0.000 0.954 212 T CA -0.373 61.717 62.100 -0.017 0.000 1.045 212 T CB 1.092 69.930 68.868 -0.049 0.000 0.917 212 T HN 0.232 nan 8.240 nan 0.000 0.484 213 K N 2.727 123.106 120.400 -0.035 0.000 2.705 213 K HA 0.501 4.828 4.320 0.011 0.000 0.238 213 K C -1.327 175.239 176.600 -0.057 0.000 0.996 213 K CA -0.536 55.725 56.287 -0.044 0.000 1.007 213 K CB 1.635 34.116 32.500 -0.031 0.000 1.206 213 K HN 0.353 nan 8.250 nan 0.000 0.488 214 V N 1.819 121.686 119.914 -0.080 0.000 2.555 214 V HA 0.362 4.488 4.120 0.011 0.000 0.302 214 V C -0.587 175.449 176.094 -0.096 0.000 1.038 214 V CA -0.950 61.298 62.300 -0.086 0.000 0.887 214 V CB 1.961 33.719 31.823 -0.107 0.000 0.991 214 V HN 0.607 nan 8.190 nan 0.000 0.434 215 D N 3.640 123.996 120.400 -0.074 0.000 2.441 215 D HA 0.338 4.985 4.640 0.011 0.000 0.231 215 D C -0.509 175.758 176.300 -0.054 0.000 1.073 215 D CA -0.594 53.363 54.000 -0.071 0.000 0.850 215 D CB 2.435 43.211 40.800 -0.041 0.000 1.062 215 D HN 0.391 nan 8.370 nan 0.000 0.524 216 K N 2.204 122.561 120.400 -0.072 0.000 2.334 216 K HA 0.152 4.479 4.320 0.011 0.000 0.265 216 K C -0.403 176.209 176.600 0.019 0.000 1.039 216 K CA -0.698 55.571 56.287 -0.031 0.000 0.920 216 K CB 0.932 33.402 32.500 -0.051 0.000 1.160 216 K HN 0.098 nan 8.250 nan 0.000 0.451 217 K N 5.649 126.085 120.400 0.060 0.000 2.322 217 K HA 0.156 4.482 4.320 0.011 0.000 0.283 217 K C -0.330 176.368 176.600 0.163 0.000 1.042 217 K CA -0.465 55.892 56.287 0.115 0.000 0.958 217 K CB 0.463 33.026 32.500 0.105 0.000 0.984 217 K HN 0.571 nan 8.250 nan 0.000 0.473 218 I N 6.746 127.458 120.570 0.236 0.000 2.282 218 I HA 0.088 4.265 4.170 0.011 0.000 0.290 218 I C 0.228 176.624 176.117 0.466 0.000 1.090 218 I CA -0.692 60.783 61.300 0.292 0.000 1.231 218 I CB -0.063 38.064 38.000 0.212 0.000 1.434 218 I HN 0.279 nan 8.210 nan 0.000 0.487 219 V N 5.612 125.731 119.914 0.341 0.000 2.743 219 V HA 0.607 4.734 4.120 0.011 0.000 0.301 219 V C -2.023 174.260 176.094 0.314 0.000 1.057 219 V CA -1.758 60.708 62.300 0.276 0.000 1.006 219 V CB 0.911 32.812 31.823 0.131 0.000 1.024 219 V HN 0.496 nan 8.190 nan 0.000 0.473 220 P HA 0.256 nan 4.420 nan 0.000 0.272 220 P C -0.745 176.629 177.300 0.124 0.000 1.240 220 P CA -0.437 62.731 63.100 0.114 0.000 0.791 220 P CB 0.620 32.193 31.700 -0.212 0.000 0.978 221 R N 0.834 121.419 120.500 0.142 0.000 2.408 221 R HA 0.485 4.831 4.340 0.011 0.000 0.308 221 R C 0.482 176.814 176.300 0.053 0.000 1.210 221 R CA -0.354 55.804 56.100 0.096 0.000 1.115 221 R CB 0.324 30.687 30.300 0.104 0.000 1.127 221 R HN 0.546 nan 8.270 nan 0.000 0.523 222 A N 0.000 122.840 122.820 0.033 0.000 2.254 222 A HA 0.000 4.327 4.320 0.011 0.000 0.244 222 A CA 0.000 52.045 52.037 0.014 0.000 0.836 222 A CB 0.000 19.001 19.000 0.002 0.000 0.831 222 A HN 0.000 nan 8.150 nan 0.000 0.486