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 2fee_1_I 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 0.000 176.108 176.094 0.023 0.000 1.182 2 V CA 0.000 62.327 62.300 0.045 0.000 1.235 2 V CB 0.000 31.742 31.823 -0.135 0.000 1.184 3 R N 2.907 123.464 120.500 0.095 0.000 2.579 3 R HA 0.812 5.153 4.340 0.000 0.000 0.260 3 R C -2.066 174.298 176.300 0.107 0.000 1.103 3 R CA -0.602 55.535 56.100 0.061 0.000 0.942 3 R CB 1.925 32.255 30.300 0.050 0.000 1.251 3 R HN 0.880 nan 8.270 nan 0.000 0.450 4 L N 4.250 125.508 121.223 0.059 0.000 2.313 4 L HA 0.529 4.869 4.340 0.000 0.000 0.283 4 L C -0.719 176.181 176.870 0.049 0.000 1.013 4 L CA -0.710 54.164 54.840 0.057 0.000 0.816 4 L CB 1.822 43.894 42.059 0.022 0.000 1.236 4 L HN 0.347 nan 8.230 nan 0.000 0.419 5 L N 5.392 126.637 121.223 0.036 0.000 2.488 5 L HA 0.329 4.669 4.340 0.000 0.000 0.250 5 L C -0.037 176.862 176.870 0.048 0.000 1.280 5 L CA -0.271 54.594 54.840 0.042 0.000 0.929 5 L CB 0.766 42.840 42.059 0.025 0.000 1.200 5 L HN 0.721 nan 8.230 nan 0.000 0.495 6 E N 1.906 122.157 120.200 0.084 0.000 2.373 6 E HA 0.465 4.815 4.350 0.000 0.000 0.263 6 E C -0.478 176.201 176.600 0.130 0.000 1.073 6 E CA -0.183 56.303 56.400 0.144 0.000 0.894 6 E CB 1.963 31.815 29.700 0.252 0.000 1.008 6 E HN 0.444 nan 8.360 nan 0.000 0.420 7 S N -0.457 115.328 115.700 0.141 0.000 2.661 7 S HA 0.583 5.054 4.470 0.000 0.000 0.268 7 S C 0.473 175.113 174.600 0.066 0.000 1.162 7 S CA 0.001 58.249 58.200 0.080 0.000 0.817 7 S CB 0.994 64.222 63.200 0.045 0.000 1.141 7 S HN 1.283 nan 8.310 nan 0.000 0.477 8 G N -0.511 108.304 108.800 0.025 0.000 2.176 8 G HA2 0.049 4.009 3.960 0.000 0.000 0.232 8 G HA3 0.049 4.009 3.960 0.000 0.000 0.232 8 G C 0.844 175.727 174.900 -0.029 0.000 0.986 8 G CA 0.347 45.450 45.100 0.005 0.000 0.643 8 G HN 1.558 nan 8.290 nan 0.000 0.522 9 G N -1.052 107.730 108.800 -0.030 0.000 2.535 9 G HA2 0.801 4.761 3.960 0.000 0.000 0.282 9 G HA3 0.801 4.761 3.960 0.000 0.000 0.282 9 G C 0.928 175.800 174.900 -0.048 0.000 1.350 9 G CA 1.183 46.252 45.100 -0.051 0.000 1.039 9 G HN 1.859 nan 8.290 nan 0.000 0.509 10 G N -1.664 107.109 108.800 -0.046 0.000 2.204 10 G HA2 0.266 4.226 3.960 0.000 0.000 0.153 10 G HA3 0.266 4.226 3.960 0.000 0.000 0.153 10 G C -1.285 173.606 174.900 -0.015 0.000 1.295 10 G CA -0.028 45.043 45.100 -0.048 0.000 1.257 10 G HN 1.324 nan 8.290 nan 0.000 0.495 11 L N 1.556 122.788 121.223 0.016 0.000 2.282 11 L HA 0.757 5.097 4.340 0.000 0.000 0.288 11 L C 0.288 177.191 176.870 0.056 0.000 1.033 11 L CA -0.826 54.057 54.840 0.072 0.000 0.807 11 L CB 1.250 43.396 42.059 0.146 0.000 1.209 11 L HN 1.134 nan 8.230 nan 0.000 0.423 12 V N 2.141 122.089 119.914 0.058 0.000 2.823 12 V HA 0.538 4.658 4.120 0.000 0.000 0.312 12 V C -0.272 175.853 176.094 0.051 0.000 1.072 12 V CA -1.047 61.275 62.300 0.036 0.000 0.937 12 V CB 1.514 33.338 31.823 0.001 0.000 1.013 12 V HN 0.711 nan 8.190 nan 0.000 0.430 13 Q N 2.534 122.355 119.800 0.034 0.000 2.311 13 Q HA 0.262 4.603 4.340 0.000 0.000 0.272 13 Q C -2.352 173.657 176.000 0.016 0.000 1.012 13 Q CA -1.388 54.432 55.803 0.028 0.000 0.891 13 Q CB 0.777 29.524 28.738 0.015 0.000 1.201 13 Q HN 0.517 nan 8.270 nan 0.000 0.391 14 P HA -0.160 nan 4.420 nan 0.000 0.266 14 P C 0.780 178.076 177.300 -0.007 0.000 1.186 14 P CA 1.256 64.361 63.100 0.009 0.000 0.767 14 P CB 0.364 32.071 31.700 0.013 0.000 0.820 15 G N 1.225 110.014 108.800 -0.018 0.000 2.412 15 G HA2 -0.249 3.711 3.960 0.000 0.000 0.252 15 G HA3 -0.249 3.711 3.960 0.000 0.000 0.252 15 G C 0.788 175.665 174.900 -0.037 0.000 1.038 15 G CA 0.327 45.408 45.100 -0.030 0.000 0.628 15 G HN 0.914 nan 8.290 nan 0.000 0.531 16 G N -0.164 108.619 108.800 -0.029 0.000 2.611 16 G HA2 0.611 4.572 3.960 0.000 0.000 0.273 16 G HA3 0.611 4.572 3.960 0.000 0.000 0.273 16 G C 0.311 175.183 174.900 -0.048 0.000 1.305 16 G CA 1.153 46.233 45.100 -0.033 0.000 1.010 16 G HN 1.787 nan 8.290 nan 0.000 0.509 17 S N -1.382 114.287 115.700 -0.052 0.000 2.569 17 S HA 0.732 5.202 4.470 0.000 0.000 0.280 17 S C -0.655 173.903 174.600 -0.069 0.000 1.111 17 S CA -0.757 57.401 58.200 -0.070 0.000 0.887 17 S CB 1.747 64.901 63.200 -0.077 0.000 1.095 17 S HN 1.343 nan 8.310 nan 0.000 0.476 18 L N -0.702 120.467 121.223 -0.091 0.000 2.359 18 L HA 0.806 5.146 4.340 0.000 0.000 0.256 18 L C -1.182 175.620 176.870 -0.113 0.000 1.026 18 L CA -0.978 53.806 54.840 -0.093 0.000 0.828 18 L CB 2.128 44.130 42.059 -0.096 0.000 1.406 18 L HN 0.840 nan 8.230 nan 0.000 0.413 19 K N 2.489 122.837 120.400 -0.087 0.000 2.425 19 K HA 0.584 4.904 4.320 0.000 0.000 0.259 19 K C -1.574 175.000 176.600 -0.044 0.000 0.978 19 K CA -0.587 55.660 56.287 -0.066 0.000 0.883 19 K CB 1.326 33.809 32.500 -0.028 0.000 1.110 19 K HN 0.732 nan 8.250 nan 0.000 0.436 20 L N 2.729 123.885 121.223 -0.112 0.000 2.326 20 L HA 0.311 4.652 4.340 0.000 0.000 0.278 20 L C -0.129 176.832 176.870 0.151 0.000 1.092 20 L CA -0.451 54.353 54.840 -0.060 0.000 0.810 20 L CB 1.743 43.623 42.059 -0.298 0.000 1.153 20 L HN 0.582 nan 8.230 nan 0.000 0.439 21 S N 1.236 117.060 115.700 0.206 0.000 2.475 21 S HA 0.376 4.846 4.470 0.000 0.000 0.298 21 S C -0.767 173.952 174.600 0.197 0.000 1.119 21 S CA -0.624 57.675 58.200 0.166 0.000 1.085 21 S CB 1.589 64.855 63.200 0.110 0.000 1.028 21 S HN 0.701 nan 8.310 nan 0.000 0.489 22 c N 3.942 122.624 118.600 0.137 0.000 2.281 22 c HA 0.810 5.380 4.570 0.000 0.000 0.323 22 c C 0.228 174.251 174.090 -0.111 0.000 1.270 22 c CA -0.525 55.823 56.329 0.031 0.000 1.559 22 c CB -1.264 41.175 42.510 -0.119 0.000 2.239 22 c HN 0.930 nan 8.230 nan 0.000 0.488 23 A N 5.119 127.883 122.820 -0.093 0.000 2.260 23 A HA 0.815 5.135 4.320 0.000 0.000 0.314 23 A C 0.091 177.602 177.584 -0.122 0.000 1.257 23 A CA -0.056 51.886 52.037 -0.157 0.000 0.871 23 A CB 0.648 19.582 19.000 -0.110 0.000 1.166 23 A HN 1.627 nan 8.150 nan 0.000 0.522 24 A N 2.213 124.902 122.820 -0.218 0.000 2.325 24 A HA 0.882 5.202 4.320 0.000 0.000 0.333 24 A C 0.059 177.562 177.584 -0.135 0.000 1.155 24 A CA 0.022 52.017 52.037 -0.070 0.000 0.814 24 A CB 0.857 19.860 19.000 0.004 0.000 1.206 24 A HN 2.148 nan 8.150 nan 0.000 0.482 25 S N -0.051 115.680 115.700 0.051 0.000 2.550 25 S HA 0.586 5.056 4.470 0.000 0.000 0.274 25 S C -0.093 174.599 174.600 0.154 0.000 1.110 25 S CA 0.157 58.357 58.200 -0.000 0.000 1.013 25 S CB 0.587 63.775 63.200 -0.019 0.000 1.152 25 S HN 2.574 nan 8.310 nan 0.000 0.450 26 G N 1.369 110.269 108.800 0.165 0.000 2.834 26 G HA2 0.256 4.216 3.960 0.000 0.000 0.217 26 G HA3 0.256 4.216 3.960 0.000 0.000 0.217 26 G C -0.481 174.643 174.900 0.374 0.000 0.974 26 G CA 0.186 45.432 45.100 0.243 0.000 0.826 26 G HN 1.925 nan 8.290 nan 0.000 0.584 27 F N -0.809 119.185 119.950 0.074 0.000 2.688 27 F HA 0.706 5.233 4.527 -0.000 0.000 0.308 27 F C -1.239 174.678 175.800 0.195 0.000 1.117 27 F CA -2.305 55.775 58.000 0.133 0.000 0.976 27 F CB 0.689 39.770 39.000 0.135 0.000 1.291 27 F HN -0.085 nan 8.300 nan 0.000 0.439 28 D N 2.051 122.559 120.400 0.179 0.000 2.349 28 D HA 0.007 4.648 4.640 0.000 0.000 0.266 28 D C 0.587 176.944 176.300 0.096 0.000 1.293 28 D CA 0.407 54.446 54.000 0.065 0.000 0.926 28 D CB 0.208 41.047 40.800 0.066 0.000 1.090 28 D HN 0.637 nan 8.370 nan 0.000 0.502 29 Y N 3.371 123.532 120.300 -0.232 0.000 2.242 29 Y HA -0.086 4.464 4.550 0.000 0.000 0.291 29 Y C 0.900 176.830 175.900 0.049 0.000 1.137 29 Y CA 0.787 58.743 58.100 -0.239 0.000 1.181 29 Y CB -0.134 38.112 38.460 -0.357 0.000 0.989 29 Y HN 0.306 nan 8.280 nan 0.000 0.527 30 S N 0.697 116.350 115.700 -0.079 0.000 2.580 30 S HA 0.429 4.899 4.470 0.000 0.000 0.274 30 S C 0.518 175.088 174.600 -0.050 0.000 1.329 30 S CA -0.336 57.799 58.200 -0.107 0.000 1.036 30 S CB 1.896 65.068 63.200 -0.046 0.000 0.919 30 S HN 0.483 nan 8.310 nan 0.000 0.515 31 R N -0.469 119.991 120.500 -0.068 0.000 2.335 31 R HA -0.130 4.210 4.340 0.000 0.000 0.383 31 R C -1.423 174.797 176.300 -0.133 0.000 0.277 31 R CA 0.905 56.925 56.100 -0.134 0.000 1.417 31 R CB -1.645 28.498 30.300 -0.261 0.000 1.847 31 R HN 0.856 nan 8.270 nan 0.000 0.222 32 Y N -0.566 119.810 120.300 0.127 0.000 2.361 32 Y HA 0.358 4.908 4.550 -0.000 0.000 0.337 32 Y C -0.031 175.978 175.900 0.181 0.000 0.965 32 Y CA -1.088 57.160 58.100 0.246 0.000 1.091 32 Y CB 1.129 39.737 38.460 0.248 0.000 1.182 32 Y HN -0.097 nan 8.280 nan 0.000 0.450 33 W N 5.154 126.627 121.300 0.289 0.000 2.210 33 W HA 0.245 4.905 4.660 0.000 0.000 0.330 33 W C -0.283 176.309 176.519 0.121 0.000 1.334 33 W CA -0.256 57.167 57.345 0.130 0.000 1.227 33 W CB 0.293 29.795 29.460 0.069 0.000 1.178 33 W HN 0.245 nan 8.180 nan 0.000 0.560 34 M N 2.029 121.758 119.600 0.215 0.000 2.706 34 M HA 0.551 5.031 4.480 0.000 0.000 0.304 34 M C -0.116 176.273 176.300 0.148 0.000 1.217 34 M CA -0.954 54.422 55.300 0.126 0.000 0.922 34 M CB 1.457 34.088 32.600 0.052 0.000 1.637 34 M HN 0.328 nan 8.290 nan 0.000 0.492 35 S N -0.917 114.813 115.700 0.050 0.000 2.596 35 S HA 0.739 5.209 4.470 0.000 0.000 0.270 35 S C -2.469 172.102 174.600 -0.048 0.000 1.155 35 S CA -0.595 57.714 58.200 0.182 0.000 0.827 35 S CB 1.166 64.630 63.200 0.440 0.000 1.130 35 S HN 0.568 nan 8.310 nan 0.000 0.467 36 W N 1.441 122.813 121.300 0.120 0.000 2.739 36 W HA 0.712 5.373 4.660 0.001 0.000 0.331 36 W C -1.149 175.380 176.519 0.016 0.000 1.049 36 W CA -0.506 56.876 57.345 0.062 0.000 1.234 36 W CB 1.876 31.345 29.460 0.016 0.000 1.404 36 W HN 0.426 nan 8.180 nan 0.000 0.477 37 V N 4.091 124.195 119.914 0.317 0.000 2.638 37 V HA 0.578 4.698 4.120 0.000 0.000 0.306 37 V C -0.163 176.077 176.094 0.242 0.000 1.052 37 V CA -1.250 61.185 62.300 0.225 0.000 0.885 37 V CB 1.687 33.585 31.823 0.125 0.000 0.999 37 V HN 0.603 nan 8.190 nan 0.000 0.424 38 R N 3.322 123.827 120.500 0.008 0.000 2.828 38 R HA 0.824 5.164 4.340 0.000 0.000 0.264 38 R C -0.910 175.332 176.300 -0.097 0.000 1.022 38 R CA -0.883 55.041 56.100 -0.294 0.000 1.021 38 R CB 2.182 31.919 30.300 -0.939 0.000 1.163 38 R HN 0.649 nan 8.270 nan 0.000 0.494 39 Q N 1.511 121.214 119.800 -0.161 0.000 2.350 39 Q HA 0.380 4.720 4.340 0.000 0.000 0.255 39 Q C -1.422 174.540 176.000 -0.064 0.000 0.951 39 Q CA -0.553 55.235 55.803 -0.024 0.000 0.751 39 Q CB 2.101 30.913 28.738 0.124 0.000 1.296 39 Q HN 0.865 nan 8.270 nan 0.000 0.453 40 A N 4.975 127.774 122.820 -0.034 0.000 2.498 40 A HA 0.389 4.709 4.320 0.000 0.000 0.239 40 A C -2.245 175.348 177.584 0.015 0.000 1.068 40 A CA -0.791 51.243 52.037 -0.004 0.000 0.766 40 A CB -0.252 18.760 19.000 0.021 0.000 1.003 40 A HN 0.552 nan 8.150 nan 0.000 0.497 41 P HA 0.135 nan 4.420 nan 0.000 0.261 41 P C 1.200 178.522 177.300 0.037 0.000 1.173 41 P CA 2.008 65.127 63.100 0.033 0.000 0.760 41 P CB 0.410 32.139 31.700 0.048 0.000 0.783 42 G N 2.287 111.108 108.800 0.035 0.000 2.328 42 G HA2 -0.299 3.661 3.960 0.000 0.000 0.256 42 G HA3 -0.299 3.661 3.960 0.000 0.000 0.256 42 G C 0.282 175.200 174.900 0.029 0.000 1.014 42 G CA 0.470 45.590 45.100 0.033 0.000 0.620 42 G HN 0.559 nan 8.290 nan 0.000 0.530 43 K N 0.309 120.726 120.400 0.029 0.000 2.416 43 K HA 0.613 4.933 4.320 0.000 0.000 0.244 43 K C 1.277 177.893 176.600 0.027 0.000 1.044 43 K CA -0.498 55.806 56.287 0.028 0.000 0.972 43 K CB 0.730 33.249 32.500 0.032 0.000 1.286 43 K HN 0.237 nan 8.250 nan 0.000 0.500 44 G N 0.241 109.058 108.800 0.029 0.000 2.504 44 G HA2 0.362 4.322 3.960 0.000 0.000 0.257 44 G HA3 0.362 4.322 3.960 0.000 0.000 0.257 44 G C -0.570 174.357 174.900 0.046 0.000 1.451 44 G CA -0.746 44.370 45.100 0.028 0.000 1.059 44 G HN 0.291 nan 8.290 nan 0.000 0.550 45 L N 0.236 121.491 121.223 0.054 0.000 2.322 45 L HA 0.473 4.814 4.340 0.000 0.000 0.279 45 L C -0.308 176.625 176.870 0.104 0.000 1.036 45 L CA -0.718 54.178 54.840 0.093 0.000 0.807 45 L CB 1.774 43.890 42.059 0.096 0.000 1.226 45 L HN 0.178 nan 8.230 nan 0.000 0.433 46 K N 2.763 123.232 120.400 0.114 0.000 2.579 46 K HA 0.164 4.484 4.320 0.000 0.000 0.250 46 K C -1.234 175.464 176.600 0.164 0.000 0.952 46 K CA -0.540 55.823 56.287 0.126 0.000 0.857 46 K CB 1.887 34.432 32.500 0.074 0.000 1.123 46 K HN 0.455 nan 8.250 nan 0.000 0.433 47 W N 5.710 127.038 121.300 0.047 0.000 2.264 47 W HA 0.007 4.667 4.660 0.000 0.000 0.331 47 W C 0.326 176.882 176.519 0.062 0.000 1.364 47 W CA -0.100 57.295 57.345 0.083 0.000 1.253 47 W CB 0.392 29.955 29.460 0.172 0.000 1.215 47 W HN 0.512 nan 8.180 nan 0.000 0.561 48 I N 4.378 124.560 120.570 -0.646 0.000 3.025 48 I HA 0.411 4.582 4.170 0.000 0.000 0.236 48 I C 1.311 176.644 176.117 -1.306 0.000 1.063 48 I CA 1.009 61.817 61.300 -0.820 0.000 1.476 48 I CB -1.540 36.065 38.000 -0.659 0.000 1.331 48 I HN 0.502 nan 8.210 nan 0.000 0.457 49 G N 0.734 108.810 108.800 -1.207 0.000 2.649 49 G HA2 0.596 4.556 3.960 0.000 0.000 0.290 49 G HA3 0.596 4.556 3.960 0.000 0.000 0.290 49 G C -1.666 173.134 174.900 -0.167 0.000 1.426 49 G CA -0.386 44.141 45.100 -0.956 0.000 0.794 49 G HN 0.315 nan 8.290 nan 0.000 0.483 50 E N -0.993 119.306 120.200 0.166 0.000 2.331 50 E HA 0.674 5.024 4.350 0.000 0.000 0.275 50 E C -1.653 175.032 176.600 0.142 0.000 0.895 50 E CA -0.926 55.686 56.400 0.354 0.000 0.753 50 E CB 2.936 32.999 29.700 0.605 0.000 1.216 50 E HN 0.503 nan 8.360 nan 0.000 0.434 51 I N 3.159 123.777 120.570 0.080 0.000 2.465 51 I HA 0.270 4.440 4.170 0.000 0.000 0.291 51 I C -0.477 175.425 176.117 -0.359 0.000 1.014 51 I CA -0.912 60.316 61.300 -0.119 0.000 1.093 51 I CB 1.357 39.325 38.000 -0.052 0.000 1.267 51 I HN 0.779 nan 8.210 nan 0.000 0.431 52 N N 8.107 126.274 118.700 -0.888 0.000 2.262 52 N HA 0.289 5.029 4.740 0.000 0.000 0.260 52 N C -2.399 172.705 175.510 -0.677 0.000 1.305 52 N CA -1.185 50.987 53.050 -1.465 0.000 0.913 52 N CB -0.612 36.691 38.487 -1.973 0.000 1.116 52 N HN 0.266 nan 8.380 nan 0.000 0.512 53 P HA -0.002 nan 4.420 nan 0.000 0.219 53 P C 0.984 178.156 177.300 -0.213 0.000 1.154 53 P CA 1.047 63.968 63.100 -0.300 0.000 0.826 53 P CB -0.030 31.547 31.700 -0.204 0.000 0.795 54 V N -3.898 115.885 119.914 -0.219 0.000 3.646 54 V HA 0.156 4.276 4.120 0.000 0.000 0.277 54 V C 0.735 176.753 176.094 -0.127 0.000 1.274 54 V CA 0.473 62.691 62.300 -0.137 0.000 1.164 54 V CB -1.638 30.120 31.823 -0.108 0.000 0.926 54 V HN 0.077 nan 8.190 nan 0.000 0.442 55 S N 0.398 115.996 115.700 -0.170 0.000 3.146 55 S HA -0.243 4.227 4.470 0.000 0.000 0.285 55 S C 1.293 175.827 174.600 -0.110 0.000 1.293 55 S CA 1.367 59.494 58.200 -0.122 0.000 1.137 55 S CB -2.181 60.992 63.200 -0.046 0.000 1.357 55 S HN 1.143 nan 8.310 nan 0.000 0.678 56 S N -0.892 114.727 115.700 -0.136 0.000 2.593 56 S HA 0.378 4.848 4.470 0.000 0.000 0.217 56 S C 0.394 174.935 174.600 -0.098 0.000 0.966 56 S CA 0.020 58.164 58.200 -0.093 0.000 0.914 56 S CB 0.405 63.561 63.200 -0.073 0.000 0.776 56 S HN 0.447 nan 8.310 nan 0.000 0.523 57 T N 2.267 116.719 114.554 -0.170 0.000 3.071 57 T HA 0.576 4.927 4.350 0.000 0.000 0.311 57 T C -1.108 173.497 174.700 -0.159 0.000 1.042 57 T CA -0.427 61.599 62.100 -0.123 0.000 1.028 57 T CB 1.235 70.063 68.868 -0.066 0.000 1.068 57 T HN 0.227 nan 8.240 nan 0.000 0.451 58 I N 3.584 124.102 120.570 -0.087 0.000 2.503 58 I HA 0.349 4.519 4.170 0.000 0.000 0.282 58 I C -0.737 175.264 176.117 -0.193 0.000 1.059 58 I CA -0.858 60.339 61.300 -0.172 0.000 1.081 58 I CB 1.747 39.624 38.000 -0.204 0.000 1.210 58 I HN 0.460 nan 8.210 nan 0.000 0.450 59 N N 5.027 123.666 118.700 -0.101 0.000 2.487 59 N HA 0.596 5.336 4.740 0.000 0.000 0.292 59 N C -1.289 174.068 175.510 -0.255 0.000 1.108 59 N CA -0.292 52.762 53.050 0.006 0.000 0.956 59 N CB 1.172 39.834 38.487 0.291 0.000 1.176 59 N HN 0.318 nan 8.380 nan 0.000 0.484 60 Y N -0.976 119.377 120.300 0.088 0.000 2.621 60 Y HA 0.451 5.001 4.550 0.001 0.000 0.334 60 Y C 1.085 176.969 175.900 -0.027 0.000 1.074 60 Y CA -1.010 57.028 58.100 -0.103 0.000 1.149 60 Y CB 1.129 39.601 38.460 0.020 0.000 1.302 60 Y HN 0.320 nan 8.280 nan 0.000 0.501 61 T N 2.044 116.594 114.554 -0.006 0.000 2.802 61 T HA 0.130 4.480 4.350 0.000 0.000 0.305 61 T C -2.300 172.547 174.700 0.244 0.000 1.053 61 T CA -1.429 60.788 62.100 0.196 0.000 1.058 61 T CB 0.048 68.987 68.868 0.118 0.000 0.988 61 T HN 0.326 nan 8.240 nan 0.000 0.539 62 P HA 0.011 nan 4.420 nan 0.000 0.148 62 P C -0.283 177.120 177.300 0.171 0.000 0.993 62 P CA 0.313 63.520 63.100 0.178 0.000 1.195 62 P CB -0.844 30.949 31.700 0.155 0.000 1.599 63 S N 0.932 116.740 115.700 0.179 0.000 2.713 63 S HA 0.495 4.966 4.470 0.000 0.000 0.296 63 S C 0.631 175.248 174.600 0.028 0.000 1.114 63 S CA -0.770 57.513 58.200 0.138 0.000 0.997 63 S CB 0.717 64.068 63.200 0.252 0.000 1.249 63 S HN 0.074 nan 8.310 nan 0.000 0.534 64 L N 0.145 121.327 121.223 -0.068 0.000 2.575 64 L HA 0.381 4.721 4.340 0.000 0.000 0.188 64 L C 2.111 178.930 176.870 -0.084 0.000 1.290 64 L CA -0.118 54.678 54.840 -0.074 0.000 2.165 64 L CB -0.415 41.585 42.059 -0.098 0.000 1.984 64 L HN 0.727 nan 8.230 nan 0.000 1.006 65 K N -0.126 120.200 120.400 -0.122 0.000 2.253 65 K HA 0.105 4.425 4.320 0.000 0.000 0.225 65 K C -0.176 176.339 176.600 -0.142 0.000 1.037 65 K CA 0.565 56.790 56.287 -0.103 0.000 0.928 65 K CB 0.075 32.520 32.500 -0.091 0.000 1.057 65 K HN 0.146 nan 8.250 nan 0.000 0.462 66 D N 0.690 120.988 120.400 -0.170 0.000 2.957 66 D HA 0.073 4.714 4.640 0.000 0.000 0.352 66 D C 0.433 176.572 176.300 -0.269 0.000 1.352 66 D CA -0.023 53.846 54.000 -0.218 0.000 0.831 66 D CB 1.004 41.715 40.800 -0.149 0.000 1.147 66 D HN -0.015 nan 8.370 nan 0.000 0.467 67 K N 0.456 120.653 120.400 -0.338 0.000 2.034 67 K HA -0.105 4.215 4.320 0.000 0.000 0.214 67 K C -0.411 175.781 176.600 -0.680 0.000 1.051 67 K CA 1.445 57.415 56.287 -0.529 0.000 0.931 67 K CB -0.094 32.023 32.500 -0.638 0.000 0.715 67 K HN 0.194 nan 8.250 nan 0.000 0.446 68 F N -0.274 119.521 119.950 -0.259 0.000 2.492 68 F HA 0.500 5.028 4.527 0.001 0.000 0.327 68 F C -0.165 175.406 175.800 -0.382 0.000 1.079 68 F CA -1.218 56.626 58.000 -0.261 0.000 0.967 68 F CB 1.481 40.380 39.000 -0.168 0.000 1.169 68 F HN -0.278 nan 8.300 nan 0.000 0.472 69 I N 3.861 124.451 120.570 0.032 0.000 2.468 69 I HA 0.392 4.562 4.170 0.000 0.000 0.285 69 I C -0.924 175.347 176.117 0.256 0.000 1.039 69 I CA -0.371 60.988 61.300 0.099 0.000 1.074 69 I CB 1.907 39.927 38.000 0.034 0.000 1.228 69 I HN 0.481 nan 8.210 nan 0.000 0.436 70 I N 5.623 126.478 120.570 0.475 0.000 2.377 70 I HA 0.460 4.630 4.170 0.000 0.000 0.293 70 I C 0.160 176.434 176.117 0.261 0.000 0.987 70 I CA 0.133 61.629 61.300 0.327 0.000 1.185 70 I CB 1.782 39.950 38.000 0.279 0.000 1.341 70 I HN 0.730 nan 8.210 nan 0.000 0.455 71 S N 6.179 122.054 115.700 0.292 0.000 2.671 71 S HA 0.891 5.361 4.470 0.000 0.000 0.277 71 S C -0.913 173.901 174.600 0.357 0.000 1.165 71 S CA -1.040 57.318 58.200 0.264 0.000 0.822 71 S CB 2.437 65.764 63.200 0.212 0.000 1.150 71 S HN 0.718 nan 8.310 nan 0.000 0.479 72 R N -0.401 120.284 120.500 0.308 0.000 2.604 72 R HA 0.701 5.042 4.340 0.000 0.000 0.270 72 R C -2.361 174.124 176.300 0.309 0.000 1.052 72 R CA -0.643 55.652 56.100 0.324 0.000 0.902 72 R CB 1.198 31.636 30.300 0.229 0.000 1.233 72 R HN 0.552 nan 8.270 nan 0.000 0.455 73 D N 1.419 122.015 120.400 0.328 0.000 2.462 73 D HA 0.263 4.904 4.640 0.000 0.000 0.249 73 D C -0.295 176.132 176.300 0.212 0.000 1.117 73 D CA -0.617 53.535 54.000 0.253 0.000 0.900 73 D CB 0.963 41.939 40.800 0.293 0.000 1.039 73 D HN 0.564 nan 8.370 nan 0.000 0.516 74 N N 2.366 121.192 118.700 0.211 0.000 2.272 74 N HA -0.143 4.597 4.740 0.000 0.000 0.185 74 N C 1.627 177.215 175.510 0.129 0.000 1.014 74 N CA 1.124 54.312 53.050 0.230 0.000 0.870 74 N CB -0.034 38.531 38.487 0.130 0.000 0.975 74 N HN 0.562 nan 8.380 nan 0.000 0.433 75 A N 0.954 123.824 122.820 0.083 0.000 1.877 75 A HA -0.113 4.207 4.320 0.000 0.000 0.216 75 A C 2.032 179.624 177.584 0.013 0.000 1.186 75 A CA 1.388 53.451 52.037 0.044 0.000 0.620 75 A CB -0.262 18.764 19.000 0.043 0.000 0.822 75 A HN 0.214 nan 8.150 nan 0.000 0.443 76 K N -1.447 118.959 120.400 0.010 0.000 2.426 76 K HA 0.045 4.365 4.320 0.000 0.000 0.193 76 K C -0.469 176.026 176.600 -0.175 0.000 1.028 76 K CA 0.503 56.763 56.287 -0.044 0.000 1.047 76 K CB 0.224 32.729 32.500 0.008 0.000 0.821 76 K HN 0.341 nan 8.250 nan 0.000 0.513 77 D N 0.703 120.949 120.400 -0.257 0.000 2.907 77 D HA -0.116 4.524 4.640 0.000 0.000 0.226 77 D C -1.123 174.485 176.300 -1.154 0.000 1.141 77 D CA 1.190 54.737 54.000 -0.754 0.000 0.779 77 D CB -1.143 39.345 40.800 -0.520 0.000 1.095 77 D HN 0.099 nan 8.370 nan 0.000 0.430 78 T N 0.183 114.325 114.554 -0.686 0.000 2.861 78 T HA 0.612 4.963 4.350 0.000 0.000 0.287 78 T C -0.247 174.237 174.700 -0.360 0.000 1.003 78 T CA -0.680 61.097 62.100 -0.537 0.000 0.977 78 T CB 2.136 70.720 68.868 -0.474 0.000 0.996 78 T HN 0.086 nan 8.240 nan 0.000 0.448 79 L N 3.372 124.441 121.223 -0.256 0.000 2.334 79 L HA 0.664 5.004 4.340 0.000 0.000 0.275 79 L C -1.636 175.178 176.870 -0.094 0.000 1.036 79 L CA -0.483 54.359 54.840 0.003 0.000 0.807 79 L CB 0.648 42.788 42.059 0.134 0.000 1.231 79 L HN 0.646 nan 8.230 nan 0.000 0.438 80 Y N 4.616 125.165 120.300 0.416 0.000 2.425 80 Y HA 0.650 5.201 4.550 0.001 0.000 0.344 80 Y C -0.904 175.131 175.900 0.225 0.000 0.969 80 Y CA -0.847 57.432 58.100 0.298 0.000 1.052 80 Y CB 2.049 40.599 38.460 0.151 0.000 1.215 80 Y HN 0.489 nan 8.280 nan 0.000 0.451 81 L N 3.395 124.629 121.223 0.018 0.000 2.409 81 L HA 0.546 4.886 4.340 0.000 0.000 0.272 81 L C -1.421 175.307 176.870 -0.236 0.000 0.980 81 L CA -0.529 54.088 54.840 -0.371 0.000 0.826 81 L CB 1.942 43.192 42.059 -1.349 0.000 1.268 81 L HN 0.658 nan 8.230 nan 0.000 0.407 82 Q N 5.688 125.424 119.800 -0.107 0.000 2.333 82 Q HA 0.618 4.959 4.340 0.000 0.000 0.268 82 Q C -1.213 174.739 176.000 -0.080 0.000 1.007 82 Q CA -0.398 55.350 55.803 -0.091 0.000 0.810 82 Q CB 2.469 31.176 28.738 -0.053 0.000 1.264 82 Q HN 0.613 nan 8.270 nan 0.000 0.452 83 I N 0.957 121.457 120.570 -0.117 0.000 2.412 83 I HA 0.401 4.571 4.170 0.000 0.000 0.296 83 I C 0.001 176.031 176.117 -0.146 0.000 0.987 83 I CA -0.434 60.792 61.300 -0.122 0.000 1.180 83 I CB 1.955 39.889 38.000 -0.110 0.000 1.340 83 I HN 0.437 nan 8.210 nan 0.000 0.455 84 S N 4.034 119.620 115.700 -0.190 0.000 2.621 84 S HA 0.410 4.880 4.470 0.000 0.000 0.302 84 S C -0.597 173.906 174.600 -0.162 0.000 1.093 84 S CA -0.741 57.364 58.200 -0.158 0.000 1.017 84 S CB 1.251 64.357 63.200 -0.157 0.000 1.077 84 S HN 0.536 nan 8.310 nan 0.000 0.517 85 K N 0.376 120.707 120.400 -0.115 0.000 3.689 85 K HA -0.115 4.205 4.320 0.000 0.000 0.276 85 K C -0.734 175.812 176.600 -0.091 0.000 0.932 85 K CA 0.164 56.395 56.287 -0.095 0.000 0.758 85 K CB -2.668 29.772 32.500 -0.100 0.000 1.500 85 K HN 0.415 nan 8.250 nan 0.000 0.448 86 V N 2.745 122.617 119.914 -0.070 0.000 2.302 86 V HA -0.013 4.108 4.120 0.000 0.000 0.244 86 V C 1.508 177.590 176.094 -0.019 0.000 1.160 86 V CA -0.075 62.196 62.300 -0.050 0.000 1.127 86 V CB -0.610 31.190 31.823 -0.038 0.000 1.253 86 V HN 0.405 nan 8.190 nan 0.000 0.496 87 R N 2.724 123.213 120.500 -0.019 0.000 2.652 87 R HA 0.315 4.656 4.340 0.000 0.000 0.271 87 R C 1.430 177.748 176.300 0.030 0.000 1.129 87 R CA 0.116 56.218 56.100 0.004 0.000 1.200 87 R CB 0.277 30.575 30.300 -0.003 0.000 1.146 87 R HN 0.484 nan 8.270 nan 0.000 0.581 88 S N -0.548 115.177 115.700 0.043 0.000 2.522 88 S HA -0.082 4.389 4.470 0.000 0.000 0.227 88 S C 1.041 175.687 174.600 0.076 0.000 0.986 88 S CA 0.604 58.842 58.200 0.064 0.000 0.929 88 S CB -0.117 63.122 63.200 0.065 0.000 0.769 88 S HN 0.701 nan 8.310 nan 0.000 0.529 89 E N 2.092 122.333 120.200 0.069 0.000 2.233 89 E HA -0.130 4.220 4.350 0.000 0.000 0.199 89 E C 0.731 177.402 176.600 0.118 0.000 1.004 89 E CA 1.439 57.889 56.400 0.082 0.000 0.819 89 E CB -0.396 29.349 29.700 0.076 0.000 0.738 89 E HN 0.642 nan 8.360 nan 0.000 0.478 90 D N -0.758 119.723 120.400 0.135 0.000 2.325 90 D HA 0.016 4.656 4.640 0.000 0.000 0.225 90 D C -0.362 176.082 176.300 0.241 0.000 1.096 90 D CA 0.244 54.378 54.000 0.222 0.000 0.844 90 D CB 0.120 41.020 40.800 0.166 0.000 0.925 90 D HN -0.073 nan 8.370 nan 0.000 0.513 91 T N 1.340 115.992 114.554 0.164 0.000 2.776 91 T HA 0.588 4.939 4.350 0.000 0.000 0.292 91 T C 0.107 174.888 174.700 0.135 0.000 0.921 91 T CA -0.202 61.991 62.100 0.155 0.000 1.038 91 T CB 0.565 69.504 68.868 0.118 0.000 0.910 91 T HN 0.125 nan 8.240 nan 0.000 0.536 92 A N 3.300 126.231 122.820 0.186 0.000 2.557 92 A HA 0.772 5.092 4.320 0.000 0.000 0.292 92 A C -1.602 176.003 177.584 0.034 0.000 1.139 92 A CA -0.845 51.198 52.037 0.011 0.000 0.665 92 A CB 0.870 19.727 19.000 -0.238 0.000 1.285 92 A HN 0.589 nan 8.150 nan 0.000 0.433 93 L N 0.488 121.637 121.223 -0.124 0.000 2.305 93 L HA 0.598 4.938 4.340 0.000 0.000 0.281 93 L C -1.419 175.232 176.870 -0.366 0.000 1.085 93 L CA 0.100 54.830 54.840 -0.183 0.000 0.813 93 L CB 0.210 42.092 42.059 -0.295 0.000 1.157 93 L HN 0.527 nan 8.230 nan 0.000 0.436 94 Y N 4.616 124.797 120.300 -0.197 0.000 2.328 94 Y HA 0.440 4.990 4.550 0.000 0.000 0.337 94 Y C -0.961 174.988 175.900 0.082 0.000 0.966 94 Y CA -0.337 57.771 58.100 0.013 0.000 1.136 94 Y CB 1.157 39.681 38.460 0.106 0.000 1.170 94 Y HN 0.418 nan 8.280 nan 0.000 0.470 95 Y N 2.433 123.006 120.300 0.454 0.000 2.331 95 Y HA 0.405 4.956 4.550 0.000 0.000 0.338 95 Y C 0.313 176.247 175.900 0.056 0.000 0.992 95 Y CA -1.653 56.628 58.100 0.303 0.000 1.121 95 Y CB 1.011 39.712 38.460 0.402 0.000 1.184 95 Y HN 0.689 nan 8.280 nan 0.000 0.469 96 c N 2.073 120.545 118.600 -0.212 0.000 2.388 96 c HA 0.970 5.541 4.570 0.000 0.000 0.362 96 c C 0.109 173.996 174.090 -0.338 0.000 1.266 96 c CA -0.520 55.332 56.329 -0.796 0.000 2.028 96 c CB -0.657 41.124 42.510 -1.216 0.000 2.440 96 c HN 0.981 nan 8.230 nan 0.000 0.547 97 A N 4.982 127.598 122.820 -0.341 0.000 2.414 97 A HA 0.807 5.127 4.320 0.000 0.000 0.306 97 A C -0.425 177.048 177.584 -0.184 0.000 1.054 97 A CA -0.691 51.149 52.037 -0.328 0.000 0.724 97 A CB 1.095 19.757 19.000 -0.564 0.000 1.267 97 A HN 1.044 nan 8.150 nan 0.000 0.418 98 R N 2.287 122.674 120.500 -0.189 0.000 2.349 98 R HA 0.578 4.918 4.340 0.000 0.000 0.299 98 R C -1.420 174.846 176.300 -0.057 0.000 1.027 98 R CA -0.326 55.681 56.100 -0.155 0.000 0.958 98 R CB 0.398 30.442 30.300 -0.426 0.000 1.047 98 R HN 0.712 nan 8.270 nan 0.000 0.468 99 L N 4.523 125.812 121.223 0.110 0.000 2.322 99 L HA 0.511 4.851 4.340 0.000 0.000 0.279 99 L C -0.744 176.325 176.870 0.331 0.000 1.036 99 L CA -0.630 54.316 54.840 0.178 0.000 0.807 99 L CB 1.184 43.386 42.059 0.238 0.000 1.226 99 L HN 0.633 nan 8.230 nan 0.000 0.433 100 Y N 1.705 121.887 120.300 -0.196 0.000 2.840 100 Y HA 0.549 5.100 4.550 0.001 0.000 0.324 100 Y C -1.252 173.727 175.900 -1.536 0.000 1.378 100 Y CA -1.020 56.649 58.100 -0.719 0.000 1.077 100 Y CB 1.792 39.988 38.460 -0.441 0.000 1.361 100 Y HN 0.460 nan 8.280 nan 0.000 0.459 101 Y N -1.318 117.846 120.300 -1.893 0.000 2.689 101 Y HA 0.841 5.391 4.550 0.001 0.000 0.333 101 Y C -0.085 175.337 175.900 -0.797 0.000 1.190 101 Y CA -0.616 56.528 58.100 -1.594 0.000 1.063 101 Y CB 1.188 38.565 38.460 -1.806 0.000 1.294 101 Y HN 0.616 nan 8.280 nan 0.000 0.466 102 G N -0.403 108.218 108.800 -0.298 0.000 2.463 102 G HA2 0.038 3.998 3.960 0.000 0.000 0.211 102 G HA3 0.038 3.998 3.960 0.000 0.000 0.211 102 G C 0.123 174.994 174.900 -0.049 0.000 1.881 102 G CA -0.130 44.865 45.100 -0.175 0.000 0.722 102 G HN 0.586 nan 8.290 nan 0.000 0.709 103 Y N 1.253 121.573 120.300 0.033 0.000 2.421 103 Y HA 0.241 4.791 4.550 0.001 0.000 0.292 103 Y C 2.264 178.081 175.900 -0.137 0.000 1.136 103 Y CA 0.688 58.785 58.100 -0.005 0.000 1.255 103 Y CB 0.072 38.563 38.460 0.052 0.000 0.991 103 Y HN 0.499 nan 8.280 nan 0.000 0.552 104 G N -2.735 106.019 108.800 -0.077 0.000 2.321 104 G HA2 -0.171 3.789 3.960 0.000 0.000 0.174 104 G HA3 -0.171 3.789 3.960 0.000 0.000 0.174 104 G C -0.543 174.083 174.900 -0.456 0.000 1.008 104 G CA -0.763 44.083 45.100 -0.424 0.000 0.739 104 G HN 0.234 nan 8.290 nan 0.000 0.502 105 Y N 0.142 120.404 120.300 -0.064 0.000 2.335 105 Y HA 0.583 5.133 4.550 0.000 0.000 0.339 105 Y C 0.266 176.143 175.900 -0.039 0.000 0.987 105 Y CA -1.185 56.934 58.100 0.032 0.000 1.140 105 Y CB 0.714 39.209 38.460 0.057 0.000 1.173 105 Y HN 0.160 nan 8.280 nan 0.000 0.486 106 W N 4.652 125.886 121.300 -0.110 0.000 2.261 106 W HA 0.303 4.963 4.660 0.001 0.000 0.323 106 W C -0.469 175.914 176.519 -0.227 0.000 1.243 106 W CA -0.540 56.618 57.345 -0.312 0.000 1.210 106 W CB 0.229 29.421 29.460 -0.446 0.000 1.149 106 W HN 0.420 nan 8.180 nan 0.000 0.562 107 Y N -0.340 119.941 120.300 -0.030 0.000 2.693 107 Y HA 0.758 5.308 4.550 0.000 0.000 0.331 107 Y C -1.251 174.529 175.900 -0.200 0.000 1.092 107 Y CA -3.497 54.584 58.100 -0.031 0.000 1.131 107 Y CB 0.323 38.834 38.460 0.083 0.000 1.318 107 Y HN 0.182 nan 8.280 nan 0.000 0.510 108 F N 1.429 121.608 119.950 0.381 0.000 2.334 108 F HA 0.311 4.838 4.527 0.000 0.000 0.367 108 F C 0.797 176.698 175.800 0.168 0.000 1.115 108 F CA -0.581 57.477 58.000 0.097 0.000 1.116 108 F CB 1.015 39.884 39.000 -0.218 0.000 1.230 108 F HN 0.700 nan 8.300 nan 0.000 0.484 109 D N 2.020 122.567 120.400 0.246 0.000 2.087 109 D HA -0.018 4.622 4.640 0.000 0.000 0.201 109 D C -0.100 176.248 176.300 0.081 0.000 0.980 109 D CA 1.415 55.533 54.000 0.198 0.000 0.849 109 D CB 0.414 41.277 40.800 0.106 0.000 1.001 109 D HN 0.138 nan 8.370 nan 0.000 0.452 110 V N 0.414 120.305 119.914 -0.038 0.000 2.604 110 V HA 0.370 4.491 4.120 0.000 0.000 0.305 110 V C -1.103 175.002 176.094 0.018 0.000 1.043 110 V CA -0.817 61.482 62.300 -0.002 0.000 0.888 110 V CB 1.651 33.365 31.823 -0.182 0.000 0.995 110 V HN 0.178 nan 8.190 nan 0.000 0.429 111 W N 2.322 123.564 121.300 -0.096 0.000 2.496 111 W HA 0.717 5.377 4.660 -0.000 0.000 0.327 111 W C 0.845 177.331 176.519 -0.055 0.000 1.086 111 W CA -0.391 56.901 57.345 -0.088 0.000 1.222 111 W CB 1.092 30.424 29.460 -0.214 0.000 1.304 111 W HN 0.788 nan 8.180 nan 0.000 0.547 112 G N 0.665 109.595 108.800 0.218 0.000 2.631 112 G HA2 0.377 4.338 3.960 0.000 0.000 0.271 112 G HA3 0.377 4.338 3.960 0.000 0.000 0.271 112 G C 0.688 175.779 174.900 0.320 0.000 1.302 112 G CA 0.035 45.256 45.100 0.202 0.000 1.002 112 G HN 0.681 nan 8.290 nan 0.000 0.519 113 A N -1.584 121.389 122.820 0.255 0.000 2.081 113 A HA 0.552 4.873 4.320 0.000 0.000 0.214 113 A C 1.455 179.239 177.584 0.334 0.000 1.158 113 A CA 1.449 53.639 52.037 0.254 0.000 0.724 113 A CB -0.725 18.356 19.000 0.134 0.000 0.826 113 A HN 2.571 nan 8.150 nan 0.000 0.463 114 G N -1.139 107.825 108.800 0.274 0.000 2.785 114 G HA2 0.130 4.090 3.960 0.000 0.000 0.686 114 G HA3 0.130 4.090 3.960 0.000 0.000 0.686 114 G C -0.357 174.576 174.900 0.057 0.000 1.155 114 G CA -0.452 44.674 45.100 0.042 0.000 0.760 114 G HN 0.943 nan 8.290 nan 0.000 0.624 115 T N 0.602 115.209 114.554 0.088 0.000 2.925 115 T HA 0.784 5.134 4.350 0.000 0.000 0.285 115 T C 0.414 175.146 174.700 0.053 0.000 1.021 115 T CA -0.194 61.941 62.100 0.060 0.000 1.042 115 T CB 1.871 70.781 68.868 0.070 0.000 1.037 115 T HN 0.915 nan 8.240 nan 0.000 0.481 116 T N 1.469 116.032 114.554 0.015 0.000 2.875 116 T HA 0.551 4.901 4.350 0.000 0.000 0.284 116 T C -0.219 174.499 174.700 0.031 0.000 0.995 116 T CA -0.690 61.425 62.100 0.025 0.000 1.060 116 T CB 1.118 69.969 68.868 -0.027 0.000 0.967 116 T HN 0.445 nan 8.240 nan 0.000 0.476 117 V N 3.217 123.184 119.914 0.088 0.000 2.448 117 V HA 0.447 4.567 4.120 0.000 0.000 0.295 117 V C 0.040 176.174 176.094 0.066 0.000 1.025 117 V CA -0.753 61.575 62.300 0.048 0.000 0.859 117 V CB 1.844 33.673 31.823 0.011 0.000 0.988 117 V HN 1.057 nan 8.190 nan 0.000 0.431 118 T N 4.204 118.781 114.554 0.039 0.000 2.788 118 T HA 0.401 4.751 4.350 0.000 0.000 0.296 118 T C -0.198 174.566 174.700 0.107 0.000 1.009 118 T CA -0.411 61.732 62.100 0.071 0.000 0.949 118 T CB 1.250 70.130 68.868 0.021 0.000 0.946 118 T HN 0.325 nan 8.240 nan 0.000 0.453 119 V N 3.627 123.609 119.914 0.112 0.000 2.405 119 V HA 0.606 4.726 4.120 0.000 0.000 0.264 119 V C 0.469 176.646 176.094 0.140 0.000 1.048 119 V CA -0.070 62.291 62.300 0.102 0.000 0.966 119 V CB 0.307 32.179 31.823 0.080 0.000 1.015 119 V HN 0.969 nan 8.190 nan 0.000 0.477 120 S N 3.133 118.926 115.700 0.154 0.000 2.578 120 S HA 0.337 4.807 4.470 0.000 0.000 0.272 120 S C 0.456 175.124 174.600 0.113 0.000 1.145 120 S CA -0.210 58.089 58.200 0.165 0.000 0.835 120 S CB 2.129 65.522 63.200 0.322 0.000 1.104 120 S HN 0.523 nan 8.310 nan 0.000 0.458 121 S N 1.380 117.107 115.700 0.044 0.000 2.575 121 S HA 0.395 4.866 4.470 0.000 0.000 0.215 121 S C 1.035 175.618 174.600 -0.028 0.000 0.966 121 S CA 0.332 58.539 58.200 0.011 0.000 0.911 121 S CB -0.208 62.987 63.200 -0.008 0.000 0.780 121 S HN 0.905 nan 8.310 nan 0.000 0.514 122 A N 2.048 124.813 122.820 -0.092 0.000 2.245 122 A HA 0.393 4.714 4.320 0.000 0.000 0.279 122 A C 0.285 177.829 177.584 -0.067 0.000 1.290 122 A CA 0.191 52.083 52.037 -0.242 0.000 0.819 122 A CB 0.215 18.717 19.000 -0.830 0.000 1.173 122 A HN 0.365 nan 8.150 nan 0.000 0.508 123 K N -0.420 119.939 120.400 -0.068 0.000 2.378 123 K HA 0.425 4.746 4.320 0.000 0.000 0.252 123 K C -1.038 175.692 176.600 0.217 0.000 0.931 123 K CA -0.390 55.943 56.287 0.077 0.000 0.794 123 K CB 1.919 34.435 32.500 0.028 0.000 1.181 123 K HN 0.633 nan 8.250 nan 0.000 0.425 124 T N 2.269 116.965 114.554 0.238 0.000 2.871 124 T HA 0.063 4.413 4.350 0.000 0.000 0.296 124 T C -0.191 174.659 174.700 0.250 0.000 0.998 124 T CA 0.142 62.414 62.100 0.288 0.000 1.162 124 T CB -0.016 68.969 68.868 0.195 0.000 0.947 124 T HN 0.529 nan 8.240 nan 0.000 0.536 125 T N 4.556 119.294 114.554 0.307 0.000 2.965 125 T HA 0.381 4.731 4.350 0.000 0.000 0.306 125 T C -2.855 171.934 174.700 0.150 0.000 0.991 125 T CA -1.625 60.595 62.100 0.199 0.000 1.001 125 T CB 1.460 70.427 68.868 0.164 0.000 0.984 125 T HN 0.172 nan 8.240 nan 0.000 0.446 126 P HA 0.072 nan 4.420 nan 0.000 0.261 126 P C -2.209 175.102 177.300 0.018 0.000 1.173 126 P CA -0.690 62.460 63.100 0.084 0.000 0.760 126 P CB -0.343 31.402 31.700 0.075 0.000 0.783 127 P HA 0.047 nan 4.420 nan 0.000 0.272 127 P C -0.620 176.648 177.300 -0.052 0.000 1.230 127 P CA 0.121 63.236 63.100 0.025 0.000 0.788 127 P CB 0.665 32.356 31.700 -0.014 0.000 0.949 128 S N 0.237 115.876 115.700 -0.101 0.000 2.489 128 S HA 0.430 4.901 4.470 0.000 0.000 0.291 128 S C -0.136 174.120 174.600 -0.572 0.000 1.151 128 S CA -0.611 57.379 58.200 -0.350 0.000 1.082 128 S CB 0.851 63.834 63.200 -0.361 0.000 1.019 128 S HN 0.210 nan 8.310 nan 0.000 0.492 129 V N 3.861 123.399 119.914 -0.627 0.000 2.444 129 V HA 0.478 4.598 4.120 0.000 0.000 0.294 129 V C -1.518 174.294 176.094 -0.470 0.000 1.022 129 V CA -0.758 61.268 62.300 -0.456 0.000 0.850 129 V CB 0.533 32.225 31.823 -0.218 0.000 0.992 129 V HN 0.811 nan 8.190 nan 0.000 0.426 130 Y N 5.501 125.827 120.300 0.044 0.000 2.376 130 Y HA 0.582 5.132 4.550 0.001 0.000 0.340 130 Y C -2.306 173.635 175.900 0.069 0.000 0.965 130 Y CA -3.265 54.867 58.100 0.052 0.000 1.078 130 Y CB 1.986 40.477 38.460 0.051 0.000 1.193 130 Y HN 0.423 nan 8.280 nan 0.000 0.452 131 P HA 0.173 nan 4.420 nan 0.000 0.271 131 P C -0.798 176.608 177.300 0.178 0.000 1.216 131 P CA -0.017 63.197 63.100 0.189 0.000 0.776 131 P CB 1.259 33.065 31.700 0.177 0.000 0.881 132 L N 2.288 123.610 121.223 0.165 0.000 2.408 132 L HA 0.526 4.866 4.340 0.000 0.000 0.257 132 L C 0.477 177.390 176.870 0.072 0.000 1.053 132 L CA -0.572 54.339 54.840 0.118 0.000 0.922 132 L CB 1.005 43.135 42.059 0.118 0.000 1.261 132 L HN 0.356 nan 8.230 nan 0.000 0.458 133 A N 3.409 126.282 122.820 0.089 0.000 2.282 133 A HA 0.909 5.229 4.320 0.000 0.000 0.319 133 A C -2.443 175.187 177.584 0.077 0.000 1.121 133 A CA -1.442 50.645 52.037 0.083 0.000 0.836 133 A CB 0.361 19.496 19.000 0.225 0.000 1.146 133 A HN 0.340 nan 8.150 nan 0.000 0.494 134 P HA 0.306 nan 4.420 nan 0.000 0.271 134 P C 0.476 177.829 177.300 0.089 0.000 1.216 134 P CA 0.158 63.297 63.100 0.065 0.000 0.776 134 P CB 0.503 32.243 31.700 0.067 0.000 0.881 135 G N 1.373 110.209 108.800 0.060 0.000 2.391 135 G HA2 -0.049 3.911 3.960 0.000 0.000 0.234 135 G HA3 -0.049 3.911 3.960 0.000 0.000 0.234 135 G C 1.156 176.092 174.900 0.059 0.000 1.284 135 G CA -0.203 44.929 45.100 0.053 0.000 0.873 135 G HN 0.437 nan 8.290 nan 0.000 0.549 136 S N 1.316 117.048 115.700 0.053 0.000 2.443 136 S HA -0.224 4.246 4.470 0.000 0.000 0.246 136 S C 1.838 176.465 174.600 0.045 0.000 1.058 136 S CA 1.631 59.861 58.200 0.049 0.000 1.028 136 S CB -0.137 63.084 63.200 0.036 0.000 0.821 136 S HN 1.071 nan 8.310 nan 0.000 0.484 137 A N 0.642 123.486 122.820 0.039 0.000 3.175 137 A HA 0.690 5.010 4.320 0.000 0.000 0.289 137 A C 0.242 177.851 177.584 0.042 0.000 1.429 137 A CA -0.297 51.761 52.037 0.035 0.000 1.155 137 A CB -0.207 18.808 19.000 0.025 0.000 1.169 137 A HN 0.344 nan 8.150 nan 0.000 0.574 138 A N 1.343 124.199 122.820 0.060 0.000 2.457 138 A HA 0.511 4.831 4.320 0.000 0.000 0.298 138 A C 1.057 178.676 177.584 0.057 0.000 1.288 138 A CA 0.285 52.363 52.037 0.069 0.000 0.956 138 A CB -0.426 18.643 19.000 0.115 0.000 1.135 138 A HN 1.628 nan 8.150 nan 0.000 0.535 139 A N 3.435 126.280 122.820 0.041 0.000 3.029 139 A HA 0.423 4.744 4.320 0.000 0.000 0.256 139 A C 1.157 178.763 177.584 0.037 0.000 1.913 139 A CA 0.411 52.468 52.037 0.033 0.000 1.493 139 A CB -1.235 17.779 19.000 0.023 0.000 0.918 139 A HN 1.871 nan 8.150 nan 0.000 0.616 140 A N 0.947 123.798 122.820 0.051 0.000 2.509 140 A HA 0.419 4.739 4.320 0.000 0.000 0.282 140 A C 1.157 178.768 177.584 0.044 0.000 1.159 140 A CA 0.580 52.654 52.037 0.062 0.000 0.863 140 A CB -0.903 18.151 19.000 0.090 0.000 1.029 140 A HN 1.471 nan 8.150 nan 0.000 0.542 141 A N 2.836 125.677 122.820 0.034 0.000 2.296 141 A HA 0.480 4.800 4.320 0.000 0.000 0.276 141 A C 1.849 179.448 177.584 0.026 0.000 1.356 141 A CA 0.466 52.518 52.037 0.024 0.000 0.825 141 A CB -0.558 18.451 19.000 0.015 0.000 1.308 141 A HN 0.917 nan 8.150 nan 0.000 0.515 142 S N -0.893 114.818 115.700 0.018 0.000 2.390 142 S HA -0.142 4.329 4.470 0.000 0.000 0.234 142 S C 0.716 175.328 174.600 0.020 0.000 1.063 142 S CA 1.715 59.925 58.200 0.017 0.000 1.108 142 S CB -0.317 62.889 63.200 0.009 0.000 0.975 142 S HN 0.531 nan 8.310 nan 0.000 0.442 143 M N 1.159 120.766 119.600 0.011 0.000 2.067 143 M HA 0.339 4.820 4.480 0.000 0.000 0.286 143 M C -1.025 175.266 176.300 -0.016 0.000 0.922 143 M CA -0.242 55.057 55.300 -0.002 0.000 0.937 143 M CB 1.789 34.381 32.600 -0.014 0.000 1.550 143 M HN 0.013 nan 8.290 nan 0.000 0.433 144 V N 4.344 124.251 119.914 -0.013 0.000 2.555 144 V HA 0.309 4.430 4.120 0.000 0.000 0.286 144 V C 0.020 176.018 176.094 -0.159 0.000 1.044 144 V CA 0.724 62.991 62.300 -0.055 0.000 1.026 144 V CB 1.402 33.229 31.823 0.006 0.000 0.981 144 V HN 0.859 nan 8.190 nan 0.000 0.480 145 T N 8.757 123.213 114.554 -0.163 0.000 2.767 145 T HA 0.654 5.004 4.350 0.000 0.000 0.284 145 T C -0.323 174.218 174.700 -0.264 0.000 0.973 145 T CA -0.129 61.852 62.100 -0.199 0.000 0.996 145 T CB 0.713 69.514 68.868 -0.111 0.000 0.927 145 T HN 0.587 nan 8.240 nan 0.000 0.456 146 L N 1.667 122.676 121.223 -0.358 0.000 2.250 146 L HA 1.030 5.370 4.340 0.000 0.000 0.252 146 L C 0.485 177.213 176.870 -0.238 0.000 1.054 146 L CA -1.175 53.461 54.840 -0.341 0.000 0.856 146 L CB 2.007 43.737 42.059 -0.549 0.000 1.443 146 L HN 0.783 nan 8.230 nan 0.000 0.427 147 G N -0.997 107.791 108.800 -0.020 0.000 2.488 147 G HA2 0.554 4.515 3.960 0.000 0.000 0.301 147 G HA3 0.554 4.515 3.960 0.000 0.000 0.301 147 G C -1.901 173.278 174.900 0.465 0.000 1.339 147 G CA -0.244 45.020 45.100 0.273 0.000 0.803 147 G HN 0.991 nan 8.290 nan 0.000 0.482 148 c N -0.936 117.954 118.600 0.484 0.000 2.783 148 c HA 0.843 5.413 4.570 0.000 0.000 0.312 148 c C -0.594 173.608 174.090 0.188 0.000 1.182 148 c CA -1.108 55.371 56.329 0.251 0.000 1.432 148 c CB 0.555 43.116 42.510 0.085 0.000 1.933 148 c HN 1.068 nan 8.230 nan 0.000 0.473 149 L N 3.710 125.039 121.223 0.177 0.000 2.275 149 L HA 0.768 5.108 4.340 0.000 0.000 0.288 149 L C -0.539 176.412 176.870 0.134 0.000 1.046 149 L CA 0.005 54.958 54.840 0.189 0.000 0.805 149 L CB 1.291 43.498 42.059 0.247 0.000 1.193 149 L HN 0.734 nan 8.230 nan 0.000 0.426 150 V N 6.026 126.026 119.914 0.142 0.000 2.304 150 V HA 0.440 4.560 4.120 0.000 0.000 0.278 150 V C -0.214 176.000 176.094 0.201 0.000 1.018 150 V CA -0.638 61.739 62.300 0.128 0.000 0.814 150 V CB 0.726 32.631 31.823 0.137 0.000 1.021 150 V HN 0.849 nan 8.190 nan 0.000 0.440 151 K N 2.287 122.773 120.400 0.144 0.000 2.340 151 K HA 0.830 5.150 4.320 0.000 0.000 0.244 151 K C 0.457 177.102 176.600 0.075 0.000 0.973 151 K CA -0.254 56.099 56.287 0.111 0.000 0.828 151 K CB 2.202 34.795 32.500 0.154 0.000 1.226 151 K HN 0.922 nan 8.250 nan 0.000 0.437 152 G N 1.494 110.281 108.800 -0.021 0.000 2.256 152 G HA2 -0.259 3.701 3.960 0.000 0.000 0.272 152 G HA3 -0.259 3.701 3.960 0.000 0.000 0.272 152 G C -0.751 174.173 174.900 0.041 0.000 1.076 152 G CA 0.819 45.918 45.100 -0.002 0.000 0.882 152 G HN 0.761 nan 8.290 nan 0.000 0.497 153 Y N -2.059 118.267 120.300 0.043 0.000 2.549 153 Y HA 0.893 5.443 4.550 0.001 0.000 0.339 153 Y C -0.511 175.520 175.900 0.217 0.000 1.053 153 Y CA -3.406 54.674 58.100 -0.034 0.000 1.105 153 Y CB 1.486 39.736 38.460 -0.350 0.000 1.258 153 Y HN 0.407 nan 8.280 nan 0.000 0.478 154 F N 3.173 123.281 119.950 0.263 0.000 2.650 154 F HA 0.643 5.171 4.527 0.001 0.000 0.310 154 F C -2.812 173.244 175.800 0.426 0.000 1.112 154 F CA -2.118 56.115 58.000 0.388 0.000 0.986 154 F CB 2.354 41.490 39.000 0.227 0.000 1.285 154 F HN 0.448 nan 8.300 nan 0.000 0.440 155 P HA 0.224 nan 4.420 nan 0.000 0.344 155 P C -0.992 176.239 177.300 -0.115 0.000 1.321 155 P CA -0.018 62.708 63.100 -0.623 0.000 0.773 155 P CB 0.886 32.219 31.700 -0.611 0.000 1.723 156 E N -0.219 119.752 120.200 -0.382 0.000 2.283 156 E HA 0.386 4.737 4.350 0.000 0.000 0.267 156 E C -1.871 174.635 176.600 -0.156 0.000 1.045 156 E CA -1.345 54.887 56.400 -0.280 0.000 0.884 156 E CB 0.388 29.805 29.700 -0.472 0.000 1.106 156 E HN 0.396 nan 8.360 nan 0.000 0.408 157 P HA 0.378 nan 4.420 nan 0.000 0.319 157 P C -0.871 176.337 177.300 -0.154 0.000 1.291 157 P CA -0.587 62.430 63.100 -0.137 0.000 0.817 157 P CB 1.109 32.745 31.700 -0.107 0.000 1.349 158 V N -3.848 115.930 119.914 -0.226 0.000 3.001 158 V HA 0.916 5.036 4.120 0.000 0.000 0.314 158 V C -0.811 175.193 176.094 -0.150 0.000 1.099 158 V CA -0.718 61.436 62.300 -0.244 0.000 0.989 158 V CB 1.393 32.926 31.823 -0.484 0.000 1.040 158 V HN 0.777 nan 8.190 nan 0.000 0.434 159 T N 0.078 114.553 114.554 -0.131 0.000 2.841 159 T HA 0.775 5.126 4.350 0.000 0.000 0.285 159 T C -0.777 173.850 174.700 -0.121 0.000 0.991 159 T CA -0.633 61.407 62.100 -0.100 0.000 0.966 159 T CB 1.252 70.072 68.868 -0.079 0.000 0.962 159 T HN 0.913 nan 8.240 nan 0.000 0.438 160 V N 3.784 123.629 119.914 -0.116 0.000 2.417 160 V HA 0.792 4.912 4.120 0.000 0.000 0.291 160 V C 0.520 176.515 176.094 -0.165 0.000 1.024 160 V CA -0.526 61.662 62.300 -0.185 0.000 0.861 160 V CB 1.676 33.387 31.823 -0.187 0.000 0.985 160 V HN 1.254 nan 8.190 nan 0.000 0.436 161 T N 0.729 115.146 114.554 -0.228 0.000 2.916 161 T HA 0.695 5.045 4.350 0.000 0.000 0.292 161 T C -1.372 173.192 174.700 -0.228 0.000 1.055 161 T CA -0.698 61.332 62.100 -0.118 0.000 1.009 161 T CB 1.695 70.526 68.868 -0.061 0.000 1.118 161 T HN 0.423 nan 8.240 nan 0.000 0.497 162 W N 1.121 122.406 121.300 -0.025 0.000 2.529 162 W HA 0.529 5.189 4.660 -0.000 0.000 0.321 162 W C 0.045 176.559 176.519 -0.009 0.000 1.047 162 W CA -0.471 56.864 57.345 -0.016 0.000 1.216 162 W CB 0.797 30.243 29.460 -0.023 0.000 1.357 162 W HN 0.766 nan 8.180 nan 0.000 0.489 163 N N 2.324 121.147 118.700 0.205 0.000 2.669 163 N HA -0.237 4.503 4.740 0.000 0.000 0.266 163 N C 0.156 175.709 175.510 0.072 0.000 1.024 163 N CA 1.632 54.755 53.050 0.122 0.000 0.766 163 N CB -1.484 37.083 38.487 0.134 0.000 0.898 163 N HN 0.592 nan 8.380 nan 0.000 0.548 164 S N -2.384 113.335 115.700 0.032 0.000 3.521 164 S HA -0.182 4.289 4.470 0.000 0.000 0.362 164 S C 1.506 176.120 174.600 0.023 0.000 1.044 164 S CA 1.947 60.154 58.200 0.011 0.000 1.091 164 S CB -1.602 61.604 63.200 0.009 0.000 0.908 164 S HN 1.536 nan 8.310 nan 0.000 0.473 165 G N -0.143 108.683 108.800 0.044 0.000 2.241 165 G HA2 -0.366 3.594 3.960 0.000 0.000 0.244 165 G HA3 -0.366 3.594 3.960 0.000 0.000 0.244 165 G C 1.082 176.010 174.900 0.047 0.000 0.998 165 G CA 0.903 46.029 45.100 0.043 0.000 0.621 165 G HN 1.719 nan 8.290 nan 0.000 0.519 166 S N -0.769 114.961 115.700 0.050 0.000 2.419 166 S HA 0.230 4.701 4.470 0.000 0.000 0.235 166 S C 1.011 175.639 174.600 0.047 0.000 1.019 166 S CA 1.407 59.633 58.200 0.043 0.000 0.982 166 S CB 0.093 63.319 63.200 0.044 0.000 0.789 166 S HN 0.864 nan 8.310 nan 0.000 0.490 167 L N 1.213 122.481 121.223 0.075 0.000 2.264 167 L HA 0.730 5.070 4.340 0.000 0.000 0.287 167 L C 0.537 177.446 176.870 0.065 0.000 1.039 167 L CA 0.004 54.881 54.840 0.062 0.000 0.829 167 L CB 0.988 43.097 42.059 0.083 0.000 1.211 167 L HN 0.209 nan 8.230 nan 0.000 0.427 168 A N 3.634 126.464 122.820 0.016 0.000 1.975 168 A HA 0.600 4.920 4.320 0.000 0.000 0.197 168 A C 0.946 178.503 177.584 -0.045 0.000 1.537 168 A CA 0.521 52.559 52.037 0.002 0.000 0.972 168 A CB -0.167 18.831 19.000 -0.004 0.000 1.019 168 A HN 0.610 nan 8.150 nan 0.000 0.488 169 A N 0.305 123.094 122.820 -0.052 0.000 2.484 169 A HA 0.465 4.785 4.320 0.000 0.000 0.268 169 A C 1.261 178.782 177.584 -0.105 0.000 1.114 169 A CA 0.604 52.597 52.037 -0.074 0.000 0.780 169 A CB -1.145 17.824 19.000 -0.052 0.000 1.061 169 A HN 2.125 nan 8.150 nan 0.000 0.505 170 G N 1.331 110.047 108.800 -0.140 0.000 2.203 170 G HA2 -0.028 3.932 3.960 0.000 0.000 0.231 170 G HA3 -0.028 3.932 3.960 0.000 0.000 0.231 170 G C -0.230 174.542 174.900 -0.213 0.000 1.058 170 G CA 0.006 45.011 45.100 -0.159 0.000 0.781 170 G HN 1.405 nan 8.290 nan 0.000 0.496 171 V N 0.752 120.508 119.914 -0.263 0.000 2.487 171 V HA 0.671 4.791 4.120 0.000 0.000 0.298 171 V C 0.115 176.006 176.094 -0.339 0.000 1.028 171 V CA -0.872 61.303 62.300 -0.208 0.000 0.860 171 V CB 1.699 33.497 31.823 -0.041 0.000 0.991 171 V HN 0.467 nan 8.190 nan 0.000 0.427 172 H N 1.442 120.438 119.070 -0.123 0.000 2.651 172 H HA 0.813 5.370 4.556 0.001 0.000 0.353 172 H C -0.380 174.777 175.328 -0.284 0.000 1.178 172 H CA -0.445 55.438 56.048 -0.274 0.000 1.224 172 H CB 2.004 31.478 29.762 -0.479 0.000 1.702 172 H HN 0.600 nan 8.280 nan 0.000 0.550 173 T N 2.176 116.554 114.554 -0.292 0.000 3.143 173 T HA 0.265 4.616 4.350 0.000 0.000 0.312 173 T C -1.085 173.436 174.700 -0.299 0.000 0.986 173 T CA -0.748 61.218 62.100 -0.224 0.000 1.024 173 T CB 0.187 69.034 68.868 -0.035 0.000 1.030 173 T HN 0.237 nan 8.240 nan 0.000 0.448 174 F N 3.349 123.371 119.950 0.119 0.000 2.399 174 F HA 0.430 4.958 4.527 0.001 0.000 0.342 174 F C -1.748 174.105 175.800 0.088 0.000 1.106 174 F CA -2.400 55.655 58.000 0.092 0.000 1.196 174 F CB -0.069 38.977 39.000 0.077 0.000 1.163 174 F HN 0.271 nan 8.300 nan 0.000 0.547 175 P HA 0.098 nan 4.420 nan 0.000 0.265 175 P C -0.658 176.759 177.300 0.195 0.000 1.193 175 P CA -0.249 62.950 63.100 0.166 0.000 0.765 175 P CB 0.363 32.145 31.700 0.137 0.000 0.823 176 A N 3.152 126.084 122.820 0.187 0.000 2.483 176 A HA 0.380 4.700 4.320 0.000 0.000 0.238 176 A C 0.375 178.096 177.584 0.229 0.000 1.070 176 A CA -0.174 51.999 52.037 0.226 0.000 0.770 176 A CB -0.272 18.890 19.000 0.269 0.000 1.008 176 A HN 0.479 nan 8.150 nan 0.000 0.497 177 V N 0.956 120.983 119.914 0.188 0.000 2.630 177 V HA 0.733 4.853 4.120 0.000 0.000 0.305 177 V C -0.199 175.949 176.094 0.090 0.000 1.046 177 V CA -1.140 61.243 62.300 0.138 0.000 0.934 177 V CB 1.297 33.163 31.823 0.071 0.000 1.003 177 V HN 0.852 nan 8.190 nan 0.000 0.451 178 L N 3.072 124.300 121.223 0.008 0.000 2.312 178 L HA 0.663 5.004 4.340 0.000 0.000 0.281 178 L C -0.211 176.570 176.870 -0.148 0.000 1.070 178 L CA 0.211 54.925 54.840 -0.208 0.000 0.805 178 L CB 1.084 42.996 42.059 -0.244 0.000 1.174 178 L HN 1.049 nan 8.230 nan 0.000 0.434 179 Q N 4.475 124.164 119.800 -0.184 0.000 2.406 179 Q HA 0.584 4.924 4.340 0.000 0.000 0.244 179 Q C -0.381 175.543 176.000 -0.127 0.000 0.884 179 Q CA 0.031 55.762 55.803 -0.119 0.000 0.813 179 Q CB 1.336 30.028 28.738 -0.078 0.000 1.368 179 Q HN 1.091 nan 8.270 nan 0.000 0.439 180 A N 3.202 125.954 122.820 -0.114 0.000 2.519 180 A HA -0.009 4.311 4.320 0.000 0.000 0.297 180 A C 0.923 178.409 177.584 -0.163 0.000 1.472 180 A CA 1.164 53.132 52.037 -0.115 0.000 0.739 180 A CB -2.188 16.760 19.000 -0.087 0.000 1.096 180 A HN 2.307 nan 8.150 nan 0.000 0.414 181 A N -2.282 120.413 122.820 -0.208 0.000 2.799 181 A HA -0.108 4.212 4.320 0.000 0.000 0.287 181 A C 0.252 177.659 177.584 -0.295 0.000 1.484 181 A CA 1.856 53.706 52.037 -0.312 0.000 0.813 181 A CB -1.964 16.799 19.000 -0.395 0.000 1.009 181 A HN 1.856 nan 8.150 nan 0.000 0.545 182 L N -1.806 119.278 121.223 -0.231 0.000 2.431 182 L HA 0.635 4.976 4.340 0.000 0.000 0.266 182 L C -0.305 176.389 176.870 -0.294 0.000 0.978 182 L CA -1.002 53.748 54.840 -0.151 0.000 0.822 182 L CB 1.838 43.843 42.059 -0.092 0.000 1.310 182 L HN 0.300 nan 8.230 nan 0.000 0.409 183 Y N 0.508 120.619 120.300 -0.315 0.000 2.352 183 Y HA 0.574 5.125 4.550 0.001 0.000 0.326 183 Y C 0.364 175.872 175.900 -0.653 0.000 1.166 183 Y CA -0.232 57.564 58.100 -0.506 0.000 1.182 183 Y CB 2.138 40.163 38.460 -0.725 0.000 1.216 183 Y HN 0.383 nan 8.280 nan 0.000 0.474 184 T N 4.332 118.817 114.554 -0.116 0.000 2.912 184 T HA 0.677 5.028 4.350 0.000 0.000 0.299 184 T C -1.537 173.242 174.700 0.132 0.000 1.052 184 T CA -0.720 61.372 62.100 -0.013 0.000 0.996 184 T CB 1.198 70.072 68.868 0.010 0.000 1.070 184 T HN 0.509 nan 8.240 nan 0.000 0.465 185 L N 0.091 121.440 121.223 0.209 0.000 2.540 185 L HA 0.987 5.327 4.340 0.000 0.000 0.256 185 L C -0.446 176.564 176.870 0.234 0.000 1.001 185 L CA -0.839 54.143 54.840 0.236 0.000 0.843 185 L CB 1.837 44.059 42.059 0.272 0.000 1.436 185 L HN 0.634 nan 8.230 nan 0.000 0.410 186 S N -0.003 115.869 115.700 0.285 0.000 2.689 186 S HA 0.910 5.380 4.470 0.000 0.000 0.306 186 S C -0.458 174.400 174.600 0.429 0.000 1.104 186 S CA -0.329 58.058 58.200 0.311 0.000 0.973 186 S CB 1.598 64.950 63.200 0.253 0.000 1.121 186 S HN 1.182 nan 8.310 nan 0.000 0.523 187 S N 0.895 116.829 115.700 0.391 0.000 2.677 187 S HA 0.647 5.117 4.470 0.000 0.000 0.283 187 S C -0.548 174.341 174.600 0.482 0.000 1.159 187 S CA -0.509 57.925 58.200 0.389 0.000 1.001 187 S CB 0.774 64.177 63.200 0.337 0.000 1.032 187 S HN 1.224 nan 8.310 nan 0.000 0.487 188 S N 3.163 119.068 115.700 0.343 0.000 2.690 188 S HA 0.906 5.376 4.470 0.000 0.000 0.291 188 S C -0.460 174.085 174.600 -0.092 0.000 1.138 188 S CA -0.700 57.603 58.200 0.172 0.000 1.013 188 S CB 1.602 64.924 63.200 0.203 0.000 1.053 188 S HN 1.392 nan 8.310 nan 0.000 0.539 189 V N 0.729 120.418 119.914 -0.375 0.000 3.000 189 V HA 0.688 4.808 4.120 0.000 0.000 0.300 189 V C -1.504 174.337 176.094 -0.422 0.000 1.251 189 V CA -0.221 61.725 62.300 -0.590 0.000 0.972 189 V CB 2.190 33.188 31.823 -1.374 0.000 1.065 189 V HN 1.197 nan 8.190 nan 0.000 0.431 190 T N 5.373 119.751 114.554 -0.294 0.000 2.848 190 T HA 0.766 5.117 4.350 0.000 0.000 0.285 190 T C -0.581 174.011 174.700 -0.180 0.000 0.995 190 T CA -0.450 61.526 62.100 -0.208 0.000 0.970 190 T CB 1.498 70.300 68.868 -0.111 0.000 0.976 190 T HN 1.054 nan 8.240 nan 0.000 0.441 191 V N 0.667 120.487 119.914 -0.158 0.000 3.126 191 V HA 0.747 4.867 4.120 0.000 0.000 0.314 191 V C -2.939 173.136 176.094 -0.032 0.000 1.138 191 V CA -3.497 58.750 62.300 -0.087 0.000 1.034 191 V CB 1.262 33.042 31.823 -0.072 0.000 1.075 191 V HN 0.498 nan 8.190 nan 0.000 0.442 192 P HA 0.151 nan 4.420 nan 0.000 0.265 192 P C 0.848 178.189 177.300 0.069 0.000 1.193 192 P CA 0.459 63.575 63.100 0.028 0.000 0.765 192 P CB 0.782 32.500 31.700 0.030 0.000 0.823 193 S N 2.188 117.932 115.700 0.073 0.000 2.370 193 S HA -0.131 4.340 4.470 0.000 0.000 0.226 193 S C 1.337 176.008 174.600 0.118 0.000 1.033 193 S CA 1.782 60.055 58.200 0.122 0.000 1.011 193 S CB -0.774 62.480 63.200 0.090 0.000 0.852 193 S HN 0.641 nan 8.310 nan 0.000 0.457 194 S N 0.182 115.926 115.700 0.072 0.000 3.110 194 S HA 0.180 4.650 4.470 0.000 0.000 0.253 194 S C 0.745 175.381 174.600 0.061 0.000 1.074 194 S CA 0.469 58.701 58.200 0.053 0.000 1.201 194 S CB 0.079 63.300 63.200 0.034 0.000 0.889 194 S HN 0.321 nan 8.310 nan 0.000 0.490 195 S N -0.639 115.122 115.700 0.101 0.000 2.648 195 S HA 0.294 4.764 4.470 0.000 0.000 0.270 195 S C -0.788 173.933 174.600 0.203 0.000 1.034 195 S CA -0.658 57.609 58.200 0.113 0.000 1.376 195 S CB 0.219 63.472 63.200 0.090 0.000 1.227 195 S HN 0.766 nan 8.310 nan 0.000 0.676 196 W N 1.548 122.846 121.300 -0.002 0.000 3.296 196 W HA 0.517 5.177 4.660 -0.000 0.000 0.314 196 W C -2.838 173.684 176.519 0.004 0.000 1.238 196 W CA -1.547 55.800 57.345 0.003 0.000 1.193 196 W CB 1.207 30.666 29.460 -0.002 0.000 1.383 196 W HN -0.165 nan 8.180 nan 0.000 0.545 197 P HA -0.159 nan 4.420 nan 0.000 0.228 197 P C 1.516 178.507 177.300 -0.514 0.000 1.151 197 P CA 2.101 64.411 63.100 -1.317 0.000 0.770 197 P CB 0.059 31.098 31.700 -1.102 0.000 0.786 198 S N -1.544 114.018 115.700 -0.231 0.000 2.461 198 S HA -0.198 4.272 4.470 0.000 0.000 0.249 198 S C 0.724 175.299 174.600 -0.042 0.000 1.012 198 S CA 1.103 59.242 58.200 -0.101 0.000 0.982 198 S CB -0.685 62.492 63.200 -0.039 0.000 0.764 198 S HN 0.307 nan 8.310 nan 0.000 0.506 199 E N -0.040 120.163 120.200 0.004 0.000 2.321 199 E HA 0.293 4.643 4.350 0.000 0.000 0.278 199 E C -1.294 175.396 176.600 0.150 0.000 0.902 199 E CA -0.413 56.030 56.400 0.071 0.000 0.758 199 E CB 1.809 31.564 29.700 0.091 0.000 1.213 199 E HN -0.006 nan 8.360 nan 0.000 0.426 200 T N 1.899 116.527 114.554 0.125 0.000 2.849 200 T HA 0.062 4.412 4.350 0.000 0.000 0.289 200 T C -0.391 174.447 174.700 0.230 0.000 1.010 200 T CA 0.333 62.533 62.100 0.166 0.000 1.161 200 T CB -0.038 68.898 68.868 0.114 0.000 0.989 200 T HN 0.116 nan 8.240 nan 0.000 0.523 201 V N 5.400 125.503 119.914 0.316 0.000 2.376 201 V HA 0.407 4.528 4.120 0.000 0.000 0.287 201 V C 0.206 176.494 176.094 0.323 0.000 1.015 201 V CA -0.807 61.672 62.300 0.299 0.000 0.834 201 V CB 1.741 33.697 31.823 0.221 0.000 1.001 201 V HN 0.942 nan 8.190 nan 0.000 0.428 202 T N 3.473 118.203 114.554 0.294 0.000 2.841 202 T HA 0.447 4.798 4.350 0.000 0.000 0.283 202 T C -0.167 174.586 174.700 0.087 0.000 1.000 202 T CA -0.462 61.747 62.100 0.182 0.000 0.977 202 T CB 1.479 70.405 68.868 0.097 0.000 0.979 202 T HN 0.924 nan 8.240 nan 0.000 0.446 203 c N 2.677 121.144 118.600 -0.223 0.000 2.341 203 c HA 0.728 5.298 4.570 0.000 0.000 0.338 203 c C -0.217 173.613 174.090 -0.433 0.000 1.257 203 c CA -1.079 54.791 56.329 -0.764 0.000 1.883 203 c CB -0.826 40.699 42.510 -1.641 0.000 2.334 203 c HN 0.888 nan 8.230 nan 0.000 0.524 204 N N 2.711 121.170 118.700 -0.402 0.000 2.609 204 N HA 0.501 5.242 4.740 0.000 0.000 0.234 204 N C -0.636 174.730 175.510 -0.241 0.000 1.001 204 N CA -0.402 52.506 53.050 -0.236 0.000 0.926 204 N CB 1.495 39.891 38.487 -0.152 0.000 1.130 204 N HN 0.649 nan 8.380 nan 0.000 0.510 205 V N 0.888 120.673 119.914 -0.215 0.000 2.644 205 V HA 0.806 4.927 4.120 0.000 0.000 0.295 205 V C 0.196 176.209 176.094 -0.135 0.000 1.053 205 V CA -0.717 61.471 62.300 -0.186 0.000 0.987 205 V CB 1.364 33.079 31.823 -0.179 0.000 1.006 205 V HN 0.705 nan 8.190 nan 0.000 0.472 206 A N 2.687 125.431 122.820 -0.126 0.000 2.476 206 A HA 0.477 4.798 4.320 0.000 0.000 0.280 206 A C -0.802 176.739 177.584 -0.073 0.000 1.081 206 A CA -0.483 51.500 52.037 -0.090 0.000 0.753 206 A CB 0.600 19.547 19.000 -0.088 0.000 1.248 206 A HN 0.956 nan 8.150 nan 0.000 0.424 207 H N 6.127 125.094 119.070 -0.171 0.000 2.661 207 H HA 0.267 4.823 4.556 0.000 0.000 0.290 207 H C -1.826 173.431 175.328 -0.118 0.000 1.082 207 H CA -2.052 53.882 56.048 -0.191 0.000 1.234 207 H CB 1.596 31.243 29.762 -0.191 0.000 1.387 207 H HN 0.450 nan 8.280 nan 0.000 0.476 208 P HA -0.189 nan 4.420 nan 0.000 0.215 208 P C 1.370 178.454 177.300 -0.360 0.000 1.157 208 P CA 1.510 64.451 63.100 -0.265 0.000 0.868 208 P CB 0.192 31.773 31.700 -0.199 0.000 0.788 209 A N 0.769 123.205 122.820 -0.640 0.000 1.948 209 A HA -0.176 4.145 4.320 0.000 0.000 0.220 209 A C 2.192 179.621 177.584 -0.259 0.000 1.177 209 A CA 2.642 54.408 52.037 -0.451 0.000 0.636 209 A CB -1.426 17.303 19.000 -0.453 0.000 0.815 209 A HN 0.440 nan 8.150 nan 0.000 0.449 210 S N -2.183 113.359 115.700 -0.263 0.000 2.568 210 S HA 0.322 4.792 4.470 0.000 0.000 0.232 210 S C 0.514 175.103 174.600 -0.018 0.000 0.975 210 S CA 0.648 58.846 58.200 -0.003 0.000 0.949 210 S CB -0.169 63.144 63.200 0.189 0.000 0.829 210 S HN 0.801 nan 8.310 nan 0.000 0.479 211 S N 0.979 116.627 115.700 -0.087 0.000 3.581 211 S HA -0.140 4.330 4.470 0.000 0.000 0.354 211 S C 0.179 174.763 174.600 -0.027 0.000 1.059 211 S CA 1.021 59.185 58.200 -0.060 0.000 1.060 211 S CB -2.373 60.803 63.200 -0.039 0.000 0.908 211 S HN 0.771 nan 8.310 nan 0.000 0.475 212 T N 1.800 116.350 114.554 -0.006 0.000 2.867 212 T HA 0.534 4.884 4.350 0.000 0.000 0.282 212 T C 0.129 174.821 174.700 -0.014 0.000 1.000 212 T CA -0.478 61.627 62.100 0.009 0.000 1.042 212 T CB 1.397 70.293 68.868 0.047 0.000 0.973 212 T HN 0.201 nan 8.240 nan 0.000 0.465 213 K N 1.620 122.005 120.400 -0.026 0.000 2.345 213 K HA 0.699 5.019 4.320 0.000 0.000 0.255 213 K C -1.320 175.251 176.600 -0.049 0.000 0.934 213 K CA -0.697 55.563 56.287 -0.045 0.000 0.801 213 K CB 2.135 34.608 32.500 -0.045 0.000 1.137 213 K HN 0.273 nan 8.250 nan 0.000 0.424 214 V N 2.292 122.164 119.914 -0.071 0.000 2.680 214 V HA 0.275 4.395 4.120 0.000 0.000 0.309 214 V C -0.849 175.190 176.094 -0.091 0.000 1.052 214 V CA -0.759 61.497 62.300 -0.074 0.000 0.908 214 V CB 1.956 33.726 31.823 -0.088 0.000 1.001 214 V HN 0.766 nan 8.190 nan 0.000 0.431 215 D N 3.369 123.728 120.400 -0.069 0.000 2.456 215 D HA 0.233 4.873 4.640 0.000 0.000 0.287 215 D C -0.270 176.004 176.300 -0.044 0.000 1.186 215 D CA -0.583 53.376 54.000 -0.068 0.000 0.916 215 D CB 1.518 42.294 40.800 -0.040 0.000 1.029 215 D HN 0.239 nan 8.370 nan 0.000 0.498 216 K N 1.570 121.932 120.400 -0.063 0.000 2.298 216 K HA 0.146 4.466 4.320 0.000 0.000 0.280 216 K C -0.172 176.445 176.600 0.029 0.000 1.032 216 K CA -0.248 56.031 56.287 -0.013 0.000 0.958 216 K CB 0.890 33.381 32.500 -0.016 0.000 0.978 216 K HN 0.059 nan 8.250 nan 0.000 0.472 217 K N 5.310 125.760 120.400 0.083 0.000 2.358 217 K HA 0.278 4.598 4.320 0.000 0.000 0.260 217 K C -0.668 176.048 176.600 0.193 0.000 0.956 217 K CA -0.655 55.715 56.287 0.140 0.000 0.834 217 K CB 0.682 33.252 32.500 0.117 0.000 1.102 217 K HN 0.434 nan 8.250 nan 0.000 0.431 218 I N 6.344 127.077 120.570 0.272 0.000 2.389 218 I HA 0.031 4.202 4.170 0.000 0.000 0.295 218 I C 0.402 176.772 176.117 0.423 0.000 1.117 218 I CA -0.455 61.032 61.300 0.310 0.000 1.317 218 I CB -0.209 37.947 38.000 0.260 0.000 1.431 218 I HN 0.333 nan 8.210 nan 0.000 0.521 219 V N 6.955 127.047 119.914 0.296 0.000 2.461 219 V HA 0.453 4.573 4.120 0.000 0.000 0.275 219 V C -1.870 174.392 176.094 0.280 0.000 1.047 219 V CA -1.529 60.915 62.300 0.239 0.000 0.955 219 V CB 0.331 32.237 31.823 0.137 0.000 0.988 219 V HN 0.504 nan 8.190 nan 0.000 0.471 220 P HA 0.128 nan 4.420 nan 0.000 0.271 220 P C -0.526 176.858 177.300 0.139 0.000 1.233 220 P CA -0.156 63.075 63.100 0.219 0.000 0.795 220 P CB 0.433 32.075 31.700 -0.097 0.000 0.936 221 R N 0.544 121.123 120.500 0.132 0.000 2.220 221 R HA 0.537 4.877 4.340 0.000 0.000 0.340 221 R C 0.384 176.714 176.300 0.050 0.000 1.076 221 R CA -0.400 55.753 56.100 0.089 0.000 0.920 221 R CB 0.553 30.907 30.300 0.089 0.000 1.062 221 R HN 0.516 nan 8.270 nan 0.000 0.469 222 A N 0.000 122.843 122.820 0.038 0.000 2.254 222 A HA 0.000 4.320 4.320 0.000 0.000 0.244 222 A CA 0.000 52.050 52.037 0.021 0.000 0.836 222 A CB 0.000 19.009 19.000 0.015 0.000 0.831 222 A HN 0.000 nan 8.150 nan 0.000 0.486