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 1ott_1_C DATA FIRST_RESID 2 DATA SEQUENCE VRLLESGGGL VQPGGSLKLS cAASGFDYSR YWMSWVRQAP GKGLKWIGEI DATA SEQUENCE NPVSSTINYT PSLKDKFIIS RDNAKDTLYL QISKVRSEDT ALYYcARLYY DATA SEQUENCE GYGYWYFDVW GAGTTVTVSS AKTTPPSVYP LAPGSAAAAA SMVTLGcLVK DATA SEQUENCE GYFPEPVTVT WNSGSLAAGV HTFPAVLQAA LYTLSSSVTV PSSSWPSETV DATA SEQUENCE TcNVAHPASS TKVDKKIVPR A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.047 176.094 -0.078 0.000 1.182 2 V CA 0.000 62.260 62.300 -0.066 0.000 1.235 2 V CB 0.000 31.707 31.823 -0.193 0.000 1.184 3 R N 4.158 124.646 120.500 -0.020 0.000 2.744 3 R HA 0.759 5.102 4.340 0.006 0.000 0.279 3 R C -1.759 174.561 176.300 0.032 0.000 0.977 3 R CA -0.959 55.140 56.100 -0.001 0.000 0.906 3 R CB 2.486 32.802 30.300 0.028 0.000 1.197 3 R HN 0.385 nan 8.270 nan 0.000 0.463 4 L N 3.675 124.909 121.223 0.018 0.000 2.401 4 L HA 0.369 4.712 4.340 0.006 0.000 0.263 4 L C -1.378 175.519 176.870 0.046 0.000 1.004 4 L CA -0.287 54.575 54.840 0.036 0.000 0.881 4 L CB 1.585 43.643 42.059 -0.002 0.000 1.219 4 L HN 0.405 nan 8.230 nan 0.000 0.441 5 L N 5.444 126.694 121.223 0.045 0.000 2.294 5 L HA 0.496 4.840 4.340 0.006 0.000 0.283 5 L C -0.436 176.469 176.870 0.059 0.000 1.015 5 L CA -0.266 54.606 54.840 0.053 0.000 0.831 5 L CB 1.432 43.517 42.059 0.044 0.000 1.217 5 L HN 0.631 nan 8.230 nan 0.000 0.420 6 E N 3.562 123.817 120.200 0.093 0.000 2.158 6 E HA 0.408 4.761 4.350 0.006 0.000 0.271 6 E C -0.763 175.924 176.600 0.146 0.000 0.911 6 E CA -0.493 55.996 56.400 0.149 0.000 0.767 6 E CB 1.931 31.770 29.700 0.231 0.000 1.120 6 E HN 0.541 nan 8.360 nan 0.000 0.405 7 S N 2.104 117.886 115.700 0.136 0.000 2.589 7 S HA 0.763 5.237 4.470 0.006 0.000 0.272 7 S C 1.236 175.892 174.600 0.094 0.000 1.096 7 S CA 0.083 58.341 58.200 0.096 0.000 0.985 7 S CB 0.630 63.875 63.200 0.074 0.000 1.278 7 S HN 1.111 nan 8.310 nan 0.000 0.528 8 G N 0.216 109.050 108.800 0.057 0.000 2.640 8 G HA2 -0.163 3.800 3.960 0.006 0.000 0.226 8 G HA3 -0.163 3.800 3.960 0.006 0.000 0.226 8 G C 0.897 175.783 174.900 -0.024 0.000 1.222 8 G CA 0.506 45.621 45.100 0.025 0.000 0.729 8 G HN 1.583 nan 8.290 nan 0.000 0.516 9 G N 0.031 108.809 108.800 -0.037 0.000 2.939 9 G HA2 0.516 4.480 3.960 0.006 0.000 0.257 9 G HA3 0.516 4.480 3.960 0.006 0.000 0.257 9 G C 1.078 175.941 174.900 -0.061 0.000 1.259 9 G CA 1.950 46.999 45.100 -0.085 0.000 0.928 9 G HN 2.279 nan 8.290 nan 0.000 0.615 10 G N -1.778 106.981 108.800 -0.068 0.000 2.347 10 G HA2 0.406 4.370 3.960 0.006 0.000 0.224 10 G HA3 0.406 4.370 3.960 0.006 0.000 0.224 10 G C -1.518 173.366 174.900 -0.027 0.000 1.318 10 G CA -0.088 44.990 45.100 -0.037 0.000 1.016 10 G HN 1.385 nan 8.290 nan 0.000 0.469 11 L N 0.992 122.216 121.223 0.003 0.000 2.317 11 L HA 0.848 5.192 4.340 0.006 0.000 0.281 11 L C 0.141 177.024 176.870 0.022 0.000 1.024 11 L CA -0.777 54.086 54.840 0.037 0.000 0.810 11 L CB 1.573 43.688 42.059 0.092 0.000 1.240 11 L HN 1.486 nan 8.230 nan 0.000 0.427 12 V N 1.936 121.864 119.914 0.023 0.000 2.932 12 V HA 0.579 4.703 4.120 0.006 0.000 0.307 12 V C -1.012 175.088 176.094 0.011 0.000 1.147 12 V CA -0.941 61.358 62.300 -0.000 0.000 0.951 12 V CB 1.500 33.300 31.823 -0.037 0.000 1.031 12 V HN 0.835 nan 8.190 nan 0.000 0.426 13 Q N 2.726 122.525 119.800 -0.000 0.000 2.259 13 Q HA 0.566 4.909 4.340 0.006 0.000 0.249 13 Q C -2.673 173.316 176.000 -0.018 0.000 0.914 13 Q CA -1.904 53.896 55.803 -0.005 0.000 0.904 13 Q CB 0.568 29.298 28.738 -0.013 0.000 1.213 13 Q HN 0.536 nan 8.270 nan 0.000 0.428 14 P HA -0.123 nan 4.420 nan 0.000 0.264 14 P C 0.589 177.868 177.300 -0.034 0.000 1.173 14 P CA 1.710 64.795 63.100 -0.024 0.000 0.761 14 P CB 0.222 31.910 31.700 -0.021 0.000 0.794 15 G N 1.376 110.149 108.800 -0.044 0.000 2.143 15 G HA2 -0.145 3.819 3.960 0.006 0.000 0.249 15 G HA3 -0.145 3.819 3.960 0.006 0.000 0.249 15 G C 0.613 175.479 174.900 -0.056 0.000 0.981 15 G CA -0.144 44.925 45.100 -0.051 0.000 0.665 15 G HN 0.889 nan 8.290 nan 0.000 0.528 16 G N -0.998 107.768 108.800 -0.058 0.000 2.531 16 G HA2 0.697 4.660 3.960 0.006 0.000 0.281 16 G HA3 0.697 4.660 3.960 0.006 0.000 0.281 16 G C -0.199 174.652 174.900 -0.082 0.000 1.382 16 G CA 0.388 45.451 45.100 -0.062 0.000 1.045 16 G HN 1.088 nan 8.290 nan 0.000 0.533 17 S N -0.583 115.069 115.700 -0.080 0.000 2.592 17 S HA 0.462 4.935 4.470 0.006 0.000 0.275 17 S C -0.822 173.724 174.600 -0.090 0.000 1.169 17 S CA -0.560 57.583 58.200 -0.096 0.000 0.958 17 S CB 1.088 64.235 63.200 -0.088 0.000 1.095 17 S HN 0.872 nan 8.310 nan 0.000 0.471 18 L N 0.405 121.562 121.223 -0.110 0.000 2.410 18 L HA 0.713 5.057 4.340 0.006 0.000 0.270 18 L C -0.782 176.021 176.870 -0.111 0.000 0.983 18 L CA -0.810 53.967 54.840 -0.105 0.000 0.822 18 L CB 1.800 43.785 42.059 -0.124 0.000 1.285 18 L HN 0.485 nan 8.230 nan 0.000 0.409 19 K N 4.480 124.836 120.400 -0.074 0.000 2.257 19 K HA 0.480 4.804 4.320 0.006 0.000 0.270 19 K C -0.786 175.810 176.600 -0.007 0.000 1.098 19 K CA -0.538 55.723 56.287 -0.042 0.000 0.943 19 K CB 0.653 33.135 32.500 -0.029 0.000 1.316 19 K HN 0.697 nan 8.250 nan 0.000 0.447 20 L N 2.362 123.538 121.223 -0.079 0.000 2.380 20 L HA 0.160 4.503 4.340 0.006 0.000 0.273 20 L C 0.305 177.261 176.870 0.144 0.000 1.138 20 L CA -0.043 54.763 54.840 -0.056 0.000 0.832 20 L CB 1.385 43.272 42.059 -0.286 0.000 1.124 20 L HN 0.548 nan 8.230 nan 0.000 0.454 21 S N 1.167 117.010 115.700 0.237 0.000 2.607 21 S HA 0.497 4.970 4.470 0.006 0.000 0.303 21 S C -0.976 173.795 174.600 0.285 0.000 1.086 21 S CA -0.547 57.810 58.200 0.262 0.000 0.995 21 S CB 2.045 65.367 63.200 0.204 0.000 1.084 21 S HN 0.724 nan 8.310 nan 0.000 0.507 22 c N 3.050 121.724 118.600 0.124 0.000 2.571 22 c HA 0.786 5.360 4.570 0.006 0.000 0.343 22 c C -0.145 173.891 174.090 -0.090 0.000 1.082 22 c CA -0.489 55.860 56.329 0.033 0.000 1.339 22 c CB -1.008 41.444 42.510 -0.096 0.000 1.893 22 c HN 0.932 nan 8.230 nan 0.000 0.445 23 A N 4.673 127.462 122.820 -0.051 0.000 2.274 23 A HA 0.811 5.135 4.320 0.006 0.000 0.309 23 A C 0.250 177.812 177.584 -0.036 0.000 1.226 23 A CA 0.118 52.103 52.037 -0.086 0.000 0.853 23 A CB 0.653 19.627 19.000 -0.043 0.000 1.146 23 A HN 1.759 nan 8.150 nan 0.000 0.518 24 A N 2.506 125.282 122.820 -0.073 0.000 2.312 24 A HA 0.818 5.141 4.320 0.006 0.000 0.326 24 A C 0.228 177.878 177.584 0.110 0.000 1.172 24 A CA 0.114 52.221 52.037 0.116 0.000 0.821 24 A CB 0.572 19.692 19.000 0.200 0.000 1.166 24 A HN 2.017 nan 8.150 nan 0.000 0.493 25 S N 0.136 115.996 115.700 0.266 0.000 2.533 25 S HA 0.701 5.175 4.470 0.006 0.000 0.271 25 S C 0.192 174.978 174.600 0.310 0.000 1.143 25 S CA 0.070 58.389 58.200 0.198 0.000 0.891 25 S CB 1.163 64.421 63.200 0.096 0.000 1.105 25 S HN 2.603 nan 8.310 nan 0.000 0.468 26 G N 0.606 109.572 108.800 0.276 0.000 2.163 26 G HA2 0.084 4.048 3.960 0.006 0.000 0.213 26 G HA3 0.084 4.048 3.960 0.006 0.000 0.213 26 G C -0.286 174.855 174.900 0.400 0.000 0.991 26 G CA 0.421 45.671 45.100 0.250 0.000 0.653 26 G HN 2.073 nan 8.290 nan 0.000 0.518 27 F N -1.395 118.585 119.950 0.051 0.000 2.926 27 F HA 0.696 5.226 4.527 0.006 0.000 0.321 27 F C -1.220 174.664 175.800 0.140 0.000 1.168 27 F CA -2.169 55.884 58.000 0.089 0.000 0.890 27 F CB 0.405 39.446 39.000 0.068 0.000 1.357 27 F HN -0.001 nan 8.300 nan 0.000 0.468 28 D N 0.930 121.378 120.400 0.080 0.000 2.325 28 D HA 0.146 4.789 4.640 0.006 0.000 0.251 28 D C 0.601 176.786 176.300 -0.192 0.000 1.196 28 D CA 0.006 53.989 54.000 -0.029 0.000 0.866 28 D CB 0.333 41.196 40.800 0.104 0.000 1.101 28 D HN 0.537 nan 8.370 nan 0.000 0.476 29 Y N 3.236 123.279 120.300 -0.429 0.000 2.165 29 Y HA -0.157 4.396 4.550 0.005 0.000 0.286 29 Y C 1.201 177.073 175.900 -0.046 0.000 1.155 29 Y CA 1.055 58.920 58.100 -0.391 0.000 1.164 29 Y CB -0.346 37.946 38.460 -0.281 0.000 0.978 29 Y HN 0.316 nan 8.280 nan 0.000 0.513 30 S N 0.217 115.910 115.700 -0.013 0.000 2.647 30 S HA 0.025 4.498 4.470 0.006 0.000 0.251 30 S C 0.832 175.452 174.600 0.032 0.000 1.320 30 S CA 0.098 58.284 58.200 -0.023 0.000 0.968 30 S CB 0.260 63.473 63.200 0.022 0.000 1.005 30 S HN 0.360 nan 8.310 nan 0.000 0.576 31 R N -1.924 118.588 120.500 0.021 0.000 4.022 31 R HA -0.214 4.129 4.340 0.006 0.000 0.428 31 R C -0.839 175.473 176.300 0.020 0.000 1.051 31 R CA 1.593 57.701 56.100 0.014 0.000 1.502 31 R CB -2.047 28.227 30.300 -0.043 0.000 2.112 31 R HN 0.668 nan 8.270 nan 0.000 0.547 32 Y N -1.190 119.160 120.300 0.084 0.000 2.409 32 Y HA 0.337 4.890 4.550 0.005 0.000 0.339 32 Y C 0.250 176.221 175.900 0.117 0.000 1.033 32 Y CA -1.035 57.174 58.100 0.181 0.000 1.094 32 Y CB 1.160 39.696 38.460 0.126 0.000 1.210 32 Y HN -0.109 nan 8.280 nan 0.000 0.456 33 W N 5.099 126.601 121.300 0.336 0.000 2.335 33 W HA 0.448 5.112 4.660 0.006 0.000 0.307 33 W C -0.830 175.782 176.519 0.155 0.000 1.117 33 W CA -0.751 56.692 57.345 0.164 0.000 1.228 33 W CB 0.780 30.303 29.460 0.105 0.000 1.240 33 W HN 0.182 nan 8.180 nan 0.000 0.468 34 M N 3.115 122.806 119.600 0.152 0.000 2.478 34 M HA 0.488 4.971 4.480 0.006 0.000 0.327 34 M C 0.383 176.757 176.300 0.123 0.000 1.187 34 M CA -0.488 54.866 55.300 0.091 0.000 1.022 34 M CB 1.331 33.931 32.600 0.001 0.000 1.629 34 M HN 0.479 nan 8.290 nan 0.000 0.461 35 S N 0.574 116.297 115.700 0.038 0.000 2.776 35 S HA 0.826 5.299 4.470 0.006 0.000 0.292 35 S C -2.133 172.322 174.600 -0.241 0.000 1.187 35 S CA -0.789 57.480 58.200 0.115 0.000 0.834 35 S CB 1.680 65.197 63.200 0.527 0.000 1.199 35 S HN 0.672 nan 8.310 nan 0.000 0.514 36 W N -0.354 120.935 121.300 -0.020 0.000 3.032 36 W HA 0.759 5.422 4.660 0.005 0.000 0.335 36 W C -1.329 175.041 176.519 -0.249 0.000 1.154 36 W CA -0.523 56.752 57.345 -0.117 0.000 1.204 36 W CB 2.239 31.638 29.460 -0.102 0.000 1.416 36 W HN 0.633 nan 8.180 nan 0.000 0.521 37 V N 2.762 122.679 119.914 0.005 0.000 2.932 37 V HA 0.608 4.732 4.120 0.006 0.000 0.307 37 V C -0.665 175.424 176.094 -0.008 0.000 1.147 37 V CA -1.380 60.865 62.300 -0.092 0.000 0.951 37 V CB 2.242 33.921 31.823 -0.241 0.000 1.031 37 V HN 0.554 nan 8.190 nan 0.000 0.426 38 R N 3.044 123.462 120.500 -0.136 0.000 2.686 38 R HA 0.743 5.086 4.340 0.006 0.000 0.286 38 R C -1.093 175.192 176.300 -0.026 0.000 0.969 38 R CA -0.808 55.145 56.100 -0.244 0.000 0.898 38 R CB 2.435 32.222 30.300 -0.855 0.000 1.183 38 R HN 0.721 nan 8.270 nan 0.000 0.456 39 Q N 2.872 122.706 119.800 0.057 0.000 2.394 39 Q HA 0.434 4.778 4.340 0.006 0.000 0.259 39 Q C -1.088 174.958 176.000 0.077 0.000 1.021 39 Q CA -0.572 55.303 55.803 0.120 0.000 0.805 39 Q CB 1.816 30.708 28.738 0.256 0.000 1.226 39 Q HN 0.813 nan 8.270 nan 0.000 0.476 40 A N 5.592 128.454 122.820 0.071 0.000 2.450 40 A HA 0.378 4.701 4.320 0.006 0.000 0.255 40 A C -2.247 175.381 177.584 0.073 0.000 1.096 40 A CA -1.160 50.924 52.037 0.079 0.000 0.778 40 A CB -0.147 18.898 19.000 0.075 0.000 1.031 40 A HN 0.627 nan 8.150 nan 0.000 0.494 41 P HA 0.076 nan 4.420 nan 0.000 0.257 41 P C 1.251 178.584 177.300 0.054 0.000 1.162 41 P CA 2.233 65.367 63.100 0.056 0.000 0.762 41 P CB 0.332 32.064 31.700 0.054 0.000 0.753 42 G N 2.689 111.518 108.800 0.048 0.000 2.640 42 G HA2 -0.260 3.704 3.960 0.006 0.000 0.226 42 G HA3 -0.260 3.704 3.960 0.006 0.000 0.226 42 G C 0.488 175.416 174.900 0.046 0.000 1.222 42 G CA 0.036 45.163 45.100 0.044 0.000 0.729 42 G HN 0.500 nan 8.290 nan 0.000 0.516 43 K N 1.579 122.011 120.400 0.054 0.000 2.332 43 K HA 0.509 4.833 4.320 0.006 0.000 0.246 43 K C 1.431 178.068 176.600 0.061 0.000 1.066 43 K CA 0.282 56.602 56.287 0.055 0.000 0.898 43 K CB -0.413 32.122 32.500 0.059 0.000 1.192 43 K HN 0.485 nan 8.250 nan 0.000 0.509 44 G N -0.198 108.640 108.800 0.063 0.000 2.582 44 G HA2 0.436 4.400 3.960 0.006 0.000 0.232 44 G HA3 0.436 4.400 3.960 0.006 0.000 0.232 44 G C -0.570 174.386 174.900 0.093 0.000 1.458 44 G CA -0.453 44.689 45.100 0.071 0.000 1.062 44 G HN 0.220 nan 8.290 nan 0.000 0.566 45 L N -1.059 120.228 121.223 0.106 0.000 2.352 45 L HA 0.628 4.971 4.340 0.006 0.000 0.269 45 L C -0.045 176.891 176.870 0.109 0.000 1.034 45 L CA -0.482 54.438 54.840 0.134 0.000 0.806 45 L CB 1.616 43.783 42.059 0.179 0.000 1.244 45 L HN 0.382 nan 8.230 nan 0.000 0.447 46 K N 0.805 121.256 120.400 0.085 0.000 2.615 46 K HA 0.197 4.521 4.320 0.006 0.000 0.249 46 K C -1.786 174.849 176.600 0.058 0.000 0.977 46 K CA -0.529 55.805 56.287 0.078 0.000 0.833 46 K CB 1.636 34.153 32.500 0.027 0.000 1.208 46 K HN 0.516 nan 8.250 nan 0.000 0.443 47 W N 5.661 126.931 121.300 -0.051 0.000 2.251 47 W HA 0.037 4.700 4.660 0.004 0.000 0.327 47 W C 0.055 176.518 176.519 -0.093 0.000 1.361 47 W CA -0.091 57.209 57.345 -0.075 0.000 1.234 47 W CB 0.370 29.860 29.460 0.050 0.000 1.212 47 W HN 0.549 nan 8.180 nan 0.000 0.557 48 I N 4.304 124.360 120.570 -0.858 0.000 3.025 48 I HA 0.360 4.533 4.170 0.006 0.000 0.236 48 I C 1.352 176.572 176.117 -1.496 0.000 1.063 48 I CA 1.246 61.961 61.300 -0.975 0.000 1.476 48 I CB -1.365 36.208 38.000 -0.711 0.000 1.331 48 I HN 0.551 nan 8.210 nan 0.000 0.457 49 G N 0.300 108.306 108.800 -1.323 0.000 2.749 49 G HA2 0.603 4.567 3.960 0.006 0.000 0.300 49 G HA3 0.603 4.567 3.960 0.006 0.000 0.300 49 G C -1.630 173.201 174.900 -0.115 0.000 1.352 49 G CA -0.300 44.137 45.100 -1.104 0.000 0.789 49 G HN 0.313 nan 8.290 nan 0.000 0.509 50 E N -1.510 118.780 120.200 0.151 0.000 2.363 50 E HA 0.588 4.941 4.350 0.006 0.000 0.281 50 E C -1.878 174.796 176.600 0.123 0.000 0.953 50 E CA -0.888 55.722 56.400 0.351 0.000 0.778 50 E CB 2.554 32.635 29.700 0.634 0.000 1.220 50 E HN 0.644 nan 8.360 nan 0.000 0.431 51 I N 3.593 124.186 120.570 0.039 0.000 2.468 51 I HA 0.283 4.457 4.170 0.006 0.000 0.285 51 I C -0.410 175.429 176.117 -0.464 0.000 1.039 51 I CA -0.785 60.418 61.300 -0.161 0.000 1.074 51 I CB 1.124 39.095 38.000 -0.049 0.000 1.228 51 I HN 0.794 nan 8.210 nan 0.000 0.436 52 N N 7.804 125.871 118.700 -1.055 0.000 2.235 52 N HA 0.148 4.892 4.740 0.006 0.000 0.231 52 N C -2.283 172.749 175.510 -0.796 0.000 1.330 52 N CA -0.590 51.404 53.050 -1.760 0.000 0.898 52 N CB -0.080 37.180 38.487 -2.045 0.000 1.151 52 N HN 0.297 nan 8.380 nan 0.000 0.472 53 P HA -0.178 nan 4.420 nan 0.000 0.205 53 P C 1.314 178.501 177.300 -0.187 0.000 1.181 53 P CA 2.178 65.104 63.100 -0.290 0.000 0.933 53 P CB -0.254 31.349 31.700 -0.162 0.000 0.775 54 V N -2.730 117.095 119.914 -0.149 0.000 3.546 54 V HA -0.066 4.058 4.120 0.006 0.000 0.272 54 V C 0.588 176.626 176.094 -0.093 0.000 1.228 54 V CA 0.801 63.051 62.300 -0.083 0.000 1.184 54 V CB -2.239 29.552 31.823 -0.054 0.000 0.886 54 V HN 0.381 nan 8.190 nan 0.000 0.508 55 S N -0.282 115.324 115.700 -0.158 0.000 3.420 55 S HA -0.268 4.206 4.470 0.006 0.000 0.367 55 S C 0.967 175.508 174.600 -0.097 0.000 1.063 55 S CA 1.076 59.195 58.200 -0.135 0.000 1.073 55 S CB -2.859 60.317 63.200 -0.040 0.000 0.905 55 S HN 1.859 nan 8.310 nan 0.000 0.485 56 S N -1.423 114.209 115.700 -0.113 0.000 2.671 56 S HA 0.441 4.914 4.470 0.006 0.000 0.220 56 S C 0.350 174.918 174.600 -0.053 0.000 0.951 56 S CA 0.183 58.349 58.200 -0.057 0.000 0.932 56 S CB 0.037 63.214 63.200 -0.037 0.000 0.777 56 S HN 0.730 nan 8.310 nan 0.000 0.508 57 T N 1.785 116.275 114.554 -0.107 0.000 3.097 57 T HA 0.605 4.959 4.350 0.006 0.000 0.332 57 T C -1.163 173.478 174.700 -0.098 0.000 1.269 57 T CA -0.589 61.473 62.100 -0.064 0.000 1.076 57 T CB 1.498 70.353 68.868 -0.022 0.000 1.209 57 T HN 0.290 nan 8.240 nan 0.000 0.474 58 I N 3.036 123.595 120.570 -0.019 0.000 2.667 58 I HA 0.375 4.548 4.170 0.006 0.000 0.288 58 I C -1.409 174.647 176.117 -0.102 0.000 1.267 58 I CA -0.949 60.304 61.300 -0.079 0.000 1.055 58 I CB 2.158 40.128 38.000 -0.050 0.000 1.294 58 I HN 0.470 nan 8.210 nan 0.000 0.429 59 N N 4.900 123.498 118.700 -0.170 0.000 2.265 59 N HA 0.681 5.425 4.740 0.006 0.000 0.300 59 N C -1.570 173.671 175.510 -0.450 0.000 1.148 59 N CA -0.693 52.316 53.050 -0.069 0.000 0.772 59 N CB 2.161 40.802 38.487 0.258 0.000 1.434 59 N HN 0.353 nan 8.380 nan 0.000 0.481 60 Y N -1.193 119.107 120.300 -0.000 0.000 2.545 60 Y HA 0.390 4.942 4.550 0.003 0.000 0.348 60 Y C 1.070 176.855 175.900 -0.192 0.000 1.002 60 Y CA -0.927 56.985 58.100 -0.313 0.000 1.039 60 Y CB 1.043 39.406 38.460 -0.161 0.000 1.271 60 Y HN 0.390 nan 8.280 nan 0.000 0.467 61 T N 1.824 116.228 114.554 -0.250 0.000 2.724 61 T HA 0.143 4.497 4.350 0.006 0.000 0.324 61 T C -2.477 172.295 174.700 0.121 0.000 1.071 61 T CA -1.055 61.088 62.100 0.071 0.000 1.061 61 T CB 0.095 68.956 68.868 -0.011 0.000 0.990 61 T HN 0.326 nan 8.240 nan 0.000 0.543 62 P HA 0.287 nan 4.420 nan 0.000 0.263 62 P C -1.336 176.033 177.300 0.116 0.000 1.276 62 P CA 0.313 63.487 63.100 0.125 0.000 0.986 62 P CB 0.186 31.952 31.700 0.110 0.000 1.105 63 S N 2.214 117.990 115.700 0.128 0.000 2.649 63 S HA 0.330 4.803 4.470 0.006 0.000 0.274 63 S C -0.422 174.230 174.600 0.088 0.000 1.176 63 S CA -0.807 57.481 58.200 0.146 0.000 0.988 63 S CB 0.477 63.862 63.200 0.307 0.000 1.071 63 S HN 0.354 nan 8.310 nan 0.000 0.478 64 L N 2.737 123.985 121.223 0.041 0.000 2.628 64 L HA 0.147 4.491 4.340 0.006 0.000 0.292 64 L C 1.220 178.060 176.870 -0.051 0.000 1.250 64 L CA -0.021 54.817 54.840 -0.003 0.000 0.892 64 L CB 0.075 42.127 42.059 -0.012 0.000 1.138 64 L HN 0.592 nan 8.230 nan 0.000 0.502 65 K N 2.267 122.636 120.400 -0.052 0.000 4.389 65 K HA -0.348 3.975 4.320 0.006 0.000 0.336 65 K C 0.786 177.296 176.600 -0.149 0.000 0.673 65 K CA 2.682 58.922 56.287 -0.078 0.000 1.208 65 K CB -1.399 31.064 32.500 -0.062 0.000 0.819 65 K HN 1.005 nan 8.250 nan 0.000 0.767 66 D N -0.132 120.175 120.400 -0.155 0.000 2.571 66 D HA 0.087 4.731 4.640 0.006 0.000 0.239 66 D C 1.027 177.179 176.300 -0.246 0.000 1.267 66 D CA -0.076 53.802 54.000 -0.203 0.000 0.823 66 D CB 0.488 41.201 40.800 -0.145 0.000 1.056 66 D HN 0.230 nan 8.370 nan 0.000 0.494 67 K N 0.387 120.621 120.400 -0.276 0.000 2.173 67 K HA -0.111 4.213 4.320 0.006 0.000 0.207 67 K C -0.478 175.658 176.600 -0.772 0.000 1.046 67 K CA 1.172 57.165 56.287 -0.490 0.000 0.929 67 K CB -0.168 32.025 32.500 -0.512 0.000 0.720 67 K HN 0.100 nan 8.250 nan 0.000 0.453 68 F N -0.649 119.165 119.950 -0.226 0.000 2.551 68 F HA 0.492 5.021 4.527 0.004 0.000 0.316 68 F C -0.344 175.307 175.800 -0.248 0.000 1.089 68 F CA -1.050 56.840 58.000 -0.184 0.000 0.915 68 F CB 1.763 40.725 39.000 -0.063 0.000 1.186 68 F HN -0.336 nan 8.300 nan 0.000 0.456 69 I N 4.519 125.187 120.570 0.164 0.000 2.595 69 I HA 0.316 4.489 4.170 0.006 0.000 0.276 69 I C -0.923 175.365 176.117 0.285 0.000 1.109 69 I CA -0.144 61.269 61.300 0.187 0.000 1.084 69 I CB 0.987 39.021 38.000 0.056 0.000 1.206 69 I HN 0.442 nan 8.210 nan 0.000 0.486 70 I N 4.642 125.486 120.570 0.458 0.000 2.532 70 I HA 0.486 4.659 4.170 0.006 0.000 0.292 70 I C 0.540 176.819 176.117 0.269 0.000 1.014 70 I CA 0.074 61.563 61.300 0.315 0.000 1.340 70 I CB 1.641 39.795 38.000 0.257 0.000 1.422 70 I HN 0.628 nan 8.210 nan 0.000 0.528 71 S N 5.699 121.582 115.700 0.306 0.000 2.672 71 S HA 0.751 5.225 4.470 0.006 0.000 0.271 71 S C -1.117 173.696 174.600 0.354 0.000 1.171 71 S CA -1.082 57.279 58.200 0.268 0.000 0.817 71 S CB 2.603 65.939 63.200 0.226 0.000 1.150 71 S HN 0.832 nan 8.310 nan 0.000 0.478 72 R N 0.413 121.097 120.500 0.306 0.000 2.629 72 R HA 0.575 4.919 4.340 0.006 0.000 0.266 72 R C -2.512 173.954 176.300 0.276 0.000 1.051 72 R CA -0.468 55.818 56.100 0.310 0.000 0.895 72 R CB 1.505 31.981 30.300 0.294 0.000 1.246 72 R HN 0.698 nan 8.270 nan 0.000 0.459 73 D N 1.573 122.125 120.400 0.252 0.000 2.464 73 D HA 0.275 4.919 4.640 0.006 0.000 0.243 73 D C -0.110 176.241 176.300 0.085 0.000 1.104 73 D CA -0.554 53.556 54.000 0.185 0.000 0.883 73 D CB 0.949 41.893 40.800 0.241 0.000 1.050 73 D HN 0.479 nan 8.370 nan 0.000 0.524 74 N N 2.389 121.175 118.700 0.143 0.000 2.519 74 N HA -0.093 4.651 4.740 0.006 0.000 0.186 74 N C 1.406 176.948 175.510 0.052 0.000 1.062 74 N CA 0.633 53.787 53.050 0.173 0.000 0.910 74 N CB 0.105 38.723 38.487 0.218 0.000 0.958 74 N HN 0.518 nan 8.380 nan 0.000 0.445 75 A N 0.188 123.031 122.820 0.038 0.000 2.167 75 A HA 0.029 4.352 4.320 0.006 0.000 0.214 75 A C 1.591 179.168 177.584 -0.012 0.000 1.151 75 A CA 0.921 52.970 52.037 0.019 0.000 0.735 75 A CB 0.118 19.136 19.000 0.031 0.000 0.802 75 A HN 0.147 nan 8.150 nan 0.000 0.467 76 K N -0.680 119.690 120.400 -0.049 0.000 2.533 76 K HA 0.150 4.473 4.320 0.006 0.000 0.202 76 K C -0.869 175.586 176.600 -0.241 0.000 1.096 76 K CA 0.086 56.321 56.287 -0.087 0.000 1.056 76 K CB 0.620 33.110 32.500 -0.017 0.000 0.890 76 K HN 0.218 nan 8.250 nan 0.000 0.552 77 D N 1.471 121.645 120.400 -0.378 0.000 2.702 77 D HA -0.168 4.476 4.640 0.006 0.000 0.233 77 D C -0.858 174.783 176.300 -1.099 0.000 1.164 77 D CA 1.382 54.831 54.000 -0.918 0.000 0.638 77 D CB -0.900 39.590 40.800 -0.517 0.000 1.041 77 D HN 0.104 nan 8.370 nan 0.000 0.422 78 T N -0.007 114.081 114.554 -0.777 0.000 2.841 78 T HA 0.581 4.935 4.350 0.006 0.000 0.283 78 T C -0.355 174.028 174.700 -0.528 0.000 1.000 78 T CA -0.803 60.937 62.100 -0.601 0.000 0.977 78 T CB 1.991 70.570 68.868 -0.482 0.000 0.979 78 T HN 0.116 nan 8.240 nan 0.000 0.446 79 L N 3.565 124.574 121.223 -0.357 0.000 2.309 79 L HA 0.677 5.020 4.340 0.006 0.000 0.282 79 L C -1.622 175.200 176.870 -0.080 0.000 1.036 79 L CA -0.452 54.354 54.840 -0.057 0.000 0.806 79 L CB 0.440 42.540 42.059 0.069 0.000 1.220 79 L HN 0.640 nan 8.230 nan 0.000 0.429 80 Y N 4.533 125.105 120.300 0.454 0.000 2.630 80 Y HA 0.762 5.316 4.550 0.006 0.000 0.337 80 Y C -0.837 175.214 175.900 0.250 0.000 1.051 80 Y CA -0.954 57.355 58.100 0.348 0.000 1.121 80 Y CB 2.006 40.564 38.460 0.165 0.000 1.299 80 Y HN 0.584 nan 8.280 nan 0.000 0.498 81 L N 1.707 122.964 121.223 0.056 0.000 2.639 81 L HA 0.420 4.764 4.340 0.006 0.000 0.264 81 L C -1.770 175.009 176.870 -0.151 0.000 0.948 81 L CA -0.374 54.285 54.840 -0.303 0.000 0.912 81 L CB 1.900 43.200 42.059 -1.266 0.000 1.294 81 L HN 0.666 nan 8.230 nan 0.000 0.412 82 Q N 5.563 125.340 119.800 -0.039 0.000 2.293 82 Q HA 0.717 5.060 4.340 0.006 0.000 0.261 82 Q C -1.176 174.776 176.000 -0.079 0.000 0.960 82 Q CA -0.537 55.229 55.803 -0.061 0.000 0.882 82 Q CB 2.741 31.453 28.738 -0.044 0.000 1.275 82 Q HN 0.622 nan 8.270 nan 0.000 0.445 83 I N 1.716 122.201 120.570 -0.142 0.000 2.418 83 I HA 0.314 4.488 4.170 0.006 0.000 0.287 83 I C -0.092 175.889 176.117 -0.226 0.000 1.008 83 I CA -0.643 60.510 61.300 -0.245 0.000 1.104 83 I CB 1.757 39.623 38.000 -0.224 0.000 1.264 83 I HN 0.567 nan 8.210 nan 0.000 0.438 84 S N 4.141 119.686 115.700 -0.258 0.000 2.681 84 S HA 0.514 4.987 4.470 0.006 0.000 0.299 84 S C -0.030 174.455 174.600 -0.191 0.000 1.113 84 S CA -0.843 57.244 58.200 -0.189 0.000 1.013 84 S CB 1.485 64.589 63.200 -0.160 0.000 1.076 84 S HN 0.664 nan 8.310 nan 0.000 0.534 85 K N 0.204 120.523 120.400 -0.136 0.000 3.490 85 K HA -0.137 4.187 4.320 0.006 0.000 0.273 85 K C 0.297 176.824 176.600 -0.121 0.000 0.916 85 K CA 0.564 56.782 56.287 -0.114 0.000 0.718 85 K CB -2.129 30.306 32.500 -0.108 0.000 1.477 85 K HN 0.867 nan 8.250 nan 0.000 0.452 86 V N -0.888 118.957 119.914 -0.114 0.000 2.963 86 V HA 0.390 4.514 4.120 0.006 0.000 0.306 86 V C 0.615 176.675 176.094 -0.056 0.000 1.077 86 V CA -0.153 62.088 62.300 -0.098 0.000 1.124 86 V CB 1.067 32.836 31.823 -0.090 0.000 0.987 86 V HN 0.545 nan 8.190 nan 0.000 0.487 87 R N 1.965 122.446 120.500 -0.031 0.000 2.817 87 R HA 0.569 4.913 4.340 0.006 0.000 0.268 87 R C 1.151 177.464 176.300 0.021 0.000 1.027 87 R CA -0.130 55.965 56.100 -0.007 0.000 0.928 87 R CB 1.209 31.503 30.300 -0.009 0.000 1.228 87 R HN 0.794 nan 8.270 nan 0.000 0.469 88 S N 0.061 115.778 115.700 0.028 0.000 2.407 88 S HA -0.237 4.237 4.470 0.006 0.000 0.235 88 S C 1.057 175.697 174.600 0.066 0.000 1.036 88 S CA 1.819 60.047 58.200 0.048 0.000 1.013 88 S CB -0.448 62.777 63.200 0.043 0.000 0.820 88 S HN 0.727 nan 8.310 nan 0.000 0.476 89 E N 1.500 121.738 120.200 0.063 0.000 2.401 89 E HA -0.026 4.328 4.350 0.006 0.000 0.199 89 E C 0.850 177.522 176.600 0.121 0.000 1.023 89 E CA 1.093 57.542 56.400 0.082 0.000 0.859 89 E CB -0.341 29.403 29.700 0.073 0.000 0.780 89 E HN 0.637 nan 8.360 nan 0.000 0.523 90 D N -0.704 119.770 120.400 0.123 0.000 2.328 90 D HA 0.017 4.661 4.640 0.006 0.000 0.221 90 D C -0.433 175.997 176.300 0.216 0.000 1.072 90 D CA 0.307 54.425 54.000 0.196 0.000 0.850 90 D CB 0.336 41.209 40.800 0.122 0.000 0.922 90 D HN -0.081 nan 8.370 nan 0.000 0.516 91 T N 1.214 115.862 114.554 0.157 0.000 2.782 91 T HA 0.667 5.021 4.350 0.006 0.000 0.298 91 T C -0.034 174.774 174.700 0.179 0.000 0.944 91 T CA -0.295 61.889 62.100 0.141 0.000 1.001 91 T CB 0.678 69.607 68.868 0.102 0.000 0.932 91 T HN 0.095 nan 8.240 nan 0.000 0.524 92 A N 3.095 126.077 122.820 0.271 0.000 2.564 92 A HA 0.704 5.027 4.320 0.006 0.000 0.291 92 A C -1.706 176.064 177.584 0.310 0.000 1.102 92 A CA -0.883 51.297 52.037 0.238 0.000 0.660 92 A CB 0.791 19.896 19.000 0.175 0.000 1.283 92 A HN 0.583 nan 8.150 nan 0.000 0.430 93 L N 0.810 122.117 121.223 0.141 0.000 2.319 93 L HA 0.551 4.894 4.340 0.006 0.000 0.280 93 L C -1.277 175.617 176.870 0.040 0.000 1.099 93 L CA 0.123 54.978 54.840 0.024 0.000 0.828 93 L CB -0.354 41.591 42.059 -0.190 0.000 1.150 93 L HN 0.515 nan 8.230 nan 0.000 0.442 94 Y N 5.487 125.705 120.300 -0.138 0.000 2.369 94 Y HA 0.401 4.954 4.550 0.005 0.000 0.337 94 Y C -0.840 175.139 175.900 0.131 0.000 0.961 94 Y CA -0.667 57.465 58.100 0.053 0.000 1.186 94 Y CB 0.889 39.424 38.460 0.126 0.000 1.139 94 Y HN 0.484 nan 8.280 nan 0.000 0.494 95 Y N 2.112 122.602 120.300 0.317 0.000 2.361 95 Y HA 0.465 5.018 4.550 0.005 0.000 0.332 95 Y C 0.228 176.076 175.900 -0.086 0.000 1.101 95 Y CA -1.462 56.735 58.100 0.162 0.000 1.137 95 Y CB 1.082 39.638 38.460 0.161 0.000 1.207 95 Y HN 0.579 nan 8.280 nan 0.000 0.463 96 c N 1.022 119.506 118.600 -0.193 0.000 2.303 96 c HA 0.987 5.561 4.570 0.006 0.000 0.326 96 c C 0.229 174.064 174.090 -0.424 0.000 1.285 96 c CA -0.839 55.054 56.329 -0.727 0.000 1.675 96 c CB -0.376 41.430 42.510 -1.173 0.000 2.289 96 c HN 0.986 nan 8.230 nan 0.000 0.512 97 A N 3.718 126.271 122.820 -0.445 0.000 2.313 97 A HA 0.909 5.233 4.320 0.006 0.000 0.323 97 A C -0.363 177.142 177.584 -0.133 0.000 1.133 97 A CA -0.814 50.993 52.037 -0.384 0.000 0.847 97 A CB 1.060 19.661 19.000 -0.666 0.000 1.308 97 A HN 0.986 nan 8.150 nan 0.000 0.475 98 R N 0.963 121.427 120.500 -0.059 0.000 2.393 98 R HA 0.586 4.929 4.340 0.006 0.000 0.310 98 R C -1.683 174.764 176.300 0.245 0.000 0.968 98 R CA -0.399 55.724 56.100 0.037 0.000 0.867 98 R CB 0.607 30.788 30.300 -0.197 0.000 1.124 98 R HN 0.698 nan 8.270 nan 0.000 0.450 99 L N 5.005 126.490 121.223 0.437 0.000 2.295 99 L HA 0.499 4.843 4.340 0.006 0.000 0.285 99 L C -0.779 176.462 176.870 0.618 0.000 1.035 99 L CA -0.635 54.526 54.840 0.535 0.000 0.806 99 L CB 1.173 43.565 42.059 0.555 0.000 1.214 99 L HN 0.664 nan 8.230 nan 0.000 0.426 100 Y N 2.686 123.060 120.300 0.124 0.000 2.896 100 Y HA 0.593 5.147 4.550 0.007 0.000 0.317 100 Y C -1.153 173.926 175.900 -1.368 0.000 1.444 100 Y CA -0.818 56.973 58.100 -0.516 0.000 1.084 100 Y CB 2.023 40.356 38.460 -0.210 0.000 1.382 100 Y HN 0.452 nan 8.280 nan 0.000 0.471 101 Y N -1.493 117.822 120.300 -1.641 0.000 2.705 101 Y HA 0.777 5.330 4.550 0.006 0.000 0.332 101 Y C -0.145 175.367 175.900 -0.647 0.000 1.221 101 Y CA -0.708 56.487 58.100 -1.508 0.000 1.059 101 Y CB 0.972 38.461 38.460 -1.617 0.000 1.298 101 Y HN 0.628 nan 8.280 nan 0.000 0.459 102 G N -0.205 108.444 108.800 -0.252 0.000 2.601 102 G HA2 0.053 4.016 3.960 0.006 0.000 0.214 102 G HA3 0.053 4.016 3.960 0.006 0.000 0.214 102 G C 0.084 174.964 174.900 -0.032 0.000 2.067 102 G CA -0.117 44.902 45.100 -0.136 0.000 0.774 102 G HN 0.620 nan 8.290 nan 0.000 0.729 103 Y N 1.071 121.373 120.300 0.002 0.000 2.352 103 Y HA 0.210 4.763 4.550 0.005 0.000 0.292 103 Y C 2.334 178.216 175.900 -0.029 0.000 1.136 103 Y CA 0.944 59.019 58.100 -0.043 0.000 1.227 103 Y CB 0.155 38.527 38.460 -0.147 0.000 0.991 103 Y HN 0.507 nan 8.280 nan 0.000 0.545 104 G N -3.303 105.579 108.800 0.138 0.000 2.902 104 G HA2 -0.179 3.784 3.960 0.006 0.000 0.215 104 G HA3 -0.179 3.784 3.960 0.006 0.000 0.215 104 G C -0.299 174.738 174.900 0.228 0.000 0.976 104 G CA -0.613 44.479 45.100 -0.012 0.000 0.794 104 G HN 0.087 nan 8.290 nan 0.000 0.557 105 Y N 1.714 122.009 120.300 -0.008 0.000 2.767 105 Y HA 0.476 5.030 4.550 0.007 0.000 0.354 105 Y C 0.714 176.630 175.900 0.026 0.000 1.292 105 Y CA -2.232 55.890 58.100 0.036 0.000 1.749 105 Y CB -1.273 37.212 38.460 0.041 0.000 1.841 105 Y HN 0.227 nan 8.280 nan 0.000 0.454 106 W N 1.581 122.771 121.300 -0.182 0.000 2.850 106 W HA -0.131 4.534 4.660 0.009 0.000 0.294 106 W C 0.220 176.557 176.519 -0.303 0.000 0.872 106 W CA 0.397 57.536 57.345 -0.344 0.000 1.109 106 W CB -0.512 28.677 29.460 -0.453 0.000 1.103 106 W HN 0.399 nan 8.180 nan 0.000 0.514 107 Y N -0.831 119.467 120.300 -0.004 0.000 2.665 107 Y HA 0.706 5.260 4.550 0.006 0.000 0.336 107 Y C -0.947 174.820 175.900 -0.221 0.000 1.085 107 Y CA -3.756 54.269 58.100 -0.127 0.000 1.096 107 Y CB 0.240 38.713 38.460 0.021 0.000 1.301 107 Y HN 0.203 nan 8.280 nan 0.000 0.493 108 F N 2.177 122.419 119.950 0.487 0.000 2.377 108 F HA 0.223 4.752 4.527 0.005 0.000 0.360 108 F C 1.124 177.152 175.800 0.380 0.000 1.147 108 F CA -0.283 57.898 58.000 0.302 0.000 1.170 108 F CB 0.447 39.525 39.000 0.129 0.000 1.339 108 F HN 0.720 nan 8.300 nan 0.000 0.552 109 D N 2.306 122.999 120.400 0.488 0.000 2.119 109 D HA -0.130 4.514 4.640 0.006 0.000 0.199 109 D C 0.091 176.516 176.300 0.208 0.000 0.987 109 D CA 1.526 55.706 54.000 0.300 0.000 0.858 109 D CB 0.265 41.312 40.800 0.413 0.000 1.008 109 D HN 0.092 nan 8.370 nan 0.000 0.450 110 V N 1.023 121.007 119.914 0.117 0.000 2.378 110 V HA 0.301 4.424 4.120 0.006 0.000 0.288 110 V C -0.427 175.722 176.094 0.092 0.000 1.016 110 V CA -0.935 61.416 62.300 0.086 0.000 0.840 110 V CB 0.960 32.702 31.823 -0.135 0.000 0.994 110 V HN 0.218 nan 8.190 nan 0.000 0.431 111 W N 2.687 123.936 121.300 -0.086 0.000 1.870 111 W HA 0.725 5.390 4.660 0.008 0.000 0.428 111 W C 0.922 177.414 176.519 -0.046 0.000 1.853 111 W CA 0.103 57.396 57.345 -0.088 0.000 2.054 111 W CB 0.360 29.703 29.460 -0.196 0.000 1.431 111 W HN 0.694 nan 8.180 nan 0.000 0.739 112 G N -1.493 107.483 108.800 0.293 0.000 2.680 112 G HA2 0.523 4.487 3.960 0.006 0.000 0.290 112 G HA3 0.523 4.487 3.960 0.006 0.000 0.290 112 G C 0.071 175.194 174.900 0.371 0.000 1.355 112 G CA -0.262 44.979 45.100 0.234 0.000 0.903 112 G HN 0.625 nan 8.290 nan 0.000 0.474 113 A N -0.792 122.178 122.820 0.250 0.000 1.908 113 A HA 0.456 4.779 4.320 0.006 0.000 0.218 113 A C 1.716 179.448 177.584 0.246 0.000 1.181 113 A CA 2.200 54.381 52.037 0.240 0.000 0.627 113 A CB -1.037 18.039 19.000 0.127 0.000 0.818 113 A HN 2.775 nan 8.150 nan 0.000 0.445 114 G N -1.830 107.078 108.800 0.179 0.000 2.777 114 G HA2 0.174 4.138 3.960 0.006 0.000 0.686 114 G HA3 0.174 4.138 3.960 0.006 0.000 0.686 114 G C -0.235 174.667 174.900 0.004 0.000 1.177 114 G CA -0.262 44.845 45.100 0.012 0.000 0.775 114 G HN 1.335 nan 8.290 nan 0.000 0.613 115 T N 0.131 114.723 114.554 0.064 0.000 2.829 115 T HA 0.724 5.077 4.350 0.006 0.000 0.282 115 T C 0.553 175.262 174.700 0.014 0.000 0.990 115 T CA -0.119 62.004 62.100 0.039 0.000 1.028 115 T CB 1.846 70.746 68.868 0.055 0.000 0.951 115 T HN 0.828 nan 8.240 nan 0.000 0.460 116 T N 2.116 116.661 114.554 -0.015 0.000 2.910 116 T HA 0.509 4.863 4.350 0.006 0.000 0.293 116 T C -0.259 174.410 174.700 -0.052 0.000 1.015 116 T CA -0.562 61.529 62.100 -0.014 0.000 1.094 116 T CB 0.903 69.755 68.868 -0.028 0.000 0.968 116 T HN 0.557 nan 8.240 nan 0.000 0.521 117 V N 3.238 123.122 119.914 -0.049 0.000 2.488 117 V HA 0.328 4.452 4.120 0.006 0.000 0.293 117 V C -0.115 175.963 176.094 -0.028 0.000 1.027 117 V CA -0.821 61.415 62.300 -0.106 0.000 0.862 117 V CB 1.898 33.538 31.823 -0.304 0.000 1.008 117 V HN 1.027 nan 8.190 nan 0.000 0.428 118 T N 4.271 118.818 114.554 -0.011 0.000 2.795 118 T HA 0.529 4.882 4.350 0.006 0.000 0.282 118 T C -0.165 174.564 174.700 0.050 0.000 0.980 118 T CA -0.420 61.702 62.100 0.036 0.000 1.012 118 T CB 1.755 70.642 68.868 0.031 0.000 0.936 118 T HN 0.281 nan 8.240 nan 0.000 0.457 119 V N 3.256 123.209 119.914 0.064 0.000 2.257 119 V HA 0.567 4.690 4.120 0.006 0.000 0.269 119 V C 0.073 176.213 176.094 0.076 0.000 1.040 119 V CA -0.317 62.012 62.300 0.049 0.000 0.813 119 V CB 0.711 32.548 31.823 0.024 0.000 1.065 119 V HN 0.936 nan 8.190 nan 0.000 0.457 120 S N 2.298 118.059 115.700 0.101 0.000 2.627 120 S HA 0.543 5.016 4.470 0.006 0.000 0.283 120 S C 0.999 175.608 174.600 0.015 0.000 1.127 120 S CA -0.235 58.017 58.200 0.086 0.000 0.863 120 S CB 2.491 65.827 63.200 0.227 0.000 1.121 120 S HN 0.501 nan 8.310 nan 0.000 0.479 121 S N 1.456 117.123 115.700 -0.054 0.000 2.371 121 S HA 0.272 4.746 4.470 0.006 0.000 0.221 121 S C 1.028 175.536 174.600 -0.152 0.000 1.036 121 S CA 0.598 58.747 58.200 -0.085 0.000 0.965 121 S CB -0.554 62.591 63.200 -0.091 0.000 0.845 121 S HN 1.030 nan 8.310 nan 0.000 0.475 122 A N 2.659 125.302 122.820 -0.295 0.000 2.632 122 A HA 0.060 4.384 4.320 0.006 0.000 0.229 122 A C 0.336 177.659 177.584 -0.434 0.000 1.047 122 A CA 0.567 52.287 52.037 -0.528 0.000 0.754 122 A CB 0.107 18.461 19.000 -1.077 0.000 0.969 122 A HN 0.209 nan 8.150 nan 0.000 0.509 123 K N 1.529 121.724 120.400 -0.342 0.000 2.130 123 K HA 0.360 4.684 4.320 0.006 0.000 0.268 123 K C 0.569 177.171 176.600 0.004 0.000 0.983 123 K CA -0.281 55.933 56.287 -0.122 0.000 0.893 123 K CB 1.057 33.506 32.500 -0.085 0.000 1.066 123 K HN 0.786 nan 8.250 nan 0.000 0.450 124 T N 1.480 116.125 114.554 0.152 0.000 2.709 124 T HA 0.055 4.409 4.350 0.006 0.000 0.345 124 T C -0.007 174.772 174.700 0.132 0.000 1.086 124 T CA 0.408 62.653 62.100 0.242 0.000 1.084 124 T CB 0.178 69.139 68.868 0.155 0.000 1.000 124 T HN 0.552 nan 8.240 nan 0.000 0.549 125 T N 2.799 117.406 114.554 0.089 0.000 3.933 125 T HA 0.310 4.664 4.350 0.006 0.000 0.379 125 T C -2.828 171.812 174.700 -0.100 0.000 1.232 125 T CA -0.874 61.240 62.100 0.023 0.000 1.122 125 T CB 1.863 70.786 68.868 0.091 0.000 1.239 125 T HN 0.344 nan 8.240 nan 0.000 0.475 126 P HA 0.406 nan 4.420 nan 0.000 0.274 126 P C -2.841 174.441 177.300 -0.030 0.000 1.260 126 P CA -1.259 61.727 63.100 -0.191 0.000 0.793 126 P CB -0.031 31.608 31.700 -0.101 0.000 1.048 127 P HA 0.261 nan 4.420 nan 0.000 0.292 127 P C -0.933 176.343 177.300 -0.039 0.000 1.308 127 P CA -0.731 62.412 63.100 0.071 0.000 0.933 127 P CB 1.545 33.245 31.700 -0.000 0.000 1.217 128 S N 0.349 115.989 115.700 -0.100 0.000 2.437 128 S HA 0.405 4.878 4.470 0.006 0.000 0.305 128 S C -0.179 174.108 174.600 -0.522 0.000 1.109 128 S CA -0.517 57.533 58.200 -0.249 0.000 1.099 128 S CB 0.416 63.478 63.200 -0.230 0.000 1.004 128 S HN 0.164 nan 8.310 nan 0.000 0.475 129 V N 5.496 125.183 119.914 -0.379 0.000 2.347 129 V HA 0.435 4.558 4.120 0.006 0.000 0.280 129 V C -1.254 174.740 176.094 -0.167 0.000 1.021 129 V CA -0.710 61.401 62.300 -0.316 0.000 0.847 129 V CB 0.100 31.829 31.823 -0.157 0.000 0.990 129 V HN 0.712 nan 8.190 nan 0.000 0.444 130 Y N 5.991 126.303 120.300 0.019 0.000 2.377 130 Y HA 0.552 5.106 4.550 0.006 0.000 0.339 130 Y C -2.214 173.708 175.900 0.036 0.000 1.011 130 Y CA -3.792 54.325 58.100 0.029 0.000 1.093 130 Y CB 1.647 40.128 38.460 0.035 0.000 1.201 130 Y HN 0.414 nan 8.280 nan 0.000 0.455 131 P HA 0.203 nan 4.420 nan 0.000 0.281 131 P C -0.642 176.742 177.300 0.139 0.000 1.252 131 P CA -0.089 63.103 63.100 0.154 0.000 0.778 131 P CB 1.310 33.097 31.700 0.144 0.000 0.895 132 L N 2.998 124.295 121.223 0.123 0.000 2.475 132 L HA 0.416 4.760 4.340 0.006 0.000 0.253 132 L C 0.885 177.767 176.870 0.020 0.000 1.137 132 L CA -0.565 54.323 54.840 0.080 0.000 1.058 132 L CB 0.293 42.401 42.059 0.082 0.000 1.382 132 L HN 0.374 nan 8.230 nan 0.000 0.416 133 A N 2.837 125.678 122.820 0.036 0.000 2.302 133 A HA 0.729 5.052 4.320 0.006 0.000 0.285 133 A C -2.264 175.330 177.584 0.016 0.000 1.105 133 A CA -1.270 50.769 52.037 0.003 0.000 0.816 133 A CB 0.087 19.179 19.000 0.155 0.000 1.067 133 A HN 0.307 nan 8.150 nan 0.000 0.489 134 P HA 0.251 nan 4.420 nan 0.000 0.269 134 P C 0.774 178.124 177.300 0.083 0.000 1.209 134 P CA 0.391 63.512 63.100 0.034 0.000 0.776 134 P CB 0.520 32.251 31.700 0.052 0.000 0.876 135 G N 0.755 109.590 108.800 0.057 0.000 2.661 135 G HA2 -0.019 3.945 3.960 0.006 0.000 0.272 135 G HA3 -0.019 3.945 3.960 0.006 0.000 0.272 135 G C 1.056 175.996 174.900 0.068 0.000 1.296 135 G CA -0.232 44.901 45.100 0.056 0.000 0.998 135 G HN 0.425 nan 8.290 nan 0.000 0.553 136 S N -0.027 115.704 115.700 0.052 0.000 2.406 136 S HA 0.021 4.495 4.470 0.006 0.000 0.228 136 S C 2.076 176.701 174.600 0.043 0.000 1.020 136 S CA 0.886 59.115 58.200 0.048 0.000 0.965 136 S CB -0.010 63.210 63.200 0.034 0.000 0.798 136 S HN 0.856 nan 8.310 nan 0.000 0.488 137 A N 1.276 124.118 122.820 0.037 0.000 2.648 137 A HA 0.651 4.975 4.320 0.006 0.000 0.269 137 A C 0.654 178.261 177.584 0.038 0.000 1.392 137 A CA -0.304 51.752 52.037 0.032 0.000 1.019 137 A CB -0.708 18.306 19.000 0.024 0.000 1.009 137 A HN 0.359 nan 8.150 nan 0.000 0.565 138 A N 0.611 123.463 122.820 0.053 0.000 2.476 138 A HA 0.467 4.790 4.320 0.006 0.000 0.275 138 A C 0.991 178.608 177.584 0.055 0.000 1.133 138 A CA 0.408 52.484 52.037 0.065 0.000 0.797 138 A CB -0.335 18.732 19.000 0.111 0.000 1.081 138 A HN 1.379 nan 8.150 nan 0.000 0.510 139 A N 3.787 126.632 122.820 0.041 0.000 3.051 139 A HA 0.485 4.808 4.320 0.006 0.000 0.257 139 A C 1.140 178.748 177.584 0.039 0.000 1.785 139 A CA 0.283 52.340 52.037 0.033 0.000 1.420 139 A CB -1.175 17.839 19.000 0.022 0.000 1.063 139 A HN 2.000 nan 8.150 nan 0.000 0.630 140 A N 0.930 123.783 122.820 0.055 0.000 2.625 140 A HA 0.365 4.689 4.320 0.006 0.000 0.289 140 A C 1.120 178.731 177.584 0.045 0.000 1.411 140 A CA 0.810 52.887 52.037 0.067 0.000 1.035 140 A CB -1.050 17.993 19.000 0.072 0.000 0.992 140 A HN 1.421 nan 8.150 nan 0.000 0.580 141 A N 2.126 124.968 122.820 0.037 0.000 2.621 141 A HA 0.623 4.947 4.320 0.006 0.000 0.267 141 A C 1.879 179.477 177.584 0.023 0.000 1.506 141 A CA 0.331 52.382 52.037 0.023 0.000 0.873 141 A CB -0.540 18.468 19.000 0.014 0.000 1.577 141 A HN 1.524 nan 8.150 nan 0.000 0.536 142 S N -0.680 115.028 115.700 0.013 0.000 2.359 142 S HA -0.100 4.374 4.470 0.006 0.000 0.223 142 S C 0.806 175.412 174.600 0.011 0.000 1.039 142 S CA 1.386 59.592 58.200 0.010 0.000 1.042 142 S CB -0.464 62.737 63.200 0.002 0.000 0.915 142 S HN 0.504 nan 8.310 nan 0.000 0.439 143 M N 1.278 120.879 119.600 0.001 0.000 2.472 143 M HA 0.616 5.099 4.480 0.006 0.000 0.331 143 M C -0.837 175.458 176.300 -0.009 0.000 1.170 143 M CA -0.933 54.360 55.300 -0.012 0.000 1.009 143 M CB 1.640 34.218 32.600 -0.036 0.000 1.672 143 M HN 0.140 nan 8.290 nan 0.000 0.453 144 V N 2.600 122.503 119.914 -0.018 0.000 2.444 144 V HA 0.480 4.604 4.120 0.006 0.000 0.294 144 V C -0.599 175.398 176.094 -0.161 0.000 1.022 144 V CA -0.190 62.089 62.300 -0.036 0.000 0.850 144 V CB 1.903 33.780 31.823 0.089 0.000 0.992 144 V HN 0.931 nan 8.190 nan 0.000 0.426 145 T N 8.757 123.207 114.554 -0.174 0.000 2.728 145 T HA 0.518 4.871 4.350 0.006 0.000 0.296 145 T C 0.131 174.650 174.700 -0.302 0.000 0.940 145 T CA 0.032 61.998 62.100 -0.224 0.000 1.013 145 T CB 0.513 69.292 68.868 -0.147 0.000 0.912 145 T HN 0.503 nan 8.240 nan 0.000 0.484 146 L N 1.918 122.901 121.223 -0.400 0.000 2.664 146 L HA 0.956 5.299 4.340 0.006 0.000 0.253 146 L C 0.811 177.555 176.870 -0.210 0.000 1.293 146 L CA -1.072 53.514 54.840 -0.423 0.000 1.280 146 L CB 0.980 42.654 42.059 -0.641 0.000 1.993 146 L HN 0.829 nan 8.230 nan 0.000 0.577 147 G N -0.609 108.188 108.800 -0.005 0.000 2.321 147 G HA2 0.280 4.243 3.960 0.006 0.000 0.339 147 G HA3 0.280 4.243 3.960 0.006 0.000 0.339 147 G C -1.556 173.570 174.900 0.377 0.000 1.518 147 G CA -0.394 44.909 45.100 0.339 0.000 0.994 147 G HN 0.930 nan 8.290 nan 0.000 0.668 148 c N 0.449 119.265 118.600 0.360 0.000 2.609 148 c HA 0.858 5.432 4.570 0.006 0.000 0.313 148 c C -0.279 173.865 174.090 0.091 0.000 1.175 148 c CA -1.263 55.157 56.329 0.151 0.000 1.434 148 c CB 0.847 43.361 42.510 0.007 0.000 2.005 148 c HN 1.469 nan 8.230 nan 0.000 0.471 149 L N 4.012 125.282 121.223 0.077 0.000 2.305 149 L HA 0.717 5.060 4.340 0.006 0.000 0.281 149 L C -0.294 176.537 176.870 -0.065 0.000 1.085 149 L CA -0.172 54.694 54.840 0.044 0.000 0.813 149 L CB 1.358 43.474 42.059 0.096 0.000 1.157 149 L HN 0.719 nan 8.230 nan 0.000 0.436 150 V N 6.289 126.178 119.914 -0.041 0.000 2.305 150 V HA 0.416 4.540 4.120 0.006 0.000 0.275 150 V C -0.033 176.097 176.094 0.060 0.000 1.020 150 V CA -0.692 61.558 62.300 -0.084 0.000 0.811 150 V CB 0.599 32.348 31.823 -0.123 0.000 1.031 150 V HN 0.889 nan 8.190 nan 0.000 0.439 151 K N 2.198 122.599 120.400 0.002 0.000 2.306 151 K HA 0.843 5.166 4.320 0.006 0.000 0.236 151 K C 0.498 177.207 176.600 0.181 0.000 1.013 151 K CA -0.195 56.175 56.287 0.139 0.000 0.857 151 K CB 2.014 34.558 32.500 0.074 0.000 1.214 151 K HN 0.890 nan 8.250 nan 0.000 0.449 152 G N 1.422 110.325 108.800 0.172 0.000 2.367 152 G HA2 -0.244 3.719 3.960 0.006 0.000 0.295 152 G HA3 -0.244 3.719 3.960 0.006 0.000 0.295 152 G C -0.859 174.167 174.900 0.210 0.000 1.019 152 G CA 0.966 46.144 45.100 0.129 0.000 1.224 152 G HN 0.814 nan 8.290 nan 0.000 0.510 153 Y N -1.894 118.507 120.300 0.168 0.000 2.644 153 Y HA 0.874 5.427 4.550 0.006 0.000 0.338 153 Y C -0.765 175.380 175.900 0.409 0.000 1.119 153 Y CA -2.841 55.389 58.100 0.216 0.000 1.060 153 Y CB 1.428 40.047 38.460 0.265 0.000 1.294 153 Y HN 0.691 nan 8.280 nan 0.000 0.472 154 F N 2.362 122.479 119.950 0.278 0.000 2.680 154 F HA 0.611 5.141 4.527 0.005 0.000 0.315 154 F C -3.173 172.851 175.800 0.373 0.000 1.099 154 F CA -1.514 56.623 58.000 0.228 0.000 1.033 154 F CB 2.286 41.265 39.000 -0.034 0.000 1.285 154 F HN 0.472 nan 8.300 nan 0.000 0.457 155 P HA 0.286 nan 4.420 nan 0.000 0.307 155 P C -1.085 176.174 177.300 -0.067 0.000 1.307 155 P CA -0.316 62.397 63.100 -0.645 0.000 0.814 155 P CB 1.299 32.578 31.700 -0.702 0.000 1.311 156 E N 0.444 120.544 120.200 -0.167 0.000 2.418 156 E HA 0.186 4.540 4.350 0.006 0.000 0.261 156 E C -1.693 174.795 176.600 -0.187 0.000 1.070 156 E CA -0.538 55.733 56.400 -0.214 0.000 0.931 156 E CB -0.327 29.160 29.700 -0.356 0.000 0.954 156 E HN 0.454 nan 8.360 nan 0.000 0.439 157 P HA 0.415 nan 4.420 nan 0.000 0.310 157 P C -1.157 175.933 177.300 -0.349 0.000 1.259 157 P CA -0.633 62.337 63.100 -0.217 0.000 0.928 157 P CB 1.522 33.116 31.700 -0.176 0.000 1.372 158 V N -3.280 116.441 119.914 -0.321 0.000 2.769 158 V HA 0.821 4.944 4.120 0.006 0.000 0.312 158 V C -0.185 175.764 176.094 -0.241 0.000 1.061 158 V CA -0.711 61.349 62.300 -0.400 0.000 0.931 158 V CB 1.131 32.595 31.823 -0.598 0.000 1.010 158 V HN 0.762 nan 8.190 nan 0.000 0.433 159 T N 0.477 114.908 114.554 -0.205 0.000 2.842 159 T HA 0.709 5.063 4.350 0.006 0.000 0.308 159 T C -0.599 174.006 174.700 -0.158 0.000 1.041 159 T CA -0.541 61.471 62.100 -0.148 0.000 0.964 159 T CB 0.838 69.637 68.868 -0.115 0.000 0.972 159 T HN 0.807 nan 8.240 nan 0.000 0.460 160 V N 4.797 124.619 119.914 -0.153 0.000 2.398 160 V HA 0.733 4.856 4.120 0.006 0.000 0.286 160 V C 0.843 176.824 176.094 -0.189 0.000 1.026 160 V CA -0.544 61.626 62.300 -0.215 0.000 0.868 160 V CB 1.022 32.715 31.823 -0.217 0.000 0.982 160 V HN 1.175 nan 8.190 nan 0.000 0.443 161 T N 0.711 115.111 114.554 -0.256 0.000 2.858 161 T HA 0.760 5.114 4.350 0.006 0.000 0.285 161 T C -1.425 173.119 174.700 -0.260 0.000 1.052 161 T CA -0.762 61.266 62.100 -0.120 0.000 1.009 161 T CB 1.944 70.788 68.868 -0.040 0.000 1.241 161 T HN 0.444 nan 8.240 nan 0.000 0.542 162 W N 0.490 121.787 121.300 -0.005 0.000 2.785 162 W HA 0.560 5.224 4.660 0.006 0.000 0.333 162 W C 0.279 176.803 176.519 0.008 0.000 1.062 162 W CA -0.618 56.727 57.345 0.001 0.000 1.233 162 W CB 1.014 30.473 29.460 -0.001 0.000 1.413 162 W HN 0.826 nan 8.180 nan 0.000 0.489 163 N N 1.477 120.328 118.700 0.253 0.000 2.661 163 N HA -0.273 4.471 4.740 0.006 0.000 0.249 163 N C 0.165 175.735 175.510 0.099 0.000 1.142 163 N CA 1.930 55.075 53.050 0.158 0.000 0.727 163 N CB -1.411 37.173 38.487 0.162 0.000 1.099 163 N HN 0.587 nan 8.380 nan 0.000 0.558 164 S N -3.844 111.901 115.700 0.074 0.000 3.391 164 S HA -0.077 4.396 4.470 0.006 0.000 0.283 164 S C 1.238 175.867 174.600 0.048 0.000 1.272 164 S CA 1.395 59.618 58.200 0.038 0.000 0.912 164 S CB -1.593 61.625 63.200 0.029 0.000 1.109 164 S HN 1.493 nan 8.310 nan 0.000 0.648 165 G N 0.556 109.406 108.800 0.083 0.000 2.284 165 G HA2 -0.337 3.627 3.960 0.006 0.000 0.230 165 G HA3 -0.337 3.627 3.960 0.006 0.000 0.230 165 G C 1.029 175.976 174.900 0.078 0.000 1.021 165 G CA 0.911 46.059 45.100 0.079 0.000 0.619 165 G HN 1.822 nan 8.290 nan 0.000 0.510 166 S N -0.603 115.140 115.700 0.072 0.000 2.488 166 S HA 0.168 4.642 4.470 0.006 0.000 0.246 166 S C 1.016 175.654 174.600 0.065 0.000 0.992 166 S CA 1.678 59.914 58.200 0.060 0.000 0.963 166 S CB 0.111 63.346 63.200 0.058 0.000 0.754 166 S HN 1.472 nan 8.310 nan 0.000 0.519 167 L N 0.446 121.724 121.223 0.092 0.000 2.457 167 L HA 0.790 5.134 4.340 0.006 0.000 0.252 167 L C 0.427 177.339 176.870 0.070 0.000 1.132 167 L CA -0.450 54.431 54.840 0.068 0.000 0.938 167 L CB 0.456 42.562 42.059 0.077 0.000 1.246 167 L HN 0.074 nan 8.230 nan 0.000 0.476 168 A N 3.151 125.998 122.820 0.044 0.000 2.197 168 A HA 0.717 5.040 4.320 0.006 0.000 0.210 168 A C 1.032 178.624 177.584 0.012 0.000 1.180 168 A CA 0.530 52.594 52.037 0.045 0.000 0.846 168 A CB 0.074 19.098 19.000 0.040 0.000 0.884 168 A HN 0.706 nan 8.150 nan 0.000 0.487 169 A N -0.506 122.307 122.820 -0.012 0.000 2.276 169 A HA 0.519 4.842 4.320 0.006 0.000 0.300 169 A C 1.180 178.725 177.584 -0.064 0.000 1.235 169 A CA 0.251 52.272 52.037 -0.026 0.000 0.867 169 A CB -0.473 18.513 19.000 -0.024 0.000 1.137 169 A HN 1.813 nan 8.150 nan 0.000 0.527 170 G N 1.368 110.133 108.800 -0.060 0.000 2.130 170 G HA2 -0.097 3.866 3.960 0.006 0.000 0.216 170 G HA3 -0.097 3.866 3.960 0.006 0.000 0.216 170 G C -0.015 174.787 174.900 -0.164 0.000 0.999 170 G CA 0.017 45.044 45.100 -0.123 0.000 0.686 170 G HN 1.203 nan 8.290 nan 0.000 0.515 171 V N 0.620 120.510 119.914 -0.040 0.000 2.617 171 V HA 0.817 4.941 4.120 0.006 0.000 0.298 171 V C 0.160 176.431 176.094 0.294 0.000 1.048 171 V CA -0.594 61.722 62.300 0.025 0.000 0.964 171 V CB 1.749 33.630 31.823 0.097 0.000 1.004 171 V HN 0.401 nan 8.190 nan 0.000 0.466 172 H N 0.812 119.867 119.070 -0.025 0.000 2.894 172 H HA 0.648 5.208 4.556 0.006 0.000 0.367 172 H C -0.722 174.572 175.328 -0.057 0.000 1.144 172 H CA -0.618 55.346 56.048 -0.142 0.000 1.180 172 H CB 2.208 31.801 29.762 -0.282 0.000 1.758 172 H HN 0.583 nan 8.280 nan 0.000 0.541 173 T N 3.898 118.368 114.554 -0.139 0.000 3.176 173 T HA 0.271 4.625 4.350 0.006 0.000 0.337 173 T C -0.433 174.209 174.700 -0.096 0.000 0.957 173 T CA -0.636 61.463 62.100 -0.003 0.000 1.092 173 T CB -0.264 68.615 68.868 0.018 0.000 1.018 173 T HN 0.233 nan 8.240 nan 0.000 0.473 174 F N 2.659 122.633 119.950 0.040 0.000 2.539 174 F HA 0.325 4.855 4.527 0.006 0.000 0.340 174 F C -1.601 174.204 175.800 0.007 0.000 1.185 174 F CA -1.687 56.325 58.000 0.020 0.000 1.333 174 F CB -0.142 38.886 39.000 0.047 0.000 1.152 174 F HN 0.255 nan 8.300 nan 0.000 0.602 175 P HA 0.192 nan 4.420 nan 0.000 0.271 175 P C -1.101 176.261 177.300 0.103 0.000 1.216 175 P CA -0.318 62.835 63.100 0.087 0.000 0.776 175 P CB 0.673 32.411 31.700 0.063 0.000 0.881 176 A N 2.860 125.703 122.820 0.037 0.000 2.440 176 A HA 0.420 4.744 4.320 0.006 0.000 0.251 176 A C 0.215 177.845 177.584 0.077 0.000 1.089 176 A CA -0.267 51.797 52.037 0.046 0.000 0.779 176 A CB -0.267 18.691 19.000 -0.071 0.000 1.022 176 A HN 0.469 nan 8.150 nan 0.000 0.492 177 V N 1.791 121.795 119.914 0.150 0.000 2.472 177 V HA 0.696 4.820 4.120 0.006 0.000 0.290 177 V C -0.192 176.067 176.094 0.275 0.000 1.037 177 V CA -1.011 61.394 62.300 0.175 0.000 0.908 177 V CB 1.054 32.942 31.823 0.109 0.000 0.985 177 V HN 0.834 nan 8.190 nan 0.000 0.454 178 L N 3.787 125.170 121.223 0.267 0.000 2.334 178 L HA 0.674 5.018 4.340 0.006 0.000 0.277 178 L C -0.243 176.630 176.870 0.006 0.000 1.075 178 L CA 0.350 55.242 54.840 0.087 0.000 0.804 178 L CB 1.136 43.198 42.059 0.006 0.000 1.174 178 L HN 1.076 nan 8.230 nan 0.000 0.438 179 Q N 4.621 124.383 119.800 -0.064 0.000 2.443 179 Q HA 0.472 4.816 4.340 0.006 0.000 0.241 179 Q C -0.674 175.282 176.000 -0.074 0.000 0.880 179 Q CA 0.038 55.814 55.803 -0.044 0.000 0.974 179 Q CB 1.303 30.038 28.738 -0.006 0.000 1.482 179 Q HN 1.237 nan 8.270 nan 0.000 0.448 180 A N 2.905 125.678 122.820 -0.079 0.000 2.734 180 A HA -0.023 4.300 4.320 0.006 0.000 0.296 180 A C 0.862 178.357 177.584 -0.149 0.000 1.474 180 A CA 1.386 53.367 52.037 -0.093 0.000 0.735 180 A CB -2.272 16.691 19.000 -0.063 0.000 1.062 180 A HN 2.369 nan 8.150 nan 0.000 0.463 181 A N -2.562 120.135 122.820 -0.203 0.000 2.798 181 A HA -0.123 4.201 4.320 0.006 0.000 0.282 181 A C 0.262 177.642 177.584 -0.340 0.000 1.464 181 A CA 1.838 53.666 52.037 -0.348 0.000 0.844 181 A CB -1.958 16.809 19.000 -0.390 0.000 1.006 181 A HN 1.856 nan 8.150 nan 0.000 0.577 182 L N -1.865 119.223 121.223 -0.225 0.000 2.445 182 L HA 0.562 4.906 4.340 0.006 0.000 0.262 182 L C -0.294 176.447 176.870 -0.214 0.000 0.974 182 L CA -0.856 53.890 54.840 -0.157 0.000 0.822 182 L CB 2.002 44.015 42.059 -0.076 0.000 1.339 182 L HN 0.341 nan 8.230 nan 0.000 0.409 183 Y N 0.522 120.663 120.300 -0.265 0.000 2.376 183 Y HA 0.527 5.080 4.550 0.006 0.000 0.325 183 Y C 0.209 175.938 175.900 -0.286 0.000 1.199 183 Y CA -0.386 57.449 58.100 -0.442 0.000 1.206 183 Y CB 2.256 40.120 38.460 -0.993 0.000 1.229 183 Y HN 0.389 nan 8.280 nan 0.000 0.480 184 T N 4.470 119.131 114.554 0.178 0.000 3.071 184 T HA 0.519 4.872 4.350 0.006 0.000 0.311 184 T C -1.675 173.153 174.700 0.213 0.000 1.042 184 T CA -0.715 61.520 62.100 0.226 0.000 1.028 184 T CB 0.952 69.901 68.868 0.136 0.000 1.068 184 T HN 0.442 nan 8.240 nan 0.000 0.451 185 L N 0.354 121.715 121.223 0.230 0.000 2.465 185 L HA 0.999 5.343 4.340 0.006 0.000 0.257 185 L C -0.330 176.624 176.870 0.139 0.000 0.988 185 L CA -1.037 53.906 54.840 0.172 0.000 0.827 185 L CB 1.574 43.743 42.059 0.183 0.000 1.397 185 L HN 0.584 nan 8.230 nan 0.000 0.410 186 S N 0.002 115.799 115.700 0.162 0.000 2.607 186 S HA 0.884 5.357 4.470 0.006 0.000 0.303 186 S C -0.356 174.461 174.600 0.362 0.000 1.086 186 S CA -0.672 57.637 58.200 0.181 0.000 0.995 186 S CB 1.640 64.885 63.200 0.075 0.000 1.084 186 S HN 0.934 nan 8.310 nan 0.000 0.507 187 S N 0.613 116.519 115.700 0.343 0.000 2.561 187 S HA 0.643 5.117 4.470 0.006 0.000 0.303 187 S C -0.660 174.256 174.600 0.527 0.000 1.110 187 S CA -0.529 57.934 58.200 0.438 0.000 1.034 187 S CB 1.262 64.664 63.200 0.337 0.000 1.010 187 S HN 0.815 nan 8.310 nan 0.000 0.482 188 S N 2.944 118.911 115.700 0.444 0.000 2.578 188 S HA 0.786 5.260 4.470 0.006 0.000 0.283 188 S C -0.989 173.562 174.600 -0.082 0.000 1.195 188 S CA -0.487 57.830 58.200 0.195 0.000 1.050 188 S CB 1.355 64.650 63.200 0.158 0.000 1.012 188 S HN 0.947 nan 8.310 nan 0.000 0.511 189 V N 4.914 124.586 119.914 -0.402 0.000 2.707 189 V HA 0.361 4.484 4.120 0.006 0.000 0.271 189 V C -0.765 175.003 176.094 -0.544 0.000 1.013 189 V CA -0.318 61.558 62.300 -0.707 0.000 0.908 189 V CB 1.358 32.160 31.823 -1.703 0.000 1.051 189 V HN 1.004 nan 8.190 nan 0.000 0.476 190 T N 6.208 120.536 114.554 -0.376 0.000 2.817 190 T HA 0.665 5.019 4.350 0.006 0.000 0.293 190 T C -0.059 174.506 174.700 -0.224 0.000 0.964 190 T CA 0.013 61.947 62.100 -0.277 0.000 1.085 190 T CB 1.324 70.062 68.868 -0.216 0.000 0.921 190 T HN 1.147 nan 8.240 nan 0.000 0.502 191 V N 0.929 120.736 119.914 -0.177 0.000 3.167 191 V HA 0.769 4.892 4.120 0.006 0.000 0.310 191 V C -3.199 172.873 176.094 -0.036 0.000 1.207 191 V CA -3.433 58.805 62.300 -0.103 0.000 1.059 191 V CB 1.746 33.514 31.823 -0.092 0.000 1.079 191 V HN 0.440 nan 8.190 nan 0.000 0.446 192 P HA 0.259 nan 4.420 nan 0.000 0.276 192 P C 0.981 178.321 177.300 0.067 0.000 1.243 192 P CA 0.402 63.515 63.100 0.021 0.000 0.768 192 P CB 1.176 32.885 31.700 0.015 0.000 0.856 193 S N 2.486 118.230 115.700 0.074 0.000 2.372 193 S HA -0.261 4.213 4.470 0.006 0.000 0.227 193 S C 1.849 176.506 174.600 0.095 0.000 1.044 193 S CA 2.070 60.342 58.200 0.120 0.000 1.050 193 S CB -1.773 61.480 63.200 0.087 0.000 0.901 193 S HN 0.547 nan 8.310 nan 0.000 0.447 194 S N 1.111 116.841 115.700 0.049 0.000 2.500 194 S HA -0.025 4.449 4.470 0.006 0.000 0.239 194 S C 1.789 176.405 174.600 0.027 0.000 0.989 194 S CA 1.067 59.281 58.200 0.022 0.000 0.951 194 S CB -0.592 62.615 63.200 0.013 0.000 0.759 194 S HN 0.592 nan 8.310 nan 0.000 0.523 195 S N -0.599 115.137 115.700 0.060 0.000 2.470 195 S HA 0.090 4.563 4.470 0.006 0.000 0.222 195 S C 1.126 175.802 174.600 0.127 0.000 1.024 195 S CA 0.201 58.444 58.200 0.072 0.000 0.931 195 S CB -0.348 62.891 63.200 0.066 0.000 0.791 195 S HN 0.796 nan 8.310 nan 0.000 0.513 196 W N 2.723 124.012 121.300 -0.018 0.000 2.577 196 W HA 0.260 4.924 4.660 0.006 0.000 0.316 196 W C -1.693 174.827 176.519 0.002 0.000 1.112 196 W CA 1.027 58.365 57.345 -0.012 0.000 1.400 196 W CB -1.466 27.980 29.460 -0.023 0.000 1.220 196 W HN 0.109 nan 8.180 nan 0.000 0.469 197 P HA -0.320 nan 4.420 nan 0.000 0.219 197 P C 1.921 178.922 177.300 -0.498 0.000 1.158 197 P CA 3.706 66.135 63.100 -1.119 0.000 0.895 197 P CB -0.543 30.691 31.700 -0.777 0.000 0.792 198 S N -1.924 113.609 115.700 -0.278 0.000 2.419 198 S HA -0.125 4.348 4.470 0.006 0.000 0.233 198 S C 0.910 175.460 174.600 -0.084 0.000 1.016 198 S CA 0.930 59.046 58.200 -0.140 0.000 0.974 198 S CB -0.681 62.470 63.200 -0.081 0.000 0.786 198 S HN 0.261 nan 8.310 nan 0.000 0.492 199 E N -0.133 120.033 120.200 -0.056 0.000 2.518 199 E HA 0.469 4.822 4.350 0.006 0.000 0.241 199 E C -1.092 175.545 176.600 0.061 0.000 0.899 199 E CA -0.785 55.627 56.400 0.019 0.000 0.888 199 E CB 0.913 30.651 29.700 0.062 0.000 1.426 199 E HN -0.123 nan 8.360 nan 0.000 0.401 200 T N 1.127 115.748 114.554 0.110 0.000 2.821 200 T HA 0.291 4.645 4.350 0.006 0.000 0.307 200 T C -0.939 173.893 174.700 0.221 0.000 1.034 200 T CA -0.390 61.803 62.100 0.156 0.000 0.953 200 T CB 0.340 69.272 68.868 0.108 0.000 0.968 200 T HN 0.066 nan 8.240 nan 0.000 0.462 201 V N 5.313 125.425 119.914 0.330 0.000 2.353 201 V HA 0.362 4.486 4.120 0.006 0.000 0.264 201 V C 0.539 176.841 176.094 0.347 0.000 1.049 201 V CA -0.366 62.129 62.300 0.324 0.000 0.896 201 V CB 0.988 32.972 31.823 0.268 0.000 1.025 201 V HN 0.823 nan 8.190 nan 0.000 0.475 202 T N 4.440 119.192 114.554 0.330 0.000 2.807 202 T HA 0.351 4.705 4.350 0.006 0.000 0.279 202 T C -0.224 174.558 174.700 0.138 0.000 0.993 202 T CA -0.339 61.892 62.100 0.220 0.000 0.970 202 T CB 1.114 70.053 68.868 0.119 0.000 0.950 202 T HN 0.898 nan 8.240 nan 0.000 0.441 203 c N 4.338 122.826 118.600 -0.187 0.000 2.273 203 c HA 0.727 5.301 4.570 0.006 0.000 0.328 203 c C -0.313 173.508 174.090 -0.449 0.000 1.275 203 c CA -1.163 54.675 56.329 -0.819 0.000 1.704 203 c CB -1.255 40.425 42.510 -1.383 0.000 2.326 203 c HN 0.885 nan 8.230 nan 0.000 0.517 204 N N 3.910 122.364 118.700 -0.411 0.000 2.546 204 N HA 0.527 5.270 4.740 0.006 0.000 0.238 204 N C -0.697 174.664 175.510 -0.248 0.000 0.984 204 N CA -0.546 52.358 53.050 -0.242 0.000 0.935 204 N CB 1.472 39.871 38.487 -0.147 0.000 1.122 204 N HN 0.590 nan 8.380 nan 0.000 0.510 205 V N 0.413 120.196 119.914 -0.219 0.000 2.644 205 V HA 0.863 4.987 4.120 0.006 0.000 0.295 205 V C 0.255 176.261 176.094 -0.147 0.000 1.053 205 V CA -0.901 61.277 62.300 -0.204 0.000 0.987 205 V CB 1.209 32.905 31.823 -0.212 0.000 1.006 205 V HN 0.802 nan 8.190 nan 0.000 0.472 206 A N 2.214 124.947 122.820 -0.146 0.000 2.408 206 A HA 0.633 4.956 4.320 0.006 0.000 0.295 206 A C -0.996 176.526 177.584 -0.104 0.000 1.040 206 A CA -0.451 51.528 52.037 -0.097 0.000 0.707 206 A CB 1.093 20.042 19.000 -0.084 0.000 1.235 206 A HN 0.886 nan 8.150 nan 0.000 0.418 207 H N 4.718 123.709 119.070 -0.131 0.000 2.645 207 H HA 0.346 4.905 4.556 0.006 0.000 0.257 207 H C -2.339 172.958 175.328 -0.052 0.000 1.269 207 H CA -2.015 53.963 56.048 -0.116 0.000 1.409 207 H CB 1.340 31.030 29.762 -0.119 0.000 1.434 207 H HN 0.324 nan 8.280 nan 0.000 0.505 208 P HA -0.220 nan 4.420 nan 0.000 0.215 208 P C 1.376 178.768 177.300 0.154 0.000 1.163 208 P CA 2.394 65.533 63.100 0.064 0.000 0.894 208 P CB 0.270 31.963 31.700 -0.013 0.000 0.791 209 A N -0.419 122.552 122.820 0.251 0.000 1.849 209 A HA -0.256 4.067 4.320 0.006 0.000 0.217 209 A C 2.503 180.207 177.584 0.199 0.000 1.202 209 A CA 2.707 54.897 52.037 0.255 0.000 0.629 209 A CB -1.820 17.405 19.000 0.376 0.000 0.834 209 A HN 0.269 nan 8.150 nan 0.000 0.447 210 S N -0.650 115.155 115.700 0.174 0.000 2.528 210 S HA -0.083 4.390 4.470 0.006 0.000 0.244 210 S C 1.004 175.602 174.600 -0.004 0.000 0.982 210 S CA 1.550 59.687 58.200 -0.106 0.000 0.953 210 S CB -0.744 62.135 63.200 -0.535 0.000 0.754 210 S HN 1.553 nan 8.310 nan 0.000 0.529 211 S N 0.356 116.099 115.700 0.071 0.000 3.587 211 S HA -0.168 4.306 4.470 0.006 0.000 0.337 211 S C 0.118 174.731 174.600 0.022 0.000 1.119 211 S CA 1.120 59.346 58.200 0.043 0.000 0.976 211 S CB -2.356 60.859 63.200 0.025 0.000 0.922 211 S HN 1.177 nan 8.310 nan 0.000 0.503 212 T N -1.067 113.503 114.554 0.028 0.000 2.930 212 T HA 0.774 5.128 4.350 0.006 0.000 0.290 212 T C -0.939 173.761 174.700 0.001 0.000 1.052 212 T CA -0.802 61.301 62.100 0.006 0.000 1.017 212 T CB 1.938 70.796 68.868 -0.016 0.000 1.137 212 T HN 0.394 nan 8.240 nan 0.000 0.511 213 K N 0.969 121.359 120.400 -0.016 0.000 2.553 213 K HA 0.634 4.957 4.320 0.006 0.000 0.250 213 K C -1.382 175.196 176.600 -0.037 0.000 0.953 213 K CA -0.958 55.310 56.287 -0.032 0.000 0.800 213 K CB 2.514 34.999 32.500 -0.026 0.000 1.243 213 K HN 0.768 nan 8.250 nan 0.000 0.435 214 V N -1.630 118.250 119.914 -0.056 0.000 2.888 214 V HA 0.559 4.682 4.120 0.006 0.000 0.309 214 V C -1.366 174.686 176.094 -0.070 0.000 1.114 214 V CA -0.881 61.388 62.300 -0.052 0.000 0.940 214 V CB 2.349 34.143 31.823 -0.048 0.000 1.021 214 V HN 0.651 nan 8.190 nan 0.000 0.426 215 D N 2.698 123.069 120.400 -0.048 0.000 2.414 215 D HA 0.433 5.077 4.640 0.006 0.000 0.232 215 D C -0.790 175.493 176.300 -0.028 0.000 1.070 215 D CA -0.341 53.627 54.000 -0.052 0.000 0.839 215 D CB 2.381 43.165 40.800 -0.026 0.000 1.079 215 D HN 0.635 nan 8.370 nan 0.000 0.521 216 K N 2.026 122.398 120.400 -0.047 0.000 2.240 216 K HA 0.183 4.506 4.320 0.006 0.000 0.271 216 K C -0.470 176.155 176.600 0.042 0.000 1.018 216 K CA -0.640 55.649 56.287 0.003 0.000 0.874 216 K CB 0.932 33.431 32.500 -0.001 0.000 1.098 216 K HN 0.083 nan 8.250 nan 0.000 0.458 217 K N 6.045 126.494 120.400 0.082 0.000 2.285 217 K HA 0.218 4.541 4.320 0.006 0.000 0.286 217 K C -0.350 176.355 176.600 0.174 0.000 1.072 217 K CA -0.561 55.803 56.287 0.129 0.000 0.913 217 K CB 0.455 33.021 32.500 0.111 0.000 1.067 217 K HN 0.566 nan 8.250 nan 0.000 0.479 218 I N 6.997 127.712 120.570 0.241 0.000 2.389 218 I HA 0.007 4.180 4.170 0.006 0.000 0.295 218 I C 0.343 176.703 176.117 0.406 0.000 1.117 218 I CA -0.162 61.302 61.300 0.274 0.000 1.317 218 I CB -0.250 37.884 38.000 0.224 0.000 1.431 218 I HN 0.335 nan 8.210 nan 0.000 0.521 219 V N 6.822 126.924 119.914 0.314 0.000 2.612 219 V HA 0.657 4.781 4.120 0.006 0.000 0.301 219 V C -2.152 174.149 176.094 0.346 0.000 1.046 219 V CA -1.921 60.557 62.300 0.297 0.000 0.946 219 V CB 1.266 33.182 31.823 0.154 0.000 1.003 219 V HN 0.533 nan 8.190 nan 0.000 0.459 220 P HA 0.100 nan 4.420 nan 0.000 0.267 220 P C -0.445 176.961 177.300 0.176 0.000 1.201 220 P CA -0.126 63.145 63.100 0.284 0.000 0.775 220 P CB 0.530 32.236 31.700 0.010 0.000 0.854 221 R N 1.103 121.706 120.500 0.172 0.000 2.491 221 R HA 0.357 4.701 4.340 0.006 0.000 0.283 221 R C 0.768 177.109 176.300 0.069 0.000 1.072 221 R CA -0.171 55.992 56.100 0.105 0.000 1.048 221 R CB 0.616 30.972 30.300 0.093 0.000 0.983 221 R HN 0.613 nan 8.270 nan 0.000 0.450 222 A N 0.000 122.849 122.820 0.049 0.000 2.254 222 A HA 0.000 4.324 4.320 0.006 0.000 0.244 222 A CA 0.000 52.055 52.037 0.030 0.000 0.836 222 A CB 0.000 19.014 19.000 0.024 0.000 0.831 222 A HN 0.000 nan 8.150 nan 0.000 0.486