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 3ejy_1_E DATA FIRST_RESID 2 DATA SEQUENCE VRLLESGGGL VQPGGSLKLS cAASGFDYSR YWMSWVRQAP GKGLKWIGEI DATA SEQUENCE NPVSSTINYT PSLKDKFIIS RDNAKDTLYL QISKVRSEDT ALYYcARLYY DATA SEQUENCE GYGYWYFDVW GAGTTVTVSS AKTTPPSVYP LAPGSAAAAA SMVTLGcLVK DATA SEQUENCE GYFPEPVTVT WNSGSLAAGV HTFPAVLQAA LYTLSSSVTV PSSSWPSETV DATA SEQUENCE TcNVAHPASS TKVDKKIVPR A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.089 176.094 -0.008 0.000 1.182 2 V CA 0.000 62.320 62.300 0.033 0.000 1.235 2 V CB 0.000 31.763 31.823 -0.100 0.000 1.184 3 R N 5.053 125.593 120.500 0.066 0.000 2.744 3 R HA 0.862 5.202 4.340 0.001 0.000 0.279 3 R C -1.840 174.508 176.300 0.080 0.000 0.977 3 R CA -0.761 55.365 56.100 0.044 0.000 0.906 3 R CB 2.174 32.500 30.300 0.045 0.000 1.197 3 R HN 0.695 nan 8.270 nan 0.000 0.463 4 L N 4.272 125.521 121.223 0.043 0.000 2.356 4 L HA 0.498 4.839 4.340 0.001 0.000 0.277 4 L C -1.016 175.879 176.870 0.042 0.000 0.996 4 L CA -0.869 53.999 54.840 0.047 0.000 0.822 4 L CB 2.012 44.080 42.059 0.015 0.000 1.256 4 L HN 0.365 nan 8.230 nan 0.000 0.413 5 L N 5.277 126.517 121.223 0.028 0.000 2.417 5 L HA 0.373 4.714 4.340 0.001 0.000 0.259 5 L C -0.047 176.848 176.870 0.040 0.000 1.023 5 L CA -0.269 54.592 54.840 0.035 0.000 0.901 5 L CB 1.107 43.180 42.059 0.024 0.000 1.227 5 L HN 0.699 nan 8.230 nan 0.000 0.454 6 E N 2.858 123.102 120.200 0.074 0.000 2.371 6 E HA 0.558 4.909 4.350 0.001 0.000 0.257 6 E C -0.509 176.164 176.600 0.122 0.000 1.134 6 E CA -0.294 56.187 56.400 0.136 0.000 0.919 6 E CB 1.468 31.308 29.700 0.232 0.000 1.025 6 E HN 0.529 nan 8.360 nan 0.000 0.438 7 S N -1.860 113.925 115.700 0.143 0.000 2.656 7 S HA 0.531 5.002 4.470 0.001 0.000 0.265 7 S C 0.409 175.060 174.600 0.085 0.000 1.132 7 S CA -0.552 57.704 58.200 0.094 0.000 0.819 7 S CB 0.734 63.972 63.200 0.065 0.000 1.119 7 S HN 1.263 nan 8.310 nan 0.000 0.476 8 G N -0.451 108.383 108.800 0.058 0.000 2.176 8 G HA2 0.124 4.085 3.960 0.001 0.000 0.252 8 G HA3 0.124 4.085 3.960 0.001 0.000 0.252 8 G C 0.643 175.554 174.900 0.018 0.000 1.024 8 G CA 0.505 45.630 45.100 0.041 0.000 0.755 8 G HN 1.491 nan 8.290 nan 0.000 0.507 9 G N -1.562 107.253 108.800 0.026 0.000 2.510 9 G HA2 0.922 4.883 3.960 0.001 0.000 0.280 9 G HA3 0.922 4.883 3.960 0.001 0.000 0.280 9 G C 0.890 175.809 174.900 0.031 0.000 1.386 9 G CA 0.916 46.024 45.100 0.013 0.000 1.047 9 G HN 1.891 nan 8.290 nan 0.000 0.527 10 G N -1.668 107.158 108.800 0.043 0.000 2.250 10 G HA2 0.259 4.220 3.960 0.001 0.000 0.189 10 G HA3 0.259 4.220 3.960 0.001 0.000 0.189 10 G C -1.140 173.809 174.900 0.080 0.000 1.298 10 G CA -0.052 45.087 45.100 0.066 0.000 1.246 10 G HN 1.357 nan 8.290 nan 0.000 0.513 11 L N 1.442 122.725 121.223 0.100 0.000 2.275 11 L HA 0.729 5.069 4.340 0.001 0.000 0.288 11 L C 0.382 177.304 176.870 0.086 0.000 1.046 11 L CA -0.556 54.362 54.840 0.130 0.000 0.805 11 L CB 1.331 43.501 42.059 0.184 0.000 1.193 11 L HN 1.314 nan 8.230 nan 0.000 0.426 12 V N 2.092 122.055 119.914 0.081 0.000 2.656 12 V HA 0.582 4.702 4.120 0.001 0.000 0.307 12 V C -0.430 175.696 176.094 0.053 0.000 1.051 12 V CA -0.914 61.414 62.300 0.048 0.000 0.893 12 V CB 1.481 33.314 31.823 0.018 0.000 0.999 12 V HN 0.796 nan 8.190 nan 0.000 0.426 13 Q N 3.153 122.973 119.800 0.033 0.000 2.327 13 Q HA 0.382 4.722 4.340 0.001 0.000 0.254 13 Q C -2.462 173.547 176.000 0.015 0.000 0.952 13 Q CA -1.628 54.190 55.803 0.025 0.000 0.884 13 Q CB 0.819 29.564 28.738 0.012 0.000 1.224 13 Q HN 0.551 nan 8.270 nan 0.000 0.422 14 P HA -0.115 nan 4.420 nan 0.000 0.265 14 P C 0.624 177.920 177.300 -0.007 0.000 1.187 14 P CA 1.224 64.328 63.100 0.007 0.000 0.766 14 P CB 0.361 32.066 31.700 0.008 0.000 0.820 15 G N 1.566 110.356 108.800 -0.017 0.000 2.284 15 G HA2 -0.221 3.740 3.960 0.001 0.000 0.261 15 G HA3 -0.221 3.740 3.960 0.001 0.000 0.261 15 G C 0.761 175.641 174.900 -0.033 0.000 0.997 15 G CA 0.116 45.199 45.100 -0.028 0.000 0.621 15 G HN 0.898 nan 8.290 nan 0.000 0.534 16 G N -0.181 108.604 108.800 -0.025 0.000 2.631 16 G HA2 0.604 4.564 3.960 0.001 0.000 0.271 16 G HA3 0.604 4.564 3.960 0.001 0.000 0.271 16 G C 0.330 175.204 174.900 -0.044 0.000 1.302 16 G CA 1.159 46.242 45.100 -0.028 0.000 1.002 16 G HN 1.843 nan 8.290 nan 0.000 0.519 17 S N -1.360 114.313 115.700 -0.046 0.000 2.536 17 S HA 0.658 5.129 4.470 0.001 0.000 0.271 17 S C -0.788 173.777 174.600 -0.059 0.000 1.134 17 S CA -0.799 57.363 58.200 -0.063 0.000 0.897 17 S CB 1.538 64.697 63.200 -0.067 0.000 1.094 17 S HN 1.409 nan 8.310 nan 0.000 0.473 18 L N -0.656 120.519 121.223 -0.080 0.000 2.393 18 L HA 0.763 5.104 4.340 0.001 0.000 0.260 18 L C -1.064 175.749 176.870 -0.096 0.000 1.002 18 L CA -0.968 53.826 54.840 -0.077 0.000 0.818 18 L CB 2.144 44.159 42.059 -0.074 0.000 1.369 18 L HN 0.780 nan 8.230 nan 0.000 0.412 19 K N 3.263 123.628 120.400 -0.058 0.000 2.354 19 K HA 0.532 4.853 4.320 0.001 0.000 0.257 19 K C -0.922 175.675 176.600 -0.004 0.000 1.062 19 K CA -0.572 55.699 56.287 -0.027 0.000 0.971 19 K CB 0.674 33.180 32.500 0.009 0.000 1.305 19 K HN 0.681 nan 8.250 nan 0.000 0.449 20 L N 1.857 123.017 121.223 -0.105 0.000 2.452 20 L HA 0.213 4.553 4.340 0.001 0.000 0.267 20 L C 0.365 177.298 176.870 0.106 0.000 1.188 20 L CA -0.174 54.620 54.840 -0.078 0.000 0.821 20 L CB 1.246 43.102 42.059 -0.339 0.000 1.102 20 L HN 0.571 nan 8.230 nan 0.000 0.470 21 S N 1.294 117.121 115.700 0.212 0.000 2.545 21 S HA 0.297 4.768 4.470 0.001 0.000 0.259 21 S C -0.825 173.845 174.600 0.117 0.000 1.092 21 S CA -0.968 57.313 58.200 0.135 0.000 1.054 21 S CB 0.725 64.006 63.200 0.134 0.000 1.146 21 S HN 0.790 nan 8.310 nan 0.000 0.447 22 c N 4.533 123.204 118.600 0.118 0.000 2.295 22 c HA 0.934 5.505 4.570 0.001 0.000 0.331 22 c C 0.689 174.707 174.090 -0.120 0.000 1.280 22 c CA -0.229 56.103 56.329 0.006 0.000 1.746 22 c CB -0.480 41.992 42.510 -0.063 0.000 2.328 22 c HN 1.104 nan 8.230 nan 0.000 0.521 23 A N 4.228 126.991 122.820 -0.096 0.000 2.276 23 A HA 0.753 5.074 4.320 0.001 0.000 0.300 23 A C 0.417 177.937 177.584 -0.107 0.000 1.235 23 A CA 0.129 52.080 52.037 -0.144 0.000 0.867 23 A CB 0.206 19.149 19.000 -0.094 0.000 1.137 23 A HN 1.964 nan 8.150 nan 0.000 0.527 24 A N 2.471 125.176 122.820 -0.193 0.000 2.306 24 A HA 0.892 5.213 4.320 0.001 0.000 0.330 24 A C 0.178 177.712 177.584 -0.084 0.000 1.146 24 A CA 0.096 52.117 52.037 -0.026 0.000 0.827 24 A CB 0.712 19.741 19.000 0.048 0.000 1.178 24 A HN 2.032 nan 8.150 nan 0.000 0.490 25 S N -0.919 114.845 115.700 0.107 0.000 2.558 25 S HA 0.636 5.106 4.470 0.001 0.000 0.277 25 S C 0.100 174.835 174.600 0.225 0.000 1.143 25 S CA 0.018 58.240 58.200 0.037 0.000 0.865 25 S CB 0.907 64.113 63.200 0.011 0.000 1.102 25 S HN 2.622 nan 8.310 nan 0.000 0.454 26 G N 0.343 109.237 108.800 0.157 0.000 2.163 26 G HA2 0.073 4.033 3.960 0.001 0.000 0.213 26 G HA3 0.073 4.033 3.960 0.001 0.000 0.213 26 G C -0.329 174.773 174.900 0.336 0.000 0.991 26 G CA 0.324 45.553 45.100 0.215 0.000 0.653 26 G HN 2.076 nan 8.290 nan 0.000 0.518 27 F N -1.222 118.750 119.950 0.036 0.000 2.703 27 F HA 0.678 5.205 4.527 0.000 0.000 0.308 27 F C -1.000 174.884 175.800 0.141 0.000 1.126 27 F CA -2.312 55.731 58.000 0.072 0.000 0.959 27 F CB 0.653 39.663 39.000 0.018 0.000 1.297 27 F HN -0.052 nan 8.300 nan 0.000 0.441 28 D N 2.063 122.532 120.400 0.115 0.000 2.349 28 D HA -0.003 4.638 4.640 0.001 0.000 0.266 28 D C 0.632 176.936 176.300 0.007 0.000 1.293 28 D CA 0.393 54.406 54.000 0.022 0.000 0.926 28 D CB 0.142 40.987 40.800 0.076 0.000 1.090 28 D HN 0.635 nan 8.370 nan 0.000 0.502 29 Y N 3.338 123.435 120.300 -0.337 0.000 2.352 29 Y HA -0.113 4.437 4.550 0.001 0.000 0.292 29 Y C 0.927 176.832 175.900 0.008 0.000 1.136 29 Y CA 0.801 58.710 58.100 -0.319 0.000 1.227 29 Y CB -0.086 38.154 38.460 -0.367 0.000 0.991 29 Y HN 0.308 nan 8.280 nan 0.000 0.545 30 S N 0.250 115.918 115.700 -0.053 0.000 2.614 30 S HA 0.347 4.818 4.470 0.001 0.000 0.265 30 S C 0.556 175.134 174.600 -0.037 0.000 1.303 30 S CA -0.182 57.967 58.200 -0.085 0.000 1.000 30 S CB 1.565 64.747 63.200 -0.029 0.000 0.935 30 S HN 0.484 nan 8.310 nan 0.000 0.551 31 R N -1.580 118.883 120.500 -0.062 0.000 3.489 31 R HA -0.166 4.174 4.340 0.001 0.000 0.489 31 R C -1.294 174.910 176.300 -0.160 0.000 0.770 31 R CA 1.106 57.147 56.100 -0.098 0.000 1.404 31 R CB -1.963 28.240 30.300 -0.163 0.000 2.091 31 R HN 0.812 nan 8.270 nan 0.000 0.456 32 Y N -0.465 119.876 120.300 0.069 0.000 2.331 32 Y HA 0.285 4.835 4.550 0.001 0.000 0.334 32 Y C 0.170 176.138 175.900 0.114 0.000 0.960 32 Y CA -1.075 57.128 58.100 0.172 0.000 1.130 32 Y CB 0.924 39.487 38.460 0.173 0.000 1.164 32 Y HN -0.050 nan 8.280 nan 0.000 0.458 33 W N 5.306 126.764 121.300 0.264 0.000 2.210 33 W HA 0.276 4.937 4.660 0.001 0.000 0.330 33 W C -0.415 176.166 176.519 0.104 0.000 1.334 33 W CA -0.211 57.201 57.345 0.112 0.000 1.227 33 W CB 0.353 29.836 29.460 0.038 0.000 1.178 33 W HN 0.193 nan 8.180 nan 0.000 0.560 34 M N 2.867 122.580 119.600 0.189 0.000 2.456 34 M HA 0.408 4.889 4.480 0.001 0.000 0.324 34 M C -0.230 176.144 176.300 0.124 0.000 1.124 34 M CA -0.777 54.591 55.300 0.112 0.000 0.959 34 M CB 1.838 34.473 32.600 0.059 0.000 1.692 34 M HN 0.356 nan 8.290 nan 0.000 0.444 35 S N 0.913 116.642 115.700 0.048 0.000 2.704 35 S HA 0.823 5.293 4.470 0.001 0.000 0.296 35 S C -2.309 172.282 174.600 -0.015 0.000 1.138 35 S CA -0.472 57.842 58.200 0.189 0.000 0.875 35 S CB 1.389 64.824 63.200 0.391 0.000 1.151 35 S HN 0.631 nan 8.310 nan 0.000 0.500 36 W N 1.203 122.634 121.300 0.217 0.000 2.900 36 W HA 0.650 5.311 4.660 0.002 0.000 0.336 36 W C -1.314 175.266 176.519 0.101 0.000 1.064 36 W CA -0.523 56.901 57.345 0.132 0.000 1.237 36 W CB 1.821 31.319 29.460 0.062 0.000 1.391 36 W HN 0.432 nan 8.180 nan 0.000 0.468 37 V N 3.623 123.762 119.914 0.375 0.000 2.680 37 V HA 0.561 4.682 4.120 0.001 0.000 0.309 37 V C -0.165 176.098 176.094 0.281 0.000 1.052 37 V CA -1.264 61.196 62.300 0.267 0.000 0.908 37 V CB 2.003 33.902 31.823 0.126 0.000 1.001 37 V HN 0.473 nan 8.190 nan 0.000 0.431 38 R N 1.810 122.363 120.500 0.088 0.000 2.598 38 R HA 0.649 4.990 4.340 0.001 0.000 0.279 38 R C -0.736 175.578 176.300 0.024 0.000 0.984 38 R CA -0.534 55.482 56.100 -0.141 0.000 0.999 38 R CB 1.441 31.559 30.300 -0.302 0.000 1.114 38 R HN 0.748 nan 8.270 nan 0.000 0.493 39 Q N 1.662 121.431 119.800 -0.052 0.000 2.350 39 Q HA 0.371 4.712 4.340 0.001 0.000 0.255 39 Q C -1.478 174.499 176.000 -0.038 0.000 0.951 39 Q CA -0.470 55.354 55.803 0.036 0.000 0.751 39 Q CB 1.887 30.743 28.738 0.196 0.000 1.296 39 Q HN 0.806 nan 8.270 nan 0.000 0.453 40 A N 4.434 127.240 122.820 -0.023 0.000 2.466 40 A HA 0.419 4.739 4.320 0.001 0.000 0.238 40 A C -2.259 175.330 177.584 0.008 0.000 1.074 40 A CA -0.877 51.156 52.037 -0.007 0.000 0.774 40 A CB -0.228 18.781 19.000 0.015 0.000 1.015 40 A HN 0.515 nan 8.150 nan 0.000 0.498 41 P HA 0.140 nan 4.420 nan 0.000 0.258 41 P C 0.902 178.212 177.300 0.018 0.000 1.172 41 P CA 1.981 65.089 63.100 0.013 0.000 0.762 41 P CB 0.174 31.887 31.700 0.022 0.000 0.764 42 G N 2.399 111.207 108.800 0.014 0.000 2.361 42 G HA2 -0.299 3.662 3.960 0.001 0.000 0.294 42 G HA3 -0.299 3.662 3.960 0.001 0.000 0.294 42 G C 0.179 175.088 174.900 0.016 0.000 1.004 42 G CA 0.412 45.520 45.100 0.014 0.000 0.870 42 G HN 0.518 nan 8.290 nan 0.000 0.510 43 K N -1.039 119.372 120.400 0.019 0.000 2.270 43 K HA 0.711 5.032 4.320 0.001 0.000 0.248 43 K C 0.854 177.466 176.600 0.020 0.000 1.076 43 K CA -0.524 55.775 56.287 0.021 0.000 0.957 43 K CB 0.886 33.402 32.500 0.026 0.000 1.400 43 K HN 0.229 nan 8.250 nan 0.000 0.573 44 G N 0.427 109.242 108.800 0.024 0.000 2.462 44 G HA2 0.484 4.445 3.960 0.001 0.000 0.319 44 G HA3 0.484 4.445 3.960 0.001 0.000 0.319 44 G C -0.570 174.354 174.900 0.040 0.000 1.171 44 G CA -0.855 44.258 45.100 0.022 0.000 0.920 44 G HN 0.292 nan 8.290 nan 0.000 0.499 45 L N 1.013 122.258 121.223 0.036 0.000 2.410 45 L HA 0.314 4.654 4.340 0.001 0.000 0.273 45 L C 0.088 177.012 176.870 0.090 0.000 1.152 45 L CA -0.086 54.799 54.840 0.075 0.000 0.855 45 L CB 0.529 42.618 42.059 0.051 0.000 1.129 45 L HN 0.100 nan 8.230 nan 0.000 0.463 46 K N 3.463 123.928 120.400 0.108 0.000 2.579 46 K HA 0.144 4.465 4.320 0.001 0.000 0.250 46 K C -1.086 175.607 176.600 0.155 0.000 0.952 46 K CA -0.623 55.739 56.287 0.125 0.000 0.857 46 K CB 1.600 34.153 32.500 0.089 0.000 1.123 46 K HN 0.453 nan 8.250 nan 0.000 0.433 47 W N 5.798 127.117 121.300 0.030 0.000 2.295 47 W HA -0.033 4.627 4.660 0.001 0.000 0.335 47 W C 0.313 176.860 176.519 0.046 0.000 1.351 47 W CA 0.036 57.420 57.345 0.065 0.000 1.273 47 W CB 0.383 29.941 29.460 0.165 0.000 1.214 47 W HN 0.522 nan 8.180 nan 0.000 0.563 48 I N 4.343 124.499 120.570 -0.690 0.000 2.681 48 I HA 0.365 4.536 4.170 0.001 0.000 0.247 48 I C 1.289 176.611 176.117 -1.326 0.000 1.091 48 I CA 1.186 61.953 61.300 -0.888 0.000 1.442 48 I CB -1.197 36.443 38.000 -0.601 0.000 1.219 48 I HN 0.534 nan 8.210 nan 0.000 0.451 49 G N 0.952 109.031 108.800 -1.203 0.000 2.547 49 G HA2 0.483 4.443 3.960 0.001 0.000 0.291 49 G HA3 0.483 4.443 3.960 0.001 0.000 0.291 49 G C -1.407 173.557 174.900 0.107 0.000 1.471 49 G CA -0.480 44.147 45.100 -0.790 0.000 0.798 49 G HN 0.213 nan 8.290 nan 0.000 0.504 50 E N -0.734 119.677 120.200 0.351 0.000 2.339 50 E HA 0.840 5.190 4.350 0.001 0.000 0.262 50 E C -1.268 175.430 176.600 0.164 0.000 0.934 50 E CA -1.142 55.503 56.400 0.409 0.000 0.802 50 E CB 3.093 33.115 29.700 0.537 0.000 1.275 50 E HN 0.663 nan 8.360 nan 0.000 0.427 51 I N 1.787 122.426 120.570 0.115 0.000 2.710 51 I HA 0.190 4.361 4.170 0.001 0.000 0.290 51 I C -1.289 174.537 176.117 -0.485 0.000 1.318 51 I CA -0.780 60.437 61.300 -0.138 0.000 1.045 51 I CB 1.790 39.762 38.000 -0.047 0.000 1.307 51 I HN 0.807 nan 8.210 nan 0.000 0.424 52 N N 7.092 125.174 118.700 -1.031 0.000 2.347 52 N HA 0.317 5.058 4.740 0.001 0.000 0.253 52 N C -2.364 172.709 175.510 -0.728 0.000 1.274 52 N CA -1.060 51.031 53.050 -1.599 0.000 0.941 52 N CB 0.495 38.013 38.487 -1.614 0.000 1.200 52 N HN 0.286 nan 8.380 nan 0.000 0.514 53 P HA -0.132 nan 4.420 nan 0.000 0.215 53 P C 1.236 178.415 177.300 -0.202 0.000 1.157 53 P CA 1.511 64.431 63.100 -0.300 0.000 0.868 53 P CB -0.036 31.544 31.700 -0.199 0.000 0.788 54 V N -4.702 115.095 119.914 -0.195 0.000 3.415 54 V HA 0.221 4.342 4.120 0.001 0.000 0.325 54 V C 0.422 176.451 176.094 -0.108 0.000 1.313 54 V CA 0.217 62.448 62.300 -0.115 0.000 1.228 54 V CB -1.573 30.201 31.823 -0.082 0.000 1.131 54 V HN 0.105 nan 8.190 nan 0.000 0.433 55 S N 0.401 116.013 115.700 -0.147 0.000 3.402 55 S HA -0.254 4.216 4.470 0.001 0.000 0.329 55 S C 1.372 175.919 174.600 -0.087 0.000 1.194 55 S CA 1.409 59.547 58.200 -0.103 0.000 0.951 55 S CB -2.271 60.914 63.200 -0.026 0.000 0.975 55 S HN 1.422 nan 8.310 nan 0.000 0.574 56 S N -1.069 114.559 115.700 -0.120 0.000 2.548 56 S HA 0.279 4.750 4.470 0.001 0.000 0.215 56 S C 0.433 174.994 174.600 -0.065 0.000 0.976 56 S CA 0.320 58.477 58.200 -0.072 0.000 0.908 56 S CB 0.380 63.545 63.200 -0.059 0.000 0.781 56 S HN 0.440 nan 8.310 nan 0.000 0.519 57 T N 2.560 117.036 114.554 -0.130 0.000 2.965 57 T HA 0.572 4.923 4.350 0.001 0.000 0.306 57 T C -0.921 173.724 174.700 -0.090 0.000 0.991 57 T CA -0.402 61.657 62.100 -0.069 0.000 1.001 57 T CB 1.055 69.910 68.868 -0.021 0.000 0.984 57 T HN 0.273 nan 8.240 nan 0.000 0.446 58 I N 3.640 124.210 120.570 -0.001 0.000 2.493 58 I HA 0.351 4.522 4.170 0.001 0.000 0.279 58 I C -0.484 175.614 176.117 -0.033 0.000 1.045 58 I CA -0.817 60.455 61.300 -0.046 0.000 1.106 58 I CB 1.224 39.212 38.000 -0.020 0.000 1.216 58 I HN 0.481 nan 8.210 nan 0.000 0.459 59 N N 5.029 123.729 118.700 -0.000 0.000 2.456 59 N HA 0.631 5.372 4.740 0.001 0.000 0.296 59 N C -1.292 174.141 175.510 -0.129 0.000 1.102 59 N CA -0.509 52.607 53.050 0.110 0.000 0.924 59 N CB 1.427 40.093 38.487 0.298 0.000 1.186 59 N HN 0.335 nan 8.380 nan 0.000 0.492 60 Y N -0.898 119.453 120.300 0.084 0.000 2.630 60 Y HA 0.439 4.990 4.550 0.001 0.000 0.337 60 Y C 0.898 176.700 175.900 -0.163 0.000 1.051 60 Y CA -1.045 56.959 58.100 -0.160 0.000 1.121 60 Y CB 1.394 39.845 38.460 -0.015 0.000 1.299 60 Y HN 0.316 nan 8.280 nan 0.000 0.498 61 T N 1.963 116.398 114.554 -0.199 0.000 2.868 61 T HA 0.237 4.588 4.350 0.001 0.000 0.292 61 T C -2.533 172.267 174.700 0.167 0.000 1.028 61 T CA -1.711 60.413 62.100 0.041 0.000 1.059 61 T CB 0.167 69.011 68.868 -0.040 0.000 0.991 61 T HN 0.268 nan 8.240 nan 0.000 0.531 62 P HA 0.024 nan 4.420 nan 0.000 0.220 62 P C -0.638 176.753 177.300 0.152 0.000 1.000 62 P CA 0.475 63.666 63.100 0.153 0.000 1.063 62 P CB -0.476 31.307 31.700 0.138 0.000 1.023 63 S N 2.427 118.211 115.700 0.141 0.000 2.819 63 S HA 0.685 5.156 4.470 0.001 0.000 0.299 63 S C -0.702 173.911 174.600 0.022 0.000 1.192 63 S CA -0.880 57.390 58.200 0.117 0.000 0.847 63 S CB 0.950 64.305 63.200 0.258 0.000 1.224 63 S HN 0.102 nan 8.310 nan 0.000 0.537 64 L N 1.149 122.339 121.223 -0.056 0.000 2.347 64 L HA 0.561 4.902 4.340 0.001 0.000 0.268 64 L C 1.445 178.241 176.870 -0.122 0.000 1.019 64 L CA -1.093 53.699 54.840 -0.079 0.000 0.806 64 L CB 0.718 42.728 42.059 -0.081 0.000 1.339 64 L HN 0.875 nan 8.230 nan 0.000 0.463 65 K N 0.146 120.486 120.400 -0.099 0.000 2.063 65 K HA -0.281 4.040 4.320 0.001 0.000 0.225 65 K C -0.040 176.470 176.600 -0.151 0.000 0.954 65 K CA 2.435 58.661 56.287 -0.103 0.000 0.988 65 K CB -0.238 32.212 32.500 -0.083 0.000 0.842 65 K HN 0.596 nan 8.250 nan 0.000 0.475 66 D N -0.946 119.352 120.400 -0.170 0.000 2.760 66 D HA 0.054 4.695 4.640 0.001 0.000 0.314 66 D C 0.677 176.832 176.300 -0.242 0.000 1.464 66 D CA -0.139 53.741 54.000 -0.201 0.000 0.797 66 D CB 0.835 41.553 40.800 -0.137 0.000 1.149 66 D HN 0.028 nan 8.370 nan 0.000 0.455 67 K N 0.738 120.954 120.400 -0.307 0.000 2.032 67 K HA -0.149 4.172 4.320 0.001 0.000 0.218 67 K C -0.030 176.180 176.600 -0.651 0.000 1.054 67 K CA 1.530 57.515 56.287 -0.503 0.000 0.941 67 K CB -0.184 31.953 32.500 -0.606 0.000 0.720 67 K HN 0.074 nan 8.250 nan 0.000 0.449 68 F N -0.502 119.348 119.950 -0.167 0.000 2.492 68 F HA 0.493 5.021 4.527 0.001 0.000 0.327 68 F C -0.309 175.385 175.800 -0.175 0.000 1.079 68 F CA -1.185 56.750 58.000 -0.109 0.000 0.967 68 F CB 1.451 40.477 39.000 0.044 0.000 1.169 68 F HN -0.252 nan 8.300 nan 0.000 0.472 69 I N 4.085 124.769 120.570 0.189 0.000 2.517 69 I HA 0.334 4.505 4.170 0.001 0.000 0.280 69 I C -1.024 175.264 176.117 0.284 0.000 1.061 69 I CA -0.199 61.222 61.300 0.201 0.000 1.091 69 I CB 1.498 39.529 38.000 0.053 0.000 1.205 69 I HN 0.465 nan 8.210 nan 0.000 0.459 70 I N 5.363 126.192 120.570 0.433 0.000 2.304 70 I HA 0.339 4.510 4.170 0.001 0.000 0.291 70 I C 0.391 176.652 176.117 0.240 0.000 1.018 70 I CA 0.258 61.716 61.300 0.263 0.000 1.260 70 I CB 1.061 39.160 38.000 0.165 0.000 1.390 70 I HN 0.621 nan 8.210 nan 0.000 0.475 71 S N 6.720 122.585 115.700 0.275 0.000 2.713 71 S HA 0.773 5.244 4.470 0.001 0.000 0.296 71 S C -0.354 174.460 174.600 0.356 0.000 1.114 71 S CA -0.930 57.429 58.200 0.265 0.000 0.997 71 S CB 1.947 65.275 63.200 0.212 0.000 1.249 71 S HN 0.681 nan 8.310 nan 0.000 0.534 72 R N 0.380 121.097 120.500 0.362 0.000 3.070 72 R HA 0.253 4.594 4.340 0.001 0.000 0.249 72 R C -2.951 173.534 176.300 0.309 0.000 1.124 72 R CA -0.216 56.091 56.100 0.344 0.000 1.111 72 R CB 0.963 31.399 30.300 0.227 0.000 1.268 72 R HN 0.703 nan 8.270 nan 0.000 0.466 73 D N 3.035 123.634 120.400 0.331 0.000 2.446 73 D HA 0.283 4.924 4.640 0.001 0.000 0.251 73 D C -0.153 176.263 176.300 0.193 0.000 1.137 73 D CA -0.574 53.572 54.000 0.245 0.000 0.890 73 D CB 1.210 42.181 40.800 0.285 0.000 1.071 73 D HN 0.535 nan 8.370 nan 0.000 0.528 74 N N 2.161 120.985 118.700 0.205 0.000 2.364 74 N HA -0.074 4.667 4.740 0.001 0.000 0.183 74 N C 1.663 177.242 175.510 0.115 0.000 1.022 74 N CA 0.973 54.159 53.050 0.227 0.000 0.883 74 N CB 0.004 38.584 38.487 0.154 0.000 0.965 74 N HN 0.531 nan 8.380 nan 0.000 0.438 75 A N 0.510 123.375 122.820 0.076 0.000 2.019 75 A HA -0.075 4.246 4.320 0.001 0.000 0.219 75 A C 1.753 179.344 177.584 0.011 0.000 1.164 75 A CA 1.315 53.376 52.037 0.040 0.000 0.644 75 A CB -0.032 18.992 19.000 0.041 0.000 0.805 75 A HN 0.194 nan 8.150 nan 0.000 0.449 76 K N -0.956 119.444 120.400 -0.001 0.000 2.413 76 K HA 0.116 4.437 4.320 0.001 0.000 0.204 76 K C -0.710 175.772 176.600 -0.196 0.000 1.041 76 K CA 0.258 56.512 56.287 -0.055 0.000 1.082 76 K CB 0.601 33.102 32.500 0.002 0.000 0.871 76 K HN 0.240 nan 8.250 nan 0.000 0.535 77 D N 1.471 121.696 120.400 -0.291 0.000 2.792 77 D HA -0.142 4.499 4.640 0.001 0.000 0.231 77 D C -0.693 174.917 176.300 -1.149 0.000 1.160 77 D CA 1.407 54.890 54.000 -0.862 0.000 0.697 77 D CB -1.438 39.010 40.800 -0.588 0.000 1.070 77 D HN 0.135 nan 8.370 nan 0.000 0.426 78 T N 0.084 114.243 114.554 -0.659 0.000 2.855 78 T HA 0.614 4.965 4.350 0.001 0.000 0.281 78 T C 0.021 174.508 174.700 -0.355 0.000 1.007 78 T CA -0.755 61.034 62.100 -0.518 0.000 1.009 78 T CB 2.217 70.821 68.868 -0.440 0.000 0.983 78 T HN 0.065 nan 8.240 nan 0.000 0.455 79 L N 3.215 124.270 121.223 -0.280 0.000 2.329 79 L HA 0.641 4.982 4.340 0.001 0.000 0.279 79 L C -1.691 175.154 176.870 -0.041 0.000 1.014 79 L CA -0.592 54.266 54.840 0.030 0.000 0.814 79 L CB 0.774 42.925 42.059 0.153 0.000 1.257 79 L HN 0.623 nan 8.230 nan 0.000 0.424 80 Y N 4.813 125.364 120.300 0.419 0.000 2.485 80 Y HA 0.705 5.256 4.550 0.001 0.000 0.345 80 Y C -0.765 175.240 175.900 0.174 0.000 0.998 80 Y CA -0.846 57.425 58.100 0.286 0.000 1.059 80 Y CB 2.044 40.586 38.460 0.136 0.000 1.234 80 Y HN 0.525 nan 8.280 nan 0.000 0.461 81 L N 3.832 125.013 121.223 -0.069 0.000 2.438 81 L HA 0.530 4.871 4.340 0.001 0.000 0.270 81 L C -1.555 175.160 176.870 -0.258 0.000 0.972 81 L CA -0.618 53.967 54.840 -0.424 0.000 0.831 81 L CB 1.990 43.197 42.059 -1.420 0.000 1.273 81 L HN 0.738 nan 8.230 nan 0.000 0.405 82 Q N 5.115 124.850 119.800 -0.109 0.000 2.339 82 Q HA 0.661 5.002 4.340 0.001 0.000 0.268 82 Q C -1.251 174.704 176.000 -0.075 0.000 1.027 82 Q CA -0.745 55.001 55.803 -0.094 0.000 0.759 82 Q CB 1.920 30.626 28.738 -0.053 0.000 1.244 82 Q HN 0.601 nan 8.270 nan 0.000 0.464 83 I N 2.135 122.635 120.570 -0.116 0.000 2.396 83 I HA 0.359 4.529 4.170 0.001 0.000 0.292 83 I C 0.281 176.313 176.117 -0.143 0.000 0.999 83 I CA -0.071 61.154 61.300 -0.125 0.000 1.310 83 I CB 1.635 39.577 38.000 -0.097 0.000 1.404 83 I HN 0.754 nan 8.210 nan 0.000 0.496 84 S N 4.209 119.804 115.700 -0.177 0.000 2.677 84 S HA 0.586 5.056 4.470 0.001 0.000 0.304 84 S C -0.293 174.219 174.600 -0.145 0.000 1.108 84 S CA -0.904 57.213 58.200 -0.138 0.000 0.944 84 S CB 1.569 64.695 63.200 -0.124 0.000 1.127 84 S HN 0.524 nan 8.310 nan 0.000 0.511 85 K N 0.514 120.852 120.400 -0.103 0.000 3.490 85 K HA -0.106 4.215 4.320 0.001 0.000 0.273 85 K C 0.082 176.632 176.600 -0.084 0.000 0.916 85 K CA 0.790 57.025 56.287 -0.086 0.000 0.718 85 K CB -2.487 29.957 32.500 -0.093 0.000 1.477 85 K HN 1.065 nan 8.250 nan 0.000 0.452 86 V N 0.009 119.885 119.914 -0.063 0.000 2.415 86 V HA 0.193 4.314 4.120 0.001 0.000 0.267 86 V C 1.116 177.203 176.094 -0.013 0.000 1.042 86 V CA -0.511 61.764 62.300 -0.041 0.000 1.000 86 V CB 0.526 32.337 31.823 -0.021 0.000 1.015 86 V HN 0.448 nan 8.190 nan 0.000 0.478 87 R N 3.434 123.929 120.500 -0.009 0.000 2.541 87 R HA 0.445 4.786 4.340 0.001 0.000 0.263 87 R C 1.397 177.721 176.300 0.041 0.000 1.112 87 R CA 0.072 56.179 56.100 0.012 0.000 1.170 87 R CB 0.995 31.297 30.300 0.004 0.000 1.167 87 R HN 0.737 nan 8.270 nan 0.000 0.582 88 S N -0.237 115.491 115.700 0.047 0.000 2.447 88 S HA -0.116 4.355 4.470 0.001 0.000 0.233 88 S C 1.166 175.812 174.600 0.077 0.000 1.006 88 S CA 1.065 59.304 58.200 0.066 0.000 0.957 88 S CB -0.116 63.120 63.200 0.060 0.000 0.773 88 S HN 0.748 nan 8.310 nan 0.000 0.507 89 E N 1.583 121.826 120.200 0.071 0.000 2.265 89 E HA -0.051 4.300 4.350 0.001 0.000 0.196 89 E C 1.087 177.755 176.600 0.113 0.000 0.996 89 E CA 1.030 57.479 56.400 0.082 0.000 0.832 89 E CB -0.239 29.506 29.700 0.075 0.000 0.756 89 E HN 0.573 nan 8.360 nan 0.000 0.491 90 D N -0.276 120.206 120.400 0.137 0.000 2.363 90 D HA -0.043 4.598 4.640 0.001 0.000 0.220 90 D C -0.085 176.365 176.300 0.250 0.000 0.994 90 D CA 0.553 54.690 54.000 0.228 0.000 0.890 90 D CB -0.117 40.803 40.800 0.200 0.000 0.906 90 D HN 0.006 nan 8.370 nan 0.000 0.530 91 T N 1.547 116.199 114.554 0.163 0.000 2.775 91 T HA 0.472 4.823 4.350 0.001 0.000 0.281 91 T C 0.201 174.970 174.700 0.116 0.000 0.908 91 T CA -0.096 62.096 62.100 0.153 0.000 1.123 91 T CB 0.359 69.300 68.868 0.122 0.000 0.879 91 T HN 0.105 nan 8.240 nan 0.000 0.547 92 A N 3.332 126.236 122.820 0.141 0.000 2.536 92 A HA 0.736 5.057 4.320 0.001 0.000 0.293 92 A C -1.768 175.807 177.584 -0.015 0.000 1.119 92 A CA -0.878 51.149 52.037 -0.017 0.000 0.654 92 A CB 0.889 19.764 19.000 -0.209 0.000 1.291 92 A HN 0.582 nan 8.150 nan 0.000 0.439 93 L N 0.703 121.837 121.223 -0.149 0.000 2.275 93 L HA 0.638 4.979 4.340 0.001 0.000 0.288 93 L C -1.535 175.140 176.870 -0.325 0.000 1.046 93 L CA -0.031 54.702 54.840 -0.179 0.000 0.805 93 L CB 0.366 42.267 42.059 -0.264 0.000 1.193 93 L HN 0.537 nan 8.230 nan 0.000 0.426 94 Y N 4.838 125.076 120.300 -0.103 0.000 2.335 94 Y HA 0.429 4.979 4.550 0.001 0.000 0.339 94 Y C -0.837 175.141 175.900 0.129 0.000 0.987 94 Y CA -0.167 57.997 58.100 0.106 0.000 1.140 94 Y CB 0.897 39.464 38.460 0.178 0.000 1.173 94 Y HN 0.431 nan 8.280 nan 0.000 0.486 95 Y N 2.250 122.816 120.300 0.445 0.000 2.360 95 Y HA 0.443 4.994 4.550 0.001 0.000 0.337 95 Y C 0.237 176.184 175.900 0.079 0.000 1.039 95 Y CA -1.472 56.809 58.100 0.303 0.000 1.109 95 Y CB 1.186 39.888 38.460 0.402 0.000 1.201 95 Y HN 0.683 nan 8.280 nan 0.000 0.458 96 c N 1.749 120.273 118.600 -0.127 0.000 2.319 96 c HA 0.975 5.545 4.570 0.001 0.000 0.335 96 c C -0.073 173.829 174.090 -0.314 0.000 1.274 96 c CA -0.646 55.289 56.329 -0.656 0.000 1.806 96 c CB -0.518 41.279 42.510 -1.188 0.000 2.329 96 c HN 0.971 nan 8.230 nan 0.000 0.524 97 A N 4.916 127.536 122.820 -0.334 0.000 2.356 97 A HA 0.759 5.080 4.320 0.001 0.000 0.310 97 A C -0.229 177.244 177.584 -0.185 0.000 1.075 97 A CA -0.646 51.189 52.037 -0.337 0.000 0.746 97 A CB 0.794 19.430 19.000 -0.606 0.000 1.221 97 A HN 1.053 nan 8.150 nan 0.000 0.443 98 R N 2.758 123.148 120.500 -0.183 0.000 2.389 98 R HA 0.493 4.834 4.340 0.001 0.000 0.295 98 R C -1.134 175.144 176.300 -0.037 0.000 1.075 98 R CA -0.194 55.821 56.100 -0.141 0.000 1.005 98 R CB 0.264 30.311 30.300 -0.423 0.000 0.987 98 R HN 0.721 nan 8.270 nan 0.000 0.452 99 L N 4.635 125.943 121.223 0.142 0.000 2.343 99 L HA 0.503 4.844 4.340 0.001 0.000 0.275 99 L C -0.744 176.357 176.870 0.386 0.000 1.056 99 L CA -0.610 54.350 54.840 0.200 0.000 0.804 99 L CB 1.144 43.341 42.059 0.230 0.000 1.203 99 L HN 0.663 nan 8.230 nan 0.000 0.440 100 Y N 1.467 121.657 120.300 -0.183 0.000 2.853 100 Y HA 0.478 5.029 4.550 0.002 0.000 0.326 100 Y C -1.321 173.629 175.900 -1.583 0.000 1.384 100 Y CA -1.223 56.415 58.100 -0.771 0.000 1.077 100 Y CB 1.598 39.767 38.460 -0.485 0.000 1.395 100 Y HN 0.425 nan 8.280 nan 0.000 0.451 101 Y N -0.982 118.042 120.300 -2.126 0.000 2.609 101 Y HA 0.823 5.374 4.550 0.002 0.000 0.342 101 Y C 0.127 175.440 175.900 -0.979 0.000 1.058 101 Y CA -0.678 56.394 58.100 -1.713 0.000 1.055 101 Y CB 1.274 38.622 38.460 -1.853 0.000 1.292 101 Y HN 0.613 nan 8.280 nan 0.000 0.476 102 G N -0.055 108.554 108.800 -0.317 0.000 2.651 102 G HA2 -0.010 3.951 3.960 0.001 0.000 0.226 102 G HA3 -0.010 3.951 3.960 0.001 0.000 0.226 102 G C 0.234 175.058 174.900 -0.126 0.000 1.542 102 G CA 0.006 44.995 45.100 -0.184 0.000 0.868 102 G HN 0.618 nan 8.290 nan 0.000 0.588 103 Y N 0.831 121.151 120.300 0.035 0.000 2.457 103 Y HA 0.296 4.847 4.550 0.001 0.000 0.292 103 Y C 2.277 178.071 175.900 -0.175 0.000 1.125 103 Y CA 0.580 58.677 58.100 -0.005 0.000 1.254 103 Y CB 0.495 39.006 38.460 0.085 0.000 1.012 103 Y HN 0.447 nan 8.280 nan 0.000 0.555 104 G N -2.840 105.882 108.800 -0.131 0.000 3.468 104 G HA2 -0.141 3.820 3.960 0.001 0.000 0.219 104 G HA3 -0.141 3.820 3.960 0.001 0.000 0.219 104 G C -0.600 174.009 174.900 -0.485 0.000 0.968 104 G CA -0.716 44.076 45.100 -0.513 0.000 0.851 104 G HN 0.114 nan 8.290 nan 0.000 0.524 105 Y N 1.059 121.327 120.300 -0.053 0.000 2.436 105 Y HA 0.533 5.083 4.550 0.001 0.000 0.343 105 Y C 0.348 176.239 175.900 -0.016 0.000 1.008 105 Y CA -1.087 57.032 58.100 0.031 0.000 1.241 105 Y CB 0.233 38.721 38.460 0.046 0.000 1.153 105 Y HN 0.161 nan 8.280 nan 0.000 0.521 106 W N 4.650 125.850 121.300 -0.167 0.000 2.190 106 W HA 0.273 4.934 4.660 0.001 0.000 0.330 106 W C -0.303 176.080 176.519 -0.226 0.000 1.299 106 W CA -0.650 56.497 57.345 -0.330 0.000 1.215 106 W CB -0.043 29.138 29.460 -0.465 0.000 1.147 106 W HN 0.443 nan 8.180 nan 0.000 0.563 107 Y N -0.199 120.098 120.300 -0.004 0.000 2.630 107 Y HA 0.704 5.255 4.550 0.001 0.000 0.337 107 Y C -1.081 174.753 175.900 -0.110 0.000 1.051 107 Y CA -3.661 54.449 58.100 0.017 0.000 1.121 107 Y CB 0.188 38.703 38.460 0.092 0.000 1.299 107 Y HN 0.205 nan 8.280 nan 0.000 0.498 108 F N 2.283 122.471 119.950 0.397 0.000 2.377 108 F HA 0.226 4.754 4.527 0.001 0.000 0.360 108 F C 1.200 177.137 175.800 0.229 0.000 1.147 108 F CA -0.391 57.685 58.000 0.126 0.000 1.170 108 F CB 0.279 39.164 39.000 -0.191 0.000 1.339 108 F HN 0.721 nan 8.300 nan 0.000 0.552 109 D N 2.220 122.826 120.400 0.342 0.000 2.081 109 D HA -0.110 4.531 4.640 0.001 0.000 0.194 109 D C 0.041 176.423 176.300 0.137 0.000 0.986 109 D CA 1.543 55.727 54.000 0.307 0.000 0.837 109 D CB 0.342 41.294 40.800 0.253 0.000 0.985 109 D HN 0.120 nan 8.370 nan 0.000 0.448 110 V N 0.446 120.367 119.914 0.011 0.000 2.531 110 V HA 0.343 4.464 4.120 0.001 0.000 0.301 110 V C -0.995 175.123 176.094 0.039 0.000 1.034 110 V CA -0.901 61.413 62.300 0.023 0.000 0.865 110 V CB 1.610 33.325 31.823 -0.180 0.000 0.995 110 V HN 0.145 nan 8.190 nan 0.000 0.424 111 W N 2.273 123.531 121.300 -0.070 0.000 2.516 111 W HA 0.742 5.402 4.660 0.000 0.000 0.343 111 W C 0.924 177.435 176.519 -0.013 0.000 1.094 111 W CA -0.208 57.110 57.345 -0.045 0.000 1.250 111 W CB 1.061 30.442 29.460 -0.132 0.000 1.308 111 W HN 0.774 nan 8.180 nan 0.000 0.588 112 G N 0.399 109.365 108.800 0.275 0.000 2.486 112 G HA2 0.413 4.374 3.960 0.001 0.000 0.272 112 G HA3 0.413 4.374 3.960 0.001 0.000 0.272 112 G C 0.459 175.547 174.900 0.313 0.000 1.426 112 G CA 0.046 45.278 45.100 0.220 0.000 1.058 112 G HN 0.661 nan 8.290 nan 0.000 0.531 113 A N -2.086 120.875 122.820 0.235 0.000 2.220 113 A HA 0.600 4.921 4.320 0.001 0.000 0.211 113 A C 1.265 178.968 177.584 0.199 0.000 1.176 113 A CA 1.304 53.469 52.037 0.215 0.000 0.834 113 A CB -0.531 18.537 19.000 0.114 0.000 0.868 113 A HN 2.500 nan 8.150 nan 0.000 0.488 114 G N -1.624 107.263 108.800 0.144 0.000 2.663 114 G HA2 0.203 4.164 3.960 0.001 0.000 0.686 114 G HA3 0.203 4.164 3.960 0.001 0.000 0.686 114 G C -0.531 174.377 174.900 0.013 0.000 1.246 114 G CA -0.455 44.587 45.100 -0.098 0.000 0.795 114 G HN 0.839 nan 8.290 nan 0.000 0.627 115 T N 0.771 115.359 114.554 0.056 0.000 2.876 115 T HA 0.745 5.096 4.350 0.001 0.000 0.289 115 T C 0.066 174.820 174.700 0.090 0.000 1.014 115 T CA -0.267 61.883 62.100 0.082 0.000 0.986 115 T CB 1.959 70.903 68.868 0.126 0.000 1.021 115 T HN 0.871 nan 8.240 nan 0.000 0.458 116 T N 1.945 116.532 114.554 0.055 0.000 2.837 116 T HA 0.555 4.906 4.350 0.001 0.000 0.285 116 T C -0.199 174.560 174.700 0.098 0.000 0.984 116 T CA -0.609 61.532 62.100 0.069 0.000 1.049 116 T CB 1.034 69.903 68.868 0.001 0.000 0.947 116 T HN 0.394 nan 8.240 nan 0.000 0.472 117 V N 3.806 123.818 119.914 0.163 0.000 2.409 117 V HA 0.444 4.564 4.120 0.001 0.000 0.291 117 V C 0.017 176.192 176.094 0.136 0.000 1.020 117 V CA -0.782 61.594 62.300 0.127 0.000 0.848 117 V CB 1.777 33.661 31.823 0.101 0.000 0.990 117 V HN 1.065 nan 8.190 nan 0.000 0.430 118 T N 3.916 118.536 114.554 0.110 0.000 2.772 118 T HA 0.457 4.808 4.350 0.001 0.000 0.288 118 T C -0.255 174.534 174.700 0.148 0.000 0.994 118 T CA -0.492 61.687 62.100 0.131 0.000 0.951 118 T CB 1.441 70.383 68.868 0.122 0.000 0.933 118 T HN 0.273 nan 8.240 nan 0.000 0.447 119 V N 3.526 123.524 119.914 0.140 0.000 2.339 119 V HA 0.612 4.733 4.120 0.001 0.000 0.261 119 V C 0.396 176.570 176.094 0.135 0.000 1.058 119 V CA -0.067 62.303 62.300 0.117 0.000 0.897 119 V CB 0.143 32.020 31.823 0.090 0.000 1.052 119 V HN 1.007 nan 8.190 nan 0.000 0.480 120 S N 3.063 118.851 115.700 0.146 0.000 2.672 120 S HA 0.506 4.977 4.470 0.001 0.000 0.271 120 S C 0.746 175.391 174.600 0.074 0.000 1.171 120 S CA 0.179 58.460 58.200 0.135 0.000 0.817 120 S CB 2.162 65.518 63.200 0.260 0.000 1.150 120 S HN 0.471 nan 8.310 nan 0.000 0.478 121 S N 0.994 116.694 115.700 0.001 0.000 2.506 121 S HA 0.417 4.888 4.470 0.001 0.000 0.230 121 S C 0.911 175.457 174.600 -0.090 0.000 1.066 121 S CA 0.355 58.535 58.200 -0.035 0.000 0.940 121 S CB -0.520 62.651 63.200 -0.049 0.000 0.818 121 S HN 1.206 nan 8.310 nan 0.000 0.518 122 A N 2.678 125.355 122.820 -0.238 0.000 2.608 122 A HA 0.014 4.335 4.320 0.001 0.000 0.239 122 A C 0.180 177.645 177.584 -0.199 0.000 1.018 122 A CA 0.425 52.221 52.037 -0.401 0.000 0.766 122 A CB -0.298 18.068 19.000 -1.056 0.000 0.928 122 A HN 0.426 nan 8.150 nan 0.000 0.512 123 K N 2.096 122.428 120.400 -0.112 0.000 2.489 123 K HA 0.140 4.461 4.320 0.001 0.000 0.278 123 K C 0.479 177.137 176.600 0.098 0.000 1.000 123 K CA 0.487 56.773 56.287 -0.001 0.000 1.012 123 K CB 0.196 32.692 32.500 -0.008 0.000 0.903 123 K HN 0.702 nan 8.250 nan 0.000 0.485 124 T N 2.848 117.493 114.554 0.153 0.000 2.871 124 T HA 0.002 4.353 4.350 0.001 0.000 0.296 124 T C -0.034 174.762 174.700 0.160 0.000 0.998 124 T CA 0.362 62.587 62.100 0.208 0.000 1.162 124 T CB 0.153 69.088 68.868 0.112 0.000 0.947 124 T HN 0.423 nan 8.240 nan 0.000 0.536 125 T N 6.913 121.617 114.554 0.250 0.000 2.879 125 T HA 0.443 4.794 4.350 0.001 0.000 0.290 125 T C -2.500 172.336 174.700 0.228 0.000 0.993 125 T CA -1.252 60.971 62.100 0.205 0.000 0.975 125 T CB 1.838 70.844 68.868 0.229 0.000 0.981 125 T HN 0.311 nan 8.240 nan 0.000 0.439 126 P HA 0.282 nan 4.420 nan 0.000 0.274 126 P C -2.667 174.771 177.300 0.230 0.000 1.231 126 P CA -1.636 61.523 63.100 0.098 0.000 0.790 126 P CB -0.195 31.505 31.700 -0.000 0.000 0.951 127 P HA 0.095 nan 4.420 nan 0.000 0.274 127 P C -0.609 176.727 177.300 0.060 0.000 1.246 127 P CA -0.061 63.185 63.100 0.243 0.000 0.795 127 P CB 0.477 32.260 31.700 0.137 0.000 1.006 128 S N 0.228 115.920 115.700 -0.013 0.000 2.433 128 S HA 0.361 4.831 4.470 0.001 0.000 0.310 128 S C -0.100 174.188 174.600 -0.519 0.000 1.097 128 S CA -0.667 57.361 58.200 -0.286 0.000 1.103 128 S CB 0.789 63.818 63.200 -0.286 0.000 0.992 128 S HN 0.187 nan 8.310 nan 0.000 0.469 129 V N 4.728 124.339 119.914 -0.505 0.000 2.347 129 V HA 0.403 4.524 4.120 0.001 0.000 0.280 129 V C -1.279 174.575 176.094 -0.398 0.000 1.021 129 V CA -0.549 61.539 62.300 -0.353 0.000 0.847 129 V CB 0.062 31.776 31.823 -0.181 0.000 0.990 129 V HN 0.781 nan 8.190 nan 0.000 0.444 130 Y N 6.350 126.683 120.300 0.054 0.000 2.393 130 Y HA 0.572 5.123 4.550 0.001 0.000 0.341 130 Y C -2.280 173.663 175.900 0.071 0.000 0.988 130 Y CA -3.319 54.817 58.100 0.060 0.000 1.078 130 Y CB 1.967 40.465 38.460 0.063 0.000 1.203 130 Y HN 0.417 nan 8.280 nan 0.000 0.453 131 P HA 0.298 nan 4.420 nan 0.000 0.286 131 P C -1.078 176.331 177.300 0.181 0.000 1.269 131 P CA -0.286 62.929 63.100 0.192 0.000 0.787 131 P CB 1.207 33.013 31.700 0.176 0.000 0.920 132 L N 2.861 124.188 121.223 0.173 0.000 2.277 132 L HA 0.710 5.051 4.340 0.001 0.000 0.284 132 L C 0.547 177.473 176.870 0.092 0.000 1.028 132 L CA -0.568 54.348 54.840 0.127 0.000 0.835 132 L CB 1.159 43.291 42.059 0.122 0.000 1.215 132 L HN 0.360 nan 8.230 nan 0.000 0.425 133 A N 4.471 127.349 122.820 0.097 0.000 2.350 133 A HA 0.958 5.279 4.320 0.001 0.000 0.318 133 A C -2.538 175.099 177.584 0.089 0.000 1.132 133 A CA -1.631 50.461 52.037 0.092 0.000 0.811 133 A CB 0.837 19.972 19.000 0.226 0.000 1.313 133 A HN 0.454 nan 8.150 nan 0.000 0.454 134 P HA 0.224 nan 4.420 nan 0.000 0.269 134 P C 0.513 177.873 177.300 0.099 0.000 1.217 134 P CA 0.219 63.372 63.100 0.088 0.000 0.783 134 P CB 0.437 32.211 31.700 0.123 0.000 0.898 135 G N 0.715 109.556 108.800 0.068 0.000 3.102 135 G HA2 0.143 4.103 3.960 0.001 0.000 0.264 135 G HA3 0.143 4.103 3.960 0.001 0.000 0.264 135 G C 0.726 175.659 174.900 0.056 0.000 0.788 135 G CA 0.175 45.309 45.100 0.057 0.000 2.029 135 G HN 0.563 nan 8.290 nan 0.000 0.608 136 S N -1.234 114.508 115.700 0.070 0.000 3.179 136 S HA -0.261 4.210 4.470 0.001 0.000 0.318 136 S C 1.098 175.727 174.600 0.047 0.000 1.261 136 S CA 1.624 59.858 58.200 0.057 0.000 1.003 136 S CB -0.942 62.284 63.200 0.043 0.000 1.094 136 S HN 1.931 nan 8.310 nan 0.000 0.661 137 A N -0.530 122.322 122.820 0.052 0.000 3.399 137 A HA 0.679 5.000 4.320 0.001 0.000 0.262 137 A C -0.096 177.517 177.584 0.049 0.000 1.145 137 A CA 0.418 52.480 52.037 0.042 0.000 0.916 137 A CB 0.088 19.106 19.000 0.031 0.000 1.360 137 A HN 1.365 nan 8.150 nan 0.000 0.628 138 A N 0.597 123.458 122.820 0.067 0.000 2.492 138 A HA 0.524 4.845 4.320 0.001 0.000 0.254 138 A C 1.447 179.063 177.584 0.053 0.000 1.091 138 A CA 0.416 52.497 52.037 0.074 0.000 0.768 138 A CB 0.156 19.228 19.000 0.120 0.000 1.028 138 A HN 1.942 nan 8.150 nan 0.000 0.498 139 A N 3.096 125.940 122.820 0.041 0.000 2.259 139 A HA 0.326 4.647 4.320 0.001 0.000 0.212 139 A C 1.619 179.222 177.584 0.032 0.000 1.178 139 A CA 1.344 53.399 52.037 0.030 0.000 0.734 139 A CB -1.104 17.910 19.000 0.022 0.000 0.774 139 A HN 2.676 nan 8.150 nan 0.000 0.481 140 A N -2.250 120.597 122.820 0.045 0.000 2.596 140 A HA 0.047 4.368 4.320 0.001 0.000 0.300 140 A C 0.965 178.569 177.584 0.034 0.000 1.495 140 A CA 1.033 53.099 52.037 0.048 0.000 0.769 140 A CB -2.239 16.787 19.000 0.043 0.000 1.047 140 A HN 2.119 nan 8.150 nan 0.000 0.436 141 A N 0.044 122.881 122.820 0.028 0.000 2.261 141 A HA 0.610 4.931 4.320 0.001 0.000 0.275 141 A C 1.828 179.422 177.584 0.016 0.000 1.246 141 A CA 0.783 52.831 52.037 0.017 0.000 0.810 141 A CB -0.454 18.552 19.000 0.010 0.000 1.168 141 A HN 1.336 nan 8.150 nan 0.000 0.506 142 S N -0.751 114.954 115.700 0.008 0.000 2.377 142 S HA -0.114 4.356 4.470 0.001 0.000 0.224 142 S C 1.064 175.667 174.600 0.004 0.000 1.042 142 S CA 1.424 59.627 58.200 0.005 0.000 1.086 142 S CB -0.427 62.772 63.200 -0.002 0.000 0.995 142 S HN 0.566 nan 8.310 nan 0.000 0.428 143 M N 0.543 120.138 119.600 -0.008 0.000 2.494 143 M HA 0.532 5.013 4.480 0.001 0.000 0.300 143 M C -0.210 176.078 176.300 -0.020 0.000 1.189 143 M CA -0.479 54.808 55.300 -0.022 0.000 0.982 143 M CB 1.182 33.753 32.600 -0.048 0.000 1.534 143 M HN 0.126 nan 8.290 nan 0.000 0.488 144 V N 0.646 120.535 119.914 -0.043 0.000 2.604 144 V HA 0.566 4.686 4.120 0.001 0.000 0.305 144 V C -0.787 175.202 176.094 -0.175 0.000 1.043 144 V CA -0.203 62.056 62.300 -0.069 0.000 0.888 144 V CB 2.191 34.013 31.823 -0.002 0.000 0.995 144 V HN 0.928 nan 8.190 nan 0.000 0.429 145 T N 8.270 122.718 114.554 -0.177 0.000 2.756 145 T HA 0.615 4.966 4.350 0.001 0.000 0.290 145 T C -0.425 174.105 174.700 -0.284 0.000 0.985 145 T CA -0.099 61.870 62.100 -0.218 0.000 0.955 145 T CB 0.544 69.337 68.868 -0.126 0.000 0.930 145 T HN 0.530 nan 8.240 nan 0.000 0.451 146 L N 2.193 123.172 121.223 -0.407 0.000 2.319 146 L HA 0.965 5.306 4.340 0.001 0.000 0.267 146 L C 0.607 177.287 176.870 -0.316 0.000 1.011 146 L CA -0.982 53.611 54.840 -0.412 0.000 0.818 146 L CB 2.110 43.789 42.059 -0.633 0.000 1.316 146 L HN 0.753 nan 8.230 nan 0.000 0.432 147 G N -0.450 108.317 108.800 -0.054 0.000 2.677 147 G HA2 0.554 4.514 3.960 0.001 0.000 0.291 147 G HA3 0.554 4.514 3.960 0.001 0.000 0.291 147 G C -1.898 173.265 174.900 0.438 0.000 1.435 147 G CA -0.517 44.710 45.100 0.211 0.000 0.826 147 G HN 0.876 nan 8.290 nan 0.000 0.491 148 c N 0.637 119.560 118.600 0.538 0.000 2.626 148 c HA 0.879 5.450 4.570 0.001 0.000 0.310 148 c C -0.441 173.775 174.090 0.211 0.000 1.191 148 c CA -1.056 55.441 56.329 0.279 0.000 1.517 148 c CB 0.500 43.069 42.510 0.099 0.000 2.102 148 c HN 1.119 nan 8.230 nan 0.000 0.479 149 L N 4.949 126.288 121.223 0.193 0.000 2.296 149 L HA 0.839 5.179 4.340 0.001 0.000 0.286 149 L C -0.809 176.163 176.870 0.169 0.000 1.023 149 L CA -0.222 54.739 54.840 0.202 0.000 0.812 149 L CB 1.567 43.762 42.059 0.227 0.000 1.223 149 L HN 0.713 nan 8.230 nan 0.000 0.421 150 V N 5.098 125.111 119.914 0.164 0.000 2.328 150 V HA 0.479 4.600 4.120 0.001 0.000 0.278 150 V C -0.096 176.147 176.094 0.247 0.000 1.021 150 V CA -0.541 61.853 62.300 0.156 0.000 0.838 150 V CB 0.956 32.866 31.823 0.145 0.000 0.999 150 V HN 0.777 nan 8.190 nan 0.000 0.447 151 K N 3.104 123.632 120.400 0.213 0.000 2.371 151 K HA 0.658 4.979 4.320 0.001 0.000 0.251 151 K C 0.439 177.152 176.600 0.188 0.000 0.934 151 K CA -0.108 56.305 56.287 0.211 0.000 0.798 151 K CB 1.883 34.554 32.500 0.285 0.000 1.204 151 K HN 1.005 nan 8.250 nan 0.000 0.427 152 G N 3.655 112.507 108.800 0.088 0.000 2.342 152 G HA2 -0.256 3.705 3.960 0.001 0.000 0.267 152 G HA3 -0.256 3.705 3.960 0.001 0.000 0.267 152 G C -0.999 174.006 174.900 0.175 0.000 0.922 152 G CA 1.006 46.149 45.100 0.071 0.000 1.342 152 G HN 0.583 nan 8.290 nan 0.000 0.430 153 Y N -0.709 119.716 120.300 0.207 0.000 2.545 153 Y HA 0.807 5.358 4.550 0.002 0.000 0.348 153 Y C 0.442 176.575 175.900 0.387 0.000 1.002 153 Y CA -2.453 55.817 58.100 0.283 0.000 1.039 153 Y CB 0.868 39.474 38.460 0.243 0.000 1.271 153 Y HN 0.098 nan 8.280 nan 0.000 0.467 154 F N 2.398 122.662 119.950 0.524 0.000 2.173 154 F HA 0.460 4.987 4.527 0.001 0.000 0.271 154 F C -1.884 174.226 175.800 0.517 0.000 1.153 154 F CA -0.492 57.741 58.000 0.389 0.000 1.095 154 F CB -0.737 38.367 39.000 0.173 0.000 1.055 154 F HN 0.420 nan 8.300 nan 0.000 0.519 155 P HA 0.075 nan 4.420 nan 0.000 0.274 155 P C -0.895 176.351 177.300 -0.090 0.000 1.237 155 P CA -0.108 62.858 63.100 -0.224 0.000 0.793 155 P CB 0.467 32.182 31.700 0.025 0.000 0.977 156 E N 1.998 122.033 120.200 -0.275 0.000 2.392 156 E HA 0.198 4.549 4.350 0.001 0.000 0.259 156 E C -1.900 174.588 176.600 -0.187 0.000 1.108 156 E CA -0.996 55.214 56.400 -0.317 0.000 0.916 156 E CB -0.131 29.269 29.700 -0.501 0.000 0.989 156 E HN 0.420 nan 8.360 nan 0.000 0.432 157 P HA 0.286 nan 4.420 nan 0.000 0.317 157 P C -0.557 176.479 177.300 -0.442 0.000 1.301 157 P CA -0.517 62.422 63.100 -0.268 0.000 0.799 157 P CB 0.826 32.419 31.700 -0.178 0.000 1.344 158 V N -4.262 115.367 119.914 -0.475 0.000 3.166 158 V HA 0.923 5.044 4.120 0.001 0.000 0.317 158 V C -0.545 175.403 176.094 -0.243 0.000 1.136 158 V CA -0.714 61.306 62.300 -0.467 0.000 1.035 158 V CB 1.093 32.519 31.823 -0.662 0.000 1.110 158 V HN 0.737 nan 8.190 nan 0.000 0.450 159 T N -1.036 113.405 114.554 -0.187 0.000 3.089 159 T HA 0.587 4.938 4.350 0.001 0.000 0.340 159 T C -0.646 173.979 174.700 -0.126 0.000 1.008 159 T CA -0.434 61.592 62.100 -0.123 0.000 1.096 159 T CB 0.284 69.100 68.868 -0.086 0.000 1.024 159 T HN 0.802 nan 8.240 nan 0.000 0.477 160 V N 3.123 122.963 119.914 -0.124 0.000 2.686 160 V HA 0.745 4.866 4.120 0.001 0.000 0.295 160 V C 0.900 176.912 176.094 -0.136 0.000 1.055 160 V CA -0.114 62.084 62.300 -0.169 0.000 1.050 160 V CB 1.255 32.987 31.823 -0.151 0.000 0.984 160 V HN 1.092 nan 8.190 nan 0.000 0.482 161 T N 2.946 117.363 114.554 -0.228 0.000 2.868 161 T HA 0.604 4.954 4.350 0.001 0.000 0.306 161 T C -2.019 172.525 174.700 -0.260 0.000 1.224 161 T CA -0.589 61.445 62.100 -0.110 0.000 1.012 161 T CB 1.407 70.246 68.868 -0.049 0.000 1.221 161 T HN 0.496 nan 8.240 nan 0.000 0.499 162 W N 1.687 122.967 121.300 -0.032 0.000 2.666 162 W HA 0.540 5.201 4.660 0.000 0.000 0.334 162 W C 0.277 176.785 176.519 -0.018 0.000 1.051 162 W CA -0.433 56.895 57.345 -0.028 0.000 1.224 162 W CB 0.882 30.316 29.460 -0.043 0.000 1.405 162 W HN 0.824 nan 8.180 nan 0.000 0.513 163 N N 1.617 120.434 118.700 0.196 0.000 2.707 163 N HA -0.247 4.493 4.740 0.001 0.000 0.253 163 N C 0.230 175.780 175.510 0.067 0.000 0.998 163 N CA 1.596 54.716 53.050 0.117 0.000 0.751 163 N CB -1.599 36.966 38.487 0.129 0.000 0.920 163 N HN 0.536 nan 8.380 nan 0.000 0.539 164 S N -2.853 112.865 115.700 0.031 0.000 3.533 164 S HA -0.168 4.303 4.470 0.001 0.000 0.347 164 S C 1.452 176.066 174.600 0.023 0.000 1.101 164 S CA 1.859 60.066 58.200 0.011 0.000 1.009 164 S CB -1.555 61.649 63.200 0.008 0.000 0.916 164 S HN 1.583 nan 8.310 nan 0.000 0.496 165 G N -0.405 108.422 108.800 0.046 0.000 2.213 165 G HA2 -0.338 3.623 3.960 0.001 0.000 0.236 165 G HA3 -0.338 3.623 3.960 0.001 0.000 0.236 165 G C 0.961 175.887 174.900 0.044 0.000 0.991 165 G CA 0.845 45.971 45.100 0.044 0.000 0.629 165 G HN 1.628 nan 8.290 nan 0.000 0.517 166 S N -0.833 114.895 115.700 0.047 0.000 2.447 166 S HA 0.282 4.752 4.470 0.001 0.000 0.233 166 S C 1.100 175.725 174.600 0.042 0.000 1.006 166 S CA 1.118 59.342 58.200 0.039 0.000 0.957 166 S CB 0.128 63.351 63.200 0.039 0.000 0.773 166 S HN 0.683 nan 8.310 nan 0.000 0.507 167 L N 1.988 123.252 121.223 0.068 0.000 2.389 167 L HA 0.627 4.967 4.340 0.001 0.000 0.265 167 L C 0.930 177.824 176.870 0.040 0.000 1.167 167 L CA -0.566 54.305 54.840 0.051 0.000 1.045 167 L CB -0.168 41.943 42.059 0.086 0.000 1.351 167 L HN 0.267 nan 8.230 nan 0.000 0.419 168 A N 3.204 126.028 122.820 0.008 0.000 1.864 168 A HA 0.485 4.806 4.320 0.001 0.000 0.213 168 A C 1.228 178.789 177.584 -0.039 0.000 1.266 168 A CA 0.663 52.699 52.037 -0.001 0.000 0.612 168 A CB -0.585 18.413 19.000 -0.004 0.000 0.940 168 A HN 0.585 nan 8.150 nan 0.000 0.463 169 A N -1.626 121.160 122.820 -0.056 0.000 2.445 169 A HA 0.458 4.778 4.320 0.001 0.000 0.242 169 A C 1.369 178.865 177.584 -0.146 0.000 1.075 169 A CA 0.592 52.577 52.037 -0.087 0.000 0.777 169 A CB -0.539 18.419 19.000 -0.069 0.000 1.013 169 A HN 2.252 nan 8.150 nan 0.000 0.493 170 G N 0.234 108.909 108.800 -0.208 0.000 2.176 170 G HA2 -0.096 3.865 3.960 0.001 0.000 0.232 170 G HA3 -0.096 3.865 3.960 0.001 0.000 0.232 170 G C 0.018 174.654 174.900 -0.441 0.000 0.986 170 G CA 0.016 44.931 45.100 -0.308 0.000 0.643 170 G HN 1.441 nan 8.290 nan 0.000 0.522 171 V N 0.458 120.147 119.914 -0.374 0.000 2.532 171 V HA 0.677 4.798 4.120 0.001 0.000 0.295 171 V C 0.036 175.943 176.094 -0.313 0.000 1.041 171 V CA -0.621 61.487 62.300 -0.319 0.000 0.926 171 V CB 1.599 33.371 31.823 -0.085 0.000 0.992 171 V HN 0.382 nan 8.190 nan 0.000 0.457 172 H N 1.237 120.192 119.070 -0.191 0.000 3.078 172 H HA 0.364 4.920 4.556 0.001 0.000 0.319 172 H C -0.654 174.411 175.328 -0.437 0.000 0.995 172 H CA -0.604 55.228 56.048 -0.360 0.000 1.417 172 H CB 1.472 30.907 29.762 -0.545 0.000 1.598 172 H HN 0.653 nan 8.280 nan 0.000 0.515 173 T N 4.301 118.756 114.554 -0.164 0.000 2.728 173 T HA 0.188 4.538 4.350 0.001 0.000 0.296 173 T C -0.006 174.557 174.700 -0.229 0.000 0.940 173 T CA -0.487 61.542 62.100 -0.118 0.000 1.013 173 T CB 0.062 68.931 68.868 0.003 0.000 0.912 173 T HN 0.192 nan 8.240 nan 0.000 0.484 174 F N 3.681 123.682 119.950 0.084 0.000 2.399 174 F HA 0.363 4.891 4.527 0.002 0.000 0.342 174 F C -1.693 174.133 175.800 0.042 0.000 1.106 174 F CA -2.556 55.473 58.000 0.048 0.000 1.196 174 F CB -0.127 38.903 39.000 0.050 0.000 1.163 174 F HN 0.338 nan 8.300 nan 0.000 0.547 175 P HA 0.080 nan 4.420 nan 0.000 0.265 175 P C -0.694 176.683 177.300 0.127 0.000 1.187 175 P CA -0.094 63.072 63.100 0.111 0.000 0.766 175 P CB 0.409 32.162 31.700 0.088 0.000 0.820 176 A N 2.940 125.814 122.820 0.089 0.000 2.406 176 A HA 0.434 4.755 4.320 0.001 0.000 0.243 176 A C 0.082 177.747 177.584 0.136 0.000 1.082 176 A CA -0.128 51.980 52.037 0.118 0.000 0.786 176 A CB -0.032 19.013 19.000 0.075 0.000 1.029 176 A HN 0.480 nan 8.150 nan 0.000 0.495 177 V N 0.534 120.543 119.914 0.158 0.000 2.487 177 V HA 0.667 4.788 4.120 0.001 0.000 0.298 177 V C -0.553 175.628 176.094 0.145 0.000 1.028 177 V CA -1.018 61.367 62.300 0.141 0.000 0.860 177 V CB 1.187 33.056 31.823 0.076 0.000 0.991 177 V HN 0.877 nan 8.190 nan 0.000 0.427 178 L N 5.646 126.949 121.223 0.134 0.000 2.319 178 L HA 0.659 4.999 4.340 0.001 0.000 0.280 178 L C 0.057 176.896 176.870 -0.052 0.000 1.099 178 L CA 0.496 55.307 54.840 -0.049 0.000 0.828 178 L CB 0.954 42.977 42.059 -0.060 0.000 1.150 178 L HN 1.063 nan 8.230 nan 0.000 0.442 179 Q N 5.010 124.754 119.800 -0.093 0.000 2.334 179 Q HA 0.693 5.033 4.340 0.001 0.000 0.249 179 Q C -0.297 175.661 176.000 -0.071 0.000 0.909 179 Q CA -0.372 55.397 55.803 -0.057 0.000 0.823 179 Q CB 1.175 29.895 28.738 -0.030 0.000 1.353 179 Q HN 1.050 nan 8.270 nan 0.000 0.433 180 A N 2.343 125.123 122.820 -0.067 0.000 2.416 180 A HA 0.038 4.359 4.320 0.001 0.000 0.293 180 A C 1.136 178.652 177.584 -0.114 0.000 1.452 180 A CA 0.894 52.885 52.037 -0.076 0.000 0.738 180 A CB -2.138 16.828 19.000 -0.056 0.000 1.123 180 A HN 2.481 nan 8.150 nan 0.000 0.389 181 A N -1.887 120.847 122.820 -0.143 0.000 2.715 181 A HA -0.093 4.228 4.320 0.001 0.000 0.301 181 A C 0.282 177.759 177.584 -0.177 0.000 1.515 181 A CA 1.908 53.813 52.037 -0.219 0.000 0.816 181 A CB -1.857 16.931 19.000 -0.353 0.000 1.004 181 A HN 1.872 nan 8.150 nan 0.000 0.483 182 L N -1.612 119.525 121.223 -0.142 0.000 2.464 182 L HA 0.595 4.935 4.340 0.001 0.000 0.266 182 L C -0.392 176.297 176.870 -0.302 0.000 0.965 182 L CA -1.053 53.725 54.840 -0.104 0.000 0.833 182 L CB 1.676 43.706 42.059 -0.047 0.000 1.296 182 L HN 0.266 nan 8.230 nan 0.000 0.405 183 Y N 0.830 120.935 120.300 -0.326 0.000 2.301 183 Y HA 0.573 5.124 4.550 0.001 0.000 0.325 183 Y C 0.406 175.919 175.900 -0.645 0.000 1.203 183 Y CA -0.357 57.405 58.100 -0.563 0.000 1.255 183 Y CB 1.810 39.774 38.460 -0.826 0.000 1.232 183 Y HN 0.376 nan 8.280 nan 0.000 0.501 184 T N 4.549 119.051 114.554 -0.088 0.000 3.071 184 T HA 0.632 4.983 4.350 0.001 0.000 0.311 184 T C -1.347 173.437 174.700 0.141 0.000 1.042 184 T CA -0.748 61.373 62.100 0.034 0.000 1.028 184 T CB 0.859 69.754 68.868 0.045 0.000 1.068 184 T HN 0.507 nan 8.240 nan 0.000 0.451 185 L N -0.193 121.162 121.223 0.220 0.000 2.403 185 L HA 1.046 5.386 4.340 0.001 0.000 0.253 185 L C -0.718 176.287 176.870 0.225 0.000 1.045 185 L CA -0.800 54.172 54.840 0.221 0.000 0.845 185 L CB 1.883 44.081 42.059 0.232 0.000 1.447 185 L HN 0.515 nan 8.230 nan 0.000 0.411 186 S N -0.462 115.400 115.700 0.271 0.000 2.599 186 S HA 0.809 5.279 4.470 0.001 0.000 0.287 186 S C -0.928 173.909 174.600 0.395 0.000 1.105 186 S CA -0.735 57.643 58.200 0.298 0.000 0.899 186 S CB 1.733 65.091 63.200 0.263 0.000 1.100 186 S HN 0.819 nan 8.310 nan 0.000 0.482 187 S N 0.847 116.769 115.700 0.371 0.000 2.536 187 S HA 0.765 5.236 4.470 0.001 0.000 0.298 187 S C -0.927 173.936 174.600 0.439 0.000 1.083 187 S CA -0.512 57.929 58.200 0.400 0.000 0.995 187 S CB 1.431 64.904 63.200 0.455 0.000 1.058 187 S HN 0.703 nan 8.310 nan 0.000 0.488 188 S N 2.993 118.830 115.700 0.230 0.000 2.519 188 S HA 0.727 5.198 4.470 0.001 0.000 0.309 188 S C -1.209 173.182 174.600 -0.348 0.000 1.100 188 S CA -0.520 57.695 58.200 0.025 0.000 1.059 188 S CB 1.254 64.565 63.200 0.185 0.000 1.008 188 S HN 0.627 nan 8.310 nan 0.000 0.478 189 V N 4.244 123.753 119.914 -0.674 0.000 2.680 189 V HA 0.757 4.877 4.120 0.001 0.000 0.309 189 V C -0.584 175.178 176.094 -0.554 0.000 1.052 189 V CA -0.147 61.651 62.300 -0.836 0.000 0.908 189 V CB 2.433 33.359 31.823 -1.495 0.000 1.001 189 V HN 0.995 nan 8.190 nan 0.000 0.431 190 T N 5.372 119.671 114.554 -0.426 0.000 2.840 190 T HA 0.660 5.010 4.350 0.001 0.000 0.287 190 T C -0.805 173.746 174.700 -0.247 0.000 0.991 190 T CA -0.318 61.603 62.100 -0.299 0.000 0.964 190 T CB 1.222 69.956 68.868 -0.223 0.000 0.954 190 T HN 0.858 nan 8.240 nan 0.000 0.438 191 V N 2.405 122.191 119.914 -0.212 0.000 3.001 191 V HA 0.756 4.876 4.120 0.001 0.000 0.314 191 V C -2.930 173.126 176.094 -0.065 0.000 1.099 191 V CA -3.436 58.785 62.300 -0.131 0.000 0.989 191 V CB 1.480 33.232 31.823 -0.119 0.000 1.040 191 V HN 0.465 nan 8.190 nan 0.000 0.434 192 P HA 0.064 nan 4.420 nan 0.000 0.260 192 P C 0.979 178.308 177.300 0.047 0.000 1.172 192 P CA 0.641 63.745 63.100 0.006 0.000 0.760 192 P CB 0.764 32.472 31.700 0.013 0.000 0.773 193 S N 2.567 118.299 115.700 0.052 0.000 2.383 193 S HA -0.119 4.352 4.470 0.001 0.000 0.229 193 S C 1.077 175.741 174.600 0.107 0.000 1.030 193 S CA 1.518 59.779 58.200 0.100 0.000 1.002 193 S CB -0.622 62.623 63.200 0.075 0.000 0.829 193 S HN 0.601 nan 8.310 nan 0.000 0.467 194 S N 0.416 116.155 115.700 0.065 0.000 3.864 194 S HA 0.415 4.886 4.470 0.001 0.000 0.202 194 S C 0.372 175.007 174.600 0.057 0.000 1.402 194 S CA 0.236 58.466 58.200 0.050 0.000 1.072 194 S CB 0.325 63.543 63.200 0.030 0.000 1.383 194 S HN 0.281 nan 8.310 nan 0.000 0.458 195 S N 0.137 115.893 115.700 0.093 0.000 2.436 195 S HA 0.163 4.634 4.470 0.001 0.000 0.207 195 S C -1.147 173.582 174.600 0.215 0.000 0.847 195 S CA -0.522 57.745 58.200 0.111 0.000 1.623 195 S CB -0.343 62.910 63.200 0.088 0.000 1.267 195 S HN 0.793 nan 8.310 nan 0.000 0.591 196 W N 2.000 123.298 121.300 -0.004 0.000 3.800 196 W HA 0.503 5.164 4.660 0.001 0.000 0.299 196 W C -2.869 173.652 176.519 0.003 0.000 1.231 196 W CA -1.016 56.330 57.345 0.002 0.000 1.232 196 W CB 1.051 30.509 29.460 -0.003 0.000 1.291 196 W HN -0.111 nan 8.180 nan 0.000 0.514 197 P HA -0.134 nan 4.420 nan 0.000 0.234 197 P C 1.788 178.821 177.300 -0.445 0.000 1.167 197 P CA 1.759 64.133 63.100 -1.210 0.000 0.763 197 P CB 0.226 31.314 31.700 -1.020 0.000 0.835 198 S N -0.136 115.441 115.700 -0.206 0.000 2.426 198 S HA -0.267 4.204 4.470 0.001 0.000 0.259 198 S C 0.808 175.385 174.600 -0.038 0.000 1.096 198 S CA 1.514 59.667 58.200 -0.079 0.000 1.219 198 S CB -0.540 62.653 63.200 -0.012 0.000 1.124 198 S HN 0.273 nan 8.310 nan 0.000 0.436 199 E N -0.255 119.962 120.200 0.027 0.000 2.249 199 E HA 0.430 4.780 4.350 0.001 0.000 0.263 199 E C -0.660 176.026 176.600 0.143 0.000 0.950 199 E CA -0.533 55.910 56.400 0.070 0.000 0.827 199 E CB 1.536 31.290 29.700 0.089 0.000 1.220 199 E HN 0.269 nan 8.360 nan 0.000 0.411 200 T N 0.344 114.982 114.554 0.141 0.000 2.817 200 T HA 0.291 4.641 4.350 0.001 0.000 0.293 200 T C -0.765 174.093 174.700 0.265 0.000 0.964 200 T CA -0.529 61.687 62.100 0.192 0.000 1.085 200 T CB 0.315 69.254 68.868 0.119 0.000 0.921 200 T HN 0.119 nan 8.240 nan 0.000 0.502 201 V N 6.544 126.681 119.914 0.372 0.000 2.350 201 V HA 0.460 4.581 4.120 0.001 0.000 0.285 201 V C 0.373 176.660 176.094 0.320 0.000 1.014 201 V CA -0.797 61.691 62.300 0.314 0.000 0.831 201 V CB 1.494 33.430 31.823 0.188 0.000 1.000 201 V HN 1.130 nan 8.190 nan 0.000 0.433 202 T N 1.125 115.842 114.554 0.271 0.000 2.855 202 T HA 0.409 4.759 4.350 0.001 0.000 0.281 202 T C -0.421 174.272 174.700 -0.011 0.000 1.007 202 T CA -0.594 61.590 62.100 0.140 0.000 1.009 202 T CB 1.595 70.504 68.868 0.069 0.000 0.983 202 T HN 0.579 nan 8.240 nan 0.000 0.455 203 c N 3.953 122.385 118.600 -0.279 0.000 2.225 203 c HA 0.448 5.019 4.570 0.001 0.000 0.323 203 c C -0.008 173.786 174.090 -0.494 0.000 1.164 203 c CA -0.848 54.995 56.329 -0.812 0.000 1.565 203 c CB -1.927 40.093 42.510 -0.816 0.000 2.124 203 c HN 0.943 nan 8.230 nan 0.000 0.461 204 N N 4.299 122.725 118.700 -0.455 0.000 2.602 204 N HA 0.334 5.074 4.740 0.001 0.000 0.238 204 N C -0.682 174.672 175.510 -0.261 0.000 1.084 204 N CA -0.401 52.489 53.050 -0.265 0.000 0.952 204 N CB 0.944 39.329 38.487 -0.169 0.000 1.244 204 N HN 0.399 nan 8.380 nan 0.000 0.512 205 V N 1.288 121.063 119.914 -0.231 0.000 2.498 205 V HA 0.642 4.763 4.120 0.001 0.000 0.279 205 V C 0.269 176.278 176.094 -0.141 0.000 1.048 205 V CA -0.618 61.565 62.300 -0.195 0.000 0.967 205 V CB 0.976 32.691 31.823 -0.180 0.000 0.988 205 V HN 0.694 nan 8.190 nan 0.000 0.473 206 A N 3.590 126.329 122.820 -0.134 0.000 2.353 206 A HA 0.584 4.905 4.320 0.001 0.000 0.299 206 A C -0.766 176.769 177.584 -0.081 0.000 1.089 206 A CA -0.531 51.454 52.037 -0.087 0.000 0.736 206 A CB 0.585 19.542 19.000 -0.072 0.000 1.195 206 A HN 1.018 nan 8.150 nan 0.000 0.447 207 H N 5.430 124.401 119.070 -0.164 0.000 2.691 207 H HA 0.347 4.904 4.556 0.001 0.000 0.281 207 H C -1.772 173.493 175.328 -0.105 0.000 1.121 207 H CA -2.368 53.570 56.048 -0.184 0.000 1.254 207 H CB 1.475 31.119 29.762 -0.197 0.000 1.390 207 H HN 0.445 nan 8.280 nan 0.000 0.491 208 P HA -0.169 nan 4.420 nan 0.000 0.218 208 P C 1.241 178.579 177.300 0.063 0.000 1.149 208 P CA 1.298 64.447 63.100 0.081 0.000 0.817 208 P CB 0.247 31.978 31.700 0.051 0.000 0.785 209 A N 0.679 123.590 122.820 0.152 0.000 2.015 209 A HA -0.098 4.223 4.320 0.001 0.000 0.219 209 A C 2.097 179.595 177.584 -0.142 0.000 1.163 209 A CA 2.000 54.054 52.037 0.028 0.000 0.646 209 A CB -1.134 17.975 19.000 0.182 0.000 0.806 209 A HN 0.404 nan 8.150 nan 0.000 0.448 210 S N -2.431 113.049 115.700 -0.367 0.000 2.593 210 S HA 0.308 4.779 4.470 0.001 0.000 0.236 210 S C 0.665 175.170 174.600 -0.158 0.000 0.991 210 S CA 0.663 58.699 58.200 -0.275 0.000 0.963 210 S CB -0.016 62.951 63.200 -0.389 0.000 0.865 210 S HN 0.643 nan 8.310 nan 0.000 0.488 211 S N 1.386 117.019 115.700 -0.112 0.000 3.119 211 S HA -0.196 4.274 4.470 0.001 0.000 0.298 211 S C 0.672 175.239 174.600 -0.055 0.000 1.294 211 S CA 1.399 59.565 58.200 -0.057 0.000 1.091 211 S CB -2.598 60.578 63.200 -0.039 0.000 1.271 211 S HN 1.094 nan 8.310 nan 0.000 0.693 212 T N -0.126 114.381 114.554 -0.078 0.000 2.899 212 T HA 0.550 4.901 4.350 0.001 0.000 0.295 212 T C -0.438 174.242 174.700 -0.034 0.000 1.033 212 T CA -0.422 61.647 62.100 -0.053 0.000 1.084 212 T CB 1.735 70.569 68.868 -0.058 0.000 0.979 212 T HN 0.372 nan 8.240 nan 0.000 0.532 213 K N 2.021 122.399 120.400 -0.038 0.000 2.695 213 K HA 0.459 4.780 4.320 0.001 0.000 0.255 213 K C -1.880 174.688 176.600 -0.054 0.000 1.016 213 K CA -0.679 55.581 56.287 -0.046 0.000 0.928 213 K CB 1.648 34.123 32.500 -0.042 0.000 1.235 213 K HN 0.569 nan 8.250 nan 0.000 0.467 214 V N 2.917 122.789 119.914 -0.071 0.000 2.472 214 V HA 0.355 4.475 4.120 0.001 0.000 0.290 214 V C -0.360 175.677 176.094 -0.095 0.000 1.037 214 V CA -0.586 61.668 62.300 -0.076 0.000 0.908 214 V CB 1.692 33.463 31.823 -0.085 0.000 0.985 214 V HN 0.723 nan 8.190 nan 0.000 0.454 215 D N 3.345 123.699 120.400 -0.077 0.000 2.432 215 D HA 0.286 4.926 4.640 0.001 0.000 0.265 215 D C -0.320 175.944 176.300 -0.059 0.000 1.160 215 D CA -0.498 53.454 54.000 -0.080 0.000 0.911 215 D CB 1.672 42.440 40.800 -0.052 0.000 1.052 215 D HN 0.335 nan 8.370 nan 0.000 0.508 216 K N 1.350 121.700 120.400 -0.083 0.000 2.174 216 K HA 0.257 4.578 4.320 0.001 0.000 0.275 216 K C -0.336 176.268 176.600 0.008 0.000 1.015 216 K CA -0.486 55.781 56.287 -0.034 0.000 0.933 216 K CB 1.214 33.690 32.500 -0.040 0.000 1.025 216 K HN 0.016 nan 8.250 nan 0.000 0.463 217 K N 4.979 125.420 120.400 0.069 0.000 2.307 217 K HA 0.301 4.621 4.320 0.001 0.000 0.263 217 K C -0.584 176.131 176.600 0.192 0.000 0.973 217 K CA -0.662 55.703 56.287 0.131 0.000 0.846 217 K CB 0.687 33.253 32.500 0.111 0.000 1.100 217 K HN 0.493 nan 8.250 nan 0.000 0.438 218 I N 6.422 127.162 120.570 0.283 0.000 2.460 218 I HA -0.003 4.168 4.170 0.001 0.000 0.297 218 I C 0.236 176.617 176.117 0.439 0.000 1.139 218 I CA -0.159 61.347 61.300 0.343 0.000 1.340 218 I CB -0.370 37.811 38.000 0.302 0.000 1.444 218 I HN 0.322 nan 8.210 nan 0.000 0.557 219 V N 7.005 127.096 119.914 0.295 0.000 2.387 219 V HA 0.265 4.385 4.120 0.001 0.000 0.260 219 V C -1.955 174.282 176.094 0.239 0.000 1.054 219 V CA -1.765 60.665 62.300 0.217 0.000 0.967 219 V CB 0.076 31.980 31.823 0.134 0.000 1.036 219 V HN 0.524 nan 8.190 nan 0.000 0.481 220 P HA 0.129 nan 4.420 nan 0.000 0.264 220 P C 0.132 177.488 177.300 0.092 0.000 1.236 220 P CA -0.100 63.083 63.100 0.138 0.000 0.811 220 P CB 0.235 31.765 31.700 -0.283 0.000 0.840 221 R N 2.477 123.060 120.500 0.139 0.000 3.588 221 R HA 0.091 4.432 4.340 0.001 0.000 0.321 221 R C 0.989 177.319 176.300 0.050 0.000 0.664 221 R CA 0.039 56.192 56.100 0.089 0.000 1.038 221 R CB -0.393 29.963 30.300 0.093 0.000 0.907 221 R HN 0.525 nan 8.270 nan 0.000 0.358 222 A N 0.000 122.839 122.820 0.031 0.000 2.254 222 A HA 0.000 4.321 4.320 0.001 0.000 0.244 222 A CA 0.000 52.044 52.037 0.011 0.000 0.836 222 A CB 0.000 19.001 19.000 0.001 0.000 0.831 222 A HN 0.000 nan 8.150 nan 0.000 0.486