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 3eek_1_A DATA FIRST_RESID 3 DATA SEQUENCE KVPVVGIVAA LLPEMGIGFQ GNLPWRLAKE MKYFREVTTL TNDNSKQNVV DATA SEQUENCE IMGRKTWESI PQKFRPLPKR INVVVSRSFD GELRKVEDGI YHSNSLRNCL DATA SEQUENCE TALQSSLANE NKIERIYIIG GGEIYRQSMD LADHWLITKI MPLPETTIPQ DATA SEQUENCE MDTFLQKQEL EQRFYDNSDK LVDFLPSSIQ LEGRLTSQEW NGELVKGLPV DATA SEQUENCE QEKGYQFYFT LYTKKLEHHH HHHHH 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.592 176.600 -0.014 0.000 0.988 3 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 3 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 4 V N 4.505 124.403 119.914 -0.026 0.000 2.465 4 V HA 0.450 4.718 4.120 0.248 0.000 0.279 4 V C -2.327 173.742 176.094 -0.042 0.000 1.045 4 V CA -1.869 60.404 62.300 -0.044 0.000 0.938 4 V CB 1.298 33.085 31.823 -0.060 0.000 0.986 4 V HN 0.153 nan 8.190 nan 0.000 0.467 5 P HA 0.141 nan 4.420 nan 0.000 0.268 5 P C -0.854 176.406 177.300 -0.067 0.000 1.205 5 P CA -0.016 63.085 63.100 0.002 0.000 0.771 5 P CB 0.509 32.236 31.700 0.044 0.000 0.858 6 V N 4.716 124.611 119.914 -0.032 0.000 2.347 6 V HA 0.258 4.527 4.120 0.248 0.000 0.280 6 V C 0.008 176.047 176.094 -0.092 0.000 1.021 6 V CA -0.416 61.830 62.300 -0.089 0.000 0.847 6 V CB 1.605 33.391 31.823 -0.062 0.000 0.990 6 V HN 0.228 nan 8.190 nan 0.000 0.444 7 V N 4.194 124.007 119.914 -0.169 0.000 2.407 7 V HA 0.646 4.914 4.120 0.248 0.000 0.291 7 V C 0.714 176.728 176.094 -0.133 0.000 1.018 7 V CA -0.531 61.711 62.300 -0.098 0.000 0.842 7 V CB 1.739 33.584 31.823 0.035 0.000 0.996 7 V HN 0.877 nan 8.190 nan 0.000 0.426 8 G N 3.940 112.436 108.800 -0.506 0.000 2.415 8 G HA2 0.636 4.745 3.960 0.248 0.000 0.269 8 G HA3 0.636 4.745 3.960 0.248 0.000 0.269 8 G C -0.865 174.047 174.900 0.020 0.000 1.209 8 G CA -0.253 44.513 45.100 -0.556 0.000 0.835 8 G HN 0.731 nan 8.290 nan 0.000 0.534 9 I N 1.768 122.528 120.570 0.316 0.000 2.569 9 I HA 0.703 5.022 4.170 0.248 0.000 0.290 9 I C -1.263 175.093 176.117 0.398 0.000 1.088 9 I CA -0.900 60.639 61.300 0.398 0.000 1.047 9 I CB 2.103 40.347 38.000 0.406 0.000 1.237 9 I HN 0.474 nan 8.210 nan 0.000 0.421 10 V N 6.319 126.403 119.914 0.284 0.000 3.098 10 V HA 0.818 5.086 4.120 0.248 0.000 0.294 10 V C -1.331 174.836 176.094 0.123 0.000 1.351 10 V CA -0.176 62.206 62.300 0.137 0.000 0.999 10 V CB 2.165 33.852 31.823 -0.227 0.000 1.104 10 V HN 0.885 nan 8.190 nan 0.000 0.438 11 A N 4.565 127.458 122.820 0.122 0.000 2.271 11 A HA 0.994 5.462 4.320 0.248 0.000 0.317 11 A C -0.138 177.542 177.584 0.160 0.000 1.245 11 A CA 0.134 52.236 52.037 0.108 0.000 0.857 11 A CB 1.117 20.238 19.000 0.201 0.000 1.175 11 A HN 2.068 nan 8.150 nan 0.000 0.512 12 A N 2.353 125.165 122.820 -0.014 0.000 2.393 12 A HA 0.679 5.147 4.320 0.248 0.000 0.306 12 A C -1.005 176.511 177.584 -0.112 0.000 1.050 12 A CA -0.484 51.562 52.037 0.016 0.000 0.724 12 A CB 1.052 20.015 19.000 -0.062 0.000 1.248 12 A HN 1.152 nan 8.150 nan 0.000 0.424 13 L N 3.000 124.220 121.223 -0.006 0.000 2.281 13 L HA 0.462 4.951 4.340 0.248 0.000 0.285 13 L C -0.368 176.503 176.870 0.003 0.000 1.074 13 L CA -0.133 54.649 54.840 -0.096 0.000 0.817 13 L CB 0.461 42.544 42.059 0.041 0.000 1.168 13 L HN 0.666 nan 8.230 nan 0.000 0.434 14 L N 6.962 128.142 121.223 -0.071 0.000 2.464 14 L HA 0.304 4.793 4.340 0.248 0.000 0.264 14 L C -1.216 175.823 176.870 0.281 0.000 1.199 14 L CA -1.278 53.599 54.840 0.061 0.000 0.818 14 L CB 0.258 42.294 42.059 -0.039 0.000 1.102 14 L HN 0.555 nan 8.230 nan 0.000 0.473 15 P HA -0.006 nan 4.420 nan 0.000 0.245 15 P C 0.526 177.908 177.300 0.137 0.000 1.203 15 P CA 0.579 63.824 63.100 0.241 0.000 0.792 15 P CB 0.429 32.247 31.700 0.197 0.000 0.997 16 E N 0.151 120.446 120.200 0.158 0.000 2.427 16 E HA 0.067 4.566 4.350 0.248 0.000 0.196 16 E C 0.978 177.719 176.600 0.235 0.000 1.028 16 E CA -0.001 56.487 56.400 0.147 0.000 0.864 16 E CB -0.528 29.260 29.700 0.145 0.000 0.813 16 E HN 0.287 nan 8.360 nan 0.000 0.514 17 M N 0.116 119.825 119.600 0.181 0.000 2.297 17 M HA -0.150 4.479 4.480 0.248 0.000 0.200 17 M C 0.466 176.890 176.300 0.208 0.000 0.414 17 M CA 0.662 56.034 55.300 0.119 0.000 0.449 17 M CB -1.813 30.785 32.600 -0.003 0.000 1.436 17 M HN 0.078 nan 8.290 nan 0.000 0.912 18 G N 0.947 109.891 108.800 0.241 0.000 2.442 18 G HA2 0.498 4.607 3.960 0.248 0.000 0.249 18 G HA3 0.498 4.607 3.960 0.248 0.000 0.249 18 G C 0.714 175.607 174.900 -0.011 0.000 1.263 18 G CA -0.077 44.970 45.100 -0.089 0.000 0.846 18 G HN 0.826 nan 8.290 nan 0.000 0.555 19 I N -0.595 119.869 120.570 -0.176 0.000 4.655 19 I HA 0.561 4.880 4.170 0.248 0.000 0.333 19 I C 0.630 176.578 176.117 -0.282 0.000 1.312 19 I CA -0.133 61.119 61.300 -0.080 0.000 1.270 19 I CB 0.877 38.885 38.000 0.014 0.000 1.318 19 I HN 0.636 nan 8.210 nan 0.000 0.456 20 G N 0.884 109.497 108.800 -0.312 0.000 2.623 20 G HA2 0.580 4.689 3.960 0.248 0.000 0.290 20 G HA3 0.580 4.689 3.960 0.248 0.000 0.290 20 G C -2.333 172.493 174.900 -0.124 0.000 1.437 20 G CA -0.508 44.431 45.100 -0.269 0.000 0.798 20 G HN 0.047 nan 8.290 nan 0.000 0.488 21 F N 0.333 120.126 119.950 -0.261 0.000 2.623 21 F HA 0.453 5.129 4.527 0.248 0.000 0.323 21 F C 0.340 176.057 175.800 -0.138 0.000 1.158 21 F CA -0.467 57.426 58.000 -0.179 0.000 1.030 21 F CB 1.797 40.704 39.000 -0.154 0.000 1.280 21 F HN 0.702 nan 8.300 nan 0.000 0.474 22 Q N 4.492 123.894 119.800 -0.663 0.000 2.451 22 Q HA -0.202 4.286 4.340 0.248 0.000 0.305 22 Q C 1.081 176.901 176.000 -0.300 0.000 1.345 22 Q CA 1.247 56.703 55.803 -0.579 0.000 0.854 22 Q CB -1.572 26.672 28.738 -0.824 0.000 1.162 22 Q HN 1.666 nan 8.270 nan 0.000 0.440 23 G N -0.993 107.678 108.800 -0.215 0.000 2.184 23 G HA2 -0.298 3.811 3.960 0.248 0.000 0.264 23 G HA3 -0.298 3.811 3.960 0.248 0.000 0.264 23 G C -0.013 174.799 174.900 -0.148 0.000 0.975 23 G CA 0.385 45.393 45.100 -0.152 0.000 0.642 23 G HN 0.435 nan 8.290 nan 0.000 0.536 24 N N -0.615 117.985 118.700 -0.166 0.000 2.380 24 N HA 0.577 5.465 4.740 0.248 0.000 0.290 24 N C 0.196 175.556 175.510 -0.249 0.000 1.236 24 N CA -0.776 52.168 53.050 -0.178 0.000 0.780 24 N CB 1.280 39.681 38.487 -0.143 0.000 1.438 24 N HN 0.124 nan 8.380 nan 0.000 0.491 25 L N 1.652 122.672 121.223 -0.338 0.000 2.453 25 L HA 0.166 4.655 4.340 0.248 0.000 0.272 25 L C -1.230 175.250 176.870 -0.650 0.000 1.182 25 L CA -1.010 53.465 54.840 -0.609 0.000 0.858 25 L CB 0.190 41.874 42.059 -0.625 0.000 1.120 25 L HN 0.356 nan 8.230 nan 0.000 0.474 26 P HA 0.016 nan 4.420 nan 0.000 0.249 26 P C -1.116 176.024 177.300 -0.267 0.000 1.229 26 P CA 0.330 63.117 63.100 -0.521 0.000 0.788 26 P CB 0.119 31.564 31.700 -0.426 0.000 1.072 27 W N -1.239 119.997 121.300 -0.106 0.000 3.038 27 W HA 0.654 5.463 4.660 0.250 0.000 0.347 27 W C -0.823 175.638 176.519 -0.097 0.000 1.219 27 W CA -1.412 55.871 57.345 -0.102 0.000 1.142 27 W CB 0.792 30.067 29.460 -0.308 0.000 1.484 27 W HN -0.435 nan 8.180 nan 0.000 0.586 28 R N 1.861 122.495 120.500 0.223 0.000 2.472 28 R HA 0.582 5.071 4.340 0.248 0.000 0.294 28 R C -1.997 174.394 176.300 0.152 0.000 1.243 28 R CA -0.413 55.759 56.100 0.121 0.000 1.023 28 R CB 0.353 30.689 30.300 0.059 0.000 1.157 28 R HN 0.740 nan 8.270 nan 0.000 0.530 29 L N 4.632 125.938 121.223 0.139 0.000 2.353 29 L HA 0.486 4.975 4.340 0.248 0.000 0.270 29 L C 1.140 178.048 176.870 0.064 0.000 1.003 29 L CA -0.627 54.256 54.840 0.072 0.000 0.862 29 L CB 1.870 43.851 42.059 -0.130 0.000 1.221 29 L HN 0.796 nan 8.230 nan 0.000 0.430 30 A N 3.038 125.911 122.820 0.087 0.000 1.917 30 A HA -0.177 4.291 4.320 0.248 0.000 0.219 30 A C 2.172 179.831 177.584 0.123 0.000 1.182 30 A CA 1.606 53.693 52.037 0.083 0.000 0.633 30 A CB -0.187 18.858 19.000 0.075 0.000 0.819 30 A HN 0.731 nan 8.150 nan 0.000 0.448 31 K N -0.956 119.554 120.400 0.182 0.000 2.148 31 K HA -0.128 4.340 4.320 0.248 0.000 0.204 31 K C 2.072 178.878 176.600 0.344 0.000 1.050 31 K CA 1.133 57.583 56.287 0.272 0.000 0.942 31 K CB -0.086 32.627 32.500 0.355 0.000 0.724 31 K HN 0.484 nan 8.250 nan 0.000 0.446 32 E N 1.156 121.471 120.200 0.191 0.000 2.046 32 E HA -0.160 4.339 4.350 0.248 0.000 0.190 32 E C 1.914 178.657 176.600 0.239 0.000 0.982 32 E CA 1.011 57.477 56.400 0.110 0.000 0.800 32 E CB 0.007 29.463 29.700 -0.406 0.000 0.756 32 E HN 0.094 nan 8.360 nan 0.000 0.449 33 M N 1.367 121.058 119.600 0.153 0.000 2.159 33 M HA -0.144 4.485 4.480 0.248 0.000 0.263 33 M C 2.085 178.511 176.300 0.211 0.000 1.063 33 M CA 1.713 57.116 55.300 0.171 0.000 1.110 33 M CB -0.236 32.403 32.600 0.065 0.000 1.374 33 M HN -0.062 nan 8.290 nan 0.000 0.411 34 K N -1.281 119.222 120.400 0.172 0.000 2.026 34 K HA -0.244 4.225 4.320 0.248 0.000 0.208 34 K C 2.141 178.810 176.600 0.115 0.000 1.048 34 K CA 1.867 58.229 56.287 0.125 0.000 0.929 34 K CB -0.685 31.890 32.500 0.125 0.000 0.713 34 K HN 0.473 nan 8.250 nan 0.000 0.439 35 Y N 0.590 120.909 120.300 0.032 0.000 2.081 35 Y HA -0.343 4.356 4.550 0.248 0.000 0.280 35 Y C 1.986 177.841 175.900 -0.075 0.000 1.163 35 Y CA 2.333 60.365 58.100 -0.113 0.000 1.135 35 Y CB -0.563 37.711 38.460 -0.310 0.000 0.970 35 Y HN 0.228 nan 8.280 nan 0.000 0.498 36 F N 0.778 120.747 119.950 0.032 0.000 2.069 36 F HA -0.245 4.424 4.527 0.237 0.000 0.298 36 F C 2.713 178.399 175.800 -0.189 0.000 1.113 36 F CA 2.269 60.218 58.000 -0.086 0.000 1.214 36 F CB -0.655 38.365 39.000 0.032 0.000 0.978 36 F HN -0.029 nan 8.300 nan 0.000 0.474 37 R N 0.528 120.879 120.500 -0.249 0.000 2.115 37 R HA -0.249 4.240 4.340 0.248 0.000 0.239 37 R C 2.241 178.330 176.300 -0.352 0.000 1.133 37 R CA 2.542 58.454 56.100 -0.313 0.000 0.935 37 R CB -0.600 29.661 30.300 -0.065 0.000 0.853 37 R HN 0.470 nan 8.270 nan 0.000 0.433 38 E N -0.476 119.562 120.200 -0.270 0.000 2.058 38 E HA -0.192 4.307 4.350 0.248 0.000 0.194 38 E C 2.076 178.453 176.600 -0.371 0.000 0.997 38 E CA 1.655 57.894 56.400 -0.268 0.000 0.801 38 E CB -0.078 29.502 29.700 -0.199 0.000 0.746 38 E HN 0.189 nan 8.360 nan 0.000 0.450 39 V N 1.485 121.068 119.914 -0.551 0.000 2.255 39 V HA -0.296 3.973 4.120 0.248 0.000 0.247 39 V C 2.783 178.492 176.094 -0.642 0.000 1.051 39 V CA 2.363 64.295 62.300 -0.613 0.000 1.018 39 V CB -1.005 30.317 31.823 -0.834 0.000 0.641 39 V HN 0.544 nan 8.190 nan 0.000 0.445 40 T N -3.349 110.691 114.554 -0.858 0.000 2.867 40 T HA -0.174 4.325 4.350 0.248 0.000 0.268 40 T C 1.733 176.223 174.700 -0.350 0.000 1.057 40 T CA 1.956 63.564 62.100 -0.820 0.000 1.136 40 T CB -0.521 67.780 68.868 -0.945 0.000 0.874 40 T HN 0.463 nan 8.240 nan 0.000 0.466 41 T N 1.942 116.306 114.554 -0.316 0.000 2.770 41 T HA 0.288 4.787 4.350 0.248 0.000 0.258 41 T C 0.793 175.425 174.700 -0.113 0.000 1.039 41 T CA 0.270 62.270 62.100 -0.167 0.000 1.143 41 T CB -0.425 68.354 68.868 -0.148 0.000 0.866 41 T HN 0.303 nan 8.240 nan 0.000 0.428 42 L N 2.661 123.803 121.223 -0.136 0.000 2.485 42 L HA 0.263 4.752 4.340 0.248 0.000 0.275 42 L C 0.700 177.527 176.870 -0.073 0.000 1.207 42 L CA -0.224 54.556 54.840 -0.100 0.000 0.855 42 L CB 0.207 42.198 42.059 -0.114 0.000 1.114 42 L HN 0.327 nan 8.230 nan 0.000 0.485 43 T N -2.176 112.343 114.554 -0.059 0.000 2.906 43 T HA 0.333 4.832 4.350 0.248 0.000 0.295 43 T C 0.557 175.221 174.700 -0.059 0.000 1.075 43 T CA -0.975 61.093 62.100 -0.055 0.000 1.005 43 T CB 1.647 70.490 68.868 -0.042 0.000 1.136 43 T HN 0.384 nan 8.240 nan 0.000 0.498 44 N N 0.648 119.308 118.700 -0.067 0.000 2.216 44 N HA -0.022 4.867 4.740 0.248 0.000 0.183 44 N C 0.152 175.635 175.510 -0.045 0.000 1.017 44 N CA 0.881 53.896 53.050 -0.058 0.000 0.861 44 N CB -0.170 38.276 38.487 -0.068 0.000 0.986 44 N HN 0.742 nan 8.380 nan 0.000 0.428 45 D N 0.564 120.938 120.400 -0.044 0.000 2.347 45 D HA 0.044 4.832 4.640 0.248 0.000 0.235 45 D C 0.660 176.942 176.300 -0.030 0.000 1.149 45 D CA -0.364 53.616 54.000 -0.034 0.000 0.850 45 D CB 0.453 41.232 40.800 -0.034 0.000 1.061 45 D HN 0.227 nan 8.370 nan 0.000 0.487 46 N N 1.396 120.080 118.700 -0.026 0.000 2.430 46 N HA -0.231 4.658 4.740 0.248 0.000 0.186 46 N C 1.097 176.596 175.510 -0.018 0.000 1.032 46 N CA 1.363 54.400 53.050 -0.022 0.000 0.893 46 N CB 0.053 38.529 38.487 -0.018 0.000 0.957 46 N HN 0.189 nan 8.380 nan 0.000 0.442 47 S N -1.883 113.807 115.700 -0.018 0.000 2.556 47 S HA 0.182 4.801 4.470 0.248 0.000 0.216 47 S C 0.267 174.858 174.600 -0.015 0.000 0.970 47 S CA -0.577 57.614 58.200 -0.014 0.000 0.912 47 S CB 0.022 63.214 63.200 -0.013 0.000 0.790 47 S HN 0.208 nan 8.310 nan 0.000 0.504 48 K N 0.779 121.167 120.400 -0.020 0.000 2.139 48 K HA 0.529 4.997 4.320 0.248 0.000 0.243 48 K C -0.336 176.254 176.600 -0.017 0.000 0.983 48 K CA -0.671 55.603 56.287 -0.021 0.000 0.890 48 K CB 1.062 33.544 32.500 -0.030 0.000 1.090 48 K HN 0.207 nan 8.250 nan 0.000 0.445 49 Q N 0.583 120.375 119.800 -0.013 0.000 2.458 49 Q HA 0.336 4.825 4.340 0.248 0.000 0.282 49 Q C -0.865 175.135 176.000 -0.002 0.000 1.106 49 Q CA -1.139 54.661 55.803 -0.004 0.000 0.814 49 Q CB 1.867 30.609 28.738 0.007 0.000 1.425 49 Q HN 0.465 nan 8.270 nan 0.000 0.437 50 N N -0.040 118.673 118.700 0.021 0.000 2.495 50 N HA 0.354 5.243 4.740 0.248 0.000 0.280 50 N C -0.815 174.728 175.510 0.055 0.000 1.168 50 N CA -0.245 52.835 53.050 0.051 0.000 0.978 50 N CB 1.294 39.885 38.487 0.174 0.000 1.191 50 N HN 0.187 nan 8.380 nan 0.000 0.497 51 V N 0.882 120.823 119.914 0.044 0.000 2.539 51 V HA 0.365 4.634 4.120 0.248 0.000 0.292 51 V C 0.193 176.365 176.094 0.129 0.000 1.045 51 V CA -0.795 61.537 62.300 0.054 0.000 0.945 51 V CB 1.563 33.383 31.823 -0.004 0.000 0.993 51 V HN 0.470 nan 8.190 nan 0.000 0.464 52 V N 3.215 123.214 119.914 0.141 0.000 2.409 52 V HA 0.679 4.947 4.120 0.248 0.000 0.291 52 V C -0.580 175.610 176.094 0.161 0.000 1.020 52 V CA -0.548 61.865 62.300 0.189 0.000 0.848 52 V CB 1.293 33.241 31.823 0.209 0.000 0.990 52 V HN 0.651 nan 8.190 nan 0.000 0.430 53 I N 6.748 127.404 120.570 0.144 0.000 2.441 53 I HA 0.701 5.020 4.170 0.248 0.000 0.295 53 I C 0.041 176.221 176.117 0.104 0.000 0.994 53 I CA -0.562 60.803 61.300 0.108 0.000 1.144 53 I CB 1.874 39.912 38.000 0.063 0.000 1.314 53 I HN 0.866 nan 8.210 nan 0.000 0.445 54 M N 3.984 123.643 119.600 0.098 0.000 2.520 54 M HA 0.702 5.330 4.480 0.248 0.000 0.283 54 M C -0.507 175.820 176.300 0.046 0.000 1.237 54 M CA -0.659 54.685 55.300 0.074 0.000 0.885 54 M CB 1.948 34.640 32.600 0.154 0.000 1.727 54 M HN 0.513 nan 8.290 nan 0.000 0.468 55 G N 1.219 110.014 108.800 -0.009 0.000 2.606 55 G HA2 0.212 4.321 3.960 0.248 0.000 0.252 55 G HA3 0.212 4.321 3.960 0.248 0.000 0.252 55 G C 0.429 175.346 174.900 0.029 0.000 1.206 55 G CA -0.503 44.582 45.100 -0.025 0.000 0.861 55 G HN 0.931 nan 8.290 nan 0.000 0.561 56 R N 0.408 120.891 120.500 -0.029 0.000 2.091 56 R HA -0.085 4.404 4.340 0.248 0.000 0.238 56 R C 2.295 178.656 176.300 0.101 0.000 1.136 56 R CA 1.675 57.783 56.100 0.015 0.000 0.959 56 R CB -0.381 29.828 30.300 -0.152 0.000 0.856 56 R HN 0.645 nan 8.270 nan 0.000 0.437 57 K N -0.740 119.674 120.400 0.024 0.000 2.097 57 K HA -0.066 4.403 4.320 0.248 0.000 0.206 57 K C 2.100 178.718 176.600 0.030 0.000 1.049 57 K CA 1.850 58.147 56.287 0.017 0.000 0.933 57 K CB -0.132 32.352 32.500 -0.027 0.000 0.717 57 K HN 0.179 nan 8.250 nan 0.000 0.442 58 T N 0.918 115.493 114.554 0.036 0.000 2.708 58 T HA -0.194 4.304 4.350 0.248 0.000 0.266 58 T C 1.208 175.964 174.700 0.094 0.000 1.037 58 T CA 1.055 63.173 62.100 0.029 0.000 1.146 58 T CB -0.309 68.561 68.868 0.003 0.000 0.865 58 T HN 0.463 nan 8.240 nan 0.000 0.435 59 W N 2.266 123.568 121.300 0.004 0.000 2.304 59 W HA -0.202 4.461 4.660 0.005 0.000 0.315 59 W C 1.630 178.170 176.519 0.035 0.000 1.233 59 W CA 1.588 58.958 57.345 0.043 0.000 1.261 59 W CB -0.214 29.293 29.460 0.078 0.000 1.150 59 W HN 0.414 nan 8.180 nan 0.000 0.494 60 E N -0.213 120.027 120.200 0.065 0.000 2.347 60 E HA -0.147 4.352 4.350 0.248 0.000 0.196 60 E C 2.198 178.734 176.600 -0.107 0.000 1.008 60 E CA 1.319 57.694 56.400 -0.041 0.000 0.852 60 E CB -0.098 29.645 29.700 0.071 0.000 0.783 60 E HN 0.228 nan 8.360 nan 0.000 0.505 61 S N 0.047 115.688 115.700 -0.098 0.000 2.517 61 S HA 0.095 4.714 4.470 0.248 0.000 0.214 61 S C 0.809 175.330 174.600 -0.132 0.000 0.991 61 S CA -0.371 57.765 58.200 -0.107 0.000 0.906 61 S CB -0.073 63.069 63.200 -0.097 0.000 0.789 61 S HN 0.014 nan 8.310 nan 0.000 0.513 62 I N 3.631 124.094 120.570 -0.178 0.000 2.533 62 I HA 0.237 4.556 4.170 0.248 0.000 0.284 62 I C -2.238 173.792 176.117 -0.144 0.000 1.109 62 I CA -2.281 58.920 61.300 -0.166 0.000 1.412 62 I CB 0.411 38.294 38.000 -0.195 0.000 1.396 62 I HN 0.061 nan 8.210 nan 0.000 0.543 63 P HA -0.047 nan 4.420 nan 0.000 0.264 63 P C 0.022 177.325 177.300 0.005 0.000 1.183 63 P CA 0.152 63.285 63.100 0.054 0.000 0.763 63 P CB 0.443 32.307 31.700 0.273 0.000 0.807 64 Q N 1.941 121.700 119.800 -0.067 0.000 2.234 64 Q HA -0.198 4.291 4.340 0.248 0.000 0.206 64 Q C 1.511 177.436 176.000 -0.125 0.000 0.980 64 Q CA 1.474 57.208 55.803 -0.116 0.000 0.869 64 Q CB -0.265 28.418 28.738 -0.092 0.000 0.912 64 Q HN 0.505 nan 8.270 nan 0.000 0.436 65 K N -0.330 119.962 120.400 -0.181 0.000 2.283 65 K HA -0.079 4.390 4.320 0.248 0.000 0.202 65 K C 0.741 177.071 176.600 -0.451 0.000 1.048 65 K CA 0.769 56.828 56.287 -0.380 0.000 0.948 65 K CB 0.191 32.324 32.500 -0.613 0.000 0.742 65 K HN 0.150 nan 8.250 nan 0.000 0.458 66 F N 0.824 120.734 119.950 -0.066 0.000 2.653 66 F HA 0.142 4.813 4.527 0.241 0.000 0.304 66 F C 0.513 176.276 175.800 -0.061 0.000 1.092 66 F CA -0.520 57.452 58.000 -0.047 0.000 1.279 66 F CB 0.424 39.402 39.000 -0.036 0.000 1.044 66 F HN -0.136 nan 8.300 nan 0.000 0.564 67 R N 0.732 121.239 120.500 0.012 0.000 2.670 67 R HA 0.592 5.081 4.340 0.248 0.000 0.289 67 R C -3.121 173.207 176.300 0.046 0.000 0.965 67 R CA -1.821 54.239 56.100 -0.067 0.000 0.899 67 R CB 1.075 31.049 30.300 -0.543 0.000 1.173 67 R HN -0.206 nan 8.270 nan 0.000 0.456 68 P HA 0.117 nan 4.420 nan 0.000 0.274 68 P C -0.223 177.206 177.300 0.216 0.000 1.237 68 P CA -0.525 62.786 63.100 0.350 0.000 0.793 68 P CB 0.748 32.672 31.700 0.374 0.000 0.977 69 L N 2.839 124.204 121.223 0.237 0.000 2.584 69 L HA 0.084 4.573 4.340 0.248 0.000 0.272 69 L C -1.863 175.086 176.870 0.131 0.000 1.195 69 L CA -1.505 53.442 54.840 0.178 0.000 0.920 69 L CB -0.722 41.448 42.059 0.185 0.000 1.173 69 L HN 0.210 nan 8.230 nan 0.000 0.489 70 P HA -0.010 nan 4.420 nan 0.000 0.266 70 P C -0.077 177.248 177.300 0.042 0.000 1.195 70 P CA -0.025 63.117 63.100 0.070 0.000 0.768 70 P CB 0.412 32.152 31.700 0.065 0.000 0.838 71 K N -0.666 119.756 120.400 0.036 0.000 3.446 71 K HA -0.188 4.280 4.320 0.248 0.000 0.312 71 K C -0.228 176.382 176.600 0.018 0.000 1.329 71 K CA 1.010 57.308 56.287 0.018 0.000 0.935 71 K CB -1.629 30.871 32.500 0.000 0.000 1.281 71 K HN 0.604 nan 8.250 nan 0.000 0.457 72 R N -0.249 120.275 120.500 0.040 0.000 2.686 72 R HA 0.532 5.021 4.340 0.248 0.000 0.283 72 R C 0.129 176.481 176.300 0.087 0.000 0.978 72 R CA -0.891 55.240 56.100 0.052 0.000 0.897 72 R CB 1.329 31.656 30.300 0.044 0.000 1.192 72 R HN -0.019 nan 8.270 nan 0.000 0.457 73 I N 2.410 123.033 120.570 0.088 0.000 2.581 73 I HA -0.001 4.318 4.170 0.248 0.000 0.285 73 I C 0.116 176.320 176.117 0.145 0.000 1.129 73 I CA 0.497 61.872 61.300 0.126 0.000 1.397 73 I CB 0.103 38.156 38.000 0.088 0.000 1.399 73 I HN 0.363 nan 8.210 nan 0.000 0.537 74 N N 5.941 124.749 118.700 0.181 0.000 2.438 74 N HA 0.452 5.341 4.740 0.248 0.000 0.282 74 N C -1.078 174.529 175.510 0.161 0.000 1.037 74 N CA -0.509 52.651 53.050 0.183 0.000 0.942 74 N CB 2.400 41.019 38.487 0.221 0.000 1.136 74 N HN 0.220 nan 8.380 nan 0.000 0.481 75 V N 2.598 122.592 119.914 0.134 0.000 2.531 75 V HA 0.334 4.603 4.120 0.248 0.000 0.301 75 V C -0.058 176.094 176.094 0.096 0.000 1.034 75 V CA -0.794 61.579 62.300 0.122 0.000 0.865 75 V CB 1.891 33.770 31.823 0.093 0.000 0.995 75 V HN 0.305 nan 8.190 nan 0.000 0.424 76 V N 5.385 125.352 119.914 0.088 0.000 2.417 76 V HA 0.563 4.832 4.120 0.248 0.000 0.291 76 V C -0.080 176.133 176.094 0.198 0.000 1.024 76 V CA -0.672 61.676 62.300 0.080 0.000 0.861 76 V CB 1.919 33.663 31.823 -0.131 0.000 0.985 76 V HN 0.764 nan 8.190 nan 0.000 0.436 77 V N 2.155 122.101 119.914 0.054 0.000 2.435 77 V HA 0.942 5.211 4.120 0.248 0.000 0.290 77 V C -0.254 175.652 176.094 -0.315 0.000 1.030 77 V CA -0.137 62.142 62.300 -0.035 0.000 0.881 77 V CB 1.571 33.384 31.823 -0.017 0.000 0.983 77 V HN 0.850 nan 8.190 nan 0.000 0.445 78 S N 3.588 118.910 115.700 -0.630 0.000 2.546 78 S HA 0.518 5.136 4.470 0.248 0.000 0.272 78 S C 0.531 174.805 174.600 -0.543 0.000 1.140 78 S CA -0.817 56.864 58.200 -0.867 0.000 0.920 78 S CB 2.140 64.217 63.200 -1.872 0.000 1.083 78 S HN 0.874 nan 8.310 nan 0.000 0.476 79 R N 1.737 122.043 120.500 -0.323 0.000 2.237 79 R HA 0.033 4.521 4.340 0.248 0.000 0.219 79 R C 1.116 177.331 176.300 -0.142 0.000 1.080 79 R CA 1.084 57.079 56.100 -0.174 0.000 0.995 79 R CB -0.143 30.088 30.300 -0.115 0.000 0.875 79 R HN 0.493 nan 8.270 nan 0.000 0.462 80 S N 0.175 115.745 115.700 -0.215 0.000 2.593 80 S HA 0.115 4.734 4.470 0.248 0.000 0.217 80 S C -0.017 174.641 174.600 0.096 0.000 0.966 80 S CA 0.112 58.263 58.200 -0.082 0.000 0.914 80 S CB 0.020 63.169 63.200 -0.085 0.000 0.776 80 S HN 0.024 nan 8.310 nan 0.000 0.523 81 F N 2.163 122.074 119.950 -0.065 0.000 2.368 81 F HA 0.337 5.013 4.527 0.248 0.000 0.315 81 F C 1.485 177.278 175.800 -0.011 0.000 1.145 81 F CA -1.959 56.011 58.000 -0.050 0.000 1.095 81 F CB 0.089 39.039 39.000 -0.084 0.000 1.286 81 F HN -0.068 nan 8.300 nan 0.000 0.530 82 D N -0.333 120.193 120.400 0.210 0.000 2.137 82 D HA 0.225 5.014 4.640 0.248 0.000 0.202 82 D C 1.166 177.516 176.300 0.084 0.000 0.970 82 D CA 1.431 55.495 54.000 0.108 0.000 0.837 82 D CB 0.158 40.996 40.800 0.064 0.000 0.981 82 D HN 0.641 nan 8.370 nan 0.000 0.475 83 G N -0.243 108.613 108.800 0.094 0.000 2.393 83 G HA2 0.119 4.228 3.960 0.248 0.000 0.264 83 G HA3 0.119 4.228 3.960 0.248 0.000 0.264 83 G C -0.239 174.712 174.900 0.085 0.000 1.221 83 G CA 0.197 45.341 45.100 0.074 0.000 0.912 83 G HN 0.109 nan 8.290 nan 0.000 0.483 84 E N -1.235 119.002 120.200 0.063 0.000 2.389 84 E HA 0.433 4.932 4.350 0.248 0.000 0.199 84 E C 0.059 176.694 176.600 0.059 0.000 0.978 84 E CA 0.226 56.657 56.400 0.053 0.000 0.912 84 E CB 0.783 30.501 29.700 0.030 0.000 0.907 84 E HN 0.551 nan 8.360 nan 0.000 0.494 85 L N 1.166 122.430 121.223 0.069 0.000 2.969 85 L HA 0.345 4.834 4.340 0.248 0.000 0.250 85 L C -1.785 175.168 176.870 0.139 0.000 0.953 85 L CA -0.281 54.612 54.840 0.087 0.000 1.066 85 L CB 1.731 43.792 42.059 0.004 0.000 1.497 85 L HN 0.147 nan 8.230 nan 0.000 0.512 86 R N 3.826 124.433 120.500 0.179 0.000 2.561 86 R HA 0.521 5.010 4.340 0.248 0.000 0.297 86 R C -1.016 175.298 176.300 0.024 0.000 0.969 86 R CA -0.831 55.332 56.100 0.105 0.000 0.879 86 R CB 1.704 32.013 30.300 0.015 0.000 1.178 86 R HN 0.539 nan 8.270 nan 0.000 0.445 87 K N 3.626 123.948 120.400 -0.131 0.000 2.379 87 K HA 0.068 4.537 4.320 0.248 0.000 0.284 87 K C 0.649 176.983 176.600 -0.444 0.000 1.044 87 K CA 0.078 55.995 56.287 -0.617 0.000 0.974 87 K CB 1.032 33.216 32.500 -0.527 0.000 0.962 87 K HN 0.589 nan 8.250 nan 0.000 0.474 88 V N 0.311 119.892 119.914 -0.555 0.000 3.572 88 V HA 0.338 4.607 4.120 0.248 0.000 0.260 88 V C 0.273 176.137 176.094 -0.383 0.000 1.324 88 V CA 0.119 62.125 62.300 -0.491 0.000 1.068 88 V CB 0.145 31.507 31.823 -0.768 0.000 0.837 88 V HN 0.764 nan 8.190 nan 0.000 0.450 89 E N -0.267 119.705 120.200 -0.381 0.000 2.437 89 E HA 0.306 4.805 4.350 0.248 0.000 0.280 89 E C -1.638 174.825 176.600 -0.229 0.000 1.044 89 E CA -0.890 55.365 56.400 -0.241 0.000 0.826 89 E CB 1.519 31.118 29.700 -0.170 0.000 1.358 89 E HN 0.210 nan 8.360 nan 0.000 0.459 90 D N 0.540 120.857 120.400 -0.138 0.000 2.434 90 D HA 0.187 4.975 4.640 0.248 0.000 0.252 90 D C 0.972 177.226 176.300 -0.075 0.000 1.185 90 D CA 1.724 55.662 54.000 -0.103 0.000 0.886 90 D CB 0.846 41.614 40.800 -0.053 0.000 1.148 90 D HN 0.777 nan 8.370 nan 0.000 0.483 91 G N 2.395 111.150 108.800 -0.074 0.000 2.179 91 G HA2 -0.271 3.838 3.960 0.248 0.000 0.260 91 G HA3 -0.271 3.838 3.960 0.248 0.000 0.260 91 G C 0.345 175.243 174.900 -0.004 0.000 0.977 91 G CA -0.064 45.040 45.100 0.007 0.000 0.641 91 G HN 0.554 nan 8.290 nan 0.000 0.533 92 I N 0.140 120.606 120.570 -0.174 0.000 2.439 92 I HA 0.503 4.821 4.170 0.248 0.000 0.285 92 I C -0.580 175.249 176.117 -0.479 0.000 1.021 92 I CA -1.185 59.968 61.300 -0.246 0.000 1.091 92 I CB 1.363 39.181 38.000 -0.304 0.000 1.242 92 I HN -0.010 nan 8.210 nan 0.000 0.439 93 Y N 3.964 124.150 120.300 -0.190 0.000 2.387 93 Y HA 0.457 5.160 4.550 0.256 0.000 0.336 93 Y C 0.143 175.972 175.900 -0.120 0.000 1.067 93 Y CA -0.399 57.600 58.100 -0.169 0.000 1.114 93 Y CB 1.334 39.751 38.460 -0.071 0.000 1.208 93 Y HN 0.474 nan 8.280 nan 0.000 0.458 94 H N 0.572 119.581 119.070 -0.101 0.000 2.472 94 H HA 0.562 5.262 4.556 0.240 0.000 0.338 94 H C -0.775 174.603 175.328 0.083 0.000 1.133 94 H CA -0.836 55.120 56.048 -0.154 0.000 1.216 94 H CB 1.960 31.253 29.762 -0.782 0.000 1.497 94 H HN 0.523 nan 8.280 nan 0.000 0.500 95 S N 1.274 117.206 115.700 0.386 0.000 2.541 95 S HA 0.059 4.678 4.470 0.248 0.000 0.280 95 S C 0.143 174.898 174.600 0.258 0.000 1.112 95 S CA -1.037 57.317 58.200 0.256 0.000 0.925 95 S CB 0.730 64.018 63.200 0.146 0.000 1.067 95 S HN 0.862 nan 8.310 nan 0.000 0.479 96 N N 2.191 120.991 118.700 0.167 0.000 2.314 96 N HA 0.159 5.048 4.740 0.248 0.000 0.200 96 N C -0.382 175.138 175.510 0.016 0.000 1.135 96 N CA -0.153 52.935 53.050 0.062 0.000 0.835 96 N CB 0.535 39.064 38.487 0.070 0.000 0.989 96 N HN 0.268 nan 8.380 nan 0.000 0.478 97 S N -0.021 115.696 115.700 0.029 0.000 2.653 97 S HA 0.220 4.839 4.470 0.248 0.000 0.268 97 S C 0.311 174.921 174.600 0.017 0.000 1.153 97 S CA -0.808 57.401 58.200 0.015 0.000 1.036 97 S CB 0.154 63.365 63.200 0.017 0.000 1.103 97 S HN 0.168 nan 8.310 nan 0.000 0.466 98 L N 5.104 126.332 121.223 0.010 0.000 1.990 98 L HA -0.139 4.350 4.340 0.248 0.000 0.213 98 L C 2.497 179.376 176.870 0.014 0.000 1.072 98 L CA 1.729 56.577 54.840 0.014 0.000 0.755 98 L CB -0.314 41.754 42.059 0.015 0.000 0.889 98 L HN 0.766 nan 8.230 nan 0.000 0.432 99 R N -0.352 120.157 120.500 0.015 0.000 2.080 99 R HA -0.189 4.300 4.340 0.248 0.000 0.236 99 R C 1.930 178.234 176.300 0.007 0.000 1.137 99 R CA 1.871 57.980 56.100 0.013 0.000 0.943 99 R CB -0.468 29.841 30.300 0.015 0.000 0.846 99 R HN 0.509 nan 8.270 nan 0.000 0.431 100 N N 0.405 119.110 118.700 0.008 0.000 2.270 100 N HA -0.129 4.760 4.740 0.248 0.000 0.181 100 N C 1.900 177.411 175.510 0.002 0.000 1.016 100 N CA 0.963 54.016 53.050 0.006 0.000 0.870 100 N CB -0.698 37.796 38.487 0.011 0.000 0.979 100 N HN 0.263 nan 8.380 nan 0.000 0.431 101 C N 1.158 120.462 119.300 0.007 0.000 2.413 101 C HA -0.020 4.589 4.460 0.248 0.000 0.276 101 C C 2.603 177.581 174.990 -0.020 0.000 1.248 101 C CA 0.498 59.515 59.018 -0.002 0.000 1.742 101 C CB -1.199 26.550 27.740 0.015 0.000 2.017 101 C HN 0.379 nan 8.230 nan 0.000 0.481 102 L N 0.420 121.635 121.223 -0.013 0.000 2.046 102 L HA -0.120 4.369 4.340 0.248 0.000 0.208 102 L C 2.886 179.740 176.870 -0.026 0.000 1.077 102 L CA 2.201 57.028 54.840 -0.021 0.000 0.747 102 L CB -1.023 41.029 42.059 -0.012 0.000 0.896 102 L HN 0.372 nan 8.230 nan 0.000 0.432 103 T N -0.143 114.400 114.554 -0.018 0.000 2.684 103 T HA -0.210 4.288 4.350 0.248 0.000 0.267 103 T C 2.001 176.686 174.700 -0.026 0.000 1.036 103 T CA 1.371 63.460 62.100 -0.019 0.000 1.148 103 T CB -0.301 68.560 68.868 -0.012 0.000 0.863 103 T HN 0.457 nan 8.240 nan 0.000 0.436 104 A N 1.410 124.213 122.820 -0.029 0.000 1.865 104 A HA -0.045 4.424 4.320 0.248 0.000 0.217 104 A C 2.312 179.859 177.584 -0.062 0.000 1.191 104 A CA 1.414 53.427 52.037 -0.040 0.000 0.623 104 A CB -1.031 17.947 19.000 -0.037 0.000 0.826 104 A HN 0.483 nan 8.150 nan 0.000 0.444 105 L N -0.519 120.659 121.223 -0.076 0.000 2.187 105 L HA -0.237 4.252 4.340 0.248 0.000 0.213 105 L C 2.670 179.496 176.870 -0.073 0.000 1.100 105 L CA 1.165 55.948 54.840 -0.096 0.000 0.765 105 L CB -0.436 41.565 42.059 -0.096 0.000 0.904 105 L HN 0.462 nan 8.230 nan 0.000 0.437 106 Q N -0.677 119.091 119.800 -0.053 0.000 2.378 106 Q HA -0.009 4.479 4.340 0.248 0.000 0.205 106 Q C 1.187 177.166 176.000 -0.035 0.000 0.954 106 Q CA 0.268 56.045 55.803 -0.042 0.000 0.901 106 Q CB 0.025 28.744 28.738 -0.032 0.000 0.981 106 Q HN 0.334 nan 8.270 nan 0.000 0.483 107 S N 1.354 117.033 115.700 -0.035 0.000 2.509 107 S HA 0.024 4.643 4.470 0.248 0.000 0.287 107 S C 1.355 175.937 174.600 -0.030 0.000 1.248 107 S CA 0.120 58.303 58.200 -0.028 0.000 1.089 107 S CB 0.604 63.788 63.200 -0.026 0.000 0.900 107 S HN 0.375 nan 8.310 nan 0.000 0.496 108 S N 5.690 121.377 115.700 -0.023 0.000 2.447 108 S HA -0.079 4.540 4.470 0.248 0.000 0.233 108 S C 1.668 176.256 174.600 -0.020 0.000 1.006 108 S CA 0.817 59.004 58.200 -0.022 0.000 0.957 108 S CB -0.564 62.626 63.200 -0.016 0.000 0.773 108 S HN 0.759 nan 8.310 nan 0.000 0.507 109 L N 1.110 122.323 121.223 -0.017 0.000 2.072 109 L HA 0.064 4.553 4.340 0.248 0.000 0.205 109 L C 3.204 180.064 176.870 -0.017 0.000 1.079 109 L CA 1.121 55.952 54.840 -0.014 0.000 0.752 109 L CB -0.895 41.158 42.059 -0.011 0.000 0.906 109 L HN 0.441 nan 8.230 nan 0.000 0.436 110 A N 1.204 124.010 122.820 -0.024 0.000 1.898 110 A HA -0.219 4.249 4.320 0.248 0.000 0.216 110 A C 2.001 179.562 177.584 -0.038 0.000 1.181 110 A CA 1.993 54.012 52.037 -0.031 0.000 0.620 110 A CB -0.828 18.146 19.000 -0.044 0.000 0.819 110 A HN 0.710 nan 8.150 nan 0.000 0.442 111 N N -1.800 116.875 118.700 -0.042 0.000 2.325 111 N HA 0.007 4.896 4.740 0.248 0.000 0.182 111 N C -0.269 175.221 175.510 -0.033 0.000 1.088 111 N CA 0.698 53.719 53.050 -0.048 0.000 0.879 111 N CB -0.047 38.403 38.487 -0.061 0.000 0.983 111 N HN 0.451 nan 8.380 nan 0.000 0.471 112 E N 0.382 120.567 120.200 -0.025 0.000 2.722 112 E HA -0.226 4.273 4.350 0.248 0.000 0.265 112 E C -0.808 175.780 176.600 -0.020 0.000 1.081 112 E CA 0.356 56.745 56.400 -0.019 0.000 0.781 112 E CB -1.661 28.030 29.700 -0.014 0.000 1.372 112 E HN 0.533 nan 8.360 nan 0.000 0.423 113 N N -0.419 118.266 118.700 -0.024 0.000 2.701 113 N HA -0.208 4.681 4.740 0.248 0.000 0.250 113 N C 0.158 175.652 175.510 -0.027 0.000 1.046 113 N CA 1.304 54.338 53.050 -0.026 0.000 0.733 113 N CB -0.403 38.071 38.487 -0.022 0.000 0.973 113 N HN 0.279 nan 8.380 nan 0.000 0.541 114 K N -0.171 120.212 120.400 -0.028 0.000 2.399 114 K HA 0.283 4.752 4.320 0.248 0.000 0.204 114 K C 0.331 176.912 176.600 -0.031 0.000 1.023 114 K CA -0.205 56.066 56.287 -0.026 0.000 1.127 114 K CB 0.671 33.160 32.500 -0.018 0.000 0.856 114 K HN 0.186 nan 8.250 nan 0.000 0.514 115 I N 1.272 121.817 120.570 -0.041 0.000 2.312 115 I HA 0.176 4.495 4.170 0.248 0.000 0.290 115 I C 1.697 177.781 176.117 -0.054 0.000 1.008 115 I CA -0.674 60.597 61.300 -0.048 0.000 1.226 115 I CB 1.229 39.193 38.000 -0.061 0.000 1.371 115 I HN 0.173 nan 8.210 nan 0.000 0.468 116 E N 6.158 126.324 120.200 -0.056 0.000 2.013 116 E HA -0.119 4.379 4.350 0.248 0.000 0.202 116 E C 0.311 176.840 176.600 -0.118 0.000 1.018 116 E CA 1.546 57.900 56.400 -0.077 0.000 0.834 116 E CB 0.471 30.129 29.700 -0.070 0.000 0.770 116 E HN 0.505 nan 8.360 nan 0.000 0.459 117 R N -0.648 119.761 120.500 -0.151 0.000 2.867 117 R HA 0.533 5.022 4.340 0.248 0.000 0.268 117 R C -1.007 175.127 176.300 -0.276 0.000 1.014 117 R CA -0.749 55.182 56.100 -0.281 0.000 0.946 117 R CB 1.778 31.760 30.300 -0.531 0.000 1.208 117 R HN 0.049 nan 8.270 nan 0.000 0.477 118 I N 2.286 122.662 120.570 -0.325 0.000 2.355 118 I HA 0.292 4.611 4.170 0.248 0.000 0.288 118 I C -1.097 174.817 176.117 -0.338 0.000 0.999 118 I CA -0.582 60.585 61.300 -0.222 0.000 1.163 118 I CB 0.954 38.879 38.000 -0.125 0.000 1.316 118 I HN 0.376 nan 8.210 nan 0.000 0.454 119 Y N 6.471 126.772 120.300 0.003 0.000 2.330 119 Y HA 0.491 5.188 4.550 0.246 0.000 0.336 119 Y C 0.182 176.114 175.900 0.055 0.000 1.036 119 Y CA -0.577 57.541 58.100 0.030 0.000 1.125 119 Y CB 1.322 39.804 38.460 0.037 0.000 1.194 119 Y HN 0.357 nan 8.280 nan 0.000 0.469 120 I N 5.820 126.510 120.570 0.200 0.000 2.307 120 I HA 0.225 4.544 4.170 0.248 0.000 0.289 120 I C 0.714 177.010 176.117 0.299 0.000 1.021 120 I CA -0.196 61.200 61.300 0.160 0.000 1.224 120 I CB 0.846 38.876 38.000 0.050 0.000 1.376 120 I HN 0.668 nan 8.210 nan 0.000 0.470 121 I N 3.019 123.738 120.570 0.249 0.000 3.974 121 I HA 0.686 5.005 4.170 0.248 0.000 0.334 121 I C 0.561 176.725 176.117 0.079 0.000 1.437 121 I CA -0.242 61.245 61.300 0.311 0.000 1.113 121 I CB 0.197 38.448 38.000 0.418 0.000 1.063 121 I HN 0.665 nan 8.210 nan 0.000 0.400 122 G N 0.127 108.733 108.800 -0.323 0.000 2.371 122 G HA2 0.256 4.365 3.960 0.248 0.000 0.663 122 G HA3 0.256 4.365 3.960 0.248 0.000 0.663 122 G C -0.391 174.237 174.900 -0.453 0.000 1.311 122 G CA -0.551 44.043 45.100 -0.844 0.000 0.985 122 G HN 0.515 nan 8.290 nan 0.000 0.566 123 G N -1.152 107.426 108.800 -0.369 0.000 3.134 123 G HA2 0.662 4.770 3.960 0.248 0.000 0.158 123 G HA3 0.662 4.770 3.960 0.248 0.000 0.158 123 G C 1.600 176.329 174.900 -0.284 0.000 1.334 123 G CA 0.993 45.881 45.100 -0.352 0.000 1.001 123 G HN 1.909 nan 8.290 nan 0.000 0.600 124 G N -0.373 108.425 108.800 -0.005 0.000 2.529 124 G HA2 -0.220 3.889 3.960 0.248 0.000 0.219 124 G HA3 -0.220 3.889 3.960 0.248 0.000 0.219 124 G C 1.480 176.438 174.900 0.096 0.000 1.177 124 G CA 1.538 46.712 45.100 0.124 0.000 0.773 124 G HN 0.577 nan 8.290 nan 0.000 0.573 125 E N -0.438 119.776 120.200 0.023 0.000 2.051 125 E HA -0.102 4.397 4.350 0.248 0.000 0.192 125 E C 2.616 179.235 176.600 0.031 0.000 0.991 125 E CA 0.642 57.058 56.400 0.026 0.000 0.799 125 E CB -0.066 29.630 29.700 -0.007 0.000 0.748 125 E HN 0.309 nan 8.360 nan 0.000 0.449 126 I N 0.450 120.997 120.570 -0.039 0.000 2.179 126 I HA -0.257 4.061 4.170 0.248 0.000 0.242 126 I C 2.150 178.317 176.117 0.084 0.000 1.088 126 I CA 1.402 62.677 61.300 -0.042 0.000 1.357 126 I CB -1.245 36.662 38.000 -0.155 0.000 1.051 126 I HN 0.200 nan 8.210 nan 0.000 0.409 127 Y N 1.341 121.749 120.300 0.180 0.000 2.181 127 Y HA -0.171 4.530 4.550 0.251 0.000 0.288 127 Y C 2.783 178.839 175.900 0.260 0.000 1.146 127 Y CA 0.967 59.254 58.100 0.312 0.000 1.164 127 Y CB -0.997 37.630 38.460 0.278 0.000 0.982 127 Y HN 0.156 nan 8.280 nan 0.000 0.515 128 R N 0.035 120.719 120.500 0.306 0.000 2.119 128 R HA -0.249 4.240 4.340 0.248 0.000 0.246 128 R C 1.984 178.401 176.300 0.196 0.000 1.146 128 R CA 2.000 58.220 56.100 0.199 0.000 0.962 128 R CB -0.485 29.895 30.300 0.133 0.000 0.863 128 R HN 0.505 nan 8.270 nan 0.000 0.442 129 Q N -0.583 119.324 119.800 0.179 0.000 2.435 129 Q HA 0.049 4.538 4.340 0.248 0.000 0.207 129 Q C 1.267 177.380 176.000 0.187 0.000 0.956 129 Q CA 0.646 56.538 55.803 0.148 0.000 0.917 129 Q CB 0.570 29.366 28.738 0.096 0.000 0.997 129 Q HN 0.170 nan 8.270 nan 0.000 0.497 130 S N -0.150 115.719 115.700 0.282 0.000 2.556 130 S HA 0.113 4.731 4.470 0.248 0.000 0.216 130 S C 1.520 176.364 174.600 0.407 0.000 0.970 130 S CA -0.058 58.309 58.200 0.279 0.000 0.912 130 S CB 0.223 63.574 63.200 0.251 0.000 0.790 130 S HN 0.299 nan 8.310 nan 0.000 0.504 131 M N 1.472 121.365 119.600 0.488 0.000 2.159 131 M HA -0.053 4.576 4.480 0.248 0.000 0.263 131 M C 0.885 177.473 176.300 0.480 0.000 1.063 131 M CA 1.358 57.012 55.300 0.590 0.000 1.110 131 M CB -0.984 31.856 32.600 0.399 0.000 1.374 131 M HN 0.104 nan 8.290 nan 0.000 0.411 132 D N -0.359 120.214 120.400 0.288 0.000 2.339 132 D HA 0.160 4.949 4.640 0.248 0.000 0.217 132 D C 1.826 178.220 176.300 0.157 0.000 1.050 132 D CA 0.329 54.444 54.000 0.191 0.000 0.856 132 D CB 0.358 41.232 40.800 0.123 0.000 0.922 132 D HN 0.300 nan 8.370 nan 0.000 0.518 133 L N -0.583 120.744 121.223 0.173 0.000 2.500 133 L HA 0.357 4.845 4.340 0.248 0.000 0.219 133 L C 1.079 177.996 176.870 0.078 0.000 1.057 133 L CA -0.086 54.812 54.840 0.098 0.000 0.854 133 L CB 0.051 42.151 42.059 0.068 0.000 1.078 133 L HN -0.142 nan 8.230 nan 0.000 0.480 134 A N 0.244 123.123 122.820 0.098 0.000 2.388 134 A HA 0.115 4.584 4.320 0.248 0.000 0.257 134 A C 0.376 178.047 177.584 0.144 0.000 1.095 134 A CA -0.281 51.745 52.037 -0.018 0.000 0.791 134 A CB 0.248 18.966 19.000 -0.470 0.000 1.029 134 A HN 0.167 nan 8.150 nan 0.000 0.489 135 D N 0.082 120.506 120.400 0.040 0.000 2.249 135 D HA 0.065 4.854 4.640 0.248 0.000 0.205 135 D C -0.010 176.175 176.300 -0.192 0.000 0.962 135 D CA 1.525 55.498 54.000 -0.045 0.000 0.860 135 D CB 0.102 40.855 40.800 -0.079 0.000 0.955 135 D HN 0.769 nan 8.370 nan 0.000 0.505 136 H N -2.574 116.572 119.070 0.127 0.000 3.008 136 H HA 0.394 5.098 4.556 0.247 0.000 0.354 136 H C -1.337 173.840 175.328 -0.251 0.000 1.252 136 H CA -0.834 55.234 56.048 0.032 0.000 1.117 136 H CB 1.272 30.981 29.762 -0.087 0.000 1.857 136 H HN -0.153 nan 8.280 nan 0.000 0.547 137 W N 1.718 122.989 121.300 -0.048 0.000 2.781 137 W HA 0.508 5.317 4.660 0.248 0.000 0.333 137 W C -1.187 175.354 176.519 0.036 0.000 1.047 137 W CA -0.542 56.747 57.345 -0.093 0.000 1.236 137 W CB 1.376 30.621 29.460 -0.358 0.000 1.394 137 W HN 0.199 nan 8.180 nan 0.000 0.466 138 L N 5.727 127.153 121.223 0.339 0.000 2.259 138 L HA 0.494 4.983 4.340 0.248 0.000 0.288 138 L C -0.293 176.784 176.870 0.344 0.000 1.051 138 L CA -0.451 54.600 54.840 0.351 0.000 0.824 138 L CB 0.196 42.497 42.059 0.403 0.000 1.206 138 L HN 0.312 nan 8.230 nan 0.000 0.429 139 I N 2.470 123.206 120.570 0.277 0.000 2.389 139 I HA 0.230 4.549 4.170 0.248 0.000 0.288 139 I C 0.076 176.293 176.117 0.167 0.000 0.999 139 I CA -0.388 61.005 61.300 0.155 0.000 1.129 139 I CB 1.958 39.948 38.000 -0.016 0.000 1.288 139 I HN 0.444 nan 8.210 nan 0.000 0.444 140 T N 6.223 120.859 114.554 0.136 0.000 2.727 140 T HA 0.182 4.680 4.350 0.248 0.000 0.295 140 T C 0.131 174.780 174.700 -0.085 0.000 0.915 140 T CA -0.500 61.622 62.100 0.037 0.000 1.066 140 T CB 0.057 68.927 68.868 0.002 0.000 0.891 140 T HN 0.381 nan 8.240 nan 0.000 0.516 141 K N 4.187 124.544 120.400 -0.071 0.000 2.273 141 K HA 0.357 4.826 4.320 0.248 0.000 0.287 141 K C -0.231 176.253 176.600 -0.193 0.000 1.089 141 K CA -0.197 56.015 56.287 -0.126 0.000 0.909 141 K CB 0.619 33.066 32.500 -0.090 0.000 1.123 141 K HN 0.558 nan 8.250 nan 0.000 0.473 142 I N 3.972 124.348 120.570 -0.324 0.000 2.392 142 I HA 0.320 4.639 4.170 0.248 0.000 0.295 142 I C -0.144 175.729 176.117 -0.408 0.000 0.985 142 I CA -0.622 60.424 61.300 -0.423 0.000 1.221 142 I CB 1.262 38.727 38.000 -0.892 0.000 1.366 142 I HN 0.396 nan 8.210 nan 0.000 0.467 143 M N 7.528 126.919 119.600 -0.348 0.000 2.327 143 M HA 0.405 5.034 4.480 0.248 0.000 0.298 143 M C -2.673 173.590 176.300 -0.062 0.000 1.065 143 M CA -1.669 53.324 55.300 -0.512 0.000 0.916 143 M CB 2.524 34.489 32.600 -1.058 0.000 1.630 143 M HN 0.161 nan 8.290 nan 0.000 0.442 144 P HA 0.206 nan 4.420 nan 0.000 0.271 144 P C -0.778 176.552 177.300 0.050 0.000 1.220 144 P CA -0.193 62.953 63.100 0.077 0.000 0.768 144 P CB 0.368 32.142 31.700 0.123 0.000 0.848 145 L N 6.084 127.275 121.223 -0.053 0.000 2.479 145 L HA 0.049 4.538 4.340 0.248 0.000 0.270 145 L C -0.826 176.063 176.870 0.031 0.000 1.236 145 L CA -1.186 53.652 54.840 -0.003 0.000 0.823 145 L CB -0.384 41.641 42.059 -0.056 0.000 1.098 145 L HN 0.352 nan 8.230 nan 0.000 0.500 146 P HA -0.221 nan 4.420 nan 0.000 0.217 146 P C 0.366 177.674 177.300 0.013 0.000 1.158 146 P CA 1.557 64.684 63.100 0.044 0.000 0.887 146 P CB 0.157 31.877 31.700 0.032 0.000 0.792 147 E N -1.993 118.199 120.200 -0.013 0.000 2.419 147 E HA 0.083 4.581 4.350 0.248 0.000 0.190 147 E C -0.217 176.355 176.600 -0.046 0.000 1.040 147 E CA 0.006 56.392 56.400 -0.023 0.000 0.900 147 E CB -0.127 29.559 29.700 -0.023 0.000 1.054 147 E HN 0.164 nan 8.360 nan 0.000 0.462 148 T N 1.606 116.119 114.554 -0.068 0.000 2.771 148 T HA 0.118 4.617 4.350 0.248 0.000 0.291 148 T C 0.191 174.853 174.700 -0.064 0.000 0.954 148 T CA -0.403 61.622 62.100 -0.125 0.000 1.045 148 T CB 1.210 69.910 68.868 -0.281 0.000 0.917 148 T HN -0.038 nan 8.240 nan 0.000 0.484 149 T N 4.856 119.381 114.554 -0.048 0.000 2.871 149 T HA 0.097 4.595 4.350 0.248 0.000 0.296 149 T C 0.912 175.632 174.700 0.034 0.000 0.998 149 T CA -0.110 61.987 62.100 -0.004 0.000 1.162 149 T CB -0.279 68.589 68.868 -0.001 0.000 0.947 149 T HN 0.408 nan 8.240 nan 0.000 0.536 150 I N 6.980 127.592 120.570 0.070 0.000 2.662 150 I HA 0.093 4.411 4.170 0.248 0.000 0.285 150 I C -1.175 175.002 176.117 0.100 0.000 1.161 150 I CA -1.575 59.800 61.300 0.125 0.000 1.415 150 I CB -0.008 38.066 38.000 0.124 0.000 1.385 150 I HN 0.439 nan 8.210 nan 0.000 0.552 151 P HA 0.044 nan 4.420 nan 0.000 0.274 151 P C -0.767 176.491 177.300 -0.070 0.000 1.231 151 P CA -0.509 62.624 63.100 0.055 0.000 0.790 151 P CB 0.719 32.513 31.700 0.157 0.000 0.951 152 Q N 1.288 120.917 119.800 -0.285 0.000 2.337 152 Q HA 0.305 4.793 4.340 0.248 0.000 0.270 152 Q C -0.579 175.072 176.000 -0.582 0.000 1.002 152 Q CA 0.503 55.996 55.803 -0.517 0.000 0.888 152 Q CB 0.255 28.445 28.738 -0.914 0.000 1.222 152 Q HN 0.428 nan 8.270 nan 0.000 0.400 153 M N 1.835 121.289 119.600 -0.244 0.000 2.569 153 M HA 0.193 4.822 4.480 0.248 0.000 0.279 153 M C -1.059 175.280 176.300 0.064 0.000 1.253 153 M CA -0.450 54.798 55.300 -0.088 0.000 0.867 153 M CB 2.273 34.740 32.600 -0.222 0.000 1.727 153 M HN 0.743 nan 8.290 nan 0.000 0.467 154 D N -1.326 119.046 120.400 -0.046 0.000 2.460 154 D HA 0.155 4.944 4.640 0.248 0.000 0.263 154 D C -0.687 175.595 176.300 -0.030 0.000 1.209 154 D CA 0.166 54.253 54.000 0.145 0.000 0.818 154 D CB 0.747 41.684 40.800 0.228 0.000 1.239 154 D HN 0.482 nan 8.370 nan 0.000 0.530 155 T N 0.127 114.399 114.554 -0.470 0.000 2.952 155 T HA 0.632 5.130 4.350 0.248 0.000 0.305 155 T C -1.363 172.946 174.700 -0.651 0.000 1.064 155 T CA -0.454 61.464 62.100 -0.302 0.000 1.008 155 T CB 1.505 70.294 68.868 -0.132 0.000 1.078 155 T HN -0.037 nan 8.240 nan 0.000 0.459 156 F N 1.202 121.186 119.950 0.056 0.000 2.591 156 F HA 0.584 5.261 4.527 0.250 0.000 0.309 156 F C -0.494 175.314 175.800 0.012 0.000 1.098 156 F CA -1.173 56.846 58.000 0.032 0.000 0.937 156 F CB 1.415 40.426 39.000 0.020 0.000 1.250 156 F HN 0.361 nan 8.300 nan 0.000 0.447 157 L N 2.979 124.260 121.223 0.096 0.000 2.439 157 L HA 0.255 4.744 4.340 0.248 0.000 0.269 157 L C 0.215 177.057 176.870 -0.046 0.000 1.179 157 L CA 0.065 54.865 54.840 -0.068 0.000 0.828 157 L CB 0.594 42.486 42.059 -0.278 0.000 1.106 157 L HN 0.478 nan 8.230 nan 0.000 0.467 158 Q N 4.846 124.590 119.800 -0.093 0.000 2.664 158 Q HA -0.031 4.457 4.340 0.248 0.000 0.223 158 Q C 0.754 176.666 176.000 -0.146 0.000 1.298 158 Q CA 0.049 55.809 55.803 -0.072 0.000 0.965 158 Q CB 0.198 28.916 28.738 -0.033 0.000 1.510 158 Q HN 0.602 nan 8.270 nan 0.000 0.567 159 K N 1.740 122.061 120.400 -0.132 0.000 2.147 159 K HA -0.262 4.207 4.320 0.248 0.000 0.205 159 K C 1.803 178.344 176.600 -0.099 0.000 1.049 159 K CA 1.325 57.516 56.287 -0.159 0.000 0.936 159 K CB 0.385 32.820 32.500 -0.107 0.000 0.722 159 K HN 0.228 nan 8.250 nan 0.000 0.446 160 Q N 1.303 121.069 119.800 -0.056 0.000 2.050 160 Q HA -0.195 4.294 4.340 0.248 0.000 0.202 160 Q C 1.441 177.441 176.000 -0.001 0.000 0.980 160 Q CA 2.180 57.971 55.803 -0.020 0.000 0.840 160 Q CB -0.046 28.685 28.738 -0.012 0.000 0.898 160 Q HN 0.370 nan 8.270 nan 0.000 0.424 161 E N -0.255 119.941 120.200 -0.005 0.000 2.076 161 E HA -0.051 4.448 4.350 0.248 0.000 0.190 161 E C 1.728 178.383 176.600 0.091 0.000 0.979 161 E CA 0.704 57.129 56.400 0.042 0.000 0.807 161 E CB -0.347 29.386 29.700 0.055 0.000 0.761 161 E HN 0.284 nan 8.360 nan 0.000 0.454 162 L N 1.476 122.686 121.223 -0.022 0.000 2.167 162 L HA -0.422 4.067 4.340 0.248 0.000 0.241 162 L C 1.678 178.637 176.870 0.149 0.000 1.123 162 L CA 2.357 57.150 54.840 -0.077 0.000 0.849 162 L CB -0.338 41.437 42.059 -0.473 0.000 0.947 162 L HN 0.204 nan 8.230 nan 0.000 0.449 163 E N -1.993 118.253 120.200 0.077 0.000 2.318 163 E HA -0.156 4.343 4.350 0.248 0.000 0.193 163 E C 1.961 178.649 176.600 0.146 0.000 0.998 163 E CA 0.543 57.037 56.400 0.156 0.000 0.859 163 E CB 0.058 29.820 29.700 0.103 0.000 0.812 163 E HN 0.610 nan 8.360 nan 0.000 0.492 164 Q N 1.096 120.956 119.800 0.101 0.000 2.105 164 Q HA -0.303 4.186 4.340 0.248 0.000 0.217 164 Q C 1.867 177.911 176.000 0.074 0.000 1.029 164 Q CA 2.217 58.071 55.803 0.084 0.000 0.899 164 Q CB 0.044 28.818 28.738 0.061 0.000 1.000 164 Q HN 0.124 nan 8.270 nan 0.000 0.414 165 R N -2.056 118.502 120.500 0.097 0.000 2.237 165 R HA 0.190 4.679 4.340 0.248 0.000 0.195 165 R C -0.179 175.961 176.300 -0.267 0.000 0.956 165 R CA -0.011 56.006 56.100 -0.138 0.000 1.029 165 R CB 0.594 30.730 30.300 -0.273 0.000 0.972 165 R HN 0.068 nan 8.270 nan 0.000 0.493 166 F N -0.486 119.578 119.950 0.191 0.000 2.593 166 F HA 0.361 5.038 4.527 0.249 0.000 0.320 166 F C -0.387 175.605 175.800 0.319 0.000 1.060 166 F CA -1.623 56.531 58.000 0.255 0.000 0.940 166 F CB 1.261 40.445 39.000 0.307 0.000 1.268 166 F HN -0.163 nan 8.300 nan 0.000 0.475 167 Y N -1.298 119.186 120.300 0.308 0.000 2.549 167 Y HA 0.541 5.240 4.550 0.249 0.000 0.339 167 Y C -0.687 175.075 175.900 -0.231 0.000 1.053 167 Y CA -1.909 56.247 58.100 0.093 0.000 1.105 167 Y CB 0.709 39.186 38.460 0.030 0.000 1.258 167 Y HN 0.514 nan 8.280 nan 0.000 0.478 168 D N 1.908 122.004 120.400 -0.507 0.000 2.342 168 D HA -0.010 4.779 4.640 0.248 0.000 0.260 168 D C -0.343 175.700 176.300 -0.428 0.000 1.278 168 D CA 0.465 53.898 54.000 -0.946 0.000 0.910 168 D CB -0.002 40.441 40.800 -0.594 0.000 1.079 168 D HN 0.719 nan 8.370 nan 0.000 0.496 169 N N 1.915 120.300 118.700 -0.526 0.000 2.380 169 N HA 0.047 4.936 4.740 0.248 0.000 0.255 169 N C 0.574 176.002 175.510 -0.135 0.000 1.158 169 N CA -0.206 52.683 53.050 -0.268 0.000 0.878 169 N CB 0.219 38.456 38.487 -0.417 0.000 1.138 169 N HN 0.108 nan 8.380 nan 0.000 0.509 170 S N -0.251 115.374 115.700 -0.125 0.000 2.442 170 S HA -0.096 4.522 4.470 0.248 0.000 0.236 170 S C 1.021 175.637 174.600 0.027 0.000 1.007 170 S CA 0.721 58.904 58.200 -0.028 0.000 0.965 170 S CB -0.050 63.150 63.200 -0.000 0.000 0.773 170 S HN 0.419 nan 8.310 nan 0.000 0.504 171 D N 1.421 121.838 120.400 0.029 0.000 2.271 171 D HA -0.065 4.723 4.640 0.248 0.000 0.207 171 D C 1.478 177.815 176.300 0.062 0.000 0.983 171 D CA 1.011 55.042 54.000 0.052 0.000 0.878 171 D CB 0.003 40.837 40.800 0.056 0.000 0.920 171 D HN 0.290 nan 8.370 nan 0.000 0.479 172 K N 0.018 120.451 120.400 0.056 0.000 2.373 172 K HA 0.108 4.576 4.320 0.248 0.000 0.202 172 K C 1.597 178.257 176.600 0.100 0.000 1.025 172 K CA -0.270 56.063 56.287 0.077 0.000 1.115 172 K CB 0.632 33.181 32.500 0.082 0.000 0.858 172 K HN 0.091 nan 8.250 nan 0.000 0.525 173 L N 1.157 122.433 121.223 0.089 0.000 1.990 173 L HA -0.226 4.263 4.340 0.248 0.000 0.213 173 L C 1.921 178.906 176.870 0.191 0.000 1.072 173 L CA 1.827 56.752 54.840 0.141 0.000 0.755 173 L CB -0.661 41.491 42.059 0.155 0.000 0.889 173 L HN -0.121 nan 8.230 nan 0.000 0.432 174 V N 0.269 120.270 119.914 0.144 0.000 2.324 174 V HA -0.361 3.908 4.120 0.248 0.000 0.250 174 V C 2.158 178.316 176.094 0.106 0.000 1.060 174 V CA 2.302 64.672 62.300 0.117 0.000 1.042 174 V CB -1.119 30.757 31.823 0.089 0.000 0.650 174 V HN 0.562 nan 8.190 nan 0.000 0.450 175 D N -0.731 119.737 120.400 0.113 0.000 2.178 175 D HA -0.169 4.619 4.640 0.248 0.000 0.202 175 D C 1.826 178.200 176.300 0.123 0.000 0.974 175 D CA 1.063 55.123 54.000 0.100 0.000 0.841 175 D CB -0.239 40.621 40.800 0.099 0.000 0.953 175 D HN 0.487 nan 8.370 nan 0.000 0.478 176 F N 0.760 120.706 119.950 -0.007 0.000 2.293 176 F HA 0.101 4.776 4.527 0.247 0.000 0.297 176 F C 0.417 176.201 175.800 -0.028 0.000 1.089 176 F CA 0.189 58.165 58.000 -0.040 0.000 1.377 176 F CB 0.174 39.133 39.000 -0.069 0.000 1.051 176 F HN -0.199 nan 8.300 nan 0.000 0.511 177 L N 2.437 123.731 121.223 0.118 0.000 2.467 177 L HA 0.180 4.669 4.340 0.248 0.000 0.270 177 L C -1.853 174.966 176.870 -0.086 0.000 1.205 177 L CA -2.416 52.424 54.840 0.001 0.000 0.828 177 L CB -0.729 41.349 42.059 0.032 0.000 1.101 177 L HN -0.052 nan 8.230 nan 0.000 0.479 178 P HA 0.038 nan 4.420 nan 0.000 0.266 178 P C 0.327 177.583 177.300 -0.073 0.000 1.195 178 P CA -0.079 62.956 63.100 -0.107 0.000 0.768 178 P CB 0.314 31.948 31.700 -0.111 0.000 0.838 179 S N 0.667 116.332 115.700 -0.058 0.000 2.515 179 S HA -0.107 4.512 4.470 0.248 0.000 0.231 179 S C 1.574 176.155 174.600 -0.031 0.000 0.987 179 S CA 0.902 59.080 58.200 -0.036 0.000 0.936 179 S CB -0.923 62.260 63.200 -0.028 0.000 0.766 179 S HN 0.587 nan 8.310 nan 0.000 0.528 180 S N 1.131 116.806 115.700 -0.041 0.000 2.558 180 S HA 0.288 4.907 4.470 0.248 0.000 0.217 180 S C 0.699 175.276 174.600 -0.037 0.000 0.975 180 S CA -0.594 57.586 58.200 -0.035 0.000 0.912 180 S CB -0.659 62.519 63.200 -0.036 0.000 0.776 180 S HN 0.502 nan 8.310 nan 0.000 0.526 181 I N 1.969 122.509 120.570 -0.050 0.000 2.692 181 I HA 0.146 4.464 4.170 0.248 0.000 0.284 181 I C 0.302 176.408 176.117 -0.019 0.000 1.159 181 I CA 0.309 61.577 61.300 -0.054 0.000 1.423 181 I CB 0.289 38.234 38.000 -0.091 0.000 1.380 181 I HN 0.314 nan 8.210 nan 0.000 0.580 182 Q N 5.427 125.224 119.800 -0.005 0.000 2.325 182 Q HA 0.555 5.044 4.340 0.248 0.000 0.270 182 Q C -1.243 174.781 176.000 0.039 0.000 1.020 182 Q CA -0.557 55.255 55.803 0.016 0.000 0.785 182 Q CB 2.481 31.227 28.738 0.014 0.000 1.259 182 Q HN 0.512 nan 8.270 nan 0.000 0.452 183 L N 2.696 123.951 121.223 0.054 0.000 2.322 183 L HA 0.289 4.778 4.340 0.248 0.000 0.279 183 L C 1.366 178.275 176.870 0.066 0.000 1.036 183 L CA -0.226 54.665 54.840 0.085 0.000 0.807 183 L CB 1.312 43.439 42.059 0.113 0.000 1.226 183 L HN 0.761 nan 8.230 nan 0.000 0.433 184 E N 1.318 121.558 120.200 0.067 0.000 2.385 184 E HA 0.076 4.574 4.350 0.248 0.000 0.194 184 E C 0.752 177.353 176.600 0.002 0.000 1.013 184 E CA 0.093 56.510 56.400 0.028 0.000 0.866 184 E CB 0.340 30.051 29.700 0.018 0.000 0.832 184 E HN 0.692 nan 8.360 nan 0.000 0.500 185 G N 1.129 109.930 108.800 0.000 0.000 2.562 185 G HA2 0.367 4.475 3.960 0.248 0.000 0.275 185 G HA3 0.367 4.475 3.960 0.248 0.000 0.275 185 G C -0.433 174.461 174.900 -0.010 0.000 1.196 185 G CA -0.674 44.400 45.100 -0.045 0.000 0.908 185 G HN -0.010 nan 8.290 nan 0.000 0.524 186 R N -0.762 119.725 120.500 -0.022 0.000 2.732 186 R HA 0.378 4.866 4.340 0.248 0.000 0.278 186 R C -0.599 175.709 176.300 0.014 0.000 0.976 186 R CA -0.964 55.140 56.100 0.007 0.000 0.963 186 R CB 1.924 32.229 30.300 0.010 0.000 1.150 186 R HN 0.394 nan 8.270 nan 0.000 0.478 187 L N 0.896 122.145 121.223 0.043 0.000 2.514 187 L HA 0.087 4.575 4.340 0.248 0.000 0.280 187 L C -0.692 176.224 176.870 0.077 0.000 1.223 187 L CA 1.541 56.423 54.840 0.070 0.000 0.864 187 L CB 0.676 42.778 42.059 0.072 0.000 1.118 187 L HN 0.612 nan 8.230 nan 0.000 0.494 188 T N 3.324 117.954 114.554 0.126 0.000 3.705 188 T HA 0.268 4.767 4.350 0.248 0.000 0.342 188 T C -1.017 173.798 174.700 0.191 0.000 1.043 188 T CA -0.631 61.570 62.100 0.169 0.000 1.071 188 T CB 1.016 70.001 68.868 0.196 0.000 1.124 188 T HN 0.568 nan 8.240 nan 0.000 0.467 189 S N 2.969 118.728 115.700 0.098 0.000 2.433 189 S HA 0.668 5.287 4.470 0.248 0.000 0.310 189 S C -0.469 174.139 174.600 0.013 0.000 1.097 189 S CA -0.778 57.437 58.200 0.025 0.000 1.103 189 S CB 1.612 64.822 63.200 0.016 0.000 0.992 189 S HN 0.701 nan 8.310 nan 0.000 0.469 190 Q N 2.044 121.808 119.800 -0.061 0.000 2.305 190 Q HA 0.349 4.838 4.340 0.248 0.000 0.271 190 Q C -0.962 175.027 176.000 -0.018 0.000 1.046 190 Q CA -0.578 55.214 55.803 -0.018 0.000 0.798 190 Q CB 1.369 30.110 28.738 0.005 0.000 1.286 190 Q HN 0.679 nan 8.270 nan 0.000 0.435 191 E N 3.105 123.326 120.200 0.035 0.000 2.338 191 E HA 0.316 4.815 4.350 0.248 0.000 0.272 191 E C -1.523 175.175 176.600 0.164 0.000 1.029 191 E CA -0.247 56.190 56.400 0.061 0.000 0.872 191 E CB 0.619 30.337 29.700 0.030 0.000 1.015 191 E HN 0.676 nan 8.360 nan 0.000 0.417 192 W N 5.065 126.327 121.300 -0.063 0.000 3.036 192 W HA 0.259 5.068 4.660 0.249 0.000 0.337 192 W C -0.782 175.715 176.519 -0.038 0.000 1.055 192 W CA -0.476 56.840 57.345 -0.050 0.000 1.248 192 W CB 0.512 29.932 29.460 -0.066 0.000 1.335 192 W HN 0.795 nan 8.180 nan 0.000 0.446 193 N N 4.334 122.687 118.700 -0.578 0.000 2.708 193 N HA -0.232 4.656 4.740 0.248 0.000 0.251 193 N C 0.973 176.377 175.510 -0.177 0.000 1.017 193 N CA 1.248 54.012 53.050 -0.478 0.000 0.742 193 N CB -0.883 37.147 38.487 -0.762 0.000 0.943 193 N HN 1.153 nan 8.380 nan 0.000 0.539 194 G N -0.322 108.416 108.800 -0.104 0.000 2.176 194 G HA2 -0.339 3.770 3.960 0.248 0.000 0.253 194 G HA3 -0.339 3.770 3.960 0.248 0.000 0.253 194 G C -0.219 174.680 174.900 -0.001 0.000 0.979 194 G CA 0.678 45.750 45.100 -0.048 0.000 0.641 194 G HN 0.761 nan 8.290 nan 0.000 0.530 195 E N 0.508 120.731 120.200 0.038 0.000 2.212 195 E HA 0.631 5.130 4.350 0.248 0.000 0.268 195 E C -0.134 176.499 176.600 0.054 0.000 0.902 195 E CA -1.269 55.167 56.400 0.059 0.000 0.779 195 E CB 1.964 31.717 29.700 0.088 0.000 1.172 195 E HN 0.215 nan 8.360 nan 0.000 0.409 196 L N 3.747 124.988 121.223 0.030 0.000 2.418 196 L HA 0.189 4.678 4.340 0.248 0.000 0.274 196 L C -1.108 175.742 176.870 -0.034 0.000 1.135 196 L CA -0.130 54.711 54.840 0.000 0.000 0.870 196 L CB 0.841 42.903 42.059 0.003 0.000 1.154 196 L HN 0.479 nan 8.230 nan 0.000 0.462 197 V N 6.671 126.510 119.914 -0.124 0.000 2.313 197 V HA 0.370 4.638 4.120 0.248 0.000 0.278 197 V C 0.049 175.912 176.094 -0.384 0.000 1.017 197 V CA -0.650 61.472 62.300 -0.296 0.000 0.823 197 V CB 1.443 32.961 31.823 -0.508 0.000 1.010 197 V HN 0.707 nan 8.190 nan 0.000 0.443 198 K N 3.478 123.758 120.400 -0.199 0.000 2.345 198 K HA 0.815 5.284 4.320 0.248 0.000 0.255 198 K C 0.087 176.729 176.600 0.069 0.000 0.934 198 K CA 0.089 56.340 56.287 -0.059 0.000 0.801 198 K CB 2.010 34.498 32.500 -0.021 0.000 1.137 198 K HN 0.871 nan 8.250 nan 0.000 0.424 199 G N 2.425 111.374 108.800 0.249 0.000 2.404 199 G HA2 0.147 4.256 3.960 0.248 0.000 0.253 199 G HA3 0.147 4.256 3.960 0.248 0.000 0.253 199 G C -1.850 173.205 174.900 0.257 0.000 1.253 199 G CA -0.967 44.304 45.100 0.284 0.000 0.917 199 G HN 0.448 nan 8.290 nan 0.000 0.480 200 L N 2.114 123.421 121.223 0.140 0.000 2.294 200 L HA 0.455 4.944 4.340 0.248 0.000 0.283 200 L C -2.325 174.335 176.870 -0.349 0.000 1.015 200 L CA -1.879 52.955 54.840 -0.011 0.000 0.831 200 L CB 1.949 44.105 42.059 0.161 0.000 1.217 200 L HN 0.258 nan 8.230 nan 0.000 0.420 201 P HA 0.207 nan 4.420 nan 0.000 0.276 201 P C -0.592 176.283 177.300 -0.708 0.000 1.235 201 P CA -0.157 62.315 63.100 -1.046 0.000 0.772 201 P CB 1.609 32.728 31.700 -0.967 0.000 0.871 202 V N 3.746 123.092 119.914 -0.946 0.000 3.019 202 V HA 0.464 4.733 4.120 0.248 0.000 0.317 202 V C 0.184 175.632 176.094 -1.078 0.000 1.094 202 V CA -0.787 60.944 62.300 -0.948 0.000 1.000 202 V CB 1.728 32.892 31.823 -1.099 0.000 1.060 202 V HN 0.452 nan 8.190 nan 0.000 0.443 203 Q N 1.236 120.633 119.800 -0.672 0.000 2.365 203 Q HA 0.732 5.221 4.340 0.248 0.000 0.269 203 Q C -1.101 174.762 176.000 -0.228 0.000 1.061 203 Q CA -0.546 54.992 55.803 -0.442 0.000 0.816 203 Q CB 3.053 31.645 28.738 -0.244 0.000 1.325 203 Q HN 0.811 nan 8.270 nan 0.000 0.446 204 E N 2.135 122.329 120.200 -0.009 0.000 2.381 204 E HA 0.210 4.709 4.350 0.248 0.000 0.286 204 E C -0.974 175.743 176.600 0.194 0.000 0.960 204 E CA -0.337 56.144 56.400 0.135 0.000 0.793 204 E CB 1.268 31.130 29.700 0.270 0.000 1.225 204 E HN 0.608 nan 8.360 nan 0.000 0.420 205 K N 0.724 121.197 120.400 0.122 0.000 1.779 205 K HA -0.267 4.201 4.320 0.248 0.000 0.128 205 K C 0.837 177.440 176.600 0.006 0.000 1.288 205 K CA 1.612 57.954 56.287 0.092 0.000 0.398 205 K CB -1.334 31.269 32.500 0.171 0.000 0.609 205 K HN 0.680 nan 8.250 nan 0.000 0.874 206 G N 0.127 108.853 108.800 -0.124 0.000 3.314 206 G HA2 0.274 4.382 3.960 0.248 0.000 0.238 206 G HA3 0.274 4.382 3.960 0.248 0.000 0.238 206 G C -0.674 173.934 174.900 -0.486 0.000 1.184 206 G CA 0.197 45.083 45.100 -0.357 0.000 0.806 206 G HN 0.254 nan 8.290 nan 0.000 0.536 207 Y N -1.044 119.250 120.300 -0.009 0.000 2.462 207 Y HA 0.524 5.223 4.550 0.249 0.000 0.346 207 Y C 0.072 175.922 175.900 -0.083 0.000 0.976 207 Y CA -1.219 56.861 58.100 -0.035 0.000 1.044 207 Y CB 1.953 40.403 38.460 -0.016 0.000 1.230 207 Y HN -0.001 nan 8.280 nan 0.000 0.455 208 Q N 3.110 122.924 119.800 0.024 0.000 2.245 208 Q HA 0.673 5.162 4.340 0.248 0.000 0.256 208 Q C -1.723 174.194 176.000 -0.138 0.000 0.942 208 Q CA -0.669 55.029 55.803 -0.175 0.000 0.896 208 Q CB 1.024 29.666 28.738 -0.160 0.000 1.272 208 Q HN 0.560 nan 8.270 nan 0.000 0.442 209 F N 0.586 120.349 119.950 -0.310 0.000 2.599 209 F HA 0.612 5.290 4.527 0.250 0.000 0.311 209 F C -1.806 173.714 175.800 -0.466 0.000 1.076 209 F CA -1.199 56.575 58.000 -0.376 0.000 0.937 209 F CB 1.015 39.710 39.000 -0.508 0.000 1.282 209 F HN 0.335 nan 8.300 nan 0.000 0.460 210 Y N 1.461 121.565 120.300 -0.328 0.000 2.350 210 Y HA 0.556 5.254 4.550 0.247 0.000 0.338 210 Y C -0.955 174.748 175.900 -0.328 0.000 0.961 210 Y CA -1.504 56.383 58.100 -0.354 0.000 1.100 210 Y CB 1.489 39.837 38.460 -0.187 0.000 1.179 210 Y HN 0.453 nan 8.280 nan 0.000 0.454 211 F N 2.083 122.028 119.950 -0.007 0.000 2.506 211 F HA 0.353 5.029 4.527 0.248 0.000 0.371 211 F C 0.852 176.692 175.800 0.068 0.000 1.078 211 F CA -0.615 57.330 58.000 -0.092 0.000 1.195 211 F CB 0.164 38.969 39.000 -0.324 0.000 1.099 211 F HN 0.355 nan 8.300 nan 0.000 0.548 212 T N 1.976 116.698 114.554 0.280 0.000 2.916 212 T HA 0.764 5.263 4.350 0.248 0.000 0.292 212 T C -1.299 173.540 174.700 0.232 0.000 1.055 212 T CA -0.944 61.292 62.100 0.227 0.000 1.009 212 T CB 1.927 70.935 68.868 0.233 0.000 1.118 212 T HN 0.464 nan 8.240 nan 0.000 0.497 213 L N 1.754 123.048 121.223 0.117 0.000 2.356 213 L HA 0.672 5.160 4.340 0.248 0.000 0.277 213 L C -1.932 174.911 176.870 -0.045 0.000 0.996 213 L CA -0.865 53.994 54.840 0.031 0.000 0.822 213 L CB 1.294 43.258 42.059 -0.158 0.000 1.256 213 L HN 0.826 nan 8.230 nan 0.000 0.413 214 Y N 2.889 123.152 120.300 -0.062 0.000 2.352 214 Y HA 0.680 5.379 4.550 0.248 0.000 0.339 214 Y C 0.234 176.146 175.900 0.020 0.000 0.992 214 Y CA -0.433 57.631 58.100 -0.061 0.000 1.100 214 Y CB 2.365 40.810 38.460 -0.024 0.000 1.192 214 Y HN 0.567 nan 8.280 nan 0.000 0.458 215 T N 3.941 118.469 114.554 -0.043 0.000 2.887 215 T HA 0.234 4.733 4.350 0.248 0.000 0.288 215 T C -0.629 174.136 174.700 0.108 0.000 1.021 215 T CA -1.148 60.946 62.100 -0.010 0.000 1.000 215 T CB 1.261 70.022 68.868 -0.178 0.000 1.034 215 T HN 0.293 nan 8.240 nan 0.000 0.467 216 K N 2.474 122.931 120.400 0.095 0.000 2.448 216 K HA 0.127 4.595 4.320 0.248 0.000 0.278 216 K C 0.204 176.886 176.600 0.137 0.000 1.009 216 K CA 0.103 56.308 56.287 -0.137 0.000 0.995 216 K CB 0.505 32.861 32.500 -0.242 0.000 0.917 216 K HN 0.504 nan 8.250 nan 0.000 0.481 217 K N 2.066 122.532 120.400 0.110 0.000 2.319 217 K HA 0.005 4.474 4.320 0.248 0.000 0.265 217 K C 0.228 176.849 176.600 0.036 0.000 1.000 217 K CA -0.537 55.844 56.287 0.157 0.000 0.943 217 K CB 0.308 32.848 32.500 0.067 0.000 0.950 217 K HN 0.295 nan 8.250 nan 0.000 0.485 218 L N 2.376 123.596 121.223 -0.005 0.000 2.514 218 L HA -0.059 4.430 4.340 0.248 0.000 0.280 218 L C -0.189 176.670 176.870 -0.019 0.000 1.223 218 L CA 1.168 56.003 54.840 -0.008 0.000 0.864 218 L CB 0.160 42.202 42.059 -0.027 0.000 1.118 218 L HN 0.534 nan 8.230 nan 0.000 0.494 219 E N 2.815 123.019 120.200 0.008 0.000 2.195 219 E HA 0.286 4.785 4.350 0.248 0.000 0.271 219 E C -0.903 175.747 176.600 0.083 0.000 0.923 219 E CA -0.999 55.408 56.400 0.013 0.000 0.790 219 E CB 0.994 30.708 29.700 0.025 0.000 1.155 219 E HN 0.490 nan 8.360 nan 0.000 0.402 220 H N 0.986 119.996 119.070 -0.100 0.000 2.771 220 H HA -0.014 4.691 4.556 0.248 0.000 0.364 220 H C -0.389 174.790 175.328 -0.250 0.000 1.133 220 H CA 0.361 56.269 56.048 -0.234 0.000 1.423 220 H CB 0.320 29.824 29.762 -0.431 0.000 1.425 220 H HN 0.459 nan 8.280 nan 0.000 0.606 221 H N 2.816 121.763 119.070 -0.205 0.000 2.908 221 H HA 0.076 4.781 4.556 0.248 0.000 0.269 221 H C 0.196 175.449 175.328 -0.125 0.000 1.303 221 H CA -0.170 55.805 56.048 -0.122 0.000 1.341 221 H CB 0.010 29.734 29.762 -0.062 0.000 1.519 221 H HN 0.733 nan 8.280 nan 0.000 0.505 222 H N 2.298 121.505 119.070 0.228 0.000 2.418 222 H HA 0.035 4.739 4.556 0.248 0.000 0.300 222 H C -0.009 175.423 175.328 0.173 0.000 1.041 222 H CA 0.402 56.527 56.048 0.128 0.000 1.364 222 H CB 0.657 30.504 29.762 0.142 0.000 1.439 222 H HN 0.547 nan 8.280 nan 0.000 0.540 223 H N -0.543 118.701 119.070 0.290 0.000 3.042 223 H HA 0.167 4.872 4.556 0.248 0.000 0.345 223 H C -1.612 173.929 175.328 0.355 0.000 1.052 223 H CA -0.760 55.433 56.048 0.242 0.000 1.311 223 H CB 0.636 30.496 29.762 0.163 0.000 1.810 223 H HN 0.213 nan 8.280 nan 0.000 0.505 224 H N 3.612 122.642 119.070 -0.066 0.000 2.604 224 H HA 0.110 4.814 4.556 0.248 0.000 0.306 224 H C -0.488 174.464 175.328 -0.626 0.000 1.075 224 H CA -0.496 55.373 56.048 -0.299 0.000 1.357 224 H CB 0.421 30.116 29.762 -0.111 0.000 1.426 224 H HN 0.789 nan 8.280 nan 0.000 0.470 225 H N 4.933 123.548 119.070 -0.757 0.000 3.107 225 H HA 0.012 4.717 4.556 0.248 0.000 0.301 225 H C -0.533 174.490 175.328 -0.508 0.000 0.981 225 H CA 0.601 56.360 56.048 -0.482 0.000 1.443 225 H CB -0.122 29.430 29.762 -0.350 0.000 1.479 225 H HN 0.525 nan 8.280 nan 0.000 0.564 226 H N 4.238 122.886 119.070 -0.704 0.000 2.492 226 H HA 0.200 4.905 4.556 0.248 0.000 0.345 226 H C 0.078 174.998 175.328 -0.681 0.000 1.136 226 H CA -0.631 55.096 56.048 -0.536 0.000 1.202 226 H CB 0.906 30.559 29.762 -0.181 0.000 1.524 226 H HN 0.825 nan 8.280 nan 0.000 0.506 227 H N 0.000 119.012 119.070 -0.097 0.000 2.539 227 H HA 0.000 4.705 4.556 0.248 0.000 0.296 227 H CA 0.000 56.034 56.048 -0.024 0.000 1.023 227 H CB 0.000 29.785 29.762 0.038 0.000 1.292 227 H HN 0.000 nan 8.280 nan 0.000 0.496