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 1z7q_1_X DATA FIRST_RESID 1 DATA SEQUENCE SDPSSINGGI VVAMTGKDCV AIACDLRLGS QSLGVSNKFE KIFHYGHVFL DATA SEQUENCE GITGLATDVT TLNEMFRYKT NLYKLKEERA IEPETFTQLV SSSLYERRFG DATA SEQUENCE PYFVGPVVAG INSKSGKPFI AGFDLIGCID EAKDFIVSGT ASDQLFGMCE DATA SEQUENCE SLYEPNLEPE DLFETISQAL LNAADRDALS GWGAVVYIIK KDEVVKRYLK DATA SEQUENCE MRQD 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.553 174.600 -0.079 0.000 1.055 1 S CA 0.000 58.166 58.200 -0.057 0.000 1.107 1 S CB 0.000 63.165 63.200 -0.058 0.000 0.593 2 D N 5.297 125.659 120.400 -0.063 0.000 4.723 2 D HA -0.016 4.624 4.640 -0.000 0.000 0.184 2 D C -1.342 174.881 176.300 -0.129 0.000 1.137 2 D CA 0.155 54.111 54.000 -0.073 0.000 0.724 2 D CB 0.408 41.197 40.800 -0.017 0.000 1.242 2 D HN 0.181 nan 8.370 nan 0.000 0.678 3 P HA -0.149 nan 4.420 nan 0.000 0.218 3 P C 0.435 177.625 177.300 -0.183 0.000 1.147 3 P CA 1.093 63.954 63.100 -0.398 0.000 0.827 3 P CB 0.205 31.248 31.700 -1.095 0.000 0.778 4 S N -1.206 114.466 115.700 -0.047 0.000 2.699 4 S HA 0.182 4.651 4.470 -0.000 0.000 0.251 4 S C 0.592 175.210 174.600 0.029 0.000 1.179 4 S CA 0.331 58.572 58.200 0.068 0.000 1.200 4 S CB -0.914 62.386 63.200 0.167 0.000 0.848 4 S HN 0.191 nan 8.310 nan 0.000 0.472 5 S N -1.441 114.251 115.700 -0.013 0.000 2.790 5 S HA 0.240 4.710 4.470 -0.000 0.000 0.213 5 S C 0.688 175.262 174.600 -0.043 0.000 0.790 5 S CA -0.391 57.797 58.200 -0.019 0.000 1.339 5 S CB -0.903 62.288 63.200 -0.014 0.000 1.297 5 S HN 0.363 nan 8.310 nan 0.000 0.565 6 I N 2.136 122.672 120.570 -0.056 0.000 2.296 6 I HA 0.027 4.197 4.170 -0.000 0.000 0.242 6 I C 2.268 178.339 176.117 -0.077 0.000 1.087 6 I CA 1.156 62.414 61.300 -0.070 0.000 1.393 6 I CB -0.362 37.590 38.000 -0.080 0.000 1.093 6 I HN 0.333 nan 8.210 nan 0.000 0.421 7 N N 0.143 118.799 118.700 -0.072 0.000 2.290 7 N HA 0.110 4.850 4.740 -0.000 0.000 0.179 7 N C 0.881 176.343 175.510 -0.079 0.000 1.016 7 N CA 0.590 53.584 53.050 -0.093 0.000 0.871 7 N CB 0.157 38.587 38.487 -0.094 0.000 0.987 7 N HN 0.418 nan 8.380 nan 0.000 0.431 8 G N -0.130 108.645 108.800 -0.041 0.000 2.782 8 G HA2 0.231 4.191 3.960 -0.000 0.000 0.228 8 G HA3 0.231 4.191 3.960 -0.000 0.000 0.228 8 G C -0.090 174.813 174.900 0.005 0.000 1.372 8 G CA -0.610 44.473 45.100 -0.029 0.000 0.862 8 G HN 0.786 nan 8.290 nan 0.000 0.547 9 G N -1.816 106.988 108.800 0.006 0.000 2.392 9 G HA2 0.619 4.579 3.960 -0.000 0.000 0.677 9 G HA3 0.619 4.579 3.960 -0.000 0.000 0.677 9 G C -0.566 174.349 174.900 0.024 0.000 1.334 9 G CA 0.068 45.189 45.100 0.034 0.000 0.961 9 G HN 2.491 nan 8.290 nan 0.000 0.616 10 I N -3.260 117.323 120.570 0.022 0.000 2.913 10 I HA 0.889 5.059 4.170 -0.000 0.000 0.302 10 I C -0.708 175.407 176.117 -0.002 0.000 1.246 10 I CA -1.544 59.756 61.300 -0.000 0.000 1.010 10 I CB 2.228 40.214 38.000 -0.023 0.000 1.259 10 I HN 0.676 nan 8.210 nan 0.000 0.434 11 V N 3.822 123.727 119.914 -0.016 0.000 2.851 11 V HA 0.693 4.813 4.120 -0.000 0.000 0.307 11 V C -1.030 175.046 176.094 -0.030 0.000 1.129 11 V CA -0.659 61.631 62.300 -0.016 0.000 0.932 11 V CB 2.369 34.194 31.823 0.003 0.000 1.024 11 V HN 0.666 nan 8.190 nan 0.000 0.426 12 V N 3.256 123.154 119.914 -0.027 0.000 2.888 12 V HA 0.983 5.103 4.120 -0.000 0.000 0.309 12 V C -0.699 175.397 176.094 0.002 0.000 1.114 12 V CA 0.131 62.419 62.300 -0.021 0.000 0.940 12 V CB 2.160 33.954 31.823 -0.047 0.000 1.021 12 V HN 1.332 nan 8.190 nan 0.000 0.426 13 A N 6.875 129.715 122.820 0.034 0.000 2.435 13 A HA 1.010 5.330 4.320 -0.000 0.000 0.304 13 A C -0.953 176.693 177.584 0.104 0.000 1.064 13 A CA -0.704 51.359 52.037 0.044 0.000 0.727 13 A CB 2.061 21.073 19.000 0.020 0.000 1.284 13 A HN 0.899 nan 8.150 nan 0.000 0.415 14 M N 0.807 120.475 119.600 0.113 0.000 2.575 14 M HA 0.492 4.972 4.480 -0.000 0.000 0.284 14 M C -0.444 175.966 176.300 0.184 0.000 1.253 14 M CA -0.500 54.921 55.300 0.203 0.000 0.861 14 M CB 2.955 35.719 32.600 0.274 0.000 1.733 14 M HN 0.878 nan 8.290 nan 0.000 0.462 15 T N -1.109 113.604 114.554 0.264 0.000 2.885 15 T HA 0.923 5.273 4.350 -0.000 0.000 0.285 15 T C -0.273 174.550 174.700 0.205 0.000 1.019 15 T CA -0.606 61.614 62.100 0.202 0.000 1.010 15 T CB 1.998 70.976 68.868 0.182 0.000 1.022 15 T HN 0.850 nan 8.240 nan 0.000 0.466 16 G N 0.877 109.748 108.800 0.117 0.000 2.921 16 G HA2 0.554 4.514 3.960 -0.000 0.000 0.291 16 G HA3 0.554 4.514 3.960 -0.000 0.000 0.291 16 G C -1.287 173.645 174.900 0.052 0.000 1.370 16 G CA -1.244 43.897 45.100 0.069 0.000 0.847 16 G HN 0.787 nan 8.290 nan 0.000 0.532 17 K N 1.788 122.206 120.400 0.029 0.000 2.307 17 K HA 0.194 4.514 4.320 -0.000 0.000 0.285 17 K C -0.716 175.899 176.600 0.025 0.000 1.073 17 K CA 0.265 56.566 56.287 0.024 0.000 0.996 17 K CB 0.147 32.654 32.500 0.012 0.000 0.994 17 K HN 0.448 nan 8.250 nan 0.000 0.452 18 D N 0.834 121.252 120.400 0.030 0.000 2.699 18 D HA -0.175 4.465 4.640 -0.000 0.000 0.239 18 D C -0.248 176.069 176.300 0.028 0.000 1.136 18 D CA 1.225 55.242 54.000 0.028 0.000 0.668 18 D CB -1.537 39.274 40.800 0.019 0.000 1.060 18 D HN 0.741 nan 8.370 nan 0.000 0.429 19 C N -3.217 116.105 119.300 0.036 0.000 3.176 19 C HA 0.782 5.242 4.460 -0.000 0.000 0.343 19 C C -0.763 174.250 174.990 0.037 0.000 1.332 19 C CA -0.363 58.670 59.018 0.026 0.000 1.200 19 C CB 1.859 29.608 27.740 0.017 0.000 1.440 19 C HN 0.544 nan 8.230 nan 0.000 0.458 20 V N -1.652 118.269 119.914 0.011 0.000 3.181 20 V HA 1.063 5.183 4.120 -0.000 0.000 0.308 20 V C -0.263 175.821 176.094 -0.016 0.000 1.214 20 V CA -0.007 62.301 62.300 0.013 0.000 1.053 20 V CB 1.200 33.018 31.823 -0.007 0.000 1.069 20 V HN 2.740 nan 8.190 nan 0.000 0.441 21 A N 1.889 124.710 122.820 0.001 0.000 2.449 21 A HA 0.954 5.273 4.320 -0.000 0.000 0.302 21 A C -1.401 176.173 177.584 -0.018 0.000 1.048 21 A CA -0.543 51.495 52.037 0.001 0.000 0.708 21 A CB 1.647 20.676 19.000 0.047 0.000 1.274 21 A HN 1.786 nan 8.150 nan 0.000 0.410 22 I N 1.059 121.608 120.570 -0.035 0.000 2.569 22 I HA 0.788 4.957 4.170 -0.000 0.000 0.290 22 I C -0.251 175.865 176.117 -0.002 0.000 1.088 22 I CA 0.027 61.297 61.300 -0.051 0.000 1.047 22 I CB 1.810 39.726 38.000 -0.139 0.000 1.237 22 I HN 1.146 nan 8.210 nan 0.000 0.421 23 A N 5.762 128.577 122.820 -0.007 0.000 2.556 23 A HA 0.962 5.282 4.320 -0.000 0.000 0.294 23 A C -1.079 176.496 177.584 -0.016 0.000 1.091 23 A CA -0.170 51.871 52.037 0.006 0.000 0.704 23 A CB 1.264 20.257 19.000 -0.012 0.000 1.300 23 A HN 1.413 nan 8.150 nan 0.000 0.406 24 C N 0.249 119.542 119.300 -0.011 0.000 3.311 24 C HA 0.810 5.270 4.460 -0.000 0.000 0.325 24 C C -0.486 174.508 174.990 0.007 0.000 1.352 24 C CA -0.325 58.686 59.018 -0.011 0.000 1.308 24 C CB 1.054 28.777 27.740 -0.028 0.000 1.619 24 C HN 1.087 nan 8.230 nan 0.000 0.469 25 D N 0.561 120.977 120.400 0.027 0.000 2.403 25 D HA 0.310 4.950 4.640 -0.000 0.000 0.278 25 D C 0.411 176.767 176.300 0.094 0.000 1.230 25 D CA -0.307 53.730 54.000 0.061 0.000 1.062 25 D CB 0.592 41.430 40.800 0.063 0.000 1.119 25 D HN 0.708 nan 8.370 nan 0.000 0.557 26 L N -2.079 119.236 121.223 0.152 0.000 3.076 26 L HA 0.177 4.517 4.340 -0.000 0.000 0.271 26 L C 1.307 178.341 176.870 0.273 0.000 1.152 26 L CA -0.457 54.506 54.840 0.205 0.000 0.996 26 L CB 0.429 42.624 42.059 0.228 0.000 1.453 26 L HN 0.253 nan 8.230 nan 0.000 0.571 27 R N 1.871 122.503 120.500 0.219 0.000 2.623 27 R HA 0.264 4.604 4.340 -0.000 0.000 0.271 27 R C -1.112 175.225 176.300 0.062 0.000 1.043 27 R CA 0.016 56.187 56.100 0.118 0.000 1.083 27 R CB 0.704 30.926 30.300 -0.129 0.000 0.974 27 R HN 0.011 nan 8.270 nan 0.000 0.436 28 L N 3.471 124.679 121.223 -0.025 0.000 2.439 28 L HA 0.669 5.009 4.340 -0.000 0.000 0.270 28 L C -1.137 175.615 176.870 -0.197 0.000 0.972 28 L CA 0.035 54.769 54.840 -0.176 0.000 0.836 28 L CB 2.099 43.904 42.059 -0.423 0.000 1.255 28 L HN 0.758 nan 8.230 nan 0.000 0.404 29 G N 1.382 110.055 108.800 -0.213 0.000 2.695 29 G HA2 0.541 4.501 3.960 -0.000 0.000 0.290 29 G HA3 0.541 4.501 3.960 -0.000 0.000 0.290 29 G C -1.785 173.023 174.900 -0.154 0.000 1.410 29 G CA -0.634 44.345 45.100 -0.202 0.000 0.844 29 G HN 0.579 nan 8.290 nan 0.000 0.478 30 S N 0.430 116.058 115.700 -0.121 0.000 2.438 30 S HA 0.489 4.958 4.470 -0.000 0.000 0.316 30 S C 0.633 175.181 174.600 -0.087 0.000 1.084 30 S CA -0.220 57.923 58.200 -0.094 0.000 1.107 30 S CB 0.133 63.290 63.200 -0.072 0.000 0.981 30 S HN 0.711 nan 8.310 nan 0.000 0.466 31 Q N 2.172 121.922 119.800 -0.084 0.000 1.669 31 Q HA -0.261 4.079 4.340 -0.000 0.000 0.383 31 Q C 1.638 177.586 176.000 -0.087 0.000 0.879 31 Q CA 1.899 57.658 55.803 -0.073 0.000 0.787 31 Q CB -2.307 26.397 28.738 -0.057 0.000 3.896 31 Q HN 0.982 nan 8.270 nan 0.000 0.687 32 S N 0.488 116.145 115.700 -0.071 0.000 2.406 32 S HA -0.011 4.459 4.470 -0.000 0.000 0.228 32 S C 1.104 175.649 174.600 -0.091 0.000 1.020 32 S CA 0.929 59.084 58.200 -0.075 0.000 0.965 32 S CB -0.153 63.019 63.200 -0.047 0.000 0.798 32 S HN 0.354 nan 8.310 nan 0.000 0.488 33 L N 3.225 124.402 121.223 -0.075 0.000 2.477 33 L HA 0.500 4.840 4.340 -0.000 0.000 0.272 33 L C 0.599 177.393 176.870 -0.127 0.000 1.157 33 L CA 0.121 54.922 54.840 -0.065 0.000 0.889 33 L CB -0.032 42.007 42.059 -0.033 0.000 1.158 33 L HN 0.249 nan 8.230 nan 0.000 0.473 34 G N 4.387 113.088 108.800 -0.165 0.000 2.355 34 G HA2 0.435 4.395 3.960 -0.000 0.000 0.276 34 G HA3 0.435 4.395 3.960 -0.000 0.000 0.276 34 G C 0.469 175.335 174.900 -0.056 0.000 1.198 34 G CA -0.399 44.456 45.100 -0.408 0.000 0.876 34 G HN 0.617 nan 8.290 nan 0.000 0.478 35 V N 1.840 121.725 119.914 -0.049 0.000 2.788 35 V HA 0.221 4.341 4.120 -0.000 0.000 0.241 35 V C 1.297 177.534 176.094 0.239 0.000 1.083 35 V CA 1.391 63.748 62.300 0.095 0.000 1.103 35 V CB 0.670 32.494 31.823 0.001 0.000 0.800 35 V HN 0.667 nan 8.190 nan 0.000 0.476 36 S N 0.411 116.271 115.700 0.268 0.000 2.588 36 S HA 0.419 4.889 4.470 -0.000 0.000 0.275 36 S C -0.611 174.317 174.600 0.548 0.000 1.130 36 S CA -0.422 57.999 58.200 0.368 0.000 0.855 36 S CB 1.591 64.933 63.200 0.237 0.000 1.116 36 S HN 0.625 nan 8.310 nan 0.000 0.472 37 N N 1.089 120.066 118.700 0.462 0.000 2.451 37 N HA 0.349 5.089 4.740 -0.000 0.000 0.271 37 N C -0.506 175.164 175.510 0.268 0.000 1.410 37 N CA -0.552 52.761 53.050 0.439 0.000 0.884 37 N CB 0.420 39.056 38.487 0.247 0.000 1.332 37 N HN 0.374 nan 8.380 nan 0.000 0.498 38 K N 0.283 120.847 120.400 0.273 0.000 2.609 38 K HA 0.142 4.461 4.320 -0.000 0.000 0.195 38 K C -1.195 175.544 176.600 0.231 0.000 1.144 38 K CA -0.436 55.981 56.287 0.216 0.000 1.084 38 K CB 0.487 33.084 32.500 0.160 0.000 0.877 38 K HN 0.070 nan 8.250 nan 0.000 0.540 39 F N 3.307 123.335 119.950 0.130 0.000 2.405 39 F HA 0.190 4.717 4.527 -0.000 0.000 0.358 39 F C 0.116 175.959 175.800 0.071 0.000 1.151 39 F CA -0.476 57.585 58.000 0.102 0.000 1.161 39 F CB 0.282 39.340 39.000 0.097 0.000 1.245 39 F HN -0.068 nan 8.300 nan 0.000 0.545 40 E N 4.469 124.428 120.200 -0.402 0.000 2.283 40 E HA 0.120 4.470 4.350 -0.000 0.000 0.278 40 E C 0.290 176.534 176.600 -0.592 0.000 1.027 40 E CA -0.376 55.811 56.400 -0.355 0.000 0.843 40 E CB 1.286 30.834 29.700 -0.252 0.000 1.062 40 E HN 0.484 nan 8.360 nan 0.000 0.401 41 K N 1.324 121.476 120.400 -0.414 0.000 2.358 41 K HA 0.271 4.591 4.320 -0.000 0.000 0.197 41 K C -0.013 176.190 176.600 -0.661 0.000 1.025 41 K CA 0.142 56.183 56.287 -0.411 0.000 1.104 41 K CB 0.474 32.915 32.500 -0.098 0.000 0.855 41 K HN 0.386 nan 8.250 nan 0.000 0.531 42 I N 1.522 121.658 120.570 -0.723 0.000 2.339 42 I HA 0.333 4.503 4.170 -0.000 0.000 0.290 42 I C -0.626 174.968 176.117 -0.871 0.000 0.994 42 I CA -0.840 60.064 61.300 -0.660 0.000 1.191 42 I CB 0.781 38.529 38.000 -0.419 0.000 1.343 42 I HN -0.169 nan 8.210 nan 0.000 0.458 43 F N 3.674 123.470 119.950 -0.258 0.000 2.631 43 F HA 0.654 5.180 4.527 -0.000 0.000 0.350 43 F C -0.047 175.311 175.800 -0.738 0.000 1.080 43 F CA -0.823 56.907 58.000 -0.450 0.000 1.026 43 F CB 1.226 39.994 39.000 -0.387 0.000 1.347 43 F HN 0.514 nan 8.300 nan 0.000 0.501 44 H N -2.025 116.546 119.070 -0.833 0.000 3.085 44 H HA 0.530 5.086 4.556 -0.000 0.000 0.356 44 H C -2.423 172.236 175.328 -1.116 0.000 1.178 44 H CA -1.485 53.818 56.048 -1.241 0.000 1.214 44 H CB 0.496 29.259 29.762 -1.665 0.000 1.881 44 H HN 0.462 nan 8.280 nan 0.000 0.538 45 Y N 3.143 123.288 120.300 -0.258 0.000 2.555 45 Y HA 0.578 5.128 4.550 -0.000 0.000 0.326 45 Y C 1.261 177.036 175.900 -0.209 0.000 0.984 45 Y CA -0.053 57.909 58.100 -0.229 0.000 1.298 45 Y CB 1.220 39.458 38.460 -0.370 0.000 1.094 45 Y HN 1.357 nan 8.280 nan 0.000 0.500 46 G N 1.909 110.736 108.800 0.045 0.000 2.523 46 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.271 46 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.271 46 G C 0.434 175.347 174.900 0.022 0.000 1.146 46 G CA 0.311 45.447 45.100 0.061 0.000 0.961 46 G HN 0.922 nan 8.290 nan 0.000 0.549 47 H N 0.366 119.415 119.070 -0.036 0.000 2.507 47 H HA 0.565 5.121 4.556 -0.000 0.000 0.294 47 H C 0.189 175.574 175.328 0.095 0.000 1.064 47 H CA 0.505 56.575 56.048 0.037 0.000 1.138 47 H CB -0.533 29.263 29.762 0.056 0.000 1.515 47 H HN 0.490 nan 8.280 nan 0.000 0.547 48 V N 1.895 121.628 119.914 -0.302 0.000 2.459 48 V HA 0.275 4.395 4.120 -0.000 0.000 0.295 48 V C -0.673 175.281 176.094 -0.234 0.000 1.029 48 V CA -0.639 61.502 62.300 -0.265 0.000 0.874 48 V CB 1.190 32.698 31.823 -0.526 0.000 0.985 48 V HN 0.065 nan 8.190 nan 0.000 0.438 49 F N 4.926 124.740 119.950 -0.228 0.000 2.480 49 F HA 0.781 5.308 4.527 -0.000 0.000 0.329 49 F C -0.235 175.499 175.800 -0.110 0.000 1.091 49 F CA -0.980 56.896 58.000 -0.207 0.000 0.972 49 F CB 1.859 40.721 39.000 -0.229 0.000 1.150 49 F HN 0.319 nan 8.300 nan 0.000 0.467 50 L N 2.212 123.469 121.223 0.057 0.000 2.438 50 L HA 0.879 5.219 4.340 -0.000 0.000 0.270 50 L C -0.701 176.250 176.870 0.135 0.000 0.972 50 L CA -0.204 54.738 54.840 0.171 0.000 0.831 50 L CB 1.841 44.110 42.059 0.349 0.000 1.273 50 L HN 0.596 nan 8.230 nan 0.000 0.405 51 G N 5.475 114.336 108.800 0.101 0.000 2.416 51 G HA2 0.737 4.697 3.960 -0.000 0.000 0.329 51 G HA3 0.737 4.697 3.960 -0.000 0.000 0.329 51 G C -1.209 173.766 174.900 0.125 0.000 1.173 51 G CA -0.520 44.603 45.100 0.038 0.000 0.929 51 G HN 0.621 nan 8.290 nan 0.000 0.475 52 I N 1.121 121.782 120.570 0.151 0.000 2.619 52 I HA 0.472 4.642 4.170 -0.000 0.000 0.292 52 I C 0.184 176.399 176.117 0.163 0.000 1.100 52 I CA -0.845 60.567 61.300 0.188 0.000 1.043 52 I CB 2.777 40.943 38.000 0.277 0.000 1.239 52 I HN 0.653 nan 8.210 nan 0.000 0.420 53 T N 1.046 115.685 114.554 0.141 0.000 2.910 53 T HA 0.958 5.308 4.350 -0.000 0.000 0.287 53 T C 0.125 174.912 174.700 0.144 0.000 1.050 53 T CA -0.090 62.090 62.100 0.133 0.000 1.011 53 T CB 2.167 71.091 68.868 0.094 0.000 1.195 53 T HN 1.314 nan 8.240 nan 0.000 0.540 54 G N 0.266 109.146 108.800 0.133 0.000 2.416 54 G HA2 0.123 4.083 3.960 -0.000 0.000 0.203 54 G HA3 0.123 4.083 3.960 -0.000 0.000 0.203 54 G C -0.896 174.083 174.900 0.131 0.000 1.227 54 G CA -0.475 44.709 45.100 0.140 0.000 1.041 54 G HN 1.287 nan 8.290 nan 0.000 0.546 55 L N 2.059 123.374 121.223 0.153 0.000 2.638 55 L HA 0.553 4.893 4.340 -0.000 0.000 0.273 55 L C 2.193 179.136 176.870 0.122 0.000 1.147 55 L CA 1.556 56.464 54.840 0.113 0.000 0.941 55 L CB 0.183 42.330 42.059 0.148 0.000 1.251 55 L HN 1.762 nan 8.230 nan 0.000 0.479 56 A N 3.664 126.525 122.820 0.068 0.000 1.915 56 A HA -0.294 4.026 4.320 -0.000 0.000 0.220 56 A C 2.144 179.808 177.584 0.133 0.000 1.198 56 A CA 2.472 54.558 52.037 0.083 0.000 0.647 56 A CB -1.038 17.868 19.000 -0.157 0.000 0.825 56 A HN 0.824 nan 8.150 nan 0.000 0.456 57 T N -1.206 113.397 114.554 0.081 0.000 2.881 57 T HA -0.131 4.219 4.350 -0.000 0.000 0.270 57 T C 1.413 176.183 174.700 0.117 0.000 1.068 57 T CA 1.790 63.944 62.100 0.090 0.000 1.131 57 T CB -0.507 68.396 68.868 0.058 0.000 0.871 57 T HN 0.507 nan 8.240 nan 0.000 0.479 58 D N 0.008 120.497 120.400 0.149 0.000 2.240 58 D HA 0.059 4.699 4.640 -0.000 0.000 0.206 58 D C 2.240 178.603 176.300 0.105 0.000 0.963 58 D CA 0.472 54.575 54.000 0.172 0.000 0.863 58 D CB -0.191 40.767 40.800 0.263 0.000 0.973 58 D HN 0.266 nan 8.370 nan 0.000 0.501 59 V N 1.286 121.297 119.914 0.161 0.000 2.287 59 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 59 V C 2.522 178.688 176.094 0.119 0.000 1.053 59 V CA 1.971 64.387 62.300 0.193 0.000 1.027 59 V CB -0.663 31.363 31.823 0.337 0.000 0.646 59 V HN 0.222 nan 8.190 nan 0.000 0.447 60 T N -0.454 114.195 114.554 0.159 0.000 2.684 60 T HA -0.204 4.145 4.350 -0.000 0.000 0.267 60 T C 1.914 176.574 174.700 -0.066 0.000 1.036 60 T CA 2.174 64.316 62.100 0.070 0.000 1.148 60 T CB -0.445 68.510 68.868 0.145 0.000 0.863 60 T HN 0.614 nan 8.240 nan 0.000 0.436 61 T N 2.583 117.110 114.554 -0.044 0.000 2.720 61 T HA 0.003 4.353 4.350 -0.000 0.000 0.268 61 T C 1.980 176.520 174.700 -0.266 0.000 1.037 61 T CA 0.885 62.920 62.100 -0.108 0.000 1.144 61 T CB -0.452 68.397 68.868 -0.030 0.000 0.864 61 T HN 0.250 nan 8.240 nan 0.000 0.444 62 L N 1.136 122.169 121.223 -0.317 0.000 2.056 62 L HA -0.107 4.232 4.340 -0.000 0.000 0.207 62 L C 2.724 179.333 176.870 -0.434 0.000 1.078 62 L CA 1.284 55.813 54.840 -0.518 0.000 0.749 62 L CB -0.670 41.174 42.059 -0.359 0.000 0.901 62 L HN 0.293 nan 8.230 nan 0.000 0.433 63 N N 0.484 118.969 118.700 -0.359 0.000 2.069 63 N HA -0.246 4.494 4.740 -0.000 0.000 0.191 63 N C 1.709 177.075 175.510 -0.241 0.000 1.031 63 N CA 1.805 54.589 53.050 -0.443 0.000 0.852 63 N CB -0.008 37.794 38.487 -1.141 0.000 1.018 63 N HN 0.329 nan 8.380 nan 0.000 0.423 64 E N -0.020 120.033 120.200 -0.246 0.000 2.110 64 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 64 E C 2.033 178.523 176.600 -0.183 0.000 0.988 64 E CA 0.998 57.308 56.400 -0.150 0.000 0.804 64 E CB -0.342 29.286 29.700 -0.120 0.000 0.745 64 E HN 0.556 nan 8.360 nan 0.000 0.458 65 M N 0.320 119.699 119.600 -0.368 0.000 2.175 65 M HA -0.134 4.346 4.480 -0.000 0.000 0.264 65 M C 1.591 177.627 176.300 -0.440 0.000 1.063 65 M CA 1.493 56.489 55.300 -0.505 0.000 1.119 65 M CB 0.027 32.161 32.600 -0.776 0.000 1.377 65 M HN -0.027 nan 8.290 nan 0.000 0.415 66 F N -0.091 119.716 119.950 -0.238 0.000 2.234 66 F HA 0.050 4.577 4.527 -0.000 0.000 0.296 66 F C 2.578 178.059 175.800 -0.531 0.000 1.089 66 F CA 1.054 58.832 58.000 -0.370 0.000 1.343 66 F CB -1.052 37.692 39.000 -0.425 0.000 1.040 66 F HN 0.174 nan 8.300 nan 0.000 0.498 67 R N -0.467 119.904 120.500 -0.216 0.000 2.082 67 R HA -0.273 4.067 4.340 -0.000 0.000 0.234 67 R C 2.353 178.655 176.300 0.004 0.000 1.136 67 R CA 1.982 58.038 56.100 -0.074 0.000 0.935 67 R CB -1.078 29.267 30.300 0.074 0.000 0.842 67 R HN 0.270 nan 8.270 nan 0.000 0.430 68 Y N 1.552 121.795 120.300 -0.095 0.000 2.040 68 Y HA -0.314 4.236 4.550 -0.000 0.000 0.275 68 Y C 1.972 177.849 175.900 -0.039 0.000 1.171 68 Y CA 2.310 60.372 58.100 -0.062 0.000 1.123 68 Y CB -0.283 38.128 38.460 -0.081 0.000 0.963 68 Y HN 0.054 nan 8.280 nan 0.000 0.493 69 K N -0.811 119.801 120.400 0.354 0.000 2.032 69 K HA -0.179 4.141 4.320 -0.000 0.000 0.209 69 K C 2.112 178.801 176.600 0.149 0.000 1.048 69 K CA 2.316 58.768 56.287 0.275 0.000 0.927 69 K CB -0.517 32.126 32.500 0.237 0.000 0.712 69 K HN 0.618 nan 8.250 nan 0.000 0.441 70 T N -0.487 114.090 114.554 0.038 0.000 2.821 70 T HA -0.092 4.258 4.350 -0.000 0.000 0.267 70 T C 1.596 176.326 174.700 0.051 0.000 1.046 70 T CA 1.343 63.436 62.100 -0.011 0.000 1.139 70 T CB -0.312 68.446 68.868 -0.183 0.000 0.871 70 T HN 0.062 nan 8.240 nan 0.000 0.454 71 N N 1.547 120.255 118.700 0.014 0.000 2.166 71 N HA 0.083 4.823 4.740 -0.000 0.000 0.186 71 N C 1.787 177.306 175.510 0.015 0.000 1.019 71 N CA 0.824 53.877 53.050 0.006 0.000 0.856 71 N CB -0.627 37.831 38.487 -0.048 0.000 0.993 71 N HN 0.361 nan 8.380 nan 0.000 0.426 72 L N -0.725 120.495 121.223 -0.006 0.000 2.141 72 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 72 L C 2.091 179.013 176.870 0.085 0.000 1.094 72 L CA 0.867 55.707 54.840 -0.001 0.000 0.763 72 L CB -0.275 41.768 42.059 -0.025 0.000 0.908 72 L HN 0.191 nan 8.230 nan 0.000 0.437 73 Y N 0.908 121.212 120.300 0.007 0.000 2.092 73 Y HA -0.304 4.245 4.550 -0.000 0.000 0.282 73 Y C 2.704 178.617 175.900 0.022 0.000 1.126 73 Y CA 1.857 59.974 58.100 0.027 0.000 1.111 73 Y CB -0.234 38.253 38.460 0.046 0.000 0.987 73 Y HN -0.047 nan 8.280 nan 0.000 0.489 74 K N -0.066 120.573 120.400 0.398 0.000 2.052 74 K HA -0.275 4.044 4.320 -0.000 0.000 0.215 74 K C 2.024 178.689 176.600 0.109 0.000 1.053 74 K CA 2.327 58.766 56.287 0.254 0.000 0.934 74 K CB -0.580 32.014 32.500 0.157 0.000 0.717 74 K HN 0.365 nan 8.250 nan 0.000 0.450 75 L N 1.151 122.413 121.223 0.064 0.000 2.043 75 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 75 L C 2.326 179.192 176.870 -0.006 0.000 1.075 75 L CA 1.815 56.666 54.840 0.019 0.000 0.752 75 L CB -0.239 41.820 42.059 -0.000 0.000 0.891 75 L HN 0.165 nan 8.230 nan 0.000 0.432 76 K N -0.878 119.503 120.400 -0.031 0.000 2.116 76 K HA -0.065 4.255 4.320 -0.000 0.000 0.203 76 K C 1.714 178.254 176.600 -0.100 0.000 1.052 76 K CA 1.074 57.319 56.287 -0.071 0.000 0.952 76 K CB 0.025 32.468 32.500 -0.095 0.000 0.729 76 K HN 0.342 nan 8.250 nan 0.000 0.446 77 E N 0.570 120.683 120.200 -0.146 0.000 2.474 77 E HA -0.010 4.340 4.350 -0.000 0.000 0.195 77 E C -0.824 175.761 176.600 -0.025 0.000 1.039 77 E CA -0.030 56.291 56.400 -0.132 0.000 0.881 77 E CB 0.522 30.053 29.700 -0.282 0.000 0.970 77 E HN 0.159 nan 8.360 nan 0.000 0.486 78 E N 0.913 121.118 120.200 0.007 0.000 2.320 78 E HA -0.250 4.100 4.350 -0.000 0.000 0.234 78 E C -0.509 176.129 176.600 0.063 0.000 1.183 78 E CA 0.708 57.128 56.400 0.033 0.000 0.713 78 E CB -1.297 28.412 29.700 0.016 0.000 1.226 78 E HN 0.314 nan 8.360 nan 0.000 0.382 79 R N -2.159 118.409 120.500 0.113 0.000 2.824 79 R HA 0.660 4.999 4.340 -0.000 0.000 0.267 79 R C -1.415 175.028 176.300 0.238 0.000 1.035 79 R CA -0.454 55.736 56.100 0.150 0.000 0.887 79 R CB 0.547 30.932 30.300 0.143 0.000 1.262 79 R HN 0.149 nan 8.270 nan 0.000 0.487 80 A N 3.064 126.000 122.820 0.194 0.000 2.371 80 A HA 0.406 4.726 4.320 -0.000 0.000 0.257 80 A C 0.368 178.024 177.584 0.120 0.000 1.089 80 A CA -0.740 51.394 52.037 0.162 0.000 0.794 80 A CB 0.316 19.420 19.000 0.173 0.000 1.029 80 A HN 0.721 nan 8.150 nan 0.000 0.488 81 I N 0.830 121.275 120.570 -0.208 0.000 2.836 81 I HA 0.136 4.306 4.170 -0.000 0.000 0.285 81 I C 0.113 176.134 176.117 -0.159 0.000 1.174 81 I CA -0.070 60.954 61.300 -0.460 0.000 1.405 81 I CB 0.517 37.918 38.000 -0.997 0.000 1.385 81 I HN 0.617 nan 8.210 nan 0.000 0.594 82 E N 6.801 126.986 120.200 -0.025 0.000 2.250 82 E HA 0.286 4.636 4.350 -0.000 0.000 0.265 82 E C -1.946 174.692 176.600 0.064 0.000 1.033 82 E CA -1.987 54.446 56.400 0.054 0.000 0.888 82 E CB 0.702 30.497 29.700 0.158 0.000 1.151 82 E HN 0.421 nan 8.360 nan 0.000 0.412 83 P HA -0.183 nan 4.420 nan 0.000 0.216 83 P C 0.510 178.051 177.300 0.402 0.000 1.153 83 P CA 1.657 64.889 63.100 0.220 0.000 0.858 83 P CB 0.426 32.344 31.700 0.365 0.000 0.789 84 E N -1.479 119.013 120.200 0.486 0.000 2.051 84 E HA -0.074 4.276 4.350 -0.000 0.000 0.189 84 E C 2.011 178.769 176.600 0.263 0.000 0.979 84 E CA 1.314 57.993 56.400 0.466 0.000 0.803 84 E CB -1.799 28.031 29.700 0.217 0.000 0.761 84 E HN 0.125 nan 8.360 nan 0.000 0.451 85 T N 1.003 115.680 114.554 0.204 0.000 2.822 85 T HA -0.155 4.194 4.350 -0.000 0.000 0.270 85 T C 1.348 176.147 174.700 0.165 0.000 1.064 85 T CA 1.151 63.352 62.100 0.169 0.000 1.131 85 T CB -0.337 68.634 68.868 0.172 0.000 0.858 85 T HN 0.110 nan 8.240 nan 0.000 0.483 86 F N 1.616 121.555 119.950 -0.018 0.000 2.219 86 F HA 0.019 4.546 4.527 -0.000 0.000 0.294 86 F C 2.471 178.235 175.800 -0.060 0.000 1.086 86 F CA 0.930 58.868 58.000 -0.102 0.000 1.330 86 F CB -0.839 38.071 39.000 -0.151 0.000 1.047 86 F HN -0.001 nan 8.300 nan 0.000 0.495 87 T N 0.717 115.300 114.554 0.049 0.000 2.635 87 T HA -0.226 4.124 4.350 -0.000 0.000 0.267 87 T C 1.882 176.618 174.700 0.061 0.000 1.040 87 T CA 1.715 63.864 62.100 0.081 0.000 1.156 87 T CB -0.297 68.682 68.868 0.185 0.000 0.863 87 T HN 0.215 nan 8.240 nan 0.000 0.430 88 Q N 0.381 120.225 119.800 0.072 0.000 2.152 88 Q HA -0.103 4.237 4.340 -0.000 0.000 0.206 88 Q C 2.320 178.313 176.000 -0.013 0.000 0.985 88 Q CA 1.097 56.933 55.803 0.054 0.000 0.863 88 Q CB -0.830 27.948 28.738 0.066 0.000 0.904 88 Q HN 0.396 nan 8.270 nan 0.000 0.422 89 L N 0.288 121.452 121.223 -0.098 0.000 1.937 89 L HA -0.125 4.215 4.340 -0.000 0.000 0.213 89 L C 2.338 179.070 176.870 -0.230 0.000 1.077 89 L CA 1.997 56.755 54.840 -0.137 0.000 0.758 89 L CB -1.265 40.690 42.059 -0.175 0.000 0.888 89 L HN 0.144 nan 8.230 nan 0.000 0.433 90 V N -1.306 118.246 119.914 -0.604 0.000 2.764 90 V HA -0.279 3.840 4.120 -0.000 0.000 0.261 90 V C 2.433 178.275 176.094 -0.421 0.000 1.108 90 V CA 2.337 64.245 62.300 -0.654 0.000 1.129 90 V CB -0.805 30.196 31.823 -1.369 0.000 0.701 90 V HN 0.689 nan 8.190 nan 0.000 0.495 91 S N 0.569 116.133 115.700 -0.226 0.000 2.348 91 S HA -0.146 4.324 4.470 -0.000 0.000 0.219 91 S C 2.288 176.896 174.600 0.013 0.000 1.033 91 S CA 1.873 60.063 58.200 -0.017 0.000 0.974 91 S CB -0.507 62.797 63.200 0.174 0.000 0.868 91 S HN 1.066 nan 8.310 nan 0.000 0.459 92 S N 1.401 117.109 115.700 0.014 0.000 2.353 92 S HA -0.112 4.358 4.470 -0.000 0.000 0.222 92 S C 2.079 176.730 174.600 0.086 0.000 1.035 92 S CA 1.822 60.056 58.200 0.058 0.000 1.025 92 S CB -1.263 61.964 63.200 0.045 0.000 0.902 92 S HN 0.492 nan 8.310 nan 0.000 0.440 93 S N 2.661 118.388 115.700 0.045 0.000 2.380 93 S HA -0.122 4.348 4.470 -0.000 0.000 0.229 93 S C 1.868 176.501 174.600 0.055 0.000 1.050 93 S CA 1.891 60.117 58.200 0.044 0.000 1.100 93 S CB -0.954 62.296 63.200 0.083 0.000 0.984 93 S HN 0.493 nan 8.310 nan 0.000 0.434 94 L N -0.667 120.575 121.223 0.032 0.000 2.079 94 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 94 L C 2.366 179.305 176.870 0.115 0.000 1.081 94 L CA 1.567 56.446 54.840 0.066 0.000 0.752 94 L CB -0.460 41.599 42.059 0.000 0.000 0.896 94 L HN 0.340 nan 8.230 nan 0.000 0.433 95 Y N 0.883 121.165 120.300 -0.031 0.000 2.263 95 Y HA -0.180 4.370 4.550 -0.000 0.000 0.292 95 Y C 2.403 178.261 175.900 -0.069 0.000 1.130 95 Y CA 1.185 59.248 58.100 -0.062 0.000 1.179 95 Y CB -0.067 38.363 38.460 -0.051 0.000 0.998 95 Y HN 0.186 nan 8.280 nan 0.000 0.532 96 E N -0.204 120.021 120.200 0.042 0.000 2.393 96 E HA -0.199 4.151 4.350 -0.000 0.000 0.201 96 E C 0.737 177.262 176.600 -0.124 0.000 1.025 96 E CA 0.591 56.972 56.400 -0.033 0.000 0.856 96 E CB -0.043 29.671 29.700 0.022 0.000 0.771 96 E HN 0.262 nan 8.360 nan 0.000 0.526 97 R N 0.611 121.021 120.500 -0.151 0.000 2.865 97 R HA 0.135 4.475 4.340 -0.000 0.000 0.370 97 R C 1.083 177.177 176.300 -0.343 0.000 1.168 97 R CA -0.129 55.845 56.100 -0.210 0.000 1.058 97 R CB 0.346 30.521 30.300 -0.208 0.000 1.419 97 R HN -0.025 nan 8.270 nan 0.000 0.580 98 R N -0.060 120.095 120.500 -0.576 0.000 2.193 98 R HA -0.044 4.296 4.340 -0.000 0.000 0.229 98 R C 0.227 175.975 176.300 -0.919 0.000 1.110 98 R CA 1.558 57.126 56.100 -0.887 0.000 0.988 98 R CB -0.065 29.349 30.300 -1.476 0.000 0.871 98 R HN 0.049 nan 8.270 nan 0.000 0.458 99 F N -1.242 118.581 119.950 -0.211 0.000 2.791 99 F HA 0.486 5.013 4.527 -0.000 0.000 0.308 99 F C 0.505 176.225 175.800 -0.133 0.000 1.138 99 F CA -0.200 57.711 58.000 -0.148 0.000 1.294 99 F CB 1.484 40.412 39.000 -0.120 0.000 0.975 99 F HN 0.099 nan 8.300 nan 0.000 0.512 100 G N 1.668 110.416 108.800 -0.087 0.000 4.494 100 G HA2 0.158 4.117 3.960 -0.000 0.000 0.238 100 G HA3 0.158 4.117 3.960 -0.000 0.000 0.238 100 G C -2.923 171.803 174.900 -0.289 0.000 3.102 100 G CA -0.631 44.396 45.100 -0.121 0.000 0.616 100 G HN -0.128 nan 8.290 nan 0.000 0.237 101 P HA 0.225 nan 4.420 nan 0.000 0.272 101 P C -0.710 176.267 177.300 -0.538 0.000 1.230 101 P CA -0.102 62.727 63.100 -0.450 0.000 0.788 101 P CB 1.128 32.553 31.700 -0.458 0.000 0.949 102 Y N -0.224 119.903 120.300 -0.289 0.000 2.309 102 Y HA 0.219 4.768 4.550 -0.000 0.000 0.327 102 Y C 0.845 176.593 175.900 -0.253 0.000 1.172 102 Y CA -0.047 57.960 58.100 -0.155 0.000 1.280 102 Y CB 0.207 38.611 38.460 -0.093 0.000 1.234 102 Y HN 0.178 nan 8.280 nan 0.000 0.512 103 F N 3.519 123.550 119.950 0.135 0.000 2.541 103 F HA 0.364 4.890 4.527 -0.000 0.000 0.351 103 F C 0.215 176.074 175.800 0.098 0.000 1.209 103 F CA -0.458 57.596 58.000 0.090 0.000 1.277 103 F CB -0.230 38.802 39.000 0.053 0.000 1.632 103 F HN 0.232 nan 8.300 nan 0.000 0.619 104 V N -1.088 118.921 119.914 0.158 0.000 3.119 104 V HA 1.032 5.152 4.120 -0.000 0.000 0.311 104 V C -0.136 176.024 176.094 0.110 0.000 1.259 104 V CA -1.062 61.322 62.300 0.140 0.000 1.067 104 V CB 1.712 33.603 31.823 0.113 0.000 1.123 104 V HN 0.314 nan 8.190 nan 0.000 0.463 105 G N 1.414 110.282 108.800 0.112 0.000 3.703 105 G HA2 0.604 4.564 3.960 -0.000 0.000 0.311 105 G HA3 0.604 4.564 3.960 -0.000 0.000 0.311 105 G C -2.741 172.239 174.900 0.132 0.000 1.430 105 G CA -0.970 44.202 45.100 0.121 0.000 0.785 105 G HN 0.701 nan 8.290 nan 0.000 0.491 106 P HA 0.421 nan 4.420 nan 0.000 0.273 106 P C -0.438 177.022 177.300 0.267 0.000 1.250 106 P CA -0.401 62.778 63.100 0.132 0.000 0.793 106 P CB 2.166 33.812 31.700 -0.090 0.000 1.011 107 V N 0.697 120.746 119.914 0.225 0.000 2.674 107 V HA 0.069 4.188 4.120 -0.000 0.000 0.279 107 V C 0.141 176.319 176.094 0.141 0.000 1.051 107 V CA -0.581 61.830 62.300 0.184 0.000 0.912 107 V CB 1.801 33.678 31.823 0.090 0.000 1.044 107 V HN 0.244 nan 8.190 nan 0.000 0.464 108 V N 3.043 123.046 119.914 0.148 0.000 2.953 108 V HA 0.910 5.030 4.120 -0.000 0.000 0.304 108 V C 0.515 176.538 176.094 -0.118 0.000 1.073 108 V CA 0.188 62.519 62.300 0.052 0.000 1.064 108 V CB 1.715 33.548 31.823 0.016 0.000 1.047 108 V HN 1.133 nan 8.190 nan 0.000 0.478 109 A N 2.050 124.810 122.820 -0.100 0.000 2.534 109 A HA 0.779 5.098 4.320 -0.000 0.000 0.300 109 A C -0.360 177.198 177.584 -0.044 0.000 1.054 109 A CA 0.214 52.179 52.037 -0.119 0.000 0.858 109 A CB 1.079 20.037 19.000 -0.069 0.000 1.333 109 A HN 1.512 nan 8.150 nan 0.000 0.391 110 G N 0.254 109.045 108.800 -0.016 0.000 2.619 110 G HA2 0.646 4.606 3.960 -0.000 0.000 0.305 110 G HA3 0.646 4.606 3.960 -0.000 0.000 0.305 110 G C -1.657 173.325 174.900 0.137 0.000 1.330 110 G CA -0.513 44.622 45.100 0.058 0.000 0.789 110 G HN 0.852 nan 8.290 nan 0.000 0.487 111 I N 1.113 121.791 120.570 0.181 0.000 2.465 111 I HA 0.286 4.456 4.170 -0.000 0.000 0.291 111 I C -0.660 175.615 176.117 0.264 0.000 1.014 111 I CA -0.957 60.458 61.300 0.193 0.000 1.093 111 I CB 2.168 40.248 38.000 0.133 0.000 1.267 111 I HN 0.367 nan 8.210 nan 0.000 0.431 112 N N 3.871 122.694 118.700 0.206 0.000 2.399 112 N HA -0.002 4.738 4.740 -0.000 0.000 0.259 112 N C 1.088 176.678 175.510 0.133 0.000 1.160 112 N CA 0.107 53.279 53.050 0.202 0.000 0.946 112 N CB 1.066 39.634 38.487 0.135 0.000 1.156 112 N HN 0.696 nan 8.380 nan 0.000 0.489 113 S N 3.093 118.860 115.700 0.112 0.000 2.520 113 S HA -0.097 4.372 4.470 -0.000 0.000 0.249 113 S C 1.412 176.014 174.600 0.003 0.000 0.983 113 S CA 0.739 58.919 58.200 -0.033 0.000 0.958 113 S CB 0.173 63.249 63.200 -0.206 0.000 0.750 113 S HN 0.446 nan 8.310 nan 0.000 0.527 114 K N 1.438 121.862 120.400 0.040 0.000 2.159 114 K HA 0.149 4.469 4.320 -0.000 0.000 0.210 114 K C 2.774 179.390 176.600 0.026 0.000 1.026 114 K CA 1.290 57.595 56.287 0.031 0.000 0.959 114 K CB -0.807 31.719 32.500 0.043 0.000 0.890 114 K HN 0.511 nan 8.250 nan 0.000 0.459 115 S N -0.710 115.009 115.700 0.032 0.000 2.343 115 S HA -0.050 4.420 4.470 -0.000 0.000 0.219 115 S C 1.524 176.137 174.600 0.023 0.000 1.033 115 S CA 1.831 60.043 58.200 0.021 0.000 1.014 115 S CB -0.411 62.798 63.200 0.015 0.000 0.915 115 S HN 0.495 nan 8.310 nan 0.000 0.435 116 G N 0.932 109.753 108.800 0.036 0.000 2.168 116 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.197 116 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.197 116 G C -0.113 174.812 174.900 0.042 0.000 0.997 116 G CA 0.140 45.261 45.100 0.035 0.000 0.658 116 G HN 0.853 nan 8.290 nan 0.000 0.513 117 K N 1.053 121.479 120.400 0.043 0.000 2.174 117 K HA 0.587 4.907 4.320 -0.000 0.000 0.275 117 K C -2.446 174.200 176.600 0.076 0.000 1.015 117 K CA -1.850 54.461 56.287 0.041 0.000 0.933 117 K CB 1.239 33.744 32.500 0.008 0.000 1.025 117 K HN -0.001 nan 8.250 nan 0.000 0.463 118 P HA 0.072 nan 4.420 nan 0.000 0.271 118 P C -1.439 175.984 177.300 0.205 0.000 1.218 118 P CA 0.037 63.213 63.100 0.127 0.000 0.780 118 P CB 0.302 32.061 31.700 0.099 0.000 0.901 119 F N 4.134 124.101 119.950 0.028 0.000 2.581 119 F HA 0.636 5.163 4.527 -0.000 0.000 0.311 119 F C -1.081 174.731 175.800 0.019 0.000 1.113 119 F CA -1.264 56.748 58.000 0.021 0.000 0.935 119 F CB 1.326 40.345 39.000 0.032 0.000 1.232 119 F HN 0.176 nan 8.300 nan 0.000 0.445 120 I N 3.107 123.873 120.570 0.326 0.000 2.692 120 I HA 0.945 5.115 4.170 -0.000 0.000 0.293 120 I C -1.750 174.312 176.117 -0.090 0.000 1.200 120 I CA -0.594 60.676 61.300 -0.050 0.000 1.036 120 I CB 1.939 39.959 38.000 0.035 0.000 1.258 120 I HN 0.640 nan 8.210 nan 0.000 0.421 121 A N 3.351 126.021 122.820 -0.251 0.000 2.594 121 A HA 0.966 5.286 4.320 -0.000 0.000 0.295 121 A C -0.692 176.719 177.584 -0.289 0.000 1.071 121 A CA -0.252 51.627 52.037 -0.263 0.000 0.685 121 A CB 1.592 20.355 19.000 -0.395 0.000 1.285 121 A HN 1.256 nan 8.150 nan 0.000 0.405 122 G N -0.423 108.153 108.800 -0.373 0.000 2.569 122 G HA2 0.825 4.785 3.960 -0.000 0.000 0.300 122 G HA3 0.825 4.785 3.960 -0.000 0.000 0.300 122 G C -1.351 173.280 174.900 -0.447 0.000 1.269 122 G CA -0.600 44.363 45.100 -0.229 0.000 0.959 122 G HN 0.636 nan 8.290 nan 0.000 0.478 123 F N -0.292 119.655 119.950 -0.005 0.000 2.645 123 F HA 0.457 4.984 4.527 -0.000 0.000 0.310 123 F C -0.374 175.436 175.800 0.017 0.000 1.102 123 F CA -1.325 56.673 58.000 -0.003 0.000 0.952 123 F CB 2.027 41.013 39.000 -0.023 0.000 1.326 123 F HN 0.550 nan 8.300 nan 0.000 0.456 124 D N 1.171 121.709 120.400 0.231 0.000 2.384 124 D HA 0.295 4.935 4.640 -0.000 0.000 0.250 124 D C 1.303 177.669 176.300 0.111 0.000 1.029 124 D CA -0.625 53.460 54.000 0.142 0.000 0.990 124 D CB 1.338 42.200 40.800 0.103 0.000 1.175 124 D HN 0.701 nan 8.370 nan 0.000 0.532 125 L N -1.017 120.241 121.223 0.058 0.000 2.103 125 L HA -0.223 4.117 4.340 -0.000 0.000 0.215 125 L C 2.059 178.925 176.870 -0.006 0.000 1.080 125 L CA 1.782 56.619 54.840 -0.005 0.000 0.764 125 L CB -1.135 40.862 42.059 -0.103 0.000 0.890 125 L HN 0.528 nan 8.230 nan 0.000 0.435 126 I N -2.870 117.715 120.570 0.025 0.000 3.684 126 I HA 0.418 4.588 4.170 -0.000 0.000 0.304 126 I C 1.337 177.568 176.117 0.190 0.000 1.278 126 I CA 0.465 61.809 61.300 0.073 0.000 1.272 126 I CB -0.127 37.916 38.000 0.072 0.000 1.029 126 I HN 0.435 nan 8.210 nan 0.000 0.458 127 G N 1.226 110.109 108.800 0.139 0.000 2.163 127 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.213 127 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.213 127 G C 0.339 175.347 174.900 0.180 0.000 0.991 127 G CA -0.078 45.118 45.100 0.161 0.000 0.653 127 G HN 0.565 nan 8.290 nan 0.000 0.518 128 C N 1.966 121.339 119.300 0.123 0.000 2.633 128 C HA 0.538 4.998 4.460 -0.000 0.000 0.415 128 C C 1.513 176.537 174.990 0.057 0.000 1.393 128 C CA -0.638 58.412 59.018 0.054 0.000 1.700 128 C CB -1.333 26.425 27.740 0.030 0.000 2.541 128 C HN 0.384 nan 8.230 nan 0.000 0.603 129 I N 4.658 125.215 120.570 -0.022 0.000 2.886 129 I HA 0.362 4.532 4.170 -0.000 0.000 0.299 129 I C -0.141 175.856 176.117 -0.199 0.000 1.044 129 I CA 0.338 61.522 61.300 -0.194 0.000 1.310 129 I CB 0.977 38.883 38.000 -0.157 0.000 1.441 129 I HN 0.719 nan 8.210 nan 0.000 0.578 130 D N 2.712 122.936 120.400 -0.294 0.000 2.296 130 D HA 0.156 4.796 4.640 -0.000 0.000 0.224 130 D C -0.953 175.253 176.300 -0.157 0.000 1.324 130 D CA -0.376 53.514 54.000 -0.183 0.000 0.940 130 D CB 0.808 41.523 40.800 -0.142 0.000 1.492 130 D HN 0.409 nan 8.370 nan 0.000 0.531 131 E N 1.240 121.389 120.200 -0.084 0.000 2.318 131 E HA 0.772 5.122 4.350 -0.000 0.000 0.265 131 E C -0.630 175.936 176.600 -0.057 0.000 1.069 131 E CA -1.046 55.349 56.400 -0.008 0.000 0.893 131 E CB 1.809 31.521 29.700 0.021 0.000 1.076 131 E HN 0.493 nan 8.360 nan 0.000 0.414 132 A N 1.334 124.127 122.820 -0.045 0.000 2.577 132 A HA 0.248 4.568 4.320 -0.000 0.000 0.297 132 A C -0.217 177.313 177.584 -0.091 0.000 1.060 132 A CA -0.809 51.154 52.037 -0.122 0.000 0.697 132 A CB 1.081 19.952 19.000 -0.215 0.000 1.281 132 A HN 0.599 nan 8.150 nan 0.000 0.402 133 K N 0.245 120.578 120.400 -0.113 0.000 2.418 133 K HA 0.070 4.390 4.320 -0.000 0.000 0.195 133 K C 0.388 176.942 176.600 -0.076 0.000 1.035 133 K CA 1.948 58.204 56.287 -0.053 0.000 1.003 133 K CB 0.011 32.495 32.500 -0.027 0.000 0.793 133 K HN 0.621 nan 8.250 nan 0.000 0.494 134 D N -0.155 120.069 120.400 -0.293 0.000 2.943 134 D HA 0.125 4.764 4.640 -0.000 0.000 0.282 134 D C 0.245 176.304 176.300 -0.401 0.000 1.148 134 D CA 0.078 53.709 54.000 -0.614 0.000 1.006 134 D CB -0.092 40.060 40.800 -1.079 0.000 1.168 134 D HN 0.275 nan 8.370 nan 0.000 0.450 135 F N -1.386 118.377 119.950 -0.313 0.000 2.693 135 F HA 0.646 5.172 4.527 -0.000 0.000 0.309 135 F C -1.803 173.968 175.800 -0.048 0.000 1.129 135 F CA -1.610 56.298 58.000 -0.153 0.000 0.948 135 F CB 1.317 40.221 39.000 -0.160 0.000 1.315 135 F HN -0.230 nan 8.300 nan 0.000 0.447 136 I N 3.116 123.818 120.570 0.219 0.000 2.582 136 I HA 0.711 4.881 4.170 -0.000 0.000 0.292 136 I C -0.810 175.362 176.117 0.092 0.000 1.066 136 I CA -0.901 60.477 61.300 0.130 0.000 1.053 136 I CB 1.868 39.891 38.000 0.039 0.000 1.241 136 I HN 0.834 nan 8.210 nan 0.000 0.421 137 V N 2.413 122.315 119.914 -0.021 0.000 3.007 137 V HA 0.987 5.107 4.120 -0.000 0.000 0.311 137 V C -0.669 175.324 176.094 -0.168 0.000 1.120 137 V CA -0.527 61.666 62.300 -0.179 0.000 0.980 137 V CB 2.079 33.622 31.823 -0.468 0.000 1.033 137 V HN 0.957 nan 8.190 nan 0.000 0.429 138 S N 1.675 117.303 115.700 -0.120 0.000 2.556 138 S HA 0.952 5.421 4.470 -0.000 0.000 0.280 138 S C -0.306 174.274 174.600 -0.033 0.000 1.141 138 S CA 0.668 58.837 58.200 -0.052 0.000 0.883 138 S CB 1.065 64.278 63.200 0.021 0.000 1.103 138 S HN 3.099 nan 8.310 nan 0.000 0.453 139 G N 1.618 110.412 108.800 -0.009 0.000 2.315 139 G HA2 0.242 4.202 3.960 -0.000 0.000 0.296 139 G HA3 0.242 4.202 3.960 -0.000 0.000 0.296 139 G C 0.513 175.413 174.900 0.001 0.000 1.289 139 G CA 0.726 45.829 45.100 0.005 0.000 0.996 139 G HN 1.890 nan 8.290 nan 0.000 0.487 140 T N -1.849 112.706 114.554 0.001 0.000 2.812 140 T HA 0.299 4.649 4.350 -0.000 0.000 0.264 140 T C 2.057 176.751 174.700 -0.009 0.000 1.042 140 T CA 2.240 64.340 62.100 -0.001 0.000 1.140 140 T CB -0.160 68.704 68.868 -0.008 0.000 0.870 140 T HN 1.985 nan 8.240 nan 0.000 0.445 141 A N 1.086 123.892 122.820 -0.023 0.000 2.579 141 A HA 0.574 4.894 4.320 -0.000 0.000 0.273 141 A C 2.132 179.681 177.584 -0.059 0.000 1.363 141 A CA 0.509 52.528 52.037 -0.030 0.000 0.953 141 A CB -0.873 18.107 19.000 -0.032 0.000 1.034 141 A HN 0.456 nan 8.150 nan 0.000 0.536 142 S N 0.587 116.249 115.700 -0.062 0.000 2.365 142 S HA -0.217 4.253 4.470 -0.000 0.000 0.225 142 S C 1.546 176.061 174.600 -0.142 0.000 1.039 142 S CA 2.205 60.323 58.200 -0.138 0.000 1.033 142 S CB -0.274 62.889 63.200 -0.062 0.000 0.887 142 S HN 0.665 nan 8.310 nan 0.000 0.447 143 D N 0.709 121.119 120.400 0.017 0.000 2.097 143 D HA -0.052 4.587 4.640 -0.000 0.000 0.197 143 D C 2.214 178.555 176.300 0.069 0.000 0.984 143 D CA 1.072 55.144 54.000 0.120 0.000 0.826 143 D CB -0.737 40.133 40.800 0.116 0.000 0.973 143 D HN 0.460 nan 8.370 nan 0.000 0.460 144 Q N 0.214 120.021 119.800 0.012 0.000 2.248 144 Q HA -0.068 4.272 4.340 -0.000 0.000 0.208 144 Q C 2.260 178.241 176.000 -0.032 0.000 0.984 144 Q CA 0.659 56.461 55.803 -0.002 0.000 0.875 144 Q CB -0.269 28.459 28.738 -0.016 0.000 0.910 144 Q HN 0.323 nan 8.270 nan 0.000 0.433 145 L N -1.608 119.561 121.223 -0.091 0.000 2.068 145 L HA -0.066 4.274 4.340 -0.000 0.000 0.204 145 L C 1.650 178.447 176.870 -0.122 0.000 1.076 145 L CA 0.601 55.346 54.840 -0.158 0.000 0.753 145 L CB -0.249 41.657 42.059 -0.255 0.000 0.910 145 L HN 0.172 nan 8.230 nan 0.000 0.439 146 F N 0.382 120.321 119.950 -0.019 0.000 2.202 146 F HA -0.132 4.395 4.527 -0.000 0.000 0.301 146 F C 2.379 178.156 175.800 -0.038 0.000 1.082 146 F CA 1.192 59.199 58.000 0.011 0.000 1.313 146 F CB -1.331 37.716 39.000 0.079 0.000 1.024 146 F HN 0.030 nan 8.300 nan 0.000 0.495 147 G N -0.915 107.973 108.800 0.145 0.000 2.403 147 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.216 147 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.216 147 G C 1.672 176.574 174.900 0.003 0.000 1.154 147 G CA 0.529 45.671 45.100 0.069 0.000 0.784 147 G HN 0.093 nan 8.290 nan 0.000 0.538 148 M N 0.291 119.865 119.600 -0.044 0.000 2.193 148 M HA 0.051 4.531 4.480 -0.000 0.000 0.265 148 M C 2.666 178.873 176.300 -0.155 0.000 1.071 148 M CA 0.578 55.828 55.300 -0.084 0.000 1.140 148 M CB -1.197 31.347 32.600 -0.093 0.000 1.369 148 M HN 0.246 nan 8.290 nan 0.000 0.423 149 C N 0.219 119.335 119.300 -0.308 0.000 2.435 149 C HA -0.087 4.373 4.460 -0.000 0.000 0.279 149 C C 2.214 176.907 174.990 -0.495 0.000 1.321 149 C CA 0.580 59.194 59.018 -0.672 0.000 1.752 149 C CB -0.960 25.822 27.740 -1.597 0.000 1.959 149 C HN 0.484 nan 8.230 nan 0.000 0.500 150 E N 0.580 120.668 120.200 -0.186 0.000 2.365 150 E HA 0.038 4.387 4.350 -0.000 0.000 0.188 150 E C 1.403 178.041 176.600 0.063 0.000 1.102 150 E CA 0.242 56.684 56.400 0.070 0.000 0.927 150 E CB -0.055 29.733 29.700 0.147 0.000 1.073 150 E HN 0.569 nan 8.360 nan 0.000 0.467 151 S N -1.703 114.008 115.700 0.018 0.000 3.624 151 S HA 0.172 4.642 4.470 -0.000 0.000 0.244 151 S C 1.330 175.946 174.600 0.027 0.000 1.115 151 S CA -0.276 57.941 58.200 0.027 0.000 0.820 151 S CB 0.004 63.207 63.200 0.005 0.000 0.964 151 S HN 0.209 nan 8.310 nan 0.000 0.508 152 L N 0.964 122.185 121.223 -0.002 0.000 2.395 152 L HA 0.183 4.523 4.340 -0.000 0.000 0.218 152 L C 0.781 177.660 176.870 0.015 0.000 1.130 152 L CA 0.525 55.359 54.840 -0.009 0.000 0.826 152 L CB -0.454 41.583 42.059 -0.037 0.000 0.941 152 L HN 0.301 nan 8.230 nan 0.000 0.451 153 Y N 2.135 122.405 120.300 -0.051 0.000 2.480 153 Y HA 0.164 4.714 4.550 -0.000 0.000 0.338 153 Y C 0.230 176.161 175.900 0.051 0.000 1.220 153 Y CA -0.132 57.977 58.100 0.014 0.000 1.430 153 Y CB 0.537 39.060 38.460 0.106 0.000 1.311 153 Y HN 0.013 nan 8.280 nan 0.000 0.575 154 E N 6.705 126.336 120.200 -0.948 0.000 2.311 154 E HA 0.339 4.689 4.350 -0.000 0.000 0.281 154 E C -2.873 173.256 176.600 -0.784 0.000 0.905 154 E CA -2.435 53.629 56.400 -0.559 0.000 0.778 154 E CB 1.717 31.251 29.700 -0.277 0.000 1.240 154 E HN 0.388 nan 8.360 nan 0.000 0.410 155 P HA 0.078 nan 4.420 nan 0.000 0.267 155 P C -1.002 176.231 177.300 -0.112 0.000 1.200 155 P CA 0.248 63.286 63.100 -0.103 0.000 0.772 155 P CB 0.273 32.012 31.700 0.065 0.000 0.855 156 N N -0.526 118.152 118.700 -0.036 0.000 2.705 156 N HA -0.192 4.548 4.740 -0.000 0.000 0.255 156 N C -0.594 174.886 175.510 -0.050 0.000 1.008 156 N CA 0.306 53.342 53.050 -0.022 0.000 0.742 156 N CB -1.567 36.917 38.487 -0.005 0.000 0.906 156 N HN 0.348 nan 8.380 nan 0.000 0.541 157 L N -0.166 121.009 121.223 -0.080 0.000 2.464 157 L HA 0.175 4.515 4.340 -0.000 0.000 0.264 157 L C 1.198 178.056 176.870 -0.021 0.000 1.199 157 L CA -0.161 54.640 54.840 -0.066 0.000 0.818 157 L CB 0.399 42.406 42.059 -0.086 0.000 1.102 157 L HN 0.210 nan 8.230 nan 0.000 0.473 158 E N 2.620 122.813 120.200 -0.011 0.000 2.331 158 E HA 0.111 4.461 4.350 -0.000 0.000 0.272 158 E C -1.540 175.069 176.600 0.016 0.000 1.036 158 E CA -1.778 54.623 56.400 0.002 0.000 0.864 158 E CB 1.037 30.737 29.700 0.000 0.000 1.035 158 E HN 0.329 nan 8.360 nan 0.000 0.408 159 P HA -0.219 nan 4.420 nan 0.000 0.218 159 P C 0.382 177.715 177.300 0.054 0.000 1.150 159 P CA 1.529 64.649 63.100 0.032 0.000 0.841 159 P CB 0.445 32.152 31.700 0.013 0.000 0.784 160 E N -0.463 119.758 120.200 0.034 0.000 2.208 160 E HA -0.101 4.249 4.350 -0.000 0.000 0.193 160 E C 1.786 178.447 176.600 0.101 0.000 0.988 160 E CA 0.922 57.349 56.400 0.046 0.000 0.828 160 E CB -0.585 29.121 29.700 0.009 0.000 0.763 160 E HN 0.337 nan 8.360 nan 0.000 0.478 161 D N -0.159 120.280 120.400 0.065 0.000 2.240 161 D HA -0.026 4.614 4.640 -0.000 0.000 0.206 161 D C 1.817 178.147 176.300 0.049 0.000 0.963 161 D CA 0.208 54.238 54.000 0.051 0.000 0.863 161 D CB 0.077 40.883 40.800 0.009 0.000 0.973 161 D HN 0.076 nan 8.370 nan 0.000 0.501 162 L N 0.820 122.075 121.223 0.054 0.000 2.012 162 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 162 L C 2.134 179.046 176.870 0.070 0.000 1.073 162 L CA 1.387 56.255 54.840 0.046 0.000 0.748 162 L CB -0.955 41.140 42.059 0.059 0.000 0.891 162 L HN -0.048 nan 8.230 nan 0.000 0.431 163 F N 0.290 120.233 119.950 -0.013 0.000 2.154 163 F HA -0.240 4.287 4.527 -0.000 0.000 0.301 163 F C 2.277 178.070 175.800 -0.012 0.000 1.087 163 F CA 1.943 59.935 58.000 -0.013 0.000 1.274 163 F CB -0.142 38.847 39.000 -0.018 0.000 1.009 163 F HN 0.198 nan 8.300 nan 0.000 0.485 164 E N -0.258 119.931 120.200 -0.019 0.000 2.076 164 E HA -0.101 4.248 4.350 -0.000 0.000 0.190 164 E C 2.310 178.816 176.600 -0.157 0.000 0.979 164 E CA 1.596 57.920 56.400 -0.125 0.000 0.807 164 E CB -0.753 28.969 29.700 0.037 0.000 0.761 164 E HN 0.391 nan 8.360 nan 0.000 0.454 165 T N 2.100 116.597 114.554 -0.094 0.000 2.701 165 T HA -0.062 4.288 4.350 -0.000 0.000 0.263 165 T C 2.077 176.716 174.700 -0.102 0.000 1.040 165 T CA 0.771 62.822 62.100 -0.082 0.000 1.147 165 T CB -0.253 68.582 68.868 -0.055 0.000 0.865 165 T HN 0.116 nan 8.240 nan 0.000 0.426 166 I N 0.735 121.243 120.570 -0.103 0.000 2.179 166 I HA -0.219 3.951 4.170 -0.000 0.000 0.242 166 I C 2.438 178.455 176.117 -0.167 0.000 1.088 166 I CA 1.136 62.376 61.300 -0.101 0.000 1.357 166 I CB -0.104 37.858 38.000 -0.063 0.000 1.051 166 I HN 0.159 nan 8.210 nan 0.000 0.409 167 S N 0.468 115.989 115.700 -0.297 0.000 2.359 167 S HA -0.241 4.229 4.470 -0.000 0.000 0.224 167 S C 1.848 176.329 174.600 -0.198 0.000 1.035 167 S CA 1.283 59.287 58.200 -0.325 0.000 1.018 167 S CB -0.316 62.523 63.200 -0.600 0.000 0.876 167 S HN 0.498 nan 8.310 nan 0.000 0.448 168 Q N 0.781 120.476 119.800 -0.176 0.000 2.181 168 Q HA -0.035 4.305 4.340 -0.000 0.000 0.205 168 Q C 2.422 178.369 176.000 -0.089 0.000 0.980 168 Q CA 1.402 57.139 55.803 -0.111 0.000 0.862 168 Q CB -0.658 28.025 28.738 -0.091 0.000 0.905 168 Q HN 0.590 nan 8.270 nan 0.000 0.429 169 A N 0.944 123.706 122.820 -0.098 0.000 1.855 169 A HA -0.127 4.192 4.320 -0.000 0.000 0.215 169 A C 2.177 179.711 177.584 -0.083 0.000 1.191 169 A CA 1.115 53.096 52.037 -0.093 0.000 0.613 169 A CB -0.865 18.067 19.000 -0.114 0.000 0.829 169 A HN 0.343 nan 8.150 nan 0.000 0.442 170 L N -0.677 120.494 121.223 -0.086 0.000 1.956 170 L HA -0.205 4.135 4.340 -0.000 0.000 0.216 170 L C 2.349 179.189 176.870 -0.050 0.000 1.073 170 L CA 1.601 56.400 54.840 -0.067 0.000 0.762 170 L CB -0.354 41.665 42.059 -0.067 0.000 0.889 170 L HN 0.290 nan 8.230 nan 0.000 0.433 171 L N 0.477 121.668 121.223 -0.054 0.000 2.054 171 L HA -0.357 3.983 4.340 -0.000 0.000 0.220 171 L C 2.407 179.264 176.870 -0.022 0.000 1.081 171 L CA 2.065 56.885 54.840 -0.033 0.000 0.780 171 L CB -1.824 40.209 42.059 -0.043 0.000 0.893 171 L HN 0.534 nan 8.230 nan 0.000 0.438 172 N N -1.162 117.519 118.700 -0.032 0.000 2.354 172 N HA -0.019 4.721 4.740 -0.000 0.000 0.179 172 N C 1.730 177.228 175.510 -0.020 0.000 1.021 172 N CA 1.104 54.140 53.050 -0.023 0.000 0.887 172 N CB 0.217 38.688 38.487 -0.027 0.000 0.974 172 N HN 0.358 nan 8.380 nan 0.000 0.437 173 A N 1.291 124.093 122.820 -0.030 0.000 1.872 173 A HA 0.145 4.465 4.320 -0.000 0.000 0.214 173 A C 2.309 179.882 177.584 -0.018 0.000 1.187 173 A CA 1.373 53.393 52.037 -0.028 0.000 0.614 173 A CB -0.647 18.325 19.000 -0.047 0.000 0.826 173 A HN 0.243 nan 8.150 nan 0.000 0.442 174 A N -0.110 122.701 122.820 -0.015 0.000 2.131 174 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 174 A C 1.474 179.063 177.584 0.008 0.000 1.158 174 A CA 1.972 54.008 52.037 -0.002 0.000 0.665 174 A CB -0.522 18.484 19.000 0.010 0.000 0.795 174 A HN 0.464 nan 8.150 nan 0.000 0.460 175 D N -1.236 119.168 120.400 0.007 0.000 2.305 175 D HA 0.028 4.668 4.640 -0.000 0.000 0.206 175 D C 1.738 178.042 176.300 0.008 0.000 0.974 175 D CA 0.504 54.512 54.000 0.013 0.000 0.871 175 D CB 0.034 40.842 40.800 0.013 0.000 0.947 175 D HN 0.153 nan 8.370 nan 0.000 0.516 176 R N 0.532 121.033 120.500 0.001 0.000 2.393 176 R HA 0.171 4.511 4.340 -0.000 0.000 0.244 176 R C -0.466 175.832 176.300 -0.003 0.000 0.920 176 R CA -0.054 56.047 56.100 0.001 0.000 1.076 176 R CB 0.221 30.522 30.300 0.000 0.000 1.119 176 R HN 0.120 nan 8.270 nan 0.000 0.524 177 D N -0.755 119.641 120.400 -0.007 0.000 2.308 177 D HA 0.335 4.975 4.640 -0.000 0.000 0.242 177 D C 0.590 176.878 176.300 -0.020 0.000 1.059 177 D CA -0.289 53.703 54.000 -0.014 0.000 0.830 177 D CB 1.737 42.526 40.800 -0.018 0.000 1.161 177 D HN -0.004 nan 8.370 nan 0.000 0.494 178 A N 3.700 126.505 122.820 -0.026 0.000 2.067 178 A HA 0.079 4.399 4.320 -0.000 0.000 0.217 178 A C 1.416 178.958 177.584 -0.070 0.000 1.156 178 A CA 0.593 52.608 52.037 -0.037 0.000 0.683 178 A CB -0.216 18.765 19.000 -0.031 0.000 0.808 178 A HN 0.668 nan 8.150 nan 0.000 0.455 179 L N -0.387 120.792 121.223 -0.072 0.000 2.872 179 L HA 0.285 4.625 4.340 -0.000 0.000 0.245 179 L C -0.227 176.580 176.870 -0.104 0.000 1.211 179 L CA -0.058 54.719 54.840 -0.105 0.000 1.013 179 L CB 0.165 42.173 42.059 -0.084 0.000 1.326 179 L HN 0.087 nan 8.230 nan 0.000 0.525 180 S N -0.246 115.407 115.700 -0.079 0.000 2.547 180 S HA 0.867 5.337 4.470 -0.000 0.000 0.281 180 S C 0.133 174.720 174.600 -0.022 0.000 1.118 180 S CA -0.054 58.118 58.200 -0.047 0.000 0.947 180 S CB 2.554 65.742 63.200 -0.019 0.000 1.053 180 S HN 0.475 nan 8.310 nan 0.000 0.482 181 G N 1.222 110.034 108.800 0.021 0.000 2.534 181 G HA2 0.266 4.226 3.960 -0.000 0.000 0.142 181 G HA3 0.266 4.226 3.960 -0.000 0.000 0.142 181 G C -1.523 173.543 174.900 0.276 0.000 1.178 181 G CA -0.033 45.137 45.100 0.116 0.000 1.037 181 G HN 0.655 nan 8.290 nan 0.000 0.474 182 W N 0.590 121.913 121.300 0.037 0.000 3.904 182 W HA 0.150 4.810 4.660 -0.000 0.000 0.312 182 W C 1.192 177.747 176.519 0.060 0.000 1.159 182 W CA 2.233 59.605 57.345 0.046 0.000 0.704 182 W CB -1.581 27.910 29.460 0.051 0.000 2.209 182 W HN 2.433 nan 8.180 nan 0.000 1.468 183 G N -1.588 107.353 108.800 0.235 0.000 2.357 183 G HA2 0.580 4.540 3.960 -0.000 0.000 0.643 183 G HA3 0.580 4.540 3.960 -0.000 0.000 0.643 183 G C -0.869 174.120 174.900 0.147 0.000 1.358 183 G CA -0.201 45.002 45.100 0.172 0.000 0.986 183 G HN 1.315 nan 8.290 nan 0.000 0.620 184 A N -1.575 121.319 122.820 0.123 0.000 2.588 184 A HA 1.081 5.401 4.320 -0.000 0.000 0.290 184 A C -1.023 176.565 177.584 0.006 0.000 1.136 184 A CA 0.020 52.095 52.037 0.063 0.000 0.681 184 A CB 1.730 20.750 19.000 0.034 0.000 1.282 184 A HN 2.416 nan 8.150 nan 0.000 0.421 185 V N -0.007 119.865 119.914 -0.069 0.000 2.969 185 V HA 0.695 4.815 4.120 -0.000 0.000 0.304 185 V C -1.744 174.315 176.094 -0.058 0.000 1.192 185 V CA -0.344 61.822 62.300 -0.224 0.000 0.962 185 V CB 1.929 33.492 31.823 -0.432 0.000 1.045 185 V HN 1.213 nan 8.190 nan 0.000 0.428 186 V N 6.500 126.393 119.914 -0.035 0.000 2.789 186 V HA 0.649 4.769 4.120 -0.000 0.000 0.311 186 V C -1.434 174.731 176.094 0.117 0.000 1.073 186 V CA -0.666 61.692 62.300 0.097 0.000 0.921 186 V CB 2.192 34.069 31.823 0.090 0.000 1.009 186 V HN 0.847 nan 8.190 nan 0.000 0.426 187 Y N 3.562 123.835 120.300 -0.045 0.000 2.429 187 Y HA 0.664 5.214 4.550 -0.000 0.000 0.342 187 Y C -0.159 175.687 175.900 -0.089 0.000 1.004 187 Y CA -1.301 56.747 58.100 -0.086 0.000 1.075 187 Y CB 1.948 40.298 38.460 -0.182 0.000 1.214 187 Y HN 0.303 nan 8.280 nan 0.000 0.455 188 I N 5.149 125.748 120.570 0.049 0.000 2.420 188 I HA 0.322 4.491 4.170 -0.000 0.000 0.282 188 I C -0.597 175.488 176.117 -0.054 0.000 1.019 188 I CA -0.862 60.443 61.300 0.009 0.000 1.130 188 I CB 0.856 38.872 38.000 0.027 0.000 1.262 188 I HN 0.522 nan 8.210 nan 0.000 0.454 189 I N 6.592 127.095 120.570 -0.112 0.000 2.315 189 I HA 0.298 4.468 4.170 -0.000 0.000 0.291 189 I C 0.512 176.595 176.117 -0.058 0.000 1.006 189 I CA -0.382 60.831 61.300 -0.145 0.000 1.265 189 I CB 0.881 38.693 38.000 -0.312 0.000 1.387 189 I HN 0.445 nan 8.210 nan 0.000 0.475 190 K N 5.082 125.465 120.400 -0.029 0.000 2.354 190 K HA 0.448 4.768 4.320 -0.000 0.000 0.238 190 K C 0.751 177.358 176.600 0.010 0.000 1.068 190 K CA -1.009 55.275 56.287 -0.005 0.000 0.925 190 K CB 1.072 33.568 32.500 -0.007 0.000 1.286 190 K HN 0.275 nan 8.250 nan 0.000 0.500 191 K N 1.104 121.512 120.400 0.012 0.000 2.009 191 K HA -0.145 4.175 4.320 -0.000 0.000 0.210 191 K C 0.770 177.373 176.600 0.005 0.000 1.049 191 K CA 1.777 58.071 56.287 0.012 0.000 0.929 191 K CB -0.643 31.859 32.500 0.004 0.000 0.714 191 K HN 0.781 nan 8.250 nan 0.000 0.440 192 D N 0.700 121.100 120.400 0.001 0.000 2.624 192 D HA 0.039 4.679 4.640 -0.000 0.000 0.257 192 D C -0.645 175.657 176.300 0.003 0.000 1.167 192 D CA -0.612 53.388 54.000 0.001 0.000 1.086 192 D CB 0.515 41.312 40.800 -0.005 0.000 1.210 192 D HN 0.223 nan 8.370 nan 0.000 0.631 193 E N -1.057 119.144 120.200 0.002 0.000 1.072 193 E HA -0.130 4.220 4.350 -0.000 0.000 0.370 193 E C -1.339 175.259 176.600 -0.003 0.000 0.616 193 E CA 0.055 56.454 56.400 -0.002 0.000 1.392 193 E CB -0.581 29.112 29.700 -0.012 0.000 0.261 193 E HN 0.245 nan 8.360 nan 0.000 0.369 194 V N 4.443 124.361 119.914 0.005 0.000 2.444 194 V HA 0.365 4.485 4.120 -0.000 0.000 0.294 194 V C 0.006 176.088 176.094 -0.020 0.000 1.022 194 V CA -0.909 61.394 62.300 0.006 0.000 0.850 194 V CB 1.824 33.692 31.823 0.076 0.000 0.992 194 V HN 0.582 nan 8.190 nan 0.000 0.426 195 V N 5.077 124.958 119.914 -0.056 0.000 2.398 195 V HA 0.486 4.606 4.120 -0.000 0.000 0.286 195 V C 0.023 176.012 176.094 -0.175 0.000 1.026 195 V CA -0.716 61.524 62.300 -0.100 0.000 0.868 195 V CB 1.750 33.508 31.823 -0.107 0.000 0.982 195 V HN 0.843 nan 8.190 nan 0.000 0.443 196 K N 4.841 125.094 120.400 -0.245 0.000 2.207 196 K HA 0.773 5.093 4.320 -0.000 0.000 0.255 196 K C -0.766 175.696 176.600 -0.230 0.000 0.941 196 K CA -0.766 55.254 56.287 -0.445 0.000 0.825 196 K CB 1.428 33.554 32.500 -0.624 0.000 1.119 196 K HN 0.675 nan 8.250 nan 0.000 0.430 197 R N 2.420 122.790 120.500 -0.217 0.000 2.651 197 R HA 0.312 4.652 4.340 -0.000 0.000 0.278 197 R C -1.564 174.705 176.300 -0.052 0.000 1.010 197 R CA -0.791 55.298 56.100 -0.019 0.000 0.896 197 R CB 1.361 31.700 30.300 0.066 0.000 1.211 197 R HN 0.439 nan 8.270 nan 0.000 0.456 198 Y N 2.104 122.418 120.300 0.022 0.000 2.387 198 Y HA 0.491 5.041 4.550 -0.000 0.000 0.336 198 Y C 0.178 176.115 175.900 0.062 0.000 1.067 198 Y CA -0.760 57.362 58.100 0.037 0.000 1.114 198 Y CB 1.220 39.690 38.460 0.017 0.000 1.208 198 Y HN 0.215 nan 8.280 nan 0.000 0.458 199 L N 2.398 123.730 121.223 0.182 0.000 2.332 199 L HA 0.570 4.910 4.340 -0.000 0.000 0.269 199 L C -0.199 176.737 176.870 0.111 0.000 1.016 199 L CA -1.319 53.600 54.840 0.132 0.000 0.809 199 L CB 1.442 43.545 42.059 0.074 0.000 1.280 199 L HN 0.456 nan 8.230 nan 0.000 0.447 200 K N 3.115 123.564 120.400 0.082 0.000 2.234 200 K HA 0.636 4.956 4.320 -0.000 0.000 0.277 200 K C -0.992 175.637 176.600 0.048 0.000 1.038 200 K CA -0.383 55.939 56.287 0.059 0.000 0.888 200 K CB 0.969 33.496 32.500 0.045 0.000 1.091 200 K HN 0.730 nan 8.250 nan 0.000 0.467 201 M N 1.301 120.931 119.600 0.050 0.000 2.683 201 M HA 0.475 4.955 4.480 -0.000 0.000 0.274 201 M C -1.046 175.285 176.300 0.052 0.000 1.272 201 M CA -1.181 54.149 55.300 0.050 0.000 0.833 201 M CB 1.545 34.180 32.600 0.059 0.000 1.708 201 M HN 0.318 nan 8.290 nan 0.000 0.463 202 R N 1.070 121.603 120.500 0.055 0.000 2.619 202 R HA 0.039 4.378 4.340 -0.000 0.000 0.268 202 R C -0.221 176.133 176.300 0.091 0.000 0.990 202 R CA -0.014 56.122 56.100 0.060 0.000 1.092 202 R CB 0.040 30.378 30.300 0.064 0.000 0.935 202 R HN 0.554 nan 8.270 nan 0.000 0.415 203 Q N 2.146 121.987 119.800 0.067 0.000 2.268 203 Q HA 0.063 4.402 4.340 -0.000 0.000 0.289 203 Q C -0.745 175.367 176.000 0.187 0.000 0.893 203 Q CA 0.044 55.883 55.803 0.061 0.000 1.057 203 Q CB 0.349 29.017 28.738 -0.117 0.000 1.173 203 Q HN 0.629 nan 8.270 nan 0.000 0.449 204 D N 0.000 120.535 120.400 0.225 0.000 6.856 204 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 204 D CA 0.000 54.138 54.000 0.229 0.000 0.868 204 D CB 0.000 40.874 40.800 0.123 0.000 0.688 204 D HN 0.000 nan 8.370 nan 0.000 0.683