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 1gyk_1_A DATA FIRST_RESID 1 DATA SEQUENCE HTDLSGKVFV FPRESVTDHV NLITPLEKPL QNFTLcFRAY SDLSRAYSLF DATA SEQUENCE SYNTQGRDNE LLVYKERVGE YSLYIGRHKV TSKVIEKFPA PVHIcVSWES DATA SEQUENCE SSGIAEFWIN GTPLVKKGLR QGYFVEAQPK IVLGQEQDSY GGKFDRSQSF DATA SEQUENCE VGEIGDLYMW DSVLPPENIL SAYQGTPLPA NILDWQALNY EIRGYVIIKP DATA SEQUENCE LVWV 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.322 175.328 -0.009 0.000 0.993 1 H CA 0.000 56.041 56.048 -0.011 0.000 1.023 1 H CB 0.000 29.763 29.762 0.001 0.000 1.292 2 T N 0.920 115.530 114.554 0.093 0.000 2.893 2 T HA 0.122 4.472 4.350 -0.000 0.000 0.291 2 T C -0.521 174.145 174.700 -0.056 0.000 1.028 2 T CA -0.832 61.291 62.100 0.038 0.000 0.995 2 T CB 2.370 71.308 68.868 0.116 0.000 1.051 2 T HN 0.448 nan 8.240 nan 0.000 0.470 3 D N 1.807 122.159 120.400 -0.079 0.000 2.380 3 D HA 0.253 4.892 4.640 -0.000 0.000 0.230 3 D C -0.178 175.977 176.300 -0.242 0.000 1.154 3 D CA -0.614 53.312 54.000 -0.123 0.000 0.859 3 D CB 0.818 41.591 40.800 -0.046 0.000 1.045 3 D HN 0.181 nan 8.370 nan 0.000 0.495 4 L N 2.737 123.667 121.223 -0.489 0.000 2.791 4 L HA 0.198 4.538 4.340 -0.000 0.000 0.239 4 L C 0.347 176.991 176.870 -0.378 0.000 1.203 4 L CA 0.036 54.438 54.840 -0.730 0.000 1.002 4 L CB -0.396 40.725 42.059 -1.563 0.000 1.295 4 L HN 0.205 nan 8.230 nan 0.000 0.504 5 S N 0.389 116.034 115.700 -0.091 0.000 2.515 5 S HA 0.375 4.845 4.470 -0.000 0.000 0.285 5 S C 1.317 175.955 174.600 0.064 0.000 1.265 5 S CA 0.506 58.779 58.200 0.121 0.000 1.079 5 S CB 0.194 63.455 63.200 0.101 0.000 0.877 5 S HN 0.658 nan 8.310 nan 0.000 0.493 6 G N 2.825 111.687 108.800 0.104 0.000 2.143 6 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.248 6 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.248 6 G C -0.145 174.750 174.900 -0.008 0.000 0.991 6 G CA 0.288 45.397 45.100 0.014 0.000 0.689 6 G HN 0.589 nan 8.290 nan 0.000 0.522 7 K N -1.241 119.192 120.400 0.055 0.000 2.350 7 K HA 0.835 5.155 4.320 -0.000 0.000 0.241 7 K C -0.704 175.968 176.600 0.120 0.000 0.994 7 K CA -0.916 55.370 56.287 -0.002 0.000 0.839 7 K CB 3.021 35.438 32.500 -0.137 0.000 1.244 7 K HN 0.105 nan 8.250 nan 0.000 0.443 8 V N 1.639 121.574 119.914 0.034 0.000 3.007 8 V HA 0.479 4.599 4.120 -0.000 0.000 0.311 8 V C -1.608 174.498 176.094 0.020 0.000 1.120 8 V CA -0.819 61.558 62.300 0.130 0.000 0.980 8 V CB 1.698 33.623 31.823 0.171 0.000 1.033 8 V HN 0.513 nan 8.190 nan 0.000 0.429 9 F N 3.102 123.167 119.950 0.193 0.000 2.410 9 F HA 0.594 5.121 4.527 -0.000 0.000 0.349 9 F C 0.147 175.879 175.800 -0.113 0.000 1.117 9 F CA -0.595 57.345 58.000 -0.100 0.000 1.104 9 F CB 1.770 40.659 39.000 -0.185 0.000 1.122 9 F HN 0.211 nan 8.300 nan 0.000 0.483 10 V N 5.669 125.539 119.914 -0.074 0.000 2.378 10 V HA 0.507 4.627 4.120 -0.000 0.000 0.288 10 V C -1.220 174.643 176.094 -0.384 0.000 1.016 10 V CA -0.630 61.612 62.300 -0.097 0.000 0.840 10 V CB 0.610 32.429 31.823 -0.006 0.000 0.994 10 V HN 0.511 nan 8.190 nan 0.000 0.431 11 F N 8.434 128.345 119.950 -0.066 0.000 2.351 11 F HA 0.500 5.027 4.527 -0.000 0.000 0.362 11 F C -1.568 174.073 175.800 -0.265 0.000 1.131 11 F CA -2.177 55.727 58.000 -0.161 0.000 1.187 11 F CB 1.320 40.268 39.000 -0.088 0.000 1.434 11 F HN 0.443 nan 8.300 nan 0.000 0.553 12 P HA -0.001 nan 4.420 nan 0.000 0.241 12 P C -0.485 176.761 177.300 -0.089 0.000 1.191 12 P CA 0.558 63.516 63.100 -0.237 0.000 0.771 12 P CB 0.292 31.719 31.700 -0.455 0.000 0.929 13 R N -2.006 118.477 120.500 -0.028 0.000 2.752 13 R HA 0.512 4.851 4.340 -0.000 0.000 0.271 13 R C -1.038 175.268 176.300 0.010 0.000 1.026 13 R CA -1.001 55.117 56.100 0.031 0.000 0.901 13 R CB 0.896 31.284 30.300 0.147 0.000 1.243 13 R HN -0.254 nan 8.270 nan 0.000 0.463 14 E N 1.240 121.442 120.200 0.004 0.000 2.283 14 E HA 0.361 4.711 4.350 -0.000 0.000 0.278 14 E C -1.113 175.509 176.600 0.036 0.000 1.027 14 E CA -0.291 56.107 56.400 -0.003 0.000 0.843 14 E CB 1.079 30.771 29.700 -0.013 0.000 1.062 14 E HN 0.672 nan 8.360 nan 0.000 0.401 15 S N 1.752 117.475 115.700 0.038 0.000 2.661 15 S HA 0.226 4.696 4.470 -0.000 0.000 0.268 15 S C -0.536 174.096 174.600 0.054 0.000 1.162 15 S CA -0.720 57.517 58.200 0.062 0.000 0.817 15 S CB 1.500 64.758 63.200 0.098 0.000 1.141 15 S HN 0.331 nan 8.310 nan 0.000 0.477 16 V N 0.978 120.945 119.914 0.088 0.000 3.477 16 V HA 0.227 4.347 4.120 -0.000 0.000 0.297 16 V C 1.445 177.673 176.094 0.222 0.000 1.433 16 V CA 1.417 63.796 62.300 0.132 0.000 1.052 16 V CB -0.248 31.652 31.823 0.128 0.000 0.895 16 V HN 1.157 nan 8.190 nan 0.000 0.438 17 T N -3.239 111.434 114.554 0.197 0.000 3.087 17 T HA 0.161 4.511 4.350 -0.000 0.000 0.237 17 T C 0.426 175.312 174.700 0.311 0.000 0.990 17 T CA 0.088 62.350 62.100 0.271 0.000 1.160 17 T CB -0.217 68.766 68.868 0.191 0.000 0.923 17 T HN 0.362 nan 8.240 nan 0.000 0.442 18 D N 3.938 124.466 120.400 0.213 0.000 2.382 18 D HA 0.248 4.888 4.640 -0.000 0.000 0.259 18 D C 0.148 176.599 176.300 0.252 0.000 1.224 18 D CA 0.415 54.547 54.000 0.220 0.000 0.894 18 D CB 0.166 41.101 40.800 0.225 0.000 1.127 18 D HN 0.734 nan 8.370 nan 0.000 0.487 19 H N -1.536 117.587 119.070 0.087 0.000 3.014 19 H HA 0.504 5.060 4.556 -0.000 0.000 0.337 19 H C -1.262 174.110 175.328 0.073 0.000 1.320 19 H CA -1.106 54.975 56.048 0.056 0.000 1.128 19 H CB 0.741 30.368 29.762 -0.224 0.000 1.862 19 H HN 0.097 nan 8.280 nan 0.000 0.536 20 V N 0.563 120.525 119.914 0.079 0.000 2.448 20 V HA 0.490 4.610 4.120 -0.000 0.000 0.295 20 V C -0.578 175.497 176.094 -0.032 0.000 1.025 20 V CA -0.906 61.321 62.300 -0.121 0.000 0.859 20 V CB 1.306 32.842 31.823 -0.478 0.000 0.988 20 V HN 0.671 nan 8.190 nan 0.000 0.431 21 N N 5.383 124.067 118.700 -0.028 0.000 2.455 21 N HA 0.542 5.281 4.740 -0.000 0.000 0.280 21 N C -1.030 174.477 175.510 -0.006 0.000 1.055 21 N CA -0.401 52.648 53.050 -0.002 0.000 0.961 21 N CB 1.972 40.457 38.487 -0.003 0.000 1.121 21 N HN 0.570 nan 8.380 nan 0.000 0.476 22 L N 3.340 124.550 121.223 -0.021 0.000 2.325 22 L HA 0.520 4.860 4.340 -0.000 0.000 0.281 22 L C -0.051 176.805 176.870 -0.024 0.000 1.004 22 L CA -0.668 54.182 54.840 0.016 0.000 0.823 22 L CB 1.043 43.140 42.059 0.062 0.000 1.236 22 L HN 0.365 nan 8.230 nan 0.000 0.415 23 I N 2.429 122.985 120.570 -0.023 0.000 2.315 23 I HA 0.433 4.603 4.170 -0.000 0.000 0.291 23 I C 0.591 176.703 176.117 -0.009 0.000 1.006 23 I CA 0.152 61.429 61.300 -0.037 0.000 1.265 23 I CB 1.724 39.689 38.000 -0.059 0.000 1.387 23 I HN 0.529 nan 8.210 nan 0.000 0.475 24 T N 6.475 121.036 114.554 0.011 0.000 2.916 24 T HA 0.532 4.882 4.350 -0.000 0.000 0.298 24 T C -2.575 172.156 174.700 0.052 0.000 1.031 24 T CA -1.411 60.721 62.100 0.054 0.000 0.993 24 T CB 1.471 70.392 68.868 0.087 0.000 1.045 24 T HN 0.434 nan 8.240 nan 0.000 0.454 25 P HA 0.312 nan 4.420 nan 0.000 0.225 25 P C -0.794 176.549 177.300 0.071 0.000 1.813 25 P CA -0.458 62.682 63.100 0.065 0.000 1.013 25 P CB -0.256 31.487 31.700 0.072 0.000 1.961 26 L N 2.745 124.008 121.223 0.067 0.000 2.295 26 L HA 0.119 4.459 4.340 -0.000 0.000 0.288 26 L C 1.703 178.614 176.870 0.067 0.000 1.079 26 L CA 0.336 55.225 54.840 0.082 0.000 0.830 26 L CB 0.717 42.834 42.059 0.096 0.000 1.200 26 L HN 0.271 nan 8.230 nan 0.000 0.438 27 E N 2.038 122.278 120.200 0.067 0.000 2.201 27 E HA 0.043 4.393 4.350 -0.000 0.000 0.193 27 E C 0.404 177.034 176.600 0.050 0.000 0.957 27 E CA 0.031 56.461 56.400 0.050 0.000 0.858 27 E CB 0.364 30.090 29.700 0.042 0.000 0.816 27 E HN 0.319 nan 8.360 nan 0.000 0.475 28 K N 2.440 122.880 120.400 0.068 0.000 2.182 28 K HA 0.298 4.618 4.320 -0.000 0.000 0.262 28 K C -2.424 174.242 176.600 0.110 0.000 0.957 28 K CA -2.850 53.477 56.287 0.067 0.000 0.842 28 K CB 1.304 33.845 32.500 0.069 0.000 1.099 28 K HN -0.046 nan 8.250 nan 0.000 0.438 29 P HA 0.039 nan 4.420 nan 0.000 0.271 29 P C -0.694 176.778 177.300 0.288 0.000 1.218 29 P CA -0.147 63.059 63.100 0.177 0.000 0.780 29 P CB 0.643 32.412 31.700 0.115 0.000 0.901 30 L N 2.495 123.914 121.223 0.327 0.000 2.361 30 L HA 0.101 4.441 4.340 -0.000 0.000 0.278 30 L C 1.988 179.118 176.870 0.433 0.000 1.113 30 L CA 0.244 55.308 54.840 0.374 0.000 0.849 30 L CB 0.321 42.598 42.059 0.362 0.000 1.155 30 L HN 0.532 nan 8.230 nan 0.000 0.452 31 Q N 2.346 122.356 119.800 0.351 0.000 2.263 31 Q HA 0.135 4.474 4.340 -0.000 0.000 0.196 31 Q C -0.096 175.944 176.000 0.067 0.000 0.965 31 Q CA 0.470 56.351 55.803 0.131 0.000 0.851 31 Q CB 0.718 29.533 28.738 0.128 0.000 0.948 31 Q HN 0.645 nan 8.270 nan 0.000 0.516 32 N N -0.090 118.692 118.700 0.137 0.000 2.272 32 N HA 0.404 5.144 4.740 -0.000 0.000 0.305 32 N C -1.183 174.482 175.510 0.258 0.000 1.103 32 N CA -0.294 52.792 53.050 0.060 0.000 0.791 32 N CB 1.936 40.412 38.487 -0.019 0.000 1.356 32 N HN 0.140 nan 8.380 nan 0.000 0.486 33 F N -1.862 118.177 119.950 0.149 0.000 2.713 33 F HA 0.694 5.220 4.527 -0.000 0.000 0.311 33 F C -1.323 174.564 175.800 0.145 0.000 1.141 33 F CA -0.673 57.435 58.000 0.179 0.000 0.939 33 F CB 1.471 40.587 39.000 0.194 0.000 1.325 33 F HN 0.172 nan 8.300 nan 0.000 0.453 34 T N 2.790 117.535 114.554 0.317 0.000 2.933 34 T HA 0.675 5.024 4.350 -0.000 0.000 0.305 34 T C -2.074 172.978 174.700 0.587 0.000 1.092 34 T CA -0.468 61.787 62.100 0.258 0.000 1.008 34 T CB 1.790 70.679 68.868 0.035 0.000 1.102 34 T HN 0.906 nan 8.240 nan 0.000 0.469 35 L N 2.609 124.095 121.223 0.439 0.000 2.491 35 L HA 0.727 5.067 4.340 -0.000 0.000 0.267 35 L C -1.510 175.545 176.870 0.309 0.000 0.971 35 L CA -0.345 54.713 54.840 0.363 0.000 0.857 35 L CB 0.752 42.894 42.059 0.138 0.000 1.226 35 L HN 0.836 nan 8.230 nan 0.000 0.408 36 c N 5.339 124.194 118.600 0.426 0.000 2.417 36 c HA 0.936 5.506 4.570 -0.000 0.000 0.324 36 c C -0.497 173.799 174.090 0.342 0.000 1.240 36 c CA -0.612 55.881 56.329 0.274 0.000 1.632 36 c CB 0.500 43.325 42.510 0.525 0.000 2.241 36 c HN 0.786 nan 8.230 nan 0.000 0.499 37 F N -0.206 119.756 119.950 0.020 0.000 2.773 37 F HA 0.710 5.236 4.527 -0.000 0.000 0.314 37 F C -0.966 174.880 175.800 0.076 0.000 1.160 37 F CA -1.320 56.697 58.000 0.028 0.000 0.920 37 F CB 0.944 39.950 39.000 0.009 0.000 1.323 37 F HN 0.330 nan 8.300 nan 0.000 0.457 38 R N 1.182 121.897 120.500 0.359 0.000 2.494 38 R HA 0.881 5.221 4.340 -0.000 0.000 0.305 38 R C -1.296 175.404 176.300 0.666 0.000 0.959 38 R CA -1.101 55.286 56.100 0.479 0.000 0.864 38 R CB 1.970 32.530 30.300 0.434 0.000 1.159 38 R HN 1.004 nan 8.270 nan 0.000 0.446 39 A N 2.597 125.786 122.820 0.614 0.000 2.449 39 A HA 0.536 4.856 4.320 -0.000 0.000 0.302 39 A C -1.970 175.814 177.584 0.333 0.000 1.048 39 A CA -0.499 51.881 52.037 0.572 0.000 0.708 39 A CB 1.501 20.833 19.000 0.553 0.000 1.274 39 A HN 0.644 nan 8.150 nan 0.000 0.410 40 Y N 1.430 121.757 120.300 0.045 0.000 2.317 40 Y HA 0.658 5.207 4.550 -0.000 0.000 0.325 40 Y C -0.466 175.353 175.900 -0.135 0.000 1.066 40 Y CA -0.960 56.939 58.100 -0.335 0.000 1.203 40 Y CB 1.619 39.327 38.460 -1.252 0.000 1.127 40 Y HN 0.742 nan 8.280 nan 0.000 0.451 41 S N 3.121 118.807 115.700 -0.023 0.000 2.549 41 S HA 0.439 4.909 4.470 -0.000 0.000 0.280 41 S C -0.616 173.900 174.600 -0.140 0.000 1.109 41 S CA -0.590 57.464 58.200 -0.242 0.000 0.905 41 S CB 0.943 63.987 63.200 -0.259 0.000 1.081 41 S HN 0.690 nan 8.310 nan 0.000 0.477 42 D N 2.775 123.044 120.400 -0.219 0.000 2.501 42 D HA 0.198 4.838 4.640 -0.000 0.000 0.226 42 D C -0.117 176.304 176.300 0.202 0.000 1.198 42 D CA -0.299 53.633 54.000 -0.113 0.000 0.830 42 D CB -0.090 40.529 40.800 -0.303 0.000 1.014 42 D HN 0.223 nan 8.370 nan 0.000 0.496 43 L N 1.836 123.162 121.223 0.171 0.000 2.319 43 L HA 0.259 4.599 4.340 -0.000 0.000 0.280 43 L C 1.370 178.390 176.870 0.251 0.000 1.099 43 L CA 0.043 54.973 54.840 0.150 0.000 0.828 43 L CB 1.309 43.327 42.059 -0.068 0.000 1.150 43 L HN 0.160 nan 8.230 nan 0.000 0.442 44 S N 3.359 119.105 115.700 0.077 0.000 2.535 44 S HA 0.128 4.598 4.470 -0.000 0.000 0.214 44 S C 0.708 175.221 174.600 -0.146 0.000 0.980 44 S CA -0.472 57.582 58.200 -0.244 0.000 0.907 44 S CB -0.051 62.966 63.200 -0.304 0.000 0.790 44 S HN 0.669 nan 8.310 nan 0.000 0.510 45 R N 1.050 121.542 120.500 -0.013 0.000 2.541 45 R HA 0.785 5.125 4.340 -0.000 0.000 0.263 45 R C 0.044 176.332 176.300 -0.019 0.000 1.112 45 R CA -0.386 55.707 56.100 -0.013 0.000 1.170 45 R CB 0.165 30.480 30.300 0.025 0.000 1.167 45 R HN 0.062 nan 8.270 nan 0.000 0.582 46 A N 0.720 123.485 122.820 -0.092 0.000 2.425 46 A HA 0.426 4.745 4.320 -0.000 0.000 0.249 46 A C -0.942 176.520 177.584 -0.203 0.000 1.084 46 A CA -0.327 51.533 52.037 -0.294 0.000 0.781 46 A CB -0.230 18.655 19.000 -0.191 0.000 1.019 46 A HN 0.725 nan 8.150 nan 0.000 0.490 47 Y N -0.616 119.382 120.300 -0.505 0.000 2.638 47 Y HA 0.707 5.256 4.550 -0.000 0.000 0.335 47 Y C -0.165 175.461 175.900 -0.456 0.000 1.155 47 Y CA -0.873 57.035 58.100 -0.320 0.000 1.046 47 Y CB 0.781 39.215 38.460 -0.043 0.000 1.303 47 Y HN 0.572 nan 8.280 nan 0.000 0.460 48 S N 1.118 116.880 115.700 0.102 0.000 2.541 48 S HA 0.521 4.990 4.470 -0.000 0.000 0.283 48 S C -0.096 174.562 174.600 0.097 0.000 1.196 48 S CA -0.590 57.706 58.200 0.160 0.000 1.062 48 S CB 0.654 63.966 63.200 0.186 0.000 1.009 48 S HN 0.693 nan 8.310 nan 0.000 0.502 49 L N 2.853 124.124 121.223 0.080 0.000 2.445 49 L HA 0.510 4.850 4.340 -0.000 0.000 0.207 49 L C -0.056 176.717 176.870 -0.161 0.000 1.053 49 L CA 0.843 55.628 54.840 -0.091 0.000 0.841 49 L CB -0.612 41.550 42.059 0.171 0.000 1.074 49 L HN 0.742 nan 8.230 nan 0.000 0.479 50 F N 0.125 119.980 119.950 -0.157 0.000 2.585 50 F HA 0.456 4.983 4.527 -0.000 0.000 0.319 50 F C -0.317 175.474 175.800 -0.015 0.000 1.165 50 F CA -0.557 57.355 58.000 -0.146 0.000 0.949 50 F CB 1.719 40.634 39.000 -0.142 0.000 1.218 50 F HN -0.255 nan 8.300 nan 0.000 0.453 51 S N 6.055 121.582 115.700 -0.287 0.000 2.498 51 S HA 0.532 5.002 4.470 -0.000 0.000 0.317 51 S C -1.996 172.458 174.600 -0.243 0.000 1.090 51 S CA -0.317 57.787 58.200 -0.160 0.000 1.089 51 S CB 0.591 63.724 63.200 -0.112 0.000 0.997 51 S HN 0.592 nan 8.310 nan 0.000 0.470 52 Y N 5.096 125.264 120.300 -0.219 0.000 2.346 52 Y HA 0.646 5.195 4.550 -0.000 0.000 0.332 52 Y C -1.271 174.609 175.900 -0.032 0.000 0.985 52 Y CA -0.992 57.015 58.100 -0.155 0.000 1.112 52 Y CB 1.169 39.599 38.460 -0.050 0.000 1.170 52 Y HN 0.675 nan 8.280 nan 0.000 0.447 53 N N 2.711 121.511 118.700 0.166 0.000 2.249 53 N HA 0.502 5.241 4.740 -0.000 0.000 0.296 53 N C -0.987 174.665 175.510 0.236 0.000 1.051 53 N CA -0.540 52.624 53.050 0.190 0.000 0.815 53 N CB 2.128 40.689 38.487 0.124 0.000 1.487 53 N HN 0.658 nan 8.380 nan 0.000 0.475 54 T N -1.656 113.053 114.554 0.258 0.000 2.952 54 T HA 0.284 4.634 4.350 -0.000 0.000 0.286 54 T C -0.079 174.658 174.700 0.061 0.000 1.024 54 T CA -0.981 61.245 62.100 0.210 0.000 1.029 54 T CB 0.833 69.787 68.868 0.143 0.000 1.094 54 T HN 0.376 nan 8.240 nan 0.000 0.515 55 Q N 0.922 120.523 119.800 -0.332 0.000 2.604 55 Q HA 0.120 4.460 4.340 -0.000 0.000 0.307 55 Q C 1.043 176.940 176.000 -0.172 0.000 1.208 55 Q CA 0.898 56.405 55.803 -0.494 0.000 1.059 55 Q CB -1.385 26.991 28.738 -0.604 0.000 1.127 55 Q HN 1.703 nan 8.270 nan 0.000 0.425 56 G N 3.121 111.870 108.800 -0.085 0.000 2.160 56 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.251 56 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.251 56 G C -0.087 174.826 174.900 0.022 0.000 1.008 56 G CA 0.226 45.313 45.100 -0.021 0.000 0.724 56 G HN 0.601 nan 8.290 nan 0.000 0.514 57 R N 0.292 120.824 120.500 0.053 0.000 2.513 57 R HA 0.276 4.615 4.340 -0.000 0.000 0.283 57 R C -1.116 175.250 176.300 0.111 0.000 1.535 57 R CA -0.760 55.396 56.100 0.094 0.000 1.315 57 R CB 0.771 31.145 30.300 0.124 0.000 1.163 57 R HN 0.273 nan 8.270 nan 0.000 0.573 58 D N 1.379 121.823 120.400 0.073 0.000 2.302 58 D HA 0.075 4.715 4.640 -0.000 0.000 0.248 58 D C 0.014 176.333 176.300 0.032 0.000 1.094 58 D CA 0.361 54.387 54.000 0.043 0.000 0.897 58 D CB 0.680 41.483 40.800 0.004 0.000 1.200 58 D HN 0.346 nan 8.370 nan 0.000 0.429 59 N N 2.081 120.777 118.700 -0.006 0.000 2.740 59 N HA -0.215 4.525 4.740 -0.000 0.000 0.248 59 N C 0.501 176.052 175.510 0.068 0.000 1.062 59 N CA 0.895 53.910 53.050 -0.057 0.000 0.704 59 N CB -1.198 37.160 38.487 -0.215 0.000 0.968 59 N HN 0.600 nan 8.380 nan 0.000 0.547 60 E N 0.116 120.391 120.200 0.125 0.000 2.106 60 E HA 0.027 4.377 4.350 -0.000 0.000 0.192 60 E C 0.310 176.937 176.600 0.044 0.000 0.984 60 E CA 0.964 57.466 56.400 0.169 0.000 0.806 60 E CB 0.170 30.043 29.700 0.287 0.000 0.750 60 E HN 0.391 nan 8.360 nan 0.000 0.458 61 L N 0.512 121.738 121.223 0.006 0.000 2.620 61 L HA 0.434 4.774 4.340 -0.000 0.000 0.261 61 L C -2.181 174.761 176.870 0.120 0.000 0.978 61 L CA -0.807 53.975 54.840 -0.098 0.000 0.897 61 L CB 1.355 43.051 42.059 -0.605 0.000 1.207 61 L HN 0.042 nan 8.230 nan 0.000 0.425 62 L N 5.658 126.992 121.223 0.185 0.000 2.409 62 L HA 0.780 5.120 4.340 -0.000 0.000 0.272 62 L C -1.330 175.783 176.870 0.404 0.000 0.980 62 L CA -0.382 54.599 54.840 0.234 0.000 0.826 62 L CB 2.223 44.256 42.059 -0.043 0.000 1.268 62 L HN 0.301 nan 8.230 nan 0.000 0.407 63 V N 5.661 125.843 119.914 0.446 0.000 2.333 63 V HA 0.380 4.500 4.120 -0.000 0.000 0.274 63 V C -1.011 175.387 176.094 0.506 0.000 1.028 63 V CA -0.464 62.156 62.300 0.533 0.000 0.851 63 V CB 0.786 32.954 31.823 0.575 0.000 1.000 63 V HN 0.677 nan 8.190 nan 0.000 0.456 64 Y N 4.166 124.669 120.300 0.338 0.000 2.391 64 Y HA 0.487 5.037 4.550 -0.001 0.000 0.341 64 Y C 0.028 175.948 175.900 0.034 0.000 0.965 64 Y CA -0.961 57.246 58.100 0.178 0.000 1.067 64 Y CB 1.774 40.389 38.460 0.258 0.000 1.199 64 Y HN 0.512 nan 8.280 nan 0.000 0.450 65 K N 4.859 124.926 120.400 -0.556 0.000 2.240 65 K HA 0.187 4.507 4.320 -0.000 0.000 0.271 65 K C 0.263 176.392 176.600 -0.786 0.000 1.018 65 K CA -0.360 55.477 56.287 -0.749 0.000 0.874 65 K CB 1.050 32.909 32.500 -1.069 0.000 1.098 65 K HN 0.806 nan 8.250 nan 0.000 0.458 66 E N 3.622 123.561 120.200 -0.436 0.000 2.028 66 E HA -0.094 4.256 4.350 -0.000 0.000 0.190 66 E C 0.612 177.035 176.600 -0.294 0.000 0.984 66 E CA 1.258 57.510 56.400 -0.246 0.000 0.800 66 E CB 0.194 29.840 29.700 -0.091 0.000 0.758 66 E HN 0.683 nan 8.360 nan 0.000 0.448 67 R N -1.581 118.715 120.500 -0.340 0.000 2.907 67 R HA 0.386 4.726 4.340 -0.000 0.000 0.266 67 R C -0.709 175.382 176.300 -0.349 0.000 1.031 67 R CA -0.734 55.180 56.100 -0.310 0.000 0.904 67 R CB 0.614 30.786 30.300 -0.213 0.000 1.358 67 R HN -0.193 nan 8.270 nan 0.000 0.438 68 V N 1.381 121.109 119.914 -0.309 0.000 2.529 68 V HA 0.275 4.394 4.120 -0.000 0.000 0.292 68 V C 1.462 177.462 176.094 -0.157 0.000 1.028 68 V CA 1.845 64.006 62.300 -0.230 0.000 1.074 68 V CB 0.208 31.902 31.823 -0.214 0.000 0.958 68 V HN 1.097 nan 8.190 nan 0.000 0.481 69 G N 4.192 112.923 108.800 -0.115 0.000 2.268 69 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.240 69 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.240 69 G C 0.133 175.010 174.900 -0.039 0.000 1.010 69 G CA 0.212 45.297 45.100 -0.024 0.000 0.618 69 G HN 0.645 nan 8.290 nan 0.000 0.516 70 E N 0.135 120.214 120.200 -0.202 0.000 2.133 70 E HA 0.598 4.948 4.350 -0.000 0.000 0.274 70 E C -1.217 175.155 176.600 -0.380 0.000 0.930 70 E CA -0.657 55.624 56.400 -0.197 0.000 0.770 70 E CB 0.789 30.389 29.700 -0.167 0.000 1.104 70 E HN 0.332 nan 8.360 nan 0.000 0.403 71 Y N 0.845 120.953 120.300 -0.321 0.000 2.364 71 Y HA 0.342 4.891 4.550 -0.000 0.000 0.340 71 Y C 0.013 175.697 175.900 -0.360 0.000 0.975 71 Y CA -0.598 57.254 58.100 -0.413 0.000 1.089 71 Y CB 2.162 40.127 38.460 -0.825 0.000 1.192 71 Y HN 0.305 nan 8.280 nan 0.000 0.454 72 S N 3.488 119.287 115.700 0.164 0.000 2.513 72 S HA 0.641 5.111 4.470 -0.000 0.000 0.299 72 S C -1.664 173.296 174.600 0.599 0.000 1.087 72 S CA -0.637 57.746 58.200 0.304 0.000 1.012 72 S CB 1.629 64.976 63.200 0.246 0.000 1.044 72 S HN 0.493 nan 8.310 nan 0.000 0.485 73 L N 3.287 124.811 121.223 0.501 0.000 2.356 73 L HA 0.610 4.950 4.340 -0.000 0.000 0.277 73 L C -2.026 174.959 176.870 0.191 0.000 0.996 73 L CA -0.378 54.712 54.840 0.417 0.000 0.822 73 L CB 0.852 43.074 42.059 0.273 0.000 1.256 73 L HN 0.622 nan 8.230 nan 0.000 0.413 74 Y N 5.855 126.214 120.300 0.099 0.000 2.331 74 Y HA 0.601 5.151 4.550 -0.000 0.000 0.338 74 Y C -0.259 175.603 175.900 -0.063 0.000 0.976 74 Y CA -0.770 57.340 58.100 0.016 0.000 1.137 74 Y CB 1.470 39.934 38.460 0.007 0.000 1.172 74 Y HN 0.288 nan 8.280 nan 0.000 0.478 75 I N 2.875 123.438 120.570 -0.012 0.000 2.411 75 I HA 0.296 4.466 4.170 -0.000 0.000 0.284 75 I C 0.716 176.764 176.117 -0.115 0.000 1.012 75 I CA -0.912 60.259 61.300 -0.215 0.000 1.119 75 I CB 1.003 38.555 38.000 -0.746 0.000 1.261 75 I HN 0.852 nan 8.210 nan 0.000 0.448 76 G N 6.575 115.388 108.800 0.021 0.000 2.386 76 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.295 76 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.295 76 G C 0.974 175.924 174.900 0.084 0.000 0.979 76 G CA 0.987 46.101 45.100 0.024 0.000 1.193 76 G HN 0.866 nan 8.290 nan 0.000 0.508 77 R N -2.790 117.796 120.500 0.143 0.000 3.746 77 R HA -0.203 4.137 4.340 -0.000 0.000 0.465 77 R C 0.565 176.907 176.300 0.070 0.000 0.725 77 R CA 1.920 58.092 56.100 0.119 0.000 1.545 77 R CB -1.482 28.822 30.300 0.007 0.000 2.197 77 R HN 0.730 nan 8.270 nan 0.000 0.438 78 H N 1.517 120.571 119.070 -0.026 0.000 2.527 78 H HA 0.345 4.900 4.556 -0.000 0.000 0.321 78 H C 0.261 175.473 175.328 -0.194 0.000 1.087 78 H CA -0.046 55.939 56.048 -0.105 0.000 1.337 78 H CB 0.949 30.630 29.762 -0.135 0.000 1.440 78 H HN 0.191 nan 8.280 nan 0.000 0.490 79 K N 1.250 121.498 120.400 -0.254 0.000 2.185 79 K HA 0.765 5.085 4.320 -0.000 0.000 0.240 79 K C -1.291 175.179 176.600 -0.216 0.000 0.983 79 K CA -1.015 54.969 56.287 -0.505 0.000 0.873 79 K CB 1.931 33.775 32.500 -1.094 0.000 1.118 79 K HN 0.308 nan 8.250 nan 0.000 0.441 80 V N 1.334 121.156 119.914 -0.154 0.000 2.711 80 V HA 0.317 4.437 4.120 -0.000 0.000 0.304 80 V C -1.419 174.698 176.094 0.038 0.000 1.097 80 V CA -0.437 61.858 62.300 -0.009 0.000 0.906 80 V CB 2.492 34.356 31.823 0.068 0.000 1.015 80 V HN 1.008 nan 8.190 nan 0.000 0.427 81 T N 3.612 118.168 114.554 0.004 0.000 2.824 81 T HA 0.639 4.988 4.350 -0.000 0.000 0.282 81 T C -0.504 174.169 174.700 -0.045 0.000 0.993 81 T CA -0.511 61.575 62.100 -0.024 0.000 0.967 81 T CB 1.645 70.485 68.868 -0.047 0.000 0.960 81 T HN 0.550 nan 8.240 nan 0.000 0.441 82 S N 2.185 117.810 115.700 -0.126 0.000 2.526 82 S HA 0.537 5.007 4.470 -0.000 0.000 0.293 82 S C -0.496 174.016 174.600 -0.148 0.000 1.092 82 S CA -1.034 57.084 58.200 -0.138 0.000 0.980 82 S CB 1.565 64.680 63.200 -0.142 0.000 1.048 82 S HN 0.523 nan 8.310 nan 0.000 0.483 83 K N 1.025 121.367 120.400 -0.096 0.000 2.123 83 K HA 0.823 5.142 4.320 -0.000 0.000 0.248 83 K C -1.093 175.474 176.600 -0.056 0.000 0.969 83 K CA -0.775 55.475 56.287 -0.061 0.000 0.882 83 K CB 1.889 34.358 32.500 -0.052 0.000 1.080 83 K HN 0.303 nan 8.250 nan 0.000 0.441 84 V N 2.348 122.253 119.914 -0.015 0.000 3.178 84 V HA 0.393 4.512 4.120 -0.000 0.000 0.302 84 V C -1.605 174.497 176.094 0.013 0.000 1.262 84 V CA -0.900 61.392 62.300 -0.013 0.000 1.030 84 V CB 2.077 33.889 31.823 -0.017 0.000 1.074 84 V HN 0.626 nan 8.190 nan 0.000 0.438 85 I N 4.839 125.412 120.570 0.005 0.000 2.337 85 I HA 0.482 4.652 4.170 -0.000 0.000 0.291 85 I C 0.050 176.194 176.117 0.045 0.000 1.046 85 I CA 0.237 61.549 61.300 0.020 0.000 1.324 85 I CB 0.816 38.821 38.000 0.008 0.000 1.409 85 I HN 0.785 nan 8.210 nan 0.000 0.494 86 E N 5.696 125.938 120.200 0.070 0.000 2.408 86 E HA 0.527 4.877 4.350 -0.000 0.000 0.275 86 E C -1.503 175.169 176.600 0.120 0.000 0.935 86 E CA -1.266 55.196 56.400 0.103 0.000 0.775 86 E CB 1.717 31.507 29.700 0.150 0.000 1.277 86 E HN 0.285 nan 8.360 nan 0.000 0.455 87 K N 1.071 121.548 120.400 0.129 0.000 2.174 87 K HA 0.372 4.692 4.320 -0.000 0.000 0.275 87 K C -1.331 175.394 176.600 0.208 0.000 1.015 87 K CA -0.586 55.782 56.287 0.136 0.000 0.933 87 K CB 0.826 33.379 32.500 0.087 0.000 1.025 87 K HN 0.403 nan 8.250 nan 0.000 0.463 88 F N 5.006 124.988 119.950 0.054 0.000 2.499 88 F HA 0.391 4.918 4.527 -0.001 0.000 0.333 88 F C -2.169 173.663 175.800 0.053 0.000 1.138 88 F CA -2.286 55.748 58.000 0.058 0.000 0.945 88 F CB 0.908 39.932 39.000 0.039 0.000 1.181 88 F HN 0.400 nan 8.300 nan 0.000 0.435 89 P HA 0.799 nan 4.420 nan 0.000 0.290 89 P C -1.881 175.401 177.300 -0.031 0.000 1.275 89 P CA -0.526 62.283 63.100 -0.485 0.000 0.841 89 P CB 1.996 33.310 31.700 -0.643 0.000 1.042 90 A N 2.798 125.696 122.820 0.129 0.000 2.604 90 A HA 0.645 4.964 4.320 -0.000 0.000 0.295 90 A C -3.081 174.500 177.584 -0.005 0.000 1.067 90 A CA -1.253 50.823 52.037 0.065 0.000 0.683 90 A CB 0.842 19.879 19.000 0.062 0.000 1.281 90 A HN 0.329 nan 8.150 nan 0.000 0.407 91 P HA 0.415 nan 4.420 nan 0.000 0.271 91 P C -0.889 176.442 177.300 0.051 0.000 1.216 91 P CA -0.073 62.807 63.100 -0.367 0.000 0.776 91 P CB 1.188 32.678 31.700 -0.350 0.000 0.881 92 V N 3.408 123.427 119.914 0.175 0.000 2.789 92 V HA 0.351 4.470 4.120 -0.000 0.000 0.311 92 V C -1.254 175.014 176.094 0.291 0.000 1.073 92 V CA -0.615 61.830 62.300 0.241 0.000 0.921 92 V CB 1.815 33.794 31.823 0.259 0.000 1.009 92 V HN 0.582 nan 8.190 nan 0.000 0.426 93 H N 6.590 125.763 119.070 0.171 0.000 2.511 93 H HA 0.562 5.118 4.556 -0.000 0.000 0.328 93 H C -1.302 173.995 175.328 -0.051 0.000 1.044 93 H CA -0.446 55.676 56.048 0.124 0.000 1.212 93 H CB 1.483 31.421 29.762 0.294 0.000 1.428 93 H HN 0.587 nan 8.280 nan 0.000 0.483 94 I N 4.941 125.065 120.570 -0.743 0.000 2.433 94 I HA 0.225 4.394 4.170 -0.000 0.000 0.292 94 I C -0.452 175.195 176.117 -0.784 0.000 1.001 94 I CA -0.540 60.337 61.300 -0.705 0.000 1.119 94 I CB 1.684 39.228 38.000 -0.760 0.000 1.289 94 I HN 0.482 nan 8.210 nan 0.000 0.438 95 c N 5.386 123.771 118.600 -0.359 0.000 2.482 95 c HA 0.736 5.306 4.570 -0.000 0.000 0.317 95 c C -0.480 173.560 174.090 -0.083 0.000 1.197 95 c CA -0.657 55.572 56.329 -0.166 0.000 1.432 95 c CB 1.772 44.240 42.510 -0.069 0.000 2.062 95 c HN 0.571 nan 8.230 nan 0.000 0.471 96 V N 4.329 124.174 119.914 -0.115 0.000 2.733 96 V HA 0.853 4.973 4.120 -0.000 0.000 0.306 96 V C -0.432 175.564 176.094 -0.162 0.000 1.084 96 V CA 0.126 62.255 62.300 -0.286 0.000 0.905 96 V CB 2.239 33.745 31.823 -0.528 0.000 1.010 96 V HN 1.052 nan 8.190 nan 0.000 0.424 97 S N 5.565 121.114 115.700 -0.251 0.000 2.568 97 S HA 0.854 5.324 4.470 -0.000 0.000 0.293 97 S C -1.483 172.874 174.600 -0.405 0.000 1.089 97 S CA -0.638 57.342 58.200 -0.367 0.000 0.945 97 S CB 1.981 65.046 63.200 -0.225 0.000 1.077 97 S HN 1.140 nan 8.310 nan 0.000 0.485 98 W N 1.372 122.106 121.300 -0.943 0.000 3.127 98 W HA 0.645 5.305 4.660 -0.000 0.000 0.330 98 W C -1.560 174.685 176.519 -0.457 0.000 1.187 98 W CA -0.383 56.583 57.345 -0.631 0.000 1.198 98 W CB 1.573 30.731 29.460 -0.503 0.000 1.408 98 W HN 0.913 nan 8.180 nan 0.000 0.529 99 E N 2.982 122.547 120.200 -1.058 0.000 2.246 99 E HA 0.240 4.589 4.350 -0.000 0.000 0.266 99 E C 0.065 175.779 176.600 -1.477 0.000 0.880 99 E CA -0.156 55.673 56.400 -0.952 0.000 0.762 99 E CB 2.443 31.816 29.700 -0.545 0.000 1.180 99 E HN 0.382 nan 8.360 nan 0.000 0.416 100 S N 2.286 117.222 115.700 -1.273 0.000 2.383 100 S HA -0.159 4.311 4.470 -0.000 0.000 0.227 100 S C 1.749 176.016 174.600 -0.554 0.000 1.026 100 S CA 2.115 59.694 58.200 -1.034 0.000 0.981 100 S CB -0.077 62.680 63.200 -0.739 0.000 0.818 100 S HN 0.622 nan 8.310 nan 0.000 0.472 101 S N 1.309 116.756 115.700 -0.421 0.000 2.370 101 S HA -0.107 4.363 4.470 -0.000 0.000 0.226 101 S C 2.051 176.527 174.600 -0.207 0.000 1.033 101 S CA 1.633 59.682 58.200 -0.252 0.000 1.011 101 S CB -0.803 62.283 63.200 -0.191 0.000 0.852 101 S HN 0.732 nan 8.310 nan 0.000 0.457 102 S N -0.133 115.414 115.700 -0.254 0.000 2.497 102 S HA 0.511 4.981 4.470 -0.000 0.000 0.221 102 S C 1.719 176.216 174.600 -0.170 0.000 1.037 102 S CA 0.523 58.612 58.200 -0.184 0.000 0.920 102 S CB -0.250 62.848 63.200 -0.170 0.000 0.800 102 S HN 1.467 nan 8.310 nan 0.000 0.505 103 G N 1.435 110.063 108.800 -0.287 0.000 2.179 103 G HA2 -0.191 3.768 3.960 -0.000 0.000 0.260 103 G HA3 -0.191 3.768 3.960 -0.000 0.000 0.260 103 G C 0.008 174.879 174.900 -0.049 0.000 0.977 103 G CA 0.112 45.136 45.100 -0.127 0.000 0.641 103 G HN 0.481 nan 8.290 nan 0.000 0.533 104 I N 1.504 121.961 120.570 -0.189 0.000 2.556 104 I HA 0.496 4.666 4.170 -0.000 0.000 0.284 104 I C 0.867 176.974 176.117 -0.017 0.000 1.114 104 I CA 0.056 61.310 61.300 -0.077 0.000 1.418 104 I CB 0.812 38.753 38.000 -0.097 0.000 1.394 104 I HN 0.459 nan 8.210 nan 0.000 0.552 105 A N 7.119 130.010 122.820 0.117 0.000 2.291 105 A HA 0.556 4.876 4.320 -0.000 0.000 0.311 105 A C -0.162 177.443 177.584 0.035 0.000 1.224 105 A CA -0.656 51.459 52.037 0.129 0.000 0.821 105 A CB 0.635 19.762 19.000 0.213 0.000 1.172 105 A HN 0.735 nan 8.150 nan 0.000 0.494 106 E N 1.612 121.790 120.200 -0.037 0.000 2.151 106 E HA 0.480 4.829 4.350 -0.000 0.000 0.275 106 E C -1.669 174.909 176.600 -0.037 0.000 0.936 106 E CA -0.157 56.245 56.400 0.003 0.000 0.777 106 E CB 1.667 31.438 29.700 0.118 0.000 1.108 106 E HN 0.565 nan 8.360 nan 0.000 0.401 107 F N 1.987 121.900 119.950 -0.061 0.000 2.458 107 F HA 0.382 4.909 4.527 -0.001 0.000 0.336 107 F C -0.803 174.876 175.800 -0.202 0.000 1.114 107 F CA -0.531 57.421 58.000 -0.081 0.000 0.987 107 F CB 1.051 39.960 39.000 -0.152 0.000 1.130 107 F HN 0.398 nan 8.300 nan 0.000 0.458 108 W N 6.058 127.354 121.300 -0.006 0.000 2.463 108 W HA 0.601 5.261 4.660 -0.000 0.000 0.316 108 W C -1.375 175.028 176.519 -0.193 0.000 1.004 108 W CA -0.584 56.698 57.345 -0.105 0.000 1.309 108 W CB 1.138 30.533 29.460 -0.110 0.000 1.288 108 W HN 0.119 nan 8.180 nan 0.000 0.423 109 I N 5.093 125.618 120.570 -0.075 0.000 2.330 109 I HA 0.248 4.418 4.170 -0.000 0.000 0.289 109 I C 0.202 176.226 176.117 -0.154 0.000 1.001 109 I CA -0.368 60.824 61.300 -0.181 0.000 1.193 109 I CB 0.861 38.658 38.000 -0.338 0.000 1.345 109 I HN 0.422 nan 8.210 nan 0.000 0.461 110 N N 5.330 123.916 118.700 -0.190 0.000 2.725 110 N HA -0.200 4.540 4.740 -0.000 0.000 0.249 110 N C 0.976 175.848 175.510 -1.064 0.000 1.103 110 N CA 1.228 53.987 53.050 -0.485 0.000 0.707 110 N CB -1.240 37.157 38.487 -0.151 0.000 1.043 110 N HN 1.121 nan 8.380 nan 0.000 0.553 111 G N -2.248 106.119 108.800 -0.722 0.000 2.148 111 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.254 111 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.254 111 G C 0.079 175.034 174.900 0.092 0.000 0.981 111 G CA 0.768 45.654 45.100 -0.355 0.000 0.670 111 G HN 0.526 nan 8.290 nan 0.000 0.528 112 T N 3.087 117.650 114.554 0.015 0.000 2.771 112 T HA 0.587 4.936 4.350 -0.000 0.000 0.281 112 T C -2.412 172.140 174.700 -0.247 0.000 0.982 112 T CA -0.992 61.074 62.100 -0.058 0.000 0.978 112 T CB 2.756 71.561 68.868 -0.104 0.000 0.930 112 T HN 0.159 nan 8.240 nan 0.000 0.447 113 P HA 0.326 nan 4.420 nan 0.000 0.286 113 P C -0.469 176.493 177.300 -0.564 0.000 1.269 113 P CA -0.497 61.929 63.100 -1.124 0.000 0.787 113 P CB 0.837 31.574 31.700 -1.605 0.000 0.920 114 L N 2.624 123.573 121.223 -0.456 0.000 2.431 114 L HA 0.373 4.712 4.340 -0.000 0.000 0.260 114 L C 0.623 177.365 176.870 -0.214 0.000 1.098 114 L CA -1.431 53.257 54.840 -0.255 0.000 0.800 114 L CB 0.732 42.683 42.059 -0.180 0.000 1.210 114 L HN 0.102 nan 8.230 nan 0.000 0.465 115 V N 1.300 121.133 119.914 -0.135 0.000 2.529 115 V HA -0.013 4.107 4.120 -0.000 0.000 0.292 115 V C 0.493 176.558 176.094 -0.048 0.000 1.028 115 V CA -0.192 62.051 62.300 -0.095 0.000 1.074 115 V CB 0.095 31.877 31.823 -0.068 0.000 0.958 115 V HN 0.605 nan 8.190 nan 0.000 0.481 116 K N 5.025 125.394 120.400 -0.052 0.000 2.368 116 K HA 0.289 4.608 4.320 -0.000 0.000 0.282 116 K C -0.119 176.489 176.600 0.013 0.000 1.035 116 K CA -0.239 56.040 56.287 -0.013 0.000 0.973 116 K CB 0.470 32.950 32.500 -0.033 0.000 0.957 116 K HN 0.489 nan 8.250 nan 0.000 0.474 117 K N 0.928 121.361 120.400 0.055 0.000 2.350 117 K HA 0.575 4.895 4.320 -0.000 0.000 0.241 117 K C -0.180 176.470 176.600 0.085 0.000 0.994 117 K CA -0.969 55.356 56.287 0.064 0.000 0.839 117 K CB 2.178 34.729 32.500 0.085 0.000 1.244 117 K HN 0.762 nan 8.250 nan 0.000 0.443 118 G N 0.804 109.652 108.800 0.080 0.000 2.620 118 G HA2 0.756 4.715 3.960 -0.000 0.000 0.301 118 G HA3 0.756 4.715 3.960 -0.000 0.000 0.301 118 G C -1.137 173.831 174.900 0.114 0.000 1.347 118 G CA -0.755 44.409 45.100 0.108 0.000 0.971 118 G HN 0.521 nan 8.290 nan 0.000 0.488 119 L N -1.531 119.807 121.223 0.191 0.000 2.582 119 L HA 0.729 5.068 4.340 -0.000 0.000 0.257 119 L C 0.161 177.179 176.870 0.247 0.000 0.974 119 L CA -1.418 53.502 54.840 0.134 0.000 0.851 119 L CB 1.789 43.884 42.059 0.061 0.000 1.424 119 L HN 0.647 nan 8.230 nan 0.000 0.412 120 R N 0.829 121.355 120.500 0.043 0.000 3.225 120 R HA -0.205 4.134 4.340 -0.000 0.000 0.245 120 R C -0.122 176.377 176.300 0.332 0.000 0.928 120 R CA 1.000 57.131 56.100 0.051 0.000 0.632 120 R CB -1.126 29.062 30.300 -0.188 0.000 1.038 120 R HN 0.857 nan 8.270 nan 0.000 0.461 121 Q N 0.232 120.131 119.800 0.166 0.000 2.289 121 Q HA 0.200 4.540 4.340 -0.000 0.000 0.273 121 Q C 1.235 177.274 176.000 0.065 0.000 1.029 121 Q CA 1.250 57.097 55.803 0.073 0.000 0.896 121 Q CB 0.587 29.328 28.738 0.006 0.000 1.182 121 Q HN 0.513 nan 8.270 nan 0.000 0.385 122 G N 2.956 111.751 108.800 -0.008 0.000 2.176 122 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.253 122 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.253 122 G C -0.546 174.357 174.900 0.005 0.000 0.979 122 G CA 0.199 45.279 45.100 -0.033 0.000 0.641 122 G HN 0.684 nan 8.290 nan 0.000 0.530 123 Y N 0.230 120.524 120.300 -0.011 0.000 2.307 123 Y HA 0.657 5.207 4.550 -0.000 0.000 0.324 123 Y C -0.269 175.625 175.900 -0.011 0.000 1.238 123 Y CA -1.337 56.832 58.100 0.115 0.000 1.280 123 Y CB 0.571 39.159 38.460 0.213 0.000 1.248 123 Y HN 0.024 nan 8.280 nan 0.000 0.508 124 F N 4.430 124.189 119.950 -0.319 0.000 2.477 124 F HA 0.369 4.896 4.527 -0.000 0.000 0.335 124 F C -0.402 175.069 175.800 -0.548 0.000 1.130 124 F CA -1.135 56.740 58.000 -0.210 0.000 0.948 124 F CB 1.489 40.418 39.000 -0.118 0.000 1.154 124 F HN 0.304 nan 8.300 nan 0.000 0.439 125 V N 4.612 124.533 119.914 0.012 0.000 2.439 125 V HA 0.245 4.364 4.120 -0.000 0.000 0.271 125 V C 0.439 176.618 176.094 0.141 0.000 1.040 125 V CA -0.343 61.963 62.300 0.011 0.000 1.002 125 V CB 0.314 32.144 31.823 0.011 0.000 1.000 125 V HN 0.662 nan 8.190 nan 0.000 0.477 126 E N 4.509 124.790 120.200 0.135 0.000 2.436 126 E HA 0.249 4.599 4.350 -0.000 0.000 0.262 126 E C 0.518 177.268 176.600 0.251 0.000 1.063 126 E CA 0.687 57.188 56.400 0.168 0.000 0.944 126 E CB 1.324 31.094 29.700 0.117 0.000 0.950 126 E HN 0.993 nan 8.360 nan 0.000 0.444 127 A N 2.287 125.198 122.820 0.152 0.000 2.249 127 A HA 0.195 4.515 4.320 -0.000 0.000 0.281 127 A C -0.190 177.428 177.584 0.057 0.000 1.127 127 A CA -0.296 51.811 52.037 0.117 0.000 0.833 127 A CB 0.189 19.241 19.000 0.087 0.000 1.140 127 A HN 0.673 nan 8.150 nan 0.000 0.502 128 Q N -1.737 118.083 119.800 0.033 0.000 2.454 128 Q HA -0.117 4.222 4.340 -0.000 0.000 0.341 128 Q C -2.506 173.538 176.000 0.073 0.000 1.437 128 Q CA 1.057 56.886 55.803 0.044 0.000 0.935 128 Q CB -1.916 26.851 28.738 0.049 0.000 1.164 128 Q HN 0.603 nan 8.270 nan 0.000 0.373 129 P HA 0.325 nan 4.420 nan 0.000 0.283 129 P C -0.655 176.477 177.300 -0.280 0.000 1.271 129 P CA -0.596 62.340 63.100 -0.274 0.000 0.841 129 P CB 1.124 32.190 31.700 -1.058 0.000 1.122 130 K N 1.894 122.072 120.400 -0.369 0.000 2.334 130 K HA 0.415 4.735 4.320 -0.000 0.000 0.265 130 K C -0.634 175.767 176.600 -0.332 0.000 1.039 130 K CA -0.564 55.448 56.287 -0.459 0.000 0.920 130 K CB 0.235 32.272 32.500 -0.771 0.000 1.160 130 K HN 0.432 nan 8.250 nan 0.000 0.451 131 I N 3.655 124.042 120.570 -0.304 0.000 2.307 131 I HA 0.152 4.321 4.170 -0.000 0.000 0.289 131 I C 0.127 176.090 176.117 -0.256 0.000 1.021 131 I CA -0.822 60.278 61.300 -0.335 0.000 1.224 131 I CB 1.385 39.186 38.000 -0.332 0.000 1.376 131 I HN 0.136 nan 8.210 nan 0.000 0.470 132 V N 6.418 126.169 119.914 -0.272 0.000 2.680 132 V HA 0.728 4.847 4.120 -0.000 0.000 0.309 132 V C -1.055 174.876 176.094 -0.271 0.000 1.052 132 V CA -0.641 61.550 62.300 -0.182 0.000 0.908 132 V CB 1.941 33.725 31.823 -0.066 0.000 1.001 132 V HN 0.520 nan 8.190 nan 0.000 0.431 133 L N 4.963 126.065 121.223 -0.202 0.000 2.346 133 L HA 0.956 5.296 4.340 -0.000 0.000 0.274 133 L C 1.066 177.657 176.870 -0.465 0.000 1.007 133 L CA 0.942 55.617 54.840 -0.275 0.000 0.818 133 L CB 1.898 43.898 42.059 -0.098 0.000 1.284 133 L HN 1.200 nan 8.230 nan 0.000 0.424 134 G N 0.800 109.125 108.800 -0.791 0.000 2.258 134 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.233 134 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.233 134 G C 0.153 174.748 174.900 -0.508 0.000 1.006 134 G CA -0.316 44.157 45.100 -1.044 0.000 0.620 134 G HN 0.434 nan 8.290 nan 0.000 0.511 135 Q N -0.063 119.436 119.800 -0.501 0.000 2.421 135 Q HA 0.577 4.917 4.340 -0.000 0.000 0.280 135 Q C -1.185 174.592 176.000 -0.373 0.000 1.085 135 Q CA -0.757 54.697 55.803 -0.581 0.000 0.807 135 Q CB 1.936 29.836 28.738 -1.396 0.000 1.405 135 Q HN 0.302 nan 8.270 nan 0.000 0.419 136 E N 1.779 121.878 120.200 -0.167 0.000 2.174 136 E HA 0.214 4.563 4.350 -0.000 0.000 0.282 136 E C -0.999 175.700 176.600 0.165 0.000 0.992 136 E CA -0.282 56.122 56.400 0.006 0.000 0.803 136 E CB 0.944 30.691 29.700 0.078 0.000 1.090 136 E HN 0.430 nan 8.360 nan 0.000 0.396 137 Q N 2.648 122.534 119.800 0.144 0.000 2.243 137 Q HA 0.249 4.588 4.340 -0.000 0.000 0.252 137 Q C -0.422 175.609 176.000 0.053 0.000 0.909 137 Q CA -0.388 55.525 55.803 0.184 0.000 0.922 137 Q CB 1.220 30.022 28.738 0.106 0.000 1.215 137 Q HN 0.316 nan 8.270 nan 0.000 0.427 138 D N 0.618 121.025 120.400 0.012 0.000 2.479 138 D HA 0.110 4.749 4.640 -0.000 0.000 0.218 138 D C -0.272 176.009 176.300 -0.032 0.000 1.177 138 D CA 0.314 54.302 54.000 -0.021 0.000 0.830 138 D CB 0.699 41.486 40.800 -0.022 0.000 1.014 138 D HN 0.518 nan 8.370 nan 0.000 0.503 139 S N -1.150 114.527 115.700 -0.037 0.000 2.757 139 S HA 0.257 4.726 4.470 -0.000 0.000 0.285 139 S C -1.160 173.463 174.600 0.039 0.000 1.196 139 S CA -0.849 57.345 58.200 -0.011 0.000 0.856 139 S CB 1.123 64.289 63.200 -0.056 0.000 1.212 139 S HN -0.055 nan 8.310 nan 0.000 0.516 140 Y N 1.845 122.096 120.300 -0.081 0.000 2.594 140 Y HA 0.484 5.033 4.550 -0.000 0.000 0.344 140 Y C 1.406 177.249 175.900 -0.095 0.000 1.185 140 Y CA 0.656 58.713 58.100 -0.072 0.000 1.565 140 Y CB -0.426 38.001 38.460 -0.056 0.000 1.415 140 Y HN 1.436 nan 8.280 nan 0.000 0.488 141 G N 2.475 111.109 108.800 -0.278 0.000 2.195 141 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.246 141 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.246 141 G C 0.423 175.107 174.900 -0.360 0.000 0.984 141 G CA 0.023 44.955 45.100 -0.280 0.000 0.633 141 G HN 1.191 nan 8.290 nan 0.000 0.525 142 G N -1.439 107.056 108.800 -0.509 0.000 3.107 142 G HA2 0.631 4.590 3.960 -0.000 0.000 0.233 142 G HA3 0.631 4.590 3.960 -0.000 0.000 0.233 142 G C 0.056 174.415 174.900 -0.901 0.000 1.168 142 G CA 0.305 44.772 45.100 -1.055 0.000 0.801 142 G HN 0.928 nan 8.290 nan 0.000 0.605 143 K N -0.113 119.869 120.400 -0.696 0.000 3.419 143 K HA -0.152 4.168 4.320 -0.000 0.000 0.272 143 K C -0.727 175.795 176.600 -0.130 0.000 0.973 143 K CA 0.054 56.149 56.287 -0.320 0.000 0.749 143 K CB -1.242 31.158 32.500 -0.167 0.000 1.403 143 K HN 0.197 nan 8.250 nan 0.000 0.456 144 F N 0.495 120.401 119.950 -0.073 0.000 2.378 144 F HA 0.359 4.885 4.527 -0.000 0.000 0.319 144 F C 1.001 176.781 175.800 -0.032 0.000 1.155 144 F CA -0.994 56.965 58.000 -0.067 0.000 1.157 144 F CB 0.524 39.469 39.000 -0.092 0.000 1.252 144 F HN 0.060 nan 8.300 nan 0.000 0.550 145 D N 0.012 120.534 120.400 0.204 0.000 2.863 145 D HA 0.204 4.844 4.640 -0.000 0.000 0.245 145 D C 0.831 177.183 176.300 0.086 0.000 1.211 145 D CA -0.630 53.439 54.000 0.115 0.000 0.888 145 D CB 1.353 42.209 40.800 0.093 0.000 1.483 145 D HN 0.581 nan 8.370 nan 0.000 0.533 146 R N 2.074 122.617 120.500 0.071 0.000 2.127 146 R HA -0.139 4.201 4.340 -0.000 0.000 0.238 146 R C 1.143 177.469 176.300 0.044 0.000 1.134 146 R CA 2.041 58.170 56.100 0.049 0.000 0.975 146 R CB -0.386 29.942 30.300 0.046 0.000 0.865 146 R HN 0.320 nan 8.270 nan 0.000 0.447 147 S N -0.139 115.596 115.700 0.057 0.000 2.481 147 S HA -0.059 4.411 4.470 -0.000 0.000 0.231 147 S C 1.487 176.141 174.600 0.091 0.000 0.996 147 S CA 0.541 58.779 58.200 0.064 0.000 0.942 147 S CB 0.157 63.395 63.200 0.063 0.000 0.768 147 S HN 0.560 nan 8.310 nan 0.000 0.520 148 Q N 1.681 121.545 119.800 0.106 0.000 2.247 148 Q HA 0.228 4.567 4.340 -0.000 0.000 0.211 148 Q C 0.191 176.258 176.000 0.112 0.000 0.861 148 Q CA -0.038 55.856 55.803 0.152 0.000 0.949 148 Q CB 0.748 29.612 28.738 0.211 0.000 1.115 148 Q HN 0.701 nan 8.270 nan 0.000 0.507 149 S N 0.148 115.879 115.700 0.051 0.000 2.576 149 S HA 0.222 4.692 4.470 -0.000 0.000 0.276 149 S C -0.431 174.167 174.600 -0.004 0.000 1.339 149 S CA -0.669 57.522 58.200 -0.015 0.000 1.039 149 S CB 0.556 63.726 63.200 -0.050 0.000 0.902 149 S HN 0.225 nan 8.310 nan 0.000 0.516 150 F N 3.637 123.429 119.950 -0.264 0.000 2.405 150 F HA 0.576 5.103 4.527 -0.000 0.000 0.355 150 F C -0.341 175.271 175.800 -0.313 0.000 1.121 150 F CA -0.992 56.782 58.000 -0.378 0.000 1.112 150 F CB 1.260 40.005 39.000 -0.425 0.000 1.126 150 F HN 0.595 nan 8.300 nan 0.000 0.481 151 V N 7.539 126.938 119.914 -0.858 0.000 2.407 151 V HA 0.979 5.099 4.120 -0.000 0.000 0.291 151 V C -0.382 175.071 176.094 -1.069 0.000 1.018 151 V CA 0.652 62.551 62.300 -0.668 0.000 0.842 151 V CB 0.547 32.179 31.823 -0.320 0.000 0.996 151 V HN 1.271 nan 8.190 nan 0.000 0.426 152 G N 5.407 113.685 108.800 -0.870 0.000 2.373 152 G HA2 0.212 4.171 3.960 -0.000 0.000 0.250 152 G HA3 0.212 4.171 3.960 -0.000 0.000 0.250 152 G C -1.310 173.522 174.900 -0.114 0.000 1.304 152 G CA -0.436 44.253 45.100 -0.685 0.000 0.948 152 G HN 0.759 nan 8.290 nan 0.000 0.474 153 E N -0.502 119.829 120.200 0.218 0.000 2.199 153 E HA 0.641 4.991 4.350 -0.000 0.000 0.265 153 E C -1.249 175.883 176.600 0.887 0.000 0.882 153 E CA -0.548 56.211 56.400 0.598 0.000 0.759 153 E CB 2.937 33.014 29.700 0.628 0.000 1.148 153 E HN 0.412 nan 8.360 nan 0.000 0.412 154 I N 1.924 123.000 120.570 0.843 0.000 2.465 154 I HA 0.602 4.772 4.170 -0.000 0.000 0.291 154 I C -0.213 176.144 176.117 0.401 0.000 1.014 154 I CA -0.104 61.589 61.300 0.655 0.000 1.093 154 I CB 1.583 39.926 38.000 0.571 0.000 1.267 154 I HN 0.625 nan 8.210 nan 0.000 0.431 155 G N 3.079 111.951 108.800 0.119 0.000 2.708 155 G HA2 0.365 4.325 3.960 -0.000 0.000 0.289 155 G HA3 0.365 4.325 3.960 -0.000 0.000 0.289 155 G C -1.031 173.347 174.900 -0.869 0.000 1.416 155 G CA -0.510 44.278 45.100 -0.520 0.000 0.829 155 G HN 0.487 nan 8.290 nan 0.000 0.480 156 D N -1.239 118.163 120.400 -1.663 0.000 2.708 156 D HA -0.160 4.480 4.640 -0.000 0.000 0.236 156 D C 0.267 176.184 176.300 -0.639 0.000 1.146 156 D CA 0.793 54.157 54.000 -1.061 0.000 0.662 156 D CB -0.696 39.991 40.800 -0.189 0.000 1.059 156 D HN 0.356 nan 8.370 nan 0.000 0.428 157 L N 0.847 121.506 121.223 -0.941 0.000 2.369 157 L HA 0.201 4.541 4.340 -0.000 0.000 0.279 157 L C -0.464 176.198 176.870 -0.346 0.000 1.108 157 L CA -0.001 54.702 54.840 -0.228 0.000 0.852 157 L CB 0.147 42.245 42.059 0.065 0.000 1.169 157 L HN -0.043 nan 8.230 nan 0.000 0.452 158 Y N 4.953 125.286 120.300 0.056 0.000 2.442 158 Y HA 0.575 5.125 4.550 -0.000 0.000 0.344 158 Y C -0.138 175.605 175.900 -0.262 0.000 0.976 158 Y CA -0.730 57.233 58.100 -0.228 0.000 1.040 158 Y CB 2.004 40.140 38.460 -0.540 0.000 1.228 158 Y HN 0.436 nan 8.280 nan 0.000 0.451 159 M N 3.824 123.307 119.600 -0.195 0.000 2.267 159 M HA 0.426 4.906 4.480 -0.000 0.000 0.289 159 M C -2.072 174.221 176.300 -0.012 0.000 1.043 159 M CA -0.324 55.007 55.300 0.052 0.000 0.928 159 M CB 1.889 34.580 32.600 0.152 0.000 1.613 159 M HN 0.725 nan 8.290 nan 0.000 0.450 160 W N 2.539 123.977 121.300 0.229 0.000 2.719 160 W HA 0.295 4.955 4.660 -0.000 0.000 0.352 160 W C 0.275 176.923 176.519 0.216 0.000 1.085 160 W CA -0.393 57.066 57.345 0.190 0.000 1.187 160 W CB 1.426 30.964 29.460 0.131 0.000 1.417 160 W HN 0.665 nan 8.180 nan 0.000 0.557 161 D N -0.352 120.310 120.400 0.436 0.000 2.358 161 D HA 0.003 4.642 4.640 -0.000 0.000 0.224 161 D C 0.237 176.683 176.300 0.244 0.000 1.123 161 D CA 0.121 54.319 54.000 0.330 0.000 0.833 161 D CB 0.044 41.001 40.800 0.262 0.000 0.946 161 D HN 0.145 nan 8.370 nan 0.000 0.505 162 S N -1.369 114.461 115.700 0.217 0.000 2.661 162 S HA 0.580 5.050 4.470 -0.000 0.000 0.285 162 S C -0.574 174.016 174.600 -0.016 0.000 1.138 162 S CA -0.889 57.354 58.200 0.073 0.000 0.855 162 S CB 1.841 65.063 63.200 0.036 0.000 1.136 162 S HN -0.093 nan 8.310 nan 0.000 0.484 163 V N 2.333 122.188 119.914 -0.100 0.000 2.389 163 V HA 0.316 4.435 4.120 -0.000 0.000 0.264 163 V C -0.398 175.574 176.094 -0.204 0.000 1.049 163 V CA -0.531 61.670 62.300 -0.165 0.000 0.932 163 V CB 0.251 31.973 31.823 -0.169 0.000 1.011 163 V HN 0.719 nan 8.190 nan 0.000 0.475 164 L N 9.735 130.782 121.223 -0.293 0.000 2.367 164 L HA 0.383 4.723 4.340 -0.000 0.000 0.275 164 L C -1.560 175.112 176.870 -0.330 0.000 1.129 164 L CA -1.070 53.529 54.840 -0.401 0.000 0.839 164 L CB 0.589 42.271 42.059 -0.629 0.000 1.133 164 L HN 0.464 nan 8.230 nan 0.000 0.453 165 P HA 0.163 nan 4.420 nan 0.000 0.274 165 P C -2.221 174.881 177.300 -0.329 0.000 1.237 165 P CA -1.336 61.627 63.100 -0.228 0.000 0.793 165 P CB 0.158 31.754 31.700 -0.174 0.000 0.977 166 P HA -0.242 nan 4.420 nan 0.000 0.218 166 P C 1.365 178.413 177.300 -0.421 0.000 1.154 166 P CA 1.919 64.742 63.100 -0.461 0.000 0.872 166 P CB -0.105 31.543 31.700 -0.086 0.000 0.790 167 E N -0.371 119.680 120.200 -0.249 0.000 2.110 167 E HA -0.205 4.144 4.350 -0.000 0.000 0.193 167 E C 1.704 178.175 176.600 -0.216 0.000 0.988 167 E CA 1.114 57.404 56.400 -0.184 0.000 0.804 167 E CB -0.895 28.728 29.700 -0.129 0.000 0.745 167 E HN 0.179 nan 8.360 nan 0.000 0.458 168 N N 0.601 119.131 118.700 -0.282 0.000 2.300 168 N HA 0.035 4.775 4.740 -0.000 0.000 0.179 168 N C 1.810 177.106 175.510 -0.357 0.000 1.016 168 N CA 0.689 53.552 53.050 -0.311 0.000 0.876 168 N CB -0.023 38.239 38.487 -0.375 0.000 0.979 168 N HN 0.244 nan 8.380 nan 0.000 0.432 169 I N 0.544 120.837 120.570 -0.462 0.000 2.315 169 I HA -0.161 4.009 4.170 -0.000 0.000 0.248 169 I C 1.762 177.729 176.117 -0.249 0.000 1.117 169 I CA 0.768 61.783 61.300 -0.475 0.000 1.404 169 I CB -0.077 37.344 38.000 -0.965 0.000 1.071 169 I HN 0.037 nan 8.210 nan 0.000 0.419 170 L N -0.607 120.474 121.223 -0.237 0.000 2.217 170 L HA -0.112 4.228 4.340 -0.000 0.000 0.211 170 L C 2.506 179.353 176.870 -0.039 0.000 1.107 170 L CA 0.754 55.568 54.840 -0.043 0.000 0.783 170 L CB -0.513 41.529 42.059 -0.030 0.000 0.919 170 L HN 0.132 nan 8.230 nan 0.000 0.442 171 S N 0.009 115.645 115.700 -0.107 0.000 2.406 171 S HA -0.073 4.397 4.470 -0.000 0.000 0.228 171 S C 2.204 176.738 174.600 -0.110 0.000 1.020 171 S CA 1.083 59.219 58.200 -0.106 0.000 0.965 171 S CB -0.080 63.052 63.200 -0.113 0.000 0.798 171 S HN 0.487 nan 8.310 nan 0.000 0.488 172 A N 0.380 123.145 122.820 -0.092 0.000 1.897 172 A HA -0.053 4.267 4.320 -0.000 0.000 0.215 172 A C 1.942 179.374 177.584 -0.253 0.000 1.181 172 A CA 1.231 53.236 52.037 -0.054 0.000 0.620 172 A CB -0.849 18.231 19.000 0.133 0.000 0.821 172 A HN 0.556 nan 8.150 nan 0.000 0.443 173 Y N 0.767 120.809 120.300 -0.429 0.000 2.181 173 Y HA -0.183 4.367 4.550 -0.000 0.000 0.288 173 Y C 2.219 177.928 175.900 -0.318 0.000 1.146 173 Y CA 2.146 59.903 58.100 -0.571 0.000 1.164 173 Y CB -0.558 37.779 38.460 -0.205 0.000 0.982 173 Y HN 0.436 nan 8.280 nan 0.000 0.515 174 Q N -0.524 119.060 119.800 -0.360 0.000 2.436 174 Q HA 0.123 4.463 4.340 -0.000 0.000 0.209 174 Q C 1.371 177.219 176.000 -0.253 0.000 0.965 174 Q CA 0.794 56.389 55.803 -0.346 0.000 0.910 174 Q CB -0.021 28.594 28.738 -0.204 0.000 0.980 174 Q HN 0.700 nan 8.270 nan 0.000 0.491 175 G N 0.977 109.644 108.800 -0.222 0.000 2.131 175 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.223 175 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.223 175 G C 0.304 175.145 174.900 -0.098 0.000 0.990 175 G CA 0.372 45.385 45.100 -0.145 0.000 0.671 175 G HN 0.366 nan 8.290 nan 0.000 0.521 176 T N -0.697 113.792 114.554 -0.109 0.000 3.466 176 T HA 0.633 4.983 4.350 -0.000 0.000 0.297 176 T C -2.022 172.616 174.700 -0.103 0.000 1.640 176 T CA -1.052 60.995 62.100 -0.087 0.000 1.631 176 T CB 2.466 71.292 68.868 -0.069 0.000 0.928 176 T HN 0.273 nan 8.240 nan 0.000 0.688 177 P HA 0.308 nan 4.420 nan 0.000 0.276 177 P C 0.061 177.334 177.300 -0.045 0.000 1.244 177 P CA -0.743 62.281 63.100 -0.126 0.000 0.801 177 P CB 1.013 32.522 31.700 -0.318 0.000 1.006 178 L N 2.594 123.872 121.223 0.092 0.000 2.452 178 L HA 0.212 4.552 4.340 -0.000 0.000 0.267 178 L C -1.663 175.387 176.870 0.300 0.000 1.188 178 L CA -1.492 53.438 54.840 0.150 0.000 0.821 178 L CB -0.662 41.453 42.059 0.094 0.000 1.102 178 L HN 0.325 nan 8.230 nan 0.000 0.470 179 P HA 0.021 nan 4.420 nan 0.000 0.260 179 P C -0.878 176.559 177.300 0.229 0.000 1.185 179 P CA -0.083 63.128 63.100 0.186 0.000 0.763 179 P CB 0.356 32.140 31.700 0.139 0.000 0.776 180 A N 3.994 126.785 122.820 -0.048 0.000 2.292 180 A HA 0.329 4.649 4.320 -0.000 0.000 0.319 180 A C 1.141 178.652 177.584 -0.121 0.000 1.206 180 A CA -0.640 51.119 52.037 -0.463 0.000 0.835 180 A CB 0.291 18.753 19.000 -0.896 0.000 1.164 180 A HN 0.570 nan 8.150 nan 0.000 0.505 181 N N 2.602 121.278 118.700 -0.041 0.000 2.388 181 N HA 0.013 4.752 4.740 -0.000 0.000 0.176 181 N C 0.834 176.397 175.510 0.089 0.000 1.062 181 N CA 0.899 53.991 53.050 0.070 0.000 0.895 181 N CB -0.299 38.266 38.487 0.130 0.000 1.018 181 N HN 0.580 nan 8.380 nan 0.000 0.456 182 I N -0.755 119.866 120.570 0.086 0.000 2.364 182 I HA 0.143 4.313 4.170 -0.000 0.000 0.241 182 I C 0.056 176.241 176.117 0.114 0.000 1.082 182 I CA 0.467 61.848 61.300 0.134 0.000 1.401 182 I CB 0.111 38.230 38.000 0.197 0.000 1.126 182 I HN -0.027 nan 8.210 nan 0.000 0.429 183 L N 0.367 121.633 121.223 0.071 0.000 2.408 183 L HA 0.407 4.747 4.340 -0.000 0.000 0.268 183 L C -1.456 175.416 176.870 0.004 0.000 0.986 183 L CA -0.316 54.568 54.840 0.073 0.000 0.820 183 L CB 2.032 44.174 42.059 0.139 0.000 1.303 183 L HN -0.037 nan 8.230 nan 0.000 0.411 184 D N 1.420 121.842 120.400 0.036 0.000 2.863 184 D HA 0.131 4.770 4.640 -0.000 0.000 0.245 184 D C -0.016 176.269 176.300 -0.025 0.000 1.211 184 D CA -0.469 53.561 54.000 0.051 0.000 0.888 184 D CB 1.231 42.111 40.800 0.134 0.000 1.483 184 D HN 0.539 nan 8.370 nan 0.000 0.533 185 W N 3.454 124.393 121.300 -0.601 0.000 2.595 185 W HA -0.059 4.601 4.660 -0.000 0.000 0.257 185 W C 0.664 177.072 176.519 -0.185 0.000 1.267 185 W CA 0.618 57.663 57.345 -0.501 0.000 1.300 185 W CB 0.493 29.433 29.460 -0.867 0.000 1.120 185 W HN 0.595 nan 8.180 nan 0.000 0.618 186 Q N -0.420 119.433 119.800 0.089 0.000 2.424 186 Q HA 0.085 4.425 4.340 -0.000 0.000 0.204 186 Q C 0.673 176.699 176.000 0.043 0.000 0.933 186 Q CA 0.659 56.514 55.803 0.086 0.000 0.929 186 Q CB 0.458 29.313 28.738 0.195 0.000 1.037 186 Q HN 0.092 nan 8.270 nan 0.000 0.511 187 A N 0.852 123.708 122.820 0.060 0.000 3.448 187 A HA 0.315 4.634 4.320 -0.000 0.000 0.232 187 A C -1.082 176.595 177.584 0.155 0.000 1.018 187 A CA -0.477 51.642 52.037 0.137 0.000 0.996 187 A CB 0.131 19.229 19.000 0.164 0.000 1.283 187 A HN 0.173 nan 8.150 nan 0.000 0.586 188 L N 1.055 122.282 121.223 0.006 0.000 2.290 188 L HA 0.446 4.785 4.340 -0.000 0.000 0.284 188 L C -0.062 176.773 176.870 -0.059 0.000 1.078 188 L CA -0.080 54.742 54.840 -0.030 0.000 0.815 188 L CB 0.843 42.827 42.059 -0.124 0.000 1.162 188 L HN 0.468 nan 8.230 nan 0.000 0.435 189 N N 3.989 122.555 118.700 -0.224 0.000 2.501 189 N HA 0.292 5.032 4.740 -0.000 0.000 0.245 189 N C -1.336 174.149 175.510 -0.042 0.000 0.974 189 N CA -0.301 52.551 53.050 -0.330 0.000 0.941 189 N CB 0.361 38.470 38.487 -0.631 0.000 1.122 189 N HN 0.439 nan 8.380 nan 0.000 0.507 190 Y N 0.176 120.409 120.300 -0.112 0.000 2.662 190 Y HA 0.753 5.303 4.550 -0.000 0.000 0.335 190 Y C -0.672 175.181 175.900 -0.080 0.000 1.066 190 Y CA -1.288 56.775 58.100 -0.061 0.000 1.116 190 Y CB 1.200 39.687 38.460 0.044 0.000 1.308 190 Y HN 0.312 nan 8.280 nan 0.000 0.502 191 E N 1.511 121.691 120.200 -0.032 0.000 2.274 191 E HA 0.468 4.817 4.350 -0.000 0.000 0.269 191 E C -1.846 174.719 176.600 -0.058 0.000 0.891 191 E CA -0.536 55.797 56.400 -0.112 0.000 0.784 191 E CB 1.684 31.322 29.700 -0.104 0.000 1.225 191 E HN 0.753 nan 8.360 nan 0.000 0.412 192 I N 4.178 124.718 120.570 -0.050 0.000 2.353 192 I HA 0.312 4.481 4.170 -0.000 0.000 0.293 192 I C 1.208 177.241 176.117 -0.140 0.000 0.992 192 I CA -0.470 60.775 61.300 -0.093 0.000 1.268 192 I CB 1.085 39.084 38.000 -0.002 0.000 1.387 192 I HN 0.449 nan 8.210 nan 0.000 0.478 193 R N 3.768 124.124 120.500 -0.239 0.000 2.373 193 R HA 0.316 4.656 4.340 -0.000 0.000 0.221 193 R C 0.581 176.838 176.300 -0.073 0.000 0.893 193 R CA 0.050 56.021 56.100 -0.216 0.000 1.049 193 R CB 1.229 31.259 30.300 -0.451 0.000 1.119 193 R HN 0.861 nan 8.270 nan 0.000 0.535 194 G N -0.617 108.168 108.800 -0.026 0.000 3.265 194 G HA2 0.034 3.994 3.960 -0.000 0.000 0.171 194 G HA3 0.034 3.994 3.960 -0.000 0.000 0.171 194 G C -1.538 173.440 174.900 0.130 0.000 1.110 194 G CA -0.291 44.854 45.100 0.075 0.000 0.855 194 G HN 0.079 nan 8.290 nan 0.000 0.658 195 Y N 1.470 121.774 120.300 0.006 0.000 2.691 195 Y HA 0.603 5.153 4.550 -0.000 0.000 0.338 195 Y C -0.379 175.500 175.900 -0.034 0.000 1.148 195 Y CA -1.683 56.414 58.100 -0.006 0.000 1.430 195 Y CB 0.381 38.847 38.460 0.010 0.000 1.303 195 Y HN 0.320 nan 8.280 nan 0.000 0.499 196 V N 7.734 127.572 119.914 -0.126 0.000 2.567 196 V HA 0.536 4.656 4.120 -0.000 0.000 0.298 196 V C -1.589 174.381 176.094 -0.207 0.000 1.047 196 V CA -0.705 61.385 62.300 -0.350 0.000 0.880 196 V CB 1.237 32.676 31.823 -0.640 0.000 1.009 196 V HN 0.436 nan 8.190 nan 0.000 0.429 197 I N 7.083 127.511 120.570 -0.236 0.000 2.460 197 I HA 0.505 4.675 4.170 -0.000 0.000 0.298 197 I C 0.083 176.178 176.117 -0.037 0.000 0.989 197 I CA -0.697 60.547 61.300 -0.093 0.000 1.173 197 I CB 1.837 39.776 38.000 -0.102 0.000 1.338 197 I HN 0.527 nan 8.210 nan 0.000 0.456 198 I N 6.034 126.606 120.570 0.004 0.000 2.315 198 I HA 0.300 4.470 4.170 -0.000 0.000 0.291 198 I C 0.260 176.362 176.117 -0.025 0.000 1.006 198 I CA -0.335 60.947 61.300 -0.029 0.000 1.265 198 I CB 0.607 38.565 38.000 -0.070 0.000 1.387 198 I HN 0.339 nan 8.210 nan 0.000 0.475 199 K N 6.478 126.866 120.400 -0.020 0.000 2.482 199 K HA 0.576 4.895 4.320 -0.000 0.000 0.257 199 K C -2.699 173.898 176.600 -0.005 0.000 0.969 199 K CA -2.104 54.185 56.287 0.003 0.000 0.842 199 K CB 2.179 34.701 32.500 0.035 0.000 1.359 199 K HN 0.065 nan 8.250 nan 0.000 0.441 200 P HA 0.098 nan 4.420 nan 0.000 0.271 200 P C -0.546 176.726 177.300 -0.046 0.000 1.218 200 P CA -0.594 62.490 63.100 -0.026 0.000 0.780 200 P CB 0.409 32.099 31.700 -0.018 0.000 0.901 201 L N 5.223 126.370 121.223 -0.126 0.000 2.433 201 L HA 0.073 4.413 4.340 -0.000 0.000 0.284 201 L C 0.734 177.433 176.870 -0.286 0.000 1.120 201 L CA 0.408 55.048 54.840 -0.332 0.000 0.879 201 L CB -0.358 41.454 42.059 -0.411 0.000 1.232 201 L HN 0.239 nan 8.230 nan 0.000 0.454 202 V N 3.235 123.022 119.914 -0.211 0.000 3.660 202 V HA 0.107 4.227 4.120 -0.000 0.000 0.276 202 V C 1.024 177.157 176.094 0.066 0.000 1.317 202 V CA 0.322 62.609 62.300 -0.021 0.000 1.097 202 V CB -0.483 31.402 31.823 0.104 0.000 0.863 202 V HN 0.904 nan 8.190 nan 0.000 0.438 203 W N -0.669 120.650 121.300 0.031 0.000 3.239 203 W HA 0.624 5.284 4.660 -0.001 0.000 0.368 203 W C 0.123 176.602 176.519 -0.067 0.000 1.154 203 W CA -0.367 56.956 57.345 -0.036 0.000 1.860 203 W CB -0.436 28.965 29.460 -0.100 0.000 1.094 203 W HN 0.132 nan 8.180 nan 0.000 0.643 204 V N 0.000 119.882 119.914 -0.054 0.000 2.409 204 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 204 V CA 0.000 62.267 62.300 -0.055 0.000 1.235 204 V CB 0.000 31.715 31.823 -0.180 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556