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 1gqw_1_A DATA FIRST_RESID 4 DATA SEQUENCE RLSITPLGPY IGAQISGADX XRPLSDNQFE QLYHAVLRHQ VVFLRDQAIT DATA SEQUENCE PQQQRALAQR FGELHIHPVY PHAEGVDEII VLDTHNDNPP DNDNWHTDVT DATA SEQUENCE FIETPPAGAI LAAKELPSTG GDTLWTSGIA AYEALSVPFR QLLSGLRAEH DATA SEQUENCE DFRKSFPEYK YRKTEEEHQR WREAVAKNPP LLHPVVRTHP VSGKQALFVN DATA SEQUENCE EGFTTRIVDV SEKESEALLS FLFAHITKPE FQVRWRWQPN DIAIWDNRVT DATA SEQUENCE QHYANADYLP QRRIMHRATI LGDKPFYRA 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.312 176.300 0.021 0.000 0.893 4 R CA 0.000 56.109 56.100 0.015 0.000 0.921 4 R CB 0.000 30.308 30.300 0.013 0.000 0.687 5 L N 2.489 123.726 121.223 0.022 0.000 2.357 5 L HA 0.462 4.803 4.340 0.002 0.000 0.273 5 L C 0.202 177.089 176.870 0.028 0.000 1.080 5 L CA -0.745 54.111 54.840 0.027 0.000 0.803 5 L CB 1.919 43.994 42.059 0.028 0.000 1.174 5 L HN 0.756 nan 8.230 nan 0.000 0.443 6 S N 3.170 118.888 115.700 0.030 0.000 2.400 6 S HA 0.549 5.020 4.470 0.002 0.000 0.295 6 S C -0.466 174.151 174.600 0.030 0.000 1.113 6 S CA -0.611 57.607 58.200 0.030 0.000 1.064 6 S CB -0.127 63.092 63.200 0.032 0.000 0.990 6 S HN 0.404 nan 8.310 nan 0.000 0.502 7 I N 3.522 124.110 120.570 0.030 0.000 2.389 7 I HA 0.295 4.466 4.170 0.002 0.000 0.288 7 I C -0.371 175.747 176.117 0.003 0.000 0.999 7 I CA -0.473 60.841 61.300 0.023 0.000 1.129 7 I CB 1.957 39.992 38.000 0.058 0.000 1.288 7 I HN 0.535 nan 8.210 nan 0.000 0.444 8 T N 7.000 121.542 114.554 -0.020 0.000 2.809 8 T HA 0.341 4.692 4.350 0.002 0.000 0.296 8 T C -2.540 172.102 174.700 -0.098 0.000 1.015 8 T CA -1.491 60.591 62.100 -0.030 0.000 0.954 8 T CB 1.214 70.087 68.868 0.007 0.000 0.950 8 T HN 0.340 nan 8.240 nan 0.000 0.450 9 P HA 0.205 nan 4.420 nan 0.000 0.271 9 P C 0.423 177.656 177.300 -0.112 0.000 1.226 9 P CA -0.360 62.580 63.100 -0.267 0.000 0.765 9 P CB 1.057 32.641 31.700 -0.194 0.000 0.835 10 L N 1.761 122.937 121.223 -0.078 0.000 2.554 10 L HA 0.262 4.603 4.340 0.002 0.000 0.226 10 L C 1.336 178.203 176.870 -0.005 0.000 1.137 10 L CA 0.557 55.400 54.840 0.005 0.000 0.863 10 L CB -0.409 41.702 42.059 0.087 0.000 0.985 10 L HN 0.588 nan 8.230 nan 0.000 0.451 11 G N -1.270 107.513 108.800 -0.028 0.000 2.451 11 G HA2 0.238 4.199 3.960 0.002 0.000 0.292 11 G HA3 0.238 4.199 3.960 0.002 0.000 0.292 11 G C -2.440 172.404 174.900 -0.094 0.000 1.427 11 G CA -0.362 44.700 45.100 -0.062 0.000 0.792 11 G HN -0.301 nan 8.290 nan 0.000 0.498 12 P HA -0.040 nan 4.420 nan 0.000 0.218 12 P C 0.072 177.306 177.300 -0.111 0.000 1.149 12 P CA 1.399 64.331 63.100 -0.280 0.000 0.817 12 P CB 0.140 31.496 31.700 -0.573 0.000 0.785 13 Y N -0.879 119.489 120.300 0.114 0.000 3.263 13 Y HA 0.347 4.898 4.550 0.002 0.000 0.347 13 Y C 1.537 177.524 175.900 0.145 0.000 1.338 13 Y CA -2.666 55.510 58.100 0.125 0.000 0.884 13 Y CB -1.278 37.260 38.460 0.129 0.000 1.199 13 Y HN -0.314 nan 8.280 nan 0.000 0.852 14 I N 1.106 121.886 120.570 0.350 0.000 3.173 14 I HA 0.167 4.338 4.170 0.002 0.000 0.323 14 I C 0.406 176.640 176.117 0.195 0.000 1.194 14 I CA 1.819 63.268 61.300 0.247 0.000 1.464 14 I CB -0.344 37.804 38.000 0.248 0.000 1.295 14 I HN 0.745 nan 8.210 nan 0.000 0.556 15 G N 4.103 112.990 108.800 0.146 0.000 2.788 15 G HA2 0.457 4.418 3.960 0.002 0.000 0.686 15 G HA3 0.457 4.418 3.960 0.002 0.000 0.686 15 G C -0.959 173.901 174.900 -0.067 0.000 1.147 15 G CA -0.360 44.796 45.100 0.093 0.000 0.755 15 G HN 1.872 nan 8.290 nan 0.000 0.634 16 A N 1.379 124.158 122.820 -0.068 0.000 2.569 16 A HA 0.855 5.176 4.320 0.002 0.000 0.292 16 A C -0.735 176.831 177.584 -0.029 0.000 1.032 16 A CA 0.374 52.304 52.037 -0.178 0.000 0.669 16 A CB 1.425 20.095 19.000 -0.550 0.000 1.290 16 A HN 1.501 nan 8.150 nan 0.000 0.422 17 Q N 0.399 120.197 119.800 -0.002 0.000 2.375 17 Q HA 0.795 5.136 4.340 0.002 0.000 0.271 17 Q C -1.346 174.667 176.000 0.022 0.000 1.074 17 Q CA -0.661 55.173 55.803 0.051 0.000 0.808 17 Q CB 1.612 30.450 28.738 0.166 0.000 1.327 17 Q HN 0.731 nan 8.270 nan 0.000 0.441 18 I N -0.162 120.421 120.570 0.022 0.000 3.145 18 I HA 0.539 4.710 4.170 0.002 0.000 0.313 18 I C -0.688 175.457 176.117 0.048 0.000 1.122 18 I CA -1.102 60.214 61.300 0.027 0.000 0.987 18 I CB 2.556 40.561 38.000 0.008 0.000 1.236 18 I HN 0.396 nan 8.210 nan 0.000 0.453 19 S N 1.172 116.899 115.700 0.045 0.000 2.524 19 S HA 0.564 5.035 4.470 0.002 0.000 0.227 19 S C 0.155 174.783 174.600 0.046 0.000 1.304 19 S CA -0.604 57.627 58.200 0.052 0.000 1.185 19 S CB 1.334 64.564 63.200 0.050 0.000 1.104 19 S HN 0.977 nan 8.310 nan 0.000 0.475 20 G N 1.628 110.457 108.800 0.050 0.000 2.930 20 G HA2 0.683 4.644 3.960 0.002 0.000 0.209 20 G HA3 0.683 4.644 3.960 0.002 0.000 0.209 20 G C 0.261 175.193 174.900 0.053 0.000 2.018 20 G CA 0.037 45.166 45.100 0.050 0.000 0.751 20 G HN 1.085 nan 8.290 nan 0.000 0.770 21 A N -0.424 122.432 122.820 0.060 0.000 2.372 21 A HA 0.325 4.646 4.320 0.002 0.000 0.212 21 A C -0.197 177.426 177.584 0.065 0.000 2.259 21 A CA 0.179 52.252 52.037 0.059 0.000 1.442 21 A CB -0.676 18.354 19.000 0.051 0.000 0.810 21 A HN 0.316 nan 8.150 nan 0.000 0.515 26 P HA 0.266 nan 4.420 nan 0.000 0.268 26 P C -0.397 176.934 177.300 0.052 0.000 1.208 26 P CA -0.321 62.807 63.100 0.046 0.000 0.777 26 P CB 0.659 32.371 31.700 0.021 0.000 0.875 27 L N 1.399 122.665 121.223 0.072 0.000 2.350 27 L HA 0.165 4.506 4.340 0.002 0.000 0.275 27 L C 1.155 178.059 176.870 0.057 0.000 1.099 27 L CA -0.614 54.279 54.840 0.088 0.000 0.808 27 L CB 0.939 43.099 42.059 0.169 0.000 1.149 27 L HN 0.479 nan 8.230 nan 0.000 0.442 28 S N 0.150 115.882 115.700 0.054 0.000 2.429 28 S HA 0.041 4.512 4.470 0.002 0.000 0.292 28 S C 0.568 175.194 174.600 0.043 0.000 1.183 28 S CA -0.729 57.489 58.200 0.031 0.000 1.088 28 S CB 0.569 63.785 63.200 0.027 0.000 1.018 28 S HN 0.690 nan 8.310 nan 0.000 0.511 29 D N 3.436 123.841 120.400 0.009 0.000 4.742 29 D HA -0.373 4.268 4.640 0.002 0.000 0.284 29 D C 1.801 178.141 176.300 0.066 0.000 1.470 29 D CA 2.333 56.335 54.000 0.004 0.000 0.932 29 D CB -0.405 40.374 40.800 -0.034 0.000 0.901 29 D HN 0.774 nan 8.370 nan 0.000 0.689 30 N N 0.395 119.118 118.700 0.038 0.000 2.137 30 N HA -0.244 4.497 4.740 0.002 0.000 0.190 30 N C 1.568 177.109 175.510 0.051 0.000 1.017 30 N CA 1.677 54.747 53.050 0.033 0.000 0.859 30 N CB -0.051 38.444 38.487 0.014 0.000 1.002 30 N HN 0.468 nan 8.380 nan 0.000 0.428 31 Q N -0.681 119.162 119.800 0.072 0.000 2.008 31 Q HA -0.077 4.264 4.340 0.002 0.000 0.196 31 Q C 1.908 177.966 176.000 0.098 0.000 0.973 31 Q CA 1.050 56.895 55.803 0.071 0.000 0.826 31 Q CB -0.371 28.410 28.738 0.071 0.000 0.894 31 Q HN 0.370 nan 8.270 nan 0.000 0.439 32 F N 2.336 122.279 119.950 -0.012 0.000 2.214 32 F HA -0.274 4.254 4.527 0.002 0.000 0.302 32 F C 1.936 177.737 175.800 0.002 0.000 1.063 32 F CA 1.313 59.292 58.000 -0.035 0.000 1.319 32 F CB 0.133 39.063 39.000 -0.116 0.000 1.046 32 F HN 0.053 nan 8.300 nan 0.000 0.505 33 E N 0.143 120.461 120.200 0.196 0.000 2.107 33 E HA -0.171 4.180 4.350 0.002 0.000 0.191 33 E C 2.202 178.861 176.600 0.099 0.000 0.982 33 E CA 1.145 57.643 56.400 0.164 0.000 0.809 33 E CB -0.336 29.414 29.700 0.083 0.000 0.756 33 E HN 0.632 nan 8.360 nan 0.000 0.459 34 Q N 0.245 120.061 119.800 0.027 0.000 2.079 34 Q HA -0.131 4.210 4.340 0.002 0.000 0.200 34 Q C 2.314 178.332 176.000 0.030 0.000 0.974 34 Q CA 0.898 56.709 55.803 0.015 0.000 0.840 34 Q CB -0.163 28.580 28.738 0.007 0.000 0.898 34 Q HN 0.121 nan 8.270 nan 0.000 0.430 35 L N -0.106 121.101 121.223 -0.027 0.000 1.994 35 L HA -0.224 4.117 4.340 0.002 0.000 0.208 35 L C 2.239 179.068 176.870 -0.068 0.000 1.071 35 L CA 1.830 56.630 54.840 -0.066 0.000 0.745 35 L CB -0.832 41.149 42.059 -0.131 0.000 0.892 35 L HN 0.180 nan 8.230 nan 0.000 0.431 36 Y N 0.132 120.258 120.300 -0.291 0.000 2.053 36 Y HA -0.348 4.203 4.550 0.002 0.000 0.277 36 Y C 2.724 178.586 175.900 -0.063 0.000 1.159 36 Y CA 2.449 60.426 58.100 -0.204 0.000 1.125 36 Y CB -0.672 37.627 38.460 -0.269 0.000 0.969 36 Y HN 0.394 nan 8.280 nan 0.000 0.492 37 H N -0.817 118.217 119.070 -0.061 0.000 2.518 37 H HA -0.068 4.489 4.556 0.002 0.000 0.289 37 H C 2.076 177.297 175.328 -0.178 0.000 1.051 37 H CA 0.586 56.558 56.048 -0.126 0.000 1.280 37 H CB 0.001 29.753 29.762 -0.017 0.000 1.380 37 H HN 0.533 nan 8.280 nan 0.000 0.566 38 A N 0.564 123.364 122.820 -0.034 0.000 1.861 38 A HA -0.040 4.281 4.320 0.002 0.000 0.212 38 A C 2.436 179.958 177.584 -0.103 0.000 1.199 38 A CA 0.630 52.646 52.037 -0.035 0.000 0.613 38 A CB -0.601 18.416 19.000 0.029 0.000 0.846 38 A HN 0.177 nan 8.150 nan 0.000 0.446 39 V N -0.107 119.719 119.914 -0.147 0.000 3.330 39 V HA -0.122 3.999 4.120 0.002 0.000 0.273 39 V C 1.977 177.928 176.094 -0.239 0.000 1.179 39 V CA 1.445 63.635 62.300 -0.184 0.000 1.174 39 V CB -0.488 31.222 31.823 -0.187 0.000 0.794 39 V HN 0.464 nan 8.190 nan 0.000 0.527 40 L N -0.983 120.057 121.223 -0.306 0.000 2.547 40 L HA 0.255 4.596 4.340 0.002 0.000 0.218 40 L C 2.331 179.045 176.870 -0.260 0.000 1.048 40 L CA 1.145 55.789 54.840 -0.327 0.000 0.859 40 L CB -0.303 41.444 42.059 -0.519 0.000 1.128 40 L HN 0.094 nan 8.230 nan 0.000 0.483 41 R N -1.178 119.126 120.500 -0.326 0.000 2.090 41 R HA -0.030 4.311 4.340 0.002 0.000 0.228 41 R C -0.191 175.829 176.300 -0.468 0.000 1.110 41 R CA 0.822 56.664 56.100 -0.430 0.000 0.973 41 R CB -0.068 29.870 30.300 -0.603 0.000 0.869 41 R HN 0.376 nan 8.270 nan 0.000 0.440 42 H N -1.056 117.989 119.070 -0.042 0.000 2.569 42 H HA 0.187 4.744 4.556 0.002 0.000 0.357 42 H C 0.051 175.346 175.328 -0.056 0.000 1.153 42 H CA -0.889 55.145 56.048 -0.024 0.000 1.193 42 H CB 1.996 31.734 29.762 -0.040 0.000 1.602 42 H HN -0.081 nan 8.280 nan 0.000 0.523 43 Q N 0.777 120.621 119.800 0.074 0.000 2.311 43 Q HA 0.100 4.441 4.340 0.002 0.000 0.203 43 Q C -0.224 175.734 176.000 -0.069 0.000 0.954 43 Q CA 0.497 56.318 55.803 0.031 0.000 0.885 43 Q CB 0.682 29.482 28.738 0.103 0.000 0.963 43 Q HN 0.368 nan 8.270 nan 0.000 0.471 44 V N -0.171 119.636 119.914 -0.178 0.000 2.876 44 V HA 0.695 4.816 4.120 0.002 0.000 0.312 44 V C -0.679 175.045 176.094 -0.618 0.000 1.085 44 V CA -1.233 60.749 62.300 -0.530 0.000 0.945 44 V CB 2.101 33.340 31.823 -0.974 0.000 1.017 44 V HN -0.054 nan 8.190 nan 0.000 0.428 45 V N -0.185 119.200 119.914 -0.881 0.000 2.876 45 V HA 0.823 4.944 4.120 0.002 0.000 0.312 45 V C -1.468 173.899 176.094 -1.212 0.000 1.085 45 V CA -0.711 61.127 62.300 -0.771 0.000 0.945 45 V CB 2.017 33.628 31.823 -0.354 0.000 1.017 45 V HN 0.607 nan 8.190 nan 0.000 0.428 46 F N 3.133 122.778 119.950 -0.508 0.000 2.529 46 F HA 0.827 5.355 4.527 0.002 0.000 0.320 46 F C -0.291 175.297 175.800 -0.355 0.000 1.118 46 F CA -0.782 56.788 58.000 -0.716 0.000 0.915 46 F CB 2.105 40.062 39.000 -1.739 0.000 1.161 46 F HN 0.377 nan 8.300 nan 0.000 0.445 47 L N 4.070 125.278 121.223 -0.025 0.000 2.386 47 L HA 0.664 5.005 4.340 0.002 0.000 0.271 47 L C -0.538 176.444 176.870 0.187 0.000 0.993 47 L CA -0.938 53.950 54.840 0.080 0.000 0.819 47 L CB 2.395 44.486 42.059 0.054 0.000 1.294 47 L HN 0.632 nan 8.230 nan 0.000 0.414 48 R N 1.328 121.955 120.500 0.211 0.000 2.828 48 R HA 0.442 4.783 4.340 0.002 0.000 0.264 48 R C -1.018 175.381 176.300 0.165 0.000 1.022 48 R CA -0.986 55.258 56.100 0.240 0.000 1.021 48 R CB 1.145 31.605 30.300 0.266 0.000 1.163 48 R HN 0.593 nan 8.270 nan 0.000 0.494 49 D N 1.730 122.222 120.400 0.153 0.000 2.828 49 D HA -0.115 4.526 4.640 0.002 0.000 0.241 49 D C -0.811 175.550 176.300 0.102 0.000 1.142 49 D CA 1.010 55.077 54.000 0.112 0.000 0.755 49 D CB -0.408 40.448 40.800 0.093 0.000 1.014 49 D HN 0.459 nan 8.370 nan 0.000 0.420 50 Q N -0.636 119.230 119.800 0.110 0.000 3.090 50 Q HA 0.478 4.819 4.340 0.002 0.000 0.241 50 Q C -0.164 175.892 176.000 0.094 0.000 0.958 50 Q CA -0.427 55.436 55.803 0.099 0.000 0.715 50 Q CB 1.460 30.263 28.738 0.108 0.000 1.298 50 Q HN 0.333 nan 8.270 nan 0.000 0.468 51 A N 3.592 126.459 122.820 0.079 0.000 3.037 51 A HA 0.360 4.681 4.320 0.002 0.000 0.272 51 A C 0.695 178.323 177.584 0.073 0.000 1.723 51 A CA -0.289 51.791 52.037 0.071 0.000 1.413 51 A CB -0.977 18.059 19.000 0.059 0.000 1.112 51 A HN 0.705 nan 8.150 nan 0.000 0.606 52 I N -1.006 119.615 120.570 0.085 0.000 3.156 52 I HA 0.686 4.857 4.170 0.002 0.000 0.306 52 I C 0.517 176.693 176.117 0.098 0.000 1.048 52 I CA -0.520 60.832 61.300 0.088 0.000 1.207 52 I CB 1.163 39.220 38.000 0.095 0.000 1.456 52 I HN 0.323 nan 8.210 nan 0.000 0.616 53 T N -1.009 113.598 114.554 0.089 0.000 2.940 53 T HA 0.512 4.863 4.350 0.002 0.000 0.288 53 T C -2.098 172.648 174.700 0.077 0.000 1.033 53 T CA -1.895 60.258 62.100 0.088 0.000 1.033 53 T CB 1.741 70.646 68.868 0.062 0.000 1.079 53 T HN 0.415 nan 8.240 nan 0.000 0.496 54 P HA -0.132 nan 4.420 nan 0.000 0.214 54 P C 2.293 179.599 177.300 0.011 0.000 1.169 54 P CA 2.545 65.630 63.100 -0.026 0.000 0.908 54 P CB -0.332 31.301 31.700 -0.111 0.000 0.791 55 Q N 0.144 119.955 119.800 0.017 0.000 2.133 55 Q HA -0.328 4.013 4.340 0.002 0.000 0.208 55 Q C 2.202 178.225 176.000 0.039 0.000 0.991 55 Q CA 2.370 58.189 55.803 0.027 0.000 0.867 55 Q CB -1.941 26.813 28.738 0.026 0.000 0.911 55 Q HN 0.426 nan 8.270 nan 0.000 0.417 56 Q N -1.018 118.811 119.800 0.048 0.000 2.119 56 Q HA -0.171 4.170 4.340 0.002 0.000 0.201 56 Q C 2.392 178.437 176.000 0.074 0.000 0.972 56 Q CA 1.479 57.318 55.803 0.060 0.000 0.847 56 Q CB 0.045 28.821 28.738 0.064 0.000 0.903 56 Q HN 0.848 nan 8.270 nan 0.000 0.433 57 Q N 0.432 120.277 119.800 0.076 0.000 2.020 57 Q HA -0.172 4.169 4.340 0.002 0.000 0.198 57 Q C 2.122 178.173 176.000 0.086 0.000 0.974 57 Q CA 1.034 56.889 55.803 0.088 0.000 0.829 57 Q CB -0.025 28.766 28.738 0.088 0.000 0.894 57 Q HN 0.170 nan 8.270 nan 0.000 0.433 58 R N -0.079 120.461 120.500 0.066 0.000 2.139 58 R HA -0.206 4.135 4.340 0.002 0.000 0.243 58 R C 1.944 178.291 176.300 0.078 0.000 1.145 58 R CA 1.310 57.449 56.100 0.065 0.000 0.976 58 R CB -0.279 30.049 30.300 0.047 0.000 0.866 58 R HN 0.307 nan 8.270 nan 0.000 0.449 59 A N 1.132 123.996 122.820 0.073 0.000 1.877 59 A HA -0.162 4.159 4.320 0.002 0.000 0.216 59 A C 2.037 179.685 177.584 0.107 0.000 1.186 59 A CA 1.246 53.324 52.037 0.068 0.000 0.620 59 A CB -0.612 18.421 19.000 0.055 0.000 0.822 59 A HN 0.386 nan 8.150 nan 0.000 0.443 60 L N -0.226 121.088 121.223 0.151 0.000 2.083 60 L HA -0.036 4.305 4.340 0.002 0.000 0.209 60 L C 2.625 179.744 176.870 0.416 0.000 1.083 60 L CA 2.039 57.036 54.840 0.261 0.000 0.752 60 L CB -0.839 41.369 42.059 0.250 0.000 0.899 60 L HN 0.359 nan 8.230 nan 0.000 0.433 61 A N -1.023 121.962 122.820 0.274 0.000 1.858 61 A HA -0.289 4.032 4.320 0.002 0.000 0.216 61 A C 2.218 180.012 177.584 0.350 0.000 1.190 61 A CA 1.891 54.083 52.037 0.257 0.000 0.617 61 A CB -0.684 18.376 19.000 0.101 0.000 0.827 61 A HN 0.607 nan 8.150 nan 0.000 0.443 62 Q N -0.863 119.058 119.800 0.202 0.000 2.112 62 Q HA -0.183 4.158 4.340 0.002 0.000 0.206 62 Q C 2.046 178.106 176.000 0.101 0.000 0.987 62 Q CA 1.382 57.262 55.803 0.128 0.000 0.858 62 Q CB -0.179 28.593 28.738 0.056 0.000 0.905 62 Q HN 0.421 nan 8.270 nan 0.000 0.420 63 R N -0.445 120.091 120.500 0.059 0.000 2.371 63 R HA -0.137 4.204 4.340 0.002 0.000 0.226 63 R C 1.288 177.460 176.300 -0.213 0.000 1.132 63 R CA 1.045 56.979 56.100 -0.277 0.000 1.027 63 R CB -0.168 29.805 30.300 -0.545 0.000 0.848 63 R HN 0.331 nan 8.270 nan 0.000 0.479 64 F N -1.274 118.777 119.950 0.169 0.000 2.453 64 F HA 0.310 4.838 4.527 0.001 0.000 0.284 64 F C 1.511 177.375 175.800 0.106 0.000 1.065 64 F CA 0.689 58.831 58.000 0.236 0.000 1.411 64 F CB 0.301 39.440 39.000 0.231 0.000 1.131 64 F HN 0.051 nan 8.300 nan 0.000 0.582 65 G N -0.599 108.356 108.800 0.259 0.000 2.349 65 G HA2 0.257 4.218 3.960 0.002 0.000 0.294 65 G HA3 0.257 4.218 3.960 0.002 0.000 0.294 65 G C -1.467 173.497 174.900 0.105 0.000 1.380 65 G CA -1.013 44.172 45.100 0.141 0.000 0.811 65 G HN -0.071 nan 8.290 nan 0.000 0.519 66 E N -0.475 119.767 120.200 0.070 0.000 2.422 66 E HA 0.320 4.671 4.350 0.002 0.000 0.260 66 E C 0.297 176.940 176.600 0.071 0.000 1.108 66 E CA 0.044 56.477 56.400 0.055 0.000 0.943 66 E CB 0.766 30.488 29.700 0.037 0.000 0.961 66 E HN 0.327 nan 8.360 nan 0.000 0.443 67 L N 0.734 121.996 121.223 0.065 0.000 2.544 67 L HA 0.416 4.757 4.340 0.002 0.000 0.256 67 L C 0.393 177.332 176.870 0.114 0.000 1.097 67 L CA -0.812 54.079 54.840 0.085 0.000 0.812 67 L CB 0.595 42.697 42.059 0.072 0.000 1.440 67 L HN 0.536 nan 8.230 nan 0.000 0.496 68 H N 0.531 119.616 119.070 0.024 0.000 2.806 68 H HA 0.489 5.046 4.556 0.002 0.000 0.367 68 H C -1.595 173.761 175.328 0.047 0.000 1.136 68 H CA -0.620 55.439 56.048 0.019 0.000 1.178 68 H CB 2.171 31.939 29.762 0.011 0.000 1.718 68 H HN 0.400 nan 8.280 nan 0.000 0.540 69 I N 4.926 125.226 120.570 -0.450 0.000 2.330 69 I HA 0.080 4.251 4.170 0.002 0.000 0.289 69 I C 0.480 176.466 176.117 -0.220 0.000 1.001 69 I CA -0.683 60.504 61.300 -0.188 0.000 1.193 69 I CB 0.934 38.828 38.000 -0.176 0.000 1.345 69 I HN 0.473 nan 8.210 nan 0.000 0.461 70 H N 9.178 128.339 119.070 0.152 0.000 2.964 70 H HA 0.088 4.644 4.556 0.002 0.000 0.328 70 H C -1.542 173.843 175.328 0.095 0.000 1.030 70 H CA -0.818 55.399 56.048 0.281 0.000 1.445 70 H CB 1.515 31.505 29.762 0.379 0.000 1.449 70 H HN 0.399 nan 8.280 nan 0.000 0.581 71 P HA -0.049 nan 4.420 nan 0.000 0.242 71 P C 0.644 177.938 177.300 -0.009 0.000 1.197 71 P CA 0.453 63.472 63.100 -0.134 0.000 0.765 71 P CB 0.763 32.253 31.700 -0.350 0.000 0.936 72 V N -2.665 117.421 119.914 0.287 0.000 3.279 72 V HA 0.097 4.218 4.120 0.002 0.000 0.213 72 V C 0.667 177.031 176.094 0.451 0.000 1.335 72 V CA 0.026 62.508 62.300 0.303 0.000 1.317 72 V CB -0.841 31.102 31.823 0.200 0.000 1.209 72 V HN -0.187 nan 8.190 nan 0.000 0.525 73 Y N 3.687 124.239 120.300 0.420 0.000 2.683 73 Y HA 0.242 4.793 4.550 0.002 0.000 0.340 73 Y C -1.775 174.269 175.900 0.239 0.000 1.245 73 Y CA -2.487 55.736 58.100 0.205 0.000 1.485 73 Y CB -0.775 37.648 38.460 -0.062 0.000 1.328 73 Y HN 0.214 nan 8.280 nan 0.000 0.603 74 P HA 0.097 nan 4.420 nan 0.000 0.277 74 P C -0.622 176.836 177.300 0.264 0.000 1.240 74 P CA -0.123 63.148 63.100 0.285 0.000 0.798 74 P CB 1.106 32.908 31.700 0.171 0.000 0.979 75 H N 0.181 119.323 119.070 0.120 0.000 2.570 75 H HA 0.666 5.223 4.556 0.001 0.000 0.342 75 H C -0.201 175.149 175.328 0.036 0.000 1.245 75 H CA -1.063 55.033 56.048 0.079 0.000 1.318 75 H CB 0.302 30.106 29.762 0.070 0.000 1.694 75 H HN 0.521 nan 8.280 nan 0.000 0.592 76 A N 0.166 122.987 122.820 0.003 0.000 2.292 76 A HA 0.383 4.704 4.320 0.002 0.000 0.265 76 A C 1.727 179.250 177.584 -0.102 0.000 1.133 76 A CA 0.522 52.495 52.037 -0.107 0.000 0.807 76 A CB -0.930 17.969 19.000 -0.169 0.000 1.102 76 A HN 1.027 nan 8.150 nan 0.000 0.502 77 E N -0.406 119.751 120.200 -0.071 0.000 2.041 77 E HA -0.119 4.232 4.350 0.002 0.000 0.227 77 E C 1.518 178.133 176.600 0.024 0.000 1.039 77 E CA 2.092 58.472 56.400 -0.034 0.000 0.904 77 E CB -1.271 28.424 29.700 -0.009 0.000 0.808 77 E HN 1.825 nan 8.360 nan 0.000 0.510 78 G N -1.099 107.729 108.800 0.048 0.000 4.547 78 G HA2 0.457 4.418 3.960 0.002 0.000 0.301 78 G HA3 0.457 4.418 3.960 0.002 0.000 0.301 78 G C -0.623 174.327 174.900 0.083 0.000 1.240 78 G CA 0.508 45.656 45.100 0.080 0.000 0.970 78 G HN 0.666 nan 8.290 nan 0.000 0.574 79 V N 0.381 120.363 119.914 0.114 0.000 2.501 79 V HA 0.184 4.305 4.120 0.002 0.000 0.277 79 V C -0.285 175.892 176.094 0.139 0.000 1.004 79 V CA -0.776 61.574 62.300 0.083 0.000 0.862 79 V CB 1.199 33.041 31.823 0.032 0.000 1.035 79 V HN 0.221 nan 8.190 nan 0.000 0.448 80 D N 1.526 121.978 120.400 0.087 0.000 2.363 80 D HA -0.049 4.592 4.640 0.002 0.000 0.220 80 D C 1.446 177.769 176.300 0.040 0.000 0.994 80 D CA 0.584 54.580 54.000 -0.007 0.000 0.890 80 D CB 0.429 41.089 40.800 -0.234 0.000 0.906 80 D HN 0.597 nan 8.370 nan 0.000 0.530 81 E N 0.017 120.247 120.200 0.052 0.000 2.299 81 E HA 0.135 4.486 4.350 0.002 0.000 0.193 81 E C 0.376 177.037 176.600 0.101 0.000 0.998 81 E CA 0.259 56.699 56.400 0.068 0.000 0.851 81 E CB 0.424 30.154 29.700 0.050 0.000 0.795 81 E HN 0.313 nan 8.360 nan 0.000 0.492 82 I N 2.471 123.093 120.570 0.087 0.000 2.307 82 I HA 0.192 4.363 4.170 0.002 0.000 0.287 82 I C -0.266 175.905 176.117 0.089 0.000 1.054 82 I CA -0.529 60.811 61.300 0.066 0.000 1.218 82 I CB 0.581 38.569 38.000 -0.019 0.000 1.398 82 I HN -0.084 nan 8.210 nan 0.000 0.475 83 I N 6.673 127.333 120.570 0.151 0.000 2.634 83 I HA 0.094 4.265 4.170 0.002 0.000 0.284 83 I C -0.021 176.177 176.117 0.135 0.000 1.124 83 I CA -0.250 61.160 61.300 0.182 0.000 1.417 83 I CB 0.711 38.853 38.000 0.236 0.000 1.396 83 I HN 0.175 nan 8.210 nan 0.000 0.571 84 V N 7.540 127.526 119.914 0.119 0.000 2.384 84 V HA 0.325 4.446 4.120 0.002 0.000 0.287 84 V C 0.010 176.127 176.094 0.037 0.000 1.020 84 V CA -0.517 61.872 62.300 0.148 0.000 0.850 84 V CB 1.474 33.376 31.823 0.132 0.000 0.987 84 V HN 0.463 nan 8.190 nan 0.000 0.436 85 L N 4.309 125.527 121.223 -0.007 0.000 2.321 85 L HA 0.478 4.819 4.340 0.002 0.000 0.272 85 L C -0.517 176.286 176.870 -0.112 0.000 1.050 85 L CA -0.190 54.571 54.840 -0.131 0.000 0.893 85 L CB 0.908 42.863 42.059 -0.173 0.000 1.272 85 L HN 0.572 nan 8.230 nan 0.000 0.435 86 D N 2.346 122.691 120.400 -0.090 0.000 2.427 86 D HA 0.283 4.924 4.640 0.002 0.000 0.226 86 D C -0.078 176.081 176.300 -0.235 0.000 1.076 86 D CA -0.134 53.821 54.000 -0.075 0.000 0.849 86 D CB 1.146 41.972 40.800 0.043 0.000 1.052 86 D HN 0.402 nan 8.370 nan 0.000 0.515 87 T N 1.318 115.734 114.554 -0.229 0.000 2.925 87 T HA 0.832 5.183 4.350 0.002 0.000 0.285 87 T C -0.188 174.364 174.700 -0.246 0.000 1.021 87 T CA -0.563 61.348 62.100 -0.315 0.000 1.042 87 T CB 1.732 70.595 68.868 -0.008 0.000 1.037 87 T HN 0.672 nan 8.240 nan 0.000 0.481 88 H N -0.816 118.302 119.070 0.080 0.000 2.848 88 H HA 0.367 4.924 4.556 0.002 0.000 0.257 88 H C 0.380 175.725 175.328 0.027 0.000 1.477 88 H CA -0.904 55.184 56.048 0.067 0.000 1.143 88 H CB -0.535 29.247 29.762 0.034 0.000 1.820 88 H HN 0.326 nan 8.280 nan 0.000 0.594 89 N N 0.055 118.913 118.700 0.263 0.000 2.166 89 N HA -0.118 4.623 4.740 0.002 0.000 0.186 89 N C 0.180 175.784 175.510 0.156 0.000 1.019 89 N CA 1.501 54.633 53.050 0.136 0.000 0.856 89 N CB -0.087 38.444 38.487 0.073 0.000 0.993 89 N HN 0.503 nan 8.380 nan 0.000 0.426 90 D N 0.369 120.950 120.400 0.301 0.000 2.349 90 D HA -0.016 4.625 4.640 0.002 0.000 0.224 90 D C -0.030 176.386 176.300 0.193 0.000 1.029 90 D CA 0.499 54.623 54.000 0.207 0.000 0.879 90 D CB -0.092 40.786 40.800 0.130 0.000 0.906 90 D HN 0.193 nan 8.370 nan 0.000 0.528 91 N N 0.505 119.273 118.700 0.113 0.000 2.976 91 N HA 0.078 4.819 4.740 0.002 0.000 0.220 91 N C -2.897 172.503 175.510 -0.183 0.000 1.428 91 N CA -1.071 51.914 53.050 -0.108 0.000 0.748 91 N CB 1.396 39.748 38.487 -0.226 0.000 1.484 91 N HN -0.237 nan 8.380 nan 0.000 0.578 92 P HA 0.201 nan 4.420 nan 0.000 0.269 92 P C -2.613 174.609 177.300 -0.130 0.000 1.217 92 P CA -0.692 62.342 63.100 -0.110 0.000 0.783 92 P CB 0.022 31.664 31.700 -0.096 0.000 0.898 93 P HA 0.089 nan 4.420 nan 0.000 0.276 93 P C -0.132 177.067 177.300 -0.168 0.000 1.230 93 P CA 0.273 63.292 63.100 -0.134 0.000 0.776 93 P CB 0.570 32.190 31.700 -0.135 0.000 0.888 94 D N 1.637 121.937 120.400 -0.167 0.000 2.720 94 D HA 0.053 4.694 4.640 0.002 0.000 0.285 94 D C -0.204 175.922 176.300 -0.289 0.000 1.359 94 D CA -0.295 53.577 54.000 -0.214 0.000 0.818 94 D CB -0.462 40.231 40.800 -0.178 0.000 1.108 94 D HN 0.074 nan 8.370 nan 0.000 0.474 95 N N 1.406 119.936 118.700 -0.284 0.000 2.235 95 N HA 0.003 4.744 4.740 0.002 0.000 0.231 95 N C -0.403 174.809 175.510 -0.497 0.000 1.177 95 N CA -0.042 52.806 53.050 -0.336 0.000 0.874 95 N CB 0.672 39.083 38.487 -0.128 0.000 1.097 95 N HN 0.288 nan 8.380 nan 0.000 0.518 96 D N 1.218 121.264 120.400 -0.590 0.000 2.688 96 D HA 0.046 4.687 4.640 0.002 0.000 0.228 96 D C -0.178 175.378 176.300 -1.240 0.000 1.116 96 D CA -0.161 53.243 54.000 -0.993 0.000 1.023 96 D CB -0.742 39.736 40.800 -0.537 0.000 1.100 96 D HN 0.174 nan 8.370 nan 0.000 0.487 97 N N -0.542 117.363 118.700 -1.326 0.000 2.815 97 N HA 0.043 4.784 4.740 0.002 0.000 0.253 97 N C -1.471 173.794 175.510 -0.408 0.000 1.202 97 N CA -0.721 51.896 53.050 -0.722 0.000 0.925 97 N CB 0.002 38.235 38.487 -0.424 0.000 1.622 97 N HN 0.071 nan 8.380 nan 0.000 0.497 98 W N 2.520 123.824 121.300 0.006 0.000 2.446 98 W HA 0.239 4.900 4.660 0.002 0.000 0.316 98 W C 0.806 177.220 176.519 -0.176 0.000 1.376 98 W CA 0.367 57.678 57.345 -0.057 0.000 1.300 98 W CB 0.205 29.644 29.460 -0.036 0.000 1.351 98 W HN 0.442 nan 8.180 nan 0.000 0.530 99 H N 0.379 119.364 119.070 -0.142 0.000 3.008 99 H HA 0.550 5.107 4.556 0.002 0.000 0.354 99 H C -1.360 173.866 175.328 -0.170 0.000 1.252 99 H CA -1.181 54.721 56.048 -0.244 0.000 1.117 99 H CB 1.382 30.888 29.762 -0.427 0.000 1.857 99 H HN -0.004 nan 8.280 nan 0.000 0.547 100 T N 2.238 116.808 114.554 0.027 0.000 2.792 100 T HA 0.143 4.494 4.350 0.002 0.000 0.280 100 T C -0.544 174.422 174.700 0.443 0.000 0.990 100 T CA -0.686 61.513 62.100 0.164 0.000 0.960 100 T CB 0.867 69.824 68.868 0.148 0.000 0.939 100 T HN 0.422 nan 8.240 nan 0.000 0.439 101 D N 2.291 123.036 120.400 0.575 0.000 2.533 101 D HA 0.008 4.649 4.640 0.002 0.000 0.236 101 D C 0.633 177.174 176.300 0.401 0.000 1.137 101 D CA 0.430 54.821 54.000 0.652 0.000 0.867 101 D CB 0.460 41.664 40.800 0.673 0.000 1.170 101 D HN 0.448 nan 8.370 nan 0.000 0.474 102 V N 2.944 123.074 119.914 0.361 0.000 5.882 102 V HA -0.252 3.869 4.120 0.002 0.000 0.179 102 V C 1.572 177.393 176.094 -0.455 0.000 0.704 102 V CA 1.643 63.740 62.300 -0.338 0.000 0.539 102 V CB -1.867 29.611 31.823 -0.575 0.000 0.377 102 V HN 0.831 nan 8.190 nan 0.000 0.413 103 T N -1.469 112.883 114.554 -0.336 0.000 3.105 103 T HA 0.246 4.597 4.350 0.002 0.000 0.253 103 T C 0.609 175.264 174.700 -0.075 0.000 1.047 103 T CA 0.562 62.592 62.100 -0.116 0.000 0.944 103 T CB -0.138 68.856 68.868 0.210 0.000 1.016 103 T HN 0.893 nan 8.240 nan 0.000 0.544 104 F N 1.786 121.596 119.950 -0.233 0.000 2.664 104 F HA 0.548 5.076 4.527 0.002 0.000 0.301 104 F C 0.131 175.889 175.800 -0.070 0.000 1.126 104 F CA -2.493 55.424 58.000 -0.140 0.000 1.373 104 F CB -0.769 38.067 39.000 -0.273 0.000 1.042 104 F HN 0.278 nan 8.300 nan 0.000 0.535 105 I N -2.798 117.659 120.570 -0.188 0.000 2.740 105 I HA 0.461 4.632 4.170 0.002 0.000 0.303 105 I C 1.219 177.371 176.117 0.059 0.000 1.044 105 I CA -0.842 60.410 61.300 -0.081 0.000 1.064 105 I CB 2.069 39.952 38.000 -0.194 0.000 1.249 105 I HN 0.022 nan 8.210 nan 0.000 0.433 106 E N 1.525 121.751 120.200 0.043 0.000 2.118 106 E HA -0.223 4.128 4.350 0.002 0.000 0.195 106 E C 0.623 177.316 176.600 0.155 0.000 0.992 106 E CA 1.533 57.979 56.400 0.077 0.000 0.804 106 E CB 0.264 29.976 29.700 0.021 0.000 0.741 106 E HN 0.732 nan 8.360 nan 0.000 0.458 107 T N 2.266 116.864 114.554 0.073 0.000 3.390 107 T HA 0.255 4.606 4.350 0.002 0.000 0.351 107 T C -2.737 171.958 174.700 -0.007 0.000 1.759 107 T CA -2.360 59.770 62.100 0.050 0.000 1.561 107 T CB 0.904 69.794 68.868 0.037 0.000 1.011 107 T HN 0.013 nan 8.240 nan 0.000 0.689 108 P HA 0.131 nan 4.420 nan 0.000 0.265 108 P C -2.626 174.642 177.300 -0.053 0.000 1.187 108 P CA -1.015 62.031 63.100 -0.091 0.000 0.766 108 P CB -0.160 31.503 31.700 -0.061 0.000 0.820 109 P HA -0.073 nan 4.420 nan 0.000 0.264 109 P C 0.347 177.639 177.300 -0.014 0.000 1.183 109 P CA 0.441 63.511 63.100 -0.051 0.000 0.763 109 P CB 0.251 31.902 31.700 -0.083 0.000 0.807 110 A N 2.701 125.507 122.820 -0.022 0.000 2.307 110 A HA 0.508 4.829 4.320 0.002 0.000 0.218 110 A C 0.926 178.461 177.584 -0.081 0.000 1.228 110 A CA 0.713 52.736 52.037 -0.024 0.000 0.857 110 A CB -0.422 18.586 19.000 0.012 0.000 0.897 110 A HN 0.728 nan 8.150 nan 0.000 0.495 111 G N -2.637 106.062 108.800 -0.169 0.000 2.368 111 G HA2 0.662 4.623 3.960 0.002 0.000 0.293 111 G HA3 0.662 4.623 3.960 0.002 0.000 0.293 111 G C -1.219 173.362 174.900 -0.532 0.000 1.467 111 G CA 0.178 45.036 45.100 -0.403 0.000 0.804 111 G HN 1.218 nan 8.290 nan 0.000 0.535 112 A N -0.494 121.762 122.820 -0.941 0.000 2.609 112 A HA 0.855 5.176 4.320 0.002 0.000 0.291 112 A C -1.533 175.527 177.584 -0.874 0.000 1.096 112 A CA -0.587 50.937 52.037 -0.854 0.000 0.684 112 A CB 1.309 19.788 19.000 -0.868 0.000 1.282 112 A HN 1.026 nan 8.150 nan 0.000 0.412 113 I N 1.352 121.665 120.570 -0.430 0.000 2.439 113 I HA 0.337 4.508 4.170 0.002 0.000 0.285 113 I C -1.365 174.768 176.117 0.026 0.000 1.021 113 I CA -0.684 60.490 61.300 -0.209 0.000 1.091 113 I CB 1.740 39.655 38.000 -0.141 0.000 1.242 113 I HN 0.475 nan 8.210 nan 0.000 0.439 114 L N 6.452 127.792 121.223 0.196 0.000 2.307 114 L HA 0.741 5.082 4.340 0.002 0.000 0.284 114 L C -0.129 176.856 176.870 0.191 0.000 1.023 114 L CA -0.471 54.538 54.840 0.281 0.000 0.810 114 L CB 1.417 43.800 42.059 0.541 0.000 1.231 114 L HN 0.654 nan 8.230 nan 0.000 0.423 115 A N 4.357 127.238 122.820 0.101 0.000 2.304 115 A HA 0.786 5.107 4.320 0.002 0.000 0.314 115 A C -0.167 177.354 177.584 -0.105 0.000 1.187 115 A CA -0.327 51.745 52.037 0.057 0.000 0.810 115 A CB 0.877 19.940 19.000 0.104 0.000 1.183 115 A HN 0.918 nan 8.150 nan 0.000 0.487 116 A N 3.380 126.141 122.820 -0.099 0.000 2.666 116 A HA 0.410 4.731 4.320 0.002 0.000 0.301 116 A C 0.976 178.468 177.584 -0.154 0.000 1.470 116 A CA -0.318 51.584 52.037 -0.224 0.000 1.159 116 A CB -0.159 18.818 19.000 -0.037 0.000 1.116 116 A HN 0.722 nan 8.150 nan 0.000 0.548 117 K N 1.413 121.660 120.400 -0.256 0.000 1.974 117 K HA 0.004 4.325 4.320 0.002 0.000 0.211 117 K C 0.639 177.144 176.600 -0.159 0.000 1.039 117 K CA 1.130 57.273 56.287 -0.240 0.000 0.947 117 K CB -0.188 32.044 32.500 -0.446 0.000 0.735 117 K HN 0.782 nan 8.250 nan 0.000 0.441 118 E N 0.545 120.637 120.200 -0.179 0.000 2.191 118 E HA 0.351 4.702 4.350 0.002 0.000 0.263 118 E C -1.088 175.419 176.600 -0.154 0.000 0.881 118 E CA -0.251 56.073 56.400 -0.126 0.000 0.757 118 E CB 0.924 30.564 29.700 -0.100 0.000 1.147 118 E HN 0.027 nan 8.360 nan 0.000 0.414 119 L N 4.914 126.068 121.223 -0.116 0.000 2.313 119 L HA 0.652 4.993 4.340 0.002 0.000 0.268 119 L C -1.968 174.838 176.870 -0.107 0.000 1.010 119 L CA -1.947 52.814 54.840 -0.133 0.000 0.814 119 L CB 1.562 43.584 42.059 -0.062 0.000 1.304 119 L HN 0.534 nan 8.230 nan 0.000 0.441 120 P HA 0.294 nan 4.420 nan 0.000 0.284 120 P C 0.087 177.376 177.300 -0.017 0.000 1.287 120 P CA -0.548 62.511 63.100 -0.069 0.000 0.824 120 P CB 1.419 33.064 31.700 -0.093 0.000 1.180 121 S N -0.436 115.268 115.700 0.007 0.000 2.378 121 S HA -0.123 4.348 4.470 0.002 0.000 0.229 121 S C 1.218 175.826 174.600 0.014 0.000 1.052 121 S CA 2.198 60.405 58.200 0.011 0.000 1.084 121 S CB -0.846 62.365 63.200 0.018 0.000 0.950 121 S HN 0.958 nan 8.310 nan 0.000 0.440 122 T N -3.827 110.746 114.554 0.032 0.000 2.718 122 T HA 0.600 4.950 4.350 0.002 0.000 0.306 122 T C 0.028 174.777 174.700 0.082 0.000 1.485 122 T CA -0.161 61.961 62.100 0.037 0.000 0.997 122 T CB 1.195 70.073 68.868 0.016 0.000 1.504 122 T HN 1.240 nan 8.240 nan 0.000 0.497 123 G N -0.150 108.703 108.800 0.087 0.000 2.508 123 G HA2 0.326 4.287 3.960 0.002 0.000 0.220 123 G HA3 0.326 4.287 3.960 0.002 0.000 0.220 123 G C 1.103 176.140 174.900 0.229 0.000 1.287 123 G CA 1.199 46.388 45.100 0.147 0.000 0.916 123 G HN 2.688 nan 8.290 nan 0.000 0.574 124 G N -0.845 108.189 108.800 0.390 0.000 2.228 124 G HA2 -0.208 3.753 3.960 0.002 0.000 0.270 124 G HA3 -0.208 3.753 3.960 0.002 0.000 0.270 124 G C 0.428 175.594 174.900 0.443 0.000 0.976 124 G CA 1.580 46.941 45.100 0.435 0.000 0.636 124 G HN 1.692 nan 8.290 nan 0.000 0.542 125 D N 0.798 121.374 120.400 0.295 0.000 2.622 125 D HA 0.363 5.004 4.640 0.002 0.000 0.227 125 D C 0.719 177.127 176.300 0.181 0.000 1.159 125 D CA 1.439 55.534 54.000 0.157 0.000 0.865 125 D CB 0.414 41.232 40.800 0.030 0.000 1.207 125 D HN 0.200 nan 8.370 nan 0.000 0.492 126 T N 2.146 116.742 114.554 0.071 0.000 2.886 126 T HA 0.580 4.931 4.350 0.002 0.000 0.292 126 T C -0.376 174.239 174.700 -0.142 0.000 1.012 126 T CA -0.771 61.314 62.100 -0.024 0.000 0.982 126 T CB 0.752 69.673 68.868 0.089 0.000 1.018 126 T HN 0.138 nan 8.240 nan 0.000 0.451 127 L N 1.181 122.242 121.223 -0.270 0.000 2.341 127 L HA 0.708 5.049 4.340 0.002 0.000 0.267 127 L C -0.917 175.897 176.870 -0.094 0.000 1.009 127 L CA -1.078 53.759 54.840 -0.004 0.000 0.819 127 L CB 2.097 44.238 42.059 0.136 0.000 1.323 127 L HN 0.456 nan 8.230 nan 0.000 0.425 128 W N 0.622 122.102 121.300 0.301 0.000 2.883 128 W HA 0.429 5.090 4.660 0.001 0.000 0.335 128 W C -0.437 176.235 176.519 0.256 0.000 1.083 128 W CA -0.362 57.148 57.345 0.275 0.000 1.233 128 W CB 2.545 32.075 29.460 0.117 0.000 1.412 128 W HN 0.410 nan 8.180 nan 0.000 0.490 129 T N 1.205 115.979 114.554 0.367 0.000 2.856 129 T HA 0.301 4.652 4.350 0.002 0.000 0.283 129 T C -0.456 174.343 174.700 0.164 0.000 1.008 129 T CA -0.195 61.994 62.100 0.149 0.000 0.997 129 T CB 1.436 70.173 68.868 -0.218 0.000 0.992 129 T HN 0.329 nan 8.240 nan 0.000 0.454 130 S N 2.987 118.772 115.700 0.142 0.000 2.439 130 S HA 0.426 4.897 4.470 0.002 0.000 0.282 130 S C 1.581 176.160 174.600 -0.035 0.000 1.170 130 S CA -0.112 58.140 58.200 0.087 0.000 1.054 130 S CB 0.291 63.550 63.200 0.099 0.000 0.956 130 S HN 0.949 nan 8.310 nan 0.000 0.490 131 G N 4.864 113.678 108.800 0.023 0.000 2.422 131 G HA2 -0.077 3.884 3.960 0.002 0.000 0.218 131 G HA3 -0.077 3.884 3.960 0.002 0.000 0.218 131 G C 1.227 176.116 174.900 -0.018 0.000 1.140 131 G CA 0.638 45.747 45.100 0.015 0.000 0.775 131 G HN 0.781 nan 8.290 nan 0.000 0.545 132 I N 1.346 121.901 120.570 -0.025 0.000 2.142 132 I HA -0.189 3.982 4.170 0.002 0.000 0.240 132 I C 3.303 179.360 176.117 -0.100 0.000 1.078 132 I CA 1.151 62.428 61.300 -0.038 0.000 1.343 132 I CB -0.371 37.615 38.000 -0.022 0.000 1.046 132 I HN 0.236 nan 8.210 nan 0.000 0.405 133 A N 0.859 123.538 122.820 -0.236 0.000 1.902 133 A HA -0.137 4.184 4.320 0.002 0.000 0.217 133 A C 2.568 179.725 177.584 -0.711 0.000 1.181 133 A CA 1.827 53.586 52.037 -0.464 0.000 0.623 133 A CB -0.875 17.807 19.000 -0.530 0.000 0.818 133 A HN 0.445 nan 8.150 nan 0.000 0.443 134 A N -1.393 120.856 122.820 -0.952 0.000 1.908 134 A HA -0.176 4.145 4.320 0.002 0.000 0.218 134 A C 2.157 179.617 177.584 -0.206 0.000 1.181 134 A CA 1.827 53.204 52.037 -1.099 0.000 0.627 134 A CB -0.823 17.806 19.000 -0.619 0.000 0.818 134 A HN 0.799 nan 8.150 nan 0.000 0.445 135 Y N 0.846 121.031 120.300 -0.192 0.000 2.200 135 Y HA -0.136 4.415 4.550 0.002 0.000 0.290 135 Y C 2.158 178.031 175.900 -0.044 0.000 1.137 135 Y CA 2.046 60.114 58.100 -0.054 0.000 1.163 135 Y CB -0.278 38.166 38.460 -0.028 0.000 0.988 135 Y HN 0.475 nan 8.280 nan 0.000 0.518 136 E N -0.015 120.250 120.200 0.109 0.000 2.265 136 E HA -0.161 4.190 4.350 0.002 0.000 0.196 136 E C 2.059 178.638 176.600 -0.035 0.000 0.996 136 E CA 0.746 57.173 56.400 0.045 0.000 0.832 136 E CB -0.228 29.477 29.700 0.007 0.000 0.756 136 E HN 0.568 nan 8.360 nan 0.000 0.491 137 A N 0.928 123.734 122.820 -0.024 0.000 2.206 137 A HA 0.048 4.369 4.320 0.002 0.000 0.211 137 A C 1.015 178.637 177.584 0.064 0.000 1.158 137 A CA 0.106 52.210 52.037 0.111 0.000 0.761 137 A CB -0.150 19.063 19.000 0.354 0.000 0.801 137 A HN 0.061 nan 8.150 nan 0.000 0.473 138 L N 1.572 122.738 121.223 -0.094 0.000 2.380 138 L HA 0.204 4.545 4.340 0.002 0.000 0.273 138 L C 1.115 177.915 176.870 -0.118 0.000 1.138 138 L CA -0.481 54.258 54.840 -0.169 0.000 0.832 138 L CB 1.112 43.018 42.059 -0.254 0.000 1.124 138 L HN 0.411 nan 8.230 nan 0.000 0.454 139 S N 1.909 117.562 115.700 -0.078 0.000 2.580 139 S HA 0.082 4.553 4.470 0.002 0.000 0.266 139 S C 1.249 175.852 174.600 0.005 0.000 1.354 139 S CA -0.822 57.368 58.200 -0.017 0.000 1.008 139 S CB 1.132 64.338 63.200 0.010 0.000 0.898 139 S HN 0.348 nan 8.310 nan 0.000 0.555 140 V N 2.229 122.147 119.914 0.007 0.000 2.233 140 V HA -0.096 4.025 4.120 0.002 0.000 0.247 140 V C -0.281 175.821 176.094 0.012 0.000 1.050 140 V CA 1.873 64.175 62.300 0.004 0.000 1.010 140 V CB -2.254 29.578 31.823 0.015 0.000 0.637 140 V HN 0.811 nan 8.190 nan 0.000 0.444 141 P HA -0.212 nan 4.420 nan 0.000 0.217 141 P C 1.650 178.911 177.300 -0.065 0.000 1.148 141 P CA 1.810 64.904 63.100 -0.010 0.000 0.834 141 P CB -0.167 31.537 31.700 0.006 0.000 0.783 142 F N 0.374 120.243 119.950 -0.135 0.000 2.206 142 F HA 0.005 4.533 4.527 0.002 0.000 0.298 142 F C 2.701 178.402 175.800 -0.164 0.000 1.090 142 F CA 1.128 59.026 58.000 -0.171 0.000 1.323 142 F CB -0.478 38.389 39.000 -0.220 0.000 1.028 142 F HN -0.236 nan 8.300 nan 0.000 0.492 143 R N -0.174 120.308 120.500 -0.031 0.000 2.081 143 R HA -0.177 4.164 4.340 0.002 0.000 0.235 143 R C 2.121 178.404 176.300 -0.029 0.000 1.131 143 R CA 1.599 57.627 56.100 -0.121 0.000 0.960 143 R CB -0.501 29.687 30.300 -0.186 0.000 0.856 143 R HN 0.407 nan 8.270 nan 0.000 0.436 144 Q N 0.552 120.332 119.800 -0.032 0.000 1.993 144 Q HA -0.135 4.206 4.340 0.002 0.000 0.202 144 Q C 2.255 178.205 176.000 -0.083 0.000 0.984 144 Q CA 1.086 56.872 55.803 -0.028 0.000 0.837 144 Q CB -0.281 28.440 28.738 -0.028 0.000 0.902 144 Q HN 0.274 nan 8.270 nan 0.000 0.423 145 L N 1.010 122.137 121.223 -0.159 0.000 2.043 145 L HA -0.218 4.123 4.340 0.002 0.000 0.212 145 L C 1.933 178.700 176.870 -0.171 0.000 1.075 145 L CA 1.779 56.488 54.840 -0.219 0.000 0.752 145 L CB -0.500 41.302 42.059 -0.429 0.000 0.891 145 L HN 0.334 nan 8.230 nan 0.000 0.432 146 L N -0.488 120.653 121.223 -0.135 0.000 2.127 146 L HA -0.019 4.322 4.340 0.002 0.000 0.203 146 L C 1.286 178.092 176.870 -0.107 0.000 1.080 146 L CA 0.085 54.880 54.840 -0.075 0.000 0.768 146 L CB -0.351 41.714 42.059 0.009 0.000 0.924 146 L HN 0.091 nan 8.230 nan 0.000 0.444 147 S N 0.402 116.013 115.700 -0.149 0.000 2.571 147 S HA 0.275 4.746 4.470 0.002 0.000 0.297 147 S C 0.949 175.307 174.600 -0.404 0.000 1.234 147 S CA 0.758 58.684 58.200 -0.457 0.000 1.120 147 S CB 0.308 63.294 63.200 -0.356 0.000 0.923 147 S HN 0.622 nan 8.310 nan 0.000 0.504 148 G N 2.833 111.379 108.800 -0.423 0.000 2.391 148 G HA2 -0.174 3.787 3.960 0.002 0.000 0.204 148 G HA3 -0.174 3.787 3.960 0.002 0.000 0.204 148 G C 0.058 174.933 174.900 -0.042 0.000 1.012 148 G CA -0.604 44.420 45.100 -0.127 0.000 0.651 148 G HN 0.564 nan 8.290 nan 0.000 0.494 149 L N 1.015 122.207 121.223 -0.051 0.000 2.476 149 L HA 0.576 4.917 4.340 0.002 0.000 0.264 149 L C 1.050 177.946 176.870 0.044 0.000 1.224 149 L CA -0.135 54.705 54.840 -0.001 0.000 0.821 149 L CB 0.383 42.438 42.059 -0.006 0.000 1.101 149 L HN 0.221 nan 8.230 nan 0.000 0.488 150 R N 0.708 121.249 120.500 0.068 0.000 2.750 150 R HA 0.787 5.128 4.340 0.002 0.000 0.281 150 R C -1.165 175.216 176.300 0.135 0.000 0.972 150 R CA -0.734 55.432 56.100 0.109 0.000 0.912 150 R CB 2.042 32.394 30.300 0.086 0.000 1.187 150 R HN 0.700 nan 8.270 nan 0.000 0.464 151 A N 1.393 124.339 122.820 0.209 0.000 2.401 151 A HA 0.373 4.694 4.320 0.002 0.000 0.310 151 A C -0.991 176.797 177.584 0.340 0.000 1.075 151 A CA -0.685 51.504 52.037 0.253 0.000 0.746 151 A CB 1.541 20.719 19.000 0.296 0.000 1.277 151 A HN 0.787 nan 8.150 nan 0.000 0.425 152 E N 1.346 121.720 120.200 0.291 0.000 2.283 152 E HA 0.338 4.689 4.350 0.002 0.000 0.278 152 E C -0.916 175.957 176.600 0.455 0.000 1.027 152 E CA -0.256 56.322 56.400 0.297 0.000 0.843 152 E CB 0.455 30.264 29.700 0.182 0.000 1.062 152 E HN 0.771 nan 8.360 nan 0.000 0.401 153 H N 3.194 122.378 119.070 0.191 0.000 2.495 153 H HA 0.240 4.797 4.556 0.002 0.000 0.348 153 H C -1.042 174.418 175.328 0.220 0.000 1.113 153 H CA -0.995 55.207 56.048 0.256 0.000 1.195 153 H CB 1.696 31.645 29.762 0.311 0.000 1.521 153 H HN 0.473 nan 8.280 nan 0.000 0.509 154 D N 3.217 123.829 120.400 0.354 0.000 2.620 154 D HA -0.022 4.619 4.640 0.002 0.000 0.252 154 D C 0.428 176.893 176.300 0.275 0.000 1.207 154 D CA -0.521 53.637 54.000 0.263 0.000 0.884 154 D CB 1.298 42.218 40.800 0.200 0.000 1.262 154 D HN 0.408 nan 8.370 nan 0.000 0.552 155 F N 4.913 124.820 119.950 -0.071 0.000 2.154 155 F HA -0.152 4.376 4.527 0.002 0.000 0.301 155 F C 1.819 177.613 175.800 -0.010 0.000 1.087 155 F CA 1.512 59.262 58.000 -0.416 0.000 1.274 155 F CB 0.202 38.505 39.000 -1.161 0.000 1.009 155 F HN 0.346 nan 8.300 nan 0.000 0.485 156 R N 0.308 120.768 120.500 -0.067 0.000 2.237 156 R HA -0.132 4.208 4.340 0.002 0.000 0.219 156 R C 2.267 178.571 176.300 0.008 0.000 1.080 156 R CA 1.077 57.153 56.100 -0.039 0.000 0.995 156 R CB -0.326 30.076 30.300 0.170 0.000 0.875 156 R HN 0.354 nan 8.270 nan 0.000 0.462 157 K N 0.084 120.539 120.400 0.092 0.000 2.057 157 K HA -0.081 4.240 4.320 0.002 0.000 0.206 157 K C 1.766 178.340 176.600 -0.043 0.000 1.050 157 K CA 1.523 57.848 56.287 0.063 0.000 0.935 157 K CB 0.005 32.579 32.500 0.124 0.000 0.715 157 K HN -0.011 nan 8.250 nan 0.000 0.439 158 S N -0.853 114.839 115.700 -0.014 0.000 2.540 158 S HA 0.174 4.645 4.470 0.002 0.000 0.218 158 S C -0.442 173.856 174.600 -0.503 0.000 0.977 158 S CA -0.539 57.494 58.200 -0.279 0.000 0.918 158 S CB 0.213 63.132 63.200 -0.467 0.000 0.806 158 S HN 0.244 nan 8.310 nan 0.000 0.496 159 F N 2.663 122.420 119.950 -0.321 0.000 2.627 159 F HA 0.400 4.928 4.527 0.002 0.000 0.344 159 F C -2.427 173.245 175.800 -0.213 0.000 1.505 159 F CA -2.111 55.683 58.000 -0.344 0.000 1.111 159 F CB 1.098 39.541 39.000 -0.929 0.000 1.585 159 F HN 0.035 nan 8.300 nan 0.000 0.582 160 P HA -0.006 nan 4.420 nan 0.000 0.270 160 P C 0.750 177.869 177.300 -0.302 0.000 1.227 160 P CA 0.272 63.224 63.100 -0.247 0.000 0.788 160 P CB 1.423 32.771 31.700 -0.586 0.000 0.926 161 E N 0.574 120.523 120.200 -0.418 0.000 2.012 161 E HA -0.231 4.120 4.350 0.002 0.000 0.197 161 E C 1.992 178.288 176.600 -0.506 0.000 1.007 161 E CA 1.506 57.395 56.400 -0.852 0.000 0.816 161 E CB -0.745 28.521 29.700 -0.723 0.000 0.762 161 E HN 0.603 nan 8.360 nan 0.000 0.451 162 Y N 1.121 121.286 120.300 -0.226 0.000 2.219 162 Y HA -0.234 4.317 4.550 0.002 0.000 0.283 162 Y C 1.594 177.428 175.900 -0.110 0.000 1.191 162 Y CA 1.216 59.229 58.100 -0.146 0.000 1.199 162 Y CB -0.731 37.669 38.460 -0.100 0.000 0.972 162 Y HN -0.130 nan 8.280 nan 0.000 0.527 163 K N -0.757 119.625 120.400 -0.029 0.000 2.515 163 K HA -0.066 4.255 4.320 0.002 0.000 0.196 163 K C -0.403 175.999 176.600 -0.330 0.000 1.038 163 K CA 0.827 57.077 56.287 -0.061 0.000 0.967 163 K CB -0.169 32.218 32.500 -0.189 0.000 0.780 163 K HN 0.471 nan 8.250 nan 0.000 0.483 164 Y N -1.161 119.078 120.300 -0.102 0.000 2.634 164 Y HA 0.215 4.766 4.550 0.002 0.000 0.292 164 Y C 1.139 177.008 175.900 -0.050 0.000 0.996 164 Y CA -0.370 57.711 58.100 -0.031 0.000 1.165 164 Y CB 0.397 38.886 38.460 0.049 0.000 1.194 164 Y HN -0.084 nan 8.280 nan 0.000 0.585 165 R N 0.061 120.581 120.500 0.034 0.000 2.393 165 R HA 0.396 4.737 4.340 0.002 0.000 0.244 165 R C 0.739 177.057 176.300 0.029 0.000 0.920 165 R CA 0.596 56.708 56.100 0.020 0.000 1.076 165 R CB -0.897 29.399 30.300 -0.006 0.000 1.119 165 R HN 0.206 nan 8.270 nan 0.000 0.524 166 K N 1.119 121.536 120.400 0.029 0.000 2.219 166 K HA 0.593 4.914 4.320 0.002 0.000 0.280 166 K C 0.576 177.206 176.600 0.050 0.000 1.104 166 K CA 0.188 56.488 56.287 0.023 0.000 0.925 166 K CB -1.126 31.373 32.500 -0.002 0.000 1.261 166 K HN 1.839 nan 8.250 nan 0.000 0.445 167 T N 0.277 114.860 114.554 0.049 0.000 2.150 167 T HA 0.340 4.691 4.350 0.002 0.000 0.570 167 T C 1.161 175.907 174.700 0.077 0.000 0.880 167 T CA 1.303 63.439 62.100 0.059 0.000 3.027 167 T CB -2.242 66.665 68.868 0.065 0.000 1.841 167 T HN 1.820 nan 8.240 nan 0.000 0.500 168 E N 0.780 121.019 120.200 0.066 0.000 2.253 168 E HA 0.069 4.420 4.350 0.002 0.000 0.202 168 E C 1.991 178.646 176.600 0.091 0.000 1.014 168 E CA 2.589 59.034 56.400 0.075 0.000 0.823 168 E CB -1.338 28.397 29.700 0.058 0.000 0.736 168 E HN 2.288 nan 8.360 nan 0.000 0.478 169 E N -0.180 120.072 120.200 0.087 0.000 2.461 169 E HA 0.135 4.486 4.350 0.002 0.000 0.196 169 E C 1.461 178.136 176.600 0.125 0.000 1.129 169 E CA 1.077 57.533 56.400 0.092 0.000 0.902 169 E CB -0.564 29.184 29.700 0.079 0.000 0.963 169 E HN 0.814 nan 8.360 nan 0.000 0.503 170 E N -2.730 117.560 120.200 0.151 0.000 3.203 170 E HA 0.083 4.434 4.350 0.002 0.000 0.200 170 E C 2.186 178.947 176.600 0.268 0.000 1.089 170 E CA 0.585 57.117 56.400 0.220 0.000 1.430 170 E CB -0.022 29.817 29.700 0.231 0.000 1.328 170 E HN 0.607 nan 8.360 nan 0.000 0.580 171 H N -0.518 118.683 119.070 0.219 0.000 2.557 171 H HA 0.018 4.575 4.556 0.002 0.000 0.287 171 H C 1.686 177.180 175.328 0.278 0.000 1.043 171 H CA 1.958 58.141 56.048 0.225 0.000 1.226 171 H CB -0.926 28.893 29.762 0.095 0.000 1.361 171 H HN 0.379 nan 8.280 nan 0.000 0.592 172 Q N 0.432 120.359 119.800 0.211 0.000 2.324 172 Q HA 0.185 4.526 4.340 0.002 0.000 0.207 172 Q C 2.231 178.314 176.000 0.139 0.000 0.928 172 Q CA 0.731 56.630 55.803 0.160 0.000 0.890 172 Q CB -0.166 28.637 28.738 0.108 0.000 1.001 172 Q HN 0.787 nan 8.270 nan 0.000 0.517 173 R N -1.551 119.042 120.500 0.155 0.000 2.148 173 R HA -0.052 4.289 4.340 0.002 0.000 0.223 173 R C 1.967 178.316 176.300 0.081 0.000 1.088 173 R CA 1.302 57.464 56.100 0.104 0.000 0.985 173 R CB -0.333 30.047 30.300 0.134 0.000 0.880 173 R HN 0.703 nan 8.270 nan 0.000 0.451 174 W N 1.290 122.587 121.300 -0.005 0.000 2.381 174 W HA -0.202 4.459 4.660 0.001 0.000 0.321 174 W C 2.598 179.080 176.519 -0.061 0.000 1.196 174 W CA 2.909 60.218 57.345 -0.059 0.000 1.304 174 W CB -0.700 28.745 29.460 -0.023 0.000 1.166 174 W HN 0.041 nan 8.180 nan 0.000 0.473 175 R N 0.939 121.549 120.500 0.183 0.000 2.133 175 R HA -0.242 4.099 4.340 0.002 0.000 0.247 175 R C 1.864 177.992 176.300 -0.287 0.000 1.151 175 R CA 2.260 58.301 56.100 -0.098 0.000 0.971 175 R CB -1.601 28.830 30.300 0.218 0.000 0.866 175 R HN 0.652 nan 8.270 nan 0.000 0.447 176 E N -0.523 119.564 120.200 -0.187 0.000 2.051 176 E HA -0.081 4.270 4.350 0.002 0.000 0.192 176 E C 2.539 178.936 176.600 -0.338 0.000 0.991 176 E CA 1.118 57.397 56.400 -0.203 0.000 0.799 176 E CB -0.230 29.396 29.700 -0.123 0.000 0.748 176 E HN 0.667 nan 8.360 nan 0.000 0.449 177 A N 0.553 123.097 122.820 -0.460 0.000 1.969 177 A HA -0.111 4.210 4.320 0.002 0.000 0.218 177 A C 2.375 179.415 177.584 -0.907 0.000 1.169 177 A CA 0.918 52.554 52.037 -0.669 0.000 0.635 177 A CB -0.391 18.155 19.000 -0.758 0.000 0.810 177 A HN 0.108 nan 8.150 nan 0.000 0.445 178 V N -0.108 119.260 119.914 -0.909 0.000 2.229 178 V HA -0.228 3.893 4.120 0.002 0.000 0.243 178 V C 3.057 178.856 176.094 -0.493 0.000 1.042 178 V CA 1.957 63.775 62.300 -0.804 0.000 1.000 178 V CB -1.380 29.827 31.823 -1.026 0.000 0.637 178 V HN 0.573 nan 8.190 nan 0.000 0.446 179 A N 0.092 122.685 122.820 -0.379 0.000 2.032 179 A HA -0.223 4.098 4.320 0.002 0.000 0.221 179 A C 2.250 179.702 177.584 -0.221 0.000 1.165 179 A CA 2.508 54.406 52.037 -0.233 0.000 0.645 179 A CB -0.670 18.229 19.000 -0.169 0.000 0.807 179 A HN 0.598 nan 8.150 nan 0.000 0.453 180 K N -0.745 119.485 120.400 -0.283 0.000 2.444 180 K HA 0.142 4.463 4.320 0.002 0.000 0.193 180 K C 0.525 176.977 176.600 -0.246 0.000 1.024 180 K CA 0.657 56.800 56.287 -0.239 0.000 1.077 180 K CB -0.320 32.033 32.500 -0.245 0.000 0.833 180 K HN 0.514 nan 8.250 nan 0.000 0.517 181 N N 0.931 119.442 118.700 -0.315 0.000 2.664 181 N HA 0.147 4.888 4.740 0.002 0.000 0.287 181 N C -3.120 172.285 175.510 -0.175 0.000 1.869 181 N CA -1.030 51.869 53.050 -0.251 0.000 0.832 181 N CB 1.816 40.029 38.487 -0.457 0.000 1.293 181 N HN 0.263 nan 8.380 nan 0.000 0.498 182 P HA 0.151 nan 4.420 nan 0.000 0.271 182 P C -2.654 174.652 177.300 0.010 0.000 1.233 182 P CA -0.601 62.467 63.100 -0.053 0.000 0.789 182 P CB -0.174 31.498 31.700 -0.047 0.000 0.951 183 P HA 0.120 nan 4.420 nan 0.000 0.268 183 P C -0.331 176.998 177.300 0.049 0.000 1.205 183 P CA 0.438 63.589 63.100 0.085 0.000 0.771 183 P CB 0.444 32.203 31.700 0.098 0.000 0.858 184 L N -0.065 121.185 121.223 0.045 0.000 2.389 184 L HA 0.672 5.013 4.340 0.002 0.000 0.249 184 L C -1.085 175.726 176.870 -0.099 0.000 1.083 184 L CA -1.479 53.328 54.840 -0.055 0.000 0.876 184 L CB 1.282 43.261 42.059 -0.134 0.000 1.489 184 L HN 0.082 nan 8.230 nan 0.000 0.412 185 L N 0.689 121.795 121.223 -0.195 0.000 2.334 185 L HA 0.644 4.985 4.340 0.002 0.000 0.276 185 L C -0.895 175.761 176.870 -0.358 0.000 1.014 185 L CA -0.598 54.149 54.840 -0.154 0.000 0.815 185 L CB 1.499 43.537 42.059 -0.034 0.000 1.268 185 L HN 0.542 nan 8.230 nan 0.000 0.428 186 H N 1.778 120.855 119.070 0.012 0.000 2.806 186 H HA 0.357 4.914 4.556 0.002 0.000 0.367 186 H C -2.487 172.948 175.328 0.178 0.000 1.136 186 H CA -1.751 54.334 56.048 0.062 0.000 1.178 186 H CB 2.606 32.369 29.762 0.001 0.000 1.718 186 H HN 0.321 nan 8.280 nan 0.000 0.540 187 P HA -0.030 nan 4.420 nan 0.000 0.268 187 P C 0.988 178.461 177.300 0.288 0.000 1.204 187 P CA -0.020 63.213 63.100 0.222 0.000 0.768 187 P CB 1.445 33.242 31.700 0.161 0.000 0.842 188 V N 3.080 123.112 119.914 0.197 0.000 2.490 188 V HA -0.131 3.990 4.120 0.002 0.000 0.250 188 V C 1.196 177.404 176.094 0.191 0.000 1.061 188 V CA 1.533 63.956 62.300 0.204 0.000 1.064 188 V CB -0.114 31.779 31.823 0.115 0.000 0.670 188 V HN 0.366 nan 8.190 nan 0.000 0.461 189 V N 1.021 120.976 119.914 0.070 0.000 2.376 189 V HA 0.411 4.532 4.120 0.002 0.000 0.287 189 V C -0.001 176.108 176.094 0.026 0.000 1.015 189 V CA -0.725 61.596 62.300 0.035 0.000 0.834 189 V CB 1.552 33.311 31.823 -0.107 0.000 1.001 189 V HN 0.365 nan 8.190 nan 0.000 0.428 190 R N 2.855 123.355 120.500 0.000 0.000 2.486 190 R HA 0.645 4.986 4.340 0.002 0.000 0.286 190 R C -0.454 175.710 176.300 -0.227 0.000 0.999 190 R CA -0.260 55.725 56.100 -0.192 0.000 0.993 190 R CB 1.434 31.412 30.300 -0.537 0.000 1.084 190 R HN 0.682 nan 8.270 nan 0.000 0.487 191 T N 2.947 117.265 114.554 -0.393 0.000 2.829 191 T HA 0.129 4.480 4.350 0.002 0.000 0.282 191 T C -0.685 173.713 174.700 -0.504 0.000 0.990 191 T CA -0.474 61.390 62.100 -0.393 0.000 1.028 191 T CB 0.721 69.352 68.868 -0.395 0.000 0.951 191 T HN 0.441 nan 8.240 nan 0.000 0.460 192 H N 4.590 123.464 119.070 -0.326 0.000 2.975 192 H HA 0.136 4.693 4.556 0.002 0.000 0.303 192 H C -1.805 173.428 175.328 -0.157 0.000 1.023 192 H CA -2.015 53.889 56.048 -0.240 0.000 1.473 192 H CB 1.153 30.826 29.762 -0.148 0.000 1.498 192 H HN 0.325 nan 8.280 nan 0.000 0.549 193 P HA -0.232 nan 4.420 nan 0.000 0.217 193 P C 1.323 178.769 177.300 0.244 0.000 1.158 193 P CA 1.392 64.672 63.100 0.300 0.000 0.887 193 P CB 0.481 32.330 31.700 0.248 0.000 0.792 194 V N -0.729 119.306 119.914 0.200 0.000 2.403 194 V HA -0.097 4.024 4.120 0.002 0.000 0.239 194 V C 2.499 178.448 176.094 -0.241 0.000 1.041 194 V CA 1.943 64.205 62.300 -0.063 0.000 1.051 194 V CB -1.497 30.262 31.823 -0.107 0.000 0.704 194 V HN 0.181 nan 8.190 nan 0.000 0.472 195 S N 0.765 116.087 115.700 -0.629 0.000 2.406 195 S HA 0.068 4.539 4.470 0.002 0.000 0.228 195 S C 1.846 176.349 174.600 -0.160 0.000 1.020 195 S CA 1.171 59.130 58.200 -0.400 0.000 0.965 195 S CB -0.183 62.721 63.200 -0.494 0.000 0.798 195 S HN 1.384 nan 8.310 nan 0.000 0.488 196 G N 1.136 109.898 108.800 -0.064 0.000 2.155 196 G HA2 -0.293 3.668 3.960 0.002 0.000 0.257 196 G HA3 -0.293 3.668 3.960 0.002 0.000 0.257 196 G C 0.027 174.906 174.900 -0.035 0.000 0.983 196 G CA 0.530 45.624 45.100 -0.010 0.000 0.676 196 G HN 0.628 nan 8.290 nan 0.000 0.528 197 K N 0.263 120.648 120.400 -0.026 0.000 2.202 197 K HA 0.363 4.684 4.320 0.002 0.000 0.264 197 K C 0.587 177.116 176.600 -0.119 0.000 1.010 197 K CA -0.309 55.944 56.287 -0.057 0.000 0.940 197 K CB 0.336 32.816 32.500 -0.033 0.000 0.983 197 K HN 0.175 nan 8.250 nan 0.000 0.475 198 Q N 0.657 120.316 119.800 -0.235 0.000 2.235 198 Q HA 0.528 4.869 4.340 0.002 0.000 0.250 198 Q C -0.840 174.840 176.000 -0.534 0.000 0.909 198 Q CA -0.387 55.131 55.803 -0.474 0.000 0.910 198 Q CB 1.921 30.154 28.738 -0.842 0.000 1.223 198 Q HN 0.664 nan 8.270 nan 0.000 0.432 199 A N 2.240 124.821 122.820 -0.398 0.000 2.574 199 A HA 0.536 4.857 4.320 0.002 0.000 0.297 199 A C -1.009 176.617 177.584 0.070 0.000 1.062 199 A CA -0.738 51.227 52.037 -0.120 0.000 0.686 199 A CB 1.010 19.982 19.000 -0.045 0.000 1.285 199 A HN 0.634 nan 8.150 nan 0.000 0.403 200 L N 0.967 122.313 121.223 0.205 0.000 2.456 200 L HA 0.262 4.603 4.340 0.002 0.000 0.272 200 L C -0.078 176.970 176.870 0.297 0.000 1.189 200 L CA 0.312 55.304 54.840 0.254 0.000 0.846 200 L CB 0.392 42.584 42.059 0.221 0.000 1.111 200 L HN 0.755 nan 8.230 nan 0.000 0.475 201 F N 4.063 124.088 119.950 0.125 0.000 2.749 201 F HA 0.339 4.867 4.527 0.002 0.000 0.380 201 F C -0.288 175.658 175.800 0.244 0.000 1.365 201 F CA -0.733 57.352 58.000 0.142 0.000 1.186 201 F CB 0.644 39.696 39.000 0.087 0.000 1.080 201 F HN 0.094 nan 8.300 nan 0.000 0.513 202 V N 0.453 120.422 119.914 0.092 0.000 2.864 202 V HA 0.766 4.887 4.120 0.002 0.000 0.314 202 V C -1.104 175.043 176.094 0.088 0.000 1.073 202 V CA -0.749 61.610 62.300 0.098 0.000 0.956 202 V CB 1.926 33.881 31.823 0.221 0.000 1.023 202 V HN 0.467 nan 8.190 nan 0.000 0.435 203 N N -0.369 118.354 118.700 0.039 0.000 2.336 203 N HA 0.319 5.060 4.740 0.002 0.000 0.290 203 N C 0.265 175.608 175.510 -0.278 0.000 1.058 203 N CA -0.404 52.627 53.050 -0.032 0.000 0.865 203 N CB 2.076 40.539 38.487 -0.040 0.000 1.581 203 N HN 0.825 nan 8.380 nan 0.000 0.480 204 E N 1.885 121.652 120.200 -0.721 0.000 2.187 204 E HA -0.222 4.129 4.350 0.002 0.000 0.199 204 E C 1.620 177.865 176.600 -0.592 0.000 1.004 204 E CA 1.851 57.465 56.400 -1.310 0.000 0.813 204 E CB -0.480 28.629 29.700 -0.985 0.000 0.736 204 E HN 0.840 nan 8.360 nan 0.000 0.468 205 G N -0.507 108.043 108.800 -0.417 0.000 2.440 205 G HA2 -0.237 3.724 3.960 0.002 0.000 0.218 205 G HA3 -0.237 3.724 3.960 0.002 0.000 0.218 205 G C 1.009 175.544 174.900 -0.608 0.000 1.154 205 G CA 1.162 45.930 45.100 -0.553 0.000 0.767 205 G HN 0.310 nan 8.290 nan 0.000 0.552 206 F N -0.364 119.550 119.950 -0.061 0.000 2.729 206 F HA 0.276 4.803 4.527 0.002 0.000 0.304 206 F C 1.215 176.956 175.800 -0.099 0.000 1.008 206 F CA -0.515 57.482 58.000 -0.004 0.000 1.188 206 F CB -0.416 38.675 39.000 0.152 0.000 0.980 206 F HN -0.252 nan 8.300 nan 0.000 0.627 207 T N 1.558 116.053 114.554 -0.098 0.000 2.831 207 T HA 0.099 4.450 4.350 0.002 0.000 0.291 207 T C 1.445 176.251 174.700 0.176 0.000 0.981 207 T CA 1.054 63.105 62.100 -0.081 0.000 1.174 207 T CB 0.760 69.664 68.868 0.061 0.000 0.929 207 T HN 0.430 nan 8.240 nan 0.000 0.532 208 T N 1.181 115.839 114.554 0.173 0.000 3.034 208 T HA 0.172 4.523 4.350 0.002 0.000 0.248 208 T C 0.610 175.404 174.700 0.156 0.000 1.040 208 T CA -0.360 61.846 62.100 0.175 0.000 1.107 208 T CB 0.258 69.219 68.868 0.156 0.000 0.932 208 T HN 0.793 nan 8.240 nan 0.000 0.474 209 R N 0.001 120.586 120.500 0.143 0.000 2.833 209 R HA 0.385 4.726 4.340 0.002 0.000 0.259 209 R C -1.957 174.404 176.300 0.101 0.000 1.047 209 R CA -0.918 55.243 56.100 0.101 0.000 0.916 209 R CB 0.196 30.547 30.300 0.086 0.000 1.259 209 R HN 0.187 nan 8.270 nan 0.000 0.482 210 I N 3.120 123.729 120.570 0.066 0.000 2.347 210 I HA 0.037 4.208 4.170 0.002 0.000 0.294 210 I C 1.677 177.827 176.117 0.055 0.000 1.090 210 I CA -0.368 60.972 61.300 0.066 0.000 1.314 210 I CB 1.693 39.713 38.000 0.034 0.000 1.423 210 I HN 0.563 nan 8.210 nan 0.000 0.503 211 V N 5.905 125.860 119.914 0.068 0.000 2.867 211 V HA -0.189 3.932 4.120 0.002 0.000 0.260 211 V C 1.033 177.148 176.094 0.036 0.000 1.099 211 V CA 1.844 64.176 62.300 0.054 0.000 1.122 211 V CB -0.386 31.473 31.823 0.061 0.000 0.708 211 V HN 0.712 nan 8.190 nan 0.000 0.490 212 D N 0.593 121.010 120.400 0.029 0.000 2.722 212 D HA 0.287 4.928 4.640 0.002 0.000 0.239 212 D C -0.161 176.138 176.300 -0.001 0.000 1.249 212 D CA 0.485 54.493 54.000 0.014 0.000 0.830 212 D CB 0.696 41.504 40.800 0.014 0.000 1.025 212 D HN 0.496 nan 8.370 nan 0.000 0.486 213 V N -2.950 116.964 119.914 -0.000 0.000 3.282 213 V HA 0.434 4.555 4.120 0.002 0.000 0.295 213 V C 0.140 176.232 176.094 -0.003 0.000 1.451 213 V CA -1.332 60.960 62.300 -0.012 0.000 1.062 213 V CB 1.365 33.173 31.823 -0.026 0.000 1.128 213 V HN 0.088 nan 8.190 nan 0.000 0.456 214 S N -0.629 115.066 115.700 -0.008 0.000 2.573 214 S HA 0.151 4.622 4.470 0.002 0.000 0.277 214 S C 0.948 175.551 174.600 0.005 0.000 1.346 214 S CA 0.836 59.035 58.200 -0.001 0.000 1.034 214 S CB 0.785 63.982 63.200 -0.004 0.000 0.879 214 S HN 1.114 nan 8.310 nan 0.000 0.528 215 E N 1.550 121.757 120.200 0.012 0.000 2.065 215 E HA -0.239 4.112 4.350 0.002 0.000 0.201 215 E C 1.568 178.177 176.600 0.015 0.000 1.016 215 E CA 1.456 57.867 56.400 0.018 0.000 0.818 215 E CB -0.075 29.639 29.700 0.022 0.000 0.749 215 E HN 0.609 nan 8.360 nan 0.000 0.453 216 K N 0.330 120.736 120.400 0.011 0.000 2.147 216 K HA -0.147 4.174 4.320 0.002 0.000 0.205 216 K C 2.029 178.629 176.600 0.001 0.000 1.049 216 K CA 1.103 57.395 56.287 0.009 0.000 0.936 216 K CB -0.130 32.374 32.500 0.007 0.000 0.722 216 K HN 0.282 nan 8.250 nan 0.000 0.446 217 E N 0.359 120.555 120.200 -0.006 0.000 2.046 217 E HA -0.115 4.236 4.350 0.002 0.000 0.190 217 E C 2.078 178.667 176.600 -0.018 0.000 0.982 217 E CA 1.094 57.483 56.400 -0.019 0.000 0.800 217 E CB -0.039 29.643 29.700 -0.030 0.000 0.756 217 E HN 0.118 nan 8.360 nan 0.000 0.449 218 S N 0.552 116.246 115.700 -0.010 0.000 2.370 218 S HA -0.253 4.218 4.470 0.002 0.000 0.226 218 S C 2.000 176.590 174.600 -0.017 0.000 1.033 218 S CA 1.477 59.672 58.200 -0.009 0.000 1.011 218 S CB -0.189 63.018 63.200 0.011 0.000 0.852 218 S HN 0.257 nan 8.310 nan 0.000 0.457 219 E N 0.609 120.808 120.200 -0.001 0.000 2.051 219 E HA -0.140 4.211 4.350 0.002 0.000 0.192 219 E C 2.193 178.791 176.600 -0.004 0.000 0.991 219 E CA 1.212 57.614 56.400 0.003 0.000 0.799 219 E CB -0.449 29.264 29.700 0.022 0.000 0.748 219 E HN 0.591 nan 8.360 nan 0.000 0.449 220 A N 1.418 124.240 122.820 0.004 0.000 1.877 220 A HA -0.155 4.166 4.320 0.002 0.000 0.216 220 A C 2.384 179.988 177.584 0.033 0.000 1.186 220 A CA 1.285 53.334 52.037 0.019 0.000 0.620 220 A CB -0.748 18.259 19.000 0.013 0.000 0.822 220 A HN 0.304 nan 8.150 nan 0.000 0.443 221 L N -0.651 120.577 121.223 0.008 0.000 2.046 221 L HA -0.166 4.175 4.340 0.002 0.000 0.208 221 L C 2.543 179.409 176.870 -0.007 0.000 1.077 221 L CA 1.009 55.872 54.840 0.039 0.000 0.747 221 L CB -0.510 41.547 42.059 -0.002 0.000 0.896 221 L HN 0.381 nan 8.230 nan 0.000 0.432 222 L N -1.132 119.987 121.223 -0.174 0.000 2.141 222 L HA -0.159 4.182 4.340 0.002 0.000 0.209 222 L C 2.689 179.224 176.870 -0.559 0.000 1.094 222 L CA 0.819 55.320 54.840 -0.565 0.000 0.763 222 L CB -0.436 41.220 42.059 -0.672 0.000 0.908 222 L HN 0.222 nan 8.230 nan 0.000 0.437 223 S N 0.072 115.673 115.700 -0.165 0.000 2.356 223 S HA -0.207 4.264 4.470 0.002 0.000 0.223 223 S C 1.765 176.398 174.600 0.054 0.000 1.032 223 S CA 1.462 59.660 58.200 -0.002 0.000 1.005 223 S CB -0.409 62.830 63.200 0.065 0.000 0.867 223 S HN 0.402 nan 8.310 nan 0.000 0.449 224 F N 2.356 122.276 119.950 -0.050 0.000 2.075 224 F HA -0.079 4.449 4.527 0.002 0.000 0.297 224 F C 1.839 177.650 175.800 0.019 0.000 1.113 224 F CA 1.303 59.296 58.000 -0.011 0.000 1.218 224 F CB -0.477 38.514 39.000 -0.014 0.000 0.984 224 F HN 0.076 nan 8.300 nan 0.000 0.472 225 L N -0.805 120.424 121.223 0.010 0.000 1.994 225 L HA -0.233 4.108 4.340 0.002 0.000 0.208 225 L C 2.524 179.408 176.870 0.023 0.000 1.071 225 L CA 1.133 55.944 54.840 -0.050 0.000 0.745 225 L CB -0.960 41.121 42.059 0.038 0.000 0.892 225 L HN 0.096 nan 8.230 nan 0.000 0.431 226 F N 0.260 120.208 119.950 -0.004 0.000 2.236 226 F HA -0.231 4.297 4.527 0.002 0.000 0.302 226 F C 2.438 178.187 175.800 -0.086 0.000 1.073 226 F CA 0.891 58.878 58.000 -0.023 0.000 1.336 226 F CB -1.329 37.688 39.000 0.028 0.000 1.040 226 F HN 0.072 nan 8.300 nan 0.000 0.507 227 A N -1.020 121.830 122.820 0.049 0.000 1.887 227 A HA -0.128 4.193 4.320 0.002 0.000 0.212 227 A C 2.024 179.506 177.584 -0.170 0.000 1.198 227 A CA 1.154 53.155 52.037 -0.060 0.000 0.628 227 A CB -1.129 17.828 19.000 -0.072 0.000 0.847 227 A HN 0.389 nan 8.150 nan 0.000 0.449 228 H N 1.237 120.068 119.070 -0.398 0.000 2.357 228 H HA -0.198 4.359 4.556 0.002 0.000 0.296 228 H C 1.630 176.911 175.328 -0.078 0.000 1.108 228 H CA 2.289 58.105 56.048 -0.388 0.000 1.273 228 H CB -0.447 28.896 29.762 -0.699 0.000 1.367 228 H HN 0.527 nan 8.280 nan 0.000 0.498 229 I N -2.062 118.417 120.570 -0.153 0.000 3.083 229 I HA -0.042 4.129 4.170 0.002 0.000 0.273 229 I C 1.755 177.652 176.117 -0.367 0.000 1.297 229 I CA 1.424 62.618 61.300 -0.177 0.000 1.452 229 I CB -0.586 37.290 38.000 -0.206 0.000 1.078 229 I HN 0.076 nan 8.210 nan 0.000 0.484 230 T N 0.204 114.519 114.554 -0.400 0.000 3.014 230 T HA -0.009 4.342 4.350 0.002 0.000 0.263 230 T C 0.886 175.380 174.700 -0.343 0.000 1.078 230 T CA 0.113 61.957 62.100 -0.426 0.000 1.135 230 T CB -0.205 68.510 68.868 -0.255 0.000 0.895 230 T HN 0.387 nan 8.240 nan 0.000 0.480 231 K N 3.290 123.421 120.400 -0.448 0.000 2.477 231 K HA -0.075 4.246 4.320 0.002 0.000 0.275 231 K C -1.503 174.795 176.600 -0.504 0.000 1.054 231 K CA -0.725 55.195 56.287 -0.612 0.000 1.135 231 K CB 0.724 32.508 32.500 -1.194 0.000 0.854 231 K HN 0.043 nan 8.250 nan 0.000 0.484 232 P HA -0.212 nan 4.420 nan 0.000 0.216 232 P C 0.206 177.426 177.300 -0.133 0.000 1.150 232 P CA 1.511 64.510 63.100 -0.167 0.000 0.843 232 P CB 0.234 31.860 31.700 -0.123 0.000 0.787 233 E N -0.872 119.191 120.200 -0.228 0.000 2.209 233 E HA -0.130 4.221 4.350 0.002 0.000 0.196 233 E C 1.290 178.034 176.600 0.240 0.000 0.993 233 E CA 0.952 57.327 56.400 -0.042 0.000 0.819 233 E CB -0.738 28.933 29.700 -0.048 0.000 0.745 233 E HN 0.302 nan 8.360 nan 0.000 0.477 234 F N 0.822 120.810 119.950 0.063 0.000 2.731 234 F HA 0.188 4.716 4.527 0.002 0.000 0.304 234 F C 0.566 176.414 175.800 0.080 0.000 1.133 234 F CA 0.073 58.111 58.000 0.064 0.000 1.380 234 F CB -0.881 38.058 39.000 -0.102 0.000 1.079 234 F HN -0.011 nan 8.300 nan 0.000 0.550 235 Q N -1.680 118.267 119.800 0.245 0.000 2.687 235 Q HA 0.788 5.129 4.340 0.002 0.000 0.305 235 Q C -1.641 174.494 176.000 0.226 0.000 1.006 235 Q CA -1.117 54.827 55.803 0.235 0.000 0.763 235 Q CB 2.835 31.691 28.738 0.195 0.000 1.506 235 Q HN -0.156 nan 8.270 nan 0.000 0.459 236 V N 0.121 120.213 119.914 0.296 0.000 2.925 236 V HA 0.622 4.743 4.120 0.002 0.000 0.311 236 V C -1.001 175.281 176.094 0.313 0.000 1.104 236 V CA -0.763 61.706 62.300 0.281 0.000 0.954 236 V CB 2.108 34.134 31.823 0.339 0.000 1.022 236 V HN 0.709 nan 8.190 nan 0.000 0.427 237 R N 2.751 123.362 120.500 0.185 0.000 2.534 237 R HA 0.427 4.768 4.340 0.002 0.000 0.301 237 R C -1.815 174.493 176.300 0.013 0.000 0.961 237 R CA -0.585 55.583 56.100 0.114 0.000 0.871 237 R CB 1.713 32.025 30.300 0.021 0.000 1.170 237 R HN 0.817 nan 8.270 nan 0.000 0.446 238 W N 6.092 127.207 121.300 -0.307 0.000 2.600 238 W HA 0.365 5.025 4.660 0.001 0.000 0.325 238 W C -1.093 175.058 176.519 -0.613 0.000 1.034 238 W CA -0.982 55.966 57.345 -0.662 0.000 1.226 238 W CB 1.526 30.292 29.460 -1.156 0.000 1.379 238 W HN 0.492 nan 8.180 nan 0.000 0.466 239 R N 5.653 125.499 120.500 -1.090 0.000 2.235 239 R HA 0.158 4.499 4.340 0.002 0.000 0.338 239 R C -0.426 175.431 176.300 -0.738 0.000 1.087 239 R CA -0.406 55.273 56.100 -0.702 0.000 0.948 239 R CB 0.246 30.239 30.300 -0.512 0.000 1.099 239 R HN 0.450 nan 8.270 nan 0.000 0.483 240 W N 2.832 124.006 121.300 -0.211 0.000 2.274 240 W HA -0.039 4.622 4.660 0.002 0.000 0.345 240 W C 0.639 177.123 176.519 -0.058 0.000 1.265 240 W CA 0.258 57.593 57.345 -0.017 0.000 1.293 240 W CB 0.402 29.912 29.460 0.083 0.000 1.175 240 W HN 0.398 nan 8.180 nan 0.000 0.577 241 Q N 2.552 122.586 119.800 0.391 0.000 2.340 241 Q HA 0.313 4.654 4.340 0.002 0.000 0.276 241 Q C -2.455 173.687 176.000 0.237 0.000 1.048 241 Q CA -2.300 53.627 55.803 0.207 0.000 0.832 241 Q CB 2.406 31.221 28.738 0.129 0.000 1.373 241 Q HN -0.012 nan 8.270 nan 0.000 0.409 242 P HA -0.073 nan 4.420 nan 0.000 0.266 242 P C -0.939 176.437 177.300 0.127 0.000 1.186 242 P CA 0.539 63.695 63.100 0.093 0.000 0.767 242 P CB 0.342 32.071 31.700 0.050 0.000 0.820 243 N N -0.659 118.100 118.700 0.098 0.000 2.721 243 N HA -0.194 4.547 4.740 0.002 0.000 0.249 243 N C -0.483 175.138 175.510 0.185 0.000 1.072 243 N CA 1.163 54.281 53.050 0.114 0.000 0.710 243 N CB -1.381 37.162 38.487 0.093 0.000 0.993 243 N HN 0.498 nan 8.380 nan 0.000 0.547 244 D N -0.024 120.541 120.400 0.275 0.000 2.294 244 D HA 0.525 5.166 4.640 0.002 0.000 0.250 244 D C 0.481 177.003 176.300 0.370 0.000 1.058 244 D CA -0.100 54.150 54.000 0.417 0.000 0.950 244 D CB 0.935 42.187 40.800 0.752 0.000 1.158 244 D HN -0.021 nan 8.370 nan 0.000 0.453 245 I N 1.166 121.928 120.570 0.321 0.000 2.533 245 I HA 0.515 4.686 4.170 0.002 0.000 0.290 245 I C -0.655 175.553 176.117 0.153 0.000 1.056 245 I CA -0.862 60.573 61.300 0.225 0.000 1.057 245 I CB 1.216 39.291 38.000 0.126 0.000 1.240 245 I HN 0.327 nan 8.210 nan 0.000 0.423 246 A N 7.862 130.803 122.820 0.202 0.000 2.330 246 A HA 0.884 5.205 4.320 0.002 0.000 0.313 246 A C -0.834 176.744 177.584 -0.009 0.000 1.124 246 A CA -0.437 51.604 52.037 0.006 0.000 0.774 246 A CB 1.088 20.309 19.000 0.369 0.000 1.198 246 A HN 0.589 nan 8.150 nan 0.000 0.465 247 I N 2.419 122.830 120.570 -0.266 0.000 2.499 247 I HA 0.574 4.745 4.170 0.002 0.000 0.288 247 I C -0.969 174.972 176.117 -0.294 0.000 1.048 247 I CA -0.315 60.803 61.300 -0.304 0.000 1.062 247 I CB 1.709 39.515 38.000 -0.322 0.000 1.238 247 I HN 0.942 nan 8.210 nan 0.000 0.426 248 W N 5.169 126.225 121.300 -0.407 0.000 3.107 248 W HA 0.502 5.163 4.660 0.002 0.000 0.331 248 W C -1.266 175.138 176.519 -0.192 0.000 1.204 248 W CA -0.971 56.150 57.345 -0.374 0.000 1.184 248 W CB 0.553 29.728 29.460 -0.475 0.000 1.421 248 W HN 0.278 nan 8.180 nan 0.000 0.544 249 D N 2.128 122.552 120.400 0.041 0.000 2.435 249 D HA 0.014 4.655 4.640 0.002 0.000 0.230 249 D C 0.488 176.908 176.300 0.201 0.000 1.215 249 D CA 0.264 54.277 54.000 0.021 0.000 0.947 249 D CB 0.109 40.933 40.800 0.040 0.000 1.048 249 D HN 0.600 nan 8.370 nan 0.000 0.512 250 N N 2.349 121.127 118.700 0.130 0.000 2.627 250 N HA -0.104 4.637 4.740 0.002 0.000 0.196 250 N C 1.283 176.953 175.510 0.266 0.000 1.268 250 N CA 0.412 53.667 53.050 0.342 0.000 0.904 250 N CB 0.098 38.735 38.487 0.250 0.000 1.016 250 N HN 0.426 nan 8.380 nan 0.000 0.448 251 R N -0.999 119.577 120.500 0.128 0.000 2.397 251 R HA 0.136 4.477 4.340 0.002 0.000 0.241 251 R C 0.251 176.582 176.300 0.052 0.000 0.914 251 R CA 0.511 56.647 56.100 0.060 0.000 1.071 251 R CB 0.202 30.384 30.300 -0.196 0.000 1.116 251 R HN 0.171 nan 8.270 nan 0.000 0.524 252 V N -1.648 118.329 119.914 0.105 0.000 3.157 252 V HA 0.337 4.458 4.120 0.002 0.000 0.361 252 V C -0.402 175.801 176.094 0.183 0.000 1.421 252 V CA 0.009 62.376 62.300 0.111 0.000 1.213 252 V CB 0.038 31.865 31.823 0.007 0.000 1.164 252 V HN 0.312 nan 8.190 nan 0.000 0.559 253 T N -2.996 111.717 114.554 0.265 0.000 2.816 253 T HA 0.749 5.100 4.350 0.002 0.000 0.299 253 T C -1.092 173.785 174.700 0.295 0.000 1.230 253 T CA -0.458 61.817 62.100 0.292 0.000 1.007 253 T CB 2.971 72.079 68.868 0.399 0.000 1.289 253 T HN 0.321 nan 8.240 nan 0.000 0.508 254 Q N 0.235 120.189 119.800 0.257 0.000 2.451 254 Q HA 0.556 4.897 4.340 0.002 0.000 0.281 254 Q C -1.272 174.862 176.000 0.223 0.000 1.099 254 Q CA -1.001 54.904 55.803 0.169 0.000 0.806 254 Q CB 1.916 30.735 28.738 0.135 0.000 1.419 254 Q HN 0.943 nan 8.270 nan 0.000 0.427 255 H N -0.340 118.657 119.070 -0.121 0.000 3.016 255 H HA 0.458 5.015 4.556 0.002 0.000 0.362 255 H C -2.017 172.976 175.328 -0.558 0.000 1.233 255 H CA -0.667 55.096 56.048 -0.474 0.000 1.124 255 H CB 1.249 30.171 29.762 -1.400 0.000 1.850 255 H HN 0.682 nan 8.280 nan 0.000 0.549 256 Y N 0.996 120.772 120.300 -0.873 0.000 2.477 256 Y HA 0.605 5.156 4.550 0.002 0.000 0.347 256 Y C -1.448 174.124 175.900 -0.546 0.000 0.981 256 Y CA -0.603 56.925 58.100 -0.953 0.000 1.033 256 Y CB 2.134 39.484 38.460 -1.849 0.000 1.245 256 Y HN 0.972 nan 8.280 nan 0.000 0.455 257 A N 5.289 127.937 122.820 -0.287 0.000 2.323 257 A HA 0.428 4.749 4.320 0.002 0.000 0.305 257 A C -1.012 176.547 177.584 -0.041 0.000 1.275 257 A CA -0.918 51.085 52.037 -0.056 0.000 0.804 257 A CB 0.009 19.009 19.000 0.001 0.000 1.152 257 A HN 0.780 nan 8.150 nan 0.000 0.487 258 N N 1.477 120.261 118.700 0.139 0.000 2.357 258 N HA 0.180 4.921 4.740 0.002 0.000 0.257 258 N C 0.209 175.724 175.510 0.008 0.000 1.250 258 N CA 0.832 53.958 53.050 0.126 0.000 0.862 258 N CB 0.878 39.444 38.487 0.130 0.000 1.066 258 N HN 0.719 nan 8.380 nan 0.000 0.468 259 A N 2.213 124.954 122.820 -0.132 0.000 2.838 259 A HA 0.256 4.577 4.320 0.002 0.000 0.337 259 A C -0.279 177.105 177.584 -0.333 0.000 1.383 259 A CA -0.618 51.200 52.037 -0.366 0.000 0.985 259 A CB -0.199 18.615 19.000 -0.311 0.000 1.157 259 A HN 0.633 nan 8.150 nan 0.000 0.497 260 D N -0.257 119.939 120.400 -0.341 0.000 3.118 260 D HA 0.053 4.694 4.640 0.002 0.000 0.352 260 D C -0.309 175.954 176.300 -0.060 0.000 1.498 260 D CA -0.066 53.838 54.000 -0.160 0.000 0.759 260 D CB -1.024 39.750 40.800 -0.043 0.000 1.251 260 D HN 0.497 nan 8.370 nan 0.000 0.504 261 Y N -2.183 118.111 120.300 -0.010 0.000 2.476 261 Y HA 0.446 4.997 4.550 0.002 0.000 0.261 261 Y C 0.122 176.018 175.900 -0.007 0.000 1.077 261 Y CA -0.916 57.181 58.100 -0.005 0.000 1.240 261 Y CB -0.099 38.362 38.460 0.001 0.000 1.317 261 Y HN -0.125 nan 8.280 nan 0.000 0.540 262 L N 4.758 125.940 121.223 -0.068 0.000 2.483 262 L HA 0.152 4.493 4.340 0.002 0.000 0.275 262 L C -0.788 176.103 176.870 0.034 0.000 1.220 262 L CA -1.144 53.712 54.840 0.027 0.000 0.833 262 L CB 0.237 42.241 42.059 -0.092 0.000 1.102 262 L HN 0.104 nan 8.230 nan 0.000 0.490 263 P HA -0.106 nan 4.420 nan 0.000 0.229 263 P C 0.023 177.396 177.300 0.121 0.000 1.160 263 P CA 0.358 63.502 63.100 0.074 0.000 0.777 263 P CB 0.230 31.955 31.700 0.043 0.000 0.814 264 Q N 0.625 120.501 119.800 0.127 0.000 2.410 264 Q HA -0.071 4.270 4.340 0.002 0.000 0.329 264 Q C 0.607 176.689 176.000 0.137 0.000 1.211 264 Q CA 0.749 56.621 55.803 0.115 0.000 1.015 264 Q CB 0.447 29.248 28.738 0.105 0.000 1.276 264 Q HN 0.168 nan 8.270 nan 0.000 0.436 265 R N 1.241 121.777 120.500 0.059 0.000 2.428 265 R HA 0.431 4.772 4.340 0.002 0.000 0.294 265 R C -0.760 175.484 176.300 -0.093 0.000 1.000 265 R CA -0.399 55.730 56.100 0.049 0.000 0.960 265 R CB 0.962 31.290 30.300 0.047 0.000 1.076 265 R HN 0.571 nan 8.270 nan 0.000 0.475 266 R N 4.494 124.904 120.500 -0.150 0.000 2.533 266 R HA 0.404 4.745 4.340 0.002 0.000 0.288 266 R C -1.438 174.731 176.300 -0.218 0.000 1.039 266 R CA -0.467 55.447 56.100 -0.312 0.000 0.909 266 R CB 1.224 31.101 30.300 -0.705 0.000 1.195 266 R HN 0.555 nan 8.270 nan 0.000 0.438 267 I N 5.481 125.918 120.570 -0.221 0.000 2.418 267 I HA 0.438 4.609 4.170 0.002 0.000 0.287 267 I C -0.627 175.313 176.117 -0.295 0.000 1.008 267 I CA -0.774 60.403 61.300 -0.206 0.000 1.104 267 I CB 1.866 39.764 38.000 -0.169 0.000 1.264 267 I HN 0.433 nan 8.210 nan 0.000 0.438 268 M N 5.068 124.515 119.600 -0.255 0.000 2.457 268 M HA 0.475 4.956 4.480 0.002 0.000 0.300 268 M C -1.055 175.200 176.300 -0.076 0.000 1.141 268 M CA -0.677 54.470 55.300 -0.254 0.000 0.901 268 M CB 2.002 34.458 32.600 -0.240 0.000 1.687 268 M HN 0.387 nan 8.290 nan 0.000 0.449 269 H N 1.519 120.564 119.070 -0.041 0.000 2.469 269 H HA 0.584 5.141 4.556 0.002 0.000 0.342 269 H C -0.765 174.592 175.328 0.049 0.000 1.115 269 H CA -0.361 55.693 56.048 0.011 0.000 1.204 269 H CB 1.922 31.697 29.762 0.022 0.000 1.492 269 H HN 0.484 nan 8.280 nan 0.000 0.499 270 R N 1.527 122.149 120.500 0.203 0.000 2.561 270 R HA 0.684 5.025 4.340 0.002 0.000 0.297 270 R C -1.252 175.127 176.300 0.132 0.000 0.969 270 R CA -0.929 55.276 56.100 0.175 0.000 0.879 270 R CB 1.391 31.826 30.300 0.224 0.000 1.178 270 R HN 0.711 nan 8.270 nan 0.000 0.445 271 A N 3.020 125.883 122.820 0.071 0.000 2.249 271 A HA 0.392 4.713 4.320 0.002 0.000 0.314 271 A C -0.612 176.974 177.584 0.003 0.000 1.290 271 A CA -0.504 51.559 52.037 0.042 0.000 0.893 271 A CB 0.965 19.970 19.000 0.008 0.000 1.165 271 A HN 0.684 nan 8.150 nan 0.000 0.530 272 T N 3.303 117.903 114.554 0.076 0.000 2.767 272 T HA 0.528 4.879 4.350 0.002 0.000 0.288 272 T C -0.074 174.651 174.700 0.043 0.000 0.963 272 T CA 0.130 62.269 62.100 0.065 0.000 1.019 272 T CB 0.364 69.348 68.868 0.192 0.000 0.923 272 T HN 0.436 nan 8.240 nan 0.000 0.468 273 I N 3.682 124.229 120.570 -0.038 0.000 2.362 273 I HA 0.307 4.478 4.170 0.002 0.000 0.289 273 I C 0.159 176.281 176.117 0.008 0.000 0.994 273 I CA -0.901 60.395 61.300 -0.006 0.000 1.158 273 I CB 1.268 39.236 38.000 -0.053 0.000 1.315 273 I HN 0.394 nan 8.210 nan 0.000 0.451 274 L N 5.424 126.679 121.223 0.054 0.000 2.456 274 L HA 0.340 4.681 4.340 0.002 0.000 0.272 274 L C 0.912 177.806 176.870 0.040 0.000 1.189 274 L CA 0.158 55.025 54.840 0.046 0.000 0.846 274 L CB 0.388 42.492 42.059 0.074 0.000 1.111 274 L HN 0.742 nan 8.230 nan 0.000 0.475 275 G N 0.836 109.651 108.800 0.024 0.000 3.013 275 G HA2 0.463 4.424 3.960 0.002 0.000 0.278 275 G HA3 0.463 4.424 3.960 0.002 0.000 0.278 275 G C -1.059 173.862 174.900 0.035 0.000 1.353 275 G CA -0.509 44.611 45.100 0.033 0.000 1.043 275 G HN 0.628 nan 8.290 nan 0.000 0.523 276 D N -0.776 119.651 120.400 0.046 0.000 2.315 276 D HA 0.180 4.821 4.640 0.002 0.000 0.275 276 D C 0.074 176.408 176.300 0.057 0.000 1.218 276 D CA -0.433 53.602 54.000 0.058 0.000 1.040 276 D CB 0.383 41.235 40.800 0.088 0.000 1.123 276 D HN 0.353 nan 8.370 nan 0.000 0.541 277 K N 0.579 121.034 120.400 0.091 0.000 2.248 277 K HA 0.257 4.578 4.320 0.002 0.000 0.281 277 K C -2.281 174.408 176.600 0.148 0.000 1.054 277 K CA -1.814 54.540 56.287 0.111 0.000 0.903 277 K CB 0.718 33.282 32.500 0.108 0.000 1.077 277 K HN 0.290 nan 8.250 nan 0.000 0.474 278 P HA 0.024 nan 4.420 nan 0.000 0.268 278 P C -1.046 176.276 177.300 0.036 0.000 1.204 278 P CA 0.129 63.130 63.100 -0.165 0.000 0.768 278 P CB 0.139 31.585 31.700 -0.423 0.000 0.842 279 F N 1.229 121.127 119.950 -0.087 0.000 2.668 279 F HA 0.648 5.176 4.527 0.002 0.000 0.309 279 F C -1.717 174.107 175.800 0.039 0.000 1.117 279 F CA -1.584 56.414 58.000 -0.004 0.000 0.951 279 F CB 0.907 39.898 39.000 -0.015 0.000 1.323 279 F HN 0.235 nan 8.300 nan 0.000 0.451 280 Y N 1.271 121.629 120.300 0.097 0.000 2.602 280 Y HA 0.889 5.440 4.550 0.002 0.000 0.330 280 Y C -0.540 175.479 175.900 0.198 0.000 1.114 280 Y CA -0.519 57.594 58.100 0.021 0.000 1.182 280 Y CB 1.769 40.248 38.460 0.033 0.000 1.305 280 Y HN 1.246 nan 8.280 nan 0.000 0.502 281 R N 2.008 121.835 120.500 -1.122 0.000 3.325 281 R HA 0.659 5.000 4.340 0.002 0.000 0.296 281 R C -0.951 174.874 176.300 -0.791 0.000 1.157 281 R CA -0.330 55.367 56.100 -0.673 0.000 1.156 281 R CB -0.591 29.647 30.300 -0.105 0.000 1.293 281 R HN 1.410 nan 8.270 nan 0.000 0.405 282 A N 0.000 122.433 122.820 -0.645 0.000 2.254 282 A HA 0.000 4.321 4.320 0.002 0.000 0.244 282 A CA 0.000 51.897 52.037 -0.233 0.000 0.836 282 A CB 0.000 19.002 19.000 0.002 0.000 0.831 282 A HN 0.000 nan 8.150 nan 0.000 0.486