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 3kk7_1_A DATA FIRST_RESID 36 DATA SEQUENCE TSEIILQERN SSLPRVWSKK TXXXXXXXXX FTDATDFLGC SYAVENGTSI DATA SEQUENCE IGDFANAKYP VVNXKKLLER YPSYINPKEL RTTETKALSY SDFDRLEKNK DATA SEQUENCE TFTKTVKSGF SLNLGPFKFG RQKTIKETFV HNTDDSEKVV HGELSIEVVN DATA SEQUENCE GXLNLQTAPS ALRKIAADYL DELFVDALYN SSXVELXQSY GEFVLTGYYT DATA SEQUENCE GGRASALFYG VDTNSIQFDS KEKDXDVAIN ASYEWKNKKP TXXXXXXXXX DATA SEQUENCE XGNLSIGTKR ENSETITNKF SALSYSIKTL GGAYGYSIST PPYDITNYSI DATA SEQUENCE DLTPWLQSLN DPKTHTXIDL QDGGLYPISD FILEENFKQR YNDTHXDFQY DATA SEQUENCE QESLEEPYIE IIKXYIRKSN SGEKLYDIVP VLNTRQGDKL IFSNPDAASQ DATA SEQUENCE SDEELKANSI PATFLTKSNA IKDEKSKYYQ LKIKADPNKT INPIIQXXLS DATA SEQUENCE FQINNVDEKG XYKFKNANTN IWYIYNPTSX YCFAYYDDDY IPDAYGILDW DATA SEQUENCE VNGIPIKAVT XTTLYQRYKI YGL 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 36 T HA 0.000 nan 4.350 nan 0.000 0.228 36 T C 0.000 174.676 174.700 -0.040 0.000 1.109 36 T CA 0.000 62.077 62.100 -0.039 0.000 1.349 36 T CB 0.000 68.845 68.868 -0.038 0.000 0.612 37 S N 1.227 116.898 115.700 -0.048 0.000 2.573 37 S HA 0.396 4.866 4.470 0.000 0.000 0.244 37 S C 0.226 174.801 174.600 -0.040 0.000 0.984 37 S CA -0.327 57.844 58.200 -0.049 0.000 1.001 37 S CB -0.157 62.999 63.200 -0.072 0.000 0.788 37 S HN 0.707 nan 8.310 nan 0.000 0.456 38 E N 0.951 121.130 120.200 -0.035 0.000 2.338 38 E HA 0.456 4.806 4.350 0.000 0.000 0.272 38 E C -1.074 175.516 176.600 -0.016 0.000 1.029 38 E CA -0.487 55.897 56.400 -0.026 0.000 0.872 38 E CB 0.538 30.209 29.700 -0.048 0.000 1.015 38 E HN 0.425 nan 8.360 nan 0.000 0.417 39 I N 5.158 125.730 120.570 0.003 0.000 2.569 39 I HA 0.285 4.455 4.170 0.000 0.000 0.290 39 I C -0.893 175.222 176.117 -0.003 0.000 1.088 39 I CA -0.525 60.778 61.300 0.004 0.000 1.047 39 I CB 1.564 39.579 38.000 0.025 0.000 1.237 39 I HN 0.572 nan 8.210 nan 0.000 0.421 40 I N 7.605 128.165 120.570 -0.017 0.000 2.496 40 I HA 0.109 4.280 4.170 0.000 0.000 0.285 40 I C 0.787 176.897 176.117 -0.012 0.000 1.080 40 I CA 0.008 61.295 61.300 -0.022 0.000 1.404 40 I CB 0.778 38.762 38.000 -0.026 0.000 1.403 40 I HN 0.593 nan 8.210 nan 0.000 0.539 41 L N 4.759 125.974 121.223 -0.014 0.000 2.515 41 L HA 0.187 4.527 4.340 0.000 0.000 0.223 41 L C 0.573 177.436 176.870 -0.011 0.000 1.079 41 L CA 0.371 55.202 54.840 -0.014 0.000 0.857 41 L CB 0.103 42.146 42.059 -0.025 0.000 1.050 41 L HN 0.658 nan 8.230 nan 0.000 0.476 42 Q N 0.807 120.603 119.800 -0.007 0.000 2.280 42 Q HA 0.203 4.543 4.340 0.000 0.000 0.259 42 Q C -1.046 174.957 176.000 0.006 0.000 0.964 42 Q CA -0.535 55.269 55.803 0.002 0.000 0.844 42 Q CB 2.061 30.805 28.738 0.010 0.000 1.334 42 Q HN 0.017 nan 8.270 nan 0.000 0.423 43 E N 2.492 122.696 120.200 0.008 0.000 2.398 43 E HA 0.040 4.390 4.350 0.000 0.000 0.263 43 E C -0.280 176.337 176.600 0.030 0.000 1.046 43 E CA -0.168 56.239 56.400 0.012 0.000 0.908 43 E CB 0.705 30.413 29.700 0.013 0.000 0.963 43 E HN 0.511 nan 8.360 nan 0.000 0.431 44 R N 3.062 123.586 120.500 0.040 0.000 2.502 44 R HA -0.102 4.238 4.340 0.000 0.000 0.292 44 R C 0.421 176.760 176.300 0.065 0.000 0.998 44 R CA -0.162 55.978 56.100 0.067 0.000 1.056 44 R CB 0.244 30.600 30.300 0.093 0.000 0.939 44 R HN 0.385 nan 8.270 nan 0.000 0.411 45 N N 2.593 121.334 118.700 0.068 0.000 2.301 45 N HA -0.115 4.625 4.740 0.000 0.000 0.267 45 N C 0.430 175.975 175.510 0.058 0.000 1.304 45 N CA 0.807 53.891 53.050 0.057 0.000 0.851 45 N CB 0.772 39.294 38.487 0.058 0.000 1.070 45 N HN 0.727 nan 8.380 nan 0.000 0.483 46 S N 1.530 117.256 115.700 0.042 0.000 2.474 46 S HA -0.128 4.343 4.470 0.000 0.000 0.235 46 S C 1.672 176.291 174.600 0.032 0.000 0.997 46 S CA 0.912 59.135 58.200 0.038 0.000 0.949 46 S CB -0.191 63.025 63.200 0.026 0.000 0.766 46 S HN 0.640 nan 8.310 nan 0.000 0.517 47 S N 0.902 116.620 115.700 0.031 0.000 2.558 47 S HA 0.313 4.783 4.470 0.000 0.000 0.217 47 S C 0.537 175.155 174.600 0.029 0.000 0.975 47 S CA -0.531 57.683 58.200 0.024 0.000 0.912 47 S CB -0.636 62.577 63.200 0.020 0.000 0.776 47 S HN 0.446 nan 8.310 nan 0.000 0.526 48 L N 2.716 123.966 121.223 0.046 0.000 2.456 48 L HA 0.332 4.672 4.340 0.000 0.000 0.272 48 L C -2.032 174.857 176.870 0.032 0.000 1.189 48 L CA -1.908 52.966 54.840 0.056 0.000 0.846 48 L CB -0.139 41.977 42.059 0.096 0.000 1.111 48 L HN 0.100 nan 8.230 nan 0.000 0.475 49 P HA 0.152 nan 4.420 nan 0.000 0.274 49 P C -0.845 176.363 177.300 -0.154 0.000 1.256 49 P CA -0.435 62.628 63.100 -0.062 0.000 0.795 49 P CB 0.473 32.136 31.700 -0.063 0.000 1.038 50 R N 0.267 120.571 120.500 -0.326 0.000 3.752 50 R HA 0.371 4.711 4.340 0.000 0.000 0.291 50 R C -1.002 174.558 176.300 -1.234 0.000 1.433 50 R CA -0.347 55.288 56.100 -0.774 0.000 1.518 50 R CB 0.078 30.143 30.300 -0.392 0.000 1.413 50 R HN 0.215 nan 8.270 nan 0.000 0.676 51 V N 0.885 120.191 119.914 -1.015 0.000 2.407 51 V HA 0.214 4.335 4.120 0.000 0.000 0.291 51 V C -0.034 175.909 176.094 -0.251 0.000 1.018 51 V CA -0.713 61.196 62.300 -0.652 0.000 0.842 51 V CB 1.229 32.891 31.823 -0.267 0.000 0.996 51 V HN 0.645 nan 8.190 nan 0.000 0.426 52 W N 2.837 124.223 121.300 0.143 0.000 3.177 52 W HA 0.347 5.008 4.660 0.000 0.000 0.309 52 W C 0.920 177.617 176.519 0.297 0.000 1.224 52 W CA 0.132 57.585 57.345 0.179 0.000 1.718 52 W CB 0.466 29.971 29.460 0.074 0.000 1.078 52 W HN 0.643 nan 8.180 nan 0.000 0.618 53 S N -0.122 115.764 115.700 0.309 0.000 2.615 53 S HA 0.601 5.071 4.470 0.000 0.000 0.269 53 S C -1.196 173.265 174.600 -0.232 0.000 1.161 53 S CA -1.203 57.105 58.200 0.181 0.000 0.817 53 S CB 2.293 65.582 63.200 0.149 0.000 1.131 53 S HN -0.011 nan 8.310 nan 0.000 0.467 54 K N 0.428 120.686 120.400 -0.237 0.000 2.443 54 K HA 0.639 4.959 4.320 0.000 0.000 0.252 54 K C -0.799 175.733 176.600 -0.113 0.000 0.933 54 K CA -0.660 55.461 56.287 -0.276 0.000 0.792 54 K CB 1.901 34.170 32.500 -0.384 0.000 1.185 54 K HN 0.791 nan 8.250 nan 0.000 0.425 55 K N 2.036 122.380 120.400 -0.093 0.000 2.187 55 K HA 0.274 4.594 4.320 0.000 0.000 0.242 55 K C 0.392 176.958 176.600 -0.056 0.000 1.179 55 K CA 0.157 56.409 56.287 -0.057 0.000 1.097 55 K CB -0.629 31.843 32.500 -0.047 0.000 1.634 55 K HN 0.812 nan 8.250 nan 0.000 0.335 67 T N -0.745 113.815 114.554 0.009 0.000 2.569 67 T HA -0.136 4.214 4.350 0.000 0.000 0.263 67 T C 0.547 175.255 174.700 0.013 0.000 1.074 67 T CA 2.170 64.273 62.100 0.005 0.000 1.176 67 T CB -0.143 68.720 68.868 -0.008 0.000 0.863 67 T HN 0.590 nan 8.240 nan 0.000 0.410 68 D N -0.853 119.549 120.400 0.004 0.000 2.467 68 D HA 0.626 5.266 4.640 0.000 0.000 0.245 68 D C 0.855 177.180 176.300 0.042 0.000 1.038 68 D CA -0.339 53.679 54.000 0.031 0.000 1.038 68 D CB 0.871 41.692 40.800 0.035 0.000 1.278 68 D HN 0.093 nan 8.370 nan 0.000 0.564 69 A N -0.457 122.457 122.820 0.156 0.000 2.125 69 A HA -0.045 4.275 4.320 0.000 0.000 0.219 69 A C 1.876 179.701 177.584 0.401 0.000 1.156 69 A CA 1.983 54.222 52.037 0.338 0.000 0.671 69 A CB -1.231 17.959 19.000 0.318 0.000 0.794 69 A HN 0.723 nan 8.150 nan 0.000 0.459 70 T N -3.669 111.014 114.554 0.216 0.000 3.081 70 T HA -0.006 4.344 4.350 0.000 0.000 0.255 70 T C 0.851 175.657 174.700 0.177 0.000 1.113 70 T CA 0.910 63.137 62.100 0.211 0.000 1.082 70 T CB -0.198 68.732 68.868 0.103 0.000 0.939 70 T HN 0.322 nan 8.240 nan 0.000 0.506 71 D N 0.606 121.018 120.400 0.021 0.000 2.363 71 D HA 0.088 4.729 4.640 0.000 0.000 0.226 71 D C 0.757 176.997 176.300 -0.100 0.000 1.020 71 D CA 0.383 54.366 54.000 -0.028 0.000 0.892 71 D CB -0.222 40.565 40.800 -0.021 0.000 0.900 71 D HN 0.482 nan 8.370 nan 0.000 0.531 72 F N 0.363 120.367 119.950 0.090 0.000 2.710 72 F HA 0.071 4.598 4.527 0.000 0.000 0.298 72 F C 1.083 176.921 175.800 0.063 0.000 1.137 72 F CA -0.326 57.586 58.000 -0.146 0.000 1.444 72 F CB -0.201 38.465 39.000 -0.557 0.000 1.111 72 F HN -0.105 nan 8.300 nan 0.000 0.580 73 L N 0.389 121.852 121.223 0.400 0.000 2.453 73 L HA 0.366 4.706 4.340 0.000 0.000 0.272 73 L C 1.273 178.249 176.870 0.176 0.000 1.182 73 L CA 0.543 55.590 54.840 0.344 0.000 0.858 73 L CB 0.319 42.530 42.059 0.253 0.000 1.120 73 L HN 0.416 nan 8.230 nan 0.000 0.474 74 G N 2.307 111.168 108.800 0.101 0.000 2.162 74 G HA2 -0.271 3.689 3.960 0.000 0.000 0.260 74 G HA3 -0.271 3.689 3.960 0.000 0.000 0.260 74 G C 0.413 175.294 174.900 -0.031 0.000 0.976 74 G CA 0.159 45.249 45.100 -0.017 0.000 0.655 74 G HN 0.762 nan 8.290 nan 0.000 0.533 75 C N 1.444 120.789 119.300 0.073 0.000 2.382 75 C HA 0.756 5.216 4.460 0.000 0.000 0.363 75 C C 1.525 176.581 174.990 0.110 0.000 1.213 75 C CA 0.072 59.170 59.018 0.133 0.000 2.363 75 C CB 1.151 29.029 27.740 0.230 0.000 2.397 75 C HN 1.014 nan 8.230 nan 0.000 0.573 76 S N 1.020 116.830 115.700 0.183 0.000 2.584 76 S HA 0.358 4.828 4.470 0.000 0.000 0.270 76 S C -1.018 173.734 174.600 0.254 0.000 1.346 76 S CA -0.089 58.244 58.200 0.223 0.000 1.018 76 S CB 0.314 63.749 63.200 0.392 0.000 0.899 76 S HN 0.768 nan 8.310 nan 0.000 0.542 77 Y N 0.380 120.774 120.300 0.156 0.000 2.406 77 Y HA 0.556 5.106 4.550 0.000 0.000 0.340 77 Y C -0.556 175.465 175.900 0.202 0.000 0.975 77 Y CA -0.825 57.362 58.100 0.144 0.000 1.056 77 Y CB 1.485 40.035 38.460 0.151 0.000 1.210 77 Y HN 1.034 nan 8.280 nan 0.000 0.448 78 A N 5.501 128.065 122.820 -0.427 0.000 2.249 78 A HA 0.582 4.902 4.320 0.000 0.000 0.314 78 A C -0.474 177.016 177.584 -0.157 0.000 1.290 78 A CA -0.394 51.543 52.037 -0.166 0.000 0.893 78 A CB 0.528 19.431 19.000 -0.162 0.000 1.165 78 A HN 0.760 nan 8.150 nan 0.000 0.530 79 V N 2.309 122.321 119.914 0.163 0.000 2.398 79 V HA -0.064 4.056 4.120 0.000 0.000 0.236 79 V C 2.354 178.533 176.094 0.141 0.000 1.054 79 V CA 1.596 64.027 62.300 0.218 0.000 1.060 79 V CB -0.922 31.139 31.823 0.396 0.000 0.707 79 V HN 1.043 nan 8.190 nan 0.000 0.480 80 E N 0.775 121.084 120.200 0.181 0.000 2.085 80 E HA -0.235 4.115 4.350 0.000 0.000 0.194 80 E C 1.275 177.949 176.600 0.124 0.000 0.994 80 E CA 1.886 58.386 56.400 0.166 0.000 0.801 80 E CB -0.090 29.706 29.700 0.160 0.000 0.743 80 E HN 0.685 nan 8.360 nan 0.000 0.453 81 N N -0.444 118.303 118.700 0.078 0.000 2.273 81 N HA 0.161 4.901 4.740 0.000 0.000 0.231 81 N C -0.120 175.375 175.510 -0.025 0.000 1.134 81 N CA -0.313 52.761 53.050 0.041 0.000 0.856 81 N CB 1.362 39.877 38.487 0.048 0.000 1.068 81 N HN 0.049 nan 8.380 nan 0.000 0.510 82 G N -0.224 108.543 108.800 -0.055 0.000 2.671 82 G HA2 0.094 4.054 3.960 0.000 0.000 0.275 82 G HA3 0.094 4.054 3.960 0.000 0.000 0.275 82 G C 1.056 175.889 174.900 -0.111 0.000 1.368 82 G CA -0.237 44.788 45.100 -0.125 0.000 1.044 82 G HN 0.124 nan 8.290 nan 0.000 0.543 83 T N -2.951 111.523 114.554 -0.134 0.000 3.035 83 T HA 0.005 4.355 4.350 0.000 0.000 0.268 83 T C 1.689 176.341 174.700 -0.080 0.000 1.109 83 T CA 1.867 63.898 62.100 -0.115 0.000 1.119 83 T CB -0.289 68.497 68.868 -0.137 0.000 0.900 83 T HN 2.137 nan 8.240 nan 0.000 0.503 84 S N -0.188 115.484 115.700 -0.047 0.000 2.857 84 S HA -0.122 4.348 4.470 0.000 0.000 0.268 84 S C -0.028 174.628 174.600 0.093 0.000 1.297 84 S CA 0.358 58.552 58.200 -0.010 0.000 1.280 84 S CB -2.688 60.423 63.200 -0.148 0.000 1.562 84 S HN 0.588 nan 8.310 nan 0.000 0.661 85 I N 2.694 123.306 120.570 0.071 0.000 2.337 85 I HA 0.406 4.577 4.170 0.000 0.000 0.291 85 I C 1.007 177.222 176.117 0.163 0.000 1.046 85 I CA -0.943 60.419 61.300 0.104 0.000 1.324 85 I CB 0.550 38.575 38.000 0.041 0.000 1.409 85 I HN 0.363 nan 8.210 nan 0.000 0.494 86 I N 5.924 126.617 120.570 0.204 0.000 2.662 86 I HA 0.127 4.297 4.170 0.000 0.000 0.285 86 I C 1.413 177.624 176.117 0.156 0.000 1.161 86 I CA 0.729 62.154 61.300 0.208 0.000 1.415 86 I CB 0.116 38.218 38.000 0.169 0.000 1.385 86 I HN 0.924 nan 8.210 nan 0.000 0.552 87 G N 3.974 112.872 108.800 0.163 0.000 2.176 87 G HA2 -0.270 3.690 3.960 0.000 0.000 0.253 87 G HA3 -0.270 3.690 3.960 0.000 0.000 0.253 87 G C 0.189 175.139 174.900 0.083 0.000 0.979 87 G CA 0.024 45.171 45.100 0.078 0.000 0.641 87 G HN 0.709 nan 8.290 nan 0.000 0.530 88 D N 0.576 121.034 120.400 0.097 0.000 2.434 88 D HA 0.268 4.908 4.640 0.000 0.000 0.252 88 D C 1.775 177.966 176.300 -0.182 0.000 1.185 88 D CA -0.103 53.865 54.000 -0.052 0.000 0.886 88 D CB -0.160 40.574 40.800 -0.110 0.000 1.148 88 D HN 0.441 nan 8.370 nan 0.000 0.483 89 F N 3.450 123.229 119.950 -0.285 0.000 2.202 89 F HA -0.123 4.404 4.527 0.000 0.000 0.301 89 F C 1.920 177.524 175.800 -0.328 0.000 1.082 89 F CA 0.984 58.641 58.000 -0.573 0.000 1.313 89 F CB -0.906 37.684 39.000 -0.684 0.000 1.024 89 F HN 0.329 nan 8.300 nan 0.000 0.495 90 A N 1.164 123.356 122.820 -1.046 0.000 2.024 90 A HA -0.213 4.108 4.320 0.000 0.000 0.220 90 A C 1.840 179.211 177.584 -0.354 0.000 1.164 90 A CA 1.842 53.494 52.037 -0.641 0.000 0.643 90 A CB -0.922 17.685 19.000 -0.654 0.000 0.806 90 A HN 0.551 nan 8.150 nan 0.000 0.451 91 N N 0.266 118.733 118.700 -0.387 0.000 2.467 91 N HA 0.133 4.873 4.740 0.000 0.000 0.184 91 N C 0.533 175.775 175.510 -0.445 0.000 1.106 91 N CA 0.793 53.544 53.050 -0.497 0.000 0.892 91 N CB -0.367 37.604 38.487 -0.861 0.000 0.969 91 N HN 0.449 nan 8.380 nan 0.000 0.454 92 A N 1.046 123.725 122.820 -0.236 0.000 2.454 92 A HA 0.199 4.519 4.320 0.000 0.000 0.260 92 A C 1.055 178.619 177.584 -0.033 0.000 1.106 92 A CA 0.001 51.989 52.037 -0.081 0.000 0.780 92 A CB 0.732 19.669 19.000 -0.104 0.000 1.044 92 A HN -0.057 nan 8.150 nan 0.000 0.498 93 K N 1.452 121.844 120.400 -0.014 0.000 2.409 93 K HA 0.255 4.575 4.320 0.000 0.000 0.237 93 K C -0.524 175.872 176.600 -0.340 0.000 1.083 93 K CA 1.007 57.145 56.287 -0.248 0.000 0.914 93 K CB -0.192 32.142 32.500 -0.278 0.000 1.300 93 K HN 0.708 nan 8.250 nan 0.000 0.454 94 Y N 0.458 120.853 120.300 0.158 0.000 2.576 94 Y HA 0.361 4.912 4.550 0.000 0.000 0.346 94 Y C -2.349 173.716 175.900 0.276 0.000 1.018 94 Y CA -2.836 55.350 58.100 0.144 0.000 1.050 94 Y CB 1.048 39.419 38.460 -0.148 0.000 1.280 94 Y HN 0.072 nan 8.280 nan 0.000 0.474 95 P HA 0.114 nan 4.420 nan 0.000 0.276 95 P C 0.115 177.547 177.300 0.220 0.000 1.230 95 P CA 0.128 63.391 63.100 0.273 0.000 0.776 95 P CB 1.505 33.328 31.700 0.205 0.000 0.888 96 V N 3.043 122.931 119.914 -0.042 0.000 2.690 96 V HA 0.004 4.124 4.120 0.000 0.000 0.240 96 V C 0.938 176.879 176.094 -0.254 0.000 1.078 96 V CA 0.799 62.825 62.300 -0.457 0.000 1.102 96 V CB 0.103 31.407 31.823 -0.865 0.000 0.800 96 V HN 0.241 nan 8.190 nan 0.000 0.479 97 V N 2.521 122.351 119.914 -0.140 0.000 2.498 97 V HA 0.274 4.394 4.120 0.000 0.000 0.279 97 V C 0.324 176.471 176.094 0.089 0.000 1.048 97 V CA -0.369 61.947 62.300 0.028 0.000 0.967 97 V CB 1.061 32.923 31.823 0.066 0.000 0.988 97 V HN 0.479 nan 8.190 nan 0.000 0.473 101 K N 1.272 121.720 120.400 0.080 0.000 2.057 101 K HA -0.079 4.241 4.320 0.000 0.000 0.207 101 K C 2.098 178.763 176.600 0.108 0.000 1.049 101 K CA 1.535 57.895 56.287 0.122 0.000 0.931 101 K CB -0.043 32.571 32.500 0.190 0.000 0.714 101 K HN 0.182 nan 8.250 nan 0.000 0.440 102 L N 1.461 122.704 121.223 0.034 0.000 2.046 102 L HA -0.140 4.200 4.340 0.000 0.000 0.208 102 L C 1.892 178.594 176.870 -0.280 0.000 1.077 102 L CA 1.589 56.225 54.840 -0.340 0.000 0.747 102 L CB -0.248 41.622 42.059 -0.316 0.000 0.896 102 L HN 0.195 nan 8.230 nan 0.000 0.432 103 L N -1.076 120.079 121.223 -0.113 0.000 2.313 103 L HA -0.089 4.251 4.340 0.000 0.000 0.214 103 L C 2.333 179.159 176.870 -0.073 0.000 1.119 103 L CA 0.650 55.450 54.840 -0.066 0.000 0.809 103 L CB -0.499 41.555 42.059 -0.008 0.000 0.933 103 L HN 0.320 nan 8.230 nan 0.000 0.449 104 E N -0.029 120.127 120.200 -0.073 0.000 2.204 104 E HA -0.240 4.110 4.350 0.000 0.000 0.195 104 E C 2.103 178.622 176.600 -0.136 0.000 0.990 104 E CA 0.851 57.208 56.400 -0.071 0.000 0.821 104 E CB 0.152 29.830 29.700 -0.036 0.000 0.750 104 E HN 0.214 nan 8.360 nan 0.000 0.477 105 R N -0.528 119.816 120.500 -0.260 0.000 2.121 105 R HA 0.034 4.375 4.340 0.000 0.000 0.206 105 R C -0.235 175.719 176.300 -0.577 0.000 1.094 105 R CA 0.868 56.671 56.100 -0.496 0.000 1.055 105 R CB 0.424 30.286 30.300 -0.730 0.000 0.964 105 R HN 0.000 nan 8.270 nan 0.000 0.473 106 Y N 0.613 120.794 120.300 -0.198 0.000 2.787 106 Y HA 0.399 4.949 4.550 0.000 0.000 0.352 106 Y C -1.958 173.914 175.900 -0.047 0.000 1.027 106 Y CA -3.212 54.803 58.100 -0.142 0.000 1.219 106 Y CB 1.629 39.880 38.460 -0.349 0.000 1.110 106 Y HN 0.113 nan 8.280 nan 0.000 0.614 107 P HA -0.153 nan 4.420 nan 0.000 0.222 107 P C 1.399 178.769 177.300 0.117 0.000 1.147 107 P CA 1.558 64.705 63.100 0.079 0.000 0.790 107 P CB 0.259 31.986 31.700 0.045 0.000 0.780 108 S N -2.676 113.122 115.700 0.164 0.000 2.607 108 S HA -0.062 4.408 4.470 0.000 0.000 0.224 108 S C 1.787 176.463 174.600 0.126 0.000 0.969 108 S CA -0.048 58.221 58.200 0.115 0.000 0.927 108 S CB -1.410 61.838 63.200 0.079 0.000 0.772 108 S HN 0.134 nan 8.310 nan 0.000 0.533 109 Y N 0.958 121.250 120.300 -0.014 0.000 2.497 109 Y HA 0.288 4.838 4.550 0.000 0.000 0.292 109 Y C 1.187 177.062 175.900 -0.041 0.000 1.137 109 Y CA 0.177 58.252 58.100 -0.041 0.000 1.285 109 Y CB 0.118 38.555 38.460 -0.040 0.000 0.991 109 Y HN 0.356 nan 8.280 nan 0.000 0.556 110 I N 0.375 121.008 120.570 0.105 0.000 2.607 110 I HA 0.226 4.397 4.170 0.000 0.000 0.305 110 I C -0.740 175.375 176.117 -0.003 0.000 0.995 110 I CA -0.744 60.578 61.300 0.036 0.000 1.148 110 I CB 1.313 39.336 38.000 0.040 0.000 1.323 110 I HN -0.056 nan 8.210 nan 0.000 0.461 111 N N 7.313 125.990 118.700 -0.038 0.000 2.701 111 N HA 0.450 5.191 4.740 0.000 0.000 0.258 111 N C -2.988 172.481 175.510 -0.069 0.000 1.262 111 N CA -1.469 51.551 53.050 -0.049 0.000 0.780 111 N CB 1.572 40.021 38.487 -0.064 0.000 1.380 111 N HN 0.134 nan 8.380 nan 0.000 0.548 112 P HA 0.454 nan 4.420 nan 0.000 0.284 112 P C -1.169 176.107 177.300 -0.040 0.000 1.258 112 P CA -0.354 62.711 63.100 -0.058 0.000 0.824 112 P CB 1.323 33.004 31.700 -0.032 0.000 1.038 113 K N 1.040 121.418 120.400 -0.036 0.000 2.565 113 K HA 0.241 4.561 4.320 0.000 0.000 0.249 113 K C -0.488 176.121 176.600 0.014 0.000 0.958 113 K CA -0.610 55.670 56.287 -0.011 0.000 0.806 113 K CB 2.203 34.694 32.500 -0.015 0.000 1.194 113 K HN 0.429 nan 8.250 nan 0.000 0.434 114 E N 2.883 123.097 120.200 0.024 0.000 2.452 114 E HA 0.049 4.399 4.350 0.000 0.000 0.261 114 E C -0.677 175.956 176.600 0.054 0.000 0.987 114 E CA 0.583 57.008 56.400 0.042 0.000 0.926 114 E CB 0.618 30.338 29.700 0.034 0.000 0.934 114 E HN 0.318 nan 8.360 nan 0.000 0.452 115 L N 3.227 124.495 121.223 0.075 0.000 2.350 115 L HA 0.518 4.858 4.340 0.000 0.000 0.260 115 L C -0.418 176.494 176.870 0.070 0.000 1.015 115 L CA -0.893 53.993 54.840 0.077 0.000 0.821 115 L CB 1.805 43.930 42.059 0.111 0.000 1.370 115 L HN 0.343 nan 8.230 nan 0.000 0.416 116 R N 1.409 121.940 120.500 0.052 0.000 2.855 116 R HA 0.388 4.728 4.340 0.000 0.000 0.261 116 R C -1.209 175.108 176.300 0.028 0.000 1.826 116 R CA -0.441 55.687 56.100 0.046 0.000 1.435 116 R CB 1.354 31.678 30.300 0.040 0.000 1.383 116 R HN 0.809 nan 8.270 nan 0.000 0.583 117 T N -2.319 112.251 114.554 0.026 0.000 2.812 117 T HA 0.681 5.031 4.350 0.000 0.000 0.294 117 T C 0.050 174.762 174.700 0.020 0.000 1.159 117 T CA -0.720 61.383 62.100 0.005 0.000 1.008 117 T CB 2.390 71.252 68.868 -0.011 0.000 1.289 117 T HN 0.254 nan 8.240 nan 0.000 0.514 118 T N -1.519 113.035 114.554 -0.000 0.000 2.916 118 T HA 0.822 5.172 4.350 0.000 0.000 0.292 118 T C -1.166 173.558 174.700 0.041 0.000 1.055 118 T CA -0.683 61.450 62.100 0.056 0.000 1.009 118 T CB 2.157 70.966 68.868 -0.099 0.000 1.118 118 T HN 0.857 nan 8.240 nan 0.000 0.497 119 E N 0.651 120.934 120.200 0.138 0.000 2.304 119 E HA 0.547 4.897 4.350 0.000 0.000 0.277 119 E C -1.227 175.487 176.600 0.190 0.000 0.898 119 E CA -0.534 55.924 56.400 0.096 0.000 0.764 119 E CB 2.034 31.744 29.700 0.018 0.000 1.216 119 E HN 1.004 nan 8.360 nan 0.000 0.419 120 T N 0.780 115.431 114.554 0.161 0.000 2.841 120 T HA 0.811 5.161 4.350 0.000 0.000 0.283 120 T C -0.672 174.089 174.700 0.101 0.000 1.000 120 T CA -1.011 61.187 62.100 0.163 0.000 0.977 120 T CB 1.303 70.318 68.868 0.245 0.000 0.979 120 T HN 0.327 nan 8.240 nan 0.000 0.446 121 K N 1.171 121.616 120.400 0.075 0.000 2.468 121 K HA 0.788 5.108 4.320 0.000 0.000 0.252 121 K C -1.223 175.418 176.600 0.068 0.000 0.932 121 K CA -1.009 55.320 56.287 0.070 0.000 0.794 121 K CB 2.707 35.246 32.500 0.064 0.000 1.241 121 K HN 0.861 nan 8.250 nan 0.000 0.428 122 A N 2.213 125.079 122.820 0.076 0.000 2.386 122 A HA 0.810 5.130 4.320 0.000 0.000 0.311 122 A C -1.794 175.845 177.584 0.092 0.000 1.068 122 A CA -0.695 51.386 52.037 0.073 0.000 0.743 122 A CB 1.182 20.216 19.000 0.057 0.000 1.258 122 A HN 0.543 nan 8.150 nan 0.000 0.429 123 L N 1.339 122.638 121.223 0.126 0.000 2.438 123 L HA 0.709 5.049 4.340 0.000 0.000 0.270 123 L C -0.607 176.406 176.870 0.240 0.000 0.972 123 L CA 0.196 55.140 54.840 0.173 0.000 0.831 123 L CB 2.230 44.399 42.059 0.183 0.000 1.273 123 L HN 0.578 nan 8.230 nan 0.000 0.405 124 S N 3.984 119.811 115.700 0.212 0.000 2.472 124 S HA 0.830 5.300 4.470 0.000 0.000 0.303 124 S C -1.600 173.180 174.600 0.301 0.000 1.099 124 S CA -0.314 57.998 58.200 0.186 0.000 1.077 124 S CB 1.254 64.500 63.200 0.075 0.000 1.031 124 S HN 0.514 nan 8.310 nan 0.000 0.487 125 Y N -1.340 118.990 120.300 0.050 0.000 2.399 125 Y HA 0.540 5.090 4.550 0.000 0.000 0.327 125 Y C 0.205 176.117 175.900 0.020 0.000 1.111 125 Y CA -1.048 57.074 58.100 0.036 0.000 1.047 125 Y CB 0.484 38.952 38.460 0.012 0.000 1.259 125 Y HN 0.397 nan 8.280 nan 0.000 0.434 126 S N 1.844 117.587 115.700 0.073 0.000 2.522 126 S HA 0.046 4.516 4.470 0.000 0.000 0.227 126 S C -0.272 174.317 174.600 -0.019 0.000 0.986 126 S CA 1.156 59.350 58.200 -0.011 0.000 0.929 126 S CB -0.502 62.752 63.200 0.089 0.000 0.769 126 S HN 0.913 nan 8.310 nan 0.000 0.529 127 D N -2.258 118.140 120.400 -0.003 0.000 2.738 127 D HA 0.193 4.833 4.640 0.000 0.000 0.308 127 D C -0.308 175.891 176.300 -0.168 0.000 1.311 127 D CA -0.768 53.153 54.000 -0.131 0.000 0.799 127 D CB -0.410 40.398 40.800 0.014 0.000 1.332 127 D HN -0.077 nan 8.370 nan 0.000 0.441 128 F N 0.042 120.093 119.950 0.168 0.000 2.710 128 F HA 0.150 4.677 4.527 0.000 0.000 0.298 128 F C 1.588 177.430 175.800 0.071 0.000 1.137 128 F CA 0.270 58.332 58.000 0.103 0.000 1.444 128 F CB -0.110 38.907 39.000 0.028 0.000 1.111 128 F HN 0.249 nan 8.300 nan 0.000 0.580 129 D N -0.137 120.360 120.400 0.162 0.000 2.162 129 D HA -0.030 4.610 4.640 0.000 0.000 0.205 129 D C 2.251 178.593 176.300 0.070 0.000 0.964 129 D CA 0.653 54.718 54.000 0.108 0.000 0.847 129 D CB -0.130 40.710 40.800 0.066 0.000 0.988 129 D HN 0.090 nan 8.370 nan 0.000 0.480 130 R N 0.700 121.232 120.500 0.052 0.000 2.241 130 R HA -0.071 4.269 4.340 0.000 0.000 0.224 130 R C 2.117 178.451 176.300 0.057 0.000 1.101 130 R CA 0.061 56.196 56.100 0.058 0.000 0.995 130 R CB -0.739 29.615 30.300 0.090 0.000 0.870 130 R HN 0.217 nan 8.270 nan 0.000 0.463 131 L N 1.866 123.071 121.223 -0.029 0.000 2.089 131 L HA -0.173 4.167 4.340 0.000 0.000 0.213 131 L C 1.321 178.146 176.870 -0.075 0.000 1.079 131 L CA 1.927 56.564 54.840 -0.340 0.000 0.758 131 L CB -0.222 41.652 42.059 -0.308 0.000 0.891 131 L HN 0.019 nan 8.230 nan 0.000 0.433 132 E N -0.241 119.999 120.200 0.066 0.000 2.419 132 E HA -0.039 4.311 4.350 0.000 0.000 0.190 132 E C 1.681 178.321 176.600 0.067 0.000 1.040 132 E CA 0.209 56.673 56.400 0.107 0.000 0.900 132 E CB 0.094 29.893 29.700 0.166 0.000 1.054 132 E HN 0.700 nan 8.360 nan 0.000 0.462 133 K N 0.224 120.657 120.400 0.054 0.000 2.160 133 K HA -0.115 4.205 4.320 0.000 0.000 0.206 133 K C 0.873 177.504 176.600 0.052 0.000 1.047 133 K CA 1.215 57.533 56.287 0.053 0.000 0.930 133 K CB 0.029 32.571 32.500 0.070 0.000 0.720 133 K HN -0.114 nan 8.250 nan 0.000 0.450 134 N N 0.994 119.726 118.700 0.052 0.000 2.235 134 N HA 0.078 4.818 4.740 0.000 0.000 0.209 134 N C -0.787 174.742 175.510 0.032 0.000 1.122 134 N CA 0.091 53.167 53.050 0.045 0.000 0.845 134 N CB 0.666 39.183 38.487 0.051 0.000 1.004 134 N HN 0.219 nan 8.380 nan 0.000 0.499 135 K N -0.586 119.833 120.400 0.033 0.000 3.035 135 K HA -0.192 4.128 4.320 0.000 0.000 0.262 135 K C 0.474 177.068 176.600 -0.010 0.000 1.024 135 K CA 0.738 57.032 56.287 0.011 0.000 0.748 135 K CB -1.887 30.610 32.500 -0.005 0.000 1.247 135 K HN 0.210 nan 8.250 nan 0.000 0.482 136 T N 0.135 114.701 114.554 0.022 0.000 2.684 136 T HA -0.186 4.164 4.350 0.000 0.000 0.267 136 T C 1.237 175.926 174.700 -0.018 0.000 1.036 136 T CA 1.676 63.790 62.100 0.022 0.000 1.148 136 T CB -0.225 68.684 68.868 0.068 0.000 0.863 136 T HN 0.432 nan 8.240 nan 0.000 0.436 137 F N 1.840 121.636 119.950 -0.257 0.000 2.187 137 F HA -0.001 4.526 4.527 0.000 0.000 0.295 137 F C 2.467 178.077 175.800 -0.316 0.000 1.091 137 F CA 1.057 58.781 58.000 -0.460 0.000 1.308 137 F CB -1.059 37.254 39.000 -1.145 0.000 1.030 137 F HN 0.035 nan 8.300 nan 0.000 0.487 138 T N 1.747 116.071 114.554 -0.383 0.000 2.653 138 T HA -0.301 4.049 4.350 0.000 0.000 0.268 138 T C 1.882 176.371 174.700 -0.350 0.000 1.035 138 T CA 2.248 64.131 62.100 -0.363 0.000 1.154 138 T CB -0.520 68.274 68.868 -0.123 0.000 0.862 138 T HN 0.475 nan 8.240 nan 0.000 0.441 139 K N 1.310 121.565 120.400 -0.241 0.000 2.432 139 K HA -0.010 4.310 4.320 0.000 0.000 0.196 139 K C 2.163 178.635 176.600 -0.213 0.000 1.038 139 K CA 1.395 57.577 56.287 -0.175 0.000 0.986 139 K CB -0.401 32.044 32.500 -0.092 0.000 0.782 139 K HN 0.462 nan 8.250 nan 0.000 0.485 140 T N -1.179 113.180 114.554 -0.325 0.000 2.995 140 T HA 0.049 4.399 4.350 0.000 0.000 0.269 140 T C 0.839 175.290 174.700 -0.414 0.000 1.091 140 T CA 0.023 61.926 62.100 -0.328 0.000 1.128 140 T CB -0.227 68.436 68.868 -0.342 0.000 0.891 140 T HN -0.012 nan 8.240 nan 0.000 0.492 141 V N 2.470 122.057 119.914 -0.544 0.000 2.607 141 V HA 0.263 4.383 4.120 0.000 0.000 0.289 141 V C 0.580 176.487 176.094 -0.312 0.000 1.053 141 V CA -1.479 60.507 62.300 -0.523 0.000 0.996 141 V CB 1.287 32.746 31.823 -0.608 0.000 0.995 141 V HN 0.455 nan 8.190 nan 0.000 0.476 142 K N 3.251 123.439 120.400 -0.353 0.000 2.477 142 K HA -0.077 4.243 4.320 0.000 0.000 0.275 142 K C 0.537 177.036 176.600 -0.168 0.000 1.054 142 K CA 0.295 56.354 56.287 -0.380 0.000 1.135 142 K CB 0.144 32.146 32.500 -0.831 0.000 0.854 142 K HN 0.819 nan 8.250 nan 0.000 0.484 143 S N 3.444 119.074 115.700 -0.116 0.000 2.575 143 S HA 0.141 4.611 4.470 0.000 0.000 0.295 143 S C 1.143 175.737 174.600 -0.010 0.000 1.267 143 S CA 1.136 59.308 58.200 -0.048 0.000 1.074 143 S CB -0.164 63.014 63.200 -0.035 0.000 0.829 143 S HN 0.959 nan 8.310 nan 0.000 0.497 144 G N 3.929 112.746 108.800 0.028 0.000 2.234 144 G HA2 -0.257 3.703 3.960 0.000 0.000 0.235 144 G HA3 -0.257 3.703 3.960 0.000 0.000 0.235 144 G C 0.069 175.032 174.900 0.105 0.000 0.997 144 G CA 0.070 45.200 45.100 0.050 0.000 0.623 144 G HN 0.943 nan 8.290 nan 0.000 0.514 145 F N 3.366 123.302 119.950 -0.023 0.000 2.471 145 F HA 0.591 5.118 4.527 0.000 0.000 0.353 145 F C 0.812 176.656 175.800 0.073 0.000 1.113 145 F CA -0.009 58.011 58.000 0.033 0.000 1.262 145 F CB 1.047 40.063 39.000 0.027 0.000 1.146 145 F HN 0.063 nan 8.300 nan 0.000 0.578 146 S N 7.344 122.586 115.700 -0.764 0.000 2.437 146 S HA 0.217 4.687 4.470 0.000 0.000 0.304 146 S C -0.469 173.785 174.600 -0.576 0.000 1.167 146 S CA -0.504 57.384 58.200 -0.520 0.000 1.106 146 S CB -0.081 62.908 63.200 -0.352 0.000 1.099 146 S HN 0.564 nan 8.310 nan 0.000 0.524 147 L N 4.241 125.409 121.223 -0.092 0.000 2.276 147 L HA 0.450 4.790 4.340 0.000 0.000 0.286 147 L C -0.115 176.874 176.870 0.197 0.000 1.061 147 L CA -0.271 54.738 54.840 0.282 0.000 0.807 147 L CB 0.814 43.051 42.059 0.297 0.000 1.177 147 L HN 0.416 nan 8.230 nan 0.000 0.429 148 N N 4.631 123.464 118.700 0.221 0.000 2.420 148 N HA 0.189 4.929 4.740 0.000 0.000 0.249 148 N C 0.497 176.116 175.510 0.181 0.000 1.033 148 N CA -0.036 52.975 53.050 -0.066 0.000 0.944 148 N CB 0.708 38.856 38.487 -0.565 0.000 1.113 148 N HN 0.781 nan 8.380 nan 0.000 0.502 149 L N 2.474 123.818 121.223 0.201 0.000 2.418 149 L HA 0.145 4.485 4.340 0.000 0.000 0.218 149 L C 2.194 179.230 176.870 0.276 0.000 1.125 149 L CA 0.399 55.432 54.840 0.322 0.000 0.835 149 L CB -0.216 42.016 42.059 0.288 0.000 0.953 149 L HN 0.640 nan 8.230 nan 0.000 0.454 150 G N 1.671 110.558 108.800 0.146 0.000 2.529 150 G HA2 -0.248 3.712 3.960 0.000 0.000 0.219 150 G HA3 -0.248 3.712 3.960 0.000 0.000 0.219 150 G C -0.716 174.271 174.900 0.145 0.000 1.177 150 G CA 0.937 46.100 45.100 0.107 0.000 0.773 150 G HN 0.319 nan 8.290 nan 0.000 0.573 151 P HA -0.054 nan 4.420 nan 0.000 0.217 151 P C 1.603 179.037 177.300 0.223 0.000 1.150 151 P CA 0.574 63.785 63.100 0.185 0.000 0.832 151 P CB -0.124 31.692 31.700 0.194 0.000 0.787 152 F N 1.619 121.618 119.950 0.082 0.000 2.102 152 F HA -0.175 4.353 4.527 0.000 0.000 0.298 152 F C 1.806 177.599 175.800 -0.012 0.000 1.105 152 F CA 1.724 59.681 58.000 -0.071 0.000 1.239 152 F CB -0.621 38.234 39.000 -0.242 0.000 0.991 152 F HN -0.231 nan 8.300 nan 0.000 0.474 153 K N -0.795 119.559 120.400 -0.078 0.000 2.097 153 K HA -0.187 4.133 4.320 0.000 0.000 0.205 153 K C 2.102 178.573 176.600 -0.215 0.000 1.050 153 K CA 1.697 57.891 56.287 -0.155 0.000 0.938 153 K CB -0.680 31.875 32.500 0.093 0.000 0.718 153 K HN 0.352 nan 8.250 nan 0.000 0.442 154 F N 1.496 121.320 119.950 -0.211 0.000 2.102 154 F HA -0.125 4.402 4.527 0.000 0.000 0.298 154 F C 2.114 177.751 175.800 -0.271 0.000 1.105 154 F CA 1.832 59.694 58.000 -0.229 0.000 1.239 154 F CB -0.642 38.282 39.000 -0.126 0.000 0.991 154 F HN 0.001 nan 8.300 nan 0.000 0.474 155 G N -0.142 108.546 108.800 -0.187 0.000 2.422 155 G HA2 -0.313 3.647 3.960 0.000 0.000 0.218 155 G HA3 -0.313 3.647 3.960 0.000 0.000 0.218 155 G C 1.656 176.328 174.900 -0.380 0.000 1.146 155 G CA 0.894 45.838 45.100 -0.260 0.000 0.769 155 G HN 0.321 nan 8.290 nan 0.000 0.547 156 R N 0.567 120.787 120.500 -0.466 0.000 2.066 156 R HA -0.026 4.315 4.340 0.000 0.000 0.232 156 R C 2.502 178.597 176.300 -0.341 0.000 1.131 156 R CA 2.131 58.019 56.100 -0.354 0.000 0.955 156 R CB -0.983 29.100 30.300 -0.361 0.000 0.851 156 R HN 0.461 nan 8.270 nan 0.000 0.432 157 Q N 0.243 119.612 119.800 -0.718 0.000 2.096 157 Q HA -0.226 4.114 4.340 0.000 0.000 0.204 157 Q C 1.955 177.611 176.000 -0.573 0.000 0.982 157 Q CA 2.180 57.378 55.803 -1.009 0.000 0.850 157 Q CB -0.143 27.674 28.738 -1.535 0.000 0.901 157 Q HN 0.385 nan 8.270 nan 0.000 0.422 158 K N -0.698 119.318 120.400 -0.640 0.000 2.063 158 K HA -0.144 4.176 4.320 0.000 0.000 0.208 158 K C 1.885 178.317 176.600 -0.280 0.000 1.048 158 K CA 1.863 57.846 56.287 -0.508 0.000 0.928 158 K CB -0.106 32.006 32.500 -0.646 0.000 0.713 158 K HN 0.197 nan 8.250 nan 0.000 0.442 159 T N 2.030 116.443 114.554 -0.234 0.000 2.708 159 T HA -0.107 4.243 4.350 0.000 0.000 0.266 159 T C 1.810 176.474 174.700 -0.060 0.000 1.037 159 T CA 1.296 63.313 62.100 -0.137 0.000 1.146 159 T CB -0.111 68.693 68.868 -0.108 0.000 0.865 159 T HN 0.124 nan 8.240 nan 0.000 0.435 160 I N 1.650 122.227 120.570 0.012 0.000 2.163 160 I HA -0.157 4.013 4.170 0.000 0.000 0.243 160 I C 2.281 178.484 176.117 0.143 0.000 1.085 160 I CA 1.555 62.981 61.300 0.211 0.000 1.347 160 I CB -1.047 37.123 38.000 0.283 0.000 1.044 160 I HN 0.307 nan 8.210 nan 0.000 0.408 161 K N 0.504 120.903 120.400 -0.002 0.000 2.147 161 K HA -0.173 4.147 4.320 0.000 0.000 0.205 161 K C 1.929 178.497 176.600 -0.053 0.000 1.049 161 K CA 1.252 57.521 56.287 -0.030 0.000 0.936 161 K CB -0.084 32.370 32.500 -0.077 0.000 0.722 161 K HN 0.452 nan 8.250 nan 0.000 0.446 162 E N -0.410 119.735 120.200 -0.091 0.000 2.230 162 E HA -0.048 4.302 4.350 0.000 0.000 0.192 162 E C 1.515 178.011 176.600 -0.174 0.000 0.987 162 E CA 0.885 57.214 56.400 -0.119 0.000 0.841 162 E CB 0.297 29.921 29.700 -0.126 0.000 0.783 162 E HN 0.190 nan 8.360 nan 0.000 0.481 163 T N 0.184 114.606 114.554 -0.220 0.000 3.035 163 T HA 0.063 4.413 4.350 0.000 0.000 0.259 163 T C 0.057 174.327 174.700 -0.717 0.000 1.078 163 T CA 0.548 62.364 62.100 -0.475 0.000 1.132 163 T CB 0.074 68.585 68.868 -0.595 0.000 0.900 163 T HN -0.076 nan 8.240 nan 0.000 0.480 164 F N 1.020 120.849 119.950 -0.202 0.000 2.469 164 F HA 0.512 5.039 4.527 0.000 0.000 0.332 164 F C 0.238 175.897 175.800 -0.235 0.000 1.103 164 F CA -1.599 56.243 58.000 -0.264 0.000 0.979 164 F CB 0.828 39.580 39.000 -0.413 0.000 1.137 164 F HN -0.284 nan 8.300 nan 0.000 0.463 165 V N 2.218 122.107 119.914 -0.042 0.000 2.814 165 V HA -0.171 3.949 4.120 0.000 0.000 0.307 165 V C 0.410 176.491 176.094 -0.022 0.000 1.089 165 V CA 0.143 62.421 62.300 -0.037 0.000 1.212 165 V CB -0.161 31.644 31.823 -0.030 0.000 0.912 165 V HN 0.734 nan 8.190 nan 0.000 0.497 166 H N 5.730 124.756 119.070 -0.073 0.000 3.115 166 H HA 0.055 4.611 4.556 0.000 0.000 0.324 166 H C 0.194 175.497 175.328 -0.042 0.000 1.007 166 H CA 0.761 56.775 56.048 -0.057 0.000 1.385 166 H CB 0.175 29.911 29.762 -0.043 0.000 1.351 166 H HN 0.780 nan 8.280 nan 0.000 0.592 167 N N 2.992 121.336 118.700 -0.593 0.000 2.265 167 N HA 0.121 4.862 4.740 0.000 0.000 0.300 167 N C -0.306 174.995 175.510 -0.349 0.000 1.148 167 N CA -0.738 52.111 53.050 -0.335 0.000 0.772 167 N CB 1.961 40.364 38.487 -0.141 0.000 1.434 167 N HN 0.545 nan 8.380 nan 0.000 0.481 168 T N -0.559 113.906 114.554 -0.150 0.000 3.107 168 T HA 0.037 4.387 4.350 0.000 0.000 0.249 168 T C -0.135 174.551 174.700 -0.023 0.000 1.096 168 T CA 0.080 62.136 62.100 -0.073 0.000 1.012 168 T CB -0.198 68.655 68.868 -0.024 0.000 0.977 168 T HN 0.390 nan 8.240 nan 0.000 0.527 169 D N 3.000 123.401 120.400 0.001 0.000 2.525 169 D HA -0.020 4.621 4.640 0.000 0.000 0.235 169 D C 0.101 176.420 176.300 0.031 0.000 1.137 169 D CA 0.318 54.341 54.000 0.040 0.000 0.868 169 D CB 0.511 41.378 40.800 0.112 0.000 1.180 169 D HN 0.165 nan 8.370 nan 0.000 0.465 170 D N 0.696 121.105 120.400 0.015 0.000 2.344 170 D HA -0.053 4.587 4.640 0.000 0.000 0.253 170 D C 1.260 177.563 176.300 0.004 0.000 1.255 170 D CA -0.150 53.855 54.000 0.010 0.000 0.894 170 D CB 0.505 41.304 40.800 -0.001 0.000 1.067 170 D HN 0.222 nan 8.370 nan 0.000 0.492 171 S N 3.449 119.164 115.700 0.025 0.000 2.423 171 S HA -0.261 4.210 4.470 0.000 0.000 0.238 171 S C 1.400 175.994 174.600 -0.010 0.000 1.028 171 S CA 0.973 59.189 58.200 0.026 0.000 1.000 171 S CB -0.254 62.988 63.200 0.070 0.000 0.797 171 S HN 0.605 nan 8.310 nan 0.000 0.487 172 E N 1.487 121.683 120.200 -0.007 0.000 2.160 172 E HA -0.126 4.224 4.350 0.000 0.000 0.195 172 E C 1.873 178.443 176.600 -0.050 0.000 0.991 172 E CA 1.204 57.593 56.400 -0.017 0.000 0.810 172 E CB -0.170 29.523 29.700 -0.011 0.000 0.742 172 E HN 0.734 nan 8.360 nan 0.000 0.466 173 K N 0.499 120.859 120.400 -0.067 0.000 2.426 173 K HA 0.107 4.427 4.320 0.000 0.000 0.193 173 K C 0.510 177.014 176.600 -0.159 0.000 1.028 173 K CA -0.027 56.200 56.287 -0.099 0.000 1.047 173 K CB 0.747 33.200 32.500 -0.078 0.000 0.821 173 K HN -0.109 nan 8.250 nan 0.000 0.513 174 V N 2.095 121.887 119.914 -0.203 0.000 2.555 174 V HA 0.108 4.228 4.120 0.000 0.000 0.286 174 V C -0.098 175.718 176.094 -0.463 0.000 1.044 174 V CA -0.269 61.788 62.300 -0.405 0.000 1.026 174 V CB 1.421 33.012 31.823 -0.386 0.000 0.981 174 V HN -0.082 nan 8.190 nan 0.000 0.480 175 V N 5.307 124.858 119.914 -0.606 0.000 2.925 175 V HA 0.607 4.727 4.120 0.000 0.000 0.311 175 V C -0.853 174.725 176.094 -0.860 0.000 1.104 175 V CA -0.516 61.438 62.300 -0.577 0.000 0.954 175 V CB 2.210 33.906 31.823 -0.213 0.000 1.022 175 V HN 0.952 nan 8.190 nan 0.000 0.427 176 H N 3.399 122.111 119.070 -0.597 0.000 2.616 176 H HA 0.784 5.341 4.556 0.000 0.000 0.353 176 H C 0.039 175.016 175.328 -0.584 0.000 1.170 176 H CA -0.126 55.476 56.048 -0.744 0.000 1.212 176 H CB 2.293 31.258 29.762 -1.329 0.000 1.653 176 H HN 0.940 nan 8.280 nan 0.000 0.537 177 G N 0.132 108.882 108.800 -0.083 0.000 2.667 177 G HA2 0.420 4.380 3.960 0.000 0.000 0.298 177 G HA3 0.420 4.380 3.960 0.000 0.000 0.298 177 G C -1.366 173.794 174.900 0.434 0.000 1.377 177 G CA -0.575 44.599 45.100 0.123 0.000 0.964 177 G HN 0.562 nan 8.290 nan 0.000 0.493 178 E N 0.408 120.848 120.200 0.400 0.000 2.292 178 E HA 0.568 4.919 4.350 0.000 0.000 0.272 178 E C -1.858 174.910 176.600 0.280 0.000 0.881 178 E CA -0.760 55.880 56.400 0.399 0.000 0.754 178 E CB 2.615 32.525 29.700 0.349 0.000 1.201 178 E HN 0.360 nan 8.360 nan 0.000 0.425 179 L N 2.440 123.834 121.223 0.284 0.000 2.362 179 L HA 0.636 4.977 4.340 0.000 0.000 0.271 179 L C -1.355 175.554 176.870 0.066 0.000 1.002 179 L CA -0.286 54.635 54.840 0.136 0.000 0.818 179 L CB 2.141 44.276 42.059 0.127 0.000 1.298 179 L HN 0.406 nan 8.230 nan 0.000 0.420 180 S N 4.611 120.321 115.700 0.017 0.000 2.594 180 S HA 0.762 5.232 4.470 0.000 0.000 0.296 180 S C -1.076 173.522 174.600 -0.003 0.000 1.124 180 S CA -0.517 57.693 58.200 0.018 0.000 1.011 180 S CB 0.672 63.905 63.200 0.055 0.000 1.016 180 S HN 0.516 nan 8.310 nan 0.000 0.485 181 I N 4.054 124.616 120.570 -0.013 0.000 2.439 181 I HA 0.437 4.607 4.170 0.000 0.000 0.285 181 I C -0.629 175.538 176.117 0.082 0.000 1.021 181 I CA -0.386 60.914 61.300 -0.000 0.000 1.091 181 I CB 1.826 39.706 38.000 -0.201 0.000 1.242 181 I HN 0.563 nan 8.210 nan 0.000 0.439 182 E N 5.776 126.085 120.200 0.182 0.000 2.246 182 E HA 0.447 4.798 4.350 0.000 0.000 0.266 182 E C -1.251 175.486 176.600 0.227 0.000 0.880 182 E CA -0.778 55.723 56.400 0.169 0.000 0.762 182 E CB 3.382 33.141 29.700 0.098 0.000 1.180 182 E HN 0.207 nan 8.360 nan 0.000 0.416 183 V N 3.527 123.528 119.914 0.146 0.000 2.333 183 V HA 0.195 4.315 4.120 0.000 0.000 0.274 183 V C -0.115 175.987 176.094 0.013 0.000 1.028 183 V CA -0.671 61.697 62.300 0.112 0.000 0.851 183 V CB 1.202 33.054 31.823 0.048 0.000 1.000 183 V HN 0.428 nan 8.190 nan 0.000 0.456 184 V N 4.823 124.759 119.914 0.037 0.000 2.394 184 V HA 0.363 4.483 4.120 0.000 0.000 0.282 184 V C 0.644 176.775 176.094 0.061 0.000 1.031 184 V CA -0.201 62.117 62.300 0.030 0.000 0.881 184 V CB 1.482 33.295 31.823 -0.016 0.000 0.982 184 V HN 0.909 nan 8.190 nan 0.000 0.451 185 N N 2.381 121.138 118.700 0.095 0.000 2.297 185 N HA 0.336 5.076 4.740 0.000 0.000 0.208 185 N C 0.291 175.893 175.510 0.154 0.000 1.176 185 N CA 0.771 53.911 53.050 0.149 0.000 0.882 185 N CB 1.042 39.692 38.487 0.271 0.000 1.134 185 N HN 0.833 nan 8.380 nan 0.000 0.489 189 N N 1.624 120.181 118.700 -0.239 0.000 2.249 189 N HA 0.791 5.531 4.740 0.000 0.000 0.296 189 N C -1.649 173.795 175.510 -0.109 0.000 1.051 189 N CA -0.575 52.371 53.050 -0.173 0.000 0.815 189 N CB 2.515 40.911 38.487 -0.151 0.000 1.487 189 N HN 0.461 nan 8.380 nan 0.000 0.475 190 L N 1.570 122.742 121.223 -0.085 0.000 2.325 190 L HA 0.474 4.814 4.340 0.000 0.000 0.279 190 L C -0.110 176.687 176.870 -0.121 0.000 1.054 190 L CA -0.510 54.300 54.840 -0.050 0.000 0.804 190 L CB 1.189 43.251 42.059 0.004 0.000 1.200 190 L HN 0.533 nan 8.230 nan 0.000 0.436 191 Q N 1.746 121.453 119.800 -0.155 0.000 2.263 191 Q HA 0.100 4.440 4.340 0.000 0.000 0.289 191 Q C 0.313 176.145 176.000 -0.280 0.000 1.061 191 Q CA 1.347 56.978 55.803 -0.287 0.000 0.927 191 Q CB 0.603 28.985 28.738 -0.592 0.000 1.154 191 Q HN 0.754 nan 8.270 nan 0.000 0.378 192 T N 0.646 115.037 114.554 -0.271 0.000 3.145 192 T HA 0.584 4.934 4.350 0.000 0.000 0.281 192 T C 0.373 174.959 174.700 -0.189 0.000 1.003 192 T CA -0.028 61.889 62.100 -0.305 0.000 0.901 192 T CB 0.207 68.783 68.868 -0.487 0.000 1.112 192 T HN 0.654 nan 8.240 nan 0.000 0.535 193 A N 2.998 125.706 122.820 -0.187 0.000 2.540 193 A HA 0.423 4.744 4.320 0.000 0.000 0.239 193 A C -0.794 176.715 177.584 -0.126 0.000 1.061 193 A CA -0.947 51.010 52.037 -0.133 0.000 0.758 193 A CB 0.061 18.971 19.000 -0.149 0.000 0.991 193 A HN 0.194 nan 8.150 nan 0.000 0.502 194 P HA -0.165 nan 4.420 nan 0.000 0.216 194 P C 1.651 178.887 177.300 -0.107 0.000 1.154 194 P CA 2.026 65.078 63.100 -0.080 0.000 0.865 194 P CB 0.136 31.812 31.700 -0.040 0.000 0.789 195 S N -1.016 114.636 115.700 -0.081 0.000 2.402 195 S HA -0.092 4.378 4.470 0.000 0.000 0.229 195 S C 1.993 176.558 174.600 -0.058 0.000 1.021 195 S CA 1.177 59.344 58.200 -0.056 0.000 0.974 195 S CB -0.902 62.284 63.200 -0.023 0.000 0.800 195 S HN 0.154 nan 8.310 nan 0.000 0.484 196 A N 1.722 124.483 122.820 -0.098 0.000 1.858 196 A HA -0.014 4.306 4.320 0.000 0.000 0.216 196 A C 2.077 179.655 177.584 -0.010 0.000 1.190 196 A CA 1.154 53.161 52.037 -0.049 0.000 0.617 196 A CB -0.802 18.022 19.000 -0.294 0.000 0.827 196 A HN 0.449 nan 8.150 nan 0.000 0.443 197 L N -1.214 119.920 121.223 -0.150 0.000 2.079 197 L HA -0.203 4.137 4.340 0.000 0.000 0.210 197 L C 2.903 179.633 176.870 -0.233 0.000 1.081 197 L CA 1.478 56.156 54.840 -0.271 0.000 0.752 197 L CB -0.499 41.307 42.059 -0.422 0.000 0.896 197 L HN 0.387 nan 8.230 nan 0.000 0.433 198 R N -0.120 120.228 120.500 -0.253 0.000 2.075 198 R HA -0.125 4.215 4.340 0.000 0.000 0.232 198 R C 2.373 178.496 176.300 -0.296 0.000 1.126 198 R CA 0.983 56.821 56.100 -0.437 0.000 0.963 198 R CB -0.096 29.739 30.300 -0.775 0.000 0.858 198 R HN 0.288 nan 8.270 nan 0.000 0.435 199 K N 0.595 120.968 120.400 -0.046 0.000 2.063 199 K HA -0.147 4.173 4.320 0.000 0.000 0.208 199 K C 2.084 178.855 176.600 0.284 0.000 1.048 199 K CA 1.331 57.734 56.287 0.193 0.000 0.928 199 K CB -0.161 32.464 32.500 0.209 0.000 0.713 199 K HN 0.196 nan 8.250 nan 0.000 0.442 200 I N 0.715 121.415 120.570 0.218 0.000 2.226 200 I HA -0.279 3.891 4.170 0.000 0.000 0.245 200 I C 2.513 178.796 176.117 0.277 0.000 1.100 200 I CA 1.063 62.549 61.300 0.309 0.000 1.374 200 I CB -0.410 37.738 38.000 0.246 0.000 1.057 200 I HN 0.136 nan 8.210 nan 0.000 0.413 201 A N 0.905 123.813 122.820 0.146 0.000 1.883 201 A HA -0.228 4.092 4.320 0.000 0.000 0.217 201 A C 2.564 180.259 177.584 0.185 0.000 1.186 201 A CA 2.101 54.231 52.037 0.154 0.000 0.624 201 A CB -0.965 18.055 19.000 0.034 0.000 0.822 201 A HN 0.441 nan 8.150 nan 0.000 0.444 202 A N -1.456 121.460 122.820 0.160 0.000 1.908 202 A HA -0.168 4.152 4.320 0.000 0.000 0.218 202 A C 1.734 179.401 177.584 0.139 0.000 1.181 202 A CA 2.037 54.195 52.037 0.202 0.000 0.627 202 A CB -0.235 18.962 19.000 0.328 0.000 0.818 202 A HN 0.518 nan 8.150 nan 0.000 0.445 203 D N -4.295 116.151 120.400 0.077 0.000 2.453 203 D HA 0.144 4.784 4.640 0.000 0.000 0.256 203 D C -0.339 175.663 176.300 -0.496 0.000 1.152 203 D CA 0.137 54.002 54.000 -0.226 0.000 0.818 203 D CB 0.483 41.044 40.800 -0.397 0.000 1.259 203 D HN 0.489 nan 8.370 nan 0.000 0.531 204 Y N 0.937 121.309 120.300 0.120 0.000 2.706 204 Y HA 0.358 4.908 4.550 0.000 0.000 0.255 204 Y C 0.577 176.551 175.900 0.123 0.000 1.163 204 Y CA -0.232 57.927 58.100 0.099 0.000 1.174 204 Y CB 0.612 39.114 38.460 0.070 0.000 1.200 204 Y HN -0.281 nan 8.280 nan 0.000 0.544 205 L N 1.065 122.425 121.223 0.229 0.000 2.417 205 L HA 0.107 4.447 4.340 0.000 0.000 0.268 205 L C 0.705 177.705 176.870 0.215 0.000 1.158 205 L CA -0.246 54.742 54.840 0.246 0.000 0.819 205 L CB 0.540 42.814 42.059 0.358 0.000 1.112 205 L HN 0.236 nan 8.230 nan 0.000 0.458 206 D N 2.374 122.900 120.400 0.211 0.000 2.455 206 D HA -0.071 4.569 4.640 0.000 0.000 0.241 206 D C 0.971 177.401 176.300 0.216 0.000 1.138 206 D CA -0.102 54.017 54.000 0.198 0.000 0.877 206 D CB 1.176 42.100 40.800 0.206 0.000 1.187 206 D HN 0.762 nan 8.370 nan 0.000 0.451 207 E N 3.303 123.593 120.200 0.149 0.000 2.153 207 E HA -0.182 4.168 4.350 0.000 0.000 0.194 207 E C 1.821 178.469 176.600 0.079 0.000 0.988 207 E CA 0.740 57.207 56.400 0.111 0.000 0.811 207 E CB -0.173 29.578 29.700 0.085 0.000 0.746 207 E HN 0.552 nan 8.360 nan 0.000 0.466 208 L N -0.189 121.104 121.223 0.117 0.000 2.240 208 L HA -0.013 4.327 4.340 0.000 0.000 0.211 208 L C 2.421 179.400 176.870 0.183 0.000 1.106 208 L CA 0.649 55.549 54.840 0.100 0.000 0.793 208 L CB -0.392 41.715 42.059 0.080 0.000 0.927 208 L HN 0.120 nan 8.230 nan 0.000 0.446 209 F N 0.657 120.662 119.950 0.092 0.000 2.146 209 F HA -0.155 4.372 4.527 0.000 0.000 0.298 209 F C 2.223 177.978 175.800 -0.075 0.000 1.096 209 F CA 1.289 59.239 58.000 -0.085 0.000 1.275 209 F CB -0.230 38.674 39.000 -0.159 0.000 1.008 209 F HN -0.263 nan 8.300 nan 0.000 0.480 210 V N 0.626 120.512 119.914 -0.047 0.000 2.332 210 V HA -0.350 3.770 4.120 0.000 0.000 0.248 210 V C 2.116 178.123 176.094 -0.146 0.000 1.055 210 V CA 2.308 64.564 62.300 -0.073 0.000 1.038 210 V CB -0.920 30.963 31.823 0.100 0.000 0.651 210 V HN 0.408 nan 8.190 nan 0.000 0.450 211 D N 0.337 120.629 120.400 -0.181 0.000 2.116 211 D HA -0.204 4.436 4.640 0.000 0.000 0.193 211 D C 2.081 178.291 176.300 -0.149 0.000 0.998 211 D CA 1.732 55.603 54.000 -0.214 0.000 0.836 211 D CB -0.175 40.531 40.800 -0.158 0.000 0.951 211 D HN 0.399 nan 8.370 nan 0.000 0.449 212 A N -0.429 122.287 122.820 -0.175 0.000 1.969 212 A HA -0.047 4.273 4.320 0.000 0.000 0.218 212 A C 2.103 179.498 177.584 -0.315 0.000 1.169 212 A CA 0.870 52.804 52.037 -0.171 0.000 0.635 212 A CB -0.728 18.228 19.000 -0.073 0.000 0.810 212 A HN 0.369 nan 8.150 nan 0.000 0.445 213 L N -1.959 118.965 121.223 -0.499 0.000 2.046 213 L HA -0.111 4.229 4.340 0.000 0.000 0.208 213 L C 2.028 178.527 176.870 -0.618 0.000 1.077 213 L CA 1.922 56.379 54.840 -0.638 0.000 0.747 213 L CB -0.528 41.145 42.059 -0.645 0.000 0.896 213 L HN 0.504 nan 8.230 nan 0.000 0.432 214 Y N -1.884 118.332 120.300 -0.141 0.000 2.481 214 Y HA 0.157 4.707 4.550 0.000 0.000 0.258 214 Y C 1.751 177.693 175.900 0.070 0.000 1.103 214 Y CA 0.129 58.242 58.100 0.021 0.000 1.287 214 Y CB 0.126 38.684 38.460 0.163 0.000 1.108 214 Y HN 0.220 nan 8.280 nan 0.000 0.529 215 N N -0.679 118.100 118.700 0.131 0.000 2.184 215 N HA 0.102 4.842 4.740 0.000 0.000 0.206 215 N C -0.056 175.508 175.510 0.090 0.000 1.151 215 N CA 0.447 53.608 53.050 0.186 0.000 0.878 215 N CB 0.754 39.323 38.487 0.136 0.000 1.014 215 N HN 0.203 nan 8.380 nan 0.000 0.512 216 S N -1.023 114.679 115.700 0.003 0.000 2.685 216 S HA 0.637 5.107 4.470 0.000 0.000 0.282 216 S C 0.055 174.608 174.600 -0.079 0.000 1.159 216 S CA -0.655 57.534 58.200 -0.018 0.000 0.833 216 S CB 1.788 64.972 63.200 -0.027 0.000 1.151 216 S HN 0.076 nan 8.310 nan 0.000 0.485 220 E N 0.691 120.850 120.200 -0.068 0.000 2.077 220 E HA -0.065 4.286 4.350 0.000 0.000 0.193 220 E C 1.199 177.829 176.600 0.051 0.000 0.989 220 E CA 1.243 57.639 56.400 -0.005 0.000 0.800 220 E CB 0.269 29.962 29.700 -0.013 0.000 0.746 220 E HN 0.509 nan 8.360 nan 0.000 0.452 224 S N -0.447 115.351 115.700 0.164 0.000 2.371 224 S HA -0.003 4.467 4.470 0.000 0.000 0.221 224 S C 1.446 176.165 174.600 0.198 0.000 1.036 224 S CA 0.965 59.255 58.200 0.149 0.000 0.965 224 S CB -0.046 63.200 63.200 0.077 0.000 0.845 224 S HN 0.377 nan 8.310 nan 0.000 0.475 225 Y N 1.468 121.917 120.300 0.247 0.000 2.365 225 Y HA 0.345 4.896 4.550 0.000 0.000 0.293 225 Y C 1.740 177.753 175.900 0.189 0.000 1.119 225 Y CA 0.541 58.818 58.100 0.295 0.000 1.203 225 Y CB -0.226 38.404 38.460 0.282 0.000 1.026 225 Y HN 0.568 nan 8.280 nan 0.000 0.549 226 G N 0.205 109.181 108.800 0.292 0.000 2.582 226 G HA2 -0.225 3.735 3.960 0.000 0.000 0.222 226 G HA3 -0.225 3.735 3.960 0.000 0.000 0.222 226 G C 0.047 175.078 174.900 0.218 0.000 1.311 226 G CA -0.063 45.170 45.100 0.221 0.000 0.915 226 G HN 0.219 nan 8.290 nan 0.000 0.528 227 E N -0.760 119.540 120.200 0.166 0.000 2.473 227 E HA 0.455 4.805 4.350 0.000 0.000 0.204 227 E C 0.179 176.516 176.600 -0.439 0.000 0.994 227 E CA 0.401 56.743 56.400 -0.096 0.000 0.945 227 E CB 0.514 30.045 29.700 -0.281 0.000 0.990 227 E HN 0.341 nan 8.360 nan 0.000 0.493 228 F N -0.586 119.494 119.950 0.217 0.000 2.629 228 F HA 0.497 5.024 4.527 0.000 0.000 0.316 228 F C -0.528 175.305 175.800 0.055 0.000 1.081 228 F CA -1.474 56.592 58.000 0.109 0.000 0.954 228 F CB 1.419 40.500 39.000 0.135 0.000 1.337 228 F HN -0.404 nan 8.300 nan 0.000 0.474 229 V N 2.711 122.724 119.914 0.166 0.000 2.459 229 V HA 0.360 4.481 4.120 0.000 0.000 0.295 229 V C -0.240 175.877 176.094 0.038 0.000 1.029 229 V CA -0.888 61.372 62.300 -0.066 0.000 0.874 229 V CB 1.654 33.118 31.823 -0.598 0.000 0.985 229 V HN 0.498 nan 8.190 nan 0.000 0.438 230 L N 4.786 126.038 121.223 0.048 0.000 2.456 230 L HA 0.212 4.553 4.340 0.000 0.000 0.277 230 L C 1.425 178.350 176.870 0.092 0.000 1.124 230 L CA 0.366 55.256 54.840 0.084 0.000 0.880 230 L CB 0.886 43.015 42.059 0.116 0.000 1.192 230 L HN 0.980 nan 8.230 nan 0.000 0.463 231 T N -1.737 112.864 114.554 0.078 0.000 2.955 231 T HA 0.258 4.608 4.350 0.000 0.000 0.251 231 T C 0.662 175.354 174.700 -0.014 0.000 1.002 231 T CA 0.286 62.391 62.100 0.008 0.000 0.970 231 T CB 0.648 69.435 68.868 -0.134 0.000 1.091 231 T HN 0.556 nan 8.240 nan 0.000 0.495 232 G N 1.054 109.865 108.800 0.019 0.000 2.618 232 G HA2 0.579 4.540 3.960 0.000 0.000 0.280 232 G HA3 0.579 4.540 3.960 0.000 0.000 0.280 232 G C -1.252 173.613 174.900 -0.058 0.000 1.458 232 G CA -0.971 44.074 45.100 -0.091 0.000 1.224 232 G HN 0.502 nan 8.290 nan 0.000 0.576 233 Y N 0.734 120.899 120.300 -0.226 0.000 2.677 233 Y HA 0.835 5.385 4.550 0.000 0.000 0.334 233 Y C -1.594 174.101 175.900 -0.342 0.000 1.154 233 Y CA -2.280 55.682 58.100 -0.230 0.000 1.070 233 Y CB 1.230 39.640 38.460 -0.085 0.000 1.294 233 Y HN 0.383 nan 8.280 nan 0.000 0.475 234 Y N 0.404 120.851 120.300 0.244 0.000 2.487 234 Y HA 0.644 5.194 4.550 0.000 0.000 0.337 234 Y C 0.272 176.325 175.900 0.256 0.000 1.076 234 Y CA -0.640 57.550 58.100 0.151 0.000 1.115 234 Y CB 2.330 40.849 38.460 0.099 0.000 1.235 234 Y HN 0.766 nan 8.280 nan 0.000 0.468 235 T N -1.092 113.667 114.554 0.342 0.000 2.912 235 T HA 0.927 5.278 4.350 0.000 0.000 0.288 235 T C 0.122 174.917 174.700 0.157 0.000 1.030 235 T CA -0.094 62.174 62.100 0.279 0.000 1.020 235 T CB 1.930 70.971 68.868 0.287 0.000 1.056 235 T HN 1.103 nan 8.240 nan 0.000 0.480 236 G N 0.204 109.025 108.800 0.035 0.000 2.534 236 G HA2 0.508 4.468 3.960 0.000 0.000 0.142 236 G HA3 0.508 4.468 3.960 0.000 0.000 0.142 236 G C -0.446 174.269 174.900 -0.308 0.000 1.178 236 G CA -0.217 44.690 45.100 -0.322 0.000 1.037 236 G HN 1.270 nan 8.290 nan 0.000 0.474 237 G N -0.639 108.023 108.800 -0.229 0.000 2.519 237 G HA2 0.762 4.722 3.960 0.000 0.000 0.307 237 G HA3 0.762 4.722 3.960 0.000 0.000 0.307 237 G C -0.977 174.066 174.900 0.239 0.000 1.266 237 G CA -0.279 44.840 45.100 0.031 0.000 0.970 237 G HN 0.713 nan 8.290 nan 0.000 0.481 238 R N 0.198 120.974 120.500 0.461 0.000 2.584 238 R HA 0.641 4.982 4.340 0.000 0.000 0.276 238 R C -1.173 175.228 176.300 0.168 0.000 1.046 238 R CA -0.644 55.646 56.100 0.317 0.000 0.906 238 R CB 1.876 32.280 30.300 0.173 0.000 1.215 238 R HN 0.815 nan 8.270 nan 0.000 0.449 239 A N 2.152 124.966 122.820 -0.010 0.000 2.304 239 A HA 0.578 4.898 4.320 0.000 0.000 0.323 239 A C -0.929 176.584 177.584 -0.118 0.000 1.195 239 A CA -0.491 51.385 52.037 -0.268 0.000 0.826 239 A CB 1.726 20.468 19.000 -0.430 0.000 1.184 239 A HN 0.549 nan 8.150 nan 0.000 0.496 240 S N 0.988 116.627 115.700 -0.101 0.000 2.561 240 S HA 0.738 5.208 4.470 0.000 0.000 0.303 240 S C -0.572 174.007 174.600 -0.034 0.000 1.110 240 S CA 0.102 58.284 58.200 -0.030 0.000 1.034 240 S CB 1.040 64.238 63.200 -0.004 0.000 1.010 240 S HN 1.831 nan 8.310 nan 0.000 0.482 241 A N 5.077 127.906 122.820 0.016 0.000 2.374 241 A HA 0.796 5.116 4.320 0.000 0.000 0.305 241 A C -1.202 176.432 177.584 0.083 0.000 1.053 241 A CA -0.668 51.360 52.037 -0.015 0.000 0.726 241 A CB 0.895 19.849 19.000 -0.077 0.000 1.229 241 A HN 0.803 nan 8.150 nan 0.000 0.431 242 L N 1.474 122.723 121.223 0.044 0.000 2.334 242 L HA 0.718 5.058 4.340 0.000 0.000 0.273 242 L C -1.186 175.791 176.870 0.179 0.000 1.013 242 L CA -0.481 54.511 54.840 0.253 0.000 0.816 242 L CB 1.585 43.839 42.059 0.326 0.000 1.278 242 L HN 0.657 nan 8.230 nan 0.000 0.431 243 F N 1.080 121.180 119.950 0.250 0.000 2.532 243 F HA 0.436 4.963 4.527 0.000 0.000 0.321 243 F C -0.662 175.036 175.800 -0.170 0.000 1.089 243 F CA -0.737 57.320 58.000 0.095 0.000 0.926 243 F CB 1.648 40.632 39.000 -0.027 0.000 1.168 243 F HN 0.203 nan 8.300 nan 0.000 0.459 244 Y N 1.419 121.459 120.300 -0.434 0.000 2.349 244 Y HA 0.689 5.240 4.550 0.000 0.000 0.324 244 Y C -0.384 175.273 175.900 -0.405 0.000 1.005 244 Y CA -0.848 56.864 58.100 -0.647 0.000 1.240 244 Y CB 1.376 39.012 38.460 -1.373 0.000 1.117 244 Y HN 0.683 nan 8.280 nan 0.000 0.463 245 G N 3.784 112.190 108.800 -0.658 0.000 2.452 245 G HA2 0.546 4.506 3.960 0.000 0.000 0.324 245 G HA3 0.546 4.506 3.960 0.000 0.000 0.324 245 G C -1.781 172.934 174.900 -0.309 0.000 1.214 245 G CA -0.781 44.055 45.100 -0.440 0.000 0.947 245 G HN 0.464 nan 8.290 nan 0.000 0.478 246 V N 2.822 122.726 119.914 -0.017 0.000 2.311 246 V HA 0.185 4.305 4.120 0.000 0.000 0.275 246 V C -0.176 175.987 176.094 0.115 0.000 1.022 246 V CA -0.869 61.426 62.300 -0.009 0.000 0.830 246 V CB 1.184 33.005 31.823 -0.004 0.000 1.012 246 V HN 0.752 nan 8.190 nan 0.000 0.452 247 D N 3.631 124.006 120.400 -0.042 0.000 2.343 247 D HA 0.076 4.716 4.640 0.000 0.000 0.255 247 D C 1.181 177.366 176.300 -0.191 0.000 1.187 247 D CA 0.096 53.920 54.000 -0.293 0.000 0.875 247 D CB 1.902 42.480 40.800 -0.370 0.000 1.136 247 D HN 0.542 nan 8.370 nan 0.000 0.469 248 T N 3.372 117.809 114.554 -0.195 0.000 2.746 248 T HA -0.127 4.223 4.350 0.000 0.000 0.267 248 T C 1.307 175.939 174.700 -0.114 0.000 1.039 248 T CA 1.290 63.322 62.100 -0.114 0.000 1.142 248 T CB 0.048 68.859 68.868 -0.095 0.000 0.866 248 T HN 0.509 nan 8.240 nan 0.000 0.444 249 N N -0.602 118.007 118.700 -0.151 0.000 2.168 249 N HA 0.192 4.932 4.740 0.000 0.000 0.216 249 N C -0.630 174.805 175.510 -0.125 0.000 1.259 249 N CA -0.135 52.843 53.050 -0.121 0.000 0.902 249 N CB 1.017 39.438 38.487 -0.109 0.000 1.079 249 N HN 0.027 nan 8.380 nan 0.000 0.507 250 S N 0.409 116.013 115.700 -0.159 0.000 2.472 250 S HA 0.383 4.853 4.470 0.000 0.000 0.303 250 S C 0.860 175.384 174.600 -0.127 0.000 1.099 250 S CA -0.744 57.369 58.200 -0.145 0.000 1.077 250 S CB 1.354 64.449 63.200 -0.175 0.000 1.031 250 S HN 0.269 nan 8.310 nan 0.000 0.487 251 I N -1.168 119.345 120.570 -0.095 0.000 4.181 251 I HA 0.302 4.472 4.170 0.000 0.000 0.331 251 I C 0.040 176.127 176.117 -0.049 0.000 1.312 251 I CA -0.243 61.016 61.300 -0.067 0.000 1.146 251 I CB 0.125 38.100 38.000 -0.042 0.000 1.074 251 I HN 0.323 nan 8.210 nan 0.000 0.402 252 Q N 2.250 121.998 119.800 -0.086 0.000 2.311 252 Q HA 0.054 4.394 4.340 0.000 0.000 0.272 252 Q C 0.877 176.786 176.000 -0.152 0.000 1.012 252 Q CA 0.103 55.833 55.803 -0.123 0.000 0.891 252 Q CB 0.837 29.447 28.738 -0.214 0.000 1.201 252 Q HN 0.555 nan 8.270 nan 0.000 0.391 253 F N 2.527 122.457 119.950 -0.034 0.000 2.120 253 F HA -0.270 4.257 4.527 0.000 0.000 0.300 253 F C 1.246 177.031 175.800 -0.026 0.000 1.095 253 F CA 1.917 59.900 58.000 -0.029 0.000 1.249 253 F CB -0.423 38.573 39.000 -0.007 0.000 0.995 253 F HN 0.501 nan 8.300 nan 0.000 0.480 254 D N 0.198 120.044 120.400 -0.924 0.000 2.137 254 D HA -0.108 4.532 4.640 0.000 0.000 0.202 254 D C 1.934 178.078 176.300 -0.261 0.000 0.970 254 D CA 1.411 55.093 54.000 -0.531 0.000 0.837 254 D CB -1.059 39.325 40.800 -0.692 0.000 0.981 254 D HN 0.392 nan 8.370 nan 0.000 0.475 255 S N 0.788 116.319 115.700 -0.280 0.000 2.370 255 S HA -0.149 4.321 4.470 0.000 0.000 0.226 255 S C 1.830 176.336 174.600 -0.158 0.000 1.033 255 S CA 1.249 59.335 58.200 -0.190 0.000 1.011 255 S CB -0.209 62.880 63.200 -0.186 0.000 0.852 255 S HN 0.346 nan 8.310 nan 0.000 0.457 256 K N 1.033 121.344 120.400 -0.148 0.000 2.097 256 K HA -0.089 4.231 4.320 0.000 0.000 0.206 256 K C 2.180 178.745 176.600 -0.057 0.000 1.049 256 K CA 1.229 57.437 56.287 -0.131 0.000 0.933 256 K CB -0.168 32.266 32.500 -0.111 0.000 0.717 256 K HN 0.445 nan 8.250 nan 0.000 0.442 257 E N 0.596 120.781 120.200 -0.025 0.000 2.110 257 E HA -0.177 4.173 4.350 0.000 0.000 0.193 257 E C 2.116 178.723 176.600 0.012 0.000 0.988 257 E CA 1.006 57.420 56.400 0.024 0.000 0.804 257 E CB 0.087 29.837 29.700 0.083 0.000 0.745 257 E HN 0.022 nan 8.360 nan 0.000 0.458 258 K N 0.956 121.342 120.400 -0.024 0.000 2.097 258 K HA -0.088 4.233 4.320 0.000 0.000 0.205 258 K C 0.438 177.026 176.600 -0.020 0.000 1.050 258 K CA 1.110 57.382 56.287 -0.025 0.000 0.938 258 K CB -0.504 31.966 32.500 -0.050 0.000 0.718 258 K HN 0.164 nan 8.250 nan 0.000 0.442 262 V N 1.697 121.619 119.914 0.013 0.000 2.453 262 V HA -0.025 4.096 4.120 0.000 0.000 0.247 262 V C 2.540 178.639 176.094 0.008 0.000 1.048 262 V CA 2.208 64.516 62.300 0.013 0.000 1.049 262 V CB -0.588 31.248 31.823 0.021 0.000 0.672 262 V HN 0.315 nan 8.190 nan 0.000 0.457 263 A N 0.202 123.036 122.820 0.024 0.000 1.855 263 A HA -0.141 4.179 4.320 0.000 0.000 0.215 263 A C 2.193 179.694 177.584 -0.138 0.000 1.191 263 A CA 1.754 53.776 52.037 -0.026 0.000 0.613 263 A CB -0.559 18.412 19.000 -0.048 0.000 0.829 263 A HN 0.443 nan 8.150 nan 0.000 0.442 264 I N -0.123 120.283 120.570 -0.273 0.000 2.145 264 I HA -0.327 3.843 4.170 0.000 0.000 0.244 264 I C 2.295 178.406 176.117 -0.011 0.000 1.075 264 I CA 1.908 62.992 61.300 -0.360 0.000 1.332 264 I CB -0.438 37.326 38.000 -0.394 0.000 1.033 264 I HN 0.348 nan 8.210 nan 0.000 0.410 265 N N 0.469 119.177 118.700 0.012 0.000 2.381 265 N HA -0.063 4.678 4.740 0.000 0.000 0.182 265 N C 1.394 176.866 175.510 -0.064 0.000 1.025 265 N CA 1.140 54.214 53.050 0.041 0.000 0.888 265 N CB -0.018 38.484 38.487 0.025 0.000 0.965 265 N HN 0.348 nan 8.380 nan 0.000 0.438 266 A N -1.541 121.252 122.820 -0.045 0.000 2.275 266 A HA 0.247 4.567 4.320 0.000 0.000 0.212 266 A C 1.402 178.958 177.584 -0.046 0.000 1.201 266 A CA 0.177 52.179 52.037 -0.058 0.000 0.843 266 A CB 0.176 19.161 19.000 -0.025 0.000 0.873 266 A HN 0.136 nan 8.150 nan 0.000 0.492 267 S N -0.986 114.716 115.700 0.002 0.000 2.593 267 S HA 0.378 4.848 4.470 0.000 0.000 0.236 267 S C -0.348 174.336 174.600 0.139 0.000 0.991 267 S CA -0.359 57.875 58.200 0.057 0.000 0.963 267 S CB -0.257 63.002 63.200 0.098 0.000 0.865 267 S HN 0.730 nan 8.310 nan 0.000 0.488 268 Y N -0.400 119.897 120.300 -0.005 0.000 2.625 268 Y HA 0.772 5.323 4.550 0.000 0.000 0.338 268 Y C -1.180 174.743 175.900 0.040 0.000 1.123 268 Y CA -1.235 56.866 58.100 0.002 0.000 1.046 268 Y CB 0.940 39.413 38.460 0.022 0.000 1.299 268 Y HN -0.090 nan 8.280 nan 0.000 0.464 269 E N 1.724 121.965 120.200 0.069 0.000 2.260 269 E HA 0.225 4.575 4.350 0.000 0.000 0.266 269 E C -2.415 174.349 176.600 0.273 0.000 0.887 269 E CA -0.674 55.740 56.400 0.022 0.000 0.777 269 E CB 1.358 31.069 29.700 0.018 0.000 1.205 269 E HN 0.722 nan 8.360 nan 0.000 0.414 270 W N 6.483 127.839 121.300 0.093 0.000 2.413 270 W HA 0.364 5.024 4.660 0.000 0.000 0.308 270 W C -0.910 175.648 176.519 0.065 0.000 0.997 270 W CA -1.167 56.264 57.345 0.142 0.000 1.447 270 W CB 0.593 30.192 29.460 0.232 0.000 1.263 270 W HN 0.383 nan 8.180 nan 0.000 0.416 271 K N 5.265 125.871 120.400 0.345 0.000 2.276 271 K HA 0.115 4.436 4.320 0.000 0.000 0.283 271 K C 0.456 177.135 176.600 0.132 0.000 1.044 271 K CA -0.203 56.181 56.287 0.162 0.000 0.944 271 K CB 0.644 33.217 32.500 0.121 0.000 1.012 271 K HN 0.414 nan 8.250 nan 0.000 0.472 272 N N 2.470 121.173 118.700 0.005 0.000 2.708 272 N HA -0.170 4.570 4.740 0.000 0.000 0.255 272 N C -0.386 175.053 175.510 -0.118 0.000 1.046 272 N CA 0.669 53.698 53.050 -0.036 0.000 0.715 272 N CB -0.826 37.676 38.487 0.024 0.000 0.895 272 N HN 0.683 nan 8.380 nan 0.000 0.545 273 K N 0.222 120.383 120.400 -0.398 0.000 2.686 273 K HA 0.090 4.410 4.320 0.000 0.000 0.244 273 K C -0.072 176.267 176.600 -0.434 0.000 1.262 273 K CA 0.049 55.811 56.287 -0.876 0.000 1.199 273 K CB 0.109 31.522 32.500 -1.812 0.000 1.428 273 K HN 0.172 nan 8.250 nan 0.000 0.247 274 K N 2.393 122.708 120.400 -0.142 0.000 2.295 274 K HA 0.156 4.476 4.320 0.000 0.000 0.270 274 K C -1.937 174.667 176.600 0.006 0.000 1.011 274 K CA -1.409 54.844 56.287 -0.056 0.000 0.953 274 K CB 0.418 32.918 32.500 0.000 0.000 0.956 274 K HN 0.407 nan 8.250 nan 0.000 0.477 275 P HA 0.184 nan 4.420 nan 0.000 0.301 275 P C -0.318 177.015 177.300 0.056 0.000 1.309 275 P CA -0.349 62.779 63.100 0.047 0.000 0.782 275 P CB 0.938 32.651 31.700 0.021 0.000 1.282 288 N N -0.301 118.532 118.700 0.223 0.000 2.362 288 N HA 0.623 5.363 4.740 0.000 0.000 0.298 288 N C -1.537 174.085 175.510 0.187 0.000 1.048 288 N CA -0.514 52.634 53.050 0.163 0.000 0.858 288 N CB 2.580 41.138 38.487 0.117 0.000 1.218 288 N HN 0.399 nan 8.380 nan 0.000 0.488 289 L N 1.984 123.264 121.223 0.095 0.000 2.409 289 L HA 0.537 4.877 4.340 0.000 0.000 0.272 289 L C -0.910 175.987 176.870 0.045 0.000 0.980 289 L CA -0.307 54.545 54.840 0.021 0.000 0.826 289 L CB 1.589 43.542 42.059 -0.176 0.000 1.268 289 L HN 0.620 nan 8.230 nan 0.000 0.407 290 S N 4.603 120.340 115.700 0.060 0.000 2.550 290 S HA 0.713 5.184 4.470 0.000 0.000 0.270 290 S C -1.052 173.574 174.600 0.042 0.000 1.145 290 S CA -0.766 57.452 58.200 0.030 0.000 0.852 290 S CB 1.303 64.510 63.200 0.012 0.000 1.119 290 S HN 0.794 nan 8.310 nan 0.000 0.465 291 I N 1.146 121.699 120.570 -0.029 0.000 2.603 291 I HA 0.765 4.935 4.170 0.000 0.000 0.300 291 I C 0.033 176.042 176.117 -0.180 0.000 1.017 291 I CA 0.315 61.565 61.300 -0.084 0.000 1.098 291 I CB 1.550 39.446 38.000 -0.174 0.000 1.279 291 I HN 1.456 nan 8.210 nan 0.000 0.437 292 G N 3.457 112.124 108.800 -0.223 0.000 2.576 292 G HA2 0.051 4.011 3.960 0.000 0.000 0.686 292 G HA3 0.051 4.011 3.960 0.000 0.000 0.686 292 G C -0.682 174.182 174.900 -0.061 0.000 1.242 292 G CA -0.372 44.627 45.100 -0.167 0.000 0.819 292 G HN 0.867 nan 8.290 nan 0.000 0.655 293 T N -1.877 112.666 114.554 -0.019 0.000 2.944 293 T HA 1.065 5.415 4.350 0.000 0.000 0.284 293 T C 0.197 174.900 174.700 0.004 0.000 1.010 293 T CA 0.704 62.802 62.100 -0.003 0.000 1.025 293 T CB 1.920 70.797 68.868 0.014 0.000 1.079 293 T HN 2.070 nan 8.240 nan 0.000 0.516 294 K N -0.919 119.482 120.400 0.003 0.000 2.469 294 K HA 0.937 5.257 4.320 0.000 0.000 0.268 294 K C 0.941 177.547 176.600 0.010 0.000 1.027 294 K CA 0.407 56.700 56.287 0.009 0.000 0.893 294 K CB -0.119 32.382 32.500 0.002 0.000 1.460 294 K HN 1.631 nan 8.250 nan 0.000 0.449 295 R N -1.212 119.296 120.500 0.013 0.000 3.546 295 R HA -0.333 4.007 4.340 0.000 0.000 0.564 295 R C 2.190 178.496 176.300 0.011 0.000 0.241 295 R CA 4.624 60.731 56.100 0.012 0.000 1.740 295 R CB -2.416 27.888 30.300 0.007 0.000 0.853 295 R HN 2.430 nan 8.270 nan 0.000 0.621 296 E N 0.475 120.679 120.200 0.005 0.000 2.058 296 E HA -0.213 4.137 4.350 0.000 0.000 0.194 296 E C 2.046 178.649 176.600 0.005 0.000 0.997 296 E CA 1.937 58.340 56.400 0.004 0.000 0.801 296 E CB -0.786 28.914 29.700 -0.001 0.000 0.746 296 E HN 0.830 nan 8.360 nan 0.000 0.450 297 N N 0.202 118.903 118.700 0.001 0.000 2.364 297 N HA -0.065 4.675 4.740 0.000 0.000 0.183 297 N C 1.971 177.491 175.510 0.016 0.000 1.022 297 N CA 1.282 54.333 53.050 0.002 0.000 0.883 297 N CB -0.051 38.430 38.487 -0.010 0.000 0.965 297 N HN 0.371 nan 8.380 nan 0.000 0.438 298 S N 0.071 115.785 115.700 0.022 0.000 2.387 298 S HA -0.094 4.376 4.470 0.000 0.000 0.226 298 S C 1.751 176.377 174.600 0.043 0.000 1.026 298 S CA 0.589 58.811 58.200 0.037 0.000 0.972 298 S CB -0.102 63.122 63.200 0.039 0.000 0.814 298 S HN 0.401 nan 8.310 nan 0.000 0.477 299 E N 0.889 121.108 120.200 0.032 0.000 2.085 299 E HA -0.151 4.199 4.350 0.000 0.000 0.194 299 E C 1.752 178.373 176.600 0.034 0.000 0.994 299 E CA 1.546 57.963 56.400 0.030 0.000 0.801 299 E CB -0.142 29.569 29.700 0.018 0.000 0.743 299 E HN 0.385 nan 8.360 nan 0.000 0.453 300 T N 0.440 115.013 114.554 0.031 0.000 2.778 300 T HA -0.175 4.175 4.350 0.000 0.000 0.269 300 T C 1.720 176.466 174.700 0.076 0.000 1.050 300 T CA 1.351 63.473 62.100 0.036 0.000 1.137 300 T CB -0.119 68.764 68.868 0.025 0.000 0.860 300 T HN 0.193 nan 8.240 nan 0.000 0.468 301 I N 1.056 121.684 120.570 0.097 0.000 2.385 301 I HA -0.088 4.082 4.170 0.000 0.000 0.244 301 I C 2.917 179.160 176.117 0.209 0.000 1.089 301 I CA 1.280 62.686 61.300 0.177 0.000 1.410 301 I CB -0.457 37.609 38.000 0.110 0.000 1.117 301 I HN 0.301 nan 8.210 nan 0.000 0.429 302 T N -1.329 113.300 114.554 0.126 0.000 2.833 302 T HA -0.115 4.236 4.350 0.000 0.000 0.269 302 T C 1.628 176.367 174.700 0.065 0.000 1.054 302 T CA 1.224 63.387 62.100 0.105 0.000 1.135 302 T CB -0.518 68.393 68.868 0.071 0.000 0.869 302 T HN 0.150 nan 8.240 nan 0.000 0.466 303 N N 1.352 120.076 118.700 0.041 0.000 2.364 303 N HA -0.011 4.729 4.740 0.000 0.000 0.183 303 N C 1.623 177.104 175.510 -0.049 0.000 1.022 303 N CA 0.848 53.897 53.050 -0.002 0.000 0.883 303 N CB -0.062 38.421 38.487 -0.006 0.000 0.965 303 N HN 0.422 nan 8.380 nan 0.000 0.438 304 K N -0.928 119.435 120.400 -0.061 0.000 2.399 304 K HA 0.214 4.534 4.320 0.000 0.000 0.196 304 K C -0.252 176.072 176.600 -0.460 0.000 1.117 304 K CA 0.141 56.259 56.287 -0.281 0.000 0.965 304 K CB 0.566 32.840 32.500 -0.376 0.000 0.983 304 K HN 0.028 nan 8.250 nan 0.000 0.531 305 F N 0.320 120.246 119.950 -0.040 0.000 2.520 305 F HA 0.234 4.762 4.527 0.000 0.000 0.322 305 F C 1.315 177.100 175.800 -0.024 0.000 1.103 305 F CA -0.561 57.413 58.000 -0.044 0.000 0.926 305 F CB 2.179 41.154 39.000 -0.041 0.000 1.154 305 F HN -0.256 nan 8.300 nan 0.000 0.453 306 S N 1.477 117.267 115.700 0.151 0.000 2.461 306 S HA 0.383 4.853 4.470 0.000 0.000 0.228 306 S C 0.380 175.048 174.600 0.115 0.000 1.005 306 S CA 0.603 58.861 58.200 0.098 0.000 0.942 306 S CB 0.048 63.278 63.200 0.051 0.000 0.776 306 S HN 0.650 nan 8.310 nan 0.000 0.514 307 A N 0.685 123.595 122.820 0.149 0.000 2.555 307 A HA 0.694 5.014 4.320 0.000 0.000 0.297 307 A C -1.934 175.679 177.584 0.049 0.000 1.060 307 A CA -0.599 51.502 52.037 0.106 0.000 0.710 307 A CB 1.202 20.260 19.000 0.097 0.000 1.282 307 A HN 0.178 nan 8.150 nan 0.000 0.399 308 L N 1.489 122.712 121.223 0.000 0.000 2.482 308 L HA 0.772 5.112 4.340 0.000 0.000 0.269 308 L C -0.582 176.340 176.870 0.086 0.000 0.967 308 L CA 0.272 55.043 54.840 -0.115 0.000 0.851 308 L CB 1.915 43.762 42.059 -0.354 0.000 1.242 308 L HN 0.650 nan 8.230 nan 0.000 0.404 309 S N 3.142 118.925 115.700 0.138 0.000 2.648 309 S HA 0.874 5.344 4.470 0.000 0.000 0.305 309 S C -1.448 173.381 174.600 0.382 0.000 1.094 309 S CA -0.348 58.016 58.200 0.274 0.000 0.983 309 S CB 1.670 65.043 63.200 0.289 0.000 1.101 309 S HN 0.587 nan 8.310 nan 0.000 0.514 310 Y N -1.141 119.265 120.300 0.177 0.000 2.625 310 Y HA 0.832 5.382 4.550 0.000 0.000 0.338 310 Y C -0.765 175.074 175.900 -0.101 0.000 1.123 310 Y CA -1.042 57.024 58.100 -0.056 0.000 1.046 310 Y CB 1.142 39.290 38.460 -0.520 0.000 1.299 310 Y HN 0.525 nan 8.280 nan 0.000 0.464 311 S N 2.389 117.996 115.700 -0.156 0.000 2.548 311 S HA 0.799 5.269 4.470 0.000 0.000 0.276 311 S C -1.142 173.378 174.600 -0.133 0.000 1.129 311 S CA -0.607 57.398 58.200 -0.326 0.000 0.931 311 S CB 0.560 63.454 63.200 -0.511 0.000 1.068 311 S HN 1.059 nan 8.310 nan 0.000 0.480 312 I N 1.161 121.657 120.570 -0.123 0.000 2.910 312 I HA 0.815 4.985 4.170 0.000 0.000 0.310 312 I C -0.850 175.187 176.117 -0.134 0.000 1.043 312 I CA -0.925 60.311 61.300 -0.108 0.000 1.053 312 I CB 1.978 39.916 38.000 -0.103 0.000 1.242 312 I HN 0.658 nan 8.210 nan 0.000 0.452 313 K N 1.901 122.230 120.400 -0.118 0.000 2.550 313 K HA 0.467 4.787 4.320 0.000 0.000 0.252 313 K C -1.268 175.254 176.600 -0.131 0.000 0.943 313 K CA -0.433 55.804 56.287 -0.084 0.000 0.806 313 K CB 2.012 34.471 32.500 -0.069 0.000 1.289 313 K HN 0.956 nan 8.250 nan 0.000 0.435 314 T N 1.190 115.655 114.554 -0.150 0.000 2.902 314 T HA 0.538 4.888 4.350 0.000 0.000 0.283 314 T C -0.107 174.617 174.700 0.040 0.000 1.009 314 T CA -0.921 61.004 62.100 -0.290 0.000 1.051 314 T CB 0.811 69.176 68.868 -0.839 0.000 0.999 314 T HN 0.366 nan 8.240 nan 0.000 0.474 315 L N 2.813 124.155 121.223 0.198 0.000 2.319 315 L HA 0.646 4.986 4.340 0.000 0.000 0.281 315 L C 1.045 178.151 176.870 0.394 0.000 1.005 315 L CA -0.415 54.653 54.840 0.379 0.000 0.828 315 L CB 0.718 42.988 42.059 0.352 0.000 1.227 315 L HN 1.293 nan 8.230 nan 0.000 0.415 316 G N 2.186 111.163 108.800 0.294 0.000 2.725 316 G HA2 0.212 4.172 3.960 0.000 0.000 0.220 316 G HA3 0.212 4.172 3.960 0.000 0.000 0.220 316 G C 0.190 175.312 174.900 0.370 0.000 1.357 316 G CA -0.199 45.022 45.100 0.203 0.000 0.866 316 G HN 1.330 nan 8.290 nan 0.000 0.548 317 G N -1.354 107.559 108.800 0.188 0.000 2.645 317 G HA2 0.426 4.386 3.960 0.000 0.000 0.246 317 G HA3 0.426 4.386 3.960 0.000 0.000 0.246 317 G C 0.459 175.451 174.900 0.154 0.000 1.322 317 G CA 1.523 46.664 45.100 0.069 0.000 0.898 317 G HN 2.927 nan 8.290 nan 0.000 0.573 318 A N -2.730 120.189 122.820 0.164 0.000 2.569 318 A HA 0.875 5.195 4.320 0.000 0.000 0.290 318 A C -0.056 177.666 177.584 0.231 0.000 1.136 318 A CA 0.492 52.547 52.037 0.031 0.000 0.710 318 A CB 0.711 19.572 19.000 -0.233 0.000 1.303 318 A HN 2.236 nan 8.150 nan 0.000 0.413 319 Y N -1.908 118.464 120.300 0.121 0.000 4.272 319 Y HA -0.222 4.329 4.550 0.000 0.000 0.232 319 Y C 1.099 177.019 175.900 0.033 0.000 1.149 319 Y CA 1.192 59.327 58.100 0.060 0.000 1.961 319 Y CB -1.614 36.894 38.460 0.080 0.000 1.611 319 Y HN 1.291 nan 8.280 nan 0.000 0.682 320 G N -1.904 106.927 108.800 0.052 0.000 3.356 320 G HA2 0.591 4.551 3.960 0.000 0.000 0.178 320 G HA3 0.591 4.551 3.960 0.000 0.000 0.178 320 G C -1.272 173.272 174.900 -0.594 0.000 1.175 320 G CA -0.592 44.393 45.100 -0.192 0.000 0.840 320 G HN 0.098 nan 8.290 nan 0.000 0.658 321 Y N 0.225 120.446 120.300 -0.132 0.000 2.563 321 Y HA 0.390 4.941 4.550 0.000 0.000 0.351 321 Y C 1.302 177.162 175.900 -0.066 0.000 1.087 321 Y CA -0.539 57.513 58.100 -0.081 0.000 1.272 321 Y CB 1.869 40.273 38.460 -0.094 0.000 1.095 321 Y HN 0.292 nan 8.280 nan 0.000 0.620 322 S N 1.379 117.115 115.700 0.060 0.000 2.447 322 S HA 0.057 4.527 4.470 0.000 0.000 0.233 322 S C 0.664 175.299 174.600 0.058 0.000 1.006 322 S CA 0.897 59.148 58.200 0.085 0.000 0.957 322 S CB -0.043 63.215 63.200 0.096 0.000 0.773 322 S HN 0.418 nan 8.310 nan 0.000 0.507 323 I N 1.005 121.603 120.570 0.046 0.000 2.404 323 I HA 0.204 4.374 4.170 0.000 0.000 0.293 323 I C 0.082 176.195 176.117 -0.006 0.000 0.992 323 I CA -0.469 60.834 61.300 0.005 0.000 1.149 323 I CB 1.788 39.789 38.000 0.001 0.000 1.315 323 I HN -0.122 nan 8.210 nan 0.000 0.446 324 S N 3.494 119.157 115.700 -0.062 0.000 2.573 324 S HA -0.005 4.466 4.470 0.000 0.000 0.297 324 S C 0.460 174.984 174.600 -0.128 0.000 1.280 324 S CA -0.148 57.988 58.200 -0.108 0.000 1.061 324 S CB 0.106 63.214 63.200 -0.153 0.000 0.812 324 S HN 0.764 nan 8.310 nan 0.000 0.500 325 T N 2.852 117.310 114.554 -0.160 0.000 2.868 325 T HA 0.404 4.754 4.350 0.000 0.000 0.292 325 T C -2.598 171.864 174.700 -0.398 0.000 1.028 325 T CA -1.775 60.209 62.100 -0.193 0.000 1.059 325 T CB 0.275 69.053 68.868 -0.150 0.000 0.991 325 T HN 0.221 nan 8.240 nan 0.000 0.531 326 P HA 0.228 nan 4.420 nan 0.000 0.271 326 P C -2.476 174.185 177.300 -1.066 0.000 1.238 326 P CA -1.286 61.417 63.100 -0.661 0.000 0.794 326 P CB -0.598 30.756 31.700 -0.578 0.000 0.959 327 P HA 0.211 nan 4.420 nan 0.000 0.284 327 P C -1.404 175.419 177.300 -0.796 0.000 1.253 327 P CA 0.198 62.830 63.100 -0.781 0.000 0.800 327 P CB 0.386 31.798 31.700 -0.480 0.000 0.961 328 Y N -0.299 119.786 120.300 -0.359 0.000 2.512 328 Y HA 0.258 4.809 4.550 0.000 0.000 0.348 328 Y C 0.609 176.478 175.900 -0.051 0.000 0.990 328 Y CA -1.017 56.921 58.100 -0.270 0.000 1.033 328 Y CB 1.188 39.402 38.460 -0.409 0.000 1.259 328 Y HN 0.323 nan 8.280 nan 0.000 0.461 329 D N 2.236 122.782 120.400 0.244 0.000 2.383 329 D HA -0.023 4.618 4.640 0.000 0.000 0.252 329 D C 1.012 177.528 176.300 0.360 0.000 1.166 329 D CA 0.244 54.395 54.000 0.251 0.000 0.879 329 D CB 1.063 41.968 40.800 0.176 0.000 1.164 329 D HN 0.661 nan 8.370 nan 0.000 0.462 330 I N 3.939 124.737 120.570 0.380 0.000 2.335 330 I HA -0.273 3.897 4.170 0.000 0.000 0.251 330 I C 2.330 178.566 176.117 0.197 0.000 1.129 330 I CA 1.908 63.410 61.300 0.337 0.000 1.402 330 I CB -0.179 37.946 38.000 0.208 0.000 1.069 330 I HN 0.625 nan 8.210 nan 0.000 0.424 331 T N -3.277 111.374 114.554 0.162 0.000 3.081 331 T HA 0.024 4.374 4.350 0.000 0.000 0.255 331 T C 1.609 176.379 174.700 0.117 0.000 1.113 331 T CA 0.966 63.134 62.100 0.112 0.000 1.082 331 T CB -0.385 68.539 68.868 0.093 0.000 0.939 331 T HN 0.332 nan 8.240 nan 0.000 0.506 332 N N -0.197 118.601 118.700 0.163 0.000 2.482 332 N HA 0.130 4.870 4.740 0.000 0.000 0.179 332 N C -0.682 174.955 175.510 0.212 0.000 1.039 332 N CA -0.057 53.089 53.050 0.160 0.000 0.884 332 N CB 0.310 38.890 38.487 0.155 0.000 1.113 332 N HN 0.500 nan 8.380 nan 0.000 0.440 333 Y N 0.409 120.753 120.300 0.073 0.000 2.373 333 Y HA 0.584 5.134 4.550 0.000 0.000 0.336 333 Y C -1.216 174.726 175.900 0.069 0.000 0.979 333 Y CA -1.076 57.015 58.100 -0.016 0.000 1.080 333 Y CB 1.568 39.896 38.460 -0.219 0.000 1.190 333 Y HN -0.191 nan 8.280 nan 0.000 0.446 334 S N 6.353 121.721 115.700 -0.554 0.000 2.503 334 S HA 0.696 5.167 4.470 0.000 0.000 0.301 334 S C -0.912 173.292 174.600 -0.660 0.000 1.087 334 S CA -0.678 57.276 58.200 -0.410 0.000 1.042 334 S CB 1.063 64.133 63.200 -0.218 0.000 1.043 334 S HN 0.540 nan 8.310 nan 0.000 0.489 335 I N 1.969 122.325 120.570 -0.356 0.000 2.406 335 I HA 0.307 4.477 4.170 0.000 0.000 0.290 335 I C -0.797 175.265 176.117 -0.092 0.000 0.999 335 I CA -0.744 60.404 61.300 -0.254 0.000 1.124 335 I CB 1.803 39.686 38.000 -0.196 0.000 1.289 335 I HN 0.462 nan 8.210 nan 0.000 0.441 336 D N 6.479 126.866 120.400 -0.022 0.000 2.339 336 D HA 0.269 4.909 4.640 0.000 0.000 0.241 336 D C 0.285 176.654 176.300 0.115 0.000 1.183 336 D CA 0.011 54.033 54.000 0.036 0.000 0.859 336 D CB 1.035 41.857 40.800 0.036 0.000 1.067 336 D HN 0.435 nan 8.370 nan 0.000 0.484 337 L N 3.239 124.533 121.223 0.118 0.000 2.653 337 L HA 0.090 4.430 4.340 0.000 0.000 0.231 337 L C 1.867 178.888 176.870 0.251 0.000 1.153 337 L CA -0.052 54.917 54.840 0.215 0.000 0.933 337 L CB -0.052 42.104 42.059 0.162 0.000 1.175 337 L HN 0.404 nan 8.230 nan 0.000 0.473 338 T N 0.603 115.248 114.554 0.152 0.000 2.684 338 T HA -0.107 4.243 4.350 0.000 0.000 0.267 338 T C -0.493 174.276 174.700 0.114 0.000 1.036 338 T CA 1.432 63.602 62.100 0.117 0.000 1.148 338 T CB -0.816 68.099 68.868 0.078 0.000 0.863 338 T HN 0.232 nan 8.240 nan 0.000 0.436 339 P HA -0.109 nan 4.420 nan 0.000 0.215 339 P C 1.033 178.433 177.300 0.167 0.000 1.153 339 P CA 0.926 64.061 63.100 0.057 0.000 0.853 339 P CB -0.171 31.533 31.700 0.006 0.000 0.788 340 W N 0.419 121.778 121.300 0.098 0.000 2.358 340 W HA -0.159 4.501 4.660 0.000 0.000 0.303 340 W C 1.961 178.527 176.519 0.079 0.000 1.208 340 W CA 0.951 58.368 57.345 0.121 0.000 1.274 340 W CB -1.060 28.463 29.460 0.105 0.000 1.138 340 W HN -0.178 nan 8.180 nan 0.000 0.515 341 L N 1.644 122.852 121.223 -0.026 0.000 2.017 341 L HA -0.241 4.100 4.340 0.000 0.000 0.208 341 L C 2.703 179.431 176.870 -0.236 0.000 1.073 341 L CA 2.820 57.480 54.840 -0.299 0.000 0.745 341 L CB -1.263 40.775 42.059 -0.035 0.000 0.894 341 L HN 0.418 nan 8.230 nan 0.000 0.432 342 Q N -1.406 118.343 119.800 -0.085 0.000 2.472 342 Q HA -0.070 4.271 4.340 0.000 0.000 0.208 342 Q C 1.826 177.794 176.000 -0.053 0.000 0.958 342 Q CA 1.039 56.814 55.803 -0.047 0.000 0.932 342 Q CB -0.501 28.232 28.738 -0.009 0.000 1.007 342 Q HN 0.635 nan 8.270 nan 0.000 0.508 343 S N 0.872 116.526 115.700 -0.076 0.000 2.453 343 S HA -0.020 4.450 4.470 0.000 0.000 0.231 343 S C 1.802 176.361 174.600 -0.069 0.000 1.005 343 S CA 0.300 58.492 58.200 -0.012 0.000 0.949 343 S CB -0.408 62.842 63.200 0.083 0.000 0.774 343 S HN 0.457 nan 8.310 nan 0.000 0.510 344 L N 1.500 122.613 121.223 -0.183 0.000 2.551 344 L HA 0.080 4.420 4.340 0.000 0.000 0.228 344 L C 1.794 178.734 176.870 0.117 0.000 1.153 344 L CA 0.247 55.047 54.840 -0.066 0.000 0.851 344 L CB -0.675 41.215 42.059 -0.281 0.000 0.959 344 L HN 0.320 nan 8.230 nan 0.000 0.451 345 N N -0.127 118.591 118.700 0.030 0.000 2.453 345 N HA -0.115 4.625 4.740 0.000 0.000 0.183 345 N C 0.514 176.024 175.510 0.000 0.000 1.041 345 N CA 0.768 53.838 53.050 0.033 0.000 0.900 345 N CB -0.137 38.359 38.487 0.015 0.000 0.961 345 N HN 0.248 nan 8.380 nan 0.000 0.443 346 D N 1.343 121.733 120.400 -0.016 0.000 2.428 346 D HA 0.130 4.770 4.640 0.000 0.000 0.221 346 D C -1.672 174.489 176.300 -0.231 0.000 1.123 346 D CA -2.346 51.610 54.000 -0.074 0.000 0.869 346 D CB 1.286 42.068 40.800 -0.029 0.000 1.032 346 D HN 0.040 nan 8.370 nan 0.000 0.506 347 P HA -0.128 nan 4.420 nan 0.000 0.228 347 P C 0.958 177.953 177.300 -0.508 0.000 1.151 347 P CA 0.535 63.086 63.100 -0.915 0.000 0.770 347 P CB 0.347 31.743 31.700 -0.506 0.000 0.786 348 K N -0.127 120.138 120.400 -0.225 0.000 2.283 348 K HA -0.043 4.277 4.320 0.000 0.000 0.202 348 K C 1.718 178.293 176.600 -0.041 0.000 1.048 348 K CA 1.687 57.916 56.287 -0.097 0.000 0.948 348 K CB -0.899 31.568 32.500 -0.055 0.000 0.742 348 K HN 0.328 nan 8.250 nan 0.000 0.458 349 T N -2.332 112.207 114.554 -0.025 0.000 3.129 349 T HA 0.032 4.382 4.350 0.000 0.000 0.251 349 T C 0.630 175.446 174.700 0.194 0.000 1.117 349 T CA -0.131 62.012 62.100 0.072 0.000 1.034 349 T CB -0.302 68.612 68.868 0.077 0.000 0.968 349 T HN 0.187 nan 8.240 nan 0.000 0.526 350 H N 0.536 119.612 119.070 0.010 0.000 2.607 350 H HA 0.539 5.095 4.556 0.000 0.000 0.367 350 H C 0.155 175.503 175.328 0.034 0.000 1.181 350 H CA -0.418 55.649 56.048 0.032 0.000 1.402 350 H CB 1.282 31.076 29.762 0.054 0.000 1.474 350 H HN 0.188 nan 8.280 nan 0.000 0.596 354 D N 0.826 121.340 120.400 0.190 0.000 2.764 354 D HA 0.585 5.225 4.640 0.000 0.000 0.293 354 D C -1.770 174.693 176.300 0.272 0.000 1.287 354 D CA -0.236 53.885 54.000 0.202 0.000 0.768 354 D CB 2.501 43.412 40.800 0.185 0.000 1.288 354 D HN 0.122 nan 8.370 nan 0.000 0.426 355 L N 1.377 122.725 121.223 0.208 0.000 2.334 355 L HA 0.460 4.800 4.340 0.000 0.000 0.273 355 L C 0.563 177.544 176.870 0.185 0.000 1.013 355 L CA -0.759 54.152 54.840 0.119 0.000 0.816 355 L CB 1.781 43.811 42.059 -0.049 0.000 1.278 355 L HN 0.242 nan 8.230 nan 0.000 0.431 356 Q N 0.803 120.606 119.800 0.005 0.000 2.354 356 Q HA 0.125 4.465 4.340 0.000 0.000 0.244 356 Q C -1.031 174.970 176.000 0.003 0.000 0.969 356 Q CA -0.804 54.994 55.803 -0.009 0.000 0.885 356 Q CB 0.902 29.511 28.738 -0.214 0.000 1.241 356 Q HN 0.392 nan 8.270 nan 0.000 0.461 357 D N 0.610 121.026 120.400 0.027 0.000 2.493 357 D HA 0.095 4.735 4.640 0.000 0.000 0.240 357 D C 0.889 177.166 176.300 -0.038 0.000 1.142 357 D CA 1.279 55.267 54.000 -0.020 0.000 0.872 357 D CB 0.428 41.226 40.800 -0.004 0.000 1.173 357 D HN 0.808 nan 8.370 nan 0.000 0.467 358 G N 2.110 110.863 108.800 -0.079 0.000 2.203 358 G HA2 -0.263 3.698 3.960 0.000 0.000 0.263 358 G HA3 -0.263 3.698 3.960 0.000 0.000 0.263 358 G C 1.113 176.035 174.900 0.037 0.000 1.012 358 G CA 0.405 45.473 45.100 -0.052 0.000 0.749 358 G HN 0.722 nan 8.290 nan 0.000 0.512 359 G N -0.866 107.917 108.800 -0.028 0.000 2.920 359 G HA2 0.420 4.380 3.960 0.000 0.000 0.208 359 G HA3 0.420 4.380 3.960 0.000 0.000 0.208 359 G C 0.557 175.467 174.900 0.016 0.000 1.159 359 G CA 0.211 45.311 45.100 -0.000 0.000 0.784 359 G HN 0.579 nan 8.290 nan 0.000 0.535 360 L N 0.305 121.502 121.223 -0.044 0.000 2.349 360 L HA 0.495 4.836 4.340 0.000 0.000 0.278 360 L C -1.247 175.654 176.870 0.052 0.000 0.996 360 L CA -1.124 53.673 54.840 -0.072 0.000 0.825 360 L CB 1.887 43.684 42.059 -0.438 0.000 1.243 360 L HN -0.059 nan 8.230 nan 0.000 0.412 361 Y N 3.757 124.079 120.300 0.038 0.000 2.409 361 Y HA 0.441 4.992 4.550 0.000 0.000 0.339 361 Y C -2.032 173.961 175.900 0.155 0.000 1.033 361 Y CA -2.560 55.596 58.100 0.093 0.000 1.094 361 Y CB 1.812 40.428 38.460 0.259 0.000 1.210 361 Y HN 0.346 nan 8.280 nan 0.000 0.456 362 P HA 0.085 nan 4.420 nan 0.000 0.269 362 P C 0.821 178.007 177.300 -0.190 0.000 1.209 362 P CA 0.292 63.252 63.100 -0.233 0.000 0.776 362 P CB 1.150 32.593 31.700 -0.428 0.000 0.876 363 I N 1.630 121.831 120.570 -0.615 0.000 2.315 363 I HA -0.303 3.867 4.170 0.000 0.000 0.251 363 I C 2.421 178.375 176.117 -0.271 0.000 1.125 363 I CA 2.126 63.165 61.300 -0.435 0.000 1.392 363 I CB -0.675 37.013 38.000 -0.519 0.000 1.065 363 I HN 0.424 nan 8.210 nan 0.000 0.424 364 S N -0.128 115.239 115.700 -0.554 0.000 2.419 364 S HA -0.201 4.269 4.470 0.000 0.000 0.233 364 S C 1.527 176.155 174.600 0.048 0.000 1.016 364 S CA 1.224 59.372 58.200 -0.087 0.000 0.974 364 S CB -0.405 62.889 63.200 0.157 0.000 0.786 364 S HN 0.391 nan 8.310 nan 0.000 0.492 365 D N 0.665 121.097 120.400 0.053 0.000 2.350 365 D HA 0.076 4.716 4.640 0.000 0.000 0.216 365 D C 0.392 176.516 176.300 -0.293 0.000 0.968 365 D CA 0.639 54.603 54.000 -0.060 0.000 0.894 365 D CB -0.253 40.537 40.800 -0.017 0.000 0.909 365 D HN 0.531 nan 8.370 nan 0.000 0.520 366 F N 0.256 120.207 119.950 0.002 0.000 2.641 366 F HA 0.270 4.797 4.527 0.000 0.000 0.302 366 F C 0.894 176.756 175.800 0.104 0.000 1.098 366 F CA -0.313 57.698 58.000 0.018 0.000 1.318 366 F CB 0.110 39.070 39.000 -0.067 0.000 1.035 366 F HN -0.159 nan 8.300 nan 0.000 0.551 367 I N -3.115 117.573 120.570 0.197 0.000 2.828 367 I HA 0.370 4.541 4.170 0.000 0.000 0.302 367 I C 0.017 176.203 176.117 0.114 0.000 1.101 367 I CA -0.842 60.587 61.300 0.214 0.000 1.031 367 I CB 2.297 40.461 38.000 0.272 0.000 1.231 367 I HN -0.133 nan 8.210 nan 0.000 0.427 368 L N 0.944 122.238 121.223 0.118 0.000 2.416 368 L HA 0.207 4.547 4.340 0.000 0.000 0.216 368 L C 0.341 177.217 176.870 0.010 0.000 1.098 368 L CA 0.453 55.330 54.840 0.062 0.000 0.840 368 L CB -0.225 41.908 42.059 0.123 0.000 0.981 368 L HN 0.664 nan 8.230 nan 0.000 0.462 369 E N 0.746 120.928 120.200 -0.030 0.000 2.220 369 E HA -0.029 4.321 4.350 0.000 0.000 0.272 369 E C 0.698 177.174 176.600 -0.207 0.000 1.099 369 E CA -0.018 56.236 56.400 -0.242 0.000 0.907 369 E CB 0.949 30.242 29.700 -0.678 0.000 1.022 369 E HN -0.012 nan 8.360 nan 0.000 0.428 370 E N 3.167 123.193 120.200 -0.290 0.000 2.108 370 E HA -0.293 4.057 4.350 0.000 0.000 0.203 370 E C 1.425 177.967 176.600 -0.097 0.000 1.022 370 E CA 2.010 58.291 56.400 -0.199 0.000 0.823 370 E CB -0.019 29.417 29.700 -0.440 0.000 0.744 370 E HN 0.617 nan 8.360 nan 0.000 0.456 371 N N -0.309 118.209 118.700 -0.303 0.000 2.270 371 N HA -0.154 4.586 4.740 0.000 0.000 0.181 371 N C 1.617 177.319 175.510 0.321 0.000 1.016 371 N CA 1.097 54.084 53.050 -0.105 0.000 0.870 371 N CB -0.672 37.720 38.487 -0.159 0.000 0.979 371 N HN 0.159 nan 8.380 nan 0.000 0.431 372 F N 1.423 121.415 119.950 0.070 0.000 2.206 372 F HA 0.167 4.694 4.527 0.000 0.000 0.298 372 F C 2.277 178.179 175.800 0.171 0.000 1.090 372 F CA 0.110 58.162 58.000 0.086 0.000 1.323 372 F CB -0.710 38.286 39.000 -0.007 0.000 1.028 372 F HN 0.021 nan 8.300 nan 0.000 0.492 373 K N 0.005 120.615 120.400 0.351 0.000 1.991 373 K HA -0.259 4.062 4.320 0.000 0.000 0.212 373 K C 2.135 178.974 176.600 0.398 0.000 1.049 373 K CA 1.806 58.290 56.287 0.328 0.000 0.932 373 K CB -0.387 32.254 32.500 0.235 0.000 0.717 373 K HN 0.052 nan 8.250 nan 0.000 0.441 374 Q N 1.172 121.211 119.800 0.398 0.000 2.096 374 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 374 Q C 1.980 178.197 176.000 0.361 0.000 0.982 374 Q CA 1.661 57.707 55.803 0.406 0.000 0.850 374 Q CB -0.121 28.943 28.738 0.545 0.000 0.901 374 Q HN 0.176 nan 8.270 nan 0.000 0.422 375 R N -1.309 119.413 120.500 0.370 0.000 2.081 375 R HA -0.195 4.145 4.340 0.000 0.000 0.235 375 R C 2.232 178.669 176.300 0.229 0.000 1.131 375 R CA 1.459 57.728 56.100 0.281 0.000 0.960 375 R CB -0.556 29.900 30.300 0.260 0.000 0.856 375 R HN 0.450 nan 8.270 nan 0.000 0.436 376 Y N 1.630 122.038 120.300 0.180 0.000 2.081 376 Y HA -0.293 4.257 4.550 0.000 0.000 0.280 376 Y C 1.847 177.870 175.900 0.205 0.000 1.163 376 Y CA 2.131 60.325 58.100 0.155 0.000 1.135 376 Y CB -0.498 38.054 38.460 0.153 0.000 0.970 376 Y HN 0.150 nan 8.280 nan 0.000 0.498 377 N N 0.451 119.253 118.700 0.171 0.000 2.084 377 N HA -0.190 4.550 4.740 0.000 0.000 0.190 377 N C 1.378 176.915 175.510 0.046 0.000 1.030 377 N CA 1.743 54.858 53.050 0.108 0.000 0.849 377 N CB -0.496 38.163 38.487 0.287 0.000 1.012 377 N HN 0.494 nan 8.380 nan 0.000 0.423 378 D N -0.064 120.417 120.400 0.136 0.000 2.178 378 D HA -0.042 4.598 4.640 0.000 0.000 0.202 378 D C 1.645 177.966 176.300 0.035 0.000 0.974 378 D CA 0.938 55.040 54.000 0.170 0.000 0.841 378 D CB -0.246 40.707 40.800 0.256 0.000 0.953 378 D HN 0.244 nan 8.370 nan 0.000 0.478 379 T N -0.530 114.033 114.554 0.015 0.000 2.851 379 T HA -0.098 4.252 4.350 0.000 0.000 0.262 379 T C 1.053 175.719 174.700 -0.056 0.000 1.043 379 T CA 0.503 62.607 62.100 0.006 0.000 1.140 379 T CB -0.192 68.678 68.868 0.003 0.000 0.872 379 T HN 0.268 nan 8.240 nan 0.000 0.446 383 F N 0.554 120.511 119.950 0.011 0.000 2.473 383 F HA 0.128 4.655 4.527 0.000 0.000 0.294 383 F C 1.102 176.930 175.800 0.047 0.000 1.103 383 F CA 0.630 58.642 58.000 0.020 0.000 1.442 383 F CB 0.620 39.629 39.000 0.015 0.000 1.097 383 F HN -0.266 nan 8.300 nan 0.000 0.547 384 Q N -0.539 119.401 119.800 0.233 0.000 2.379 384 Q HA 0.313 4.653 4.340 0.000 0.000 0.278 384 Q C -1.863 174.271 176.000 0.223 0.000 1.068 384 Q CA -0.689 55.232 55.803 0.197 0.000 0.816 384 Q CB 3.022 31.863 28.738 0.173 0.000 1.387 384 Q HN 0.254 nan 8.270 nan 0.000 0.413 385 Y N 0.948 121.279 120.300 0.052 0.000 2.278 385 Y HA 0.187 4.737 4.550 0.000 0.000 0.328 385 Y C -1.358 174.564 175.900 0.036 0.000 1.166 385 Y CA -0.212 57.908 58.100 0.034 0.000 1.211 385 Y CB 1.486 39.955 38.460 0.014 0.000 1.167 385 Y HN 0.607 nan 8.280 nan 0.000 0.434 386 Q N 5.384 125.131 119.800 -0.088 0.000 2.372 386 Q HA 0.212 4.552 4.340 0.000 0.000 0.259 386 Q C 0.839 176.722 176.000 -0.194 0.000 0.993 386 Q CA -0.225 55.552 55.803 -0.043 0.000 0.854 386 Q CB 1.511 30.241 28.738 -0.013 0.000 1.231 386 Q HN 0.930 nan 8.270 nan 0.000 0.462 387 E N 2.638 122.803 120.200 -0.058 0.000 2.070 387 E HA -0.163 4.187 4.350 0.000 0.000 0.197 387 E C -0.420 176.146 176.600 -0.057 0.000 1.004 387 E CA 1.503 57.873 56.400 -0.050 0.000 0.805 387 E CB 0.272 30.047 29.700 0.125 0.000 0.744 387 E HN 0.635 nan 8.360 nan 0.000 0.451 388 S N -1.187 114.511 115.700 -0.003 0.000 2.607 388 S HA 0.438 4.908 4.470 0.000 0.000 0.273 388 S C -0.374 174.255 174.600 0.048 0.000 1.148 388 S CA -1.113 57.102 58.200 0.024 0.000 0.833 388 S CB 1.069 64.305 63.200 0.062 0.000 1.130 388 S HN 0.179 nan 8.310 nan 0.000 0.470 389 L N 1.263 122.534 121.223 0.081 0.000 2.483 389 L HA 0.364 4.705 4.340 0.000 0.000 0.275 389 L C 0.639 177.584 176.870 0.124 0.000 1.220 389 L CA 0.367 55.270 54.840 0.106 0.000 0.833 389 L CB 0.015 42.178 42.059 0.173 0.000 1.102 389 L HN 0.782 nan 8.230 nan 0.000 0.490 390 E N 0.253 120.414 120.200 -0.065 0.000 2.450 390 E HA 0.234 4.585 4.350 0.000 0.000 0.272 390 E C -1.271 174.689 176.600 -1.067 0.000 0.967 390 E CA -0.934 55.225 56.400 -0.400 0.000 0.818 390 E CB 1.685 31.260 29.700 -0.208 0.000 1.401 390 E HN 0.503 nan 8.360 nan 0.000 0.450 391 E N 2.492 121.789 120.200 -1.505 0.000 2.366 391 E HA 0.109 4.459 4.350 0.000 0.000 0.266 391 E C -2.126 174.036 176.600 -0.730 0.000 1.015 391 E CA -1.620 53.748 56.400 -1.720 0.000 0.906 391 E CB 0.527 29.572 29.700 -1.092 0.000 0.979 391 E HN 0.071 nan 8.360 nan 0.000 0.443 392 P HA 0.170 nan 4.420 nan 0.000 0.278 392 P C -1.413 175.768 177.300 -0.198 0.000 1.258 392 P CA -0.080 62.716 63.100 -0.507 0.000 0.811 392 P CB 0.411 31.598 31.700 -0.854 0.000 1.063 393 Y N -2.487 117.678 120.300 -0.226 0.000 2.638 393 Y HA 0.553 5.103 4.550 0.000 0.000 0.334 393 Y C -1.485 174.302 175.900 -0.188 0.000 1.182 393 Y CA -1.280 56.716 58.100 -0.173 0.000 1.102 393 Y CB 0.226 38.590 38.460 -0.159 0.000 1.343 393 Y HN 0.107 nan 8.280 nan 0.000 0.463 394 I N 3.253 123.794 120.570 -0.048 0.000 2.331 394 I HA 0.321 4.491 4.170 0.000 0.000 0.292 394 I C -0.602 175.517 176.117 0.003 0.000 0.998 394 I CA -0.643 60.547 61.300 -0.182 0.000 1.267 394 I CB 1.650 39.470 38.000 -0.299 0.000 1.386 394 I HN 0.746 nan 8.210 nan 0.000 0.476 395 E N 7.263 127.456 120.200 -0.012 0.000 2.145 395 E HA 0.524 4.875 4.350 0.000 0.000 0.270 395 E C -1.090 175.489 176.600 -0.034 0.000 0.906 395 E CA -0.725 55.703 56.400 0.047 0.000 0.761 395 E CB 1.906 31.694 29.700 0.146 0.000 1.116 395 E HN 0.475 nan 8.360 nan 0.000 0.408 396 I N 5.595 126.151 120.570 -0.023 0.000 2.291 396 I HA 0.282 4.452 4.170 0.000 0.000 0.292 396 I C 0.234 176.397 176.117 0.077 0.000 1.064 396 I CA -0.262 61.014 61.300 -0.040 0.000 1.269 396 I CB -0.110 37.817 38.000 -0.121 0.000 1.418 396 I HN 0.592 nan 8.210 nan 0.000 0.485 397 I N 2.733 123.358 120.570 0.091 0.000 3.567 397 I HA 0.633 4.804 4.170 0.000 0.000 0.302 397 I C -0.729 175.485 176.117 0.162 0.000 1.158 397 I CA -1.214 60.183 61.300 0.161 0.000 1.027 397 I CB 1.487 39.533 38.000 0.076 0.000 1.363 397 I HN 0.206 nan 8.210 nan 0.000 0.480 401 I N 3.652 123.731 120.570 -0.818 0.000 3.534 401 I HA 0.326 4.496 4.170 0.000 0.000 0.251 401 I C 0.309 175.952 176.117 -0.790 0.000 1.136 401 I CA 0.714 61.678 61.300 -0.560 0.000 1.475 401 I CB 0.170 37.990 38.000 -0.300 0.000 1.526 401 I HN 0.716 nan 8.210 nan 0.000 0.454 402 R N 0.333 120.277 120.500 -0.927 0.000 2.741 402 R HA 0.462 4.802 4.340 0.000 0.000 0.274 402 R C -1.174 174.883 176.300 -0.405 0.000 1.029 402 R CA -0.891 54.847 56.100 -0.603 0.000 0.880 402 R CB 1.371 31.509 30.300 -0.270 0.000 1.264 402 R HN -0.239 nan 8.270 nan 0.000 0.465 403 K N 1.308 121.640 120.400 -0.113 0.000 2.172 403 K HA 0.232 4.553 4.320 0.000 0.000 0.276 403 K C -0.017 176.558 176.600 -0.041 0.000 1.013 403 K CA -0.413 55.864 56.287 -0.017 0.000 0.913 403 K CB 1.756 34.287 32.500 0.051 0.000 1.055 403 K HN 0.749 nan 8.250 nan 0.000 0.461 404 S N 1.085 116.768 115.700 -0.030 0.000 2.606 404 S HA -0.044 4.427 4.470 0.000 0.000 0.257 404 S C 0.950 175.544 174.600 -0.009 0.000 1.327 404 S CA -0.132 58.055 58.200 -0.022 0.000 0.984 404 S CB 0.444 63.638 63.200 -0.011 0.000 0.941 404 S HN 0.741 nan 8.310 nan 0.000 0.576 405 N N 0.053 118.748 118.700 -0.008 0.000 2.571 405 N HA -0.069 4.671 4.740 0.000 0.000 0.189 405 N C 1.085 176.596 175.510 0.002 0.000 1.154 405 N CA 0.807 53.855 53.050 -0.003 0.000 0.907 405 N CB -0.404 38.081 38.487 -0.003 0.000 0.977 405 N HN 0.641 nan 8.380 nan 0.000 0.449 406 S N -2.497 113.205 115.700 0.004 0.000 2.556 406 S HA 0.393 4.863 4.470 0.000 0.000 0.216 406 S C 1.358 175.965 174.600 0.011 0.000 0.970 406 S CA -0.031 58.173 58.200 0.007 0.000 0.912 406 S CB -0.307 62.898 63.200 0.008 0.000 0.790 406 S HN 0.553 nan 8.310 nan 0.000 0.504 407 G N 1.074 109.881 108.800 0.012 0.000 2.144 407 G HA2 -0.246 3.715 3.960 0.000 0.000 0.218 407 G HA3 -0.246 3.715 3.960 0.000 0.000 0.218 407 G C -0.267 174.649 174.900 0.027 0.000 0.988 407 G CA 0.082 45.193 45.100 0.018 0.000 0.659 407 G HN 0.737 nan 8.290 nan 0.000 0.522 408 E N 0.958 121.173 120.200 0.025 0.000 2.227 408 E HA 0.484 4.834 4.350 0.000 0.000 0.282 408 E C 0.411 177.034 176.600 0.037 0.000 1.015 408 E CA -0.789 55.633 56.400 0.037 0.000 0.823 408 E CB 0.447 30.167 29.700 0.034 0.000 1.081 408 E HN 0.242 nan 8.360 nan 0.000 0.396 409 K N 4.226 124.670 120.400 0.073 0.000 2.412 409 K HA 0.183 4.503 4.320 0.000 0.000 0.281 409 K C -0.423 176.118 176.600 -0.099 0.000 1.027 409 K CA 0.115 56.433 56.287 0.050 0.000 0.989 409 K CB 0.494 33.068 32.500 0.123 0.000 0.935 409 K HN 0.479 nan 8.250 nan 0.000 0.475 410 L N 4.012 125.039 121.223 -0.327 0.000 2.346 410 L HA 0.475 4.815 4.340 0.000 0.000 0.276 410 L C -0.914 175.670 176.870 -0.477 0.000 1.006 410 L CA -1.052 53.631 54.840 -0.262 0.000 0.817 410 L CB 0.852 42.805 42.059 -0.178 0.000 1.272 410 L HN 0.505 nan 8.230 nan 0.000 0.421 411 Y N -0.001 120.298 120.300 -0.001 0.000 2.512 411 Y HA 0.404 4.954 4.550 0.000 0.000 0.348 411 Y C -0.270 175.645 175.900 0.025 0.000 0.990 411 Y CA -0.864 57.249 58.100 0.022 0.000 1.033 411 Y CB 2.004 40.509 38.460 0.076 0.000 1.259 411 Y HN 0.447 nan 8.280 nan 0.000 0.461 412 D N 1.034 121.550 120.400 0.192 0.000 2.277 412 D HA 0.477 5.118 4.640 0.000 0.000 0.250 412 D C -0.910 175.487 176.300 0.163 0.000 1.032 412 D CA -0.295 53.785 54.000 0.134 0.000 0.947 412 D CB 1.132 41.980 40.800 0.079 0.000 1.159 412 D HN 0.440 nan 8.370 nan 0.000 0.460 413 I N 1.806 122.449 120.570 0.122 0.000 2.336 413 I HA 0.352 4.522 4.170 0.000 0.000 0.292 413 I C -0.481 175.666 176.117 0.050 0.000 0.991 413 I CA -0.767 60.596 61.300 0.106 0.000 1.227 413 I CB 1.672 39.702 38.000 0.050 0.000 1.366 413 I HN 0.002 nan 8.210 nan 0.000 0.466 414 V N 8.016 127.956 119.914 0.044 0.000 2.760 414 V HA 0.448 4.569 4.120 0.000 0.000 0.309 414 V C -2.381 173.689 176.094 -0.040 0.000 1.077 414 V CA -1.616 60.697 62.300 0.021 0.000 0.910 414 V CB 2.886 34.739 31.823 0.050 0.000 1.008 414 V HN 0.550 nan 8.190 nan 0.000 0.424 415 P HA 0.337 nan 4.420 nan 0.000 0.286 415 P C -1.119 175.943 177.300 -0.396 0.000 1.269 415 P CA -0.199 62.763 63.100 -0.230 0.000 0.787 415 P CB 1.504 33.055 31.700 -0.247 0.000 0.920 416 V N 5.073 124.757 119.914 -0.382 0.000 2.376 416 V HA 0.164 4.285 4.120 0.000 0.000 0.287 416 V C 0.219 176.021 176.094 -0.488 0.000 1.015 416 V CA -0.875 61.186 62.300 -0.398 0.000 0.834 416 V CB 1.501 33.218 31.823 -0.177 0.000 1.001 416 V HN 0.415 nan 8.190 nan 0.000 0.428 417 L N 5.840 126.673 121.223 -0.650 0.000 2.369 417 L HA 0.341 4.681 4.340 0.000 0.000 0.279 417 L C 0.437 177.096 176.870 -0.352 0.000 1.108 417 L CA 0.677 55.218 54.840 -0.498 0.000 0.852 417 L CB 0.130 41.935 42.059 -0.423 0.000 1.169 417 L HN 0.602 nan 8.230 nan 0.000 0.452 418 N N 3.663 122.058 118.700 -0.508 0.000 2.408 418 N HA 0.171 4.911 4.740 0.000 0.000 0.257 418 N C -0.101 175.197 175.510 -0.354 0.000 1.064 418 N CA -0.040 52.684 53.050 -0.545 0.000 0.952 418 N CB 0.923 38.712 38.487 -1.164 0.000 1.093 418 N HN 0.764 nan 8.380 nan 0.000 0.490 419 T N -0.001 114.486 114.554 -0.113 0.000 2.770 419 T HA 0.195 4.545 4.350 0.000 0.000 0.281 419 T C 1.443 176.109 174.700 -0.056 0.000 0.981 419 T CA -0.395 61.751 62.100 0.077 0.000 0.955 419 T CB 1.256 70.249 68.868 0.208 0.000 1.060 419 T HN 0.400 nan 8.240 nan 0.000 0.531 420 R N 0.111 120.617 120.500 0.009 0.000 2.127 420 R HA -0.114 4.227 4.340 0.000 0.000 0.238 420 R C 2.394 178.695 176.300 0.001 0.000 1.134 420 R CA 1.606 57.671 56.100 -0.059 0.000 0.975 420 R CB -0.309 30.039 30.300 0.080 0.000 0.865 420 R HN 0.640 nan 8.270 nan 0.000 0.447 421 Q N -1.103 118.745 119.800 0.079 0.000 2.432 421 Q HA 0.128 4.468 4.340 0.000 0.000 0.205 421 Q C 0.901 176.937 176.000 0.060 0.000 0.945 421 Q CA 0.826 56.671 55.803 0.071 0.000 0.924 421 Q CB 0.742 29.561 28.738 0.135 0.000 1.016 421 Q HN 0.524 nan 8.270 nan 0.000 0.503 422 G N 0.464 109.284 108.800 0.033 0.000 2.132 422 G HA2 -0.186 3.775 3.960 0.000 0.000 0.228 422 G HA3 -0.186 3.775 3.960 0.000 0.000 0.228 422 G C -0.776 174.162 174.900 0.063 0.000 1.000 422 G CA -0.048 45.062 45.100 0.015 0.000 0.693 422 G HN 0.253 nan 8.290 nan 0.000 0.515 423 D N 0.494 120.963 120.400 0.114 0.000 2.313 423 D HA 0.393 5.033 4.640 0.000 0.000 0.247 423 D C 0.448 176.815 176.300 0.112 0.000 1.094 423 D CA 0.137 54.260 54.000 0.204 0.000 0.925 423 D CB 0.929 41.915 40.800 0.310 0.000 1.188 423 D HN 0.273 nan 8.370 nan 0.000 0.430 424 K N 1.795 122.284 120.400 0.149 0.000 2.316 424 K HA 0.363 4.684 4.320 0.000 0.000 0.267 424 K C -0.417 176.254 176.600 0.118 0.000 1.025 424 K CA -0.511 55.806 56.287 0.049 0.000 0.896 424 K CB 1.265 33.774 32.500 0.014 0.000 1.124 424 K HN 0.220 nan 8.250 nan 0.000 0.451 425 L N 5.530 126.767 121.223 0.024 0.000 2.315 425 L HA 0.383 4.723 4.340 0.000 0.000 0.278 425 L C 0.116 177.006 176.870 0.033 0.000 1.088 425 L CA -0.659 54.211 54.840 0.051 0.000 0.899 425 L CB -0.097 41.967 42.059 0.008 0.000 1.277 425 L HN 0.460 nan 8.230 nan 0.000 0.431 426 I N 2.983 123.602 120.570 0.082 0.000 2.517 426 I HA 0.001 4.171 4.170 0.000 0.000 0.285 426 I C -0.109 176.166 176.117 0.263 0.000 1.106 426 I CA 0.093 61.438 61.300 0.074 0.000 1.402 426 I CB 0.214 38.262 38.000 0.079 0.000 1.399 426 I HN 0.347 nan 8.210 nan 0.000 0.535 427 F N 5.317 125.239 119.950 -0.047 0.000 2.515 427 F HA 0.190 4.717 4.527 0.000 0.000 0.353 427 F C 0.950 176.735 175.800 -0.026 0.000 1.213 427 F CA -1.103 56.863 58.000 -0.056 0.000 1.194 427 F CB -0.601 38.363 39.000 -0.059 0.000 1.488 427 F HN 0.371 nan 8.300 nan 0.000 0.619 428 S N 1.594 117.386 115.700 0.154 0.000 2.617 428 S HA 0.443 4.913 4.470 0.000 0.000 0.269 428 S C -0.110 174.535 174.600 0.075 0.000 1.292 428 S CA -0.937 57.323 58.200 0.100 0.000 1.010 428 S CB 1.122 64.373 63.200 0.084 0.000 0.944 428 S HN 0.393 nan 8.310 nan 0.000 0.536 429 N N 2.325 121.062 118.700 0.061 0.000 2.621 429 N HA 0.326 5.066 4.740 0.000 0.000 0.237 429 N C -1.970 173.562 175.510 0.037 0.000 0.997 429 N CA -2.040 51.038 53.050 0.047 0.000 0.918 429 N CB 1.161 39.673 38.487 0.043 0.000 1.122 429 N HN 0.405 nan 8.380 nan 0.000 0.510 430 P HA -0.055 nan 4.420 nan 0.000 0.225 430 P C -0.014 177.297 177.300 0.020 0.000 1.148 430 P CA 0.899 64.017 63.100 0.030 0.000 0.779 430 P CB 0.543 32.264 31.700 0.035 0.000 0.780 431 D N -0.359 120.053 120.400 0.020 0.000 2.349 431 D HA 0.101 4.741 4.640 0.000 0.000 0.224 431 D C 1.908 178.213 176.300 0.009 0.000 1.029 431 D CA 0.356 54.364 54.000 0.013 0.000 0.879 431 D CB -0.390 40.419 40.800 0.015 0.000 0.906 431 D HN 0.094 nan 8.370 nan 0.000 0.528 432 A N 0.552 123.378 122.820 0.009 0.000 2.015 432 A HA 0.007 4.327 4.320 0.000 0.000 0.219 432 A C 2.232 179.807 177.584 -0.015 0.000 1.163 432 A CA 1.512 53.551 52.037 0.003 0.000 0.646 432 A CB -0.304 18.703 19.000 0.011 0.000 0.806 432 A HN 0.232 nan 8.150 nan 0.000 0.448 433 A N -0.470 122.338 122.820 -0.020 0.000 2.014 433 A HA 0.014 4.334 4.320 0.000 0.000 0.218 433 A C 2.340 179.908 177.584 -0.027 0.000 1.163 433 A CA 1.694 53.710 52.037 -0.036 0.000 0.652 433 A CB -0.633 18.347 19.000 -0.034 0.000 0.808 433 A HN 0.435 nan 8.150 nan 0.000 0.449 434 S N 0.294 115.986 115.700 -0.014 0.000 2.382 434 S HA -0.110 4.360 4.470 0.000 0.000 0.228 434 S C 0.969 175.564 174.600 -0.010 0.000 1.027 434 S CA 0.521 58.715 58.200 -0.009 0.000 0.991 434 S CB -0.272 62.927 63.200 -0.002 0.000 0.823 434 S HN 0.731 nan 8.310 nan 0.000 0.469 435 Q N 2.102 121.896 119.800 -0.009 0.000 2.386 435 Q HA 0.145 4.486 4.340 0.000 0.000 0.282 435 Q C 0.305 176.298 176.000 -0.011 0.000 1.050 435 Q CA -0.119 55.680 55.803 -0.006 0.000 0.918 435 Q CB 0.263 29.001 28.738 -0.001 0.000 1.266 435 Q HN 0.469 nan 8.270 nan 0.000 0.423 436 S N 1.282 116.979 115.700 -0.006 0.000 2.564 436 S HA 0.004 4.474 4.470 0.000 0.000 0.278 436 S C 0.341 174.936 174.600 -0.008 0.000 1.333 436 S CA -0.724 57.472 58.200 -0.007 0.000 1.048 436 S CB 0.935 64.134 63.200 -0.002 0.000 0.900 436 S HN 0.538 nan 8.310 nan 0.000 0.505 437 D N 2.201 122.593 120.400 -0.014 0.000 2.347 437 D HA -0.215 4.425 4.640 0.000 0.000 0.189 437 D C 1.645 177.945 176.300 -0.001 0.000 1.020 437 D CA 2.388 56.380 54.000 -0.014 0.000 0.875 437 D CB -0.329 40.463 40.800 -0.013 0.000 0.928 437 D HN 0.821 nan 8.370 nan 0.000 0.454 438 E N 0.304 120.507 120.200 0.004 0.000 2.150 438 E HA -0.110 4.241 4.350 0.000 0.000 0.193 438 E C 2.058 178.669 176.600 0.018 0.000 0.985 438 E CA 0.751 57.158 56.400 0.012 0.000 0.814 438 E CB -0.089 29.618 29.700 0.011 0.000 0.752 438 E HN 0.470 nan 8.360 nan 0.000 0.466 439 E N 0.182 120.391 120.200 0.015 0.000 2.031 439 E HA -0.157 4.194 4.350 0.000 0.000 0.193 439 E C 2.107 178.726 176.600 0.031 0.000 0.994 439 E CA 0.965 57.377 56.400 0.021 0.000 0.800 439 E CB -0.214 29.495 29.700 0.015 0.000 0.752 439 E HN 0.205 nan 8.360 nan 0.000 0.447 440 L N 1.088 122.326 121.223 0.024 0.000 2.042 440 L HA -0.221 4.120 4.340 0.000 0.000 0.210 440 L C 2.634 179.541 176.870 0.063 0.000 1.076 440 L CA 1.286 56.147 54.840 0.036 0.000 0.749 440 L CB -0.384 41.675 42.059 -0.001 0.000 0.893 440 L HN 0.057 nan 8.230 nan 0.000 0.432 441 K N 0.418 120.847 120.400 0.048 0.000 2.209 441 K HA -0.153 4.167 4.320 0.000 0.000 0.204 441 K C 1.984 178.625 176.600 0.067 0.000 1.048 441 K CA 1.095 57.420 56.287 0.063 0.000 0.940 441 K CB -0.037 32.488 32.500 0.042 0.000 0.729 441 K HN 0.299 nan 8.250 nan 0.000 0.451 442 A N 1.005 123.860 122.820 0.059 0.000 2.168 442 A HA -0.074 4.247 4.320 0.000 0.000 0.215 442 A C 1.341 178.975 177.584 0.083 0.000 1.152 442 A CA 0.948 53.021 52.037 0.059 0.000 0.716 442 A CB -0.315 18.713 19.000 0.046 0.000 0.794 442 A HN 0.348 nan 8.150 nan 0.000 0.465 443 N N 0.189 118.952 118.700 0.105 0.000 2.512 443 N HA -0.044 4.696 4.740 0.000 0.000 0.183 443 N C 1.271 176.870 175.510 0.148 0.000 1.073 443 N CA 1.083 54.225 53.050 0.153 0.000 0.911 443 N CB -0.098 38.492 38.487 0.171 0.000 0.964 443 N HN 0.372 nan 8.380 nan 0.000 0.447 444 S N 0.359 116.117 115.700 0.097 0.000 2.562 444 S HA 0.207 4.678 4.470 0.000 0.000 0.221 444 S C 0.837 175.447 174.600 0.018 0.000 0.975 444 S CA -0.137 58.086 58.200 0.038 0.000 0.918 444 S CB 0.346 63.578 63.200 0.054 0.000 0.772 444 S HN 0.205 nan 8.310 nan 0.000 0.531 445 I N 2.821 123.421 120.570 0.051 0.000 2.396 445 I HA 0.146 4.316 4.170 0.000 0.000 0.289 445 I C -1.636 174.522 176.117 0.068 0.000 1.056 445 I CA -2.109 59.218 61.300 0.044 0.000 1.365 445 I CB 1.184 39.213 38.000 0.048 0.000 1.407 445 I HN -0.063 nan 8.210 nan 0.000 0.509 446 P HA -0.266 nan 4.420 nan 0.000 0.217 446 P C 1.286 178.655 177.300 0.116 0.000 1.148 446 P CA 1.342 64.480 63.100 0.063 0.000 0.834 446 P CB 0.226 31.939 31.700 0.020 0.000 0.783 447 A N -1.026 121.841 122.820 0.079 0.000 1.897 447 A HA -0.126 4.194 4.320 0.000 0.000 0.215 447 A C 2.152 179.779 177.584 0.073 0.000 1.181 447 A CA 2.196 54.272 52.037 0.066 0.000 0.620 447 A CB -1.677 17.348 19.000 0.042 0.000 0.821 447 A HN 0.207 nan 8.150 nan 0.000 0.443 448 T N -1.042 113.563 114.554 0.084 0.000 2.904 448 T HA -0.066 4.284 4.350 0.000 0.000 0.267 448 T C 1.616 176.373 174.700 0.094 0.000 1.059 448 T CA 1.245 63.389 62.100 0.074 0.000 1.137 448 T CB -0.374 68.538 68.868 0.073 0.000 0.879 448 T HN 0.394 nan 8.240 nan 0.000 0.467 449 F N 1.875 121.826 119.950 0.001 0.000 2.102 449 F HA 0.018 4.545 4.527 0.000 0.000 0.298 449 F C 2.055 177.852 175.800 -0.005 0.000 1.105 449 F CA 0.706 58.704 58.000 -0.004 0.000 1.239 449 F CB -0.493 38.500 39.000 -0.011 0.000 0.991 449 F HN 0.033 nan 8.300 nan 0.000 0.474 450 L N -0.334 120.959 121.223 0.116 0.000 1.978 450 L HA -0.345 3.995 4.340 0.000 0.000 0.218 450 L C 2.257 179.091 176.870 -0.060 0.000 1.075 450 L CA 2.485 57.339 54.840 0.024 0.000 0.767 450 L CB -0.958 41.135 42.059 0.056 0.000 0.890 450 L HN 0.216 nan 8.230 nan 0.000 0.434 451 T N -0.556 113.977 114.554 -0.034 0.000 2.746 451 T HA -0.220 4.130 4.350 0.000 0.000 0.267 451 T C 1.852 176.507 174.700 -0.075 0.000 1.039 451 T CA 1.835 63.911 62.100 -0.040 0.000 1.142 451 T CB -0.106 68.754 68.868 -0.014 0.000 0.866 451 T HN 0.324 nan 8.240 nan 0.000 0.444 452 K N 1.071 121.404 120.400 -0.113 0.000 2.044 452 K HA -0.026 4.294 4.320 0.000 0.000 0.204 452 K C 2.869 179.346 176.600 -0.204 0.000 1.049 452 K CA 1.338 57.544 56.287 -0.135 0.000 0.945 452 K CB -0.122 32.301 32.500 -0.127 0.000 0.724 452 K HN 0.373 nan 8.250 nan 0.000 0.440 453 S N 1.439 116.920 115.700 -0.364 0.000 2.359 453 S HA -0.160 4.310 4.470 0.000 0.000 0.224 453 S C 1.758 176.237 174.600 -0.202 0.000 1.035 453 S CA 1.359 59.322 58.200 -0.395 0.000 1.018 453 S CB -0.522 62.274 63.200 -0.674 0.000 0.876 453 S HN 0.196 nan 8.310 nan 0.000 0.448 454 N N 2.540 121.149 118.700 -0.152 0.000 2.223 454 N HA 0.086 4.826 4.740 0.000 0.000 0.185 454 N C 1.909 177.380 175.510 -0.065 0.000 1.016 454 N CA 1.392 54.391 53.050 -0.085 0.000 0.863 454 N CB -0.860 37.592 38.487 -0.059 0.000 0.983 454 N HN 0.625 nan 8.380 nan 0.000 0.429 455 A N 1.049 123.829 122.820 -0.067 0.000 1.873 455 A HA -0.008 4.313 4.320 0.000 0.000 0.215 455 A C 2.337 179.902 177.584 -0.031 0.000 1.186 455 A CA 0.718 52.730 52.037 -0.041 0.000 0.616 455 A CB -0.580 18.398 19.000 -0.036 0.000 0.823 455 A HN 0.178 nan 8.150 nan 0.000 0.442 456 I N -0.093 120.448 120.570 -0.049 0.000 2.163 456 I HA -0.282 3.888 4.170 0.000 0.000 0.243 456 I C 2.646 178.752 176.117 -0.020 0.000 1.085 456 I CA 1.809 63.091 61.300 -0.030 0.000 1.347 456 I CB -0.229 37.735 38.000 -0.060 0.000 1.044 456 I HN 0.362 nan 8.210 nan 0.000 0.408 457 K N 1.176 121.549 120.400 -0.045 0.000 2.032 457 K HA -0.258 4.062 4.320 0.000 0.000 0.209 457 K C 1.545 178.139 176.600 -0.011 0.000 1.048 457 K CA 2.240 58.509 56.287 -0.030 0.000 0.927 457 K CB -0.434 32.041 32.500 -0.043 0.000 0.712 457 K HN 0.233 nan 8.250 nan 0.000 0.441 458 D N 1.024 121.412 120.400 -0.019 0.000 2.133 458 D HA -0.160 4.480 4.640 0.000 0.000 0.195 458 D C 2.012 178.304 176.300 -0.013 0.000 0.997 458 D CA 0.992 54.981 54.000 -0.020 0.000 0.840 458 D CB -0.074 40.713 40.800 -0.021 0.000 0.947 458 D HN 0.309 nan 8.370 nan 0.000 0.452 459 E N 0.523 120.734 120.200 0.018 0.000 2.006 459 E HA -0.104 4.246 4.350 0.000 0.000 0.192 459 E C 2.040 178.717 176.600 0.128 0.000 0.993 459 E CA 0.782 57.222 56.400 0.067 0.000 0.808 459 E CB -0.035 29.725 29.700 0.100 0.000 0.764 459 E HN 0.095 nan 8.360 nan 0.000 0.449 460 K N 0.757 121.252 120.400 0.157 0.000 2.152 460 K HA -0.066 4.254 4.320 0.000 0.000 0.206 460 K C 2.181 178.918 176.600 0.229 0.000 1.048 460 K CA 0.634 57.085 56.287 0.273 0.000 0.933 460 K CB -0.869 31.720 32.500 0.149 0.000 0.721 460 K HN -0.009 nan 8.250 nan 0.000 0.447 461 S N 1.063 116.811 115.700 0.080 0.000 2.420 461 S HA -0.156 4.314 4.470 0.000 0.000 0.237 461 S C 1.584 176.135 174.600 -0.083 0.000 1.023 461 S CA 1.372 59.587 58.200 0.025 0.000 0.991 461 S CB -0.018 63.176 63.200 -0.009 0.000 0.792 461 S HN 0.317 nan 8.310 nan 0.000 0.488 462 K N -0.990 119.258 120.400 -0.253 0.000 2.283 462 K HA -0.056 4.265 4.320 0.000 0.000 0.202 462 K C 1.124 177.257 176.600 -0.778 0.000 1.048 462 K CA 1.379 57.313 56.287 -0.589 0.000 0.948 462 K CB -0.088 31.842 32.500 -0.951 0.000 0.742 462 K HN 0.565 nan 8.250 nan 0.000 0.458 463 Y N -2.319 117.854 120.300 -0.213 0.000 2.589 463 Y HA 0.195 4.745 4.550 0.000 0.000 0.271 463 Y C 0.022 175.735 175.900 -0.311 0.000 1.107 463 Y CA -0.576 57.231 58.100 -0.490 0.000 1.273 463 Y CB 0.494 38.238 38.460 -1.194 0.000 1.266 463 Y HN -0.167 nan 8.280 nan 0.000 0.504 464 Y N 0.851 121.192 120.300 0.069 0.000 2.376 464 Y HA 0.406 4.956 4.550 0.000 0.000 0.340 464 Y C 0.557 176.502 175.900 0.074 0.000 0.965 464 Y CA -1.106 57.066 58.100 0.120 0.000 1.078 464 Y CB 1.568 40.099 38.460 0.119 0.000 1.193 464 Y HN -0.067 nan 8.280 nan 0.000 0.452 465 Q N 2.918 122.859 119.800 0.236 0.000 2.172 465 Q HA 0.193 4.533 4.340 0.000 0.000 0.217 465 Q C -0.776 175.311 176.000 0.145 0.000 0.832 465 Q CA -0.313 55.579 55.803 0.148 0.000 1.010 465 Q CB 0.347 29.152 28.738 0.111 0.000 1.133 465 Q HN 0.536 nan 8.270 nan 0.000 0.489 466 L N -2.111 119.219 121.223 0.178 0.000 2.448 466 L HA 0.400 4.740 4.340 0.000 0.000 0.258 466 L C 0.273 177.196 176.870 0.088 0.000 1.104 466 L CA -0.895 54.024 54.840 0.132 0.000 0.800 466 L CB 0.025 42.162 42.059 0.130 0.000 1.241 466 L HN -0.217 nan 8.230 nan 0.000 0.472 467 K N 0.970 121.410 120.400 0.067 0.000 2.466 467 K HA 0.183 4.503 4.320 0.000 0.000 0.278 467 K C -1.010 175.615 176.600 0.042 0.000 1.048 467 K CA 0.324 56.633 56.287 0.036 0.000 1.088 467 K CB -0.217 32.281 32.500 -0.002 0.000 0.884 467 K HN 0.614 nan 8.250 nan 0.000 0.478 468 I N 5.678 126.257 120.570 0.015 0.000 2.404 468 I HA 0.270 4.440 4.170 0.000 0.000 0.293 468 I C -0.370 175.739 176.117 -0.014 0.000 0.992 468 I CA -0.799 60.499 61.300 -0.003 0.000 1.149 468 I CB 1.718 39.707 38.000 -0.018 0.000 1.315 468 I HN 0.591 nan 8.210 nan 0.000 0.446 469 K N 4.902 125.295 120.400 -0.010 0.000 2.444 469 K HA 0.971 5.292 4.320 0.000 0.000 0.252 469 K C -1.357 175.246 176.600 0.005 0.000 0.993 469 K CA -0.943 55.334 56.287 -0.016 0.000 0.847 469 K CB 2.441 34.910 32.500 -0.052 0.000 1.340 469 K HN 0.532 nan 8.250 nan 0.000 0.446 470 A N 0.687 123.528 122.820 0.035 0.000 2.423 470 A HA 0.681 5.002 4.320 0.000 0.000 0.304 470 A C -1.637 176.055 177.584 0.179 0.000 1.104 470 A CA -0.510 51.593 52.037 0.111 0.000 0.757 470 A CB 1.599 20.646 19.000 0.078 0.000 1.313 470 A HN 0.768 nan 8.150 nan 0.000 0.423 471 D N 1.026 121.597 120.400 0.286 0.000 2.333 471 D HA 0.286 4.926 4.640 0.000 0.000 0.225 471 D C -2.358 173.892 176.300 -0.083 0.000 1.345 471 D CA -0.941 53.114 54.000 0.092 0.000 0.971 471 D CB 1.928 42.739 40.800 0.018 0.000 1.451 471 D HN 0.123 nan 8.370 nan 0.000 0.561 472 P HA -0.026 nan 4.420 nan 0.000 0.226 472 P C 0.556 177.552 177.300 -0.507 0.000 1.153 472 P CA 0.590 63.051 63.100 -1.066 0.000 0.777 472 P CB 0.544 31.505 31.700 -1.233 0.000 0.794 473 N N -0.595 117.921 118.700 -0.307 0.000 2.280 473 N HA 0.031 4.771 4.740 0.000 0.000 0.192 473 N C 0.558 175.966 175.510 -0.171 0.000 1.109 473 N CA 0.251 53.166 53.050 -0.225 0.000 0.855 473 N CB 0.252 38.641 38.487 -0.164 0.000 0.974 473 N HN 0.244 nan 8.380 nan 0.000 0.482 474 K N 1.685 122.002 120.400 -0.138 0.000 2.248 474 K HA 0.166 4.486 4.320 0.000 0.000 0.281 474 K C -0.224 176.321 176.600 -0.091 0.000 1.054 474 K CA -0.117 56.121 56.287 -0.082 0.000 0.903 474 K CB 0.731 33.212 32.500 -0.031 0.000 1.077 474 K HN 0.055 nan 8.250 nan 0.000 0.474 475 T N 1.131 115.639 114.554 -0.076 0.000 2.925 475 T HA 0.581 4.931 4.350 0.000 0.000 0.285 475 T C -0.081 174.640 174.700 0.036 0.000 1.021 475 T CA -0.903 61.179 62.100 -0.030 0.000 1.042 475 T CB 1.315 70.178 68.868 -0.007 0.000 1.037 475 T HN 0.569 nan 8.240 nan 0.000 0.481 476 I N 1.881 122.504 120.570 0.088 0.000 2.534 476 I HA 0.481 4.651 4.170 0.000 0.000 0.288 476 I C -1.431 174.758 176.117 0.121 0.000 1.077 476 I CA -0.831 60.514 61.300 0.076 0.000 1.051 476 I CB 1.888 39.919 38.000 0.052 0.000 1.234 476 I HN 0.740 nan 8.210 nan 0.000 0.425 477 N N 9.196 127.949 118.700 0.089 0.000 2.800 477 N HA 0.449 5.189 4.740 0.000 0.000 0.240 477 N C -2.152 173.396 175.510 0.063 0.000 1.096 477 N CA -2.251 50.864 53.050 0.108 0.000 0.877 477 N CB 1.402 39.926 38.487 0.063 0.000 1.138 477 N HN 0.313 nan 8.380 nan 0.000 0.509 478 P HA 0.051 nan 4.420 nan 0.000 0.230 478 P C 1.343 178.670 177.300 0.045 0.000 1.168 478 P CA 0.491 63.612 63.100 0.035 0.000 0.793 478 P CB 0.758 32.485 31.700 0.044 0.000 0.851 479 I N 0.239 120.856 120.570 0.079 0.000 2.286 479 I HA -0.190 3.980 4.170 0.000 0.000 0.248 479 I C 2.658 178.813 176.117 0.063 0.000 1.115 479 I CA 1.741 63.088 61.300 0.078 0.000 1.392 479 I CB -0.605 37.456 38.000 0.102 0.000 1.065 479 I HN -0.145 nan 8.210 nan 0.000 0.418 480 I N -0.746 119.860 120.570 0.060 0.000 3.956 480 I HA 0.178 4.348 4.170 0.000 0.000 0.333 480 I C 0.938 177.048 176.117 -0.012 0.000 1.302 480 I CA 0.579 61.890 61.300 0.019 0.000 1.122 480 I CB -0.571 37.426 38.000 -0.005 0.000 1.013 480 I HN 0.182 nan 8.210 nan 0.000 0.405 485 S N 1.780 117.348 115.700 -0.219 0.000 2.568 485 S HA 0.927 5.398 4.470 0.000 0.000 0.302 485 S C -0.965 173.374 174.600 -0.436 0.000 1.082 485 S CA -0.520 57.582 58.200 -0.165 0.000 1.009 485 S CB 1.477 64.643 63.200 -0.057 0.000 1.069 485 S HN 0.470 nan 8.310 nan 0.000 0.500 486 F N 0.580 120.572 119.950 0.070 0.000 2.563 486 F HA 0.489 5.016 4.527 0.000 0.000 0.316 486 F C 0.414 176.244 175.800 0.050 0.000 1.076 486 F CA -0.756 57.301 58.000 0.094 0.000 0.921 486 F CB 2.111 41.192 39.000 0.135 0.000 1.209 486 F HN 0.531 nan 8.300 nan 0.000 0.462 487 Q N 3.257 123.202 119.800 0.242 0.000 2.303 487 Q HA 0.590 4.930 4.340 0.000 0.000 0.257 487 Q C -1.030 175.064 176.000 0.156 0.000 0.941 487 Q CA -0.366 55.536 55.803 0.165 0.000 0.931 487 Q CB 2.172 30.990 28.738 0.133 0.000 1.215 487 Q HN 0.548 nan 8.270 nan 0.000 0.437 488 I N 2.606 123.226 120.570 0.083 0.000 2.420 488 I HA 0.267 4.438 4.170 0.000 0.000 0.282 488 I C -0.323 175.767 176.117 -0.045 0.000 1.019 488 I CA -0.931 60.359 61.300 -0.016 0.000 1.130 488 I CB 1.016 38.863 38.000 -0.254 0.000 1.262 488 I HN 0.395 nan 8.210 nan 0.000 0.454 489 N N 5.546 124.260 118.700 0.023 0.000 2.482 489 N HA 0.120 4.860 4.740 0.000 0.000 0.260 489 N C 0.306 175.825 175.510 0.016 0.000 1.236 489 N CA 0.066 53.135 53.050 0.032 0.000 0.938 489 N CB 0.348 38.872 38.487 0.062 0.000 1.128 489 N HN 0.518 nan 8.380 nan 0.000 0.448 490 N N -1.283 117.431 118.700 0.023 0.000 2.727 490 N HA -0.166 4.574 4.740 0.000 0.000 0.249 490 N C -0.860 174.678 175.510 0.046 0.000 1.048 490 N CA 0.345 53.422 53.050 0.044 0.000 0.714 490 N CB -1.590 36.943 38.487 0.078 0.000 0.959 490 N HN 0.240 nan 8.380 nan 0.000 0.544 491 V N 0.630 120.461 119.914 -0.139 0.000 2.585 491 V HA 0.128 4.249 4.120 0.000 0.000 0.296 491 V C 0.669 176.715 176.094 -0.080 0.000 1.035 491 V CA 0.302 62.400 62.300 -0.337 0.000 1.084 491 V CB 1.455 32.681 31.823 -0.994 0.000 0.953 491 V HN 0.259 nan 8.190 nan 0.000 0.483 492 D N 3.424 123.868 120.400 0.073 0.000 2.365 492 D HA 0.246 4.886 4.640 0.000 0.000 0.235 492 D C 0.607 176.891 176.300 -0.027 0.000 1.368 492 D CA -0.483 53.520 54.000 0.004 0.000 1.001 492 D CB 1.626 42.441 40.800 0.025 0.000 1.364 492 D HN 0.478 nan 8.370 nan 0.000 0.577 493 E N 1.616 121.670 120.200 -0.243 0.000 2.267 493 E HA -0.133 4.217 4.350 0.000 0.000 0.197 493 E C 1.317 177.776 176.600 -0.235 0.000 0.998 493 E CA 1.138 57.287 56.400 -0.418 0.000 0.830 493 E CB 0.212 28.901 29.700 -1.684 0.000 0.751 493 E HN 0.487 nan 8.360 nan 0.000 0.491 494 K N -0.179 120.094 120.400 -0.213 0.000 2.296 494 K HA 0.089 4.409 4.320 0.000 0.000 0.200 494 K C 1.161 177.730 176.600 -0.053 0.000 1.048 494 K CA 0.684 56.940 56.287 -0.052 0.000 0.966 494 K CB 0.264 32.760 32.500 -0.006 0.000 0.754 494 K HN 0.084 nan 8.250 nan 0.000 0.466 498 K N 0.880 121.341 120.400 0.102 0.000 2.536 498 K HA 0.876 5.196 4.320 0.000 0.000 0.269 498 K C -1.905 175.040 176.600 0.575 0.000 0.965 498 K CA -0.797 55.648 56.287 0.264 0.000 0.860 498 K CB 3.318 35.824 32.500 0.009 0.000 1.423 498 K HN 0.610 nan 8.250 nan 0.000 0.438 499 F N -1.430 118.773 119.950 0.422 0.000 2.668 499 F HA 0.546 5.074 4.527 0.000 0.000 0.309 499 F C -1.701 174.100 175.800 0.001 0.000 1.117 499 F CA -1.033 57.127 58.000 0.267 0.000 0.951 499 F CB 1.784 40.854 39.000 0.117 0.000 1.323 499 F HN 0.548 nan 8.300 nan 0.000 0.451 500 K N 2.375 122.473 120.400 -0.502 0.000 2.213 500 K HA 0.260 4.581 4.320 0.000 0.000 0.270 500 K C -0.664 175.734 176.600 -0.336 0.000 1.002 500 K CA -0.737 54.985 56.287 -0.942 0.000 0.868 500 K CB 0.821 32.400 32.500 -1.536 0.000 1.093 500 K HN 0.796 nan 8.250 nan 0.000 0.454 501 N N 3.400 121.943 118.700 -0.262 0.000 2.452 501 N HA 0.007 4.748 4.740 0.000 0.000 0.266 501 N C 0.357 175.785 175.510 -0.137 0.000 1.175 501 N CA 0.217 53.248 53.050 -0.033 0.000 0.945 501 N CB 1.513 40.063 38.487 0.104 0.000 1.063 501 N HN 0.724 nan 8.380 nan 0.000 0.472 502 A N 4.817 127.581 122.820 -0.095 0.000 1.929 502 A HA -0.109 4.211 4.320 0.000 0.000 0.216 502 A C 1.842 179.374 177.584 -0.088 0.000 1.176 502 A CA 0.812 52.782 52.037 -0.112 0.000 0.628 502 A CB -0.182 18.767 19.000 -0.084 0.000 0.816 502 A HN 0.778 nan 8.150 nan 0.000 0.444 503 N N -0.031 118.623 118.700 -0.076 0.000 2.120 503 N HA -0.125 4.615 4.740 0.000 0.000 0.188 503 N C 1.750 177.240 175.510 -0.034 0.000 1.024 503 N CA 2.218 55.221 53.050 -0.078 0.000 0.852 503 N CB -0.354 38.045 38.487 -0.146 0.000 1.003 503 N HN 0.706 nan 8.380 nan 0.000 0.424 504 T N -3.245 111.299 114.554 -0.018 0.000 2.985 504 T HA 0.155 4.505 4.350 0.000 0.000 0.254 504 T C 0.418 175.141 174.700 0.039 0.000 1.021 504 T CA -0.246 61.883 62.100 0.049 0.000 0.957 504 T CB 0.319 69.242 68.868 0.092 0.000 1.047 504 T HN -0.030 nan 8.240 nan 0.000 0.511 505 N N 1.251 119.879 118.700 -0.120 0.000 2.754 505 N HA -0.107 4.633 4.740 0.000 0.000 0.248 505 N C -0.789 174.417 175.510 -0.506 0.000 1.093 505 N CA 0.526 53.378 53.050 -0.330 0.000 0.699 505 N CB -1.645 36.668 38.487 -0.291 0.000 1.016 505 N HN 0.627 nan 8.380 nan 0.000 0.552 506 I N -0.120 120.184 120.570 -0.444 0.000 2.392 506 I HA 0.250 4.420 4.170 0.000 0.000 0.295 506 I C 0.546 176.128 176.117 -0.892 0.000 0.985 506 I CA -0.682 60.232 61.300 -0.643 0.000 1.221 506 I CB 0.734 38.373 38.000 -0.601 0.000 1.366 506 I HN -0.037 nan 8.210 nan 0.000 0.467 507 W N 5.201 125.919 121.300 -0.970 0.000 2.315 507 W HA 0.358 5.018 4.660 0.000 0.000 0.316 507 W C -0.842 175.013 176.519 -1.106 0.000 1.211 507 W CA -0.191 56.570 57.345 -0.973 0.000 1.201 507 W CB 0.761 29.518 29.460 -1.172 0.000 1.184 507 W HN 0.280 nan 8.180 nan 0.000 0.544 508 Y N 4.445 124.475 120.300 -0.449 0.000 2.338 508 Y HA 0.438 4.988 4.550 0.000 0.000 0.328 508 Y C 0.119 175.931 175.900 -0.148 0.000 0.965 508 Y CA -0.926 56.943 58.100 -0.384 0.000 1.208 508 Y CB 0.682 38.760 38.460 -0.637 0.000 1.132 508 Y HN 0.074 nan 8.280 nan 0.000 0.469 509 I N 5.791 126.382 120.570 0.035 0.000 2.312 509 I HA 0.269 4.440 4.170 0.000 0.000 0.290 509 I C -0.963 175.161 176.117 0.011 0.000 1.008 509 I CA -1.001 60.293 61.300 -0.011 0.000 1.226 509 I CB 0.496 38.417 38.000 -0.132 0.000 1.371 509 I HN 0.526 nan 8.210 nan 0.000 0.468 510 Y N 4.564 124.778 120.300 -0.143 0.000 2.512 510 Y HA 0.521 5.071 4.550 0.000 0.000 0.348 510 Y C -0.809 174.969 175.900 -0.202 0.000 0.990 510 Y CA -1.415 56.542 58.100 -0.238 0.000 1.033 510 Y CB 1.081 39.301 38.460 -0.400 0.000 1.259 510 Y HN 0.430 nan 8.280 nan 0.000 0.461 511 N N 4.942 123.478 118.700 -0.274 0.000 2.546 511 N HA 0.301 5.041 4.740 0.000 0.000 0.238 511 N C -2.287 173.277 175.510 0.090 0.000 0.984 511 N CA -2.457 50.397 53.050 -0.327 0.000 0.935 511 N CB 1.604 39.525 38.487 -0.944 0.000 1.122 511 N HN 0.602 nan 8.380 nan 0.000 0.510 512 P HA 0.088 nan 4.420 nan 0.000 0.245 512 P C 0.475 177.848 177.300 0.121 0.000 1.212 512 P CA 0.411 63.717 63.100 0.344 0.000 0.774 512 P CB 0.480 32.393 31.700 0.356 0.000 0.999 513 T N -2.236 112.350 114.554 0.052 0.000 2.983 513 T HA 0.096 4.447 4.350 0.000 0.000 0.250 513 T C 1.147 175.849 174.700 0.003 0.000 1.037 513 T CA 0.555 62.668 62.100 0.022 0.000 1.142 513 T CB -0.097 68.787 68.868 0.025 0.000 0.876 513 T HN 0.095 nan 8.240 nan 0.000 0.455 517 C N 2.967 122.452 119.300 0.308 0.000 2.931 517 C HA 0.799 5.260 4.460 0.000 0.000 0.370 517 C C -1.995 173.150 174.990 0.257 0.000 1.071 517 C CA -0.731 58.363 59.018 0.126 0.000 1.266 517 C CB -0.158 27.665 27.740 0.138 0.000 1.691 517 C HN 0.671 nan 8.230 nan 0.000 0.511 518 F N 4.424 124.544 119.950 0.283 0.000 2.415 518 F HA 0.721 5.248 4.527 0.000 0.000 0.348 518 F C 0.751 176.605 175.800 0.089 0.000 1.119 518 F CA -0.531 57.595 58.000 0.209 0.000 1.069 518 F CB 1.269 40.374 39.000 0.175 0.000 1.124 518 F HN 0.890 nan 8.300 nan 0.000 0.472 519 A N 3.850 126.819 122.820 0.248 0.000 2.330 519 A HA 0.922 5.243 4.320 0.000 0.000 0.329 519 A C -1.680 175.910 177.584 0.010 0.000 1.135 519 A CA -0.617 51.380 52.037 -0.067 0.000 0.817 519 A CB 1.271 20.197 19.000 -0.122 0.000 1.269 519 A HN 0.833 nan 8.150 nan 0.000 0.469 520 Y N -1.647 118.428 120.300 -0.375 0.000 2.521 520 Y HA 0.525 5.075 4.550 0.000 0.000 0.326 520 Y C -1.052 174.443 175.900 -0.676 0.000 1.176 520 Y CA -1.372 56.392 58.100 -0.561 0.000 1.079 520 Y CB 0.237 38.571 38.460 -0.210 0.000 1.341 520 Y HN 0.810 nan 8.280 nan 0.000 0.456 521 Y N 2.472 122.248 120.300 -0.873 0.000 2.578 521 Y HA 0.153 4.703 4.550 0.000 0.000 0.339 521 Y C 0.600 176.505 175.900 0.007 0.000 1.231 521 Y CA 0.274 58.136 58.100 -0.396 0.000 1.461 521 Y CB 0.699 39.033 38.460 -0.211 0.000 1.323 521 Y HN 0.837 nan 8.280 nan 0.000 0.590 522 D N 4.326 124.172 120.400 -0.924 0.000 2.545 522 D HA 0.067 4.707 4.640 0.000 0.000 0.227 522 D C -1.461 174.738 176.300 -0.169 0.000 1.150 522 D CA 0.323 54.120 54.000 -0.338 0.000 1.046 522 D CB -0.712 39.839 40.800 -0.415 0.000 1.098 522 D HN 0.495 nan 8.370 nan 0.000 0.502 523 D N 1.892 122.369 120.400 0.128 0.000 2.736 523 D HA 0.090 4.730 4.640 0.000 0.000 0.243 523 D C 0.335 176.726 176.300 0.152 0.000 1.304 523 D CA -0.484 53.656 54.000 0.234 0.000 0.934 523 D CB 1.426 42.514 40.800 0.479 0.000 1.382 523 D HN -0.036 nan 8.370 nan 0.000 0.571 524 D N 1.534 122.009 120.400 0.125 0.000 2.228 524 D HA -0.233 4.408 4.640 0.000 0.000 0.203 524 D C 1.715 178.041 176.300 0.043 0.000 0.988 524 D CA 1.056 55.084 54.000 0.046 0.000 0.864 524 D CB -0.242 40.590 40.800 0.054 0.000 0.928 524 D HN 0.682 nan 8.370 nan 0.000 0.469 525 Y N 0.375 120.703 120.300 0.046 0.000 2.241 525 Y HA -0.185 4.365 4.550 0.000 0.000 0.286 525 Y C 1.942 177.884 175.900 0.070 0.000 1.166 525 Y CA 1.013 59.141 58.100 0.048 0.000 1.203 525 Y CB -0.637 37.854 38.460 0.053 0.000 0.977 525 Y HN -0.005 nan 8.280 nan 0.000 0.529 526 I N 1.468 121.653 120.570 -0.642 0.000 2.141 526 I HA -0.138 4.032 4.170 0.000 0.000 0.236 526 I C -0.306 175.662 176.117 -0.249 0.000 1.071 526 I CA 1.051 62.026 61.300 -0.542 0.000 1.345 526 I CB -1.700 36.005 38.000 -0.492 0.000 1.066 526 I HN 0.131 nan 8.210 nan 0.000 0.406 527 P HA -0.186 nan 4.420 nan 0.000 0.217 527 P C 0.806 178.091 177.300 -0.025 0.000 1.148 527 P CA 1.660 64.561 63.100 -0.331 0.000 0.828 527 P CB -0.151 31.284 31.700 -0.442 0.000 0.783 528 D N -0.344 120.053 120.400 -0.006 0.000 2.178 528 D HA -0.064 4.576 4.640 0.000 0.000 0.202 528 D C 2.109 178.504 176.300 0.157 0.000 0.974 528 D CA 1.325 55.373 54.000 0.079 0.000 0.841 528 D CB -0.636 40.209 40.800 0.075 0.000 0.953 528 D HN 0.071 nan 8.370 nan 0.000 0.478 529 A N -0.095 122.837 122.820 0.186 0.000 1.933 529 A HA -0.197 4.123 4.320 0.000 0.000 0.218 529 A C 1.604 179.252 177.584 0.106 0.000 1.175 529 A CA 1.118 53.320 52.037 0.275 0.000 0.628 529 A CB -0.852 18.316 19.000 0.279 0.000 0.814 529 A HN 0.292 nan 8.150 nan 0.000 0.444 530 Y N -0.616 119.750 120.300 0.109 0.000 2.490 530 Y HA 0.344 4.894 4.550 0.000 0.000 0.281 530 Y C 1.735 177.744 175.900 0.182 0.000 1.174 530 Y CA -0.006 58.177 58.100 0.138 0.000 1.295 530 Y CB -0.286 38.249 38.460 0.126 0.000 1.062 530 Y HN 0.404 nan 8.280 nan 0.000 0.522 531 G N 2.164 111.116 108.800 0.254 0.000 2.338 531 G HA2 -0.291 3.669 3.960 0.000 0.000 0.296 531 G HA3 -0.291 3.669 3.960 0.000 0.000 0.296 531 G C 0.538 175.550 174.900 0.186 0.000 1.040 531 G CA 0.869 46.085 45.100 0.193 0.000 1.004 531 G HN 0.720 nan 8.290 nan 0.000 0.509 532 I N -3.494 117.170 120.570 0.156 0.000 4.102 532 I HA 0.432 4.602 4.170 0.000 0.000 0.325 532 I C 1.747 177.910 176.117 0.076 0.000 1.471 532 I CA -0.545 60.848 61.300 0.154 0.000 1.133 532 I CB 0.013 38.112 38.000 0.165 0.000 1.184 532 I HN 0.111 nan 8.210 nan 0.000 0.451 533 L N 2.042 123.280 121.223 0.025 0.000 2.017 533 L HA -0.101 4.239 4.340 0.000 0.000 0.208 533 L C 1.882 178.743 176.870 -0.015 0.000 1.073 533 L CA 2.103 56.922 54.840 -0.035 0.000 0.745 533 L CB -0.721 41.324 42.059 -0.023 0.000 0.894 533 L HN 0.237 nan 8.230 nan 0.000 0.432 534 D N -1.189 119.236 120.400 0.042 0.000 2.088 534 D HA -0.281 4.359 4.640 0.000 0.000 0.191 534 D C 1.741 178.104 176.300 0.105 0.000 0.992 534 D CA 1.671 55.704 54.000 0.055 0.000 0.831 534 D CB -0.697 40.142 40.800 0.065 0.000 0.973 534 D HN 0.558 nan 8.370 nan 0.000 0.447 535 W N 1.827 123.099 121.300 -0.047 0.000 2.302 535 W HA -0.254 4.406 4.660 0.000 0.000 0.320 535 W C 2.099 178.582 176.519 -0.061 0.000 1.241 535 W CA 1.376 58.708 57.345 -0.021 0.000 1.264 535 W CB -0.833 28.629 29.460 0.003 0.000 1.154 535 W HN -0.152 nan 8.180 nan 0.000 0.483 536 V N 1.744 121.460 119.914 -0.330 0.000 2.407 536 V HA -0.336 3.785 4.120 0.000 0.000 0.248 536 V C 2.298 178.153 176.094 -0.399 0.000 1.055 536 V CA 2.248 64.208 62.300 -0.565 0.000 1.049 536 V CB -1.034 30.520 31.823 -0.449 0.000 0.662 536 V HN 0.215 nan 8.190 nan 0.000 0.455 537 N N 1.061 119.615 118.700 -0.243 0.000 2.223 537 N HA -0.113 4.627 4.740 0.000 0.000 0.185 537 N C 1.879 177.302 175.510 -0.144 0.000 1.016 537 N CA 1.598 54.533 53.050 -0.192 0.000 0.863 537 N CB -0.564 37.858 38.487 -0.108 0.000 0.983 537 N HN 0.534 nan 8.380 nan 0.000 0.429 538 G N 0.791 109.534 108.800 -0.096 0.000 2.484 538 G HA2 -0.010 3.950 3.960 0.000 0.000 0.218 538 G HA3 -0.010 3.950 3.960 0.000 0.000 0.218 538 G C 0.717 175.562 174.900 -0.093 0.000 1.130 538 G CA -0.198 44.875 45.100 -0.046 0.000 0.784 538 G HN 0.224 nan 8.290 nan 0.000 0.543 539 I N 3.034 123.483 120.570 -0.200 0.000 2.741 539 I HA 0.065 4.236 4.170 0.000 0.000 0.288 539 I C -1.676 174.334 176.117 -0.178 0.000 1.192 539 I CA -1.371 59.778 61.300 -0.251 0.000 1.426 539 I CB 0.922 38.673 38.000 -0.415 0.000 1.367 539 I HN 0.043 nan 8.210 nan 0.000 0.563 540 P HA 0.189 nan 4.420 nan 0.000 0.275 540 P C -0.384 176.973 177.300 0.095 0.000 1.227 540 P CA -0.142 62.942 63.100 -0.027 0.000 0.781 540 P CB 0.716 32.407 31.700 -0.016 0.000 0.906 541 I N 3.121 123.772 120.570 0.135 0.000 2.517 541 I HA 0.116 4.287 4.170 0.000 0.000 0.285 541 I C 1.054 177.309 176.117 0.230 0.000 1.106 541 I CA 0.473 61.903 61.300 0.216 0.000 1.402 541 I CB -0.004 38.115 38.000 0.200 0.000 1.399 541 I HN 0.271 nan 8.210 nan 0.000 0.535 542 K N 6.130 126.696 120.400 0.277 0.000 2.652 542 K HA 0.597 4.917 4.320 0.000 0.000 0.249 542 K C -0.917 175.765 176.600 0.137 0.000 0.986 542 K CA -0.540 55.831 56.287 0.139 0.000 0.867 542 K CB 1.469 33.932 32.500 -0.061 0.000 1.201 542 K HN 0.643 nan 8.250 nan 0.000 0.450 543 A N 2.768 125.545 122.820 -0.072 0.000 2.462 543 A HA 0.506 4.826 4.320 0.000 0.000 0.243 543 A C -0.562 176.662 177.584 -0.600 0.000 1.076 543 A CA -0.204 51.566 52.037 -0.444 0.000 0.773 543 A CB 0.661 19.450 19.000 -0.351 0.000 1.010 543 A HN 0.432 nan 8.150 nan 0.000 0.493 544 V N 1.177 120.406 119.914 -1.142 0.000 3.007 544 V HA 0.520 4.640 4.120 0.000 0.000 0.311 544 V C 0.718 176.278 176.094 -0.889 0.000 1.120 544 V CA -0.047 61.753 62.300 -0.833 0.000 0.980 544 V CB 2.355 33.685 31.823 -0.823 0.000 1.033 544 V HN 1.236 nan 8.190 nan 0.000 0.429 548 T N 2.677 116.962 114.554 -0.449 0.000 2.746 548 T HA 0.070 4.420 4.350 0.000 0.000 0.267 548 T C 1.744 176.331 174.700 -0.189 0.000 1.039 548 T CA 1.717 63.659 62.100 -0.263 0.000 1.142 548 T CB -0.508 68.227 68.868 -0.222 0.000 0.866 548 T HN 0.204 nan 8.240 nan 0.000 0.444 549 L N 1.368 122.399 121.223 -0.320 0.000 1.970 549 L HA -0.119 4.221 4.340 0.000 0.000 0.212 549 L C 2.268 179.129 176.870 -0.016 0.000 1.071 549 L CA 1.854 56.553 54.840 -0.235 0.000 0.751 549 L CB -0.925 40.904 42.059 -0.383 0.000 0.889 549 L HN 0.567 nan 8.230 nan 0.000 0.432 550 Y N -2.117 118.160 120.300 -0.037 0.000 2.516 550 Y HA 0.067 4.618 4.550 0.000 0.000 0.291 550 Y C 2.126 178.037 175.900 0.020 0.000 1.131 550 Y CA 0.519 58.615 58.100 -0.006 0.000 1.281 550 Y CB -1.301 37.142 38.460 -0.027 0.000 1.013 550 Y HN 0.318 nan 8.280 nan 0.000 0.554 551 Q N 0.416 120.276 119.800 0.100 0.000 2.269 551 Q HA 0.105 4.445 4.340 0.000 0.000 0.201 551 Q C 1.543 177.575 176.000 0.054 0.000 0.946 551 Q CA 0.895 56.763 55.803 0.108 0.000 0.877 551 Q CB 0.141 28.891 28.738 0.019 0.000 0.963 551 Q HN 0.545 nan 8.270 nan 0.000 0.472 552 R N -1.539 118.988 120.500 0.046 0.000 2.487 552 R HA 0.187 4.528 4.340 0.000 0.000 0.272 552 R C -0.472 175.710 176.300 -0.197 0.000 0.928 552 R CA -0.031 56.025 56.100 -0.073 0.000 1.077 552 R CB 0.936 31.156 30.300 -0.133 0.000 1.265 552 R HN 0.044 nan 8.270 nan 0.000 0.537 553 Y N 0.588 120.882 120.300 -0.009 0.000 2.549 553 Y HA 0.368 4.918 4.550 0.000 0.000 0.339 553 Y C 0.149 176.066 175.900 0.028 0.000 1.053 553 Y CA -1.133 56.978 58.100 0.017 0.000 1.105 553 Y CB 1.072 39.531 38.460 -0.003 0.000 1.258 553 Y HN -0.450 nan 8.280 nan 0.000 0.478 554 K N 2.862 123.384 120.400 0.204 0.000 2.211 554 K HA 0.469 4.789 4.320 0.000 0.000 0.275 554 K C -0.998 175.581 176.600 -0.035 0.000 1.024 554 K CA -0.172 56.144 56.287 0.049 0.000 0.887 554 K CB 1.087 33.673 32.500 0.144 0.000 1.084 554 K HN 0.606 nan 8.250 nan 0.000 0.463 555 I N 3.876 124.297 120.570 -0.249 0.000 2.378 555 I HA 0.270 4.440 4.170 0.000 0.000 0.291 555 I C -0.818 175.008 176.117 -0.485 0.000 0.992 555 I CA -0.977 60.229 61.300 -0.156 0.000 1.154 555 I CB 0.801 38.812 38.000 0.018 0.000 1.315 555 I HN 0.380 nan 8.210 nan 0.000 0.448 556 Y N 3.605 123.964 120.300 0.098 0.000 2.350 556 Y HA 0.556 5.107 4.550 0.000 0.000 0.338 556 Y C 0.741 176.624 175.900 -0.028 0.000 0.961 556 Y CA -0.946 57.136 58.100 -0.030 0.000 1.100 556 Y CB 2.013 40.534 38.460 0.103 0.000 1.179 556 Y HN 0.583 nan 8.280 nan 0.000 0.454 557 G N 4.254 112.901 108.800 -0.254 0.000 2.355 557 G HA2 0.487 4.447 3.960 0.000 0.000 0.276 557 G HA3 0.487 4.447 3.960 0.000 0.000 0.276 557 G C -0.281 174.744 174.900 0.208 0.000 1.198 557 G CA -0.469 44.556 45.100 -0.126 0.000 0.876 557 G HN 0.573 nan 8.290 nan 0.000 0.478 558 L N 0.000 121.415 121.223 0.320 0.000 2.949 558 L HA 0.000 4.340 4.340 0.000 0.000 0.249 558 L CA 0.000 54.956 54.840 0.194 0.000 0.813 558 L CB 0.000 41.851 42.059 -0.347 0.000 0.961 558 L HN 0.000 nan 8.230 nan 0.000 0.502