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 1y57_1_A DATA FIRST_RESID 82 DATA SEQUENCE MVTTFVALYD YESRTETDLS FKKGERLQIV NNTEGDWWLA HSLSTGQTGY DATA SEQUENCE IPSNYVAPSD SIQAEEWYFG KITRRESERL LLNAENPRGT FLVRESETTK DATA SEQUENCE GAYCLSVSDF DNAKGLNVKH YKIRKLDSGG FYITSRTQFN SLQQLVAYYS DATA SEQUENCE KHADGLCHRL TTVCPTSKPQ TQGLAKDAWE IPRESLRLEV KLGQGCFGEV DATA SEQUENCE WMGTWNGTTR VAIKTLKPGT MSPEAFLQEA QVMKKLRHEK LVQLYAVVSE DATA SEQUENCE EPIYIVTEYM SKGSLLDFLK GETGKYLRLP QLVDMAAQIA SGMAYVERMN DATA SEQUENCE YVHRDLRAAN ILVGENLVCK VADFGLARLI EDNEYTARQG AKFPIKWTAP DATA SEQUENCE EAALYGRFTI KSDVWSFGIL LTELTTKGRV PYPGMVNREV LDQVERGYRM DATA SEQUENCE PCPPECPESL HDLMCQCWRK EPEERPTFEY LQAFLEDYFT STEPQYQPGE DATA SEQUENCE NL 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 82 M HA 0.000 nan 4.480 nan 0.000 0.227 82 M C 0.000 176.223 176.300 -0.129 0.000 1.140 82 M CA 0.000 55.245 55.300 -0.091 0.000 0.988 82 M CB 0.000 32.559 32.600 -0.069 0.000 1.302 83 V N 3.126 122.973 119.914 -0.112 0.000 2.599 83 V HA 0.161 4.282 4.120 0.000 0.000 0.300 83 V C 1.275 177.309 176.094 -0.100 0.000 1.034 83 V CA 2.139 64.362 62.300 -0.129 0.000 1.115 83 V CB 0.820 32.592 31.823 -0.086 0.000 0.934 83 V HN 1.098 nan 8.190 nan 0.000 0.485 84 T N 1.375 115.861 114.554 -0.113 0.000 6.424 84 T HA -0.199 4.151 4.350 0.000 0.000 0.279 84 T C 0.302 175.045 174.700 0.072 0.000 2.176 84 T CA 0.914 63.033 62.100 0.031 0.000 3.628 84 T CB -2.192 66.695 68.868 0.032 0.000 1.165 84 T HN 0.703 nan 8.240 nan 0.000 1.080 85 T N 2.549 117.043 114.554 -0.101 0.000 2.767 85 T HA 0.676 5.026 4.350 0.000 0.000 0.288 85 T C -0.510 174.038 174.700 -0.253 0.000 0.963 85 T CA -0.293 61.777 62.100 -0.049 0.000 1.019 85 T CB 0.526 69.355 68.868 -0.065 0.000 0.923 85 T HN 0.296 nan 8.240 nan 0.000 0.468 86 F N 1.375 121.299 119.950 -0.043 0.000 2.556 86 F HA 0.679 5.206 4.527 0.000 0.000 0.327 86 F C -0.088 175.669 175.800 -0.072 0.000 1.059 86 F CA -1.125 56.849 58.000 -0.044 0.000 0.953 86 F CB 1.588 40.581 39.000 -0.011 0.000 1.227 86 F HN 0.167 nan 8.300 nan 0.000 0.478 87 V N 1.675 121.638 119.914 0.082 0.000 2.540 87 V HA 0.685 4.805 4.120 0.000 0.000 0.302 87 V C -0.233 175.844 176.094 -0.029 0.000 1.035 87 V CA -1.240 61.056 62.300 -0.007 0.000 0.873 87 V CB 1.466 33.252 31.823 -0.062 0.000 0.992 87 V HN 0.908 nan 8.190 nan 0.000 0.428 88 A N 4.482 127.271 122.820 -0.053 0.000 2.450 88 A HA 0.527 4.847 4.320 0.000 0.000 0.255 88 A C 0.805 178.349 177.584 -0.066 0.000 1.096 88 A CA -0.086 51.941 52.037 -0.017 0.000 0.778 88 A CB 0.130 19.223 19.000 0.155 0.000 1.031 88 A HN 0.922 nan 8.150 nan 0.000 0.494 89 L N 1.269 122.367 121.223 -0.208 0.000 2.375 89 L HA 0.135 4.475 4.340 0.000 0.000 0.215 89 L C -0.338 176.038 176.870 -0.823 0.000 1.108 89 L CA 0.601 55.060 54.840 -0.634 0.000 0.830 89 L CB -0.334 41.116 42.059 -1.016 0.000 0.959 89 L HN 0.768 nan 8.230 nan 0.000 0.457 90 Y N -2.067 118.252 120.300 0.032 0.000 2.615 90 Y HA 0.371 4.921 4.550 0.000 0.000 0.341 90 Y C -0.448 175.555 175.900 0.172 0.000 1.089 90 Y CA -1.940 56.153 58.100 -0.011 0.000 1.049 90 Y CB 0.554 38.820 38.460 -0.323 0.000 1.296 90 Y HN -0.220 nan 8.280 nan 0.000 0.470 91 D N 0.693 121.239 120.400 0.244 0.000 2.382 91 D HA 0.113 4.753 4.640 0.000 0.000 0.245 91 D C -1.272 175.076 176.300 0.081 0.000 1.120 91 D CA 0.463 54.526 54.000 0.105 0.000 0.890 91 D CB 0.858 41.686 40.800 0.048 0.000 1.201 91 D HN 0.508 nan 8.370 nan 0.000 0.433 92 Y N 0.459 120.466 120.300 -0.489 0.000 2.386 92 Y HA 0.230 4.780 4.550 0.000 0.000 0.334 92 Y C -0.709 174.965 175.900 -0.378 0.000 1.002 92 Y CA -0.852 56.951 58.100 -0.495 0.000 1.068 92 Y CB 1.456 39.355 38.460 -0.935 0.000 1.203 92 Y HN 0.269 nan 8.280 nan 0.000 0.443 93 E N 3.715 123.407 120.200 -0.846 0.000 2.174 93 E HA 0.282 4.632 4.350 0.000 0.000 0.282 93 E C -0.687 175.410 176.600 -0.837 0.000 0.992 93 E CA -0.543 55.482 56.400 -0.625 0.000 0.803 93 E CB 1.138 30.611 29.700 -0.377 0.000 1.090 93 E HN 0.655 nan 8.360 nan 0.000 0.396 94 S N 3.259 118.723 115.700 -0.394 0.000 2.546 94 S HA -0.024 4.446 4.470 0.000 0.000 0.290 94 S C 0.625 175.130 174.600 -0.159 0.000 1.290 94 S CA 0.111 58.215 58.200 -0.160 0.000 1.069 94 S CB 0.182 63.375 63.200 -0.011 0.000 0.846 94 S HN 0.634 nan 8.310 nan 0.000 0.495 95 R N 1.962 122.411 120.500 -0.086 0.000 2.549 95 R HA 0.252 4.592 4.340 0.000 0.000 0.361 95 R C 0.226 176.500 176.300 -0.043 0.000 0.969 95 R CA -0.171 55.884 56.100 -0.075 0.000 1.158 95 R CB -0.064 30.185 30.300 -0.086 0.000 1.456 95 R HN 0.607 nan 8.270 nan 0.000 0.540 96 T N -3.109 111.443 114.554 -0.004 0.000 2.742 96 T HA 0.324 4.674 4.350 0.000 0.000 0.282 96 T C 0.408 175.140 174.700 0.052 0.000 1.025 96 T CA -0.884 61.219 62.100 0.005 0.000 1.020 96 T CB 2.049 70.908 68.868 -0.015 0.000 1.317 96 T HN 0.075 nan 8.240 nan 0.000 0.538 97 E N 0.110 120.364 120.200 0.090 0.000 2.427 97 E HA 0.035 4.385 4.350 0.000 0.000 0.196 97 E C 1.117 177.791 176.600 0.124 0.000 1.028 97 E CA 1.186 57.658 56.400 0.120 0.000 0.864 97 E CB 0.034 29.842 29.700 0.180 0.000 0.813 97 E HN 0.833 nan 8.360 nan 0.000 0.514 98 T N -1.488 113.143 114.554 0.130 0.000 3.058 98 T HA 0.010 4.360 4.350 0.000 0.000 0.278 98 T C 0.057 174.917 174.700 0.268 0.000 0.974 98 T CA -0.537 61.675 62.100 0.187 0.000 0.893 98 T CB 0.070 69.052 68.868 0.189 0.000 1.138 98 T HN -0.013 nan 8.240 nan 0.000 0.529 99 D N 1.724 122.259 120.400 0.225 0.000 2.387 99 D HA 0.480 5.120 4.640 0.000 0.000 0.251 99 D C -0.384 176.105 176.300 0.315 0.000 1.141 99 D CA -0.953 53.243 54.000 0.326 0.000 0.987 99 D CB 1.047 42.062 40.800 0.358 0.000 1.116 99 D HN 0.196 nan 8.370 nan 0.000 0.491 100 L N 0.132 121.598 121.223 0.404 0.000 2.349 100 L HA 0.400 4.741 4.340 0.000 0.000 0.278 100 L C -0.671 176.476 176.870 0.462 0.000 0.996 100 L CA -0.369 54.682 54.840 0.353 0.000 0.825 100 L CB 1.652 43.895 42.059 0.307 0.000 1.243 100 L HN 0.366 nan 8.230 nan 0.000 0.412 101 S N 5.014 120.872 115.700 0.264 0.000 2.564 101 S HA 0.648 5.118 4.470 0.000 0.000 0.278 101 S C -0.615 174.142 174.600 0.262 0.000 1.333 101 S CA 0.060 58.341 58.200 0.136 0.000 1.048 101 S CB 0.009 63.226 63.200 0.028 0.000 0.900 101 S HN 0.512 nan 8.310 nan 0.000 0.505 102 F N -0.046 120.009 119.950 0.175 0.000 2.713 102 F HA 0.703 5.230 4.527 0.000 0.000 0.311 102 F C -1.017 174.865 175.800 0.137 0.000 1.141 102 F CA -1.367 56.715 58.000 0.136 0.000 0.939 102 F CB 0.974 40.056 39.000 0.137 0.000 1.325 102 F HN 0.099 nan 8.300 nan 0.000 0.453 103 K N 1.424 122.023 120.400 0.330 0.000 2.208 103 K HA 0.318 4.638 4.320 0.000 0.000 0.247 103 K C -0.868 175.900 176.600 0.281 0.000 0.953 103 K CA -0.924 55.491 56.287 0.213 0.000 0.837 103 K CB 2.067 34.644 32.500 0.129 0.000 1.131 103 K HN 0.897 nan 8.250 nan 0.000 0.431 104 K N -0.571 119.945 120.400 0.193 0.000 2.485 104 K HA 0.126 4.446 4.320 0.000 0.000 0.277 104 K C 0.722 177.370 176.600 0.080 0.000 0.990 104 K CA 0.874 57.239 56.287 0.129 0.000 0.994 104 K CB -0.004 32.524 32.500 0.047 0.000 0.906 104 K HN 0.706 nan 8.250 nan 0.000 0.488 105 G N 1.187 110.007 108.800 0.034 0.000 2.225 105 G HA2 -0.354 3.606 3.960 0.000 0.000 0.254 105 G HA3 -0.354 3.606 3.960 0.000 0.000 0.254 105 G C 0.002 174.921 174.900 0.030 0.000 0.988 105 G CA 0.465 45.572 45.100 0.012 0.000 0.625 105 G HN 0.845 nan 8.290 nan 0.000 0.527 106 E N 0.870 121.113 120.200 0.071 0.000 2.392 106 E HA 0.444 4.794 4.350 0.000 0.000 0.264 106 E C 0.582 177.190 176.600 0.013 0.000 1.024 106 E CA -0.455 55.984 56.400 0.064 0.000 0.903 106 E CB 0.296 30.074 29.700 0.131 0.000 0.963 106 E HN 0.445 nan 8.360 nan 0.000 0.432 107 R N 3.982 124.490 120.500 0.013 0.000 2.312 107 R HA 0.443 4.783 4.340 0.000 0.000 0.311 107 R C -0.690 175.618 176.300 0.012 0.000 1.004 107 R CA -0.456 55.649 56.100 0.009 0.000 0.902 107 R CB 0.801 31.107 30.300 0.011 0.000 1.073 107 R HN 0.432 nan 8.270 nan 0.000 0.457 108 L N 2.573 123.813 121.223 0.028 0.000 2.408 108 L HA 0.348 4.688 4.340 0.000 0.000 0.268 108 L C -0.336 176.601 176.870 0.113 0.000 0.986 108 L CA -1.247 53.612 54.840 0.032 0.000 0.820 108 L CB 2.144 44.168 42.059 -0.057 0.000 1.303 108 L HN 0.329 nan 8.230 nan 0.000 0.411 109 Q N 3.947 123.816 119.800 0.114 0.000 2.288 109 Q HA 0.524 4.864 4.340 0.000 0.000 0.258 109 Q C -0.726 175.323 176.000 0.082 0.000 0.957 109 Q CA 0.153 56.031 55.803 0.124 0.000 0.919 109 Q CB 2.105 30.904 28.738 0.101 0.000 1.185 109 Q HN 0.494 nan 8.270 nan 0.000 0.408 110 I N 2.458 123.083 120.570 0.091 0.000 2.476 110 I HA 0.103 4.273 4.170 0.000 0.000 0.281 110 I C 1.097 177.168 176.117 -0.077 0.000 1.040 110 I CA -0.459 60.786 61.300 -0.092 0.000 1.094 110 I CB 1.569 39.334 38.000 -0.393 0.000 1.219 110 I HN 0.366 nan 8.210 nan 0.000 0.450 111 V N 1.389 121.245 119.914 -0.096 0.000 3.235 111 V HA 0.256 4.376 4.120 0.000 0.000 0.259 111 V C 0.610 176.620 176.094 -0.140 0.000 1.133 111 V CA 0.747 62.997 62.300 -0.083 0.000 1.128 111 V CB -0.348 31.439 31.823 -0.061 0.000 0.757 111 V HN 0.693 nan 8.190 nan 0.000 0.469 112 N N 3.609 122.179 118.700 -0.216 0.000 2.696 112 N HA 0.269 5.009 4.740 0.000 0.000 0.246 112 N C -0.464 174.718 175.510 -0.547 0.000 1.057 112 N CA 0.051 52.946 53.050 -0.260 0.000 0.867 112 N CB 0.998 39.398 38.487 -0.145 0.000 1.141 112 N HN 0.681 nan 8.380 nan 0.000 0.517 113 N N 0.427 118.697 118.700 -0.716 0.000 2.380 113 N HA 0.032 4.772 4.740 0.000 0.000 0.255 113 N C 0.469 175.552 175.510 -0.711 0.000 1.158 113 N CA -0.274 51.891 53.050 -1.476 0.000 0.878 113 N CB 0.158 37.709 38.487 -1.560 0.000 1.138 113 N HN 0.040 nan 8.380 nan 0.000 0.509 114 T N -1.028 113.320 114.554 -0.343 0.000 2.643 114 T HA -0.098 4.253 4.350 0.000 0.000 0.264 114 T C 0.614 175.347 174.700 0.055 0.000 1.045 114 T CA 1.703 63.747 62.100 -0.094 0.000 1.155 114 T CB 0.026 68.865 68.868 -0.049 0.000 0.863 114 T HN 0.445 nan 8.240 nan 0.000 0.420 115 E N -2.281 118.018 120.200 0.164 0.000 1.266 115 E HA 0.458 4.808 4.350 0.000 0.000 0.163 115 E C -0.610 176.233 176.600 0.406 0.000 2.131 115 E CA 0.036 56.655 56.400 0.365 0.000 1.259 115 E CB 0.603 30.427 29.700 0.205 0.000 1.317 115 E HN 1.083 nan 8.360 nan 0.000 0.757 116 G N 0.157 109.109 108.800 0.253 0.000 2.795 116 G HA2 -0.151 3.810 3.960 0.000 0.000 0.664 116 G HA3 -0.151 3.810 3.960 0.000 0.000 0.664 116 G C -0.188 174.759 174.900 0.077 0.000 1.381 116 G CA 0.245 45.464 45.100 0.198 0.000 0.853 116 G HN 0.523 nan 8.290 nan 0.000 0.545 117 D N -0.534 119.870 120.400 0.007 0.000 2.349 117 D HA 0.158 4.798 4.640 0.000 0.000 0.214 117 D C 0.072 176.018 176.300 -0.590 0.000 1.063 117 D CA 0.787 54.623 54.000 -0.272 0.000 0.847 117 D CB 0.260 40.967 40.800 -0.155 0.000 0.933 117 D HN 0.341 nan 8.370 nan 0.000 0.513 118 W N 0.356 121.561 121.300 -0.159 0.000 2.781 118 W HA 0.308 4.968 4.660 0.000 0.000 0.333 118 W C -0.708 175.964 176.519 0.255 0.000 1.047 118 W CA -0.908 56.407 57.345 -0.051 0.000 1.236 118 W CB 1.201 30.665 29.460 0.007 0.000 1.394 118 W HN -0.241 nan 8.180 nan 0.000 0.466 119 W N 4.142 125.578 121.300 0.226 0.000 2.689 119 W HA 0.495 5.155 4.660 0.000 0.000 0.340 119 W C -0.708 175.773 176.519 -0.064 0.000 1.060 119 W CA -1.943 55.446 57.345 0.073 0.000 1.218 119 W CB 1.084 30.454 29.460 -0.149 0.000 1.410 119 W HN -0.009 nan 8.180 nan 0.000 0.528 120 L N 3.234 124.422 121.223 -0.058 0.000 2.361 120 L HA 0.598 4.938 4.340 0.000 0.000 0.278 120 L C -0.025 176.728 176.870 -0.195 0.000 1.113 120 L CA 0.238 54.784 54.840 -0.490 0.000 0.849 120 L CB -0.076 41.706 42.059 -0.461 0.000 1.155 120 L HN 0.405 nan 8.230 nan 0.000 0.452 121 A N 3.992 126.721 122.820 -0.151 0.000 2.423 121 A HA 0.673 4.993 4.320 0.000 0.000 0.304 121 A C -1.616 175.988 177.584 0.032 0.000 1.104 121 A CA -0.546 51.463 52.037 -0.047 0.000 0.757 121 A CB 1.028 19.993 19.000 -0.058 0.000 1.313 121 A HN 0.849 nan 8.150 nan 0.000 0.423 122 H N 0.277 119.323 119.070 -0.041 0.000 2.744 122 H HA 0.586 5.142 4.556 0.000 0.000 0.339 122 H C -0.432 174.899 175.328 0.005 0.000 1.004 122 H CA 0.120 56.161 56.048 -0.012 0.000 1.257 122 H CB 1.662 31.416 29.762 -0.015 0.000 1.552 122 H HN 0.666 nan 8.280 nan 0.000 0.522 123 S N 4.506 120.015 115.700 -0.318 0.000 2.528 123 S HA 0.139 4.609 4.470 0.000 0.000 0.277 123 S C 1.061 175.590 174.600 -0.118 0.000 1.297 123 S CA -0.624 57.485 58.200 -0.151 0.000 1.052 123 S CB 0.325 63.464 63.200 -0.100 0.000 0.917 123 S HN 0.749 nan 8.310 nan 0.000 0.492 124 L N 4.204 125.425 121.223 -0.003 0.000 2.554 124 L HA 0.064 4.404 4.340 0.000 0.000 0.226 124 L C 2.104 178.985 176.870 0.018 0.000 1.137 124 L CA 0.199 55.059 54.840 0.035 0.000 0.863 124 L CB -0.228 41.859 42.059 0.048 0.000 0.985 124 L HN 0.593 nan 8.230 nan 0.000 0.451 125 S N -0.761 114.942 115.700 0.006 0.000 2.398 125 S HA -0.083 4.387 4.470 0.000 0.000 0.220 125 S C 1.973 176.576 174.600 0.004 0.000 1.046 125 S CA 1.524 59.733 58.200 0.015 0.000 0.953 125 S CB 0.090 63.308 63.200 0.030 0.000 0.856 125 S HN 0.555 nan 8.310 nan 0.000 0.506 126 T N -1.962 112.580 114.554 -0.019 0.000 3.014 126 T HA 0.401 4.751 4.350 0.000 0.000 0.250 126 T C 1.501 176.167 174.700 -0.056 0.000 1.060 126 T CA 0.912 62.999 62.100 -0.021 0.000 1.040 126 T CB 0.271 69.135 68.868 -0.006 0.000 0.971 126 T HN 0.563 nan 8.240 nan 0.000 0.497 127 G N 1.433 110.150 108.800 -0.140 0.000 2.168 127 G HA2 -0.270 3.690 3.960 0.000 0.000 0.263 127 G HA3 -0.270 3.690 3.960 0.000 0.000 0.263 127 G C -0.145 174.570 174.900 -0.308 0.000 0.977 127 G CA 0.319 45.293 45.100 -0.209 0.000 0.659 127 G HN 0.699 nan 8.290 nan 0.000 0.533 128 Q N 0.255 119.902 119.800 -0.256 0.000 2.299 128 Q HA 0.570 4.910 4.340 0.000 0.000 0.246 128 Q C -0.031 175.869 176.000 -0.167 0.000 0.935 128 Q CA 0.222 55.948 55.803 -0.128 0.000 0.887 128 Q CB 1.085 29.809 28.738 -0.024 0.000 1.223 128 Q HN 0.216 nan 8.270 nan 0.000 0.439 129 T N 0.769 115.332 114.554 0.014 0.000 2.855 129 T HA 0.781 5.132 4.350 0.000 0.000 0.281 129 T C -0.275 174.466 174.700 0.069 0.000 1.007 129 T CA -0.413 61.738 62.100 0.085 0.000 1.009 129 T CB 1.514 70.481 68.868 0.166 0.000 0.983 129 T HN 0.806 nan 8.240 nan 0.000 0.455 130 G N 1.050 109.870 108.800 0.034 0.000 2.320 130 G HA2 0.438 4.398 3.960 0.000 0.000 0.296 130 G HA3 0.438 4.398 3.960 0.000 0.000 0.296 130 G C -2.201 172.692 174.900 -0.012 0.000 1.306 130 G CA -0.868 44.274 45.100 0.070 0.000 0.836 130 G HN 0.509 nan 8.290 nan 0.000 0.517 131 Y N -0.239 120.185 120.300 0.206 0.000 2.299 131 Y HA 0.594 5.144 4.550 0.000 0.000 0.326 131 Y C 0.945 177.068 175.900 0.372 0.000 1.164 131 Y CA 0.057 58.323 58.100 0.277 0.000 1.234 131 Y CB 1.453 40.065 38.460 0.253 0.000 1.219 131 Y HN 0.645 nan 8.280 nan 0.000 0.497 132 I N 1.433 122.242 120.570 0.397 0.000 2.828 132 I HA 0.667 4.837 4.170 0.000 0.000 0.302 132 I C -3.028 172.799 176.117 -0.483 0.000 1.101 132 I CA -3.226 58.118 61.300 0.075 0.000 1.031 132 I CB 2.074 40.065 38.000 -0.015 0.000 1.231 132 I HN 0.192 nan 8.210 nan 0.000 0.427 133 P HA 0.159 nan 4.420 nan 0.000 0.282 133 P C 0.430 177.167 177.300 -0.938 0.000 1.262 133 P CA -0.223 61.916 63.100 -1.601 0.000 0.773 133 P CB 1.267 31.927 31.700 -1.734 0.000 0.879 134 S N 2.724 117.769 115.700 -1.091 0.000 2.447 134 S HA -0.152 4.318 4.470 0.000 0.000 0.233 134 S C 1.307 175.488 174.600 -0.698 0.000 1.006 134 S CA 0.751 58.162 58.200 -1.315 0.000 0.957 134 S CB -1.009 60.858 63.200 -2.222 0.000 0.773 134 S HN 0.519 nan 8.310 nan 0.000 0.507 135 N N 0.156 118.611 118.700 -0.408 0.000 2.521 135 N HA -0.069 4.671 4.740 0.000 0.000 0.188 135 N C 0.375 175.987 175.510 0.171 0.000 1.146 135 N CA 0.380 53.370 53.050 -0.101 0.000 0.893 135 N CB -0.654 37.794 38.487 -0.064 0.000 0.975 135 N HN 0.465 nan 8.380 nan 0.000 0.451 136 Y N 0.706 120.947 120.300 -0.098 0.000 2.457 136 Y HA 0.251 4.801 4.550 0.000 0.000 0.263 136 Y C 1.003 176.920 175.900 0.029 0.000 1.164 136 Y CA -0.830 57.365 58.100 0.159 0.000 1.274 136 Y CB 0.218 38.845 38.460 0.278 0.000 1.097 136 Y HN 0.015 nan 8.280 nan 0.000 0.523 137 V N -2.556 117.395 119.914 0.062 0.000 3.001 137 V HA 1.020 5.140 4.120 0.000 0.000 0.314 137 V C -0.532 175.637 176.094 0.126 0.000 1.099 137 V CA -1.437 60.892 62.300 0.048 0.000 0.989 137 V CB 1.518 33.363 31.823 0.036 0.000 1.040 137 V HN -0.078 nan 8.190 nan 0.000 0.434 138 A N 2.547 125.458 122.820 0.153 0.000 2.454 138 A HA 1.014 5.334 4.320 0.000 0.000 0.302 138 A C -3.091 174.561 177.584 0.113 0.000 1.079 138 A CA -2.133 49.986 52.037 0.136 0.000 0.731 138 A CB 1.757 20.744 19.000 -0.021 0.000 1.299 138 A HN 0.748 nan 8.150 nan 0.000 0.413 139 P HA 0.057 nan 4.420 nan 0.000 0.265 139 P C 0.995 178.113 177.300 -0.304 0.000 1.193 139 P CA 0.425 63.255 63.100 -0.452 0.000 0.765 139 P CB 0.831 32.332 31.700 -0.331 0.000 0.823 140 S N 0.975 116.467 115.700 -0.347 0.000 2.474 140 S HA -0.155 4.315 4.470 0.000 0.000 0.235 140 S C 1.209 175.707 174.600 -0.170 0.000 0.997 140 S CA 1.130 59.207 58.200 -0.205 0.000 0.949 140 S CB -0.703 62.394 63.200 -0.172 0.000 0.766 140 S HN 0.323 nan 8.310 nan 0.000 0.517 141 D N 2.421 122.712 120.400 -0.182 0.000 2.123 141 D HA 0.010 4.650 4.640 0.000 0.000 0.200 141 D C 1.273 177.496 176.300 -0.128 0.000 0.976 141 D CA 1.145 55.066 54.000 -0.133 0.000 0.831 141 D CB -0.511 40.217 40.800 -0.121 0.000 0.974 141 D HN 0.640 nan 8.370 nan 0.000 0.469 142 S N 0.406 116.020 115.700 -0.142 0.000 2.572 142 S HA 0.023 4.493 4.470 0.000 0.000 0.279 142 S C 1.287 175.766 174.600 -0.201 0.000 1.341 142 S CA -0.698 57.417 58.200 -0.142 0.000 1.043 142 S CB 1.419 64.551 63.200 -0.114 0.000 0.887 142 S HN 0.001 nan 8.310 nan 0.000 0.516 143 I N 1.841 122.251 120.570 -0.267 0.000 2.423 143 I HA -0.140 4.031 4.170 0.000 0.000 0.254 143 I C 2.183 178.038 176.117 -0.436 0.000 1.151 143 I CA 1.562 62.587 61.300 -0.458 0.000 1.421 143 I CB -0.617 36.944 38.000 -0.732 0.000 1.079 143 I HN 0.758 nan 8.210 nan 0.000 0.431 144 Q N 0.439 120.097 119.800 -0.237 0.000 2.291 144 Q HA -0.030 4.310 4.340 0.000 0.000 0.206 144 Q C 2.231 178.127 176.000 -0.173 0.000 0.976 144 Q CA 1.446 57.193 55.803 -0.094 0.000 0.875 144 Q CB -0.625 28.093 28.738 -0.033 0.000 0.927 144 Q HN 0.634 nan 8.270 nan 0.000 0.450 145 A N 0.384 123.077 122.820 -0.211 0.000 2.067 145 A HA -0.096 4.224 4.320 0.000 0.000 0.219 145 A C 0.531 177.928 177.584 -0.312 0.000 1.158 145 A CA 0.567 52.472 52.037 -0.221 0.000 0.661 145 A CB -0.036 18.853 19.000 -0.185 0.000 0.801 145 A HN 0.095 nan 8.150 nan 0.000 0.452 146 E N 0.238 120.163 120.200 -0.458 0.000 2.316 146 E HA 0.061 4.412 4.350 0.000 0.000 0.275 146 E C 0.554 176.748 176.600 -0.675 0.000 1.029 146 E CA -0.170 55.767 56.400 -0.772 0.000 0.871 146 E CB 1.004 29.816 29.700 -1.480 0.000 1.022 146 E HN 0.569 nan 8.360 nan 0.000 0.418 147 E N 4.204 124.065 120.200 -0.565 0.000 2.153 147 E HA -0.134 4.216 4.350 0.000 0.000 0.194 147 E C 1.104 177.602 176.600 -0.169 0.000 0.988 147 E CA 0.902 57.110 56.400 -0.319 0.000 0.811 147 E CB 0.104 29.711 29.700 -0.155 0.000 0.746 147 E HN 0.685 nan 8.360 nan 0.000 0.466 148 W N -0.413 120.916 121.300 0.048 0.000 3.180 148 W HA 0.043 4.703 4.660 0.000 0.000 0.254 148 W C 0.041 176.736 176.519 0.294 0.000 1.318 148 W CA -0.672 56.727 57.345 0.089 0.000 1.608 148 W CB -0.709 28.702 29.460 -0.082 0.000 1.124 148 W HN -0.068 nan 8.180 nan 0.000 0.694 149 Y N 1.521 121.852 120.300 0.051 0.000 2.383 149 Y HA 0.234 4.784 4.550 0.000 0.000 0.344 149 Y C -0.075 175.896 175.900 0.119 0.000 0.986 149 Y CA -0.952 57.236 58.100 0.146 0.000 1.175 149 Y CB 0.222 38.585 38.460 -0.162 0.000 1.152 149 Y HN -0.182 nan 8.280 nan 0.000 0.511 150 F N 3.453 123.097 119.950 -0.509 0.000 2.678 150 F HA 0.317 4.844 4.527 0.000 0.000 0.305 150 F C 1.492 177.025 175.800 -0.445 0.000 1.090 150 F CA 0.353 58.147 58.000 -0.343 0.000 1.272 150 F CB 0.087 38.991 39.000 -0.160 0.000 1.060 150 F HN 0.842 nan 8.300 nan 0.000 0.576 151 G N 0.846 109.143 108.800 -0.838 0.000 2.531 151 G HA2 -0.372 3.588 3.960 0.000 0.000 0.274 151 G HA3 -0.372 3.588 3.960 0.000 0.000 0.274 151 G C 0.280 175.134 174.900 -0.077 0.000 1.159 151 G CA -0.098 44.777 45.100 -0.375 0.000 0.969 151 G HN 0.240 nan 8.290 nan 0.000 0.554 152 K N 1.540 121.952 120.400 0.020 0.000 2.184 152 K HA 0.520 4.840 4.320 0.000 0.000 0.259 152 K C 0.327 176.946 176.600 0.031 0.000 1.119 152 K CA -0.226 56.083 56.287 0.037 0.000 0.991 152 K CB -0.763 31.766 32.500 0.048 0.000 1.522 152 K HN 0.621 nan 8.250 nan 0.000 0.405 153 I N -0.230 120.359 120.570 0.032 0.000 2.646 153 I HA 0.439 4.609 4.170 0.000 0.000 0.299 153 I C 0.269 176.395 176.117 0.015 0.000 1.036 153 I CA -1.012 60.310 61.300 0.037 0.000 1.074 153 I CB 1.857 39.899 38.000 0.070 0.000 1.258 153 I HN 0.232 nan 8.210 nan 0.000 0.430 154 T N 0.479 115.037 114.554 0.005 0.000 2.813 154 T HA 0.220 4.570 4.350 0.000 0.000 0.297 154 T C 1.068 175.748 174.700 -0.034 0.000 1.036 154 T CA -0.208 61.882 62.100 -0.017 0.000 1.044 154 T CB 1.309 70.165 68.868 -0.019 0.000 0.993 154 T HN 0.918 nan 8.240 nan 0.000 0.535 155 R N 0.364 120.814 120.500 -0.084 0.000 2.096 155 R HA -0.141 4.199 4.340 0.000 0.000 0.240 155 R C 2.384 178.642 176.300 -0.069 0.000 1.139 155 R CA 1.250 57.252 56.100 -0.163 0.000 0.952 155 R CB -0.125 29.988 30.300 -0.312 0.000 0.854 155 R HN 0.536 nan 8.270 nan 0.000 0.436 156 R N 0.359 120.830 120.500 -0.048 0.000 2.115 156 R HA -0.113 4.227 4.340 0.000 0.000 0.230 156 R C 2.102 178.405 176.300 0.005 0.000 1.111 156 R CA 1.449 57.542 56.100 -0.013 0.000 0.976 156 R CB -0.422 29.868 30.300 -0.017 0.000 0.870 156 R HN 0.367 nan 8.270 nan 0.000 0.445 157 E N 0.961 121.163 120.200 0.002 0.000 2.107 157 E HA -0.108 4.242 4.350 0.000 0.000 0.191 157 E C 1.767 178.370 176.600 0.005 0.000 0.982 157 E CA 1.589 57.995 56.400 0.010 0.000 0.809 157 E CB -0.069 29.641 29.700 0.018 0.000 0.756 157 E HN 0.221 nan 8.360 nan 0.000 0.459 158 S N 0.002 115.704 115.700 0.004 0.000 2.382 158 S HA -0.218 4.252 4.470 0.000 0.000 0.228 158 S C 1.850 176.443 174.600 -0.011 0.000 1.027 158 S CA 1.302 59.487 58.200 -0.024 0.000 0.991 158 S CB -0.438 62.773 63.200 0.018 0.000 0.823 158 S HN 0.393 nan 8.310 nan 0.000 0.469 159 E N 1.153 121.381 120.200 0.047 0.000 2.051 159 E HA -0.127 4.223 4.350 0.000 0.000 0.192 159 E C 2.413 179.014 176.600 0.001 0.000 0.991 159 E CA 0.992 57.413 56.400 0.034 0.000 0.799 159 E CB -0.253 29.490 29.700 0.071 0.000 0.748 159 E HN 0.540 nan 8.360 nan 0.000 0.449 160 R N 0.938 121.440 120.500 0.004 0.000 2.103 160 R HA -0.183 4.157 4.340 0.000 0.000 0.242 160 R C 2.322 178.618 176.300 -0.006 0.000 1.142 160 R CA 1.267 57.369 56.100 0.002 0.000 0.960 160 R CB -0.229 30.076 30.300 0.008 0.000 0.858 160 R HN 0.170 nan 8.270 nan 0.000 0.439 161 L N 0.302 121.513 121.223 -0.020 0.000 2.056 161 L HA -0.151 4.189 4.340 0.000 0.000 0.207 161 L C 2.377 179.215 176.870 -0.054 0.000 1.078 161 L CA 0.957 55.777 54.840 -0.033 0.000 0.749 161 L CB -0.251 41.767 42.059 -0.069 0.000 0.901 161 L HN 0.243 nan 8.230 nan 0.000 0.433 162 L N -0.610 120.569 121.223 -0.075 0.000 2.217 162 L HA -0.138 4.202 4.340 0.000 0.000 0.211 162 L C 1.975 178.826 176.870 -0.032 0.000 1.107 162 L CA 0.673 55.471 54.840 -0.071 0.000 0.783 162 L CB -0.156 41.852 42.059 -0.086 0.000 0.919 162 L HN 0.263 nan 8.230 nan 0.000 0.442 163 L N -0.248 120.964 121.223 -0.018 0.000 2.627 163 L HA 0.007 4.347 4.340 0.000 0.000 0.233 163 L C 0.969 177.844 176.870 0.009 0.000 1.144 163 L CA -0.323 54.517 54.840 0.001 0.000 0.892 163 L CB -0.710 41.350 42.059 0.002 0.000 1.039 163 L HN 0.297 nan 8.230 nan 0.000 0.442 164 N N 1.432 120.134 118.700 0.004 0.000 2.292 164 N HA -0.125 4.615 4.740 0.000 0.000 0.258 164 N C 1.130 176.650 175.510 0.015 0.000 1.261 164 N CA 0.709 53.766 53.050 0.011 0.000 0.845 164 N CB 1.262 39.755 38.487 0.010 0.000 1.064 164 N HN 0.209 nan 8.380 nan 0.000 0.471 165 A N 4.319 127.150 122.820 0.018 0.000 2.024 165 A HA -0.154 4.166 4.320 0.000 0.000 0.220 165 A C 1.578 179.170 177.584 0.013 0.000 1.164 165 A CA 1.457 53.507 52.037 0.021 0.000 0.643 165 A CB -0.135 18.877 19.000 0.020 0.000 0.806 165 A HN 0.875 nan 8.150 nan 0.000 0.451 166 E N -0.192 120.013 120.200 0.009 0.000 2.481 166 E HA 0.044 4.394 4.350 0.000 0.000 0.198 166 E C -0.567 176.033 176.600 -0.001 0.000 1.027 166 E CA -0.502 55.900 56.400 0.003 0.000 0.900 166 E CB 0.089 29.793 29.700 0.007 0.000 0.993 166 E HN 0.426 nan 8.360 nan 0.000 0.482 167 N N 2.932 121.632 118.700 0.000 0.000 2.497 167 N HA 0.098 4.838 4.740 0.000 0.000 0.268 167 N C -2.395 173.105 175.510 -0.017 0.000 1.171 167 N CA -1.211 51.837 53.050 -0.002 0.000 0.948 167 N CB 0.417 38.902 38.487 -0.002 0.000 1.069 167 N HN -0.055 nan 8.380 nan 0.000 0.460 168 P HA 0.077 nan 4.420 nan 0.000 0.270 168 P C 0.112 177.368 177.300 -0.073 0.000 1.223 168 P CA -0.307 62.766 63.100 -0.044 0.000 0.785 168 P CB 0.681 32.372 31.700 -0.014 0.000 0.923 169 R N 1.180 121.587 120.500 -0.155 0.000 2.583 169 R HA 0.237 4.577 4.340 0.000 0.000 0.274 169 R C 1.100 177.210 176.300 -0.316 0.000 0.998 169 R CA 1.426 57.358 56.100 -0.280 0.000 1.081 169 R CB -0.820 29.202 30.300 -0.463 0.000 0.940 169 R HN 0.843 nan 8.270 nan 0.000 0.413 170 G N 2.410 111.093 108.800 -0.196 0.000 2.141 170 G HA2 -0.259 3.701 3.960 0.000 0.000 0.242 170 G HA3 -0.259 3.701 3.960 0.000 0.000 0.242 170 G C 0.126 175.122 174.900 0.161 0.000 0.982 170 G CA 0.293 45.418 45.100 0.042 0.000 0.662 170 G HN 0.676 nan 8.290 nan 0.000 0.527 171 T N 0.964 115.582 114.554 0.106 0.000 2.940 171 T HA 0.506 4.856 4.350 0.000 0.000 0.309 171 T C -0.026 174.792 174.700 0.197 0.000 1.056 171 T CA 1.203 63.386 62.100 0.137 0.000 1.137 171 T CB 0.546 69.433 68.868 0.032 0.000 0.976 171 T HN 1.248 nan 8.240 nan 0.000 0.547 172 F N 1.834 121.772 119.950 -0.019 0.000 2.686 172 F HA 0.787 5.314 4.527 0.000 0.000 0.311 172 F C -1.967 173.812 175.800 -0.034 0.000 1.128 172 F CA -1.879 56.097 58.000 -0.040 0.000 0.946 172 F CB 0.922 39.900 39.000 -0.037 0.000 1.336 172 F HN 0.483 nan 8.300 nan 0.000 0.457 173 L N 0.153 121.358 121.223 -0.030 0.000 2.479 173 L HA 0.953 5.293 4.340 0.000 0.000 0.255 173 L C -1.801 175.193 176.870 0.207 0.000 1.026 173 L CA -1.270 53.531 54.840 -0.065 0.000 0.842 173 L CB 1.616 43.343 42.059 -0.554 0.000 1.444 173 L HN 0.601 nan 8.230 nan 0.000 0.409 174 V N 1.054 121.171 119.914 0.338 0.000 2.555 174 V HA 0.869 4.989 4.120 0.000 0.000 0.302 174 V C -0.191 176.030 176.094 0.211 0.000 1.038 174 V CA -0.399 62.104 62.300 0.339 0.000 0.887 174 V CB 1.620 33.742 31.823 0.498 0.000 0.991 174 V HN 1.031 nan 8.190 nan 0.000 0.434 175 R N 2.183 122.799 120.500 0.193 0.000 2.831 175 R HA 0.649 4.989 4.340 0.000 0.000 0.266 175 R C -0.971 175.498 176.300 0.280 0.000 1.051 175 R CA -1.023 55.131 56.100 0.089 0.000 0.943 175 R CB 1.813 32.146 30.300 0.055 0.000 1.228 175 R HN 0.538 nan 8.270 nan 0.000 0.467 176 E N 1.003 121.322 120.200 0.199 0.000 2.392 176 E HA 0.036 4.386 4.350 0.000 0.000 0.264 176 E C -0.522 176.102 176.600 0.040 0.000 1.024 176 E CA -0.064 56.404 56.400 0.114 0.000 0.903 176 E CB 1.147 30.883 29.700 0.060 0.000 0.963 176 E HN 0.421 nan 8.360 nan 0.000 0.432 177 S N 1.723 117.407 115.700 -0.026 0.000 2.548 177 S HA -0.001 4.469 4.470 0.000 0.000 0.277 177 S C 0.767 175.344 174.600 -0.038 0.000 1.315 177 S CA -0.319 57.867 58.200 -0.024 0.000 1.050 177 S CB 0.554 63.734 63.200 -0.033 0.000 0.918 177 S HN 0.445 nan 8.310 nan 0.000 0.497 178 E N 2.188 122.366 120.200 -0.037 0.000 2.371 178 E HA -0.044 4.306 4.350 0.000 0.000 0.194 178 E C 1.489 178.068 176.600 -0.035 0.000 1.012 178 E CA 1.173 57.551 56.400 -0.036 0.000 0.860 178 E CB 0.108 29.781 29.700 -0.044 0.000 0.811 178 E HN 0.908 nan 8.360 nan 0.000 0.502 179 T N -2.579 111.953 114.554 -0.037 0.000 3.000 179 T HA 0.072 4.422 4.350 0.000 0.000 0.248 179 T C 0.979 175.665 174.700 -0.024 0.000 1.034 179 T CA -0.059 62.023 62.100 -0.030 0.000 1.060 179 T CB 0.530 69.379 68.868 -0.032 0.000 0.983 179 T HN -0.205 nan 8.240 nan 0.000 0.482 180 T N 2.535 117.072 114.554 -0.029 0.000 2.833 180 T HA 0.406 4.756 4.350 0.000 0.000 0.297 180 T C -0.627 174.047 174.700 -0.043 0.000 1.015 180 T CA -0.692 61.392 62.100 -0.027 0.000 0.963 180 T CB 1.869 70.725 68.868 -0.020 0.000 0.955 180 T HN 0.241 nan 8.240 nan 0.000 0.449 181 K N 1.923 122.302 120.400 -0.034 0.000 2.484 181 K HA 0.274 4.594 4.320 0.000 0.000 0.280 181 K C 1.373 177.939 176.600 -0.056 0.000 1.013 181 K CA 1.335 57.597 56.287 -0.041 0.000 1.029 181 K CB -0.098 32.389 32.500 -0.022 0.000 0.902 181 K HN 0.909 nan 8.250 nan 0.000 0.481 182 G N 1.896 110.638 108.800 -0.097 0.000 2.234 182 G HA2 -0.308 3.652 3.960 0.000 0.000 0.260 182 G HA3 -0.308 3.652 3.960 0.000 0.000 0.260 182 G C 0.122 174.894 174.900 -0.213 0.000 0.987 182 G CA 0.225 45.254 45.100 -0.118 0.000 0.625 182 G HN 0.915 nan 8.290 nan 0.000 0.532 183 A N -0.822 121.877 122.820 -0.202 0.000 2.252 183 A HA 0.882 5.203 4.320 0.000 0.000 0.305 183 A C -0.203 177.171 177.584 -0.351 0.000 1.097 183 A CA -0.295 51.653 52.037 -0.148 0.000 0.849 183 A CB 0.781 19.759 19.000 -0.036 0.000 1.142 183 A HN 0.682 nan 8.150 nan 0.000 0.499 184 Y N -1.926 118.456 120.300 0.137 0.000 2.753 184 Y HA 0.636 5.187 4.550 0.000 0.000 0.324 184 Y C 0.179 176.143 175.900 0.108 0.000 1.147 184 Y CA -0.702 57.484 58.100 0.144 0.000 1.173 184 Y CB 1.781 40.346 38.460 0.176 0.000 1.361 184 Y HN 0.789 nan 8.280 nan 0.000 0.545 185 C N 1.769 121.252 119.300 0.305 0.000 2.701 185 C HA 0.631 5.092 4.460 0.000 0.000 0.336 185 C C -1.617 173.501 174.990 0.213 0.000 1.123 185 C CA -0.798 58.345 59.018 0.209 0.000 1.326 185 C CB 0.088 27.917 27.740 0.148 0.000 1.833 185 C HN 0.692 nan 8.230 nan 0.000 0.473 186 L N 5.503 126.843 121.223 0.195 0.000 2.257 186 L HA 0.656 4.996 4.340 0.000 0.000 0.290 186 L C -0.107 176.882 176.870 0.199 0.000 1.044 186 L CA 0.826 55.771 54.840 0.175 0.000 0.810 186 L CB 1.309 43.421 42.059 0.087 0.000 1.193 186 L HN 0.749 nan 8.230 nan 0.000 0.425 187 S N 4.062 119.852 115.700 0.150 0.000 2.454 187 S HA 0.828 5.298 4.470 0.000 0.000 0.306 187 S C -0.867 173.744 174.600 0.017 0.000 1.100 187 S CA -0.609 57.600 58.200 0.014 0.000 1.087 187 S CB 1.726 64.957 63.200 0.052 0.000 1.019 187 S HN 0.425 nan 8.310 nan 0.000 0.480 188 V N 2.611 122.494 119.914 -0.051 0.000 2.623 188 V HA 0.487 4.607 4.120 0.000 0.000 0.304 188 V C 0.093 176.172 176.094 -0.024 0.000 1.054 188 V CA -1.030 61.298 62.300 0.046 0.000 0.882 188 V CB 1.996 33.901 31.823 0.137 0.000 1.002 188 V HN 0.958 nan 8.190 nan 0.000 0.424 189 S N 2.488 118.187 115.700 -0.002 0.000 2.549 189 S HA 0.556 5.026 4.470 0.000 0.000 0.279 189 S C -0.611 173.985 174.600 -0.006 0.000 1.321 189 S CA -0.120 58.070 58.200 -0.017 0.000 1.054 189 S CB 1.499 64.694 63.200 -0.009 0.000 0.899 189 S HN 0.815 nan 8.310 nan 0.000 0.497 190 D N 0.265 120.673 120.400 0.012 0.000 2.732 190 D HA 0.670 5.310 4.640 0.000 0.000 0.292 190 D C -1.827 174.552 176.300 0.132 0.000 1.135 190 D CA -0.733 53.295 54.000 0.045 0.000 1.071 190 D CB 1.587 42.409 40.800 0.038 0.000 1.457 190 D HN 0.518 nan 8.370 nan 0.000 0.547 191 F N 1.013 120.939 119.950 -0.040 0.000 2.605 191 F HA 0.239 4.766 4.527 0.000 0.000 0.320 191 F C -1.477 174.316 175.800 -0.011 0.000 1.159 191 F CA -0.759 57.223 58.000 -0.030 0.000 0.999 191 F CB 1.580 40.555 39.000 -0.041 0.000 1.258 191 F HN 0.063 nan 8.300 nan 0.000 0.464 192 D N 4.756 124.880 120.400 -0.460 0.000 2.232 192 D HA 0.167 4.807 4.640 0.000 0.000 0.242 192 D C 0.350 176.439 176.300 -0.352 0.000 1.093 192 D CA -0.112 53.726 54.000 -0.271 0.000 0.845 192 D CB 1.189 41.852 40.800 -0.227 0.000 1.124 192 D HN 0.587 nan 8.370 nan 0.000 0.467 193 N N 2.682 121.362 118.700 -0.035 0.000 2.223 193 N HA -0.151 4.589 4.740 0.000 0.000 0.185 193 N C 1.330 176.841 175.510 0.001 0.000 1.016 193 N CA 1.031 54.135 53.050 0.089 0.000 0.863 193 N CB 0.066 38.623 38.487 0.118 0.000 0.983 193 N HN 0.549 nan 8.380 nan 0.000 0.429 194 A N 0.529 123.315 122.820 -0.056 0.000 1.935 194 A HA 0.042 4.362 4.320 0.000 0.000 0.214 194 A C 1.911 179.432 177.584 -0.106 0.000 1.178 194 A CA 0.989 52.993 52.037 -0.055 0.000 0.640 194 A CB 0.217 19.194 19.000 -0.038 0.000 0.825 194 A HN 0.007 nan 8.150 nan 0.000 0.447 195 K N -1.301 118.988 120.400 -0.186 0.000 2.380 195 K HA 0.339 4.660 4.320 0.000 0.000 0.198 195 K C 0.963 177.392 176.600 -0.286 0.000 1.070 195 K CA 0.751 56.927 56.287 -0.184 0.000 1.040 195 K CB 0.422 32.838 32.500 -0.141 0.000 0.903 195 K HN 0.680 nan 8.250 nan 0.000 0.549 196 G N 1.503 109.956 108.800 -0.579 0.000 2.545 196 G HA2 -0.244 3.716 3.960 0.000 0.000 0.216 196 G HA3 -0.244 3.716 3.960 0.000 0.000 0.216 196 G C -0.679 173.776 174.900 -0.742 0.000 1.314 196 G CA -0.699 43.904 45.100 -0.830 0.000 0.906 196 G HN 0.078 nan 8.290 nan 0.000 0.563 197 L N 1.719 122.767 121.223 -0.291 0.000 2.485 197 L HA 0.417 4.757 4.340 0.000 0.000 0.275 197 L C 0.828 177.647 176.870 -0.085 0.000 1.207 197 L CA 0.684 55.496 54.840 -0.045 0.000 0.855 197 L CB 0.376 42.483 42.059 0.079 0.000 1.114 197 L HN 1.025 nan 8.230 nan 0.000 0.485 198 N N 0.852 119.520 118.700 -0.052 0.000 2.927 198 N HA 0.643 5.383 4.740 0.000 0.000 0.248 198 N C -1.706 173.770 175.510 -0.056 0.000 1.443 198 N CA -0.925 52.091 53.050 -0.057 0.000 0.870 198 N CB 1.733 40.175 38.487 -0.076 0.000 1.444 198 N HN 0.099 nan 8.380 nan 0.000 0.519 199 V N 0.107 119.970 119.914 -0.086 0.000 2.604 199 V HA 0.556 4.676 4.120 0.000 0.000 0.305 199 V C -0.681 175.245 176.094 -0.280 0.000 1.043 199 V CA -0.753 61.439 62.300 -0.180 0.000 0.888 199 V CB 1.660 33.359 31.823 -0.206 0.000 0.995 199 V HN 0.605 nan 8.190 nan 0.000 0.429 200 K N 3.162 123.356 120.400 -0.344 0.000 2.156 200 K HA 0.616 4.936 4.320 0.000 0.000 0.254 200 K C -0.923 175.249 176.600 -0.713 0.000 0.950 200 K CA -0.641 55.387 56.287 -0.432 0.000 0.849 200 K CB 1.685 34.017 32.500 -0.280 0.000 1.100 200 K HN 0.714 nan 8.250 nan 0.000 0.434 201 H N 1.703 120.471 119.070 -0.503 0.000 2.600 201 H HA 0.333 4.889 4.556 0.000 0.000 0.357 201 H C -0.931 174.038 175.328 -0.597 0.000 1.106 201 H CA -0.516 55.304 56.048 -0.379 0.000 1.193 201 H CB 1.370 31.021 29.762 -0.184 0.000 1.594 201 H HN 0.442 nan 8.280 nan 0.000 0.526 202 Y N 1.051 121.400 120.300 0.080 0.000 2.326 202 Y HA 0.181 4.731 4.550 0.000 0.000 0.329 202 Y C 0.528 176.452 175.900 0.040 0.000 0.973 202 Y CA -0.789 57.327 58.100 0.026 0.000 1.162 202 Y CB 1.593 40.020 38.460 -0.055 0.000 1.147 202 Y HN 0.403 nan 8.280 nan 0.000 0.456 203 K N 3.933 124.422 120.400 0.149 0.000 2.412 203 K HA 0.366 4.686 4.320 0.000 0.000 0.281 203 K C -0.834 175.820 176.600 0.090 0.000 1.027 203 K CA -0.002 56.346 56.287 0.101 0.000 0.989 203 K CB 0.411 32.942 32.500 0.051 0.000 0.935 203 K HN 0.708 nan 8.250 nan 0.000 0.475 204 I N 5.833 126.471 120.570 0.113 0.000 2.330 204 I HA 0.244 4.414 4.170 0.000 0.000 0.286 204 I C 0.209 176.371 176.117 0.076 0.000 1.025 204 I CA -0.584 60.785 61.300 0.115 0.000 1.197 204 I CB 1.219 39.354 38.000 0.224 0.000 1.358 204 I HN 0.515 nan 8.210 nan 0.000 0.467 205 R N 3.352 123.722 120.500 -0.216 0.000 2.532 205 R HA 0.535 4.875 4.340 0.000 0.000 0.272 205 R C -0.365 175.844 176.300 -0.150 0.000 1.032 205 R CA -0.753 55.193 56.100 -0.256 0.000 1.089 205 R CB 1.731 31.744 30.300 -0.479 0.000 1.098 205 R HN 0.229 nan 8.270 nan 0.000 0.526 206 K N 2.095 122.484 120.400 -0.018 0.000 2.324 206 K HA 0.424 4.744 4.320 0.000 0.000 0.253 206 K C -0.543 176.064 176.600 0.013 0.000 0.932 206 K CA -0.570 55.681 56.287 -0.061 0.000 0.799 206 K CB 1.001 33.445 32.500 -0.092 0.000 1.154 206 K HN 0.471 nan 8.250 nan 0.000 0.425 207 L N 1.589 122.825 121.223 0.022 0.000 2.472 207 L HA 0.429 4.769 4.340 0.000 0.000 0.256 207 L C 1.370 178.226 176.870 -0.023 0.000 1.111 207 L CA -0.653 54.215 54.840 0.046 0.000 0.800 207 L CB 0.743 42.835 42.059 0.055 0.000 1.286 207 L HN 0.775 nan 8.230 nan 0.000 0.479 208 D N -1.048 119.346 120.400 -0.010 0.000 2.194 208 D HA -0.094 4.546 4.640 0.000 0.000 0.204 208 D C 1.966 178.248 176.300 -0.030 0.000 0.964 208 D CA 1.035 55.024 54.000 -0.018 0.000 0.846 208 D CB -0.116 40.680 40.800 -0.007 0.000 0.962 208 D HN 0.427 nan 8.370 nan 0.000 0.490 209 S N -0.168 115.513 115.700 -0.033 0.000 2.442 209 S HA 0.081 4.551 4.470 0.000 0.000 0.236 209 S C 1.908 176.478 174.600 -0.049 0.000 1.007 209 S CA 1.089 59.267 58.200 -0.035 0.000 0.965 209 S CB -0.011 63.168 63.200 -0.036 0.000 0.773 209 S HN 0.557 nan 8.310 nan 0.000 0.504 210 G N 0.509 109.255 108.800 -0.090 0.000 2.192 210 G HA2 -0.077 3.883 3.960 0.000 0.000 0.193 210 G HA3 -0.077 3.883 3.960 0.000 0.000 0.193 210 G C 0.231 174.972 174.900 -0.266 0.000 0.999 210 G CA -0.388 44.625 45.100 -0.145 0.000 0.659 210 G HN 0.846 nan 8.290 nan 0.000 0.503 211 G N -0.299 108.394 108.800 -0.179 0.000 2.539 211 G HA2 0.579 4.539 3.960 0.000 0.000 0.258 211 G HA3 0.579 4.539 3.960 0.000 0.000 0.258 211 G C -0.590 174.178 174.900 -0.220 0.000 1.202 211 G CA -0.481 44.558 45.100 -0.101 0.000 0.851 211 G HN 0.285 nan 8.290 nan 0.000 0.556 212 F N 0.230 120.334 119.950 0.257 0.000 2.495 212 F HA 0.593 5.120 4.527 0.000 0.000 0.327 212 F C -0.226 175.820 175.800 0.409 0.000 1.103 212 F CA -0.558 57.606 58.000 0.274 0.000 0.949 212 F CB 2.235 41.371 39.000 0.226 0.000 1.142 212 F HN 0.623 nan 8.300 nan 0.000 0.457 213 Y N 0.266 120.799 120.300 0.387 0.000 2.581 213 Y HA 0.642 5.192 4.550 0.000 0.000 0.337 213 Y C -0.697 175.370 175.900 0.279 0.000 1.108 213 Y CA -1.327 56.963 58.100 0.317 0.000 1.033 213 Y CB 0.775 39.322 38.460 0.146 0.000 1.318 213 Y HN 0.483 nan 8.280 nan 0.000 0.459 214 I N 0.777 121.572 120.570 0.375 0.000 2.628 214 I HA 0.035 4.205 4.170 0.000 0.000 0.255 214 I C 0.744 177.068 176.117 0.345 0.000 1.119 214 I CA 1.014 62.458 61.300 0.239 0.000 1.448 214 I CB 0.579 38.658 38.000 0.133 0.000 1.133 214 I HN 0.782 nan 8.210 nan 0.000 0.438 215 T N -1.758 113.043 114.554 0.412 0.000 2.863 215 T HA 0.197 4.547 4.350 0.000 0.000 0.285 215 T C 0.833 175.654 174.700 0.202 0.000 1.009 215 T CA -0.433 61.856 62.100 0.315 0.000 0.989 215 T CB 1.896 70.874 68.868 0.183 0.000 1.004 215 T HN -0.053 nan 8.240 nan 0.000 0.455 216 S N 1.548 117.234 115.700 -0.023 0.000 2.402 216 S HA -0.149 4.321 4.470 0.000 0.000 0.233 216 S C 2.451 176.893 174.600 -0.264 0.000 1.030 216 S CA 2.037 60.000 58.200 -0.395 0.000 1.003 216 S CB -0.182 62.840 63.200 -0.297 0.000 0.813 216 S HN 0.737 nan 8.310 nan 0.000 0.477 217 R N 0.029 120.450 120.500 -0.130 0.000 2.235 217 R HA 0.109 4.449 4.340 0.000 0.000 0.213 217 R C 0.364 176.561 176.300 -0.172 0.000 1.059 217 R CA 0.986 57.010 56.100 -0.126 0.000 0.997 217 R CB -1.701 28.558 30.300 -0.068 0.000 0.884 217 R HN 0.378 nan 8.270 nan 0.000 0.462 218 T N 1.661 116.107 114.554 -0.181 0.000 2.912 218 T HA 0.419 4.769 4.350 0.000 0.000 0.326 218 T C -0.970 173.423 174.700 -0.512 0.000 1.080 218 T CA -0.577 61.298 62.100 -0.375 0.000 1.000 218 T CB 1.368 70.055 68.868 -0.302 0.000 1.008 218 T HN 0.450 nan 8.240 nan 0.000 0.473 219 Q N 2.001 121.409 119.800 -0.653 0.000 2.297 219 Q HA 0.773 5.113 4.340 0.000 0.000 0.268 219 Q C -1.201 174.289 176.000 -0.850 0.000 1.045 219 Q CA -0.899 54.601 55.803 -0.505 0.000 0.861 219 Q CB 2.084 30.694 28.738 -0.213 0.000 1.344 219 Q HN 0.535 nan 8.270 nan 0.000 0.452 220 F N -0.314 119.683 119.950 0.079 0.000 2.599 220 F HA 0.327 4.854 4.527 0.000 0.000 0.311 220 F C 0.547 176.452 175.800 0.175 0.000 1.076 220 F CA -0.860 57.192 58.000 0.087 0.000 0.937 220 F CB 1.474 40.527 39.000 0.087 0.000 1.282 220 F HN 0.485 nan 8.300 nan 0.000 0.460 221 N N -0.377 118.522 118.700 0.331 0.000 2.412 221 N HA 0.081 4.821 4.740 0.000 0.000 0.184 221 N C -0.641 175.104 175.510 0.392 0.000 1.101 221 N CA 0.275 53.487 53.050 0.271 0.000 0.881 221 N CB 0.338 38.921 38.487 0.160 0.000 0.969 221 N HN 0.528 nan 8.380 nan 0.000 0.459 222 S N -1.488 114.462 115.700 0.416 0.000 2.570 222 S HA 0.308 4.778 4.470 0.000 0.000 0.270 222 S C 0.438 175.006 174.600 -0.052 0.000 1.149 222 S CA -0.860 57.485 58.200 0.242 0.000 0.837 222 S CB 0.992 64.271 63.200 0.131 0.000 1.124 222 S HN -0.071 nan 8.310 nan 0.000 0.465 223 L N 0.759 121.713 121.223 -0.448 0.000 2.079 223 L HA -0.186 4.154 4.340 0.000 0.000 0.210 223 L C 2.664 179.423 176.870 -0.186 0.000 1.081 223 L CA 1.495 56.081 54.840 -0.424 0.000 0.752 223 L CB -0.637 41.174 42.059 -0.412 0.000 0.896 223 L HN 0.745 nan 8.230 nan 0.000 0.433 224 Q N -0.311 119.510 119.800 0.035 0.000 2.084 224 Q HA -0.239 4.101 4.340 0.000 0.000 0.202 224 Q C 2.237 178.222 176.000 -0.025 0.000 0.978 224 Q CA 1.575 57.471 55.803 0.155 0.000 0.844 224 Q CB -0.146 28.710 28.738 0.196 0.000 0.898 224 Q HN 0.502 nan 8.270 nan 0.000 0.426 225 Q N -0.249 119.524 119.800 -0.045 0.000 2.172 225 Q HA -0.042 4.298 4.340 0.000 0.000 0.200 225 Q C 2.039 177.779 176.000 -0.434 0.000 0.964 225 Q CA 0.707 56.469 55.803 -0.068 0.000 0.855 225 Q CB -0.069 28.742 28.738 0.121 0.000 0.918 225 Q HN 0.373 nan 8.270 nan 0.000 0.444 226 L N 0.060 120.849 121.223 -0.724 0.000 2.017 226 L HA -0.192 4.148 4.340 0.000 0.000 0.208 226 L C 2.087 178.581 176.870 -0.627 0.000 1.073 226 L CA 1.057 55.137 54.840 -1.267 0.000 0.745 226 L CB -0.161 41.483 42.059 -0.692 0.000 0.894 226 L HN 0.038 nan 8.230 nan 0.000 0.432 227 V N 0.212 119.821 119.914 -0.507 0.000 2.343 227 V HA -0.286 3.834 4.120 0.000 0.000 0.247 227 V C 2.810 178.688 176.094 -0.359 0.000 1.051 227 V CA 1.656 63.635 62.300 -0.535 0.000 1.036 227 V CB -1.071 30.211 31.823 -0.902 0.000 0.654 227 V HN 0.616 nan 8.190 nan 0.000 0.451 228 A N -0.906 121.769 122.820 -0.241 0.000 1.902 228 A HA -0.284 4.037 4.320 0.000 0.000 0.217 228 A C 2.165 179.669 177.584 -0.132 0.000 1.181 228 A CA 2.177 54.138 52.037 -0.128 0.000 0.623 228 A CB -0.786 18.190 19.000 -0.039 0.000 0.818 228 A HN 0.656 nan 8.150 nan 0.000 0.443 229 Y N -1.146 118.972 120.300 -0.303 0.000 2.145 229 Y HA -0.240 4.311 4.550 0.000 0.000 0.286 229 Y C 2.044 177.756 175.900 -0.313 0.000 1.145 229 Y CA 2.077 60.014 58.100 -0.272 0.000 1.148 229 Y CB -0.321 37.941 38.460 -0.330 0.000 0.981 229 Y HN 0.356 nan 8.280 nan 0.000 0.507 230 Y N -0.539 119.693 120.300 -0.114 0.000 2.561 230 Y HA -0.052 4.498 4.550 0.000 0.000 0.291 230 Y C 2.510 178.214 175.900 -0.327 0.000 1.141 230 Y CA 1.073 59.046 58.100 -0.213 0.000 1.303 230 Y CB -0.396 37.932 38.460 -0.220 0.000 1.015 230 Y HN 0.079 nan 8.280 nan 0.000 0.547 231 S N -0.573 114.984 115.700 -0.238 0.000 2.489 231 S HA -0.077 4.393 4.470 0.000 0.000 0.228 231 S C 1.780 176.219 174.600 -0.269 0.000 0.995 231 S CA 0.797 58.854 58.200 -0.239 0.000 0.934 231 S CB 0.012 63.096 63.200 -0.194 0.000 0.771 231 S HN 0.453 nan 8.310 nan 0.000 0.522 232 K N 0.139 120.290 120.400 -0.416 0.000 2.168 232 K HA 0.109 4.430 4.320 0.000 0.000 0.201 232 K C -0.343 175.739 176.600 -0.864 0.000 1.049 232 K CA 0.750 56.626 56.287 -0.684 0.000 0.974 232 K CB 0.168 32.107 32.500 -0.934 0.000 0.792 232 K HN 0.455 nan 8.250 nan 0.000 0.463 233 H N -1.936 116.922 119.070 -0.353 0.000 2.771 233 H HA 0.345 4.902 4.556 0.000 0.000 0.361 233 H C 0.083 175.311 175.328 -0.166 0.000 1.108 233 H CA -0.354 55.521 56.048 -0.289 0.000 1.201 233 H CB 1.891 31.431 29.762 -0.369 0.000 1.681 233 H HN -0.005 nan 8.280 nan 0.000 0.534 234 A N 1.649 124.472 122.820 0.005 0.000 1.877 234 A HA -0.169 4.151 4.320 0.000 0.000 0.216 234 A C 0.904 178.586 177.584 0.163 0.000 1.186 234 A CA 1.513 53.572 52.037 0.036 0.000 0.620 234 A CB -0.635 18.335 19.000 -0.051 0.000 0.822 234 A HN 0.981 nan 8.150 nan 0.000 0.443 235 D N -2.606 117.870 120.400 0.127 0.000 2.740 235 D HA -0.059 4.581 4.640 0.000 0.000 0.231 235 D C 0.901 177.312 176.300 0.185 0.000 1.194 235 D CA 1.987 56.090 54.000 0.170 0.000 0.673 235 D CB -1.378 39.573 40.800 0.251 0.000 0.995 235 D HN 1.413 nan 8.370 nan 0.000 0.411 236 G N -1.206 107.643 108.800 0.082 0.000 2.313 236 G HA2 -0.255 3.705 3.960 0.000 0.000 0.215 236 G HA3 -0.255 3.705 3.960 0.000 0.000 0.215 236 G C 0.571 175.448 174.900 -0.039 0.000 1.023 236 G CA -0.020 45.106 45.100 0.044 0.000 0.626 236 G HN 0.548 nan 8.290 nan 0.000 0.503 237 L N 1.668 122.791 121.223 -0.166 0.000 2.476 237 L HA 0.201 4.541 4.340 0.000 0.000 0.264 237 L C 2.803 179.642 176.870 -0.052 0.000 1.224 237 L CA -0.103 54.531 54.840 -0.342 0.000 0.821 237 L CB 0.332 42.054 42.059 -0.562 0.000 1.101 237 L HN 0.631 nan 8.230 nan 0.000 0.488 238 C N -1.135 118.220 119.300 0.092 0.000 2.411 238 C HA -0.048 4.412 4.460 0.000 0.000 0.279 238 C C 0.875 175.968 174.990 0.172 0.000 1.288 238 C CA 0.293 59.408 59.018 0.161 0.000 1.764 238 C CB -1.344 26.524 27.740 0.212 0.000 1.974 238 C HN 0.877 nan 8.230 nan 0.000 0.498 239 H N -1.319 117.752 119.070 0.002 0.000 3.068 239 H HA 0.440 4.996 4.556 0.000 0.000 0.342 239 H C -0.464 174.837 175.328 -0.047 0.000 1.284 239 H CA -0.573 55.471 56.048 -0.006 0.000 1.181 239 H CB 0.848 30.622 29.762 0.019 0.000 1.898 239 H HN 0.290 nan 8.280 nan 0.000 0.540 240 R N 3.019 123.353 120.500 -0.276 0.000 2.698 240 R HA 0.152 4.492 4.340 0.000 0.000 0.266 240 R C -0.531 175.771 176.300 0.005 0.000 1.026 240 R CA -0.242 55.767 56.100 -0.152 0.000 1.102 240 R CB 0.293 30.449 30.300 -0.239 0.000 0.978 240 R HN 0.529 nan 8.270 nan 0.000 0.436 241 L N 4.750 125.894 121.223 -0.132 0.000 2.410 241 L HA 0.080 4.420 4.340 0.000 0.000 0.273 241 L C 1.487 178.338 176.870 -0.032 0.000 1.144 241 L CA -0.098 54.603 54.840 -0.231 0.000 0.863 241 L CB 1.113 42.667 42.059 -0.840 0.000 1.140 241 L HN 0.950 nan 8.230 nan 0.000 0.463 242 T N -1.743 112.913 114.554 0.170 0.000 3.286 242 T HA 0.105 4.455 4.350 0.000 0.000 0.237 242 T C 0.724 175.585 174.700 0.268 0.000 0.969 242 T CA -0.002 62.207 62.100 0.182 0.000 1.298 242 T CB 0.360 69.322 68.868 0.157 0.000 1.053 242 T HN 0.438 nan 8.240 nan 0.000 0.402 243 T N 2.711 117.436 114.554 0.284 0.000 2.823 243 T HA 0.677 5.027 4.350 0.000 0.000 0.279 243 T C -0.435 174.310 174.700 0.075 0.000 0.998 243 T CA -0.585 61.623 62.100 0.179 0.000 0.994 243 T CB 2.052 70.977 68.868 0.095 0.000 0.960 243 T HN 0.255 nan 8.240 nan 0.000 0.448 244 V N 2.236 122.120 119.914 -0.050 0.000 2.572 244 V HA 0.052 4.172 4.120 0.000 0.000 0.291 244 V C 1.204 177.216 176.094 -0.137 0.000 1.039 244 V CA -0.808 61.310 62.300 -0.303 0.000 1.055 244 V CB 0.594 32.372 31.823 -0.075 0.000 0.969 244 V HN 1.149 nan 8.190 nan 0.000 0.482 245 C N 9.312 128.495 119.300 -0.195 0.000 2.517 245 C HA 0.180 4.640 4.460 0.000 0.000 0.403 245 C C -1.569 173.482 174.990 0.103 0.000 1.467 245 C CA -1.016 57.952 59.018 -0.085 0.000 1.542 245 C CB -0.554 27.011 27.740 -0.291 0.000 2.482 245 C HN 0.776 nan 8.230 nan 0.000 0.610 246 P HA 0.422 nan 4.420 nan 0.000 0.274 246 P C -0.398 177.000 177.300 0.163 0.000 1.237 246 P CA 0.033 63.202 63.100 0.114 0.000 0.793 246 P CB 0.871 32.610 31.700 0.066 0.000 0.977 247 T N -0.142 114.504 114.554 0.153 0.000 2.816 247 T HA 0.362 4.712 4.350 0.000 0.000 0.299 247 T C -0.768 173.975 174.700 0.071 0.000 1.230 247 T CA -0.470 61.720 62.100 0.149 0.000 1.007 247 T CB 0.586 69.577 68.868 0.206 0.000 1.289 247 T HN 0.176 nan 8.240 nan 0.000 0.508 248 S N 2.324 118.041 115.700 0.029 0.000 2.533 248 S HA 0.226 4.697 4.470 0.000 0.000 0.282 248 S C -0.012 174.485 174.600 -0.172 0.000 1.304 248 S CA -0.215 57.957 58.200 -0.047 0.000 1.063 248 S CB 0.335 63.509 63.200 -0.044 0.000 0.881 248 S HN 0.539 nan 8.310 nan 0.000 0.493 249 K N 4.020 124.264 120.400 -0.260 0.000 2.297 249 K HA 0.225 4.545 4.320 0.000 0.000 0.286 249 K C -2.175 174.127 176.600 -0.497 0.000 1.053 249 K CA -1.544 54.379 56.287 -0.607 0.000 0.940 249 K CB 0.338 32.607 32.500 -0.385 0.000 1.019 249 K HN 0.340 nan 8.250 nan 0.000 0.475 250 P HA 0.078 nan 4.420 nan 0.000 0.276 250 P C -1.009 176.228 177.300 -0.104 0.000 1.252 250 P CA -0.358 62.556 63.100 -0.309 0.000 0.802 250 P CB 0.732 32.254 31.700 -0.297 0.000 1.035 251 Q N 0.002 119.795 119.800 -0.012 0.000 2.373 251 Q HA 0.225 4.565 4.340 0.000 0.000 0.255 251 Q C 0.632 176.696 176.000 0.107 0.000 0.980 251 Q CA -0.153 55.691 55.803 0.068 0.000 0.882 251 Q CB 0.205 28.965 28.738 0.038 0.000 1.249 251 Q HN 0.537 nan 8.270 nan 0.000 0.438 252 T N -0.471 114.140 114.554 0.096 0.000 2.856 252 T HA 0.044 4.394 4.350 0.000 0.000 0.306 252 T C -0.039 174.657 174.700 -0.005 0.000 1.062 252 T CA -0.594 61.473 62.100 -0.055 0.000 1.083 252 T CB 0.476 69.311 68.868 -0.054 0.000 0.984 252 T HN 0.469 nan 8.240 nan 0.000 0.542 253 Q N 1.460 121.208 119.800 -0.086 0.000 2.441 253 Q HA 0.527 4.867 4.340 0.000 0.000 0.234 253 Q C 0.889 176.987 176.000 0.164 0.000 1.078 253 Q CA 0.014 55.815 55.803 -0.004 0.000 0.907 253 Q CB 0.550 29.240 28.738 -0.081 0.000 1.269 253 Q HN 1.239 nan 8.270 nan 0.000 0.502 254 G N 1.372 110.275 108.800 0.172 0.000 2.829 254 G HA2 -0.247 3.713 3.960 0.000 0.000 0.628 254 G HA3 -0.247 3.713 3.960 0.000 0.000 0.628 254 G C -0.857 174.228 174.900 0.309 0.000 1.412 254 G CA -1.048 44.174 45.100 0.202 0.000 0.864 254 G HN 0.463 nan 8.290 nan 0.000 0.544 255 L N 0.690 121.977 121.223 0.107 0.000 2.343 255 L HA 0.659 4.999 4.340 0.000 0.000 0.275 255 L C 1.337 177.941 176.870 -0.444 0.000 1.056 255 L CA -0.458 54.370 54.840 -0.019 0.000 0.804 255 L CB 1.525 43.556 42.059 -0.047 0.000 1.203 255 L HN 1.173 nan 8.230 nan 0.000 0.440 256 A N 3.579 125.888 122.820 -0.852 0.000 2.498 256 A HA 0.324 4.644 4.320 0.000 0.000 0.239 256 A C -0.246 177.025 177.584 -0.521 0.000 1.068 256 A CA 0.165 51.497 52.037 -1.176 0.000 0.766 256 A CB 0.099 18.465 19.000 -1.057 0.000 1.003 256 A HN 0.743 nan 8.150 nan 0.000 0.497 257 K N 0.890 121.017 120.400 -0.455 0.000 2.385 257 K HA 0.535 4.855 4.320 0.000 0.000 0.248 257 K C -1.190 175.307 176.600 -0.173 0.000 0.955 257 K CA -0.759 55.385 56.287 -0.239 0.000 0.816 257 K CB 1.953 34.328 32.500 -0.207 0.000 1.250 257 K HN 0.875 nan 8.250 nan 0.000 0.434 258 D N -0.378 119.993 120.400 -0.048 0.000 2.846 258 D HA 0.293 4.934 4.640 0.000 0.000 0.273 258 D C 0.272 176.598 176.300 0.044 0.000 1.145 258 D CA -0.754 53.254 54.000 0.014 0.000 1.091 258 D CB 0.164 41.025 40.800 0.101 0.000 1.364 258 D HN 0.342 nan 8.370 nan 0.000 0.613 259 A N -1.155 121.688 122.820 0.039 0.000 2.209 259 A HA 0.058 4.378 4.320 0.000 0.000 0.212 259 A C 1.226 178.749 177.584 -0.101 0.000 1.158 259 A CA 0.267 52.270 52.037 -0.056 0.000 0.742 259 A CB -1.086 17.839 19.000 -0.126 0.000 0.790 259 A HN 0.557 nan 8.150 nan 0.000 0.472 260 W N 0.234 121.531 121.300 -0.005 0.000 2.800 260 W HA 0.184 4.844 4.660 0.000 0.000 0.249 260 W C 0.880 177.397 176.519 -0.003 0.000 1.294 260 W CA 0.351 57.697 57.345 0.002 0.000 1.402 260 W CB 0.075 29.525 29.460 -0.017 0.000 1.126 260 W HN 0.270 nan 8.180 nan 0.000 0.652 261 E N 1.752 122.050 120.200 0.163 0.000 2.384 261 E HA 0.200 4.550 4.350 0.000 0.000 0.266 261 E C -0.108 176.543 176.600 0.085 0.000 1.012 261 E CA 0.107 56.561 56.400 0.091 0.000 0.901 261 E CB 0.158 29.875 29.700 0.029 0.000 0.967 261 E HN 0.226 nan 8.360 nan 0.000 0.435 262 I N 0.738 121.359 120.570 0.086 0.000 2.892 262 I HA 0.651 4.821 4.170 0.000 0.000 0.306 262 I C -2.382 173.785 176.117 0.083 0.000 1.078 262 I CA -2.981 58.392 61.300 0.121 0.000 1.032 262 I CB 2.066 40.187 38.000 0.202 0.000 1.229 262 I HN 0.304 nan 8.210 nan 0.000 0.435 263 P HA 0.194 nan 4.420 nan 0.000 0.271 263 P C 0.065 177.411 177.300 0.076 0.000 1.220 263 P CA -0.258 62.878 63.100 0.059 0.000 0.768 263 P CB 0.975 32.709 31.700 0.056 0.000 0.848 264 R N 2.036 122.552 120.500 0.027 0.000 2.152 264 R HA -0.162 4.178 4.340 0.000 0.000 0.232 264 R C 1.020 177.363 176.300 0.073 0.000 1.117 264 R CA 1.385 57.504 56.100 0.033 0.000 0.981 264 R CB 0.025 30.280 30.300 -0.075 0.000 0.870 264 R HN 0.445 nan 8.270 nan 0.000 0.451 265 E N -0.263 119.970 120.200 0.054 0.000 2.338 265 E HA -0.113 4.237 4.350 0.000 0.000 0.197 265 E C 1.631 178.282 176.600 0.085 0.000 1.007 265 E CA 1.317 57.748 56.400 0.053 0.000 0.849 265 E CB 0.109 29.827 29.700 0.030 0.000 0.774 265 E HN 0.361 nan 8.360 nan 0.000 0.506 266 S N -0.329 115.454 115.700 0.137 0.000 2.607 266 S HA 0.029 4.499 4.470 0.000 0.000 0.224 266 S C 0.572 175.342 174.600 0.284 0.000 0.969 266 S CA 0.076 58.400 58.200 0.206 0.000 0.927 266 S CB -0.136 63.251 63.200 0.311 0.000 0.772 266 S HN 0.056 nan 8.310 nan 0.000 0.533 267 L N 1.343 122.692 121.223 0.211 0.000 2.329 267 L HA 0.600 4.940 4.340 0.000 0.000 0.279 267 L C 0.039 176.961 176.870 0.087 0.000 1.014 267 L CA -0.794 54.151 54.840 0.175 0.000 0.814 267 L CB 1.775 43.929 42.059 0.158 0.000 1.257 267 L HN 0.069 nan 8.230 nan 0.000 0.424 268 R N 3.348 123.882 120.500 0.056 0.000 2.439 268 R HA 0.559 4.899 4.340 0.000 0.000 0.310 268 R C -1.335 174.940 176.300 -0.041 0.000 0.955 268 R CA -0.613 55.488 56.100 0.002 0.000 0.853 268 R CB 1.090 31.402 30.300 0.019 0.000 1.171 268 R HN 0.608 nan 8.270 nan 0.000 0.449 269 L N 4.640 125.778 121.223 -0.141 0.000 2.367 269 L HA 0.215 4.555 4.340 0.000 0.000 0.275 269 L C 0.751 177.607 176.870 -0.022 0.000 1.129 269 L CA 0.159 54.865 54.840 -0.222 0.000 0.839 269 L CB 1.405 43.004 42.059 -0.766 0.000 1.133 269 L HN 0.831 nan 8.230 nan 0.000 0.453 270 E N 1.908 122.218 120.200 0.182 0.000 2.419 270 E HA 0.183 4.533 4.350 0.000 0.000 0.197 270 E C -0.658 176.132 176.600 0.316 0.000 0.920 270 E CA 0.135 56.651 56.400 0.194 0.000 1.085 270 E CB 1.016 30.766 29.700 0.084 0.000 1.084 270 E HN 0.334 nan 8.360 nan 0.000 0.490 271 V N 2.217 122.315 119.914 0.307 0.000 2.531 271 V HA 0.223 4.343 4.120 0.000 0.000 0.301 271 V C -0.604 175.409 176.094 -0.135 0.000 1.034 271 V CA -0.914 61.447 62.300 0.102 0.000 0.865 271 V CB 1.741 33.577 31.823 0.021 0.000 0.995 271 V HN 0.058 nan 8.190 nan 0.000 0.424 272 K N 3.673 123.660 120.400 -0.689 0.000 2.349 272 K HA 0.405 4.725 4.320 0.000 0.000 0.289 272 K C 0.502 176.778 176.600 -0.539 0.000 1.064 272 K CA -0.272 55.272 56.287 -1.239 0.000 0.947 272 K CB 0.707 32.301 32.500 -1.508 0.000 1.007 272 K HN 0.659 nan 8.250 nan 0.000 0.478 273 L N 2.695 123.680 121.223 -0.397 0.000 2.249 273 L HA 0.254 4.594 4.340 0.000 0.000 0.207 273 L C 1.124 177.903 176.870 -0.152 0.000 1.090 273 L CA 0.326 55.066 54.840 -0.167 0.000 0.802 273 L CB 0.220 42.253 42.059 -0.043 0.000 0.947 273 L HN 0.862 nan 8.230 nan 0.000 0.453 274 G N -0.604 108.076 108.800 -0.200 0.000 2.441 274 G HA2 0.487 4.447 3.960 0.000 0.000 0.294 274 G HA3 0.487 4.447 3.960 0.000 0.000 0.294 274 G C -2.101 172.733 174.900 -0.111 0.000 1.393 274 G CA -0.444 44.580 45.100 -0.127 0.000 0.796 274 G HN 0.024 nan 8.290 nan 0.000 0.494 275 Q N -1.062 118.705 119.800 -0.054 0.000 2.575 275 Q HA 0.762 5.102 4.340 0.000 0.000 0.290 275 Q C -0.488 175.516 176.000 0.006 0.000 0.963 275 Q CA -0.642 55.152 55.803 -0.014 0.000 0.783 275 Q CB 1.863 30.586 28.738 -0.025 0.000 1.467 275 Q HN 1.908 nan 8.270 nan 0.000 0.402 276 G N -0.606 108.209 108.800 0.025 0.000 2.634 276 G HA2 0.347 4.307 3.960 0.000 0.000 0.309 276 G HA3 0.347 4.307 3.960 0.000 0.000 0.309 276 G C -0.041 174.839 174.900 -0.033 0.000 1.299 276 G CA -0.072 45.038 45.100 0.015 0.000 0.798 276 G HN 0.715 nan 8.290 nan 0.000 0.490 277 C N -0.584 118.642 119.300 -0.123 0.000 2.419 277 C HA 0.087 4.547 4.460 0.000 0.000 0.281 277 C C 2.042 176.738 174.990 -0.490 0.000 1.336 277 C CA 0.839 59.632 59.018 -0.375 0.000 1.770 277 C CB -1.303 26.064 27.740 -0.622 0.000 1.929 277 C HN 0.434 nan 8.230 nan 0.000 0.509 278 F N 0.349 120.318 119.950 0.032 0.000 2.695 278 F HA 0.439 4.966 4.527 0.000 0.000 0.303 278 F C 1.417 177.234 175.800 0.028 0.000 1.091 278 F CA 0.756 58.778 58.000 0.037 0.000 1.300 278 F CB -0.201 38.847 39.000 0.080 0.000 1.071 278 F HN 0.352 nan 8.300 nan 0.000 0.578 279 G N -0.123 108.771 108.800 0.157 0.000 2.334 279 G HA2 0.173 4.133 3.960 0.000 0.000 0.249 279 G HA3 0.173 4.133 3.960 0.000 0.000 0.249 279 G C -1.396 173.585 174.900 0.135 0.000 1.327 279 G CA -0.966 44.211 45.100 0.127 0.000 0.979 279 G HN 0.017 nan 8.290 nan 0.000 0.471 280 E N -1.520 118.781 120.200 0.170 0.000 2.392 280 E HA 0.655 5.005 4.350 0.000 0.000 0.269 280 E C -1.330 175.374 176.600 0.173 0.000 0.924 280 E CA -0.984 55.507 56.400 0.151 0.000 0.784 280 E CB 3.025 32.871 29.700 0.243 0.000 1.292 280 E HN 0.443 nan 8.360 nan 0.000 0.447 281 V N 1.045 120.992 119.914 0.055 0.000 2.588 281 V HA 0.428 4.548 4.120 0.000 0.000 0.304 281 V C -1.366 174.705 176.094 -0.039 0.000 1.042 281 V CA -0.861 61.489 62.300 0.083 0.000 0.877 281 V CB 0.930 32.782 31.823 0.049 0.000 0.996 281 V HN 0.603 nan 8.190 nan 0.000 0.425 282 W N 3.270 124.548 121.300 -0.036 0.000 2.781 282 W HA 0.708 5.369 4.660 0.000 0.000 0.345 282 W C 0.000 176.488 176.519 -0.053 0.000 1.085 282 W CA -0.748 56.569 57.345 -0.048 0.000 1.198 282 W CB 1.816 31.220 29.460 -0.094 0.000 1.423 282 W HN 0.343 nan 8.180 nan 0.000 0.532 283 M N 2.497 122.193 119.600 0.161 0.000 2.233 283 M HA 0.669 5.149 4.480 0.000 0.000 0.355 283 M C -0.019 176.288 176.300 0.012 0.000 1.191 283 M CA 0.352 55.615 55.300 -0.062 0.000 1.101 283 M CB 0.684 33.099 32.600 -0.309 0.000 1.592 283 M HN 0.690 nan 8.290 nan 0.000 0.461 284 G N 2.496 111.263 108.800 -0.055 0.000 2.706 284 G HA2 0.601 4.561 3.960 0.000 0.000 0.307 284 G HA3 0.601 4.561 3.960 0.000 0.000 0.307 284 G C -1.753 173.156 174.900 0.015 0.000 1.307 284 G CA -0.378 44.720 45.100 -0.003 0.000 0.790 284 G HN 0.568 nan 8.290 nan 0.000 0.503 285 T N 0.048 114.640 114.554 0.064 0.000 2.861 285 T HA 0.509 4.859 4.350 0.000 0.000 0.287 285 T C -1.852 172.982 174.700 0.223 0.000 1.003 285 T CA -0.159 62.012 62.100 0.118 0.000 0.977 285 T CB 1.983 70.891 68.868 0.068 0.000 0.996 285 T HN 0.524 nan 8.240 nan 0.000 0.448 286 W N 3.598 124.915 121.300 0.030 0.000 2.587 286 W HA 0.450 5.110 4.660 0.000 0.000 0.324 286 W C -0.030 176.495 176.519 0.010 0.000 1.040 286 W CA -1.259 56.107 57.345 0.036 0.000 1.222 286 W CB 0.152 29.655 29.460 0.071 0.000 1.381 286 W HN 0.753 nan 8.180 nan 0.000 0.483 287 N N 3.528 122.160 118.700 -0.114 0.000 2.714 287 N HA -0.207 4.533 4.740 0.000 0.000 0.250 287 N C 1.053 176.477 175.510 -0.142 0.000 1.117 287 N CA 2.180 55.071 53.050 -0.265 0.000 0.719 287 N CB -1.413 36.706 38.487 -0.613 0.000 1.081 287 N HN 1.330 nan 8.380 nan 0.000 0.557 288 G N -1.880 106.894 108.800 -0.043 0.000 2.196 288 G HA2 -0.385 3.575 3.960 0.000 0.000 0.268 288 G HA3 -0.385 3.575 3.960 0.000 0.000 0.268 288 G C 0.711 175.591 174.900 -0.033 0.000 0.975 288 G CA 1.983 47.067 45.100 -0.027 0.000 0.648 288 G HN 0.755 nan 8.290 nan 0.000 0.538 289 T N -1.750 112.773 114.554 -0.051 0.000 3.010 289 T HA 0.343 4.693 4.350 0.000 0.000 0.253 289 T C 0.691 175.386 174.700 -0.009 0.000 0.939 289 T CA 1.638 63.710 62.100 -0.047 0.000 0.910 289 T CB 0.549 69.360 68.868 -0.096 0.000 1.226 289 T HN 0.345 nan 8.240 nan 0.000 0.508 290 T N 2.626 117.195 114.554 0.025 0.000 2.770 290 T HA 0.503 4.853 4.350 0.000 0.000 0.283 290 T C -0.424 174.397 174.700 0.201 0.000 0.988 290 T CA -0.533 61.636 62.100 0.114 0.000 0.957 290 T CB 1.807 70.752 68.868 0.129 0.000 0.930 290 T HN 0.210 nan 8.240 nan 0.000 0.443 291 R N 2.758 123.362 120.500 0.174 0.000 2.442 291 R HA 0.459 4.800 4.340 0.000 0.000 0.291 291 R C -0.280 176.163 176.300 0.239 0.000 1.069 291 R CA -0.187 55.995 56.100 0.137 0.000 1.022 291 R CB 0.114 30.469 30.300 0.091 0.000 0.976 291 R HN 0.565 nan 8.270 nan 0.000 0.443 292 V N 0.411 120.414 119.914 0.149 0.000 3.159 292 V HA 0.864 4.984 4.120 0.000 0.000 0.308 292 V C -0.929 175.214 176.094 0.083 0.000 1.190 292 V CA -1.097 61.313 62.300 0.184 0.000 1.037 292 V CB 1.848 33.795 31.823 0.208 0.000 1.060 292 V HN 0.869 nan 8.190 nan 0.000 0.437 293 A N 2.638 125.527 122.820 0.115 0.000 2.305 293 A HA 0.918 5.238 4.320 0.000 0.000 0.322 293 A C -0.571 177.025 177.584 0.020 0.000 1.187 293 A CA -0.664 51.444 52.037 0.118 0.000 0.825 293 A CB 0.583 19.685 19.000 0.169 0.000 1.164 293 A HN 0.944 nan 8.150 nan 0.000 0.498 294 I N 2.161 122.744 120.570 0.022 0.000 2.411 294 I HA 0.291 4.461 4.170 0.000 0.000 0.284 294 I C 0.018 176.136 176.117 0.002 0.000 1.012 294 I CA -0.310 60.940 61.300 -0.082 0.000 1.119 294 I CB 1.712 39.546 38.000 -0.276 0.000 1.261 294 I HN 0.667 nan 8.210 nan 0.000 0.448 295 K N 5.376 125.804 120.400 0.047 0.000 2.211 295 K HA 0.503 4.823 4.320 0.000 0.000 0.275 295 K C -0.264 176.515 176.600 0.298 0.000 1.024 295 K CA -0.299 56.094 56.287 0.176 0.000 0.887 295 K CB 1.129 33.726 32.500 0.162 0.000 1.084 295 K HN 0.692 nan 8.250 nan 0.000 0.463 296 T N 1.773 116.496 114.554 0.282 0.000 2.856 296 T HA 0.406 4.756 4.350 0.000 0.000 0.283 296 T C -0.706 174.014 174.700 0.033 0.000 1.008 296 T CA -1.059 61.183 62.100 0.236 0.000 0.997 296 T CB 1.239 70.241 68.868 0.223 0.000 0.992 296 T HN 0.408 nan 8.240 nan 0.000 0.454 297 L N 2.223 123.244 121.223 -0.337 0.000 2.275 297 L HA 0.540 4.880 4.340 0.000 0.000 0.288 297 L C 0.223 176.971 176.870 -0.204 0.000 1.046 297 L CA -0.551 53.935 54.840 -0.591 0.000 0.805 297 L CB 0.977 42.286 42.059 -1.250 0.000 1.193 297 L HN 0.844 nan 8.230 nan 0.000 0.426 298 K N 6.935 127.288 120.400 -0.078 0.000 2.349 298 K HA 0.330 4.650 4.320 0.000 0.000 0.288 298 K C -2.284 174.290 176.600 -0.043 0.000 1.058 298 K CA -1.537 54.732 56.287 -0.029 0.000 0.953 298 K CB 0.599 33.097 32.500 -0.003 0.000 0.997 298 K HN 0.439 nan 8.250 nan 0.000 0.477 299 P HA -0.012 nan 4.420 nan 0.000 0.268 299 P C 0.279 177.570 177.300 -0.016 0.000 1.208 299 P CA 0.591 63.669 63.100 -0.036 0.000 0.777 299 P CB 0.602 32.282 31.700 -0.033 0.000 0.875 300 G N 0.265 109.063 108.800 -0.004 0.000 2.162 300 G HA2 -0.267 3.693 3.960 0.000 0.000 0.260 300 G HA3 -0.267 3.693 3.960 0.000 0.000 0.260 300 G C 0.650 175.561 174.900 0.019 0.000 0.976 300 G CA 0.864 45.966 45.100 0.005 0.000 0.655 300 G HN 0.764 nan 8.290 nan 0.000 0.533 301 T N -1.965 112.617 114.554 0.046 0.000 2.507 301 T HA 0.654 5.004 4.350 0.000 0.000 0.180 301 T C 1.588 176.399 174.700 0.185 0.000 0.681 301 T CA 0.590 62.759 62.100 0.114 0.000 1.959 301 T CB -0.064 68.874 68.868 0.116 0.000 2.896 301 T HN 1.098 nan 8.240 nan 0.000 0.391 302 M N 2.149 121.916 119.600 0.278 0.000 2.202 302 M HA 0.523 5.003 4.480 0.000 0.000 0.316 302 M C 0.260 176.618 176.300 0.096 0.000 1.138 302 M CA -0.909 54.491 55.300 0.167 0.000 1.151 302 M CB 0.471 33.132 32.600 0.102 0.000 1.422 302 M HN 0.609 nan 8.290 nan 0.000 0.471 303 S N 0.397 116.141 115.700 0.074 0.000 2.572 303 S HA 0.224 4.694 4.470 0.000 0.000 0.279 303 S C -2.085 172.562 174.600 0.078 0.000 1.341 303 S CA -0.970 57.266 58.200 0.060 0.000 1.043 303 S CB 0.223 63.453 63.200 0.051 0.000 0.887 303 S HN 0.620 nan 8.310 nan 0.000 0.516 304 P HA -0.134 nan 4.420 nan 0.000 0.216 304 P C 1.092 178.466 177.300 0.124 0.000 1.150 304 P CA 1.410 64.562 63.100 0.087 0.000 0.843 304 P CB 0.017 31.745 31.700 0.046 0.000 0.787 305 E N -0.519 119.728 120.200 0.078 0.000 2.051 305 E HA -0.134 4.216 4.350 0.000 0.000 0.192 305 E C 2.166 178.786 176.600 0.033 0.000 0.991 305 E CA 1.557 57.986 56.400 0.049 0.000 0.799 305 E CB -1.075 28.647 29.700 0.038 0.000 0.748 305 E HN 0.140 nan 8.360 nan 0.000 0.449 306 A N 0.308 123.153 122.820 0.042 0.000 1.902 306 A HA -0.170 4.150 4.320 0.000 0.000 0.217 306 A C 2.079 179.680 177.584 0.028 0.000 1.181 306 A CA 1.206 53.250 52.037 0.011 0.000 0.623 306 A CB -0.787 18.216 19.000 0.005 0.000 0.818 306 A HN 0.338 nan 8.150 nan 0.000 0.443 307 F N 0.515 120.429 119.950 -0.061 0.000 2.134 307 F HA -0.100 4.428 4.527 0.000 0.000 0.299 307 F C 1.723 177.486 175.800 -0.062 0.000 1.097 307 F CA 1.669 59.633 58.000 -0.060 0.000 1.264 307 F CB -0.182 38.806 39.000 -0.019 0.000 1.001 307 F HN 0.119 nan 8.300 nan 0.000 0.479 308 L N -0.095 121.138 121.223 0.015 0.000 2.552 308 L HA -0.096 4.244 4.340 0.000 0.000 0.227 308 L C 2.190 178.964 176.870 -0.160 0.000 1.146 308 L CA 0.396 55.173 54.840 -0.105 0.000 0.858 308 L CB -0.669 41.390 42.059 -0.001 0.000 0.969 308 L HN 0.246 nan 8.230 nan 0.000 0.451 309 Q N 0.196 119.913 119.800 -0.139 0.000 2.152 309 Q HA -0.298 4.043 4.340 0.000 0.000 0.206 309 Q C 2.039 177.935 176.000 -0.173 0.000 0.985 309 Q CA 1.929 57.648 55.803 -0.141 0.000 0.863 309 Q CB -0.071 28.593 28.738 -0.123 0.000 0.904 309 Q HN 0.522 nan 8.270 nan 0.000 0.422 310 E N 0.159 120.225 120.200 -0.223 0.000 2.085 310 E HA -0.235 4.115 4.350 0.000 0.000 0.194 310 E C 1.844 178.292 176.600 -0.253 0.000 0.994 310 E CA 1.121 57.388 56.400 -0.222 0.000 0.801 310 E CB -0.073 29.449 29.700 -0.296 0.000 0.743 310 E HN 0.368 nan 8.360 nan 0.000 0.453 311 A N 0.854 123.498 122.820 -0.294 0.000 1.930 311 A HA -0.232 4.088 4.320 0.000 0.000 0.217 311 A C 2.137 179.499 177.584 -0.370 0.000 1.175 311 A CA 1.578 53.411 52.037 -0.340 0.000 0.627 311 A CB -0.629 18.187 19.000 -0.308 0.000 0.815 311 A HN 0.444 nan 8.150 nan 0.000 0.443 312 Q N -0.104 119.531 119.800 -0.276 0.000 2.096 312 Q HA -0.165 4.175 4.340 0.000 0.000 0.204 312 Q C 1.896 177.759 176.000 -0.227 0.000 0.982 312 Q CA 2.263 57.926 55.803 -0.233 0.000 0.850 312 Q CB -0.276 28.372 28.738 -0.149 0.000 0.901 312 Q HN 0.393 nan 8.270 nan 0.000 0.422 313 V N 0.721 120.507 119.914 -0.214 0.000 2.295 313 V HA -0.292 3.828 4.120 0.000 0.000 0.246 313 V C 2.297 178.124 176.094 -0.445 0.000 1.049 313 V CA 2.088 64.239 62.300 -0.248 0.000 1.024 313 V CB -0.479 31.233 31.823 -0.184 0.000 0.648 313 V HN 0.476 nan 8.190 nan 0.000 0.447 314 M N -0.777 118.526 119.600 -0.494 0.000 2.374 314 M HA -0.142 4.338 4.480 0.000 0.000 0.264 314 M C 2.088 178.104 176.300 -0.475 0.000 1.067 314 M CA 1.492 56.459 55.300 -0.556 0.000 1.103 314 M CB -0.449 31.846 32.600 -0.507 0.000 1.402 314 M HN 0.227 nan 8.290 nan 0.000 0.444 315 K N 0.231 120.321 120.400 -0.517 0.000 2.148 315 K HA -0.155 4.165 4.320 0.000 0.000 0.204 315 K C 2.015 178.515 176.600 -0.167 0.000 1.050 315 K CA 0.997 56.994 56.287 -0.483 0.000 0.942 315 K CB -0.025 32.150 32.500 -0.541 0.000 0.724 315 K HN 0.034 nan 8.250 nan 0.000 0.446 316 K N 0.666 120.951 120.400 -0.192 0.000 2.242 316 K HA 0.113 4.433 4.320 0.000 0.000 0.200 316 K C 0.062 176.586 176.600 -0.126 0.000 1.050 316 K CA 0.426 56.646 56.287 -0.112 0.000 0.981 316 K CB 0.467 32.908 32.500 -0.097 0.000 0.795 316 K HN -0.061 nan 8.250 nan 0.000 0.477 317 L N 2.538 123.613 121.223 -0.248 0.000 2.264 317 L HA 0.417 4.757 4.340 0.000 0.000 0.287 317 L C -0.401 176.440 176.870 -0.049 0.000 1.039 317 L CA -0.551 54.231 54.840 -0.097 0.000 0.829 317 L CB 1.273 43.126 42.059 -0.343 0.000 1.211 317 L HN 0.038 nan 8.230 nan 0.000 0.427 318 R N 3.083 123.606 120.500 0.038 0.000 2.451 318 R HA 0.544 4.884 4.340 0.000 0.000 0.307 318 R C -1.566 174.539 176.300 -0.326 0.000 0.965 318 R CA -0.704 55.338 56.100 -0.098 0.000 0.865 318 R CB 1.456 31.753 30.300 -0.004 0.000 1.174 318 R HN 0.696 nan 8.270 nan 0.000 0.455 319 H N 1.035 119.845 119.070 -0.434 0.000 3.068 319 H HA 0.047 4.603 4.556 0.000 0.000 0.342 319 H C 0.218 175.398 175.328 -0.246 0.000 1.284 319 H CA -0.337 55.400 56.048 -0.519 0.000 1.181 319 H CB 1.531 30.706 29.762 -0.979 0.000 1.898 319 H HN 0.698 nan 8.280 nan 0.000 0.540 320 E N 1.743 121.569 120.200 -0.622 0.000 2.265 320 E HA -0.115 4.235 4.350 0.000 0.000 0.196 320 E C 0.380 176.920 176.600 -0.099 0.000 0.996 320 E CA 0.876 57.092 56.400 -0.306 0.000 0.832 320 E CB 0.173 29.678 29.700 -0.326 0.000 0.756 320 E HN 0.203 nan 8.360 nan 0.000 0.491 321 K N 0.717 121.179 120.400 0.104 0.000 2.440 321 K HA 0.323 4.643 4.320 0.000 0.000 0.206 321 K C -0.260 176.430 176.600 0.151 0.000 1.025 321 K CA 0.007 56.389 56.287 0.158 0.000 1.135 321 K CB 0.704 33.327 32.500 0.205 0.000 0.856 321 K HN 0.200 nan 8.250 nan 0.000 0.502 322 L N 0.950 122.254 121.223 0.135 0.000 2.365 322 L HA 0.398 4.739 4.340 0.000 0.000 0.273 322 L C 0.111 177.026 176.870 0.075 0.000 1.000 322 L CA -1.295 53.634 54.840 0.148 0.000 0.819 322 L CB 2.180 44.315 42.059 0.126 0.000 1.284 322 L HN -0.314 nan 8.230 nan 0.000 0.418 323 V N 2.391 122.372 119.914 0.111 0.000 2.617 323 V HA -0.079 4.041 4.120 0.000 0.000 0.304 323 V C 0.461 176.527 176.094 -0.048 0.000 1.040 323 V CA 0.237 62.551 62.300 0.023 0.000 1.149 323 V CB 0.854 32.701 31.823 0.039 0.000 0.914 323 V HN 0.797 nan 8.190 nan 0.000 0.487 324 Q N 3.575 123.317 119.800 -0.097 0.000 2.256 324 Q HA 0.423 4.763 4.340 0.000 0.000 0.254 324 Q C -0.641 175.250 176.000 -0.183 0.000 0.916 324 Q CA -0.908 54.844 55.803 -0.086 0.000 0.932 324 Q CB 1.470 30.234 28.738 0.043 0.000 1.207 324 Q HN 0.686 nan 8.270 nan 0.000 0.426 325 L N 4.569 125.719 121.223 -0.121 0.000 2.416 325 L HA 0.038 4.378 4.340 0.000 0.000 0.272 325 L C -0.602 176.432 176.870 0.274 0.000 1.161 325 L CA 0.548 55.320 54.840 -0.113 0.000 0.845 325 L CB 0.408 42.267 42.059 -0.333 0.000 1.119 325 L HN 0.752 nan 8.230 nan 0.000 0.464 326 Y N 3.840 124.187 120.300 0.079 0.000 2.559 326 Y HA 0.668 5.218 4.550 0.000 0.000 0.279 326 Y C 0.786 176.751 175.900 0.107 0.000 1.117 326 Y CA -0.083 58.074 58.100 0.094 0.000 1.263 326 Y CB -0.169 38.165 38.460 -0.210 0.000 1.230 326 Y HN 0.685 nan 8.280 nan 0.000 0.528 327 A N -0.462 122.456 122.820 0.162 0.000 2.567 327 A HA 0.626 4.946 4.320 0.000 0.000 0.291 327 A C -1.625 175.989 177.584 0.051 0.000 1.048 327 A CA -0.147 51.959 52.037 0.115 0.000 0.661 327 A CB 0.565 19.431 19.000 -0.224 0.000 1.288 327 A HN 0.158 nan 8.150 nan 0.000 0.424 328 V N -1.884 118.086 119.914 0.094 0.000 3.040 328 V HA 0.937 5.058 4.120 0.000 0.000 0.312 328 V C -0.902 175.234 176.094 0.070 0.000 1.115 328 V CA -0.861 61.481 62.300 0.071 0.000 0.998 328 V CB 1.665 33.516 31.823 0.046 0.000 1.042 328 V HN 1.165 nan 8.190 nan 0.000 0.433 329 V N 2.471 122.430 119.914 0.076 0.000 2.407 329 V HA 0.427 4.547 4.120 0.000 0.000 0.291 329 V C 0.615 176.695 176.094 -0.023 0.000 1.018 329 V CA 0.097 62.393 62.300 -0.006 0.000 0.842 329 V CB 1.365 33.120 31.823 -0.113 0.000 0.996 329 V HN 1.019 nan 8.190 nan 0.000 0.426 330 S N 3.437 119.117 115.700 -0.033 0.000 2.582 330 S HA 0.268 4.738 4.470 0.000 0.000 0.234 330 S C 0.323 174.893 174.600 -0.051 0.000 0.961 330 S CA -0.262 57.922 58.200 -0.027 0.000 0.953 330 S CB -0.116 63.061 63.200 -0.039 0.000 0.800 330 S HN 0.802 nan 8.310 nan 0.000 0.471 331 E N 1.386 121.536 120.200 -0.084 0.000 2.244 331 E HA 0.275 4.625 4.350 0.000 0.000 0.266 331 E C -0.757 175.766 176.600 -0.128 0.000 0.914 331 E CA -0.697 55.650 56.400 -0.089 0.000 0.794 331 E CB 1.372 31.021 29.700 -0.086 0.000 1.210 331 E HN 0.296 nan 8.360 nan 0.000 0.414 332 E N 2.925 123.062 120.200 -0.104 0.000 2.384 332 E HA 0.103 4.453 4.350 0.000 0.000 0.266 332 E C -1.960 174.549 176.600 -0.152 0.000 1.012 332 E CA -1.347 54.983 56.400 -0.117 0.000 0.901 332 E CB 0.107 29.761 29.700 -0.078 0.000 0.967 332 E HN 0.208 nan 8.360 nan 0.000 0.435 333 P HA 0.165 nan 4.420 nan 0.000 0.280 333 P C -0.365 176.811 177.300 -0.206 0.000 1.244 333 P CA -0.411 62.601 63.100 -0.146 0.000 0.784 333 P CB 0.645 32.316 31.700 -0.049 0.000 0.913 334 I N 3.484 123.962 120.570 -0.153 0.000 2.710 334 I HA 0.010 4.180 4.170 0.000 0.000 0.286 334 I C 0.469 176.699 176.117 0.188 0.000 1.181 334 I CA 0.149 61.414 61.300 -0.059 0.000 1.430 334 I CB -1.064 36.904 38.000 -0.053 0.000 1.367 334 I HN 0.314 nan 8.210 nan 0.000 0.577 335 Y N 5.722 126.081 120.300 0.099 0.000 2.429 335 Y HA 0.543 5.094 4.550 0.000 0.000 0.342 335 Y C 0.318 176.320 175.900 0.170 0.000 1.004 335 Y CA -1.596 56.587 58.100 0.138 0.000 1.075 335 Y CB 1.627 40.108 38.460 0.035 0.000 1.214 335 Y HN 0.315 nan 8.280 nan 0.000 0.455 336 I N 3.408 124.160 120.570 0.304 0.000 2.362 336 I HA 0.410 4.581 4.170 0.000 0.000 0.289 336 I C -0.882 175.232 176.117 -0.005 0.000 0.994 336 I CA -0.911 60.432 61.300 0.072 0.000 1.158 336 I CB 1.577 39.530 38.000 -0.078 0.000 1.315 336 I HN 0.147 nan 8.210 nan 0.000 0.451 337 V N 5.298 125.175 119.914 -0.062 0.000 2.370 337 V HA 0.531 4.651 4.120 0.000 0.000 0.283 337 V C 0.301 176.291 176.094 -0.173 0.000 1.023 337 V CA -0.339 61.885 62.300 -0.127 0.000 0.857 337 V CB 1.494 33.179 31.823 -0.230 0.000 0.985 337 V HN 0.896 nan 8.190 nan 0.000 0.443 338 T N 0.720 115.137 114.554 -0.230 0.000 2.888 338 T HA 0.614 4.964 4.350 0.000 0.000 0.288 338 T C -0.237 174.056 174.700 -0.678 0.000 1.063 338 T CA -0.842 60.985 62.100 -0.455 0.000 1.010 338 T CB 1.813 70.522 68.868 -0.266 0.000 1.214 338 T HN 0.819 nan 8.240 nan 0.000 0.533 339 E N 0.254 119.870 120.200 -0.973 0.000 2.436 339 E HA 0.073 4.423 4.350 0.000 0.000 0.262 339 E C -1.293 175.259 176.600 -0.080 0.000 1.063 339 E CA -0.680 55.422 56.400 -0.496 0.000 0.944 339 E CB 0.234 29.779 29.700 -0.258 0.000 0.950 339 E HN 0.638 nan 8.360 nan 0.000 0.444 340 Y N 3.234 123.506 120.300 -0.048 0.000 2.330 340 Y HA 0.288 4.838 4.550 0.001 0.000 0.336 340 Y C -0.777 175.118 175.900 -0.007 0.000 1.036 340 Y CA -1.275 56.818 58.100 -0.012 0.000 1.125 340 Y CB 1.210 39.694 38.460 0.040 0.000 1.194 340 Y HN 0.469 nan 8.280 nan 0.000 0.469 341 M N 5.748 125.011 119.600 -0.561 0.000 2.101 341 M HA 0.171 4.651 4.480 0.000 0.000 0.340 341 M C 1.048 176.869 176.300 -0.799 0.000 1.057 341 M CA -0.254 54.751 55.300 -0.492 0.000 0.984 341 M CB 1.195 33.619 32.600 -0.292 0.000 1.560 341 M HN 0.850 nan 8.290 nan 0.000 0.435 342 S N 2.207 117.571 115.700 -0.559 0.000 2.453 342 S HA -0.022 4.448 4.470 0.000 0.000 0.231 342 S C 1.093 175.565 174.600 -0.213 0.000 1.005 342 S CA 0.710 58.656 58.200 -0.423 0.000 0.949 342 S CB 0.098 63.260 63.200 -0.063 0.000 0.774 342 S HN 0.570 nan 8.310 nan 0.000 0.510 343 K N 1.367 121.652 120.400 -0.191 0.000 2.358 343 K HA 0.380 4.700 4.320 0.000 0.000 0.197 343 K C 1.354 177.927 176.600 -0.045 0.000 1.025 343 K CA 0.555 56.802 56.287 -0.067 0.000 1.104 343 K CB -0.113 32.334 32.500 -0.088 0.000 0.855 343 K HN 0.526 nan 8.250 nan 0.000 0.531 344 G N 1.589 110.315 108.800 -0.124 0.000 2.584 344 G HA2 -0.289 3.671 3.960 0.000 0.000 0.229 344 G HA3 -0.289 3.671 3.960 0.000 0.000 0.229 344 G C -0.258 174.606 174.900 -0.060 0.000 1.320 344 G CA -0.156 44.902 45.100 -0.070 0.000 0.891 344 G HN 0.326 nan 8.290 nan 0.000 0.573 345 S N -0.451 115.239 115.700 -0.016 0.000 2.576 345 S HA 0.435 4.905 4.470 0.000 0.000 0.276 345 S C 1.548 176.166 174.600 0.031 0.000 1.339 345 S CA 0.413 58.605 58.200 -0.013 0.000 1.039 345 S CB 1.578 64.774 63.200 -0.006 0.000 0.902 345 S HN 1.980 nan 8.310 nan 0.000 0.516 346 L N 2.867 124.094 121.223 0.008 0.000 2.042 346 L HA -0.002 4.338 4.340 0.000 0.000 0.210 346 L C 2.107 179.055 176.870 0.131 0.000 1.076 346 L CA 1.741 56.616 54.840 0.058 0.000 0.749 346 L CB -1.168 40.902 42.059 0.019 0.000 0.893 346 L HN 0.857 nan 8.230 nan 0.000 0.432 347 L N -0.266 121.006 121.223 0.082 0.000 1.989 347 L HA -0.244 4.097 4.340 0.000 0.000 0.211 347 L C 2.079 179.008 176.870 0.099 0.000 1.071 347 L CA 2.136 57.029 54.840 0.089 0.000 0.749 347 L CB -1.085 41.011 42.059 0.061 0.000 0.890 347 L HN 0.332 nan 8.230 nan 0.000 0.431 348 D N -1.194 119.263 120.400 0.094 0.000 2.144 348 D HA -0.216 4.424 4.640 0.000 0.000 0.199 348 D C 2.025 178.396 176.300 0.120 0.000 0.984 348 D CA 1.307 55.360 54.000 0.088 0.000 0.834 348 D CB -0.275 40.569 40.800 0.073 0.000 0.955 348 D HN 0.408 nan 8.370 nan 0.000 0.465 349 F N 1.187 121.141 119.950 0.008 0.000 2.134 349 F HA -0.100 4.427 4.527 -0.000 0.000 0.299 349 F C 2.116 177.931 175.800 0.024 0.000 1.097 349 F CA 1.047 59.055 58.000 0.012 0.000 1.264 349 F CB -0.214 38.788 39.000 0.004 0.000 1.001 349 F HN -0.121 nan 8.300 nan 0.000 0.479 350 L N -0.034 121.273 121.223 0.141 0.000 2.093 350 L HA -0.212 4.128 4.340 0.000 0.000 0.208 350 L C 2.243 179.103 176.870 -0.017 0.000 1.085 350 L CA 1.500 56.369 54.840 0.049 0.000 0.755 350 L CB -0.594 41.527 42.059 0.103 0.000 0.904 350 L HN 0.040 nan 8.230 nan 0.000 0.435 351 K N -0.118 120.285 120.400 0.005 0.000 2.366 351 K HA 0.038 4.358 4.320 0.000 0.000 0.198 351 K C 1.190 177.772 176.600 -0.030 0.000 1.044 351 K CA 0.389 56.674 56.287 -0.002 0.000 0.973 351 K CB -0.044 32.470 32.500 0.023 0.000 0.767 351 K HN 0.322 nan 8.250 nan 0.000 0.475 352 G N 0.510 109.270 108.800 -0.067 0.000 2.510 352 G HA2 -0.039 3.921 3.960 0.000 0.000 0.280 352 G HA3 -0.039 3.921 3.960 0.000 0.000 0.280 352 G C 0.413 175.252 174.900 -0.101 0.000 1.386 352 G CA -0.280 44.772 45.100 -0.079 0.000 1.047 352 G HN 0.001 nan 8.290 nan 0.000 0.527 353 E N -1.008 119.149 120.200 -0.072 0.000 2.110 353 E HA -0.100 4.250 4.350 0.000 0.000 0.193 353 E C 2.550 179.167 176.600 0.028 0.000 0.988 353 E CA 1.932 58.332 56.400 -0.001 0.000 0.804 353 E CB -0.435 29.285 29.700 0.033 0.000 0.745 353 E HN 0.389 nan 8.360 nan 0.000 0.458 354 T N -0.642 113.821 114.554 -0.151 0.000 2.833 354 T HA -0.101 4.249 4.350 0.000 0.000 0.269 354 T C 1.732 176.360 174.700 -0.119 0.000 1.054 354 T CA 1.099 63.090 62.100 -0.182 0.000 1.135 354 T CB -0.695 67.824 68.868 -0.581 0.000 0.869 354 T HN 0.419 nan 8.240 nan 0.000 0.466 355 G N 1.962 110.640 108.800 -0.203 0.000 2.469 355 G HA2 -0.272 3.688 3.960 0.000 0.000 0.220 355 G HA3 -0.272 3.688 3.960 0.000 0.000 0.220 355 G C 1.551 176.422 174.900 -0.048 0.000 1.136 355 G CA 0.791 45.832 45.100 -0.099 0.000 0.759 355 G HN 0.457 nan 8.290 nan 0.000 0.562 356 K N -0.781 119.576 120.400 -0.071 0.000 2.209 356 K HA -0.067 4.253 4.320 0.000 0.000 0.204 356 K C 1.851 178.280 176.600 -0.285 0.000 1.048 356 K CA 1.028 57.196 56.287 -0.198 0.000 0.940 356 K CB -0.170 32.141 32.500 -0.316 0.000 0.729 356 K HN 0.515 nan 8.250 nan 0.000 0.451 357 Y N 0.526 120.801 120.300 -0.041 0.000 2.462 357 Y HA 0.156 4.706 4.550 0.000 0.000 0.261 357 Y C 0.673 176.571 175.900 -0.004 0.000 1.146 357 Y CA -0.243 57.844 58.100 -0.022 0.000 1.283 357 Y CB 0.265 38.709 38.460 -0.028 0.000 1.090 357 Y HN -0.135 nan 8.280 nan 0.000 0.526 358 L N 1.079 122.366 121.223 0.107 0.000 2.375 358 L HA 0.408 4.748 4.340 0.000 0.000 0.271 358 L C 0.237 177.151 176.870 0.073 0.000 1.107 358 L CA -0.625 54.271 54.840 0.093 0.000 0.806 358 L CB 0.754 42.867 42.059 0.090 0.000 1.146 358 L HN -0.013 nan 8.230 nan 0.000 0.447 359 R N 0.815 121.364 120.500 0.083 0.000 3.018 359 R HA 0.323 4.663 4.340 0.000 0.000 0.243 359 R C 0.616 176.972 176.300 0.093 0.000 1.315 359 R CA -0.977 55.185 56.100 0.104 0.000 1.039 359 R CB 0.416 30.799 30.300 0.137 0.000 1.315 359 R HN 0.385 nan 8.270 nan 0.000 0.492 360 L N 2.293 123.591 121.223 0.125 0.000 2.042 360 L HA -0.081 4.259 4.340 0.000 0.000 0.210 360 L C -0.987 175.916 176.870 0.056 0.000 1.076 360 L CA 2.123 57.008 54.840 0.075 0.000 0.749 360 L CB -1.106 40.993 42.059 0.067 0.000 0.893 360 L HN 0.466 nan 8.230 nan 0.000 0.432 361 P HA -0.174 nan 4.420 nan 0.000 0.216 361 P C 1.348 178.630 177.300 -0.030 0.000 1.150 361 P CA 1.296 64.221 63.100 -0.291 0.000 0.837 361 P CB 0.040 31.408 31.700 -0.553 0.000 0.786 362 Q N -0.881 118.919 119.800 -0.001 0.000 2.123 362 Q HA -0.033 4.307 4.340 0.000 0.000 0.199 362 Q C 2.166 178.207 176.000 0.068 0.000 0.966 362 Q CA 1.196 57.026 55.803 0.044 0.000 0.845 362 Q CB -1.066 27.713 28.738 0.068 0.000 0.907 362 Q HN 0.242 nan 8.270 nan 0.000 0.439 363 L N -0.844 120.420 121.223 0.068 0.000 2.109 363 L HA -0.107 4.234 4.340 0.000 0.000 0.207 363 L C 2.084 178.979 176.870 0.042 0.000 1.086 363 L CA 0.538 55.414 54.840 0.060 0.000 0.760 363 L CB -0.382 41.706 42.059 0.049 0.000 0.910 363 L HN 0.075 nan 8.230 nan 0.000 0.437 364 V N 0.086 120.031 119.914 0.052 0.000 2.427 364 V HA -0.312 3.808 4.120 0.000 0.000 0.248 364 V C 2.132 178.271 176.094 0.075 0.000 1.051 364 V CA 2.152 64.468 62.300 0.027 0.000 1.048 364 V CB -0.416 31.423 31.823 0.027 0.000 0.666 364 V HN 0.496 nan 8.190 nan 0.000 0.456 365 D N -0.546 119.913 120.400 0.099 0.000 2.117 365 D HA -0.200 4.440 4.640 0.000 0.000 0.197 365 D C 2.212 178.554 176.300 0.069 0.000 0.987 365 D CA 1.520 55.571 54.000 0.084 0.000 0.829 365 D CB -0.094 40.746 40.800 0.067 0.000 0.961 365 D HN 0.338 nan 8.370 nan 0.000 0.460 366 M N 0.002 119.639 119.600 0.062 0.000 2.117 366 M HA -0.108 4.372 4.480 0.000 0.000 0.262 366 M C 2.371 178.719 176.300 0.080 0.000 1.065 366 M CA 1.401 56.733 55.300 0.053 0.000 1.114 366 M CB -0.247 32.380 32.600 0.046 0.000 1.361 366 M HN 0.140 nan 8.290 nan 0.000 0.408 367 A N 0.467 123.339 122.820 0.087 0.000 1.908 367 A HA -0.114 4.206 4.320 0.000 0.000 0.218 367 A C 2.344 180.083 177.584 0.257 0.000 1.181 367 A CA 2.031 54.164 52.037 0.159 0.000 0.627 367 A CB -0.926 18.129 19.000 0.091 0.000 0.818 367 A HN 0.519 nan 8.150 nan 0.000 0.445 368 A N -0.856 122.061 122.820 0.162 0.000 1.930 368 A HA -0.186 4.134 4.320 0.000 0.000 0.217 368 A C 2.114 179.764 177.584 0.110 0.000 1.175 368 A CA 1.594 53.711 52.037 0.134 0.000 0.627 368 A CB -0.495 18.561 19.000 0.094 0.000 0.815 368 A HN 0.675 nan 8.150 nan 0.000 0.443 369 Q N -0.560 119.298 119.800 0.097 0.000 2.079 369 Q HA -0.075 4.265 4.340 0.000 0.000 0.200 369 Q C 2.011 178.059 176.000 0.080 0.000 0.974 369 Q CA 1.477 57.326 55.803 0.077 0.000 0.840 369 Q CB -0.304 28.465 28.738 0.051 0.000 0.898 369 Q HN 0.738 nan 8.270 nan 0.000 0.430 370 I N 0.743 121.380 120.570 0.112 0.000 2.226 370 I HA -0.268 3.902 4.170 0.000 0.000 0.245 370 I C 2.413 178.553 176.117 0.039 0.000 1.100 370 I CA 1.002 62.372 61.300 0.116 0.000 1.374 370 I CB -0.378 37.767 38.000 0.242 0.000 1.057 370 I HN 0.148 nan 8.210 nan 0.000 0.413 371 A N -0.308 122.552 122.820 0.067 0.000 1.972 371 A HA -0.230 4.090 4.320 0.000 0.000 0.219 371 A C 2.482 180.003 177.584 -0.105 0.000 1.169 371 A CA 2.121 54.071 52.037 -0.144 0.000 0.635 371 A CB -0.713 18.232 19.000 -0.091 0.000 0.810 371 A HN 0.418 nan 8.150 nan 0.000 0.446 372 S N -0.509 115.183 115.700 -0.014 0.000 2.368 372 S HA -0.005 4.465 4.470 0.000 0.000 0.224 372 S C 2.068 176.607 174.600 -0.101 0.000 1.029 372 S CA 1.695 59.903 58.200 0.013 0.000 0.988 372 S CB -0.691 62.578 63.200 0.115 0.000 0.838 372 S HN 0.656 nan 8.310 nan 0.000 0.462 373 G N 1.560 110.302 108.800 -0.098 0.000 2.418 373 G HA2 -0.157 3.803 3.960 0.000 0.000 0.217 373 G HA3 -0.157 3.803 3.960 0.000 0.000 0.217 373 G C 1.462 176.220 174.900 -0.237 0.000 1.158 373 G CA 1.033 46.020 45.100 -0.189 0.000 0.771 373 G HN 0.447 nan 8.290 nan 0.000 0.545 374 M N 1.042 120.416 119.600 -0.376 0.000 2.319 374 M HA 0.171 4.651 4.480 0.000 0.000 0.265 374 M C 2.899 178.869 176.300 -0.549 0.000 1.068 374 M CA 0.855 55.732 55.300 -0.705 0.000 1.118 374 M CB -0.956 30.678 32.600 -1.610 0.000 1.395 374 M HN 0.320 nan 8.290 nan 0.000 0.435 375 A N -0.912 121.741 122.820 -0.279 0.000 1.969 375 A HA -0.195 4.125 4.320 0.000 0.000 0.218 375 A C 2.107 179.665 177.584 -0.044 0.000 1.169 375 A CA 1.088 53.099 52.037 -0.043 0.000 0.635 375 A CB -0.930 18.089 19.000 0.032 0.000 0.810 375 A HN 0.494 nan 8.150 nan 0.000 0.445 376 Y N 0.611 120.757 120.300 -0.256 0.000 2.163 376 Y HA -0.160 4.390 4.550 -0.000 0.000 0.288 376 Y C 2.268 178.087 175.900 -0.136 0.000 1.136 376 Y CA 1.918 59.870 58.100 -0.247 0.000 1.147 376 Y CB -0.417 37.700 38.460 -0.572 0.000 0.987 376 Y HN 0.047 nan 8.280 nan 0.000 0.509 377 V N 1.077 120.876 119.914 -0.193 0.000 2.324 377 V HA -0.358 3.762 4.120 0.000 0.000 0.250 377 V C 2.396 178.442 176.094 -0.080 0.000 1.060 377 V CA 2.367 64.579 62.300 -0.147 0.000 1.042 377 V CB -0.817 31.004 31.823 -0.004 0.000 0.650 377 V HN 0.549 nan 8.190 nan 0.000 0.450 378 E N 0.299 120.472 120.200 -0.045 0.000 2.038 378 E HA -0.259 4.091 4.350 0.000 0.000 0.195 378 E C 2.456 179.055 176.600 -0.001 0.000 1.000 378 E CA 1.563 57.993 56.400 0.050 0.000 0.803 378 E CB -0.110 29.678 29.700 0.147 0.000 0.750 378 E HN 0.558 nan 8.360 nan 0.000 0.448 379 R N -0.433 120.030 120.500 -0.063 0.000 2.120 379 R HA -0.069 4.271 4.340 0.000 0.000 0.234 379 R C 2.021 178.260 176.300 -0.101 0.000 1.123 379 R CA 1.145 57.205 56.100 -0.066 0.000 0.975 379 R CB -0.148 30.111 30.300 -0.068 0.000 0.866 379 R HN 0.320 nan 8.270 nan 0.000 0.446 380 M N 0.908 120.389 119.600 -0.197 0.000 2.618 380 M HA 0.051 4.531 4.480 0.000 0.000 0.240 380 M C -0.175 176.179 176.300 0.089 0.000 1.123 380 M CA 0.359 55.587 55.300 -0.121 0.000 1.060 380 M CB -0.529 31.876 32.600 -0.325 0.000 1.535 380 M HN 0.165 nan 8.290 nan 0.000 0.507 381 N N -0.056 118.672 118.700 0.047 0.000 2.747 381 N HA -0.222 4.518 4.740 0.000 0.000 0.249 381 N C -1.012 174.485 175.510 -0.021 0.000 1.107 381 N CA 0.751 53.812 53.050 0.018 0.000 0.707 381 N CB -1.833 36.633 38.487 -0.035 0.000 1.054 381 N HN 0.354 nan 8.380 nan 0.000 0.555 382 Y N -0.657 119.620 120.300 -0.038 0.000 2.568 382 Y HA 0.681 5.231 4.550 -0.000 0.000 0.327 382 Y C 0.507 176.438 175.900 0.051 0.000 1.163 382 Y CA -0.781 57.315 58.100 -0.006 0.000 1.219 382 Y CB 1.507 39.956 38.460 -0.018 0.000 1.308 382 Y HN -0.097 nan 8.280 nan 0.000 0.503 383 V N 1.739 121.796 119.914 0.237 0.000 2.709 383 V HA 0.250 4.370 4.120 0.000 0.000 0.308 383 V C -0.011 176.222 176.094 0.232 0.000 1.062 383 V CA -0.298 62.139 62.300 0.227 0.000 0.901 383 V CB 1.624 33.567 31.823 0.199 0.000 1.003 383 V HN 1.007 nan 8.190 nan 0.000 0.425 384 H N 5.414 124.568 119.070 0.141 0.000 2.344 384 H HA 0.194 4.750 4.556 0.000 0.000 0.307 384 H C 1.300 176.643 175.328 0.025 0.000 1.057 384 H CA 1.733 57.821 56.048 0.066 0.000 1.373 384 H CB 0.430 30.186 29.762 -0.011 0.000 1.421 384 H HN 0.804 nan 8.280 nan 0.000 0.532 385 R N -0.488 120.171 120.500 0.266 0.000 3.840 385 R HA -0.162 4.178 4.340 0.000 0.000 0.464 385 R C -0.562 175.856 176.300 0.197 0.000 0.986 385 R CA 1.126 57.337 56.100 0.184 0.000 1.305 385 R CB -1.621 28.602 30.300 -0.128 0.000 1.950 385 R HN 0.320 nan 8.270 nan 0.000 0.526 386 D N 0.157 120.775 120.400 0.364 0.000 2.914 386 D HA 0.155 4.795 4.640 0.000 0.000 0.349 386 D C -1.115 175.281 176.300 0.159 0.000 1.540 386 D CA -0.379 53.749 54.000 0.213 0.000 0.778 386 D CB 0.407 41.245 40.800 0.063 0.000 1.213 386 D HN 0.015 nan 8.370 nan 0.000 0.451 387 L N 2.433 123.718 121.223 0.104 0.000 2.360 387 L HA 0.504 4.844 4.340 0.000 0.000 0.276 387 L C 0.040 176.891 176.870 -0.032 0.000 1.121 387 L CA 0.603 55.386 54.840 -0.095 0.000 0.845 387 L CB -0.059 41.998 42.059 -0.004 0.000 1.143 387 L HN 0.279 nan 8.230 nan 0.000 0.452 388 R N 3.456 123.870 120.500 -0.142 0.000 2.828 388 R HA 0.554 4.894 4.340 0.000 0.000 0.280 388 R C -0.209 176.016 176.300 -0.125 0.000 1.020 388 R CA -0.317 55.650 56.100 -0.221 0.000 0.855 388 R CB 0.193 29.906 30.300 -0.979 0.000 1.278 388 R HN 0.363 nan 8.270 nan 0.000 0.495 389 A N 0.881 123.693 122.820 -0.014 0.000 2.019 389 A HA -0.018 4.302 4.320 0.000 0.000 0.219 389 A C 2.088 179.648 177.584 -0.040 0.000 1.164 389 A CA 1.893 53.936 52.037 0.010 0.000 0.644 389 A CB -0.766 18.286 19.000 0.086 0.000 0.805 389 A HN 0.838 nan 8.150 nan 0.000 0.449 390 A N -0.197 122.563 122.820 -0.100 0.000 2.067 390 A HA -0.099 4.221 4.320 0.000 0.000 0.219 390 A C 1.431 178.957 177.584 -0.096 0.000 1.158 390 A CA 1.468 53.448 52.037 -0.096 0.000 0.661 390 A CB -0.302 18.613 19.000 -0.142 0.000 0.801 390 A HN 0.485 nan 8.150 nan 0.000 0.452 391 N N -0.297 118.330 118.700 -0.122 0.000 2.238 391 N HA 0.212 4.952 4.740 0.000 0.000 0.222 391 N C -0.578 174.859 175.510 -0.121 0.000 1.133 391 N CA 0.050 53.031 53.050 -0.115 0.000 0.854 391 N CB 0.576 38.995 38.487 -0.114 0.000 1.041 391 N HN 0.248 nan 8.380 nan 0.000 0.510 392 I N 1.297 121.809 120.570 -0.096 0.000 2.392 392 I HA 0.370 4.540 4.170 0.000 0.000 0.295 392 I C 0.295 176.363 176.117 -0.081 0.000 0.985 392 I CA -0.645 60.603 61.300 -0.085 0.000 1.221 392 I CB 1.435 39.399 38.000 -0.059 0.000 1.366 392 I HN -0.205 nan 8.210 nan 0.000 0.467 393 L N 5.407 126.575 121.223 -0.091 0.000 2.330 393 L HA 0.686 5.026 4.340 0.000 0.000 0.271 393 L C -0.511 176.265 176.870 -0.158 0.000 1.013 393 L CA -0.941 53.829 54.840 -0.117 0.000 0.816 393 L CB 2.269 44.259 42.059 -0.115 0.000 1.287 393 L HN 0.201 nan 8.230 nan 0.000 0.435 394 V N 0.682 120.464 119.914 -0.221 0.000 2.680 394 V HA 0.768 4.888 4.120 0.000 0.000 0.309 394 V C 0.350 176.266 176.094 -0.296 0.000 1.052 394 V CA -0.443 61.661 62.300 -0.326 0.000 0.908 394 V CB 1.680 33.141 31.823 -0.602 0.000 1.001 394 V HN 0.896 nan 8.190 nan 0.000 0.431 395 G N 1.890 110.536 108.800 -0.257 0.000 3.016 395 G HA2 0.591 4.551 3.960 0.000 0.000 0.270 395 G HA3 0.591 4.551 3.960 0.000 0.000 0.270 395 G C -0.589 174.215 174.900 -0.160 0.000 1.352 395 G CA -0.674 44.314 45.100 -0.186 0.000 1.060 395 G HN 0.648 nan 8.290 nan 0.000 0.538 396 E N 0.482 120.633 120.200 -0.080 0.000 2.436 396 E HA 0.015 4.365 4.350 0.000 0.000 0.262 396 E C -0.169 176.408 176.600 -0.038 0.000 1.063 396 E CA 0.111 56.490 56.400 -0.034 0.000 0.944 396 E CB 0.282 29.980 29.700 -0.003 0.000 0.950 396 E HN 0.419 nan 8.360 nan 0.000 0.444 397 N N 1.444 120.141 118.700 -0.005 0.000 2.747 397 N HA -0.239 4.501 4.740 0.000 0.000 0.249 397 N C -0.147 175.356 175.510 -0.013 0.000 1.107 397 N CA 1.099 54.151 53.050 0.003 0.000 0.707 397 N CB -1.332 37.154 38.487 -0.001 0.000 1.054 397 N HN 0.650 nan 8.380 nan 0.000 0.555 398 L N -3.633 117.564 121.223 -0.043 0.000 4.232 398 L HA -0.262 4.078 4.340 0.000 0.000 0.415 398 L C -0.076 176.736 176.870 -0.097 0.000 1.168 398 L CA 0.302 55.095 54.840 -0.078 0.000 0.966 398 L CB -1.884 40.187 42.059 0.020 0.000 2.052 398 L HN 0.065 nan 8.230 nan 0.000 0.887 399 V N 0.214 120.064 119.914 -0.108 0.000 2.529 399 V HA 0.051 4.171 4.120 0.000 0.000 0.292 399 V C 0.801 176.821 176.094 -0.124 0.000 1.028 399 V CA 0.289 62.535 62.300 -0.088 0.000 1.074 399 V CB 1.146 32.925 31.823 -0.073 0.000 0.958 399 V HN 0.388 nan 8.190 nan 0.000 0.481 400 C N 6.200 125.452 119.300 -0.081 0.000 2.455 400 C HA 0.652 5.112 4.460 0.000 0.000 0.320 400 C C 0.067 175.032 174.990 -0.040 0.000 1.226 400 C CA -1.182 57.789 59.018 -0.079 0.000 1.569 400 C CB 1.089 28.799 27.740 -0.049 0.000 2.200 400 C HN 0.876 nan 8.230 nan 0.000 0.491 401 K N 1.962 122.334 120.400 -0.046 0.000 2.464 401 K HA 0.591 4.911 4.320 0.000 0.000 0.253 401 K C -1.213 175.377 176.600 -0.017 0.000 0.933 401 K CA -0.638 55.642 56.287 -0.011 0.000 0.801 401 K CB 2.136 34.631 32.500 -0.008 0.000 1.271 401 K HN 0.396 nan 8.250 nan 0.000 0.430 402 V N 2.139 122.059 119.914 0.010 0.000 2.572 402 V HA 0.340 4.460 4.120 0.000 0.000 0.291 402 V C 0.302 176.391 176.094 -0.009 0.000 1.039 402 V CA 0.131 62.399 62.300 -0.054 0.000 1.055 402 V CB 0.764 32.557 31.823 -0.051 0.000 0.969 402 V HN 0.974 nan 8.190 nan 0.000 0.482 403 A N 3.154 125.883 122.820 -0.152 0.000 2.486 403 A HA 0.718 5.038 4.320 0.000 0.000 0.277 403 A C 0.016 177.413 177.584 -0.311 0.000 1.282 403 A CA -0.371 51.604 52.037 -0.103 0.000 0.784 403 A CB 0.726 19.698 19.000 -0.047 0.000 1.350 403 A HN 0.752 nan 8.150 nan 0.000 0.454 404 D N -1.423 118.883 120.400 -0.157 0.000 3.082 404 D HA -0.144 4.496 4.640 0.000 0.000 0.234 404 D C -0.659 175.404 176.300 -0.396 0.000 1.159 404 D CA 0.635 54.528 54.000 -0.178 0.000 0.875 404 D CB -1.069 39.658 40.800 -0.122 0.000 0.946 404 D HN 0.423 nan 8.370 nan 0.000 0.411 405 F N -0.357 119.474 119.950 -0.199 0.000 2.663 405 F HA 0.286 4.813 4.527 0.000 0.000 0.299 405 F C 2.303 177.920 175.800 -0.305 0.000 1.143 405 F CA 0.248 58.058 58.000 -0.317 0.000 1.387 405 F CB 0.460 39.321 39.000 -0.232 0.000 1.019 405 F HN 0.317 nan 8.300 nan 0.000 0.523 406 G N -0.168 108.521 108.800 -0.185 0.000 2.509 406 G HA2 -0.123 3.837 3.960 0.000 0.000 0.218 406 G HA3 -0.123 3.837 3.960 0.000 0.000 0.218 406 G C 1.370 176.152 174.900 -0.196 0.000 1.124 406 G CA 0.560 45.544 45.100 -0.193 0.000 0.776 406 G HN 0.435 nan 8.290 nan 0.000 0.547 407 L N -0.071 121.013 121.223 -0.231 0.000 2.766 407 L HA 0.397 4.737 4.340 0.000 0.000 0.242 407 L C 1.489 178.239 176.870 -0.201 0.000 1.136 407 L CA -0.424 54.284 54.840 -0.219 0.000 0.933 407 L CB 0.337 42.262 42.059 -0.223 0.000 1.241 407 L HN 0.169 nan 8.230 nan 0.000 0.522 408 A N 1.277 123.989 122.820 -0.180 0.000 2.425 408 A HA 0.541 4.861 4.320 0.000 0.000 0.242 408 A C 0.051 177.640 177.584 0.008 0.000 1.077 408 A CA 0.348 52.355 52.037 -0.050 0.000 0.781 408 A CB 0.279 19.338 19.000 0.097 0.000 1.020 408 A HN 0.369 nan 8.150 nan 0.000 0.494 409 R N 0.078 120.616 120.500 0.063 0.000 2.643 409 R HA 0.400 4.740 4.340 0.000 0.000 0.269 409 R C -1.446 174.730 176.300 -0.206 0.000 1.037 409 R CA -0.968 55.094 56.100 -0.063 0.000 0.894 409 R CB 1.537 31.735 30.300 -0.170 0.000 1.238 409 R HN 0.634 nan 8.270 nan 0.000 0.459 410 L N 2.816 123.726 121.223 -0.521 0.000 2.453 410 L HA 0.291 4.631 4.340 0.000 0.000 0.272 410 L C -0.454 176.181 176.870 -0.392 0.000 1.182 410 L CA 0.392 54.716 54.840 -0.860 0.000 0.858 410 L CB 0.438 42.063 42.059 -0.723 0.000 1.120 410 L HN 0.497 nan 8.230 nan 0.000 0.474 411 I N 4.634 125.027 120.570 -0.296 0.000 2.441 411 I HA 0.180 4.350 4.170 0.000 0.000 0.287 411 I C 0.124 176.180 176.117 -0.102 0.000 1.049 411 I CA 0.031 61.261 61.300 -0.116 0.000 1.381 411 I CB 0.563 38.537 38.000 -0.042 0.000 1.409 411 I HN 0.675 nan 8.210 nan 0.000 0.523 412 E N 4.016 124.189 120.200 -0.045 0.000 2.277 412 E HA 0.174 4.524 4.350 0.000 0.000 0.266 412 E C -0.881 175.728 176.600 0.014 0.000 0.901 412 E CA -0.709 55.672 56.400 -0.031 0.000 0.782 412 E CB 1.529 31.206 29.700 -0.039 0.000 1.228 412 E HN 0.372 nan 8.360 nan 0.000 0.424 413 D N 2.044 122.448 120.400 0.006 0.000 2.856 413 D HA 0.036 4.676 4.640 0.000 0.000 0.242 413 D C -0.976 175.339 176.300 0.024 0.000 1.226 413 D CA 0.127 54.136 54.000 0.014 0.000 0.855 413 D CB -0.435 40.367 40.800 0.004 0.000 1.065 413 D HN 0.430 nan 8.370 nan 0.000 0.462 414 N N -1.225 117.504 118.700 0.047 0.000 2.853 414 N HA 0.201 4.941 4.740 0.000 0.000 0.258 414 N C -0.536 175.033 175.510 0.099 0.000 1.444 414 N CA -0.679 52.404 53.050 0.056 0.000 0.837 414 N CB 1.276 39.793 38.487 0.049 0.000 1.489 414 N HN -0.241 nan 8.380 nan 0.000 0.529 415 E N -0.058 120.184 120.200 0.069 0.000 2.312 415 E HA 0.351 4.701 4.350 0.000 0.000 0.259 415 E C -0.900 175.789 176.600 0.148 0.000 1.122 415 E CA -0.139 56.287 56.400 0.044 0.000 0.922 415 E CB 0.789 30.471 29.700 -0.030 0.000 1.109 415 E HN 0.610 nan 8.360 nan 0.000 0.442 416 Y N -3.520 116.799 120.300 0.031 0.000 2.581 416 Y HA 0.401 4.952 4.550 0.000 0.000 0.337 416 Y C -0.551 175.375 175.900 0.042 0.000 1.108 416 Y CA -1.177 56.938 58.100 0.026 0.000 1.033 416 Y CB 0.655 39.123 38.460 0.013 0.000 1.318 416 Y HN 0.080 nan 8.280 nan 0.000 0.459 417 T N 3.155 117.795 114.554 0.143 0.000 2.738 417 T HA 0.547 4.898 4.350 0.000 0.000 0.293 417 T C 0.395 175.206 174.700 0.185 0.000 0.913 417 T CA 0.122 62.274 62.100 0.086 0.000 1.103 417 T CB -0.185 68.732 68.868 0.081 0.000 0.880 417 T HN 0.867 nan 8.240 nan 0.000 0.526 418 A N 4.999 127.883 122.820 0.107 0.000 2.407 418 A HA 0.424 4.744 4.320 0.000 0.000 0.248 418 A C 0.746 178.410 177.584 0.133 0.000 1.082 418 A CA -0.638 51.519 52.037 0.200 0.000 0.785 418 A CB 0.373 19.495 19.000 0.202 0.000 1.020 418 A HN 0.670 nan 8.150 nan 0.000 0.489 419 R N 0.940 121.505 120.500 0.108 0.000 2.623 419 R HA -0.019 4.321 4.340 0.000 0.000 0.271 419 R C 1.572 177.931 176.300 0.098 0.000 1.043 419 R CA 0.646 56.794 56.100 0.080 0.000 1.083 419 R CB 0.285 30.613 30.300 0.047 0.000 0.974 419 R HN 0.991 nan 8.270 nan 0.000 0.436 420 Q N 1.375 121.245 119.800 0.116 0.000 2.248 420 Q HA -0.122 4.219 4.340 0.000 0.000 0.208 420 Q C 1.447 177.605 176.000 0.264 0.000 0.984 420 Q CA 1.958 57.860 55.803 0.166 0.000 0.875 420 Q CB -0.192 28.649 28.738 0.171 0.000 0.910 420 Q HN 0.801 nan 8.270 nan 0.000 0.433 421 G N 0.346 109.286 108.800 0.234 0.000 2.623 421 G HA2 0.093 4.053 3.960 0.000 0.000 0.214 421 G HA3 0.093 4.053 3.960 0.000 0.000 0.214 421 G C 1.480 176.521 174.900 0.236 0.000 1.138 421 G CA 0.333 45.624 45.100 0.320 0.000 0.794 421 G HN 0.489 nan 8.290 nan 0.000 0.535 422 A N 1.785 124.659 122.820 0.090 0.000 1.972 422 A HA -0.033 4.287 4.320 0.000 0.000 0.219 422 A C 2.204 179.836 177.584 0.080 0.000 1.169 422 A CA 1.861 53.887 52.037 -0.019 0.000 0.635 422 A CB -0.311 18.549 19.000 -0.234 0.000 0.810 422 A HN 0.527 nan 8.150 nan 0.000 0.446 423 K N -1.699 118.724 120.400 0.038 0.000 2.439 423 K HA 0.064 4.384 4.320 0.000 0.000 0.197 423 K C -0.620 175.826 176.600 -0.257 0.000 1.041 423 K CA 0.204 56.429 56.287 -0.103 0.000 0.970 423 K CB -0.200 32.064 32.500 -0.393 0.000 0.773 423 K HN 0.300 nan 8.250 nan 0.000 0.479 424 F N 2.987 123.020 119.950 0.138 0.000 2.422 424 F HA 0.355 4.882 4.527 0.001 0.000 0.333 424 F C -2.001 173.866 175.800 0.111 0.000 1.095 424 F CA -3.161 54.913 58.000 0.125 0.000 1.038 424 F CB 0.771 39.825 39.000 0.091 0.000 1.156 424 F HN -0.082 nan 8.300 nan 0.000 0.483 425 P HA 0.124 nan 4.420 nan 0.000 0.276 425 P C 0.757 178.329 177.300 0.454 0.000 1.230 425 P CA -0.143 63.215 63.100 0.430 0.000 0.776 425 P CB 1.441 33.368 31.700 0.380 0.000 0.888 426 I N 3.285 124.090 120.570 0.391 0.000 2.361 426 I HA -0.199 3.971 4.170 0.000 0.000 0.251 426 I C 1.973 178.204 176.117 0.190 0.000 1.133 426 I CA 1.588 63.002 61.300 0.189 0.000 1.413 426 I CB -0.281 37.794 38.000 0.125 0.000 1.073 426 I HN 0.309 nan 8.210 nan 0.000 0.424 427 K N -0.711 119.845 120.400 0.260 0.000 2.442 427 K HA -0.131 4.189 4.320 0.000 0.000 0.198 427 K C 1.308 177.948 176.600 0.067 0.000 1.042 427 K CA 0.906 57.241 56.287 0.081 0.000 0.958 427 K CB -0.143 32.304 32.500 -0.089 0.000 0.766 427 K HN 0.470 nan 8.250 nan 0.000 0.474 428 W N 1.008 122.458 121.300 0.250 0.000 3.220 428 W HA 0.123 4.783 4.660 0.001 0.000 0.328 428 W C -0.101 176.608 176.519 0.315 0.000 1.205 428 W CA -0.132 57.398 57.345 0.308 0.000 1.773 428 W CB 0.545 30.149 29.460 0.241 0.000 1.086 428 W HN -0.199 nan 8.180 nan 0.000 0.622 429 T N 1.312 116.055 114.554 0.314 0.000 2.767 429 T HA 0.515 4.865 4.350 0.000 0.000 0.284 429 T C 0.323 174.779 174.700 -0.407 0.000 0.973 429 T CA -0.330 61.800 62.100 0.050 0.000 0.996 429 T CB 2.000 70.873 68.868 0.007 0.000 0.927 429 T HN -0.040 nan 8.240 nan 0.000 0.456 430 A N 5.253 127.658 122.820 -0.692 0.000 2.483 430 A HA 0.390 4.710 4.320 0.000 0.000 0.238 430 A C -1.149 175.916 177.584 -0.865 0.000 1.070 430 A CA -1.108 50.120 52.037 -1.349 0.000 0.770 430 A CB -0.096 18.424 19.000 -0.801 0.000 1.008 430 A HN 0.515 nan 8.150 nan 0.000 0.497 431 P HA -0.214 nan 4.420 nan 0.000 0.216 431 P C 1.353 178.405 177.300 -0.414 0.000 1.153 431 P CA 1.704 64.491 63.100 -0.522 0.000 0.858 431 P CB 0.084 31.543 31.700 -0.402 0.000 0.789 432 E N 0.203 120.199 120.200 -0.340 0.000 2.208 432 E HA -0.109 4.241 4.350 0.000 0.000 0.193 432 E C 1.811 178.227 176.600 -0.306 0.000 0.988 432 E CA 1.485 57.778 56.400 -0.179 0.000 0.828 432 E CB -1.048 28.603 29.700 -0.082 0.000 0.763 432 E HN 0.145 nan 8.360 nan 0.000 0.478 433 A N 1.806 124.314 122.820 -0.520 0.000 1.897 433 A HA 0.188 4.508 4.320 0.000 0.000 0.215 433 A C 2.495 179.608 177.584 -0.785 0.000 1.181 433 A CA 1.845 53.323 52.037 -0.933 0.000 0.620 433 A CB -0.633 17.606 19.000 -1.268 0.000 0.821 433 A HN 0.396 nan 8.150 nan 0.000 0.443 434 A N -0.522 121.964 122.820 -0.556 0.000 1.929 434 A HA 0.101 4.421 4.320 0.000 0.000 0.216 434 A C 2.134 179.482 177.584 -0.393 0.000 1.176 434 A CA 1.360 53.147 52.037 -0.416 0.000 0.628 434 A CB -0.435 18.341 19.000 -0.372 0.000 0.816 434 A HN 0.442 nan 8.150 nan 0.000 0.444 435 L N -2.909 118.021 121.223 -0.488 0.000 2.168 435 L HA -0.001 4.339 4.340 0.000 0.000 0.203 435 L C 1.544 177.991 176.870 -0.704 0.000 1.078 435 L CA 0.924 55.353 54.840 -0.684 0.000 0.780 435 L CB -0.095 41.348 42.059 -1.027 0.000 0.939 435 L HN 0.491 nan 8.230 nan 0.000 0.451 436 Y N -1.060 119.118 120.300 -0.203 0.000 2.527 436 Y HA 0.383 4.933 4.550 -0.000 0.000 0.247 436 Y C 1.517 177.298 175.900 -0.199 0.000 1.138 436 Y CA -0.169 57.827 58.100 -0.173 0.000 1.228 436 Y CB 0.354 38.719 38.460 -0.158 0.000 1.252 436 Y HN 0.126 nan 8.280 nan 0.000 0.531 437 G N 1.434 110.143 108.800 -0.152 0.000 2.179 437 G HA2 -0.338 3.623 3.960 0.000 0.000 0.257 437 G HA3 -0.338 3.623 3.960 0.000 0.000 0.257 437 G C 0.397 175.181 174.900 -0.194 0.000 1.010 437 G CA -0.169 44.847 45.100 -0.141 0.000 0.736 437 G HN 0.357 nan 8.290 nan 0.000 0.513 438 R N -0.157 120.193 120.500 -0.250 0.000 3.235 438 R HA 0.355 4.695 4.340 0.000 0.000 0.232 438 R C -0.460 175.733 176.300 -0.179 0.000 1.475 438 R CA -0.284 55.722 56.100 -0.156 0.000 1.405 438 R CB -0.141 30.099 30.300 -0.100 0.000 1.266 438 R HN 0.241 nan 8.270 nan 0.000 0.650 439 F N 1.171 121.112 119.950 -0.015 0.000 2.421 439 F HA 0.158 4.686 4.527 0.001 0.000 0.358 439 F C 1.275 177.133 175.800 0.097 0.000 1.115 439 F CA 0.010 58.047 58.000 0.062 0.000 1.160 439 F CB 1.272 40.344 39.000 0.120 0.000 1.123 439 F HN 0.275 nan 8.300 nan 0.000 0.508 440 T N -0.020 114.674 114.554 0.233 0.000 2.804 440 T HA 0.338 4.688 4.350 0.000 0.000 0.290 440 T C 0.607 175.433 174.700 0.210 0.000 1.099 440 T CA -0.710 61.502 62.100 0.187 0.000 1.011 440 T CB 1.100 70.035 68.868 0.113 0.000 1.291 440 T HN 0.320 nan 8.240 nan 0.000 0.523 441 I N 0.853 121.537 120.570 0.191 0.000 2.423 441 I HA -0.035 4.135 4.170 0.000 0.000 0.254 441 I C 1.960 178.207 176.117 0.217 0.000 1.151 441 I CA 1.521 62.968 61.300 0.245 0.000 1.421 441 I CB -0.473 37.662 38.000 0.225 0.000 1.079 441 I HN 0.517 nan 8.210 nan 0.000 0.431 442 K N 0.162 120.643 120.400 0.135 0.000 2.217 442 K HA 0.020 4.340 4.320 0.000 0.000 0.202 442 K C 2.282 178.980 176.600 0.163 0.000 1.051 442 K CA 1.331 57.675 56.287 0.095 0.000 0.952 442 K CB -0.700 31.837 32.500 0.061 0.000 0.736 442 K HN 0.552 nan 8.250 nan 0.000 0.453 443 S N 0.871 116.675 115.700 0.174 0.000 2.436 443 S HA -0.077 4.393 4.470 0.000 0.000 0.228 443 S C 1.414 176.214 174.600 0.334 0.000 1.014 443 S CA 0.797 59.111 58.200 0.191 0.000 0.950 443 S CB -0.072 63.159 63.200 0.051 0.000 0.784 443 S HN 0.097 nan 8.310 nan 0.000 0.504 444 D N 1.720 122.339 120.400 0.366 0.000 2.144 444 D HA -0.006 4.634 4.640 0.000 0.000 0.200 444 D C 2.044 178.664 176.300 0.533 0.000 0.978 444 D CA 0.732 55.017 54.000 0.475 0.000 0.833 444 D CB -0.454 40.659 40.800 0.522 0.000 0.961 444 D HN 0.308 nan 8.370 nan 0.000 0.470 445 V N 0.839 120.912 119.914 0.265 0.000 2.343 445 V HA -0.196 3.924 4.120 0.000 0.000 0.247 445 V C 2.158 178.404 176.094 0.254 0.000 1.051 445 V CA 1.216 63.488 62.300 -0.048 0.000 1.036 445 V CB -0.409 31.217 31.823 -0.328 0.000 0.654 445 V HN 0.396 nan 8.190 nan 0.000 0.451 446 W N 1.212 122.621 121.300 0.181 0.000 2.333 446 W HA -0.226 4.434 4.660 0.000 0.000 0.316 446 W C 2.532 179.300 176.519 0.415 0.000 1.215 446 W CA 2.262 59.798 57.345 0.318 0.000 1.278 446 W CB -0.648 28.968 29.460 0.260 0.000 1.154 446 W HN 0.347 nan 8.180 nan 0.000 0.486 447 S N 0.635 116.781 115.700 0.744 0.000 2.383 447 S HA -0.244 4.227 4.470 0.000 0.000 0.229 447 S C 1.568 176.495 174.600 0.546 0.000 1.030 447 S CA 1.631 60.233 58.200 0.670 0.000 1.002 447 S CB -1.079 62.466 63.200 0.575 0.000 0.829 447 S HN 0.335 nan 8.310 nan 0.000 0.467 448 F N 2.629 122.793 119.950 0.356 0.000 2.171 448 F HA 0.019 4.546 4.527 -0.001 0.000 0.300 448 F C 2.292 178.180 175.800 0.146 0.000 1.090 448 F CA 1.138 59.300 58.000 0.270 0.000 1.293 448 F CB -0.919 38.292 39.000 0.352 0.000 1.013 448 F HN 0.220 nan 8.300 nan 0.000 0.486 449 G N 1.157 110.025 108.800 0.113 0.000 2.440 449 G HA2 -0.247 3.713 3.960 0.000 0.000 0.218 449 G HA3 -0.247 3.713 3.960 0.000 0.000 0.218 449 G C 1.644 176.624 174.900 0.133 0.000 1.154 449 G CA 1.160 46.144 45.100 -0.193 0.000 0.767 449 G HN 0.363 nan 8.290 nan 0.000 0.552 450 I N 0.552 121.344 120.570 0.370 0.000 2.252 450 I HA -0.049 4.121 4.170 0.000 0.000 0.245 450 I C 2.700 178.881 176.117 0.108 0.000 1.102 450 I CA 0.652 62.063 61.300 0.185 0.000 1.385 450 I CB -1.136 36.846 38.000 -0.031 0.000 1.064 450 I HN 0.167 nan 8.210 nan 0.000 0.414 451 L N 0.495 121.812 121.223 0.157 0.000 2.079 451 L HA -0.224 4.116 4.340 0.000 0.000 0.210 451 L C 2.590 179.391 176.870 -0.115 0.000 1.081 451 L CA 1.301 56.185 54.840 0.073 0.000 0.752 451 L CB -0.132 41.918 42.059 -0.014 0.000 0.896 451 L HN 0.167 nan 8.230 nan 0.000 0.433 452 L N -0.793 120.263 121.223 -0.279 0.000 2.131 452 L HA -0.221 4.119 4.340 0.000 0.000 0.210 452 L C 2.716 179.525 176.870 -0.102 0.000 1.092 452 L CA 1.786 56.468 54.840 -0.264 0.000 0.759 452 L CB -0.968 40.885 42.059 -0.344 0.000 0.903 452 L HN 0.507 nan 8.230 nan 0.000 0.435 453 T N -3.015 111.524 114.554 -0.026 0.000 2.746 453 T HA -0.199 4.151 4.350 0.000 0.000 0.267 453 T C 1.574 176.274 174.700 0.000 0.000 1.039 453 T CA 1.297 63.400 62.100 0.004 0.000 1.142 453 T CB -0.295 68.577 68.868 0.006 0.000 0.866 453 T HN 0.393 nan 8.240 nan 0.000 0.444 454 E N 1.088 121.306 120.200 0.029 0.000 2.085 454 E HA -0.049 4.302 4.350 0.000 0.000 0.194 454 E C 2.284 178.912 176.600 0.047 0.000 0.994 454 E CA 1.241 57.683 56.400 0.070 0.000 0.801 454 E CB -0.409 29.386 29.700 0.158 0.000 0.743 454 E HN 0.479 nan 8.360 nan 0.000 0.453 455 L N 0.754 121.987 121.223 0.017 0.000 1.994 455 L HA -0.182 4.158 4.340 0.000 0.000 0.208 455 L C 2.884 179.763 176.870 0.016 0.000 1.071 455 L CA 1.789 56.638 54.840 0.015 0.000 0.745 455 L CB -0.733 41.314 42.059 -0.020 0.000 0.892 455 L HN 0.307 nan 8.230 nan 0.000 0.431 456 T N -4.947 109.606 114.554 -0.001 0.000 3.035 456 T HA -0.099 4.251 4.350 0.000 0.000 0.268 456 T C 1.518 176.226 174.700 0.013 0.000 1.109 456 T CA 1.149 63.252 62.100 0.007 0.000 1.119 456 T CB -0.559 68.307 68.868 -0.003 0.000 0.900 456 T HN 0.444 nan 8.240 nan 0.000 0.503 457 T N -1.066 113.495 114.554 0.012 0.000 3.086 457 T HA 0.310 4.660 4.350 0.000 0.000 0.250 457 T C 0.544 175.255 174.700 0.019 0.000 1.074 457 T CA -0.520 61.586 62.100 0.011 0.000 0.988 457 T CB -0.592 68.278 68.868 0.003 0.000 0.988 457 T HN 0.470 nan 8.240 nan 0.000 0.530 458 K N 0.843 121.260 120.400 0.028 0.000 3.096 458 K HA -0.154 4.166 4.320 0.000 0.000 0.266 458 K C 0.910 177.535 176.600 0.041 0.000 1.043 458 K CA 0.375 56.682 56.287 0.033 0.000 0.758 458 K CB -1.999 30.510 32.500 0.015 0.000 1.260 458 K HN 0.905 nan 8.250 nan 0.000 0.481 459 G N 0.044 108.879 108.800 0.058 0.000 2.148 459 G HA2 -0.312 3.648 3.960 0.000 0.000 0.203 459 G HA3 -0.312 3.648 3.960 0.000 0.000 0.203 459 G C 0.028 174.976 174.900 0.079 0.000 0.993 459 G CA 0.121 45.269 45.100 0.079 0.000 0.661 459 G HN 0.408 nan 8.290 nan 0.000 0.518 460 R N 0.277 120.810 120.500 0.055 0.000 2.643 460 R HA 0.439 4.779 4.340 0.000 0.000 0.270 460 R C 0.804 177.140 176.300 0.060 0.000 1.061 460 R CA -0.144 55.983 56.100 0.045 0.000 1.107 460 R CB 0.442 30.751 30.300 0.016 0.000 0.999 460 R HN 0.081 nan 8.270 nan 0.000 0.460 461 V N 6.423 126.375 119.914 0.063 0.000 2.637 461 V HA 0.110 4.230 4.120 0.000 0.000 0.296 461 V C -1.847 174.221 176.094 -0.043 0.000 1.046 461 V CA -1.196 61.146 62.300 0.070 0.000 1.066 461 V CB 0.888 32.768 31.823 0.096 0.000 0.968 461 V HN 0.840 nan 8.190 nan 0.000 0.483 462 P HA 0.087 nan 4.420 nan 0.000 0.269 462 P C -0.691 176.522 177.300 -0.145 0.000 1.217 462 P CA 0.037 62.930 63.100 -0.345 0.000 0.783 462 P CB -0.022 31.302 31.700 -0.627 0.000 0.898 463 Y N -1.588 118.632 120.300 -0.132 0.000 3.001 463 Y HA -0.172 4.378 4.550 -0.000 0.000 0.199 463 Y C -1.666 174.195 175.900 -0.066 0.000 1.320 463 Y CA -0.422 57.630 58.100 -0.080 0.000 0.974 463 Y CB -2.516 35.878 38.460 -0.110 0.000 1.291 463 Y HN 0.362 nan 8.280 nan 0.000 0.465 464 P HA 0.233 nan 4.420 nan 0.000 0.268 464 P C 1.244 178.558 177.300 0.024 0.000 1.205 464 P CA 1.454 64.570 63.100 0.027 0.000 0.771 464 P CB 1.344 33.048 31.700 0.008 0.000 0.858 465 G N 1.585 110.394 108.800 0.014 0.000 2.234 465 G HA2 -0.300 3.660 3.960 0.000 0.000 0.260 465 G HA3 -0.300 3.660 3.960 0.000 0.000 0.260 465 G C 0.114 175.003 174.900 -0.019 0.000 0.987 465 G CA 0.235 45.333 45.100 -0.002 0.000 0.625 465 G HN 0.582 nan 8.290 nan 0.000 0.532 466 M N 1.900 121.493 119.600 -0.013 0.000 2.180 466 M HA 0.564 5.044 4.480 0.000 0.000 0.350 466 M C 0.869 177.152 176.300 -0.030 0.000 1.125 466 M CA -0.877 54.394 55.300 -0.048 0.000 1.031 466 M CB 1.574 34.127 32.600 -0.080 0.000 1.623 466 M HN 0.448 nan 8.290 nan 0.000 0.451 467 V N 2.958 122.848 119.914 -0.040 0.000 2.881 467 V HA 0.277 4.397 4.120 0.000 0.000 0.303 467 V C 0.960 177.038 176.094 -0.027 0.000 1.070 467 V CA -0.640 61.648 62.300 -0.020 0.000 1.074 467 V CB 0.688 32.501 31.823 -0.018 0.000 1.012 467 V HN 0.903 nan 8.190 nan 0.000 0.482 468 N N 2.574 121.279 118.700 0.008 0.000 2.094 468 N HA -0.199 4.541 4.740 0.000 0.000 0.191 468 N C 2.019 177.534 175.510 0.007 0.000 1.023 468 N CA 2.307 55.373 53.050 0.027 0.000 0.857 468 N CB -0.610 37.929 38.487 0.087 0.000 1.013 468 N HN 0.897 nan 8.380 nan 0.000 0.426 469 R N 0.921 121.423 120.500 0.004 0.000 2.193 469 R HA 0.001 4.341 4.340 0.000 0.000 0.229 469 R C 2.001 178.276 176.300 -0.040 0.000 1.110 469 R CA 1.945 58.043 56.100 -0.003 0.000 0.988 469 R CB -1.725 28.573 30.300 -0.004 0.000 0.871 469 R HN 0.639 nan 8.270 nan 0.000 0.458 470 E N -0.302 119.856 120.200 -0.069 0.000 2.452 470 E HA 0.324 4.674 4.350 0.000 0.000 0.197 470 E C 2.103 178.610 176.600 -0.155 0.000 1.022 470 E CA 0.605 56.944 56.400 -0.101 0.000 0.890 470 E CB -0.229 29.408 29.700 -0.105 0.000 0.918 470 E HN 0.363 nan 8.360 nan 0.000 0.496 471 V N 0.516 120.318 119.914 -0.186 0.000 2.295 471 V HA -0.212 3.908 4.120 0.000 0.000 0.246 471 V C 2.518 178.455 176.094 -0.262 0.000 1.049 471 V CA 1.750 63.862 62.300 -0.312 0.000 1.024 471 V CB -0.356 31.251 31.823 -0.360 0.000 0.648 471 V HN 0.524 nan 8.190 nan 0.000 0.447 472 L N 1.417 122.527 121.223 -0.187 0.000 2.012 472 L HA -0.178 4.162 4.340 0.000 0.000 0.210 472 L C 2.428 179.215 176.870 -0.138 0.000 1.073 472 L CA 2.737 57.474 54.840 -0.171 0.000 0.748 472 L CB -1.349 40.613 42.059 -0.162 0.000 0.891 472 L HN 0.547 nan 8.230 nan 0.000 0.431 473 D N -2.417 117.912 120.400 -0.117 0.000 2.117 473 D HA -0.219 4.421 4.640 0.000 0.000 0.197 473 D C 1.879 178.137 176.300 -0.070 0.000 0.987 473 D CA 1.358 55.306 54.000 -0.086 0.000 0.829 473 D CB -0.343 40.412 40.800 -0.075 0.000 0.961 473 D HN 0.462 nan 8.370 nan 0.000 0.460 474 Q N -0.071 119.671 119.800 -0.097 0.000 2.050 474 Q HA -0.066 4.274 4.340 0.000 0.000 0.202 474 Q C 2.805 178.826 176.000 0.036 0.000 0.980 474 Q CA 1.224 56.989 55.803 -0.063 0.000 0.840 474 Q CB -0.480 28.146 28.738 -0.186 0.000 0.898 474 Q HN 0.538 nan 8.270 nan 0.000 0.424 475 V N 1.262 121.173 119.914 -0.004 0.000 2.407 475 V HA -0.229 3.891 4.120 0.000 0.000 0.248 475 V C 2.394 178.535 176.094 0.080 0.000 1.055 475 V CA 1.964 64.316 62.300 0.087 0.000 1.049 475 V CB -0.553 31.308 31.823 0.063 0.000 0.662 475 V HN 0.307 nan 8.190 nan 0.000 0.455 476 E N -0.558 119.644 120.200 0.002 0.000 2.110 476 E HA -0.177 4.173 4.350 0.000 0.000 0.193 476 E C 2.250 178.866 176.600 0.027 0.000 0.988 476 E CA 1.044 57.441 56.400 -0.004 0.000 0.804 476 E CB -0.327 29.344 29.700 -0.048 0.000 0.745 476 E HN 0.659 nan 8.360 nan 0.000 0.458 477 R N -1.348 119.172 120.500 0.034 0.000 2.313 477 R HA 0.153 4.493 4.340 0.000 0.000 0.199 477 R C 1.586 177.929 176.300 0.072 0.000 0.958 477 R CA 0.624 56.750 56.100 0.044 0.000 1.047 477 R CB 0.549 30.869 30.300 0.033 0.000 0.955 477 R HN 0.395 nan 8.270 nan 0.000 0.481 478 G N -0.132 108.727 108.800 0.099 0.000 2.205 478 G HA2 -0.284 3.676 3.960 0.000 0.000 0.180 478 G HA3 -0.284 3.676 3.960 0.000 0.000 0.180 478 G C -0.288 174.678 174.900 0.110 0.000 1.004 478 G CA -0.524 44.636 45.100 0.100 0.000 0.670 478 G HN 0.351 nan 8.290 nan 0.000 0.496 479 Y N 3.270 123.596 120.300 0.043 0.000 2.526 479 Y HA 0.586 5.137 4.550 0.001 0.000 0.330 479 Y C 0.548 176.485 175.900 0.063 0.000 1.156 479 Y CA -0.026 58.102 58.100 0.047 0.000 1.419 479 Y CB 0.470 38.947 38.460 0.028 0.000 1.250 479 Y HN 0.151 nan 8.280 nan 0.000 0.540 480 R N 6.256 126.340 120.500 -0.694 0.000 2.750 480 R HA 0.355 4.695 4.340 0.000 0.000 0.281 480 R C -0.711 175.161 176.300 -0.712 0.000 0.972 480 R CA -1.180 54.627 56.100 -0.489 0.000 0.912 480 R CB 1.779 31.993 30.300 -0.143 0.000 1.187 480 R HN 0.851 nan 8.270 nan 0.000 0.464 481 M N 3.943 123.266 119.600 -0.462 0.000 2.249 481 M HA 0.105 4.585 4.480 0.000 0.000 0.340 481 M C -1.637 174.660 176.300 -0.005 0.000 1.166 481 M CA -0.774 54.374 55.300 -0.253 0.000 1.115 481 M CB 0.364 32.744 32.600 -0.367 0.000 1.606 481 M HN 0.202 nan 8.290 nan 0.000 0.448 482 P HA 0.069 nan 4.420 nan 0.000 0.277 482 P C -0.794 176.253 177.300 -0.422 0.000 1.271 482 P CA -0.701 62.295 63.100 -0.172 0.000 0.795 482 P CB 0.457 32.084 31.700 -0.122 0.000 1.101 483 C N 2.113 120.908 119.300 -0.842 0.000 2.657 483 C HA 0.228 4.688 4.460 0.000 0.000 0.404 483 C C -1.917 172.922 174.990 -0.253 0.000 1.369 483 C CA -1.092 57.488 59.018 -0.730 0.000 1.665 483 C CB -1.718 25.682 27.740 -0.568 0.000 2.453 483 C HN 0.396 nan 8.230 nan 0.000 0.599 484 P HA 0.196 nan 4.420 nan 0.000 0.268 484 P C -2.485 174.791 177.300 -0.041 0.000 1.208 484 P CA -0.598 62.466 63.100 -0.060 0.000 0.777 484 P CB -0.171 31.515 31.700 -0.023 0.000 0.875 485 P HA -0.030 nan 4.420 nan 0.000 0.264 485 P C 0.115 177.423 177.300 0.013 0.000 1.183 485 P CA 0.649 63.744 63.100 -0.009 0.000 0.763 485 P CB 0.037 31.732 31.700 -0.007 0.000 0.807 486 E N -1.811 118.405 120.200 0.026 0.000 3.916 486 E HA -0.253 4.097 4.350 0.000 0.000 0.331 486 E C -0.045 176.611 176.600 0.093 0.000 0.729 486 E CA 0.359 56.794 56.400 0.059 0.000 1.222 486 E CB -1.740 27.997 29.700 0.062 0.000 1.633 486 E HN 0.480 nan 8.360 nan 0.000 0.437 487 C N 1.929 121.268 119.300 0.065 0.000 2.415 487 C HA 0.358 4.818 4.460 0.000 0.000 0.369 487 C C -2.018 173.031 174.990 0.099 0.000 1.279 487 C CA -1.758 57.307 59.018 0.079 0.000 1.886 487 C CB -0.224 27.539 27.740 0.038 0.000 2.468 487 C HN 0.039 nan 8.230 nan 0.000 0.553 488 P HA 0.110 nan 4.420 nan 0.000 0.266 488 P C 0.825 178.211 177.300 0.143 0.000 1.195 488 P CA 0.360 63.558 63.100 0.163 0.000 0.768 488 P CB 0.478 32.322 31.700 0.240 0.000 0.838 489 E N 0.804 121.074 120.200 0.117 0.000 2.171 489 E HA -0.198 4.152 4.350 0.000 0.000 0.197 489 E C 2.042 178.725 176.600 0.138 0.000 0.997 489 E CA 1.869 58.341 56.400 0.120 0.000 0.810 489 E CB -1.084 28.668 29.700 0.086 0.000 0.738 489 E HN 0.759 nan 8.360 nan 0.000 0.467 490 S N 0.384 116.178 115.700 0.155 0.000 2.399 490 S HA -0.122 4.348 4.470 0.000 0.000 0.231 490 S C 1.966 176.717 174.600 0.251 0.000 1.022 490 S CA 1.321 59.644 58.200 0.205 0.000 0.983 490 S CB -0.310 63.027 63.200 0.229 0.000 0.803 490 S HN 0.299 nan 8.310 nan 0.000 0.480 491 L N 1.486 122.849 121.223 0.233 0.000 2.131 491 L HA 0.111 4.451 4.340 0.000 0.000 0.206 491 L C 2.486 179.348 176.870 -0.012 0.000 1.087 491 L CA 1.741 56.637 54.840 0.092 0.000 0.767 491 L CB -0.993 41.055 42.059 -0.018 0.000 0.917 491 L HN 0.500 nan 8.230 nan 0.000 0.441 492 H N -0.855 118.177 119.070 -0.063 0.000 2.387 492 H HA -0.149 4.407 4.556 -0.000 0.000 0.299 492 H C 1.307 176.530 175.328 -0.176 0.000 1.090 492 H CA 1.611 57.587 56.048 -0.121 0.000 1.332 492 H CB 0.329 30.057 29.762 -0.057 0.000 1.386 492 H HN 0.360 nan 8.280 nan 0.000 0.516 493 D N 0.752 121.049 120.400 -0.171 0.000 2.144 493 D HA -0.142 4.498 4.640 0.000 0.000 0.199 493 D C 2.356 178.448 176.300 -0.346 0.000 0.984 493 D CA 0.476 54.333 54.000 -0.239 0.000 0.834 493 D CB -0.311 40.433 40.800 -0.093 0.000 0.955 493 D HN 0.311 nan 8.370 nan 0.000 0.465 494 L N 0.211 121.229 121.223 -0.343 0.000 2.017 494 L HA -0.106 4.234 4.340 0.000 0.000 0.208 494 L C 2.294 178.832 176.870 -0.553 0.000 1.073 494 L CA 1.378 55.951 54.840 -0.445 0.000 0.745 494 L CB -0.327 41.458 42.059 -0.457 0.000 0.894 494 L HN -0.025 nan 8.230 nan 0.000 0.432 495 M N -1.986 117.208 119.600 -0.676 0.000 2.108 495 M HA -0.305 4.175 4.480 0.000 0.000 0.261 495 M C 2.391 177.741 176.300 -1.583 0.000 1.066 495 M CA 1.942 56.525 55.300 -1.195 0.000 1.107 495 M CB -0.806 31.067 32.600 -1.211 0.000 1.356 495 M HN 0.369 nan 8.290 nan 0.000 0.406 496 C N 0.125 118.806 119.300 -1.032 0.000 2.435 496 C HA -0.125 4.336 4.460 0.000 0.000 0.279 496 C C 2.662 177.386 174.990 -0.443 0.000 1.321 496 C CA 0.766 59.408 59.018 -0.626 0.000 1.752 496 C CB -1.071 26.404 27.740 -0.440 0.000 1.959 496 C HN 0.564 nan 8.230 nan 0.000 0.500 497 Q N -0.730 118.803 119.800 -0.445 0.000 2.124 497 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 497 Q C 2.279 178.086 176.000 -0.321 0.000 0.977 497 Q CA 1.718 57.326 55.803 -0.325 0.000 0.850 497 Q CB -0.279 28.268 28.738 -0.318 0.000 0.901 497 Q HN 0.699 nan 8.270 nan 0.000 0.429 498 C N -0.545 118.459 119.300 -0.493 0.000 2.432 498 C HA -0.107 4.353 4.460 0.000 0.000 0.280 498 C C 1.167 175.981 174.990 -0.294 0.000 1.353 498 C CA 0.103 58.868 59.018 -0.421 0.000 1.766 498 C CB -0.752 26.653 27.740 -0.558 0.000 1.924 498 C HN 0.622 nan 8.230 nan 0.000 0.509 499 W N 1.228 122.271 121.300 -0.427 0.000 3.194 499 W HA 0.346 5.007 4.660 0.000 0.000 0.408 499 W C 0.723 177.139 176.519 -0.172 0.000 1.072 499 W CA -1.002 55.903 57.345 -0.733 0.000 1.953 499 W CB -1.104 27.762 29.460 -0.991 0.000 1.091 499 W HN 0.304 nan 8.180 nan 0.000 0.699 500 R N 1.263 121.843 120.500 0.133 0.000 2.623 500 R HA -0.002 4.338 4.340 0.000 0.000 0.271 500 R C 1.750 178.211 176.300 0.269 0.000 1.043 500 R CA 0.171 56.357 56.100 0.143 0.000 1.083 500 R CB 1.023 31.348 30.300 0.041 0.000 0.974 500 R HN -0.004 nan 8.270 nan 0.000 0.436 501 K N 1.769 122.293 120.400 0.208 0.000 2.063 501 K HA -0.142 4.178 4.320 0.000 0.000 0.208 501 K C -0.049 176.623 176.600 0.121 0.000 1.048 501 K CA 1.388 57.786 56.287 0.185 0.000 0.928 501 K CB 0.270 32.838 32.500 0.114 0.000 0.713 501 K HN 0.417 nan 8.250 nan 0.000 0.442 502 E N 0.830 121.079 120.200 0.082 0.000 2.152 502 E HA 0.056 4.406 4.350 0.000 0.000 0.285 502 E C -1.988 174.643 176.600 0.051 0.000 1.043 502 E CA -2.255 54.173 56.400 0.046 0.000 0.839 502 E CB 1.416 31.127 29.700 0.020 0.000 1.069 502 E HN 0.145 nan 8.360 nan 0.000 0.399 503 P HA -0.219 nan 4.420 nan 0.000 0.216 503 P C 1.225 178.537 177.300 0.020 0.000 1.150 503 P CA 1.259 64.388 63.100 0.048 0.000 0.837 503 P CB 0.279 31.995 31.700 0.027 0.000 0.786 504 E N 0.916 121.117 120.200 0.002 0.000 2.265 504 E HA -0.219 4.131 4.350 0.000 0.000 0.196 504 E C 1.202 177.783 176.600 -0.033 0.000 0.996 504 E CA 1.325 57.716 56.400 -0.015 0.000 0.832 504 E CB -0.905 28.785 29.700 -0.016 0.000 0.756 504 E HN 0.388 nan 8.360 nan 0.000 0.491 505 E N 0.591 120.773 120.200 -0.029 0.000 2.489 505 E HA 0.073 4.423 4.350 0.000 0.000 0.193 505 E C 0.246 176.797 176.600 -0.082 0.000 1.057 505 E CA -0.214 56.153 56.400 -0.054 0.000 0.866 505 E CB 0.201 29.878 29.700 -0.038 0.000 0.916 505 E HN 0.182 nan 8.360 nan 0.000 0.500 506 R N 2.008 122.470 120.500 -0.063 0.000 2.539 506 R HA 0.160 4.500 4.340 0.000 0.000 0.275 506 R C -2.222 173.982 176.300 -0.161 0.000 1.077 506 R CA -1.692 54.349 56.100 -0.099 0.000 1.097 506 R CB -0.004 30.273 30.300 -0.038 0.000 1.018 506 R HN -0.048 nan 8.270 nan 0.000 0.483 507 P HA -0.002 nan 4.420 nan 0.000 0.272 507 P C -0.359 176.813 177.300 -0.213 0.000 1.240 507 P CA -0.323 62.626 63.100 -0.252 0.000 0.791 507 P CB 0.435 31.981 31.700 -0.255 0.000 0.978 508 T N -2.454 112.022 114.554 -0.130 0.000 2.899 508 T HA 0.278 4.628 4.350 0.000 0.000 0.284 508 T C 0.962 175.595 174.700 -0.112 0.000 1.004 508 T CA -0.270 61.771 62.100 -0.098 0.000 1.043 508 T CB -0.005 68.872 68.868 0.015 0.000 1.013 508 T HN 0.077 nan 8.240 nan 0.000 0.518 509 F N 0.046 119.970 119.950 -0.043 0.000 2.293 509 F HA 0.079 4.606 4.527 0.001 0.000 0.300 509 F C 2.570 178.335 175.800 -0.058 0.000 1.086 509 F CA 1.187 59.115 58.000 -0.120 0.000 1.375 509 F CB -0.511 38.397 39.000 -0.153 0.000 1.045 509 F HN 0.830 nan 8.300 nan 0.000 0.516 510 E N -0.479 119.821 120.200 0.166 0.000 2.058 510 E HA -0.317 4.033 4.350 0.000 0.000 0.194 510 E C 2.205 178.875 176.600 0.116 0.000 0.997 510 E CA 1.587 58.060 56.400 0.121 0.000 0.801 510 E CB -0.425 29.341 29.700 0.109 0.000 0.746 510 E HN 0.524 nan 8.360 nan 0.000 0.450 511 Y N 0.915 121.223 120.300 0.014 0.000 2.200 511 Y HA -0.165 4.385 4.550 -0.000 0.000 0.290 511 Y C 1.973 177.897 175.900 0.040 0.000 1.137 511 Y CA 1.572 59.681 58.100 0.016 0.000 1.163 511 Y CB -0.165 38.275 38.460 -0.034 0.000 0.988 511 Y HN 0.025 nan 8.280 nan 0.000 0.518 512 L N 0.252 121.509 121.223 0.056 0.000 2.046 512 L HA -0.266 4.074 4.340 0.000 0.000 0.208 512 L C 2.724 179.603 176.870 0.015 0.000 1.077 512 L CA 1.938 56.774 54.840 -0.006 0.000 0.747 512 L CB -0.710 41.291 42.059 -0.097 0.000 0.896 512 L HN 0.344 nan 8.230 nan 0.000 0.432 513 Q N 0.139 119.949 119.800 0.017 0.000 2.050 513 Q HA -0.245 4.095 4.340 0.000 0.000 0.202 513 Q C 2.286 178.297 176.000 0.017 0.000 0.980 513 Q CA 1.923 57.747 55.803 0.035 0.000 0.840 513 Q CB -0.093 28.669 28.738 0.041 0.000 0.898 513 Q HN 0.503 nan 8.270 nan 0.000 0.424 514 A N 0.378 123.183 122.820 -0.025 0.000 1.877 514 A HA -0.195 4.126 4.320 0.000 0.000 0.216 514 A C 1.890 179.425 177.584 -0.082 0.000 1.186 514 A CA 1.342 53.347 52.037 -0.053 0.000 0.620 514 A CB -1.092 17.865 19.000 -0.072 0.000 0.822 514 A HN 0.625 nan 8.150 nan 0.000 0.443 515 F N 0.470 120.228 119.950 -0.320 0.000 2.095 515 F HA -0.186 4.340 4.527 -0.002 0.000 0.298 515 F C 1.923 177.672 175.800 -0.086 0.000 1.104 515 F CA 1.994 59.827 58.000 -0.279 0.000 1.232 515 F CB -0.173 38.565 39.000 -0.436 0.000 0.987 515 F HN 0.149 nan 8.300 nan 0.000 0.475 516 L N -0.278 121.008 121.223 0.106 0.000 2.072 516 L HA -0.139 4.201 4.340 0.000 0.000 0.205 516 L C 2.358 179.231 176.870 0.005 0.000 1.079 516 L CA 1.312 56.180 54.840 0.046 0.000 0.752 516 L CB -0.727 41.404 42.059 0.119 0.000 0.906 516 L HN 0.111 nan 8.230 nan 0.000 0.436 517 E N 0.132 120.341 120.200 0.015 0.000 2.118 517 E HA -0.223 4.127 4.350 0.000 0.000 0.195 517 E C 0.954 177.559 176.600 0.008 0.000 0.992 517 E CA 1.333 57.748 56.400 0.026 0.000 0.804 517 E CB 0.055 29.767 29.700 0.020 0.000 0.741 517 E HN 0.433 nan 8.360 nan 0.000 0.458 518 D N -0.965 119.396 120.400 -0.065 0.000 2.340 518 D HA -0.037 4.603 4.640 0.000 0.000 0.217 518 D C 0.987 177.176 176.300 -0.186 0.000 1.081 518 D CA 0.000 53.939 54.000 -0.102 0.000 0.842 518 D CB -0.045 40.675 40.800 -0.134 0.000 0.934 518 D HN 0.176 nan 8.370 nan 0.000 0.511 519 Y N 0.468 120.532 120.300 -0.394 0.000 2.114 519 Y HA -0.267 4.283 4.550 0.001 0.000 0.282 519 Y C 1.333 176.876 175.900 -0.595 0.000 1.165 519 Y CA 1.661 59.363 58.100 -0.664 0.000 1.148 519 Y CB -0.278 37.700 38.460 -0.804 0.000 0.972 519 Y HN -0.092 nan 8.280 nan 0.000 0.504 520 F N -0.941 118.929 119.950 -0.132 0.000 2.797 520 F HA 0.029 4.557 4.527 0.001 0.000 0.302 520 F C 2.158 177.880 175.800 -0.129 0.000 1.130 520 F CA 1.036 58.946 58.000 -0.150 0.000 1.387 520 F CB -0.383 38.592 39.000 -0.043 0.000 1.107 520 F HN 0.116 nan 8.300 nan 0.000 0.577 521 T N -5.465 109.074 114.554 -0.024 0.000 3.071 521 T HA 0.039 4.389 4.350 0.000 0.000 0.239 521 T C 1.982 176.614 174.700 -0.113 0.000 0.997 521 T CA 0.759 62.834 62.100 -0.041 0.000 1.134 521 T CB -0.357 68.502 68.868 -0.015 0.000 0.928 521 T HN -0.021 nan 8.240 nan 0.000 0.453 522 S N 1.076 116.664 115.700 -0.186 0.000 2.446 522 S HA 0.103 4.573 4.470 0.000 0.000 0.225 522 S C 1.842 176.288 174.600 -0.257 0.000 1.016 522 S CA 1.071 59.154 58.200 -0.195 0.000 0.943 522 S CB -0.148 62.931 63.200 -0.202 0.000 0.786 522 S HN 0.649 nan 8.310 nan 0.000 0.508 523 T N 0.353 114.647 114.554 -0.433 0.000 3.075 523 T HA 0.197 4.548 4.350 0.000 0.000 0.251 523 T C 0.183 174.589 174.700 -0.489 0.000 0.979 523 T CA 0.131 61.930 62.100 -0.503 0.000 1.033 523 T CB 0.325 68.703 68.868 -0.817 0.000 1.104 523 T HN 0.037 nan 8.240 nan 0.000 0.473 524 E N 1.809 121.634 120.200 -0.625 0.000 3.898 524 E HA 0.217 4.567 4.350 0.000 0.000 0.219 524 E C -2.143 174.409 176.600 -0.081 0.000 1.207 524 E CA -1.518 54.674 56.400 -0.347 0.000 1.240 524 E CB 1.297 30.730 29.700 -0.445 0.000 1.239 524 E HN 0.303 nan 8.360 nan 0.000 0.422 525 P HA -0.092 nan 4.420 nan 0.000 0.226 525 P C 0.694 178.040 177.300 0.076 0.000 1.153 525 P CA 0.822 63.939 63.100 0.027 0.000 0.777 525 P CB 0.576 32.269 31.700 -0.012 0.000 0.794 526 Q N -1.182 118.662 119.800 0.072 0.000 2.280 526 Q HA 0.054 4.394 4.340 0.000 0.000 0.201 526 Q C 0.332 176.396 176.000 0.107 0.000 0.890 526 Q CA -0.650 55.194 55.803 0.069 0.000 0.947 526 Q CB -0.743 28.013 28.738 0.031 0.000 1.081 526 Q HN 0.396 nan 8.270 nan 0.000 0.502 527 Y N 2.605 122.955 120.300 0.085 0.000 2.712 527 Y HA -0.021 4.529 4.550 -0.001 0.000 0.333 527 Y C -0.252 175.698 175.900 0.083 0.000 1.225 527 Y CA 0.472 58.651 58.100 0.131 0.000 1.499 527 Y CB 0.540 39.189 38.460 0.314 0.000 1.288 527 Y HN -0.064 nan 8.280 nan 0.000 0.575 528 Q N 7.760 127.068 119.800 -0.821 0.000 2.323 528 Q HA 0.359 4.699 4.340 0.000 0.000 0.271 528 Q C -2.602 172.810 176.000 -0.979 0.000 1.048 528 Q CA -2.173 53.181 55.803 -0.748 0.000 0.792 528 Q CB 1.755 30.309 28.738 -0.306 0.000 1.280 528 Q HN 0.586 nan 8.270 nan 0.000 0.441 529 P HA 0.182 nan 4.420 nan 0.000 0.271 529 P C 0.019 177.237 177.300 -0.136 0.000 1.218 529 P CA 0.063 63.007 63.100 -0.260 0.000 0.780 529 P CB 0.784 32.483 31.700 -0.000 0.000 0.901 530 G N 0.966 109.743 108.800 -0.038 0.000 2.890 530 G HA2 0.159 4.119 3.960 0.000 0.000 0.189 530 G HA3 0.159 4.119 3.960 0.000 0.000 0.189 530 G C 0.395 175.293 174.900 -0.004 0.000 1.342 530 G CA -0.363 44.723 45.100 -0.023 0.000 1.026 530 G HN 0.450 nan 8.290 nan 0.000 0.579 531 E N -0.242 119.953 120.200 -0.008 0.000 2.371 531 E HA 0.008 4.358 4.350 0.000 0.000 0.194 531 E C 1.403 177.993 176.600 -0.018 0.000 1.012 531 E CA 0.363 56.751 56.400 -0.020 0.000 0.860 531 E CB 0.244 29.927 29.700 -0.028 0.000 0.811 531 E HN 0.314 nan 8.360 nan 0.000 0.502 532 N N -0.623 118.081 118.700 0.007 0.000 2.612 532 N HA 0.160 4.900 4.740 0.000 0.000 0.224 532 N C 0.561 176.099 175.510 0.047 0.000 1.051 532 N CA 0.363 53.419 53.050 0.011 0.000 0.889 532 N CB 1.234 39.725 38.487 0.007 0.000 1.449 532 N HN -0.023 nan 8.380 nan 0.000 0.442 533 L N 0.000 121.275 121.223 0.086 0.000 2.949 533 L HA 0.000 4.340 4.340 0.000 0.000 0.249 533 L CA 0.000 54.931 54.840 0.152 0.000 0.813 533 L CB 0.000 42.147 42.059 0.146 0.000 0.961 533 L HN 0.000 nan 8.230 nan 0.000 0.502