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 1fmk_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 VADFGLARXX XXXXXXXXXX XXFPIKWTAP DATA SEQUENCE EAALYGRFTI KSDVWSFGIL LTELTTKGRV PYPGMVNREV LDQVERGYRM DATA SEQUENCE PCPPECPESL HDLMCQCWRK EPEERPTFEY LQAFLEDYFT STEPQXQPGE 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 0.000 176.285 176.300 -0.025 0.000 1.140 82 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 82 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 83 V N 2.068 121.973 119.914 -0.015 0.000 2.509 83 V HA 0.059 4.188 4.120 0.014 0.000 0.297 83 V C 0.115 176.200 176.094 -0.015 0.000 1.014 83 V CA 0.559 62.857 62.300 -0.003 0.000 1.127 83 V CB 0.140 31.973 31.823 0.016 0.000 0.925 83 V HN 0.694 nan 8.190 nan 0.000 0.480 84 T N 4.523 119.072 114.554 -0.008 0.000 2.817 84 T HA 0.225 4.583 4.350 0.014 0.000 0.293 84 T C 0.443 175.121 174.700 -0.036 0.000 0.964 84 T CA -0.241 61.809 62.100 -0.083 0.000 1.085 84 T CB 0.582 69.354 68.868 -0.160 0.000 0.921 84 T HN 0.780 nan 8.240 nan 0.000 0.502 85 T N 4.610 119.087 114.554 -0.128 0.000 2.749 85 T HA 0.413 4.772 4.350 0.014 0.000 0.295 85 T C -0.301 174.292 174.700 -0.179 0.000 0.936 85 T CA -0.184 61.875 62.100 -0.069 0.000 1.060 85 T CB -0.198 68.627 68.868 -0.071 0.000 0.904 85 T HN 0.306 nan 8.240 nan 0.000 0.500 86 F N 1.782 121.696 119.950 -0.061 0.000 2.470 86 F HA 0.578 5.113 4.527 0.015 0.000 0.329 86 F C 0.152 175.902 175.800 -0.083 0.000 1.072 86 F CA -1.012 56.954 58.000 -0.057 0.000 0.989 86 F CB 1.441 40.425 39.000 -0.027 0.000 1.193 86 F HN 0.180 nan 8.300 nan 0.000 0.481 87 V N 2.332 122.302 119.914 0.094 0.000 2.417 87 V HA 0.600 4.728 4.120 0.014 0.000 0.291 87 V C -0.054 176.027 176.094 -0.022 0.000 1.024 87 V CA -1.258 61.044 62.300 0.003 0.000 0.861 87 V CB 1.261 33.058 31.823 -0.043 0.000 0.985 87 V HN 0.888 nan 8.190 nan 0.000 0.436 88 A N 4.886 127.668 122.820 -0.064 0.000 2.492 88 A HA 0.442 4.771 4.320 0.014 0.000 0.254 88 A C 0.867 178.407 177.584 -0.073 0.000 1.091 88 A CA -0.038 51.971 52.037 -0.046 0.000 0.768 88 A CB 0.006 19.058 19.000 0.087 0.000 1.028 88 A HN 0.926 nan 8.150 nan 0.000 0.498 89 L N 1.568 122.654 121.223 -0.228 0.000 2.375 89 L HA 0.132 4.481 4.340 0.014 0.000 0.215 89 L C -0.315 176.009 176.870 -0.911 0.000 1.108 89 L CA 0.519 54.978 54.840 -0.635 0.000 0.830 89 L CB -0.423 41.083 42.059 -0.920 0.000 0.959 89 L HN 0.774 nan 8.230 nan 0.000 0.457 90 Y N -2.076 118.270 120.300 0.077 0.000 2.644 90 Y HA 0.361 4.921 4.550 0.017 0.000 0.338 90 Y C -0.191 175.870 175.900 0.270 0.000 1.119 90 Y CA -1.907 56.232 58.100 0.065 0.000 1.060 90 Y CB 0.477 38.822 38.460 -0.192 0.000 1.294 90 Y HN -0.194 nan 8.280 nan 0.000 0.472 91 D N 0.517 121.114 120.400 0.328 0.000 2.382 91 D HA 0.077 4.726 4.640 0.014 0.000 0.240 91 D C -1.296 175.116 176.300 0.187 0.000 1.146 91 D CA 0.699 54.821 54.000 0.204 0.000 0.897 91 D CB 1.114 41.981 40.800 0.113 0.000 1.197 91 D HN 0.562 nan 8.370 nan 0.000 0.432 92 Y N 0.346 120.451 120.300 -0.325 0.000 2.358 92 Y HA 0.136 4.694 4.550 0.013 0.000 0.324 92 Y C -1.136 174.545 175.900 -0.364 0.000 1.123 92 Y CA -0.762 57.069 58.100 -0.448 0.000 1.067 92 Y CB 1.146 38.945 38.460 -1.102 0.000 1.230 92 Y HN 0.239 nan 8.280 nan 0.000 0.429 93 E N 3.451 123.150 120.200 -0.835 0.000 2.249 93 E HA 0.334 4.693 4.350 0.014 0.000 0.280 93 E C -0.380 175.783 176.600 -0.728 0.000 1.016 93 E CA -0.962 55.094 56.400 -0.573 0.000 0.830 93 E CB 1.721 31.232 29.700 -0.316 0.000 1.081 93 E HN 0.532 nan 8.360 nan 0.000 0.395 94 S N 1.711 117.221 115.700 -0.316 0.000 2.558 94 S HA -0.048 4.431 4.470 0.014 0.000 0.293 94 S C 0.692 175.229 174.600 -0.106 0.000 1.292 94 S CA 0.310 58.448 58.200 -0.104 0.000 1.063 94 S CB 0.342 63.536 63.200 -0.010 0.000 0.831 94 S HN 0.569 nan 8.310 nan 0.000 0.499 95 R N 0.966 121.463 120.500 -0.005 0.000 2.383 95 R HA 0.156 4.505 4.340 0.014 0.000 0.205 95 R C 0.779 177.023 176.300 -0.093 0.000 0.875 95 R CA 0.683 56.778 56.100 -0.009 0.000 1.039 95 R CB 0.367 30.776 30.300 0.183 0.000 1.267 95 R HN 0.794 nan 8.270 nan 0.000 0.635 96 T N -2.442 112.097 114.554 -0.025 0.000 2.718 96 T HA 0.282 4.641 4.350 0.014 0.000 0.267 96 T C 0.697 175.380 174.700 -0.028 0.000 0.957 96 T CA -0.764 61.294 62.100 -0.071 0.000 1.025 96 T CB 1.698 70.560 68.868 -0.010 0.000 1.355 96 T HN -0.070 nan 8.240 nan 0.000 0.572 97 E N 0.185 120.371 120.200 -0.024 0.000 2.371 97 E HA 0.052 4.411 4.350 0.014 0.000 0.194 97 E C 1.211 177.829 176.600 0.030 0.000 1.012 97 E CA 1.051 57.448 56.400 -0.005 0.000 0.860 97 E CB 0.056 29.746 29.700 -0.016 0.000 0.811 97 E HN 0.830 nan 8.360 nan 0.000 0.502 98 T N -1.115 113.478 114.554 0.065 0.000 3.091 98 T HA 0.033 4.392 4.350 0.014 0.000 0.277 98 T C -0.010 174.782 174.700 0.153 0.000 0.996 98 T CA -0.540 61.615 62.100 0.091 0.000 0.897 98 T CB 0.050 69.004 68.868 0.143 0.000 1.109 98 T HN -0.008 nan 8.240 nan 0.000 0.534 99 D N 1.459 121.971 120.400 0.187 0.000 2.437 99 D HA 0.561 5.209 4.640 0.014 0.000 0.259 99 D C -0.557 175.902 176.300 0.265 0.000 1.118 99 D CA -1.149 53.023 54.000 0.288 0.000 1.017 99 D CB 1.163 42.179 40.800 0.360 0.000 1.120 99 D HN 0.181 nan 8.370 nan 0.000 0.541 100 L N -0.038 121.406 121.223 0.369 0.000 2.372 100 L HA 0.418 4.766 4.340 0.014 0.000 0.274 100 L C -0.822 176.330 176.870 0.471 0.000 0.988 100 L CA -0.345 54.701 54.840 0.343 0.000 0.833 100 L CB 1.684 43.924 42.059 0.302 0.000 1.236 100 L HN 0.384 nan 8.230 nan 0.000 0.410 101 S N 5.009 120.883 115.700 0.291 0.000 2.558 101 S HA 0.548 5.027 4.470 0.014 0.000 0.288 101 S C -0.528 174.262 174.600 0.318 0.000 1.318 101 S CA 0.279 58.584 58.200 0.175 0.000 1.056 101 S CB -0.156 63.084 63.200 0.067 0.000 0.853 101 S HN 0.531 nan 8.310 nan 0.000 0.505 102 F N -0.624 119.458 119.950 0.220 0.000 2.693 102 F HA 0.765 5.300 4.527 0.015 0.000 0.309 102 F C -1.161 174.739 175.800 0.167 0.000 1.129 102 F CA -1.663 56.439 58.000 0.170 0.000 0.948 102 F CB 1.065 40.166 39.000 0.168 0.000 1.315 102 F HN 0.360 nan 8.300 nan 0.000 0.447 103 K N 0.481 121.097 120.400 0.360 0.000 2.208 103 K HA 0.434 4.763 4.320 0.014 0.000 0.247 103 K C -0.870 175.900 176.600 0.283 0.000 0.953 103 K CA -1.147 55.288 56.287 0.247 0.000 0.837 103 K CB 1.764 34.350 32.500 0.144 0.000 1.131 103 K HN 0.728 nan 8.250 nan 0.000 0.431 104 K N 0.834 121.362 120.400 0.214 0.000 2.543 104 K HA -0.080 4.249 4.320 0.014 0.000 0.279 104 K C 0.600 177.251 176.600 0.085 0.000 1.001 104 K CA 1.765 58.134 56.287 0.137 0.000 1.088 104 K CB -0.402 32.141 32.500 0.072 0.000 0.863 104 K HN 0.898 nan 8.250 nan 0.000 0.488 105 G N 2.770 111.596 108.800 0.044 0.000 2.217 105 G HA2 -0.310 3.659 3.960 0.014 0.000 0.246 105 G HA3 -0.310 3.659 3.960 0.014 0.000 0.246 105 G C 0.031 174.947 174.900 0.026 0.000 0.990 105 G CA 0.370 45.480 45.100 0.016 0.000 0.627 105 G HN 0.723 nan 8.290 nan 0.000 0.522 106 E N 1.067 121.305 120.200 0.062 0.000 2.384 106 E HA 0.376 4.735 4.350 0.014 0.000 0.266 106 E C 0.637 177.234 176.600 -0.004 0.000 1.012 106 E CA -0.342 56.087 56.400 0.049 0.000 0.901 106 E CB 0.284 30.052 29.700 0.114 0.000 0.967 106 E HN 0.410 nan 8.360 nan 0.000 0.435 107 R N 4.144 124.637 120.500 -0.012 0.000 2.312 107 R HA 0.432 4.781 4.340 0.014 0.000 0.311 107 R C -0.650 175.632 176.300 -0.031 0.000 1.004 107 R CA -0.510 55.578 56.100 -0.020 0.000 0.902 107 R CB 0.752 31.039 30.300 -0.022 0.000 1.073 107 R HN 0.459 nan 8.270 nan 0.000 0.457 108 L N 2.638 123.857 121.223 -0.005 0.000 2.408 108 L HA 0.336 4.685 4.340 0.014 0.000 0.268 108 L C -0.274 176.641 176.870 0.075 0.000 0.986 108 L CA -1.115 53.721 54.840 -0.007 0.000 0.820 108 L CB 2.160 44.179 42.059 -0.067 0.000 1.303 108 L HN 0.310 nan 8.230 nan 0.000 0.411 109 Q N 4.088 123.923 119.800 0.059 0.000 2.267 109 Q HA 0.582 4.931 4.340 0.014 0.000 0.255 109 Q C -0.799 175.267 176.000 0.111 0.000 0.923 109 Q CA 0.030 55.895 55.803 0.103 0.000 0.925 109 Q CB 2.446 31.253 28.738 0.115 0.000 1.195 109 Q HN 0.509 nan 8.270 nan 0.000 0.417 110 I N 1.968 122.610 120.570 0.121 0.000 2.512 110 I HA 0.149 4.327 4.170 0.014 0.000 0.287 110 I C 0.901 177.011 176.117 -0.012 0.000 1.069 110 I CA -0.441 60.870 61.300 0.018 0.000 1.056 110 I CB 2.019 39.937 38.000 -0.136 0.000 1.229 110 I HN 0.298 nan 8.210 nan 0.000 0.429 111 V N 4.089 123.977 119.914 -0.043 0.000 2.302 111 V HA -0.006 4.123 4.120 0.014 0.000 0.243 111 V C 0.746 176.781 176.094 -0.099 0.000 1.036 111 V CA 1.342 63.613 62.300 -0.048 0.000 1.020 111 V CB -0.266 31.540 31.823 -0.029 0.000 0.657 111 V HN 0.669 nan 8.190 nan 0.000 0.453 112 N N 1.877 120.489 118.700 -0.146 0.000 2.558 112 N HA 0.186 4.934 4.740 0.014 0.000 0.242 112 N C -0.133 175.106 175.510 -0.451 0.000 0.979 112 N CA -0.078 52.856 53.050 -0.193 0.000 0.931 112 N CB 0.421 38.853 38.487 -0.092 0.000 1.122 112 N HN 0.681 nan 8.380 nan 0.000 0.508 113 N N -0.261 118.120 118.700 -0.532 0.000 2.575 113 N HA 0.018 4.766 4.740 0.014 0.000 0.275 113 N C -0.064 175.205 175.510 -0.403 0.000 1.202 113 N CA -0.490 51.938 53.050 -1.036 0.000 0.945 113 N CB 0.412 38.429 38.487 -0.784 0.000 1.247 113 N HN 0.032 nan 8.380 nan 0.000 0.510 114 T N 1.141 115.598 114.554 -0.162 0.000 2.926 114 T HA -0.056 4.303 4.350 0.014 0.000 0.307 114 T C 0.163 175.048 174.700 0.308 0.000 1.059 114 T CA -0.218 61.929 62.100 0.078 0.000 1.122 114 T CB 0.378 69.281 68.868 0.057 0.000 0.972 114 T HN 0.253 nan 8.240 nan 0.000 0.545 115 E N 2.189 122.536 120.200 0.245 0.000 2.820 115 E HA 0.287 4.645 4.350 0.014 0.000 0.251 115 E C 0.447 177.171 176.600 0.205 0.000 0.944 115 E CA 0.547 57.085 56.400 0.231 0.000 0.955 115 E CB -0.016 29.758 29.700 0.123 0.000 0.904 115 E HN 0.848 nan 8.360 nan 0.000 0.513 116 G N 2.306 111.198 108.800 0.153 0.000 2.356 116 G HA2 0.125 4.093 3.960 0.014 0.000 0.294 116 G HA3 0.125 4.093 3.960 0.014 0.000 0.294 116 G C -0.361 174.407 174.900 -0.221 0.000 1.423 116 G CA -0.628 44.500 45.100 0.047 0.000 0.806 116 G HN 0.277 nan 8.290 nan 0.000 0.527 117 D N -1.043 119.239 120.400 -0.197 0.000 2.355 117 D HA 0.133 4.782 4.640 0.014 0.000 0.206 117 D C -0.382 175.488 176.300 -0.716 0.000 1.010 117 D CA 0.882 54.643 54.000 -0.399 0.000 0.875 117 D CB 0.524 41.215 40.800 -0.183 0.000 0.966 117 D HN 0.314 nan 8.370 nan 0.000 0.512 118 W N 0.100 121.229 121.300 -0.286 0.000 2.839 118 W HA 0.338 5.005 4.660 0.012 0.000 0.334 118 W C -0.719 175.824 176.519 0.039 0.000 1.064 118 W CA -0.921 56.307 57.345 -0.195 0.000 1.236 118 W CB 1.209 30.561 29.460 -0.181 0.000 1.405 118 W HN -0.261 nan 8.180 nan 0.000 0.478 119 W N 3.644 125.041 121.300 0.161 0.000 2.706 119 W HA 0.529 5.199 4.660 0.017 0.000 0.346 119 W C -0.822 175.862 176.519 0.274 0.000 1.071 119 W CA -1.833 55.589 57.345 0.129 0.000 1.206 119 W CB 1.235 30.643 29.460 -0.088 0.000 1.413 119 W HN 0.001 nan 8.180 nan 0.000 0.542 120 L N 2.998 124.486 121.223 0.442 0.000 2.281 120 L HA 0.637 4.986 4.340 0.014 0.000 0.285 120 L C -0.038 176.893 176.870 0.101 0.000 1.074 120 L CA 0.107 55.065 54.840 0.197 0.000 0.817 120 L CB 0.032 42.145 42.059 0.090 0.000 1.168 120 L HN 0.389 nan 8.230 nan 0.000 0.434 121 A N 4.700 127.569 122.820 0.081 0.000 2.384 121 A HA 0.562 4.891 4.320 0.014 0.000 0.312 121 A C -1.368 176.291 177.584 0.125 0.000 1.113 121 A CA -0.548 51.537 52.037 0.080 0.000 0.779 121 A CB 0.930 19.962 19.000 0.054 0.000 1.307 121 A HN 0.860 nan 8.150 nan 0.000 0.436 122 H N 1.084 120.160 119.070 0.010 0.000 2.658 122 H HA 0.504 5.069 4.556 0.014 0.000 0.337 122 H C -0.924 174.418 175.328 0.024 0.000 1.009 122 H CA -0.200 55.856 56.048 0.014 0.000 1.231 122 H CB 1.483 31.249 29.762 0.006 0.000 1.508 122 H HN 0.657 nan 8.280 nan 0.000 0.517 123 S N 4.925 120.525 115.700 -0.167 0.000 2.499 123 S HA 0.141 4.620 4.470 0.014 0.000 0.275 123 S C 1.177 175.518 174.600 -0.432 0.000 1.257 123 S CA -0.718 57.355 58.200 -0.211 0.000 1.050 123 S CB 0.364 63.540 63.200 -0.040 0.000 0.937 123 S HN 0.712 nan 8.310 nan 0.000 0.490 124 L N 4.398 125.433 121.223 -0.314 0.000 2.599 124 L HA 0.060 4.409 4.340 0.014 0.000 0.230 124 L C 1.904 178.709 176.870 -0.109 0.000 1.141 124 L CA 0.140 54.836 54.840 -0.240 0.000 0.877 124 L CB -0.251 41.722 42.059 -0.143 0.000 1.009 124 L HN 0.630 nan 8.230 nan 0.000 0.447 125 S N -1.226 114.428 115.700 -0.076 0.000 2.412 125 S HA -0.072 4.407 4.470 0.014 0.000 0.223 125 S C 1.936 176.531 174.600 -0.008 0.000 1.048 125 S CA 1.148 59.334 58.200 -0.023 0.000 0.954 125 S CB -0.081 63.121 63.200 0.004 0.000 0.840 125 S HN 0.535 nan 8.310 nan 0.000 0.503 126 T N -2.155 112.396 114.554 -0.005 0.000 2.990 126 T HA 0.472 4.831 4.350 0.014 0.000 0.250 126 T C 1.622 176.340 174.700 0.030 0.000 1.041 126 T CA 0.866 62.980 62.100 0.023 0.000 1.010 126 T CB 0.205 69.102 68.868 0.049 0.000 1.003 126 T HN 0.679 nan 8.240 nan 0.000 0.499 127 G N 1.348 110.149 108.800 0.002 0.000 2.179 127 G HA2 -0.239 3.729 3.960 0.014 0.000 0.260 127 G HA3 -0.239 3.729 3.960 0.014 0.000 0.260 127 G C 0.064 175.067 174.900 0.171 0.000 0.977 127 G CA 0.155 45.306 45.100 0.084 0.000 0.641 127 G HN 0.656 nan 8.290 nan 0.000 0.533 128 Q N 0.853 120.723 119.800 0.118 0.000 2.312 128 Q HA 0.552 4.901 4.340 0.014 0.000 0.236 128 Q C 0.606 176.718 176.000 0.187 0.000 0.965 128 Q CA 0.866 56.749 55.803 0.134 0.000 0.894 128 Q CB 1.356 30.156 28.738 0.104 0.000 1.225 128 Q HN 0.714 nan 8.270 nan 0.000 0.478 129 T N -2.733 111.903 114.554 0.137 0.000 2.916 129 T HA 0.888 5.246 4.350 0.014 0.000 0.292 129 T C -0.016 174.710 174.700 0.043 0.000 1.055 129 T CA -0.260 61.903 62.100 0.105 0.000 1.009 129 T CB 2.237 71.125 68.868 0.033 0.000 1.118 129 T HN 0.804 nan 8.240 nan 0.000 0.497 130 G N 0.091 108.889 108.800 -0.003 0.000 2.337 130 G HA2 0.382 4.350 3.960 0.014 0.000 0.298 130 G HA3 0.382 4.350 3.960 0.014 0.000 0.298 130 G C -1.983 172.889 174.900 -0.047 0.000 1.335 130 G CA -1.128 43.918 45.100 -0.091 0.000 0.875 130 G HN 0.732 nan 8.290 nan 0.000 0.579 131 Y N -0.174 120.243 120.300 0.194 0.000 2.425 131 Y HA 0.501 5.060 4.550 0.015 0.000 0.331 131 Y C 1.160 177.279 175.900 0.365 0.000 1.157 131 Y CA 0.122 58.387 58.100 0.276 0.000 1.372 131 Y CB 0.713 39.333 38.460 0.266 0.000 1.253 131 Y HN 0.645 nan 8.280 nan 0.000 0.536 132 I N 1.852 122.699 120.570 0.462 0.000 2.689 132 I HA 0.646 4.825 4.170 0.014 0.000 0.299 132 I C -2.962 172.988 176.117 -0.279 0.000 1.059 132 I CA -3.257 58.143 61.300 0.167 0.000 1.055 132 I CB 2.054 40.123 38.000 0.115 0.000 1.243 132 I HN 0.208 nan 8.210 nan 0.000 0.425 133 P HA 0.104 nan 4.420 nan 0.000 0.271 133 P C 0.460 177.296 177.300 -0.773 0.000 1.226 133 P CA -0.109 62.183 63.100 -1.347 0.000 0.765 133 P CB 1.250 32.028 31.700 -1.536 0.000 0.835 134 S N 2.725 117.869 115.700 -0.927 0.000 2.453 134 S HA -0.141 4.337 4.470 0.014 0.000 0.231 134 S C 1.227 175.458 174.600 -0.614 0.000 1.005 134 S CA 0.692 58.238 58.200 -1.090 0.000 0.949 134 S CB -0.990 60.974 63.200 -2.059 0.000 0.774 134 S HN 0.503 nan 8.310 nan 0.000 0.510 135 N N 0.067 118.556 118.700 -0.353 0.000 2.461 135 N HA -0.013 4.736 4.740 0.014 0.000 0.188 135 N C 0.332 175.954 175.510 0.185 0.000 1.134 135 N CA 0.194 53.193 53.050 -0.085 0.000 0.878 135 N CB -0.767 37.677 38.487 -0.071 0.000 0.972 135 N HN 0.459 nan 8.380 nan 0.000 0.456 136 Y N 0.500 120.765 120.300 -0.058 0.000 2.457 136 Y HA 0.256 4.814 4.550 0.013 0.000 0.263 136 Y C 0.898 176.814 175.900 0.027 0.000 1.164 136 Y CA -0.764 57.447 58.100 0.185 0.000 1.274 136 Y CB 0.273 38.938 38.460 0.343 0.000 1.097 136 Y HN 0.025 nan 8.280 nan 0.000 0.523 137 V N -2.614 117.341 119.914 0.069 0.000 3.040 137 V HA 1.022 5.151 4.120 0.014 0.000 0.312 137 V C -0.567 175.635 176.094 0.179 0.000 1.115 137 V CA -1.427 60.908 62.300 0.059 0.000 0.998 137 V CB 1.508 33.337 31.823 0.009 0.000 1.042 137 V HN -0.086 nan 8.190 nan 0.000 0.433 138 A N 2.391 125.356 122.820 0.241 0.000 2.498 138 A HA 0.996 5.324 4.320 0.014 0.000 0.298 138 A C -3.168 174.503 177.584 0.145 0.000 1.075 138 A CA -2.041 50.145 52.037 0.248 0.000 0.714 138 A CB 1.844 20.869 19.000 0.041 0.000 1.299 138 A HN 0.719 nan 8.150 nan 0.000 0.407 139 P HA 0.073 nan 4.420 nan 0.000 0.262 139 P C 0.277 177.401 177.300 -0.293 0.000 1.182 139 P CA 0.437 63.201 63.100 -0.559 0.000 0.761 139 P CB 0.437 31.876 31.700 -0.435 0.000 0.795 140 S N 2.278 117.807 115.700 -0.286 0.000 2.546 140 S HA 0.057 4.535 4.470 0.014 0.000 0.290 140 S C 0.347 174.856 174.600 -0.152 0.000 1.290 140 S CA -0.061 58.039 58.200 -0.166 0.000 1.069 140 S CB -0.203 62.917 63.200 -0.133 0.000 0.846 140 S HN 0.578 nan 8.310 nan 0.000 0.495 141 D N -0.711 119.618 120.400 -0.119 0.000 3.059 141 D HA -0.145 4.504 4.640 0.014 0.000 0.208 141 D C 0.178 176.412 176.300 -0.110 0.000 1.079 141 D CA 1.460 55.401 54.000 -0.099 0.000 0.986 141 D CB -2.096 38.655 40.800 -0.082 0.000 1.090 141 D HN 0.855 nan 8.370 nan 0.000 0.428 142 S N -0.524 115.095 115.700 -0.136 0.000 2.687 142 S HA 0.566 5.044 4.470 0.014 0.000 0.283 142 S C 1.236 175.715 174.600 -0.202 0.000 1.170 142 S CA -0.775 57.337 58.200 -0.146 0.000 1.008 142 S CB 2.207 65.329 63.200 -0.132 0.000 1.026 142 S HN 0.002 nan 8.310 nan 0.000 0.541 143 I N 1.175 121.583 120.570 -0.269 0.000 2.454 143 I HA -0.113 4.066 4.170 0.014 0.000 0.254 143 I C 2.077 177.900 176.117 -0.490 0.000 1.156 143 I CA 1.601 62.626 61.300 -0.459 0.000 1.433 143 I CB -0.491 37.115 38.000 -0.656 0.000 1.082 143 I HN 0.724 nan 8.210 nan 0.000 0.432 144 Q N 0.502 120.136 119.800 -0.276 0.000 2.291 144 Q HA 0.063 4.412 4.340 0.014 0.000 0.205 144 Q C 2.158 178.085 176.000 -0.121 0.000 0.970 144 Q CA 1.340 57.111 55.803 -0.054 0.000 0.876 144 Q CB -0.651 28.105 28.738 0.031 0.000 0.935 144 Q HN 0.589 nan 8.270 nan 0.000 0.455 145 A N 0.349 123.062 122.820 -0.179 0.000 2.168 145 A HA -0.053 4.275 4.320 0.014 0.000 0.215 145 A C 0.485 177.898 177.584 -0.285 0.000 1.152 145 A CA 0.320 52.242 52.037 -0.193 0.000 0.716 145 A CB 0.057 18.963 19.000 -0.156 0.000 0.794 145 A HN 0.065 nan 8.150 nan 0.000 0.465 146 E N 0.192 120.139 120.200 -0.421 0.000 2.313 146 E HA 0.085 4.443 4.350 0.014 0.000 0.276 146 E C 0.281 176.472 176.600 -0.681 0.000 1.031 146 E CA -0.209 55.771 56.400 -0.701 0.000 0.857 146 E CB 0.875 29.769 29.700 -1.342 0.000 1.040 146 E HN 0.480 nan 8.360 nan 0.000 0.408 147 E N 2.895 122.749 120.200 -0.576 0.000 2.209 147 E HA -0.147 4.212 4.350 0.014 0.000 0.196 147 E C 0.960 177.439 176.600 -0.203 0.000 0.993 147 E CA 1.025 57.228 56.400 -0.327 0.000 0.819 147 E CB 0.157 29.781 29.700 -0.127 0.000 0.745 147 E HN 0.634 nan 8.360 nan 0.000 0.477 148 W N -1.192 120.163 121.300 0.092 0.000 3.220 148 W HA 0.163 4.831 4.660 0.014 0.000 0.328 148 W C 0.008 176.732 176.519 0.343 0.000 1.205 148 W CA -0.716 56.720 57.345 0.152 0.000 1.773 148 W CB -0.466 28.990 29.460 -0.006 0.000 1.086 148 W HN -0.118 nan 8.180 nan 0.000 0.622 149 Y N 1.684 121.995 120.300 0.018 0.000 2.383 149 Y HA 0.266 4.825 4.550 0.015 0.000 0.344 149 Y C -0.108 175.878 175.900 0.143 0.000 0.986 149 Y CA -1.000 57.191 58.100 0.152 0.000 1.175 149 Y CB 0.233 38.594 38.460 -0.166 0.000 1.152 149 Y HN -0.173 nan 8.280 nan 0.000 0.511 150 F N 3.456 123.123 119.950 -0.471 0.000 2.678 150 F HA 0.294 4.828 4.527 0.013 0.000 0.305 150 F C 1.571 177.125 175.800 -0.410 0.000 1.090 150 F CA 0.367 58.178 58.000 -0.315 0.000 1.272 150 F CB 0.162 39.071 39.000 -0.151 0.000 1.060 150 F HN 0.844 nan 8.300 nan 0.000 0.576 151 G N 0.952 109.314 108.800 -0.730 0.000 2.595 151 G HA2 -0.412 3.557 3.960 0.014 0.000 0.297 151 G HA3 -0.412 3.557 3.960 0.014 0.000 0.297 151 G C 0.966 175.798 174.900 -0.112 0.000 1.181 151 G CA 0.372 45.221 45.100 -0.418 0.000 0.963 151 G HN 0.239 nan 8.290 nan 0.000 0.541 152 K N 0.658 121.040 120.400 -0.031 0.000 2.500 152 K HA 0.485 4.813 4.320 0.014 0.000 0.206 152 K C 1.005 177.599 176.600 -0.010 0.000 1.034 152 K CA -0.287 55.996 56.287 -0.007 0.000 1.179 152 K CB -0.039 32.461 32.500 0.001 0.000 0.884 152 K HN 0.452 nan 8.250 nan 0.000 0.493 153 I N 2.008 122.580 120.570 0.004 0.000 2.588 153 I HA -0.029 4.149 4.170 0.014 0.000 0.283 153 I C 0.653 176.771 176.117 0.002 0.000 1.119 153 I CA -0.066 61.242 61.300 0.014 0.000 1.419 153 I CB 0.758 38.794 38.000 0.060 0.000 1.394 153 I HN 0.251 nan 8.210 nan 0.000 0.562 154 T N 4.099 118.650 114.554 -0.005 0.000 2.754 154 T HA 0.149 4.507 4.350 0.014 0.000 0.286 154 T C 1.186 175.877 174.700 -0.016 0.000 0.997 154 T CA -0.345 61.748 62.100 -0.011 0.000 0.982 154 T CB 0.898 69.762 68.868 -0.007 0.000 1.027 154 T HN 0.791 nan 8.240 nan 0.000 0.529 155 R N 0.115 120.588 120.500 -0.045 0.000 2.096 155 R HA -0.079 4.269 4.340 0.014 0.000 0.235 155 R C 2.576 178.867 176.300 -0.015 0.000 1.127 155 R CA 0.885 56.939 56.100 -0.078 0.000 0.968 155 R CB -0.147 30.019 30.300 -0.224 0.000 0.861 155 R HN 0.637 nan 8.270 nan 0.000 0.440 156 R N 0.406 120.900 120.500 -0.010 0.000 2.097 156 R HA -0.138 4.211 4.340 0.014 0.000 0.236 156 R C 1.988 178.299 176.300 0.018 0.000 1.135 156 R CA 1.494 57.602 56.100 0.013 0.000 0.934 156 R CB -0.394 29.918 30.300 0.019 0.000 0.846 156 R HN 0.307 nan 8.270 nan 0.000 0.431 157 E N 0.613 120.818 120.200 0.009 0.000 2.208 157 E HA -0.081 4.277 4.350 0.014 0.000 0.193 157 E C 2.064 178.657 176.600 -0.012 0.000 0.988 157 E CA 1.276 57.678 56.400 0.003 0.000 0.828 157 E CB -0.138 29.562 29.700 0.001 0.000 0.763 157 E HN 0.353 nan 8.360 nan 0.000 0.478 158 S N 1.040 116.732 115.700 -0.014 0.000 2.368 158 S HA -0.140 4.339 4.470 0.014 0.000 0.224 158 S C 1.833 176.414 174.600 -0.032 0.000 1.029 158 S CA 0.958 59.126 58.200 -0.054 0.000 0.988 158 S CB -0.231 62.962 63.200 -0.010 0.000 0.838 158 S HN 0.227 nan 8.310 nan 0.000 0.462 159 E N 1.135 121.353 120.200 0.031 0.000 2.106 159 E HA -0.120 4.239 4.350 0.014 0.000 0.192 159 E C 2.358 178.957 176.600 -0.000 0.000 0.984 159 E CA 0.801 57.217 56.400 0.025 0.000 0.806 159 E CB -0.223 29.517 29.700 0.067 0.000 0.750 159 E HN 0.573 nan 8.360 nan 0.000 0.458 160 R N 1.079 121.579 120.500 0.001 0.000 2.083 160 R HA -0.172 4.177 4.340 0.014 0.000 0.237 160 R C 2.303 178.595 176.300 -0.014 0.000 1.137 160 R CA 1.278 57.377 56.100 -0.002 0.000 0.951 160 R CB -0.191 30.110 30.300 0.002 0.000 0.851 160 R HN 0.159 nan 8.270 nan 0.000 0.434 161 L N 0.367 121.570 121.223 -0.034 0.000 2.072 161 L HA -0.130 4.219 4.340 0.014 0.000 0.205 161 L C 2.406 179.241 176.870 -0.058 0.000 1.079 161 L CA 0.904 55.716 54.840 -0.047 0.000 0.752 161 L CB -0.345 41.664 42.059 -0.082 0.000 0.906 161 L HN 0.244 nan 8.230 nan 0.000 0.436 162 L N -0.717 120.461 121.223 -0.075 0.000 2.217 162 L HA -0.144 4.205 4.340 0.014 0.000 0.211 162 L C 1.925 178.775 176.870 -0.034 0.000 1.107 162 L CA 0.291 55.090 54.840 -0.068 0.000 0.783 162 L CB -0.186 41.822 42.059 -0.086 0.000 0.919 162 L HN 0.249 nan 8.230 nan 0.000 0.442 163 L N -0.326 120.885 121.223 -0.021 0.000 2.591 163 L HA 0.090 4.438 4.340 0.014 0.000 0.228 163 L C 0.955 177.829 176.870 0.007 0.000 1.133 163 L CA 0.405 55.243 54.840 -0.002 0.000 0.880 163 L CB -1.337 40.722 42.059 0.001 0.000 1.033 163 L HN 0.208 nan 8.230 nan 0.000 0.450 164 N N 0.949 119.649 118.700 0.000 0.000 2.417 164 N HA -0.076 4.673 4.740 0.014 0.000 0.272 164 N C 1.166 176.680 175.510 0.007 0.000 1.304 164 N CA 0.658 53.710 53.050 0.003 0.000 0.906 164 N CB 1.207 39.694 38.487 -0.001 0.000 1.135 164 N HN 0.222 nan 8.380 nan 0.000 0.483 165 A N 3.666 126.493 122.820 0.011 0.000 2.172 165 A HA -0.137 4.192 4.320 0.014 0.000 0.216 165 A C 1.838 179.424 177.584 0.003 0.000 1.154 165 A CA 1.045 53.094 52.037 0.019 0.000 0.701 165 A CB -0.183 18.831 19.000 0.024 0.000 0.789 165 A HN 0.857 nan 8.150 nan 0.000 0.465 166 E N 1.585 121.783 120.200 -0.005 0.000 2.276 166 E HA -0.081 4.277 4.350 0.014 0.000 0.193 166 E C 0.267 176.858 176.600 -0.014 0.000 0.983 166 E CA 0.254 56.646 56.400 -0.013 0.000 0.861 166 E CB -0.666 29.027 29.700 -0.011 0.000 0.817 166 E HN 0.856 nan 8.360 nan 0.000 0.485 167 N N 2.323 121.019 118.700 -0.007 0.000 2.520 167 N HA 0.179 4.927 4.740 0.014 0.000 0.273 167 N C -2.325 173.176 175.510 -0.014 0.000 1.155 167 N CA -1.288 51.759 53.050 -0.005 0.000 0.967 167 N CB 0.875 39.362 38.487 0.000 0.000 1.092 167 N HN -0.118 nan 8.380 nan 0.000 0.457 168 P HA 0.125 nan 4.420 nan 0.000 0.279 168 P C -0.221 177.027 177.300 -0.087 0.000 1.282 168 P CA -0.565 62.503 63.100 -0.053 0.000 0.788 168 P CB 0.629 32.305 31.700 -0.041 0.000 1.139 169 R N -0.158 120.234 120.500 -0.179 0.000 2.537 169 R HA 0.227 4.575 4.340 0.014 0.000 0.281 169 R C 1.101 177.136 176.300 -0.442 0.000 0.988 169 R CA 1.600 57.492 56.100 -0.347 0.000 1.077 169 R CB -0.905 29.049 30.300 -0.576 0.000 0.932 169 R HN 0.903 nan 8.270 nan 0.000 0.409 170 G N 2.468 111.149 108.800 -0.199 0.000 2.157 170 G HA2 -0.256 3.712 3.960 0.014 0.000 0.248 170 G HA3 -0.256 3.712 3.960 0.014 0.000 0.248 170 G C 0.163 175.183 174.900 0.201 0.000 0.979 170 G CA 0.208 45.366 45.100 0.097 0.000 0.650 170 G HN 0.622 nan 8.290 nan 0.000 0.529 171 T N 1.190 115.819 114.554 0.125 0.000 2.928 171 T HA 0.506 4.864 4.350 0.014 0.000 0.305 171 T C -0.038 174.773 174.700 0.185 0.000 1.035 171 T CA 1.129 63.316 62.100 0.145 0.000 1.145 171 T CB 0.583 69.472 68.868 0.035 0.000 0.963 171 T HN 1.218 nan 8.240 nan 0.000 0.545 172 F N 2.123 122.074 119.950 0.001 0.000 2.662 172 F HA 0.813 5.349 4.527 0.015 0.000 0.312 172 F C -1.938 173.860 175.800 -0.003 0.000 1.113 172 F CA -1.913 56.081 58.000 -0.011 0.000 0.951 172 F CB 1.057 40.056 39.000 -0.003 0.000 1.344 172 F HN 0.497 nan 8.300 nan 0.000 0.462 173 L N 0.088 121.301 121.223 -0.017 0.000 2.540 173 L HA 0.917 5.265 4.340 0.014 0.000 0.256 173 L C -1.916 175.104 176.870 0.249 0.000 1.001 173 L CA -1.154 53.666 54.840 -0.033 0.000 0.843 173 L CB 1.614 43.373 42.059 -0.500 0.000 1.436 173 L HN 0.611 nan 8.230 nan 0.000 0.410 174 V N 1.133 121.291 119.914 0.408 0.000 2.555 174 V HA 0.910 5.038 4.120 0.014 0.000 0.302 174 V C -0.113 176.149 176.094 0.280 0.000 1.038 174 V CA -0.329 62.225 62.300 0.423 0.000 0.887 174 V CB 1.650 33.849 31.823 0.628 0.000 0.991 174 V HN 1.053 nan 8.190 nan 0.000 0.434 175 R N 2.233 122.892 120.500 0.264 0.000 2.810 175 R HA 0.670 5.018 4.340 0.014 0.000 0.266 175 R C -1.146 175.310 176.300 0.260 0.000 1.061 175 R CA -1.078 55.096 56.100 0.124 0.000 0.943 175 R CB 1.716 32.053 30.300 0.062 0.000 1.237 175 R HN 0.531 nan 8.270 nan 0.000 0.459 176 E N 0.746 121.012 120.200 0.110 0.000 2.343 176 E HA 0.149 4.508 4.350 0.014 0.000 0.269 176 E C -0.698 175.905 176.600 0.006 0.000 1.047 176 E CA -0.549 55.845 56.400 -0.011 0.000 0.874 176 E CB 1.449 31.106 29.700 -0.073 0.000 1.033 176 E HN 0.409 nan 8.360 nan 0.000 0.409 177 S N 1.275 116.965 115.700 -0.017 0.000 2.528 177 S HA 0.006 4.484 4.470 0.014 0.000 0.277 177 S C 0.582 175.170 174.600 -0.019 0.000 1.297 177 S CA -0.443 57.759 58.200 0.002 0.000 1.052 177 S CB 0.338 63.550 63.200 0.020 0.000 0.917 177 S HN 0.525 nan 8.310 nan 0.000 0.492 178 E N 2.807 122.994 120.200 -0.021 0.000 2.472 178 E HA 0.072 4.431 4.350 0.014 0.000 0.196 178 E C 1.200 177.789 176.600 -0.018 0.000 1.033 178 E CA 0.145 56.533 56.400 -0.020 0.000 0.886 178 E CB -0.049 29.639 29.700 -0.020 0.000 0.944 178 E HN 0.551 nan 8.360 nan 0.000 0.492 179 T N 0.455 114.997 114.554 -0.019 0.000 2.937 179 T HA 0.015 4.373 4.350 0.014 0.000 0.260 179 T C 0.500 175.197 174.700 -0.005 0.000 1.051 179 T CA 1.001 63.092 62.100 -0.015 0.000 1.141 179 T CB 0.211 69.068 68.868 -0.019 0.000 0.879 179 T HN 0.099 nan 8.240 nan 0.000 0.459 180 T N 2.971 117.523 114.554 -0.003 0.000 2.906 180 T HA 0.349 4.708 4.350 0.014 0.000 0.302 180 T C -0.566 174.129 174.700 -0.009 0.000 1.002 180 T CA -0.977 61.123 62.100 0.000 0.000 0.988 180 T CB 1.748 70.623 68.868 0.011 0.000 0.972 180 T HN 0.313 nan 8.240 nan 0.000 0.447 181 K N 1.802 122.196 120.400 -0.011 0.000 2.436 181 K HA 0.418 4.747 4.320 0.014 0.000 0.275 181 K C 1.284 177.869 176.600 -0.026 0.000 0.999 181 K CA 0.737 57.012 56.287 -0.020 0.000 0.980 181 K CB 0.010 32.504 32.500 -0.010 0.000 0.919 181 K HN 0.765 nan 8.250 nan 0.000 0.484 182 G N 1.406 110.176 108.800 -0.051 0.000 2.336 182 G HA2 -0.308 3.661 3.960 0.014 0.000 0.233 182 G HA3 -0.308 3.661 3.960 0.014 0.000 0.233 182 G C 0.221 175.078 174.900 -0.071 0.000 1.053 182 G CA 0.091 45.162 45.100 -0.049 0.000 0.625 182 G HN 1.079 nan 8.290 nan 0.000 0.511 183 A N -0.356 122.433 122.820 -0.050 0.000 2.279 183 A HA 0.829 5.158 4.320 0.014 0.000 0.303 183 A C -0.231 177.341 177.584 -0.020 0.000 1.108 183 A CA -0.259 51.798 52.037 0.033 0.000 0.830 183 A CB 0.685 19.721 19.000 0.061 0.000 1.106 183 A HN 0.652 nan 8.150 nan 0.000 0.493 184 Y N -1.170 119.241 120.300 0.186 0.000 2.618 184 Y HA 0.610 5.168 4.550 0.014 0.000 0.326 184 Y C 0.421 176.429 175.900 0.179 0.000 1.168 184 Y CA -0.563 57.663 58.100 0.211 0.000 1.269 184 Y CB 1.767 40.392 38.460 0.274 0.000 1.388 184 Y HN 0.822 nan 8.280 nan 0.000 0.528 185 C N 1.904 121.433 119.300 0.382 0.000 2.701 185 C HA 0.617 5.085 4.460 0.014 0.000 0.336 185 C C -1.706 173.449 174.990 0.276 0.000 1.123 185 C CA -0.887 58.297 59.018 0.277 0.000 1.326 185 C CB -0.016 27.846 27.740 0.203 0.000 1.833 185 C HN 0.729 nan 8.230 nan 0.000 0.473 186 L N 5.637 127.017 121.223 0.261 0.000 2.262 186 L HA 0.627 4.976 4.340 0.014 0.000 0.288 186 L C -0.090 176.921 176.870 0.236 0.000 1.035 186 L CA 0.775 55.759 54.840 0.240 0.000 0.820 186 L CB 1.249 43.407 42.059 0.165 0.000 1.204 186 L HN 0.760 nan 8.230 nan 0.000 0.424 187 S N 4.197 120.003 115.700 0.176 0.000 2.433 187 S HA 0.765 5.243 4.470 0.014 0.000 0.310 187 S C -0.694 173.925 174.600 0.031 0.000 1.097 187 S CA -0.571 57.643 58.200 0.024 0.000 1.103 187 S CB 1.431 64.642 63.200 0.019 0.000 0.992 187 S HN 0.425 nan 8.310 nan 0.000 0.469 188 V N 2.920 122.819 119.914 -0.026 0.000 2.638 188 V HA 0.508 4.636 4.120 0.014 0.000 0.306 188 V C 0.159 176.244 176.094 -0.015 0.000 1.052 188 V CA -1.060 61.284 62.300 0.073 0.000 0.885 188 V CB 2.006 33.936 31.823 0.179 0.000 0.999 188 V HN 0.930 nan 8.190 nan 0.000 0.424 189 S N 2.348 118.052 115.700 0.007 0.000 2.565 189 S HA 0.590 5.069 4.470 0.014 0.000 0.276 189 S C -0.644 173.955 174.600 -0.001 0.000 1.326 189 S CA -0.252 57.939 58.200 -0.015 0.000 1.045 189 S CB 1.572 64.768 63.200 -0.006 0.000 0.918 189 S HN 0.817 nan 8.310 nan 0.000 0.505 190 D N -0.043 120.359 120.400 0.004 0.000 2.636 190 D HA 0.690 5.338 4.640 0.014 0.000 0.275 190 D C -1.794 174.566 176.300 0.100 0.000 1.130 190 D CA -0.672 53.347 54.000 0.032 0.000 1.031 190 D CB 1.652 42.465 40.800 0.021 0.000 1.451 190 D HN 0.502 nan 8.370 nan 0.000 0.505 191 F N 0.820 120.743 119.950 -0.044 0.000 2.596 191 F HA 0.421 4.956 4.527 0.013 0.000 0.311 191 F C -1.683 174.107 175.800 -0.015 0.000 1.116 191 F CA -0.594 57.386 58.000 -0.033 0.000 0.957 191 F CB 1.913 40.889 39.000 -0.041 0.000 1.250 191 F HN 0.119 nan 8.300 nan 0.000 0.444 192 D N 2.973 123.078 120.400 -0.492 0.000 2.732 192 D HA 0.196 4.845 4.640 0.014 0.000 0.229 192 D C -0.095 176.026 176.300 -0.299 0.000 1.152 192 D CA -0.404 53.465 54.000 -0.218 0.000 0.854 192 D CB 1.812 42.506 40.800 -0.175 0.000 1.590 192 D HN 0.642 nan 8.370 nan 0.000 0.468 193 N N 1.526 120.203 118.700 -0.038 0.000 2.364 193 N HA -0.154 4.595 4.740 0.014 0.000 0.183 193 N C 1.084 176.562 175.510 -0.054 0.000 1.022 193 N CA 1.107 54.164 53.050 0.012 0.000 0.883 193 N CB 0.295 38.816 38.487 0.057 0.000 0.965 193 N HN 0.429 nan 8.380 nan 0.000 0.438 194 A N 1.035 123.800 122.820 -0.090 0.000 1.887 194 A HA 0.021 4.350 4.320 0.014 0.000 0.210 194 A C 1.863 179.372 177.584 -0.126 0.000 1.221 194 A CA 0.730 52.718 52.037 -0.082 0.000 0.635 194 A CB 0.012 18.976 19.000 -0.060 0.000 0.881 194 A HN 0.278 nan 8.150 nan 0.000 0.456 195 K N -0.717 119.574 120.400 -0.183 0.000 2.361 195 K HA 0.434 4.762 4.320 0.014 0.000 0.194 195 K C 1.104 177.525 176.600 -0.299 0.000 1.032 195 K CA 0.495 56.666 56.287 -0.193 0.000 1.048 195 K CB 0.164 32.569 32.500 -0.159 0.000 0.842 195 K HN 0.665 nan 8.250 nan 0.000 0.526 196 G N 1.939 110.418 108.800 -0.535 0.000 2.552 196 G HA2 -0.315 3.653 3.960 0.014 0.000 0.265 196 G HA3 -0.315 3.653 3.960 0.014 0.000 0.265 196 G C -0.765 173.599 174.900 -0.893 0.000 1.234 196 G CA -0.202 44.335 45.100 -0.938 0.000 0.944 196 G HN 0.208 nan 8.290 nan 0.000 0.568 197 L N 2.357 123.324 121.223 -0.428 0.000 2.477 197 L HA 0.530 4.879 4.340 0.014 0.000 0.272 197 L C 0.614 177.429 176.870 -0.091 0.000 1.157 197 L CA 0.812 55.621 54.840 -0.051 0.000 0.889 197 L CB -0.534 41.612 42.059 0.145 0.000 1.158 197 L HN 1.123 nan 8.230 nan 0.000 0.473 198 N N 2.698 121.351 118.700 -0.078 0.000 2.647 198 N HA 0.706 5.454 4.740 0.014 0.000 0.266 198 N C -1.829 173.636 175.510 -0.074 0.000 1.373 198 N CA -1.075 51.928 53.050 -0.079 0.000 0.807 198 N CB 1.667 40.091 38.487 -0.105 0.000 1.513 198 N HN 0.161 nan 8.380 nan 0.000 0.505 199 V N 0.193 120.047 119.914 -0.099 0.000 2.495 199 V HA 0.437 4.565 4.120 0.014 0.000 0.298 199 V C -0.420 175.494 176.094 -0.301 0.000 1.031 199 V CA -0.717 61.467 62.300 -0.193 0.000 0.871 199 V CB 1.301 32.993 31.823 -0.219 0.000 0.988 199 V HN 0.612 nan 8.190 nan 0.000 0.432 200 K N 3.927 124.114 120.400 -0.356 0.000 2.138 200 K HA 0.589 4.918 4.320 0.014 0.000 0.263 200 K C -0.995 175.200 176.600 -0.676 0.000 0.965 200 K CA -0.776 55.240 56.287 -0.452 0.000 0.868 200 K CB 1.361 33.634 32.500 -0.380 0.000 1.083 200 K HN 0.695 nan 8.250 nan 0.000 0.443 201 H N 2.370 121.196 119.070 -0.406 0.000 2.505 201 H HA 0.233 4.797 4.556 0.014 0.000 0.338 201 H C -1.086 174.014 175.328 -0.379 0.000 1.057 201 H CA -0.553 55.334 56.048 -0.268 0.000 1.202 201 H CB 0.951 30.639 29.762 -0.124 0.000 1.466 201 H HN 0.481 nan 8.280 nan 0.000 0.499 202 Y N 1.322 121.690 120.300 0.114 0.000 2.328 202 Y HA 0.203 4.762 4.550 0.015 0.000 0.336 202 Y C 0.677 176.641 175.900 0.107 0.000 0.960 202 Y CA -0.773 57.372 58.100 0.075 0.000 1.134 202 Y CB 1.448 39.906 38.460 -0.002 0.000 1.166 202 Y HN 0.354 nan 8.280 nan 0.000 0.464 203 K N 3.966 124.512 120.400 0.243 0.000 2.416 203 K HA 0.277 4.606 4.320 0.014 0.000 0.283 203 K C -0.688 176.047 176.600 0.225 0.000 1.037 203 K CA 0.147 56.555 56.287 0.202 0.000 0.995 203 K CB 0.339 32.930 32.500 0.152 0.000 0.938 203 K HN 0.632 nan 8.250 nan 0.000 0.475 204 I N 5.031 125.747 120.570 0.242 0.000 2.287 204 I HA 0.154 4.332 4.170 0.014 0.000 0.290 204 I C 0.104 176.355 176.117 0.223 0.000 1.069 204 I CA -0.717 60.741 61.300 0.263 0.000 1.237 204 I CB 0.947 39.140 38.000 0.322 0.000 1.418 204 I HN 0.342 nan 8.210 nan 0.000 0.481 205 R N 4.494 125.014 120.500 0.033 0.000 2.449 205 R HA 0.029 4.378 4.340 0.014 0.000 0.296 205 R C 0.085 176.275 176.300 -0.183 0.000 1.047 205 R CA -0.096 55.895 56.100 -0.182 0.000 1.018 205 R CB 0.164 30.061 30.300 -0.670 0.000 0.962 205 R HN 0.326 nan 8.270 nan 0.000 0.428 206 K N 4.821 125.155 120.400 -0.110 0.000 2.184 206 K HA 0.144 4.473 4.320 0.014 0.000 0.259 206 K C -0.599 175.817 176.600 -0.306 0.000 1.119 206 K CA -0.152 55.966 56.287 -0.282 0.000 0.991 206 K CB -0.025 32.434 32.500 -0.068 0.000 1.522 206 K HN 0.495 nan 8.250 nan 0.000 0.405 207 L N 3.964 124.964 121.223 -0.372 0.000 2.678 207 L HA -0.118 4.230 4.340 0.014 0.000 0.285 207 L C 0.463 177.229 176.870 -0.174 0.000 1.233 207 L CA -0.102 54.606 54.840 -0.221 0.000 0.920 207 L CB 0.320 42.292 42.059 -0.145 0.000 1.176 207 L HN 0.731 nan 8.230 nan 0.000 0.495 208 D N 0.099 120.440 120.400 -0.097 0.000 2.350 208 D HA -0.106 4.543 4.640 0.014 0.000 0.216 208 D C 1.668 177.933 176.300 -0.060 0.000 0.968 208 D CA 1.136 55.095 54.000 -0.069 0.000 0.894 208 D CB 0.080 40.859 40.800 -0.036 0.000 0.909 208 D HN 0.569 nan 8.370 nan 0.000 0.520 209 S N -1.193 114.470 115.700 -0.061 0.000 2.535 209 S HA 0.406 4.884 4.470 0.014 0.000 0.214 209 S C 1.631 176.198 174.600 -0.055 0.000 0.980 209 S CA 0.117 58.291 58.200 -0.043 0.000 0.907 209 S CB 1.090 64.276 63.200 -0.025 0.000 0.790 209 S HN 0.365 nan 8.310 nan 0.000 0.510 210 G N 0.335 109.071 108.800 -0.107 0.000 2.200 210 G HA2 0.141 4.109 3.960 0.014 0.000 0.145 210 G HA3 0.141 4.109 3.960 0.014 0.000 0.145 210 G C 0.102 174.908 174.900 -0.156 0.000 1.021 210 G CA -0.449 44.581 45.100 -0.117 0.000 0.720 210 G HN 0.828 nan 8.290 nan 0.000 0.494 211 G N -0.816 107.852 108.800 -0.220 0.000 2.735 211 G HA2 0.794 4.762 3.960 0.014 0.000 0.301 211 G HA3 0.794 4.762 3.960 0.014 0.000 0.301 211 G C -1.169 173.488 174.900 -0.405 0.000 1.279 211 G CA -1.240 43.774 45.100 -0.144 0.000 1.019 211 G HN 0.322 nan 8.290 nan 0.000 0.497 212 F N -0.101 119.912 119.950 0.105 0.000 2.556 212 F HA 0.606 5.142 4.527 0.014 0.000 0.314 212 F C -0.612 175.337 175.800 0.248 0.000 1.106 212 F CA -0.610 57.450 58.000 0.099 0.000 0.911 212 F CB 2.491 41.559 39.000 0.114 0.000 1.190 212 F HN 0.638 nan 8.300 nan 0.000 0.448 213 Y N 0.235 120.745 120.300 0.349 0.000 2.609 213 Y HA 0.693 5.251 4.550 0.014 0.000 0.336 213 Y C -0.710 175.355 175.900 0.276 0.000 1.129 213 Y CA -1.629 56.661 58.100 0.316 0.000 1.040 213 Y CB 0.645 39.190 38.460 0.141 0.000 1.310 213 Y HN 0.459 nan 8.280 nan 0.000 0.460 214 I N 0.457 121.365 120.570 0.563 0.000 2.810 214 I HA 0.064 4.242 4.170 0.014 0.000 0.262 214 I C 0.762 177.128 176.117 0.415 0.000 1.131 214 I CA 0.969 62.511 61.300 0.402 0.000 1.453 214 I CB 0.508 38.619 38.000 0.185 0.000 1.161 214 I HN 0.747 nan 8.210 nan 0.000 0.444 215 T N -0.653 114.081 114.554 0.299 0.000 2.856 215 T HA 0.210 4.569 4.350 0.014 0.000 0.283 215 T C 1.001 175.485 174.700 -0.361 0.000 1.008 215 T CA -0.344 61.781 62.100 0.040 0.000 0.997 215 T CB 1.476 70.364 68.868 0.033 0.000 0.992 215 T HN 0.208 nan 8.240 nan 0.000 0.454 216 S N 3.828 119.094 115.700 -0.724 0.000 2.515 216 S HA -0.068 4.411 4.470 0.014 0.000 0.231 216 S C 1.706 176.009 174.600 -0.495 0.000 0.987 216 S CA 0.471 58.026 58.200 -1.075 0.000 0.936 216 S CB -0.414 62.282 63.200 -0.840 0.000 0.766 216 S HN 0.866 nan 8.310 nan 0.000 0.528 217 R N 0.815 121.130 120.500 -0.308 0.000 2.236 217 R HA 0.140 4.489 4.340 0.014 0.000 0.208 217 R C -0.090 176.064 176.300 -0.243 0.000 1.036 217 R CA 0.821 56.790 56.100 -0.217 0.000 1.001 217 R CB -0.696 29.520 30.300 -0.140 0.000 0.896 217 R HN 0.248 nan 8.270 nan 0.000 0.464 218 T N 1.548 115.939 114.554 -0.271 0.000 3.064 218 T HA 0.268 4.627 4.350 0.014 0.000 0.367 218 T C -0.955 173.400 174.700 -0.575 0.000 1.202 218 T CA -0.696 61.147 62.100 -0.427 0.000 1.133 218 T CB 1.269 69.936 68.868 -0.336 0.000 1.074 218 T HN 0.168 nan 8.240 nan 0.000 0.519 219 Q N 1.791 121.216 119.800 -0.625 0.000 2.215 219 Q HA 0.747 5.096 4.340 0.014 0.000 0.256 219 Q C -1.080 174.444 176.000 -0.793 0.000 0.972 219 Q CA -0.811 54.737 55.803 -0.426 0.000 0.889 219 Q CB 1.743 30.413 28.738 -0.113 0.000 1.281 219 Q HN 0.483 nan 8.270 nan 0.000 0.456 220 F N 0.369 120.371 119.950 0.087 0.000 2.603 220 F HA 0.239 4.775 4.527 0.015 0.000 0.317 220 F C 1.088 176.979 175.800 0.152 0.000 1.066 220 F CA -0.960 57.081 58.000 0.068 0.000 0.941 220 F CB 1.025 40.059 39.000 0.056 0.000 1.291 220 F HN 0.550 nan 8.300 nan 0.000 0.472 221 N N 0.034 118.919 118.700 0.309 0.000 2.250 221 N HA -0.037 4.711 4.740 0.014 0.000 0.181 221 N C 0.134 175.875 175.510 0.384 0.000 1.017 221 N CA 0.932 54.135 53.050 0.254 0.000 0.866 221 N CB -0.031 38.549 38.487 0.154 0.000 0.985 221 N HN 0.519 nan 8.380 nan 0.000 0.429 222 S N -1.386 114.494 115.700 0.300 0.000 2.627 222 S HA 0.483 4.962 4.470 0.014 0.000 0.283 222 S C 0.810 175.249 174.600 -0.268 0.000 1.127 222 S CA -0.922 57.322 58.200 0.072 0.000 0.863 222 S CB 1.224 64.440 63.200 0.026 0.000 1.121 222 S HN 0.014 nan 8.310 nan 0.000 0.479 223 L N 1.193 121.981 121.223 -0.724 0.000 2.131 223 L HA -0.153 4.195 4.340 0.014 0.000 0.210 223 L C 2.818 179.531 176.870 -0.261 0.000 1.092 223 L CA 1.352 55.836 54.840 -0.593 0.000 0.759 223 L CB -0.549 41.146 42.059 -0.606 0.000 0.903 223 L HN 0.778 nan 8.230 nan 0.000 0.435 224 Q N -0.427 119.344 119.800 -0.048 0.000 2.297 224 Q HA -0.186 4.162 4.340 0.014 0.000 0.204 224 Q C 1.761 177.716 176.000 -0.075 0.000 0.962 224 Q CA 1.006 56.857 55.803 0.081 0.000 0.879 224 Q CB -0.334 28.546 28.738 0.236 0.000 0.947 224 Q HN 0.617 nan 8.270 nan 0.000 0.462 225 Q N 0.692 120.430 119.800 -0.103 0.000 2.137 225 Q HA 0.043 4.391 4.340 0.014 0.000 0.198 225 Q C 2.302 178.005 176.000 -0.495 0.000 0.960 225 Q CA 0.495 56.229 55.803 -0.115 0.000 0.847 225 Q CB -0.045 28.742 28.738 0.082 0.000 0.915 225 Q HN 0.378 nan 8.270 nan 0.000 0.448 226 L N 0.465 121.194 121.223 -0.823 0.000 2.013 226 L HA -0.212 4.137 4.340 0.014 0.000 0.212 226 L C 2.205 178.667 176.870 -0.681 0.000 1.073 226 L CA 1.175 55.203 54.840 -1.353 0.000 0.753 226 L CB -0.202 41.450 42.059 -0.679 0.000 0.890 226 L HN -0.015 nan 8.230 nan 0.000 0.432 227 V N -0.072 119.510 119.914 -0.553 0.000 2.379 227 V HA -0.222 3.907 4.120 0.014 0.000 0.245 227 V C 2.792 178.629 176.094 -0.428 0.000 1.044 227 V CA 1.488 63.431 62.300 -0.595 0.000 1.036 227 V CB -1.001 30.187 31.823 -1.058 0.000 0.664 227 V HN 0.598 nan 8.190 nan 0.000 0.453 228 A N -0.689 121.956 122.820 -0.291 0.000 1.917 228 A HA -0.305 4.023 4.320 0.014 0.000 0.219 228 A C 2.158 179.658 177.584 -0.141 0.000 1.182 228 A CA 2.377 54.323 52.037 -0.152 0.000 0.633 228 A CB -0.789 18.177 19.000 -0.056 0.000 0.819 228 A HN 0.643 nan 8.150 nan 0.000 0.448 229 Y N -1.054 119.057 120.300 -0.315 0.000 2.070 229 Y HA -0.229 4.329 4.550 0.014 0.000 0.279 229 Y C 2.107 177.835 175.900 -0.286 0.000 1.134 229 Y CA 2.066 59.999 58.100 -0.278 0.000 1.113 229 Y CB -0.578 37.648 38.460 -0.391 0.000 0.981 229 Y HN 0.348 nan 8.280 nan 0.000 0.487 230 Y N -0.204 119.997 120.300 -0.165 0.000 2.639 230 Y HA -0.108 4.451 4.550 0.015 0.000 0.297 230 Y C 2.607 178.285 175.900 -0.371 0.000 1.151 230 Y CA 1.191 59.132 58.100 -0.265 0.000 1.335 230 Y CB -0.609 37.706 38.460 -0.242 0.000 0.994 230 Y HN 0.112 nan 8.280 nan 0.000 0.548 231 S N -0.647 114.891 115.700 -0.270 0.000 2.436 231 S HA -0.092 4.387 4.470 0.014 0.000 0.228 231 S C 1.797 176.234 174.600 -0.272 0.000 1.014 231 S CA 1.017 59.055 58.200 -0.270 0.000 0.950 231 S CB 0.031 63.095 63.200 -0.227 0.000 0.784 231 S HN 0.464 nan 8.310 nan 0.000 0.504 232 K N -0.321 119.854 120.400 -0.374 0.000 2.313 232 K HA 0.158 4.487 4.320 0.014 0.000 0.197 232 K C 0.004 176.128 176.600 -0.794 0.000 1.061 232 K CA 0.530 56.491 56.287 -0.544 0.000 0.980 232 K CB 0.291 32.441 32.500 -0.583 0.000 0.888 232 K HN 0.281 nan 8.250 nan 0.000 0.502 233 H N -0.887 117.925 119.070 -0.430 0.000 2.547 233 H HA 0.308 4.872 4.556 0.014 0.000 0.342 233 H C 0.327 175.552 175.328 -0.173 0.000 1.048 233 H CA -0.408 55.410 56.048 -0.382 0.000 1.204 233 H CB 2.126 31.493 29.762 -0.659 0.000 1.493 233 H HN 0.070 nan 8.280 nan 0.000 0.511 234 A N 2.314 125.128 122.820 -0.009 0.000 1.841 234 A HA -0.148 4.181 4.320 0.014 0.000 0.214 234 A C 0.711 178.390 177.584 0.159 0.000 1.195 234 A CA 1.312 53.362 52.037 0.021 0.000 0.611 234 A CB -0.379 18.593 19.000 -0.047 0.000 0.835 234 A HN 0.889 nan 8.150 nan 0.000 0.443 235 D N -2.559 117.929 120.400 0.147 0.000 2.697 235 D HA -0.069 4.580 4.640 0.014 0.000 0.235 235 D C 0.870 177.280 176.300 0.183 0.000 1.167 235 D CA 2.040 56.160 54.000 0.200 0.000 0.656 235 D CB -1.393 39.603 40.800 0.327 0.000 1.025 235 D HN 1.431 nan 8.370 nan 0.000 0.419 236 G N -1.759 107.090 108.800 0.082 0.000 2.232 236 G HA2 -0.276 3.693 3.960 0.014 0.000 0.226 236 G HA3 -0.276 3.693 3.960 0.014 0.000 0.226 236 G C 0.559 175.429 174.900 -0.050 0.000 0.996 236 G CA 0.098 45.223 45.100 0.040 0.000 0.626 236 G HN 0.529 nan 8.290 nan 0.000 0.509 237 L N 1.099 122.226 121.223 -0.160 0.000 2.476 237 L HA 0.232 4.581 4.340 0.014 0.000 0.255 237 L C 2.748 179.603 176.870 -0.024 0.000 1.218 237 L CA -0.065 54.581 54.840 -0.324 0.000 0.819 237 L CB 0.400 42.163 42.059 -0.492 0.000 1.119 237 L HN 0.569 nan 8.230 nan 0.000 0.485 238 C N -1.559 117.818 119.300 0.127 0.000 2.476 238 C HA 0.002 4.471 4.460 0.014 0.000 0.278 238 C C 1.103 176.199 174.990 0.177 0.000 1.274 238 C CA 0.162 59.286 59.018 0.176 0.000 1.713 238 C CB -0.773 27.102 27.740 0.224 0.000 2.039 238 C HN 0.749 nan 8.230 nan 0.000 0.484 239 H N 0.625 119.713 119.070 0.030 0.000 2.851 239 H HA 0.407 4.972 4.556 0.015 0.000 0.372 239 H C -0.565 174.739 175.328 -0.041 0.000 1.158 239 H CA -0.628 55.424 56.048 0.007 0.000 1.159 239 H CB 1.461 31.240 29.762 0.028 0.000 1.757 239 H HN 0.331 nan 8.280 nan 0.000 0.546 240 R N 3.732 124.027 120.500 -0.342 0.000 2.566 240 R HA -0.010 4.339 4.340 0.014 0.000 0.273 240 R C -0.317 175.935 176.300 -0.079 0.000 0.981 240 R CA -0.109 55.834 56.100 -0.262 0.000 1.091 240 R CB 0.187 30.262 30.300 -0.374 0.000 0.924 240 R HN 0.442 nan 8.270 nan 0.000 0.411 241 L N 5.704 126.826 121.223 -0.168 0.000 2.500 241 L HA 0.028 4.377 4.340 0.014 0.000 0.272 241 L C 1.578 178.408 176.870 -0.066 0.000 1.149 241 L CA 0.039 54.724 54.840 -0.258 0.000 0.897 241 L CB 0.796 42.325 42.059 -0.883 0.000 1.178 241 L HN 0.949 nan 8.230 nan 0.000 0.473 242 T N -2.019 112.644 114.554 0.182 0.000 3.111 242 T HA 0.061 4.420 4.350 0.014 0.000 0.236 242 T C 0.795 175.650 174.700 0.258 0.000 0.984 242 T CA 0.461 62.679 62.100 0.197 0.000 1.195 242 T CB 0.423 69.416 68.868 0.209 0.000 0.929 242 T HN 0.543 nan 8.240 nan 0.000 0.431 243 T N 1.344 116.074 114.554 0.294 0.000 2.841 243 T HA 0.660 5.018 4.350 0.014 0.000 0.283 243 T C -0.509 174.262 174.700 0.118 0.000 1.000 243 T CA -0.732 61.487 62.100 0.200 0.000 0.977 243 T CB 1.657 70.590 68.868 0.107 0.000 0.979 243 T HN 0.180 nan 8.240 nan 0.000 0.446 244 V N 3.494 123.421 119.914 0.022 0.000 2.572 244 V HA 0.146 4.274 4.120 0.014 0.000 0.291 244 V C 1.448 177.475 176.094 -0.112 0.000 1.039 244 V CA -0.844 61.324 62.300 -0.219 0.000 1.055 244 V CB 0.379 32.203 31.823 0.001 0.000 0.969 244 V HN 1.221 nan 8.190 nan 0.000 0.482 245 C N 9.271 128.454 119.300 -0.195 0.000 2.519 245 C HA 0.144 4.613 4.460 0.014 0.000 0.402 245 C C -1.719 173.326 174.990 0.091 0.000 1.475 245 C CA -1.210 57.752 59.018 -0.093 0.000 1.504 245 C CB -0.642 26.921 27.740 -0.295 0.000 2.454 245 C HN 0.774 nan 8.230 nan 0.000 0.615 246 P HA 0.184 nan 4.420 nan 0.000 0.266 246 P C -0.146 177.245 177.300 0.150 0.000 1.215 246 P CA 0.542 63.703 63.100 0.101 0.000 0.763 246 P CB 0.581 32.314 31.700 0.055 0.000 0.806 247 T N 1.769 116.437 114.554 0.189 0.000 2.930 247 T HA 0.461 4.819 4.350 0.014 0.000 0.290 247 T C -0.451 174.285 174.700 0.059 0.000 1.052 247 T CA -0.550 61.645 62.100 0.158 0.000 1.017 247 T CB 0.846 69.849 68.868 0.225 0.000 1.137 247 T HN 0.136 nan 8.240 nan 0.000 0.511 248 S N 1.400 117.103 115.700 0.003 0.000 2.525 248 S HA 0.354 4.832 4.470 0.014 0.000 0.278 248 S C -0.283 174.203 174.600 -0.190 0.000 1.234 248 S CA -0.690 57.477 58.200 -0.056 0.000 1.058 248 S CB 0.319 63.492 63.200 -0.045 0.000 0.983 248 S HN 0.724 nan 8.310 nan 0.000 0.495 249 K N 5.701 125.942 120.400 -0.265 0.000 2.473 249 K HA 0.053 4.381 4.320 0.014 0.000 0.277 249 K C -1.964 174.333 176.600 -0.505 0.000 1.052 249 K CA -0.674 55.233 56.287 -0.633 0.000 1.114 249 K CB 0.170 32.453 32.500 -0.362 0.000 0.869 249 K HN 0.342 nan 8.250 nan 0.000 0.481 250 P HA 0.045 nan 4.420 nan 0.000 0.279 250 P C -1.047 176.213 177.300 -0.067 0.000 1.282 250 P CA -0.417 62.496 63.100 -0.311 0.000 0.788 250 P CB 0.539 32.044 31.700 -0.325 0.000 1.139 251 Q N -0.377 119.438 119.800 0.026 0.000 2.373 251 Q HA 0.296 4.644 4.340 0.014 0.000 0.255 251 Q C 0.515 176.636 176.000 0.201 0.000 0.980 251 Q CA -0.342 55.556 55.803 0.159 0.000 0.882 251 Q CB -0.203 28.606 28.738 0.119 0.000 1.249 251 Q HN 0.488 nan 8.270 nan 0.000 0.438 252 T N -0.507 114.185 114.554 0.230 0.000 2.860 252 T HA 0.068 4.427 4.350 0.014 0.000 0.299 252 T C 0.150 174.923 174.700 0.121 0.000 1.045 252 T CA -0.880 61.247 62.100 0.045 0.000 1.071 252 T CB 0.753 69.620 68.868 -0.001 0.000 0.985 252 T HN 0.353 nan 8.240 nan 0.000 0.537 253 Q N 1.592 121.370 119.800 -0.037 0.000 2.406 253 Q HA 0.500 4.849 4.340 0.014 0.000 0.242 253 Q C 0.785 176.943 176.000 0.265 0.000 1.036 253 Q CA 0.607 56.441 55.803 0.052 0.000 0.904 253 Q CB 0.466 29.156 28.738 -0.081 0.000 1.244 253 Q HN 1.300 nan 8.270 nan 0.000 0.478 254 G N 1.354 110.382 108.800 0.381 0.000 2.712 254 G HA2 -0.225 3.744 3.960 0.014 0.000 0.686 254 G HA3 -0.225 3.744 3.960 0.014 0.000 0.686 254 G C 0.328 175.427 174.900 0.330 0.000 1.321 254 G CA -0.598 44.747 45.100 0.408 0.000 0.813 254 G HN 0.555 nan 8.290 nan 0.000 0.599 255 L N 0.728 121.885 121.223 -0.110 0.000 2.131 255 L HA 0.437 4.786 4.340 0.014 0.000 0.206 255 L C 1.743 178.442 176.870 -0.286 0.000 1.087 255 L CA 1.906 56.473 54.840 -0.455 0.000 0.767 255 L CB -0.499 40.827 42.059 -1.222 0.000 0.917 255 L HN 1.327 nan 8.230 nan 0.000 0.441 256 A N -0.908 121.603 122.820 -0.517 0.000 2.610 256 A HA 0.454 4.782 4.320 0.014 0.000 0.291 256 A C -1.065 175.761 177.584 -1.262 0.000 1.086 256 A CA -0.745 50.672 52.037 -1.033 0.000 0.677 256 A CB 0.902 19.704 19.000 -0.330 0.000 1.278 256 A HN -0.047 nan 8.150 nan 0.000 0.414 257 K N 1.517 120.980 120.400 -1.561 0.000 2.437 257 K HA 0.198 4.526 4.320 0.014 0.000 0.277 257 K C -0.641 175.685 176.600 -0.456 0.000 1.073 257 K CA 1.279 57.012 56.287 -0.924 0.000 1.105 257 K CB -0.453 31.486 32.500 -0.935 0.000 0.881 257 K HN 0.541 nan 8.250 nan 0.000 0.475 258 D N 1.454 121.696 120.400 -0.264 0.000 2.772 258 D HA -0.223 4.426 4.640 0.014 0.000 0.233 258 D C -0.946 175.320 176.300 -0.057 0.000 1.143 258 D CA 1.468 55.400 54.000 -0.113 0.000 0.700 258 D CB -1.506 39.239 40.800 -0.091 0.000 1.076 258 D HN 0.616 nan 8.370 nan 0.000 0.430 259 A N -0.253 122.516 122.820 -0.086 0.000 2.252 259 A HA 0.504 4.833 4.320 0.014 0.000 0.309 259 A C 0.567 178.211 177.584 0.100 0.000 1.285 259 A CA -0.304 51.715 52.037 -0.029 0.000 0.900 259 A CB 0.821 19.722 19.000 -0.165 0.000 1.157 259 A HN 0.486 nan 8.150 nan 0.000 0.536 260 W N 2.028 123.280 121.300 -0.080 0.000 5.056 260 W HA 0.141 4.808 4.660 0.011 0.000 0.174 260 W C -0.729 175.776 176.519 -0.024 0.000 2.712 260 W CA 0.033 57.344 57.345 -0.055 0.000 2.038 260 W CB 0.052 29.487 29.460 -0.043 0.000 1.247 260 W HN 0.646 nan 8.180 nan 0.000 0.926 261 E N 3.320 123.346 120.200 -0.290 0.000 1.941 261 E HA 0.174 4.532 4.350 0.014 0.000 0.275 261 E C 0.131 176.655 176.600 -0.128 0.000 1.113 261 E CA -0.085 56.109 56.400 -0.343 0.000 0.878 261 E CB 0.552 30.131 29.700 -0.201 0.000 1.070 261 E HN 0.240 nan 8.360 nan 0.000 0.399 262 I N 0.114 120.614 120.570 -0.117 0.000 2.566 262 I HA 0.503 4.681 4.170 0.014 0.000 0.303 262 I C -2.210 173.907 176.117 -0.000 0.000 0.983 262 I CA -2.797 58.513 61.300 0.017 0.000 1.235 262 I CB 0.929 39.002 38.000 0.122 0.000 1.386 262 I HN 0.127 nan 8.210 nan 0.000 0.494 263 P HA 0.122 nan 4.420 nan 0.000 0.271 263 P C -0.013 177.273 177.300 -0.023 0.000 1.218 263 P CA -0.260 62.829 63.100 -0.019 0.000 0.780 263 P CB 1.165 32.854 31.700 -0.017 0.000 0.901 264 R N 1.268 121.715 120.500 -0.088 0.000 2.152 264 R HA -0.194 4.155 4.340 0.014 0.000 0.232 264 R C 1.852 178.119 176.300 -0.055 0.000 1.117 264 R CA 1.406 57.434 56.100 -0.121 0.000 0.981 264 R CB -0.192 29.967 30.300 -0.236 0.000 0.870 264 R HN 0.445 nan 8.270 nan 0.000 0.451 265 E N 0.374 120.540 120.200 -0.056 0.000 2.204 265 E HA -0.140 4.219 4.350 0.014 0.000 0.195 265 E C 1.538 178.104 176.600 -0.057 0.000 0.990 265 E CA 1.806 58.172 56.400 -0.057 0.000 0.821 265 E CB -0.077 29.585 29.700 -0.064 0.000 0.750 265 E HN 0.376 nan 8.360 nan 0.000 0.477 266 S N -0.730 114.950 115.700 -0.034 0.000 2.515 266 S HA 0.021 4.500 4.470 0.014 0.000 0.231 266 S C 0.744 175.344 174.600 0.001 0.000 0.987 266 S CA 0.018 58.166 58.200 -0.086 0.000 0.936 266 S CB -0.227 62.942 63.200 -0.051 0.000 0.766 266 S HN 0.167 nan 8.310 nan 0.000 0.528 267 L N 1.785 123.053 121.223 0.075 0.000 2.307 267 L HA 0.536 4.885 4.340 0.014 0.000 0.284 267 L C 0.418 177.298 176.870 0.017 0.000 1.023 267 L CA -0.578 54.323 54.840 0.102 0.000 0.810 267 L CB 1.401 43.568 42.059 0.181 0.000 1.231 267 L HN 0.033 nan 8.230 nan 0.000 0.423 268 R N 4.216 124.707 120.500 -0.015 0.000 2.320 268 R HA 0.441 4.790 4.340 0.014 0.000 0.319 268 R C -1.014 175.218 176.300 -0.113 0.000 0.969 268 R CA -0.690 55.369 56.100 -0.069 0.000 0.857 268 R CB 1.179 31.442 30.300 -0.063 0.000 1.160 268 R HN 0.575 nan 8.270 nan 0.000 0.491 269 L N 5.241 126.322 121.223 -0.238 0.000 2.407 269 L HA 0.082 4.430 4.340 0.014 0.000 0.282 269 L C 1.641 178.300 176.870 -0.352 0.000 1.110 269 L CA 0.264 54.842 54.840 -0.436 0.000 0.863 269 L CB 0.437 41.889 42.059 -1.012 0.000 1.207 269 L HN 0.702 nan 8.230 nan 0.000 0.454 270 E N 2.268 122.438 120.200 -0.049 0.000 2.256 270 E HA 0.114 4.473 4.350 0.014 0.000 0.198 270 E C 0.066 176.858 176.600 0.320 0.000 0.908 270 E CA 0.087 56.532 56.400 0.075 0.000 0.915 270 E CB 0.591 30.305 29.700 0.025 0.000 0.890 270 E HN 0.342 nan 8.360 nan 0.000 0.484 271 V N 1.935 122.081 119.914 0.387 0.000 2.540 271 V HA 0.251 4.380 4.120 0.014 0.000 0.302 271 V C -0.631 175.567 176.094 0.174 0.000 1.035 271 V CA -1.084 61.376 62.300 0.267 0.000 0.873 271 V CB 1.751 33.631 31.823 0.096 0.000 0.992 271 V HN 0.092 nan 8.190 nan 0.000 0.428 272 K N 3.825 124.096 120.400 -0.216 0.000 2.349 272 K HA 0.410 4.739 4.320 0.014 0.000 0.288 272 K C 0.339 176.770 176.600 -0.282 0.000 1.058 272 K CA 0.151 56.055 56.287 -0.637 0.000 0.953 272 K CB 0.594 32.603 32.500 -0.818 0.000 0.997 272 K HN 0.625 nan 8.250 nan 0.000 0.477 273 L N 2.230 123.310 121.223 -0.237 0.000 2.515 273 L HA 0.387 4.736 4.340 0.014 0.000 0.223 273 L C 0.941 177.756 176.870 -0.091 0.000 1.079 273 L CA 0.151 54.946 54.840 -0.075 0.000 0.857 273 L CB 0.362 42.446 42.059 0.043 0.000 1.050 273 L HN 0.858 nan 8.230 nan 0.000 0.476 274 G N -0.316 108.384 108.800 -0.167 0.000 2.338 274 G HA2 0.385 4.353 3.960 0.014 0.000 0.295 274 G HA3 0.385 4.353 3.960 0.014 0.000 0.295 274 G C -2.234 172.585 174.900 -0.135 0.000 1.461 274 G CA -0.417 44.614 45.100 -0.115 0.000 0.817 274 G HN -0.132 nan 8.290 nan 0.000 0.556 275 Q N -0.673 119.078 119.800 -0.082 0.000 2.372 275 Q HA 0.762 5.111 4.340 0.014 0.000 0.273 275 Q C -0.008 175.984 176.000 -0.015 0.000 1.078 275 Q CA 0.095 55.863 55.803 -0.058 0.000 0.806 275 Q CB 2.060 30.758 28.738 -0.066 0.000 1.332 275 Q HN 1.302 nan 8.270 nan 0.000 0.435 276 G N -0.124 108.683 108.800 0.013 0.000 3.105 276 G HA2 0.374 4.343 3.960 0.014 0.000 0.277 276 G HA3 0.374 4.343 3.960 0.014 0.000 0.277 276 G C -0.032 174.867 174.900 -0.000 0.000 1.375 276 G CA -0.281 44.842 45.100 0.039 0.000 0.962 276 G HN 1.037 nan 8.290 nan 0.000 0.541 277 C N -1.655 117.619 119.300 -0.042 0.000 2.578 277 C HA 0.571 5.040 4.460 0.014 0.000 0.285 277 C C 1.059 175.655 174.990 -0.656 0.000 1.297 277 C CA -0.350 58.484 59.018 -0.307 0.000 1.690 277 C CB -2.192 25.320 27.740 -0.380 0.000 1.773 277 C HN 0.396 nan 8.230 nan 0.000 0.594 278 F N 0.806 120.764 119.950 0.013 0.000 2.675 278 F HA 0.517 5.045 4.527 0.002 0.000 0.315 278 F C 1.400 177.210 175.800 0.016 0.000 0.888 278 F CA 0.598 58.607 58.000 0.015 0.000 1.100 278 F CB -0.020 38.989 39.000 0.016 0.000 0.908 278 F HN 0.412 nan 8.300 nan 0.000 0.657 279 G N -0.160 108.758 108.800 0.196 0.000 2.561 279 G HA2 0.501 4.469 3.960 0.014 0.000 0.310 279 G HA3 0.501 4.469 3.960 0.014 0.000 0.310 279 G C -1.658 173.295 174.900 0.088 0.000 1.292 279 G CA -0.762 44.413 45.100 0.126 0.000 0.811 279 G HN -0.059 nan 8.290 nan 0.000 0.482 280 E N -1.125 119.130 120.200 0.092 0.000 2.227 280 E HA 0.602 4.961 4.350 0.014 0.000 0.268 280 E C -1.024 175.617 176.600 0.068 0.000 0.990 280 E CA -0.835 55.591 56.400 0.043 0.000 0.856 280 E CB 2.750 32.501 29.700 0.085 0.000 1.159 280 E HN 0.199 nan 8.360 nan 0.000 0.401 281 V N 1.708 121.604 119.914 -0.031 0.000 2.487 281 V HA 0.361 4.489 4.120 0.014 0.000 0.298 281 V C -1.169 174.915 176.094 -0.016 0.000 1.028 281 V CA -0.807 61.518 62.300 0.041 0.000 0.860 281 V CB 0.624 32.469 31.823 0.037 0.000 0.991 281 V HN 0.614 nan 8.190 nan 0.000 0.427 282 W N 3.358 124.639 121.300 -0.033 0.000 2.799 282 W HA 0.691 5.366 4.660 0.025 0.000 0.349 282 W C -0.034 176.469 176.519 -0.028 0.000 1.100 282 W CA -0.741 56.581 57.345 -0.038 0.000 1.174 282 W CB 1.773 31.184 29.460 -0.082 0.000 1.427 282 W HN 0.290 nan 8.180 nan 0.000 0.547 283 M N 2.369 122.096 119.600 0.211 0.000 2.209 283 M HA 0.643 5.132 4.480 0.014 0.000 0.355 283 M C -0.126 176.174 176.300 -0.000 0.000 1.171 283 M CA 0.302 55.581 55.300 -0.034 0.000 1.069 283 M CB 0.648 33.071 32.600 -0.295 0.000 1.622 283 M HN 0.701 nan 8.290 nan 0.000 0.459 284 G N 2.301 111.067 108.800 -0.057 0.000 2.815 284 G HA2 0.672 4.641 3.960 0.014 0.000 0.305 284 G HA3 0.672 4.641 3.960 0.014 0.000 0.305 284 G C -1.440 173.446 174.900 -0.023 0.000 1.277 284 G CA -0.354 44.726 45.100 -0.032 0.000 0.795 284 G HN 0.701 nan 8.290 nan 0.000 0.528 285 T N -3.074 111.485 114.554 0.009 0.000 2.912 285 T HA 0.546 4.904 4.350 0.014 0.000 0.299 285 T C -1.766 173.005 174.700 0.119 0.000 1.052 285 T CA -0.478 61.650 62.100 0.045 0.000 0.996 285 T CB 2.428 71.296 68.868 -0.000 0.000 1.070 285 T HN 0.791 nan 8.240 nan 0.000 0.465 286 W N 3.082 124.347 121.300 -0.058 0.000 2.433 286 W HA 0.540 5.208 4.660 0.015 0.000 0.315 286 W C 0.116 176.593 176.519 -0.069 0.000 1.087 286 W CA -0.326 56.981 57.345 -0.064 0.000 1.205 286 W CB 0.467 29.880 29.460 -0.080 0.000 1.288 286 W HN 0.949 nan 8.180 nan 0.000 0.504 287 N N 3.591 121.862 118.700 -0.716 0.000 2.708 287 N HA -0.218 4.531 4.740 0.014 0.000 0.251 287 N C 1.019 176.322 175.510 -0.345 0.000 1.123 287 N CA 2.444 55.066 53.050 -0.714 0.000 0.739 287 N CB -1.281 36.531 38.487 -1.125 0.000 1.113 287 N HN 1.209 nan 8.380 nan 0.000 0.561 288 G N -2.754 105.924 108.800 -0.203 0.000 2.328 288 G HA2 -0.432 3.536 3.960 0.014 0.000 0.256 288 G HA3 -0.432 3.536 3.960 0.014 0.000 0.256 288 G C 1.096 175.940 174.900 -0.093 0.000 1.014 288 G CA 1.859 46.883 45.100 -0.127 0.000 0.620 288 G HN 0.914 nan 8.290 nan 0.000 0.530 289 T N -2.431 112.062 114.554 -0.102 0.000 2.925 289 T HA 0.335 4.693 4.350 0.014 0.000 0.245 289 T C 1.115 175.810 174.700 -0.008 0.000 1.025 289 T CA 1.613 63.674 62.100 -0.065 0.000 1.149 289 T CB 0.053 68.868 68.868 -0.089 0.000 0.866 289 T HN 0.584 nan 8.240 nan 0.000 0.437 290 T N 2.730 117.319 114.554 0.057 0.000 2.767 290 T HA 0.606 4.964 4.350 0.014 0.000 0.284 290 T C -0.355 174.397 174.700 0.087 0.000 0.973 290 T CA -0.768 61.387 62.100 0.092 0.000 0.996 290 T CB 1.703 70.671 68.868 0.167 0.000 0.927 290 T HN 0.039 nan 8.240 nan 0.000 0.456 291 R N 2.415 122.957 120.500 0.070 0.000 2.484 291 R HA 0.365 4.714 4.340 0.014 0.000 0.293 291 R C -0.089 176.282 176.300 0.118 0.000 1.023 291 R CA -0.035 56.102 56.100 0.062 0.000 1.037 291 R CB -0.423 29.928 30.300 0.084 0.000 0.951 291 R HN 0.623 nan 8.270 nan 0.000 0.418 292 V N -0.012 119.959 119.914 0.094 0.000 3.130 292 V HA 0.936 5.065 4.120 0.014 0.000 0.310 292 V C -0.562 175.624 176.094 0.152 0.000 1.158 292 V CA -1.303 61.100 62.300 0.172 0.000 1.029 292 V CB 2.163 34.072 31.823 0.143 0.000 1.057 292 V HN 0.728 nan 8.190 nan 0.000 0.436 293 A N 2.081 125.043 122.820 0.236 0.000 2.312 293 A HA 0.925 5.253 4.320 0.014 0.000 0.326 293 A C -0.744 176.931 177.584 0.151 0.000 1.172 293 A CA -0.582 51.579 52.037 0.208 0.000 0.821 293 A CB 0.593 19.757 19.000 0.274 0.000 1.166 293 A HN 0.916 nan 8.150 nan 0.000 0.493 294 I N 1.617 122.257 120.570 0.117 0.000 2.410 294 I HA 0.335 4.514 4.170 0.014 0.000 0.286 294 I C 0.007 176.144 176.117 0.032 0.000 1.009 294 I CA -0.122 61.199 61.300 0.035 0.000 1.111 294 I CB 1.907 39.857 38.000 -0.083 0.000 1.262 294 I HN 0.651 nan 8.210 nan 0.000 0.443 295 K N 4.757 125.170 120.400 0.021 0.000 2.213 295 K HA 0.596 4.924 4.320 0.014 0.000 0.270 295 K C -0.139 176.430 176.600 -0.052 0.000 1.002 295 K CA -0.424 55.879 56.287 0.027 0.000 0.868 295 K CB 1.035 33.575 32.500 0.068 0.000 1.093 295 K HN 0.736 nan 8.250 nan 0.000 0.454 296 T N 1.499 116.024 114.554 -0.049 0.000 2.929 296 T HA 0.531 4.890 4.350 0.014 0.000 0.284 296 T C -0.243 174.492 174.700 0.059 0.000 1.014 296 T CA -0.914 61.160 62.100 -0.042 0.000 1.051 296 T CB 0.691 69.518 68.868 -0.069 0.000 1.028 296 T HN 0.409 nan 8.240 nan 0.000 0.485 297 L N 2.185 123.450 121.223 0.070 0.000 2.376 297 L HA 0.466 4.814 4.340 0.014 0.000 0.275 297 L C 0.046 176.955 176.870 0.065 0.000 0.987 297 L CA -1.245 53.632 54.840 0.062 0.000 0.828 297 L CB 1.998 44.045 42.059 -0.021 0.000 1.249 297 L HN 0.700 nan 8.230 nan 0.000 0.409 298 K N 3.302 123.752 120.400 0.084 0.000 2.524 298 K HA 0.106 4.434 4.320 0.014 0.000 0.279 298 K C -2.335 174.292 176.600 0.044 0.000 0.993 298 K CA -1.327 54.998 56.287 0.063 0.000 1.030 298 K CB -0.301 32.231 32.500 0.054 0.000 0.891 298 K HN 0.211 nan 8.250 nan 0.000 0.488 299 P HA -0.039 nan 4.420 nan 0.000 0.268 299 P C 0.785 178.099 177.300 0.023 0.000 1.205 299 P CA 0.505 63.613 63.100 0.015 0.000 0.771 299 P CB 0.850 32.554 31.700 0.007 0.000 0.858 300 G N 1.791 110.605 108.800 0.024 0.000 2.254 300 G HA2 -0.302 3.666 3.960 0.014 0.000 0.225 300 G HA3 -0.302 3.666 3.960 0.014 0.000 0.225 300 G C 1.268 176.199 174.900 0.053 0.000 1.003 300 G CA 0.482 45.602 45.100 0.033 0.000 0.622 300 G HN 0.448 nan 8.290 nan 0.000 0.507 301 T N -0.106 114.488 114.554 0.068 0.000 2.653 301 T HA 0.060 4.419 4.350 0.014 0.000 0.268 301 T C 1.020 175.779 174.700 0.099 0.000 1.035 301 T CA 1.958 64.126 62.100 0.114 0.000 1.154 301 T CB -0.016 68.940 68.868 0.147 0.000 0.862 301 T HN 0.657 nan 8.240 nan 0.000 0.441 302 M N 0.533 120.175 119.600 0.070 0.000 2.389 302 M HA 0.263 4.751 4.480 0.014 0.000 0.291 302 M C -1.151 175.193 176.300 0.073 0.000 1.128 302 M CA -0.561 54.788 55.300 0.083 0.000 0.942 302 M CB 1.870 34.538 32.600 0.112 0.000 1.783 302 M HN 0.156 nan 8.290 nan 0.000 0.501 303 S N 3.713 119.461 115.700 0.081 0.000 2.549 303 S HA 0.338 4.817 4.470 0.014 0.000 0.283 303 S C -2.186 172.483 174.600 0.116 0.000 1.320 303 S CA -0.830 57.415 58.200 0.075 0.000 1.058 303 S CB 0.417 63.656 63.200 0.065 0.000 0.882 303 S HN 0.577 nan 8.310 nan 0.000 0.498 304 P HA -0.118 nan 4.420 nan 0.000 0.221 304 P C 1.163 178.586 177.300 0.205 0.000 1.145 304 P CA 1.057 64.255 63.100 0.164 0.000 0.795 304 P CB 0.048 31.801 31.700 0.089 0.000 0.775 305 E N 0.049 120.327 120.200 0.130 0.000 2.051 305 E HA -0.067 4.291 4.350 0.014 0.000 0.189 305 E C 2.103 178.757 176.600 0.090 0.000 0.979 305 E CA 1.288 57.746 56.400 0.098 0.000 0.803 305 E CB -1.145 28.595 29.700 0.066 0.000 0.761 305 E HN 0.175 nan 8.360 nan 0.000 0.451 306 A N 1.325 124.204 122.820 0.098 0.000 1.972 306 A HA -0.145 4.184 4.320 0.014 0.000 0.219 306 A C 2.014 179.652 177.584 0.089 0.000 1.169 306 A CA 1.151 53.237 52.037 0.082 0.000 0.635 306 A CB -0.762 18.288 19.000 0.085 0.000 0.810 306 A HN 0.257 nan 8.150 nan 0.000 0.446 307 F N 0.434 120.406 119.950 0.036 0.000 2.084 307 F HA -0.086 4.447 4.527 0.010 0.000 0.296 307 F C 1.862 177.702 175.800 0.066 0.000 1.111 307 F CA 1.627 59.651 58.000 0.040 0.000 1.224 307 F CB -0.423 38.595 39.000 0.029 0.000 0.991 307 F HN 0.125 nan 8.300 nan 0.000 0.471 308 L N 0.012 121.148 121.223 -0.146 0.000 2.127 308 L HA -0.255 4.094 4.340 0.014 0.000 0.211 308 L C 2.563 179.374 176.870 -0.100 0.000 1.089 308 L CA 1.475 56.234 54.840 -0.135 0.000 0.757 308 L CB -0.675 41.435 42.059 0.085 0.000 0.899 308 L HN 0.313 nan 8.230 nan 0.000 0.434 309 Q N -0.682 119.077 119.800 -0.068 0.000 2.079 309 Q HA -0.203 4.146 4.340 0.014 0.000 0.200 309 Q C 2.174 178.114 176.000 -0.099 0.000 0.974 309 Q CA 1.168 56.936 55.803 -0.058 0.000 0.840 309 Q CB 0.074 28.800 28.738 -0.020 0.000 0.898 309 Q HN 0.381 nan 8.270 nan 0.000 0.430 310 E N 0.287 120.413 120.200 -0.123 0.000 2.077 310 E HA -0.155 4.204 4.350 0.014 0.000 0.193 310 E C 1.853 178.352 176.600 -0.168 0.000 0.989 310 E CA 1.167 57.508 56.400 -0.100 0.000 0.800 310 E CB -0.181 29.487 29.700 -0.054 0.000 0.746 310 E HN 0.338 nan 8.360 nan 0.000 0.452 311 A N 0.834 123.471 122.820 -0.304 0.000 2.015 311 A HA -0.185 4.143 4.320 0.014 0.000 0.219 311 A C 2.083 179.647 177.584 -0.034 0.000 1.163 311 A CA 1.480 53.408 52.037 -0.181 0.000 0.646 311 A CB -0.368 18.430 19.000 -0.336 0.000 0.806 311 A HN 0.224 nan 8.150 nan 0.000 0.448 312 Q N -0.397 119.331 119.800 -0.119 0.000 2.331 312 Q HA -0.014 4.335 4.340 0.014 0.000 0.203 312 Q C 1.693 177.499 176.000 -0.324 0.000 0.944 312 Q CA 0.958 56.577 55.803 -0.307 0.000 0.892 312 Q CB -0.012 28.560 28.738 -0.276 0.000 0.983 312 Q HN 0.437 nan 8.270 nan 0.000 0.482 313 V N 0.924 120.655 119.914 -0.306 0.000 2.307 313 V HA -0.279 3.849 4.120 0.014 0.000 0.245 313 V C 2.321 178.099 176.094 -0.528 0.000 1.045 313 V CA 1.848 63.884 62.300 -0.440 0.000 1.024 313 V CB -0.513 30.975 31.823 -0.559 0.000 0.651 313 V HN 0.462 nan 8.190 nan 0.000 0.449 314 M N 0.540 119.872 119.600 -0.447 0.000 2.149 314 M HA -0.186 4.302 4.480 0.014 0.000 0.261 314 M C 2.101 178.228 176.300 -0.290 0.000 1.064 314 M CA 1.915 56.994 55.300 -0.369 0.000 1.102 314 M CB -0.688 31.779 32.600 -0.222 0.000 1.369 314 M HN 0.224 nan 8.290 nan 0.000 0.408 315 K N -0.252 119.989 120.400 -0.265 0.000 2.147 315 K HA -0.200 4.129 4.320 0.014 0.000 0.205 315 K C 1.872 178.319 176.600 -0.256 0.000 1.049 315 K CA 1.408 57.528 56.287 -0.279 0.000 0.936 315 K CB -0.081 32.069 32.500 -0.583 0.000 0.722 315 K HN 0.392 nan 8.250 nan 0.000 0.446 316 K N 0.378 120.619 120.400 -0.265 0.000 2.288 316 K HA 0.043 4.372 4.320 0.014 0.000 0.201 316 K C 0.305 176.846 176.600 -0.099 0.000 1.048 316 K CA 0.257 56.428 56.287 -0.193 0.000 0.956 316 K CB 0.033 32.406 32.500 -0.211 0.000 0.746 316 K HN 0.141 nan 8.250 nan 0.000 0.461 317 L N 1.443 122.606 121.223 -0.099 0.000 2.410 317 L HA 0.174 4.522 4.340 0.014 0.000 0.273 317 L C 0.147 177.050 176.870 0.054 0.000 1.152 317 L CA 0.039 54.932 54.840 0.089 0.000 0.855 317 L CB 0.578 42.657 42.059 0.034 0.000 1.129 317 L HN 0.048 nan 8.230 nan 0.000 0.463 318 R N 3.110 123.655 120.500 0.075 0.000 2.569 318 R HA 0.371 4.720 4.340 0.014 0.000 0.293 318 R C -1.439 174.626 176.300 -0.391 0.000 1.186 318 R CA -0.546 55.477 56.100 -0.129 0.000 0.956 318 R CB 1.022 31.279 30.300 -0.072 0.000 1.196 318 R HN 0.650 nan 8.270 nan 0.000 0.444 319 H N 1.825 120.618 119.070 -0.463 0.000 3.079 319 H HA 0.106 4.669 4.556 0.012 0.000 0.356 319 H C -0.091 175.082 175.328 -0.259 0.000 1.221 319 H CA -0.413 55.320 56.048 -0.524 0.000 1.185 319 H CB 2.187 31.463 29.762 -0.811 0.000 1.882 319 H HN 0.511 nan 8.280 nan 0.000 0.543 320 E N 1.577 121.450 120.200 -0.544 0.000 2.204 320 E HA -0.087 4.271 4.350 0.014 0.000 0.195 320 E C 0.444 177.019 176.600 -0.043 0.000 0.990 320 E CA 0.931 57.176 56.400 -0.259 0.000 0.821 320 E CB 0.365 29.891 29.700 -0.290 0.000 0.750 320 E HN 0.344 nan 8.360 nan 0.000 0.477 321 K N 0.039 120.565 120.400 0.210 0.000 2.498 321 K HA 0.276 4.605 4.320 0.014 0.000 0.207 321 K C 0.242 176.946 176.600 0.173 0.000 1.033 321 K CA -0.058 56.356 56.287 0.212 0.000 1.138 321 K CB 0.490 33.139 32.500 0.249 0.000 0.860 321 K HN 0.056 nan 8.250 nan 0.000 0.490 322 L N 0.420 121.731 121.223 0.146 0.000 2.362 322 L HA 0.438 4.786 4.340 0.014 0.000 0.271 322 L C -0.023 176.882 176.870 0.058 0.000 1.002 322 L CA -1.367 53.558 54.840 0.141 0.000 0.818 322 L CB 2.191 44.341 42.059 0.153 0.000 1.298 322 L HN -0.341 nan 8.230 nan 0.000 0.420 323 V N 1.831 121.792 119.914 0.078 0.000 2.572 323 V HA 0.019 4.148 4.120 0.014 0.000 0.291 323 V C 0.400 176.449 176.094 -0.075 0.000 1.039 323 V CA -0.087 62.214 62.300 0.003 0.000 1.055 323 V CB 1.133 32.983 31.823 0.045 0.000 0.969 323 V HN 0.789 nan 8.190 nan 0.000 0.482 324 Q N 3.277 122.974 119.800 -0.173 0.000 2.304 324 Q HA 0.274 4.622 4.340 0.014 0.000 0.260 324 Q C -0.691 175.142 176.000 -0.279 0.000 0.965 324 Q CA -0.726 54.919 55.803 -0.264 0.000 0.898 324 Q CB 1.108 29.606 28.738 -0.399 0.000 1.196 324 Q HN 0.649 nan 8.270 nan 0.000 0.402 325 L N 5.579 126.704 121.223 -0.164 0.000 2.268 325 L HA 0.139 4.488 4.340 0.014 0.000 0.289 325 L C -0.573 176.335 176.870 0.062 0.000 1.064 325 L CA 0.219 55.041 54.840 -0.030 0.000 0.824 325 L CB 0.147 42.237 42.059 0.051 0.000 1.202 325 L HN 0.735 nan 8.230 nan 0.000 0.433 326 Y N 4.267 124.615 120.300 0.080 0.000 2.130 326 Y HA 0.364 4.923 4.550 0.016 0.000 0.287 326 Y C 1.330 177.290 175.900 0.099 0.000 1.124 326 Y CA 0.837 58.966 58.100 0.048 0.000 1.118 326 Y CB -0.244 38.182 38.460 -0.057 0.000 0.994 326 Y HN 0.699 nan 8.280 nan 0.000 0.497 327 A N -1.439 121.475 122.820 0.156 0.000 2.581 327 A HA 0.676 5.004 4.320 0.014 0.000 0.290 327 A C -1.905 175.492 177.584 -0.311 0.000 1.119 327 A CA -0.520 51.433 52.037 -0.140 0.000 0.670 327 A CB 1.297 20.165 19.000 -0.220 0.000 1.280 327 A HN -0.128 nan 8.150 nan 0.000 0.425 328 V N 0.166 119.758 119.914 -0.536 0.000 2.851 328 V HA 0.546 4.675 4.120 0.014 0.000 0.307 328 V C -1.297 174.650 176.094 -0.246 0.000 1.129 328 V CA -0.439 61.641 62.300 -0.368 0.000 0.932 328 V CB 2.160 33.642 31.823 -0.568 0.000 1.024 328 V HN 0.926 nan 8.190 nan 0.000 0.426 329 V N 6.005 125.864 119.914 -0.092 0.000 2.318 329 V HA 0.303 4.431 4.120 0.014 0.000 0.271 329 V C 1.011 177.035 176.094 -0.117 0.000 1.030 329 V CA 0.260 62.481 62.300 -0.131 0.000 0.844 329 V CB 0.989 32.682 31.823 -0.217 0.000 1.015 329 V HN 1.011 nan 8.190 nan 0.000 0.460 330 S N 3.033 118.682 115.700 -0.085 0.000 2.388 330 S HA 0.003 4.482 4.470 0.014 0.000 0.223 330 S C 0.800 175.377 174.600 -0.039 0.000 1.034 330 S CA 0.285 58.486 58.200 0.002 0.000 0.963 330 S CB 0.080 63.304 63.200 0.041 0.000 0.827 330 S HN 0.872 nan 8.310 nan 0.000 0.481 331 E N 1.731 121.888 120.200 -0.072 0.000 2.447 331 E HA 0.044 4.403 4.350 0.014 0.000 0.259 331 E C -0.027 176.505 176.600 -0.114 0.000 1.196 331 E CA 0.367 56.721 56.400 -0.077 0.000 0.995 331 E CB 0.327 29.977 29.700 -0.084 0.000 0.974 331 E HN 0.217 nan 8.360 nan 0.000 0.465 332 E N 1.949 122.096 120.200 -0.089 0.000 2.042 332 E HA 0.193 4.552 4.350 0.014 0.000 0.260 332 E C -2.122 174.428 176.600 -0.083 0.000 0.975 332 E CA -1.653 54.696 56.400 -0.084 0.000 0.799 332 E CB 0.618 30.290 29.700 -0.048 0.000 1.131 332 E HN 0.224 nan 8.360 nan 0.000 0.423 333 P HA 0.383 nan 4.420 nan 0.000 0.304 333 P C -0.272 176.973 177.300 -0.092 0.000 1.385 333 P CA -0.531 62.533 63.100 -0.060 0.000 0.896 333 P CB 0.856 32.568 31.700 0.021 0.000 0.958 334 I N 3.967 124.482 120.570 -0.093 0.000 2.598 334 I HA 0.008 4.186 4.170 0.014 0.000 0.284 334 I C 0.092 176.294 176.117 0.142 0.000 1.140 334 I CA 0.220 61.415 61.300 -0.175 0.000 1.420 334 I CB 0.061 37.732 38.000 -0.548 0.000 1.387 334 I HN 0.268 nan 8.210 nan 0.000 0.553 335 Y N 6.702 126.900 120.300 -0.169 0.000 2.387 335 Y HA 0.572 5.135 4.550 0.021 0.000 0.336 335 Y C 0.173 176.041 175.900 -0.054 0.000 1.067 335 Y CA -1.494 56.552 58.100 -0.091 0.000 1.114 335 Y CB 1.243 39.666 38.460 -0.062 0.000 1.208 335 Y HN 0.293 nan 8.280 nan 0.000 0.458 336 I N 3.424 124.073 120.570 0.132 0.000 2.411 336 I HA 0.338 4.516 4.170 0.014 0.000 0.284 336 I C -1.034 175.148 176.117 0.108 0.000 1.012 336 I CA -0.805 60.578 61.300 0.138 0.000 1.119 336 I CB 1.542 39.644 38.000 0.170 0.000 1.261 336 I HN 0.136 nan 8.210 nan 0.000 0.448 337 V N 5.500 125.475 119.914 0.102 0.000 2.350 337 V HA 0.514 4.642 4.120 0.014 0.000 0.276 337 V C 0.435 176.642 176.094 0.187 0.000 1.028 337 V CA -0.251 62.124 62.300 0.126 0.000 0.860 337 V CB 1.236 33.105 31.823 0.076 0.000 0.990 337 V HN 0.893 nan 8.190 nan 0.000 0.453 338 T N 0.695 115.366 114.554 0.195 0.000 2.773 338 T HA 0.559 4.918 4.350 0.014 0.000 0.278 338 T C -0.318 174.500 174.700 0.196 0.000 1.011 338 T CA -0.845 61.326 62.100 0.118 0.000 1.014 338 T CB 1.862 70.769 68.868 0.065 0.000 1.293 338 T HN 0.734 nan 8.240 nan 0.000 0.554 339 E N 0.822 121.024 120.200 0.003 0.000 2.257 339 E HA 0.117 4.476 4.350 0.014 0.000 0.278 339 E C -1.192 175.518 176.600 0.185 0.000 1.049 339 E CA -0.758 55.722 56.400 0.134 0.000 0.876 339 E CB 0.269 29.945 29.700 -0.040 0.000 1.035 339 E HN 0.636 nan 8.360 nan 0.000 0.419 340 Y N 5.109 125.487 120.300 0.130 0.000 2.442 340 Y HA 0.182 4.741 4.550 0.015 0.000 0.330 340 Y C -0.562 175.379 175.900 0.069 0.000 1.129 340 Y CA -0.065 58.093 58.100 0.096 0.000 1.365 340 Y CB 0.629 39.152 38.460 0.106 0.000 1.233 340 Y HN 0.562 nan 8.280 nan 0.000 0.529 341 M N 6.412 125.703 119.600 -0.515 0.000 2.022 341 M HA 0.156 4.644 4.480 0.014 0.000 0.298 341 M C 0.803 176.693 176.300 -0.684 0.000 0.909 341 M CA -0.414 54.593 55.300 -0.489 0.000 0.914 341 M CB 1.769 34.242 32.600 -0.213 0.000 1.486 341 M HN 0.832 nan 8.290 nan 0.000 0.415 342 S N 1.443 116.678 115.700 -0.776 0.000 2.447 342 S HA -0.043 4.436 4.470 0.014 0.000 0.233 342 S C 1.431 175.938 174.600 -0.155 0.000 1.006 342 S CA 0.653 58.539 58.200 -0.522 0.000 0.957 342 S CB -0.106 62.986 63.200 -0.179 0.000 0.773 342 S HN 0.617 nan 8.310 nan 0.000 0.507 343 K N 1.576 121.904 120.400 -0.121 0.000 2.283 343 K HA 0.150 4.479 4.320 0.014 0.000 0.202 343 K C 1.449 178.076 176.600 0.045 0.000 1.048 343 K CA 0.706 56.995 56.287 0.003 0.000 0.948 343 K CB -0.832 31.638 32.500 -0.050 0.000 0.742 343 K HN 0.613 nan 8.250 nan 0.000 0.458 344 G N 0.921 109.698 108.800 -0.037 0.000 2.627 344 G HA2 -0.253 3.716 3.960 0.014 0.000 0.214 344 G HA3 -0.253 3.716 3.960 0.014 0.000 0.214 344 G C -0.298 174.611 174.900 0.015 0.000 1.331 344 G CA -0.223 44.885 45.100 0.013 0.000 0.891 344 G HN 0.315 nan 8.290 nan 0.000 0.539 345 S N -0.614 115.114 115.700 0.047 0.000 2.579 345 S HA 0.450 4.928 4.470 0.014 0.000 0.275 345 S C 1.724 176.374 174.600 0.083 0.000 1.345 345 S CA 0.195 58.421 58.200 0.044 0.000 1.031 345 S CB 1.340 64.565 63.200 0.042 0.000 0.892 345 S HN 1.354 nan 8.310 nan 0.000 0.529 346 L N 1.196 122.453 121.223 0.056 0.000 2.046 346 L HA -0.078 4.270 4.340 0.014 0.000 0.208 346 L C 2.374 179.333 176.870 0.148 0.000 1.077 346 L CA 1.366 56.264 54.840 0.097 0.000 0.747 346 L CB -0.563 41.528 42.059 0.053 0.000 0.896 346 L HN 0.832 nan 8.230 nan 0.000 0.432 347 L N 0.251 121.535 121.223 0.102 0.000 2.013 347 L HA -0.292 4.056 4.340 0.014 0.000 0.212 347 L C 2.033 178.967 176.870 0.107 0.000 1.073 347 L CA 2.067 56.967 54.840 0.101 0.000 0.753 347 L CB -0.811 41.293 42.059 0.075 0.000 0.890 347 L HN 0.254 nan 8.230 nan 0.000 0.432 348 D N -1.413 119.053 120.400 0.109 0.000 2.178 348 D HA -0.186 4.462 4.640 0.014 0.000 0.202 348 D C 2.035 178.405 176.300 0.116 0.000 0.974 348 D CA 1.066 55.124 54.000 0.097 0.000 0.841 348 D CB -0.185 40.670 40.800 0.091 0.000 0.953 348 D HN 0.370 nan 8.370 nan 0.000 0.478 349 F N 0.574 120.537 119.950 0.022 0.000 2.259 349 F HA -0.099 4.420 4.527 -0.013 0.000 0.298 349 F C 1.900 177.719 175.800 0.032 0.000 1.088 349 F CA 0.476 58.490 58.000 0.024 0.000 1.358 349 F CB 0.146 39.159 39.000 0.020 0.000 1.040 349 F HN -0.097 nan 8.300 nan 0.000 0.505 350 L N 0.092 121.411 121.223 0.159 0.000 2.201 350 L HA -0.079 4.270 4.340 0.014 0.000 0.212 350 L C 0.708 177.588 176.870 0.016 0.000 1.105 350 L CA 1.384 56.278 54.840 0.091 0.000 0.775 350 L CB -1.183 40.935 42.059 0.099 0.000 0.913 350 L HN -0.044 nan 8.230 nan 0.000 0.440 351 K N -1.191 119.208 120.400 -0.000 0.000 2.110 351 K HA 0.498 4.827 4.320 0.014 0.000 0.263 351 K C 0.819 177.386 176.600 -0.055 0.000 0.975 351 K CA 0.234 56.513 56.287 -0.014 0.000 0.895 351 K CB 1.041 33.545 32.500 0.008 0.000 1.060 351 K HN 0.130 nan 8.250 nan 0.000 0.448 352 G N 1.780 110.555 108.800 -0.041 0.000 2.547 352 G HA2 -0.357 3.611 3.960 0.014 0.000 0.271 352 G HA3 -0.357 3.611 3.960 0.014 0.000 0.271 352 G C 0.690 175.549 174.900 -0.068 0.000 1.209 352 G CA 0.341 45.413 45.100 -0.047 0.000 0.959 352 G HN 0.751 nan 8.290 nan 0.000 0.563 353 E N 0.100 120.257 120.200 -0.072 0.000 2.153 353 E HA -0.106 4.253 4.350 0.014 0.000 0.194 353 E C 2.844 179.372 176.600 -0.120 0.000 0.988 353 E CA 2.043 58.405 56.400 -0.063 0.000 0.811 353 E CB -0.265 29.403 29.700 -0.053 0.000 0.746 353 E HN 0.734 nan 8.360 nan 0.000 0.466 354 T N -2.180 112.219 114.554 -0.258 0.000 2.857 354 T HA -0.038 4.321 4.350 0.014 0.000 0.266 354 T C 1.903 176.344 174.700 -0.431 0.000 1.048 354 T CA 1.006 62.780 62.100 -0.543 0.000 1.139 354 T CB -0.130 68.058 68.868 -1.134 0.000 0.874 354 T HN 0.174 nan 8.240 nan 0.000 0.455 355 G N 1.168 109.819 108.800 -0.248 0.000 3.088 355 G HA2 0.121 4.090 3.960 0.014 0.000 0.217 355 G HA3 0.121 4.090 3.960 0.014 0.000 0.217 355 G C 1.268 176.151 174.900 -0.028 0.000 1.159 355 G CA 0.096 45.132 45.100 -0.108 0.000 0.760 355 G HN 0.633 nan 8.290 nan 0.000 0.550 356 K N -0.540 119.849 120.400 -0.018 0.000 2.444 356 K HA 0.122 4.451 4.320 0.014 0.000 0.193 356 K C 0.403 176.988 176.600 -0.025 0.000 1.024 356 K CA -0.049 56.231 56.287 -0.012 0.000 1.077 356 K CB -0.064 32.432 32.500 -0.006 0.000 0.833 356 K HN 0.304 nan 8.250 nan 0.000 0.517 357 Y N 1.006 121.283 120.300 -0.039 0.000 2.531 357 Y HA 0.315 4.872 4.550 0.011 0.000 0.249 357 Y C -0.133 175.776 175.900 0.015 0.000 1.168 357 Y CA -0.520 57.573 58.100 -0.012 0.000 1.226 357 Y CB 0.715 39.168 38.460 -0.011 0.000 1.177 357 Y HN -0.102 nan 8.280 nan 0.000 0.527 358 L N 1.413 122.699 121.223 0.105 0.000 2.265 358 L HA 0.393 4.742 4.340 0.014 0.000 0.288 358 L C 0.079 176.972 176.870 0.037 0.000 1.058 358 L CA -0.313 54.585 54.840 0.095 0.000 0.809 358 L CB 0.949 43.075 42.059 0.112 0.000 1.179 358 L HN -0.025 nan 8.230 nan 0.000 0.429 359 R N 1.045 121.565 120.500 0.033 0.000 2.705 359 R HA 0.313 4.661 4.340 0.014 0.000 0.246 359 R C 0.823 177.147 176.300 0.040 0.000 1.142 359 R CA -0.681 55.427 56.100 0.013 0.000 1.114 359 R CB 0.603 30.896 30.300 -0.013 0.000 1.256 359 R HN 0.438 nan 8.270 nan 0.000 0.536 360 L N 2.151 123.407 121.223 0.055 0.000 2.013 360 L HA -0.069 4.279 4.340 0.014 0.000 0.212 360 L C -1.122 175.841 176.870 0.156 0.000 1.073 360 L CA 2.106 57.016 54.840 0.116 0.000 0.753 360 L CB -0.916 41.258 42.059 0.192 0.000 0.890 360 L HN 0.592 nan 8.230 nan 0.000 0.432 361 P HA -0.209 nan 4.420 nan 0.000 0.215 361 P C 1.479 178.819 177.300 0.067 0.000 1.157 361 P CA 1.542 64.626 63.100 -0.028 0.000 0.874 361 P CB 0.000 31.552 31.700 -0.247 0.000 0.790 362 Q N -0.962 118.871 119.800 0.054 0.000 2.119 362 Q HA -0.071 4.277 4.340 0.014 0.000 0.201 362 Q C 2.175 178.226 176.000 0.086 0.000 0.972 362 Q CA 1.214 57.062 55.803 0.075 0.000 0.847 362 Q CB -0.951 27.841 28.738 0.090 0.000 0.903 362 Q HN 0.239 nan 8.270 nan 0.000 0.433 363 L N -0.827 120.446 121.223 0.083 0.000 2.093 363 L HA -0.134 4.215 4.340 0.014 0.000 0.208 363 L C 2.091 178.992 176.870 0.052 0.000 1.085 363 L CA 0.611 55.490 54.840 0.065 0.000 0.755 363 L CB -0.433 41.656 42.059 0.048 0.000 0.904 363 L HN 0.088 nan 8.230 nan 0.000 0.435 364 V N 0.081 120.036 119.914 0.069 0.000 2.515 364 V HA -0.281 3.848 4.120 0.014 0.000 0.250 364 V C 2.176 178.326 176.094 0.093 0.000 1.058 364 V CA 2.019 64.345 62.300 0.044 0.000 1.064 364 V CB -0.431 31.431 31.823 0.066 0.000 0.675 364 V HN 0.500 nan 8.190 nan 0.000 0.461 365 D N -0.114 120.355 120.400 0.114 0.000 2.117 365 D HA -0.191 4.458 4.640 0.014 0.000 0.198 365 D C 2.162 178.513 176.300 0.085 0.000 0.982 365 D CA 1.619 55.678 54.000 0.099 0.000 0.828 365 D CB -0.139 40.712 40.800 0.084 0.000 0.967 365 D HN 0.365 nan 8.370 nan 0.000 0.464 366 M N 0.052 119.697 119.600 0.075 0.000 2.117 366 M HA -0.076 4.413 4.480 0.014 0.000 0.262 366 M C 2.387 178.747 176.300 0.100 0.000 1.065 366 M CA 1.469 56.810 55.300 0.068 0.000 1.114 366 M CB -0.285 32.347 32.600 0.054 0.000 1.361 366 M HN 0.121 nan 8.290 nan 0.000 0.408 367 A N 0.665 123.550 122.820 0.108 0.000 1.877 367 A HA -0.085 4.244 4.320 0.014 0.000 0.216 367 A C 2.418 180.181 177.584 0.299 0.000 1.186 367 A CA 2.022 54.172 52.037 0.189 0.000 0.620 367 A CB -1.043 18.025 19.000 0.114 0.000 0.822 367 A HN 0.493 nan 8.150 nan 0.000 0.443 368 A N -0.683 122.256 122.820 0.198 0.000 1.940 368 A HA -0.260 4.068 4.320 0.014 0.000 0.219 368 A C 2.125 179.790 177.584 0.134 0.000 1.176 368 A CA 1.839 53.974 52.037 0.163 0.000 0.631 368 A CB -0.617 18.455 19.000 0.120 0.000 0.814 368 A HN 0.691 nan 8.150 nan 0.000 0.446 369 Q N -0.648 119.224 119.800 0.120 0.000 2.079 369 Q HA -0.093 4.255 4.340 0.014 0.000 0.200 369 Q C 2.043 178.105 176.000 0.103 0.000 0.974 369 Q CA 1.529 57.393 55.803 0.101 0.000 0.840 369 Q CB -0.335 28.449 28.738 0.076 0.000 0.898 369 Q HN 0.758 nan 8.270 nan 0.000 0.430 370 I N 0.762 121.416 120.570 0.139 0.000 2.226 370 I HA -0.279 3.900 4.170 0.014 0.000 0.245 370 I C 2.431 178.588 176.117 0.067 0.000 1.100 370 I CA 1.020 62.407 61.300 0.145 0.000 1.374 370 I CB -0.411 37.754 38.000 0.274 0.000 1.057 370 I HN 0.155 nan 8.210 nan 0.000 0.413 371 A N -0.257 122.616 122.820 0.087 0.000 1.933 371 A HA -0.233 4.095 4.320 0.014 0.000 0.218 371 A C 2.484 180.031 177.584 -0.062 0.000 1.175 371 A CA 2.112 54.086 52.037 -0.105 0.000 0.628 371 A CB -0.803 18.145 19.000 -0.087 0.000 0.814 371 A HN 0.397 nan 8.150 nan 0.000 0.444 372 S N -0.473 115.233 115.700 0.010 0.000 2.353 372 S HA -0.090 4.389 4.470 0.014 0.000 0.222 372 S C 2.106 176.625 174.600 -0.136 0.000 1.035 372 S CA 1.983 60.194 58.200 0.019 0.000 1.025 372 S CB -0.839 62.435 63.200 0.123 0.000 0.902 372 S HN 0.721 nan 8.310 nan 0.000 0.440 373 G N 1.549 110.273 108.800 -0.127 0.000 2.476 373 G HA2 -0.210 3.758 3.960 0.014 0.000 0.218 373 G HA3 -0.210 3.758 3.960 0.014 0.000 0.218 373 G C 1.445 176.220 174.900 -0.208 0.000 1.164 373 G CA 1.235 46.206 45.100 -0.214 0.000 0.768 373 G HN 0.458 nan 8.290 nan 0.000 0.560 374 M N 0.954 120.355 119.600 -0.331 0.000 2.319 374 M HA 0.178 4.667 4.480 0.014 0.000 0.265 374 M C 2.919 178.908 176.300 -0.519 0.000 1.068 374 M CA 0.846 55.752 55.300 -0.656 0.000 1.118 374 M CB -0.944 30.749 32.600 -1.512 0.000 1.395 374 M HN 0.326 nan 8.290 nan 0.000 0.435 375 A N -0.830 121.849 122.820 -0.235 0.000 1.969 375 A HA -0.202 4.126 4.320 0.014 0.000 0.218 375 A C 2.101 179.684 177.584 -0.002 0.000 1.169 375 A CA 1.154 53.187 52.037 -0.006 0.000 0.635 375 A CB -0.942 18.094 19.000 0.061 0.000 0.810 375 A HN 0.498 nan 8.150 nan 0.000 0.445 376 Y N 0.500 120.676 120.300 -0.207 0.000 2.163 376 Y HA -0.144 4.413 4.550 0.012 0.000 0.288 376 Y C 2.256 178.118 175.900 -0.063 0.000 1.136 376 Y CA 1.874 59.873 58.100 -0.169 0.000 1.147 376 Y CB -0.381 37.830 38.460 -0.416 0.000 0.987 376 Y HN 0.043 nan 8.280 nan 0.000 0.509 377 V N 1.055 120.932 119.914 -0.061 0.000 2.392 377 V HA -0.320 3.808 4.120 0.014 0.000 0.249 377 V C 2.377 178.448 176.094 -0.039 0.000 1.059 377 V CA 2.316 64.605 62.300 -0.018 0.000 1.051 377 V CB -0.715 31.188 31.823 0.133 0.000 0.658 377 V HN 0.557 nan 8.190 nan 0.000 0.455 378 E N 0.173 120.353 120.200 -0.033 0.000 2.047 378 E HA -0.249 4.109 4.350 0.014 0.000 0.191 378 E C 2.425 179.023 176.600 -0.003 0.000 0.987 378 E CA 1.200 57.627 56.400 0.045 0.000 0.799 378 E CB -0.102 29.686 29.700 0.147 0.000 0.752 378 E HN 0.455 nan 8.360 nan 0.000 0.449 379 R N -0.462 120.005 120.500 -0.055 0.000 2.105 379 R HA -0.046 4.303 4.340 0.014 0.000 0.239 379 R C 1.942 178.159 176.300 -0.138 0.000 1.135 379 R CA 1.550 57.603 56.100 -0.077 0.000 0.967 379 R CB 0.029 30.284 30.300 -0.075 0.000 0.861 379 R HN 0.276 nan 8.270 nan 0.000 0.442 380 M N 1.137 120.581 119.600 -0.260 0.000 2.628 380 M HA 0.008 4.497 4.480 0.014 0.000 0.232 380 M C -0.168 176.082 176.300 -0.084 0.000 1.128 380 M CA 0.473 55.622 55.300 -0.251 0.000 1.040 380 M CB -0.459 31.865 32.600 -0.460 0.000 1.608 380 M HN 0.182 nan 8.290 nan 0.000 0.507 381 N N 0.741 119.430 118.700 -0.019 0.000 2.725 381 N HA -0.256 4.492 4.740 0.014 0.000 0.251 381 N C -0.766 174.832 175.510 0.148 0.000 1.031 381 N CA 0.808 53.887 53.050 0.049 0.000 0.720 381 N CB -1.277 37.227 38.487 0.029 0.000 0.930 381 N HN 0.404 nan 8.380 nan 0.000 0.543 382 Y N -0.536 119.755 120.300 -0.015 0.000 2.753 382 Y HA 0.693 5.251 4.550 0.014 0.000 0.324 382 Y C -0.324 175.624 175.900 0.081 0.000 1.147 382 Y CA -0.897 57.219 58.100 0.026 0.000 1.173 382 Y CB 1.505 39.972 38.460 0.012 0.000 1.361 382 Y HN -0.133 nan 8.280 nan 0.000 0.545 383 V N 2.097 121.681 119.914 -0.550 0.000 2.888 383 V HA 0.218 4.347 4.120 0.014 0.000 0.309 383 V C 0.386 176.234 176.094 -0.410 0.000 1.114 383 V CA -0.756 61.348 62.300 -0.326 0.000 0.940 383 V CB 1.518 33.219 31.823 -0.203 0.000 1.021 383 V HN 0.951 nan 8.190 nan 0.000 0.426 384 H N 3.239 122.130 119.070 -0.299 0.000 2.306 384 H HA 0.125 4.686 4.556 0.009 0.000 0.307 384 H C 1.446 176.601 175.328 -0.288 0.000 1.061 384 H CA 2.131 57.899 56.048 -0.467 0.000 1.359 384 H CB 0.427 29.844 29.762 -0.574 0.000 1.407 384 H HN 0.735 nan 8.280 nan 0.000 0.517 385 R N -0.916 119.631 120.500 0.078 0.000 3.603 385 R HA -0.166 4.183 4.340 0.014 0.000 0.479 385 R C -0.530 175.872 176.300 0.170 0.000 0.745 385 R CA 1.233 57.377 56.100 0.074 0.000 1.476 385 R CB -1.408 28.704 30.300 -0.313 0.000 2.147 385 R HN 0.338 nan 8.270 nan 0.000 0.447 386 D N 0.241 120.829 120.400 0.314 0.000 3.100 386 D HA 0.167 4.816 4.640 0.014 0.000 0.350 386 D C -1.303 175.010 176.300 0.023 0.000 1.310 386 D CA -0.394 53.723 54.000 0.196 0.000 0.741 386 D CB 0.436 41.297 40.800 0.101 0.000 1.248 386 D HN 0.041 nan 8.370 nan 0.000 0.527 387 L N 2.374 123.516 121.223 -0.135 0.000 2.360 387 L HA 0.533 4.882 4.340 0.014 0.000 0.276 387 L C 0.006 176.790 176.870 -0.143 0.000 1.121 387 L CA 0.596 55.221 54.840 -0.359 0.000 0.845 387 L CB -0.032 41.881 42.059 -0.243 0.000 1.143 387 L HN 0.290 nan 8.230 nan 0.000 0.452 388 R N 3.463 123.826 120.500 -0.229 0.000 2.752 388 R HA 0.606 4.954 4.340 0.014 0.000 0.277 388 R C -0.004 176.212 176.300 -0.140 0.000 1.024 388 R CA -0.408 55.533 56.100 -0.264 0.000 0.866 388 R CB 0.396 30.087 30.300 -1.016 0.000 1.278 388 R HN 0.344 nan 8.270 nan 0.000 0.473 389 A N 0.479 123.281 122.820 -0.030 0.000 2.067 389 A HA 0.014 4.343 4.320 0.014 0.000 0.219 389 A C 2.020 179.591 177.584 -0.021 0.000 1.158 389 A CA 1.776 53.821 52.037 0.014 0.000 0.661 389 A CB -0.718 18.337 19.000 0.091 0.000 0.801 389 A HN 0.763 nan 8.150 nan 0.000 0.452 390 A N -0.140 122.627 122.820 -0.088 0.000 2.067 390 A HA -0.068 4.260 4.320 0.014 0.000 0.219 390 A C 1.359 178.912 177.584 -0.050 0.000 1.158 390 A CA 1.281 53.276 52.037 -0.070 0.000 0.661 390 A CB -0.264 18.661 19.000 -0.126 0.000 0.801 390 A HN 0.467 nan 8.150 nan 0.000 0.452 391 N N 0.004 118.661 118.700 -0.072 0.000 2.273 391 N HA 0.214 4.963 4.740 0.014 0.000 0.231 391 N C -0.692 174.814 175.510 -0.006 0.000 1.134 391 N CA 0.116 53.153 53.050 -0.020 0.000 0.856 391 N CB 0.631 39.109 38.487 -0.014 0.000 1.068 391 N HN 0.252 nan 8.380 nan 0.000 0.510 392 I N 1.566 122.129 120.570 -0.012 0.000 2.378 392 I HA 0.361 4.540 4.170 0.014 0.000 0.291 392 I C 0.160 176.274 176.117 -0.004 0.000 0.992 392 I CA -0.569 60.731 61.300 0.000 0.000 1.154 392 I CB 1.513 39.513 38.000 0.000 0.000 1.315 392 I HN -0.220 nan 8.210 nan 0.000 0.448 393 L N 5.885 127.101 121.223 -0.010 0.000 2.334 393 L HA 0.607 4.955 4.340 0.014 0.000 0.275 393 L C -0.266 176.543 176.870 -0.101 0.000 1.036 393 L CA -1.014 53.800 54.840 -0.045 0.000 0.807 393 L CB 2.101 44.139 42.059 -0.035 0.000 1.231 393 L HN 0.196 nan 8.230 nan 0.000 0.438 394 V N 1.515 121.325 119.914 -0.174 0.000 2.435 394 V HA 0.639 4.767 4.120 0.014 0.000 0.290 394 V C 0.601 176.539 176.094 -0.259 0.000 1.030 394 V CA -0.269 61.849 62.300 -0.305 0.000 0.881 394 V CB 1.358 32.785 31.823 -0.660 0.000 0.983 394 V HN 0.942 nan 8.190 nan 0.000 0.445 395 G N 2.881 111.552 108.800 -0.213 0.000 2.971 395 G HA2 0.566 4.535 3.960 0.014 0.000 0.235 395 G HA3 0.566 4.535 3.960 0.014 0.000 0.235 395 G C -0.680 174.136 174.900 -0.139 0.000 1.351 395 G CA -0.476 44.532 45.100 -0.154 0.000 1.039 395 G HN 0.566 nan 8.290 nan 0.000 0.563 396 E N 0.349 120.500 120.200 -0.083 0.000 2.383 396 E HA 0.206 4.564 4.350 0.014 0.000 0.264 396 E C 0.221 176.794 176.600 -0.044 0.000 1.050 396 E CA 0.092 56.462 56.400 -0.050 0.000 0.896 396 E CB 0.273 29.957 29.700 -0.027 0.000 0.982 396 E HN 0.412 nan 8.360 nan 0.000 0.424 397 N N 3.106 121.792 118.700 -0.023 0.000 2.754 397 N HA -0.245 4.504 4.740 0.014 0.000 0.248 397 N C -0.424 175.075 175.510 -0.018 0.000 1.093 397 N CA 1.029 54.074 53.050 -0.009 0.000 0.699 397 N CB -1.361 37.122 38.487 -0.006 0.000 1.016 397 N HN 0.665 nan 8.380 nan 0.000 0.552 398 L N -3.002 118.192 121.223 -0.048 0.000 3.843 398 L HA -0.257 4.092 4.340 0.014 0.000 0.411 398 L C 0.090 176.911 176.870 -0.082 0.000 1.205 398 L CA 0.273 55.065 54.840 -0.080 0.000 0.945 398 L CB -1.705 40.357 42.059 0.005 0.000 1.929 398 L HN 0.094 nan 8.230 nan 0.000 0.934 399 V N 0.025 119.884 119.914 -0.090 0.000 2.655 399 V HA 0.006 4.135 4.120 0.014 0.000 0.300 399 V C 0.821 176.858 176.094 -0.095 0.000 1.044 399 V CA 0.380 62.638 62.300 -0.070 0.000 1.095 399 V CB 1.284 33.069 31.823 -0.062 0.000 0.952 399 V HN 0.441 nan 8.190 nan 0.000 0.485 400 C N 6.077 125.348 119.300 -0.048 0.000 2.455 400 C HA 0.587 5.056 4.460 0.014 0.000 0.320 400 C C 0.052 175.042 174.990 -0.001 0.000 1.226 400 C CA -1.239 57.756 59.018 -0.039 0.000 1.569 400 C CB 1.052 28.786 27.740 -0.010 0.000 2.200 400 C HN 0.851 nan 8.230 nan 0.000 0.491 401 K N 1.987 122.388 120.400 0.001 0.000 2.378 401 K HA 0.594 4.922 4.320 0.014 0.000 0.252 401 K C -1.064 175.576 176.600 0.066 0.000 0.931 401 K CA -0.544 55.766 56.287 0.038 0.000 0.794 401 K CB 2.110 34.624 32.500 0.023 0.000 1.181 401 K HN 0.443 nan 8.250 nan 0.000 0.425 402 V N 2.669 122.649 119.914 0.111 0.000 2.521 402 V HA 0.320 4.448 4.120 0.014 0.000 0.286 402 V C 0.277 176.542 176.094 0.284 0.000 1.034 402 V CA 0.051 62.438 62.300 0.146 0.000 1.045 402 V CB 0.726 32.633 31.823 0.141 0.000 0.974 402 V HN 0.947 nan 8.190 nan 0.000 0.480 403 A N 3.100 126.078 122.820 0.264 0.000 2.475 403 A HA 0.663 4.992 4.320 0.014 0.000 0.281 403 A C 0.041 177.836 177.584 0.351 0.000 1.263 403 A CA -0.557 51.658 52.037 0.297 0.000 0.776 403 A CB 0.726 19.819 19.000 0.155 0.000 1.347 403 A HN 0.778 nan 8.150 nan 0.000 0.443 404 D N -0.322 120.234 120.400 0.259 0.000 2.720 404 D HA -0.149 4.500 4.640 0.014 0.000 0.229 404 D C -0.755 175.592 176.300 0.078 0.000 1.198 404 D CA 0.977 55.079 54.000 0.171 0.000 0.639 404 D CB -1.014 39.853 40.800 0.113 0.000 1.003 404 D HN 0.319 nan 8.370 nan 0.000 0.411 405 F N 0.629 120.432 119.950 -0.245 0.000 2.635 405 F HA 0.110 4.646 4.527 0.015 0.000 0.379 405 F C 2.099 177.653 175.800 -0.410 0.000 1.094 405 F CA 0.438 58.047 58.000 -0.650 0.000 1.300 405 F CB 0.416 39.195 39.000 -0.368 0.000 1.035 405 F HN 0.081 nan 8.300 nan 0.000 0.581 406 G N 5.377 113.931 108.800 -0.410 0.000 3.180 406 G HA2 0.153 4.121 3.960 0.014 0.000 0.252 406 G HA3 0.153 4.121 3.960 0.014 0.000 0.252 406 G C 1.133 175.894 174.900 -0.232 0.000 0.871 406 G CA -0.264 44.668 45.100 -0.281 0.000 1.979 406 G HN 0.742 nan 8.290 nan 0.000 0.624 407 L N 0.256 121.415 121.223 -0.108 0.000 2.191 407 L HA -0.103 4.246 4.340 0.014 0.000 0.212 407 L C 2.677 179.516 176.870 -0.052 0.000 1.103 407 L CA 1.229 56.059 54.840 -0.018 0.000 0.769 407 L CB -0.058 42.057 42.059 0.094 0.000 0.908 407 L HN 0.460 nan 8.230 nan 0.000 0.438 408 A N -0.666 122.055 122.820 -0.165 0.000 2.415 408 A HA 0.177 4.506 4.320 0.014 0.000 0.248 408 A C 0.998 178.445 177.584 -0.228 0.000 1.299 408 A CA -0.142 51.790 52.037 -0.175 0.000 0.899 408 A CB -0.148 18.691 19.000 -0.268 0.000 0.997 408 A HN 0.201 nan 8.150 nan 0.000 0.506 425 P HA 0.267 nan 4.420 nan 0.000 0.226 425 P C 1.150 178.696 177.300 0.409 0.000 1.783 425 P CA 0.071 63.372 63.100 0.336 0.000 0.980 425 P CB -0.021 31.789 31.700 0.183 0.000 1.967 426 I N 0.482 121.219 120.570 0.278 0.000 2.493 426 I HA -0.152 4.026 4.170 0.014 0.000 0.254 426 I C 1.785 177.998 176.117 0.161 0.000 1.160 426 I CA 1.118 62.517 61.300 0.164 0.000 1.445 426 I CB -0.838 37.194 38.000 0.052 0.000 1.086 426 I HN 0.214 nan 8.210 nan 0.000 0.433 427 K N -0.621 119.910 120.400 0.217 0.000 2.362 427 K HA -0.130 4.199 4.320 0.014 0.000 0.200 427 K C 1.605 178.264 176.600 0.098 0.000 1.046 427 K CA 0.849 57.163 56.287 0.043 0.000 0.952 427 K CB 0.036 32.424 32.500 -0.187 0.000 0.753 427 K HN 0.427 nan 8.250 nan 0.000 0.466 428 W N 0.987 122.435 121.300 0.247 0.000 3.127 428 W HA 0.126 4.826 4.660 0.065 0.000 0.344 428 W C -0.063 176.639 176.519 0.305 0.000 1.151 428 W CA -0.200 57.331 57.345 0.309 0.000 1.765 428 W CB 0.524 30.124 29.460 0.234 0.000 1.085 428 W HN -0.204 nan 8.180 nan 0.000 0.596 429 T N 1.655 116.406 114.554 0.328 0.000 2.771 429 T HA 0.485 4.844 4.350 0.014 0.000 0.291 429 T C 0.435 174.900 174.700 -0.393 0.000 0.954 429 T CA -0.284 61.852 62.100 0.061 0.000 1.045 429 T CB 1.848 70.745 68.868 0.048 0.000 0.917 429 T HN -0.015 nan 8.240 nan 0.000 0.484 430 A N 5.574 128.014 122.820 -0.632 0.000 2.520 430 A HA 0.325 4.654 4.320 0.014 0.000 0.235 430 A C -1.074 175.989 177.584 -0.868 0.000 1.065 430 A CA -1.055 50.249 52.037 -1.221 0.000 0.764 430 A CB -0.143 18.473 19.000 -0.639 0.000 1.002 430 A HN 0.520 nan 8.150 nan 0.000 0.502 431 P HA -0.218 nan 4.420 nan 0.000 0.215 431 P C 1.344 178.353 177.300 -0.485 0.000 1.157 431 P CA 1.723 64.476 63.100 -0.579 0.000 0.874 431 P CB 0.071 31.494 31.700 -0.462 0.000 0.790 432 E N 0.048 120.022 120.200 -0.376 0.000 2.347 432 E HA -0.081 4.277 4.350 0.014 0.000 0.196 432 E C 1.703 178.135 176.600 -0.280 0.000 1.008 432 E CA 1.362 57.636 56.400 -0.209 0.000 0.852 432 E CB -0.893 28.808 29.700 0.001 0.000 0.783 432 E HN 0.157 nan 8.360 nan 0.000 0.505 433 A N 1.561 124.102 122.820 -0.465 0.000 1.903 433 A HA 0.299 4.627 4.320 0.014 0.000 0.213 433 A C 2.436 179.631 177.584 -0.648 0.000 1.185 433 A CA 1.433 53.007 52.037 -0.772 0.000 0.628 433 A CB -0.456 17.863 19.000 -1.134 0.000 0.830 433 A HN 0.374 nan 8.150 nan 0.000 0.446 434 A N -0.363 122.178 122.820 -0.465 0.000 1.930 434 A HA 0.148 4.476 4.320 0.014 0.000 0.215 434 A C 2.097 179.518 177.584 -0.273 0.000 1.176 434 A CA 1.178 53.048 52.037 -0.280 0.000 0.632 434 A CB -0.440 18.416 19.000 -0.240 0.000 0.819 434 A HN 0.423 nan 8.150 nan 0.000 0.445 435 L N -2.507 118.450 121.223 -0.443 0.000 2.131 435 L HA -0.047 4.301 4.340 0.014 0.000 0.206 435 L C 1.434 177.991 176.870 -0.522 0.000 1.087 435 L CA 1.044 55.515 54.840 -0.616 0.000 0.767 435 L CB -0.185 41.227 42.059 -1.078 0.000 0.917 435 L HN 0.539 nan 8.230 nan 0.000 0.441 436 Y N -1.394 118.848 120.300 -0.097 0.000 2.563 436 Y HA 0.398 4.957 4.550 0.016 0.000 0.250 436 Y C 1.500 177.380 175.900 -0.032 0.000 1.126 436 Y CA -0.257 57.809 58.100 -0.057 0.000 1.231 436 Y CB 0.213 38.637 38.460 -0.060 0.000 1.288 436 Y HN 0.111 nan 8.280 nan 0.000 0.537 437 G N 1.447 110.274 108.800 0.045 0.000 2.143 437 G HA2 -0.300 3.669 3.960 0.014 0.000 0.248 437 G HA3 -0.300 3.669 3.960 0.014 0.000 0.248 437 G C 0.243 175.230 174.900 0.146 0.000 0.991 437 G CA -0.263 44.917 45.100 0.135 0.000 0.689 437 G HN 0.323 nan 8.290 nan 0.000 0.522 438 R N 0.040 120.530 120.500 -0.016 0.000 2.870 438 R HA 0.391 4.739 4.340 0.014 0.000 0.254 438 R C -0.637 175.622 176.300 -0.068 0.000 1.392 438 R CA -0.268 55.844 56.100 0.020 0.000 1.322 438 R CB -0.111 30.207 30.300 0.030 0.000 1.205 438 R HN 0.220 nan 8.270 nan 0.000 0.597 439 F N 1.508 121.478 119.950 0.033 0.000 2.404 439 F HA 0.173 4.706 4.527 0.011 0.000 0.358 439 F C 1.300 177.117 175.800 0.029 0.000 1.120 439 F CA -0.084 57.933 58.000 0.028 0.000 1.144 439 F CB 1.297 40.306 39.000 0.017 0.000 1.133 439 F HN 0.313 nan 8.300 nan 0.000 0.495 440 T N -0.143 114.526 114.554 0.191 0.000 2.831 440 T HA 0.357 4.716 4.350 0.014 0.000 0.287 440 T C 0.660 175.455 174.700 0.159 0.000 1.070 440 T CA -0.690 61.494 62.100 0.140 0.000 1.010 440 T CB 1.174 70.101 68.868 0.098 0.000 1.264 440 T HN 0.341 nan 8.240 nan 0.000 0.532 441 I N 0.733 121.391 120.570 0.147 0.000 2.454 441 I HA -0.015 4.163 4.170 0.014 0.000 0.254 441 I C 1.973 178.225 176.117 0.225 0.000 1.156 441 I CA 1.480 62.907 61.300 0.212 0.000 1.433 441 I CB -0.459 37.660 38.000 0.199 0.000 1.082 441 I HN 0.497 nan 8.210 nan 0.000 0.432 442 K N 0.264 120.747 120.400 0.138 0.000 2.155 442 K HA 0.009 4.338 4.320 0.014 0.000 0.203 442 K C 2.291 178.986 176.600 0.157 0.000 1.052 442 K CA 1.408 57.756 56.287 0.101 0.000 0.948 442 K CB -0.739 31.800 32.500 0.066 0.000 0.728 442 K HN 0.539 nan 8.250 nan 0.000 0.448 443 S N 1.087 116.880 115.700 0.156 0.000 2.428 443 S HA -0.095 4.384 4.470 0.014 0.000 0.230 443 S C 1.403 176.184 174.600 0.301 0.000 1.014 443 S CA 0.930 59.230 58.200 0.167 0.000 0.957 443 S CB -0.099 63.111 63.200 0.016 0.000 0.784 443 S HN 0.123 nan 8.310 nan 0.000 0.499 444 D N 1.710 122.306 120.400 0.326 0.000 2.144 444 D HA -0.003 4.646 4.640 0.014 0.000 0.200 444 D C 2.070 178.686 176.300 0.527 0.000 0.978 444 D CA 0.783 55.038 54.000 0.425 0.000 0.833 444 D CB -0.387 40.672 40.800 0.432 0.000 0.961 444 D HN 0.331 nan 8.370 nan 0.000 0.470 445 V N 0.966 121.054 119.914 0.291 0.000 2.343 445 V HA -0.197 3.932 4.120 0.014 0.000 0.247 445 V C 2.208 178.444 176.094 0.237 0.000 1.051 445 V CA 1.211 63.495 62.300 -0.028 0.000 1.036 445 V CB -0.491 31.152 31.823 -0.300 0.000 0.654 445 V HN 0.374 nan 8.190 nan 0.000 0.451 446 W N 1.479 122.880 121.300 0.168 0.000 2.317 446 W HA -0.250 4.415 4.660 0.007 0.000 0.318 446 W C 2.564 179.322 176.519 0.398 0.000 1.227 446 W CA 2.429 59.957 57.345 0.305 0.000 1.269 446 W CB -0.737 28.871 29.460 0.247 0.000 1.155 446 W HN 0.352 nan 8.180 nan 0.000 0.484 447 S N 0.699 116.841 115.700 0.736 0.000 2.383 447 S HA -0.258 4.221 4.470 0.014 0.000 0.229 447 S C 1.587 176.491 174.600 0.507 0.000 1.030 447 S CA 1.687 60.273 58.200 0.643 0.000 1.002 447 S CB -1.149 62.358 63.200 0.513 0.000 0.829 447 S HN 0.325 nan 8.310 nan 0.000 0.467 448 F N 2.630 122.768 119.950 0.315 0.000 2.126 448 F HA -0.037 4.498 4.527 0.013 0.000 0.299 448 F C 2.320 178.185 175.800 0.108 0.000 1.096 448 F CA 1.197 59.333 58.000 0.226 0.000 1.255 448 F CB -0.987 38.181 39.000 0.280 0.000 0.997 448 F HN 0.224 nan 8.300 nan 0.000 0.479 449 G N 0.980 109.817 108.800 0.063 0.000 2.440 449 G HA2 -0.251 3.717 3.960 0.014 0.000 0.218 449 G HA3 -0.251 3.717 3.960 0.014 0.000 0.218 449 G C 1.637 176.578 174.900 0.068 0.000 1.154 449 G CA 1.150 46.092 45.100 -0.264 0.000 0.767 449 G HN 0.359 nan 8.290 nan 0.000 0.552 450 I N 0.622 121.418 120.570 0.375 0.000 2.315 450 I HA -0.052 4.126 4.170 0.014 0.000 0.248 450 I C 2.557 178.768 176.117 0.156 0.000 1.117 450 I CA 0.613 62.063 61.300 0.249 0.000 1.404 450 I CB -1.102 36.968 38.000 0.118 0.000 1.071 450 I HN 0.154 nan 8.210 nan 0.000 0.419 451 L N 1.019 122.349 121.223 0.177 0.000 2.131 451 L HA -0.119 4.229 4.340 0.014 0.000 0.210 451 L C 2.256 179.065 176.870 -0.102 0.000 1.092 451 L CA 1.617 56.513 54.840 0.093 0.000 0.759 451 L CB -0.847 41.226 42.059 0.023 0.000 0.903 451 L HN 0.124 nan 8.230 nan 0.000 0.435 452 L N -0.663 120.401 121.223 -0.265 0.000 2.093 452 L HA -0.191 4.157 4.340 0.014 0.000 0.208 452 L C 2.552 179.352 176.870 -0.117 0.000 1.085 452 L CA 1.721 56.396 54.840 -0.275 0.000 0.755 452 L CB -1.005 40.827 42.059 -0.378 0.000 0.904 452 L HN 0.516 nan 8.230 nan 0.000 0.435 453 T N -3.089 111.439 114.554 -0.044 0.000 2.867 453 T HA -0.192 4.167 4.350 0.014 0.000 0.268 453 T C 1.566 176.262 174.700 -0.007 0.000 1.057 453 T CA 1.228 63.323 62.100 -0.008 0.000 1.136 453 T CB -0.227 68.655 68.868 0.023 0.000 0.874 453 T HN 0.367 nan 8.240 nan 0.000 0.466 454 E N 0.881 121.096 120.200 0.025 0.000 2.085 454 E HA -0.036 4.323 4.350 0.014 0.000 0.194 454 E C 2.238 178.865 176.600 0.044 0.000 0.994 454 E CA 1.259 57.700 56.400 0.068 0.000 0.801 454 E CB -0.334 29.461 29.700 0.159 0.000 0.743 454 E HN 0.485 nan 8.360 nan 0.000 0.453 455 L N 0.583 121.814 121.223 0.014 0.000 2.141 455 L HA -0.117 4.231 4.340 0.014 0.000 0.209 455 L C 2.522 179.395 176.870 0.005 0.000 1.094 455 L CA 1.440 56.285 54.840 0.009 0.000 0.763 455 L CB -0.290 41.753 42.059 -0.027 0.000 0.908 455 L HN 0.279 nan 8.230 nan 0.000 0.437 456 T N -5.964 108.583 114.554 -0.012 0.000 3.086 456 T HA 0.016 4.374 4.350 0.014 0.000 0.250 456 T C 1.110 175.808 174.700 -0.004 0.000 1.074 456 T CA 0.545 62.639 62.100 -0.010 0.000 0.988 456 T CB -0.167 68.686 68.868 -0.024 0.000 0.988 456 T HN 0.310 nan 8.240 nan 0.000 0.530 457 T N -0.965 113.591 114.554 0.003 0.000 3.252 457 T HA 0.384 4.742 4.350 0.014 0.000 0.286 457 T C 0.362 175.070 174.700 0.014 0.000 1.013 457 T CA -0.714 61.387 62.100 0.002 0.000 0.914 457 T CB -0.448 68.416 68.868 -0.007 0.000 1.131 457 T HN 0.370 nan 8.240 nan 0.000 0.529 458 K N 0.720 121.133 120.400 0.022 0.000 3.209 458 K HA -0.197 4.132 4.320 0.014 0.000 0.289 458 K C 1.089 177.713 176.600 0.040 0.000 1.191 458 K CA 0.647 56.951 56.287 0.027 0.000 0.851 458 K CB -1.973 30.535 32.500 0.014 0.000 1.242 458 K HN 1.063 nan 8.250 nan 0.000 0.480 459 G N 0.348 109.181 108.800 0.054 0.000 2.141 459 G HA2 -0.333 3.636 3.960 0.014 0.000 0.231 459 G HA3 -0.333 3.636 3.960 0.014 0.000 0.231 459 G C 0.001 174.949 174.900 0.080 0.000 0.984 459 G CA 0.263 45.410 45.100 0.079 0.000 0.660 459 G HN 0.326 nan 8.290 nan 0.000 0.525 460 R N -0.030 120.500 120.500 0.049 0.000 2.640 460 R HA 0.311 4.659 4.340 0.014 0.000 0.270 460 R C 0.834 177.160 176.300 0.043 0.000 1.024 460 R CA -0.034 56.088 56.100 0.036 0.000 1.085 460 R CB 0.708 31.012 30.300 0.007 0.000 0.963 460 R HN 0.117 nan 8.270 nan 0.000 0.426 461 V N 4.975 124.917 119.914 0.047 0.000 2.673 461 V HA 0.017 4.146 4.120 0.014 0.000 0.303 461 V C -1.671 174.375 176.094 -0.081 0.000 1.046 461 V CA -1.033 61.288 62.300 0.035 0.000 1.126 461 V CB 0.503 32.365 31.823 0.065 0.000 0.934 461 V HN 0.666 nan 8.190 nan 0.000 0.487 462 P HA 0.107 nan 4.420 nan 0.000 0.268 462 P C -0.788 176.411 177.300 -0.167 0.000 1.208 462 P CA 0.017 62.892 63.100 -0.374 0.000 0.777 462 P CB -0.014 31.289 31.700 -0.662 0.000 0.875 463 Y N -1.141 119.068 120.300 -0.151 0.000 2.983 463 Y HA -0.160 4.397 4.550 0.011 0.000 0.185 463 Y C -1.848 174.002 175.900 -0.084 0.000 1.476 463 Y CA -0.506 57.536 58.100 -0.097 0.000 0.866 463 Y CB -2.448 35.937 38.460 -0.125 0.000 1.331 463 Y HN 0.369 nan 8.280 nan 0.000 0.403 464 P HA 0.310 nan 4.420 nan 0.000 0.269 464 P C 1.002 178.308 177.300 0.011 0.000 1.252 464 P CA 1.606 64.712 63.100 0.011 0.000 0.780 464 P CB 0.851 32.547 31.700 -0.006 0.000 0.829 465 G N 2.418 111.222 108.800 0.006 0.000 2.163 465 G HA2 -0.198 3.771 3.960 0.014 0.000 0.213 465 G HA3 -0.198 3.771 3.960 0.014 0.000 0.213 465 G C -0.030 174.854 174.900 -0.027 0.000 0.991 465 G CA -0.520 44.574 45.100 -0.010 0.000 0.653 465 G HN 0.427 nan 8.290 nan 0.000 0.518 466 M N 0.898 120.484 119.600 -0.022 0.000 2.472 466 M HA 0.637 5.125 4.480 0.014 0.000 0.331 466 M C 0.802 177.071 176.300 -0.052 0.000 1.170 466 M CA -1.002 54.261 55.300 -0.061 0.000 1.009 466 M CB 2.246 34.786 32.600 -0.100 0.000 1.672 466 M HN 0.411 nan 8.290 nan 0.000 0.453 467 V N -0.054 119.819 119.914 -0.068 0.000 3.109 467 V HA 0.435 4.563 4.120 0.014 0.000 0.317 467 V C 0.807 176.855 176.094 -0.076 0.000 1.074 467 V CA -0.602 61.667 62.300 -0.052 0.000 1.033 467 V CB 1.030 32.828 31.823 -0.042 0.000 1.111 467 V HN 0.875 nan 8.190 nan 0.000 0.458 468 N N 0.758 119.428 118.700 -0.049 0.000 2.091 468 N HA -0.187 4.561 4.740 0.014 0.000 0.193 468 N C 1.808 177.263 175.510 -0.091 0.000 1.021 468 N CA 2.273 55.289 53.050 -0.057 0.000 0.862 468 N CB -0.663 37.815 38.487 -0.016 0.000 1.018 468 N HN 0.803 nan 8.380 nan 0.000 0.429 469 R N 1.055 121.507 120.500 -0.080 0.000 2.066 469 R HA -0.044 4.304 4.340 0.014 0.000 0.232 469 R C 1.677 177.907 176.300 -0.116 0.000 1.131 469 R CA 1.270 57.318 56.100 -0.088 0.000 0.955 469 R CB -0.053 30.207 30.300 -0.066 0.000 0.851 469 R HN 0.332 nan 8.270 nan 0.000 0.432 470 E N -0.181 119.946 120.200 -0.123 0.000 2.058 470 E HA -0.191 4.168 4.350 0.014 0.000 0.194 470 E C 1.998 178.466 176.600 -0.219 0.000 0.997 470 E CA 1.756 58.065 56.400 -0.153 0.000 0.801 470 E CB -0.027 29.586 29.700 -0.145 0.000 0.746 470 E HN 0.149 nan 8.360 nan 0.000 0.450 471 V N 1.639 121.390 119.914 -0.272 0.000 2.295 471 V HA -0.261 3.868 4.120 0.014 0.000 0.246 471 V C 2.326 178.216 176.094 -0.340 0.000 1.049 471 V CA 1.459 63.496 62.300 -0.438 0.000 1.024 471 V CB -0.467 31.018 31.823 -0.563 0.000 0.648 471 V HN 0.345 nan 8.190 nan 0.000 0.447 472 L N 0.014 121.090 121.223 -0.245 0.000 2.046 472 L HA -0.208 4.140 4.340 0.014 0.000 0.208 472 L C 2.305 179.076 176.870 -0.166 0.000 1.077 472 L CA 2.142 56.859 54.840 -0.204 0.000 0.747 472 L CB -0.542 41.414 42.059 -0.171 0.000 0.896 472 L HN 0.419 nan 8.230 nan 0.000 0.432 473 D N -0.986 119.327 120.400 -0.145 0.000 2.183 473 D HA -0.155 4.494 4.640 0.014 0.000 0.203 473 D C 2.294 178.539 176.300 -0.091 0.000 0.969 473 D CA 0.643 54.578 54.000 -0.108 0.000 0.842 473 D CB -0.020 40.722 40.800 -0.096 0.000 0.957 473 D HN 0.263 nan 8.370 nan 0.000 0.484 474 Q N 0.376 120.101 119.800 -0.125 0.000 2.083 474 Q HA -0.023 4.325 4.340 0.014 0.000 0.198 474 Q C 2.454 178.472 176.000 0.031 0.000 0.969 474 Q CA 0.434 56.181 55.803 -0.093 0.000 0.838 474 Q CB -0.511 28.073 28.738 -0.257 0.000 0.900 474 Q HN 0.187 nan 8.270 nan 0.000 0.436 475 V N 1.894 121.799 119.914 -0.014 0.000 2.407 475 V HA -0.195 3.933 4.120 0.014 0.000 0.248 475 V C 2.375 178.499 176.094 0.049 0.000 1.055 475 V CA 1.886 64.227 62.300 0.069 0.000 1.049 475 V CB -0.500 31.327 31.823 0.008 0.000 0.662 475 V HN 0.445 nan 8.190 nan 0.000 0.455 476 E N 0.691 120.876 120.200 -0.026 0.000 2.204 476 E HA -0.225 4.134 4.350 0.014 0.000 0.194 476 E C 2.251 178.859 176.600 0.014 0.000 0.989 476 E CA 1.134 57.517 56.400 -0.028 0.000 0.824 476 E CB -0.079 29.577 29.700 -0.073 0.000 0.756 476 E HN 0.528 nan 8.360 nan 0.000 0.477 477 R N -0.950 119.566 120.500 0.026 0.000 2.235 477 R HA -0.022 4.326 4.340 0.014 0.000 0.213 477 R C 1.373 177.717 176.300 0.074 0.000 1.059 477 R CA 0.760 56.887 56.100 0.045 0.000 0.997 477 R CB 0.127 30.452 30.300 0.043 0.000 0.884 477 R HN 0.388 nan 8.270 nan 0.000 0.462 478 G N -0.792 108.068 108.800 0.101 0.000 2.192 478 G HA2 -0.297 3.672 3.960 0.014 0.000 0.193 478 G HA3 -0.297 3.672 3.960 0.014 0.000 0.193 478 G C -0.200 174.768 174.900 0.113 0.000 0.999 478 G CA -0.287 44.876 45.100 0.105 0.000 0.659 478 G HN 0.354 nan 8.290 nan 0.000 0.503 479 Y N 2.856 123.179 120.300 0.039 0.000 2.597 479 Y HA 0.543 5.100 4.550 0.012 0.000 0.336 479 Y C 0.545 176.477 175.900 0.052 0.000 1.216 479 Y CA 0.127 58.251 58.100 0.040 0.000 1.463 479 Y CB 0.505 38.977 38.460 0.020 0.000 1.303 479 Y HN 0.210 nan 8.280 nan 0.000 0.576 480 R N 6.337 126.343 120.500 -0.823 0.000 2.651 480 R HA 0.296 4.645 4.340 0.014 0.000 0.278 480 R C -0.921 174.898 176.300 -0.801 0.000 1.010 480 R CA -1.123 54.629 56.100 -0.580 0.000 0.896 480 R CB 1.708 31.896 30.300 -0.186 0.000 1.211 480 R HN 0.866 nan 8.270 nan 0.000 0.456 481 M N 4.414 123.708 119.600 -0.509 0.000 2.261 481 M HA 0.041 4.529 4.480 0.014 0.000 0.350 481 M C -1.600 174.674 176.300 -0.043 0.000 1.343 481 M CA -0.426 54.716 55.300 -0.263 0.000 1.003 481 M CB 0.134 32.517 32.600 -0.361 0.000 1.848 481 M HN 0.186 nan 8.290 nan 0.000 0.456 482 P HA 0.030 nan 4.420 nan 0.000 0.274 482 P C -0.617 176.428 177.300 -0.424 0.000 1.256 482 P CA -0.636 62.364 63.100 -0.167 0.000 0.795 482 P CB 0.509 32.135 31.700 -0.123 0.000 1.038 483 C N 2.996 121.730 119.300 -0.944 0.000 2.601 483 C HA 0.115 4.584 4.460 0.014 0.000 0.405 483 C C -1.827 172.979 174.990 -0.307 0.000 1.441 483 C CA -1.030 57.486 59.018 -0.837 0.000 1.555 483 C CB -1.857 25.504 27.740 -0.632 0.000 2.450 483 C HN 0.386 nan 8.230 nan 0.000 0.614 484 P HA 0.178 nan 4.420 nan 0.000 0.266 484 P C -2.491 174.764 177.300 -0.075 0.000 1.195 484 P CA -0.873 62.170 63.100 -0.095 0.000 0.768 484 P CB -0.218 31.448 31.700 -0.057 0.000 0.838 485 P HA 0.021 nan 4.420 nan 0.000 0.266 485 P C 0.339 177.626 177.300 -0.022 0.000 1.215 485 P CA 0.785 63.863 63.100 -0.036 0.000 0.763 485 P CB 0.175 31.858 31.700 -0.029 0.000 0.806 486 E N -1.011 119.180 120.200 -0.013 0.000 4.289 486 E HA -0.150 4.208 4.350 0.014 0.000 0.375 486 E C -0.385 176.220 176.600 0.007 0.000 0.624 486 E CA 0.353 56.753 56.400 0.000 0.000 1.443 486 E CB -1.609 28.091 29.700 -0.001 0.000 1.807 486 E HN 0.576 nan 8.360 nan 0.000 0.378 487 C N 2.821 122.118 119.300 -0.004 0.000 2.295 487 C HA 0.582 5.051 4.460 0.014 0.000 0.331 487 C C -2.141 172.863 174.990 0.024 0.000 1.280 487 C CA -1.640 57.380 59.018 0.003 0.000 1.746 487 C CB 0.108 27.837 27.740 -0.017 0.000 2.328 487 C HN 0.026 nan 8.230 nan 0.000 0.521 488 P HA 0.137 nan 4.420 nan 0.000 0.268 488 P C 0.565 177.922 177.300 0.095 0.000 1.205 488 P CA 0.371 63.528 63.100 0.095 0.000 0.771 488 P CB 0.500 32.307 31.700 0.178 0.000 0.858 489 E N 1.121 121.371 120.200 0.083 0.000 2.265 489 E HA -0.134 4.224 4.350 0.014 0.000 0.196 489 E C 1.526 178.190 176.600 0.107 0.000 0.996 489 E CA 1.594 58.048 56.400 0.090 0.000 0.832 489 E CB -0.306 29.432 29.700 0.063 0.000 0.756 489 E HN 0.572 nan 8.360 nan 0.000 0.491 490 S N 0.588 116.371 115.700 0.138 0.000 2.436 490 S HA 0.017 4.495 4.470 0.014 0.000 0.228 490 S C 2.118 176.831 174.600 0.188 0.000 1.014 490 S CA 0.171 58.481 58.200 0.183 0.000 0.950 490 S CB -0.285 63.069 63.200 0.258 0.000 0.784 490 S HN 0.141 nan 8.310 nan 0.000 0.504 491 L N 0.827 122.145 121.223 0.158 0.000 2.109 491 L HA -0.050 4.299 4.340 0.014 0.000 0.207 491 L C 2.985 179.803 176.870 -0.086 0.000 1.086 491 L CA 1.622 56.467 54.840 0.008 0.000 0.760 491 L CB -0.697 41.331 42.059 -0.052 0.000 0.910 491 L HN 0.521 nan 8.230 nan 0.000 0.437 492 H N 0.299 119.293 119.070 -0.127 0.000 2.387 492 H HA -0.184 4.379 4.556 0.012 0.000 0.299 492 H C 1.521 176.708 175.328 -0.235 0.000 1.090 492 H CA 1.652 57.588 56.048 -0.186 0.000 1.332 492 H CB 0.330 30.030 29.762 -0.104 0.000 1.386 492 H HN 0.334 nan 8.280 nan 0.000 0.516 493 D N 0.818 121.081 120.400 -0.228 0.000 2.149 493 D HA -0.149 4.500 4.640 0.014 0.000 0.198 493 D C 2.362 178.434 176.300 -0.380 0.000 0.990 493 D CA 0.485 54.315 54.000 -0.284 0.000 0.839 493 D CB -0.342 40.380 40.800 -0.130 0.000 0.948 493 D HN 0.305 nan 8.370 nan 0.000 0.460 494 L N 0.298 121.280 121.223 -0.402 0.000 2.046 494 L HA -0.104 4.244 4.340 0.014 0.000 0.208 494 L C 2.316 178.853 176.870 -0.556 0.000 1.077 494 L CA 1.390 55.938 54.840 -0.486 0.000 0.747 494 L CB -0.364 41.372 42.059 -0.538 0.000 0.896 494 L HN -0.021 nan 8.230 nan 0.000 0.432 495 M N -2.143 117.030 119.600 -0.710 0.000 2.117 495 M HA -0.281 4.208 4.480 0.014 0.000 0.262 495 M C 2.388 177.803 176.300 -1.475 0.000 1.065 495 M CA 1.868 56.420 55.300 -1.246 0.000 1.114 495 M CB -0.759 30.985 32.600 -1.427 0.000 1.361 495 M HN 0.343 nan 8.290 nan 0.000 0.408 496 C N 0.205 118.913 119.300 -0.986 0.000 2.422 496 C HA -0.134 4.334 4.460 0.014 0.000 0.279 496 C C 2.677 177.424 174.990 -0.406 0.000 1.305 496 C CA 0.772 59.441 59.018 -0.582 0.000 1.757 496 C CB -1.151 26.317 27.740 -0.453 0.000 1.962 496 C HN 0.562 nan 8.230 nan 0.000 0.499 497 Q N -0.639 118.913 119.800 -0.414 0.000 2.124 497 Q HA -0.190 4.158 4.340 0.014 0.000 0.202 497 Q C 2.302 178.122 176.000 -0.300 0.000 0.977 497 Q CA 1.708 57.328 55.803 -0.306 0.000 0.850 497 Q CB -0.271 28.292 28.738 -0.292 0.000 0.901 497 Q HN 0.721 nan 8.270 nan 0.000 0.429 498 C N -0.648 118.392 119.300 -0.434 0.000 2.432 498 C HA -0.101 4.368 4.460 0.014 0.000 0.280 498 C C 1.292 176.139 174.990 -0.239 0.000 1.353 498 C CA 0.012 58.814 59.018 -0.360 0.000 1.766 498 C CB -0.799 26.663 27.740 -0.464 0.000 1.924 498 C HN 0.611 nan 8.230 nan 0.000 0.509 499 W N 1.430 122.485 121.300 -0.407 0.000 3.194 499 W HA 0.299 4.963 4.660 0.006 0.000 0.408 499 W C 0.542 176.954 176.519 -0.178 0.000 1.072 499 W CA -0.877 56.072 57.345 -0.660 0.000 1.953 499 W CB -0.882 28.040 29.460 -0.897 0.000 1.091 499 W HN 0.230 nan 8.180 nan 0.000 0.699 500 R N 1.312 121.885 120.500 0.122 0.000 2.585 500 R HA -0.065 4.283 4.340 0.014 0.000 0.275 500 R C 1.636 178.100 176.300 0.273 0.000 1.018 500 R CA 0.099 56.282 56.100 0.139 0.000 1.072 500 R CB 0.726 31.056 30.300 0.051 0.000 0.953 500 R HN 0.174 nan 8.270 nan 0.000 0.419 501 K N 2.019 122.550 120.400 0.218 0.000 2.044 501 K HA -0.157 4.171 4.320 0.014 0.000 0.210 501 K C 0.016 176.700 176.600 0.140 0.000 1.049 501 K CA 1.477 57.884 56.287 0.199 0.000 0.927 501 K CB 0.246 32.820 32.500 0.124 0.000 0.713 501 K HN 0.392 nan 8.250 nan 0.000 0.443 502 E N 0.678 120.937 120.200 0.099 0.000 2.194 502 E HA 0.073 4.431 4.350 0.014 0.000 0.284 502 E C -1.999 174.642 176.600 0.068 0.000 1.035 502 E CA -2.324 54.115 56.400 0.066 0.000 0.836 502 E CB 1.481 31.203 29.700 0.037 0.000 1.070 502 E HN 0.129 nan 8.360 nan 0.000 0.401 503 P HA -0.162 nan 4.420 nan 0.000 0.216 503 P C 0.730 178.047 177.300 0.029 0.000 1.150 503 P CA 1.148 64.284 63.100 0.060 0.000 0.843 503 P CB 0.442 32.169 31.700 0.045 0.000 0.787 504 E N -0.503 119.706 120.200 0.015 0.000 2.511 504 E HA -0.088 4.270 4.350 0.014 0.000 0.196 504 E C 1.226 177.810 176.600 -0.026 0.000 1.066 504 E CA 0.646 57.043 56.400 -0.006 0.000 0.871 504 E CB -0.272 29.426 29.700 -0.004 0.000 0.863 504 E HN 0.527 nan 8.360 nan 0.000 0.520 505 E N 0.292 120.479 120.200 -0.022 0.000 2.481 505 E HA 0.081 4.440 4.350 0.014 0.000 0.198 505 E C 0.213 176.763 176.600 -0.085 0.000 1.027 505 E CA -0.193 56.177 56.400 -0.050 0.000 0.900 505 E CB 0.447 30.129 29.700 -0.030 0.000 0.993 505 E HN -0.047 nan 8.360 nan 0.000 0.482 506 R N 2.471 122.931 120.500 -0.067 0.000 2.438 506 R HA 0.121 4.470 4.340 0.014 0.000 0.287 506 R C -2.128 174.057 176.300 -0.193 0.000 1.077 506 R CA -1.328 54.706 56.100 -0.110 0.000 1.034 506 R CB 0.277 30.555 30.300 -0.037 0.000 0.993 506 R HN -0.001 nan 8.270 nan 0.000 0.459 507 P HA 0.019 nan 4.420 nan 0.000 0.275 507 P C -0.564 176.557 177.300 -0.299 0.000 1.270 507 P CA -0.370 62.492 63.100 -0.398 0.000 0.791 507 P CB 0.427 31.740 31.700 -0.645 0.000 1.089 508 T N -3.183 111.239 114.554 -0.220 0.000 2.874 508 T HA 0.286 4.645 4.350 0.014 0.000 0.281 508 T C 0.977 175.581 174.700 -0.159 0.000 0.994 508 T CA -0.293 61.725 62.100 -0.137 0.000 1.015 508 T CB -0.015 68.849 68.868 -0.007 0.000 1.028 508 T HN 0.101 nan 8.240 nan 0.000 0.523 509 F N -0.103 119.824 119.950 -0.039 0.000 2.407 509 F HA 0.122 4.658 4.527 0.014 0.000 0.299 509 F C 2.562 178.339 175.800 -0.039 0.000 1.097 509 F CA 0.881 58.821 58.000 -0.100 0.000 1.422 509 F CB -0.444 38.476 39.000 -0.133 0.000 1.067 509 F HN 0.806 nan 8.300 nan 0.000 0.539 510 E N -0.478 119.826 120.200 0.172 0.000 2.051 510 E HA -0.297 4.061 4.350 0.014 0.000 0.192 510 E C 2.177 178.865 176.600 0.145 0.000 0.991 510 E CA 1.419 57.900 56.400 0.135 0.000 0.799 510 E CB -0.360 29.409 29.700 0.115 0.000 0.748 510 E HN 0.519 nan 8.360 nan 0.000 0.449 511 Y N 1.111 121.416 120.300 0.008 0.000 2.145 511 Y HA -0.188 4.370 4.550 0.013 0.000 0.286 511 Y C 1.965 177.889 175.900 0.040 0.000 1.145 511 Y CA 1.672 59.779 58.100 0.012 0.000 1.148 511 Y CB -0.247 38.192 38.460 -0.034 0.000 0.981 511 Y HN 0.008 nan 8.280 nan 0.000 0.507 512 L N 0.295 121.617 121.223 0.166 0.000 2.083 512 L HA -0.261 4.088 4.340 0.014 0.000 0.209 512 L C 2.717 179.631 176.870 0.073 0.000 1.083 512 L CA 1.887 56.762 54.840 0.059 0.000 0.752 512 L CB -0.751 41.242 42.059 -0.110 0.000 0.899 512 L HN 0.350 nan 8.230 nan 0.000 0.433 513 Q N 0.185 120.022 119.800 0.062 0.000 2.020 513 Q HA -0.237 4.111 4.340 0.014 0.000 0.202 513 Q C 2.345 178.378 176.000 0.056 0.000 0.982 513 Q CA 1.874 57.720 55.803 0.071 0.000 0.838 513 Q CB -0.094 28.687 28.738 0.072 0.000 0.899 513 Q HN 0.505 nan 8.270 nan 0.000 0.423 514 A N 0.460 123.296 122.820 0.027 0.000 1.865 514 A HA -0.225 4.104 4.320 0.014 0.000 0.217 514 A C 1.899 179.452 177.584 -0.051 0.000 1.191 514 A CA 1.512 53.540 52.037 -0.016 0.000 0.623 514 A CB -1.182 17.799 19.000 -0.032 0.000 0.826 514 A HN 0.624 nan 8.150 nan 0.000 0.444 515 F N 0.414 120.220 119.950 -0.240 0.000 2.091 515 F HA -0.191 4.344 4.527 0.012 0.000 0.299 515 F C 1.915 177.679 175.800 -0.059 0.000 1.103 515 F CA 2.113 59.974 58.000 -0.232 0.000 1.228 515 F CB -0.192 38.586 39.000 -0.371 0.000 0.984 515 F HN 0.145 nan 8.300 nan 0.000 0.477 516 L N -0.421 120.891 121.223 0.150 0.000 2.240 516 L HA -0.091 4.258 4.340 0.014 0.000 0.211 516 L C 2.237 179.131 176.870 0.039 0.000 1.106 516 L CA 0.980 55.882 54.840 0.103 0.000 0.793 516 L CB -0.618 41.551 42.059 0.185 0.000 0.927 516 L HN 0.135 nan 8.230 nan 0.000 0.446 517 E N 0.116 120.334 120.200 0.029 0.000 2.150 517 E HA -0.181 4.177 4.350 0.014 0.000 0.193 517 E C 1.012 177.607 176.600 -0.008 0.000 0.985 517 E CA 0.973 57.390 56.400 0.028 0.000 0.814 517 E CB 0.096 29.811 29.700 0.024 0.000 0.752 517 E HN 0.426 nan 8.360 nan 0.000 0.466 518 D N -0.534 119.812 120.400 -0.091 0.000 2.340 518 D HA -0.070 4.578 4.640 0.014 0.000 0.220 518 D C 1.135 177.295 176.300 -0.232 0.000 1.039 518 D CA 0.162 54.072 54.000 -0.151 0.000 0.866 518 D CB -0.089 40.586 40.800 -0.210 0.000 0.913 518 D HN 0.189 nan 8.370 nan 0.000 0.523 519 Y N 0.543 120.599 120.300 -0.406 0.000 2.081 519 Y HA -0.240 4.322 4.550 0.019 0.000 0.280 519 Y C 1.059 176.581 175.900 -0.630 0.000 1.163 519 Y CA 1.600 59.312 58.100 -0.646 0.000 1.135 519 Y CB -0.242 37.803 38.460 -0.692 0.000 0.970 519 Y HN -0.123 nan 8.280 nan 0.000 0.498 520 F N 0.849 120.773 119.950 -0.043 0.000 2.701 520 F HA 0.259 4.793 4.527 0.011 0.000 0.295 520 F C 0.099 175.838 175.800 -0.102 0.000 1.165 520 F CA 0.290 58.234 58.000 -0.092 0.000 1.399 520 F CB -0.839 38.167 39.000 0.010 0.000 0.996 520 F HN -0.219 nan 8.300 nan 0.000 0.513 521 T N 0.190 114.708 114.554 -0.060 0.000 1.969 521 T HA -0.056 4.302 4.350 0.014 0.000 0.592 521 T C -0.367 174.319 174.700 -0.024 0.000 0.903 521 T CA 0.469 62.527 62.100 -0.071 0.000 3.149 521 T CB -1.417 67.412 68.868 -0.065 0.000 1.870 521 T HN 0.461 nan 8.240 nan 0.000 0.458 522 S N 1.343 117.018 115.700 -0.042 0.000 2.546 522 S HA 0.549 5.027 4.470 0.014 0.000 0.303 522 S C 0.367 174.949 174.600 -0.030 0.000 1.067 522 S CA 0.024 58.211 58.200 -0.022 0.000 0.944 522 S CB 0.860 64.067 63.200 0.013 0.000 1.155 522 S HN 0.933 nan 8.310 nan 0.000 0.449 523 T N 1.469 116.003 114.554 -0.034 0.000 3.174 523 T HA 0.394 4.753 4.350 0.014 0.000 0.269 523 T C -0.466 174.211 174.700 -0.039 0.000 1.017 523 T CA -0.239 61.843 62.100 -0.029 0.000 0.899 523 T CB -0.120 68.733 68.868 -0.026 0.000 1.077 523 T HN 0.713 nan 8.240 nan 0.000 0.552 524 E N 1.605 121.777 120.200 -0.046 0.000 2.276 524 E HA -0.080 4.278 4.350 0.014 0.000 0.222 524 E C -2.809 173.732 176.600 -0.098 0.000 1.229 524 E CA 0.142 56.496 56.400 -0.076 0.000 0.684 524 E CB -1.329 28.315 29.700 -0.095 0.000 1.198 524 E HN 0.458 nan 8.360 nan 0.000 0.400 525 P HA 0.437 nan 4.420 nan 0.000 0.206 525 P C -0.498 176.774 177.300 -0.047 0.000 1.849 525 P CA -0.169 62.896 63.100 -0.059 0.000 1.229 525 P CB 1.165 32.842 31.700 -0.039 0.000 1.673 529 P HA 0.519 nan 4.420 nan 0.000 0.277 529 P C -0.172 177.206 177.300 0.131 0.000 1.271 529 P CA -0.429 62.735 63.100 0.107 0.000 0.795 529 P CB 0.568 32.310 31.700 0.070 0.000 1.101 530 G N 0.099 108.963 108.800 0.107 0.000 2.607 530 G HA2 0.406 4.375 3.960 0.014 0.000 0.332 530 G HA3 0.406 4.375 3.960 0.014 0.000 0.332 530 G C -0.141 174.798 174.900 0.066 0.000 1.046 530 G CA -0.196 44.961 45.100 0.095 0.000 1.099 530 G HN 0.605 nan 8.290 nan 0.000 0.451 531 E N 1.946 122.186 120.200 0.066 0.000 3.303 531 E HA 0.021 4.379 4.350 0.014 0.000 0.142 531 E C -0.214 176.415 176.600 0.047 0.000 0.921 531 E CA -0.197 56.232 56.400 0.048 0.000 1.460 531 E CB 0.170 29.896 29.700 0.044 0.000 1.036 531 E HN 0.673 nan 8.360 nan 0.000 0.407 532 N N -0.780 117.951 118.700 0.052 0.000 3.124 532 N HA 0.452 5.200 4.740 0.014 0.000 0.350 532 N C -0.760 174.776 175.510 0.043 0.000 1.411 532 N CA -0.738 52.340 53.050 0.047 0.000 0.729 532 N CB 0.597 39.116 38.487 0.053 0.000 1.379 532 N HN -0.129 nan 8.380 nan 0.000 0.599 533 L N 0.000 121.249 121.223 0.043 0.000 2.949 533 L HA 0.000 4.349 4.340 0.014 0.000 0.249 533 L CA 0.000 54.863 54.840 0.038 0.000 0.813 533 L CB 0.000 42.077 42.059 0.031 0.000 0.961 533 L HN 0.000 nan 8.230 nan 0.000 0.502