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 3jzn_1_A DATA FIRST_RESID 82 DATA SEQUENCE FKCVNSLKED HNQPLFGVQF NWHSKEGDPL VFATVGSNRV TLYECHSQGE DATA SEQUENCE IRLLQSYVDA DADENFYTCA WTYDSNTSHP LLAVAGSRGI IRIINPITMQ DATA SEQUENCE CIKHYVGHGN AINELKFHPR DPNLLLSVSK DHALRLWNIQ TDTLVAIFGG DATA SEQUENCE VEGHRDEVLS ADYDLLGEKI MSCGMDHSLK LWRINSKRMM NAIKESYDYN DATA SEQUENCE PNKTNRPFIS QKIHFPDFST RDIHRNYVDC VRWLGDLILS KSCENAIVCW DATA SEQUENCE KPGKMEDDID KIKPSESNVT ILGRFDYSQC DIWYMRFSMD FWQKMLALGN DATA SEQUENCE QVGKLYVWDL EVEDPHKAKC TTLTHHKCGA AIRQTSFSRD SSILIAVCDD DATA SEQUENCE ASIWRWDR 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 F HA 0.000 nan 4.527 nan 0.000 0.279 82 F C 0.000 176.011 175.800 0.352 0.000 0.967 82 F CA 0.000 58.146 58.000 0.244 0.000 1.383 82 F CB 0.000 39.148 39.000 0.246 0.000 1.145 83 K N 1.148 121.897 120.400 0.581 0.000 2.464 83 K HA 0.745 5.070 4.320 0.008 0.000 0.253 83 K C -1.517 175.135 176.600 0.086 0.000 0.933 83 K CA -0.835 55.676 56.287 0.374 0.000 0.801 83 K CB 2.082 34.694 32.500 0.187 0.000 1.271 83 K HN 0.631 nan 8.250 nan 0.000 0.430 84 C N 3.919 122.929 119.300 -0.483 0.000 2.555 84 C HA 0.258 4.723 4.460 0.008 0.000 0.385 84 C C 1.423 176.190 174.990 -0.372 0.000 1.296 84 C CA -0.177 58.260 59.018 -0.969 0.000 1.757 84 C CB -0.890 26.022 27.740 -1.380 0.000 2.445 84 C HN 0.713 nan 8.230 nan 0.000 0.571 85 V N 3.355 123.110 119.914 -0.266 0.000 3.431 85 V HA 0.401 4.526 4.120 0.008 0.000 0.253 85 V C 0.569 176.585 176.094 -0.130 0.000 1.184 85 V CA 0.640 62.868 62.300 -0.119 0.000 1.104 85 V CB -0.642 31.163 31.823 -0.030 0.000 0.799 85 V HN 0.822 nan 8.190 nan 0.000 0.462 86 N N -0.161 118.418 118.700 -0.201 0.000 3.046 86 N HA 0.599 5.344 4.740 0.008 0.000 0.243 86 N C -1.344 173.943 175.510 -0.373 0.000 1.452 86 N CA 0.562 53.479 53.050 -0.222 0.000 0.882 86 N CB 2.400 40.803 38.487 -0.139 0.000 1.425 86 N HN 0.575 nan 8.380 nan 0.000 0.517 87 S N -0.279 115.129 115.700 -0.486 0.000 2.588 87 S HA 0.869 5.344 4.470 0.008 0.000 0.269 87 S C -1.339 172.910 174.600 -0.586 0.000 1.157 87 S CA -0.738 56.987 58.200 -0.792 0.000 0.824 87 S CB 1.521 63.709 63.200 -1.686 0.000 1.126 87 S HN 0.788 nan 8.310 nan 0.000 0.464 88 L N -1.746 119.126 121.223 -0.585 0.000 2.801 88 L HA 0.872 5.217 4.340 0.008 0.000 0.264 88 L C -1.402 175.264 176.870 -0.339 0.000 1.086 88 L CA -0.905 53.711 54.840 -0.373 0.000 0.920 88 L CB 1.541 43.448 42.059 -0.254 0.000 1.529 88 L HN 0.908 nan 8.230 nan 0.000 0.399 89 K N 0.219 120.489 120.400 -0.217 0.000 2.482 89 K HA 0.459 4.784 4.320 0.008 0.000 0.251 89 K C -1.240 175.270 176.600 -0.151 0.000 0.936 89 K CA -0.465 55.716 56.287 -0.176 0.000 0.791 89 K CB 1.862 34.275 32.500 -0.145 0.000 1.213 89 K HN 0.790 nan 8.250 nan 0.000 0.428 90 E N 2.058 122.143 120.200 -0.192 0.000 2.373 90 E HA -0.055 4.300 4.350 0.008 0.000 0.267 90 E C 0.307 176.694 176.600 -0.355 0.000 1.032 90 E CA 0.056 56.306 56.400 -0.249 0.000 0.889 90 E CB 0.897 30.420 29.700 -0.294 0.000 0.984 90 E HN 0.661 nan 8.360 nan 0.000 0.425 91 D N 1.606 121.895 120.400 -0.184 0.000 2.239 91 D HA -0.294 4.351 4.640 0.008 0.000 0.202 91 D C 1.466 177.711 176.300 -0.091 0.000 0.993 91 D CA 1.874 55.811 54.000 -0.106 0.000 0.874 91 D CB -0.272 40.512 40.800 -0.027 0.000 0.922 91 D HN 0.695 nan 8.370 nan 0.000 0.464 92 H N -0.910 118.169 119.070 0.015 0.000 2.521 92 H HA 0.098 4.659 4.556 0.008 0.000 0.286 92 H C 0.551 175.885 175.328 0.010 0.000 1.034 92 H CA 0.918 56.973 56.048 0.012 0.000 1.278 92 H CB -1.213 28.560 29.762 0.019 0.000 1.386 92 H HN 0.240 nan 8.280 nan 0.000 0.567 93 N N -0.294 118.371 118.700 -0.058 0.000 2.690 93 N HA -0.238 4.507 4.740 0.008 0.000 0.249 93 N C -0.681 174.923 175.510 0.156 0.000 1.125 93 N CA 0.740 53.806 53.050 0.027 0.000 0.794 93 N CB -0.490 38.009 38.487 0.020 0.000 1.152 93 N HN 0.457 nan 8.380 nan 0.000 0.571 94 Q N -0.031 120.018 119.800 0.414 0.000 2.256 94 Q HA 0.405 4.750 4.340 0.008 0.000 0.232 94 Q C -2.219 173.861 176.000 0.134 0.000 0.965 94 Q CA -1.925 54.003 55.803 0.208 0.000 0.908 94 Q CB 0.001 28.791 28.738 0.088 0.000 1.209 94 Q HN 0.018 nan 8.270 nan 0.000 0.489 95 P HA 0.014 nan 4.420 nan 0.000 0.266 95 P C -0.551 176.546 177.300 -0.338 0.000 1.195 95 P CA 0.312 63.218 63.100 -0.323 0.000 0.768 95 P CB 0.366 31.602 31.700 -0.773 0.000 0.838 96 L N 4.079 125.206 121.223 -0.159 0.000 2.268 96 L HA 0.235 4.580 4.340 0.008 0.000 0.289 96 L C 0.845 177.692 176.870 -0.038 0.000 1.064 96 L CA -0.231 54.607 54.840 -0.004 0.000 0.824 96 L CB 0.041 42.170 42.059 0.117 0.000 1.202 96 L HN 0.411 nan 8.230 nan 0.000 0.433 97 F N 1.331 121.425 119.950 0.240 0.000 2.569 97 F HA 0.211 4.742 4.527 0.008 0.000 0.295 97 F C 1.485 177.405 175.800 0.200 0.000 1.115 97 F CA -0.093 58.068 58.000 0.268 0.000 1.450 97 F CB 0.330 39.572 39.000 0.402 0.000 1.107 97 F HN 0.425 nan 8.300 nan 0.000 0.563 98 G N -0.413 108.599 108.800 0.353 0.000 2.667 98 G HA2 0.527 4.492 3.960 0.008 0.000 0.298 98 G HA3 0.527 4.492 3.960 0.008 0.000 0.298 98 G C -2.110 172.907 174.900 0.196 0.000 1.377 98 G CA -0.654 44.586 45.100 0.233 0.000 0.964 98 G HN -0.127 nan 8.290 nan 0.000 0.493 99 V N 1.424 121.427 119.914 0.149 0.000 2.638 99 V HA 0.767 4.892 4.120 0.008 0.000 0.306 99 V C -1.493 174.695 176.094 0.157 0.000 1.052 99 V CA -0.711 61.685 62.300 0.161 0.000 0.885 99 V CB 1.943 33.807 31.823 0.068 0.000 0.999 99 V HN 0.708 nan 8.190 nan 0.000 0.424 100 Q N 5.352 125.305 119.800 0.255 0.000 2.285 100 Q HA 0.451 4.796 4.340 0.008 0.000 0.269 100 Q C -1.149 175.079 176.000 0.380 0.000 1.030 100 Q CA -0.307 55.673 55.803 0.295 0.000 0.788 100 Q CB 2.543 31.518 28.738 0.396 0.000 1.266 100 Q HN 0.746 nan 8.270 nan 0.000 0.438 101 F N 1.741 121.767 119.950 0.126 0.000 2.444 101 F HA 0.079 4.611 4.527 0.007 0.000 0.331 101 F C 1.269 176.812 175.800 -0.429 0.000 1.167 101 F CA 0.042 58.072 58.000 0.051 0.000 1.262 101 F CB 0.578 39.676 39.000 0.163 0.000 1.196 101 F HN 0.417 nan 8.300 nan 0.000 0.583 102 N N 2.117 120.521 118.700 -0.494 0.000 2.500 102 N HA 0.053 4.798 4.740 0.008 0.000 0.236 102 N C 0.018 175.354 175.510 -0.291 0.000 1.022 102 N CA -0.393 51.956 53.050 -1.168 0.000 0.935 102 N CB 0.120 37.534 38.487 -1.788 0.000 1.147 102 N HN 0.416 nan 8.380 nan 0.000 0.512 103 W N 1.570 122.634 121.300 -0.393 0.000 2.825 103 W HA 0.051 4.715 4.660 0.006 0.000 0.243 103 W C 0.468 176.703 176.519 -0.474 0.000 1.293 103 W CA 0.218 57.332 57.345 -0.385 0.000 1.403 103 W CB -0.677 28.599 29.460 -0.307 0.000 1.134 103 W HN 0.753 nan 8.180 nan 0.000 0.666 104 H N -1.019 118.102 119.070 0.084 0.000 2.519 104 H HA 0.109 4.674 4.556 0.014 0.000 0.289 104 H C 1.177 176.482 175.328 -0.040 0.000 1.040 104 H CA 0.201 56.265 56.048 0.026 0.000 1.165 104 H CB -0.165 29.681 29.762 0.139 0.000 1.462 104 H HN -0.215 nan 8.280 nan 0.000 0.555 105 S N 1.354 117.047 115.700 -0.010 0.000 2.549 105 S HA 0.093 4.568 4.470 0.008 0.000 0.279 105 S C 0.355 174.945 174.600 -0.017 0.000 1.321 105 S CA -1.072 57.116 58.200 -0.021 0.000 1.054 105 S CB 1.246 64.415 63.200 -0.053 0.000 0.899 105 S HN 0.126 nan 8.310 nan 0.000 0.497 106 K N 1.918 122.319 120.400 0.001 0.000 2.286 106 K HA 0.064 4.389 4.320 0.008 0.000 0.256 106 K C 0.534 177.123 176.600 -0.019 0.000 0.999 106 K CA -0.119 56.163 56.287 -0.007 0.000 0.908 106 K CB 0.262 32.772 32.500 0.016 0.000 0.981 106 K HN 0.823 nan 8.250 nan 0.000 0.500 107 E N 0.150 120.335 120.200 -0.025 0.000 2.417 107 E HA -0.001 4.354 4.350 0.008 0.000 0.261 107 E C 0.621 177.214 176.600 -0.012 0.000 1.000 107 E CA 0.858 57.242 56.400 -0.026 0.000 0.919 107 E CB 0.006 29.690 29.700 -0.027 0.000 0.955 107 E HN 0.740 nan 8.360 nan 0.000 0.455 108 G N 4.185 112.977 108.800 -0.013 0.000 2.176 108 G HA2 -0.217 3.748 3.960 0.008 0.000 0.253 108 G HA3 -0.217 3.748 3.960 0.008 0.000 0.253 108 G C -0.071 174.834 174.900 0.008 0.000 0.979 108 G CA 0.256 45.355 45.100 -0.001 0.000 0.641 108 G HN 0.622 nan 8.290 nan 0.000 0.530 109 D N 1.381 121.785 120.400 0.007 0.000 2.348 109 D HA 0.548 5.193 4.640 0.008 0.000 0.249 109 D C -1.794 174.507 176.300 0.002 0.000 1.110 109 D CA -1.008 53.001 54.000 0.015 0.000 0.967 109 D CB 0.691 41.503 40.800 0.021 0.000 1.139 109 D HN 0.147 nan 8.370 nan 0.000 0.466 110 P HA 0.216 nan 4.420 nan 0.000 0.276 110 P C -0.348 176.951 177.300 -0.000 0.000 1.252 110 P CA -0.506 62.559 63.100 -0.058 0.000 0.802 110 P CB 0.560 32.136 31.700 -0.206 0.000 1.035 111 L N 0.759 122.009 121.223 0.046 0.000 2.462 111 L HA 0.229 4.574 4.340 0.008 0.000 0.272 111 L C -0.058 176.984 176.870 0.288 0.000 1.166 111 L CA -0.126 54.839 54.840 0.208 0.000 0.880 111 L CB 0.001 42.231 42.059 0.284 0.000 1.142 111 L HN 0.053 nan 8.230 nan 0.000 0.473 112 V N 4.374 124.441 119.914 0.255 0.000 2.656 112 V HA 0.537 4.663 4.120 0.008 0.000 0.307 112 V C -0.420 175.753 176.094 0.132 0.000 1.051 112 V CA -0.552 61.818 62.300 0.117 0.000 0.893 112 V CB 1.769 33.601 31.823 0.016 0.000 0.999 112 V HN 0.566 nan 8.190 nan 0.000 0.426 113 F N 2.399 122.325 119.950 -0.041 0.000 2.576 113 F HA 0.980 5.512 4.527 0.008 0.000 0.313 113 F C -0.151 175.781 175.800 0.220 0.000 1.078 113 F CA -1.279 56.653 58.000 -0.113 0.000 0.921 113 F CB 1.623 40.102 39.000 -0.868 0.000 1.232 113 F HN 0.574 nan 8.300 nan 0.000 0.459 114 A N 1.911 125.037 122.820 0.510 0.000 2.305 114 A HA 0.704 5.029 4.320 0.008 0.000 0.322 114 A C -0.124 177.673 177.584 0.355 0.000 1.187 114 A CA -0.136 52.091 52.037 0.317 0.000 0.825 114 A CB 0.453 19.558 19.000 0.175 0.000 1.164 114 A HN 1.083 nan 8.150 nan 0.000 0.498 115 T N -0.781 113.961 114.554 0.314 0.000 2.925 115 T HA 0.725 5.080 4.350 0.008 0.000 0.285 115 T C -0.231 174.600 174.700 0.219 0.000 1.021 115 T CA -0.240 62.046 62.100 0.310 0.000 1.042 115 T CB 1.133 70.231 68.868 0.383 0.000 1.037 115 T HN 1.598 nan 8.240 nan 0.000 0.481 116 V N -1.339 118.714 119.914 0.232 0.000 2.709 116 V HA 1.022 5.147 4.120 0.008 0.000 0.308 116 V C 0.071 176.343 176.094 0.296 0.000 1.062 116 V CA -0.362 62.085 62.300 0.245 0.000 0.901 116 V CB 1.103 33.064 31.823 0.230 0.000 1.003 116 V HN 1.568 nan 8.190 nan 0.000 0.425 117 G N 0.522 109.471 108.800 0.249 0.000 2.387 117 G HA2 0.616 4.582 3.960 0.008 0.000 0.294 117 G HA3 0.616 4.582 3.960 0.008 0.000 0.294 117 G C -0.512 174.315 174.900 -0.121 0.000 1.509 117 G CA 0.537 45.718 45.100 0.134 0.000 0.806 117 G HN 1.733 nan 8.290 nan 0.000 0.546 118 S N -0.750 114.828 115.700 -0.202 0.000 3.469 118 S HA -0.300 4.175 4.470 0.008 0.000 0.628 118 S C 1.118 175.612 174.600 -0.176 0.000 2.687 118 S CA 2.004 60.051 58.200 -0.255 0.000 3.829 118 S CB -0.817 62.053 63.200 -0.551 0.000 0.258 118 S HN 2.324 nan 8.310 nan 0.000 1.222 119 N N 2.069 120.640 118.700 -0.214 0.000 2.558 119 N HA 0.250 4.995 4.740 0.008 0.000 0.281 119 N C -0.122 175.365 175.510 -0.038 0.000 1.219 119 N CA 0.060 52.919 53.050 -0.319 0.000 0.942 119 N CB -0.518 37.778 38.487 -0.318 0.000 1.241 119 N HN 0.850 nan 8.380 nan 0.000 0.511 120 R N -1.961 118.677 120.500 0.229 0.000 2.781 120 R HA 0.715 5.060 4.340 0.008 0.000 0.269 120 R C -1.795 174.701 176.300 0.327 0.000 1.025 120 R CA -0.900 55.390 56.100 0.316 0.000 0.914 120 R CB 1.062 31.431 30.300 0.114 0.000 1.236 120 R HN -0.149 nan 8.270 nan 0.000 0.465 121 V N 0.492 120.514 119.914 0.179 0.000 2.680 121 V HA 0.611 4.736 4.120 0.008 0.000 0.309 121 V C -0.685 175.429 176.094 0.033 0.000 1.052 121 V CA -0.724 61.609 62.300 0.056 0.000 0.908 121 V CB 1.989 33.766 31.823 -0.077 0.000 1.001 121 V HN 0.911 nan 8.190 nan 0.000 0.431 122 T N 4.916 119.475 114.554 0.008 0.000 2.881 122 T HA 0.634 4.989 4.350 0.008 0.000 0.290 122 T C -0.908 173.639 174.700 -0.256 0.000 1.000 122 T CA -0.450 61.566 62.100 -0.140 0.000 0.978 122 T CB 1.585 70.362 68.868 -0.151 0.000 0.997 122 T HN 0.257 nan 8.240 nan 0.000 0.443 123 L N 3.286 124.306 121.223 -0.340 0.000 2.307 123 L HA 0.555 4.900 4.340 0.008 0.000 0.282 123 L C -0.778 175.686 176.870 -0.677 0.000 1.051 123 L CA -0.531 54.121 54.840 -0.313 0.000 0.804 123 L CB 0.168 42.179 42.059 -0.081 0.000 1.197 123 L HN 0.630 nan 8.230 nan 0.000 0.431 124 Y N 0.586 120.568 120.300 -0.530 0.000 2.509 124 Y HA 0.547 5.103 4.550 0.009 0.000 0.341 124 Y C 0.083 175.778 175.900 -0.342 0.000 1.038 124 Y CA -0.834 56.961 58.100 -0.508 0.000 1.089 124 Y CB 1.699 39.694 38.460 -0.774 0.000 1.241 124 Y HN 0.484 nan 8.280 nan 0.000 0.468 125 E N 0.932 121.166 120.200 0.057 0.000 2.166 125 E HA 0.479 4.834 4.350 0.008 0.000 0.275 125 E C -1.515 175.180 176.600 0.158 0.000 0.941 125 E CA -0.636 55.823 56.400 0.100 0.000 0.784 125 E CB 0.887 30.689 29.700 0.170 0.000 1.115 125 E HN 0.666 nan 8.360 nan 0.000 0.399 126 C N 4.941 124.302 119.300 0.102 0.000 2.325 126 C HA 0.435 4.900 4.460 0.008 0.000 0.347 126 C C -0.000 174.888 174.990 -0.170 0.000 1.263 126 C CA -0.569 58.522 59.018 0.123 0.000 1.806 126 C CB -0.772 27.145 27.740 0.295 0.000 2.405 126 C HN 0.690 nan 8.230 nan 0.000 0.537 127 H N 0.496 119.643 119.070 0.128 0.000 2.869 127 H HA 0.445 5.006 4.556 0.008 0.000 0.342 127 H C 0.205 175.578 175.328 0.074 0.000 1.250 127 H CA -0.305 55.796 56.048 0.089 0.000 1.217 127 H CB 1.730 31.532 29.762 0.067 0.000 1.917 127 H HN 0.637 nan 8.280 nan 0.000 0.586 128 S N 0.053 115.872 115.700 0.199 0.000 2.587 128 S HA -0.027 4.448 4.470 0.008 0.000 0.260 128 S C 0.224 174.882 174.600 0.097 0.000 1.353 128 S CA -0.490 57.781 58.200 0.117 0.000 0.995 128 S CB 0.512 63.767 63.200 0.092 0.000 0.912 128 S HN 0.669 nan 8.310 nan 0.000 0.568 129 Q N -0.214 119.626 119.800 0.067 0.000 2.481 129 Q HA -0.131 4.214 4.340 0.008 0.000 0.272 129 Q C 1.020 177.046 176.000 0.043 0.000 1.157 129 Q CA 1.491 57.323 55.803 0.047 0.000 0.935 129 Q CB -2.114 26.646 28.738 0.037 0.000 1.338 129 Q HN 1.859 nan 8.270 nan 0.000 0.494 130 G N -0.841 107.992 108.800 0.055 0.000 2.184 130 G HA2 -0.417 3.548 3.960 0.008 0.000 0.264 130 G HA3 -0.417 3.548 3.960 0.008 0.000 0.264 130 G C 0.032 174.963 174.900 0.051 0.000 0.975 130 G CA 0.342 45.466 45.100 0.040 0.000 0.642 130 G HN 0.615 nan 8.290 nan 0.000 0.536 131 E N 0.359 120.608 120.200 0.083 0.000 2.414 131 E HA 0.353 4.708 4.350 0.008 0.000 0.263 131 E C 0.213 176.899 176.600 0.143 0.000 1.000 131 E CA -0.189 56.268 56.400 0.095 0.000 0.914 131 E CB 0.098 29.863 29.700 0.109 0.000 0.948 131 E HN 0.385 nan 8.360 nan 0.000 0.444 132 I N 5.609 126.247 120.570 0.112 0.000 2.464 132 I HA 0.229 4.404 4.170 0.008 0.000 0.277 132 I C 0.047 176.272 176.117 0.181 0.000 1.040 132 I CA -0.586 60.805 61.300 0.152 0.000 1.153 132 I CB 1.123 39.156 38.000 0.056 0.000 1.274 132 I HN 0.438 nan 8.210 nan 0.000 0.469 133 R N 5.384 126.024 120.500 0.234 0.000 2.242 133 R HA 0.275 4.620 4.340 0.008 0.000 0.334 133 R C -0.481 175.917 176.300 0.163 0.000 1.071 133 R CA -0.759 55.447 56.100 0.177 0.000 0.922 133 R CB 0.642 31.041 30.300 0.166 0.000 1.023 133 R HN 0.467 nan 8.270 nan 0.000 0.458 134 L N 5.401 126.707 121.223 0.138 0.000 2.499 134 L HA -0.024 4.321 4.340 0.008 0.000 0.273 134 L C -0.222 176.584 176.870 -0.108 0.000 1.195 134 L CA 0.552 55.380 54.840 -0.019 0.000 0.882 134 L CB 0.566 42.633 42.059 0.014 0.000 1.133 134 L HN 0.722 nan 8.230 nan 0.000 0.483 135 L N 3.199 124.284 121.223 -0.231 0.000 2.737 135 L HA 0.434 4.779 4.340 0.008 0.000 0.182 135 L C 0.279 177.069 176.870 -0.134 0.000 1.361 135 L CA 0.682 55.437 54.840 -0.142 0.000 0.955 135 L CB -0.670 41.316 42.059 -0.123 0.000 1.267 135 L HN 0.818 nan 8.230 nan 0.000 0.572 136 Q N -1.316 118.392 119.800 -0.154 0.000 2.391 136 Q HA 0.441 4.786 4.340 0.008 0.000 0.279 136 Q C -1.684 174.256 176.000 -0.101 0.000 1.028 136 Q CA -0.333 55.411 55.803 -0.098 0.000 0.836 136 Q CB 2.103 30.811 28.738 -0.050 0.000 1.414 136 Q HN 0.232 nan 8.270 nan 0.000 0.397 137 S N 1.353 117.016 115.700 -0.060 0.000 2.593 137 S HA 0.458 4.933 4.470 0.008 0.000 0.297 137 S C -1.631 172.993 174.600 0.040 0.000 1.112 137 S CA -0.426 57.761 58.200 -0.022 0.000 1.043 137 S CB 0.814 64.004 63.200 -0.017 0.000 1.054 137 S HN 0.503 nan 8.310 nan 0.000 0.516 138 Y N 2.308 122.581 120.300 -0.045 0.000 2.335 138 Y HA 0.560 5.117 4.550 0.011 0.000 0.339 138 Y C -0.987 174.940 175.900 0.046 0.000 0.987 138 Y CA -0.643 57.444 58.100 -0.021 0.000 1.140 138 Y CB 0.588 39.011 38.460 -0.061 0.000 1.173 138 Y HN 0.319 nan 8.280 nan 0.000 0.486 139 V N 6.812 126.413 119.914 -0.522 0.000 2.334 139 V HA 0.126 4.251 4.120 0.008 0.000 0.281 139 V C 0.038 175.794 176.094 -0.563 0.000 1.016 139 V CA -1.111 60.973 62.300 -0.360 0.000 0.832 139 V CB 1.030 32.729 31.823 -0.205 0.000 0.999 139 V HN 0.784 nan 8.190 nan 0.000 0.439 140 D N 3.438 123.663 120.400 -0.291 0.000 2.478 140 D HA 0.046 4.691 4.640 0.008 0.000 0.234 140 D C 1.224 177.401 176.300 -0.205 0.000 1.154 140 D CA 0.720 54.605 54.000 -0.191 0.000 0.874 140 D CB 1.833 42.559 40.800 -0.122 0.000 1.198 140 D HN 0.609 nan 8.370 nan 0.000 0.455 141 A N 3.691 126.423 122.820 -0.146 0.000 1.902 141 A HA -0.172 4.153 4.320 0.008 0.000 0.217 141 A C 1.016 178.534 177.584 -0.109 0.000 1.181 141 A CA 1.143 53.111 52.037 -0.116 0.000 0.623 141 A CB -0.144 18.810 19.000 -0.077 0.000 0.818 141 A HN 0.655 nan 8.150 nan 0.000 0.443 142 D N -0.397 119.933 120.400 -0.118 0.000 2.343 142 D HA 0.450 5.095 4.640 0.008 0.000 0.255 142 D C 0.974 177.186 176.300 -0.146 0.000 1.187 142 D CA 0.492 54.420 54.000 -0.121 0.000 0.875 142 D CB 1.234 41.961 40.800 -0.122 0.000 1.136 142 D HN 0.147 nan 8.370 nan 0.000 0.469 143 A N 4.010 126.760 122.820 -0.117 0.000 2.121 143 A HA -0.112 4.213 4.320 0.008 0.000 0.218 143 A C 1.480 178.991 177.584 -0.123 0.000 1.154 143 A CA 0.820 52.789 52.037 -0.113 0.000 0.679 143 A CB 0.022 18.975 19.000 -0.078 0.000 0.795 143 A HN 0.565 nan 8.150 nan 0.000 0.458 144 D N -0.362 119.963 120.400 -0.124 0.000 2.348 144 D HA 0.050 4.695 4.640 0.008 0.000 0.211 144 D C 0.674 176.864 176.300 -0.185 0.000 0.998 144 D CA 0.243 54.169 54.000 -0.124 0.000 0.873 144 D CB -0.052 40.695 40.800 -0.089 0.000 0.925 144 D HN 0.514 nan 8.370 nan 0.000 0.524 145 E N 1.382 121.428 120.200 -0.257 0.000 2.442 145 E HA -0.029 4.326 4.350 0.008 0.000 0.262 145 E C -0.225 176.086 176.600 -0.482 0.000 1.004 145 E CA 0.247 56.400 56.400 -0.413 0.000 0.928 145 E CB 0.216 29.582 29.700 -0.556 0.000 0.937 145 E HN -0.171 nan 8.360 nan 0.000 0.446 146 N N 4.510 122.873 118.700 -0.561 0.000 2.609 146 N HA 0.141 4.886 4.740 0.008 0.000 0.268 146 N C -1.548 173.602 175.510 -0.600 0.000 1.106 146 N CA -0.491 52.274 53.050 -0.475 0.000 0.823 146 N CB 0.067 38.389 38.487 -0.276 0.000 1.263 146 N HN 0.230 nan 8.380 nan 0.000 0.533 147 F N 2.432 122.276 119.950 -0.177 0.000 2.538 147 F HA 0.158 4.691 4.527 0.010 0.000 0.371 147 F C 1.088 176.933 175.800 0.075 0.000 1.087 147 F CA -0.069 57.856 58.000 -0.126 0.000 1.250 147 F CB 0.389 39.387 39.000 -0.004 0.000 1.110 147 F HN 0.444 nan 8.300 nan 0.000 0.570 148 Y N -0.128 120.328 120.300 0.260 0.000 2.535 148 Y HA 0.198 4.753 4.550 0.009 0.000 0.266 148 Y C 1.165 177.211 175.900 0.244 0.000 1.088 148 Y CA -0.027 58.157 58.100 0.141 0.000 1.285 148 Y CB 0.096 38.493 38.460 -0.105 0.000 1.166 148 Y HN 0.534 nan 8.280 nan 0.000 0.525 149 T N -0.138 114.608 114.554 0.321 0.000 2.885 149 T HA 0.595 4.950 4.350 0.008 0.000 0.322 149 T C -1.574 173.171 174.700 0.074 0.000 1.387 149 T CA -0.562 61.660 62.100 0.204 0.000 1.041 149 T CB 0.568 69.548 68.868 0.185 0.000 1.287 149 T HN 0.193 nan 8.240 nan 0.000 0.491 150 C N 1.712 121.033 119.300 0.036 0.000 3.171 150 C HA 1.069 5.534 4.460 0.008 0.000 0.308 150 C C -0.748 174.234 174.990 -0.014 0.000 1.334 150 C CA -0.455 58.525 59.018 -0.063 0.000 1.473 150 C CB 0.677 28.328 27.740 -0.148 0.000 1.866 150 C HN 1.334 nan 8.230 nan 0.000 0.465 151 A N 0.234 123.039 122.820 -0.024 0.000 2.517 151 A HA 0.736 5.061 4.320 0.008 0.000 0.297 151 A C -1.771 175.974 177.584 0.268 0.000 1.050 151 A CA -0.299 51.851 52.037 0.189 0.000 0.694 151 A CB 0.546 19.696 19.000 0.249 0.000 1.277 151 A HN 0.946 nan 8.150 nan 0.000 0.400 152 W N 0.965 122.443 121.300 0.297 0.000 2.376 152 W HA 0.686 5.348 4.660 0.003 0.000 0.322 152 W C 0.806 177.334 176.519 0.015 0.000 1.160 152 W CA 0.443 57.912 57.345 0.206 0.000 1.218 152 W CB 2.153 31.756 29.460 0.239 0.000 1.205 152 W HN 0.816 nan 8.180 nan 0.000 0.559 153 T N 1.157 115.671 114.554 -0.066 0.000 2.618 153 T HA 0.612 4.967 4.350 0.008 0.000 0.286 153 T C -1.667 172.837 174.700 -0.326 0.000 1.027 153 T CA -0.565 61.150 62.100 -0.641 0.000 1.063 153 T CB 0.602 68.508 68.868 -1.603 0.000 1.440 153 T HN 0.258 nan 8.240 nan 0.000 0.505 154 Y N -0.466 119.564 120.300 -0.451 0.000 2.605 154 Y HA 0.715 5.264 4.550 -0.002 0.000 0.343 154 Y C -0.478 175.333 175.900 -0.148 0.000 1.036 154 Y CA -1.413 56.558 58.100 -0.216 0.000 1.065 154 Y CB 0.672 39.005 38.460 -0.212 0.000 1.288 154 Y HN 0.403 nan 8.280 nan 0.000 0.481 155 D N 0.921 121.367 120.400 0.077 0.000 2.383 155 D HA 0.061 4.706 4.640 0.008 0.000 0.252 155 D C 0.837 177.187 176.300 0.082 0.000 1.166 155 D CA 0.478 54.498 54.000 0.034 0.000 0.879 155 D CB 1.487 42.326 40.800 0.065 0.000 1.164 155 D HN 0.762 nan 8.370 nan 0.000 0.462 156 S N 3.436 119.145 115.700 0.015 0.000 2.474 156 S HA -0.101 4.374 4.470 0.008 0.000 0.235 156 S C 1.211 175.843 174.600 0.054 0.000 0.997 156 S CA 0.399 58.630 58.200 0.052 0.000 0.949 156 S CB 0.093 63.297 63.200 0.007 0.000 0.766 156 S HN 0.514 nan 8.310 nan 0.000 0.517 157 N N 1.449 120.165 118.700 0.026 0.000 2.439 157 N HA 0.011 4.756 4.740 0.008 0.000 0.176 157 N C 1.707 177.194 175.510 -0.037 0.000 1.029 157 N CA 1.710 54.760 53.050 -0.000 0.000 0.886 157 N CB -0.186 38.302 38.487 0.003 0.000 1.057 157 N HN 0.737 nan 8.380 nan 0.000 0.437 158 T N -2.295 112.218 114.554 -0.068 0.000 2.985 158 T HA 0.093 4.448 4.350 0.008 0.000 0.254 158 T C 1.064 175.546 174.700 -0.364 0.000 1.021 158 T CA 0.890 62.859 62.100 -0.219 0.000 0.957 158 T CB 0.044 68.786 68.868 -0.210 0.000 1.047 158 T HN 0.174 nan 8.240 nan 0.000 0.511 159 S N 0.204 115.823 115.700 -0.135 0.000 2.981 159 S HA -0.244 4.231 4.470 0.008 0.000 0.274 159 S C -0.017 174.575 174.600 -0.014 0.000 1.297 159 S CA 0.855 59.002 58.200 -0.088 0.000 1.266 159 S CB -2.563 60.535 63.200 -0.170 0.000 1.542 159 S HN 0.811 nan 8.310 nan 0.000 0.674 160 H N 3.665 122.788 119.070 0.088 0.000 2.886 160 H HA 0.465 5.028 4.556 0.012 0.000 0.329 160 H C -2.386 173.026 175.328 0.140 0.000 1.044 160 H CA -0.901 55.203 56.048 0.093 0.000 1.456 160 H CB -0.017 29.787 29.762 0.070 0.000 1.464 160 H HN 0.352 nan 8.280 nan 0.000 0.573 161 P HA 0.089 nan 4.420 nan 0.000 0.269 161 P C -0.252 177.211 177.300 0.271 0.000 1.209 161 P CA 0.105 63.408 63.100 0.338 0.000 0.776 161 P CB 0.683 32.637 31.700 0.423 0.000 0.876 162 L N 2.304 123.648 121.223 0.202 0.000 2.354 162 L HA 0.623 4.968 4.340 0.008 0.000 0.264 162 L C -0.656 176.198 176.870 -0.026 0.000 1.008 162 L CA -1.021 53.854 54.840 0.058 0.000 0.819 162 L CB 1.775 43.833 42.059 -0.003 0.000 1.339 162 L HN 0.171 nan 8.230 nan 0.000 0.420 163 L N 2.095 123.189 121.223 -0.214 0.000 2.349 163 L HA 0.799 5.144 4.340 0.008 0.000 0.278 163 L C -0.382 176.333 176.870 -0.259 0.000 0.996 163 L CA -0.285 54.288 54.840 -0.445 0.000 0.825 163 L CB 1.499 43.059 42.059 -0.830 0.000 1.243 163 L HN 0.662 nan 8.230 nan 0.000 0.412 164 A N 5.173 127.928 122.820 -0.108 0.000 2.301 164 A HA 0.745 5.070 4.320 0.008 0.000 0.298 164 A C -0.714 176.748 177.584 -0.204 0.000 1.185 164 A CA -0.259 51.723 52.037 -0.092 0.000 0.830 164 A CB 0.755 19.782 19.000 0.046 0.000 1.112 164 A HN 0.974 nan 8.150 nan 0.000 0.508 165 V N -0.842 118.903 119.914 -0.283 0.000 2.823 165 V HA 1.005 5.130 4.120 0.008 0.000 0.312 165 V C -0.056 175.899 176.094 -0.230 0.000 1.072 165 V CA -0.262 61.817 62.300 -0.368 0.000 0.937 165 V CB 0.976 32.333 31.823 -0.777 0.000 1.013 165 V HN 1.918 nan 8.190 nan 0.000 0.430 166 A N 1.504 124.280 122.820 -0.073 0.000 2.610 166 A HA 1.082 5.407 4.320 0.008 0.000 0.291 166 A C -0.073 177.618 177.584 0.178 0.000 1.086 166 A CA -0.022 52.069 52.037 0.089 0.000 0.677 166 A CB 1.515 20.530 19.000 0.024 0.000 1.278 166 A HN 2.306 nan 8.150 nan 0.000 0.414 167 G N -0.902 107.919 108.800 0.036 0.000 2.562 167 G HA2 0.531 4.496 3.960 0.008 0.000 0.190 167 G HA3 0.531 4.496 3.960 0.008 0.000 0.190 167 G C 1.033 175.647 174.900 -0.477 0.000 1.196 167 G CA 1.084 45.948 45.100 -0.393 0.000 0.986 167 G HN 1.908 nan 8.290 nan 0.000 0.512 168 S N -0.247 114.980 115.700 -0.789 0.000 2.419 168 S HA -0.065 4.410 4.470 0.008 0.000 0.233 168 S C 1.920 176.410 174.600 -0.184 0.000 1.016 168 S CA 1.581 59.552 58.200 -0.382 0.000 0.974 168 S CB -0.212 62.797 63.200 -0.319 0.000 0.786 168 S HN 0.478 nan 8.310 nan 0.000 0.492 169 R N 0.779 121.164 120.500 -0.192 0.000 2.316 169 R HA 0.159 4.504 4.340 0.008 0.000 0.202 169 R C 1.558 177.832 176.300 -0.043 0.000 1.029 169 R CA 0.452 56.487 56.100 -0.109 0.000 1.018 169 R CB -0.584 29.642 30.300 -0.122 0.000 0.888 169 R HN 0.645 nan 8.270 nan 0.000 0.471 170 G N 1.381 110.163 108.800 -0.030 0.000 2.160 170 G HA2 -0.274 3.691 3.960 0.008 0.000 0.251 170 G HA3 -0.274 3.691 3.960 0.008 0.000 0.251 170 G C 0.054 175.000 174.900 0.076 0.000 1.008 170 G CA 0.009 45.132 45.100 0.037 0.000 0.724 170 G HN 0.259 nan 8.290 nan 0.000 0.514 171 I N 0.527 121.123 120.570 0.043 0.000 2.378 171 I HA 0.457 4.632 4.170 0.008 0.000 0.291 171 I C 0.577 176.715 176.117 0.035 0.000 0.992 171 I CA -1.052 60.275 61.300 0.045 0.000 1.154 171 I CB 1.507 39.512 38.000 0.008 0.000 1.315 171 I HN -0.034 nan 8.210 nan 0.000 0.448 172 I N 6.763 127.326 120.570 -0.012 0.000 2.342 172 I HA 0.342 4.517 4.170 0.008 0.000 0.291 172 I C 0.099 176.179 176.117 -0.063 0.000 1.010 172 I CA -0.385 60.880 61.300 -0.058 0.000 1.308 172 I CB 0.542 38.457 38.000 -0.142 0.000 1.400 172 I HN 0.435 nan 8.210 nan 0.000 0.488 173 R N 6.768 127.202 120.500 -0.110 0.000 2.494 173 R HA 0.553 4.898 4.340 0.008 0.000 0.305 173 R C -1.093 175.085 176.300 -0.203 0.000 0.959 173 R CA -0.984 55.014 56.100 -0.171 0.000 0.864 173 R CB 2.202 32.356 30.300 -0.244 0.000 1.159 173 R HN 0.421 nan 8.270 nan 0.000 0.446 174 I N 5.256 125.717 120.570 -0.182 0.000 2.306 174 I HA 0.275 4.450 4.170 0.008 0.000 0.288 174 I C 0.110 176.108 176.117 -0.199 0.000 1.036 174 I CA -0.648 60.571 61.300 -0.136 0.000 1.221 174 I CB 0.708 38.674 38.000 -0.056 0.000 1.385 174 I HN 0.427 nan 8.210 nan 0.000 0.472 175 I N 5.420 125.841 120.570 -0.249 0.000 2.385 175 I HA 0.221 4.396 4.170 0.008 0.000 0.294 175 I C 0.637 176.654 176.117 -0.167 0.000 0.988 175 I CA -0.565 60.563 61.300 -0.287 0.000 1.265 175 I CB 1.207 38.977 38.000 -0.384 0.000 1.388 175 I HN 0.451 nan 8.210 nan 0.000 0.480 176 N N 9.054 127.685 118.700 -0.115 0.000 2.401 176 N HA 0.150 4.895 4.740 0.008 0.000 0.255 176 N C -1.717 173.770 175.510 -0.039 0.000 1.110 176 N CA -1.688 51.333 53.050 -0.048 0.000 0.949 176 N CB 1.399 39.867 38.487 -0.031 0.000 1.110 176 N HN 0.304 nan 8.380 nan 0.000 0.490 177 P HA -0.070 nan 4.420 nan 0.000 0.223 177 P C 1.562 178.891 177.300 0.048 0.000 1.151 177 P CA 0.775 63.895 63.100 0.034 0.000 0.787 177 P CB 0.598 32.416 31.700 0.195 0.000 0.788 178 I N 0.593 121.183 120.570 0.034 0.000 2.113 178 I HA -0.194 3.981 4.170 0.008 0.000 0.238 178 I C 2.369 178.486 176.117 0.000 0.000 1.070 178 I CA 2.460 63.766 61.300 0.011 0.000 1.332 178 I CB -0.928 37.056 38.000 -0.027 0.000 1.044 178 I HN 0.099 nan 8.210 nan 0.000 0.402 179 T N -3.528 111.023 114.554 -0.005 0.000 3.014 179 T HA 0.145 4.500 4.350 0.008 0.000 0.250 179 T C 1.000 175.706 174.700 0.011 0.000 1.060 179 T CA -0.148 61.952 62.100 -0.001 0.000 1.040 179 T CB 0.539 69.405 68.868 -0.004 0.000 0.971 179 T HN 0.164 nan 8.240 nan 0.000 0.497 180 M N 0.564 120.166 119.600 0.004 0.000 2.818 180 M HA -0.150 4.335 4.480 0.008 0.000 0.204 180 M C -0.545 175.790 176.300 0.059 0.000 0.552 180 M CA 0.477 55.789 55.300 0.021 0.000 0.687 180 M CB -2.822 29.814 32.600 0.060 0.000 2.512 180 M HN 0.568 nan 8.290 nan 0.000 0.563 181 Q N -0.389 119.416 119.800 0.009 0.000 2.327 181 Q HA 0.307 4.652 4.340 0.008 0.000 0.254 181 Q C 0.513 176.452 176.000 -0.101 0.000 0.952 181 Q CA -0.202 55.608 55.803 0.012 0.000 0.884 181 Q CB 1.763 30.501 28.738 0.001 0.000 1.224 181 Q HN 0.472 nan 8.270 nan 0.000 0.422 182 C N 5.051 124.276 119.300 -0.126 0.000 2.595 182 C HA 0.139 4.604 4.460 0.008 0.000 0.374 182 C C 1.681 176.606 174.990 -0.108 0.000 1.250 182 C CA -0.316 58.561 59.018 -0.235 0.000 1.595 182 C CB -1.690 25.921 27.740 -0.215 0.000 2.257 182 C HN 0.910 nan 8.230 nan 0.000 0.568 183 I N 4.152 124.652 120.570 -0.117 0.000 2.202 183 I HA -0.057 4.118 4.170 0.008 0.000 0.242 183 I C 1.308 177.368 176.117 -0.094 0.000 1.091 183 I CA 1.373 62.626 61.300 -0.078 0.000 1.368 183 I CB -0.267 37.694 38.000 -0.066 0.000 1.058 183 I HN 0.761 nan 8.210 nan 0.000 0.410 184 K N 0.207 120.521 120.400 -0.144 0.000 2.615 184 K HA 0.370 4.696 4.320 0.008 0.000 0.291 184 K C -1.210 175.202 176.600 -0.314 0.000 1.017 184 K CA -0.888 55.250 56.287 -0.249 0.000 0.882 184 K CB 1.770 34.075 32.500 -0.325 0.000 1.522 184 K HN 0.093 nan 8.250 nan 0.000 0.412 185 H N -1.046 117.701 119.070 -0.540 0.000 3.012 185 H HA 0.410 4.971 4.556 0.010 0.000 0.367 185 H C -1.800 173.051 175.328 -0.794 0.000 1.211 185 H CA -0.811 54.898 56.048 -0.565 0.000 1.139 185 H CB 1.147 30.745 29.762 -0.275 0.000 1.838 185 H HN 0.585 nan 8.280 nan 0.000 0.550 186 Y N 0.892 121.072 120.300 -0.200 0.000 2.328 186 Y HA 0.444 4.996 4.550 0.003 0.000 0.336 186 Y C 0.086 175.868 175.900 -0.197 0.000 0.960 186 Y CA -0.812 57.064 58.100 -0.373 0.000 1.134 186 Y CB 2.049 39.906 38.460 -1.004 0.000 1.166 186 Y HN 0.407 nan 8.280 nan 0.000 0.464 187 V N 1.616 121.594 119.914 0.107 0.000 2.850 187 V HA 0.902 5.027 4.120 0.008 0.000 0.315 187 V C 0.527 176.785 176.094 0.274 0.000 1.064 187 V CA 0.130 62.529 62.300 0.164 0.000 0.979 187 V CB 1.392 33.308 31.823 0.155 0.000 1.039 187 V HN 1.021 nan 8.190 nan 0.000 0.452 188 G N -0.856 108.105 108.800 0.268 0.000 4.366 188 G HA2 -0.102 3.863 3.960 0.008 0.000 0.194 188 G HA3 -0.102 3.863 3.960 0.008 0.000 0.194 188 G C 0.902 175.912 174.900 0.183 0.000 1.275 188 G CA 0.122 45.375 45.100 0.255 0.000 0.847 188 G HN 0.591 nan 8.290 nan 0.000 0.299 189 H N 1.302 120.519 119.070 0.246 0.000 2.357 189 H HA -0.109 4.452 4.556 0.008 0.000 0.296 189 H C 2.725 178.102 175.328 0.081 0.000 1.108 189 H CA 2.797 58.936 56.048 0.150 0.000 1.273 189 H CB -0.463 29.393 29.762 0.158 0.000 1.367 189 H HN 1.091 nan 8.280 nan 0.000 0.498 190 G N 0.319 109.241 108.800 0.203 0.000 2.530 190 G HA2 -0.357 3.608 3.960 0.008 0.000 0.247 190 G HA3 -0.357 3.608 3.960 0.008 0.000 0.247 190 G C 0.261 175.203 174.900 0.071 0.000 1.067 190 G CA 0.996 46.160 45.100 0.108 0.000 0.650 190 G HN 0.546 nan 8.290 nan 0.000 0.531 191 N N 0.370 119.119 118.700 0.081 0.000 2.402 191 N HA 0.687 5.432 4.740 0.008 0.000 0.294 191 N C 0.121 175.628 175.510 -0.006 0.000 1.203 191 N CA -0.182 52.881 53.050 0.023 0.000 0.838 191 N CB 1.369 39.860 38.487 0.006 0.000 1.306 191 N HN 0.723 nan 8.380 nan 0.000 0.510 192 A N 0.662 123.468 122.820 -0.022 0.000 2.565 192 A HA 0.102 4.427 4.320 0.008 0.000 0.237 192 A C -0.084 177.465 177.584 -0.059 0.000 1.053 192 A CA 0.246 52.275 52.037 -0.013 0.000 0.755 192 A CB -0.599 18.446 19.000 0.075 0.000 0.980 192 A HN 0.639 nan 8.150 nan 0.000 0.506 193 I N 2.792 123.336 120.570 -0.042 0.000 2.325 193 I HA 0.107 4.282 4.170 0.008 0.000 0.291 193 I C 0.864 177.021 176.117 0.066 0.000 1.019 193 I CA 0.004 61.257 61.300 -0.079 0.000 1.302 193 I CB 1.104 39.072 38.000 -0.053 0.000 1.401 193 I HN 0.858 nan 8.210 nan 0.000 0.485 194 N N 3.959 122.653 118.700 -0.009 0.000 2.402 194 N HA 0.024 4.769 4.740 0.008 0.000 0.174 194 N C 0.096 175.679 175.510 0.121 0.000 1.027 194 N CA 0.245 53.297 53.050 0.004 0.000 0.891 194 N CB 0.460 38.879 38.487 -0.112 0.000 1.016 194 N HN 0.583 nan 8.380 nan 0.000 0.439 195 E N 0.043 120.278 120.200 0.058 0.000 2.392 195 E HA 0.445 4.800 4.350 0.008 0.000 0.279 195 E C -1.893 174.719 176.600 0.021 0.000 0.964 195 E CA -0.557 55.881 56.400 0.063 0.000 0.777 195 E CB 1.452 31.178 29.700 0.043 0.000 1.249 195 E HN -0.081 nan 8.360 nan 0.000 0.449 196 L N 2.809 124.040 121.223 0.013 0.000 2.362 196 L HA 0.668 5.013 4.340 0.008 0.000 0.271 196 L C -0.586 176.267 176.870 -0.027 0.000 1.002 196 L CA -0.966 53.850 54.840 -0.040 0.000 0.818 196 L CB 1.699 43.701 42.059 -0.095 0.000 1.298 196 L HN 0.327 nan 8.230 nan 0.000 0.420 197 K N 2.275 122.650 120.400 -0.041 0.000 2.498 197 K HA 0.545 4.870 4.320 0.008 0.000 0.254 197 K C -1.446 175.212 176.600 0.097 0.000 0.933 197 K CA -0.584 55.762 56.287 0.099 0.000 0.806 197 K CB 2.712 35.343 32.500 0.218 0.000 1.301 197 K HN 0.182 nan 8.250 nan 0.000 0.432 198 F N 1.087 121.202 119.950 0.274 0.000 2.422 198 F HA 0.226 4.760 4.527 0.011 0.000 0.333 198 F C 1.304 177.072 175.800 -0.054 0.000 1.095 198 F CA -0.530 57.580 58.000 0.182 0.000 1.038 198 F CB 0.804 39.883 39.000 0.131 0.000 1.156 198 F HN 0.401 nan 8.300 nan 0.000 0.483 199 H N 5.333 124.228 119.070 -0.292 0.000 3.064 199 H HA 0.006 4.568 4.556 0.011 0.000 0.329 199 H C -1.597 173.537 175.328 -0.324 0.000 1.020 199 H CA -0.707 54.784 56.048 -0.928 0.000 1.402 199 H CB 1.354 30.825 29.762 -0.485 0.000 1.379 199 H HN 0.323 nan 8.280 nan 0.000 0.594 200 P HA -0.047 nan 4.420 nan 0.000 0.226 200 P C 0.802 178.200 177.300 0.163 0.000 1.153 200 P CA 1.025 64.133 63.100 0.013 0.000 0.777 200 P CB 0.543 32.204 31.700 -0.065 0.000 0.794 201 R N -1.342 119.352 120.500 0.323 0.000 2.453 201 R HA 0.170 4.515 4.340 0.008 0.000 0.233 201 R C 0.123 176.485 176.300 0.105 0.000 0.895 201 R CA 0.105 56.337 56.100 0.219 0.000 1.028 201 R CB 0.356 30.775 30.300 0.198 0.000 1.255 201 R HN 0.111 nan 8.270 nan 0.000 0.571 202 D N 2.043 122.457 120.400 0.024 0.000 2.471 202 D HA 0.191 4.836 4.640 0.008 0.000 0.245 202 D C -1.780 174.485 176.300 -0.059 0.000 1.116 202 D CA -2.230 51.708 54.000 -0.102 0.000 0.853 202 D CB 2.253 42.878 40.800 -0.291 0.000 1.123 202 D HN -0.147 nan 8.370 nan 0.000 0.540 203 P HA -0.056 nan 4.420 nan 0.000 0.226 203 P C 0.248 177.400 177.300 -0.247 0.000 1.153 203 P CA 0.695 63.523 63.100 -0.453 0.000 0.777 203 P CB 0.428 31.477 31.700 -1.084 0.000 0.794 204 N N -0.600 118.073 118.700 -0.045 0.000 2.412 204 N HA 0.073 4.818 4.740 0.008 0.000 0.184 204 N C 0.364 175.963 175.510 0.149 0.000 1.101 204 N CA 0.104 53.193 53.050 0.065 0.000 0.881 204 N CB -0.161 38.376 38.487 0.084 0.000 0.969 204 N HN 0.152 nan 8.380 nan 0.000 0.459 205 L N 1.876 123.215 121.223 0.193 0.000 2.270 205 L HA 0.349 4.695 4.340 0.008 0.000 0.286 205 L C -0.964 176.089 176.870 0.305 0.000 1.059 205 L CA -0.714 54.247 54.840 0.201 0.000 0.839 205 L CB 0.773 42.917 42.059 0.142 0.000 1.221 205 L HN 0.098 nan 8.230 nan 0.000 0.431 206 L N 5.060 126.391 121.223 0.179 0.000 2.296 206 L HA 0.510 4.855 4.340 0.008 0.000 0.286 206 L C -0.823 176.136 176.870 0.148 0.000 1.023 206 L CA -0.424 54.372 54.840 -0.074 0.000 0.812 206 L CB 1.614 43.499 42.059 -0.290 0.000 1.223 206 L HN 0.415 nan 8.230 nan 0.000 0.421 207 L N 5.305 126.597 121.223 0.115 0.000 2.265 207 L HA 0.641 4.986 4.340 0.008 0.000 0.289 207 L C -0.185 176.735 176.870 0.083 0.000 1.033 207 L CA 0.204 55.100 54.840 0.093 0.000 0.814 207 L CB 1.223 43.225 42.059 -0.095 0.000 1.203 207 L HN 0.812 nan 8.230 nan 0.000 0.423 208 S N 4.727 120.572 115.700 0.241 0.000 2.509 208 S HA 0.794 5.269 4.470 0.008 0.000 0.297 208 S C -0.388 174.329 174.600 0.197 0.000 1.118 208 S CA -0.394 57.956 58.200 0.250 0.000 1.074 208 S CB 1.676 65.150 63.200 0.456 0.000 1.038 208 S HN 0.974 nan 8.310 nan 0.000 0.498 209 V N 0.330 120.251 119.914 0.011 0.000 2.555 209 V HA 0.901 5.026 4.120 0.008 0.000 0.302 209 V C -0.275 175.686 176.094 -0.222 0.000 1.038 209 V CA -0.338 61.920 62.300 -0.070 0.000 0.887 209 V CB 1.237 33.014 31.823 -0.076 0.000 0.991 209 V HN 1.057 nan 8.190 nan 0.000 0.434 210 S N 3.030 118.570 115.700 -0.266 0.000 2.638 210 S HA 0.476 4.951 4.470 0.008 0.000 0.302 210 S C 0.667 175.185 174.600 -0.136 0.000 1.096 210 S CA -0.251 57.746 58.200 -0.338 0.000 0.953 210 S CB 2.043 64.851 63.200 -0.654 0.000 1.107 210 S HN 1.132 nan 8.310 nan 0.000 0.503 211 K N 0.649 120.982 120.400 -0.113 0.000 2.442 211 K HA -0.056 4.269 4.320 0.008 0.000 0.198 211 K C 0.532 177.143 176.600 0.019 0.000 1.042 211 K CA 1.840 58.094 56.287 -0.054 0.000 0.958 211 K CB -0.189 32.273 32.500 -0.063 0.000 0.766 211 K HN 0.658 nan 8.250 nan 0.000 0.474 212 D N -0.955 119.443 120.400 -0.005 0.000 2.342 212 D HA -0.065 4.580 4.640 0.008 0.000 0.221 212 D C -0.365 175.898 176.300 -0.062 0.000 1.101 212 D CA 0.077 54.024 54.000 -0.088 0.000 0.837 212 D CB -0.499 40.288 40.800 -0.021 0.000 0.938 212 D HN 0.559 nan 8.370 nan 0.000 0.508 213 H N -2.586 116.485 119.070 0.001 0.000 3.636 213 H HA -0.117 4.444 4.556 0.008 0.000 0.179 213 H C 0.245 175.629 175.328 0.094 0.000 0.968 213 H CA 0.177 56.248 56.048 0.037 0.000 1.220 213 H CB -1.492 28.301 29.762 0.052 0.000 1.023 213 H HN 0.407 nan 8.280 nan 0.000 0.366 214 A N 0.836 123.778 122.820 0.204 0.000 2.322 214 A HA 0.712 5.037 4.320 0.008 0.000 0.327 214 A C -0.380 177.316 177.584 0.187 0.000 1.134 214 A CA -0.648 51.498 52.037 0.182 0.000 0.831 214 A CB 1.336 20.422 19.000 0.144 0.000 1.288 214 A HN 0.092 nan 8.150 nan 0.000 0.472 215 L N 0.714 121.989 121.223 0.087 0.000 2.322 215 L HA 0.630 4.975 4.340 0.008 0.000 0.279 215 L C 0.457 177.403 176.870 0.127 0.000 1.036 215 L CA 0.132 55.006 54.840 0.057 0.000 0.807 215 L CB 1.464 43.351 42.059 -0.287 0.000 1.226 215 L HN 0.752 nan 8.230 nan 0.000 0.433 216 R N 1.887 122.451 120.500 0.107 0.000 2.686 216 R HA 0.667 5.012 4.340 0.008 0.000 0.286 216 R C -1.508 174.708 176.300 -0.139 0.000 0.969 216 R CA -0.980 55.018 56.100 -0.169 0.000 0.898 216 R CB 2.109 32.053 30.300 -0.592 0.000 1.183 216 R HN 0.302 nan 8.270 nan 0.000 0.456 217 L N 3.014 124.133 121.223 -0.174 0.000 2.272 217 L HA 0.501 4.846 4.340 0.008 0.000 0.289 217 L C -1.605 175.076 176.870 -0.315 0.000 1.032 217 L CA -0.288 54.514 54.840 -0.063 0.000 0.810 217 L CB 0.622 42.787 42.059 0.176 0.000 1.205 217 L HN 0.523 nan 8.230 nan 0.000 0.422 218 W N 3.626 124.863 121.300 -0.106 0.000 2.639 218 W HA 0.479 5.143 4.660 0.006 0.000 0.347 218 W C 0.072 176.450 176.519 -0.235 0.000 1.067 218 W CA -0.572 56.625 57.345 -0.246 0.000 1.218 218 W CB 0.919 30.117 29.460 -0.438 0.000 1.393 218 W HN 0.445 nan 8.180 nan 0.000 0.557 219 N N 3.551 122.204 118.700 -0.078 0.000 2.558 219 N HA 0.143 4.888 4.740 0.008 0.000 0.242 219 N C 0.203 175.634 175.510 -0.131 0.000 0.979 219 N CA -0.406 52.534 53.050 -0.182 0.000 0.931 219 N CB 0.662 38.898 38.487 -0.417 0.000 1.122 219 N HN 0.643 nan 8.380 nan 0.000 0.508 220 I N 0.795 121.340 120.570 -0.042 0.000 3.646 220 I HA 0.078 4.253 4.170 0.008 0.000 0.301 220 I C 1.412 177.580 176.117 0.086 0.000 1.276 220 I CA 0.272 61.610 61.300 0.063 0.000 1.254 220 I CB 0.243 38.341 38.000 0.162 0.000 1.020 220 I HN 0.361 nan 8.210 nan 0.000 0.473 221 Q N 2.215 122.025 119.800 0.017 0.000 2.134 221 Q HA -0.072 4.273 4.340 0.008 0.000 0.195 221 Q C 1.962 177.983 176.000 0.035 0.000 0.958 221 Q CA 2.233 58.065 55.803 0.048 0.000 0.840 221 Q CB -0.066 28.745 28.738 0.121 0.000 0.918 221 Q HN 0.599 nan 8.270 nan 0.000 0.467 222 T N -3.004 111.530 114.554 -0.032 0.000 3.054 222 T HA 0.211 4.566 4.350 0.008 0.000 0.255 222 T C -0.430 174.294 174.700 0.039 0.000 1.035 222 T CA 0.201 62.297 62.100 -0.006 0.000 0.941 222 T CB 0.098 68.928 68.868 -0.063 0.000 1.026 222 T HN 0.290 nan 8.240 nan 0.000 0.533 223 D N 2.133 122.575 120.400 0.070 0.000 2.746 223 D HA -0.120 4.525 4.640 0.008 0.000 0.236 223 D C -0.021 176.365 176.300 0.145 0.000 1.129 223 D CA 1.508 55.644 54.000 0.227 0.000 0.691 223 D CB -1.896 39.060 40.800 0.259 0.000 1.077 223 D HN 0.799 nan 8.370 nan 0.000 0.432 224 T N -2.490 112.036 114.554 -0.047 0.000 2.885 224 T HA 0.582 4.937 4.350 0.008 0.000 0.285 224 T C 0.020 174.647 174.700 -0.121 0.000 1.019 224 T CA -1.157 60.838 62.100 -0.176 0.000 1.010 224 T CB 2.539 70.983 68.868 -0.707 0.000 1.022 224 T HN 0.082 nan 8.240 nan 0.000 0.466 225 L N 4.402 125.564 121.223 -0.101 0.000 2.282 225 L HA 0.389 4.734 4.340 0.008 0.000 0.287 225 L C 0.951 177.715 176.870 -0.177 0.000 1.075 225 L CA -0.063 54.537 54.840 -0.400 0.000 0.839 225 L CB 0.039 41.755 42.059 -0.571 0.000 1.219 225 L HN 0.704 nan 8.230 nan 0.000 0.434 226 V N 4.500 124.297 119.914 -0.195 0.000 2.358 226 V HA 0.181 4.306 4.120 0.008 0.000 0.246 226 V C 1.081 177.102 176.094 -0.123 0.000 1.047 226 V CA 1.341 63.646 62.300 0.008 0.000 1.035 226 V CB -0.911 30.883 31.823 -0.048 0.000 0.658 226 V HN 0.910 nan 8.190 nan 0.000 0.452 227 A N -0.974 121.667 122.820 -0.299 0.000 2.608 227 A HA 0.738 5.064 4.320 0.008 0.000 0.292 227 A C -1.397 175.873 177.584 -0.524 0.000 1.066 227 A CA -0.532 51.233 52.037 -0.453 0.000 0.676 227 A CB 1.262 19.907 19.000 -0.591 0.000 1.277 227 A HN 0.116 nan 8.150 nan 0.000 0.413 228 I N 0.738 120.955 120.570 -0.589 0.000 2.436 228 I HA 0.429 4.604 4.170 0.008 0.000 0.289 228 I C -1.456 174.337 176.117 -0.540 0.000 1.010 228 I CA -0.214 60.834 61.300 -0.419 0.000 1.098 228 I CB 1.622 39.447 38.000 -0.292 0.000 1.266 228 I HN 0.536 nan 8.210 nan 0.000 0.434 229 F N 4.763 124.482 119.950 -0.385 0.000 2.308 229 F HA 0.681 5.212 4.527 0.007 0.000 0.370 229 F C 0.852 176.430 175.800 -0.370 0.000 1.100 229 F CA -0.318 57.314 58.000 -0.614 0.000 1.108 229 F CB 1.435 39.604 39.000 -1.384 0.000 1.293 229 F HN 0.595 nan 8.300 nan 0.000 0.478 230 G N 0.685 109.549 108.800 0.106 0.000 3.000 230 G HA2 0.661 4.626 3.960 0.008 0.000 0.170 230 G HA3 0.661 4.626 3.960 0.008 0.000 0.170 230 G C -0.174 174.891 174.900 0.276 0.000 1.160 230 G CA -0.174 45.062 45.100 0.226 0.000 0.945 230 G HN 1.032 nan 8.290 nan 0.000 0.593 231 G N -2.131 106.717 108.800 0.079 0.000 2.728 231 G HA2 0.165 4.130 3.960 0.008 0.000 0.294 231 G HA3 0.165 4.130 3.960 0.008 0.000 0.294 231 G C 0.977 175.778 174.900 -0.164 0.000 1.342 231 G CA 0.644 45.560 45.100 -0.306 0.000 0.866 231 G HN 1.860 nan 8.290 nan 0.000 0.534 232 V N -2.735 117.039 119.914 -0.232 0.000 2.719 232 V HA 0.140 4.265 4.120 0.008 0.000 0.252 232 V C 2.089 178.126 176.094 -0.095 0.000 1.065 232 V CA 2.379 64.610 62.300 -0.116 0.000 1.086 232 V CB -0.308 31.459 31.823 -0.094 0.000 0.700 232 V HN 0.602 nan 8.190 nan 0.000 0.467 233 E N 1.615 121.724 120.200 -0.153 0.000 2.481 233 E HA 0.192 4.547 4.350 0.008 0.000 0.195 233 E C 1.428 177.969 176.600 -0.099 0.000 1.047 233 E CA 0.698 57.031 56.400 -0.112 0.000 0.867 233 E CB -0.001 29.659 29.700 -0.066 0.000 0.858 233 E HN 0.691 nan 8.360 nan 0.000 0.513 234 G N 0.255 109.058 108.800 0.005 0.000 2.489 234 G HA2 0.013 3.978 3.960 0.008 0.000 0.271 234 G HA3 0.013 3.978 3.960 0.008 0.000 0.271 234 G C 0.025 174.948 174.900 0.038 0.000 1.427 234 G CA -0.518 44.693 45.100 0.184 0.000 1.057 234 G HN 0.136 nan 8.290 nan 0.000 0.532 235 H N -0.382 118.810 119.070 0.204 0.000 2.897 235 H HA 0.103 4.663 4.556 0.008 0.000 0.347 235 H C 0.636 175.930 175.328 -0.056 0.000 1.068 235 H CA 0.698 56.779 56.048 0.055 0.000 1.426 235 H CB 0.995 30.794 29.762 0.062 0.000 1.410 235 H HN 0.353 nan 8.280 nan 0.000 0.597 236 R N 1.378 121.839 120.500 -0.065 0.000 2.586 236 R HA 0.133 4.478 4.340 0.008 0.000 0.336 236 R C -0.383 175.583 176.300 -0.556 0.000 1.060 236 R CA -0.085 55.897 56.100 -0.197 0.000 1.079 236 R CB 0.602 30.840 30.300 -0.103 0.000 1.317 236 R HN 0.566 nan 8.270 nan 0.000 0.568 237 D N -0.121 119.739 120.400 -0.900 0.000 2.764 237 D HA 0.022 4.667 4.640 0.008 0.000 0.293 237 D C -1.120 174.831 176.300 -0.583 0.000 1.287 237 D CA -0.620 52.826 54.000 -0.923 0.000 0.768 237 D CB 1.019 41.568 40.800 -0.417 0.000 1.288 237 D HN -0.089 nan 8.370 nan 0.000 0.426 238 E N 0.292 120.323 120.200 -0.282 0.000 2.568 238 E HA 0.152 4.507 4.350 0.008 0.000 0.262 238 E C -0.147 176.303 176.600 -0.251 0.000 0.961 238 E CA 0.280 56.588 56.400 -0.154 0.000 0.945 238 E CB 0.723 30.285 29.700 -0.231 0.000 0.924 238 E HN 0.106 nan 8.360 nan 0.000 0.467 239 V N 4.829 124.619 119.914 -0.207 0.000 2.465 239 V HA 0.059 4.184 4.120 0.008 0.000 0.279 239 V C 1.120 177.093 176.094 -0.202 0.000 1.045 239 V CA -0.144 61.980 62.300 -0.294 0.000 0.938 239 V CB 1.067 32.730 31.823 -0.267 0.000 0.986 239 V HN 0.631 nan 8.190 nan 0.000 0.467 240 L N 2.442 123.561 121.223 -0.174 0.000 2.500 240 L HA 0.347 4.692 4.340 0.008 0.000 0.219 240 L C 0.904 177.772 176.870 -0.003 0.000 1.057 240 L CA 0.659 55.463 54.840 -0.059 0.000 0.854 240 L CB 0.717 42.760 42.059 -0.026 0.000 1.078 240 L HN 0.734 nan 8.230 nan 0.000 0.480 241 S N -1.077 114.594 115.700 -0.048 0.000 2.567 241 S HA 0.832 5.307 4.470 0.008 0.000 0.270 241 S C -1.737 172.847 174.600 -0.028 0.000 1.152 241 S CA 0.024 58.202 58.200 -0.037 0.000 0.835 241 S CB 1.954 65.119 63.200 -0.058 0.000 1.115 241 S HN 0.156 nan 8.310 nan 0.000 0.459 242 A N 1.843 124.652 122.820 -0.019 0.000 2.586 242 A HA 0.785 5.110 4.320 0.008 0.000 0.290 242 A C -2.037 175.561 177.584 0.023 0.000 1.086 242 A CA -0.464 51.572 52.037 -0.001 0.000 0.665 242 A CB 1.714 20.677 19.000 -0.062 0.000 1.279 242 A HN 0.786 nan 8.150 nan 0.000 0.423 243 D N -1.106 119.339 120.400 0.074 0.000 2.878 243 D HA 0.506 5.151 4.640 0.008 0.000 0.211 243 D C -1.710 174.786 176.300 0.327 0.000 1.271 243 D CA -0.092 54.034 54.000 0.210 0.000 0.845 243 D CB 0.773 41.742 40.800 0.281 0.000 1.679 243 D HN 0.386 nan 8.370 nan 0.000 0.536 244 Y N 1.612 122.027 120.300 0.193 0.000 2.326 244 Y HA 0.198 4.754 4.550 0.010 0.000 0.333 244 Y C 1.350 177.174 175.900 -0.127 0.000 1.240 244 Y CA -0.271 57.843 58.100 0.023 0.000 1.365 244 Y CB 0.554 38.941 38.460 -0.122 0.000 1.289 244 Y HN 0.363 nan 8.280 nan 0.000 0.548 245 D N 1.258 121.350 120.400 -0.514 0.000 2.380 245 D HA -0.073 4.572 4.640 0.008 0.000 0.254 245 D C 1.234 177.342 176.300 -0.319 0.000 1.288 245 D CA -0.430 53.049 54.000 -0.868 0.000 1.008 245 D CB 0.373 40.385 40.800 -1.314 0.000 1.099 245 D HN 0.561 nan 8.370 nan 0.000 0.537 246 L N -0.847 120.226 121.223 -0.249 0.000 2.051 246 L HA -0.163 4.182 4.340 0.008 0.000 0.214 246 L C 1.641 178.445 176.870 -0.111 0.000 1.076 246 L CA 1.773 56.538 54.840 -0.125 0.000 0.758 246 L CB -0.351 41.653 42.059 -0.092 0.000 0.890 246 L HN 0.498 nan 8.230 nan 0.000 0.433 247 L N -0.644 120.501 121.223 -0.130 0.000 2.700 247 L HA 0.358 4.703 4.340 0.008 0.000 0.234 247 L C 1.308 178.128 176.870 -0.083 0.000 1.156 247 L CA 0.253 55.054 54.840 -0.064 0.000 0.946 247 L CB -0.539 41.502 42.059 -0.029 0.000 1.216 247 L HN 0.479 nan 8.230 nan 0.000 0.493 248 G N 0.934 109.589 108.800 -0.242 0.000 2.249 248 G HA2 -0.301 3.664 3.960 0.008 0.000 0.273 248 G HA3 -0.301 3.664 3.960 0.008 0.000 0.273 248 G C 0.651 175.549 174.900 -0.004 0.000 1.036 248 G CA 0.651 45.506 45.100 -0.408 0.000 0.824 248 G HN 0.541 nan 8.290 nan 0.000 0.504 249 E N -0.503 119.682 120.200 -0.024 0.000 2.318 249 E HA 0.093 4.448 4.350 0.008 0.000 0.193 249 E C 1.268 177.896 176.600 0.048 0.000 0.998 249 E CA 1.198 57.619 56.400 0.035 0.000 0.859 249 E CB 0.119 29.807 29.700 -0.020 0.000 0.812 249 E HN 0.834 nan 8.360 nan 0.000 0.492 250 K N -0.205 120.183 120.400 -0.020 0.000 2.556 250 K HA 0.504 4.829 4.320 0.008 0.000 0.274 250 K C -1.209 175.441 176.600 0.083 0.000 0.966 250 K CA -0.692 55.627 56.287 0.053 0.000 0.865 250 K CB 1.617 34.132 32.500 0.026 0.000 1.444 250 K HN -0.170 nan 8.250 nan 0.000 0.433 251 I N 1.451 122.156 120.570 0.226 0.000 2.530 251 I HA 0.370 4.545 4.170 0.008 0.000 0.297 251 I C -1.091 175.337 176.117 0.517 0.000 1.011 251 I CA -1.181 60.251 61.300 0.220 0.000 1.107 251 I CB 2.169 40.085 38.000 -0.140 0.000 1.285 251 I HN 0.646 nan 8.210 nan 0.000 0.436 252 M N 6.058 125.978 119.600 0.535 0.000 2.181 252 M HA 0.385 4.870 4.480 0.008 0.000 0.323 252 M C -0.434 176.009 176.300 0.239 0.000 1.004 252 M CA -0.172 55.309 55.300 0.303 0.000 0.941 252 M CB 1.338 33.852 32.600 -0.143 0.000 1.579 252 M HN 0.582 nan 8.290 nan 0.000 0.427 253 S N 3.968 119.888 115.700 0.366 0.000 2.681 253 S HA 0.965 5.440 4.470 0.008 0.000 0.299 253 S C -0.424 174.373 174.600 0.327 0.000 1.113 253 S CA -0.559 57.839 58.200 0.330 0.000 1.013 253 S CB 1.188 64.702 63.200 0.523 0.000 1.076 253 S HN 1.179 nan 8.310 nan 0.000 0.534 254 C N -1.089 118.287 119.300 0.128 0.000 3.239 254 C HA 1.050 5.515 4.460 0.008 0.000 0.317 254 C C 0.297 175.206 174.990 -0.135 0.000 1.310 254 C CA 0.122 59.205 59.018 0.109 0.000 1.371 254 C CB 0.851 28.668 27.740 0.130 0.000 1.714 254 C HN 1.498 nan 8.230 nan 0.000 0.473 255 G N 0.291 109.027 108.800 -0.107 0.000 2.500 255 G HA2 0.424 4.389 3.960 0.008 0.000 0.299 255 G HA3 0.424 4.389 3.960 0.008 0.000 0.299 255 G C -0.149 174.647 174.900 -0.173 0.000 1.242 255 G CA -0.365 44.606 45.100 -0.214 0.000 0.859 255 G HN 0.769 nan 8.290 nan 0.000 0.481 256 M N 1.128 120.503 119.600 -0.376 0.000 2.630 256 M HA 0.060 4.545 4.480 0.008 0.000 0.254 256 M C 1.557 177.768 176.300 -0.148 0.000 1.092 256 M CA 1.266 56.199 55.300 -0.612 0.000 1.087 256 M CB -0.175 31.774 32.600 -1.085 0.000 1.453 256 M HN 0.588 nan 8.290 nan 0.000 0.509 257 D N -1.349 119.017 120.400 -0.057 0.000 2.336 257 D HA -0.106 4.539 4.640 0.008 0.000 0.229 257 D C 0.312 176.687 176.300 0.125 0.000 1.061 257 D CA 0.361 54.356 54.000 -0.008 0.000 0.875 257 D CB -0.751 40.025 40.800 -0.041 0.000 0.904 257 D HN 0.560 nan 8.370 nan 0.000 0.525 258 H N -1.811 117.288 119.070 0.048 0.000 3.642 258 H HA -0.176 4.385 4.556 0.008 0.000 0.185 258 H C -0.029 175.338 175.328 0.065 0.000 0.992 258 H CA 0.588 56.682 56.048 0.077 0.000 1.216 258 H CB -1.737 28.061 29.762 0.059 0.000 1.055 258 H HN 0.407 nan 8.280 nan 0.000 0.351 259 S N 0.706 116.521 115.700 0.192 0.000 2.651 259 S HA 0.696 5.171 4.470 0.008 0.000 0.291 259 S C -0.208 174.516 174.600 0.208 0.000 1.141 259 S CA -0.975 57.298 58.200 0.122 0.000 1.027 259 S CB 2.642 65.853 63.200 0.018 0.000 1.043 259 S HN 0.238 nan 8.310 nan 0.000 0.530 260 L N 1.798 123.109 121.223 0.146 0.000 2.322 260 L HA 0.601 4.946 4.340 0.008 0.000 0.281 260 L C -0.208 176.756 176.870 0.156 0.000 1.014 260 L CA -0.308 54.682 54.840 0.249 0.000 0.815 260 L CB 1.771 44.047 42.059 0.362 0.000 1.247 260 L HN 0.728 nan 8.230 nan 0.000 0.421 261 K N 3.130 123.619 120.400 0.148 0.000 2.378 261 K HA 0.641 4.966 4.320 0.008 0.000 0.252 261 K C -1.383 175.162 176.600 -0.091 0.000 0.931 261 K CA -0.854 55.359 56.287 -0.123 0.000 0.794 261 K CB 2.687 34.898 32.500 -0.481 0.000 1.181 261 K HN 0.231 nan 8.250 nan 0.000 0.425 262 L N 2.264 123.417 121.223 -0.117 0.000 2.325 262 L HA 0.569 4.914 4.340 0.008 0.000 0.279 262 L C -1.827 174.929 176.870 -0.189 0.000 1.054 262 L CA -0.012 54.863 54.840 0.059 0.000 0.804 262 L CB 0.554 42.769 42.059 0.260 0.000 1.200 262 L HN 0.589 nan 8.230 nan 0.000 0.436 263 W N 4.688 126.106 121.300 0.196 0.000 2.884 263 W HA 0.554 5.220 4.660 0.010 0.000 0.336 263 W C -0.463 176.161 176.519 0.176 0.000 1.038 263 W CA -0.643 56.813 57.345 0.186 0.000 1.247 263 W CB 1.068 30.581 29.460 0.090 0.000 1.351 263 W HN 0.305 nan 8.180 nan 0.000 0.446 264 R N 3.584 124.312 120.500 0.379 0.000 2.389 264 R HA 0.332 4.677 4.340 0.008 0.000 0.295 264 R C 1.021 177.505 176.300 0.307 0.000 1.075 264 R CA -0.281 55.984 56.100 0.275 0.000 1.005 264 R CB 0.908 31.328 30.300 0.201 0.000 0.987 264 R HN 0.754 nan 8.270 nan 0.000 0.452 265 I N -0.345 120.378 120.570 0.256 0.000 4.025 265 I HA 0.107 4.282 4.170 0.008 0.000 0.336 265 I C 0.635 176.876 176.117 0.206 0.000 1.390 265 I CA -0.352 61.111 61.300 0.271 0.000 1.099 265 I CB 0.140 38.331 38.000 0.318 0.000 1.049 265 I HN 0.420 nan 8.210 nan 0.000 0.394 266 N N 1.708 120.505 118.700 0.162 0.000 2.314 266 N HA -0.001 4.744 4.740 0.008 0.000 0.200 266 N C 0.418 175.992 175.510 0.106 0.000 1.135 266 N CA 0.212 53.337 53.050 0.125 0.000 0.835 266 N CB -0.427 38.116 38.487 0.094 0.000 0.989 266 N HN 0.496 nan 8.380 nan 0.000 0.478 267 S N 0.227 115.998 115.700 0.118 0.000 2.587 267 S HA 0.125 4.600 4.470 0.008 0.000 0.260 267 S C 1.141 175.789 174.600 0.079 0.000 1.353 267 S CA -0.500 57.757 58.200 0.095 0.000 0.995 267 S CB 1.409 64.671 63.200 0.104 0.000 0.912 267 S HN 0.122 nan 8.310 nan 0.000 0.568 268 K N 0.695 121.132 120.400 0.062 0.000 2.002 268 K HA -0.146 4.179 4.320 0.008 0.000 0.209 268 K C 2.468 179.098 176.600 0.050 0.000 1.048 268 K CA 1.279 57.597 56.287 0.051 0.000 0.930 268 K CB -0.352 32.172 32.500 0.039 0.000 0.714 268 K HN 0.614 nan 8.250 nan 0.000 0.438 269 R N 0.746 121.271 120.500 0.043 0.000 2.154 269 R HA -0.207 4.138 4.340 0.008 0.000 0.236 269 R C 2.345 178.668 176.300 0.040 0.000 1.121 269 R CA 2.215 58.333 56.100 0.029 0.000 0.915 269 R CB -0.184 30.128 30.300 0.020 0.000 0.856 269 R HN 0.128 nan 8.270 nan 0.000 0.431 270 M N -0.126 119.511 119.600 0.062 0.000 2.159 270 M HA -0.184 4.301 4.480 0.008 0.000 0.263 270 M C 2.351 178.711 176.300 0.100 0.000 1.063 270 M CA 1.651 57.002 55.300 0.084 0.000 1.110 270 M CB -0.667 32.014 32.600 0.134 0.000 1.374 270 M HN 0.340 nan 8.290 nan 0.000 0.411 271 M N -0.352 119.306 119.600 0.097 0.000 2.117 271 M HA -0.221 4.264 4.480 0.008 0.000 0.262 271 M C 2.021 178.376 176.300 0.091 0.000 1.065 271 M CA 1.429 56.786 55.300 0.097 0.000 1.114 271 M CB -0.652 31.999 32.600 0.084 0.000 1.361 271 M HN 0.384 nan 8.290 nan 0.000 0.408 272 N N 0.661 119.406 118.700 0.076 0.000 2.142 272 N HA -0.120 4.625 4.740 0.008 0.000 0.186 272 N C 1.669 177.234 175.510 0.092 0.000 1.023 272 N CA 1.486 54.581 53.050 0.075 0.000 0.852 272 N CB 0.096 38.614 38.487 0.053 0.000 0.998 272 N HN 0.299 nan 8.380 nan 0.000 0.424 273 A N 1.634 124.503 122.820 0.083 0.000 1.883 273 A HA -0.100 4.225 4.320 0.008 0.000 0.217 273 A C 2.315 179.995 177.584 0.160 0.000 1.186 273 A CA 1.057 53.163 52.037 0.116 0.000 0.624 273 A CB -0.725 18.309 19.000 0.057 0.000 0.822 273 A HN 0.356 nan 8.150 nan 0.000 0.444 274 I N -0.354 120.284 120.570 0.112 0.000 2.163 274 I HA -0.309 3.866 4.170 0.008 0.000 0.243 274 I C 2.564 178.764 176.117 0.138 0.000 1.085 274 I CA 2.011 63.363 61.300 0.087 0.000 1.347 274 I CB -0.264 37.802 38.000 0.109 0.000 1.044 274 I HN 0.395 nan 8.210 nan 0.000 0.408 275 K N 0.771 121.271 120.400 0.165 0.000 2.057 275 K HA -0.217 4.108 4.320 0.008 0.000 0.207 275 K C 2.000 178.711 176.600 0.185 0.000 1.049 275 K CA 1.439 57.839 56.287 0.189 0.000 0.931 275 K CB 0.027 32.604 32.500 0.127 0.000 0.714 275 K HN 0.216 nan 8.250 nan 0.000 0.440 276 E N 0.490 120.799 120.200 0.182 0.000 2.150 276 E HA -0.119 4.236 4.350 0.008 0.000 0.193 276 E C 2.035 178.766 176.600 0.218 0.000 0.985 276 E CA 1.347 57.893 56.400 0.244 0.000 0.814 276 E CB -0.054 29.830 29.700 0.306 0.000 0.752 276 E HN 0.468 nan 8.360 nan 0.000 0.466 277 S N -0.283 115.419 115.700 0.004 0.000 2.402 277 S HA -0.134 4.341 4.470 0.008 0.000 0.229 277 S C 1.956 176.361 174.600 -0.325 0.000 1.021 277 S CA 0.575 58.460 58.200 -0.525 0.000 0.974 277 S CB -0.445 62.372 63.200 -0.638 0.000 0.800 277 S HN 0.181 nan 8.310 nan 0.000 0.484 278 Y N 2.129 122.389 120.300 -0.066 0.000 2.337 278 Y HA 0.127 4.678 4.550 0.001 0.000 0.293 278 Y C 1.892 177.793 175.900 0.002 0.000 1.123 278 Y CA 0.798 58.879 58.100 -0.032 0.000 1.201 278 Y CB -0.239 38.209 38.460 -0.020 0.000 1.011 278 Y HN 0.282 nan 8.280 nan 0.000 0.545 279 D N -1.392 119.116 120.400 0.179 0.000 2.363 279 D HA -0.126 4.519 4.640 0.008 0.000 0.226 279 D C -0.321 176.056 176.300 0.129 0.000 1.020 279 D CA 0.458 54.541 54.000 0.138 0.000 0.892 279 D CB -0.327 40.553 40.800 0.133 0.000 0.900 279 D HN 0.232 nan 8.370 nan 0.000 0.531 280 Y N 1.741 122.038 120.300 -0.004 0.000 2.365 280 Y HA 0.273 4.828 4.550 0.009 0.000 0.340 280 Y C -0.335 175.558 175.900 -0.012 0.000 1.016 280 Y CA -0.626 57.472 58.100 -0.004 0.000 1.196 280 Y CB 0.451 38.870 38.460 -0.069 0.000 1.167 280 Y HN -0.302 nan 8.280 nan 0.000 0.509 281 N N 8.558 126.885 118.700 -0.621 0.000 2.577 281 N HA 0.316 5.061 4.740 0.008 0.000 0.275 281 N C -2.433 172.726 175.510 -0.585 0.000 1.091 281 N CA -2.381 50.406 53.050 -0.438 0.000 0.843 281 N CB 1.881 40.249 38.487 -0.199 0.000 1.295 281 N HN 0.320 nan 8.380 nan 0.000 0.530 282 P HA -0.028 nan 4.420 nan 0.000 0.228 282 P C 0.074 177.286 177.300 -0.148 0.000 1.151 282 P CA 1.002 63.916 63.100 -0.312 0.000 0.770 282 P CB 0.397 32.084 31.700 -0.021 0.000 0.786 283 N N -0.263 118.359 118.700 -0.131 0.000 2.422 283 N HA 0.025 4.770 4.740 0.008 0.000 0.181 283 N C 1.304 176.771 175.510 -0.073 0.000 1.080 283 N CA 0.216 53.222 53.050 -0.073 0.000 0.893 283 N CB 0.102 38.558 38.487 -0.052 0.000 0.973 283 N HN 0.031 nan 8.380 nan 0.000 0.456 284 K N 0.278 120.613 120.400 -0.108 0.000 2.414 284 K HA 0.190 4.515 4.320 0.008 0.000 0.204 284 K C -0.092 176.463 176.600 -0.075 0.000 1.026 284 K CA 0.160 56.399 56.287 -0.079 0.000 1.108 284 K CB 1.260 33.713 32.500 -0.079 0.000 0.855 284 K HN 0.001 nan 8.250 nan 0.000 0.517 285 T N -1.285 113.218 114.554 -0.086 0.000 2.711 285 T HA 0.285 4.640 4.350 0.008 0.000 0.302 285 T C -0.455 174.241 174.700 -0.007 0.000 1.373 285 T CA -0.490 61.583 62.100 -0.045 0.000 1.000 285 T CB 1.172 70.011 68.868 -0.049 0.000 1.483 285 T HN 0.081 nan 8.240 nan 0.000 0.499 286 N N -0.674 118.046 118.700 0.033 0.000 2.397 286 N HA 0.190 4.935 4.740 0.008 0.000 0.190 286 N C 0.466 176.029 175.510 0.088 0.000 1.099 286 N CA -0.431 52.649 53.050 0.050 0.000 0.876 286 N CB 0.393 38.901 38.487 0.035 0.000 1.143 286 N HN 0.487 nan 8.380 nan 0.000 0.468 287 R N 2.319 122.895 120.500 0.127 0.000 2.641 287 R HA 0.308 4.653 4.340 0.008 0.000 0.269 287 R C -2.618 173.825 176.300 0.237 0.000 1.074 287 R CA -1.302 54.888 56.100 0.149 0.000 1.133 287 R CB -0.435 29.953 30.300 0.147 0.000 1.029 287 R HN -0.114 nan 8.270 nan 0.000 0.488 288 P HA 0.064 nan 4.420 nan 0.000 0.276 288 P C -0.982 176.265 177.300 -0.089 0.000 1.244 288 P CA -0.549 62.599 63.100 0.079 0.000 0.801 288 P CB 0.396 32.100 31.700 0.008 0.000 1.006 289 F N 2.480 122.091 119.950 -0.565 0.000 2.506 289 F HA 0.171 4.708 4.527 0.015 0.000 0.371 289 F C 0.292 175.885 175.800 -0.345 0.000 1.078 289 F CA -0.633 56.937 58.000 -0.717 0.000 1.195 289 F CB -0.063 38.303 39.000 -1.055 0.000 1.099 289 F HN 0.057 nan 8.300 nan 0.000 0.548 290 I N 5.690 125.653 120.570 -1.012 0.000 2.452 290 I HA 0.070 4.245 4.170 0.008 0.000 0.287 290 I C 0.485 176.044 176.117 -0.930 0.000 1.079 290 I CA -0.100 60.749 61.300 -0.752 0.000 1.387 290 I CB -0.006 37.697 38.000 -0.495 0.000 1.404 290 I HN 0.483 nan 8.210 nan 0.000 0.522 291 S N 6.229 121.621 115.700 -0.513 0.000 2.584 291 S HA 0.208 4.683 4.470 0.008 0.000 0.273 291 S C 0.246 174.636 174.600 -0.349 0.000 1.311 291 S CA -0.768 57.209 58.200 -0.371 0.000 1.034 291 S CB 0.834 63.859 63.200 -0.291 0.000 0.939 291 S HN 0.411 nan 8.310 nan 0.000 0.513 292 Q N 2.448 122.058 119.800 -0.317 0.000 2.297 292 Q HA 0.160 4.505 4.340 0.008 0.000 0.267 292 Q C -0.372 175.396 176.000 -0.387 0.000 1.006 292 Q CA 0.034 55.648 55.803 -0.315 0.000 0.896 292 Q CB 0.324 28.886 28.738 -0.293 0.000 1.186 292 Q HN 0.359 nan 8.270 nan 0.000 0.392 293 K N 3.424 123.598 120.400 -0.376 0.000 2.253 293 K HA 0.403 4.728 4.320 0.008 0.000 0.277 293 K C -0.052 176.200 176.600 -0.579 0.000 1.053 293 K CA -0.492 55.488 56.287 -0.512 0.000 0.892 293 K CB 0.986 33.168 32.500 -0.530 0.000 1.102 293 K HN 0.418 nan 8.250 nan 0.000 0.469 294 I N 4.619 124.852 120.570 -0.561 0.000 2.328 294 I HA 0.140 4.315 4.170 0.008 0.000 0.287 294 I C 0.562 176.611 176.117 -0.114 0.000 1.012 294 I CA -0.462 60.656 61.300 -0.304 0.000 1.195 294 I CB 0.701 38.523 38.000 -0.297 0.000 1.350 294 I HN 0.487 nan 8.210 nan 0.000 0.464 295 H N 5.480 124.535 119.070 -0.025 0.000 2.594 295 H HA 0.334 4.896 4.556 0.009 0.000 0.279 295 H C -0.886 174.030 175.328 -0.686 0.000 1.042 295 H CA -0.030 55.823 56.048 -0.326 0.000 1.177 295 H CB 0.348 29.756 29.762 -0.589 0.000 1.524 295 H HN 0.311 nan 8.280 nan 0.000 0.537 296 F N 1.633 121.772 119.950 0.315 0.000 2.745 296 F HA 0.353 4.885 4.527 0.008 0.000 0.343 296 F C -2.355 173.438 175.800 -0.012 0.000 1.196 296 F CA -2.556 55.513 58.000 0.114 0.000 1.021 296 F CB 1.778 40.826 39.000 0.080 0.000 1.297 296 F HN -0.161 nan 8.300 nan 0.000 0.486 297 P HA 0.190 nan 4.420 nan 0.000 0.272 297 P C -0.121 177.081 177.300 -0.164 0.000 1.223 297 P CA -0.159 62.564 63.100 -0.629 0.000 0.784 297 P CB 1.069 32.199 31.700 -0.949 0.000 0.923 298 D N -0.104 120.255 120.400 -0.068 0.000 2.355 298 D HA 0.139 4.784 4.640 0.008 0.000 0.218 298 D C -0.046 176.352 176.300 0.163 0.000 1.004 298 D CA 0.866 54.915 54.000 0.081 0.000 0.880 298 D CB -0.194 40.690 40.800 0.139 0.000 0.911 298 D HN 0.301 nan 8.370 nan 0.000 0.528 299 F N -0.505 119.383 119.950 -0.103 0.000 2.744 299 F HA 0.456 4.987 4.527 0.008 0.000 0.311 299 F C -1.786 173.940 175.800 -0.124 0.000 1.144 299 F CA -0.842 57.123 58.000 -0.059 0.000 0.938 299 F CB 1.365 40.380 39.000 0.025 0.000 1.292 299 F HN -0.326 nan 8.300 nan 0.000 0.444 300 S N 2.349 117.388 115.700 -1.102 0.000 2.537 300 S HA 0.780 5.255 4.470 0.008 0.000 0.270 300 S C -1.556 172.460 174.600 -0.974 0.000 1.142 300 S CA -0.080 57.645 58.200 -0.792 0.000 0.870 300 S CB 1.928 64.840 63.200 -0.479 0.000 1.112 300 S HN 1.087 nan 8.310 nan 0.000 0.466 301 T N 1.997 116.260 114.554 -0.486 0.000 2.957 301 T HA 0.530 4.885 4.350 0.008 0.000 0.336 301 T C -1.015 173.566 174.700 -0.198 0.000 1.462 301 T CA -0.504 61.389 62.100 -0.345 0.000 1.073 301 T CB 1.227 69.936 68.868 -0.265 0.000 1.319 301 T HN 0.650 nan 8.240 nan 0.000 0.485 302 R N 1.991 122.393 120.500 -0.163 0.000 2.590 302 R HA 0.228 4.574 4.340 0.008 0.000 0.410 302 R C -0.261 175.981 176.300 -0.096 0.000 1.010 302 R CA -0.114 55.940 56.100 -0.078 0.000 1.155 302 R CB 0.440 30.713 30.300 -0.045 0.000 1.455 302 R HN 0.460 nan 8.270 nan 0.000 0.567 303 D N 0.177 120.468 120.400 -0.182 0.000 2.349 303 D HA 0.106 4.751 4.640 0.008 0.000 0.214 303 D C 1.405 177.530 176.300 -0.292 0.000 1.063 303 D CA 0.407 54.291 54.000 -0.194 0.000 0.847 303 D CB 0.545 41.237 40.800 -0.180 0.000 0.933 303 D HN 0.075 nan 8.370 nan 0.000 0.513 304 I N -0.030 120.290 120.570 -0.417 0.000 2.681 304 I HA 0.038 4.213 4.170 0.008 0.000 0.247 304 I C 0.886 176.622 176.117 -0.635 0.000 1.091 304 I CA 0.921 61.820 61.300 -0.668 0.000 1.442 304 I CB -0.586 36.777 38.000 -1.061 0.000 1.219 304 I HN 0.064 nan 8.210 nan 0.000 0.451 305 H N 0.956 119.929 119.070 -0.162 0.000 2.676 305 H HA 0.492 5.053 4.556 0.008 0.000 0.352 305 H C 0.062 175.324 175.328 -0.110 0.000 1.193 305 H CA -0.576 55.400 56.048 -0.119 0.000 1.243 305 H CB 1.678 31.384 29.762 -0.092 0.000 1.751 305 H HN -0.009 nan 8.280 nan 0.000 0.567 306 R N 0.602 121.095 120.500 -0.012 0.000 2.662 306 R HA 0.246 4.591 4.340 0.008 0.000 0.396 306 R C -0.090 175.990 176.300 -0.366 0.000 1.096 306 R CA -0.198 55.861 56.100 -0.069 0.000 1.081 306 R CB 0.427 30.724 30.300 -0.005 0.000 1.382 306 R HN 0.427 nan 8.270 nan 0.000 0.580 307 N N -0.393 117.942 118.700 -0.609 0.000 3.020 307 N HA 0.096 4.842 4.740 0.008 0.000 0.248 307 N C -1.267 174.016 175.510 -0.378 0.000 1.480 307 N CA -0.700 51.930 53.050 -0.701 0.000 0.874 307 N CB 0.971 39.336 38.487 -0.203 0.000 1.433 307 N HN -0.160 nan 8.380 nan 0.000 0.530 308 Y N 0.515 120.649 120.300 -0.276 0.000 2.954 308 Y HA -0.061 4.495 4.550 0.009 0.000 0.351 308 Y C 0.560 176.383 175.900 -0.128 0.000 1.282 308 Y CA -0.047 57.948 58.100 -0.175 0.000 1.614 308 Y CB -0.691 37.577 38.460 -0.321 0.000 1.183 308 Y HN 0.023 nan 8.280 nan 0.000 0.566 309 V N 5.429 125.367 119.914 0.040 0.000 2.339 309 V HA 0.067 4.192 4.120 0.008 0.000 0.261 309 V C 0.647 176.734 176.094 -0.011 0.000 1.058 309 V CA -0.551 61.711 62.300 -0.062 0.000 0.897 309 V CB 0.880 32.702 31.823 -0.001 0.000 1.052 309 V HN 0.741 nan 8.190 nan 0.000 0.480 310 D N 1.782 122.190 120.400 0.013 0.000 2.363 310 D HA 0.133 4.778 4.640 0.008 0.000 0.214 310 D C 0.080 176.364 176.300 -0.026 0.000 1.093 310 D CA -0.104 53.925 54.000 0.048 0.000 0.837 310 D CB 0.544 41.435 40.800 0.152 0.000 0.948 310 D HN 0.421 nan 8.370 nan 0.000 0.507 311 C N -0.030 119.252 119.300 -0.029 0.000 3.181 311 C HA 0.704 5.169 4.460 0.008 0.000 0.362 311 C C -1.763 173.218 174.990 -0.014 0.000 1.125 311 C CA -0.609 58.323 59.018 -0.143 0.000 1.265 311 C CB 0.973 28.525 27.740 -0.315 0.000 1.632 311 C HN 0.107 nan 8.230 nan 0.000 0.525 312 V N 5.156 125.025 119.914 -0.075 0.000 2.969 312 V HA 0.943 5.068 4.120 0.008 0.000 0.304 312 V C -1.222 174.905 176.094 0.055 0.000 1.192 312 V CA -0.247 62.102 62.300 0.081 0.000 0.962 312 V CB 2.123 33.984 31.823 0.065 0.000 1.045 312 V HN 1.084 nan 8.190 nan 0.000 0.428 313 R N 4.247 124.835 120.500 0.148 0.000 2.536 313 R HA 0.471 4.817 4.340 0.008 0.000 0.269 313 R C -2.181 174.182 176.300 0.104 0.000 1.113 313 R CA -0.379 55.841 56.100 0.201 0.000 0.948 313 R CB 1.238 31.788 30.300 0.417 0.000 1.237 313 R HN 0.721 nan 8.270 nan 0.000 0.441 314 W N 4.743 126.098 121.300 0.091 0.000 2.218 314 W HA 0.316 4.982 4.660 0.009 0.000 0.326 314 W C -0.086 176.455 176.519 0.037 0.000 1.276 314 W CA -0.250 57.109 57.345 0.023 0.000 1.210 314 W CB 0.723 30.192 29.460 0.015 0.000 1.143 314 W HN 0.353 nan 8.180 nan 0.000 0.563 315 L N 5.118 126.477 121.223 0.226 0.000 2.435 315 L HA 0.561 4.906 4.340 0.008 0.000 0.253 315 L C 0.646 177.606 176.870 0.150 0.000 1.087 315 L CA 0.665 55.602 54.840 0.161 0.000 0.950 315 L CB -0.130 41.987 42.059 0.095 0.000 1.304 315 L HN 0.751 nan 8.230 nan 0.000 0.453 316 G N 2.816 111.709 108.800 0.155 0.000 2.536 316 G HA2 -0.350 3.615 3.960 0.008 0.000 0.280 316 G HA3 -0.350 3.615 3.960 0.008 0.000 0.280 316 G C 0.488 175.480 174.900 0.154 0.000 1.152 316 G CA 0.371 45.532 45.100 0.100 0.000 0.970 316 G HN 0.445 nan 8.290 nan 0.000 0.549 317 D N 1.239 121.707 120.400 0.113 0.000 2.340 317 D HA 0.278 4.923 4.640 0.008 0.000 0.220 317 D C 1.361 177.754 176.300 0.155 0.000 1.039 317 D CA 0.402 54.495 54.000 0.154 0.000 0.866 317 D CB 0.027 40.862 40.800 0.057 0.000 0.913 317 D HN 0.408 nan 8.370 nan 0.000 0.523 318 L N 0.237 121.504 121.223 0.074 0.000 2.365 318 L HA 0.418 4.763 4.340 0.008 0.000 0.267 318 L C 0.042 176.724 176.870 -0.315 0.000 1.033 318 L CA -0.938 53.817 54.840 -0.142 0.000 0.802 318 L CB 1.418 43.417 42.059 -0.100 0.000 1.267 318 L HN -0.242 nan 8.230 nan 0.000 0.457 319 I N 1.852 122.018 120.570 -0.672 0.000 2.569 319 I HA 0.448 4.623 4.170 0.008 0.000 0.296 319 I C -0.437 175.431 176.117 -0.416 0.000 1.028 319 I CA -0.462 60.359 61.300 -0.799 0.000 1.082 319 I CB 1.972 39.055 38.000 -1.528 0.000 1.264 319 I HN 0.394 nan 8.210 nan 0.000 0.429 320 L N 5.021 126.172 121.223 -0.120 0.000 2.343 320 L HA 0.531 4.876 4.340 0.008 0.000 0.278 320 L C -0.171 176.875 176.870 0.292 0.000 0.996 320 L CA -0.167 54.707 54.840 0.057 0.000 0.831 320 L CB 1.746 43.823 42.059 0.031 0.000 1.232 320 L HN 0.799 nan 8.230 nan 0.000 0.413 321 S N 2.542 118.470 115.700 0.379 0.000 2.618 321 S HA 0.840 5.316 4.470 0.008 0.000 0.277 321 S C -1.125 173.740 174.600 0.441 0.000 1.138 321 S CA -0.956 57.543 58.200 0.498 0.000 0.844 321 S CB 2.762 66.308 63.200 0.577 0.000 1.127 321 S HN 0.618 nan 8.310 nan 0.000 0.474 322 K N -0.640 119.889 120.400 0.215 0.000 2.512 322 K HA 0.817 5.142 4.320 0.008 0.000 0.263 322 K C -0.476 175.881 176.600 -0.406 0.000 0.966 322 K CA -0.689 55.604 56.287 0.009 0.000 0.851 322 K CB 1.828 34.498 32.500 0.282 0.000 1.395 322 K HN 0.635 nan 8.250 nan 0.000 0.440 323 S N -0.360 115.117 115.700 -0.373 0.000 2.894 323 S HA 0.369 4.844 4.470 0.008 0.000 0.298 323 S C -0.026 174.609 174.600 0.060 0.000 1.054 323 S CA -0.437 57.667 58.200 -0.159 0.000 0.903 323 S CB 0.588 63.672 63.200 -0.194 0.000 1.356 323 S HN 0.957 nan 8.310 nan 0.000 0.626 324 C N 0.816 120.181 119.300 0.109 0.000 2.285 324 C HA 0.632 5.097 4.460 0.008 0.000 0.361 324 C C 0.488 175.495 174.990 0.027 0.000 1.361 324 C CA -0.579 58.501 59.018 0.104 0.000 1.775 324 C CB -2.367 25.437 27.740 0.105 0.000 2.409 324 C HN 0.755 nan 8.230 nan 0.000 0.572 325 E N 0.658 120.866 120.200 0.013 0.000 2.624 325 E HA 0.138 4.493 4.350 0.008 0.000 0.210 325 E C -0.168 176.354 176.600 -0.129 0.000 0.997 325 E CA -0.378 55.999 56.400 -0.038 0.000 0.999 325 E CB -0.001 29.689 29.700 -0.016 0.000 1.040 325 E HN 0.512 nan 8.360 nan 0.000 0.469 326 N N 0.624 119.214 118.700 -0.183 0.000 2.754 326 N HA -0.181 4.564 4.740 0.008 0.000 0.248 326 N C -1.084 173.823 175.510 -1.006 0.000 1.093 326 N CA 1.174 53.842 53.050 -0.637 0.000 0.699 326 N CB -1.262 36.988 38.487 -0.395 0.000 1.016 326 N HN 0.331 nan 8.380 nan 0.000 0.552 327 A N 0.010 122.504 122.820 -0.542 0.000 2.513 327 A HA 0.700 5.025 4.320 0.008 0.000 0.296 327 A C -0.387 177.245 177.584 0.080 0.000 1.052 327 A CA -0.614 51.273 52.037 -0.251 0.000 0.714 327 A CB 1.276 20.188 19.000 -0.146 0.000 1.279 327 A HN 0.150 nan 8.150 nan 0.000 0.397 328 I N 2.590 123.227 120.570 0.111 0.000 2.321 328 I HA 0.391 4.566 4.170 0.008 0.000 0.291 328 I C -0.373 175.661 176.117 -0.139 0.000 0.998 328 I CA -0.741 60.577 61.300 0.029 0.000 1.227 328 I CB 1.676 39.590 38.000 -0.143 0.000 1.368 328 I HN 0.359 nan 8.210 nan 0.000 0.466 329 V N 5.843 125.758 119.914 0.002 0.000 2.472 329 V HA 0.249 4.374 4.120 0.008 0.000 0.290 329 V C -0.156 175.937 176.094 -0.001 0.000 1.037 329 V CA -0.601 61.650 62.300 -0.081 0.000 0.908 329 V CB 1.705 33.468 31.823 -0.100 0.000 0.985 329 V HN 0.851 nan 8.190 nan 0.000 0.454 330 C N 7.972 127.186 119.300 -0.143 0.000 2.303 330 C HA 0.907 5.372 4.460 0.008 0.000 0.326 330 C C -0.737 174.291 174.990 0.063 0.000 1.285 330 C CA -0.481 58.486 59.018 -0.084 0.000 1.675 330 C CB -0.273 27.349 27.740 -0.196 0.000 2.289 330 C HN 1.025 nan 8.230 nan 0.000 0.512 331 W N 5.101 126.326 121.300 -0.125 0.000 2.989 331 W HA 0.604 5.270 4.660 0.009 0.000 0.344 331 W C -2.155 174.303 176.519 -0.102 0.000 1.233 331 W CA -0.867 56.411 57.345 -0.112 0.000 1.187 331 W CB 0.760 30.147 29.460 -0.121 0.000 1.443 331 W HN 0.783 nan 8.180 nan 0.000 0.573 332 K N 0.494 120.944 120.400 0.084 0.000 2.508 332 K HA 0.673 4.999 4.320 0.008 0.000 0.260 332 K C -3.087 173.588 176.600 0.124 0.000 0.949 332 K CA -1.892 54.291 56.287 -0.174 0.000 0.834 332 K CB 2.630 35.059 32.500 -0.120 0.000 1.365 332 K HN -0.090 nan 8.250 nan 0.000 0.437 333 P HA 0.162 nan 4.420 nan 0.000 0.272 333 P C 0.300 177.510 177.300 -0.151 0.000 1.223 333 P CA 0.868 63.762 63.100 -0.343 0.000 0.784 333 P CB 0.728 31.721 31.700 -1.179 0.000 0.923 334 G N 0.913 109.698 108.800 -0.025 0.000 2.698 334 G HA2 -0.227 3.738 3.960 0.008 0.000 0.233 334 G HA3 -0.227 3.738 3.960 0.008 0.000 0.233 334 G C -0.458 174.465 174.900 0.038 0.000 1.352 334 G CA -0.370 44.749 45.100 0.031 0.000 0.879 334 G HN 0.600 nan 8.290 nan 0.000 0.567 335 K N -1.168 119.249 120.400 0.028 0.000 2.273 335 K HA 0.541 4.866 4.320 0.008 0.000 0.240 335 K C 1.832 178.441 176.600 0.014 0.000 1.056 335 K CA 0.068 56.369 56.287 0.023 0.000 0.910 335 K CB 0.334 32.845 32.500 0.019 0.000 1.196 335 K HN 0.541 nan 8.250 nan 0.000 0.509 336 M N 0.938 120.545 119.600 0.012 0.000 2.117 336 M HA -0.143 4.342 4.480 0.008 0.000 0.262 336 M C 0.850 177.153 176.300 0.006 0.000 1.065 336 M CA 1.909 57.214 55.300 0.008 0.000 1.114 336 M CB 0.107 32.711 32.600 0.006 0.000 1.361 336 M HN 0.512 nan 8.290 nan 0.000 0.408 337 E N 0.036 120.239 120.200 0.006 0.000 2.474 337 E HA 0.032 4.387 4.350 0.008 0.000 0.195 337 E C -0.527 176.076 176.600 0.004 0.000 1.039 337 E CA -0.141 56.263 56.400 0.005 0.000 0.881 337 E CB 0.112 29.816 29.700 0.007 0.000 0.970 337 E HN 0.482 nan 8.360 nan 0.000 0.486 338 D N 1.905 122.306 120.400 0.002 0.000 2.390 338 D HA 0.012 4.657 4.640 0.008 0.000 0.249 338 D C -0.095 176.201 176.300 -0.007 0.000 1.144 338 D CA 0.363 54.362 54.000 -0.001 0.000 0.880 338 D CB 0.691 41.490 40.800 -0.003 0.000 1.182 338 D HN -0.081 nan 8.370 nan 0.000 0.451 339 D N 1.657 122.055 120.400 -0.003 0.000 2.390 339 D HA -0.026 4.619 4.640 0.008 0.000 0.249 339 D C 1.288 177.583 176.300 -0.008 0.000 1.144 339 D CA -0.458 53.541 54.000 -0.003 0.000 0.880 339 D CB 1.232 42.034 40.800 0.002 0.000 1.182 339 D HN 0.215 nan 8.370 nan 0.000 0.451 340 I N 3.294 123.860 120.570 -0.007 0.000 2.264 340 I HA -0.255 3.920 4.170 0.008 0.000 0.248 340 I C 1.316 177.437 176.117 0.008 0.000 1.111 340 I CA 1.544 62.842 61.300 -0.003 0.000 1.382 340 I CB 0.051 38.074 38.000 0.037 0.000 1.060 340 I HN 0.362 nan 8.210 nan 0.000 0.418 341 D N 0.309 120.713 120.400 0.006 0.000 2.363 341 D HA -0.069 4.576 4.640 0.008 0.000 0.226 341 D C 1.456 177.770 176.300 0.022 0.000 1.020 341 D CA 0.599 54.608 54.000 0.015 0.000 0.892 341 D CB -0.065 40.740 40.800 0.008 0.000 0.900 341 D HN 0.453 nan 8.370 nan 0.000 0.531 342 K N 0.405 120.815 120.400 0.017 0.000 2.397 342 K HA 0.147 4.472 4.320 0.008 0.000 0.202 342 K C 0.180 176.798 176.600 0.029 0.000 1.022 342 K CA -0.262 56.038 56.287 0.022 0.000 1.141 342 K CB 1.104 33.614 32.500 0.016 0.000 0.857 342 K HN -0.042 nan 8.250 nan 0.000 0.514 343 I N 3.228 123.817 120.570 0.032 0.000 2.363 343 I HA 0.044 4.219 4.170 0.008 0.000 0.292 343 I C 0.368 176.539 176.117 0.090 0.000 1.075 343 I CA -0.053 61.277 61.300 0.049 0.000 1.333 343 I CB 0.200 38.198 38.000 -0.004 0.000 1.415 343 I HN -0.014 nan 8.210 nan 0.000 0.502 344 K N 7.990 128.445 120.400 0.092 0.000 2.295 344 K HA 0.199 4.524 4.320 0.008 0.000 0.270 344 K C -1.537 175.139 176.600 0.127 0.000 1.011 344 K CA -1.409 54.931 56.287 0.087 0.000 0.953 344 K CB 0.362 32.898 32.500 0.060 0.000 0.956 344 K HN 0.207 nan 8.250 nan 0.000 0.477 345 P HA -0.194 nan 4.420 nan 0.000 0.220 345 P C 0.847 178.171 177.300 0.039 0.000 1.144 345 P CA 1.318 64.462 63.100 0.074 0.000 0.800 345 P CB 0.148 31.868 31.700 0.033 0.000 0.772 346 S N -2.072 113.653 115.700 0.042 0.000 2.527 346 S HA 0.000 4.475 4.470 0.008 0.000 0.222 346 S C 0.866 175.491 174.600 0.042 0.000 0.985 346 S CA -0.095 58.114 58.200 0.016 0.000 0.921 346 S CB -0.788 62.419 63.200 0.012 0.000 0.772 346 S HN 0.036 nan 8.310 nan 0.000 0.529 347 E N 3.205 123.484 120.200 0.131 0.000 2.868 347 E HA -0.030 4.326 4.350 0.008 0.000 0.246 347 E C 0.720 177.424 176.600 0.174 0.000 0.962 347 E CA 0.426 56.956 56.400 0.217 0.000 0.955 347 E CB 0.187 30.125 29.700 0.397 0.000 0.903 347 E HN 0.445 nan 8.360 nan 0.000 0.524 348 S N 2.196 117.966 115.700 0.115 0.000 2.539 348 S HA 0.185 4.660 4.470 0.008 0.000 0.221 348 S C 0.220 174.872 174.600 0.087 0.000 0.987 348 S CA -0.430 57.801 58.200 0.051 0.000 0.929 348 S CB -0.025 63.179 63.200 0.006 0.000 0.832 348 S HN 0.433 nan 8.310 nan 0.000 0.492 349 N N 1.097 119.889 118.700 0.153 0.000 2.466 349 N HA 0.632 5.377 4.740 0.008 0.000 0.294 349 N C -0.955 174.673 175.510 0.196 0.000 1.129 349 N CA -0.758 52.368 53.050 0.127 0.000 0.931 349 N CB 2.049 40.587 38.487 0.084 0.000 1.193 349 N HN 0.216 nan 8.380 nan 0.000 0.500 350 V N -2.028 117.961 119.914 0.125 0.000 3.078 350 V HA 0.682 4.807 4.120 0.008 0.000 0.311 350 V C -0.544 175.608 176.094 0.096 0.000 1.138 350 V CA -0.700 61.691 62.300 0.153 0.000 1.007 350 V CB 1.854 33.725 31.823 0.080 0.000 1.045 350 V HN 0.524 nan 8.190 nan 0.000 0.432 351 T N 4.826 119.461 114.554 0.135 0.000 2.792 351 T HA 0.642 4.997 4.350 0.008 0.000 0.280 351 T C -0.460 174.304 174.700 0.107 0.000 0.990 351 T CA -0.242 61.906 62.100 0.080 0.000 0.960 351 T CB 1.063 69.962 68.868 0.051 0.000 0.939 351 T HN 0.591 nan 8.240 nan 0.000 0.439 352 I N 4.469 125.063 120.570 0.039 0.000 2.315 352 I HA 0.266 4.441 4.170 0.008 0.000 0.291 352 I C 0.622 176.728 176.117 -0.017 0.000 1.006 352 I CA -0.385 60.927 61.300 0.019 0.000 1.265 352 I CB 1.154 39.124 38.000 -0.051 0.000 1.387 352 I HN 0.664 nan 8.210 nan 0.000 0.475 353 L N 5.412 126.625 121.223 -0.017 0.000 2.766 353 L HA 0.470 4.815 4.340 0.008 0.000 0.242 353 L C 0.755 177.593 176.870 -0.054 0.000 1.136 353 L CA 0.091 54.913 54.840 -0.029 0.000 0.933 353 L CB 0.493 42.554 42.059 0.004 0.000 1.241 353 L HN 0.871 nan 8.230 nan 0.000 0.522 354 G N -0.070 108.654 108.800 -0.127 0.000 2.339 354 G HA2 0.304 4.269 3.960 0.008 0.000 0.302 354 G HA3 0.304 4.269 3.960 0.008 0.000 0.302 354 G C -1.799 172.863 174.900 -0.398 0.000 1.425 354 G CA -0.879 44.102 45.100 -0.198 0.000 0.899 354 G HN -0.087 nan 8.290 nan 0.000 0.619 355 R N -0.333 119.879 120.500 -0.480 0.000 2.515 355 R HA 0.540 4.885 4.340 0.008 0.000 0.278 355 R C -1.620 174.432 176.300 -0.412 0.000 1.107 355 R CA -0.770 55.029 56.100 -0.501 0.000 0.945 355 R CB 1.008 31.165 30.300 -0.237 0.000 1.219 355 R HN 0.333 nan 8.270 nan 0.000 0.434 356 F N 2.791 122.641 119.950 -0.166 0.000 2.361 356 F HA 0.360 4.891 4.527 0.008 0.000 0.364 356 F C 0.299 176.092 175.800 -0.012 0.000 1.120 356 F CA -0.897 57.002 58.000 -0.170 0.000 1.102 356 F CB 0.977 39.496 39.000 -0.801 0.000 1.183 356 F HN 0.231 nan 8.300 nan 0.000 0.476 357 D N 2.629 123.160 120.400 0.218 0.000 2.229 357 D HA 0.488 5.133 4.640 0.008 0.000 0.249 357 D C -0.314 176.033 176.300 0.079 0.000 1.027 357 D CA 0.139 54.120 54.000 -0.032 0.000 0.923 357 D CB 1.843 42.622 40.800 -0.036 0.000 1.174 357 D HN 0.499 nan 8.370 nan 0.000 0.443 358 Y N -2.385 117.885 120.300 -0.049 0.000 2.958 358 Y HA 0.668 5.223 4.550 0.009 0.000 0.315 358 Y C -1.018 174.814 175.900 -0.114 0.000 1.541 358 Y CA -1.110 56.815 58.100 -0.292 0.000 1.087 358 Y CB 0.728 38.630 38.460 -0.930 0.000 1.593 358 Y HN 0.131 nan 8.280 nan 0.000 0.446 359 S N -0.204 115.603 115.700 0.178 0.000 2.549 359 S HA 0.412 4.887 4.470 0.008 0.000 0.280 359 S C -1.469 173.264 174.600 0.222 0.000 1.109 359 S CA -0.948 57.354 58.200 0.170 0.000 0.905 359 S CB 1.660 64.973 63.200 0.187 0.000 1.081 359 S HN 0.699 nan 8.310 nan 0.000 0.477 360 Q N -0.433 119.444 119.800 0.128 0.000 2.464 360 Q HA -0.190 4.155 4.340 0.008 0.000 0.304 360 Q C -0.697 175.388 176.000 0.141 0.000 1.401 360 Q CA 0.357 56.225 55.803 0.108 0.000 0.806 360 Q CB -1.710 27.087 28.738 0.099 0.000 1.134 360 Q HN 0.625 nan 8.270 nan 0.000 0.411 361 C N 0.878 120.271 119.300 0.155 0.000 3.370 361 C HA 0.238 4.703 4.460 0.008 0.000 0.190 361 C C 0.410 175.465 174.990 0.109 0.000 1.647 361 C CA -0.051 59.078 59.018 0.185 0.000 1.277 361 C CB -0.296 27.678 27.740 0.390 0.000 2.037 361 C HN 0.613 nan 8.230 nan 0.000 0.537 362 D N 0.937 121.346 120.400 0.014 0.000 2.363 362 D HA 0.169 4.814 4.640 0.008 0.000 0.214 362 D C 0.745 176.930 176.300 -0.191 0.000 1.093 362 D CA -0.141 53.816 54.000 -0.072 0.000 0.837 362 D CB 0.125 40.863 40.800 -0.103 0.000 0.948 362 D HN 0.699 nan 8.370 nan 0.000 0.507 363 I N -3.320 117.177 120.570 -0.121 0.000 2.713 363 I HA 0.381 4.556 4.170 0.008 0.000 0.300 363 I C -0.185 175.919 176.117 -0.022 0.000 1.009 363 I CA -1.108 60.076 61.300 -0.193 0.000 1.305 363 I CB 0.874 38.829 38.000 -0.075 0.000 1.430 363 I HN -0.186 nan 8.210 nan 0.000 0.546 364 W N 3.684 125.056 121.300 0.119 0.000 2.251 364 W HA 0.217 4.882 4.660 0.008 0.000 0.329 364 W C -0.163 176.505 176.519 0.248 0.000 1.234 364 W CA -0.259 57.192 57.345 0.178 0.000 1.228 364 W CB -0.260 29.335 29.460 0.226 0.000 1.135 364 W HN 0.736 nan 8.180 nan 0.000 0.576 365 Y N 1.541 122.013 120.300 0.286 0.000 3.059 365 Y HA -0.215 4.340 4.550 0.008 0.000 0.171 365 Y C -0.866 175.128 175.900 0.158 0.000 1.717 365 Y CA -0.126 58.066 58.100 0.152 0.000 1.069 365 Y CB -1.170 37.335 38.460 0.074 0.000 1.470 365 Y HN 0.204 nan 8.280 nan 0.000 0.414 366 M N 3.075 122.718 119.600 0.072 0.000 2.085 366 M HA 0.477 4.962 4.480 0.008 0.000 0.309 366 M C -0.192 176.090 176.300 -0.030 0.000 0.947 366 M CA -0.326 54.997 55.300 0.037 0.000 0.918 366 M CB 1.827 34.494 32.600 0.110 0.000 1.504 366 M HN 0.342 nan 8.290 nan 0.000 0.420 367 R N 2.417 122.846 120.500 -0.119 0.000 2.445 367 R HA 0.676 5.021 4.340 0.008 0.000 0.308 367 R C -0.459 175.804 176.300 -0.061 0.000 0.961 367 R CA -0.484 55.506 56.100 -0.183 0.000 0.862 367 R CB 1.641 31.742 30.300 -0.330 0.000 1.144 367 R HN 0.522 nan 8.270 nan 0.000 0.447 368 F N 0.120 120.082 119.950 0.021 0.000 2.370 368 F HA 0.709 5.241 4.527 0.009 0.000 0.319 368 F C 0.218 176.080 175.800 0.103 0.000 1.129 368 F CA -0.844 57.198 58.000 0.070 0.000 1.109 368 F CB 0.985 40.048 39.000 0.107 0.000 1.262 368 F HN 0.457 nan 8.300 nan 0.000 0.534 369 S N 2.016 117.962 115.700 0.410 0.000 2.627 369 S HA 0.802 5.277 4.470 0.008 0.000 0.283 369 S C -1.019 173.935 174.600 0.590 0.000 1.127 369 S CA -1.090 57.333 58.200 0.371 0.000 0.863 369 S CB 1.745 65.093 63.200 0.247 0.000 1.121 369 S HN 0.789 nan 8.310 nan 0.000 0.479 370 M N 1.861 121.798 119.600 0.562 0.000 2.777 370 M HA 0.453 4.938 4.480 0.008 0.000 0.307 370 M C -0.485 176.179 176.300 0.607 0.000 1.228 370 M CA -0.927 54.696 55.300 0.539 0.000 0.871 370 M CB 1.252 34.075 32.600 0.371 0.000 1.721 370 M HN 0.890 nan 8.290 nan 0.000 0.487 371 D N 0.312 120.829 120.400 0.194 0.000 2.398 371 D HA 0.021 4.666 4.640 0.008 0.000 0.247 371 D C 0.608 176.954 176.300 0.076 0.000 1.227 371 D CA -0.335 53.712 54.000 0.077 0.000 0.980 371 D CB 0.716 41.280 40.800 -0.392 0.000 1.106 371 D HN 0.640 nan 8.370 nan 0.000 0.493 372 F N -0.338 119.240 119.950 -0.619 0.000 2.126 372 F HA -0.089 4.442 4.527 0.007 0.000 0.299 372 F C 1.578 177.026 175.800 -0.587 0.000 1.096 372 F CA 1.059 58.480 58.000 -0.964 0.000 1.255 372 F CB -0.158 37.924 39.000 -1.530 0.000 0.997 372 F HN 0.334 nan 8.300 nan 0.000 0.479 373 W N 0.778 121.974 121.300 -0.173 0.000 3.047 373 W HA 0.163 4.830 4.660 0.010 0.000 0.250 373 W C 0.504 176.935 176.519 -0.146 0.000 1.314 373 W CA 0.572 57.803 57.345 -0.190 0.000 1.540 373 W CB -0.404 29.026 29.460 -0.051 0.000 1.127 373 W HN 0.041 nan 8.180 nan 0.000 0.679 374 Q N -0.293 119.543 119.800 0.060 0.000 2.478 374 Q HA -0.269 4.076 4.340 0.008 0.000 0.286 374 Q C 0.787 176.840 176.000 0.088 0.000 1.299 374 Q CA 0.799 56.652 55.803 0.083 0.000 0.826 374 Q CB -1.782 27.003 28.738 0.078 0.000 1.199 374 Q HN 0.460 nan 8.270 nan 0.000 0.451 375 K N -0.108 120.334 120.400 0.071 0.000 2.323 375 K HA 0.161 4.486 4.320 0.008 0.000 0.197 375 K C 1.048 177.660 176.600 0.021 0.000 1.043 375 K CA 1.108 57.419 56.287 0.040 0.000 0.997 375 K CB 0.375 32.887 32.500 0.020 0.000 0.807 375 K HN 0.438 nan 8.250 nan 0.000 0.497 376 M N -0.796 118.801 119.600 -0.004 0.000 2.622 376 M HA 0.493 4.978 4.480 0.008 0.000 0.276 376 M C -1.696 174.683 176.300 0.131 0.000 1.265 376 M CA -1.062 54.257 55.300 0.032 0.000 0.850 376 M CB 2.171 34.753 32.600 -0.029 0.000 1.720 376 M HN -0.162 nan 8.290 nan 0.000 0.465 377 L N 1.623 123.017 121.223 0.285 0.000 2.410 377 L HA 0.985 5.330 4.340 0.008 0.000 0.270 377 L C -1.548 175.640 176.870 0.530 0.000 0.983 377 L CA -0.317 54.764 54.840 0.402 0.000 0.822 377 L CB 2.014 44.204 42.059 0.218 0.000 1.285 377 L HN 1.043 nan 8.230 nan 0.000 0.409 378 A N 4.661 127.798 122.820 0.528 0.000 2.371 378 A HA 0.829 5.154 4.320 0.008 0.000 0.311 378 A C -1.867 175.885 177.584 0.278 0.000 1.068 378 A CA -0.468 51.751 52.037 0.302 0.000 0.744 378 A CB 1.776 20.800 19.000 0.040 0.000 1.239 378 A HN 0.581 nan 8.150 nan 0.000 0.435 379 L N 1.772 123.115 121.223 0.201 0.000 2.464 379 L HA 0.807 5.152 4.340 0.008 0.000 0.266 379 L C 0.163 177.054 176.870 0.034 0.000 0.965 379 L CA 0.106 55.029 54.840 0.139 0.000 0.833 379 L CB 1.991 44.115 42.059 0.108 0.000 1.296 379 L HN 0.917 nan 8.230 nan 0.000 0.405 380 G N 2.346 111.147 108.800 0.001 0.000 2.461 380 G HA2 0.513 4.478 3.960 0.008 0.000 0.329 380 G HA3 0.513 4.478 3.960 0.008 0.000 0.329 380 G C -0.710 174.213 174.900 0.038 0.000 1.170 380 G CA -0.526 44.568 45.100 -0.010 0.000 0.935 380 G HN 0.867 nan 8.290 nan 0.000 0.492 381 N N -1.683 117.064 118.700 0.078 0.000 2.725 381 N HA 0.121 4.866 4.740 0.008 0.000 0.312 381 N C 1.134 176.686 175.510 0.071 0.000 1.295 381 N CA -0.636 52.482 53.050 0.112 0.000 0.914 381 N CB 0.540 39.161 38.487 0.224 0.000 1.177 381 N HN 0.532 nan 8.380 nan 0.000 0.601 382 Q N -0.917 118.930 119.800 0.078 0.000 2.482 382 Q HA 0.023 4.368 4.340 0.008 0.000 0.209 382 Q C 0.256 176.274 176.000 0.030 0.000 0.961 382 Q CA 0.917 56.750 55.803 0.050 0.000 0.945 382 Q CB -0.277 28.487 28.738 0.043 0.000 1.012 382 Q HN 0.491 nan 8.270 nan 0.000 0.515 383 V N -4.371 115.558 119.914 0.024 0.000 3.078 383 V HA 0.587 4.712 4.120 0.008 0.000 0.344 383 V C 0.788 176.857 176.094 -0.042 0.000 1.409 383 V CA 0.096 62.396 62.300 -0.000 0.000 1.146 383 V CB 0.109 31.939 31.823 0.011 0.000 1.126 383 V HN 0.272 nan 8.190 nan 0.000 0.513 384 G N 0.977 109.738 108.800 -0.064 0.000 2.148 384 G HA2 -0.321 3.644 3.960 0.008 0.000 0.254 384 G HA3 -0.321 3.644 3.960 0.008 0.000 0.254 384 G C 0.166 174.956 174.900 -0.184 0.000 0.981 384 G CA 0.586 45.596 45.100 -0.151 0.000 0.670 384 G HN 0.890 nan 8.290 nan 0.000 0.528 385 K N 0.104 120.419 120.400 -0.142 0.000 2.205 385 K HA 0.680 5.005 4.320 0.008 0.000 0.279 385 K C 0.350 176.773 176.600 -0.294 0.000 1.027 385 K CA -0.703 55.440 56.287 -0.240 0.000 0.932 385 K CB 0.394 32.755 32.500 -0.231 0.000 1.032 385 K HN 0.169 nan 8.250 nan 0.000 0.466 386 L N 4.772 125.717 121.223 -0.463 0.000 2.309 386 L HA 0.362 4.707 4.340 0.008 0.000 0.282 386 L C -1.081 175.419 176.870 -0.617 0.000 1.036 386 L CA -0.823 53.728 54.840 -0.481 0.000 0.806 386 L CB 0.854 42.516 42.059 -0.662 0.000 1.220 386 L HN 0.653 nan 8.230 nan 0.000 0.429 387 Y N 2.340 122.390 120.300 -0.416 0.000 2.341 387 Y HA 0.518 5.073 4.550 0.008 0.000 0.338 387 Y C -0.269 175.234 175.900 -0.661 0.000 0.965 387 Y CA -0.760 56.965 58.100 -0.626 0.000 1.108 387 Y CB 2.030 40.026 38.460 -0.773 0.000 1.180 387 Y HN 0.114 nan 8.280 nan 0.000 0.458 388 V N 3.665 123.260 119.914 -0.532 0.000 2.487 388 V HA 0.341 4.466 4.120 0.008 0.000 0.298 388 V C -0.962 174.920 176.094 -0.352 0.000 1.028 388 V CA -1.056 61.092 62.300 -0.253 0.000 0.860 388 V CB 1.380 33.172 31.823 -0.052 0.000 0.991 388 V HN 0.715 nan 8.190 nan 0.000 0.427 389 W N 2.426 123.711 121.300 -0.026 0.000 2.529 389 W HA 0.373 5.037 4.660 0.008 0.000 0.321 389 W C -0.443 176.016 176.519 -0.100 0.000 1.047 389 W CA -0.702 56.555 57.345 -0.146 0.000 1.216 389 W CB 1.961 31.178 29.460 -0.406 0.000 1.357 389 W HN 0.545 nan 8.180 nan 0.000 0.489 390 D N 3.445 123.906 120.400 0.102 0.000 2.380 390 D HA 0.197 4.842 4.640 0.008 0.000 0.230 390 D C 0.349 176.671 176.300 0.036 0.000 1.154 390 D CA 0.032 54.065 54.000 0.054 0.000 0.859 390 D CB 0.811 41.627 40.800 0.026 0.000 1.045 390 D HN 0.298 nan 8.370 nan 0.000 0.495 391 L N 2.648 123.889 121.223 0.031 0.000 2.628 391 L HA 0.177 4.522 4.340 0.008 0.000 0.229 391 L C 0.859 177.745 176.870 0.026 0.000 1.137 391 L CA 0.008 54.862 54.840 0.024 0.000 0.909 391 L CB 0.064 42.146 42.059 0.038 0.000 1.137 391 L HN 0.317 nan 8.230 nan 0.000 0.470 392 E N 1.837 122.045 120.200 0.014 0.000 2.346 392 E HA 0.155 4.510 4.350 0.008 0.000 0.317 392 E C -0.667 175.932 176.600 -0.002 0.000 1.404 392 E CA -0.077 56.325 56.400 0.002 0.000 1.534 392 E CB -0.238 29.455 29.700 -0.012 0.000 1.309 392 E HN 0.168 nan 8.360 nan 0.000 0.499 393 V N -1.383 118.533 119.914 0.003 0.000 3.159 393 V HA 0.384 4.509 4.120 0.008 0.000 0.308 393 V C 0.915 177.006 176.094 -0.005 0.000 1.190 393 V CA -0.957 61.339 62.300 -0.007 0.000 1.037 393 V CB 1.994 33.808 31.823 -0.014 0.000 1.060 393 V HN 0.251 nan 8.190 nan 0.000 0.437 394 E N 0.680 120.872 120.200 -0.013 0.000 2.085 394 E HA -0.044 4.311 4.350 0.008 0.000 0.194 394 E C -0.037 176.569 176.600 0.010 0.000 0.994 394 E CA 1.608 58.007 56.400 -0.002 0.000 0.801 394 E CB 0.017 29.717 29.700 -0.001 0.000 0.743 394 E HN 0.823 nan 8.360 nan 0.000 0.453 395 D N -0.953 119.440 120.400 -0.011 0.000 2.433 395 D HA 0.131 4.776 4.640 0.008 0.000 0.236 395 D C -1.974 174.351 176.300 0.041 0.000 1.026 395 D CA -1.822 52.196 54.000 0.031 0.000 0.884 395 D CB 1.828 42.670 40.800 0.070 0.000 1.384 395 D HN -0.259 nan 8.370 nan 0.000 0.477 396 P HA -0.154 nan 4.420 nan 0.000 0.216 396 P C 1.261 178.717 177.300 0.260 0.000 1.150 396 P CA 1.266 64.471 63.100 0.175 0.000 0.837 396 P CB -0.059 31.718 31.700 0.128 0.000 0.786 397 H N -0.123 119.022 119.070 0.124 0.000 2.546 397 H HA 0.096 4.657 4.556 0.008 0.000 0.277 397 H C 0.634 176.081 175.328 0.198 0.000 1.004 397 H CA 0.811 56.949 56.048 0.150 0.000 1.231 397 H CB -0.521 29.270 29.762 0.050 0.000 1.382 397 H HN 0.134 nan 8.280 nan 0.000 0.580 398 K N 1.204 121.436 120.400 -0.280 0.000 2.551 398 K HA 0.343 4.668 4.320 0.008 0.000 0.204 398 K C 0.483 177.085 176.600 0.003 0.000 1.033 398 K CA 0.093 56.271 56.287 -0.181 0.000 1.187 398 K CB 0.565 32.912 32.500 -0.256 0.000 0.900 398 K HN 0.265 nan 8.250 nan 0.000 0.499 399 A N 1.823 124.704 122.820 0.101 0.000 2.445 399 A HA 0.094 4.419 4.320 0.008 0.000 0.242 399 A C -0.331 177.315 177.584 0.103 0.000 1.075 399 A CA 0.047 52.111 52.037 0.046 0.000 0.777 399 A CB 0.217 19.094 19.000 -0.204 0.000 1.013 399 A HN 0.230 nan 8.150 nan 0.000 0.493 400 K N 1.294 121.743 120.400 0.081 0.000 2.265 400 K HA 0.407 4.732 4.320 0.008 0.000 0.267 400 K C -0.945 175.663 176.600 0.013 0.000 0.994 400 K CA -0.327 55.997 56.287 0.062 0.000 0.860 400 K CB 1.582 34.097 32.500 0.024 0.000 1.099 400 K HN 0.611 nan 8.250 nan 0.000 0.448 401 C N 3.305 122.583 119.300 -0.037 0.000 2.350 401 C HA 0.573 5.038 4.460 0.008 0.000 0.348 401 C C 0.355 175.221 174.990 -0.206 0.000 1.260 401 C CA -0.022 58.818 59.018 -0.296 0.000 1.966 401 C CB -0.168 27.390 27.740 -0.303 0.000 2.380 401 C HN 0.941 nan 8.230 nan 0.000 0.535 402 T N 2.213 116.605 114.554 -0.269 0.000 2.916 402 T HA 0.806 5.161 4.350 0.008 0.000 0.292 402 T C -0.434 174.083 174.700 -0.304 0.000 1.055 402 T CA -0.362 61.619 62.100 -0.197 0.000 1.009 402 T CB 1.671 70.480 68.868 -0.099 0.000 1.118 402 T HN 0.855 nan 8.240 nan 0.000 0.497 403 T N 0.589 114.966 114.554 -0.294 0.000 2.863 403 T HA 0.679 5.034 4.350 0.008 0.000 0.285 403 T C -0.538 173.932 174.700 -0.383 0.000 1.009 403 T CA -0.993 60.837 62.100 -0.450 0.000 0.989 403 T CB 0.915 69.466 68.868 -0.528 0.000 1.004 403 T HN 0.658 nan 8.240 nan 0.000 0.455 404 L N 3.634 124.537 121.223 -0.534 0.000 2.318 404 L HA 0.563 4.908 4.340 0.008 0.000 0.277 404 L C 0.477 177.068 176.870 -0.465 0.000 1.008 404 L CA -0.765 53.696 54.840 -0.631 0.000 0.846 404 L CB 1.397 42.655 42.059 -1.333 0.000 1.220 404 L HN 1.009 nan 8.230 nan 0.000 0.423 405 T N -1.665 112.818 114.554 -0.120 0.000 2.912 405 T HA 0.617 4.972 4.350 0.008 0.000 0.288 405 T C -0.909 173.960 174.700 0.281 0.000 1.030 405 T CA -0.804 61.306 62.100 0.017 0.000 1.020 405 T CB 2.292 71.129 68.868 -0.051 0.000 1.056 405 T HN 0.559 nan 8.240 nan 0.000 0.480 406 H N 0.041 119.159 119.070 0.081 0.000 2.806 406 H HA 0.397 4.958 4.556 0.009 0.000 0.367 406 H C 1.319 176.637 175.328 -0.016 0.000 1.136 406 H CA -0.732 55.349 56.048 0.053 0.000 1.178 406 H CB 1.420 31.137 29.762 -0.076 0.000 1.718 406 H HN 0.884 nan 8.280 nan 0.000 0.540 407 H N 3.688 122.537 119.070 -0.368 0.000 2.491 407 H HA -0.014 4.547 4.556 0.009 0.000 0.290 407 H C 0.164 175.507 175.328 0.026 0.000 1.050 407 H CA 1.042 56.998 56.048 -0.154 0.000 1.309 407 H CB 0.298 29.955 29.762 -0.174 0.000 1.392 407 H HN 0.479 nan 8.280 nan 0.000 0.554 408 K N 0.283 120.623 120.400 -0.100 0.000 2.361 408 K HA 0.081 4.406 4.320 0.008 0.000 0.194 408 K C 0.476 177.110 176.600 0.056 0.000 1.032 408 K CA 0.187 56.510 56.287 0.060 0.000 1.048 408 K CB 0.255 32.869 32.500 0.190 0.000 0.842 408 K HN 0.142 nan 8.250 nan 0.000 0.526 409 C N 2.153 121.268 119.300 -0.308 0.000 2.252 409 C HA 0.441 4.906 4.460 0.008 0.000 0.342 409 C C 1.337 176.154 174.990 -0.289 0.000 1.110 409 C CA -0.480 58.105 59.018 -0.722 0.000 1.581 409 C CB -1.297 25.517 27.740 -1.545 0.000 2.087 409 C HN 0.579 nan 8.230 nan 0.000 0.500 410 G N 3.613 112.344 108.800 -0.115 0.000 3.274 410 G HA2 0.495 4.460 3.960 0.008 0.000 0.250 410 G HA3 0.495 4.460 3.960 0.008 0.000 0.250 410 G C 0.506 175.392 174.900 -0.022 0.000 1.024 410 G CA 0.713 45.782 45.100 -0.052 0.000 0.840 410 G HN 0.954 nan 8.290 nan 0.000 0.522 411 A N 0.470 123.286 122.820 -0.006 0.000 2.279 411 A HA 0.802 5.127 4.320 0.008 0.000 0.303 411 A C 0.752 178.343 177.584 0.012 0.000 1.108 411 A CA 0.149 52.203 52.037 0.027 0.000 0.830 411 A CB 0.595 19.640 19.000 0.075 0.000 1.106 411 A HN 1.028 nan 8.150 nan 0.000 0.493 412 A N 0.856 123.693 122.820 0.028 0.000 2.546 412 A HA 0.424 4.749 4.320 0.008 0.000 0.243 412 A C -0.050 177.557 177.584 0.038 0.000 1.063 412 A CA 0.290 52.347 52.037 0.035 0.000 0.757 412 A CB -0.503 18.528 19.000 0.051 0.000 0.991 412 A HN 0.658 nan 8.150 nan 0.000 0.503 413 I N 3.468 124.056 120.570 0.029 0.000 2.315 413 I HA 0.258 4.433 4.170 0.008 0.000 0.291 413 I C 1.227 177.374 176.117 0.050 0.000 1.006 413 I CA -0.473 60.847 61.300 0.034 0.000 1.265 413 I CB 1.401 39.398 38.000 -0.004 0.000 1.387 413 I HN 0.734 nan 8.210 nan 0.000 0.475 414 R N 3.691 124.231 120.500 0.067 0.000 2.173 414 R HA 0.207 4.552 4.340 0.008 0.000 0.208 414 R C 0.271 176.591 176.300 0.033 0.000 1.035 414 R CA 0.488 56.641 56.100 0.088 0.000 1.004 414 R CB 0.235 30.635 30.300 0.165 0.000 0.917 414 R HN 0.647 nan 8.270 nan 0.000 0.462 415 Q N -0.335 119.485 119.800 0.033 0.000 2.578 415 Q HA 0.195 4.540 4.340 0.008 0.000 0.284 415 Q C -1.526 174.473 176.000 -0.001 0.000 0.960 415 Q CA -0.405 55.403 55.803 0.007 0.000 0.809 415 Q CB 2.317 31.064 28.738 0.015 0.000 1.462 415 Q HN 0.114 nan 8.270 nan 0.000 0.392 416 T N -1.316 113.226 114.554 -0.020 0.000 2.924 416 T HA 0.824 5.179 4.350 0.008 0.000 0.291 416 T C -0.754 173.915 174.700 -0.051 0.000 1.045 416 T CA -0.715 61.335 62.100 -0.084 0.000 1.015 416 T CB 1.804 70.571 68.868 -0.169 0.000 1.103 416 T HN 0.363 nan 8.240 nan 0.000 0.496 417 S N 0.445 116.100 115.700 -0.075 0.000 2.572 417 S HA 0.650 5.125 4.470 0.008 0.000 0.274 417 S C -1.719 173.006 174.600 0.209 0.000 1.150 417 S CA -0.810 57.464 58.200 0.123 0.000 0.944 417 S CB 0.456 63.766 63.200 0.184 0.000 1.071 417 S HN 0.548 nan 8.310 nan 0.000 0.479 418 F N 3.159 123.367 119.950 0.429 0.000 2.385 418 F HA 0.457 4.988 4.527 0.007 0.000 0.336 418 F C 1.354 177.278 175.800 0.206 0.000 1.100 418 F CA -0.291 57.901 58.000 0.320 0.000 1.116 418 F CB 1.566 40.770 39.000 0.339 0.000 1.166 418 F HN 0.651 nan 8.300 nan 0.000 0.511 419 S N 2.597 118.115 115.700 -0.304 0.000 2.589 419 S HA 0.164 4.639 4.470 0.008 0.000 0.265 419 S C 1.430 175.958 174.600 -0.119 0.000 1.342 419 S CA -0.645 57.167 58.200 -0.646 0.000 1.005 419 S CB 0.749 63.394 63.200 -0.926 0.000 0.909 419 S HN 0.786 nan 8.310 nan 0.000 0.555 420 R N 0.858 121.167 120.500 -0.319 0.000 2.105 420 R HA -0.147 4.198 4.340 0.008 0.000 0.239 420 R C 1.231 177.231 176.300 -0.500 0.000 1.135 420 R CA 1.985 57.571 56.100 -0.858 0.000 0.967 420 R CB -0.601 29.242 30.300 -0.763 0.000 0.861 420 R HN 0.939 nan 8.270 nan 0.000 0.442 421 D N -1.340 118.902 120.400 -0.264 0.000 2.349 421 D HA -0.006 4.640 4.640 0.008 0.000 0.224 421 D C 0.246 176.525 176.300 -0.035 0.000 1.029 421 D CA 0.590 54.518 54.000 -0.121 0.000 0.879 421 D CB 0.255 40.999 40.800 -0.094 0.000 0.906 421 D HN 0.038 nan 8.370 nan 0.000 0.528 422 S N -1.689 114.002 115.700 -0.015 0.000 3.084 422 S HA -0.278 4.197 4.470 0.008 0.000 0.277 422 S C 1.404 176.127 174.600 0.204 0.000 1.295 422 S CA 1.001 59.270 58.200 0.115 0.000 1.170 422 S CB -2.430 60.795 63.200 0.041 0.000 1.412 422 S HN 0.630 nan 8.310 nan 0.000 0.669 423 S N 0.392 116.156 115.700 0.107 0.000 2.428 423 S HA 0.248 4.724 4.470 0.008 0.000 0.230 423 S C 0.534 175.290 174.600 0.260 0.000 1.014 423 S CA 0.415 58.687 58.200 0.121 0.000 0.957 423 S CB -0.234 62.995 63.200 0.048 0.000 0.784 423 S HN 0.666 nan 8.310 nan 0.000 0.499 424 I N 1.474 122.189 120.570 0.240 0.000 2.509 424 I HA 0.549 4.724 4.170 0.008 0.000 0.293 424 I C -1.161 175.133 176.117 0.295 0.000 1.020 424 I CA -1.120 60.357 61.300 0.296 0.000 1.088 424 I CB 2.088 40.222 38.000 0.224 0.000 1.267 424 I HN 0.115 nan 8.210 nan 0.000 0.430 425 L N 7.305 128.655 121.223 0.211 0.000 2.356 425 L HA 0.611 4.956 4.340 0.008 0.000 0.277 425 L C -1.136 175.740 176.870 0.010 0.000 0.996 425 L CA -0.269 54.501 54.840 -0.117 0.000 0.822 425 L CB 1.284 42.934 42.059 -0.682 0.000 1.256 425 L HN 0.334 nan 8.230 nan 0.000 0.413 426 I N 4.606 125.161 120.570 -0.026 0.000 2.377 426 I HA 0.640 4.815 4.170 0.008 0.000 0.293 426 I C 0.245 176.303 176.117 -0.100 0.000 0.987 426 I CA -0.504 60.718 61.300 -0.130 0.000 1.185 426 I CB 1.372 39.026 38.000 -0.577 0.000 1.341 426 I HN 0.813 nan 8.210 nan 0.000 0.455 427 A N 6.635 129.479 122.820 0.039 0.000 2.337 427 A HA 0.814 5.139 4.320 0.008 0.000 0.329 427 A C -0.451 177.211 177.584 0.130 0.000 1.146 427 A CA -0.497 51.577 52.037 0.061 0.000 0.800 427 A CB 1.620 20.669 19.000 0.081 0.000 1.220 427 A HN 0.591 nan 8.150 nan 0.000 0.472 428 V N -1.277 118.697 119.914 0.100 0.000 2.914 428 V HA 0.833 4.958 4.120 0.008 0.000 0.314 428 V C -0.306 175.864 176.094 0.127 0.000 1.084 428 V CA -0.881 61.497 62.300 0.129 0.000 0.963 428 V CB 0.805 32.690 31.823 0.102 0.000 1.025 428 V HN 1.028 nan 8.190 nan 0.000 0.432 429 C N 2.096 121.477 119.300 0.136 0.000 2.913 429 C HA 0.539 5.004 4.460 0.008 0.000 0.322 429 C C 1.287 176.302 174.990 0.042 0.000 1.292 429 C CA -0.259 58.822 59.018 0.106 0.000 1.649 429 C CB 1.695 29.540 27.740 0.175 0.000 2.139 429 C HN 1.009 nan 8.230 nan 0.000 0.475 430 D N 1.062 121.474 120.400 0.019 0.000 2.311 430 D HA -0.103 4.542 4.640 0.008 0.000 0.212 430 D C 1.287 177.590 176.300 0.005 0.000 0.972 430 D CA 1.373 55.359 54.000 -0.023 0.000 0.887 430 D CB -0.131 40.672 40.800 0.006 0.000 0.915 430 D HN 0.759 nan 8.370 nan 0.000 0.497 431 D N -1.100 119.325 120.400 0.042 0.000 2.342 431 D HA 0.232 4.877 4.640 0.008 0.000 0.221 431 D C 0.885 177.197 176.300 0.020 0.000 1.101 431 D CA 0.514 54.538 54.000 0.042 0.000 0.837 431 D CB -0.085 40.752 40.800 0.062 0.000 0.938 431 D HN 0.009 nan 8.370 nan 0.000 0.508 432 A N -0.223 122.612 122.820 0.024 0.000 3.021 432 A HA -0.181 4.144 4.320 0.008 0.000 0.257 432 A C 0.835 178.391 177.584 -0.048 0.000 1.277 432 A CA 0.894 52.922 52.037 -0.016 0.000 1.012 432 A CB -2.584 16.302 19.000 -0.190 0.000 1.147 432 A HN 0.797 nan 8.150 nan 0.000 0.861 433 S N -0.856 114.846 115.700 0.005 0.000 2.652 433 S HA 0.838 5.313 4.470 0.008 0.000 0.270 433 S C -0.107 174.452 174.600 -0.068 0.000 1.243 433 S CA -0.169 57.987 58.200 -0.073 0.000 0.999 433 S CB 1.716 64.934 63.200 0.031 0.000 0.973 433 S HN 0.889 nan 8.310 nan 0.000 0.544 434 I N 0.823 121.195 120.570 -0.330 0.000 2.569 434 I HA 0.414 4.590 4.170 0.008 0.000 0.290 434 I C -1.614 174.186 176.117 -0.528 0.000 1.088 434 I CA -0.462 60.693 61.300 -0.241 0.000 1.047 434 I CB 1.873 39.729 38.000 -0.240 0.000 1.237 434 I HN 0.709 nan 8.210 nan 0.000 0.421 435 W N 5.173 126.417 121.300 -0.093 0.000 2.656 435 W HA 0.605 5.270 4.660 0.008 0.000 0.327 435 W C -0.131 176.326 176.519 -0.104 0.000 1.041 435 W CA -0.589 56.693 57.345 -0.106 0.000 1.229 435 W CB 1.524 31.006 29.460 0.037 0.000 1.397 435 W HN 0.246 nan 8.180 nan 0.000 0.479 436 R N 2.636 123.094 120.500 -0.070 0.000 2.343 436 R HA 0.448 4.793 4.340 0.008 0.000 0.320 436 R C -1.594 174.623 176.300 -0.138 0.000 0.956 436 R CA -0.577 55.497 56.100 -0.043 0.000 0.836 436 R CB 0.770 31.046 30.300 -0.041 0.000 1.151 436 R HN 0.606 nan 8.270 nan 0.000 0.450 437 W N 3.642 124.969 121.300 0.045 0.000 2.471 437 W HA 0.320 4.984 4.660 0.008 0.000 0.318 437 W C -0.722 175.946 176.519 0.247 0.000 1.034 437 W CA -0.476 56.923 57.345 0.091 0.000 1.224 437 W CB 1.752 31.149 29.460 -0.105 0.000 1.335 437 W HN 0.442 nan 8.180 nan 0.000 0.452 438 D N 2.389 123.062 120.400 0.455 0.000 2.185 438 D HA 0.339 4.984 4.640 0.008 0.000 0.247 438 D C 0.704 177.253 176.300 0.413 0.000 1.027 438 D CA -0.646 53.596 54.000 0.402 0.000 0.861 438 D CB 1.198 42.121 40.800 0.206 0.000 1.202 438 D HN 0.018 nan 8.370 nan 0.000 0.453 439 R N 0.000 120.619 120.500 0.198 0.000 2.786 439 R HA 0.000 4.345 4.340 0.008 0.000 0.208 439 R CA 0.000 55.951 56.100 -0.249 0.000 0.921 439 R CB 0.000 30.130 30.300 -0.283 0.000 0.687 439 R HN 0.000 nan 8.270 nan 0.000 0.535