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 1kf6_1_B DATA FIRST_RESID 1 DATA SEQUENCE AEMKNLKIEV VRYNPEVDTA PHSAFYEVPY DATTSLLDAL GYIKDNLAPD DATA SEQUENCE LSYRWSCRMA ICGSCGMMVN NVPKLACKTF LRDYTDGMKV EALANFPIER DATA SEQUENCE DLVVDMTHFI ESLEAIKPYI IGNSRTADQG TNIQTPAQMA KYHQFSGCIN DATA SEQUENCE CGLCYAACPQ FGLNPEFIGP AAITLAHRYN EDSRDHGKKE RMAQLNSQNG DATA SEQUENCE VWSCTFVGYC SEVCPKHVDP AAAIQQGKVE SSKDFLIATL KPR 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.568 177.584 -0.027 0.000 1.274 1 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 1 A CB 0.000 18.982 19.000 -0.031 0.000 0.831 2 E N 0.796 120.973 120.200 -0.039 0.000 2.279 2 E HA 0.614 4.961 4.350 -0.005 0.000 0.252 2 E C -0.924 175.632 176.600 -0.074 0.000 0.894 2 E CA -0.131 56.243 56.400 -0.043 0.000 0.785 2 E CB 0.715 30.396 29.700 -0.032 0.000 1.237 2 E HN 0.524 nan 8.360 nan 0.000 0.418 3 M N 3.115 122.663 119.600 -0.087 0.000 2.239 3 M HA 0.156 4.633 4.480 -0.005 0.000 0.348 3 M C 0.445 176.644 176.300 -0.168 0.000 1.239 3 M CA 0.249 55.459 55.300 -0.150 0.000 1.114 3 M CB 0.557 33.076 32.600 -0.136 0.000 1.641 3 M HN 0.248 nan 8.290 nan 0.000 0.453 4 K N 1.839 122.062 120.400 -0.296 0.000 2.132 4 K HA 0.217 4.534 4.320 -0.005 0.000 0.240 4 K C -0.638 175.889 176.600 -0.122 0.000 1.036 4 K CA -0.206 55.941 56.287 -0.234 0.000 0.888 4 K CB 0.427 32.714 32.500 -0.356 0.000 1.071 4 K HN 0.498 nan 8.250 nan 0.000 0.502 5 N N -0.429 118.333 118.700 0.103 0.000 2.312 5 N HA 0.574 5.311 4.740 -0.005 0.000 0.296 5 N C -1.901 173.795 175.510 0.309 0.000 1.193 5 N CA -0.706 52.464 53.050 0.199 0.000 0.773 5 N CB 1.383 39.923 38.487 0.089 0.000 1.435 5 N HN 0.212 nan 8.380 nan 0.000 0.484 6 L N 0.466 121.806 121.223 0.195 0.000 2.470 6 L HA 0.439 4.776 4.340 -0.005 0.000 0.268 6 L C -0.926 175.980 176.870 0.059 0.000 0.964 6 L CA -0.571 54.308 54.840 0.065 0.000 0.839 6 L CB 1.642 43.600 42.059 -0.168 0.000 1.276 6 L HN 0.426 nan 8.230 nan 0.000 0.403 7 K N 5.777 126.226 120.400 0.081 0.000 2.273 7 K HA 0.497 4.814 4.320 -0.005 0.000 0.287 7 K C -1.041 175.636 176.600 0.128 0.000 1.089 7 K CA -0.252 56.112 56.287 0.129 0.000 0.909 7 K CB 0.249 32.834 32.500 0.142 0.000 1.123 7 K HN 0.613 nan 8.250 nan 0.000 0.473 8 I N 3.042 123.683 120.570 0.119 0.000 2.437 8 I HA 0.205 4.373 4.170 -0.005 0.000 0.298 8 I C 0.115 176.236 176.117 0.007 0.000 0.984 8 I CA -0.720 60.606 61.300 0.044 0.000 1.214 8 I CB 1.693 39.686 38.000 -0.013 0.000 1.365 8 I HN 0.595 nan 8.210 nan 0.000 0.469 9 E N 5.504 125.618 120.200 -0.144 0.000 2.134 9 E HA 0.486 4.833 4.350 -0.005 0.000 0.278 9 E C -1.623 174.804 176.600 -0.290 0.000 0.959 9 E CA -0.536 55.569 56.400 -0.491 0.000 0.783 9 E CB 1.609 30.971 29.700 -0.564 0.000 1.095 9 E HN 0.361 nan 8.360 nan 0.000 0.399 10 V N 4.935 124.711 119.914 -0.229 0.000 2.487 10 V HA 0.189 4.306 4.120 -0.005 0.000 0.298 10 V C -0.113 175.906 176.094 -0.126 0.000 1.028 10 V CA -0.912 61.324 62.300 -0.107 0.000 0.860 10 V CB 1.846 33.672 31.823 0.004 0.000 0.991 10 V HN 0.516 nan 8.190 nan 0.000 0.427 11 V N 6.747 126.592 119.914 -0.115 0.000 2.352 11 V HA 0.270 4.387 4.120 -0.005 0.000 0.253 11 V C 0.665 176.698 176.094 -0.102 0.000 1.083 11 V CA -0.438 61.794 62.300 -0.113 0.000 0.993 11 V CB -0.091 31.686 31.823 -0.076 0.000 1.111 11 V HN 0.710 nan 8.190 nan 0.000 0.490 12 R N 3.409 123.793 120.500 -0.195 0.000 2.560 12 R HA 0.463 4.800 4.340 -0.005 0.000 0.270 12 R C -0.785 175.408 176.300 -0.178 0.000 1.074 12 R CA -0.541 55.448 56.100 -0.186 0.000 1.140 12 R CB 1.005 31.174 30.300 -0.219 0.000 1.073 12 R HN 0.631 nan 8.270 nan 0.000 0.527 13 Y N 0.850 121.061 120.300 -0.147 0.000 2.299 13 Y HA 0.172 4.719 4.550 -0.005 0.000 0.318 13 Y C -1.610 174.301 175.900 0.019 0.000 1.205 13 Y CA -0.936 57.137 58.100 -0.046 0.000 1.106 13 Y CB 1.216 39.664 38.460 -0.021 0.000 1.246 13 Y HN 0.572 nan 8.280 nan 0.000 0.415 14 N N 8.604 126.970 118.700 -0.557 0.000 2.511 14 N HA 0.400 5.137 4.740 -0.005 0.000 0.249 14 N C -2.224 172.867 175.510 -0.699 0.000 0.971 14 N CA -2.582 50.187 53.050 -0.468 0.000 0.938 14 N CB 2.226 40.609 38.487 -0.174 0.000 1.131 14 N HN 0.433 nan 8.380 nan 0.000 0.505 15 P HA -0.093 nan 4.420 nan 0.000 0.226 15 P C 0.132 177.330 177.300 -0.170 0.000 1.146 15 P CA 1.143 64.007 63.100 -0.393 0.000 0.773 15 P CB 0.537 32.176 31.700 -0.101 0.000 0.772 16 E N -1.076 119.034 120.200 -0.149 0.000 2.474 16 E HA 0.070 4.418 4.350 -0.005 0.000 0.194 16 E C 1.320 177.884 176.600 -0.060 0.000 1.041 16 E CA 0.043 56.398 56.400 -0.073 0.000 0.874 16 E CB 0.438 30.106 29.700 -0.054 0.000 0.914 16 E HN 0.152 nan 8.360 nan 0.000 0.498 17 V N 0.094 119.957 119.914 -0.085 0.000 3.177 17 V HA 0.007 4.124 4.120 -0.005 0.000 0.219 17 V C -0.090 175.987 176.094 -0.028 0.000 1.344 17 V CA 0.065 62.338 62.300 -0.044 0.000 1.324 17 V CB 0.487 32.290 31.823 -0.032 0.000 1.165 17 V HN 0.040 nan 8.190 nan 0.000 0.510 18 D N 0.744 121.114 120.400 -0.051 0.000 2.372 18 D HA 0.223 4.860 4.640 -0.005 0.000 0.243 18 D C 0.939 177.313 176.300 0.124 0.000 1.121 18 D CA 0.642 54.673 54.000 0.052 0.000 0.898 18 D CB 1.799 42.686 40.800 0.146 0.000 1.202 18 D HN 0.149 nan 8.370 nan 0.000 0.428 19 T N -0.864 113.794 114.554 0.174 0.000 3.044 19 T HA 0.391 4.738 4.350 -0.005 0.000 0.255 19 T C 0.126 174.981 174.700 0.258 0.000 1.073 19 T CA 0.611 62.817 62.100 0.178 0.000 1.125 19 T CB 0.183 69.111 68.868 0.100 0.000 0.908 19 T HN 0.516 nan 8.240 nan 0.000 0.480 20 A N 0.987 123.993 122.820 0.310 0.000 2.612 20 A HA 0.735 5.052 4.320 -0.005 0.000 0.293 20 A C -3.039 174.758 177.584 0.355 0.000 1.075 20 A CA -1.495 50.687 52.037 0.241 0.000 0.680 20 A CB 0.745 19.812 19.000 0.111 0.000 1.279 20 A HN 0.139 nan 8.150 nan 0.000 0.411 21 P HA 0.439 nan 4.420 nan 0.000 0.269 21 P C -1.043 176.372 177.300 0.190 0.000 1.217 21 P CA 0.686 63.886 63.100 0.167 0.000 0.783 21 P CB 0.209 31.888 31.700 -0.035 0.000 0.898 22 H N -2.787 116.350 119.070 0.112 0.000 3.085 22 H HA 0.555 5.108 4.556 -0.005 0.000 0.356 22 H C -1.027 174.332 175.328 0.052 0.000 1.178 22 H CA -0.915 55.181 56.048 0.079 0.000 1.214 22 H CB 0.206 30.020 29.762 0.088 0.000 1.881 22 H HN 0.070 nan 8.280 nan 0.000 0.538 23 S N 1.029 116.780 115.700 0.084 0.000 2.579 23 S HA 0.648 5.115 4.470 -0.005 0.000 0.275 23 S C 0.132 174.744 174.600 0.018 0.000 1.345 23 S CA 0.185 58.351 58.200 -0.056 0.000 1.031 23 S CB 0.800 63.951 63.200 -0.081 0.000 0.892 23 S HN 0.933 nan 8.310 nan 0.000 0.529 24 A N 1.190 123.880 122.820 -0.217 0.000 2.566 24 A HA 0.878 5.195 4.320 -0.005 0.000 0.292 24 A C -1.656 175.621 177.584 -0.513 0.000 1.112 24 A CA -0.711 51.240 52.037 -0.144 0.000 0.707 24 A CB 0.975 19.945 19.000 -0.049 0.000 1.302 24 A HN 0.569 nan 8.150 nan 0.000 0.409 25 F N -0.435 119.214 119.950 -0.502 0.000 2.569 25 F HA 0.673 5.197 4.527 -0.005 0.000 0.312 25 F C -1.104 174.349 175.800 -0.578 0.000 1.109 25 F CA -0.329 57.464 58.000 -0.345 0.000 0.919 25 F CB 2.044 40.953 39.000 -0.153 0.000 1.211 25 F HN 0.486 nan 8.300 nan 0.000 0.446 26 Y N 0.604 120.998 120.300 0.158 0.000 2.492 26 Y HA 0.454 5.001 4.550 -0.005 0.000 0.346 26 Y C -0.335 175.627 175.900 0.103 0.000 0.997 26 Y CA -1.219 56.953 58.100 0.121 0.000 1.025 26 Y CB 1.790 40.300 38.460 0.083 0.000 1.263 26 Y HN 0.364 nan 8.280 nan 0.000 0.454 27 E N 2.698 123.046 120.200 0.247 0.000 2.167 27 E HA 0.434 4.781 4.350 -0.005 0.000 0.284 27 E C -1.097 175.572 176.600 0.114 0.000 1.016 27 E CA -0.371 56.122 56.400 0.155 0.000 0.817 27 E CB 1.883 31.657 29.700 0.124 0.000 1.080 27 E HN 0.350 nan 8.360 nan 0.000 0.397 28 V N 5.572 125.499 119.914 0.021 0.000 2.540 28 V HA 0.307 4.424 4.120 -0.005 0.000 0.302 28 V C -2.266 173.740 176.094 -0.147 0.000 1.035 28 V CA -2.205 59.984 62.300 -0.184 0.000 0.873 28 V CB 2.009 33.744 31.823 -0.147 0.000 0.992 28 V HN 0.468 nan 8.190 nan 0.000 0.428 29 P HA 0.383 nan 4.420 nan 0.000 0.272 29 P C -1.411 175.890 177.300 0.002 0.000 1.230 29 P CA 0.087 63.094 63.100 -0.155 0.000 0.788 29 P CB 0.323 31.881 31.700 -0.236 0.000 0.949 30 Y N -1.139 119.097 120.300 -0.107 0.000 2.774 30 Y HA 0.640 5.186 4.550 -0.005 0.000 0.346 30 Y C -1.879 174.007 175.900 -0.023 0.000 1.222 30 Y CA -1.061 57.003 58.100 -0.060 0.000 1.088 30 Y CB 0.610 39.046 38.460 -0.041 0.000 1.354 30 Y HN 0.476 nan 8.280 nan 0.000 0.455 31 D N 0.401 120.802 120.400 0.002 0.000 2.921 31 D HA 0.520 5.157 4.640 -0.005 0.000 0.329 31 D C 0.210 176.594 176.300 0.139 0.000 1.293 31 D CA -0.318 53.633 54.000 -0.082 0.000 0.964 31 D CB 0.815 41.569 40.800 -0.077 0.000 1.435 31 D HN 0.942 nan 8.370 nan 0.000 0.548 32 A N -0.942 121.912 122.820 0.057 0.000 2.216 32 A HA 0.084 4.401 4.320 -0.005 0.000 0.214 32 A C 1.589 179.184 177.584 0.019 0.000 1.160 32 A CA 2.103 54.172 52.037 0.054 0.000 0.725 32 A CB -1.121 17.877 19.000 -0.002 0.000 0.784 32 A HN 0.668 nan 8.150 nan 0.000 0.472 33 T N -4.445 110.144 114.554 0.058 0.000 2.990 33 T HA 0.101 4.448 4.350 -0.005 0.000 0.250 33 T C 0.689 175.520 174.700 0.218 0.000 1.041 33 T CA 0.575 62.711 62.100 0.060 0.000 1.010 33 T CB -0.454 68.441 68.868 0.044 0.000 1.003 33 T HN 0.159 nan 8.240 nan 0.000 0.499 34 T N 4.068 118.764 114.554 0.237 0.000 2.867 34 T HA 0.406 4.753 4.350 -0.005 0.000 0.297 34 T C 0.422 175.295 174.700 0.288 0.000 0.989 34 T CA -0.162 62.077 62.100 0.231 0.000 1.159 34 T CB 0.645 69.636 68.868 0.204 0.000 0.928 34 T HN 0.635 nan 8.240 nan 0.000 0.538 35 S N 3.289 119.066 115.700 0.129 0.000 2.690 35 S HA 0.433 4.900 4.470 -0.005 0.000 0.291 35 S C 1.163 175.641 174.600 -0.203 0.000 1.138 35 S CA -1.050 57.063 58.200 -0.146 0.000 1.013 35 S CB 1.060 64.084 63.200 -0.293 0.000 1.053 35 S HN 0.408 nan 8.310 nan 0.000 0.539 36 L N 1.332 122.372 121.223 -0.306 0.000 2.013 36 L HA -0.047 4.290 4.340 -0.005 0.000 0.212 36 L C 2.122 178.806 176.870 -0.311 0.000 1.073 36 L CA 1.942 56.603 54.840 -0.299 0.000 0.753 36 L CB -1.378 40.483 42.059 -0.329 0.000 0.890 36 L HN 0.879 nan 8.230 nan 0.000 0.432 37 L N -0.511 120.528 121.223 -0.306 0.000 2.042 37 L HA -0.214 4.123 4.340 -0.005 0.000 0.210 37 L C 2.119 178.788 176.870 -0.334 0.000 1.076 37 L CA 1.967 56.601 54.840 -0.343 0.000 0.749 37 L CB -0.972 40.942 42.059 -0.242 0.000 0.893 37 L HN 0.324 nan 8.230 nan 0.000 0.432 38 D N -0.000 120.272 120.400 -0.214 0.000 2.104 38 D HA -0.200 4.437 4.640 -0.005 0.000 0.194 38 D C 2.189 178.417 176.300 -0.121 0.000 0.994 38 D CA 1.650 55.567 54.000 -0.138 0.000 0.830 38 D CB -0.227 40.545 40.800 -0.047 0.000 0.959 38 D HN 0.531 nan 8.370 nan 0.000 0.452 39 A N 0.785 123.518 122.820 -0.145 0.000 1.902 39 A HA -0.129 4.188 4.320 -0.005 0.000 0.217 39 A C 2.445 179.934 177.584 -0.158 0.000 1.181 39 A CA 0.957 52.920 52.037 -0.122 0.000 0.623 39 A CB -0.811 18.094 19.000 -0.157 0.000 0.818 39 A HN 0.219 nan 8.150 nan 0.000 0.443 40 L N -0.749 120.275 121.223 -0.332 0.000 2.131 40 L HA -0.113 4.224 4.340 -0.005 0.000 0.210 40 L C 2.746 179.440 176.870 -0.292 0.000 1.092 40 L CA 0.958 55.509 54.840 -0.481 0.000 0.759 40 L CB -0.703 40.738 42.059 -1.029 0.000 0.903 40 L HN 0.498 nan 8.230 nan 0.000 0.435 41 G N -1.079 107.581 108.800 -0.235 0.000 2.403 41 G HA2 -0.316 3.641 3.960 -0.005 0.000 0.216 41 G HA3 -0.316 3.641 3.960 -0.005 0.000 0.216 41 G C 1.495 176.362 174.900 -0.056 0.000 1.154 41 G CA 0.456 45.489 45.100 -0.111 0.000 0.784 41 G HN 0.353 nan 8.290 nan 0.000 0.538 42 Y N 1.295 121.520 120.300 -0.125 0.000 2.181 42 Y HA -0.118 4.429 4.550 -0.005 0.000 0.288 42 Y C 2.545 178.395 175.900 -0.083 0.000 1.146 42 Y CA 1.517 59.569 58.100 -0.079 0.000 1.164 42 Y CB -0.099 38.325 38.460 -0.060 0.000 0.982 42 Y HN 0.183 nan 8.280 nan 0.000 0.515 43 I N 0.376 120.965 120.570 0.031 0.000 2.142 43 I HA -0.325 3.842 4.170 -0.005 0.000 0.240 43 I C 2.558 178.578 176.117 -0.162 0.000 1.078 43 I CA 1.835 63.066 61.300 -0.114 0.000 1.343 43 I CB -0.511 37.295 38.000 -0.323 0.000 1.046 43 I HN 0.123 nan 8.210 nan 0.000 0.405 44 K N 0.674 121.015 120.400 -0.098 0.000 2.147 44 K HA -0.218 4.099 4.320 -0.005 0.000 0.205 44 K C 1.528 178.077 176.600 -0.086 0.000 1.049 44 K CA 1.724 57.980 56.287 -0.051 0.000 0.936 44 K CB 0.004 32.528 32.500 0.040 0.000 0.722 44 K HN 0.272 nan 8.250 nan 0.000 0.446 45 D N -0.035 120.282 120.400 -0.138 0.000 2.194 45 D HA -0.063 4.574 4.640 -0.005 0.000 0.204 45 D C 1.111 177.290 176.300 -0.203 0.000 0.964 45 D CA 0.924 54.828 54.000 -0.160 0.000 0.846 45 D CB 0.109 40.799 40.800 -0.182 0.000 0.962 45 D HN 0.280 nan 8.370 nan 0.000 0.490 46 N N -0.829 117.692 118.700 -0.299 0.000 2.211 46 N HA 0.150 4.887 4.740 -0.005 0.000 0.216 46 N C 1.468 176.911 175.510 -0.112 0.000 1.240 46 N CA 0.105 53.003 53.050 -0.253 0.000 0.895 46 N CB 1.402 39.620 38.487 -0.450 0.000 1.102 46 N HN 0.171 nan 8.380 nan 0.000 0.498 47 L N -0.503 120.678 121.223 -0.071 0.000 2.653 47 L HA 0.528 4.865 4.340 -0.005 0.000 0.230 47 L C 0.282 177.209 176.870 0.095 0.000 1.055 47 L CA 0.088 54.969 54.840 0.068 0.000 0.880 47 L CB 0.540 42.720 42.059 0.202 0.000 1.195 47 L HN -0.070 nan 8.230 nan 0.000 0.492 48 A N -0.218 122.609 122.820 0.011 0.000 2.839 48 A HA 0.505 4.822 4.320 -0.005 0.000 0.303 48 A C -2.356 175.222 177.584 -0.009 0.000 1.181 48 A CA -0.525 51.535 52.037 0.038 0.000 0.808 48 A CB 0.361 19.416 19.000 0.092 0.000 1.391 48 A HN -0.125 nan 8.150 nan 0.000 0.433 49 P HA -0.140 nan 4.420 nan 0.000 0.226 49 P C 0.652 177.946 177.300 -0.010 0.000 1.146 49 P CA 1.627 64.718 63.100 -0.015 0.000 0.773 49 P CB 0.208 31.901 31.700 -0.012 0.000 0.772 50 D N -1.611 118.792 120.400 0.005 0.000 2.342 50 D HA 0.005 4.642 4.640 -0.005 0.000 0.221 50 D C 0.304 176.609 176.300 0.008 0.000 1.101 50 D CA -0.265 53.738 54.000 0.004 0.000 0.837 50 D CB -0.552 40.257 40.800 0.016 0.000 0.938 50 D HN 0.083 nan 8.370 nan 0.000 0.508 51 L N 1.440 122.670 121.223 0.012 0.000 2.385 51 L HA 0.284 4.621 4.340 -0.005 0.000 0.281 51 L C -0.555 176.347 176.870 0.053 0.000 1.106 51 L CA 0.035 54.904 54.840 0.049 0.000 0.856 51 L CB 0.915 42.996 42.059 0.037 0.000 1.186 51 L HN -0.184 nan 8.230 nan 0.000 0.453 52 S N 5.006 120.732 115.700 0.043 0.000 2.525 52 S HA 0.798 5.265 4.470 -0.005 0.000 0.290 52 S C -1.231 173.418 174.600 0.081 0.000 1.152 52 S CA -0.295 57.870 58.200 -0.058 0.000 1.072 52 S CB 1.125 64.301 63.200 -0.039 0.000 1.027 52 S HN 0.579 nan 8.310 nan 0.000 0.500 53 Y N -0.778 119.555 120.300 0.054 0.000 2.641 53 Y HA 0.596 5.144 4.550 -0.004 0.000 0.333 53 Y C -0.926 175.068 175.900 0.157 0.000 1.174 53 Y CA -1.457 56.682 58.100 0.066 0.000 1.057 53 Y CB 0.687 39.160 38.460 0.023 0.000 1.322 53 Y HN 0.408 nan 8.280 nan 0.000 0.457 54 R N 2.386 123.050 120.500 0.274 0.000 2.457 54 R HA 0.534 4.871 4.340 -0.005 0.000 0.284 54 R C -1.123 175.416 176.300 0.398 0.000 1.024 54 R CA -0.357 55.853 56.100 0.183 0.000 1.025 54 R CB 1.378 31.695 30.300 0.028 0.000 1.063 54 R HN 0.959 nan 8.270 nan 0.000 0.493 55 W N -0.714 120.607 121.300 0.036 0.000 3.002 55 W HA 0.251 4.909 4.660 -0.004 0.000 0.346 55 W C -1.211 175.312 176.519 0.006 0.000 1.158 55 W CA -0.587 56.783 57.345 0.042 0.000 1.150 55 W CB 0.542 30.080 29.460 0.130 0.000 1.446 55 W HN 0.615 nan 8.180 nan 0.000 0.564 56 S N -0.380 115.278 115.700 -0.070 0.000 6.372 56 S HA -0.074 4.393 4.470 -0.005 0.000 0.097 56 S C 1.517 176.104 174.600 -0.022 0.000 1.206 56 S CA 1.512 59.495 58.200 -0.362 0.000 1.380 56 S CB -0.973 62.044 63.200 -0.305 0.000 1.932 56 S HN 1.154 nan 8.310 nan 0.000 0.560 57 C N 3.671 122.990 119.300 0.033 0.000 2.425 57 C HA 0.375 4.832 4.460 -0.005 0.000 0.277 57 C C 1.598 176.668 174.990 0.134 0.000 1.280 57 C CA 1.469 60.526 59.018 0.065 0.000 1.744 57 C CB -1.748 26.013 27.740 0.036 0.000 1.989 57 C HN 0.824 nan 8.230 nan 0.000 0.491 58 R N -0.027 120.586 120.500 0.188 0.000 3.989 58 R HA -0.229 4.108 4.340 -0.005 0.000 0.377 58 R C 0.548 176.912 176.300 0.105 0.000 1.158 58 R CA 1.528 57.727 56.100 0.166 0.000 1.035 58 R CB -2.306 28.108 30.300 0.190 0.000 1.557 58 R HN 0.906 nan 8.270 nan 0.000 0.551 59 M N -4.213 115.438 119.600 0.086 0.000 3.039 59 M HA 0.545 5.022 4.480 -0.005 0.000 0.442 59 M C 0.365 176.701 176.300 0.060 0.000 1.408 59 M CA 0.262 55.607 55.300 0.075 0.000 0.804 59 M CB 1.597 34.239 32.600 0.071 0.000 1.471 59 M HN 0.137 nan 8.290 nan 0.000 0.516 60 A N 0.940 123.788 122.820 0.047 0.000 2.745 60 A HA -0.192 4.125 4.320 -0.005 0.000 0.296 60 A C 0.654 178.253 177.584 0.024 0.000 1.500 60 A CA 1.555 53.609 52.037 0.029 0.000 0.766 60 A CB -1.941 17.079 19.000 0.034 0.000 1.030 60 A HN 0.839 nan 8.150 nan 0.000 0.489 61 I N -1.859 118.725 120.570 0.022 0.000 4.624 61 I HA 0.089 4.256 4.170 -0.005 0.000 0.327 61 I C 1.879 177.998 176.117 0.003 0.000 1.295 61 I CA 1.074 62.383 61.300 0.016 0.000 1.267 61 I CB 0.618 38.632 38.000 0.022 0.000 1.249 61 I HN 0.931 nan 8.210 nan 0.000 0.440 62 C N 0.265 119.564 119.300 -0.003 0.000 2.512 62 C HA 0.571 5.028 4.460 -0.005 0.000 0.276 62 C C 1.940 176.906 174.990 -0.040 0.000 1.368 62 C CA 0.336 59.340 59.018 -0.023 0.000 1.755 62 C CB -0.839 26.881 27.740 -0.033 0.000 2.008 62 C HN 0.761 nan 8.230 nan 0.000 0.511 63 G N 1.320 110.098 108.800 -0.036 0.000 2.147 63 G HA2 -0.266 3.692 3.960 -0.005 0.000 0.244 63 G HA3 -0.266 3.692 3.960 -0.005 0.000 0.244 63 G C 0.797 175.640 174.900 -0.095 0.000 1.005 63 G CA 1.083 46.144 45.100 -0.064 0.000 0.713 63 G HN 1.378 nan 8.290 nan 0.000 0.515 64 S N -2.307 113.353 115.700 -0.067 0.000 2.517 64 S HA 0.131 4.598 4.470 -0.005 0.000 0.214 64 S C 2.102 176.685 174.600 -0.028 0.000 0.991 64 S CA 1.198 59.352 58.200 -0.077 0.000 0.906 64 S CB 0.083 63.234 63.200 -0.081 0.000 0.789 64 S HN 0.683 nan 8.310 nan 0.000 0.513 65 C N 2.492 121.796 119.300 0.006 0.000 2.419 65 C HA 0.254 4.711 4.460 -0.005 0.000 0.283 65 C C 1.855 176.834 174.990 -0.019 0.000 1.373 65 C CA 0.154 59.188 59.018 0.025 0.000 1.781 65 C CB -1.844 25.898 27.740 0.004 0.000 1.886 65 C HN 0.748 nan 8.230 nan 0.000 0.520 66 G N 1.430 110.201 108.800 -0.048 0.000 2.265 66 G HA2 0.371 4.328 3.960 -0.005 0.000 0.240 66 G HA3 0.371 4.328 3.960 -0.005 0.000 0.240 66 G C -0.432 174.453 174.900 -0.026 0.000 1.270 66 G CA 0.569 45.643 45.100 -0.043 0.000 0.901 66 G HN 0.696 nan 8.290 nan 0.000 0.507 67 M N 1.508 121.097 119.600 -0.018 0.000 2.833 67 M HA 0.536 5.013 4.480 -0.005 0.000 0.270 67 M C -1.143 175.154 176.300 -0.005 0.000 1.209 67 M CA -1.192 54.102 55.300 -0.010 0.000 0.826 67 M CB 1.735 34.309 32.600 -0.043 0.000 1.657 67 M HN 0.215 nan 8.290 nan 0.000 0.492 68 M N 2.464 122.066 119.600 0.003 0.000 2.188 68 M HA 0.533 5.010 4.480 -0.005 0.000 0.357 68 M C -0.970 175.309 176.300 -0.036 0.000 1.204 68 M CA -0.598 54.708 55.300 0.010 0.000 1.095 68 M CB 0.960 33.581 32.600 0.035 0.000 1.604 68 M HN 0.573 nan 8.290 nan 0.000 0.464 69 V N 4.761 124.656 119.914 -0.032 0.000 2.380 69 V HA 0.284 4.401 4.120 -0.005 0.000 0.286 69 V C -0.038 176.064 176.094 0.013 0.000 1.015 69 V CA -0.800 61.445 62.300 -0.091 0.000 0.834 69 V CB 0.961 32.668 31.823 -0.193 0.000 1.009 69 V HN 0.945 nan 8.190 nan 0.000 0.428 70 N N 4.517 123.227 118.700 0.017 0.000 2.725 70 N HA -0.207 4.530 4.740 -0.005 0.000 0.251 70 N C 0.660 176.221 175.510 0.084 0.000 1.031 70 N CA 1.069 54.165 53.050 0.078 0.000 0.720 70 N CB -1.111 37.475 38.487 0.167 0.000 0.930 70 N HN 0.883 nan 8.380 nan 0.000 0.543 71 N N -3.141 115.598 118.700 0.064 0.000 2.800 71 N HA -0.196 4.541 4.740 -0.005 0.000 0.250 71 N C -0.962 174.620 175.510 0.120 0.000 1.078 71 N CA 1.298 54.397 53.050 0.080 0.000 0.804 71 N CB -0.944 37.585 38.487 0.071 0.000 1.135 71 N HN 0.275 nan 8.380 nan 0.000 0.565 72 V N 1.434 121.420 119.914 0.120 0.000 2.409 72 V HA 0.396 4.513 4.120 -0.005 0.000 0.291 72 V C -2.029 174.121 176.094 0.093 0.000 1.020 72 V CA -1.398 60.992 62.300 0.151 0.000 0.848 72 V CB 2.094 34.013 31.823 0.159 0.000 0.990 72 V HN -0.103 nan 8.190 nan 0.000 0.430 73 P HA 0.324 nan 4.420 nan 0.000 0.271 73 P C -0.800 176.504 177.300 0.005 0.000 1.226 73 P CA 0.011 63.136 63.100 0.042 0.000 0.765 73 P CB 0.718 32.443 31.700 0.041 0.000 0.835 74 K N 2.074 122.471 120.400 -0.006 0.000 2.533 74 K HA 0.535 4.852 4.320 -0.005 0.000 0.284 74 K C -0.712 175.858 176.600 -0.049 0.000 1.025 74 K CA -0.996 55.275 56.287 -0.027 0.000 0.900 74 K CB 1.556 34.044 32.500 -0.020 0.000 1.519 74 K HN 0.262 nan 8.250 nan 0.000 0.432 75 L N 1.853 123.038 121.223 -0.063 0.000 2.264 75 L HA 0.287 4.625 4.340 -0.005 0.000 0.289 75 L C 1.167 177.962 176.870 -0.124 0.000 1.044 75 L CA -0.324 54.472 54.840 -0.074 0.000 0.807 75 L CB 1.424 43.447 42.059 -0.059 0.000 1.192 75 L HN 0.949 nan 8.230 nan 0.000 0.425 76 A N 2.408 125.149 122.820 -0.131 0.000 1.978 76 A HA -0.190 4.127 4.320 -0.005 0.000 0.220 76 A C 2.062 179.498 177.584 -0.246 0.000 1.170 76 A CA 1.804 53.720 52.037 -0.202 0.000 0.636 76 A CB -0.734 18.144 19.000 -0.203 0.000 0.810 76 A HN 0.977 nan 8.150 nan 0.000 0.448 77 C N -2.363 116.835 119.300 -0.170 0.000 2.522 77 C HA 0.365 4.822 4.460 -0.005 0.000 0.271 77 C C 1.605 176.439 174.990 -0.259 0.000 1.425 77 C CA 0.600 59.516 59.018 -0.170 0.000 1.751 77 C CB -1.115 26.605 27.740 -0.034 0.000 1.775 77 C HN 0.487 nan 8.230 nan 0.000 0.557 78 K N 0.656 120.878 120.400 -0.297 0.000 2.506 78 K HA 0.189 4.507 4.320 -0.005 0.000 0.204 78 K C -0.506 175.807 176.600 -0.479 0.000 1.045 78 K CA 0.061 56.176 56.287 -0.288 0.000 1.074 78 K CB 0.473 32.943 32.500 -0.051 0.000 0.842 78 K HN 0.408 nan 8.250 nan 0.000 0.514 79 T N 0.652 114.806 114.554 -0.667 0.000 2.797 79 T HA 0.454 4.801 4.350 -0.005 0.000 0.279 79 T C -0.929 173.352 174.700 -0.698 0.000 0.991 79 T CA -0.322 61.514 62.100 -0.440 0.000 0.979 79 T CB 0.644 69.351 68.868 -0.267 0.000 0.943 79 T HN -0.053 nan 8.240 nan 0.000 0.444 80 F N 2.486 122.504 119.950 0.114 0.000 2.493 80 F HA 0.400 4.925 4.527 -0.005 0.000 0.329 80 F C 1.408 177.296 175.800 0.148 0.000 1.126 80 F CA -1.193 56.862 58.000 0.091 0.000 0.937 80 F CB 1.151 40.200 39.000 0.082 0.000 1.146 80 F HN 0.339 nan 8.300 nan 0.000 0.442 81 L N 2.347 123.672 121.223 0.170 0.000 2.089 81 L HA -0.246 4.091 4.340 -0.005 0.000 0.213 81 L C 2.573 179.442 176.870 -0.002 0.000 1.079 81 L CA 1.785 56.615 54.840 -0.015 0.000 0.758 81 L CB -0.757 41.100 42.059 -0.336 0.000 0.891 81 L HN 0.717 nan 8.230 nan 0.000 0.433 82 R N -0.137 120.448 120.500 0.141 0.000 2.261 82 R HA -0.181 4.156 4.340 -0.005 0.000 0.236 82 R C 0.824 177.180 176.300 0.093 0.000 1.141 82 R CA 1.706 57.914 56.100 0.181 0.000 1.001 82 R CB -0.500 29.916 30.300 0.194 0.000 0.866 82 R HN 0.358 nan 8.270 nan 0.000 0.468 83 D N -0.533 119.921 120.400 0.090 0.000 2.349 83 D HA 0.015 4.652 4.640 -0.005 0.000 0.214 83 D C -0.222 175.823 176.300 -0.424 0.000 1.063 83 D CA 0.550 54.463 54.000 -0.144 0.000 0.847 83 D CB 0.307 40.992 40.800 -0.191 0.000 0.933 83 D HN 0.360 nan 8.370 nan 0.000 0.513 84 Y N -0.100 120.176 120.300 -0.041 0.000 2.672 84 Y HA 0.082 4.629 4.550 -0.005 0.000 0.272 84 Y C 1.739 177.597 175.900 -0.071 0.000 1.055 84 Y CA -0.395 57.674 58.100 -0.052 0.000 1.151 84 Y CB 0.081 38.498 38.460 -0.071 0.000 1.190 84 Y HN -0.147 nan 8.280 nan 0.000 0.574 85 T N -4.059 110.513 114.554 0.031 0.000 2.977 85 T HA -0.133 4.214 4.350 -0.005 0.000 0.271 85 T C 0.788 175.518 174.700 0.050 0.000 1.105 85 T CA 1.471 63.593 62.100 0.036 0.000 1.116 85 T CB -0.008 68.903 68.868 0.073 0.000 0.878 85 T HN 0.160 nan 8.240 nan 0.000 0.509 86 D N 1.653 122.081 120.400 0.047 0.000 2.395 86 D HA 0.420 5.057 4.640 -0.005 0.000 0.226 86 D C 0.881 177.224 176.300 0.072 0.000 1.146 86 D CA 0.383 54.413 54.000 0.050 0.000 0.830 86 D CB 0.193 41.012 40.800 0.032 0.000 0.958 86 D HN 0.709 nan 8.370 nan 0.000 0.501 87 G N 1.099 109.956 108.800 0.095 0.000 2.653 87 G HA2 0.070 4.027 3.960 -0.005 0.000 0.656 87 G HA3 0.070 4.027 3.960 -0.005 0.000 0.656 87 G C -1.160 173.829 174.900 0.149 0.000 1.419 87 G CA -0.927 44.238 45.100 0.109 0.000 0.862 87 G HN 0.076 nan 8.290 nan 0.000 0.639 88 M N 2.323 121.969 119.600 0.077 0.000 2.206 88 M HA 0.618 5.095 4.480 -0.005 0.000 0.272 88 M C -1.130 175.130 176.300 -0.066 0.000 1.012 88 M CA -0.868 54.420 55.300 -0.020 0.000 0.986 88 M CB 1.559 34.062 32.600 -0.160 0.000 1.740 88 M HN 0.519 nan 8.290 nan 0.000 0.472 89 K N 4.673 125.032 120.400 -0.068 0.000 2.358 89 K HA 0.633 4.950 4.320 -0.005 0.000 0.260 89 K C -1.865 174.666 176.600 -0.115 0.000 0.956 89 K CA -0.565 55.668 56.287 -0.090 0.000 0.834 89 K CB 1.707 34.183 32.500 -0.041 0.000 1.102 89 K HN 0.607 nan 8.250 nan 0.000 0.431 90 V N 4.490 124.322 119.914 -0.137 0.000 2.398 90 V HA 0.350 4.467 4.120 -0.005 0.000 0.286 90 V C -0.416 175.623 176.094 -0.093 0.000 1.026 90 V CA -0.565 61.656 62.300 -0.131 0.000 0.868 90 V CB 1.315 33.040 31.823 -0.164 0.000 0.982 90 V HN 0.841 nan 8.190 nan 0.000 0.443 91 E N 2.321 122.485 120.200 -0.061 0.000 2.392 91 E HA 0.755 5.102 4.350 -0.005 0.000 0.269 91 E C -0.557 176.038 176.600 -0.008 0.000 0.924 91 E CA -1.087 55.293 56.400 -0.033 0.000 0.784 91 E CB 2.238 31.928 29.700 -0.017 0.000 1.292 91 E HN 0.742 nan 8.360 nan 0.000 0.447 92 A N 1.317 124.144 122.820 0.011 0.000 2.498 92 A HA 0.147 4.464 4.320 -0.005 0.000 0.239 92 A C -0.048 177.581 177.584 0.076 0.000 1.068 92 A CA -0.319 51.741 52.037 0.039 0.000 0.766 92 A CB 0.012 19.040 19.000 0.047 0.000 1.003 92 A HN 0.513 nan 8.150 nan 0.000 0.497 93 L N 2.242 123.526 121.223 0.102 0.000 2.706 93 L HA 0.218 4.555 4.340 -0.005 0.000 0.282 93 L C 0.985 178.020 176.870 0.275 0.000 1.219 93 L CA 1.044 55.996 54.840 0.186 0.000 0.935 93 L CB -0.590 41.589 42.059 0.199 0.000 1.204 93 L HN 0.893 nan 8.230 nan 0.000 0.491 94 A N 4.763 127.713 122.820 0.216 0.000 2.448 94 A HA 0.261 4.578 4.320 -0.005 0.000 0.239 94 A C 1.067 178.739 177.584 0.147 0.000 1.080 94 A CA 0.350 52.485 52.037 0.164 0.000 0.779 94 A CB -0.100 18.974 19.000 0.122 0.000 1.026 94 A HN 0.986 nan 8.150 nan 0.000 0.499 95 N N -1.986 116.734 118.700 0.033 0.000 2.878 95 N HA -0.155 4.582 4.740 -0.005 0.000 0.247 95 N C -1.028 174.343 175.510 -0.233 0.000 1.021 95 N CA 1.714 54.684 53.050 -0.133 0.000 0.873 95 N CB -1.602 36.832 38.487 -0.088 0.000 1.128 95 N HN 0.500 nan 8.380 nan 0.000 0.571 96 F N 0.238 120.272 119.950 0.140 0.000 2.565 96 F HA 0.472 4.996 4.527 -0.004 0.000 0.313 96 F C -1.932 173.902 175.800 0.056 0.000 1.091 96 F CA -2.160 55.923 58.000 0.138 0.000 0.915 96 F CB 1.500 40.585 39.000 0.143 0.000 1.208 96 F HN -0.297 nan 8.300 nan 0.000 0.453 97 P HA 0.190 nan 4.420 nan 0.000 0.268 97 P C -0.436 176.925 177.300 0.101 0.000 1.204 97 P CA 0.109 63.278 63.100 0.116 0.000 0.768 97 P CB 0.444 32.206 31.700 0.103 0.000 0.842 98 I N 3.345 123.930 120.570 0.025 0.000 2.396 98 I HA 0.040 4.207 4.170 -0.005 0.000 0.289 98 I C 1.536 177.708 176.117 0.092 0.000 1.056 98 I CA -0.029 61.284 61.300 0.022 0.000 1.365 98 I CB 0.847 38.793 38.000 -0.090 0.000 1.407 98 I HN 0.382 nan 8.210 nan 0.000 0.509 99 E N 4.553 124.837 120.200 0.139 0.000 2.075 99 E HA 0.036 4.383 4.350 -0.005 0.000 0.190 99 E C 0.409 177.153 176.600 0.240 0.000 0.969 99 E CA 0.630 57.133 56.400 0.171 0.000 0.815 99 E CB 0.303 30.058 29.700 0.092 0.000 0.776 99 E HN 0.484 nan 8.360 nan 0.000 0.457 100 R N 0.663 121.289 120.500 0.211 0.000 2.764 100 R HA 0.089 4.426 4.340 -0.005 0.000 0.250 100 R C -0.667 175.719 176.300 0.143 0.000 1.122 100 R CA 0.116 56.315 56.100 0.165 0.000 1.022 100 R CB 0.279 30.610 30.300 0.051 0.000 1.266 100 R HN -0.156 nan 8.270 nan 0.000 0.454 101 D N 2.277 122.767 120.400 0.151 0.000 3.793 101 D HA -0.323 4.314 4.640 -0.005 0.000 0.154 101 D C 0.664 177.020 176.300 0.092 0.000 0.841 101 D CA 2.368 56.430 54.000 0.104 0.000 0.960 101 D CB -0.445 40.402 40.800 0.078 0.000 0.443 101 D HN 0.574 nan 8.370 nan 0.000 0.401 102 L N 0.749 122.026 121.223 0.090 0.000 2.653 102 L HA 0.174 4.511 4.340 -0.005 0.000 0.232 102 L C 0.234 177.148 176.870 0.072 0.000 1.169 102 L CA -0.167 54.719 54.840 0.076 0.000 0.951 102 L CB 0.265 42.372 42.059 0.081 0.000 1.181 102 L HN -0.032 nan 8.230 nan 0.000 0.460 103 V N 0.813 120.768 119.914 0.068 0.000 2.427 103 V HA 0.402 4.519 4.120 -0.005 0.000 0.286 103 V C 0.171 176.282 176.094 0.029 0.000 1.034 103 V CA -0.704 61.616 62.300 0.034 0.000 0.893 103 V CB 1.973 33.811 31.823 0.024 0.000 0.982 103 V HN 0.049 nan 8.190 nan 0.000 0.452 104 V N 0.908 120.811 119.914 -0.019 0.000 3.046 104 V HA 0.679 4.797 4.120 -0.005 0.000 0.316 104 V C -0.499 175.560 176.094 -0.058 0.000 1.104 104 V CA -0.876 61.421 62.300 -0.005 0.000 1.006 104 V CB 2.127 33.961 31.823 0.018 0.000 1.058 104 V HN 0.743 nan 8.190 nan 0.000 0.440 105 D N 3.276 123.683 120.400 0.012 0.000 2.338 105 D HA 0.252 4.889 4.640 -0.005 0.000 0.255 105 D C 0.580 176.854 176.300 -0.043 0.000 1.237 105 D CA -0.243 53.766 54.000 0.013 0.000 0.883 105 D CB 1.262 42.117 40.800 0.091 0.000 1.087 105 D HN 0.551 nan 8.370 nan 0.000 0.485 106 M N 2.909 122.419 119.600 -0.151 0.000 2.431 106 M HA 0.001 4.478 4.480 -0.005 0.000 0.237 106 M C 1.577 177.881 176.300 0.006 0.000 1.130 106 M CA 0.090 55.247 55.300 -0.238 0.000 1.002 106 M CB -0.597 31.776 32.600 -0.378 0.000 1.524 106 M HN 0.291 nan 8.290 nan 0.000 0.482 107 T N -0.090 114.507 114.554 0.072 0.000 2.685 107 T HA -0.237 4.110 4.350 -0.005 0.000 0.268 107 T C 1.721 176.516 174.700 0.158 0.000 1.034 107 T CA 2.187 64.348 62.100 0.103 0.000 1.149 107 T CB -0.395 68.537 68.868 0.106 0.000 0.860 107 T HN 0.490 nan 8.240 nan 0.000 0.449 108 H N 0.071 119.250 119.070 0.181 0.000 2.387 108 H HA -0.006 4.547 4.556 -0.005 0.000 0.299 108 H C 1.886 177.280 175.328 0.110 0.000 1.090 108 H CA 1.497 57.659 56.048 0.190 0.000 1.332 108 H CB -0.570 29.388 29.762 0.326 0.000 1.386 108 H HN 0.433 nan 8.280 nan 0.000 0.516 109 F N 0.509 120.379 119.950 -0.132 0.000 2.075 109 F HA -0.185 4.338 4.527 -0.005 0.000 0.297 109 F C 2.092 177.707 175.800 -0.308 0.000 1.113 109 F CA 1.482 59.236 58.000 -0.410 0.000 1.218 109 F CB -0.252 38.483 39.000 -0.442 0.000 0.984 109 F HN 0.132 nan 8.300 nan 0.000 0.472 110 I N 0.881 121.520 120.570 0.116 0.000 2.151 110 I HA -0.307 3.860 4.170 -0.005 0.000 0.243 110 I C 2.261 178.328 176.117 -0.083 0.000 1.080 110 I CA 1.833 63.157 61.300 0.039 0.000 1.339 110 I CB -1.569 36.458 38.000 0.045 0.000 1.039 110 I HN 0.353 nan 8.210 nan 0.000 0.409 111 E N 0.351 120.498 120.200 -0.087 0.000 2.110 111 E HA -0.150 4.198 4.350 -0.005 0.000 0.193 111 E C 2.373 178.868 176.600 -0.175 0.000 0.988 111 E CA 1.343 57.689 56.400 -0.089 0.000 0.804 111 E CB -0.080 29.604 29.700 -0.025 0.000 0.745 111 E HN 0.331 nan 8.360 nan 0.000 0.458 112 S N 1.055 116.549 115.700 -0.344 0.000 2.356 112 S HA -0.117 4.350 4.470 -0.005 0.000 0.223 112 S C 1.944 176.352 174.600 -0.319 0.000 1.032 112 S CA 0.682 58.648 58.200 -0.390 0.000 1.005 112 S CB -0.205 62.628 63.200 -0.611 0.000 0.867 112 S HN 0.243 nan 8.310 nan 0.000 0.449 113 L N 1.312 122.303 121.223 -0.387 0.000 2.083 113 L HA -0.141 4.196 4.340 -0.005 0.000 0.209 113 L C 2.259 179.033 176.870 -0.160 0.000 1.083 113 L CA 1.510 56.173 54.840 -0.295 0.000 0.752 113 L CB -0.278 41.594 42.059 -0.311 0.000 0.899 113 L HN 0.372 nan 8.230 nan 0.000 0.433 114 E N -0.334 119.793 120.200 -0.123 0.000 2.152 114 E HA -0.162 4.185 4.350 -0.005 0.000 0.192 114 E C 2.137 178.701 176.600 -0.061 0.000 0.983 114 E CA 0.865 57.229 56.400 -0.060 0.000 0.818 114 E CB -0.115 29.565 29.700 -0.033 0.000 0.758 114 E HN 0.623 nan 8.360 nan 0.000 0.467 115 A N 1.610 124.381 122.820 -0.082 0.000 2.070 115 A HA -0.145 4.172 4.320 -0.005 0.000 0.220 115 A C 2.044 179.574 177.584 -0.090 0.000 1.159 115 A CA 0.961 52.958 52.037 -0.068 0.000 0.656 115 A CB -0.594 18.369 19.000 -0.061 0.000 0.800 115 A HN 0.311 nan 8.150 nan 0.000 0.453 116 I N -4.603 115.891 120.570 -0.127 0.000 3.810 116 I HA 0.222 4.389 4.170 -0.005 0.000 0.322 116 I C -0.238 175.731 176.117 -0.246 0.000 1.288 116 I CA -0.810 60.399 61.300 -0.152 0.000 1.143 116 I CB -0.302 37.616 38.000 -0.137 0.000 1.012 116 I HN -0.052 nan 8.210 nan 0.000 0.423 117 K N 0.996 121.221 120.400 -0.292 0.000 4.405 117 K HA -0.131 4.186 4.320 -0.005 0.000 0.287 117 K C -2.046 173.999 176.600 -0.925 0.000 0.905 117 K CA 0.442 56.337 56.287 -0.654 0.000 0.867 117 K CB -1.565 30.510 32.500 -0.709 0.000 1.652 117 K HN 0.392 nan 8.250 nan 0.000 0.435 118 P HA 0.049 nan 4.420 nan 0.000 0.218 118 P C -0.966 175.703 177.300 -1.051 0.000 1.793 118 P CA 0.059 62.741 63.100 -0.696 0.000 0.941 118 P CB -0.629 30.983 31.700 -0.147 0.000 1.919 119 Y N -1.737 117.902 120.300 -1.102 0.000 2.571 119 Y HA 0.457 5.005 4.550 -0.004 0.000 0.341 119 Y C 0.008 175.582 175.900 -0.543 0.000 1.076 119 Y CA -2.191 55.449 58.100 -0.766 0.000 1.029 119 Y CB 0.555 38.828 38.460 -0.311 0.000 1.308 119 Y HN -0.279 nan 8.280 nan 0.000 0.461 120 I N 3.839 124.428 120.570 0.033 0.000 2.742 120 I HA 0.004 4.171 4.170 -0.005 0.000 0.287 120 I C -0.025 176.165 176.117 0.121 0.000 1.186 120 I CA 0.659 62.022 61.300 0.106 0.000 1.417 120 I CB -0.638 37.441 38.000 0.132 0.000 1.377 120 I HN 0.580 nan 8.210 nan 0.000 0.556 121 I N 4.292 124.901 120.570 0.065 0.000 2.530 121 I HA 0.391 4.558 4.170 -0.005 0.000 0.297 121 I C 1.035 177.221 176.117 0.116 0.000 1.011 121 I CA -0.445 60.912 61.300 0.096 0.000 1.107 121 I CB 1.908 39.925 38.000 0.028 0.000 1.285 121 I HN 0.764 nan 8.210 nan 0.000 0.436 122 G N 3.589 112.458 108.800 0.116 0.000 2.155 122 G HA2 -0.281 3.676 3.960 -0.005 0.000 0.257 122 G HA3 -0.281 3.676 3.960 -0.005 0.000 0.257 122 G C 0.115 175.108 174.900 0.156 0.000 0.983 122 G CA -0.023 45.150 45.100 0.122 0.000 0.676 122 G HN 0.652 nan 8.290 nan 0.000 0.528 123 N N 0.573 119.381 118.700 0.180 0.000 2.426 123 N HA 0.413 5.151 4.740 -0.005 0.000 0.257 123 N C 1.523 177.081 175.510 0.081 0.000 1.002 123 N CA 0.385 53.541 53.050 0.177 0.000 0.942 123 N CB 1.288 39.897 38.487 0.203 0.000 1.112 123 N HN 0.320 nan 8.380 nan 0.000 0.499 124 S N 2.920 118.645 115.700 0.040 0.000 2.527 124 S HA 0.028 4.495 4.470 -0.005 0.000 0.222 124 S C 0.974 175.588 174.600 0.023 0.000 0.985 124 S CA -0.099 58.114 58.200 0.022 0.000 0.921 124 S CB 0.123 63.324 63.200 0.002 0.000 0.772 124 S HN 0.583 nan 8.310 nan 0.000 0.529 125 R N 2.478 122.998 120.500 0.033 0.000 2.566 125 R HA 0.071 4.408 4.340 -0.005 0.000 0.273 125 R C -0.013 176.302 176.300 0.025 0.000 0.981 125 R CA 1.143 57.260 56.100 0.029 0.000 1.091 125 R CB 0.118 30.442 30.300 0.040 0.000 0.924 125 R HN 0.544 nan 8.270 nan 0.000 0.411 126 T N 0.374 114.939 114.554 0.018 0.000 2.932 126 T HA 0.471 4.818 4.350 -0.005 0.000 0.289 126 T C 1.201 175.909 174.700 0.014 0.000 1.039 126 T CA -0.431 61.678 62.100 0.014 0.000 1.024 126 T CB 1.919 70.792 68.868 0.009 0.000 1.090 126 T HN 0.579 nan 8.240 nan 0.000 0.496 127 A N 1.759 124.586 122.820 0.012 0.000 1.927 127 A HA -0.211 4.106 4.320 -0.005 0.000 0.220 127 A C 1.967 179.557 177.584 0.010 0.000 1.185 127 A CA 2.250 54.294 52.037 0.012 0.000 0.639 127 A CB -1.220 17.786 19.000 0.009 0.000 0.820 127 A HN 1.004 nan 8.150 nan 0.000 0.451 128 D N -0.264 120.141 120.400 0.008 0.000 2.263 128 D HA -0.217 4.421 4.640 -0.005 0.000 0.208 128 D C 1.467 177.772 176.300 0.008 0.000 0.971 128 D CA 1.368 55.373 54.000 0.007 0.000 0.867 128 D CB -0.558 40.245 40.800 0.005 0.000 0.929 128 D HN 0.759 nan 8.370 nan 0.000 0.492 129 Q N 0.785 120.591 119.800 0.010 0.000 2.444 129 Q HA 0.303 4.640 4.340 -0.005 0.000 0.206 129 Q C 1.075 177.082 176.000 0.013 0.000 0.948 129 Q CA 0.321 56.130 55.803 0.011 0.000 0.946 129 Q CB 0.557 29.302 28.738 0.012 0.000 1.027 129 Q HN 0.366 nan 8.270 nan 0.000 0.513 130 G N 1.340 110.148 108.800 0.013 0.000 2.710 130 G HA2 -0.234 3.724 3.960 -0.005 0.000 0.668 130 G HA3 -0.234 3.724 3.960 -0.005 0.000 0.668 130 G C -0.062 174.849 174.900 0.019 0.000 1.320 130 G CA -0.481 44.627 45.100 0.015 0.000 0.860 130 G HN 0.259 nan 8.290 nan 0.000 0.538 131 T N -0.869 113.697 114.554 0.020 0.000 2.788 131 T HA 0.538 4.885 4.350 -0.005 0.000 0.280 131 T C 0.821 175.538 174.700 0.028 0.000 0.984 131 T CA -0.008 62.107 62.100 0.025 0.000 0.972 131 T CB 0.803 69.686 68.868 0.025 0.000 1.039 131 T HN 0.754 nan 8.240 nan 0.000 0.530 132 N N 0.446 119.167 118.700 0.034 0.000 2.399 132 N HA 0.185 4.922 4.740 -0.005 0.000 0.250 132 N C -0.318 175.213 175.510 0.034 0.000 1.272 132 N CA -0.327 52.747 53.050 0.039 0.000 0.928 132 N CB 0.429 38.944 38.487 0.046 0.000 1.158 132 N HN 0.503 nan 8.380 nan 0.000 0.463 133 I N 1.166 121.757 120.570 0.034 0.000 2.359 133 I HA 0.227 4.394 4.170 -0.005 0.000 0.294 133 I C 0.221 176.358 176.117 0.032 0.000 0.987 133 I CA -0.062 61.254 61.300 0.028 0.000 1.225 133 I CB 1.072 39.087 38.000 0.024 0.000 1.366 133 I HN 0.492 nan 8.210 nan 0.000 0.466 134 Q N 4.551 124.368 119.800 0.028 0.000 2.295 134 Q HA 0.407 4.744 4.340 -0.005 0.000 0.268 134 Q C -0.947 175.061 176.000 0.014 0.000 1.010 134 Q CA -0.548 55.275 55.803 0.034 0.000 0.856 134 Q CB 2.416 31.189 28.738 0.058 0.000 1.349 134 Q HN 0.827 nan 8.270 nan 0.000 0.412 135 T N 0.297 114.854 114.554 0.005 0.000 2.927 135 T HA 0.491 4.838 4.350 -0.005 0.000 0.281 135 T C -2.049 172.626 174.700 -0.043 0.000 0.998 135 T CA -1.674 60.416 62.100 -0.016 0.000 1.019 135 T CB 1.169 70.029 68.868 -0.012 0.000 1.061 135 T HN 0.367 nan 8.240 nan 0.000 0.518 136 P HA -0.090 nan 4.420 nan 0.000 0.216 136 P C 1.714 178.954 177.300 -0.100 0.000 1.153 136 P CA 1.821 64.861 63.100 -0.099 0.000 0.858 136 P CB -0.354 31.292 31.700 -0.089 0.000 0.789 137 A N -0.533 122.249 122.820 -0.064 0.000 1.908 137 A HA -0.292 4.025 4.320 -0.005 0.000 0.218 137 A C 2.243 179.799 177.584 -0.046 0.000 1.181 137 A CA 1.829 53.835 52.037 -0.051 0.000 0.627 137 A CB -1.350 17.633 19.000 -0.028 0.000 0.818 137 A HN 0.225 nan 8.150 nan 0.000 0.445 138 Q N -1.577 118.207 119.800 -0.026 0.000 2.119 138 Q HA -0.091 4.246 4.340 -0.005 0.000 0.201 138 Q C 2.163 178.154 176.000 -0.014 0.000 0.972 138 Q CA 1.553 57.361 55.803 0.007 0.000 0.847 138 Q CB -0.201 28.561 28.738 0.040 0.000 0.903 138 Q HN 0.783 nan 8.270 nan 0.000 0.433 139 M N -0.097 119.439 119.600 -0.106 0.000 2.229 139 M HA -0.091 4.386 4.480 -0.005 0.000 0.264 139 M C 1.967 177.949 176.300 -0.529 0.000 1.063 139 M CA 1.290 56.376 55.300 -0.358 0.000 1.114 139 M CB 0.001 32.429 32.600 -0.288 0.000 1.387 139 M HN 0.225 nan 8.290 nan 0.000 0.420 140 A N 0.083 122.731 122.820 -0.286 0.000 2.024 140 A HA -0.214 4.103 4.320 -0.005 0.000 0.220 140 A C 1.946 179.416 177.584 -0.190 0.000 1.164 140 A CA 1.863 53.766 52.037 -0.223 0.000 0.643 140 A CB -0.570 18.346 19.000 -0.141 0.000 0.806 140 A HN 0.472 nan 8.150 nan 0.000 0.451 141 K N -0.911 119.407 120.400 -0.136 0.000 2.103 141 K HA -0.178 4.139 4.320 -0.005 0.000 0.207 141 K C 1.371 177.994 176.600 0.037 0.000 1.048 141 K CA 2.168 58.447 56.287 -0.013 0.000 0.930 141 K CB -0.351 32.188 32.500 0.065 0.000 0.716 141 K HN 0.828 nan 8.250 nan 0.000 0.444 142 Y N -4.669 115.631 120.300 0.000 0.000 2.432 142 Y HA 0.301 4.848 4.550 -0.005 0.000 0.252 142 Y C 1.818 177.701 175.900 -0.027 0.000 1.097 142 Y CA -0.291 57.831 58.100 0.037 0.000 1.250 142 Y CB -0.672 37.783 38.460 -0.008 0.000 1.245 142 Y HN 0.079 nan 8.280 nan 0.000 0.522 143 H N 1.775 120.400 119.070 -0.741 0.000 2.267 143 H HA -0.314 4.239 4.556 -0.005 0.000 0.291 143 H C 1.995 177.182 175.328 -0.236 0.000 1.094 143 H CA 2.751 58.515 56.048 -0.474 0.000 1.227 143 H CB -0.108 29.388 29.762 -0.444 0.000 1.351 143 H HN 0.636 nan 8.280 nan 0.000 0.483 144 Q N -0.087 119.463 119.800 -0.417 0.000 2.112 144 Q HA -0.184 4.153 4.340 -0.005 0.000 0.206 144 Q C 1.837 177.661 176.000 -0.294 0.000 0.987 144 Q CA 1.963 57.508 55.803 -0.430 0.000 0.858 144 Q CB -0.221 28.218 28.738 -0.498 0.000 0.905 144 Q HN 0.418 nan 8.270 nan 0.000 0.420 145 F N 0.420 120.356 119.950 -0.023 0.000 2.771 145 F HA 0.019 4.543 4.527 -0.005 0.000 0.299 145 F C 2.113 177.909 175.800 -0.007 0.000 1.177 145 F CA 0.859 58.866 58.000 0.011 0.000 1.450 145 F CB -0.170 38.873 39.000 0.070 0.000 1.114 145 F HN 0.167 nan 8.300 nan 0.000 0.587 146 S N -1.517 114.233 115.700 0.082 0.000 2.540 146 S HA 0.201 4.668 4.470 -0.005 0.000 0.218 146 S C 1.934 176.525 174.600 -0.015 0.000 0.977 146 S CA 0.259 58.485 58.200 0.042 0.000 0.918 146 S CB -0.256 62.986 63.200 0.070 0.000 0.806 146 S HN 0.244 nan 8.310 nan 0.000 0.496 147 G N 0.763 109.533 108.800 -0.049 0.000 3.124 147 G HA2 0.099 4.056 3.960 -0.005 0.000 0.212 147 G HA3 0.099 4.056 3.960 -0.005 0.000 0.212 147 G C 0.381 175.288 174.900 0.011 0.000 1.181 147 G CA -0.187 44.888 45.100 -0.042 0.000 0.803 147 G HN 0.591 nan 8.290 nan 0.000 0.529 148 C N 1.637 120.963 119.300 0.043 0.000 2.629 148 C HA 0.392 4.849 4.460 -0.005 0.000 0.410 148 C C 1.798 176.823 174.990 0.057 0.000 1.339 148 C CA -0.892 58.164 59.018 0.063 0.000 1.810 148 C CB -0.961 26.836 27.740 0.095 0.000 2.549 148 C HN 0.542 nan 8.230 nan 0.000 0.589 149 I N 2.852 123.447 120.570 0.042 0.000 3.891 149 I HA 0.294 4.461 4.170 -0.005 0.000 0.331 149 I C 0.474 176.598 176.117 0.011 0.000 1.406 149 I CA -0.087 61.226 61.300 0.022 0.000 1.139 149 I CB -0.681 37.318 38.000 -0.001 0.000 1.056 149 I HN 0.704 nan 8.210 nan 0.000 0.399 150 N N 1.338 120.082 118.700 0.073 0.000 2.721 150 N HA -0.230 4.507 4.740 -0.005 0.000 0.249 150 N C 1.221 176.579 175.510 -0.252 0.000 1.072 150 N CA 1.256 54.347 53.050 0.069 0.000 0.710 150 N CB -2.129 36.429 38.487 0.119 0.000 0.993 150 N HN 0.888 nan 8.380 nan 0.000 0.547 151 C N -2.992 116.214 119.300 -0.156 0.000 2.481 151 C HA 0.441 4.898 4.460 -0.005 0.000 0.275 151 C C 2.006 176.835 174.990 -0.269 0.000 1.419 151 C CA 0.719 59.617 59.018 -0.200 0.000 1.773 151 C CB -0.742 26.944 27.740 -0.090 0.000 1.862 151 C HN 0.921 nan 8.230 nan 0.000 0.530 152 G N 1.180 109.848 108.800 -0.220 0.000 2.162 152 G HA2 -0.266 3.691 3.960 -0.005 0.000 0.260 152 G HA3 -0.266 3.691 3.960 -0.005 0.000 0.260 152 G C 0.595 175.623 174.900 0.213 0.000 0.976 152 G CA 0.581 45.655 45.100 -0.043 0.000 0.655 152 G HN 0.613 nan 8.290 nan 0.000 0.533 153 L N 0.341 121.631 121.223 0.112 0.000 2.201 153 L HA -0.103 4.234 4.340 -0.005 0.000 0.212 153 L C 3.282 180.218 176.870 0.111 0.000 1.105 153 L CA 1.783 56.682 54.840 0.098 0.000 0.775 153 L CB -0.879 41.185 42.059 0.008 0.000 0.913 153 L HN 0.732 nan 8.230 nan 0.000 0.440 154 C N -2.437 116.943 119.300 0.133 0.000 2.432 154 C HA -0.121 4.336 4.460 -0.005 0.000 0.280 154 C C 2.473 177.487 174.990 0.040 0.000 1.353 154 C CA -0.265 58.784 59.018 0.051 0.000 1.766 154 C CB -1.458 26.289 27.740 0.011 0.000 1.924 154 C HN 0.401 nan 8.230 nan 0.000 0.509 155 Y N 2.094 122.426 120.300 0.053 0.000 2.373 155 Y HA 0.172 4.719 4.550 -0.004 0.000 0.293 155 Y C 2.794 178.757 175.900 0.105 0.000 1.129 155 Y CA 1.194 59.253 58.100 -0.068 0.000 1.226 155 Y CB -0.731 37.572 38.460 -0.261 0.000 1.000 155 Y HN 0.363 nan 8.280 nan 0.000 0.549 156 A N -0.541 122.455 122.820 0.293 0.000 2.016 156 A HA 0.127 4.444 4.320 -0.005 0.000 0.217 156 A C 2.310 180.021 177.584 0.212 0.000 1.162 156 A CA 1.216 53.398 52.037 0.241 0.000 0.662 156 A CB -0.772 18.373 19.000 0.242 0.000 0.812 156 A HN 0.323 nan 8.150 nan 0.000 0.450 157 A N -1.469 121.454 122.820 0.172 0.000 1.975 157 A HA 0.077 4.394 4.320 -0.005 0.000 0.215 157 A C 1.319 179.099 177.584 0.327 0.000 1.170 157 A CA 0.714 52.894 52.037 0.239 0.000 0.656 157 A CB -0.914 18.017 19.000 -0.116 0.000 0.821 157 A HN 0.558 nan 8.150 nan 0.000 0.449 158 C N 2.518 121.947 119.300 0.214 0.000 2.624 158 C HA 0.329 4.786 4.460 -0.005 0.000 0.397 158 C C -0.412 174.710 174.990 0.220 0.000 1.331 158 C CA -1.085 58.063 59.018 0.216 0.000 1.716 158 C CB 0.294 28.149 27.740 0.192 0.000 2.452 158 C HN 0.469 nan 8.230 nan 0.000 0.586 159 P HA -0.096 nan 4.420 nan 0.000 0.225 159 P C 1.120 178.463 177.300 0.070 0.000 1.156 159 P CA 1.248 64.405 63.100 0.095 0.000 0.787 159 P CB 0.161 31.895 31.700 0.056 0.000 0.802 160 Q N -0.940 118.913 119.800 0.088 0.000 2.123 160 Q HA -0.083 4.255 4.340 -0.005 0.000 0.199 160 Q C 1.961 178.038 176.000 0.128 0.000 0.966 160 Q CA 0.997 56.806 55.803 0.010 0.000 0.845 160 Q CB -1.128 27.515 28.738 -0.158 0.000 0.907 160 Q HN 0.286 nan 8.270 nan 0.000 0.439 161 F N 0.743 120.798 119.950 0.174 0.000 2.206 161 F HA 0.041 4.565 4.527 -0.005 0.000 0.298 161 F C 1.978 177.815 175.800 0.063 0.000 1.090 161 F CA 1.496 59.636 58.000 0.234 0.000 1.323 161 F CB -0.524 38.577 39.000 0.168 0.000 1.028 161 F HN 0.071 nan 8.300 nan 0.000 0.492 162 G N 0.417 109.141 108.800 -0.127 0.000 2.471 162 G HA2 -0.149 3.808 3.960 -0.005 0.000 0.219 162 G HA3 -0.149 3.808 3.960 -0.005 0.000 0.219 162 G C 1.632 176.412 174.900 -0.200 0.000 1.125 162 G CA 0.957 45.911 45.100 -0.243 0.000 0.775 162 G HN 0.449 nan 8.290 nan 0.000 0.548 163 L N -0.626 120.525 121.223 -0.121 0.000 2.463 163 L HA 0.246 4.583 4.340 -0.005 0.000 0.219 163 L C 0.667 177.476 176.870 -0.103 0.000 1.088 163 L CA 0.106 54.889 54.840 -0.096 0.000 0.849 163 L CB 0.308 42.331 42.059 -0.060 0.000 1.012 163 L HN 0.126 nan 8.230 nan 0.000 0.468 164 N N -0.123 118.515 118.700 -0.104 0.000 2.727 164 N HA 0.203 4.940 4.740 -0.005 0.000 0.252 164 N C -2.322 173.151 175.510 -0.062 0.000 1.283 164 N CA -1.764 51.254 53.050 -0.054 0.000 0.782 164 N CB 1.208 39.694 38.487 -0.003 0.000 1.199 164 N HN -0.236 nan 8.380 nan 0.000 0.520 165 P HA -0.006 nan 4.420 nan 0.000 0.236 165 P C 0.502 177.678 177.300 -0.206 0.000 1.172 165 P CA 0.809 63.662 63.100 -0.411 0.000 0.759 165 P CB 0.426 31.883 31.700 -0.405 0.000 0.843 166 E N -1.743 118.469 120.200 0.020 0.000 2.472 166 E HA 0.059 4.406 4.350 -0.005 0.000 0.196 166 E C 0.308 177.130 176.600 0.370 0.000 1.033 166 E CA -0.321 56.159 56.400 0.133 0.000 0.886 166 E CB -0.198 29.567 29.700 0.108 0.000 0.944 166 E HN 0.216 nan 8.360 nan 0.000 0.492 167 F N 2.658 122.762 119.950 0.257 0.000 2.578 167 F HA -0.016 4.508 4.527 -0.005 0.000 0.381 167 F C 1.546 177.578 175.800 0.387 0.000 1.069 167 F CA -0.719 57.443 58.000 0.270 0.000 1.231 167 F CB 0.284 39.435 39.000 0.253 0.000 1.086 167 F HN -0.094 nan 8.300 nan 0.000 0.564 168 I N 3.540 124.192 120.570 0.137 0.000 2.700 168 I HA 0.170 4.337 4.170 -0.005 0.000 0.261 168 I C 1.044 176.893 176.117 -0.447 0.000 1.219 168 I CA 0.653 61.890 61.300 -0.105 0.000 1.463 168 I CB -1.315 36.627 38.000 -0.097 0.000 1.092 168 I HN 0.860 nan 8.210 nan 0.000 0.452 169 G N 1.656 109.652 108.800 -1.340 0.000 2.758 169 G HA2 -0.178 3.779 3.960 -0.005 0.000 0.686 169 G HA3 -0.178 3.779 3.960 -0.005 0.000 0.686 169 G C -1.769 172.486 174.900 -1.075 0.000 1.389 169 G CA -0.309 43.774 45.100 -1.695 0.000 0.845 169 G HN 0.143 nan 8.290 nan 0.000 0.572 170 P HA -0.172 nan 4.420 nan 0.000 0.213 170 P C 2.161 179.296 177.300 -0.274 0.000 1.170 170 P CA 3.119 65.936 63.100 -0.471 0.000 0.902 170 P CB -0.246 31.229 31.700 -0.375 0.000 0.789 171 A N 0.574 123.331 122.820 -0.104 0.000 1.865 171 A HA -0.141 4.176 4.320 -0.005 0.000 0.217 171 A C 2.573 180.087 177.584 -0.116 0.000 1.191 171 A CA 2.796 54.846 52.037 0.022 0.000 0.623 171 A CB -1.697 17.450 19.000 0.244 0.000 0.826 171 A HN 0.248 nan 8.150 nan 0.000 0.444 172 A N -0.093 122.601 122.820 -0.209 0.000 1.883 172 A HA -0.146 4.171 4.320 -0.005 0.000 0.217 172 A C 2.141 179.610 177.584 -0.191 0.000 1.186 172 A CA 1.723 53.609 52.037 -0.252 0.000 0.624 172 A CB -0.718 18.096 19.000 -0.310 0.000 0.822 172 A HN 0.524 nan 8.150 nan 0.000 0.444 173 I N -0.539 119.897 120.570 -0.222 0.000 2.226 173 I HA -0.226 3.941 4.170 -0.005 0.000 0.245 173 I C 2.548 178.558 176.117 -0.179 0.000 1.100 173 I CA 1.715 62.896 61.300 -0.197 0.000 1.374 173 I CB -0.661 37.199 38.000 -0.233 0.000 1.057 173 I HN 0.249 nan 8.210 nan 0.000 0.413 174 T N 1.121 115.561 114.554 -0.189 0.000 2.759 174 T HA -0.178 4.169 4.350 -0.005 0.000 0.269 174 T C 1.864 176.522 174.700 -0.070 0.000 1.042 174 T CA 1.255 63.243 62.100 -0.187 0.000 1.140 174 T CB -0.281 68.518 68.868 -0.115 0.000 0.864 174 T HN 0.151 nan 8.240 nan 0.000 0.455 175 L N 1.157 122.359 121.223 -0.035 0.000 2.046 175 L HA 0.079 4.416 4.340 -0.005 0.000 0.208 175 L C 2.644 179.563 176.870 0.081 0.000 1.077 175 L CA 1.736 56.597 54.840 0.035 0.000 0.747 175 L CB -0.991 41.080 42.059 0.019 0.000 0.896 175 L HN 0.227 nan 8.230 nan 0.000 0.432 176 A N -1.418 121.410 122.820 0.013 0.000 1.883 176 A HA -0.332 3.985 4.320 -0.005 0.000 0.217 176 A C 2.292 179.902 177.584 0.043 0.000 1.186 176 A CA 1.976 54.022 52.037 0.015 0.000 0.624 176 A CB -1.081 17.891 19.000 -0.048 0.000 0.822 176 A HN 0.661 nan 8.150 nan 0.000 0.444 177 H N -0.238 118.760 119.070 -0.120 0.000 2.387 177 H HA -0.118 4.435 4.556 -0.005 0.000 0.299 177 H C 2.202 177.485 175.328 -0.075 0.000 1.099 177 H CA 1.896 57.853 56.048 -0.152 0.000 1.315 177 H CB -0.094 29.468 29.762 -0.334 0.000 1.380 177 H HN 0.366 nan 8.280 nan 0.000 0.513 178 R N -0.137 120.337 120.500 -0.044 0.000 2.127 178 R HA -0.175 4.162 4.340 -0.005 0.000 0.238 178 R C 1.254 177.341 176.300 -0.355 0.000 1.134 178 R CA 1.721 57.766 56.100 -0.092 0.000 0.975 178 R CB -0.702 29.565 30.300 -0.056 0.000 0.865 178 R HN 0.465 nan 8.270 nan 0.000 0.447 179 Y N 0.572 120.766 120.300 -0.176 0.000 2.397 179 Y HA 0.051 4.598 4.550 -0.005 0.000 0.292 179 Y C 2.206 177.976 175.900 -0.217 0.000 1.115 179 Y CA 0.950 58.915 58.100 -0.226 0.000 1.208 179 Y CB -0.155 38.185 38.460 -0.201 0.000 1.046 179 Y HN 0.121 nan 8.280 nan 0.000 0.552 180 N N 0.243 118.913 118.700 -0.050 0.000 2.166 180 N HA -0.148 4.589 4.740 -0.005 0.000 0.186 180 N C 1.222 176.652 175.510 -0.134 0.000 1.019 180 N CA 1.276 54.276 53.050 -0.082 0.000 0.856 180 N CB -0.209 38.241 38.487 -0.062 0.000 0.993 180 N HN 0.373 nan 8.380 nan 0.000 0.426 181 E N 0.545 120.621 120.200 -0.206 0.000 2.502 181 E HA -0.020 4.327 4.350 -0.005 0.000 0.194 181 E C -0.282 176.289 176.600 -0.047 0.000 1.062 181 E CA 0.081 56.403 56.400 -0.131 0.000 0.867 181 E CB -0.073 29.535 29.700 -0.152 0.000 0.888 181 E HN 0.265 nan 8.360 nan 0.000 0.510 182 D N 0.928 121.196 120.400 -0.220 0.000 2.313 182 D HA 0.011 4.648 4.640 -0.005 0.000 0.239 182 D C 1.135 177.338 176.300 -0.161 0.000 1.142 182 D CA -0.085 53.725 54.000 -0.317 0.000 0.847 182 D CB 1.053 41.447 40.800 -0.678 0.000 1.082 182 D HN -0.113 nan 8.370 nan 0.000 0.480 183 S N 3.849 119.523 115.700 -0.043 0.000 2.488 183 S HA -0.212 4.255 4.470 -0.005 0.000 0.246 183 S C 1.414 175.938 174.600 -0.126 0.000 0.992 183 S CA 0.825 58.994 58.200 -0.051 0.000 0.963 183 S CB -0.102 63.112 63.200 0.023 0.000 0.754 183 S HN 0.547 nan 8.310 nan 0.000 0.519 184 R N 0.767 121.180 120.500 -0.146 0.000 2.300 184 R HA 0.309 4.646 4.340 -0.005 0.000 0.199 184 R C 0.118 176.245 176.300 -0.288 0.000 0.920 184 R CA 0.443 56.461 56.100 -0.136 0.000 1.046 184 R CB -0.013 30.265 30.300 -0.038 0.000 0.984 184 R HN 0.550 nan 8.270 nan 0.000 0.493 185 D N -0.496 119.687 120.400 -0.362 0.000 2.229 185 D HA 0.102 4.739 4.640 -0.005 0.000 0.249 185 D C -0.552 175.383 176.300 -0.609 0.000 1.027 185 D CA -0.477 53.337 54.000 -0.310 0.000 0.923 185 D CB 0.769 41.512 40.800 -0.096 0.000 1.174 185 D HN 0.097 nan 8.370 nan 0.000 0.443 186 H N 1.174 120.251 119.070 0.013 0.000 2.716 186 H HA 0.427 4.980 4.556 -0.005 0.000 0.230 186 H C 0.166 175.493 175.328 -0.002 0.000 1.401 186 H CA -0.566 55.486 56.048 0.007 0.000 1.168 186 H CB 1.519 31.288 29.762 0.011 0.000 1.935 186 H HN 0.404 nan 8.280 nan 0.000 0.538 187 G N 0.423 109.241 108.800 0.029 0.000 4.683 187 G HA2 -0.012 3.945 3.960 -0.005 0.000 0.273 187 G HA3 -0.012 3.945 3.960 -0.005 0.000 0.273 187 G C 0.997 175.880 174.900 -0.029 0.000 1.065 187 G CA -0.388 44.712 45.100 -0.000 0.000 0.837 187 G HN 0.258 nan 8.290 nan 0.000 0.526 188 K N 1.525 121.920 120.400 -0.008 0.000 2.097 188 K HA -0.107 4.210 4.320 -0.005 0.000 0.206 188 K C 2.429 179.026 176.600 -0.004 0.000 1.049 188 K CA 1.529 57.810 56.287 -0.009 0.000 0.933 188 K CB 0.006 32.510 32.500 0.007 0.000 0.717 188 K HN 0.412 nan 8.250 nan 0.000 0.442 189 K N -0.154 120.250 120.400 0.007 0.000 2.283 189 K HA -0.081 4.236 4.320 -0.005 0.000 0.202 189 K C 1.002 177.599 176.600 -0.004 0.000 1.048 189 K CA 0.981 57.273 56.287 0.009 0.000 0.948 189 K CB 0.124 32.633 32.500 0.016 0.000 0.742 189 K HN 0.100 nan 8.250 nan 0.000 0.458 190 E N 1.308 121.496 120.200 -0.021 0.000 2.427 190 E HA -0.043 4.304 4.350 -0.005 0.000 0.196 190 E C 1.587 178.152 176.600 -0.058 0.000 1.028 190 E CA 0.556 56.933 56.400 -0.037 0.000 0.864 190 E CB 0.146 29.812 29.700 -0.057 0.000 0.813 190 E HN 0.477 nan 8.360 nan 0.000 0.514 191 R N -0.507 119.959 120.500 -0.056 0.000 2.250 191 R HA 0.220 4.557 4.340 -0.005 0.000 0.194 191 R C 2.059 178.344 176.300 -0.025 0.000 0.927 191 R CA -0.085 55.978 56.100 -0.062 0.000 1.052 191 R CB -0.041 30.212 30.300 -0.079 0.000 1.055 191 R HN 0.048 nan 8.270 nan 0.000 0.537 192 M N 1.442 121.041 119.600 -0.002 0.000 2.106 192 M HA -0.119 4.358 4.480 -0.005 0.000 0.259 192 M C 2.440 178.767 176.300 0.044 0.000 1.068 192 M CA 1.788 57.104 55.300 0.027 0.000 1.100 192 M CB -1.210 31.416 32.600 0.044 0.000 1.351 192 M HN 0.172 nan 8.290 nan 0.000 0.404 193 A N -0.143 122.698 122.820 0.036 0.000 1.892 193 A HA -0.217 4.100 4.320 -0.005 0.000 0.218 193 A C 2.172 179.790 177.584 0.057 0.000 1.188 193 A CA 1.593 53.660 52.037 0.049 0.000 0.631 193 A CB -0.628 18.393 19.000 0.034 0.000 0.822 193 A HN 0.538 nan 8.150 nan 0.000 0.447 194 Q N -0.504 119.315 119.800 0.030 0.000 2.119 194 Q HA -0.039 4.298 4.340 -0.005 0.000 0.201 194 Q C 2.128 178.150 176.000 0.037 0.000 0.972 194 Q CA 1.189 57.011 55.803 0.030 0.000 0.847 194 Q CB -0.379 28.356 28.738 -0.005 0.000 0.903 194 Q HN 0.747 nan 8.270 nan 0.000 0.433 195 L N 0.931 122.164 121.223 0.016 0.000 2.291 195 L HA -0.102 4.235 4.340 -0.005 0.000 0.214 195 L C 1.510 178.406 176.870 0.043 0.000 1.120 195 L CA 0.513 55.346 54.840 -0.012 0.000 0.799 195 L CB -0.265 41.766 42.059 -0.046 0.000 0.925 195 L HN 0.143 nan 8.230 nan 0.000 0.446 196 N N -0.787 117.996 118.700 0.139 0.000 2.422 196 N HA -0.027 4.710 4.740 -0.005 0.000 0.181 196 N C 1.052 176.763 175.510 0.335 0.000 1.080 196 N CA 0.190 53.417 53.050 0.295 0.000 0.893 196 N CB 0.112 38.755 38.487 0.259 0.000 0.973 196 N HN 0.150 nan 8.380 nan 0.000 0.456 197 S N 0.522 116.353 115.700 0.220 0.000 2.580 197 S HA -0.073 4.394 4.470 -0.005 0.000 0.261 197 S C 1.378 176.139 174.600 0.267 0.000 1.366 197 S CA -0.078 58.243 58.200 0.200 0.000 0.996 197 S CB 1.146 64.434 63.200 0.146 0.000 0.902 197 S HN 0.118 nan 8.310 nan 0.000 0.566 198 Q N 1.160 121.082 119.800 0.204 0.000 2.230 198 Q HA 0.103 4.440 4.340 -0.005 0.000 0.202 198 Q C 1.203 177.311 176.000 0.179 0.000 0.963 198 Q CA 1.588 57.507 55.803 0.193 0.000 0.866 198 Q CB -0.186 28.618 28.738 0.111 0.000 0.931 198 Q HN 0.708 nan 8.270 nan 0.000 0.452 199 N N -0.140 118.673 118.700 0.188 0.000 2.398 199 N HA 0.079 4.816 4.740 -0.005 0.000 0.188 199 N C 0.363 176.076 175.510 0.337 0.000 1.122 199 N CA 0.715 53.916 53.050 0.252 0.000 0.866 199 N CB 0.310 38.934 38.487 0.228 0.000 0.970 199 N HN 0.301 nan 8.380 nan 0.000 0.462 200 G N 0.072 109.015 108.800 0.239 0.000 2.829 200 G HA2 0.167 4.124 3.960 -0.005 0.000 0.173 200 G HA3 0.167 4.124 3.960 -0.005 0.000 0.173 200 G C 1.412 176.393 174.900 0.136 0.000 1.476 200 G CA 0.303 45.504 45.100 0.168 0.000 1.072 200 G HN 0.031 nan 8.290 nan 0.000 0.577 201 V N -2.779 117.055 119.914 -0.134 0.000 2.380 201 V HA -0.183 3.934 4.120 -0.005 0.000 0.251 201 V C 2.216 178.050 176.094 -0.434 0.000 1.063 201 V CA 1.925 64.014 62.300 -0.352 0.000 1.055 201 V CB -1.210 30.199 31.823 -0.689 0.000 0.657 201 V HN 0.628 nan 8.190 nan 0.000 0.455 202 W N 0.323 121.621 121.300 -0.004 0.000 2.848 202 W HA 0.120 4.778 4.660 -0.005 0.000 0.241 202 W C 2.660 179.106 176.519 -0.123 0.000 1.289 202 W CA 0.715 58.029 57.345 -0.052 0.000 1.396 202 W CB -0.330 29.111 29.460 -0.032 0.000 1.138 202 W HN 0.225 nan 8.180 nan 0.000 0.677 203 S N -0.800 114.841 115.700 -0.099 0.000 2.575 203 S HA 0.017 4.485 4.470 -0.005 0.000 0.215 203 S C 0.581 174.832 174.600 -0.581 0.000 0.966 203 S CA -0.365 57.610 58.200 -0.375 0.000 0.911 203 S CB -0.343 62.487 63.200 -0.618 0.000 0.780 203 S HN 0.181 nan 8.310 nan 0.000 0.514 204 C N 2.986 122.056 119.300 -0.383 0.000 2.347 204 C HA 0.619 5.076 4.460 -0.005 0.000 0.353 204 C C 1.638 176.582 174.990 -0.077 0.000 1.273 204 C CA -0.094 58.776 59.018 -0.245 0.000 1.861 204 C CB 0.083 27.744 27.740 -0.133 0.000 2.420 204 C HN 0.561 nan 8.230 nan 0.000 0.542 205 T N 2.471 117.012 114.554 -0.023 0.000 3.214 205 T HA 0.213 4.560 4.350 -0.005 0.000 0.264 205 T C 0.607 175.415 174.700 0.181 0.000 1.012 205 T CA -0.257 61.880 62.100 0.063 0.000 0.901 205 T CB -0.717 68.170 68.868 0.030 0.000 1.070 205 T HN 1.091 nan 8.240 nan 0.000 0.561 206 F N 0.871 120.812 119.950 -0.015 0.000 3.027 206 F HA -0.308 4.216 4.527 -0.005 0.000 0.276 206 F C 0.682 176.493 175.800 0.018 0.000 0.967 206 F CA -0.496 57.505 58.000 0.001 0.000 0.929 206 F CB -1.381 37.618 39.000 -0.001 0.000 0.873 206 F HN 0.141 nan 8.300 nan 0.000 0.787 207 V N 0.550 120.640 119.914 0.293 0.000 2.490 207 V HA -0.214 3.903 4.120 -0.005 0.000 0.250 207 V C 2.161 178.418 176.094 0.271 0.000 1.061 207 V CA 2.258 64.680 62.300 0.202 0.000 1.064 207 V CB -0.839 31.073 31.823 0.147 0.000 0.670 207 V HN 1.108 nan 8.190 nan 0.000 0.461 208 G N -1.656 107.375 108.800 0.384 0.000 2.168 208 G HA2 -0.410 3.547 3.960 -0.005 0.000 0.263 208 G HA3 -0.410 3.547 3.960 -0.005 0.000 0.263 208 G C 0.665 175.746 174.900 0.301 0.000 0.977 208 G CA 0.688 46.021 45.100 0.388 0.000 0.659 208 G HN 0.492 nan 8.290 nan 0.000 0.533 209 Y N 1.128 121.497 120.300 0.114 0.000 2.314 209 Y HA -0.075 4.473 4.550 -0.005 0.000 0.293 209 Y C 3.031 178.974 175.900 0.073 0.000 1.129 209 Y CA 1.528 59.679 58.100 0.085 0.000 1.201 209 Y CB -0.814 37.690 38.460 0.073 0.000 0.999 209 Y HN 0.780 nan 8.280 nan 0.000 0.541 210 C N -1.666 117.660 119.300 0.043 0.000 2.376 210 C HA -0.216 4.241 4.460 -0.005 0.000 0.275 210 C C 2.817 177.770 174.990 -0.061 0.000 1.200 210 C CA 1.364 60.349 59.018 -0.055 0.000 1.756 210 C CB -1.548 26.171 27.740 -0.035 0.000 2.050 210 C HN 0.480 nan 8.230 nan 0.000 0.460 211 S N 0.467 116.174 115.700 0.012 0.000 2.383 211 S HA -0.164 4.303 4.470 -0.005 0.000 0.229 211 S C 2.025 176.634 174.600 0.015 0.000 1.030 211 S CA 1.551 59.772 58.200 0.036 0.000 1.002 211 S CB -0.512 62.748 63.200 0.099 0.000 0.829 211 S HN 0.639 nan 8.310 nan 0.000 0.467 212 E N 0.738 120.947 120.200 0.016 0.000 2.153 212 E HA -0.109 4.238 4.350 -0.005 0.000 0.194 212 E C 2.008 178.548 176.600 -0.100 0.000 0.988 212 E CA 1.332 57.738 56.400 0.010 0.000 0.811 212 E CB -0.051 29.718 29.700 0.115 0.000 0.746 212 E HN 0.576 nan 8.360 nan 0.000 0.466 213 V N -2.038 117.742 119.914 -0.224 0.000 3.644 213 V HA 0.176 4.293 4.120 -0.005 0.000 0.267 213 V C 1.328 177.327 176.094 -0.158 0.000 1.277 213 V CA -0.456 61.714 62.300 -0.217 0.000 1.096 213 V CB -0.635 30.992 31.823 -0.326 0.000 0.828 213 V HN 0.061 nan 8.190 nan 0.000 0.446 214 C N 5.097 124.311 119.300 -0.143 0.000 2.519 214 C HA 0.194 4.651 4.460 -0.005 0.000 0.402 214 C C 0.382 175.222 174.990 -0.251 0.000 1.475 214 C CA -0.097 58.835 59.018 -0.143 0.000 1.504 214 C CB 0.315 27.991 27.740 -0.107 0.000 2.454 214 C HN 0.559 nan 8.230 nan 0.000 0.615 215 P HA -0.065 nan 4.420 nan 0.000 0.226 215 P C 0.674 177.827 177.300 -0.246 0.000 1.153 215 P CA 1.371 64.355 63.100 -0.193 0.000 0.777 215 P CB 0.060 31.709 31.700 -0.084 0.000 0.794 216 K N -1.063 119.221 120.400 -0.193 0.000 2.373 216 K HA 0.076 4.393 4.320 -0.005 0.000 0.202 216 K C -0.218 176.374 176.600 -0.013 0.000 1.025 216 K CA -0.298 55.947 56.287 -0.070 0.000 1.115 216 K CB -0.523 31.968 32.500 -0.015 0.000 0.858 216 K HN 0.255 nan 8.250 nan 0.000 0.525 217 H N -0.743 118.334 119.070 0.013 0.000 2.604 217 H HA -0.123 4.430 4.556 -0.005 0.000 0.321 217 H C 1.043 176.376 175.328 0.009 0.000 1.132 217 H CA 0.276 56.331 56.048 0.012 0.000 1.129 217 H CB -2.256 27.509 29.762 0.005 0.000 1.526 217 H HN -0.068 nan 8.280 nan 0.000 0.415 218 V N -0.259 119.701 119.914 0.078 0.000 2.788 218 V HA -0.116 4.001 4.120 -0.005 0.000 0.251 218 V C 1.407 177.618 176.094 0.195 0.000 1.068 218 V CA 1.323 63.691 62.300 0.112 0.000 1.090 218 V CB -0.112 31.782 31.823 0.118 0.000 0.710 218 V HN 0.901 nan 8.190 nan 0.000 0.467 219 D N -0.513 119.979 120.400 0.154 0.000 2.760 219 D HA -0.135 4.502 4.640 -0.005 0.000 0.244 219 D C -1.063 175.341 176.300 0.174 0.000 1.123 219 D CA 0.814 54.916 54.000 0.170 0.000 0.719 219 D CB -0.347 40.572 40.800 0.198 0.000 1.045 219 D HN 0.330 nan 8.370 nan 0.000 0.426 220 P HA -0.214 nan 4.420 nan 0.000 0.218 220 P C 1.433 178.648 177.300 -0.142 0.000 1.148 220 P CA 1.879 64.955 63.100 -0.040 0.000 0.822 220 P CB -0.038 31.627 31.700 -0.059 0.000 0.784 221 A N 1.018 123.767 122.820 -0.118 0.000 1.892 221 A HA -0.158 4.159 4.320 -0.005 0.000 0.218 221 A C 2.583 179.942 177.584 -0.375 0.000 1.188 221 A CA 2.610 54.474 52.037 -0.288 0.000 0.631 221 A CB -1.632 17.253 19.000 -0.192 0.000 0.822 221 A HN 0.264 nan 8.150 nan 0.000 0.447 222 A N -0.338 122.402 122.820 -0.134 0.000 1.933 222 A HA 0.137 4.454 4.320 -0.005 0.000 0.218 222 A C 2.504 179.952 177.584 -0.227 0.000 1.175 222 A CA 2.186 54.186 52.037 -0.061 0.000 0.628 222 A CB -1.005 18.109 19.000 0.191 0.000 0.814 222 A HN 1.125 nan 8.150 nan 0.000 0.444 223 A N 0.086 122.667 122.820 -0.399 0.000 1.877 223 A HA -0.100 4.217 4.320 -0.005 0.000 0.216 223 A C 2.124 179.260 177.584 -0.747 0.000 1.186 223 A CA 1.563 53.075 52.037 -0.875 0.000 0.620 223 A CB -0.615 17.796 19.000 -0.981 0.000 0.822 223 A HN 0.515 nan 8.150 nan 0.000 0.443 224 I N -0.738 119.517 120.570 -0.525 0.000 2.179 224 I HA -0.271 3.896 4.170 -0.005 0.000 0.242 224 I C 2.731 178.566 176.117 -0.469 0.000 1.088 224 I CA 1.217 62.239 61.300 -0.465 0.000 1.357 224 I CB -0.474 37.299 38.000 -0.378 0.000 1.051 224 I HN 0.301 nan 8.210 nan 0.000 0.409 225 Q N 0.701 120.227 119.800 -0.457 0.000 2.096 225 Q HA -0.260 4.077 4.340 -0.005 0.000 0.204 225 Q C 2.169 178.012 176.000 -0.262 0.000 0.982 225 Q CA 1.748 57.355 55.803 -0.327 0.000 0.850 225 Q CB -0.472 28.132 28.738 -0.223 0.000 0.901 225 Q HN 0.606 nan 8.270 nan 0.000 0.422 226 Q N -0.842 118.772 119.800 -0.311 0.000 2.170 226 Q HA -0.094 4.243 4.340 -0.005 0.000 0.203 226 Q C 2.023 177.847 176.000 -0.293 0.000 0.976 226 Q CA 1.210 56.860 55.803 -0.255 0.000 0.858 226 Q CB -0.278 28.285 28.738 -0.292 0.000 0.907 226 Q HN 0.501 nan 8.270 nan 0.000 0.433 227 G N 1.208 109.729 108.800 -0.465 0.000 2.402 227 G HA2 -0.241 3.716 3.960 -0.005 0.000 0.216 227 G HA3 -0.241 3.716 3.960 -0.005 0.000 0.216 227 G C 1.238 175.967 174.900 -0.284 0.000 1.162 227 G CA 0.514 45.411 45.100 -0.339 0.000 0.777 227 G HN 0.183 nan 8.290 nan 0.000 0.539 228 K N 0.020 120.182 120.400 -0.396 0.000 2.074 228 K HA -0.083 4.234 4.320 -0.005 0.000 0.209 228 K C 2.556 179.108 176.600 -0.080 0.000 1.048 228 K CA 1.292 57.304 56.287 -0.460 0.000 0.926 228 K CB -0.415 31.801 32.500 -0.474 0.000 0.713 228 K HN 0.229 nan 8.250 nan 0.000 0.444 229 V N 1.254 121.141 119.914 -0.045 0.000 2.407 229 V HA -0.223 3.894 4.120 -0.005 0.000 0.248 229 V C 2.129 178.267 176.094 0.074 0.000 1.055 229 V CA 1.824 64.152 62.300 0.045 0.000 1.049 229 V CB -0.377 31.467 31.823 0.035 0.000 0.662 229 V HN 0.288 nan 8.190 nan 0.000 0.455 230 E N -0.258 119.969 120.200 0.045 0.000 2.112 230 E HA -0.124 4.223 4.350 -0.005 0.000 0.190 230 E C 2.475 179.141 176.600 0.110 0.000 0.979 230 E CA 1.228 57.672 56.400 0.075 0.000 0.814 230 E CB -0.366 29.376 29.700 0.070 0.000 0.762 230 E HN 0.457 nan 8.360 nan 0.000 0.460 231 S N -0.663 115.102 115.700 0.108 0.000 2.370 231 S HA -0.161 4.306 4.470 -0.005 0.000 0.226 231 S C 2.017 176.817 174.600 0.333 0.000 1.033 231 S CA 1.715 60.050 58.200 0.225 0.000 1.011 231 S CB -0.318 63.027 63.200 0.241 0.000 0.852 231 S HN 0.255 nan 8.310 nan 0.000 0.457 232 S N 1.230 117.129 115.700 0.333 0.000 2.383 232 S HA -0.018 4.449 4.470 -0.005 0.000 0.227 232 S C 1.824 176.556 174.600 0.220 0.000 1.026 232 S CA 1.038 59.401 58.200 0.270 0.000 0.981 232 S CB -0.268 63.061 63.200 0.216 0.000 0.818 232 S HN 0.559 nan 8.310 nan 0.000 0.472 233 K N 0.865 121.368 120.400 0.172 0.000 2.147 233 K HA -0.113 4.204 4.320 -0.005 0.000 0.205 233 K C 1.779 178.469 176.600 0.151 0.000 1.049 233 K CA 1.378 57.749 56.287 0.140 0.000 0.936 233 K CB -0.188 32.375 32.500 0.105 0.000 0.722 233 K HN 0.233 nan 8.250 nan 0.000 0.446 234 D N 0.347 120.850 120.400 0.171 0.000 2.144 234 D HA -0.147 4.490 4.640 -0.005 0.000 0.200 234 D C 1.555 177.955 176.300 0.167 0.000 0.978 234 D CA 0.731 54.819 54.000 0.147 0.000 0.833 234 D CB -0.012 40.875 40.800 0.144 0.000 0.961 234 D HN 0.132 nan 8.370 nan 0.000 0.470 235 F N -0.059 119.935 119.950 0.073 0.000 2.186 235 F HA -0.099 4.424 4.527 -0.005 0.000 0.299 235 F C 1.871 177.687 175.800 0.028 0.000 1.090 235 F CA 0.678 58.706 58.000 0.046 0.000 1.307 235 F CB -0.060 38.962 39.000 0.037 0.000 1.019 235 F HN 0.002 nan 8.300 nan 0.000 0.489 236 L N 0.737 122.152 121.223 0.321 0.000 1.988 236 L HA -0.176 4.161 4.340 -0.005 0.000 0.207 236 L C 2.239 179.143 176.870 0.057 0.000 1.071 236 L CA 1.748 56.705 54.840 0.195 0.000 0.744 236 L CB -0.915 41.242 42.059 0.163 0.000 0.893 236 L HN 0.189 nan 8.230 nan 0.000 0.433 237 I N -0.683 119.920 120.570 0.056 0.000 2.185 237 I HA -0.391 3.776 4.170 -0.005 0.000 0.246 237 I C 2.495 178.596 176.117 -0.025 0.000 1.088 237 I CA 1.424 62.736 61.300 0.021 0.000 1.347 237 I CB -0.615 37.406 38.000 0.034 0.000 1.041 237 I HN 0.344 nan 8.210 nan 0.000 0.415 238 A N 0.074 122.853 122.820 -0.069 0.000 1.898 238 A HA -0.168 4.149 4.320 -0.005 0.000 0.216 238 A C 2.361 179.845 177.584 -0.167 0.000 1.181 238 A CA 2.204 54.165 52.037 -0.127 0.000 0.620 238 A CB -0.987 17.905 19.000 -0.180 0.000 0.819 238 A HN 0.379 nan 8.150 nan 0.000 0.442 239 T N 0.453 114.872 114.554 -0.224 0.000 2.833 239 T HA -0.038 4.309 4.350 -0.005 0.000 0.269 239 T C 1.418 176.071 174.700 -0.078 0.000 1.054 239 T CA 1.288 63.278 62.100 -0.183 0.000 1.135 239 T CB -0.300 68.478 68.868 -0.151 0.000 0.869 239 T HN 0.355 nan 8.240 nan 0.000 0.466 240 L N 1.005 122.201 121.223 -0.044 0.000 2.612 240 L HA 0.176 4.513 4.340 -0.005 0.000 0.230 240 L C 0.963 177.820 176.870 -0.021 0.000 1.140 240 L CA 0.231 55.060 54.840 -0.019 0.000 0.896 240 L CB -0.232 41.828 42.059 0.002 0.000 1.065 240 L HN 0.271 nan 8.230 nan 0.000 0.447 241 K N 0.296 120.676 120.400 -0.034 0.000 2.385 241 K HA 0.279 4.596 4.320 -0.005 0.000 0.229 241 K C -1.928 174.655 176.600 -0.028 0.000 1.089 241 K CA -1.323 54.948 56.287 -0.026 0.000 1.060 241 K CB 0.585 33.070 32.500 -0.025 0.000 1.698 241 K HN -0.138 nan 8.250 nan 0.000 0.469 242 P HA -0.093 nan 4.420 nan 0.000 0.237 242 P C -0.283 177.007 177.300 -0.016 0.000 1.178 242 P CA 0.110 63.198 63.100 -0.021 0.000 0.766 242 P CB 0.194 31.886 31.700 -0.015 0.000 0.876 243 R N 0.000 120.492 120.500 -0.014 0.000 2.786 243 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 243 R CA 0.000 56.094 56.100 -0.011 0.000 0.921 243 R CB 0.000 30.295 30.300 -0.009 0.000 0.687 243 R HN 0.000 nan 8.270 nan 0.000 0.535