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 1zkd_1_B DATA FIRST_RESID 2 DATA SEQUENCE IDQTALATEI KRLIKAAGPX PVWRYXELCL GHPEHGYYVT XXXXXXXXXF DATA SEQUENCE TTSPEISQXF GELLGLWSAS VWKAADEPQT LRLIEIGPGR GTXXADALRA DATA SEQUENCE LRVLPILYQS LSVHLVEINP VLRQKQQTLL AGIRNIHWHD SFEDVPEGPA DATA SEQUENCE VILANEYFDV LPIHQAIKRE TGWHERVIEI GASGELVFGV AADPIPGFEA DATA SEQUENCE LLPPLARLSP PGAVFEWRPD TEILKIASRV RDQGGAALII DYGHLRSDVG DATA SEQUENCE DTFQAIASHS YADPLQHPGR ADLTAHVDFD ALGRAAESIG ARAHGPVTQG DATA SEQUENCE AFLKRLGIET RALSLXAKAT PQVSEDIAGA LQRLTGEGRG AXGSXFKVIG DATA SEQUENCE VSDPKIETLV ALSDD 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.078 176.117 -0.066 0.000 1.063 2 I CA 0.000 61.273 61.300 -0.046 0.000 1.566 2 I CB 0.000 37.975 38.000 -0.041 0.000 1.214 3 D N 2.498 122.853 120.400 -0.075 0.000 2.455 3 D HA 0.024 4.664 4.640 -0.000 0.000 0.241 3 D C 0.974 177.197 176.300 -0.129 0.000 1.138 3 D CA 0.355 54.293 54.000 -0.103 0.000 0.877 3 D CB 1.208 41.947 40.800 -0.101 0.000 1.187 3 D HN 0.397 nan 8.370 nan 0.000 0.451 4 Q N 0.409 120.089 119.800 -0.199 0.000 2.135 4 Q HA -0.088 4.252 4.340 -0.000 0.000 0.204 4 Q C 0.805 176.679 176.000 -0.210 0.000 0.981 4 Q CA 1.121 56.730 55.803 -0.322 0.000 0.856 4 Q CB 0.128 28.460 28.738 -0.676 0.000 0.902 4 Q HN 0.691 nan 8.270 nan 0.000 0.425 5 T N -6.020 108.437 114.554 -0.163 0.000 2.787 5 T HA 0.621 4.971 4.350 -0.000 0.000 0.297 5 T C 0.427 175.026 174.700 -0.168 0.000 1.221 5 T CA -0.435 61.598 62.100 -0.112 0.000 1.006 5 T CB 1.251 70.076 68.868 -0.071 0.000 1.328 5 T HN -0.065 nan 8.240 nan 0.000 0.509 6 A N 0.138 122.816 122.820 -0.236 0.000 1.930 6 A HA 0.125 4.444 4.320 -0.000 0.000 0.217 6 A C 2.090 179.377 177.584 -0.495 0.000 1.175 6 A CA 1.459 53.253 52.037 -0.406 0.000 0.627 6 A CB -0.956 17.653 19.000 -0.651 0.000 0.815 6 A HN 0.816 nan 8.150 nan 0.000 0.443 7 L N -0.161 120.791 121.223 -0.452 0.000 2.093 7 L HA -0.030 4.310 4.340 -0.000 0.000 0.208 7 L C 2.636 179.371 176.870 -0.225 0.000 1.085 7 L CA 2.027 56.660 54.840 -0.344 0.000 0.755 7 L CB -0.818 41.116 42.059 -0.207 0.000 0.904 7 L HN 0.337 nan 8.230 nan 0.000 0.435 8 A N -1.428 121.289 122.820 -0.172 0.000 1.908 8 A HA -0.242 4.077 4.320 -0.000 0.000 0.218 8 A C 2.267 179.779 177.584 -0.118 0.000 1.181 8 A CA 2.466 54.433 52.037 -0.117 0.000 0.627 8 A CB -1.266 17.661 19.000 -0.122 0.000 0.818 8 A HN 0.520 nan 8.150 nan 0.000 0.445 9 T N -0.517 113.951 114.554 -0.143 0.000 2.708 9 T HA -0.147 4.203 4.350 -0.000 0.000 0.266 9 T C 1.911 176.545 174.700 -0.110 0.000 1.037 9 T CA 1.742 63.771 62.100 -0.118 0.000 1.146 9 T CB -0.270 68.525 68.868 -0.122 0.000 0.865 9 T HN 0.671 nan 8.240 nan 0.000 0.435 10 E N 1.172 121.285 120.200 -0.146 0.000 2.085 10 E HA -0.086 4.264 4.350 -0.000 0.000 0.194 10 E C 1.966 178.507 176.600 -0.098 0.000 0.994 10 E CA 1.134 57.460 56.400 -0.123 0.000 0.801 10 E CB -0.593 28.995 29.700 -0.186 0.000 0.743 10 E HN 0.554 nan 8.360 nan 0.000 0.453 11 I N 0.325 120.833 120.570 -0.103 0.000 2.286 11 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 11 I C 2.198 178.283 176.117 -0.053 0.000 1.115 11 I CA 0.949 62.211 61.300 -0.063 0.000 1.392 11 I CB -0.302 37.688 38.000 -0.017 0.000 1.065 11 I HN 0.059 nan 8.210 nan 0.000 0.418 12 K N 0.693 121.056 120.400 -0.061 0.000 2.009 12 K HA -0.208 4.112 4.320 -0.000 0.000 0.210 12 K C 2.120 178.691 176.600 -0.048 0.000 1.049 12 K CA 1.371 57.623 56.287 -0.057 0.000 0.929 12 K CB -0.608 31.856 32.500 -0.061 0.000 0.714 12 K HN 0.302 nan 8.250 nan 0.000 0.440 13 R N 1.090 121.562 120.500 -0.046 0.000 2.080 13 R HA -0.091 4.249 4.340 -0.000 0.000 0.236 13 R C 2.511 178.793 176.300 -0.030 0.000 1.137 13 R CA 1.285 57.365 56.100 -0.034 0.000 0.943 13 R CB -0.364 29.918 30.300 -0.030 0.000 0.846 13 R HN 0.088 nan 8.270 nan 0.000 0.431 14 L N 0.407 121.610 121.223 -0.034 0.000 2.079 14 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 14 L C 2.440 179.290 176.870 -0.035 0.000 1.081 14 L CA 1.208 56.030 54.840 -0.031 0.000 0.752 14 L CB -0.328 41.709 42.059 -0.037 0.000 0.896 14 L HN 0.307 nan 8.230 nan 0.000 0.433 15 I N -0.469 120.076 120.570 -0.042 0.000 2.286 15 I HA -0.247 3.922 4.170 -0.000 0.000 0.245 15 I C 2.477 178.574 176.117 -0.034 0.000 1.104 15 I CA 1.253 62.526 61.300 -0.044 0.000 1.397 15 I CB -0.218 37.750 38.000 -0.054 0.000 1.072 15 I HN 0.190 nan 8.210 nan 0.000 0.417 16 K N 0.792 121.173 120.400 -0.031 0.000 2.148 16 K HA -0.090 4.230 4.320 -0.000 0.000 0.204 16 K C 2.125 178.715 176.600 -0.017 0.000 1.050 16 K CA 1.394 57.666 56.287 -0.025 0.000 0.942 16 K CB -0.098 32.387 32.500 -0.024 0.000 0.724 16 K HN 0.305 nan 8.250 nan 0.000 0.446 17 A N 0.674 123.484 122.820 -0.016 0.000 1.943 17 A HA 0.128 4.448 4.320 -0.000 0.000 0.213 17 A C 2.035 179.615 177.584 -0.006 0.000 1.181 17 A CA 1.290 53.321 52.037 -0.009 0.000 0.653 17 A CB -0.013 18.983 19.000 -0.007 0.000 0.833 17 A HN 0.264 nan 8.150 nan 0.000 0.451 18 A N -1.923 120.890 122.820 -0.011 0.000 2.324 18 A HA 0.533 4.853 4.320 -0.000 0.000 0.220 18 A C 1.219 178.798 177.584 -0.009 0.000 1.209 18 A CA 1.085 53.117 52.037 -0.007 0.000 0.918 18 A CB -0.312 18.682 19.000 -0.010 0.000 0.959 18 A HN 2.049 nan 8.150 nan 0.000 0.507 19 G N -0.634 108.156 108.800 -0.016 0.000 2.566 19 G HA2 0.060 4.019 3.960 -0.000 0.000 0.599 19 G HA3 0.060 4.019 3.960 -0.000 0.000 0.599 19 G C -2.888 171.995 174.900 -0.030 0.000 1.292 19 G CA -0.534 44.556 45.100 -0.016 0.000 0.922 19 G HN 0.220 nan 8.290 nan 0.000 0.514 23 V N 0.938 120.705 119.914 -0.246 0.000 2.324 23 V HA -0.226 3.894 4.120 -0.000 0.000 0.250 23 V C 2.130 178.040 176.094 -0.307 0.000 1.060 23 V CA 2.508 64.674 62.300 -0.224 0.000 1.042 23 V CB -0.746 30.960 31.823 -0.194 0.000 0.650 23 V HN 0.838 nan 8.190 nan 0.000 0.450 24 W N 1.193 122.246 121.300 -0.412 0.000 2.363 24 W HA -0.238 4.422 4.660 -0.000 0.000 0.296 24 W C 2.318 178.682 176.519 -0.260 0.000 1.212 24 W CA 1.471 58.526 57.345 -0.483 0.000 1.260 24 W CB -0.995 27.846 29.460 -1.033 0.000 1.131 24 W HN 0.172 nan 8.180 nan 0.000 0.530 25 R N 0.905 120.713 120.500 -1.153 0.000 2.092 25 R HA -0.107 4.233 4.340 -0.000 0.000 0.231 25 R C 1.294 177.378 176.300 -0.359 0.000 1.119 25 R CA 1.012 56.520 56.100 -0.987 0.000 0.970 25 R CB -1.628 27.884 30.300 -1.312 0.000 0.864 25 R HN 0.292 nan 8.270 nan 0.000 0.440 29 L N 1.306 122.495 121.223 -0.057 0.000 2.056 29 L HA -0.092 4.247 4.340 -0.000 0.000 0.207 29 L C 2.437 179.268 176.870 -0.065 0.000 1.078 29 L CA 1.416 56.234 54.840 -0.037 0.000 0.749 29 L CB -0.318 41.679 42.059 -0.103 0.000 0.901 29 L HN 0.395 nan 8.230 nan 0.000 0.433 30 C N -0.234 118.932 119.300 -0.223 0.000 2.411 30 C HA -0.151 4.309 4.460 -0.000 0.000 0.279 30 C C 2.666 177.632 174.990 -0.040 0.000 1.288 30 C CA 0.716 59.607 59.018 -0.211 0.000 1.764 30 C CB -0.737 26.773 27.740 -0.384 0.000 1.974 30 C HN 0.428 nan 8.230 nan 0.000 0.498 31 L N -0.556 120.676 121.223 0.016 0.000 2.221 31 L HA 0.162 4.502 4.340 -0.000 0.000 0.202 31 L C 2.389 179.400 176.870 0.235 0.000 1.074 31 L CA 1.561 56.476 54.840 0.124 0.000 0.795 31 L CB -0.634 41.549 42.059 0.206 0.000 0.960 31 L HN 0.409 nan 8.230 nan 0.000 0.458 32 G N -2.520 106.393 108.800 0.188 0.000 3.453 32 G HA2 -0.008 3.951 3.960 -0.000 0.000 0.263 32 G HA3 -0.008 3.951 3.960 -0.000 0.000 0.263 32 G C -0.073 174.906 174.900 0.130 0.000 1.060 32 G CA -0.338 44.867 45.100 0.175 0.000 0.793 32 G HN 0.201 nan 8.290 nan 0.000 0.532 33 H N 1.639 120.742 119.070 0.054 0.000 3.070 33 H HA 0.155 4.711 4.556 -0.000 0.000 0.313 33 H C -1.145 174.191 175.328 0.014 0.000 0.997 33 H CA -0.972 55.099 56.048 0.038 0.000 1.438 33 H CB 1.398 31.196 29.762 0.060 0.000 1.455 33 H HN -0.036 nan 8.280 nan 0.000 0.575 34 P HA -0.228 nan 4.420 nan 0.000 0.218 34 P C 0.530 177.687 177.300 -0.238 0.000 1.154 34 P CA 1.711 64.633 63.100 -0.296 0.000 0.872 34 P CB 0.380 31.876 31.700 -0.340 0.000 0.790 35 E N -3.568 116.445 120.200 -0.313 0.000 2.485 35 E HA 0.061 4.411 4.350 -0.000 0.000 0.213 35 E C 1.009 177.417 176.600 -0.319 0.000 0.923 35 E CA 0.512 56.725 56.400 -0.311 0.000 1.054 35 E CB 0.042 29.467 29.700 -0.458 0.000 1.077 35 E HN 0.484 nan 8.360 nan 0.000 0.509 36 H N -0.462 118.817 119.070 0.349 0.000 3.058 36 H HA 0.294 4.850 4.556 -0.000 0.000 0.266 36 H C 0.945 176.354 175.328 0.135 0.000 1.135 36 H CA 0.253 56.417 56.048 0.193 0.000 1.174 36 H CB 0.721 30.533 29.762 0.084 0.000 1.581 36 H HN -0.017 nan 8.280 nan 0.000 0.553 37 G N -0.139 108.808 108.800 0.245 0.000 2.716 37 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.251 37 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.251 37 G C 0.628 175.597 174.900 0.116 0.000 1.224 37 G CA -0.168 45.039 45.100 0.177 0.000 0.891 37 G HN 0.293 nan 8.290 nan 0.000 0.561 38 Y N -0.343 119.917 120.300 -0.066 0.000 2.206 38 Y HA -0.033 4.517 4.550 -0.000 0.000 0.292 38 Y C 2.367 178.151 175.900 -0.194 0.000 1.123 38 Y CA 1.465 59.452 58.100 -0.190 0.000 1.142 38 Y CB -0.266 37.967 38.460 -0.378 0.000 1.006 38 Y HN 0.446 nan 8.280 nan 0.000 0.518 39 Y N -0.708 119.584 120.300 -0.013 0.000 2.639 39 Y HA -0.043 4.507 4.550 -0.000 0.000 0.297 39 Y C 1.953 177.789 175.900 -0.107 0.000 1.151 39 Y CA 0.870 58.908 58.100 -0.103 0.000 1.335 39 Y CB -0.251 38.229 38.460 0.034 0.000 0.994 39 Y HN 0.035 nan 8.280 nan 0.000 0.548 40 V N -2.348 117.583 119.914 0.028 0.000 3.645 40 V HA 0.059 4.179 4.120 -0.000 0.000 0.275 40 V C 0.756 176.823 176.094 -0.044 0.000 1.356 40 V CA 0.534 62.835 62.300 0.002 0.000 1.051 40 V CB -0.406 31.425 31.823 0.013 0.000 0.828 40 V HN 0.364 nan 8.190 nan 0.000 0.441 52 T N -3.096 111.516 114.554 0.096 0.000 3.069 52 T HA 0.148 4.498 4.350 -0.000 0.000 0.252 52 T C 0.939 175.629 174.700 -0.018 0.000 1.053 52 T CA 0.625 62.745 62.100 0.033 0.000 0.964 52 T CB -0.361 68.519 68.868 0.020 0.000 1.005 52 T HN 0.169 nan 8.240 nan 0.000 0.532 53 T N 0.017 114.562 114.554 -0.015 0.000 2.898 53 T HA 0.329 4.679 4.350 -0.000 0.000 0.301 53 T C 1.386 175.966 174.700 -0.200 0.000 1.049 53 T CA -0.245 61.805 62.100 -0.083 0.000 1.095 53 T CB 1.224 70.075 68.868 -0.029 0.000 0.976 53 T HN 0.048 nan 8.240 nan 0.000 0.539 54 S N 2.668 118.103 115.700 -0.441 0.000 2.359 54 S HA -0.054 4.416 4.470 -0.000 0.000 0.224 54 S C -0.371 173.972 174.600 -0.429 0.000 1.035 54 S CA 1.437 59.226 58.200 -0.685 0.000 1.018 54 S CB -1.140 61.078 63.200 -1.636 0.000 0.876 54 S HN 0.801 nan 8.310 nan 0.000 0.448 55 P HA -0.059 nan 4.420 nan 0.000 0.220 55 P C 0.894 178.238 177.300 0.072 0.000 1.148 55 P CA 1.045 64.182 63.100 0.061 0.000 0.803 55 P CB 0.033 31.840 31.700 0.177 0.000 0.782 56 E N -0.402 119.830 120.200 0.053 0.000 2.299 56 E HA 0.046 4.396 4.350 -0.000 0.000 0.193 56 E C 2.184 178.840 176.600 0.094 0.000 0.998 56 E CA 0.340 56.822 56.400 0.136 0.000 0.851 56 E CB -0.399 29.445 29.700 0.240 0.000 0.795 56 E HN 0.392 nan 8.360 nan 0.000 0.492 57 I N -0.137 120.447 120.570 0.022 0.000 2.406 57 I HA -0.090 4.080 4.170 -0.000 0.000 0.249 57 I C 1.068 177.195 176.117 0.016 0.000 1.122 57 I CA 0.492 61.793 61.300 0.001 0.000 1.431 57 I CB 0.331 38.297 38.000 -0.056 0.000 1.087 57 I HN -0.137 nan 8.210 nan 0.000 0.424 58 S N -0.364 115.357 115.700 0.036 0.000 2.535 58 S HA 0.258 4.727 4.470 -0.000 0.000 0.272 58 S C -0.680 173.984 174.600 0.107 0.000 1.149 58 S CA -0.950 57.288 58.200 0.064 0.000 0.888 58 S CB 1.248 64.485 63.200 0.061 0.000 1.110 58 S HN 0.284 nan 8.310 nan 0.000 0.463 62 G N 0.840 109.758 108.800 0.197 0.000 2.422 62 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.218 62 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.218 62 G C 1.223 176.142 174.900 0.032 0.000 1.146 62 G CA 1.271 46.429 45.100 0.097 0.000 0.769 62 G HN 0.510 nan 8.290 nan 0.000 0.547 63 E N 0.160 120.385 120.200 0.041 0.000 2.051 63 E HA -0.069 4.281 4.350 -0.000 0.000 0.192 63 E C 2.558 179.160 176.600 0.004 0.000 0.991 63 E CA 0.716 57.131 56.400 0.025 0.000 0.799 63 E CB -0.245 29.471 29.700 0.027 0.000 0.748 63 E HN 0.390 nan 8.360 nan 0.000 0.449 64 L N 0.770 121.975 121.223 -0.029 0.000 2.093 64 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 64 L C 2.428 179.284 176.870 -0.023 0.000 1.085 64 L CA 0.759 55.569 54.840 -0.050 0.000 0.755 64 L CB -0.329 41.667 42.059 -0.104 0.000 0.904 64 L HN 0.176 nan 8.230 nan 0.000 0.435 65 L N -0.663 120.514 121.223 -0.076 0.000 2.217 65 L HA -0.059 4.281 4.340 -0.000 0.000 0.211 65 L C 2.628 179.590 176.870 0.153 0.000 1.107 65 L CA 1.007 55.863 54.840 0.028 0.000 0.783 65 L CB -1.065 40.924 42.059 -0.117 0.000 0.919 65 L HN 0.308 nan 8.230 nan 0.000 0.442 66 G N 0.442 109.291 108.800 0.081 0.000 2.402 66 G HA2 -0.178 3.781 3.960 -0.000 0.000 0.216 66 G HA3 -0.178 3.781 3.960 -0.000 0.000 0.216 66 G C 1.611 176.562 174.900 0.086 0.000 1.162 66 G CA 0.346 45.495 45.100 0.083 0.000 0.777 66 G HN 0.218 nan 8.290 nan 0.000 0.539 67 L N -1.363 119.907 121.223 0.078 0.000 2.156 67 L HA 0.046 4.385 4.340 -0.000 0.000 0.208 67 L C 2.564 179.498 176.870 0.106 0.000 1.095 67 L CA 0.730 55.609 54.840 0.066 0.000 0.770 67 L CB -0.336 41.746 42.059 0.039 0.000 0.914 67 L HN 0.431 nan 8.230 nan 0.000 0.439 68 W N 0.996 122.283 121.300 -0.022 0.000 2.388 68 W HA -0.166 4.494 4.660 -0.000 0.000 0.294 68 W C 2.621 179.168 176.519 0.046 0.000 1.212 68 W CA 1.569 58.916 57.345 0.004 0.000 1.271 68 W CB -0.109 29.370 29.460 0.033 0.000 1.126 68 W HN -0.051 nan 8.180 nan 0.000 0.535 69 S N 0.541 116.335 115.700 0.158 0.000 2.383 69 S HA -0.222 4.248 4.470 -0.000 0.000 0.229 69 S C 2.000 176.564 174.600 -0.060 0.000 1.030 69 S CA 1.503 59.708 58.200 0.007 0.000 1.002 69 S CB -0.939 62.328 63.200 0.111 0.000 0.829 69 S HN 0.409 nan 8.310 nan 0.000 0.467 70 A N 1.738 124.550 122.820 -0.014 0.000 1.933 70 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 70 A C 2.368 179.992 177.584 0.067 0.000 1.175 70 A CA 1.923 53.990 52.037 0.051 0.000 0.628 70 A CB -0.945 18.078 19.000 0.039 0.000 0.814 70 A HN 0.630 nan 8.150 nan 0.000 0.444 71 S N -0.403 115.238 115.700 -0.098 0.000 2.383 71 S HA -0.110 4.360 4.470 -0.000 0.000 0.227 71 S C 1.734 176.191 174.600 -0.239 0.000 1.026 71 S CA 1.438 59.539 58.200 -0.165 0.000 0.981 71 S CB -0.818 62.233 63.200 -0.249 0.000 0.818 71 S HN 0.241 nan 8.310 nan 0.000 0.472 72 V N 0.235 119.917 119.914 -0.388 0.000 2.427 72 V HA -0.087 4.033 4.120 -0.000 0.000 0.248 72 V C 2.156 178.189 176.094 -0.102 0.000 1.051 72 V CA 1.703 63.790 62.300 -0.355 0.000 1.048 72 V CB -1.092 30.426 31.823 -0.508 0.000 0.666 72 V HN 0.753 nan 8.190 nan 0.000 0.456 73 W N 1.533 122.717 121.300 -0.194 0.000 2.338 73 W HA -0.206 4.454 4.660 -0.000 0.000 0.304 73 W C 2.384 178.843 176.519 -0.100 0.000 1.212 73 W CA 1.910 59.185 57.345 -0.117 0.000 1.264 73 W CB -0.169 29.239 29.460 -0.086 0.000 1.142 73 W HN 0.110 nan 8.180 nan 0.000 0.512 74 K N -0.382 119.944 120.400 -0.123 0.000 2.097 74 K HA -0.069 4.250 4.320 -0.000 0.000 0.205 74 K C 2.247 178.700 176.600 -0.244 0.000 1.050 74 K CA 1.347 57.459 56.287 -0.293 0.000 0.938 74 K CB -0.617 31.802 32.500 -0.136 0.000 0.718 74 K HN 0.158 nan 8.250 nan 0.000 0.442 75 A N 1.256 123.970 122.820 -0.176 0.000 2.015 75 A HA -0.032 4.288 4.320 -0.000 0.000 0.219 75 A C 2.025 179.524 177.584 -0.142 0.000 1.163 75 A CA 1.574 53.522 52.037 -0.147 0.000 0.646 75 A CB -0.313 18.600 19.000 -0.145 0.000 0.806 75 A HN 0.297 nan 8.150 nan 0.000 0.448 76 A N -1.127 121.596 122.820 -0.162 0.000 2.370 76 A HA 0.391 4.711 4.320 -0.000 0.000 0.238 76 A C 0.583 178.054 177.584 -0.189 0.000 1.289 76 A CA 0.793 52.749 52.037 -0.134 0.000 0.885 76 A CB -0.489 18.462 19.000 -0.082 0.000 0.961 76 A HN 0.545 nan 8.150 nan 0.000 0.499 77 D N 0.306 120.555 120.400 -0.252 0.000 2.835 77 D HA -0.192 4.448 4.640 -0.000 0.000 0.230 77 D C -0.259 175.789 176.300 -0.421 0.000 1.130 77 D CA 1.209 55.041 54.000 -0.281 0.000 0.738 77 D CB -2.250 38.446 40.800 -0.173 0.000 1.090 77 D HN 0.710 nan 8.370 nan 0.000 0.433 78 E N -1.867 117.865 120.200 -0.781 0.000 2.246 78 E HA -0.204 4.146 4.350 -0.000 0.000 0.173 78 E C -2.056 174.263 176.600 -0.467 0.000 1.532 78 E CA 0.719 56.310 56.400 -1.347 0.000 0.672 78 E CB -0.833 28.062 29.700 -1.341 0.000 1.078 78 E HN 0.482 nan 8.360 nan 0.000 0.338 79 P HA -0.119 nan 4.420 nan 0.000 0.268 79 P C 0.312 177.777 177.300 0.275 0.000 1.205 79 P CA 0.375 63.523 63.100 0.081 0.000 0.771 79 P CB 0.744 32.498 31.700 0.091 0.000 0.858 80 Q N 0.447 120.342 119.800 0.157 0.000 2.291 80 Q HA -0.029 4.311 4.340 -0.000 0.000 0.206 80 Q C 0.116 176.189 176.000 0.122 0.000 0.976 80 Q CA 1.151 57.047 55.803 0.155 0.000 0.875 80 Q CB -0.130 28.657 28.738 0.082 0.000 0.927 80 Q HN 0.492 nan 8.270 nan 0.000 0.450 81 T N 0.973 115.590 114.554 0.106 0.000 2.890 81 T HA 0.455 4.805 4.350 -0.000 0.000 0.295 81 T C -1.487 173.260 174.700 0.078 0.000 0.993 81 T CA -0.536 61.599 62.100 0.059 0.000 0.979 81 T CB 1.360 70.244 68.868 0.026 0.000 0.967 81 T HN -0.036 nan 8.240 nan 0.000 0.441 82 L N 4.442 125.696 121.223 0.053 0.000 2.319 82 L HA 0.590 4.930 4.340 -0.000 0.000 0.281 82 L C -0.369 176.518 176.870 0.029 0.000 1.005 82 L CA -0.588 54.291 54.840 0.065 0.000 0.828 82 L CB 0.839 42.938 42.059 0.067 0.000 1.227 82 L HN 0.390 nan 8.230 nan 0.000 0.415 83 R N 4.616 125.149 120.500 0.054 0.000 2.347 83 R HA 0.358 4.698 4.340 -0.000 0.000 0.304 83 R C -0.947 175.409 176.300 0.093 0.000 1.072 83 R CA -0.645 55.518 56.100 0.105 0.000 0.980 83 R CB 0.942 31.270 30.300 0.045 0.000 0.986 83 R HN 0.516 nan 8.270 nan 0.000 0.448 84 L N 5.642 126.920 121.223 0.091 0.000 2.313 84 L HA 0.430 4.770 4.340 -0.000 0.000 0.273 84 L C -0.634 176.293 176.870 0.094 0.000 1.028 84 L CA -0.210 54.668 54.840 0.064 0.000 0.871 84 L CB 0.515 42.574 42.059 0.001 0.000 1.242 84 L HN 0.500 nan 8.230 nan 0.000 0.434 85 I N 3.683 124.327 120.570 0.123 0.000 2.359 85 I HA 0.408 4.578 4.170 -0.000 0.000 0.294 85 I C -0.094 176.098 176.117 0.126 0.000 0.987 85 I CA -0.480 60.904 61.300 0.140 0.000 1.225 85 I CB 1.696 39.790 38.000 0.156 0.000 1.366 85 I HN 0.557 nan 8.210 nan 0.000 0.466 86 E N 7.245 127.508 120.200 0.105 0.000 2.199 86 E HA 0.495 4.845 4.350 -0.000 0.000 0.265 86 E C -1.282 175.353 176.600 0.059 0.000 0.882 86 E CA -0.665 55.785 56.400 0.084 0.000 0.759 86 E CB 1.537 31.286 29.700 0.082 0.000 1.148 86 E HN 0.528 nan 8.360 nan 0.000 0.412 87 I N 4.184 124.743 120.570 -0.017 0.000 2.304 87 I HA 0.363 4.533 4.170 -0.000 0.000 0.291 87 I C 0.667 176.748 176.117 -0.060 0.000 1.018 87 I CA -0.152 61.061 61.300 -0.144 0.000 1.260 87 I CB 1.225 38.898 38.000 -0.544 0.000 1.390 87 I HN 0.905 nan 8.210 nan 0.000 0.475 88 G N 7.814 116.626 108.800 0.020 0.000 2.470 88 G HA2 -0.132 3.827 3.960 -0.000 0.000 0.286 88 G HA3 -0.132 3.827 3.960 -0.000 0.000 0.286 88 G C -1.480 173.476 174.900 0.094 0.000 1.115 88 G CA -0.637 44.508 45.100 0.074 0.000 1.122 88 G HN 0.599 nan 8.290 nan 0.000 0.522 89 P HA 0.074 nan 4.420 nan 0.000 0.239 89 P C 1.887 179.257 177.300 0.116 0.000 1.184 89 P CA 1.470 64.644 63.100 0.123 0.000 0.760 89 P CB -0.045 31.743 31.700 0.145 0.000 0.884 90 G N 2.426 111.281 108.800 0.093 0.000 2.672 90 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.332 90 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.332 90 G C 1.180 176.121 174.900 0.067 0.000 1.213 90 G CA 0.690 45.830 45.100 0.067 0.000 0.980 90 G HN 0.345 nan 8.290 nan 0.000 0.548 91 R N 1.821 122.358 120.500 0.063 0.000 2.280 91 R HA 0.380 4.719 4.340 -0.000 0.000 0.195 91 R C 2.030 178.396 176.300 0.110 0.000 0.935 91 R CA 1.065 57.207 56.100 0.070 0.000 1.033 91 R CB 0.202 30.537 30.300 0.058 0.000 0.964 91 R HN 1.872 nan 8.270 nan 0.000 0.489 92 G N 0.897 109.774 108.800 0.129 0.000 2.175 92 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.244 92 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.244 92 G C 0.438 175.416 174.900 0.130 0.000 0.982 92 G CA 0.302 45.492 45.100 0.150 0.000 0.641 92 G HN 0.299 nan 8.290 nan 0.000 0.527 97 D N 1.157 121.607 120.400 0.084 0.000 2.149 97 D HA 0.070 4.709 4.640 -0.000 0.000 0.201 97 D C 2.130 178.469 176.300 0.065 0.000 0.972 97 D CA 1.535 55.580 54.000 0.075 0.000 0.835 97 D CB -0.283 40.574 40.800 0.094 0.000 0.966 97 D HN 0.521 nan 8.370 nan 0.000 0.476 98 A N 0.983 123.847 122.820 0.074 0.000 1.877 98 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 98 A C 2.131 179.757 177.584 0.071 0.000 1.186 98 A CA 0.979 53.056 52.037 0.066 0.000 0.620 98 A CB -0.628 18.416 19.000 0.073 0.000 0.822 98 A HN 0.121 nan 8.150 nan 0.000 0.443 99 L N -0.394 120.882 121.223 0.090 0.000 2.083 99 L HA -0.072 4.267 4.340 -0.000 0.000 0.209 99 L C 2.499 179.420 176.870 0.085 0.000 1.083 99 L CA 2.019 56.949 54.840 0.151 0.000 0.752 99 L CB -0.955 41.206 42.059 0.170 0.000 0.899 99 L HN 0.508 nan 8.230 nan 0.000 0.433 100 R N -0.695 119.825 120.500 0.033 0.000 2.096 100 R HA -0.142 4.197 4.340 -0.000 0.000 0.235 100 R C 2.164 178.434 176.300 -0.049 0.000 1.127 100 R CA 1.353 57.437 56.100 -0.026 0.000 0.968 100 R CB -0.122 30.177 30.300 -0.003 0.000 0.861 100 R HN 0.340 nan 8.270 nan 0.000 0.440 101 A N 0.610 123.423 122.820 -0.011 0.000 1.929 101 A HA -0.057 4.262 4.320 -0.000 0.000 0.216 101 A C 2.090 179.656 177.584 -0.030 0.000 1.176 101 A CA 0.902 52.929 52.037 -0.016 0.000 0.628 101 A CB -0.349 18.655 19.000 0.007 0.000 0.816 101 A HN 0.331 nan 8.150 nan 0.000 0.444 102 L N -1.306 119.915 121.223 -0.002 0.000 2.217 102 L HA -0.065 4.275 4.340 -0.000 0.000 0.211 102 L C 2.599 179.429 176.870 -0.066 0.000 1.107 102 L CA 1.060 55.913 54.840 0.021 0.000 0.783 102 L CB -0.322 41.810 42.059 0.121 0.000 0.919 102 L HN 0.357 nan 8.230 nan 0.000 0.442 103 R N -0.076 120.248 120.500 -0.292 0.000 2.159 103 R HA -0.134 4.206 4.340 -0.000 0.000 0.237 103 R C 1.924 178.019 176.300 -0.341 0.000 1.131 103 R CA 0.957 56.641 56.100 -0.695 0.000 0.982 103 R CB -0.182 29.730 30.300 -0.646 0.000 0.868 103 R HN 0.157 nan 8.270 nan 0.000 0.453 104 V N 0.737 120.542 119.914 -0.183 0.000 3.078 104 V HA -0.088 4.031 4.120 -0.000 0.000 0.265 104 V C 0.721 176.769 176.094 -0.076 0.000 1.122 104 V CA 1.048 63.283 62.300 -0.109 0.000 1.141 104 V CB -0.384 31.398 31.823 -0.069 0.000 0.735 104 V HN 0.204 nan 8.190 nan 0.000 0.498 105 L N 1.930 123.108 121.223 -0.074 0.000 2.435 105 L HA 0.303 4.643 4.340 -0.000 0.000 0.253 105 L C -1.081 175.771 176.870 -0.030 0.000 1.087 105 L CA -1.449 53.365 54.840 -0.043 0.000 0.950 105 L CB 1.079 43.110 42.059 -0.047 0.000 1.304 105 L HN 0.036 nan 8.230 nan 0.000 0.453 106 P HA -0.252 nan 4.420 nan 0.000 0.217 106 P C 1.634 178.951 177.300 0.028 0.000 1.162 106 P CA 1.591 64.703 63.100 0.019 0.000 0.901 106 P CB 0.428 32.133 31.700 0.008 0.000 0.793 107 I N -0.795 119.780 120.570 0.007 0.000 2.127 107 I HA -0.206 3.964 4.170 -0.000 0.000 0.241 107 I C 2.631 178.680 176.117 -0.114 0.000 1.075 107 I CA 1.273 62.577 61.300 0.007 0.000 1.334 107 I CB -1.777 36.276 38.000 0.088 0.000 1.040 107 I HN -0.010 nan 8.210 nan 0.000 0.405 108 L N 0.193 121.231 121.223 -0.307 0.000 2.056 108 L HA -0.230 4.110 4.340 -0.000 0.000 0.207 108 L C 2.558 179.198 176.870 -0.383 0.000 1.078 108 L CA 1.700 56.112 54.840 -0.713 0.000 0.749 108 L CB -1.242 40.241 42.059 -0.959 0.000 0.901 108 L HN 0.177 nan 8.230 nan 0.000 0.433 109 Y N 0.189 120.319 120.300 -0.284 0.000 2.207 109 Y HA -0.242 4.308 4.550 -0.000 0.000 0.287 109 Y C 2.384 178.195 175.900 -0.147 0.000 1.156 109 Y CA 1.932 59.918 58.100 -0.189 0.000 1.182 109 Y CB -0.072 38.313 38.460 -0.126 0.000 0.979 109 Y HN 0.375 nan 8.280 nan 0.000 0.521 110 Q N -1.083 118.657 119.800 -0.100 0.000 2.432 110 Q HA -0.008 4.332 4.340 -0.000 0.000 0.205 110 Q C 1.923 177.838 176.000 -0.142 0.000 0.945 110 Q CA 1.016 56.748 55.803 -0.117 0.000 0.924 110 Q CB 0.042 28.768 28.738 -0.019 0.000 1.016 110 Q HN 0.399 nan 8.270 nan 0.000 0.503 111 S N 0.239 115.832 115.700 -0.178 0.000 2.558 111 S HA 0.157 4.627 4.470 -0.000 0.000 0.217 111 S C 0.859 175.358 174.600 -0.167 0.000 0.975 111 S CA -0.080 58.039 58.200 -0.134 0.000 0.912 111 S CB 0.212 63.338 63.200 -0.124 0.000 0.776 111 S HN 0.226 nan 8.310 nan 0.000 0.526 112 L N 1.506 122.574 121.223 -0.257 0.000 2.395 112 L HA 0.455 4.795 4.340 -0.000 0.000 0.269 112 L C 0.370 177.116 176.870 -0.207 0.000 1.133 112 L CA -0.294 54.397 54.840 -0.247 0.000 0.812 112 L CB 1.089 42.942 42.059 -0.344 0.000 1.125 112 L HN 0.002 nan 8.230 nan 0.000 0.452 113 S N 1.825 117.430 115.700 -0.157 0.000 2.789 113 S HA 0.449 4.919 4.470 -0.000 0.000 0.286 113 S C -0.713 173.696 174.600 -0.317 0.000 1.153 113 S CA -0.617 57.471 58.200 -0.187 0.000 1.084 113 S CB 0.988 64.162 63.200 -0.043 0.000 1.036 113 S HN 0.263 nan 8.310 nan 0.000 0.484 114 V N 6.608 126.288 119.914 -0.391 0.000 2.530 114 V HA 0.457 4.577 4.120 -0.000 0.000 0.282 114 V C -0.211 175.498 176.094 -0.642 0.000 1.048 114 V CA -0.241 61.831 62.300 -0.381 0.000 0.997 114 V CB 0.821 32.473 31.823 -0.286 0.000 0.987 114 V HN 0.801 nan 8.190 nan 0.000 0.477 115 H N 5.334 124.360 119.070 -0.073 0.000 3.013 115 H HA 0.452 5.008 4.556 -0.000 0.000 0.326 115 H C -0.934 174.386 175.328 -0.013 0.000 0.973 115 H CA -0.473 55.572 56.048 -0.005 0.000 1.369 115 H CB 1.642 31.436 29.762 0.054 0.000 1.598 115 H HN 0.446 nan 8.280 nan 0.000 0.518 116 L N 3.118 124.319 121.223 -0.036 0.000 2.295 116 L HA 0.394 4.733 4.340 -0.000 0.000 0.285 116 L C 0.191 177.173 176.870 0.188 0.000 1.035 116 L CA -1.148 53.705 54.840 0.022 0.000 0.806 116 L CB 1.962 43.954 42.059 -0.111 0.000 1.214 116 L HN 0.205 nan 8.230 nan 0.000 0.426 117 V N 2.474 122.502 119.914 0.189 0.000 2.333 117 V HA 0.331 4.451 4.120 -0.000 0.000 0.274 117 V C -0.279 175.917 176.094 0.170 0.000 1.028 117 V CA -0.324 62.098 62.300 0.202 0.000 0.851 117 V CB 1.180 33.099 31.823 0.161 0.000 1.000 117 V HN 0.691 nan 8.190 nan 0.000 0.456 118 E N 3.872 124.188 120.200 0.194 0.000 2.281 118 E HA 0.419 4.769 4.350 -0.000 0.000 0.266 118 E C 0.373 177.040 176.600 0.113 0.000 0.893 118 E CA -0.540 55.950 56.400 0.151 0.000 0.798 118 E CB 1.531 31.349 29.700 0.198 0.000 1.245 118 E HN 0.556 nan 8.360 nan 0.000 0.410 119 I N 1.177 121.791 120.570 0.073 0.000 2.480 119 I HA 0.247 4.416 4.170 -0.000 0.000 0.251 119 I C 0.814 176.948 176.117 0.030 0.000 1.124 119 I CA -0.081 61.251 61.300 0.053 0.000 1.444 119 I CB -0.136 37.889 38.000 0.042 0.000 1.098 119 I HN 0.277 nan 8.210 nan 0.000 0.428 120 N N 2.599 121.310 118.700 0.019 0.000 2.492 120 N HA 0.120 4.860 4.740 -0.000 0.000 0.260 120 N C -1.486 174.017 175.510 -0.011 0.000 1.215 120 N CA -1.373 51.679 53.050 0.004 0.000 0.923 120 N CB 0.937 39.425 38.487 0.002 0.000 1.092 120 N HN 0.030 nan 8.380 nan 0.000 0.448 121 P HA -0.096 nan 4.420 nan 0.000 0.215 121 P C 1.301 178.556 177.300 -0.074 0.000 1.160 121 P CA 0.666 63.734 63.100 -0.053 0.000 0.869 121 P CB 0.120 31.793 31.700 -0.046 0.000 0.782 122 V N -0.127 119.753 119.914 -0.056 0.000 2.490 122 V HA -0.168 3.951 4.120 -0.000 0.000 0.250 122 V C 2.485 178.544 176.094 -0.059 0.000 1.061 122 V CA 1.388 63.653 62.300 -0.059 0.000 1.064 122 V CB -1.305 30.493 31.823 -0.042 0.000 0.670 122 V HN -0.083 nan 8.190 nan 0.000 0.461 123 L N 0.480 121.679 121.223 -0.041 0.000 2.093 123 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 123 L C 2.583 179.430 176.870 -0.038 0.000 1.085 123 L CA 2.276 57.102 54.840 -0.022 0.000 0.755 123 L CB -0.866 41.194 42.059 0.002 0.000 0.904 123 L HN 0.324 nan 8.230 nan 0.000 0.435 124 R N -1.231 119.222 120.500 -0.078 0.000 2.115 124 R HA -0.203 4.137 4.340 -0.000 0.000 0.230 124 R C 2.242 178.314 176.300 -0.380 0.000 1.111 124 R CA 1.327 57.319 56.100 -0.180 0.000 0.976 124 R CB -0.055 30.139 30.300 -0.177 0.000 0.870 124 R HN 0.388 nan 8.270 nan 0.000 0.445 125 Q N 0.906 120.552 119.800 -0.257 0.000 2.083 125 Q HA -0.135 4.204 4.340 -0.000 0.000 0.198 125 Q C 1.875 177.767 176.000 -0.179 0.000 0.969 125 Q CA 1.552 57.205 55.803 -0.251 0.000 0.838 125 Q CB -0.076 28.567 28.738 -0.159 0.000 0.900 125 Q HN 0.004 nan 8.270 nan 0.000 0.436 126 K N 0.363 120.701 120.400 -0.103 0.000 2.057 126 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 126 K C 1.966 178.560 176.600 -0.011 0.000 1.049 126 K CA 1.814 58.078 56.287 -0.038 0.000 0.931 126 K CB -0.103 32.394 32.500 -0.005 0.000 0.714 126 K HN 0.438 nan 8.250 nan 0.000 0.440 127 Q N 0.136 119.934 119.800 -0.003 0.000 2.124 127 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 127 Q C 2.278 178.378 176.000 0.166 0.000 0.977 127 Q CA 1.622 57.515 55.803 0.150 0.000 0.850 127 Q CB -0.052 28.897 28.738 0.352 0.000 0.901 127 Q HN 0.427 nan 8.270 nan 0.000 0.429 128 Q N -0.485 119.189 119.800 -0.210 0.000 2.119 128 Q HA -0.120 4.220 4.340 -0.000 0.000 0.201 128 Q C 2.018 178.015 176.000 -0.004 0.000 0.972 128 Q CA 1.606 57.298 55.803 -0.185 0.000 0.847 128 Q CB 0.024 28.452 28.738 -0.516 0.000 0.903 128 Q HN 0.343 nan 8.270 nan 0.000 0.433 129 T N 1.453 115.989 114.554 -0.030 0.000 2.777 129 T HA -0.086 4.264 4.350 -0.000 0.000 0.266 129 T C 1.782 176.507 174.700 0.043 0.000 1.040 129 T CA 0.648 62.748 62.100 0.001 0.000 1.141 129 T CB -0.162 68.701 68.868 -0.010 0.000 0.868 129 T HN 0.203 nan 8.240 nan 0.000 0.444 130 L N 0.250 121.513 121.223 0.066 0.000 2.093 130 L HA 0.088 4.428 4.340 -0.000 0.000 0.208 130 L C 1.393 178.323 176.870 0.099 0.000 1.085 130 L CA 1.346 56.235 54.840 0.083 0.000 0.755 130 L CB -0.034 42.083 42.059 0.098 0.000 0.904 130 L HN 0.262 nan 8.230 nan 0.000 0.435 131 L N -1.055 120.253 121.223 0.141 0.000 2.818 131 L HA 0.228 4.568 4.340 -0.000 0.000 0.243 131 L C 2.128 179.075 176.870 0.129 0.000 1.185 131 L CA 0.073 54.997 54.840 0.139 0.000 0.988 131 L CB -0.029 42.134 42.059 0.172 0.000 1.292 131 L HN 0.110 nan 8.230 nan 0.000 0.519 132 A N 0.606 123.489 122.820 0.105 0.000 2.076 132 A HA -0.136 4.183 4.320 -0.000 0.000 0.220 132 A C 2.276 179.893 177.584 0.056 0.000 1.160 132 A CA 1.824 53.907 52.037 0.077 0.000 0.653 132 A CB -0.656 18.370 19.000 0.043 0.000 0.801 132 A HN 0.465 nan 8.150 nan 0.000 0.455 133 G N -1.145 107.688 108.800 0.054 0.000 2.464 133 G HA2 0.220 4.179 3.960 -0.000 0.000 0.217 133 G HA3 0.220 4.179 3.960 -0.000 0.000 0.217 133 G C 0.559 175.487 174.900 0.046 0.000 1.138 133 G CA 0.655 45.781 45.100 0.043 0.000 0.793 133 G HN 0.461 nan 8.290 nan 0.000 0.539 134 I N 0.256 120.857 120.570 0.052 0.000 2.396 134 I HA 0.499 4.669 4.170 -0.000 0.000 0.292 134 I C 0.444 176.562 176.117 0.000 0.000 0.999 134 I CA -1.676 59.650 61.300 0.044 0.000 1.310 134 I CB 1.322 39.358 38.000 0.060 0.000 1.404 134 I HN -0.025 nan 8.210 nan 0.000 0.496 135 R N 4.314 124.804 120.500 -0.017 0.000 2.549 135 R HA 0.374 4.714 4.340 -0.000 0.000 0.259 135 R C 0.011 176.252 176.300 -0.099 0.000 1.095 135 R CA -0.207 55.862 56.100 -0.053 0.000 1.148 135 R CB 0.526 30.807 30.300 -0.030 0.000 1.181 135 R HN 0.813 nan 8.270 nan 0.000 0.571 136 N N -0.383 118.256 118.700 -0.101 0.000 2.776 136 N HA -0.215 4.525 4.740 -0.000 0.000 0.249 136 N C -1.094 174.344 175.510 -0.121 0.000 1.111 136 N CA 0.875 53.894 53.050 -0.052 0.000 0.711 136 N CB -1.284 37.145 38.487 -0.097 0.000 1.065 136 N HN 0.483 nan 8.380 nan 0.000 0.556 137 I N 0.306 120.704 120.570 -0.287 0.000 2.433 137 I HA 0.429 4.598 4.170 -0.000 0.000 0.292 137 I C -0.596 175.104 176.117 -0.695 0.000 1.001 137 I CA -0.751 60.309 61.300 -0.400 0.000 1.119 137 I CB 0.838 38.624 38.000 -0.356 0.000 1.289 137 I HN 0.102 nan 8.210 nan 0.000 0.438 138 H N 4.403 123.049 119.070 -0.707 0.000 2.821 138 H HA 0.547 5.103 4.556 -0.000 0.000 0.373 138 H C -1.761 172.988 175.328 -0.964 0.000 1.165 138 H CA -0.385 55.280 56.048 -0.638 0.000 1.154 138 H CB 1.293 30.923 29.762 -0.220 0.000 1.765 138 H HN 0.472 nan 8.280 nan 0.000 0.549 139 W N 1.360 122.498 121.300 -0.270 0.000 2.666 139 W HA 0.575 5.235 4.660 -0.000 0.000 0.334 139 W C -0.457 175.745 176.519 -0.528 0.000 1.051 139 W CA -0.518 56.670 57.345 -0.263 0.000 1.224 139 W CB 1.095 30.482 29.460 -0.121 0.000 1.405 139 W HN 0.429 nan 8.180 nan 0.000 0.513 140 H N 1.525 120.747 119.070 0.254 0.000 2.806 140 H HA 0.141 4.697 4.556 -0.000 0.000 0.367 140 H C 0.209 175.616 175.328 0.132 0.000 1.136 140 H CA -0.648 55.494 56.048 0.156 0.000 1.178 140 H CB 2.205 32.017 29.762 0.084 0.000 1.718 140 H HN 0.447 nan 8.280 nan 0.000 0.540 141 D N 1.073 121.600 120.400 0.212 0.000 2.117 141 D HA -0.089 4.550 4.640 -0.000 0.000 0.197 141 D C 0.749 177.131 176.300 0.137 0.000 0.987 141 D CA 1.490 55.575 54.000 0.141 0.000 0.829 141 D CB 0.514 41.376 40.800 0.103 0.000 0.961 141 D HN 0.503 nan 8.370 nan 0.000 0.460 142 S N -1.549 114.236 115.700 0.141 0.000 2.618 142 S HA 0.245 4.714 4.470 -0.000 0.000 0.277 142 S C 0.370 175.042 174.600 0.121 0.000 1.138 142 S CA -0.876 57.402 58.200 0.129 0.000 0.844 142 S CB 1.296 64.558 63.200 0.103 0.000 1.127 142 S HN -0.005 nan 8.310 nan 0.000 0.474 143 F N 1.829 121.760 119.950 -0.032 0.000 2.250 143 F HA -0.018 4.509 4.527 -0.000 0.000 0.301 143 F C 1.801 177.539 175.800 -0.104 0.000 1.077 143 F CA 1.955 59.906 58.000 -0.081 0.000 1.348 143 F CB -0.399 38.548 39.000 -0.088 0.000 1.040 143 F HN 0.732 nan 8.300 nan 0.000 0.509 144 E N -0.015 120.158 120.200 -0.045 0.000 2.274 144 E HA -0.139 4.210 4.350 -0.000 0.000 0.194 144 E C 1.584 178.059 176.600 -0.208 0.000 0.996 144 E CA 1.150 57.468 56.400 -0.138 0.000 0.840 144 E CB -0.427 29.265 29.700 -0.012 0.000 0.772 144 E HN 0.417 nan 8.360 nan 0.000 0.491 145 D N -0.120 120.168 120.400 -0.187 0.000 2.317 145 D HA -0.032 4.607 4.640 -0.000 0.000 0.211 145 D C 0.011 176.028 176.300 -0.472 0.000 0.966 145 D CA 0.240 54.129 54.000 -0.185 0.000 0.876 145 D CB 0.085 40.900 40.800 0.025 0.000 0.927 145 D HN -0.002 nan 8.370 nan 0.000 0.519 146 V N 4.216 123.691 119.914 -0.732 0.000 2.529 146 V HA 0.065 4.185 4.120 -0.000 0.000 0.292 146 V C -1.677 174.026 176.094 -0.650 0.000 1.028 146 V CA -1.156 60.564 62.300 -0.967 0.000 1.074 146 V CB 0.292 31.591 31.823 -0.872 0.000 0.958 146 V HN 0.068 nan 8.190 nan 0.000 0.481 147 P HA 0.106 nan 4.420 nan 0.000 0.268 147 P C -0.042 177.050 177.300 -0.347 0.000 1.208 147 P CA -0.198 62.676 63.100 -0.376 0.000 0.777 147 P CB 0.778 32.295 31.700 -0.306 0.000 0.875 148 E N 0.172 120.233 120.200 -0.231 0.000 2.410 148 E HA 0.451 4.801 4.350 -0.000 0.000 0.255 148 E C 0.576 177.092 176.600 -0.140 0.000 1.194 148 E CA 0.132 56.425 56.400 -0.179 0.000 0.955 148 E CB 0.068 29.694 29.700 -0.124 0.000 0.988 148 E HN 0.795 nan 8.360 nan 0.000 0.461 149 G N 0.606 109.347 108.800 -0.099 0.000 2.335 149 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.592 149 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.592 149 G C -3.029 171.849 174.900 -0.036 0.000 1.442 149 G CA -1.339 43.725 45.100 -0.059 0.000 0.976 149 G HN 0.286 nan 8.290 nan 0.000 0.652 150 P HA 0.451 nan 4.420 nan 0.000 0.266 150 P C 0.197 177.517 177.300 0.033 0.000 1.193 150 P CA 1.101 64.212 63.100 0.019 0.000 0.770 150 P CB 1.101 32.821 31.700 0.033 0.000 0.836 151 A N 1.736 124.585 122.820 0.048 0.000 2.599 151 A HA 0.612 4.931 4.320 -0.000 0.000 0.290 151 A C -1.611 176.027 177.584 0.089 0.000 1.101 151 A CA -0.486 51.590 52.037 0.065 0.000 0.674 151 A CB 1.061 20.090 19.000 0.048 0.000 1.277 151 A HN 0.259 nan 8.150 nan 0.000 0.419 152 V N 1.476 121.454 119.914 0.106 0.000 2.378 152 V HA 0.446 4.566 4.120 -0.000 0.000 0.288 152 V C -0.670 175.528 176.094 0.174 0.000 1.016 152 V CA -0.099 62.288 62.300 0.146 0.000 0.840 152 V CB 1.122 33.027 31.823 0.138 0.000 0.994 152 V HN 0.625 nan 8.190 nan 0.000 0.431 153 I N 6.241 126.932 120.570 0.203 0.000 2.354 153 I HA 0.464 4.633 4.170 -0.000 0.000 0.292 153 I C -0.617 175.606 176.117 0.176 0.000 0.989 153 I CA -0.402 61.010 61.300 0.187 0.000 1.188 153 I CB 1.487 39.602 38.000 0.192 0.000 1.342 153 I HN 0.336 nan 8.210 nan 0.000 0.457 154 L N 6.512 127.821 121.223 0.143 0.000 2.305 154 L HA 0.732 5.072 4.340 -0.000 0.000 0.284 154 L C -0.048 176.881 176.870 0.099 0.000 1.013 154 L CA -0.544 54.373 54.840 0.127 0.000 0.819 154 L CB 1.671 43.811 42.059 0.135 0.000 1.227 154 L HN 0.676 nan 8.230 nan 0.000 0.417 155 A N 2.795 125.684 122.820 0.115 0.000 2.545 155 A HA 0.456 4.776 4.320 -0.000 0.000 0.300 155 A C -0.803 176.920 177.584 0.231 0.000 1.252 155 A CA -0.515 51.603 52.037 0.135 0.000 0.753 155 A CB 0.463 19.547 19.000 0.139 0.000 1.144 155 A HN 0.687 nan 8.150 nan 0.000 0.457 156 N N 1.689 120.534 118.700 0.242 0.000 2.457 156 N HA 0.347 5.087 4.740 -0.000 0.000 0.250 156 N C 0.136 175.818 175.510 0.287 0.000 0.982 156 N CA 0.001 53.228 53.050 0.296 0.000 0.941 156 N CB 0.234 38.917 38.487 0.327 0.000 1.120 156 N HN 0.644 nan 8.380 nan 0.000 0.505 157 E N 1.102 121.494 120.200 0.321 0.000 2.971 157 E HA -0.341 4.009 4.350 -0.000 0.000 0.278 157 E C -0.405 176.331 176.600 0.227 0.000 1.009 157 E CA 0.392 56.960 56.400 0.281 0.000 0.862 157 E CB -1.361 28.507 29.700 0.280 0.000 1.436 157 E HN 0.710 nan 8.360 nan 0.000 0.434 158 Y N -0.385 119.976 120.300 0.101 0.000 2.206 158 Y HA -0.037 4.513 4.550 -0.000 0.000 0.292 158 Y C 1.696 177.510 175.900 -0.143 0.000 1.123 158 Y CA 1.806 59.873 58.100 -0.055 0.000 1.142 158 Y CB -0.215 38.158 38.460 -0.145 0.000 1.006 158 Y HN 0.111 nan 8.280 nan 0.000 0.518 159 F N 1.255 121.140 119.950 -0.109 0.000 2.325 159 F HA -0.145 4.382 4.527 -0.000 0.000 0.299 159 F C 2.469 178.157 175.800 -0.186 0.000 1.090 159 F CA 1.568 59.428 58.000 -0.233 0.000 1.392 159 F CB -0.459 38.435 39.000 -0.176 0.000 1.053 159 F HN 0.289 nan 8.300 nan 0.000 0.521 160 D N 0.675 121.110 120.400 0.057 0.000 2.310 160 D HA -0.109 4.531 4.640 -0.000 0.000 0.212 160 D C 1.539 177.850 176.300 0.019 0.000 0.965 160 D CA 1.490 55.511 54.000 0.034 0.000 0.879 160 D CB -0.426 40.402 40.800 0.046 0.000 0.921 160 D HN 0.347 nan 8.370 nan 0.000 0.510 161 V N -1.596 118.306 119.914 -0.020 0.000 3.542 161 V HA 0.303 4.422 4.120 -0.000 0.000 0.296 161 V C 0.933 177.001 176.094 -0.043 0.000 1.364 161 V CA -0.562 61.751 62.300 0.022 0.000 1.118 161 V CB -0.707 31.181 31.823 0.107 0.000 0.972 161 V HN -0.040 nan 8.190 nan 0.000 0.430 162 L N 1.730 122.869 121.223 -0.141 0.000 2.371 162 L HA 0.433 4.773 4.340 -0.000 0.000 0.272 162 L C -2.076 174.771 176.870 -0.038 0.000 1.124 162 L CA -1.759 52.992 54.840 -0.148 0.000 0.816 162 L CB 0.563 42.474 42.059 -0.247 0.000 1.129 162 L HN 0.060 nan 8.230 nan 0.000 0.448 163 P HA -0.046 nan 4.420 nan 0.000 0.260 163 P C -0.563 176.746 177.300 0.015 0.000 1.172 163 P CA 0.112 63.237 63.100 0.041 0.000 0.760 163 P CB 0.367 32.156 31.700 0.149 0.000 0.773 164 I N 4.527 125.052 120.570 -0.075 0.000 2.396 164 I HA 0.218 4.387 4.170 -0.000 0.000 0.292 164 I C -0.044 175.942 176.117 -0.220 0.000 0.999 164 I CA -0.441 60.780 61.300 -0.131 0.000 1.310 164 I CB 0.388 38.285 38.000 -0.172 0.000 1.404 164 I HN 0.328 nan 8.210 nan 0.000 0.496 165 H N 5.741 124.465 119.070 -0.576 0.000 2.463 165 H HA 0.629 5.185 4.556 -0.000 0.000 0.332 165 H C -0.831 174.027 175.328 -0.783 0.000 1.127 165 H CA -0.450 55.085 56.048 -0.855 0.000 1.238 165 H CB 1.094 29.726 29.762 -1.884 0.000 1.478 165 H HN 0.503 nan 8.280 nan 0.000 0.499 166 Q N 1.073 120.692 119.800 -0.302 0.000 2.397 166 Q HA 0.806 5.146 4.340 -0.000 0.000 0.275 166 Q C -1.260 174.900 176.000 0.266 0.000 1.090 166 Q CA -1.314 54.501 55.803 0.021 0.000 0.809 166 Q CB 3.303 32.023 28.738 -0.031 0.000 1.362 166 Q HN 0.719 nan 8.270 nan 0.000 0.431 167 A N 2.168 125.254 122.820 0.444 0.000 2.475 167 A HA 0.765 5.084 4.320 -0.000 0.000 0.301 167 A C -1.272 176.588 177.584 0.458 0.000 1.059 167 A CA -0.590 51.676 52.037 0.382 0.000 0.710 167 A CB 1.232 20.313 19.000 0.136 0.000 1.288 167 A HN 0.545 nan 8.150 nan 0.000 0.408 168 I N 1.212 121.988 120.570 0.342 0.000 2.404 168 I HA 0.393 4.563 4.170 -0.000 0.000 0.293 168 I C 0.083 176.217 176.117 0.028 0.000 0.992 168 I CA -0.876 60.551 61.300 0.213 0.000 1.149 168 I CB 1.505 39.548 38.000 0.071 0.000 1.315 168 I HN 0.749 nan 8.210 nan 0.000 0.446 169 K N 6.872 127.069 120.400 -0.339 0.000 2.339 169 K HA 0.363 4.682 4.320 -0.000 0.000 0.286 169 K C -0.516 175.828 176.600 -0.427 0.000 1.050 169 K CA 0.133 55.891 56.287 -0.881 0.000 0.956 169 K CB 0.598 32.378 32.500 -1.200 0.000 0.990 169 K HN 0.563 nan 8.250 nan 0.000 0.475 170 R N 3.077 123.372 120.500 -0.341 0.000 2.837 170 R HA 0.219 4.559 4.340 -0.000 0.000 0.271 170 R C 0.372 176.582 176.300 -0.151 0.000 0.993 170 R CA -0.987 55.001 56.100 -0.186 0.000 0.931 170 R CB 1.117 31.333 30.300 -0.140 0.000 1.206 170 R HN 0.573 nan 8.270 nan 0.000 0.474 171 E N 0.725 120.864 120.200 -0.101 0.000 2.267 171 E HA -0.126 4.224 4.350 -0.000 0.000 0.197 171 E C 1.325 177.908 176.600 -0.028 0.000 0.998 171 E CA 1.929 58.287 56.400 -0.070 0.000 0.830 171 E CB -0.002 29.668 29.700 -0.050 0.000 0.751 171 E HN 0.702 nan 8.360 nan 0.000 0.491 172 T N -2.619 111.949 114.554 0.023 0.000 3.129 172 T HA 0.395 4.745 4.350 -0.000 0.000 0.251 172 T C 0.959 175.698 174.700 0.064 0.000 1.117 172 T CA 0.367 62.510 62.100 0.072 0.000 1.034 172 T CB 0.611 69.568 68.868 0.148 0.000 0.968 172 T HN 0.257 nan 8.240 nan 0.000 0.526 173 G N 0.370 109.183 108.800 0.021 0.000 2.298 173 G HA2 0.142 4.102 3.960 -0.000 0.000 0.309 173 G HA3 0.142 4.102 3.960 -0.000 0.000 0.309 173 G C -2.006 172.859 174.900 -0.058 0.000 1.279 173 G CA -1.055 44.037 45.100 -0.013 0.000 1.042 173 G HN 0.300 nan 8.290 nan 0.000 0.480 174 W N 1.127 122.407 121.300 -0.034 0.000 2.349 174 W HA 0.705 5.365 4.660 -0.000 0.000 0.309 174 W C -0.027 176.377 176.519 -0.192 0.000 1.083 174 W CA -0.278 57.011 57.345 -0.093 0.000 1.224 174 W CB 1.022 30.284 29.460 -0.331 0.000 1.256 174 W HN 0.567 nan 8.180 nan 0.000 0.461 175 H N 0.652 119.757 119.070 0.057 0.000 2.459 175 H HA 0.186 4.742 4.556 -0.000 0.000 0.332 175 H C -0.138 175.229 175.328 0.065 0.000 1.094 175 H CA -1.152 54.921 56.048 0.042 0.000 1.224 175 H CB 1.189 30.966 29.762 0.025 0.000 1.449 175 H HN 0.430 nan 8.280 nan 0.000 0.484 176 E N 2.508 122.813 120.200 0.175 0.000 2.442 176 E HA -0.024 4.325 4.350 -0.000 0.000 0.262 176 E C -0.122 176.574 176.600 0.160 0.000 1.004 176 E CA -0.407 56.108 56.400 0.192 0.000 0.928 176 E CB 0.755 30.585 29.700 0.216 0.000 0.937 176 E HN 0.459 nan 8.360 nan 0.000 0.446 177 R N 3.057 123.639 120.500 0.137 0.000 2.390 177 R HA 0.273 4.613 4.340 -0.000 0.000 0.291 177 R C -0.499 175.845 176.300 0.073 0.000 1.070 177 R CA -0.408 55.751 56.100 0.097 0.000 1.014 177 R CB 0.709 31.047 30.300 0.064 0.000 1.007 177 R HN 0.451 nan 8.270 nan 0.000 0.466 178 V N 1.352 121.312 119.914 0.075 0.000 3.158 178 V HA 0.599 4.719 4.120 -0.000 0.000 0.311 178 V C -0.689 175.404 176.094 -0.002 0.000 1.181 178 V CA -1.174 61.134 62.300 0.012 0.000 1.054 178 V CB 2.078 33.897 31.823 -0.006 0.000 1.085 178 V HN 0.457 nan 8.190 nan 0.000 0.446 179 I N 1.363 121.866 120.570 -0.111 0.000 2.377 179 I HA 0.678 4.848 4.170 -0.000 0.000 0.293 179 I C 0.098 176.122 176.117 -0.154 0.000 0.987 179 I CA -0.116 61.052 61.300 -0.219 0.000 1.185 179 I CB 1.136 38.917 38.000 -0.365 0.000 1.341 179 I HN 0.925 nan 8.210 nan 0.000 0.455 180 E N 4.943 125.052 120.200 -0.152 0.000 2.440 180 E HA 0.637 4.987 4.350 -0.000 0.000 0.263 180 E C -1.058 175.472 176.600 -0.117 0.000 0.938 180 E CA -0.897 55.440 56.400 -0.105 0.000 0.831 180 E CB 2.825 32.486 29.700 -0.065 0.000 1.456 180 E HN 0.355 nan 8.360 nan 0.000 0.427 181 I N 1.328 121.847 120.570 -0.085 0.000 2.354 181 I HA 0.343 4.513 4.170 -0.000 0.000 0.292 181 I C 0.654 176.731 176.117 -0.066 0.000 0.989 181 I CA -0.499 60.752 61.300 -0.081 0.000 1.188 181 I CB 1.479 39.439 38.000 -0.066 0.000 1.342 181 I HN 0.526 nan 8.210 nan 0.000 0.457 182 G N 3.199 111.958 108.800 -0.069 0.000 2.516 182 G HA2 0.380 4.339 3.960 -0.000 0.000 0.276 182 G HA3 0.380 4.339 3.960 -0.000 0.000 0.276 182 G C 0.973 175.847 174.900 -0.043 0.000 1.390 182 G CA 0.231 45.299 45.100 -0.053 0.000 1.050 182 G HN 0.730 nan 8.290 nan 0.000 0.519 183 A N -0.586 122.212 122.820 -0.036 0.000 1.873 183 A HA 0.033 4.353 4.320 -0.000 0.000 0.215 183 A C 2.359 179.924 177.584 -0.032 0.000 1.186 183 A CA 2.288 54.306 52.037 -0.030 0.000 0.616 183 A CB -0.714 18.271 19.000 -0.025 0.000 0.823 183 A HN 1.167 nan 8.150 nan 0.000 0.442 184 S N -1.241 114.438 115.700 -0.035 0.000 2.803 184 S HA 0.399 4.869 4.470 -0.000 0.000 0.228 184 S C 1.228 175.803 174.600 -0.043 0.000 0.953 184 S CA 0.773 58.952 58.200 -0.035 0.000 0.983 184 S CB -0.625 62.555 63.200 -0.033 0.000 0.784 184 S HN 1.875 nan 8.310 nan 0.000 0.498 185 G N 1.678 110.450 108.800 -0.047 0.000 2.155 185 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.257 185 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.257 185 G C -0.073 174.786 174.900 -0.067 0.000 0.983 185 G CA 0.376 45.444 45.100 -0.054 0.000 0.676 185 G HN 0.847 nan 8.290 nan 0.000 0.528 186 E N 0.378 120.536 120.200 -0.071 0.000 2.318 186 E HA 0.561 4.910 4.350 -0.000 0.000 0.265 186 E C -0.134 176.399 176.600 -0.112 0.000 1.069 186 E CA -1.017 55.330 56.400 -0.088 0.000 0.893 186 E CB 1.156 30.808 29.700 -0.080 0.000 1.076 186 E HN 0.073 nan 8.360 nan 0.000 0.414 187 L N 1.866 123.002 121.223 -0.145 0.000 2.380 187 L HA 0.200 4.539 4.340 -0.000 0.000 0.273 187 L C 0.102 176.817 176.870 -0.259 0.000 1.138 187 L CA -0.164 54.550 54.840 -0.210 0.000 0.832 187 L CB 1.073 42.981 42.059 -0.253 0.000 1.124 187 L HN 0.522 nan 8.230 nan 0.000 0.454 188 V N 0.022 119.773 119.914 -0.272 0.000 3.130 188 V HA 0.594 4.714 4.120 -0.000 0.000 0.310 188 V C -0.531 175.391 176.094 -0.287 0.000 1.158 188 V CA -1.110 61.041 62.300 -0.248 0.000 1.029 188 V CB 1.788 33.548 31.823 -0.104 0.000 1.057 188 V HN 0.362 nan 8.190 nan 0.000 0.436 189 F N 1.368 121.264 119.950 -0.090 0.000 2.412 189 F HA 0.832 5.359 4.527 -0.000 0.000 0.348 189 F C 1.124 176.886 175.800 -0.062 0.000 1.102 189 F CA 1.047 59.000 58.000 -0.079 0.000 1.196 189 F CB 1.513 40.485 39.000 -0.046 0.000 1.144 189 F HN 1.014 nan 8.300 nan 0.000 0.541 190 G N 1.228 110.122 108.800 0.157 0.000 2.949 190 G HA2 0.687 4.647 3.960 -0.000 0.000 0.285 190 G HA3 0.687 4.647 3.960 -0.000 0.000 0.285 190 G C -1.991 172.948 174.900 0.064 0.000 1.395 190 G CA -0.791 44.351 45.100 0.070 0.000 0.901 190 G HN 0.459 nan 8.290 nan 0.000 0.519 191 V N 0.201 120.133 119.914 0.031 0.000 2.656 191 V HA 0.708 4.828 4.120 -0.000 0.000 0.307 191 V C 0.722 176.847 176.094 0.052 0.000 1.051 191 V CA -0.694 61.626 62.300 0.033 0.000 0.893 191 V CB 1.264 33.067 31.823 -0.033 0.000 0.999 191 V HN 1.258 nan 8.190 nan 0.000 0.426 192 A N 2.778 125.668 122.820 0.116 0.000 2.448 192 A HA 0.590 4.910 4.320 -0.000 0.000 0.239 192 A C 1.490 179.191 177.584 0.194 0.000 1.080 192 A CA 0.621 52.743 52.037 0.143 0.000 0.779 192 A CB 0.252 19.351 19.000 0.166 0.000 1.026 192 A HN 1.454 nan 8.150 nan 0.000 0.499 193 A N 0.870 123.782 122.820 0.153 0.000 1.872 193 A HA 0.077 4.397 4.320 -0.000 0.000 0.214 193 A C 0.715 178.455 177.584 0.259 0.000 1.187 193 A CA 1.335 53.462 52.037 0.149 0.000 0.614 193 A CB -0.284 18.766 19.000 0.083 0.000 0.826 193 A HN 0.809 nan 8.150 nan 0.000 0.442 194 D N -0.428 120.078 120.400 0.176 0.000 2.217 194 D HA 0.498 5.138 4.640 -0.000 0.000 0.248 194 D C -2.706 173.464 176.300 -0.218 0.000 1.008 194 D CA -1.466 52.564 54.000 0.050 0.000 0.914 194 D CB 0.874 41.687 40.800 0.022 0.000 1.182 194 D HN 0.029 nan 8.370 nan 0.000 0.451 195 P HA 0.182 nan 4.420 nan 0.000 0.274 195 P C -0.214 176.959 177.300 -0.211 0.000 1.256 195 P CA -0.571 62.128 63.100 -0.669 0.000 0.795 195 P CB 0.774 32.175 31.700 -0.499 0.000 1.038 196 I N 2.797 123.296 120.570 -0.117 0.000 2.416 196 I HA 0.094 4.264 4.170 -0.000 0.000 0.288 196 I C -0.920 175.231 176.117 0.058 0.000 1.051 196 I CA -2.207 59.099 61.300 0.009 0.000 1.375 196 I CB -0.169 37.845 38.000 0.023 0.000 1.407 196 I HN 0.370 nan 8.210 nan 0.000 0.516 197 P HA -0.176 nan 4.420 nan 0.000 0.207 197 P C 0.827 178.161 177.300 0.057 0.000 0.954 197 P CA 1.395 64.521 63.100 0.044 0.000 0.990 197 P CB 0.045 31.767 31.700 0.036 0.000 0.721 198 G N -2.080 106.745 108.800 0.041 0.000 4.178 198 G HA2 0.174 4.134 3.960 -0.000 0.000 0.287 198 G HA3 0.174 4.134 3.960 -0.000 0.000 0.287 198 G C 0.543 175.430 174.900 -0.021 0.000 1.293 198 G CA -0.433 44.672 45.100 0.008 0.000 1.393 198 G HN 0.093 nan 8.290 nan 0.000 0.623 199 F N 0.779 120.655 119.950 -0.123 0.000 2.146 199 F HA -0.013 4.514 4.527 -0.000 0.000 0.298 199 F C 2.383 177.985 175.800 -0.329 0.000 1.096 199 F CA 1.496 59.344 58.000 -0.253 0.000 1.275 199 F CB 0.272 39.138 39.000 -0.224 0.000 1.008 199 F HN 0.349 nan 8.300 nan 0.000 0.480 200 E N 0.555 120.709 120.200 -0.077 0.000 2.171 200 E HA -0.148 4.202 4.350 -0.000 0.000 0.197 200 E C 0.996 177.431 176.600 -0.274 0.000 0.997 200 E CA 0.558 56.868 56.400 -0.150 0.000 0.810 200 E CB -0.362 29.379 29.700 0.069 0.000 0.738 200 E HN 0.373 nan 8.360 nan 0.000 0.467 201 A N 0.325 123.002 122.820 -0.238 0.000 2.351 201 A HA 0.247 4.567 4.320 -0.000 0.000 0.257 201 A C 0.723 178.099 177.584 -0.348 0.000 1.087 201 A CA -0.216 51.684 52.037 -0.228 0.000 0.798 201 A CB 0.243 19.150 19.000 -0.155 0.000 1.033 201 A HN 0.360 nan 8.150 nan 0.000 0.488 202 L N -1.521 119.527 121.223 -0.292 0.000 4.179 202 L HA -0.189 4.150 4.340 -0.000 0.000 0.418 202 L C -0.302 176.292 176.870 -0.460 0.000 1.168 202 L CA 0.022 54.668 54.840 -0.324 0.000 0.972 202 L CB -1.675 40.196 42.059 -0.313 0.000 2.005 202 L HN 0.630 nan 8.230 nan 0.000 0.935 203 L N 0.638 121.552 121.223 -0.516 0.000 2.329 203 L HA 0.653 4.993 4.340 -0.000 0.000 0.279 203 L C -2.058 174.557 176.870 -0.424 0.000 1.014 203 L CA -1.646 52.784 54.840 -0.683 0.000 0.814 203 L CB 1.223 42.738 42.059 -0.908 0.000 1.257 203 L HN -0.313 nan 8.230 nan 0.000 0.424 204 P HA 0.044 nan 4.420 nan 0.000 0.260 204 P C -2.121 175.085 177.300 -0.156 0.000 1.172 204 P CA -0.569 62.424 63.100 -0.178 0.000 0.760 204 P CB 0.144 31.796 31.700 -0.080 0.000 0.773 205 P HA -0.261 nan 4.420 nan 0.000 0.219 205 P C 1.434 178.712 177.300 -0.037 0.000 1.161 205 P CA 1.157 64.216 63.100 -0.068 0.000 0.909 205 P CB -0.180 31.493 31.700 -0.046 0.000 0.793 206 L N -0.587 120.626 121.223 -0.017 0.000 2.012 206 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 206 L C 2.270 179.161 176.870 0.035 0.000 1.073 206 L CA 2.271 57.121 54.840 0.016 0.000 0.748 206 L CB -1.566 40.511 42.059 0.030 0.000 0.891 206 L HN -0.101 nan 8.230 nan 0.000 0.431 207 A N -0.665 122.163 122.820 0.012 0.000 2.076 207 A HA -0.236 4.084 4.320 -0.000 0.000 0.220 207 A C 2.300 179.956 177.584 0.121 0.000 1.160 207 A CA 1.694 53.758 52.037 0.044 0.000 0.653 207 A CB -0.657 18.268 19.000 -0.124 0.000 0.801 207 A HN 0.558 nan 8.150 nan 0.000 0.455 208 R N -0.720 119.814 120.500 0.055 0.000 2.189 208 R HA 0.059 4.398 4.340 -0.000 0.000 0.223 208 R C 0.994 177.402 176.300 0.180 0.000 1.092 208 R CA 0.902 57.094 56.100 0.154 0.000 0.989 208 R CB -0.325 30.002 30.300 0.046 0.000 0.876 208 R HN 0.486 nan 8.270 nan 0.000 0.457 209 L N 0.958 122.252 121.223 0.118 0.000 2.629 209 L HA 0.113 4.453 4.340 -0.000 0.000 0.230 209 L C 0.104 177.025 176.870 0.086 0.000 1.151 209 L CA -0.267 54.623 54.840 0.082 0.000 0.924 209 L CB 0.233 42.324 42.059 0.052 0.000 1.137 209 L HN -0.029 nan 8.230 nan 0.000 0.457 210 S N 1.667 117.456 115.700 0.148 0.000 2.560 210 S HA 0.148 4.617 4.470 -0.000 0.000 0.284 210 S C -1.890 172.715 174.600 0.008 0.000 1.327 210 S CA -0.848 57.426 58.200 0.124 0.000 1.055 210 S CB 0.353 63.719 63.200 0.276 0.000 0.868 210 S HN 0.117 nan 8.310 nan 0.000 0.506 211 P HA 0.329 nan 4.420 nan 0.000 0.276 211 P C -2.859 174.377 177.300 -0.107 0.000 1.261 211 P CA -1.868 61.202 63.100 -0.050 0.000 0.800 211 P CB -0.632 31.055 31.700 -0.022 0.000 1.066 212 P HA 0.103 nan 4.420 nan 0.000 0.266 212 P C 0.971 178.204 177.300 -0.112 0.000 1.195 212 P CA 1.325 64.332 63.100 -0.155 0.000 0.768 212 P CB -0.162 31.466 31.700 -0.121 0.000 0.838 213 G N 1.262 109.988 108.800 -0.122 0.000 2.194 213 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.236 213 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.236 213 G C 0.426 175.313 174.900 -0.022 0.000 0.987 213 G CA -0.039 45.021 45.100 -0.067 0.000 0.635 213 G HN 0.839 nan 8.290 nan 0.000 0.520 214 A N -0.008 122.802 122.820 -0.017 0.000 2.462 214 A HA 0.632 4.951 4.320 -0.000 0.000 0.243 214 A C 0.396 178.119 177.584 0.232 0.000 1.076 214 A CA 0.539 52.638 52.037 0.103 0.000 0.773 214 A CB 0.940 20.033 19.000 0.155 0.000 1.010 214 A HN 1.151 nan 8.150 nan 0.000 0.493 215 V N 3.121 123.186 119.914 0.252 0.000 2.370 215 V HA 0.393 4.513 4.120 -0.000 0.000 0.283 215 V C -0.650 175.679 176.094 0.391 0.000 1.023 215 V CA -0.202 62.273 62.300 0.293 0.000 0.857 215 V CB 0.880 32.766 31.823 0.105 0.000 0.985 215 V HN 0.744 nan 8.190 nan 0.000 0.443 216 F N 4.399 124.568 119.950 0.364 0.000 2.436 216 F HA 0.605 5.132 4.527 -0.000 0.000 0.340 216 F C 0.260 176.275 175.800 0.358 0.000 1.113 216 F CA -0.422 57.744 58.000 0.277 0.000 1.022 216 F CB 1.416 40.476 39.000 0.100 0.000 1.128 216 F HN 0.534 nan 8.300 nan 0.000 0.466 217 E N 5.254 125.177 120.200 -0.461 0.000 2.212 217 E HA 0.473 4.822 4.350 -0.000 0.000 0.268 217 E C -1.658 174.819 176.600 -0.205 0.000 0.902 217 E CA -0.733 55.555 56.400 -0.187 0.000 0.779 217 E CB 2.326 31.937 29.700 -0.148 0.000 1.172 217 E HN 0.666 nan 8.360 nan 0.000 0.409 218 W N 0.809 122.005 121.300 -0.173 0.000 3.005 218 W HA 0.585 5.244 4.660 -0.000 0.000 0.343 218 W C -1.726 174.752 176.519 -0.069 0.000 1.243 218 W CA -0.875 56.398 57.345 -0.120 0.000 1.186 218 W CB 1.031 30.492 29.460 0.002 0.000 1.453 218 W HN 0.267 nan 8.180 nan 0.000 0.575 219 R N 1.393 121.871 120.500 -0.037 0.000 2.686 219 R HA 0.505 4.845 4.340 -0.000 0.000 0.283 219 R C -2.609 173.657 176.300 -0.055 0.000 0.978 219 R CA -1.828 54.158 56.100 -0.189 0.000 0.897 219 R CB 2.072 32.334 30.300 -0.064 0.000 1.192 219 R HN 0.191 nan 8.270 nan 0.000 0.457 220 P HA 0.009 nan 4.420 nan 0.000 0.268 220 P C -0.374 176.916 177.300 -0.017 0.000 1.208 220 P CA -0.034 63.015 63.100 -0.085 0.000 0.777 220 P CB 0.573 32.170 31.700 -0.172 0.000 0.875 221 D N 0.136 120.537 120.400 0.001 0.000 2.325 221 D HA -0.022 4.618 4.640 -0.000 0.000 0.234 221 D C 1.221 177.539 176.300 0.030 0.000 1.122 221 D CA 0.460 54.471 54.000 0.019 0.000 0.850 221 D CB -0.364 40.437 40.800 0.002 0.000 0.921 221 D HN 0.300 nan 8.370 nan 0.000 0.513 222 T N 0.984 115.547 114.554 0.015 0.000 2.607 222 T HA -0.214 4.136 4.350 -0.000 0.000 0.267 222 T C 1.738 176.463 174.700 0.041 0.000 1.049 222 T CA 1.437 63.547 62.100 0.018 0.000 1.162 222 T CB -0.058 68.809 68.868 -0.002 0.000 0.863 222 T HN 0.186 nan 8.240 nan 0.000 0.424 223 E N 0.601 120.834 120.200 0.055 0.000 2.051 223 E HA -0.028 4.322 4.350 -0.000 0.000 0.192 223 E C 2.058 178.737 176.600 0.132 0.000 0.991 223 E CA 0.563 56.999 56.400 0.060 0.000 0.799 223 E CB -0.454 29.248 29.700 0.004 0.000 0.748 223 E HN 0.364 nan 8.360 nan 0.000 0.449 224 I N 0.358 121.087 120.570 0.265 0.000 2.361 224 I HA -0.181 3.989 4.170 -0.000 0.000 0.251 224 I C 1.697 177.859 176.117 0.074 0.000 1.133 224 I CA 1.165 62.585 61.300 0.200 0.000 1.413 224 I CB -0.026 38.014 38.000 0.067 0.000 1.073 224 I HN 0.081 nan 8.210 nan 0.000 0.424 225 L N -0.112 121.145 121.223 0.057 0.000 2.056 225 L HA -0.203 4.137 4.340 -0.000 0.000 0.207 225 L C 2.531 179.432 176.870 0.052 0.000 1.078 225 L CA 1.338 56.202 54.840 0.039 0.000 0.749 225 L CB -0.696 41.380 42.059 0.029 0.000 0.901 225 L HN 0.156 nan 8.230 nan 0.000 0.433 226 K N 0.230 120.662 120.400 0.054 0.000 2.026 226 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 226 K C 2.078 178.751 176.600 0.122 0.000 1.048 226 K CA 1.326 57.671 56.287 0.097 0.000 0.929 226 K CB -0.168 32.393 32.500 0.102 0.000 0.713 226 K HN 0.248 nan 8.250 nan 0.000 0.439 227 I N 0.922 121.467 120.570 -0.042 0.000 2.202 227 I HA -0.260 3.909 4.170 -0.000 0.000 0.242 227 I C 2.503 178.670 176.117 0.083 0.000 1.091 227 I CA 1.102 62.359 61.300 -0.071 0.000 1.368 227 I CB -0.342 37.563 38.000 -0.159 0.000 1.058 227 I HN 0.139 nan 8.210 nan 0.000 0.410 228 A N 0.635 123.492 122.820 0.063 0.000 1.930 228 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 228 A C 2.480 180.108 177.584 0.073 0.000 1.175 228 A CA 2.047 54.123 52.037 0.065 0.000 0.627 228 A CB -0.729 18.294 19.000 0.039 0.000 0.815 228 A HN 0.530 nan 8.150 nan 0.000 0.443 229 S N 0.071 115.817 115.700 0.076 0.000 2.406 229 S HA -0.160 4.310 4.470 -0.000 0.000 0.228 229 S C 1.956 176.603 174.600 0.079 0.000 1.020 229 S CA 1.159 59.399 58.200 0.066 0.000 0.965 229 S CB -0.345 62.889 63.200 0.057 0.000 0.798 229 S HN 0.582 nan 8.310 nan 0.000 0.488 230 R N 2.621 123.198 120.500 0.128 0.000 2.080 230 R HA -0.070 4.269 4.340 -0.000 0.000 0.236 230 R C 2.248 178.602 176.300 0.090 0.000 1.137 230 R CA 2.320 58.495 56.100 0.124 0.000 0.943 230 R CB -1.547 28.909 30.300 0.259 0.000 0.846 230 R HN 0.496 nan 8.270 nan 0.000 0.431 231 V N -0.698 119.283 119.914 0.111 0.000 2.667 231 V HA -0.022 4.098 4.120 -0.000 0.000 0.252 231 V C 2.505 178.637 176.094 0.062 0.000 1.065 231 V CA 1.920 64.272 62.300 0.087 0.000 1.083 231 V CB -0.799 31.088 31.823 0.107 0.000 0.692 231 V HN 0.425 nan 8.190 nan 0.000 0.468 232 R N 0.414 120.949 120.500 0.059 0.000 2.075 232 R HA -0.150 4.189 4.340 -0.000 0.000 0.232 232 R C 1.995 178.312 176.300 0.028 0.000 1.126 232 R CA 2.162 58.287 56.100 0.042 0.000 0.963 232 R CB -0.371 29.951 30.300 0.037 0.000 0.858 232 R HN 0.561 nan 8.270 nan 0.000 0.435 233 D N 0.113 120.528 120.400 0.026 0.000 2.137 233 D HA -0.093 4.547 4.640 -0.000 0.000 0.202 233 D C 1.613 177.914 176.300 0.003 0.000 0.970 233 D CA 1.207 55.214 54.000 0.012 0.000 0.837 233 D CB 0.059 40.863 40.800 0.008 0.000 0.981 233 D HN 0.397 nan 8.370 nan 0.000 0.475 234 Q N -0.502 119.301 119.800 0.005 0.000 2.317 234 Q HA 0.382 4.722 4.340 -0.000 0.000 0.220 234 Q C 0.549 176.550 176.000 0.002 0.000 0.873 234 Q CA 0.254 56.053 55.803 -0.006 0.000 0.936 234 Q CB 1.741 30.463 28.738 -0.026 0.000 1.105 234 Q HN 0.182 nan 8.270 nan 0.000 0.520 235 G N -0.596 108.214 108.800 0.017 0.000 2.619 235 G HA2 0.254 4.214 3.960 -0.000 0.000 0.686 235 G HA3 0.254 4.214 3.960 -0.000 0.000 0.686 235 G C 0.036 174.955 174.900 0.033 0.000 1.256 235 G CA -0.613 44.498 45.100 0.019 0.000 0.826 235 G HN 0.681 nan 8.290 nan 0.000 0.619 236 G N -0.845 107.972 108.800 0.028 0.000 2.512 236 G HA2 0.548 4.507 3.960 -0.000 0.000 0.210 236 G HA3 0.548 4.507 3.960 -0.000 0.000 0.210 236 G C 0.234 175.167 174.900 0.054 0.000 1.295 236 G CA 1.162 46.283 45.100 0.035 0.000 0.934 236 G HN 3.072 nan 8.290 nan 0.000 0.554 237 A N -1.483 121.387 122.820 0.083 0.000 2.612 237 A HA 1.077 5.396 4.320 -0.000 0.000 0.293 237 A C -0.131 177.582 177.584 0.215 0.000 1.075 237 A CA 0.526 52.647 52.037 0.140 0.000 0.680 237 A CB 0.959 20.028 19.000 0.115 0.000 1.279 237 A HN 2.656 nan 8.150 nan 0.000 0.411 238 A N 0.021 122.980 122.820 0.231 0.000 2.355 238 A HA 0.788 5.108 4.320 -0.000 0.000 0.324 238 A C -1.289 176.426 177.584 0.218 0.000 1.117 238 A CA -0.465 51.701 52.037 0.215 0.000 0.785 238 A CB 1.212 20.297 19.000 0.142 0.000 1.254 238 A HN 1.794 nan 8.150 nan 0.000 0.453 239 L N 2.606 123.916 121.223 0.145 0.000 2.343 239 L HA 0.668 5.008 4.340 -0.000 0.000 0.278 239 L C -1.224 175.638 176.870 -0.013 0.000 0.996 239 L CA -0.117 54.687 54.840 -0.060 0.000 0.831 239 L CB 0.926 42.794 42.059 -0.318 0.000 1.232 239 L HN 0.581 nan 8.230 nan 0.000 0.413 240 I N 6.416 126.980 120.570 -0.010 0.000 2.362 240 I HA 0.451 4.621 4.170 -0.000 0.000 0.289 240 I C -0.629 175.570 176.117 0.137 0.000 0.994 240 I CA -0.346 61.008 61.300 0.091 0.000 1.158 240 I CB 1.476 39.489 38.000 0.021 0.000 1.315 240 I HN 0.475 nan 8.210 nan 0.000 0.451 241 I N 5.706 126.402 120.570 0.211 0.000 2.465 241 I HA 0.532 4.702 4.170 -0.000 0.000 0.291 241 I C -0.809 175.540 176.117 0.387 0.000 1.014 241 I CA -0.373 61.095 61.300 0.279 0.000 1.093 241 I CB 1.887 40.061 38.000 0.289 0.000 1.267 241 I HN 0.531 nan 8.210 nan 0.000 0.431 242 D N 3.079 123.719 120.400 0.401 0.000 2.725 242 D HA 0.146 4.785 4.640 -0.000 0.000 0.292 242 D C -1.712 174.377 176.300 -0.352 0.000 1.288 242 D CA -0.467 53.606 54.000 0.122 0.000 0.784 242 D CB 2.026 42.924 40.800 0.162 0.000 1.308 242 D HN 0.227 nan 8.370 nan 0.000 0.429 243 Y N 0.860 120.620 120.300 -0.900 0.000 2.402 243 Y HA 0.498 5.047 4.550 -0.000 0.000 0.333 243 Y C 0.517 176.201 175.900 -0.361 0.000 1.076 243 Y CA 0.988 58.555 58.100 -0.889 0.000 1.299 243 Y CB 0.487 38.500 38.460 -0.745 0.000 1.197 243 Y HN 0.463 nan 8.280 nan 0.000 0.517 244 G N 4.384 113.118 108.800 -0.110 0.000 2.341 244 G HA2 0.265 4.225 3.960 -0.000 0.000 0.299 244 G HA3 0.265 4.225 3.960 -0.000 0.000 0.299 244 G C -1.874 173.042 174.900 0.026 0.000 1.274 244 G CA -0.856 44.259 45.100 0.026 0.000 0.853 244 G HN 0.856 nan 8.290 nan 0.000 0.493 245 H N -0.773 118.417 119.070 0.200 0.000 2.731 245 H HA 0.590 5.145 4.556 -0.000 0.000 0.368 245 H C 0.358 175.778 175.328 0.155 0.000 1.168 245 H CA -0.958 55.172 56.048 0.136 0.000 1.181 245 H CB 1.700 31.579 29.762 0.194 0.000 1.743 245 H HN 0.359 nan 8.280 nan 0.000 0.547 246 L N -0.122 121.192 121.223 0.152 0.000 2.270 246 L HA 0.194 4.534 4.340 -0.000 0.000 0.210 246 L C 0.656 177.609 176.870 0.138 0.000 1.104 246 L CA 0.772 55.664 54.840 0.087 0.000 0.804 246 L CB -0.078 41.995 42.059 0.022 0.000 0.937 246 L HN 0.333 nan 8.230 nan 0.000 0.450 247 R N -0.498 120.132 120.500 0.217 0.000 2.621 247 R HA 0.377 4.717 4.340 -0.000 0.000 0.292 247 R C -0.395 176.087 176.300 0.303 0.000 0.969 247 R CA -0.492 55.727 56.100 0.197 0.000 0.887 247 R CB 2.062 32.441 30.300 0.132 0.000 1.180 247 R HN -0.117 nan 8.270 nan 0.000 0.450 248 S N 1.659 117.508 115.700 0.248 0.000 2.552 248 S HA 0.022 4.492 4.470 -0.000 0.000 0.289 248 S C -0.158 174.590 174.600 0.246 0.000 1.304 248 S CA 0.491 58.868 58.200 0.295 0.000 1.063 248 S CB 0.305 63.669 63.200 0.274 0.000 0.848 248 S HN 0.570 nan 8.310 nan 0.000 0.499 249 D N -0.563 119.967 120.400 0.217 0.000 2.851 249 D HA 0.464 5.104 4.640 -0.000 0.000 0.339 249 D C -1.062 175.333 176.300 0.158 0.000 1.347 249 D CA -0.448 53.642 54.000 0.151 0.000 0.888 249 D CB 0.872 41.690 40.800 0.030 0.000 1.431 249 D HN 0.358 nan 8.370 nan 0.000 0.509 250 V N -1.830 118.167 119.914 0.139 0.000 2.975 250 V HA 1.077 5.197 4.120 -0.000 0.000 0.318 250 V C 0.352 176.461 176.094 0.024 0.000 1.077 250 V CA 0.092 62.488 62.300 0.160 0.000 1.000 250 V CB 0.912 32.886 31.823 0.253 0.000 1.066 250 V HN 1.136 nan 8.190 nan 0.000 0.452 251 G N 0.974 109.789 108.800 0.024 0.000 2.435 251 G HA2 0.213 4.172 3.960 -0.000 0.000 0.603 251 G HA3 0.213 4.172 3.960 -0.000 0.000 0.603 251 G C -1.560 173.288 174.900 -0.087 0.000 1.496 251 G CA -0.313 44.760 45.100 -0.044 0.000 0.896 251 G HN 1.252 nan 8.290 nan 0.000 0.657 252 D N 0.348 120.694 120.400 -0.090 0.000 2.295 252 D HA 0.547 5.187 4.640 -0.000 0.000 0.248 252 D C 1.428 177.639 176.300 -0.148 0.000 1.154 252 D CA 0.572 54.509 54.000 -0.105 0.000 0.857 252 D CB 1.186 41.912 40.800 -0.124 0.000 1.117 252 D HN 0.795 nan 8.370 nan 0.000 0.468 253 T N 1.277 115.739 114.554 -0.152 0.000 3.170 253 T HA 0.151 4.501 4.350 -0.000 0.000 0.288 253 T C 0.317 174.968 174.700 -0.081 0.000 0.992 253 T CA -0.655 61.300 62.100 -0.243 0.000 0.909 253 T CB -0.665 67.858 68.868 -0.575 0.000 1.133 253 T HN 0.194 nan 8.240 nan 0.000 0.530 254 F N 3.660 123.520 119.950 -0.150 0.000 2.466 254 F HA 0.553 5.080 4.527 -0.000 0.000 0.363 254 F C 0.045 175.809 175.800 -0.059 0.000 1.109 254 F CA -0.916 57.040 58.000 -0.075 0.000 1.161 254 F CB 0.021 39.016 39.000 -0.009 0.000 1.117 254 F HN 0.259 nan 8.300 nan 0.000 0.539 255 Q N 3.942 123.543 119.800 -0.331 0.000 2.501 255 Q HA 0.750 5.090 4.340 -0.000 0.000 0.288 255 Q C -1.249 174.547 176.000 -0.340 0.000 1.051 255 Q CA -1.427 54.144 55.803 -0.386 0.000 0.788 255 Q CB 2.168 30.705 28.738 -0.335 0.000 1.469 255 Q HN 0.708 nan 8.270 nan 0.000 0.416 256 A N 1.273 123.945 122.820 -0.247 0.000 2.293 256 A HA 0.707 5.027 4.320 -0.000 0.000 0.302 256 A C -0.645 176.912 177.584 -0.044 0.000 1.119 256 A CA -0.478 51.457 52.037 -0.168 0.000 0.823 256 A CB 0.396 19.311 19.000 -0.141 0.000 1.097 256 A HN 0.619 nan 8.150 nan 0.000 0.491 257 I N 1.732 122.279 120.570 -0.039 0.000 2.355 257 I HA 0.495 4.664 4.170 -0.000 0.000 0.288 257 I C 0.606 176.735 176.117 0.021 0.000 0.999 257 I CA -0.177 61.167 61.300 0.074 0.000 1.163 257 I CB 1.548 39.596 38.000 0.080 0.000 1.316 257 I HN 0.729 nan 8.210 nan 0.000 0.454 258 A N 3.882 126.726 122.820 0.039 0.000 2.261 258 A HA 0.489 4.808 4.320 -0.000 0.000 0.323 258 A C 1.196 178.779 177.584 -0.002 0.000 1.107 258 A CA -0.044 52.002 52.037 0.017 0.000 0.883 258 A CB 0.864 19.878 19.000 0.023 0.000 1.251 258 A HN 0.782 nan 8.150 nan 0.000 0.502 259 S N -0.574 115.136 115.700 0.017 0.000 2.383 259 S HA -0.184 4.285 4.470 -0.000 0.000 0.229 259 S C 0.779 175.173 174.600 -0.343 0.000 1.030 259 S CA 2.152 60.306 58.200 -0.077 0.000 1.002 259 S CB -0.479 62.767 63.200 0.075 0.000 0.829 259 S HN 0.805 nan 8.310 nan 0.000 0.467 260 H N 0.668 119.721 119.070 -0.029 0.000 2.750 260 H HA 0.540 5.096 4.556 -0.000 0.000 0.252 260 H C 0.031 175.295 175.328 -0.107 0.000 1.176 260 H CA 0.153 56.168 56.048 -0.055 0.000 0.987 260 H CB 0.778 30.520 29.762 -0.033 0.000 1.810 260 H HN 0.556 nan 8.280 nan 0.000 0.630 261 S N -1.693 113.955 115.700 -0.087 0.000 2.663 261 S HA 0.339 4.809 4.470 -0.000 0.000 0.264 261 S C -1.713 172.769 174.600 -0.197 0.000 1.112 261 S CA -1.103 56.980 58.200 -0.195 0.000 0.823 261 S CB 1.310 64.476 63.200 -0.057 0.000 1.111 261 S HN -0.001 nan 8.310 nan 0.000 0.476 262 Y N 0.620 120.928 120.300 0.013 0.000 2.403 262 Y HA 0.875 5.425 4.550 -0.000 0.000 0.323 262 Y C 0.828 176.712 175.900 -0.027 0.000 1.226 262 Y CA -0.058 58.031 58.100 -0.019 0.000 1.235 262 Y CB 1.468 39.914 38.460 -0.024 0.000 1.248 262 Y HN 1.185 nan 8.280 nan 0.000 0.489 263 A N 0.466 123.362 122.820 0.126 0.000 2.530 263 A HA 0.429 4.749 4.320 -0.000 0.000 0.288 263 A C -1.311 176.263 177.584 -0.017 0.000 1.172 263 A CA -0.832 51.229 52.037 0.040 0.000 0.733 263 A CB 1.068 20.077 19.000 0.016 0.000 1.320 263 A HN 0.612 nan 8.150 nan 0.000 0.419 264 D N 1.025 121.413 120.400 -0.019 0.000 2.401 264 D HA 0.164 4.803 4.640 -0.000 0.000 0.254 264 D C -1.269 174.972 176.300 -0.098 0.000 1.192 264 D CA -1.247 52.726 54.000 -0.044 0.000 0.885 264 D CB 1.141 41.932 40.800 -0.015 0.000 1.147 264 D HN 0.193 nan 8.370 nan 0.000 0.478 265 P HA -0.082 nan 4.420 nan 0.000 0.226 265 P C 1.372 178.621 177.300 -0.086 0.000 1.153 265 P CA 0.559 63.474 63.100 -0.308 0.000 0.777 265 P CB 0.354 31.488 31.700 -0.944 0.000 0.794 266 L N -1.379 119.768 121.223 -0.127 0.000 2.591 266 L HA 0.089 4.429 4.340 -0.000 0.000 0.228 266 L C 1.146 177.992 176.870 -0.040 0.000 1.133 266 L CA 0.241 54.994 54.840 -0.145 0.000 0.880 266 L CB -0.397 41.445 42.059 -0.362 0.000 1.033 266 L HN -0.003 nan 8.230 nan 0.000 0.450 267 Q N -0.526 119.271 119.800 -0.005 0.000 2.235 267 Q HA 0.185 4.525 4.340 -0.000 0.000 0.250 267 Q C -0.349 175.715 176.000 0.105 0.000 0.909 267 Q CA -0.551 55.274 55.803 0.038 0.000 0.910 267 Q CB 0.926 29.710 28.738 0.076 0.000 1.223 267 Q HN 0.160 nan 8.270 nan 0.000 0.432 268 H N 0.126 119.188 119.070 -0.014 0.000 2.394 268 H HA -0.148 4.408 4.556 -0.000 0.000 0.322 268 H C -2.100 173.218 175.328 -0.016 0.000 1.012 268 H CA 0.253 56.292 56.048 -0.014 0.000 1.084 268 H CB -1.337 28.419 29.762 -0.011 0.000 1.597 268 H HN 0.313 nan 8.280 nan 0.000 0.375 269 P HA 0.060 nan 4.420 nan 0.000 0.264 269 P C 1.314 178.596 177.300 -0.029 0.000 1.193 269 P CA 1.461 64.546 63.100 -0.024 0.000 0.763 269 P CB 1.202 32.884 31.700 -0.031 0.000 0.810 270 G N 3.907 112.689 108.800 -0.030 0.000 2.213 270 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.236 270 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.236 270 G C 0.950 175.931 174.900 0.136 0.000 0.991 270 G CA -0.205 44.923 45.100 0.046 0.000 0.629 270 G HN 0.559 nan 8.290 nan 0.000 0.517 271 R N 0.150 120.730 120.500 0.133 0.000 2.508 271 R HA 0.605 4.945 4.340 -0.000 0.000 0.300 271 R C 0.635 177.026 176.300 0.151 0.000 0.970 271 R CA 0.676 56.885 56.100 0.182 0.000 1.102 271 R CB 1.075 31.459 30.300 0.139 0.000 1.246 271 R HN 0.585 nan 8.270 nan 0.000 0.539 272 A N 0.990 123.797 122.820 -0.022 0.000 2.386 272 A HA 0.317 4.637 4.320 -0.000 0.000 0.311 272 A C -1.417 175.712 177.584 -0.758 0.000 1.068 272 A CA -0.696 51.190 52.037 -0.251 0.000 0.743 272 A CB 1.520 20.439 19.000 -0.135 0.000 1.258 272 A HN 0.029 nan 8.150 nan 0.000 0.429 273 D N 1.639 121.454 120.400 -0.976 0.000 2.348 273 D HA 0.455 5.095 4.640 -0.000 0.000 0.253 273 D C -0.467 175.566 176.300 -0.446 0.000 1.161 273 D CA 0.417 53.767 54.000 -1.084 0.000 0.876 273 D CB 0.299 40.690 40.800 -0.682 0.000 1.160 273 D HN 0.391 nan 8.370 nan 0.000 0.459 274 L N 2.730 123.768 121.223 -0.308 0.000 2.334 274 L HA 0.644 4.984 4.340 -0.000 0.000 0.272 274 L C 0.531 177.401 176.870 0.000 0.000 1.020 274 L CA -0.658 54.119 54.840 -0.106 0.000 0.812 274 L CB 2.083 44.162 42.059 0.033 0.000 1.264 274 L HN 0.373 nan 8.230 nan 0.000 0.439 275 T N 0.641 115.215 114.554 0.034 0.000 2.792 275 T HA 0.843 5.192 4.350 -0.000 0.000 0.303 275 T C -2.033 172.728 174.700 0.103 0.000 1.310 275 T CA -0.237 61.892 62.100 0.050 0.000 1.007 275 T CB 1.932 70.778 68.868 -0.037 0.000 1.335 275 T HN 0.834 nan 8.240 nan 0.000 0.504 276 A N 1.431 124.295 122.820 0.073 0.000 2.594 276 A HA 0.626 4.946 4.320 -0.000 0.000 0.296 276 A C -0.920 176.737 177.584 0.122 0.000 1.061 276 A CA -0.669 51.423 52.037 0.092 0.000 0.689 276 A CB 0.595 19.661 19.000 0.110 0.000 1.280 276 A HN 0.991 nan 8.150 nan 0.000 0.406 277 H N 0.168 119.235 119.070 -0.005 0.000 3.038 277 H HA 0.190 4.746 4.556 -0.000 0.000 0.338 277 H C -0.047 175.291 175.328 0.017 0.000 1.041 277 H CA 0.367 56.469 56.048 0.089 0.000 1.394 277 H CB 0.678 30.615 29.762 0.292 0.000 1.357 277 H HN 0.377 nan 8.280 nan 0.000 0.600 278 V N 3.306 123.238 119.914 0.031 0.000 2.465 278 V HA -0.053 4.067 4.120 -0.000 0.000 0.279 278 V C 0.432 176.283 176.094 -0.405 0.000 1.045 278 V CA -0.413 61.751 62.300 -0.226 0.000 0.938 278 V CB 1.491 33.037 31.823 -0.461 0.000 0.986 278 V HN 0.731 nan 8.190 nan 0.000 0.467 279 D N 3.660 123.812 120.400 -0.414 0.000 2.422 279 D HA 0.192 4.832 4.640 -0.000 0.000 0.227 279 D C 0.650 176.721 176.300 -0.382 0.000 1.190 279 D CA -0.130 53.594 54.000 -0.459 0.000 0.905 279 D CB 0.514 41.222 40.800 -0.154 0.000 1.034 279 D HN 0.411 nan 8.370 nan 0.000 0.507 280 F N 1.335 121.087 119.950 -0.331 0.000 2.365 280 F HA -0.100 4.427 4.527 -0.000 0.000 0.300 280 F C 2.148 177.859 175.800 -0.149 0.000 1.090 280 F CA 0.450 58.314 58.000 -0.227 0.000 1.408 280 F CB 0.152 39.033 39.000 -0.199 0.000 1.060 280 F HN 0.327 nan 8.300 nan 0.000 0.534 281 D N 0.361 120.784 120.400 0.038 0.000 2.097 281 D HA -0.134 4.506 4.640 -0.000 0.000 0.197 281 D C 2.302 178.597 176.300 -0.008 0.000 0.984 281 D CA 1.376 55.398 54.000 0.038 0.000 0.826 281 D CB -0.243 40.605 40.800 0.080 0.000 0.973 281 D HN 0.151 nan 8.370 nan 0.000 0.460 282 A N 0.277 123.079 122.820 -0.030 0.000 1.933 282 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 282 A C 2.202 179.729 177.584 -0.096 0.000 1.175 282 A CA 0.902 52.914 52.037 -0.042 0.000 0.628 282 A CB -0.686 18.302 19.000 -0.021 0.000 0.814 282 A HN 0.319 nan 8.150 nan 0.000 0.444 283 L N -0.079 121.038 121.223 -0.176 0.000 2.017 283 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 283 L C 2.636 179.424 176.870 -0.137 0.000 1.073 283 L CA 2.096 56.791 54.840 -0.242 0.000 0.745 283 L CB -1.293 40.506 42.059 -0.433 0.000 0.894 283 L HN 0.370 nan 8.230 nan 0.000 0.432 284 G N -1.393 107.357 108.800 -0.083 0.000 2.418 284 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 284 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 284 G C 1.810 176.684 174.900 -0.044 0.000 1.158 284 G CA 0.515 45.588 45.100 -0.046 0.000 0.771 284 G HN 0.297 nan 8.290 nan 0.000 0.545 285 R N 0.416 120.890 120.500 -0.042 0.000 2.081 285 R HA -0.011 4.329 4.340 -0.000 0.000 0.235 285 R C 3.049 179.324 176.300 -0.041 0.000 1.131 285 R CA 1.181 57.258 56.100 -0.038 0.000 0.960 285 R CB -0.416 29.863 30.300 -0.036 0.000 0.856 285 R HN 0.356 nan 8.270 nan 0.000 0.436 286 A N 1.272 124.063 122.820 -0.047 0.000 1.902 286 A HA -0.134 4.185 4.320 -0.000 0.000 0.217 286 A C 2.381 179.948 177.584 -0.030 0.000 1.181 286 A CA 1.747 53.760 52.037 -0.040 0.000 0.623 286 A CB -0.624 18.351 19.000 -0.042 0.000 0.818 286 A HN 0.410 nan 8.150 nan 0.000 0.443 287 A N -0.293 122.507 122.820 -0.034 0.000 1.858 287 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 287 A C 1.942 179.516 177.584 -0.016 0.000 1.190 287 A CA 1.711 53.737 52.037 -0.018 0.000 0.617 287 A CB -0.501 18.488 19.000 -0.017 0.000 0.827 287 A HN 0.483 nan 8.150 nan 0.000 0.443 288 E N 0.443 120.627 120.200 -0.027 0.000 2.153 288 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 288 E C 2.380 178.966 176.600 -0.024 0.000 0.988 288 E CA 1.411 57.794 56.400 -0.029 0.000 0.811 288 E CB -0.544 29.134 29.700 -0.036 0.000 0.746 288 E HN 0.774 nan 8.360 nan 0.000 0.466 289 S N 1.192 116.877 115.700 -0.026 0.000 2.442 289 S HA -0.128 4.342 4.470 -0.000 0.000 0.236 289 S C 1.898 176.487 174.600 -0.018 0.000 1.007 289 S CA 1.079 59.263 58.200 -0.025 0.000 0.965 289 S CB -0.618 62.564 63.200 -0.031 0.000 0.773 289 S HN 0.442 nan 8.310 nan 0.000 0.504 290 I N -3.822 116.741 120.570 -0.011 0.000 3.927 290 I HA 0.676 4.846 4.170 -0.000 0.000 0.332 290 I C 1.221 177.338 176.117 -0.000 0.000 1.485 290 I CA -0.072 61.225 61.300 -0.004 0.000 1.131 290 I CB 0.075 38.077 38.000 0.002 0.000 1.092 290 I HN 0.318 nan 8.210 nan 0.000 0.410 291 G N 1.382 110.180 108.800 -0.004 0.000 2.194 291 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.236 291 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.236 291 G C 0.439 175.342 174.900 0.006 0.000 0.987 291 G CA -0.081 45.019 45.100 -0.000 0.000 0.635 291 G HN 0.871 nan 8.290 nan 0.000 0.520 292 A N -0.112 122.714 122.820 0.010 0.000 2.272 292 A HA 0.800 5.120 4.320 -0.000 0.000 0.275 292 A C 0.595 178.182 177.584 0.004 0.000 1.096 292 A CA 0.365 52.416 52.037 0.023 0.000 0.822 292 A CB 0.538 19.560 19.000 0.036 0.000 1.088 292 A HN 0.706 nan 8.150 nan 0.000 0.495 293 R N 0.343 120.851 120.500 0.015 0.000 2.387 293 R HA 0.559 4.899 4.340 -0.000 0.000 0.314 293 R C -0.433 175.781 176.300 -0.144 0.000 0.958 293 R CA -0.281 55.773 56.100 -0.075 0.000 0.846 293 R CB 1.276 31.529 30.300 -0.078 0.000 1.147 293 R HN 0.883 nan 8.270 nan 0.000 0.447 294 A N 4.218 126.918 122.820 -0.200 0.000 2.327 294 A HA 0.388 4.708 4.320 -0.000 0.000 0.283 294 A C -0.910 176.465 177.584 -0.348 0.000 1.127 294 A CA -0.369 51.581 52.037 -0.145 0.000 0.810 294 A CB 0.548 19.507 19.000 -0.069 0.000 1.066 294 A HN 0.826 nan 8.150 nan 0.000 0.492 295 H N 0.653 119.753 119.070 0.050 0.000 2.689 295 H HA 0.536 5.092 4.556 -0.000 0.000 0.346 295 H C 0.746 176.099 175.328 0.041 0.000 1.037 295 H CA 0.447 56.532 56.048 0.063 0.000 1.234 295 H CB 1.558 31.385 29.762 0.109 0.000 1.572 295 H HN 1.429 nan 8.280 nan 0.000 0.524 296 G N 3.946 112.820 108.800 0.124 0.000 2.503 296 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.235 296 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.235 296 G C -2.363 172.551 174.900 0.023 0.000 1.179 296 G CA -0.579 44.558 45.100 0.061 0.000 0.944 296 G HN 0.568 nan 8.290 nan 0.000 0.580 297 P HA 0.657 nan 4.420 nan 0.000 0.278 297 P C -0.123 177.115 177.300 -0.104 0.000 1.266 297 P CA 0.366 63.417 63.100 -0.081 0.000 0.807 297 P CB 1.582 33.200 31.700 -0.137 0.000 1.094 298 V N -3.481 116.338 119.914 -0.158 0.000 3.167 298 V HA 0.691 4.811 4.120 -0.000 0.000 0.310 298 V C 0.003 176.001 176.094 -0.161 0.000 1.207 298 V CA -0.858 61.381 62.300 -0.101 0.000 1.059 298 V CB 0.970 32.794 31.823 0.002 0.000 1.079 298 V HN 0.770 nan 8.190 nan 0.000 0.446 299 T N -1.454 113.048 114.554 -0.087 0.000 2.899 299 T HA 0.265 4.615 4.350 -0.000 0.000 0.295 299 T C 0.915 175.611 174.700 -0.007 0.000 1.033 299 T CA 0.718 62.768 62.100 -0.083 0.000 1.084 299 T CB 1.270 70.114 68.868 -0.041 0.000 0.979 299 T HN 1.055 nan 8.240 nan 0.000 0.532 300 Q N 1.795 121.606 119.800 0.018 0.000 2.096 300 Q HA -0.092 4.248 4.340 -0.000 0.000 0.204 300 Q C 2.293 178.376 176.000 0.138 0.000 0.982 300 Q CA 2.062 57.935 55.803 0.116 0.000 0.850 300 Q CB -1.068 27.756 28.738 0.142 0.000 0.901 300 Q HN 0.998 nan 8.270 nan 0.000 0.422 301 G N 0.370 109.216 108.800 0.075 0.000 2.459 301 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.217 301 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.217 301 G C 1.478 176.417 174.900 0.065 0.000 1.183 301 G CA 1.058 46.193 45.100 0.059 0.000 0.776 301 G HN 0.532 nan 8.290 nan 0.000 0.552 302 A N 0.098 122.958 122.820 0.066 0.000 1.933 302 A HA 0.092 4.412 4.320 -0.000 0.000 0.218 302 A C 2.182 179.827 177.584 0.102 0.000 1.175 302 A CA 1.602 53.678 52.037 0.066 0.000 0.628 302 A CB -0.534 18.500 19.000 0.057 0.000 0.814 302 A HN 0.379 nan 8.150 nan 0.000 0.444 303 F N 0.742 120.674 119.950 -0.030 0.000 2.075 303 F HA -0.151 4.376 4.527 -0.000 0.000 0.297 303 F C 1.943 177.720 175.800 -0.038 0.000 1.113 303 F CA 1.872 59.844 58.000 -0.048 0.000 1.218 303 F CB -0.388 38.558 39.000 -0.090 0.000 0.984 303 F HN 0.138 nan 8.300 nan 0.000 0.472 304 L N -0.123 121.098 121.223 -0.003 0.000 2.093 304 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 304 L C 2.403 179.212 176.870 -0.101 0.000 1.085 304 L CA 1.367 56.142 54.840 -0.107 0.000 0.755 304 L CB -0.726 41.362 42.059 0.049 0.000 0.904 304 L HN 0.089 nan 8.230 nan 0.000 0.435 305 K N 0.147 120.521 120.400 -0.043 0.000 2.057 305 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 305 K C 2.230 178.795 176.600 -0.057 0.000 1.049 305 K CA 1.215 57.482 56.287 -0.033 0.000 0.931 305 K CB -0.096 32.400 32.500 -0.005 0.000 0.714 305 K HN 0.248 nan 8.250 nan 0.000 0.440 306 R N 0.597 121.049 120.500 -0.079 0.000 2.189 306 R HA -0.016 4.324 4.340 -0.000 0.000 0.223 306 R C 1.850 178.079 176.300 -0.118 0.000 1.092 306 R CA 0.752 56.805 56.100 -0.079 0.000 0.989 306 R CB -0.107 30.157 30.300 -0.061 0.000 0.876 306 R HN 0.164 nan 8.270 nan 0.000 0.457 307 L N -0.372 120.731 121.223 -0.200 0.000 2.599 307 L HA 0.161 4.501 4.340 -0.000 0.000 0.230 307 L C 0.876 177.687 176.870 -0.099 0.000 1.141 307 L CA 0.351 55.081 54.840 -0.183 0.000 0.877 307 L CB 0.168 42.040 42.059 -0.311 0.000 1.009 307 L HN 0.448 nan 8.230 nan 0.000 0.447 308 G N 0.502 109.257 108.800 -0.075 0.000 2.142 308 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.225 308 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.225 308 G C 0.785 175.666 174.900 -0.032 0.000 1.015 308 G CA 0.380 45.455 45.100 -0.042 0.000 0.716 308 G HN 0.386 nan 8.290 nan 0.000 0.508 309 I N -0.189 120.360 120.570 -0.036 0.000 2.361 309 I HA -0.119 4.051 4.170 -0.000 0.000 0.251 309 I C 2.428 178.544 176.117 -0.003 0.000 1.133 309 I CA 2.229 63.521 61.300 -0.014 0.000 1.413 309 I CB -0.006 37.993 38.000 -0.002 0.000 1.073 309 I HN 0.498 nan 8.210 nan 0.000 0.424 310 E N -0.192 120.005 120.200 -0.005 0.000 2.077 310 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 310 E C 1.983 178.582 176.600 -0.001 0.000 0.989 310 E CA 1.927 58.327 56.400 -0.000 0.000 0.800 310 E CB -0.142 29.558 29.700 -0.001 0.000 0.746 310 E HN 0.484 nan 8.360 nan 0.000 0.452 311 T N 0.720 115.272 114.554 -0.004 0.000 2.821 311 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 311 T C 1.819 176.518 174.700 -0.001 0.000 1.046 311 T CA 1.299 63.397 62.100 -0.003 0.000 1.139 311 T CB -0.100 68.765 68.868 -0.005 0.000 0.871 311 T HN -0.004 nan 8.240 nan 0.000 0.454 312 R N 1.961 122.460 120.500 -0.002 0.000 2.075 312 R HA 0.144 4.484 4.340 -0.000 0.000 0.232 312 R C 2.332 178.636 176.300 0.006 0.000 1.126 312 R CA 1.691 57.792 56.100 0.002 0.000 0.963 312 R CB -0.994 29.307 30.300 0.002 0.000 0.858 312 R HN 0.309 nan 8.270 nan 0.000 0.435 313 A N 0.515 123.340 122.820 0.008 0.000 1.877 313 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 313 A C 1.960 179.548 177.584 0.007 0.000 1.186 313 A CA 1.325 53.368 52.037 0.010 0.000 0.620 313 A CB -0.616 18.391 19.000 0.011 0.000 0.822 313 A HN 0.299 nan 8.150 nan 0.000 0.443 314 L N -0.220 121.005 121.223 0.004 0.000 2.046 314 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 314 L C 2.815 179.687 176.870 0.003 0.000 1.077 314 L CA 2.160 57.002 54.840 0.003 0.000 0.747 314 L CB -1.297 40.763 42.059 0.002 0.000 0.896 314 L HN 0.440 nan 8.230 nan 0.000 0.432 315 S N -1.138 114.563 115.700 0.002 0.000 2.370 315 S HA -0.081 4.389 4.470 -0.000 0.000 0.226 315 S C 1.244 175.845 174.600 0.002 0.000 1.033 315 S CA 0.480 58.681 58.200 0.001 0.000 1.011 315 S CB -0.165 63.036 63.200 0.000 0.000 0.852 315 S HN 0.182 nan 8.310 nan 0.000 0.457 319 K N 0.621 121.022 120.400 0.001 0.000 2.358 319 K HA 0.558 4.877 4.320 -0.000 0.000 0.197 319 K C 0.627 177.227 176.600 0.000 0.000 1.025 319 K CA 0.571 56.858 56.287 0.000 0.000 1.104 319 K CB 0.986 33.486 32.500 -0.000 0.000 0.855 319 K HN 0.499 nan 8.250 nan 0.000 0.531 320 A N 1.505 124.325 122.820 0.001 0.000 2.269 320 A HA 0.358 4.678 4.320 -0.000 0.000 0.319 320 A C 0.440 178.024 177.584 -0.000 0.000 1.110 320 A CA -0.573 51.464 52.037 0.001 0.000 0.847 320 A CB 0.392 19.392 19.000 0.002 0.000 1.161 320 A HN 0.237 nan 8.150 nan 0.000 0.497 321 T N -1.180 113.374 114.554 -0.001 0.000 2.748 321 T HA 0.291 4.641 4.350 -0.000 0.000 0.304 321 T C -1.859 172.840 174.700 -0.001 0.000 1.041 321 T CA -0.674 61.425 62.100 -0.001 0.000 1.033 321 T CB 0.113 68.980 68.868 -0.002 0.000 0.995 321 T HN 0.320 nan 8.240 nan 0.000 0.536 322 P HA -0.130 nan 4.420 nan 0.000 0.216 322 P C 1.786 179.085 177.300 -0.002 0.000 1.153 322 P CA 1.032 64.131 63.100 -0.001 0.000 0.858 322 P CB 0.049 31.748 31.700 -0.002 0.000 0.789 323 Q N -0.284 119.514 119.800 -0.003 0.000 2.079 323 Q HA -0.094 4.246 4.340 -0.000 0.000 0.200 323 Q C 1.922 177.920 176.000 -0.004 0.000 0.974 323 Q CA 1.535 57.335 55.803 -0.004 0.000 0.840 323 Q CB -1.227 27.507 28.738 -0.006 0.000 0.898 323 Q HN -0.010 nan 8.270 nan 0.000 0.430 324 V N 0.094 120.006 119.914 -0.003 0.000 2.407 324 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 324 V C 2.336 178.430 176.094 0.000 0.000 1.055 324 V CA 1.793 64.092 62.300 -0.002 0.000 1.049 324 V CB -0.918 30.904 31.823 -0.001 0.000 0.662 324 V HN 0.444 nan 8.190 nan 0.000 0.455 325 S N -0.567 115.133 115.700 0.000 0.000 2.370 325 S HA -0.285 4.184 4.470 -0.000 0.000 0.226 325 S C 2.106 176.707 174.600 0.002 0.000 1.033 325 S CA 2.114 60.315 58.200 0.002 0.000 1.011 325 S CB -0.262 62.939 63.200 0.001 0.000 0.852 325 S HN 0.736 nan 8.310 nan 0.000 0.457 326 E N -0.028 120.172 120.200 0.001 0.000 2.106 326 E HA -0.166 4.183 4.350 -0.000 0.000 0.192 326 E C 1.353 177.954 176.600 0.001 0.000 0.984 326 E CA 1.428 57.828 56.400 0.001 0.000 0.806 326 E CB -0.155 29.544 29.700 -0.000 0.000 0.750 326 E HN 0.500 nan 8.360 nan 0.000 0.458 327 D N 0.454 120.854 120.400 -0.001 0.000 2.144 327 D HA -0.140 4.500 4.640 -0.000 0.000 0.199 327 D C 2.019 178.320 176.300 0.002 0.000 0.984 327 D CA 0.887 54.886 54.000 -0.001 0.000 0.834 327 D CB -0.120 40.678 40.800 -0.004 0.000 0.955 327 D HN 0.336 nan 8.370 nan 0.000 0.465 328 I N 1.105 121.677 120.570 0.004 0.000 2.252 328 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 328 I C 2.507 178.629 176.117 0.008 0.000 1.102 328 I CA 0.869 62.174 61.300 0.008 0.000 1.385 328 I CB -0.220 37.786 38.000 0.009 0.000 1.064 328 I HN -0.089 nan 8.210 nan 0.000 0.414 329 A N 1.042 123.866 122.820 0.006 0.000 1.902 329 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 329 A C 2.435 180.022 177.584 0.005 0.000 1.181 329 A CA 2.013 54.053 52.037 0.006 0.000 0.623 329 A CB -1.436 17.566 19.000 0.005 0.000 0.818 329 A HN 0.462 nan 8.150 nan 0.000 0.443 330 G N -0.703 108.099 108.800 0.004 0.000 2.402 330 G HA2 0.050 4.010 3.960 -0.000 0.000 0.216 330 G HA3 0.050 4.010 3.960 -0.000 0.000 0.216 330 G C 1.736 176.636 174.900 -0.000 0.000 1.162 330 G CA 1.344 46.445 45.100 0.002 0.000 0.777 330 G HN 0.796 nan 8.290 nan 0.000 0.539 331 A N 0.596 123.416 122.820 0.001 0.000 1.908 331 A HA 0.008 4.327 4.320 -0.000 0.000 0.218 331 A C 2.349 179.935 177.584 0.002 0.000 1.181 331 A CA 1.740 53.776 52.037 -0.001 0.000 0.627 331 A CB -0.451 18.553 19.000 0.007 0.000 0.818 331 A HN 0.496 nan 8.150 nan 0.000 0.445 332 L N -0.194 121.035 121.223 0.009 0.000 2.046 332 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 332 L C 2.409 179.283 176.870 0.007 0.000 1.077 332 L CA 2.410 57.258 54.840 0.013 0.000 0.747 332 L CB -0.714 41.352 42.059 0.013 0.000 0.896 332 L HN 0.515 nan 8.230 nan 0.000 0.432 333 Q N -0.763 119.039 119.800 0.003 0.000 2.046 333 Q HA -0.173 4.167 4.340 -0.000 0.000 0.200 333 Q C 2.305 178.301 176.000 -0.006 0.000 0.975 333 Q CA 1.724 57.528 55.803 0.002 0.000 0.836 333 Q CB -0.178 28.563 28.738 0.004 0.000 0.896 333 Q HN 0.522 nan 8.270 nan 0.000 0.428 334 R N -0.006 120.485 120.500 -0.015 0.000 2.105 334 R HA -0.141 4.199 4.340 -0.000 0.000 0.239 334 R C 1.920 178.184 176.300 -0.061 0.000 1.135 334 R CA 0.939 57.018 56.100 -0.034 0.000 0.967 334 R CB -0.174 30.101 30.300 -0.042 0.000 0.861 334 R HN 0.142 nan 8.270 nan 0.000 0.442 335 L N -0.341 120.854 121.223 -0.048 0.000 2.209 335 L HA -0.037 4.303 4.340 -0.000 0.000 0.207 335 L C 2.205 179.068 176.870 -0.011 0.000 1.094 335 L CA 1.796 56.606 54.840 -0.050 0.000 0.790 335 L CB -0.336 41.727 42.059 0.007 0.000 0.932 335 L HN 0.318 nan 8.230 nan 0.000 0.447 336 T N -5.444 109.112 114.554 0.003 0.000 2.975 336 T HA 0.364 4.714 4.350 -0.000 0.000 0.261 336 T C 0.950 175.657 174.700 0.012 0.000 0.984 336 T CA 0.292 62.402 62.100 0.017 0.000 0.911 336 T CB 0.066 68.948 68.868 0.024 0.000 1.127 336 T HN 0.130 nan 8.240 nan 0.000 0.514 337 G N 1.354 110.158 108.800 0.007 0.000 2.583 337 G HA2 0.643 4.603 3.960 -0.000 0.000 0.280 337 G HA3 0.643 4.603 3.960 -0.000 0.000 0.280 337 G C -0.963 173.944 174.900 0.012 0.000 1.376 337 G CA -0.900 44.206 45.100 0.010 0.000 1.043 337 G HN 0.653 nan 8.290 nan 0.000 0.538 338 E N -1.977 118.233 120.200 0.016 0.000 2.340 338 E HA 0.578 4.927 4.350 -0.000 0.000 0.273 338 E C -0.291 176.325 176.600 0.028 0.000 0.891 338 E CA -0.658 55.756 56.400 0.023 0.000 0.757 338 E CB 1.868 31.581 29.700 0.022 0.000 1.231 338 E HN 1.754 nan 8.360 nan 0.000 0.439 339 G N 1.731 110.554 108.800 0.037 0.000 2.675 339 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.686 339 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.686 339 G C 0.061 174.982 174.900 0.035 0.000 1.215 339 G CA -0.428 44.695 45.100 0.039 0.000 0.777 339 G HN 0.712 nan 8.290 nan 0.000 0.638 340 R N -0.645 119.876 120.500 0.035 0.000 3.758 340 R HA -0.221 4.119 4.340 -0.000 0.000 0.299 340 R C 1.662 177.979 176.300 0.028 0.000 1.182 340 R CA 2.212 58.330 56.100 0.029 0.000 0.809 340 R CB -1.944 28.369 30.300 0.023 0.000 1.249 340 R HN 2.925 nan 8.270 nan 0.000 0.497 341 G N -1.764 107.060 108.800 0.040 0.000 2.175 341 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.244 341 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.244 341 G C 0.457 175.383 174.900 0.044 0.000 0.982 341 G CA 0.594 45.719 45.100 0.043 0.000 0.641 341 G HN 0.936 nan 8.290 nan 0.000 0.527 348 K N 1.731 121.942 120.400 -0.315 0.000 2.350 348 K HA 0.942 5.261 4.320 -0.000 0.000 0.241 348 K C -1.419 174.845 176.600 -0.561 0.000 0.994 348 K CA -0.965 54.941 56.287 -0.636 0.000 0.839 348 K CB 2.694 34.375 32.500 -1.365 0.000 1.244 348 K HN 0.331 nan 8.250 nan 0.000 0.443 349 V N 1.656 121.248 119.914 -0.536 0.000 2.709 349 V HA 0.549 4.669 4.120 -0.000 0.000 0.308 349 V C -0.609 175.293 176.094 -0.319 0.000 1.062 349 V CA -0.922 61.130 62.300 -0.413 0.000 0.901 349 V CB 2.217 33.611 31.823 -0.715 0.000 1.003 349 V HN 0.731 nan 8.190 nan 0.000 0.425 350 I N 2.184 122.684 120.570 -0.118 0.000 2.686 350 I HA 0.854 5.024 4.170 -0.000 0.000 0.295 350 I C 0.082 176.190 176.117 -0.015 0.000 1.114 350 I CA -0.265 61.031 61.300 -0.008 0.000 1.038 350 I CB 2.194 40.302 38.000 0.180 0.000 1.238 350 I HN 0.772 nan 8.210 nan 0.000 0.420 351 G N 5.685 114.532 108.800 0.078 0.000 2.420 351 G HA2 0.654 4.614 3.960 -0.000 0.000 0.331 351 G HA3 0.654 4.614 3.960 -0.000 0.000 0.331 351 G C -1.704 173.359 174.900 0.272 0.000 1.168 351 G CA -0.442 44.763 45.100 0.174 0.000 0.936 351 G HN 0.414 nan 8.290 nan 0.000 0.479 352 V N 1.304 121.367 119.914 0.249 0.000 2.525 352 V HA 0.687 4.807 4.120 -0.000 0.000 0.299 352 V C 0.019 176.252 176.094 0.232 0.000 1.034 352 V CA -0.589 61.844 62.300 0.220 0.000 0.863 352 V CB 1.327 33.214 31.823 0.108 0.000 0.999 352 V HN 1.158 nan 8.190 nan 0.000 0.423 353 S N 2.187 118.048 115.700 0.269 0.000 2.740 353 S HA 0.607 5.077 4.470 -0.000 0.000 0.300 353 S C -0.838 173.849 174.600 0.145 0.000 1.147 353 S CA -0.805 57.515 58.200 0.201 0.000 0.871 353 S CB 1.902 65.227 63.200 0.208 0.000 1.173 353 S HN 0.663 nan 8.310 nan 0.000 0.510 354 D N 1.694 122.156 120.400 0.103 0.000 2.458 354 D HA 0.175 4.814 4.640 -0.000 0.000 0.243 354 D C -1.081 175.266 176.300 0.078 0.000 1.146 354 D CA -1.713 52.329 54.000 0.069 0.000 0.877 354 D CB 1.096 41.922 40.800 0.043 0.000 1.176 354 D HN 0.261 nan 8.370 nan 0.000 0.461 355 P HA -0.201 nan 4.420 nan 0.000 0.220 355 P C 1.177 178.504 177.300 0.045 0.000 1.144 355 P CA 1.099 64.227 63.100 0.047 0.000 0.800 355 P CB 0.215 31.929 31.700 0.023 0.000 0.772 356 K N 0.129 120.550 120.400 0.034 0.000 2.209 356 K HA -0.059 4.261 4.320 -0.000 0.000 0.204 356 K C 0.919 177.535 176.600 0.027 0.000 1.048 356 K CA 0.498 56.797 56.287 0.020 0.000 0.940 356 K CB -0.318 32.185 32.500 0.005 0.000 0.729 356 K HN 0.158 nan 8.250 nan 0.000 0.451 357 I N 2.192 122.790 120.570 0.048 0.000 2.363 357 I HA -0.004 4.166 4.170 -0.000 0.000 0.292 357 I C 0.837 177.031 176.117 0.128 0.000 1.075 357 I CA 0.020 61.350 61.300 0.050 0.000 1.333 357 I CB 1.235 39.250 38.000 0.024 0.000 1.415 357 I HN 0.208 nan 8.210 nan 0.000 0.502 358 E N 3.325 123.586 120.200 0.102 0.000 2.250 358 E HA -0.023 4.327 4.350 -0.000 0.000 0.192 358 E C 0.381 177.121 176.600 0.233 0.000 0.986 358 E CA 0.683 57.168 56.400 0.142 0.000 0.849 358 E CB 0.410 30.151 29.700 0.070 0.000 0.797 358 E HN 0.770 nan 8.360 nan 0.000 0.482 359 T N -1.691 112.957 114.554 0.156 0.000 2.900 359 T HA 0.628 4.977 4.350 -0.000 0.000 0.303 359 T C -0.787 173.886 174.700 -0.045 0.000 1.142 359 T CA -0.911 61.272 62.100 0.138 0.000 1.007 359 T CB 1.624 70.549 68.868 0.095 0.000 1.156 359 T HN -0.094 nan 8.240 nan 0.000 0.490 360 L N 1.909 123.096 121.223 -0.060 0.000 2.386 360 L HA 0.573 4.913 4.340 -0.000 0.000 0.271 360 L C -0.079 176.888 176.870 0.162 0.000 0.993 360 L CA -1.554 53.259 54.840 -0.045 0.000 0.819 360 L CB 2.382 44.385 42.059 -0.094 0.000 1.294 360 L HN 0.572 nan 8.230 nan 0.000 0.414 361 V N 3.046 123.065 119.914 0.176 0.000 2.617 361 V HA 0.002 4.122 4.120 -0.000 0.000 0.304 361 V C 1.197 177.522 176.094 0.386 0.000 1.040 361 V CA 1.362 63.797 62.300 0.226 0.000 1.149 361 V CB 0.744 32.651 31.823 0.140 0.000 0.914 361 V HN 1.139 nan 8.190 nan 0.000 0.487 362 A N 3.360 126.313 122.820 0.222 0.000 3.396 362 A HA -0.215 4.105 4.320 -0.000 0.000 0.267 362 A C 1.064 178.841 177.584 0.322 0.000 1.139 362 A CA 1.857 54.013 52.037 0.198 0.000 1.115 362 A CB -1.795 17.190 19.000 -0.024 0.000 1.133 362 A HN 0.732 nan 8.150 nan 0.000 0.920 363 L N -1.985 119.424 121.223 0.310 0.000 2.641 363 L HA 0.223 4.563 4.340 -0.000 0.000 0.207 363 L C 1.862 178.850 176.870 0.196 0.000 1.049 363 L CA 1.136 56.126 54.840 0.250 0.000 0.866 363 L CB 0.338 42.557 42.059 0.266 0.000 1.264 363 L HN 0.796 nan 8.230 nan 0.000 0.483 364 S N -2.224 113.601 115.700 0.208 0.000 3.009 364 S HA 0.056 4.526 4.470 -0.000 0.000 0.254 364 S C 0.546 175.229 174.600 0.138 0.000 1.004 364 S CA -0.200 58.111 58.200 0.183 0.000 1.119 364 S CB -0.010 63.361 63.200 0.284 0.000 1.075 364 S HN 0.375 nan 8.310 nan 0.000 0.618 365 D N 0.743 121.215 120.400 0.120 0.000 2.339 365 D HA 0.103 4.743 4.640 -0.000 0.000 0.217 365 D C 0.306 176.645 176.300 0.065 0.000 1.050 365 D CA 0.112 54.162 54.000 0.084 0.000 0.856 365 D CB 0.098 40.944 40.800 0.076 0.000 0.922 365 D HN 0.500 nan 8.370 nan 0.000 0.518 366 D N 0.000 120.441 120.400 0.068 0.000 6.856 366 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 366 D CA 0.000 54.031 54.000 0.051 0.000 0.868 366 D CB 0.000 40.829 40.800 0.049 0.000 0.688 366 D HN 0.000 nan 8.370 nan 0.000 0.683