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 1cq6_1_A DATA FIRST_RESID 5 DATA SEQUENCE MFENITAAPA DPILGLADLF RADERPGKIN LGIGVYKDET GKTPVLTSVK DATA SEQUENCE KAEQYLLENE XTTKNYLGID GIPEFGRCTQ ELLFGKGSAL INDKRARTAQ DATA SEQUENCE TPGGTGALRV AADFLAKNTS VKXXRXXXVW VSNPSWPNHK SVFNSAGLXE DATA SEQUENCE VREYAYYDAE NHTLDFDALI NSLNEAQAGD VVLFHGCCHN PTGIDPTLEQ DATA SEQUENCE WQTLAQLSVE KGWLPLFDFA YQGFARGXLE EDAEGLRAFA AMHKELIVAS DATA SEQUENCE SYSKNFGLYN ERVGACTLVA ADSETVDRAF SQMKAAIRAN YSNPPAHGAS DATA SEQUENCE VVATILSNDA LRAIWEQELT DMRQRIQRMR QLFVNTLQEK GANRDFSFII DATA SEQUENCE KQNGMFSFSG LTKEQVLRLR EEFGVYAVAS GRVNVAGMTP DNMAPLCEAI DATA SEQUENCE VAXVL 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.164 176.300 -0.226 0.000 1.140 5 M CA 0.000 55.073 55.300 -0.378 0.000 0.988 5 M CB 0.000 32.309 32.600 -0.486 0.000 1.302 6 F N 1.222 121.173 119.950 0.002 0.000 2.749 6 F HA 0.233 4.772 4.527 0.019 0.000 0.300 6 F C 2.165 177.966 175.800 0.002 0.000 1.103 6 F CA 0.598 58.599 58.000 0.002 0.000 1.342 6 F CB -0.483 38.518 39.000 0.003 0.000 1.098 6 F HN 0.251 nan 8.300 nan 0.000 0.586 7 E N 0.186 120.462 120.200 0.127 0.000 2.331 7 E HA -0.239 4.122 4.350 0.019 0.000 0.199 7 E C 0.475 177.113 176.600 0.063 0.000 1.008 7 E CA 1.463 57.910 56.400 0.079 0.000 0.843 7 E CB -0.653 29.068 29.700 0.034 0.000 0.761 7 E HN 0.410 nan 8.360 nan 0.000 0.507 8 N N -0.115 118.625 118.700 0.067 0.000 2.177 8 N HA 0.248 5.000 4.740 0.019 0.000 0.218 8 N C -0.266 175.277 175.510 0.054 0.000 1.182 8 N CA -0.263 52.816 53.050 0.048 0.000 0.882 8 N CB 0.646 39.152 38.487 0.032 0.000 1.052 8 N HN 0.056 nan 8.380 nan 0.000 0.519 9 I N 1.096 121.714 120.570 0.079 0.000 2.752 9 I HA -0.094 4.087 4.170 0.019 0.000 0.289 9 I C 0.944 177.083 176.117 0.035 0.000 1.197 9 I CA 0.498 61.837 61.300 0.064 0.000 1.432 9 I CB 0.581 38.626 38.000 0.074 0.000 1.359 9 I HN 0.081 nan 8.210 nan 0.000 0.571 10 T N 6.268 120.837 114.554 0.024 0.000 2.794 10 T HA 0.428 4.790 4.350 0.019 0.000 0.296 10 T C 0.214 174.918 174.700 0.006 0.000 0.949 10 T CA -0.852 61.257 62.100 0.014 0.000 1.101 10 T CB 0.463 69.337 68.868 0.010 0.000 0.905 10 T HN 0.663 nan 8.240 nan 0.000 0.516 11 A N 4.558 127.380 122.820 0.004 0.000 2.492 11 A HA 0.589 4.920 4.320 0.019 0.000 0.254 11 A C 0.985 178.566 177.584 -0.005 0.000 1.091 11 A CA -0.159 51.877 52.037 -0.002 0.000 0.768 11 A CB -0.538 18.462 19.000 0.000 0.000 1.028 11 A HN 1.339 nan 8.150 nan 0.000 0.498 12 A N 4.787 127.602 122.820 -0.009 0.000 2.445 12 A HA 0.550 4.881 4.320 0.019 0.000 0.242 12 A C -1.157 176.421 177.584 -0.009 0.000 1.075 12 A CA -0.809 51.221 52.037 -0.011 0.000 0.777 12 A CB -0.477 18.513 19.000 -0.017 0.000 1.013 12 A HN 0.827 nan 8.150 nan 0.000 0.493 13 P HA 0.472 nan 4.420 nan 0.000 0.276 13 P C -0.365 176.930 177.300 -0.008 0.000 1.252 13 P CA -0.238 62.858 63.100 -0.007 0.000 0.802 13 P CB 0.956 32.650 31.700 -0.010 0.000 1.035 14 A N 1.209 124.028 122.820 -0.002 0.000 2.440 14 A HA 0.108 4.439 4.320 0.019 0.000 0.251 14 A C 0.518 178.100 177.584 -0.004 0.000 1.089 14 A CA -0.345 51.694 52.037 0.002 0.000 0.779 14 A CB -0.293 18.715 19.000 0.014 0.000 1.022 14 A HN 0.666 nan 8.150 nan 0.000 0.492 15 D N 3.303 123.700 120.400 -0.005 0.000 2.424 15 D HA 0.059 4.711 4.640 0.019 0.000 0.244 15 D C -1.135 175.163 176.300 -0.003 0.000 1.134 15 D CA -1.111 52.879 54.000 -0.016 0.000 0.881 15 D CB 1.050 41.842 40.800 -0.014 0.000 1.191 15 D HN 0.310 nan 8.370 nan 0.000 0.445 16 P HA -0.126 nan 4.420 nan 0.000 0.220 16 P C 1.422 178.734 177.300 0.020 0.000 1.144 16 P CA 1.038 64.138 63.100 0.001 0.000 0.800 16 P CB 0.482 32.172 31.700 -0.015 0.000 0.772 17 I N -1.621 118.964 120.570 0.025 0.000 3.136 17 I HA -0.036 4.145 4.170 0.019 0.000 0.262 17 I C 2.608 178.758 176.117 0.056 0.000 1.132 17 I CA 0.207 61.535 61.300 0.046 0.000 1.450 17 I CB -0.454 37.585 38.000 0.066 0.000 1.315 17 I HN -0.226 nan 8.210 nan 0.000 0.460 18 L N 1.028 122.282 121.223 0.051 0.000 1.989 18 L HA -0.120 4.231 4.340 0.019 0.000 0.211 18 L C 2.519 179.426 176.870 0.063 0.000 1.071 18 L CA 1.827 56.699 54.840 0.052 0.000 0.749 18 L CB -1.485 40.599 42.059 0.041 0.000 0.890 18 L HN 0.341 nan 8.230 nan 0.000 0.431 19 G N -0.244 108.589 108.800 0.055 0.000 2.615 19 G HA2 -0.155 3.817 3.960 0.019 0.000 0.213 19 G HA3 -0.155 3.817 3.960 0.019 0.000 0.213 19 G C 1.504 176.466 174.900 0.102 0.000 1.135 19 G CA 0.185 45.324 45.100 0.065 0.000 0.772 19 G HN 0.152 nan 8.290 nan 0.000 0.542 20 L N -0.054 121.240 121.223 0.118 0.000 2.185 20 L HA 0.225 4.576 4.340 0.019 0.000 0.198 20 L C 3.086 180.107 176.870 0.252 0.000 1.079 20 L CA 1.533 56.486 54.840 0.187 0.000 0.780 20 L CB -0.949 41.195 42.059 0.142 0.000 0.955 20 L HN 0.299 nan 8.230 nan 0.000 0.462 21 A N -0.269 122.647 122.820 0.160 0.000 1.902 21 A HA -0.272 4.059 4.320 0.019 0.000 0.217 21 A C 1.798 179.490 177.584 0.181 0.000 1.181 21 A CA 2.039 54.178 52.037 0.171 0.000 0.623 21 A CB -0.810 18.246 19.000 0.092 0.000 0.818 21 A HN 0.486 nan 8.150 nan 0.000 0.443 22 D N -0.826 119.649 120.400 0.124 0.000 2.228 22 D HA -0.139 4.512 4.640 0.019 0.000 0.203 22 D C 1.697 178.056 176.300 0.099 0.000 0.988 22 D CA 1.112 55.166 54.000 0.090 0.000 0.864 22 D CB -0.025 40.816 40.800 0.067 0.000 0.928 22 D HN 0.467 nan 8.370 nan 0.000 0.469 23 L N -1.055 120.265 121.223 0.160 0.000 2.316 23 L HA 0.046 4.397 4.340 0.019 0.000 0.207 23 L C 1.764 178.740 176.870 0.178 0.000 1.070 23 L CA 0.159 55.106 54.840 0.179 0.000 0.820 23 L CB -0.074 42.132 42.059 0.245 0.000 0.992 23 L HN 0.006 nan 8.230 nan 0.000 0.466 24 F N 1.704 121.653 119.950 -0.002 0.000 2.091 24 F HA -0.239 4.298 4.527 0.018 0.000 0.299 24 F C 1.880 177.543 175.800 -0.228 0.000 1.103 24 F CA 1.336 59.093 58.000 -0.405 0.000 1.228 24 F CB -0.298 38.420 39.000 -0.471 0.000 0.984 24 F HN -0.062 nan 8.300 nan 0.000 0.477 25 R N 0.218 120.635 120.500 -0.138 0.000 4.559 25 R HA 0.352 4.703 4.340 0.019 0.000 0.177 25 R C 0.002 176.221 176.300 -0.136 0.000 1.875 25 R CA 0.839 56.831 56.100 -0.180 0.000 1.509 25 R CB -0.746 29.532 30.300 -0.037 0.000 1.395 25 R HN 0.400 nan 8.270 nan 0.000 0.830 26 A N 0.809 123.514 122.820 -0.192 0.000 2.380 26 A HA -0.033 4.298 4.320 0.019 0.000 0.178 26 A C -0.304 177.214 177.584 -0.110 0.000 2.395 26 A CA -0.195 51.779 52.037 -0.105 0.000 1.371 26 A CB -0.119 18.863 19.000 -0.031 0.000 1.141 26 A HN 0.459 nan 8.150 nan 0.000 0.399 27 D N 1.540 121.837 120.400 -0.172 0.000 2.522 27 D HA 0.369 5.020 4.640 0.019 0.000 0.218 27 D C 1.342 177.538 176.300 -0.172 0.000 1.149 27 D CA 0.458 54.394 54.000 -0.107 0.000 0.981 27 D CB 0.645 41.452 40.800 0.013 0.000 1.041 27 D HN 0.469 nan 8.370 nan 0.000 0.518 28 E N 2.712 122.837 120.200 -0.125 0.000 2.164 28 E HA -0.318 4.043 4.350 0.019 0.000 0.206 28 E C 0.207 176.752 176.600 -0.092 0.000 1.032 28 E CA 1.124 57.456 56.400 -0.114 0.000 0.832 28 E CB -0.550 29.110 29.700 -0.068 0.000 0.742 28 E HN 0.358 nan 8.360 nan 0.000 0.460 29 R N 2.534 123.005 120.500 -0.048 0.000 3.841 29 R HA -0.107 4.244 4.340 0.019 0.000 0.164 29 R C -1.927 174.370 176.300 -0.004 0.000 0.560 29 R CA 0.271 56.368 56.100 -0.005 0.000 0.881 29 R CB -0.851 29.475 30.300 0.045 0.000 1.050 29 R HN 0.423 nan 8.270 nan 0.000 0.289 30 P HA 0.007 nan 4.420 nan 0.000 0.271 30 P C 0.581 177.906 177.300 0.041 0.000 1.233 30 P CA 0.590 63.697 63.100 0.011 0.000 0.764 30 P CB 1.178 32.884 31.700 0.010 0.000 0.825 31 G N 3.386 112.215 108.800 0.048 0.000 2.168 31 G HA2 -0.196 3.776 3.960 0.019 0.000 0.197 31 G HA3 -0.196 3.776 3.960 0.019 0.000 0.197 31 G C 0.117 175.086 174.900 0.115 0.000 0.997 31 G CA -0.214 44.930 45.100 0.074 0.000 0.658 31 G HN 0.698 nan 8.290 nan 0.000 0.513 32 K N 1.510 121.984 120.400 0.122 0.000 2.163 32 K HA 0.397 4.729 4.320 0.019 0.000 0.267 32 K C 0.663 177.456 176.600 0.321 0.000 1.098 32 K CA -0.222 56.198 56.287 0.222 0.000 1.062 32 K CB 0.078 32.640 32.500 0.103 0.000 1.033 32 K HN 0.393 nan 8.250 nan 0.000 0.396 33 I N 2.111 122.820 120.570 0.232 0.000 2.882 33 I HA 0.009 4.191 4.170 0.019 0.000 0.286 33 I C 0.356 176.460 176.117 -0.022 0.000 1.139 33 I CA -0.411 60.956 61.300 0.113 0.000 1.379 33 I CB 0.497 38.540 38.000 0.071 0.000 1.410 33 I HN 0.661 nan 8.210 nan 0.000 0.594 34 N N 5.039 123.589 118.700 -0.250 0.000 2.480 34 N HA 0.360 5.112 4.740 0.019 0.000 0.289 34 N C -0.768 174.575 175.510 -0.278 0.000 1.073 34 N CA -0.494 52.229 53.050 -0.545 0.000 0.885 34 N CB 1.403 39.105 38.487 -1.309 0.000 1.421 34 N HN 0.563 nan 8.380 nan 0.000 0.503 35 L N 2.176 123.307 121.223 -0.154 0.000 3.014 35 L HA 0.440 4.791 4.340 0.019 0.000 0.263 35 L C 1.636 178.487 176.870 -0.032 0.000 1.207 35 L CA -0.239 54.545 54.840 -0.094 0.000 1.017 35 L CB 0.648 42.667 42.059 -0.065 0.000 1.360 35 L HN 0.588 nan 8.230 nan 0.000 0.560 36 G N 1.617 110.387 108.800 -0.050 0.000 2.658 36 G HA2 -0.051 3.921 3.960 0.019 0.000 0.217 36 G HA3 -0.051 3.921 3.960 0.019 0.000 0.217 36 G C 0.865 175.791 174.900 0.043 0.000 1.319 36 G CA -0.049 45.059 45.100 0.013 0.000 0.885 36 G HN 0.320 nan 8.290 nan 0.000 0.553 37 I N 2.164 122.728 120.570 -0.009 0.000 3.274 37 I HA -0.030 4.151 4.170 0.019 0.000 0.215 37 I C 1.410 177.554 176.117 0.045 0.000 1.020 37 I CA -0.522 60.775 61.300 -0.006 0.000 2.384 37 I CB -1.613 36.338 38.000 -0.082 0.000 1.051 37 I HN 0.086 nan 8.210 nan 0.000 0.461 38 G N 4.683 113.601 108.800 0.196 0.000 3.250 38 G HA2 0.198 4.169 3.960 0.019 0.000 0.216 38 G HA3 0.198 4.169 3.960 0.019 0.000 0.216 38 G C 0.339 175.288 174.900 0.082 0.000 1.091 38 G CA -0.134 45.162 45.100 0.327 0.000 1.654 38 G HN 0.507 nan 8.290 nan 0.000 0.551 39 V N -0.087 119.785 119.914 -0.071 0.000 2.581 39 V HA 0.354 4.485 4.120 0.019 0.000 0.303 39 V C -0.293 175.771 176.094 -0.050 0.000 1.041 39 V CA -1.373 60.803 62.300 -0.207 0.000 0.907 39 V CB 1.701 33.266 31.823 -0.430 0.000 0.994 39 V HN 0.399 nan 8.190 nan 0.000 0.442 40 Y N 4.897 125.216 120.300 0.032 0.000 2.336 40 Y HA 0.426 4.987 4.550 0.018 0.000 0.331 40 Y C 0.226 176.154 175.900 0.048 0.000 1.211 40 Y CA 0.119 58.255 58.100 0.060 0.000 1.346 40 Y CB 0.569 39.146 38.460 0.195 0.000 1.271 40 Y HN 0.513 nan 8.280 nan 0.000 0.538 41 K N 5.168 125.057 120.400 -0.853 0.000 2.507 41 K HA 0.186 4.517 4.320 0.019 0.000 0.251 41 K C -1.157 175.021 176.600 -0.702 0.000 0.943 41 K CA -1.022 54.963 56.287 -0.502 0.000 0.794 41 K CB 1.396 33.722 32.500 -0.290 0.000 1.188 41 K HN 0.774 nan 8.250 nan 0.000 0.428 42 D N 1.228 121.512 120.400 -0.193 0.000 2.356 42 D HA -0.044 4.607 4.640 0.019 0.000 0.258 42 D C 0.669 176.931 176.300 -0.064 0.000 1.279 42 D CA -0.077 53.913 54.000 -0.017 0.000 1.016 42 D CB 0.520 41.422 40.800 0.169 0.000 1.107 42 D HN 0.383 nan 8.370 nan 0.000 0.544 43 E N -1.364 118.836 120.200 -0.001 0.000 2.455 43 E HA -0.086 4.275 4.350 0.019 0.000 0.202 43 E C 0.839 177.431 176.600 -0.014 0.000 1.045 43 E CA 1.016 57.409 56.400 -0.012 0.000 0.872 43 E CB -0.323 29.383 29.700 0.009 0.000 0.792 43 E HN 0.521 nan 8.360 nan 0.000 0.542 44 T N -1.171 113.378 114.554 -0.008 0.000 3.023 44 T HA 0.243 4.604 4.350 0.019 0.000 0.253 44 T C 1.091 175.783 174.700 -0.014 0.000 1.038 44 T CA 0.364 62.462 62.100 -0.003 0.000 0.962 44 T CB 0.951 69.827 68.868 0.013 0.000 1.018 44 T HN 0.274 nan 8.240 nan 0.000 0.521 45 G N 1.951 110.727 108.800 -0.040 0.000 2.291 45 G HA2 -0.203 3.768 3.960 0.019 0.000 0.271 45 G HA3 -0.203 3.768 3.960 0.019 0.000 0.271 45 G C -0.265 174.620 174.900 -0.025 0.000 1.099 45 G CA -0.043 45.025 45.100 -0.053 0.000 0.919 45 G HN 0.508 nan 8.290 nan 0.000 0.496 46 K N -0.260 120.135 120.400 -0.008 0.000 2.426 46 K HA 0.755 5.087 4.320 0.019 0.000 0.251 46 K C -0.158 176.484 176.600 0.071 0.000 0.941 46 K CA -0.514 55.791 56.287 0.031 0.000 0.808 46 K CB 1.470 33.997 32.500 0.045 0.000 1.265 46 K HN 0.003 nan 8.250 nan 0.000 0.432 47 T N 5.201 119.813 114.554 0.096 0.000 3.042 47 T HA 0.358 4.719 4.350 0.019 0.000 0.356 47 T C -2.253 172.557 174.700 0.184 0.000 1.233 47 T CA -1.137 61.072 62.100 0.182 0.000 1.038 47 T CB 0.503 69.460 68.868 0.149 0.000 1.089 47 T HN 0.460 nan 8.240 nan 0.000 0.531 48 P HA 0.405 nan 4.420 nan 0.000 0.278 48 P C -0.369 177.017 177.300 0.143 0.000 1.266 48 P CA -0.596 62.587 63.100 0.139 0.000 0.807 48 P CB 1.080 32.849 31.700 0.116 0.000 1.094 49 V N 2.222 122.201 119.914 0.109 0.000 2.406 49 V HA 0.229 4.361 4.120 0.019 0.000 0.272 49 V C 0.234 176.372 176.094 0.073 0.000 1.043 49 V CA -0.792 61.568 62.300 0.099 0.000 0.915 49 V CB -0.296 31.583 31.823 0.093 0.000 0.988 49 V HN 0.357 nan 8.190 nan 0.000 0.466 50 L N 5.392 126.652 121.223 0.062 0.000 2.536 50 L HA 0.031 4.382 4.340 0.019 0.000 0.294 50 L C 1.926 178.818 176.870 0.036 0.000 1.257 50 L CA 0.542 55.403 54.840 0.036 0.000 0.850 50 L CB 0.152 42.229 42.059 0.030 0.000 1.105 50 L HN 0.828 nan 8.230 nan 0.000 0.517 51 T N -0.463 114.103 114.554 0.020 0.000 2.777 51 T HA -0.139 4.222 4.350 0.019 0.000 0.266 51 T C 1.921 176.635 174.700 0.022 0.000 1.040 51 T CA 1.543 63.655 62.100 0.019 0.000 1.141 51 T CB -0.074 68.798 68.868 0.006 0.000 0.868 51 T HN 0.851 nan 8.240 nan 0.000 0.444 52 S N 2.215 117.930 115.700 0.025 0.000 2.359 52 S HA -0.149 4.332 4.470 0.019 0.000 0.224 52 S C 2.363 176.974 174.600 0.018 0.000 1.035 52 S CA 1.396 59.611 58.200 0.026 0.000 1.018 52 S CB -1.219 62.018 63.200 0.061 0.000 0.876 52 S HN 0.493 nan 8.310 nan 0.000 0.448 53 V N 0.865 120.798 119.914 0.032 0.000 2.427 53 V HA -0.019 4.112 4.120 0.019 0.000 0.248 53 V C 2.324 178.442 176.094 0.039 0.000 1.051 53 V CA 2.167 64.488 62.300 0.036 0.000 1.048 53 V CB -0.890 30.974 31.823 0.068 0.000 0.666 53 V HN 0.323 nan 8.190 nan 0.000 0.456 54 K N 0.755 121.183 120.400 0.045 0.000 2.057 54 K HA -0.112 4.219 4.320 0.019 0.000 0.207 54 K C 2.243 178.871 176.600 0.047 0.000 1.049 54 K CA 1.952 58.269 56.287 0.050 0.000 0.931 54 K CB -0.368 32.158 32.500 0.044 0.000 0.714 54 K HN 0.575 nan 8.250 nan 0.000 0.440 55 K N -0.609 119.812 120.400 0.036 0.000 2.057 55 K HA -0.056 4.275 4.320 0.019 0.000 0.206 55 K C 2.081 178.714 176.600 0.055 0.000 1.050 55 K CA 1.149 57.460 56.287 0.040 0.000 0.935 55 K CB -0.161 32.353 32.500 0.023 0.000 0.715 55 K HN 0.189 nan 8.250 nan 0.000 0.439 56 A N 1.669 124.506 122.820 0.027 0.000 1.933 56 A HA -0.208 4.123 4.320 0.019 0.000 0.218 56 A C 1.846 179.466 177.584 0.061 0.000 1.175 56 A CA 1.495 53.544 52.037 0.020 0.000 0.628 56 A CB -0.350 18.625 19.000 -0.042 0.000 0.814 56 A HN 0.302 nan 8.150 nan 0.000 0.444 57 E N -1.051 119.179 120.200 0.050 0.000 2.150 57 E HA -0.231 4.130 4.350 0.019 0.000 0.193 57 E C 2.209 178.865 176.600 0.094 0.000 0.985 57 E CA 1.251 57.700 56.400 0.080 0.000 0.814 57 E CB -0.084 29.694 29.700 0.130 0.000 0.752 57 E HN 0.696 nan 8.360 nan 0.000 0.466 58 Q N 0.345 120.197 119.800 0.087 0.000 2.046 58 Q HA -0.213 4.138 4.340 0.019 0.000 0.200 58 Q C 1.843 177.885 176.000 0.069 0.000 0.975 58 Q CA 1.517 57.361 55.803 0.068 0.000 0.836 58 Q CB -0.564 28.212 28.738 0.062 0.000 0.896 58 Q HN 0.397 nan 8.270 nan 0.000 0.428 59 Y N 0.285 120.581 120.300 -0.007 0.000 2.114 59 Y HA -0.256 4.304 4.550 0.017 0.000 0.282 59 Y C 1.738 177.629 175.900 -0.015 0.000 1.165 59 Y CA 2.054 60.145 58.100 -0.014 0.000 1.148 59 Y CB -0.236 38.210 38.460 -0.024 0.000 0.972 59 Y HN 0.166 nan 8.280 nan 0.000 0.504 60 L N -0.809 120.485 121.223 0.119 0.000 1.989 60 L HA -0.244 4.107 4.340 0.019 0.000 0.211 60 L C 2.477 179.323 176.870 -0.039 0.000 1.071 60 L CA 1.367 56.227 54.840 0.033 0.000 0.749 60 L CB -0.980 41.112 42.059 0.055 0.000 0.890 60 L HN 0.345 nan 8.230 nan 0.000 0.431 61 L N 0.144 121.367 121.223 -0.000 0.000 2.089 61 L HA -0.253 4.098 4.340 0.019 0.000 0.213 61 L C 2.289 179.121 176.870 -0.063 0.000 1.079 61 L CA 1.867 56.700 54.840 -0.012 0.000 0.758 61 L CB -0.547 41.517 42.059 0.009 0.000 0.891 61 L HN 0.266 nan 8.230 nan 0.000 0.433 62 E N -0.929 119.201 120.200 -0.117 0.000 2.076 62 E HA -0.117 4.244 4.350 0.019 0.000 0.190 62 E C 1.835 178.315 176.600 -0.199 0.000 0.979 62 E CA 1.320 57.629 56.400 -0.152 0.000 0.807 62 E CB -0.120 29.476 29.700 -0.173 0.000 0.761 62 E HN 0.637 nan 8.360 nan 0.000 0.454 63 N N 0.393 118.903 118.700 -0.317 0.000 2.333 63 N HA -0.022 4.729 4.740 0.019 0.000 0.178 63 N C 0.484 175.904 175.510 -0.149 0.000 1.018 63 N CA 0.145 53.019 53.050 -0.293 0.000 0.882 63 N CB 0.292 38.463 38.487 -0.527 0.000 0.984 63 N HN 0.062 nan 8.380 nan 0.000 0.434 67 T N 0.252 114.790 114.554 -0.027 0.000 2.853 67 T HA 0.579 4.940 4.350 0.019 0.000 0.311 67 T C -1.064 173.614 174.700 -0.037 0.000 1.307 67 T CA -0.599 61.482 62.100 -0.030 0.000 1.019 67 T CB 1.819 70.673 68.868 -0.023 0.000 1.264 67 T HN -0.069 nan 8.240 nan 0.000 0.497 68 K N 1.729 122.095 120.400 -0.057 0.000 2.374 68 K HA 0.206 4.537 4.320 0.019 0.000 0.202 68 K C 0.836 177.362 176.600 -0.124 0.000 1.040 68 K CA -0.273 55.966 56.287 -0.079 0.000 1.085 68 K CB -0.158 32.287 32.500 -0.091 0.000 0.873 68 K HN 0.634 nan 8.250 nan 0.000 0.539 69 N N 1.127 119.766 118.700 -0.102 0.000 2.237 69 N HA -0.143 4.609 4.740 0.019 0.000 0.245 69 N C -0.540 174.930 175.510 -0.068 0.000 1.239 69 N CA 0.233 53.218 53.050 -0.109 0.000 0.842 69 N CB 0.301 38.778 38.487 -0.016 0.000 1.089 69 N HN -0.100 nan 8.380 nan 0.000 0.454 70 Y N 1.635 121.939 120.300 0.007 0.000 2.986 70 Y HA -0.105 4.458 4.550 0.023 0.000 0.342 70 Y C 0.958 176.864 175.900 0.010 0.000 1.275 70 Y CA 0.462 58.568 58.100 0.010 0.000 1.527 70 Y CB 0.304 38.771 38.460 0.012 0.000 1.296 70 Y HN 0.305 nan 8.280 nan 0.000 0.628 71 L N 1.677 123.025 121.223 0.208 0.000 2.431 71 L HA 0.500 4.851 4.340 0.019 0.000 0.260 71 L C 1.110 178.045 176.870 0.108 0.000 1.098 71 L CA -0.765 54.145 54.840 0.116 0.000 0.800 71 L CB 0.687 42.790 42.059 0.074 0.000 1.210 71 L HN 0.814 nan 8.230 nan 0.000 0.465 72 G N 0.115 108.961 108.800 0.078 0.000 2.636 72 G HA2 0.147 4.119 3.960 0.019 0.000 0.246 72 G HA3 0.147 4.119 3.960 0.019 0.000 0.246 72 G C 1.014 175.951 174.900 0.061 0.000 1.216 72 G CA -0.577 44.561 45.100 0.064 0.000 0.854 72 G HN 0.513 nan 8.290 nan 0.000 0.572 73 I N 0.884 121.472 120.570 0.031 0.000 2.335 73 I HA -0.131 4.050 4.170 0.019 0.000 0.251 73 I C 2.108 178.255 176.117 0.050 0.000 1.129 73 I CA 1.494 62.799 61.300 0.009 0.000 1.402 73 I CB -0.723 37.239 38.000 -0.063 0.000 1.069 73 I HN 0.630 nan 8.210 nan 0.000 0.424 74 D N 0.302 120.759 120.400 0.095 0.000 2.340 74 D HA 0.164 4.816 4.640 0.019 0.000 0.220 74 D C 1.245 177.640 176.300 0.159 0.000 1.039 74 D CA 0.848 54.960 54.000 0.187 0.000 0.866 74 D CB 0.108 41.127 40.800 0.366 0.000 0.913 74 D HN 0.365 nan 8.370 nan 0.000 0.523 75 G N 0.902 109.762 108.800 0.100 0.000 2.527 75 G HA2 -0.227 3.745 3.960 0.019 0.000 0.227 75 G HA3 -0.227 3.745 3.960 0.019 0.000 0.227 75 G C -0.522 174.407 174.900 0.049 0.000 1.291 75 G CA -0.277 44.849 45.100 0.042 0.000 0.904 75 G HN 0.291 nan 8.290 nan 0.000 0.577 76 I N 2.978 123.557 120.570 0.016 0.000 2.379 76 I HA 0.197 4.378 4.170 0.019 0.000 0.290 76 I C -1.019 175.173 176.117 0.126 0.000 1.063 76 I CA -1.676 59.657 61.300 0.055 0.000 1.351 76 I CB 1.721 39.733 38.000 0.019 0.000 1.410 76 I HN 0.277 nan 8.210 nan 0.000 0.505 77 P HA -0.219 nan 4.420 nan 0.000 0.215 77 P C 1.308 178.644 177.300 0.059 0.000 1.163 77 P CA 1.273 64.415 63.100 0.070 0.000 0.894 77 P CB 0.196 31.922 31.700 0.045 0.000 0.791 78 E N -1.734 118.492 120.200 0.044 0.000 2.160 78 E HA -0.185 4.176 4.350 0.019 0.000 0.195 78 E C 1.859 178.458 176.600 -0.002 0.000 0.991 78 E CA 0.843 57.246 56.400 0.005 0.000 0.810 78 E CB -0.724 28.968 29.700 -0.013 0.000 0.742 78 E HN 0.267 nan 8.360 nan 0.000 0.466 79 F N 1.040 120.935 119.950 -0.092 0.000 2.031 79 F HA -0.128 4.409 4.527 0.017 0.000 0.295 79 F C 2.319 178.074 175.800 -0.075 0.000 1.133 79 F CA 2.125 60.054 58.000 -0.118 0.000 1.188 79 F CB -0.767 38.171 39.000 -0.104 0.000 0.974 79 F HN 0.016 nan 8.300 nan 0.000 0.473 80 G N 0.267 109.138 108.800 0.120 0.000 2.469 80 G HA2 -0.364 3.607 3.960 0.019 0.000 0.219 80 G HA3 -0.364 3.607 3.960 0.019 0.000 0.219 80 G C 1.833 176.674 174.900 -0.098 0.000 1.150 80 G CA 1.013 46.119 45.100 0.011 0.000 0.763 80 G HN 0.418 nan 8.290 nan 0.000 0.561 81 R N -0.433 120.023 120.500 -0.073 0.000 2.073 81 R HA -0.100 4.251 4.340 0.019 0.000 0.234 81 R C 2.624 178.849 176.300 -0.125 0.000 1.134 81 R CA 1.835 57.889 56.100 -0.076 0.000 0.952 81 R CB -0.726 29.544 30.300 -0.051 0.000 0.850 81 R HN 0.384 nan 8.270 nan 0.000 0.433 82 C N -0.158 119.029 119.300 -0.187 0.000 2.432 82 C HA -0.093 4.379 4.460 0.019 0.000 0.277 82 C C 3.034 177.870 174.990 -0.257 0.000 1.249 82 C CA 1.524 60.407 59.018 -0.226 0.000 1.725 82 C CB -1.007 26.554 27.740 -0.297 0.000 2.028 82 C HN 0.725 nan 8.230 nan 0.000 0.477 83 T N -0.634 113.705 114.554 -0.358 0.000 2.803 83 T HA -0.262 4.099 4.350 0.019 0.000 0.269 83 T C 1.768 176.294 174.700 -0.291 0.000 1.052 83 T CA 2.087 64.001 62.100 -0.310 0.000 1.136 83 T CB -0.360 68.284 68.868 -0.373 0.000 0.864 83 T HN 0.686 nan 8.240 nan 0.000 0.467 84 Q N 0.230 119.893 119.800 -0.228 0.000 2.020 84 Q HA -0.107 4.245 4.340 0.019 0.000 0.202 84 Q C 2.401 178.300 176.000 -0.167 0.000 0.982 84 Q CA 2.044 57.739 55.803 -0.181 0.000 0.838 84 Q CB -0.085 28.637 28.738 -0.027 0.000 0.899 84 Q HN 0.711 nan 8.270 nan 0.000 0.423 85 E N 0.114 120.251 120.200 -0.105 0.000 2.153 85 E HA -0.188 4.174 4.350 0.019 0.000 0.194 85 E C 2.054 178.594 176.600 -0.100 0.000 0.988 85 E CA 0.732 57.091 56.400 -0.067 0.000 0.811 85 E CB -0.060 29.607 29.700 -0.054 0.000 0.746 85 E HN 0.379 nan 8.360 nan 0.000 0.466 86 L N 0.324 121.458 121.223 -0.149 0.000 2.056 86 L HA -0.191 4.160 4.340 0.019 0.000 0.207 86 L C 2.070 178.815 176.870 -0.208 0.000 1.078 86 L CA 0.584 55.339 54.840 -0.141 0.000 0.749 86 L CB -0.036 41.947 42.059 -0.128 0.000 0.901 86 L HN 0.186 nan 8.230 nan 0.000 0.433 87 L N -1.273 119.741 121.223 -0.348 0.000 2.013 87 L HA -0.100 4.251 4.340 0.019 0.000 0.204 87 L C 2.055 178.707 176.870 -0.363 0.000 1.081 87 L CA 1.841 56.387 54.840 -0.490 0.000 0.751 87 L CB -1.063 40.442 42.059 -0.923 0.000 0.901 87 L HN 0.048 nan 8.230 nan 0.000 0.440 88 F N -0.240 119.678 119.950 -0.053 0.000 2.710 88 F HA 0.434 4.973 4.527 0.020 0.000 0.298 88 F C 1.466 177.245 175.800 -0.035 0.000 1.137 88 F CA 0.216 58.190 58.000 -0.043 0.000 1.444 88 F CB -1.089 37.890 39.000 -0.035 0.000 1.111 88 F HN 0.188 nan 8.300 nan 0.000 0.580 89 G N 0.304 109.148 108.800 0.073 0.000 2.655 89 G HA2 -0.114 3.857 3.960 0.019 0.000 0.680 89 G HA3 -0.114 3.857 3.960 0.019 0.000 0.680 89 G C -1.092 173.835 174.900 0.044 0.000 1.302 89 G CA -1.320 43.806 45.100 0.044 0.000 0.872 89 G HN 0.104 nan 8.290 nan 0.000 0.540 90 K N 0.413 120.827 120.400 0.023 0.000 2.213 90 K HA 0.654 4.985 4.320 0.019 0.000 0.270 90 K C 1.001 177.613 176.600 0.019 0.000 1.002 90 K CA 0.600 56.896 56.287 0.016 0.000 0.868 90 K CB 1.328 33.830 32.500 0.003 0.000 1.093 90 K HN 2.294 nan 8.250 nan 0.000 0.454 91 G N 1.313 110.124 108.800 0.019 0.000 2.143 91 G HA2 -0.307 3.665 3.960 0.019 0.000 0.249 91 G HA3 -0.307 3.665 3.960 0.019 0.000 0.249 91 G C 0.172 175.084 174.900 0.019 0.000 0.981 91 G CA 0.351 45.460 45.100 0.015 0.000 0.665 91 G HN 0.694 nan 8.290 nan 0.000 0.528 92 S N 0.094 115.815 115.700 0.035 0.000 2.549 92 S HA 0.648 5.129 4.470 0.019 0.000 0.283 92 S C 1.935 176.540 174.600 0.009 0.000 1.320 92 S CA 0.607 58.829 58.200 0.037 0.000 1.058 92 S CB 1.299 64.556 63.200 0.094 0.000 0.882 92 S HN 1.765 nan 8.310 nan 0.000 0.498 93 A N 5.266 128.079 122.820 -0.011 0.000 1.869 93 A HA -0.119 4.212 4.320 0.019 0.000 0.218 93 A C 2.252 179.806 177.584 -0.048 0.000 1.203 93 A CA 2.088 54.110 52.037 -0.026 0.000 0.638 93 A CB -1.430 17.553 19.000 -0.028 0.000 0.831 93 A HN 1.345 nan 8.150 nan 0.000 0.450 94 L N -2.233 118.930 121.223 -0.100 0.000 2.351 94 L HA -0.132 4.219 4.340 0.019 0.000 0.220 94 L C 2.176 178.986 176.870 -0.100 0.000 1.127 94 L CA 1.309 56.056 54.840 -0.154 0.000 0.786 94 L CB -0.798 41.059 42.059 -0.337 0.000 0.914 94 L HN 0.369 nan 8.230 nan 0.000 0.443 95 I N 1.040 121.590 120.570 -0.034 0.000 2.260 95 I HA -0.172 4.009 4.170 0.019 0.000 0.237 95 I C 2.137 178.252 176.117 -0.004 0.000 1.075 95 I CA 1.453 62.763 61.300 0.017 0.000 1.376 95 I CB -0.375 37.659 38.000 0.058 0.000 1.107 95 I HN 0.314 nan 8.210 nan 0.000 0.420 96 N N 0.920 119.618 118.700 -0.004 0.000 2.192 96 N HA -0.218 4.533 4.740 0.019 0.000 0.188 96 N C 1.104 176.607 175.510 -0.012 0.000 1.013 96 N CA 1.328 54.374 53.050 -0.006 0.000 0.863 96 N CB -0.054 38.430 38.487 -0.004 0.000 0.990 96 N HN 0.308 nan 8.380 nan 0.000 0.430 97 D N 0.409 120.797 120.400 -0.020 0.000 2.277 97 D HA -0.024 4.627 4.640 0.019 0.000 0.208 97 D C 0.241 176.528 176.300 -0.021 0.000 0.962 97 D CA 0.755 54.742 54.000 -0.021 0.000 0.865 97 D CB 0.232 41.016 40.800 -0.027 0.000 0.939 97 D HN -0.003 nan 8.370 nan 0.000 0.510 98 K N -0.450 119.934 120.400 -0.027 0.000 3.263 98 K HA -0.171 4.160 4.320 0.019 0.000 0.277 98 K C 0.546 177.123 176.600 -0.037 0.000 1.207 98 K CA 0.195 56.465 56.287 -0.029 0.000 0.818 98 K CB -2.274 30.214 32.500 -0.021 0.000 1.313 98 K HN 0.305 nan 8.250 nan 0.000 0.512 99 R N -0.437 120.033 120.500 -0.050 0.000 2.310 99 R HA 0.229 4.580 4.340 0.019 0.000 0.202 99 R C 0.804 177.066 176.300 -0.064 0.000 0.933 99 R CA 0.810 56.878 56.100 -0.053 0.000 1.054 99 R CB 0.546 30.806 30.300 -0.067 0.000 0.985 99 R HN 0.317 nan 8.270 nan 0.000 0.489 100 A N 0.805 123.584 122.820 -0.069 0.000 2.356 100 A HA 0.702 5.034 4.320 0.019 0.000 0.323 100 A C -0.654 176.859 177.584 -0.119 0.000 1.119 100 A CA -0.713 51.292 52.037 -0.053 0.000 0.790 100 A CB 1.350 20.372 19.000 0.036 0.000 1.273 100 A HN -0.011 nan 8.150 nan 0.000 0.452 101 R N 0.460 120.836 120.500 -0.207 0.000 2.574 101 R HA 0.620 4.971 4.340 0.019 0.000 0.288 101 R C -1.455 174.588 176.300 -0.429 0.000 1.004 101 R CA -0.290 55.493 56.100 -0.529 0.000 0.895 101 R CB 2.095 31.744 30.300 -1.083 0.000 1.191 101 R HN 0.795 nan 8.270 nan 0.000 0.444 102 T N 1.081 115.443 114.554 -0.320 0.000 2.863 102 T HA 0.732 5.093 4.350 0.019 0.000 0.285 102 T C -0.788 174.005 174.700 0.155 0.000 1.009 102 T CA -0.628 61.453 62.100 -0.031 0.000 0.989 102 T CB 1.960 70.837 68.868 0.014 0.000 1.004 102 T HN 0.599 nan 8.240 nan 0.000 0.455 103 A N 2.558 125.561 122.820 0.304 0.000 2.356 103 A HA 0.650 4.981 4.320 0.019 0.000 0.310 103 A C -0.316 177.425 177.584 0.262 0.000 1.075 103 A CA -0.769 51.481 52.037 0.356 0.000 0.746 103 A CB 1.274 20.503 19.000 0.382 0.000 1.221 103 A HN 0.759 nan 8.150 nan 0.000 0.443 104 Q N 1.492 121.412 119.800 0.199 0.000 2.304 104 Q HA 0.492 4.843 4.340 0.019 0.000 0.260 104 Q C -0.113 175.916 176.000 0.049 0.000 0.965 104 Q CA 0.284 56.118 55.803 0.052 0.000 0.898 104 Q CB 0.622 29.216 28.738 -0.241 0.000 1.196 104 Q HN 0.866 nan 8.270 nan 0.000 0.402 105 T N 0.615 115.177 114.554 0.013 0.000 2.865 105 T HA 0.520 4.881 4.350 0.019 0.000 0.294 105 T C -2.743 171.872 174.700 -0.141 0.000 1.119 105 T CA -2.225 59.869 62.100 -0.010 0.000 1.007 105 T CB 1.651 70.577 68.868 0.097 0.000 1.225 105 T HN 0.387 nan 8.240 nan 0.000 0.515 106 P HA 0.395 nan 4.420 nan 0.000 0.249 106 P C 0.678 177.914 177.300 -0.107 0.000 1.737 106 P CA 1.268 64.229 63.100 -0.232 0.000 1.128 106 P CB -0.459 31.035 31.700 -0.343 0.000 1.942 107 G N 2.120 110.877 108.800 -0.071 0.000 2.829 107 G HA2 -0.123 3.849 3.960 0.019 0.000 0.628 107 G HA3 -0.123 3.849 3.960 0.019 0.000 0.628 107 G C 1.090 175.968 174.900 -0.037 0.000 1.412 107 G CA -0.544 44.530 45.100 -0.044 0.000 0.864 107 G HN 0.420 nan 8.290 nan 0.000 0.544 108 G N -1.362 107.398 108.800 -0.067 0.000 2.448 108 G HA2 0.077 4.048 3.960 0.019 0.000 0.219 108 G HA3 0.077 4.048 3.960 0.019 0.000 0.219 108 G C 1.798 176.704 174.900 0.010 0.000 1.127 108 G CA 2.341 47.403 45.100 -0.062 0.000 0.766 108 G HN 1.189 nan 8.290 nan 0.000 0.552 109 T N 0.791 115.366 114.554 0.035 0.000 2.777 109 T HA -0.008 4.353 4.350 0.019 0.000 0.266 109 T C 2.479 177.232 174.700 0.087 0.000 1.040 109 T CA 1.280 63.455 62.100 0.124 0.000 1.141 109 T CB -0.354 68.623 68.868 0.182 0.000 0.868 109 T HN 0.338 nan 8.240 nan 0.000 0.444 110 G N 0.674 109.510 108.800 0.059 0.000 2.471 110 G HA2 0.078 4.049 3.960 0.019 0.000 0.219 110 G HA3 0.078 4.049 3.960 0.019 0.000 0.219 110 G C 1.684 176.656 174.900 0.120 0.000 1.125 110 G CA 0.781 45.930 45.100 0.082 0.000 0.775 110 G HN 0.558 nan 8.290 nan 0.000 0.548 111 A N 0.536 123.414 122.820 0.096 0.000 1.897 111 A HA 0.213 4.544 4.320 0.019 0.000 0.215 111 A C 2.365 180.026 177.584 0.128 0.000 1.181 111 A CA 0.772 52.878 52.037 0.115 0.000 0.620 111 A CB -0.303 18.752 19.000 0.092 0.000 0.821 111 A HN 0.325 nan 8.150 nan 0.000 0.443 112 L N -0.993 120.296 121.223 0.111 0.000 1.955 112 L HA -0.210 4.141 4.340 0.019 0.000 0.213 112 L C 2.770 179.674 176.870 0.056 0.000 1.072 112 L CA 1.926 56.815 54.840 0.082 0.000 0.755 112 L CB -0.529 41.543 42.059 0.021 0.000 0.888 112 L HN 0.382 nan 8.230 nan 0.000 0.432 113 R N 0.156 120.679 120.500 0.038 0.000 2.139 113 R HA -0.153 4.198 4.340 0.019 0.000 0.243 113 R C 1.878 178.247 176.300 0.114 0.000 1.145 113 R CA 1.657 57.790 56.100 0.055 0.000 0.976 113 R CB -0.943 29.397 30.300 0.066 0.000 0.866 113 R HN 0.194 nan 8.270 nan 0.000 0.449 114 V N 0.297 120.294 119.914 0.138 0.000 2.379 114 V HA -0.106 4.025 4.120 0.019 0.000 0.245 114 V C 2.318 178.522 176.094 0.183 0.000 1.044 114 V CA 1.676 64.061 62.300 0.142 0.000 1.036 114 V CB -0.760 31.146 31.823 0.138 0.000 0.664 114 V HN 0.530 nan 8.190 nan 0.000 0.453 115 A N 0.171 123.115 122.820 0.205 0.000 1.858 115 A HA -0.129 4.203 4.320 0.019 0.000 0.216 115 A C 2.457 180.255 177.584 0.356 0.000 1.190 115 A CA 2.152 54.359 52.037 0.283 0.000 0.617 115 A CB -0.977 18.197 19.000 0.290 0.000 0.827 115 A HN 0.549 nan 8.150 nan 0.000 0.443 116 A N 0.334 123.348 122.820 0.322 0.000 1.859 116 A HA -0.303 4.028 4.320 0.019 0.000 0.218 116 A C 1.783 179.509 177.584 0.236 0.000 1.209 116 A CA 2.292 54.525 52.037 0.326 0.000 0.639 116 A CB -1.048 18.121 19.000 0.283 0.000 0.835 116 A HN 0.466 nan 8.150 nan 0.000 0.450 117 D N -1.405 119.109 120.400 0.190 0.000 2.182 117 D HA -0.135 4.517 4.640 0.019 0.000 0.201 117 D C 1.540 177.946 176.300 0.176 0.000 0.986 117 D CA 1.326 55.412 54.000 0.144 0.000 0.847 117 D CB -0.425 40.439 40.800 0.107 0.000 0.942 117 D HN 0.475 nan 8.370 nan 0.000 0.467 118 F N 1.289 121.282 119.950 0.071 0.000 2.010 118 F HA -0.213 4.326 4.527 0.020 0.000 0.296 118 F C 1.993 177.837 175.800 0.074 0.000 1.146 118 F CA 1.063 59.101 58.000 0.064 0.000 1.181 118 F CB -0.616 38.436 39.000 0.086 0.000 0.965 118 F HN -0.149 nan 8.300 nan 0.000 0.480 119 L N 1.194 122.457 121.223 0.068 0.000 1.978 119 L HA -0.265 4.087 4.340 0.019 0.000 0.218 119 L C 2.837 179.661 176.870 -0.077 0.000 1.075 119 L CA 2.265 57.066 54.840 -0.066 0.000 0.767 119 L CB -2.224 39.915 42.059 0.133 0.000 0.890 119 L HN 0.384 nan 8.230 nan 0.000 0.434 120 A N -1.182 121.649 122.820 0.018 0.000 1.997 120 A HA -0.243 4.088 4.320 0.019 0.000 0.221 120 A C 2.166 179.735 177.584 -0.025 0.000 1.172 120 A CA 2.079 54.123 52.037 0.013 0.000 0.645 120 A CB -0.340 18.693 19.000 0.055 0.000 0.813 120 A HN 0.534 nan 8.150 nan 0.000 0.454 121 K N -1.877 118.490 120.400 -0.056 0.000 2.380 121 K HA 0.162 4.494 4.320 0.019 0.000 0.198 121 K C 0.206 176.740 176.600 -0.110 0.000 1.070 121 K CA 0.055 56.306 56.287 -0.061 0.000 1.040 121 K CB 0.389 32.871 32.500 -0.029 0.000 0.903 121 K HN 0.397 nan 8.250 nan 0.000 0.549 122 N N 1.364 119.932 118.700 -0.220 0.000 2.170 122 N HA 0.021 4.772 4.740 0.019 0.000 0.222 122 N C -0.171 175.184 175.510 -0.259 0.000 1.218 122 N CA 0.336 53.221 53.050 -0.275 0.000 0.889 122 N CB 1.496 39.708 38.487 -0.458 0.000 1.083 122 N HN 0.189 nan 8.380 nan 0.000 0.520 123 T N -2.454 111.982 114.554 -0.196 0.000 2.816 123 T HA 0.248 4.609 4.350 0.019 0.000 0.299 123 T C -0.107 174.561 174.700 -0.055 0.000 1.230 123 T CA -0.693 61.337 62.100 -0.117 0.000 1.007 123 T CB 1.490 70.289 68.868 -0.115 0.000 1.289 123 T HN -0.059 nan 8.240 nan 0.000 0.508 124 S N 0.382 116.069 115.700 -0.021 0.000 3.513 124 S HA 0.507 4.988 4.470 0.019 0.000 0.209 124 S C -0.092 174.519 174.600 0.017 0.000 1.446 124 S CA -0.625 57.575 58.200 0.000 0.000 1.150 124 S CB -0.978 62.228 63.200 0.010 0.000 1.266 124 S HN 0.687 nan 8.310 nan 0.000 0.502 125 V N 2.502 122.423 119.914 0.011 0.000 2.459 125 V HA 0.532 4.663 4.120 0.019 0.000 0.295 125 V C -0.013 176.090 176.094 0.015 0.000 1.029 125 V CA -0.632 61.685 62.300 0.028 0.000 0.874 125 V CB 1.657 33.499 31.823 0.031 0.000 0.985 125 V HN 0.533 nan 8.190 nan 0.000 0.438 134 W N 3.124 124.264 121.300 -0.267 0.000 2.296 134 W HA 0.744 5.416 4.660 0.018 0.000 0.316 134 W C -0.306 176.209 176.519 -0.006 0.000 1.022 134 W CA -0.517 56.739 57.345 -0.148 0.000 1.324 134 W CB 1.783 31.063 29.460 -0.300 0.000 1.227 134 W HN 0.391 nan 8.180 nan 0.000 0.409 135 V N 3.502 123.492 119.914 0.126 0.000 2.612 135 V HA 0.404 4.535 4.120 0.019 0.000 0.301 135 V C 0.626 176.631 176.094 -0.148 0.000 1.046 135 V CA -0.873 61.464 62.300 0.062 0.000 0.946 135 V CB 1.511 33.341 31.823 0.012 0.000 1.003 135 V HN 0.555 nan 8.190 nan 0.000 0.459 136 S N 3.073 118.471 115.700 -0.502 0.000 2.617 136 S HA 0.271 4.753 4.470 0.019 0.000 0.259 136 S C -0.216 174.115 174.600 -0.448 0.000 1.301 136 S CA -0.426 57.146 58.200 -1.047 0.000 0.984 136 S CB 0.445 63.026 63.200 -1.032 0.000 0.954 136 S HN 0.834 nan 8.310 nan 0.000 0.572 137 N N 1.268 119.763 118.700 -0.343 0.000 2.448 137 N HA 0.547 5.298 4.740 0.019 0.000 0.279 137 N C -2.660 172.882 175.510 0.053 0.000 1.025 137 N CA -1.735 51.263 53.050 -0.086 0.000 0.898 137 N CB 1.938 40.408 38.487 -0.029 0.000 1.303 137 N HN 0.434 nan 8.380 nan 0.000 0.495 138 P HA 0.407 nan 4.420 nan 0.000 0.317 138 P C -1.005 176.310 177.300 0.024 0.000 1.307 138 P CA -0.481 62.663 63.100 0.072 0.000 0.749 138 P CB 1.326 33.124 31.700 0.163 0.000 1.377 139 S N -2.752 112.961 115.700 0.022 0.000 2.597 139 S HA 0.262 4.743 4.470 0.019 0.000 0.274 139 S C -2.025 172.631 174.600 0.094 0.000 1.132 139 S CA -0.676 57.547 58.200 0.039 0.000 0.835 139 S CB -0.175 63.082 63.200 0.096 0.000 1.092 139 S HN 0.435 nan 8.310 nan 0.000 0.457 140 W N 5.253 126.496 121.300 -0.094 0.000 2.603 140 W HA 0.180 4.852 4.660 0.020 0.000 0.349 140 W C -2.200 174.239 176.519 -0.133 0.000 1.291 140 W CA -0.724 56.494 57.345 -0.212 0.000 1.277 140 W CB -0.261 28.963 29.460 -0.393 0.000 1.292 140 W HN 0.606 nan 8.180 nan 0.000 0.578 141 P HA -0.346 nan 4.420 nan 0.000 0.217 141 P C 1.455 178.402 177.300 -0.588 0.000 1.162 141 P CA 2.522 65.389 63.100 -0.387 0.000 0.901 141 P CB 0.130 31.649 31.700 -0.301 0.000 0.793 142 N N -1.919 116.077 118.700 -1.173 0.000 2.513 142 N HA -0.164 4.588 4.740 0.019 0.000 0.187 142 N C 1.485 176.507 175.510 -0.813 0.000 1.056 142 N CA 0.911 53.292 53.050 -1.115 0.000 0.907 142 N CB -0.640 36.927 38.487 -1.533 0.000 0.954 142 N HN 0.369 nan 8.380 nan 0.000 0.445 143 H N -0.090 118.567 119.070 -0.689 0.000 2.290 143 H HA -0.158 4.409 4.556 0.019 0.000 0.298 143 H C 2.103 177.351 175.328 -0.133 0.000 1.087 143 H CA 1.668 57.559 56.048 -0.263 0.000 1.291 143 H CB 0.101 29.900 29.762 0.062 0.000 1.369 143 H HN 0.260 nan 8.280 nan 0.000 0.492 144 K N 0.635 121.077 120.400 0.070 0.000 2.009 144 K HA -0.159 4.172 4.320 0.019 0.000 0.210 144 K C 2.275 178.877 176.600 0.003 0.000 1.049 144 K CA 2.025 58.355 56.287 0.072 0.000 0.929 144 K CB -0.185 32.317 32.500 0.002 0.000 0.714 144 K HN 0.089 nan 8.250 nan 0.000 0.440 145 S N 0.757 116.399 115.700 -0.097 0.000 2.374 145 S HA -0.134 4.347 4.470 0.019 0.000 0.227 145 S C 2.051 176.595 174.600 -0.094 0.000 1.037 145 S CA 1.478 59.618 58.200 -0.100 0.000 1.024 145 S CB -0.333 62.777 63.200 -0.149 0.000 0.861 145 S HN 0.217 nan 8.310 nan 0.000 0.456 146 V N 1.106 120.918 119.914 -0.170 0.000 2.237 146 V HA -0.149 3.982 4.120 0.019 0.000 0.245 146 V C 2.013 178.018 176.094 -0.148 0.000 1.046 146 V CA 1.757 63.935 62.300 -0.204 0.000 1.007 146 V CB -0.818 30.807 31.823 -0.330 0.000 0.638 146 V HN 0.381 nan 8.190 nan 0.000 0.445 147 F N 0.979 120.937 119.950 0.014 0.000 2.161 147 F HA -0.161 4.378 4.527 0.020 0.000 0.300 147 F C 2.220 178.015 175.800 -0.008 0.000 1.089 147 F CA 1.775 59.780 58.000 0.008 0.000 1.282 147 F CB -1.183 37.810 39.000 -0.013 0.000 1.010 147 F HN 0.250 nan 8.300 nan 0.000 0.485 148 N N -0.432 118.357 118.700 0.149 0.000 2.188 148 N HA -0.164 4.588 4.740 0.019 0.000 0.184 148 N C 1.967 177.506 175.510 0.049 0.000 1.018 148 N CA 1.200 54.293 53.050 0.072 0.000 0.858 148 N CB -0.208 38.297 38.487 0.029 0.000 0.989 148 N HN 0.243 nan 8.380 nan 0.000 0.426 149 S N 0.464 116.184 115.700 0.033 0.000 2.440 149 S HA -0.050 4.432 4.470 0.019 0.000 0.238 149 S C 1.836 176.460 174.600 0.040 0.000 1.010 149 S CA 0.892 59.105 58.200 0.023 0.000 0.972 149 S CB -0.165 63.038 63.200 0.005 0.000 0.774 149 S HN 0.330 nan 8.310 nan 0.000 0.501 150 A N 0.535 123.396 122.820 0.068 0.000 2.178 150 A HA 0.579 4.911 4.320 0.019 0.000 0.211 150 A C 1.804 179.427 177.584 0.065 0.000 1.157 150 A CA 0.623 52.708 52.037 0.080 0.000 0.780 150 A CB -0.843 18.235 19.000 0.131 0.000 0.828 150 A HN 1.530 nan 8.150 nan 0.000 0.476 151 G N -2.075 106.759 108.800 0.057 0.000 2.176 151 G HA2 -0.152 3.819 3.960 0.019 0.000 0.232 151 G HA3 -0.152 3.819 3.960 0.019 0.000 0.232 151 G C 0.015 174.935 174.900 0.032 0.000 0.986 151 G CA 0.219 45.341 45.100 0.036 0.000 0.643 151 G HN 0.302 nan 8.290 nan 0.000 0.522 155 V N 3.674 123.467 119.914 -0.201 0.000 2.417 155 V HA 0.556 4.688 4.120 0.019 0.000 0.291 155 V C -0.126 175.748 176.094 -0.367 0.000 1.024 155 V CA -0.664 61.478 62.300 -0.263 0.000 0.861 155 V CB 1.582 33.340 31.823 -0.108 0.000 0.985 155 V HN 0.367 nan 8.190 nan 0.000 0.436 156 R N 3.117 123.246 120.500 -0.618 0.000 2.513 156 R HA 0.476 4.828 4.340 0.019 0.000 0.301 156 R C -0.568 175.435 176.300 -0.496 0.000 0.968 156 R CA -0.560 55.062 56.100 -0.796 0.000 0.872 156 R CB 2.254 31.498 30.300 -1.759 0.000 1.177 156 R HN 0.752 nan 8.270 nan 0.000 0.444 157 E N 3.101 123.187 120.200 -0.190 0.000 2.259 157 E HA 0.167 4.528 4.350 0.019 0.000 0.281 157 E C -0.717 176.016 176.600 0.220 0.000 1.027 157 E CA -0.458 55.942 56.400 -0.001 0.000 0.838 157 E CB 0.939 30.611 29.700 -0.047 0.000 1.066 157 E HN 0.408 nan 8.360 nan 0.000 0.401 158 Y N 0.466 120.878 120.300 0.186 0.000 2.341 158 Y HA 0.658 5.219 4.550 0.018 0.000 0.337 158 Y C 0.143 176.118 175.900 0.126 0.000 1.014 158 Y CA -1.542 56.666 58.100 0.181 0.000 1.111 158 Y CB 0.736 39.262 38.460 0.110 0.000 1.194 158 Y HN 0.498 nan 8.280 nan 0.000 0.462 159 A N 3.045 125.946 122.820 0.134 0.000 2.577 159 A HA 0.135 4.466 4.320 0.019 0.000 0.233 159 A C -0.441 177.228 177.584 0.142 0.000 1.076 159 A CA 0.902 52.994 52.037 0.091 0.000 0.767 159 A CB -0.155 18.899 19.000 0.090 0.000 1.017 159 A HN 1.088 nan 8.150 nan 0.000 0.511 160 Y N -0.458 119.819 120.300 -0.040 0.000 3.213 160 Y HA 0.184 4.745 4.550 0.019 0.000 0.208 160 Y C -0.177 175.752 175.900 0.047 0.000 1.044 160 Y CA 0.031 58.107 58.100 -0.040 0.000 1.520 160 Y CB 0.097 38.444 38.460 -0.188 0.000 1.447 160 Y HN 0.660 nan 8.280 nan 0.000 0.393 161 Y N 3.524 123.875 120.300 0.085 0.000 2.359 161 Y HA 0.279 4.841 4.550 0.019 0.000 0.334 161 Y C -0.146 175.727 175.900 -0.045 0.000 1.058 161 Y CA -1.075 57.036 58.100 0.018 0.000 1.244 161 Y CB 0.430 38.989 38.460 0.165 0.000 1.187 161 Y HN 0.148 nan 8.280 nan 0.000 0.510 162 D N 5.621 125.697 120.400 -0.539 0.000 2.517 162 D HA 0.177 4.828 4.640 0.019 0.000 0.220 162 D C 1.035 176.701 176.300 -1.058 0.000 1.158 162 D CA 0.452 54.102 54.000 -0.582 0.000 0.992 162 D CB 0.317 40.902 40.800 -0.360 0.000 1.058 162 D HN 0.802 nan 8.370 nan 0.000 0.516 163 A N 3.469 125.681 122.820 -1.014 0.000 2.054 163 A HA -0.260 4.071 4.320 0.019 0.000 0.223 163 A C 1.911 178.992 177.584 -0.838 0.000 1.169 163 A CA 1.562 53.053 52.037 -0.909 0.000 0.655 163 A CB -0.140 18.620 19.000 -0.399 0.000 0.812 163 A HN 0.612 nan 8.150 nan 0.000 0.462 164 E N -0.767 119.044 120.200 -0.648 0.000 2.021 164 E HA -0.085 4.276 4.350 0.019 0.000 0.191 164 E C 1.484 177.735 176.600 -0.581 0.000 0.971 164 E CA 0.906 56.995 56.400 -0.518 0.000 0.825 164 E CB -0.187 29.334 29.700 -0.299 0.000 0.788 164 E HN 0.560 nan 8.360 nan 0.000 0.460 165 N N 0.351 118.810 118.700 -0.402 0.000 2.550 165 N HA -0.067 4.684 4.740 0.019 0.000 0.186 165 N C -0.712 174.690 175.510 -0.180 0.000 1.110 165 N CA 0.569 53.483 53.050 -0.225 0.000 0.912 165 N CB -0.045 38.362 38.487 -0.134 0.000 0.968 165 N HN 0.231 nan 8.380 nan 0.000 0.448 166 H N -1.173 117.682 119.070 -0.359 0.000 2.819 166 H HA -0.152 4.415 4.556 0.019 0.000 0.323 166 H C -0.019 175.310 175.328 0.002 0.000 1.243 166 H CA 1.241 57.125 56.048 -0.273 0.000 1.163 166 H CB -1.845 27.492 29.762 -0.708 0.000 1.493 166 H HN 0.257 nan 8.280 nan 0.000 0.434 167 T N -0.736 113.820 114.554 0.002 0.000 2.754 167 T HA 0.465 4.826 4.350 0.019 0.000 0.296 167 T C -0.743 173.932 174.700 -0.042 0.000 1.205 167 T CA -0.914 61.206 62.100 0.033 0.000 1.009 167 T CB 2.022 70.882 68.868 -0.014 0.000 1.368 167 T HN 0.237 nan 8.240 nan 0.000 0.509 168 L N 3.069 124.217 121.223 -0.126 0.000 2.325 168 L HA 0.362 4.713 4.340 0.019 0.000 0.284 168 L C -0.366 176.384 176.870 -0.200 0.000 1.089 168 L CA -0.026 54.629 54.840 -0.307 0.000 0.836 168 L CB 0.567 42.393 42.059 -0.388 0.000 1.184 168 L HN 0.748 nan 8.230 nan 0.000 0.444 169 D N 4.785 125.077 120.400 -0.179 0.000 2.551 169 D HA -0.068 4.583 4.640 0.019 0.000 0.223 169 D C 1.066 177.399 176.300 0.055 0.000 1.144 169 D CA -0.187 53.776 54.000 -0.062 0.000 1.025 169 D CB 0.168 40.924 40.800 -0.072 0.000 1.085 169 D HN 0.476 nan 8.370 nan 0.000 0.506 170 F N 2.224 122.106 119.950 -0.115 0.000 2.120 170 F HA -0.236 4.302 4.527 0.019 0.000 0.300 170 F C 1.702 177.485 175.800 -0.029 0.000 1.095 170 F CA 1.258 59.216 58.000 -0.069 0.000 1.249 170 F CB 0.007 38.974 39.000 -0.056 0.000 0.995 170 F HN 0.338 nan 8.300 nan 0.000 0.480 171 D N 0.117 120.546 120.400 0.048 0.000 2.120 171 D HA -0.226 4.426 4.640 0.019 0.000 0.191 171 D C 2.386 178.662 176.300 -0.041 0.000 0.994 171 D CA 1.805 55.780 54.000 -0.042 0.000 0.838 171 D CB -0.895 39.896 40.800 -0.015 0.000 0.976 171 D HN 0.293 nan 8.370 nan 0.000 0.447 172 A N 1.054 123.870 122.820 -0.006 0.000 1.927 172 A HA -0.218 4.113 4.320 0.019 0.000 0.220 172 A C 2.314 179.920 177.584 0.036 0.000 1.185 172 A CA 1.561 53.605 52.037 0.010 0.000 0.639 172 A CB -1.041 17.968 19.000 0.014 0.000 0.820 172 A HN 0.256 nan 8.150 nan 0.000 0.451 173 L N -0.277 120.985 121.223 0.066 0.000 1.944 173 L HA -0.222 4.130 4.340 0.019 0.000 0.218 173 L C 2.376 179.254 176.870 0.014 0.000 1.075 173 L CA 2.054 56.978 54.840 0.140 0.000 0.767 173 L CB -0.330 41.867 42.059 0.231 0.000 0.890 173 L HN 0.391 nan 8.230 nan 0.000 0.434 174 I N 0.407 120.904 120.570 -0.122 0.000 2.113 174 I HA -0.374 3.807 4.170 0.019 0.000 0.242 174 I C 2.313 178.372 176.117 -0.098 0.000 1.064 174 I CA 1.688 62.886 61.300 -0.170 0.000 1.320 174 I CB -1.896 35.931 38.000 -0.289 0.000 1.028 174 I HN 0.474 nan 8.210 nan 0.000 0.406 175 N N 0.371 119.026 118.700 -0.075 0.000 2.137 175 N HA -0.172 4.579 4.740 0.019 0.000 0.190 175 N C 2.051 177.544 175.510 -0.027 0.000 1.017 175 N CA 1.616 54.641 53.050 -0.042 0.000 0.859 175 N CB -0.404 38.067 38.487 -0.027 0.000 1.002 175 N HN 0.288 nan 8.380 nan 0.000 0.428 176 S N 0.115 115.810 115.700 -0.009 0.000 2.395 176 S HA 0.154 4.635 4.470 0.019 0.000 0.225 176 S C 1.757 176.276 174.600 -0.136 0.000 1.027 176 S CA -0.021 58.191 58.200 0.020 0.000 0.965 176 S CB 0.002 63.282 63.200 0.132 0.000 0.812 176 S HN 0.159 nan 8.310 nan 0.000 0.482 177 L N 2.273 123.354 121.223 -0.237 0.000 2.141 177 L HA -0.027 4.324 4.340 0.019 0.000 0.209 177 L C 1.972 178.598 176.870 -0.406 0.000 1.094 177 L CA 1.277 55.776 54.840 -0.568 0.000 0.763 177 L CB -1.266 40.477 42.059 -0.527 0.000 0.908 177 L HN 0.425 nan 8.230 nan 0.000 0.437 178 N N -0.145 118.492 118.700 -0.105 0.000 2.192 178 N HA -0.238 4.513 4.740 0.019 0.000 0.188 178 N C 1.595 177.113 175.510 0.015 0.000 1.013 178 N CA 0.968 54.046 53.050 0.047 0.000 0.863 178 N CB 0.059 38.551 38.487 0.009 0.000 0.990 178 N HN 0.386 nan 8.380 nan 0.000 0.430 179 E N 1.248 121.391 120.200 -0.094 0.000 2.274 179 E HA -0.012 4.349 4.350 0.019 0.000 0.194 179 E C 0.111 176.669 176.600 -0.069 0.000 0.996 179 E CA -0.024 56.356 56.400 -0.034 0.000 0.840 179 E CB 0.048 29.774 29.700 0.043 0.000 0.772 179 E HN 0.195 nan 8.360 nan 0.000 0.491 180 A N 1.657 124.208 122.820 -0.448 0.000 2.488 180 A HA 0.064 4.395 4.320 0.019 0.000 0.249 180 A C 0.318 178.035 177.584 0.222 0.000 1.083 180 A CA -0.001 51.721 52.037 -0.524 0.000 0.768 180 A CB 0.237 18.188 19.000 -1.748 0.000 1.017 180 A HN 0.169 nan 8.150 nan 0.000 0.496 181 Q N 0.508 120.465 119.800 0.263 0.000 2.189 181 Q HA 0.566 4.917 4.340 0.019 0.000 0.193 181 Q C 0.356 176.501 176.000 0.242 0.000 1.034 181 Q CA -0.357 55.576 55.803 0.216 0.000 1.062 181 Q CB 0.773 29.608 28.738 0.160 0.000 1.118 181 Q HN 0.891 nan 8.270 nan 0.000 0.569 182 A N -0.376 122.489 122.820 0.075 0.000 2.322 182 A HA 0.525 4.856 4.320 0.019 0.000 0.269 182 A C 0.819 178.466 177.584 0.106 0.000 1.094 182 A CA 0.401 52.452 52.037 0.023 0.000 0.807 182 A CB -0.230 18.729 19.000 -0.068 0.000 1.047 182 A HN 0.913 nan 8.150 nan 0.000 0.487 183 G N 0.940 109.817 108.800 0.129 0.000 2.143 183 G HA2 -0.166 3.805 3.960 0.019 0.000 0.249 183 G HA3 -0.166 3.805 3.960 0.019 0.000 0.249 183 G C -0.187 174.818 174.900 0.174 0.000 0.981 183 G CA 0.390 45.569 45.100 0.132 0.000 0.665 183 G HN 0.811 nan 8.290 nan 0.000 0.528 184 D N -0.506 120.047 120.400 0.255 0.000 2.229 184 D HA 0.576 5.227 4.640 0.019 0.000 0.249 184 D C 0.386 176.839 176.300 0.255 0.000 1.027 184 D CA -0.324 53.841 54.000 0.275 0.000 0.923 184 D CB 1.900 42.924 40.800 0.373 0.000 1.174 184 D HN 0.063 nan 8.370 nan 0.000 0.443 185 V N 1.902 121.922 119.914 0.178 0.000 2.383 185 V HA 0.245 4.376 4.120 0.019 0.000 0.275 185 V C 0.113 176.230 176.094 0.039 0.000 1.036 185 V CA -0.635 61.726 62.300 0.101 0.000 0.889 185 V CB 1.606 33.425 31.823 -0.006 0.000 0.985 185 V HN 0.243 nan 8.190 nan 0.000 0.459 186 V N 7.538 127.424 119.914 -0.047 0.000 2.398 186 V HA 0.556 4.687 4.120 0.019 0.000 0.286 186 V C -0.438 175.472 176.094 -0.305 0.000 1.026 186 V CA -0.554 61.562 62.300 -0.306 0.000 0.868 186 V CB 1.594 33.006 31.823 -0.684 0.000 0.982 186 V HN 0.784 nan 8.190 nan 0.000 0.443 187 L N 7.407 128.449 121.223 -0.301 0.000 2.265 187 L HA 0.606 4.958 4.340 0.019 0.000 0.289 187 L C -1.002 175.710 176.870 -0.264 0.000 1.033 187 L CA -0.131 54.602 54.840 -0.178 0.000 0.814 187 L CB 0.759 42.783 42.059 -0.058 0.000 1.203 187 L HN 0.607 nan 8.230 nan 0.000 0.423 188 F N 2.705 122.580 119.950 -0.124 0.000 2.461 188 F HA 0.447 4.985 4.527 0.018 0.000 0.332 188 F C 0.235 176.225 175.800 0.316 0.000 1.073 188 F CA -0.418 57.550 58.000 -0.052 0.000 1.017 188 F CB 0.995 39.644 39.000 -0.585 0.000 1.301 188 F HN 0.378 nan 8.300 nan 0.000 0.492 189 H N -0.024 119.324 119.070 0.464 0.000 2.762 189 H HA 0.190 4.757 4.556 0.020 0.000 0.310 189 H C 0.850 176.444 175.328 0.445 0.000 1.004 189 H CA -0.281 55.998 56.048 0.385 0.000 1.267 189 H CB 1.555 31.501 29.762 0.306 0.000 1.437 189 H HN 0.883 nan 8.280 nan 0.000 0.498 190 G N 2.820 111.746 108.800 0.211 0.000 2.547 190 G HA2 -0.253 3.718 3.960 0.019 0.000 0.221 190 G HA3 -0.253 3.718 3.960 0.019 0.000 0.221 190 G C 0.665 175.464 174.900 -0.168 0.000 1.140 190 G CA 1.329 46.112 45.100 -0.528 0.000 0.760 190 G HN 0.728 nan 8.290 nan 0.000 0.583 191 C N -5.425 113.968 119.300 0.155 0.000 3.275 191 C HA 0.520 4.991 4.460 0.019 0.000 0.340 191 C C 0.355 175.599 174.990 0.423 0.000 1.366 191 C CA -1.006 58.239 59.018 0.378 0.000 1.227 191 C CB 0.654 28.636 27.740 0.402 0.000 1.512 191 C HN 0.958 nan 8.230 nan 0.000 0.461 192 C N 1.705 121.221 119.300 0.359 0.000 3.268 192 C HA -0.145 4.326 4.460 0.019 0.000 0.277 192 C C 0.426 175.564 174.990 0.247 0.000 1.259 192 C CA 1.253 60.411 59.018 0.233 0.000 2.353 192 C CB -3.348 24.442 27.740 0.083 0.000 1.482 192 C HN 1.447 nan 8.230 nan 0.000 0.513 193 H N 1.895 121.126 119.070 0.268 0.000 3.157 193 H HA 0.210 4.778 4.556 0.019 0.000 0.299 193 H C 0.613 176.048 175.328 0.177 0.000 0.961 193 H CA 0.935 57.171 56.048 0.314 0.000 1.428 193 H CB 0.451 30.325 29.762 0.187 0.000 1.459 193 H HN 0.632 nan 8.280 nan 0.000 0.566 194 N N 6.218 124.831 118.700 -0.144 0.000 2.444 194 N HA 0.111 4.862 4.740 0.019 0.000 0.271 194 N C -2.221 173.060 175.510 -0.382 0.000 1.069 194 N CA -2.308 50.592 53.050 -0.250 0.000 0.965 194 N CB 1.415 39.764 38.487 -0.231 0.000 1.092 194 N HN 0.511 nan 8.380 nan 0.000 0.476 195 P HA 0.138 nan 4.420 nan 0.000 0.282 195 P C 0.587 177.596 177.300 -0.484 0.000 1.373 195 P CA 0.172 62.983 63.100 -0.482 0.000 1.001 195 P CB 0.243 31.530 31.700 -0.690 0.000 1.489 196 T N -4.681 109.773 114.554 -0.167 0.000 3.014 196 T HA 0.182 4.543 4.350 0.019 0.000 0.263 196 T C 1.799 176.522 174.700 0.038 0.000 1.078 196 T CA 1.292 63.265 62.100 -0.211 0.000 1.135 196 T CB -1.103 67.653 68.868 -0.187 0.000 0.895 196 T HN 0.162 nan 8.240 nan 0.000 0.480 197 G N 2.118 111.019 108.800 0.169 0.000 2.245 197 G HA2 -0.258 3.713 3.960 0.019 0.000 0.264 197 G HA3 -0.258 3.713 3.960 0.019 0.000 0.264 197 G C 0.162 175.190 174.900 0.212 0.000 0.985 197 G CA 0.300 45.509 45.100 0.182 0.000 0.625 197 G HN 0.870 nan 8.290 nan 0.000 0.536 198 I N 0.573 121.268 120.570 0.209 0.000 2.441 198 I HA 0.565 4.746 4.170 0.019 0.000 0.287 198 I C -0.570 175.684 176.117 0.229 0.000 1.049 198 I CA -0.640 60.767 61.300 0.179 0.000 1.381 198 I CB 0.886 38.954 38.000 0.113 0.000 1.409 198 I HN -0.151 nan 8.210 nan 0.000 0.523 199 D N 6.161 126.676 120.400 0.192 0.000 2.527 199 D HA 0.475 5.126 4.640 0.019 0.000 0.233 199 D C -2.450 173.875 176.300 0.042 0.000 1.063 199 D CA -1.306 52.833 54.000 0.230 0.000 0.880 199 D CB 2.050 43.057 40.800 0.345 0.000 1.457 199 D HN 0.281 nan 8.370 nan 0.000 0.475 200 P HA 0.113 nan 4.420 nan 0.000 0.270 200 P C 0.113 177.272 177.300 -0.234 0.000 1.223 200 P CA -0.208 62.568 63.100 -0.539 0.000 0.785 200 P CB 0.422 31.256 31.700 -1.443 0.000 0.923 201 T N -0.575 113.863 114.554 -0.195 0.000 2.788 201 T HA 0.121 4.482 4.350 0.019 0.000 0.280 201 T C 1.014 175.851 174.700 0.228 0.000 0.984 201 T CA -0.543 61.580 62.100 0.038 0.000 0.972 201 T CB 0.213 69.064 68.868 -0.029 0.000 1.039 201 T HN 0.172 nan 8.240 nan 0.000 0.530 202 L N 0.637 122.030 121.223 0.283 0.000 2.093 202 L HA 0.049 4.400 4.340 0.019 0.000 0.208 202 L C 2.569 179.594 176.870 0.259 0.000 1.085 202 L CA 1.695 56.741 54.840 0.343 0.000 0.755 202 L CB -1.144 41.037 42.059 0.204 0.000 0.904 202 L HN 0.855 nan 8.230 nan 0.000 0.435 203 E N -0.718 119.567 120.200 0.141 0.000 2.038 203 E HA -0.291 4.070 4.350 0.019 0.000 0.195 203 E C 2.090 178.751 176.600 0.101 0.000 1.000 203 E CA 1.718 58.181 56.400 0.104 0.000 0.803 203 E CB -0.336 29.399 29.700 0.058 0.000 0.750 203 E HN 0.661 nan 8.360 nan 0.000 0.448 204 Q N 0.121 119.892 119.800 -0.048 0.000 2.061 204 Q HA -0.196 4.155 4.340 0.019 0.000 0.204 204 Q C 2.042 178.096 176.000 0.089 0.000 0.984 204 Q CA 1.670 57.331 55.803 -0.236 0.000 0.846 204 Q CB -0.340 27.860 28.738 -0.897 0.000 0.902 204 Q HN 0.402 nan 8.270 nan 0.000 0.421 205 W N 1.142 122.499 121.300 0.096 0.000 2.318 205 W HA -0.279 4.393 4.660 0.019 0.000 0.313 205 W C 2.592 179.210 176.519 0.165 0.000 1.221 205 W CA 1.256 58.725 57.345 0.207 0.000 1.266 205 W CB -0.162 29.417 29.460 0.199 0.000 1.150 205 W HN 0.271 nan 8.180 nan 0.000 0.496 206 Q N -0.034 119.984 119.800 0.363 0.000 2.181 206 Q HA -0.209 4.142 4.340 0.019 0.000 0.205 206 Q C 2.248 178.329 176.000 0.136 0.000 0.980 206 Q CA 2.787 58.708 55.803 0.197 0.000 0.862 206 Q CB -0.313 28.518 28.738 0.156 0.000 0.905 206 Q HN 0.340 nan 8.270 nan 0.000 0.429 207 T N -2.067 112.603 114.554 0.193 0.000 2.851 207 T HA -0.075 4.286 4.350 0.019 0.000 0.262 207 T C 1.656 176.453 174.700 0.162 0.000 1.043 207 T CA 0.644 62.847 62.100 0.171 0.000 1.140 207 T CB -0.310 68.700 68.868 0.238 0.000 0.872 207 T HN 0.187 nan 8.240 nan 0.000 0.446 208 L N 1.793 123.181 121.223 0.274 0.000 2.187 208 L HA 0.193 4.545 4.340 0.019 0.000 0.213 208 L C 2.870 179.729 176.870 -0.019 0.000 1.100 208 L CA 1.369 56.390 54.840 0.302 0.000 0.765 208 L CB -1.188 41.191 42.059 0.535 0.000 0.904 208 L HN 0.496 nan 8.230 nan 0.000 0.437 209 A N -2.065 120.551 122.820 -0.341 0.000 2.016 209 A HA -0.136 4.195 4.320 0.019 0.000 0.217 209 A C 2.168 179.632 177.584 -0.200 0.000 1.162 209 A CA 0.919 52.535 52.037 -0.702 0.000 0.662 209 A CB -0.206 18.443 19.000 -0.586 0.000 0.812 209 A HN 0.514 nan 8.150 nan 0.000 0.450 210 Q N -0.771 118.977 119.800 -0.088 0.000 2.008 210 Q HA -0.012 4.339 4.340 0.019 0.000 0.196 210 Q C 2.143 178.106 176.000 -0.061 0.000 0.973 210 Q CA 1.258 57.023 55.803 -0.062 0.000 0.826 210 Q CB -0.304 28.419 28.738 -0.024 0.000 0.894 210 Q HN 0.683 nan 8.270 nan 0.000 0.439 211 L N 0.660 121.882 121.223 -0.002 0.000 2.349 211 L HA -0.165 4.187 4.340 0.019 0.000 0.220 211 L C 2.371 179.226 176.870 -0.024 0.000 1.130 211 L CA 0.961 55.802 54.840 0.001 0.000 0.791 211 L CB -0.137 41.970 42.059 0.081 0.000 0.918 211 L HN 0.146 nan 8.230 nan 0.000 0.444 212 S N -1.268 114.487 115.700 0.092 0.000 2.395 212 S HA -0.106 4.375 4.470 0.019 0.000 0.225 212 S C 1.781 176.278 174.600 -0.172 0.000 1.027 212 S CA 1.201 59.512 58.200 0.185 0.000 0.965 212 S CB -0.109 63.475 63.200 0.641 0.000 0.812 212 S HN 0.361 nan 8.310 nan 0.000 0.482 213 V N 1.790 121.548 119.914 -0.259 0.000 2.358 213 V HA -0.102 4.029 4.120 0.019 0.000 0.246 213 V C 2.381 178.293 176.094 -0.303 0.000 1.047 213 V CA 1.821 63.898 62.300 -0.371 0.000 1.035 213 V CB -0.861 30.746 31.823 -0.359 0.000 0.658 213 V HN 0.478 nan 8.190 nan 0.000 0.452 214 E N 0.396 120.427 120.200 -0.280 0.000 2.000 214 E HA -0.222 4.139 4.350 0.019 0.000 0.199 214 E C 2.247 178.619 176.600 -0.380 0.000 1.011 214 E CA 1.316 57.555 56.400 -0.269 0.000 0.836 214 E CB -0.226 29.345 29.700 -0.216 0.000 0.778 214 E HN 0.350 nan 8.360 nan 0.000 0.462 215 K N -0.424 119.618 120.400 -0.596 0.000 2.360 215 K HA -0.089 4.242 4.320 0.019 0.000 0.201 215 K C 1.118 177.227 176.600 -0.820 0.000 1.046 215 K CA 0.969 56.725 56.287 -0.885 0.000 0.940 215 K CB -0.519 30.976 32.500 -1.674 0.000 0.748 215 K HN 0.444 nan 8.250 nan 0.000 0.465 216 G N 1.561 109.973 108.800 -0.646 0.000 2.256 216 G HA2 -0.212 3.759 3.960 0.019 0.000 0.272 216 G HA3 -0.212 3.759 3.960 0.019 0.000 0.272 216 G C -0.252 174.583 174.900 -0.108 0.000 1.076 216 G CA 0.253 45.167 45.100 -0.309 0.000 0.882 216 G HN 0.280 nan 8.290 nan 0.000 0.497 217 W N -1.549 119.804 121.300 0.089 0.000 2.030 217 W HA 0.659 5.330 4.660 0.019 0.000 0.360 217 W C 0.531 177.167 176.519 0.195 0.000 1.370 217 W CA -1.245 56.166 57.345 0.109 0.000 1.433 217 W CB 0.489 30.015 29.460 0.110 0.000 1.204 217 W HN 0.307 nan 8.180 nan 0.000 0.649 218 L N 2.836 124.328 121.223 0.449 0.000 2.353 218 L HA 0.503 4.854 4.340 0.019 0.000 0.270 218 L C -2.599 174.461 176.870 0.316 0.000 1.003 218 L CA -2.353 52.698 54.840 0.352 0.000 0.862 218 L CB 0.562 42.776 42.059 0.259 0.000 1.221 218 L HN 0.003 nan 8.230 nan 0.000 0.430 219 P HA 0.169 nan 4.420 nan 0.000 0.267 219 P C -1.134 176.285 177.300 0.199 0.000 1.200 219 P CA 0.068 63.314 63.100 0.243 0.000 0.772 219 P CB 0.560 32.363 31.700 0.171 0.000 0.855 220 L N 3.332 124.638 121.223 0.138 0.000 2.534 220 L HA 0.404 4.755 4.340 0.019 0.000 0.259 220 L C -1.183 175.801 176.870 0.189 0.000 1.108 220 L CA -0.627 54.331 54.840 0.197 0.000 0.905 220 L CB 0.090 42.260 42.059 0.185 0.000 1.138 220 L HN 0.196 nan 8.230 nan 0.000 0.475 221 F N 1.824 121.869 119.950 0.158 0.000 2.443 221 F HA 0.145 4.683 4.527 0.019 0.000 0.353 221 F C 0.712 176.604 175.800 0.154 0.000 1.101 221 F CA 0.221 58.297 58.000 0.127 0.000 1.226 221 F CB 0.912 39.896 39.000 -0.027 0.000 1.140 221 F HN 0.435 nan 8.300 nan 0.000 0.557 222 D N 3.430 124.047 120.400 0.363 0.000 2.472 222 D HA 0.203 4.855 4.640 0.019 0.000 0.234 222 D C -1.386 175.045 176.300 0.219 0.000 1.088 222 D CA -0.256 53.900 54.000 0.260 0.000 0.882 222 D CB 0.226 41.181 40.800 0.259 0.000 1.037 222 D HN 0.152 nan 8.370 nan 0.000 0.520 223 F N 3.353 123.340 119.950 0.062 0.000 2.332 223 F HA 0.547 5.087 4.527 0.021 0.000 0.368 223 F C 0.492 176.208 175.800 -0.139 0.000 1.110 223 F CA -1.120 56.875 58.000 -0.008 0.000 1.087 223 F CB 1.218 40.180 39.000 -0.063 0.000 1.235 223 F HN 0.496 nan 8.300 nan 0.000 0.470 224 A N 4.224 127.109 122.820 0.109 0.000 2.427 224 A HA 0.215 4.546 4.320 0.019 0.000 0.225 224 A C -0.486 176.759 177.584 -0.565 0.000 1.257 224 A CA 0.142 51.967 52.037 -0.353 0.000 0.985 224 A CB -0.052 18.572 19.000 -0.626 0.000 1.136 224 A HN 0.532 nan 8.150 nan 0.000 0.538 225 Y N 0.701 121.119 120.300 0.197 0.000 2.578 225 Y HA 0.361 4.922 4.550 0.019 0.000 0.317 225 Y C 0.435 176.546 175.900 0.353 0.000 0.940 225 Y CA -0.684 57.568 58.100 0.253 0.000 1.174 225 Y CB 0.123 38.675 38.460 0.154 0.000 1.198 225 Y HN 0.378 nan 8.280 nan 0.000 0.597 226 Q N 0.713 120.630 119.800 0.193 0.000 2.297 226 Q HA 0.402 4.753 4.340 0.019 0.000 0.267 226 Q C 1.131 177.189 176.000 0.097 0.000 1.006 226 Q CA 1.199 57.004 55.803 0.005 0.000 0.896 226 Q CB 0.545 28.945 28.738 -0.563 0.000 1.186 226 Q HN 0.838 nan 8.270 nan 0.000 0.392 227 G N 3.266 112.112 108.800 0.076 0.000 2.194 227 G HA2 -0.273 3.698 3.960 0.019 0.000 0.236 227 G HA3 -0.273 3.698 3.960 0.019 0.000 0.236 227 G C 0.168 174.970 174.900 -0.164 0.000 0.987 227 G CA 0.112 45.158 45.100 -0.091 0.000 0.635 227 G HN 0.678 nan 8.290 nan 0.000 0.520 228 F N 1.031 121.026 119.950 0.076 0.000 2.727 228 F HA 0.574 5.112 4.527 0.017 0.000 0.302 228 F C 2.318 178.161 175.800 0.071 0.000 1.097 228 F CA 1.107 59.149 58.000 0.070 0.000 1.330 228 F CB 0.473 39.548 39.000 0.125 0.000 1.084 228 F HN 0.355 nan 8.300 nan 0.000 0.578 229 A N 0.321 123.288 122.820 0.245 0.000 1.997 229 A HA 0.236 4.567 4.320 0.019 0.000 0.214 229 A C 1.887 179.543 177.584 0.119 0.000 1.458 229 A CA 0.328 52.480 52.037 0.192 0.000 0.692 229 A CB 0.129 19.263 19.000 0.222 0.000 1.145 229 A HN 0.215 nan 8.150 nan 0.000 0.515 230 R N -1.461 119.097 120.500 0.096 0.000 2.541 230 R HA 0.411 4.762 4.340 0.019 0.000 0.332 230 R C 0.364 176.666 176.300 0.004 0.000 0.951 230 R CA 0.521 56.651 56.100 0.049 0.000 1.136 230 R CB 1.380 31.719 30.300 0.065 0.000 1.449 230 R HN 0.734 nan 8.270 nan 0.000 0.531 234 E N 1.486 121.675 120.200 -0.017 0.000 2.028 234 E HA -0.154 4.208 4.350 0.019 0.000 0.190 234 E C 1.638 178.251 176.600 0.022 0.000 0.984 234 E CA 1.598 57.996 56.400 -0.002 0.000 0.800 234 E CB 0.067 29.763 29.700 -0.006 0.000 0.758 234 E HN 0.435 nan 8.360 nan 0.000 0.448 235 E N 1.208 121.425 120.200 0.028 0.000 2.097 235 E HA -0.186 4.175 4.350 0.019 0.000 0.196 235 E C 1.586 178.235 176.600 0.081 0.000 1.000 235 E CA 1.451 57.881 56.400 0.049 0.000 0.804 235 E CB -0.133 29.598 29.700 0.052 0.000 0.740 235 E HN 0.172 nan 8.360 nan 0.000 0.454 236 D N -0.485 119.985 120.400 0.117 0.000 2.350 236 D HA -0.061 4.590 4.640 0.019 0.000 0.216 236 D C 1.139 177.610 176.300 0.284 0.000 0.968 236 D CA 1.028 55.160 54.000 0.221 0.000 0.894 236 D CB -0.017 40.952 40.800 0.281 0.000 0.909 236 D HN 0.239 nan 8.370 nan 0.000 0.520 237 A N 0.009 122.923 122.820 0.157 0.000 2.308 237 A HA 0.064 4.395 4.320 0.019 0.000 0.217 237 A C 1.765 179.292 177.584 -0.095 0.000 1.216 237 A CA -0.098 52.004 52.037 0.108 0.000 0.864 237 A CB -0.014 19.029 19.000 0.071 0.000 0.902 237 A HN 0.044 nan 8.150 nan 0.000 0.499 238 E N 0.294 120.437 120.200 -0.094 0.000 2.086 238 E HA -0.239 4.123 4.350 0.019 0.000 0.205 238 E C 2.096 178.516 176.600 -0.299 0.000 1.027 238 E CA 1.375 57.700 56.400 -0.126 0.000 0.830 238 E CB -0.339 29.328 29.700 -0.055 0.000 0.751 238 E HN 0.602 nan 8.360 nan 0.000 0.456 239 G N 1.548 109.934 108.800 -0.691 0.000 2.552 239 G HA2 -0.295 3.677 3.960 0.019 0.000 0.216 239 G HA3 -0.295 3.677 3.960 0.019 0.000 0.216 239 G C 1.527 175.979 174.900 -0.747 0.000 1.240 239 G CA 0.964 45.338 45.100 -1.210 0.000 0.796 239 G HN 0.243 nan 8.290 nan 0.000 0.568 240 L N 0.751 121.290 121.223 -1.141 0.000 2.137 240 L HA -0.083 4.268 4.340 0.019 0.000 0.213 240 L C 2.747 179.409 176.870 -0.347 0.000 1.085 240 L CA 1.886 55.971 54.840 -1.259 0.000 0.760 240 L CB -0.388 41.021 42.059 -1.083 0.000 0.893 240 L HN 0.203 nan 8.230 nan 0.000 0.434 241 R N -0.809 119.572 120.500 -0.198 0.000 2.119 241 R HA 0.043 4.394 4.340 0.019 0.000 0.222 241 R C 2.273 178.599 176.300 0.043 0.000 1.088 241 R CA 0.938 57.032 56.100 -0.010 0.000 0.984 241 R CB -0.472 29.825 30.300 -0.005 0.000 0.884 241 R HN 0.540 nan 8.270 nan 0.000 0.447 242 A N 0.932 123.782 122.820 0.050 0.000 1.855 242 A HA -0.142 4.189 4.320 0.019 0.000 0.215 242 A C 1.816 179.518 177.584 0.196 0.000 1.191 242 A CA 1.154 53.267 52.037 0.126 0.000 0.613 242 A CB -0.590 18.512 19.000 0.171 0.000 0.829 242 A HN 0.144 nan 8.150 nan 0.000 0.442 243 F N 0.308 120.295 119.950 0.062 0.000 2.075 243 F HA -0.119 4.419 4.527 0.019 0.000 0.297 243 F C 2.884 178.754 175.800 0.117 0.000 1.113 243 F CA 1.022 59.089 58.000 0.112 0.000 1.218 243 F CB -0.907 38.146 39.000 0.088 0.000 0.984 243 F HN 0.249 nan 8.300 nan 0.000 0.472 244 A N -0.075 122.892 122.820 0.244 0.000 1.986 244 A HA -0.170 4.161 4.320 0.019 0.000 0.220 244 A C 2.379 180.007 177.584 0.073 0.000 1.171 244 A CA 1.970 54.069 52.037 0.103 0.000 0.640 244 A CB -1.308 17.710 19.000 0.031 0.000 0.811 244 A HN 0.348 nan 8.150 nan 0.000 0.451 245 A N -1.735 121.142 122.820 0.094 0.000 1.929 245 A HA 0.059 4.390 4.320 0.019 0.000 0.216 245 A C 2.127 179.755 177.584 0.072 0.000 1.176 245 A CA 1.892 53.966 52.037 0.061 0.000 0.628 245 A CB -0.308 18.725 19.000 0.054 0.000 0.816 245 A HN 0.506 nan 8.150 nan 0.000 0.444 246 M N -0.958 118.721 119.600 0.132 0.000 2.357 246 M HA 0.123 4.614 4.480 0.019 0.000 0.266 246 M C 0.548 176.903 176.300 0.091 0.000 1.095 246 M CA 0.733 56.094 55.300 0.102 0.000 1.156 246 M CB 0.085 32.738 32.600 0.089 0.000 1.365 246 M HN 0.428 nan 8.290 nan 0.000 0.447 247 H N -0.587 118.518 119.070 0.057 0.000 2.505 247 H HA 0.107 4.674 4.556 0.019 0.000 0.351 247 H C 0.342 175.699 175.328 0.049 0.000 1.151 247 H CA -0.321 55.774 56.048 0.078 0.000 1.339 247 H CB 1.228 31.090 29.762 0.166 0.000 1.483 247 H HN -0.105 nan 8.280 nan 0.000 0.558 248 K N 0.602 121.086 120.400 0.140 0.000 2.262 248 K HA 0.051 4.382 4.320 0.019 0.000 0.200 248 K C -0.190 176.476 176.600 0.111 0.000 1.049 248 K CA 0.797 57.134 56.287 0.084 0.000 0.979 248 K CB 0.545 33.075 32.500 0.050 0.000 0.773 248 K HN 0.620 nan 8.250 nan 0.000 0.474 249 E N -0.361 119.948 120.200 0.182 0.000 2.356 249 E HA 0.545 4.906 4.350 0.019 0.000 0.275 249 E C -1.229 175.514 176.600 0.239 0.000 0.904 249 E CA -0.810 55.699 56.400 0.181 0.000 0.757 249 E CB 2.232 32.039 29.700 0.180 0.000 1.232 249 E HN 0.017 nan 8.360 nan 0.000 0.442 250 L N -1.641 119.705 121.223 0.205 0.000 2.940 250 L HA 0.679 5.030 4.340 0.019 0.000 0.270 250 L C -1.709 175.300 176.870 0.232 0.000 1.030 250 L CA -1.052 53.928 54.840 0.232 0.000 0.928 250 L CB 1.381 43.579 42.059 0.231 0.000 1.506 250 L HN 0.548 nan 8.230 nan 0.000 0.405 251 I N 1.469 122.196 120.570 0.263 0.000 2.730 251 I HA 0.767 4.948 4.170 0.019 0.000 0.298 251 I C -1.206 175.085 176.117 0.290 0.000 1.089 251 I CA -1.147 60.304 61.300 0.253 0.000 1.041 251 I CB 2.422 40.569 38.000 0.245 0.000 1.235 251 I HN 0.564 nan 8.210 nan 0.000 0.423 252 V N 4.067 124.135 119.914 0.257 0.000 2.733 252 V HA 0.871 5.002 4.120 0.019 0.000 0.306 252 V C -1.149 175.050 176.094 0.175 0.000 1.084 252 V CA -0.179 62.269 62.300 0.247 0.000 0.905 252 V CB 1.774 33.725 31.823 0.214 0.000 1.010 252 V HN 0.827 nan 8.190 nan 0.000 0.424 253 A N 5.083 128.014 122.820 0.185 0.000 2.277 253 A HA 0.875 5.206 4.320 0.019 0.000 0.318 253 A C 0.153 177.781 177.584 0.073 0.000 1.339 253 A CA 0.022 52.134 52.037 0.125 0.000 0.875 253 A CB 0.700 19.793 19.000 0.155 0.000 1.158 253 A HN 1.634 nan 8.150 nan 0.000 0.514 254 S N 1.404 117.080 115.700 -0.040 0.000 2.638 254 S HA 0.839 5.320 4.470 0.019 0.000 0.298 254 S C -0.059 174.359 174.600 -0.304 0.000 1.111 254 S CA -0.617 57.469 58.200 -0.190 0.000 1.027 254 S CB 1.735 64.719 63.200 -0.360 0.000 1.064 254 S HN 1.016 nan 8.310 nan 0.000 0.525 255 S N -0.052 115.405 115.700 -0.406 0.000 2.536 255 S HA 0.574 5.055 4.470 0.019 0.000 0.287 255 S C -1.270 173.053 174.600 -0.461 0.000 1.101 255 S CA -0.608 57.367 58.200 -0.375 0.000 0.950 255 S CB 0.708 63.747 63.200 -0.268 0.000 1.056 255 S HN 0.667 nan 8.310 nan 0.000 0.481 256 Y N 2.180 122.408 120.300 -0.119 0.000 2.485 256 Y HA 0.269 4.832 4.550 0.022 0.000 0.260 256 Y C 2.278 178.128 175.900 -0.083 0.000 1.173 256 Y CA -0.111 57.912 58.100 -0.127 0.000 1.252 256 Y CB -0.055 38.199 38.460 -0.344 0.000 1.123 256 Y HN 0.599 nan 8.280 nan 0.000 0.524 257 S N 0.078 115.763 115.700 -0.025 0.000 2.374 257 S HA -0.216 4.265 4.470 0.019 0.000 0.227 257 S C 1.902 176.283 174.600 -0.364 0.000 1.037 257 S CA 1.767 59.889 58.200 -0.130 0.000 1.024 257 S CB 0.030 63.223 63.200 -0.012 0.000 0.861 257 S HN 0.304 nan 8.310 nan 0.000 0.456 258 K N 1.636 121.971 120.400 -0.109 0.000 2.102 258 K HA 0.138 4.470 4.320 0.019 0.000 0.206 258 K C 1.619 178.387 176.600 0.279 0.000 1.031 258 K CA 0.982 57.290 56.287 0.036 0.000 0.962 258 K CB -0.458 32.092 32.500 0.084 0.000 0.811 258 K HN 0.560 nan 8.250 nan 0.000 0.453 259 N N -0.598 118.372 118.700 0.451 0.000 2.651 259 N HA -0.149 4.602 4.740 0.019 0.000 0.193 259 N C 0.440 176.198 175.510 0.412 0.000 1.149 259 N CA 0.780 54.072 53.050 0.404 0.000 0.933 259 N CB -0.002 38.736 38.487 0.419 0.000 0.974 259 N HN 0.066 nan 8.380 nan 0.000 0.448 260 F N -0.952 119.094 119.950 0.159 0.000 2.856 260 F HA 0.356 4.891 4.527 0.012 0.000 0.338 260 F C 1.490 177.251 175.800 -0.065 0.000 1.100 260 F CA -0.017 58.039 58.000 0.094 0.000 1.150 260 F CB 0.979 39.952 39.000 -0.046 0.000 1.101 260 F HN 0.079 nan 8.300 nan 0.000 0.548 261 G N 1.411 110.159 108.800 -0.088 0.000 2.233 261 G HA2 -0.328 3.643 3.960 0.019 0.000 0.270 261 G HA3 -0.328 3.643 3.960 0.019 0.000 0.270 261 G C 0.774 175.512 174.900 -0.269 0.000 1.011 261 G CA 0.672 45.588 45.100 -0.307 0.000 0.762 261 G HN 0.414 nan 8.290 nan 0.000 0.511 262 L N -0.424 120.669 121.223 -0.217 0.000 2.688 262 L HA 0.233 4.584 4.340 0.019 0.000 0.234 262 L C 2.281 179.133 176.870 -0.030 0.000 1.192 262 L CA -0.665 54.139 54.840 -0.061 0.000 0.984 262 L CB -0.434 41.622 42.059 -0.006 0.000 1.232 262 L HN 0.293 nan 8.230 nan 0.000 0.465 263 Y N 1.038 121.391 120.300 0.087 0.000 1.949 263 Y HA -0.440 4.121 4.550 0.018 0.000 0.232 263 Y C 2.449 178.371 175.900 0.035 0.000 1.205 263 Y CA 2.095 60.228 58.100 0.054 0.000 1.037 263 Y CB -1.065 37.430 38.460 0.060 0.000 0.849 263 Y HN 0.538 nan 8.280 nan 0.000 0.517 264 N N 0.189 119.022 118.700 0.221 0.000 2.515 264 N HA -0.098 4.653 4.740 0.019 0.000 0.191 264 N C 0.611 176.162 175.510 0.068 0.000 1.182 264 N CA 0.875 53.996 53.050 0.118 0.000 0.879 264 N CB -0.311 38.235 38.487 0.098 0.000 0.984 264 N HN 0.498 nan 8.380 nan 0.000 0.453 265 E N 0.595 120.833 120.200 0.063 0.000 2.472 265 E HA 0.066 4.428 4.350 0.019 0.000 0.196 265 E C -0.280 176.316 176.600 -0.006 0.000 1.033 265 E CA -0.134 56.289 56.400 0.039 0.000 0.886 265 E CB 0.226 29.970 29.700 0.074 0.000 0.944 265 E HN 0.173 nan 8.360 nan 0.000 0.492 266 R N 0.106 120.604 120.500 -0.004 0.000 2.730 266 R HA -0.137 4.215 4.340 0.019 0.000 0.290 266 R C -0.463 175.794 176.300 -0.070 0.000 0.964 266 R CA 0.231 56.309 56.100 -0.037 0.000 0.782 266 R CB -2.794 27.466 30.300 -0.065 0.000 2.060 266 R HN 0.107 nan 8.270 nan 0.000 0.503 267 V N 0.794 120.684 119.914 -0.041 0.000 2.482 267 V HA 0.914 5.045 4.120 0.019 0.000 0.295 267 V C 0.282 176.422 176.094 0.076 0.000 1.026 267 V CA 0.500 62.779 62.300 -0.034 0.000 0.856 267 V CB 1.896 33.683 31.823 -0.060 0.000 1.001 267 V HN 0.887 nan 8.190 nan 0.000 0.424 268 G N 4.288 113.134 108.800 0.076 0.000 2.600 268 G HA2 0.932 4.904 3.960 0.019 0.000 0.293 268 G HA3 0.932 4.904 3.960 0.019 0.000 0.293 268 G C -1.263 173.745 174.900 0.179 0.000 1.408 268 G CA -0.185 44.955 45.100 0.067 0.000 0.782 268 G HN 1.592 nan 8.290 nan 0.000 0.482 269 A N -1.558 121.326 122.820 0.106 0.000 2.498 269 A HA 0.691 5.022 4.320 0.019 0.000 0.298 269 A C -1.086 176.558 177.584 0.099 0.000 1.075 269 A CA -0.437 51.705 52.037 0.175 0.000 0.714 269 A CB 1.646 20.778 19.000 0.220 0.000 1.299 269 A HN 1.764 nan 8.150 nan 0.000 0.407 270 C N 1.866 121.250 119.300 0.140 0.000 2.335 270 C HA 0.713 5.184 4.460 0.019 0.000 0.318 270 C C -0.026 175.051 174.990 0.144 0.000 1.150 270 C CA -0.085 59.015 59.018 0.136 0.000 1.466 270 C CB -0.773 27.053 27.740 0.144 0.000 2.024 270 C HN 0.764 nan 8.230 nan 0.000 0.429 271 T N 6.998 121.626 114.554 0.123 0.000 2.733 271 T HA 0.357 4.719 4.350 0.019 0.000 0.294 271 T C -0.186 174.608 174.700 0.157 0.000 0.956 271 T CA -0.042 62.136 62.100 0.130 0.000 0.987 271 T CB 0.595 69.546 68.868 0.138 0.000 0.920 271 T HN 0.574 nan 8.240 nan 0.000 0.470 272 L N 4.383 125.663 121.223 0.096 0.000 2.261 272 L HA 0.419 4.771 4.340 0.019 0.000 0.289 272 L C -0.388 176.522 176.870 0.066 0.000 1.059 272 L CA -0.692 54.195 54.840 0.079 0.000 0.816 272 L CB 0.900 42.983 42.059 0.039 0.000 1.191 272 L HN 0.371 nan 8.230 nan 0.000 0.431 273 V N 4.112 124.080 119.914 0.091 0.000 2.350 273 V HA 0.636 4.767 4.120 0.019 0.000 0.276 273 V C 0.446 176.574 176.094 0.056 0.000 1.028 273 V CA -0.314 61.996 62.300 0.018 0.000 0.860 273 V CB 1.196 32.983 31.823 -0.060 0.000 0.990 273 V HN 0.867 nan 8.190 nan 0.000 0.453 274 A N 4.073 126.916 122.820 0.038 0.000 2.392 274 A HA 0.904 5.236 4.320 0.019 0.000 0.283 274 A C 1.181 178.788 177.584 0.038 0.000 1.197 274 A CA 0.068 52.146 52.037 0.067 0.000 0.895 274 A CB 1.175 20.225 19.000 0.083 0.000 1.400 274 A HN 1.009 nan 8.150 nan 0.000 0.461 275 A N -0.536 122.313 122.820 0.047 0.000 2.119 275 A HA 0.339 4.670 4.320 0.019 0.000 0.216 275 A C 0.356 177.949 177.584 0.016 0.000 1.152 275 A CA 1.602 53.657 52.037 0.030 0.000 0.708 275 A CB -0.476 18.545 19.000 0.035 0.000 0.805 275 A HN 0.977 nan 8.150 nan 0.000 0.460 276 D N -3.562 116.849 120.400 0.019 0.000 2.685 276 D HA 0.056 4.707 4.640 0.019 0.000 0.236 276 D C 0.408 176.716 176.300 0.014 0.000 1.233 276 D CA 0.215 54.222 54.000 0.011 0.000 0.760 276 D CB 0.468 41.277 40.800 0.015 0.000 1.410 276 D HN -0.107 nan 8.370 nan 0.000 0.439 277 S N 0.150 115.854 115.700 0.006 0.000 2.372 277 S HA -0.294 4.187 4.470 0.019 0.000 0.227 277 S C 1.434 176.047 174.600 0.022 0.000 1.044 277 S CA 2.173 60.377 58.200 0.006 0.000 1.050 277 S CB -0.396 62.806 63.200 0.002 0.000 0.901 277 S HN 0.523 nan 8.310 nan 0.000 0.447 278 E N 0.233 120.449 120.200 0.026 0.000 2.058 278 E HA -0.158 4.204 4.350 0.019 0.000 0.194 278 E C 2.257 178.887 176.600 0.050 0.000 0.997 278 E CA 2.039 58.460 56.400 0.035 0.000 0.801 278 E CB -0.618 29.100 29.700 0.030 0.000 0.746 278 E HN 0.869 nan 8.360 nan 0.000 0.450 279 T N -1.777 112.809 114.554 0.054 0.000 2.978 279 T HA -0.006 4.355 4.350 0.019 0.000 0.262 279 T C 2.072 176.830 174.700 0.097 0.000 1.063 279 T CA 0.954 63.099 62.100 0.075 0.000 1.140 279 T CB -0.396 68.516 68.868 0.073 0.000 0.886 279 T HN 0.016 nan 8.240 nan 0.000 0.470 280 V N 2.122 122.081 119.914 0.076 0.000 2.568 280 V HA -0.162 3.969 4.120 0.019 0.000 0.253 280 V C 2.012 178.172 176.094 0.110 0.000 1.072 280 V CA 2.315 64.661 62.300 0.078 0.000 1.084 280 V CB -0.729 31.105 31.823 0.017 0.000 0.676 280 V HN 0.464 nan 8.190 nan 0.000 0.469 281 D N -0.628 119.832 120.400 0.100 0.000 2.123 281 D HA -0.095 4.557 4.640 0.019 0.000 0.200 281 D C 2.376 178.781 176.300 0.176 0.000 0.976 281 D CA 0.977 55.060 54.000 0.138 0.000 0.831 281 D CB -0.261 40.594 40.800 0.093 0.000 0.974 281 D HN 0.378 nan 8.370 nan 0.000 0.469 282 R N 0.619 121.202 120.500 0.140 0.000 2.080 282 R HA -0.072 4.279 4.340 0.019 0.000 0.236 282 R C 2.223 178.636 176.300 0.188 0.000 1.137 282 R CA 1.295 57.477 56.100 0.137 0.000 0.943 282 R CB -0.317 30.049 30.300 0.110 0.000 0.846 282 R HN 0.093 nan 8.270 nan 0.000 0.431 283 A N 0.281 123.240 122.820 0.232 0.000 1.933 283 A HA -0.195 4.136 4.320 0.019 0.000 0.218 283 A C 1.926 179.700 177.584 0.315 0.000 1.175 283 A CA 1.132 53.380 52.037 0.352 0.000 0.628 283 A CB -0.588 18.630 19.000 0.362 0.000 0.814 283 A HN 0.348 nan 8.150 nan 0.000 0.444 284 F N 1.730 121.712 119.950 0.053 0.000 2.186 284 F HA -0.139 4.399 4.527 0.018 0.000 0.299 284 F C 2.823 178.639 175.800 0.026 0.000 1.090 284 F CA 1.504 59.493 58.000 -0.018 0.000 1.307 284 F CB -0.434 38.560 39.000 -0.010 0.000 1.019 284 F HN 0.343 nan 8.300 nan 0.000 0.489 285 S N -0.501 115.246 115.700 0.079 0.000 2.383 285 S HA -0.250 4.231 4.470 0.019 0.000 0.229 285 S C 1.889 176.466 174.600 -0.038 0.000 1.030 285 S CA 1.252 59.445 58.200 -0.012 0.000 1.002 285 S CB -0.641 62.593 63.200 0.057 0.000 0.829 285 S HN 0.461 nan 8.310 nan 0.000 0.467 286 Q N 0.378 120.220 119.800 0.071 0.000 2.230 286 Q HA 0.141 4.492 4.340 0.019 0.000 0.202 286 Q C 2.096 178.176 176.000 0.133 0.000 0.963 286 Q CA 1.163 57.044 55.803 0.131 0.000 0.866 286 Q CB -0.395 28.486 28.738 0.239 0.000 0.931 286 Q HN 0.777 nan 8.270 nan 0.000 0.452 287 M N 0.563 120.173 119.600 0.017 0.000 2.099 287 M HA -0.168 4.323 4.480 0.019 0.000 0.262 287 M C 1.718 177.858 176.300 -0.266 0.000 1.067 287 M CA 1.537 56.742 55.300 -0.159 0.000 1.124 287 M CB 0.096 32.400 32.600 -0.494 0.000 1.353 287 M HN -0.060 nan 8.290 nan 0.000 0.410 288 K N 0.406 120.543 120.400 -0.439 0.000 2.103 288 K HA -0.130 4.201 4.320 0.019 0.000 0.207 288 K C 2.008 178.486 176.600 -0.204 0.000 1.048 288 K CA 1.492 57.557 56.287 -0.370 0.000 0.930 288 K CB -0.418 31.856 32.500 -0.377 0.000 0.716 288 K HN 0.478 nan 8.250 nan 0.000 0.444 289 A N 1.600 124.341 122.820 -0.132 0.000 1.908 289 A HA -0.188 4.143 4.320 0.019 0.000 0.218 289 A C 2.391 179.927 177.584 -0.080 0.000 1.181 289 A CA 2.004 53.993 52.037 -0.080 0.000 0.627 289 A CB -0.792 18.189 19.000 -0.032 0.000 0.818 289 A HN 0.354 nan 8.150 nan 0.000 0.445 290 A N -0.018 122.769 122.820 -0.055 0.000 1.877 290 A HA -0.109 4.222 4.320 0.019 0.000 0.216 290 A C 2.143 179.642 177.584 -0.142 0.000 1.186 290 A CA 1.579 53.589 52.037 -0.045 0.000 0.620 290 A CB -0.663 18.357 19.000 0.033 0.000 0.822 290 A HN 0.505 nan 8.150 nan 0.000 0.443 291 I N -0.995 119.444 120.570 -0.219 0.000 2.127 291 I HA -0.296 3.885 4.170 0.019 0.000 0.241 291 I C 2.723 178.570 176.117 -0.450 0.000 1.075 291 I CA 1.871 62.907 61.300 -0.440 0.000 1.334 291 I CB -0.380 37.399 38.000 -0.369 0.000 1.040 291 I HN 0.365 nan 8.210 nan 0.000 0.405 292 R N 0.996 121.333 120.500 -0.271 0.000 2.170 292 R HA -0.207 4.145 4.340 0.019 0.000 0.242 292 R C 2.085 178.285 176.300 -0.167 0.000 1.145 292 R CA 1.676 57.656 56.100 -0.199 0.000 0.984 292 R CB -0.151 30.066 30.300 -0.139 0.000 0.869 292 R HN 0.432 nan 8.270 nan 0.000 0.455 293 A N -0.008 122.720 122.820 -0.153 0.000 2.081 293 A HA -0.042 4.289 4.320 0.019 0.000 0.214 293 A C 1.667 179.189 177.584 -0.102 0.000 1.158 293 A CA 0.590 52.567 52.037 -0.100 0.000 0.724 293 A CB -0.203 18.756 19.000 -0.067 0.000 0.826 293 A HN 0.326 nan 8.150 nan 0.000 0.463 294 N N -0.370 118.219 118.700 -0.185 0.000 2.255 294 N HA -0.045 4.706 4.740 0.019 0.000 0.192 294 N C 1.194 176.659 175.510 -0.076 0.000 1.049 294 N CA 1.992 54.959 53.050 -0.138 0.000 0.886 294 N CB -0.201 38.179 38.487 -0.177 0.000 1.064 294 N HN 0.529 nan 8.380 nan 0.000 0.457 295 Y N -2.687 117.614 120.300 0.001 0.000 2.527 295 Y HA 0.591 5.153 4.550 0.021 0.000 0.247 295 Y C 1.324 177.226 175.900 0.002 0.000 1.138 295 Y CA 0.174 58.277 58.100 0.005 0.000 1.228 295 Y CB 0.062 38.528 38.460 0.010 0.000 1.252 295 Y HN 0.026 nan 8.280 nan 0.000 0.531 296 S N 0.290 115.904 115.700 -0.144 0.000 2.858 296 S HA -0.262 4.220 4.470 0.019 0.000 0.251 296 S C -0.379 174.224 174.600 0.006 0.000 1.305 296 S CA 1.566 59.725 58.200 -0.069 0.000 2.860 296 S CB -1.611 61.580 63.200 -0.014 0.000 0.782 296 S HN 0.803 nan 8.310 nan 0.000 0.478 297 N N 2.332 121.150 118.700 0.196 0.000 2.357 297 N HA 0.707 5.458 4.740 0.019 0.000 0.284 297 N C -3.220 172.477 175.510 0.311 0.000 1.236 297 N CA -1.420 51.761 53.050 0.219 0.000 0.774 297 N CB 1.462 40.061 38.487 0.186 0.000 1.534 297 N HN 0.286 nan 8.380 nan 0.000 0.478 298 P HA 0.409 nan 4.420 nan 0.000 0.279 298 P C -2.708 174.570 177.300 -0.037 0.000 1.276 298 P CA -1.530 61.572 63.100 0.004 0.000 0.801 298 P CB -0.209 31.467 31.700 -0.040 0.000 1.127 299 P HA 0.217 nan 4.420 nan 0.000 0.282 299 P C 0.201 177.449 177.300 -0.088 0.000 1.262 299 P CA -0.077 62.978 63.100 -0.074 0.000 0.773 299 P CB 0.506 32.153 31.700 -0.089 0.000 0.879 300 A N 3.065 125.855 122.820 -0.050 0.000 1.897 300 A HA -0.215 4.116 4.320 0.019 0.000 0.215 300 A C 1.989 179.534 177.584 -0.065 0.000 1.181 300 A CA 1.578 53.575 52.037 -0.067 0.000 0.620 300 A CB -1.544 17.436 19.000 -0.034 0.000 0.821 300 A HN 0.633 nan 8.150 nan 0.000 0.443 301 H N -0.237 118.777 119.070 -0.093 0.000 2.296 301 H HA -0.161 4.392 4.556 -0.005 0.000 0.291 301 H C 2.264 177.532 175.328 -0.100 0.000 1.074 301 H CA 2.739 58.739 56.048 -0.079 0.000 1.176 301 H CB -0.756 28.971 29.762 -0.058 0.000 1.357 301 H HN 0.332 nan 8.280 nan 0.000 0.520 302 G N -0.550 108.211 108.800 -0.065 0.000 2.475 302 G HA2 -0.295 3.677 3.960 0.019 0.000 0.220 302 G HA3 -0.295 3.677 3.960 0.019 0.000 0.220 302 G C 1.825 176.573 174.900 -0.254 0.000 1.125 302 G CA 1.234 46.246 45.100 -0.146 0.000 0.755 302 G HN 0.673 nan 8.290 nan 0.000 0.565 303 A N 0.138 122.776 122.820 -0.302 0.000 1.929 303 A HA 0.125 4.456 4.320 0.019 0.000 0.216 303 A C 2.635 180.069 177.584 -0.251 0.000 1.176 303 A CA 2.023 53.797 52.037 -0.437 0.000 0.628 303 A CB -0.593 17.978 19.000 -0.714 0.000 0.816 303 A HN 0.320 nan 8.150 nan 0.000 0.444 304 S N -0.589 114.975 115.700 -0.227 0.000 2.368 304 S HA -0.114 4.367 4.470 0.019 0.000 0.224 304 S C 1.889 176.374 174.600 -0.192 0.000 1.029 304 S CA 1.367 59.468 58.200 -0.166 0.000 0.988 304 S CB -0.350 62.763 63.200 -0.145 0.000 0.838 304 S HN 0.311 nan 8.310 nan 0.000 0.462 305 V N 1.332 121.080 119.914 -0.275 0.000 2.469 305 V HA -0.128 4.003 4.120 0.019 0.000 0.251 305 V C 2.161 178.114 176.094 -0.235 0.000 1.064 305 V CA 1.546 63.701 62.300 -0.242 0.000 1.066 305 V CB -0.517 31.149 31.823 -0.261 0.000 0.667 305 V HN 0.372 nan 8.190 nan 0.000 0.461 306 V N -0.196 119.519 119.914 -0.333 0.000 2.535 306 V HA -0.072 4.059 4.120 0.019 0.000 0.246 306 V C 2.586 178.449 176.094 -0.385 0.000 1.045 306 V CA 1.457 63.426 62.300 -0.553 0.000 1.058 306 V CB -0.850 30.411 31.823 -0.936 0.000 0.689 306 V HN 0.522 nan 8.190 nan 0.000 0.461 307 A N 1.385 124.092 122.820 -0.189 0.000 1.858 307 A HA -0.235 4.096 4.320 0.019 0.000 0.216 307 A C 2.544 180.026 177.584 -0.170 0.000 1.190 307 A CA 2.711 54.662 52.037 -0.144 0.000 0.617 307 A CB -1.159 17.820 19.000 -0.034 0.000 0.827 307 A HN 0.608 nan 8.150 nan 0.000 0.443 308 T N -1.342 113.115 114.554 -0.161 0.000 2.746 308 T HA -0.108 4.254 4.350 0.019 0.000 0.267 308 T C 1.838 176.420 174.700 -0.197 0.000 1.039 308 T CA 1.550 63.537 62.100 -0.190 0.000 1.142 308 T CB -0.638 68.103 68.868 -0.213 0.000 0.866 308 T HN 0.328 nan 8.240 nan 0.000 0.444 309 I N 0.761 121.220 120.570 -0.185 0.000 2.286 309 I HA -0.064 4.117 4.170 0.019 0.000 0.248 309 I C 2.460 178.476 176.117 -0.169 0.000 1.115 309 I CA 1.264 62.467 61.300 -0.162 0.000 1.392 309 I CB -0.284 37.627 38.000 -0.149 0.000 1.065 309 I HN 0.258 nan 8.210 nan 0.000 0.418 310 L N -0.075 121.017 121.223 -0.217 0.000 2.270 310 L HA -0.056 4.296 4.340 0.019 0.000 0.210 310 L C 2.404 179.195 176.870 -0.133 0.000 1.104 310 L CA 0.936 55.661 54.840 -0.192 0.000 0.804 310 L CB -0.318 41.575 42.059 -0.276 0.000 0.937 310 L HN 0.296 nan 8.230 nan 0.000 0.450 311 S N -1.655 113.962 115.700 -0.138 0.000 2.575 311 S HA 0.022 4.504 4.470 0.019 0.000 0.215 311 S C 0.727 175.266 174.600 -0.102 0.000 0.966 311 S CA -0.320 57.815 58.200 -0.109 0.000 0.911 311 S CB -0.277 62.859 63.200 -0.107 0.000 0.780 311 S HN 0.315 nan 8.310 nan 0.000 0.514 312 N N 1.578 120.211 118.700 -0.112 0.000 2.446 312 N HA 0.232 4.983 4.740 0.019 0.000 0.265 312 N C -0.385 175.084 175.510 -0.068 0.000 0.975 312 N CA -0.330 52.656 53.050 -0.106 0.000 0.928 312 N CB 1.561 39.955 38.487 -0.155 0.000 1.160 312 N HN -0.079 nan 8.380 nan 0.000 0.495 313 D N 2.630 122.999 120.400 -0.051 0.000 2.218 313 D HA -0.094 4.558 4.640 0.019 0.000 0.204 313 D C 1.362 177.647 176.300 -0.024 0.000 0.976 313 D CA 0.925 54.907 54.000 -0.030 0.000 0.853 313 D CB 0.233 41.017 40.800 -0.027 0.000 0.939 313 D HN 0.690 nan 8.370 nan 0.000 0.481 314 A N 0.757 123.557 122.820 -0.033 0.000 1.872 314 A HA -0.102 4.229 4.320 0.019 0.000 0.214 314 A C 2.112 179.684 177.584 -0.020 0.000 1.187 314 A CA 0.703 52.723 52.037 -0.027 0.000 0.614 314 A CB -0.535 18.446 19.000 -0.031 0.000 0.826 314 A HN 0.108 nan 8.150 nan 0.000 0.442 315 L N -0.167 121.038 121.223 -0.030 0.000 2.093 315 L HA -0.045 4.306 4.340 0.019 0.000 0.208 315 L C 2.501 179.391 176.870 0.033 0.000 1.085 315 L CA 1.930 56.759 54.840 -0.018 0.000 0.755 315 L CB -0.906 41.117 42.059 -0.060 0.000 0.904 315 L HN 0.506 nan 8.230 nan 0.000 0.435 316 R N -0.714 119.807 120.500 0.035 0.000 2.096 316 R HA -0.144 4.207 4.340 0.019 0.000 0.235 316 R C 2.162 178.550 176.300 0.148 0.000 1.127 316 R CA 1.317 57.498 56.100 0.134 0.000 0.968 316 R CB -0.122 30.231 30.300 0.088 0.000 0.861 316 R HN 0.338 nan 8.270 nan 0.000 0.440 317 A N 1.122 123.968 122.820 0.043 0.000 1.902 317 A HA -0.132 4.200 4.320 0.019 0.000 0.217 317 A C 2.134 179.693 177.584 -0.041 0.000 1.181 317 A CA 1.367 53.397 52.037 -0.011 0.000 0.623 317 A CB -0.465 18.520 19.000 -0.025 0.000 0.818 317 A HN 0.348 nan 8.150 nan 0.000 0.443 318 I N -2.312 118.249 120.570 -0.016 0.000 2.142 318 I HA -0.273 3.908 4.170 0.019 0.000 0.240 318 I C 2.451 178.530 176.117 -0.062 0.000 1.078 318 I CA 1.771 63.049 61.300 -0.037 0.000 1.343 318 I CB -0.442 37.550 38.000 -0.013 0.000 1.046 318 I HN 0.740 nan 8.210 nan 0.000 0.405 319 W N 2.249 123.435 121.300 -0.189 0.000 2.333 319 W HA -0.272 4.400 4.660 0.019 0.000 0.316 319 W C 2.360 178.699 176.519 -0.300 0.000 1.215 319 W CA 1.841 59.014 57.345 -0.287 0.000 1.278 319 W CB -0.412 28.822 29.460 -0.376 0.000 1.154 319 W HN 0.092 nan 8.180 nan 0.000 0.486 320 E N -0.419 119.442 120.200 -0.565 0.000 2.331 320 E HA -0.310 4.052 4.350 0.019 0.000 0.199 320 E C 1.958 178.193 176.600 -0.608 0.000 1.008 320 E CA 1.462 57.363 56.400 -0.832 0.000 0.843 320 E CB -0.062 29.426 29.700 -0.353 0.000 0.761 320 E HN 0.334 nan 8.360 nan 0.000 0.507 321 Q N 0.268 119.811 119.800 -0.428 0.000 2.259 321 Q HA -0.030 4.321 4.340 0.019 0.000 0.201 321 Q C 1.456 177.249 176.000 -0.345 0.000 0.938 321 Q CA 1.063 56.678 55.803 -0.313 0.000 0.872 321 Q CB 0.256 28.877 28.738 -0.196 0.000 0.971 321 Q HN 0.240 nan 8.270 nan 0.000 0.494 322 E N 0.028 120.000 120.200 -0.379 0.000 2.051 322 E HA -0.193 4.168 4.350 0.019 0.000 0.192 322 E C 1.810 178.130 176.600 -0.466 0.000 0.991 322 E CA 1.188 57.381 56.400 -0.345 0.000 0.799 322 E CB -0.216 29.320 29.700 -0.273 0.000 0.748 322 E HN 0.252 nan 8.360 nan 0.000 0.449 323 L N 1.259 122.056 121.223 -0.710 0.000 2.013 323 L HA -0.216 4.135 4.340 0.019 0.000 0.212 323 L C 2.606 179.108 176.870 -0.613 0.000 1.073 323 L CA 2.575 56.956 54.840 -0.766 0.000 0.753 323 L CB -1.134 40.303 42.059 -1.035 0.000 0.890 323 L HN 0.200 nan 8.230 nan 0.000 0.432 324 T N -3.118 111.135 114.554 -0.500 0.000 2.962 324 T HA -0.139 4.223 4.350 0.019 0.000 0.270 324 T C 1.620 176.167 174.700 -0.254 0.000 1.088 324 T CA 1.284 63.174 62.100 -0.350 0.000 1.127 324 T CB -0.475 68.226 68.868 -0.279 0.000 0.883 324 T HN 0.412 nan 8.240 nan 0.000 0.493 325 D N 0.848 121.100 120.400 -0.247 0.000 2.117 325 D HA 0.021 4.672 4.640 0.019 0.000 0.198 325 D C 2.115 178.339 176.300 -0.127 0.000 0.982 325 D CA 1.100 55.009 54.000 -0.153 0.000 0.828 325 D CB -0.301 40.420 40.800 -0.131 0.000 0.967 325 D HN 0.473 nan 8.370 nan 0.000 0.464 326 M N 0.144 119.594 119.600 -0.249 0.000 2.059 326 M HA -0.139 4.353 4.480 0.019 0.000 0.259 326 M C 2.389 178.660 176.300 -0.048 0.000 1.072 326 M CA 1.296 56.435 55.300 -0.267 0.000 1.117 326 M CB -0.191 32.058 32.600 -0.584 0.000 1.320 326 M HN -0.124 nan 8.290 nan 0.000 0.408 327 R N 0.410 120.779 120.500 -0.218 0.000 2.096 327 R HA -0.223 4.128 4.340 0.019 0.000 0.240 327 R C 2.106 178.408 176.300 0.004 0.000 1.139 327 R CA 2.059 58.102 56.100 -0.095 0.000 0.952 327 R CB -0.221 29.943 30.300 -0.227 0.000 0.854 327 R HN 0.490 nan 8.270 nan 0.000 0.436 328 Q N -0.540 119.236 119.800 -0.040 0.000 2.124 328 Q HA -0.183 4.169 4.340 0.019 0.000 0.202 328 Q C 2.245 178.264 176.000 0.032 0.000 0.977 328 Q CA 1.382 57.179 55.803 -0.010 0.000 0.850 328 Q CB -0.134 28.582 28.738 -0.037 0.000 0.901 328 Q HN 0.333 nan 8.270 nan 0.000 0.429 329 R N 0.864 121.403 120.500 0.066 0.000 2.075 329 R HA -0.119 4.232 4.340 0.019 0.000 0.232 329 R C 2.124 178.483 176.300 0.098 0.000 1.126 329 R CA 1.115 57.275 56.100 0.099 0.000 0.963 329 R CB -0.152 30.256 30.300 0.179 0.000 0.858 329 R HN 0.234 nan 8.270 nan 0.000 0.435 330 I N 0.875 121.532 120.570 0.145 0.000 2.286 330 I HA -0.285 3.896 4.170 0.019 0.000 0.248 330 I C 2.187 178.336 176.117 0.053 0.000 1.115 330 I CA 1.362 62.720 61.300 0.097 0.000 1.392 330 I CB -0.321 37.767 38.000 0.147 0.000 1.065 330 I HN 0.307 nan 8.210 nan 0.000 0.418 331 Q N 0.411 120.248 119.800 0.061 0.000 2.369 331 Q HA -0.108 4.243 4.340 0.019 0.000 0.206 331 Q C 2.204 178.224 176.000 0.035 0.000 0.963 331 Q CA 0.806 56.636 55.803 0.045 0.000 0.894 331 Q CB 0.012 28.775 28.738 0.043 0.000 0.965 331 Q HN 0.551 nan 8.270 nan 0.000 0.475 332 R N -0.349 120.170 120.500 0.032 0.000 2.100 332 R HA 0.089 4.440 4.340 0.019 0.000 0.220 332 R C 2.093 178.408 176.300 0.025 0.000 1.091 332 R CA 0.617 56.732 56.100 0.025 0.000 0.986 332 R CB 0.044 30.357 30.300 0.021 0.000 0.888 332 R HN 0.207 nan 8.270 nan 0.000 0.444 333 M N 0.565 120.175 119.600 0.018 0.000 2.296 333 M HA -0.061 4.430 4.480 0.019 0.000 0.265 333 M C 1.937 178.255 176.300 0.031 0.000 1.064 333 M CA 1.467 56.770 55.300 0.006 0.000 1.109 333 M CB -0.609 31.968 32.600 -0.039 0.000 1.396 333 M HN 0.111 nan 8.290 nan 0.000 0.430 334 R N 0.740 121.260 120.500 0.034 0.000 2.070 334 R HA -0.155 4.196 4.340 0.019 0.000 0.232 334 R C 2.261 178.621 176.300 0.100 0.000 1.138 334 R CA 1.627 57.767 56.100 0.067 0.000 0.936 334 R CB -0.608 29.722 30.300 0.049 0.000 0.839 334 R HN 0.587 nan 8.270 nan 0.000 0.429 335 Q N 0.780 120.615 119.800 0.058 0.000 2.291 335 Q HA -0.099 4.252 4.340 0.019 0.000 0.205 335 Q C 2.134 178.154 176.000 0.033 0.000 0.970 335 Q CA 1.070 56.896 55.803 0.038 0.000 0.876 335 Q CB -0.230 28.523 28.738 0.024 0.000 0.935 335 Q HN 0.386 nan 8.270 nan 0.000 0.455 336 L N 0.030 121.283 121.223 0.050 0.000 2.056 336 L HA -0.118 4.234 4.340 0.019 0.000 0.207 336 L C 2.348 179.254 176.870 0.060 0.000 1.078 336 L CA 0.954 55.818 54.840 0.040 0.000 0.749 336 L CB -0.225 41.858 42.059 0.040 0.000 0.901 336 L HN 0.151 nan 8.230 nan 0.000 0.433 337 F N -0.021 119.882 119.950 -0.079 0.000 2.095 337 F HA -0.229 4.309 4.527 0.020 0.000 0.298 337 F C 2.212 177.926 175.800 -0.143 0.000 1.104 337 F CA 1.851 59.782 58.000 -0.116 0.000 1.232 337 F CB -0.628 38.303 39.000 -0.116 0.000 0.987 337 F HN -0.195 nan 8.300 nan 0.000 0.475 338 V N 1.020 120.855 119.914 -0.132 0.000 2.233 338 V HA -0.372 3.759 4.120 0.019 0.000 0.247 338 V C 2.359 178.331 176.094 -0.202 0.000 1.050 338 V CA 2.274 64.441 62.300 -0.221 0.000 1.010 338 V CB -0.927 30.849 31.823 -0.078 0.000 0.637 338 V HN 0.362 nan 8.190 nan 0.000 0.444 339 N N 0.173 118.806 118.700 -0.111 0.000 2.069 339 N HA -0.160 4.591 4.740 0.019 0.000 0.191 339 N C 1.906 177.346 175.510 -0.117 0.000 1.031 339 N CA 2.156 55.153 53.050 -0.088 0.000 0.852 339 N CB -0.704 37.755 38.487 -0.047 0.000 1.018 339 N HN 0.510 nan 8.380 nan 0.000 0.423 340 T N 2.215 116.688 114.554 -0.134 0.000 2.746 340 T HA -0.036 4.325 4.350 0.019 0.000 0.267 340 T C 2.229 176.805 174.700 -0.207 0.000 1.039 340 T CA 0.689 62.706 62.100 -0.138 0.000 1.142 340 T CB -0.305 68.503 68.868 -0.099 0.000 0.866 340 T HN 0.128 nan 8.240 nan 0.000 0.444 341 L N 0.783 121.791 121.223 -0.358 0.000 1.989 341 L HA -0.159 4.193 4.340 0.019 0.000 0.211 341 L C 2.918 179.645 176.870 -0.238 0.000 1.071 341 L CA 1.538 56.126 54.840 -0.420 0.000 0.749 341 L CB -0.566 41.034 42.059 -0.765 0.000 0.890 341 L HN 0.283 nan 8.230 nan 0.000 0.431 342 Q N -0.237 119.451 119.800 -0.187 0.000 2.368 342 Q HA -0.260 4.091 4.340 0.019 0.000 0.210 342 Q C 1.913 177.869 176.000 -0.074 0.000 0.982 342 Q CA 1.469 57.217 55.803 -0.093 0.000 0.884 342 Q CB 0.157 28.855 28.738 -0.067 0.000 0.933 342 Q HN 0.509 nan 8.270 nan 0.000 0.460 343 E N -0.703 119.442 120.200 -0.091 0.000 2.127 343 E HA -0.073 4.288 4.350 0.019 0.000 0.191 343 E C 1.643 178.205 176.600 -0.063 0.000 0.964 343 E CA 0.153 56.513 56.400 -0.066 0.000 0.832 343 E CB 0.330 29.991 29.700 -0.065 0.000 0.790 343 E HN 0.088 nan 8.360 nan 0.000 0.465 344 K N 0.040 120.390 120.400 -0.084 0.000 2.152 344 K HA -0.056 4.275 4.320 0.019 0.000 0.206 344 K C 0.587 177.154 176.600 -0.054 0.000 1.048 344 K CA 1.177 57.421 56.287 -0.072 0.000 0.933 344 K CB -0.103 32.338 32.500 -0.098 0.000 0.721 344 K HN 0.276 nan 8.250 nan 0.000 0.447 345 G N 0.071 108.840 108.800 -0.052 0.000 3.152 345 G HA2 0.339 4.311 3.960 0.019 0.000 0.666 345 G HA3 0.339 4.311 3.960 0.019 0.000 0.666 345 G C -0.720 174.169 174.900 -0.018 0.000 1.205 345 G CA -0.266 44.817 45.100 -0.030 0.000 1.178 345 G HN 0.474 nan 8.290 nan 0.000 0.510 346 A N 1.556 124.373 122.820 -0.005 0.000 2.546 346 A HA 0.635 4.966 4.320 0.019 0.000 0.303 346 A C -0.293 177.309 177.584 0.030 0.000 0.919 346 A CA -0.232 51.813 52.037 0.013 0.000 0.603 346 A CB -0.149 18.861 19.000 0.017 0.000 1.374 346 A HN 1.368 nan 8.150 nan 0.000 0.442 347 N N 0.396 119.117 118.700 0.036 0.000 2.492 347 N HA 0.556 5.307 4.740 0.019 0.000 0.262 347 N C 0.424 175.977 175.510 0.072 0.000 1.202 347 N CA 1.103 54.178 53.050 0.043 0.000 0.926 347 N CB 0.311 38.818 38.487 0.034 0.000 1.078 347 N HN 0.792 nan 8.380 nan 0.000 0.454 348 R N 0.783 121.331 120.500 0.080 0.000 4.263 348 R HA 0.333 4.684 4.340 0.019 0.000 0.254 348 R C -1.865 174.481 176.300 0.076 0.000 0.905 348 R CA -0.826 55.343 56.100 0.116 0.000 0.690 348 R CB 0.464 30.948 30.300 0.307 0.000 1.942 348 R HN 0.411 nan 8.270 nan 0.000 0.391 349 D N -1.308 119.156 120.400 0.107 0.000 3.463 349 D HA 0.112 4.763 4.640 0.019 0.000 0.117 349 D C -1.631 174.659 176.300 -0.017 0.000 0.807 349 D CA -0.125 53.923 54.000 0.079 0.000 2.034 349 D CB -0.543 40.287 40.800 0.050 0.000 0.882 349 D HN 0.463 nan 8.370 nan 0.000 0.920 350 F N 1.631 121.492 119.950 -0.147 0.000 2.713 350 F HA 0.168 4.706 4.527 0.019 0.000 0.294 350 F C 2.248 177.753 175.800 -0.492 0.000 1.152 350 F CA 0.145 57.896 58.000 -0.414 0.000 1.385 350 F CB 0.526 39.264 39.000 -0.437 0.000 0.981 350 F HN 0.322 nan 8.300 nan 0.000 0.514 351 S N 1.030 116.680 115.700 -0.084 0.000 2.419 351 S HA -0.264 4.217 4.470 0.019 0.000 0.235 351 S C 2.162 176.737 174.600 -0.042 0.000 1.019 351 S CA 1.655 59.831 58.200 -0.040 0.000 0.982 351 S CB -0.640 62.583 63.200 0.037 0.000 0.789 351 S HN 0.538 nan 8.310 nan 0.000 0.490 352 F N 1.034 121.003 119.950 0.033 0.000 2.269 352 F HA 0.104 4.642 4.527 0.019 0.000 0.301 352 F C 1.802 177.657 175.800 0.092 0.000 1.082 352 F CA 0.308 58.338 58.000 0.050 0.000 1.360 352 F CB -0.750 38.256 39.000 0.010 0.000 1.041 352 F HN 0.147 nan 8.300 nan 0.000 0.512 353 I N 1.777 122.010 120.570 -0.562 0.000 2.248 353 I HA -0.293 3.889 4.170 0.019 0.000 0.248 353 I C 2.462 178.585 176.117 0.010 0.000 1.107 353 I CA 1.533 62.707 61.300 -0.211 0.000 1.373 353 I CB -1.065 36.834 38.000 -0.170 0.000 1.055 353 I HN 0.312 nan 8.210 nan 0.000 0.418 354 I N 0.303 120.876 120.570 0.005 0.000 2.700 354 I HA -0.229 3.952 4.170 0.019 0.000 0.261 354 I C 2.094 178.258 176.117 0.078 0.000 1.219 354 I CA 0.903 62.231 61.300 0.046 0.000 1.463 354 I CB -0.345 37.676 38.000 0.034 0.000 1.092 354 I HN 0.157 nan 8.210 nan 0.000 0.452 355 K N 0.789 121.256 120.400 0.112 0.000 2.379 355 K HA 0.131 4.462 4.320 0.019 0.000 0.194 355 K C 0.401 177.089 176.600 0.148 0.000 1.031 355 K CA 0.266 56.632 56.287 0.132 0.000 1.037 355 K CB 0.158 32.752 32.500 0.156 0.000 0.824 355 K HN 0.464 nan 8.250 nan 0.000 0.516 356 Q N 1.442 121.339 119.800 0.162 0.000 2.261 356 Q HA 0.160 4.511 4.340 0.019 0.000 0.252 356 Q C -0.295 175.781 176.000 0.126 0.000 0.915 356 Q CA -0.502 55.400 55.803 0.164 0.000 0.915 356 Q CB 0.890 29.747 28.738 0.199 0.000 1.204 356 Q HN 0.000 nan 8.270 nan 0.000 0.421 357 N N 0.520 119.301 118.700 0.134 0.000 2.405 357 N HA 0.479 5.230 4.740 0.019 0.000 0.269 357 N C 0.499 176.049 175.510 0.067 0.000 1.249 357 N CA 0.519 53.642 53.050 0.121 0.000 0.974 357 N CB 0.275 38.861 38.487 0.165 0.000 1.204 357 N HN 0.821 nan 8.380 nan 0.000 0.565 358 G N -0.230 108.600 108.800 0.050 0.000 2.645 358 G HA2 -0.279 3.692 3.960 0.019 0.000 0.246 358 G HA3 -0.279 3.692 3.960 0.019 0.000 0.246 358 G C 0.445 175.199 174.900 -0.242 0.000 1.322 358 G CA 0.418 45.448 45.100 -0.118 0.000 0.898 358 G HN 0.503 nan 8.290 nan 0.000 0.573 359 M N -0.313 118.925 119.600 -0.603 0.000 2.509 359 M HA 0.355 4.846 4.480 0.019 0.000 0.250 359 M C 0.255 176.100 176.300 -0.758 0.000 1.132 359 M CA 0.710 55.572 55.300 -0.730 0.000 1.080 359 M CB 0.244 32.215 32.600 -1.048 0.000 1.408 359 M HN 0.246 nan 8.290 nan 0.000 0.484 360 F N 0.056 119.889 119.950 -0.194 0.000 2.557 360 F HA 0.680 5.219 4.527 0.019 0.000 0.336 360 F C 0.454 176.206 175.800 -0.080 0.000 1.058 360 F CA -1.215 56.697 58.000 -0.147 0.000 0.988 360 F CB 1.349 40.236 39.000 -0.189 0.000 1.275 360 F HN -0.095 nan 8.300 nan 0.000 0.488 361 S N -0.119 115.694 115.700 0.189 0.000 2.565 361 S HA 0.525 5.006 4.470 0.019 0.000 0.274 361 S C -1.778 172.989 174.600 0.278 0.000 1.144 361 S CA -0.845 57.470 58.200 0.191 0.000 0.849 361 S CB 1.109 64.421 63.200 0.187 0.000 1.103 361 S HN 0.314 nan 8.310 nan 0.000 0.455 362 F N 3.029 123.093 119.950 0.190 0.000 2.368 362 F HA 0.483 5.021 4.527 0.019 0.000 0.362 362 F C 1.946 177.945 175.800 0.331 0.000 1.137 362 F CA -1.066 57.032 58.000 0.165 0.000 1.161 362 F CB 1.000 39.985 39.000 -0.026 0.000 1.265 362 F HN 0.934 nan 8.300 nan 0.000 0.530 363 S N 3.845 119.856 115.700 0.519 0.000 2.389 363 S HA -0.159 4.323 4.470 0.019 0.000 0.231 363 S C 1.671 176.551 174.600 0.466 0.000 1.052 363 S CA 1.871 60.362 58.200 0.484 0.000 1.053 363 S CB -0.651 62.762 63.200 0.356 0.000 0.886 363 S HN 1.311 nan 8.310 nan 0.000 0.456 364 G N 0.089 109.051 108.800 0.271 0.000 2.203 364 G HA2 -0.147 3.824 3.960 0.019 0.000 0.231 364 G HA3 -0.147 3.824 3.960 0.019 0.000 0.231 364 G C -0.537 174.450 174.900 0.145 0.000 1.058 364 G CA 0.183 45.395 45.100 0.187 0.000 0.781 364 G HN 0.503 nan 8.290 nan 0.000 0.496 365 L N 1.158 122.450 121.223 0.116 0.000 2.331 365 L HA 0.785 5.137 4.340 0.019 0.000 0.275 365 L C 1.283 178.177 176.870 0.039 0.000 1.022 365 L CA -0.186 54.718 54.840 0.107 0.000 0.812 365 L CB 1.629 43.771 42.059 0.138 0.000 1.257 365 L HN 0.466 nan 8.230 nan 0.000 0.435 366 T N -1.255 113.323 114.554 0.039 0.000 2.899 366 T HA 0.217 4.578 4.350 0.019 0.000 0.295 366 T C 1.161 175.871 174.700 0.017 0.000 1.033 366 T CA -0.209 61.899 62.100 0.014 0.000 1.084 366 T CB 0.528 69.407 68.868 0.018 0.000 0.979 366 T HN 0.726 nan 8.240 nan 0.000 0.532 367 K N 1.247 121.650 120.400 0.004 0.000 2.173 367 K HA -0.257 4.074 4.320 0.019 0.000 0.207 367 K C 1.643 178.251 176.600 0.014 0.000 1.046 367 K CA 1.974 58.265 56.287 0.007 0.000 0.929 367 K CB -0.272 32.228 32.500 0.001 0.000 0.720 367 K HN 0.711 nan 8.250 nan 0.000 0.453 368 E N 1.215 121.425 120.200 0.017 0.000 2.015 368 E HA -0.163 4.198 4.350 0.019 0.000 0.191 368 E C 2.292 178.915 176.600 0.039 0.000 0.991 368 E CA 1.715 58.129 56.400 0.023 0.000 0.802 368 E CB -0.100 29.614 29.700 0.023 0.000 0.759 368 E HN 0.389 nan 8.360 nan 0.000 0.447 369 Q N 0.106 119.937 119.800 0.052 0.000 2.077 369 Q HA -0.198 4.153 4.340 0.019 0.000 0.206 369 Q C 2.307 178.356 176.000 0.081 0.000 0.989 369 Q CA 1.773 57.623 55.803 0.077 0.000 0.853 369 Q CB -0.284 28.506 28.738 0.086 0.000 0.907 369 Q HN 0.162 nan 8.270 nan 0.000 0.418 370 V N 0.626 120.577 119.914 0.061 0.000 2.453 370 V HA -0.260 3.871 4.120 0.019 0.000 0.252 370 V C 2.041 178.147 176.094 0.020 0.000 1.068 370 V CA 1.467 63.796 62.300 0.048 0.000 1.070 370 V CB -0.392 31.452 31.823 0.035 0.000 0.664 370 V HN 0.275 nan 8.190 nan 0.000 0.461 371 L N -0.803 120.427 121.223 0.013 0.000 2.179 371 L HA 0.015 4.367 4.340 0.019 0.000 0.208 371 L C 2.509 179.384 176.870 0.008 0.000 1.096 371 L CA 1.520 56.352 54.840 -0.013 0.000 0.779 371 L CB -0.611 41.440 42.059 -0.013 0.000 0.922 371 L HN 0.172 nan 8.230 nan 0.000 0.443 372 R N -0.879 119.653 120.500 0.053 0.000 2.092 372 R HA -0.154 4.197 4.340 0.019 0.000 0.231 372 R C 2.106 178.512 176.300 0.176 0.000 1.119 372 R CA 1.211 57.361 56.100 0.083 0.000 0.970 372 R CB -0.114 30.266 30.300 0.133 0.000 0.864 372 R HN 0.162 nan 8.270 nan 0.000 0.440 373 L N 1.335 122.699 121.223 0.234 0.000 1.973 373 L HA -0.153 4.198 4.340 0.019 0.000 0.208 373 L C 2.153 179.152 176.870 0.214 0.000 1.073 373 L CA 1.981 57.026 54.840 0.343 0.000 0.746 373 L CB -0.664 41.505 42.059 0.183 0.000 0.891 373 L HN 0.211 nan 8.230 nan 0.000 0.433 374 R N -0.872 119.643 120.500 0.026 0.000 2.346 374 R HA -0.039 4.312 4.340 0.019 0.000 0.208 374 R C 1.187 177.396 176.300 -0.152 0.000 1.052 374 R CA 1.059 57.058 56.100 -0.170 0.000 1.116 374 R CB -0.176 29.794 30.300 -0.551 0.000 1.003 374 R HN 0.434 nan 8.270 nan 0.000 0.482 375 E N -0.420 119.756 120.200 -0.040 0.000 2.608 375 E HA 0.005 4.366 4.350 0.019 0.000 0.204 375 E C 1.035 177.583 176.600 -0.086 0.000 0.884 375 E CA -0.024 56.348 56.400 -0.046 0.000 1.533 375 E CB 0.541 30.207 29.700 -0.057 0.000 1.559 375 E HN 0.406 nan 8.360 nan 0.000 0.864 376 E N -1.056 119.034 120.200 -0.184 0.000 2.413 376 E HA 0.071 4.432 4.350 0.019 0.000 0.203 376 E C 0.165 176.360 176.600 -0.674 0.000 0.957 376 E CA 0.281 56.398 56.400 -0.472 0.000 0.950 376 E CB 0.466 29.754 29.700 -0.687 0.000 0.957 376 E HN 0.143 nan 8.360 nan 0.000 0.497 377 F N -1.096 118.889 119.950 0.057 0.000 2.798 377 F HA 0.384 4.922 4.527 0.018 0.000 0.328 377 F C 1.397 177.271 175.800 0.124 0.000 1.098 377 F CA 0.247 58.292 58.000 0.075 0.000 1.172 377 F CB 1.278 40.316 39.000 0.064 0.000 1.072 377 F HN 0.104 nan 8.300 nan 0.000 0.555 378 G N 0.826 109.791 108.800 0.276 0.000 2.216 378 G HA2 -0.336 3.635 3.960 0.019 0.000 0.269 378 G HA3 -0.336 3.635 3.960 0.019 0.000 0.269 378 G C 0.372 175.596 174.900 0.539 0.000 0.981 378 G CA 0.567 45.913 45.100 0.409 0.000 0.658 378 G HN 0.195 nan 8.290 nan 0.000 0.539 379 V N 1.730 121.870 119.914 0.377 0.000 2.409 379 V HA 0.265 4.396 4.120 0.019 0.000 0.270 379 V C 0.580 176.848 176.094 0.291 0.000 1.019 379 V CA -0.403 62.078 62.300 0.302 0.000 1.066 379 V CB -0.367 31.566 31.823 0.183 0.000 1.021 379 V HN 0.225 nan 8.190 nan 0.000 0.476 380 Y N 3.207 123.527 120.300 0.034 0.000 2.304 380 Y HA 0.654 5.216 4.550 0.020 0.000 0.327 380 Y C 0.524 176.399 175.900 -0.043 0.000 1.209 380 Y CA -0.222 57.871 58.100 -0.012 0.000 1.299 380 Y CB 1.357 39.751 38.460 -0.110 0.000 1.249 380 Y HN 0.752 nan 8.280 nan 0.000 0.519 381 A N 1.045 123.902 122.820 0.062 0.000 2.608 381 A HA 0.646 4.978 4.320 0.019 0.000 0.292 381 A C -1.742 175.871 177.584 0.047 0.000 1.066 381 A CA -0.841 51.228 52.037 0.054 0.000 0.676 381 A CB 0.507 19.543 19.000 0.061 0.000 1.277 381 A HN 0.384 nan 8.150 nan 0.000 0.413 382 V N 1.993 121.947 119.914 0.068 0.000 2.555 382 V HA 0.396 4.527 4.120 0.019 0.000 0.286 382 V C 1.877 178.015 176.094 0.073 0.000 1.044 382 V CA 0.534 62.874 62.300 0.066 0.000 1.026 382 V CB 0.588 32.452 31.823 0.069 0.000 0.981 382 V HN 1.670 nan 8.190 nan 0.000 0.480 383 A N 4.349 127.198 122.820 0.049 0.000 1.969 383 A HA -0.258 4.073 4.320 0.019 0.000 0.223 383 A C 2.277 179.893 177.584 0.054 0.000 1.218 383 A CA 2.729 54.789 52.037 0.039 0.000 0.667 383 A CB -0.931 18.085 19.000 0.026 0.000 0.826 383 A HN 1.154 nan 8.150 nan 0.000 0.472 384 S N -1.703 114.057 115.700 0.100 0.000 2.500 384 S HA 0.258 4.739 4.470 0.019 0.000 0.239 384 S C 1.530 176.171 174.600 0.069 0.000 0.989 384 S CA 1.231 59.507 58.200 0.127 0.000 0.951 384 S CB -0.762 62.649 63.200 0.352 0.000 0.759 384 S HN 2.165 nan 8.310 nan 0.000 0.523 385 G N 1.204 110.086 108.800 0.136 0.000 2.142 385 G HA2 -0.264 3.708 3.960 0.019 0.000 0.225 385 G HA3 -0.264 3.708 3.960 0.019 0.000 0.225 385 G C -0.067 175.034 174.900 0.335 0.000 1.015 385 G CA -0.052 45.137 45.100 0.149 0.000 0.716 385 G HN 0.668 nan 8.290 nan 0.000 0.508 386 R N -0.090 120.632 120.500 0.369 0.000 2.308 386 R HA 0.605 4.956 4.340 0.019 0.000 0.305 386 R C -0.688 175.731 176.300 0.199 0.000 1.053 386 R CA -0.409 55.887 56.100 0.327 0.000 0.957 386 R CB 1.201 31.579 30.300 0.130 0.000 1.022 386 R HN 0.094 nan 8.270 nan 0.000 0.461 387 V N 4.594 124.618 119.914 0.183 0.000 2.531 387 V HA 0.133 4.264 4.120 0.019 0.000 0.301 387 V C -0.495 175.639 176.094 0.066 0.000 1.034 387 V CA -0.985 61.364 62.300 0.082 0.000 0.865 387 V CB 1.825 33.646 31.823 -0.003 0.000 0.995 387 V HN 0.729 nan 8.190 nan 0.000 0.424 388 N N 4.415 123.134 118.700 0.032 0.000 2.415 388 N HA 0.125 4.877 4.740 0.019 0.000 0.250 388 N C 0.791 176.183 175.510 -0.197 0.000 1.127 388 N CA 0.151 53.157 53.050 -0.074 0.000 0.945 388 N CB 1.515 39.963 38.487 -0.065 0.000 1.196 388 N HN 0.388 nan 8.380 nan 0.000 0.499 389 V N 3.249 123.022 119.914 -0.235 0.000 2.407 389 V HA -0.197 3.934 4.120 0.019 0.000 0.248 389 V C 1.879 177.837 176.094 -0.227 0.000 1.055 389 V CA 2.077 64.225 62.300 -0.253 0.000 1.049 389 V CB -0.840 30.861 31.823 -0.203 0.000 0.662 389 V HN 0.791 nan 8.190 nan 0.000 0.455 390 A N -0.039 122.636 122.820 -0.242 0.000 2.236 390 A HA 0.303 4.634 4.320 0.019 0.000 0.214 390 A C 1.683 179.062 177.584 -0.343 0.000 1.287 390 A CA 0.972 52.847 52.037 -0.270 0.000 0.909 390 A CB -0.783 18.094 19.000 -0.205 0.000 0.839 390 A HN 0.565 nan 8.150 nan 0.000 0.486 391 G N -1.364 107.280 108.800 -0.261 0.000 3.528 391 G HA2 0.409 4.380 3.960 0.019 0.000 0.266 391 G HA3 0.409 4.380 3.960 0.019 0.000 0.266 391 G C 0.204 174.993 174.900 -0.185 0.000 1.004 391 G CA -0.344 44.619 45.100 -0.229 0.000 0.853 391 G HN 0.388 nan 8.290 nan 0.000 0.501 392 M N 2.273 121.761 119.600 -0.186 0.000 2.209 392 M HA 0.432 4.923 4.480 0.019 0.000 0.355 392 M C 0.230 176.466 176.300 -0.107 0.000 1.171 392 M CA -0.331 54.884 55.300 -0.141 0.000 1.069 392 M CB 1.828 34.329 32.600 -0.166 0.000 1.622 392 M HN 0.128 nan 8.290 nan 0.000 0.459 393 T N -0.831 113.680 114.554 -0.071 0.000 2.942 393 T HA 0.537 4.898 4.350 0.019 0.000 0.289 393 T C -2.484 172.202 174.700 -0.024 0.000 1.044 393 T CA -1.939 60.132 62.100 -0.048 0.000 1.023 393 T CB 1.794 70.638 68.868 -0.040 0.000 1.123 393 T HN 0.290 nan 8.240 nan 0.000 0.512 394 P HA 0.062 nan 4.420 nan 0.000 0.223 394 P C 0.797 178.095 177.300 -0.003 0.000 1.151 394 P CA 0.648 63.746 63.100 -0.005 0.000 0.787 394 P CB 0.113 31.811 31.700 -0.002 0.000 0.788 395 D N -1.032 119.366 120.400 -0.004 0.000 2.323 395 D HA -0.044 4.607 4.640 0.019 0.000 0.209 395 D C 1.175 177.476 176.300 0.003 0.000 0.973 395 D CA 0.814 54.813 54.000 -0.000 0.000 0.874 395 D CB -0.106 40.694 40.800 0.001 0.000 0.930 395 D HN 0.333 nan 8.370 nan 0.000 0.521 396 N N -0.032 118.668 118.700 0.000 0.000 2.250 396 N HA -0.033 4.718 4.740 0.019 0.000 0.190 396 N C 1.535 177.050 175.510 0.009 0.000 1.116 396 N CA 0.022 53.076 53.050 0.007 0.000 0.881 396 N CB -0.372 38.117 38.487 0.003 0.000 1.006 396 N HN -0.085 nan 8.380 nan 0.000 0.491 397 M N 1.064 120.669 119.600 0.010 0.000 2.195 397 M HA 0.054 4.545 4.480 0.019 0.000 0.260 397 M C 1.781 178.091 176.300 0.016 0.000 1.066 397 M CA 1.200 56.517 55.300 0.029 0.000 1.089 397 M CB -0.464 32.155 32.600 0.032 0.000 1.377 397 M HN 0.337 nan 8.290 nan 0.000 0.411 398 A N 0.813 123.634 122.820 0.002 0.000 1.832 398 A HA -0.036 4.295 4.320 0.019 0.000 0.214 398 A C -0.245 177.328 177.584 -0.018 0.000 1.200 398 A CA 1.514 53.544 52.037 -0.012 0.000 0.610 398 A CB -2.264 16.731 19.000 -0.008 0.000 0.842 398 A HN 0.467 nan 8.150 nan 0.000 0.444 399 P HA -0.161 nan 4.420 nan 0.000 0.218 399 P C 1.817 179.098 177.300 -0.032 0.000 1.148 399 P CA 0.958 64.054 63.100 -0.006 0.000 0.822 399 P CB -0.153 31.564 31.700 0.027 0.000 0.784 400 L N 0.058 121.275 121.223 -0.009 0.000 1.955 400 L HA -0.190 4.162 4.340 0.019 0.000 0.213 400 L C 2.519 179.363 176.870 -0.043 0.000 1.072 400 L CA 2.156 56.994 54.840 -0.003 0.000 0.755 400 L CB -0.951 41.132 42.059 0.040 0.000 0.888 400 L HN 0.036 nan 8.230 nan 0.000 0.432 401 C N -0.171 119.109 119.300 -0.035 0.000 2.410 401 C HA -0.152 4.319 4.460 0.019 0.000 0.281 401 C C 2.513 177.406 174.990 -0.161 0.000 1.318 401 C CA 0.603 59.552 59.018 -0.116 0.000 1.776 401 C CB -1.032 26.618 27.740 -0.149 0.000 1.942 401 C HN 0.552 nan 8.230 nan 0.000 0.508 402 E N 0.738 120.849 120.200 -0.147 0.000 2.047 402 E HA -0.142 4.219 4.350 0.019 0.000 0.191 402 E C 2.407 178.813 176.600 -0.324 0.000 0.987 402 E CA 1.226 57.523 56.400 -0.172 0.000 0.799 402 E CB -0.181 29.450 29.700 -0.115 0.000 0.752 402 E HN 0.657 nan 8.360 nan 0.000 0.449 403 A N 1.370 123.914 122.820 -0.459 0.000 1.865 403 A HA -0.213 4.118 4.320 0.019 0.000 0.217 403 A C 2.152 179.385 177.584 -0.585 0.000 1.191 403 A CA 1.280 52.740 52.037 -0.962 0.000 0.623 403 A CB -0.752 17.831 19.000 -0.695 0.000 0.826 403 A HN 0.174 nan 8.150 nan 0.000 0.444 404 I N -0.387 120.013 120.570 -0.282 0.000 2.069 404 I HA -0.271 3.911 4.170 0.019 0.000 0.237 404 I C 2.404 178.445 176.117 -0.128 0.000 1.053 404 I CA 1.716 62.929 61.300 -0.145 0.000 1.311 404 I CB -0.582 37.352 38.000 -0.111 0.000 1.030 404 I HN 0.174 nan 8.210 nan 0.000 0.398 405 V N 1.226 121.046 119.914 -0.155 0.000 2.380 405 V HA -0.270 3.861 4.120 0.019 0.000 0.251 405 V C 1.629 177.685 176.094 -0.064 0.000 1.063 405 V CA 1.423 63.664 62.300 -0.098 0.000 1.055 405 V CB -1.298 30.459 31.823 -0.110 0.000 0.657 405 V HN 0.494 nan 8.190 nan 0.000 0.455 409 L N 0.000 121.263 121.223 0.066 0.000 2.949 409 L HA 0.000 4.351 4.340 0.019 0.000 0.249 409 L CA 0.000 54.888 54.840 0.080 0.000 0.813 409 L CB 0.000 42.114 42.059 0.091 0.000 0.961 409 L HN 0.000 nan 8.230 nan 0.000 0.502