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 2d32_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIPDVSQALA WLEKHPQALK GIQRGLERET LRVNADGTLA TTGHPEALGS DATA SEQUENCE ALTHKWITTD FAEALLEFIT PVDGDIEHML TFMRDLHRYT ARNMGDERMW DATA SEQUENCE PLSMPSYIAE GQDIELAQYG TSNTGRFKTL YREGLKNRYG ALMQTISGVH DATA SEQUENCE YNFSLPMAFW QAKXXXXSGA DAKEKISAGY FRVIRNYYRF GWVIPYLFGA DATA SEQUENCE SPAISSSFLX XXXTSLPFEK TESGMYYLPY ATSLRLSDLG YTNKSQSNLG DATA SEQUENCE ITFNDLYEYV AGLKQAIKTP SEEYAKIGIE KDGKRLQINS NVLQIENELY DATA SEQUENCE APIRPKRVTR SGESPSDALL RGGIEYIEVR SLDINPFSPI GVDEQQVRFL DATA SEQUENCE DLFMVWCALA DAPEMSSSEL AcTRVNWNRV ILEGRKPGLT LGIGcETAQF DATA SEQUENCE PLPQVGKDLF RDLKRVAQTL DSINGGEAYQ KVCDELVACF DNPDLTFSAR DATA SEQUENCE ILRSMIDTGI GGTGKAFAEA YRNLLREEPL EILREEDFVA EREASERRQQ DATA SEQUENCE EMEAADTEPF AVWLEKHA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.254 176.300 -0.077 0.000 1.140 1 M CA 0.000 54.929 55.300 -0.617 0.000 0.988 1 M CB 0.000 32.211 32.600 -0.648 0.000 1.302 2 I N 4.760 125.266 120.570 -0.105 0.000 2.533 2 I HA 0.206 4.371 4.170 -0.009 0.000 0.284 2 I C -1.703 174.415 176.117 0.001 0.000 1.109 2 I CA -1.275 59.965 61.300 -0.100 0.000 1.412 2 I CB -0.292 37.604 38.000 -0.173 0.000 1.396 2 I HN 0.194 nan 8.210 nan 0.000 0.543 3 P HA 0.053 nan 4.420 nan 0.000 0.271 3 P C -0.543 176.788 177.300 0.052 0.000 1.244 3 P CA -0.331 62.814 63.100 0.074 0.000 0.793 3 P CB 0.665 32.416 31.700 0.085 0.000 0.984 4 D N -0.152 120.265 120.400 0.029 0.000 2.316 4 D HA 0.154 4.788 4.640 -0.009 0.000 0.245 4 D C 0.121 176.415 176.300 -0.010 0.000 1.171 4 D CA -0.317 53.696 54.000 0.022 0.000 0.856 4 D CB 0.234 41.047 40.800 0.020 0.000 1.090 4 D HN -0.082 nan 8.370 nan 0.000 0.476 5 V N 3.165 123.077 119.914 -0.003 0.000 3.159 5 V HA -0.023 4.092 4.120 -0.009 0.000 0.333 5 V C 1.986 178.075 176.094 -0.008 0.000 1.424 5 V CA 0.502 62.765 62.300 -0.062 0.000 1.125 5 V CB -0.163 31.561 31.823 -0.165 0.000 1.075 5 V HN 0.634 nan 8.190 nan 0.000 0.482 6 S N 0.002 115.713 115.700 0.018 0.000 2.400 6 S HA -0.305 4.160 4.470 -0.009 0.000 0.232 6 S C 1.875 176.498 174.600 0.039 0.000 1.025 6 S CA 2.007 60.227 58.200 0.034 0.000 0.993 6 S CB -0.376 62.843 63.200 0.031 0.000 0.808 6 S HN 0.554 nan 8.310 nan 0.000 0.478 7 Q N 1.389 121.203 119.800 0.024 0.000 2.046 7 Q HA 0.119 4.454 4.340 -0.009 0.000 0.200 7 Q C 2.508 178.552 176.000 0.073 0.000 0.975 7 Q CA 1.441 57.266 55.803 0.037 0.000 0.836 7 Q CB -1.220 27.522 28.738 0.006 0.000 0.896 7 Q HN 0.887 nan 8.270 nan 0.000 0.428 8 A N 0.146 122.987 122.820 0.035 0.000 1.969 8 A HA 0.046 4.361 4.320 -0.009 0.000 0.218 8 A C 2.214 179.923 177.584 0.209 0.000 1.169 8 A CA 1.463 53.552 52.037 0.087 0.000 0.635 8 A CB -0.554 18.419 19.000 -0.044 0.000 0.810 8 A HN 0.573 nan 8.150 nan 0.000 0.445 9 L N -0.836 120.457 121.223 0.116 0.000 2.056 9 L HA -0.162 4.173 4.340 -0.009 0.000 0.207 9 L C 3.101 180.031 176.870 0.100 0.000 1.078 9 L CA 1.010 55.916 54.840 0.109 0.000 0.749 9 L CB -0.535 41.572 42.059 0.079 0.000 0.901 9 L HN 0.420 nan 8.230 nan 0.000 0.433 10 A N -0.427 122.453 122.820 0.099 0.000 1.902 10 A HA -0.287 4.027 4.320 -0.009 0.000 0.217 10 A C 2.011 179.667 177.584 0.120 0.000 1.181 10 A CA 1.682 53.768 52.037 0.081 0.000 0.623 10 A CB -1.148 17.896 19.000 0.074 0.000 0.818 10 A HN 0.643 nan 8.150 nan 0.000 0.443 11 W N 0.405 121.717 121.300 0.020 0.000 2.335 11 W HA -0.205 4.450 4.660 -0.009 0.000 0.311 11 W C 1.690 178.285 176.519 0.126 0.000 1.213 11 W CA 1.983 59.366 57.345 0.064 0.000 1.274 11 W CB -0.412 29.033 29.460 -0.026 0.000 1.148 11 W HN 0.289 nan 8.180 nan 0.000 0.498 12 L N 1.337 122.521 121.223 -0.065 0.000 2.056 12 L HA -0.138 4.197 4.340 -0.009 0.000 0.207 12 L C 2.226 178.937 176.870 -0.264 0.000 1.078 12 L CA 2.316 56.957 54.840 -0.331 0.000 0.749 12 L CB -1.007 41.060 42.059 0.013 0.000 0.901 12 L HN 0.089 nan 8.230 nan 0.000 0.433 13 E N -0.861 119.258 120.200 -0.134 0.000 2.265 13 E HA -0.187 4.157 4.350 -0.009 0.000 0.196 13 E C 1.697 178.187 176.600 -0.183 0.000 0.996 13 E CA 0.648 56.977 56.400 -0.120 0.000 0.832 13 E CB 0.062 29.727 29.700 -0.058 0.000 0.756 13 E HN 0.294 nan 8.360 nan 0.000 0.491 14 K N 0.047 120.291 120.400 -0.259 0.000 2.243 14 K HA 0.024 4.339 4.320 -0.009 0.000 0.201 14 K C 0.239 176.442 176.600 -0.662 0.000 1.051 14 K CA 0.792 56.832 56.287 -0.413 0.000 0.970 14 K CB 0.073 32.306 32.500 -0.444 0.000 0.755 14 K HN 0.219 nan 8.250 nan 0.000 0.465 15 H N 0.215 118.985 119.070 -0.500 0.000 2.351 15 H HA 0.176 4.727 4.556 -0.009 0.000 0.232 15 H C -1.835 173.254 175.328 -0.397 0.000 1.452 15 H CA -1.710 54.044 56.048 -0.491 0.000 1.236 15 H CB 0.733 30.042 29.762 -0.756 0.000 1.579 15 H HN -0.026 nan 8.280 nan 0.000 0.535 16 P HA -0.193 nan 4.420 nan 0.000 0.218 16 P C 1.146 178.390 177.300 -0.093 0.000 1.148 16 P CA 1.088 64.107 63.100 -0.135 0.000 0.822 16 P CB 0.584 32.220 31.700 -0.106 0.000 0.784 17 Q N -0.618 119.135 119.800 -0.078 0.000 2.488 17 Q HA 0.060 4.395 4.340 -0.009 0.000 0.211 17 Q C 2.099 178.083 176.000 -0.027 0.000 0.967 17 Q CA 0.891 56.669 55.803 -0.043 0.000 0.926 17 Q CB -0.762 27.956 28.738 -0.034 0.000 0.992 17 Q HN 0.243 nan 8.270 nan 0.000 0.506 18 A N 0.540 123.331 122.820 -0.048 0.000 2.076 18 A HA -0.101 4.214 4.320 -0.009 0.000 0.220 18 A C 1.886 179.533 177.584 0.106 0.000 1.160 18 A CA 0.893 52.932 52.037 0.003 0.000 0.653 18 A CB -0.287 18.643 19.000 -0.117 0.000 0.801 18 A HN 0.330 nan 8.150 nan 0.000 0.455 19 L N -1.445 119.801 121.223 0.040 0.000 2.640 19 L HA 0.135 4.470 4.340 -0.009 0.000 0.230 19 L C 0.479 177.337 176.870 -0.020 0.000 1.123 19 L CA -0.277 54.568 54.840 0.009 0.000 0.900 19 L CB 0.033 42.078 42.059 -0.023 0.000 1.146 19 L HN 0.072 nan 8.230 nan 0.000 0.484 20 K N 1.310 121.704 120.400 -0.011 0.000 2.412 20 K HA 0.295 4.610 4.320 -0.009 0.000 0.284 20 K C 0.797 177.388 176.600 -0.015 0.000 1.046 20 K CA 0.852 57.133 56.287 -0.010 0.000 0.999 20 K CB 0.174 32.670 32.500 -0.007 0.000 0.941 20 K HN 0.218 nan 8.250 nan 0.000 0.474 21 G N 4.028 112.818 108.800 -0.017 0.000 2.141 21 G HA2 -0.219 3.736 3.960 -0.009 0.000 0.195 21 G HA3 -0.219 3.736 3.960 -0.009 0.000 0.195 21 G C 0.104 174.965 174.900 -0.065 0.000 1.012 21 G CA -0.250 44.831 45.100 -0.031 0.000 0.696 21 G HN 0.596 nan 8.290 nan 0.000 0.508 22 I N 1.076 121.600 120.570 -0.076 0.000 2.826 22 I HA 0.015 4.180 4.170 -0.009 0.000 0.295 22 I C 0.669 176.708 176.117 -0.131 0.000 1.213 22 I CA 0.674 61.883 61.300 -0.151 0.000 1.436 22 I CB 0.473 38.437 38.000 -0.060 0.000 1.348 22 I HN 0.145 nan 8.210 nan 0.000 0.570 23 Q N 7.426 127.093 119.800 -0.220 0.000 2.282 23 Q HA 0.620 4.954 4.340 -0.009 0.000 0.260 23 Q C -0.764 175.110 176.000 -0.211 0.000 0.964 23 Q CA -0.633 55.060 55.803 -0.184 0.000 0.880 23 Q CB 2.488 31.110 28.738 -0.193 0.000 1.286 23 Q HN 0.583 nan 8.270 nan 0.000 0.445 24 R N -0.231 120.181 120.500 -0.147 0.000 2.771 24 R HA 0.854 5.189 4.340 -0.009 0.000 0.274 24 R C -0.479 175.730 176.300 -0.151 0.000 0.987 24 R CA -0.896 55.113 56.100 -0.152 0.000 0.908 24 R CB 2.126 32.428 30.300 0.003 0.000 1.213 24 R HN 0.730 nan 8.270 nan 0.000 0.468 25 G N 1.200 109.900 108.800 -0.166 0.000 2.690 25 G HA2 0.649 4.604 3.960 -0.009 0.000 0.293 25 G HA3 0.649 4.604 3.960 -0.009 0.000 0.293 25 G C -1.588 173.324 174.900 0.020 0.000 1.399 25 G CA -0.643 44.412 45.100 -0.075 0.000 0.890 25 G HN 0.267 nan 8.290 nan 0.000 0.485 26 L N 0.349 121.631 121.223 0.098 0.000 2.362 26 L HA 0.599 4.934 4.340 -0.009 0.000 0.271 26 L C -0.398 176.588 176.870 0.192 0.000 1.002 26 L CA -0.785 54.163 54.840 0.179 0.000 0.818 26 L CB 2.588 44.766 42.059 0.198 0.000 1.298 26 L HN 0.540 nan 8.230 nan 0.000 0.420 27 E N 2.832 123.152 120.200 0.200 0.000 2.238 27 E HA 0.572 4.917 4.350 -0.009 0.000 0.267 27 E C -1.102 175.581 176.600 0.138 0.000 0.887 27 E CA -0.960 55.542 56.400 0.170 0.000 0.769 27 E CB 2.929 32.694 29.700 0.108 0.000 1.187 27 E HN 0.218 nan 8.360 nan 0.000 0.416 28 R N 2.510 123.130 120.500 0.200 0.000 2.538 28 R HA 0.262 4.597 4.340 -0.009 0.000 0.292 28 R C -1.306 175.111 176.300 0.195 0.000 1.008 28 R CA -0.389 55.841 56.100 0.218 0.000 0.896 28 R CB 1.491 32.004 30.300 0.355 0.000 1.187 28 R HN 0.687 nan 8.270 nan 0.000 0.440 29 E N 1.194 121.463 120.200 0.114 0.000 2.214 29 E HA 0.395 4.740 4.350 -0.009 0.000 0.274 29 E C -0.794 175.896 176.600 0.150 0.000 0.977 29 E CA -0.703 55.748 56.400 0.084 0.000 0.827 29 E CB 2.357 32.091 29.700 0.057 0.000 1.130 29 E HN 0.464 nan 8.360 nan 0.000 0.394 30 T N 1.567 116.199 114.554 0.129 0.000 2.982 30 T HA 0.339 4.684 4.350 -0.009 0.000 0.321 30 T C -1.252 173.547 174.700 0.164 0.000 1.229 30 T CA -0.687 61.532 62.100 0.199 0.000 1.044 30 T CB 0.593 69.624 68.868 0.272 0.000 1.184 30 T HN 0.330 nan 8.240 nan 0.000 0.477 31 L N 4.288 125.641 121.223 0.215 0.000 2.380 31 L HA 0.490 4.825 4.340 -0.009 0.000 0.273 31 L C 1.083 178.051 176.870 0.164 0.000 1.138 31 L CA -0.629 54.305 54.840 0.157 0.000 0.832 31 L CB 0.543 42.675 42.059 0.122 0.000 1.124 31 L HN 0.529 nan 8.230 nan 0.000 0.454 32 R N 2.511 123.072 120.500 0.102 0.000 2.389 32 R HA 0.389 4.723 4.340 -0.009 0.000 0.295 32 R C -0.601 175.749 176.300 0.085 0.000 1.075 32 R CA -0.298 55.859 56.100 0.095 0.000 1.005 32 R CB 0.919 31.251 30.300 0.052 0.000 0.987 32 R HN 0.505 nan 8.270 nan 0.000 0.452 33 V N -0.159 119.823 119.914 0.113 0.000 3.040 33 V HA 0.466 4.581 4.120 -0.009 0.000 0.312 33 V C -0.263 175.880 176.094 0.083 0.000 1.115 33 V CA -1.332 61.021 62.300 0.090 0.000 0.998 33 V CB 2.164 34.076 31.823 0.148 0.000 1.042 33 V HN 0.679 nan 8.190 nan 0.000 0.433 34 N N 0.905 119.637 118.700 0.054 0.000 2.379 34 N HA 0.589 5.324 4.740 -0.009 0.000 0.260 34 N C 1.403 176.960 175.510 0.079 0.000 1.254 34 N CA -0.000 53.080 53.050 0.051 0.000 0.958 34 N CB 0.960 39.462 38.487 0.026 0.000 1.208 34 N HN 1.011 nan 8.380 nan 0.000 0.532 35 A N 0.375 123.233 122.820 0.063 0.000 2.084 35 A HA -0.218 4.097 4.320 -0.009 0.000 0.221 35 A C 1.246 178.880 177.584 0.083 0.000 1.161 35 A CA 1.974 54.052 52.037 0.070 0.000 0.653 35 A CB -0.667 18.357 19.000 0.040 0.000 0.802 35 A HN 0.853 nan 8.150 nan 0.000 0.457 36 D N -2.739 117.700 120.400 0.066 0.000 2.340 36 D HA 0.281 4.916 4.640 -0.009 0.000 0.220 36 D C 1.187 177.532 176.300 0.075 0.000 1.039 36 D CA 0.965 55.001 54.000 0.060 0.000 0.866 36 D CB -0.498 40.319 40.800 0.028 0.000 0.913 36 D HN 0.790 nan 8.370 nan 0.000 0.523 37 G N 0.046 108.904 108.800 0.097 0.000 2.175 37 G HA2 -0.246 3.709 3.960 -0.009 0.000 0.244 37 G HA3 -0.246 3.709 3.960 -0.009 0.000 0.244 37 G C 0.451 175.234 174.900 -0.196 0.000 0.982 37 G CA 0.406 45.516 45.100 0.018 0.000 0.641 37 G HN 0.785 nan 8.290 nan 0.000 0.527 38 T N -0.520 113.985 114.554 -0.081 0.000 2.922 38 T HA 0.700 5.045 4.350 -0.009 0.000 0.285 38 T C 0.431 175.090 174.700 -0.069 0.000 1.005 38 T CA -0.824 61.223 62.100 -0.089 0.000 1.061 38 T CB 2.135 70.982 68.868 -0.035 0.000 1.007 38 T HN 0.447 nan 8.240 nan 0.000 0.502 39 L N 2.437 123.617 121.223 -0.073 0.000 2.559 39 L HA 0.366 4.701 4.340 -0.009 0.000 0.274 39 L C 1.132 177.991 176.870 -0.018 0.000 1.205 39 L CA 0.383 55.198 54.840 -0.041 0.000 0.907 39 L CB -0.571 41.468 42.059 -0.033 0.000 1.153 39 L HN 1.011 nan 8.230 nan 0.000 0.490 40 A N 2.604 125.422 122.820 -0.003 0.000 2.498 40 A HA 0.350 4.665 4.320 -0.009 0.000 0.239 40 A C 1.005 178.582 177.584 -0.011 0.000 1.068 40 A CA 0.431 52.467 52.037 -0.002 0.000 0.766 40 A CB -0.063 18.942 19.000 0.007 0.000 1.003 40 A HN 0.885 nan 8.150 nan 0.000 0.497 41 T N -1.121 113.424 114.554 -0.015 0.000 3.129 41 T HA 0.240 4.585 4.350 -0.009 0.000 0.267 41 T C 0.647 175.332 174.700 -0.025 0.000 1.018 41 T CA 0.381 62.468 62.100 -0.023 0.000 0.903 41 T CB -0.895 67.959 68.868 -0.023 0.000 1.067 41 T HN 0.909 nan 8.240 nan 0.000 0.549 42 T N -0.089 114.453 114.554 -0.020 0.000 2.828 42 T HA 0.588 4.933 4.350 -0.009 0.000 0.290 42 T C 0.969 175.656 174.700 -0.022 0.000 1.019 42 T CA -0.359 61.728 62.100 -0.021 0.000 1.031 42 T CB 0.824 69.680 68.868 -0.020 0.000 1.001 42 T HN 0.331 nan 8.240 nan 0.000 0.531 43 G N -0.650 108.138 108.800 -0.021 0.000 2.634 43 G HA2 0.298 4.253 3.960 -0.009 0.000 0.255 43 G HA3 0.298 4.253 3.960 -0.009 0.000 0.255 43 G C -0.283 174.630 174.900 0.023 0.000 1.205 43 G CA -0.647 44.447 45.100 -0.010 0.000 0.884 43 G HN 1.027 nan 8.290 nan 0.000 0.549 44 H N 0.900 119.924 119.070 -0.078 0.000 3.214 44 H HA 0.092 4.645 4.556 -0.006 0.000 0.291 44 H C -1.779 173.526 175.328 -0.038 0.000 0.926 44 H CA -0.701 55.306 56.048 -0.067 0.000 1.409 44 H CB 0.062 29.775 29.762 -0.081 0.000 1.406 44 H HN 0.099 nan 8.280 nan 0.000 0.561 45 P HA -0.077 nan 4.420 nan 0.000 0.261 45 P C 0.551 177.740 177.300 -0.185 0.000 1.173 45 P CA 0.400 63.366 63.100 -0.224 0.000 0.760 45 P CB 0.572 32.137 31.700 -0.225 0.000 0.783 46 E N 2.754 122.910 120.200 -0.074 0.000 2.097 46 E HA -0.269 4.076 4.350 -0.009 0.000 0.196 46 E C 1.917 178.532 176.600 0.025 0.000 1.000 46 E CA 1.735 58.128 56.400 -0.012 0.000 0.804 46 E CB -0.352 29.349 29.700 0.000 0.000 0.740 46 E HN 0.547 nan 8.360 nan 0.000 0.454 47 A N 0.677 123.510 122.820 0.022 0.000 2.131 47 A HA -0.133 4.182 4.320 -0.009 0.000 0.220 47 A C 1.942 179.656 177.584 0.216 0.000 1.158 47 A CA 0.943 53.056 52.037 0.127 0.000 0.665 47 A CB -0.433 18.614 19.000 0.079 0.000 0.795 47 A HN 0.168 nan 8.150 nan 0.000 0.460 48 L N -1.721 119.545 121.223 0.072 0.000 2.567 48 L HA 0.276 4.611 4.340 -0.009 0.000 0.225 48 L C 1.654 178.641 176.870 0.194 0.000 1.119 48 L CA 0.195 55.082 54.840 0.077 0.000 0.871 48 L CB -0.958 40.972 42.059 -0.213 0.000 1.036 48 L HN 0.565 nan 8.230 nan 0.000 0.459 49 G N 0.700 109.615 108.800 0.192 0.000 2.550 49 G HA2 -0.348 3.607 3.960 -0.009 0.000 0.277 49 G HA3 -0.348 3.607 3.960 -0.009 0.000 0.277 49 G C 0.070 175.122 174.900 0.255 0.000 1.190 49 G CA 0.094 45.329 45.100 0.225 0.000 0.971 49 G HN 0.306 nan 8.290 nan 0.000 0.559 50 S N 0.947 116.785 115.700 0.229 0.000 2.411 50 S HA 0.613 5.078 4.470 -0.009 0.000 0.294 50 S C 1.517 176.228 174.600 0.185 0.000 1.115 50 S CA 0.522 58.828 58.200 0.176 0.000 1.071 50 S CB 0.868 64.133 63.200 0.108 0.000 0.967 50 S HN 2.027 nan 8.310 nan 0.000 0.488 51 A N 5.364 128.233 122.820 0.083 0.000 1.978 51 A HA -0.059 4.256 4.320 -0.009 0.000 0.220 51 A C 1.924 179.599 177.584 0.151 0.000 1.170 51 A CA 1.434 53.455 52.037 -0.028 0.000 0.636 51 A CB -0.687 18.079 19.000 -0.389 0.000 0.810 51 A HN 0.853 nan 8.150 nan 0.000 0.448 52 L N 0.197 121.544 121.223 0.207 0.000 2.046 52 L HA -0.123 4.212 4.340 -0.009 0.000 0.208 52 L C 2.465 179.336 176.870 0.002 0.000 1.077 52 L CA 2.959 57.836 54.840 0.060 0.000 0.747 52 L CB -0.528 41.571 42.059 0.067 0.000 0.896 52 L HN 0.574 nan 8.230 nan 0.000 0.432 53 T N -5.466 109.113 114.554 0.042 0.000 2.959 53 T HA 0.078 4.423 4.350 -0.009 0.000 0.254 53 T C 1.052 175.754 174.700 0.004 0.000 1.003 53 T CA -0.396 61.706 62.100 0.003 0.000 0.950 53 T CB -0.621 68.235 68.868 -0.020 0.000 1.090 53 T HN 0.296 nan 8.240 nan 0.000 0.503 54 H N 2.135 121.179 119.070 -0.043 0.000 3.073 54 H HA 0.118 4.669 4.556 -0.009 0.000 0.340 54 H C 0.918 176.154 175.328 -0.153 0.000 1.054 54 H CA 0.952 56.941 56.048 -0.098 0.000 1.372 54 H CB 0.929 30.694 29.762 0.006 0.000 1.314 54 H HN 0.274 nan 8.280 nan 0.000 0.603 55 K N 2.884 123.049 120.400 -0.393 0.000 2.167 55 K HA -0.071 4.244 4.320 -0.009 0.000 0.203 55 K C 1.371 177.980 176.600 0.015 0.000 1.052 55 K CA 1.117 57.187 56.287 -0.361 0.000 0.956 55 K CB 0.418 32.341 32.500 -0.961 0.000 0.735 55 K HN 0.624 nan 8.250 nan 0.000 0.451 56 W N -0.077 121.554 121.300 0.551 0.000 2.873 56 W HA 0.360 5.014 4.660 -0.009 0.000 0.282 56 W C 0.297 177.046 176.519 0.383 0.000 1.118 56 W CA -0.255 57.364 57.345 0.458 0.000 1.480 56 W CB 0.374 30.141 29.460 0.512 0.000 0.954 56 W HN -0.195 nan 8.180 nan 0.000 0.591 57 I N 0.751 121.581 120.570 0.433 0.000 2.447 57 I HA 0.432 4.597 4.170 -0.009 0.000 0.287 57 I C 0.143 176.272 176.117 0.020 0.000 1.023 57 I CA 0.032 61.405 61.300 0.121 0.000 1.083 57 I CB 2.331 40.322 38.000 -0.015 0.000 1.245 57 I HN -0.367 nan 8.210 nan 0.000 0.434 58 T N 2.923 117.477 114.554 -0.001 0.000 2.590 58 T HA 0.652 4.997 4.350 -0.009 0.000 0.282 58 T C -0.824 173.815 174.700 -0.101 0.000 0.989 58 T CA -0.275 61.811 62.100 -0.023 0.000 1.091 58 T CB 1.836 70.737 68.868 0.055 0.000 1.460 58 T HN 0.674 nan 8.240 nan 0.000 0.499 59 T N -0.311 114.202 114.554 -0.068 0.000 2.908 59 T HA 0.639 4.984 4.350 -0.009 0.000 0.290 59 T C -0.051 174.688 174.700 0.065 0.000 1.034 59 T CA -0.659 61.402 62.100 -0.064 0.000 1.010 59 T CB 1.990 70.744 68.868 -0.190 0.000 1.068 59 T HN 0.607 nan 8.240 nan 0.000 0.481 60 D N -0.139 120.304 120.400 0.072 0.000 2.789 60 D HA 0.283 4.918 4.640 -0.009 0.000 0.258 60 D C 1.277 177.691 176.300 0.190 0.000 1.215 60 D CA -0.599 53.493 54.000 0.153 0.000 1.113 60 D CB 0.046 40.936 40.800 0.150 0.000 0.953 60 D HN 0.433 nan 8.370 nan 0.000 0.252 61 F N 0.783 120.779 119.950 0.076 0.000 2.113 61 F HA 0.242 4.763 4.527 -0.009 0.000 0.297 61 F C 0.543 176.348 175.800 0.008 0.000 1.103 61 F CA 1.154 59.184 58.000 0.050 0.000 1.248 61 F CB -0.300 38.721 39.000 0.035 0.000 0.999 61 F HN 0.128 nan 8.300 nan 0.000 0.475 62 A N -0.152 122.608 122.820 -0.101 0.000 2.311 62 A HA 0.379 4.694 4.320 -0.009 0.000 0.334 62 A C 0.969 178.450 177.584 -0.171 0.000 1.139 62 A CA -0.096 51.812 52.037 -0.215 0.000 0.830 62 A CB 0.947 19.983 19.000 0.059 0.000 1.234 62 A HN 0.309 nan 8.150 nan 0.000 0.483 63 E N 1.131 121.211 120.200 -0.201 0.000 2.204 63 E HA -0.105 4.240 4.350 -0.009 0.000 0.195 63 E C 1.545 178.103 176.600 -0.070 0.000 0.990 63 E CA 2.050 58.345 56.400 -0.176 0.000 0.821 63 E CB -0.114 29.485 29.700 -0.168 0.000 0.750 63 E HN 0.706 nan 8.360 nan 0.000 0.477 64 A N -0.176 122.623 122.820 -0.035 0.000 2.251 64 A HA 0.142 4.457 4.320 -0.009 0.000 0.209 64 A C 0.663 178.265 177.584 0.030 0.000 1.187 64 A CA -0.161 51.881 52.037 0.008 0.000 0.823 64 A CB -0.083 18.923 19.000 0.010 0.000 0.846 64 A HN 0.241 nan 8.150 nan 0.000 0.486 65 L N 1.374 122.613 121.223 0.026 0.000 2.302 65 L HA 0.419 4.753 4.340 -0.009 0.000 0.285 65 L C -0.307 176.559 176.870 -0.007 0.000 1.090 65 L CA -0.359 54.508 54.840 0.046 0.000 0.866 65 L CB -0.111 42.010 42.059 0.103 0.000 1.244 65 L HN 0.244 nan 8.230 nan 0.000 0.435 66 L N 3.834 125.026 121.223 -0.052 0.000 2.461 66 L HA 0.303 4.638 4.340 -0.009 0.000 0.272 66 L C 0.347 177.047 176.870 -0.282 0.000 1.197 66 L CA 0.191 54.907 54.840 -0.207 0.000 0.836 66 L CB 0.679 42.516 42.059 -0.370 0.000 1.105 66 L HN 0.607 nan 8.230 nan 0.000 0.477 67 E N 1.704 121.679 120.200 -0.374 0.000 2.275 67 E HA 0.444 4.789 4.350 -0.009 0.000 0.270 67 E C -1.762 174.640 176.600 -0.330 0.000 0.882 67 E CA -0.650 55.588 56.400 -0.270 0.000 0.758 67 E CB 1.391 31.056 29.700 -0.059 0.000 1.195 67 E HN 0.236 nan 8.360 nan 0.000 0.419 68 F N 3.906 123.921 119.950 0.108 0.000 2.469 68 F HA 0.555 5.077 4.527 -0.008 0.000 0.332 68 F C -0.065 175.856 175.800 0.202 0.000 1.103 68 F CA -0.688 57.409 58.000 0.161 0.000 0.979 68 F CB 1.371 40.441 39.000 0.117 0.000 1.137 68 F HN 0.318 nan 8.300 nan 0.000 0.463 69 I N 2.076 122.921 120.570 0.458 0.000 2.500 69 I HA 0.256 4.421 4.170 -0.009 0.000 0.286 69 I C -0.366 175.962 176.117 0.352 0.000 1.063 69 I CA -0.782 60.720 61.300 0.338 0.000 1.062 69 I CB 2.167 40.332 38.000 0.275 0.000 1.223 69 I HN 0.612 nan 8.210 nan 0.000 0.435 70 T N 3.198 117.883 114.554 0.218 0.000 2.897 70 T HA 0.481 4.826 4.350 -0.009 0.000 0.294 70 T C -2.416 172.232 174.700 -0.087 0.000 1.004 70 T CA -1.615 60.492 62.100 0.011 0.000 1.106 70 T CB 0.790 69.636 68.868 -0.037 0.000 0.949 70 T HN 0.172 nan 8.240 nan 0.000 0.520 71 P HA 0.157 nan 4.420 nan 0.000 0.269 71 P C 0.219 177.408 177.300 -0.185 0.000 1.209 71 P CA -0.665 62.332 63.100 -0.171 0.000 0.776 71 P CB 0.315 31.882 31.700 -0.222 0.000 0.876 72 V N 2.537 122.359 119.914 -0.153 0.000 2.694 72 V HA 0.054 4.169 4.120 -0.009 0.000 0.306 72 V C -0.071 175.935 176.094 -0.147 0.000 1.054 72 V CA 1.040 63.236 62.300 -0.174 0.000 1.161 72 V CB 0.129 31.820 31.823 -0.220 0.000 0.916 72 V HN 0.554 nan 8.190 nan 0.000 0.490 73 D N 3.275 123.600 120.400 -0.124 0.000 2.859 73 D HA 0.501 5.136 4.640 -0.009 0.000 0.223 73 D C 0.426 176.686 176.300 -0.066 0.000 1.218 73 D CA 0.217 54.162 54.000 -0.091 0.000 0.850 73 D CB 2.172 42.949 40.800 -0.039 0.000 1.656 73 D HN 0.580 nan 8.370 nan 0.000 0.484 74 G N 1.607 110.367 108.800 -0.066 0.000 2.986 74 G HA2 0.069 4.024 3.960 -0.009 0.000 0.213 74 G HA3 0.069 4.024 3.960 -0.009 0.000 0.213 74 G C 0.240 175.143 174.900 0.004 0.000 1.156 74 G CA -0.084 44.995 45.100 -0.035 0.000 0.763 74 G HN 0.416 nan 8.290 nan 0.000 0.547 75 D N -0.233 120.171 120.400 0.006 0.000 2.349 75 D HA 0.392 5.027 4.640 -0.009 0.000 0.232 75 D C 1.516 177.874 176.300 0.097 0.000 1.071 75 D CA -0.616 53.414 54.000 0.050 0.000 0.832 75 D CB 1.101 41.921 40.800 0.033 0.000 1.086 75 D HN -0.039 nan 8.370 nan 0.000 0.504 76 I N 2.579 123.205 120.570 0.093 0.000 2.179 76 I HA -0.178 3.987 4.170 -0.009 0.000 0.242 76 I C 2.139 178.303 176.117 0.079 0.000 1.088 76 I CA 1.004 62.360 61.300 0.094 0.000 1.357 76 I CB -0.090 37.951 38.000 0.069 0.000 1.051 76 I HN 0.629 nan 8.210 nan 0.000 0.409 77 E N 0.328 120.569 120.200 0.068 0.000 2.072 77 E HA -0.294 4.051 4.350 -0.009 0.000 0.191 77 E C 2.338 178.983 176.600 0.075 0.000 0.985 77 E CA 1.062 57.494 56.400 0.053 0.000 0.801 77 E CB -0.141 29.584 29.700 0.042 0.000 0.750 77 E HN 0.477 nan 8.360 nan 0.000 0.452 78 H N 0.707 119.790 119.070 0.023 0.000 2.352 78 H HA -0.163 4.389 4.556 -0.007 0.000 0.299 78 H C 2.136 177.498 175.328 0.057 0.000 1.097 78 H CA 1.878 57.946 56.048 0.034 0.000 1.311 78 H CB -0.120 29.652 29.762 0.016 0.000 1.377 78 H HN 0.333 nan 8.280 nan 0.000 0.504 79 M N 0.103 119.786 119.600 0.138 0.000 2.200 79 M HA -0.101 4.374 4.480 -0.009 0.000 0.265 79 M C 1.838 178.184 176.300 0.078 0.000 1.066 79 M CA 1.253 56.605 55.300 0.087 0.000 1.127 79 M CB -0.019 32.632 32.600 0.084 0.000 1.379 79 M HN 0.205 nan 8.290 nan 0.000 0.420 80 L N -0.265 120.989 121.223 0.052 0.000 2.156 80 L HA -0.123 4.212 4.340 -0.009 0.000 0.208 80 L C 2.293 179.154 176.870 -0.015 0.000 1.095 80 L CA 1.278 56.130 54.840 0.019 0.000 0.770 80 L CB -0.882 41.177 42.059 -0.001 0.000 0.914 80 L HN 0.350 nan 8.230 nan 0.000 0.439 81 T N -0.291 114.243 114.554 -0.032 0.000 2.737 81 T HA -0.200 4.145 4.350 -0.009 0.000 0.265 81 T C 1.619 176.273 174.700 -0.077 0.000 1.038 81 T CA 1.297 63.352 62.100 -0.075 0.000 1.144 81 T CB -0.344 68.462 68.868 -0.104 0.000 0.866 81 T HN 0.168 nan 8.240 nan 0.000 0.434 82 F N 1.626 121.429 119.950 -0.245 0.000 2.069 82 F HA -0.157 4.367 4.527 -0.004 0.000 0.298 82 F C 2.364 178.084 175.800 -0.133 0.000 1.113 82 F CA 1.524 59.379 58.000 -0.242 0.000 1.214 82 F CB -0.435 38.399 39.000 -0.277 0.000 0.978 82 F HN 0.014 nan 8.300 nan 0.000 0.474 83 M N 0.601 120.339 119.600 0.230 0.000 2.082 83 M HA -0.242 4.232 4.480 -0.009 0.000 0.258 83 M C 2.304 178.614 176.300 0.016 0.000 1.069 83 M CA 1.844 57.234 55.300 0.150 0.000 1.102 83 M CB -0.669 32.003 32.600 0.120 0.000 1.336 83 M HN 0.138 nan 8.290 nan 0.000 0.404 84 R N -0.381 120.072 120.500 -0.078 0.000 2.096 84 R HA -0.152 4.183 4.340 -0.009 0.000 0.235 84 R C 1.668 177.907 176.300 -0.102 0.000 1.127 84 R CA 1.805 57.822 56.100 -0.139 0.000 0.968 84 R CB -0.343 29.867 30.300 -0.151 0.000 0.861 84 R HN 0.422 nan 8.270 nan 0.000 0.440 85 D N 0.508 120.833 120.400 -0.125 0.000 2.149 85 D HA -0.182 4.453 4.640 -0.009 0.000 0.198 85 D C 1.888 178.176 176.300 -0.021 0.000 0.990 85 D CA 1.107 55.052 54.000 -0.092 0.000 0.839 85 D CB -0.135 40.558 40.800 -0.179 0.000 0.948 85 D HN 0.273 nan 8.370 nan 0.000 0.460 86 L N -0.151 121.036 121.223 -0.059 0.000 2.046 86 L HA -0.207 4.128 4.340 -0.009 0.000 0.208 86 L C 2.370 179.059 176.870 -0.301 0.000 1.077 86 L CA 1.261 56.088 54.840 -0.021 0.000 0.747 86 L CB -0.548 41.491 42.059 -0.032 0.000 0.896 86 L HN 0.115 nan 8.230 nan 0.000 0.432 87 H N -0.420 118.324 119.070 -0.543 0.000 2.357 87 H HA -0.077 4.472 4.556 -0.011 0.000 0.301 87 H C 2.474 177.669 175.328 -0.223 0.000 1.082 87 H CA 1.356 57.115 56.048 -0.481 0.000 1.342 87 H CB 0.013 29.522 29.762 -0.422 0.000 1.389 87 H HN 0.138 nan 8.280 nan 0.000 0.511 88 R N -0.705 119.756 120.500 -0.065 0.000 2.073 88 R HA -0.177 4.158 4.340 -0.009 0.000 0.234 88 R C 1.970 178.192 176.300 -0.130 0.000 1.134 88 R CA 1.619 57.674 56.100 -0.075 0.000 0.952 88 R CB -0.507 29.757 30.300 -0.060 0.000 0.850 88 R HN 0.335 nan 8.270 nan 0.000 0.433 89 Y N 1.487 121.563 120.300 -0.373 0.000 2.181 89 Y HA -0.229 4.318 4.550 -0.004 0.000 0.288 89 Y C 2.259 177.958 175.900 -0.334 0.000 1.146 89 Y CA 1.890 59.663 58.100 -0.544 0.000 1.164 89 Y CB -0.302 37.293 38.460 -1.441 0.000 0.982 89 Y HN -0.015 nan 8.280 nan 0.000 0.515 90 T N 0.319 114.762 114.554 -0.185 0.000 2.777 90 T HA -0.167 4.177 4.350 -0.009 0.000 0.266 90 T C 2.146 176.772 174.700 -0.123 0.000 1.040 90 T CA 1.306 63.345 62.100 -0.102 0.000 1.141 90 T CB -0.798 68.153 68.868 0.138 0.000 0.868 90 T HN 0.463 nan 8.240 nan 0.000 0.444 91 A N 2.459 125.228 122.820 -0.085 0.000 1.948 91 A HA -0.194 4.121 4.320 -0.009 0.000 0.220 91 A C 2.200 179.722 177.584 -0.104 0.000 1.177 91 A CA 1.832 53.837 52.037 -0.053 0.000 0.636 91 A CB -0.545 18.446 19.000 -0.015 0.000 0.815 91 A HN 0.665 nan 8.150 nan 0.000 0.449 92 R N -1.671 118.715 120.500 -0.190 0.000 2.359 92 R HA 0.190 4.525 4.340 -0.009 0.000 0.231 92 R C -0.327 175.811 176.300 -0.270 0.000 0.913 92 R CA 0.374 56.351 56.100 -0.205 0.000 1.075 92 R CB -0.084 30.095 30.300 -0.202 0.000 1.087 92 R HN 0.309 nan 8.270 nan 0.000 0.515 93 N N 1.345 119.862 118.700 -0.305 0.000 2.451 93 N HA 0.132 4.867 4.740 -0.009 0.000 0.271 93 N C 0.043 175.443 175.510 -0.183 0.000 1.410 93 N CA -0.028 52.843 53.050 -0.298 0.000 0.884 93 N CB 1.297 39.472 38.487 -0.519 0.000 1.332 93 N HN 0.399 nan 8.380 nan 0.000 0.498 94 M N -2.331 117.192 119.600 -0.127 0.000 2.809 94 M HA 0.391 4.866 4.480 -0.009 0.000 0.388 94 M C 0.675 176.943 176.300 -0.055 0.000 1.248 94 M CA -0.522 54.728 55.300 -0.082 0.000 0.885 94 M CB 0.602 33.170 32.600 -0.054 0.000 1.386 94 M HN -0.032 nan 8.290 nan 0.000 0.509 95 G N 2.944 111.708 108.800 -0.060 0.000 2.574 95 G HA2 -0.383 3.572 3.960 -0.009 0.000 0.286 95 G HA3 -0.383 3.572 3.960 -0.009 0.000 0.286 95 G C -0.055 174.829 174.900 -0.028 0.000 1.212 95 G CA 0.811 45.887 45.100 -0.040 0.000 0.979 95 G HN 0.825 nan 8.290 nan 0.000 0.557 96 D N 1.440 121.831 120.400 -0.015 0.000 2.328 96 D HA 0.230 4.865 4.640 -0.009 0.000 0.226 96 D C 0.791 177.098 176.300 0.012 0.000 1.066 96 D CA 0.832 54.830 54.000 -0.003 0.000 0.861 96 D CB -0.069 40.730 40.800 -0.001 0.000 0.912 96 D HN 0.753 nan 8.370 nan 0.000 0.521 97 E N 0.547 120.754 120.200 0.011 0.000 2.349 97 E HA 0.368 4.713 4.350 -0.009 0.000 0.262 97 E C 0.724 177.354 176.600 0.050 0.000 1.088 97 E CA -0.624 55.795 56.400 0.032 0.000 0.899 97 E CB 0.973 30.687 29.700 0.023 0.000 1.044 97 E HN 0.159 nan 8.360 nan 0.000 0.420 98 R N 1.099 121.652 120.500 0.088 0.000 2.846 98 R HA 0.484 4.819 4.340 -0.009 0.000 0.263 98 R C -1.166 175.235 176.300 0.169 0.000 1.080 98 R CA -0.897 55.272 56.100 0.115 0.000 0.961 98 R CB 0.551 30.919 30.300 0.114 0.000 1.231 98 R HN 0.450 nan 8.270 nan 0.000 0.465 99 M N 0.802 120.523 119.600 0.201 0.000 2.336 99 M HA 0.359 4.834 4.480 -0.009 0.000 0.342 99 M C -0.565 175.917 176.300 0.304 0.000 1.128 99 M CA -0.555 54.897 55.300 0.253 0.000 1.016 99 M CB 2.026 34.784 32.600 0.264 0.000 1.665 99 M HN 0.399 nan 8.290 nan 0.000 0.445 100 W N 6.236 127.607 121.300 0.118 0.000 2.303 100 W HA 0.182 4.836 4.660 -0.010 0.000 0.318 100 W C -2.045 174.543 176.519 0.115 0.000 1.362 100 W CA -1.209 56.199 57.345 0.105 0.000 1.234 100 W CB 1.128 30.639 29.460 0.084 0.000 1.248 100 W HN 0.461 nan 8.180 nan 0.000 0.546 101 P HA 0.093 nan 4.420 nan 0.000 0.262 101 P C -0.213 176.897 177.300 -0.315 0.000 1.304 101 P CA 0.595 63.553 63.100 -0.236 0.000 0.859 101 P CB 0.572 32.157 31.700 -0.191 0.000 1.310 102 L N -1.337 119.657 121.223 -0.380 0.000 2.323 102 L HA 0.393 4.728 4.340 -0.009 0.000 0.265 102 L C 1.667 178.604 176.870 0.110 0.000 1.012 102 L CA -0.715 54.033 54.840 -0.154 0.000 0.820 102 L CB 1.390 43.373 42.059 -0.126 0.000 1.334 102 L HN -0.359 nan 8.230 nan 0.000 0.427 103 S N 0.734 116.496 115.700 0.104 0.000 2.368 103 S HA 0.057 4.522 4.470 -0.009 0.000 0.225 103 S C 0.762 175.468 174.600 0.176 0.000 1.030 103 S CA 1.186 59.478 58.200 0.152 0.000 0.999 103 S CB -0.058 63.220 63.200 0.130 0.000 0.844 103 S HN 0.372 nan 8.310 nan 0.000 0.459 104 M N 2.160 121.852 119.600 0.152 0.000 2.108 104 M HA 0.379 4.854 4.480 -0.009 0.000 0.354 104 M C -2.707 173.706 176.300 0.187 0.000 1.229 104 M CA -3.128 52.193 55.300 0.036 0.000 1.081 104 M CB 0.135 32.706 32.600 -0.049 0.000 1.606 104 M HN -0.118 nan 8.290 nan 0.000 0.467 105 P HA 0.145 nan 4.420 nan 0.000 0.272 105 P C -0.162 176.996 177.300 -0.238 0.000 1.240 105 P CA -0.307 62.615 63.100 -0.297 0.000 0.791 105 P CB 0.397 31.991 31.700 -0.175 0.000 0.978 106 S N 0.776 116.262 115.700 -0.358 0.000 2.634 106 S HA 0.178 4.643 4.470 -0.009 0.000 0.261 106 S C -0.216 174.396 174.600 0.021 0.000 1.271 106 S CA -0.500 57.650 58.200 -0.084 0.000 0.985 106 S CB -0.309 62.865 63.200 -0.044 0.000 0.968 106 S HN 0.394 nan 8.310 nan 0.000 0.568 107 Y N 0.673 120.967 120.300 -0.010 0.000 2.996 107 Y HA 0.086 4.630 4.550 -0.009 0.000 0.347 107 Y C -0.249 175.680 175.900 0.048 0.000 1.276 107 Y CA 0.497 58.627 58.100 0.050 0.000 1.601 107 Y CB -0.266 38.199 38.460 0.007 0.000 1.193 107 Y HN 0.440 nan 8.280 nan 0.000 0.582 108 I N 7.015 127.511 120.570 -0.123 0.000 2.418 108 I HA 0.301 4.466 4.170 -0.009 0.000 0.287 108 I C 0.719 176.649 176.117 -0.312 0.000 1.008 108 I CA -0.357 60.870 61.300 -0.122 0.000 1.104 108 I CB 1.794 39.711 38.000 -0.138 0.000 1.264 108 I HN 0.806 nan 8.210 nan 0.000 0.438 109 A N 4.895 127.685 122.820 -0.049 0.000 1.930 109 A HA 0.084 4.398 4.320 -0.009 0.000 0.215 109 A C 0.755 178.292 177.584 -0.078 0.000 1.176 109 A CA 1.250 53.289 52.037 0.004 0.000 0.632 109 A CB 0.100 19.210 19.000 0.184 0.000 0.819 109 A HN 0.644 nan 8.150 nan 0.000 0.445 110 E N -0.655 119.496 120.200 -0.082 0.000 2.402 110 E HA 0.330 4.675 4.350 -0.009 0.000 0.244 110 E C 0.753 177.289 176.600 -0.106 0.000 0.945 110 E CA 0.136 56.485 56.400 -0.085 0.000 0.774 110 E CB 0.805 30.478 29.700 -0.045 0.000 1.296 110 E HN 0.234 nan 8.360 nan 0.000 0.414 111 G N 2.393 111.101 108.800 -0.154 0.000 2.462 111 G HA2 -0.320 3.635 3.960 -0.009 0.000 0.220 111 G HA3 -0.320 3.635 3.960 -0.009 0.000 0.220 111 G C 1.168 176.026 174.900 -0.070 0.000 1.121 111 G CA 0.914 45.925 45.100 -0.149 0.000 0.758 111 G HN 0.447 nan 8.290 nan 0.000 0.559 112 Q N -0.267 119.497 119.800 -0.060 0.000 2.472 112 Q HA 0.046 4.381 4.340 -0.009 0.000 0.208 112 Q C 0.955 176.940 176.000 -0.026 0.000 0.958 112 Q CA 1.000 56.783 55.803 -0.032 0.000 0.932 112 Q CB 0.079 28.796 28.738 -0.035 0.000 1.007 112 Q HN 0.191 nan 8.270 nan 0.000 0.508 113 D N 1.065 121.446 120.400 -0.032 0.000 2.348 113 D HA 0.141 4.776 4.640 -0.009 0.000 0.211 113 D C 0.155 176.438 176.300 -0.028 0.000 0.998 113 D CA 0.143 54.126 54.000 -0.029 0.000 0.873 113 D CB 0.212 40.995 40.800 -0.029 0.000 0.925 113 D HN 0.316 nan 8.370 nan 0.000 0.524 114 I N 1.912 122.473 120.570 -0.015 0.000 2.581 114 I HA -0.055 4.110 4.170 -0.009 0.000 0.285 114 I C 0.981 177.076 176.117 -0.037 0.000 1.129 114 I CA 0.032 61.330 61.300 -0.004 0.000 1.397 114 I CB 0.328 38.361 38.000 0.056 0.000 1.399 114 I HN -0.158 nan 8.210 nan 0.000 0.537 115 E N 6.943 127.102 120.200 -0.068 0.000 2.376 115 E HA 0.155 4.500 4.350 -0.009 0.000 0.266 115 E C -0.584 175.892 176.600 -0.207 0.000 1.009 115 E CA -0.463 55.866 56.400 -0.117 0.000 0.902 115 E CB 0.677 30.313 29.700 -0.106 0.000 0.972 115 E HN 0.442 nan 8.360 nan 0.000 0.439 116 L N 2.927 123.980 121.223 -0.285 0.000 2.464 116 L HA 0.234 4.569 4.340 -0.009 0.000 0.264 116 L C 0.585 177.215 176.870 -0.401 0.000 1.199 116 L CA -0.634 53.919 54.840 -0.478 0.000 0.818 116 L CB 0.550 42.349 42.059 -0.433 0.000 1.102 116 L HN 0.623 nan 8.230 nan 0.000 0.473 117 A N 2.366 124.913 122.820 -0.456 0.000 2.548 117 A HA 0.126 4.440 4.320 -0.009 0.000 0.247 117 A C -0.126 177.057 177.584 -0.669 0.000 1.067 117 A CA -0.157 51.557 52.037 -0.537 0.000 0.757 117 A CB -0.060 18.648 19.000 -0.488 0.000 0.996 117 A HN 0.616 nan 8.150 nan 0.000 0.504 118 Q N 1.326 120.711 119.800 -0.690 0.000 2.271 118 Q HA 0.407 4.742 4.340 -0.009 0.000 0.258 118 Q C -1.281 174.327 176.000 -0.653 0.000 0.936 118 Q CA -0.002 55.498 55.803 -0.505 0.000 0.909 118 Q CB 1.280 29.847 28.738 -0.285 0.000 1.253 118 Q HN 0.756 nan 8.270 nan 0.000 0.440 119 Y N -0.063 120.173 120.300 -0.108 0.000 2.719 119 Y HA 0.359 4.904 4.550 -0.009 0.000 0.251 119 Y C 1.072 176.915 175.900 -0.094 0.000 1.159 119 Y CA 0.159 58.202 58.100 -0.096 0.000 1.166 119 Y CB 0.726 39.135 38.460 -0.084 0.000 1.219 119 Y HN 0.886 nan 8.280 nan 0.000 0.551 120 G N 0.665 109.463 108.800 -0.003 0.000 2.741 120 G HA2 -0.294 3.661 3.960 -0.009 0.000 0.222 120 G HA3 -0.294 3.661 3.960 -0.009 0.000 0.222 120 G C 0.811 175.670 174.900 -0.068 0.000 1.364 120 G CA 0.083 45.164 45.100 -0.031 0.000 0.866 120 G HN 0.442 nan 8.290 nan 0.000 0.555 121 T N -2.005 112.501 114.554 -0.080 0.000 3.086 121 T HA 0.503 4.848 4.350 -0.009 0.000 0.250 121 T C 1.527 176.141 174.700 -0.142 0.000 1.074 121 T CA 1.177 63.208 62.100 -0.115 0.000 0.988 121 T CB -0.284 68.535 68.868 -0.082 0.000 0.988 121 T HN 2.060 nan 8.240 nan 0.000 0.530 122 S N 1.689 117.308 115.700 -0.136 0.000 2.580 122 S HA 0.174 4.639 4.470 -0.009 0.000 0.266 122 S C 1.111 175.546 174.600 -0.275 0.000 1.354 122 S CA -0.609 57.484 58.200 -0.179 0.000 1.008 122 S CB 0.455 63.562 63.200 -0.154 0.000 0.898 122 S HN 0.207 nan 8.310 nan 0.000 0.555 123 N N 1.204 119.661 118.700 -0.405 0.000 2.188 123 N HA -0.061 4.674 4.740 -0.009 0.000 0.184 123 N C 1.730 176.849 175.510 -0.651 0.000 1.018 123 N CA 1.567 54.251 53.050 -0.610 0.000 0.858 123 N CB -1.149 36.541 38.487 -1.330 0.000 0.989 123 N HN 0.749 nan 8.380 nan 0.000 0.426 124 T N 0.144 114.369 114.554 -0.549 0.000 2.746 124 T HA -0.076 4.269 4.350 -0.009 0.000 0.267 124 T C 1.905 176.556 174.700 -0.080 0.000 1.039 124 T CA 1.447 63.391 62.100 -0.260 0.000 1.142 124 T CB -0.649 68.106 68.868 -0.189 0.000 0.866 124 T HN 0.382 nan 8.240 nan 0.000 0.444 125 G N 1.258 109.989 108.800 -0.115 0.000 2.422 125 G HA2 -0.214 3.740 3.960 -0.009 0.000 0.218 125 G HA3 -0.214 3.740 3.960 -0.009 0.000 0.218 125 G C 1.719 176.616 174.900 -0.006 0.000 1.146 125 G CA 0.378 45.460 45.100 -0.029 0.000 0.769 125 G HN 0.430 nan 8.290 nan 0.000 0.547 126 R N -1.119 119.276 120.500 -0.176 0.000 2.153 126 R HA 0.147 4.482 4.340 -0.009 0.000 0.218 126 R C 2.185 178.407 176.300 -0.129 0.000 1.072 126 R CA 0.556 56.432 56.100 -0.373 0.000 0.990 126 R CB -0.354 29.329 30.300 -1.027 0.000 0.889 126 R HN 0.409 nan 8.270 nan 0.000 0.452 127 F N 2.181 122.155 119.950 0.041 0.000 2.146 127 F HA -0.110 4.412 4.527 -0.009 0.000 0.298 127 F C 1.891 177.828 175.800 0.229 0.000 1.096 127 F CA 1.467 59.678 58.000 0.352 0.000 1.275 127 F CB 0.127 39.403 39.000 0.461 0.000 1.008 127 F HN -0.225 nan 8.300 nan 0.000 0.480 128 K N -0.500 120.017 120.400 0.195 0.000 2.057 128 K HA -0.126 4.189 4.320 -0.009 0.000 0.207 128 K C 1.969 178.682 176.600 0.188 0.000 1.049 128 K CA 1.889 58.246 56.287 0.117 0.000 0.931 128 K CB -0.584 31.841 32.500 -0.125 0.000 0.714 128 K HN 0.240 nan 8.250 nan 0.000 0.440 129 T N 2.035 116.701 114.554 0.188 0.000 2.788 129 T HA -0.126 4.219 4.350 -0.009 0.000 0.268 129 T C 1.701 176.405 174.700 0.006 0.000 1.044 129 T CA 0.878 63.025 62.100 0.078 0.000 1.139 129 T CB -0.139 68.734 68.868 0.008 0.000 0.867 129 T HN 0.072 nan 8.240 nan 0.000 0.454 130 L N 0.510 121.745 121.223 0.020 0.000 2.093 130 L HA 0.027 4.362 4.340 -0.009 0.000 0.208 130 L C 2.086 178.956 176.870 0.000 0.000 1.085 130 L CA 1.526 56.383 54.840 0.029 0.000 0.755 130 L CB -0.942 41.197 42.059 0.135 0.000 0.904 130 L HN 0.277 nan 8.230 nan 0.000 0.435 131 Y N 0.721 120.913 120.300 -0.180 0.000 2.128 131 Y HA -0.285 4.259 4.550 -0.009 0.000 0.284 131 Y C 2.638 178.539 175.900 0.001 0.000 1.154 131 Y CA 2.106 60.116 58.100 -0.150 0.000 1.149 131 Y CB -0.337 38.007 38.460 -0.194 0.000 0.976 131 Y HN 0.167 nan 8.280 nan 0.000 0.505 132 R N -0.090 120.318 120.500 -0.153 0.000 2.075 132 R HA -0.170 4.165 4.340 -0.009 0.000 0.232 132 R C 2.212 178.489 176.300 -0.039 0.000 1.126 132 R CA 1.447 57.461 56.100 -0.144 0.000 0.963 132 R CB -0.432 29.728 30.300 -0.234 0.000 0.858 132 R HN 0.306 nan 8.270 nan 0.000 0.435 133 E N 0.263 120.423 120.200 -0.068 0.000 2.114 133 E HA -0.173 4.172 4.350 -0.009 0.000 0.199 133 E C 1.914 178.490 176.600 -0.040 0.000 1.008 133 E CA 1.909 58.288 56.400 -0.035 0.000 0.810 133 E CB -0.538 29.144 29.700 -0.030 0.000 0.739 133 E HN 0.378 nan 8.360 nan 0.000 0.456 134 G N 0.229 108.982 108.800 -0.078 0.000 2.402 134 G HA2 -0.200 3.754 3.960 -0.009 0.000 0.216 134 G HA3 -0.200 3.754 3.960 -0.009 0.000 0.216 134 G C 1.601 176.389 174.900 -0.186 0.000 1.162 134 G CA 0.838 45.862 45.100 -0.127 0.000 0.777 134 G HN 0.299 nan 8.290 nan 0.000 0.539 135 L N 0.302 121.433 121.223 -0.154 0.000 2.046 135 L HA -0.055 4.279 4.340 -0.009 0.000 0.208 135 L C 2.802 179.674 176.870 0.003 0.000 1.077 135 L CA 1.614 56.429 54.840 -0.042 0.000 0.747 135 L CB -0.343 41.696 42.059 -0.033 0.000 0.896 135 L HN 0.257 nan 8.230 nan 0.000 0.432 136 K N 0.318 120.773 120.400 0.091 0.000 2.026 136 K HA -0.194 4.121 4.320 -0.009 0.000 0.208 136 K C 1.862 178.442 176.600 -0.034 0.000 1.048 136 K CA 1.672 58.011 56.287 0.085 0.000 0.929 136 K CB -0.023 32.598 32.500 0.202 0.000 0.713 136 K HN 0.303 nan 8.250 nan 0.000 0.439 137 N N 0.716 119.367 118.700 -0.082 0.000 2.270 137 N HA -0.083 4.651 4.740 -0.009 0.000 0.181 137 N C 1.809 177.203 175.510 -0.194 0.000 1.016 137 N CA 0.979 53.964 53.050 -0.109 0.000 0.870 137 N CB -0.057 38.377 38.487 -0.090 0.000 0.979 137 N HN 0.292 nan 8.380 nan 0.000 0.431 138 R N -0.421 119.845 120.500 -0.389 0.000 2.062 138 R HA -0.001 4.333 4.340 -0.009 0.000 0.226 138 R C 0.943 176.889 176.300 -0.589 0.000 1.125 138 R CA 1.131 56.817 56.100 -0.691 0.000 0.966 138 R CB -0.075 29.338 30.300 -1.479 0.000 0.861 138 R HN 0.320 nan 8.270 nan 0.000 0.433 139 Y N -0.909 119.341 120.300 -0.084 0.000 2.453 139 Y HA 0.396 4.941 4.550 -0.009 0.000 0.247 139 Y C 0.658 176.497 175.900 -0.102 0.000 1.124 139 Y CA -0.022 58.036 58.100 -0.070 0.000 1.243 139 Y CB 0.984 39.399 38.460 -0.074 0.000 1.213 139 Y HN 0.180 nan 8.280 nan 0.000 0.523 140 G N 0.782 109.577 108.800 -0.009 0.000 2.767 140 G HA2 0.040 3.995 3.960 -0.009 0.000 0.686 140 G HA3 0.040 3.995 3.960 -0.009 0.000 0.686 140 G C 0.704 175.530 174.900 -0.123 0.000 1.213 140 G CA -0.372 44.693 45.100 -0.059 0.000 0.803 140 G HN 0.542 nan 8.290 nan 0.000 0.603 141 A N 1.447 124.207 122.820 -0.099 0.000 1.969 141 A HA 0.182 4.496 4.320 -0.009 0.000 0.218 141 A C 2.602 180.043 177.584 -0.237 0.000 1.169 141 A CA 2.396 54.359 52.037 -0.124 0.000 0.635 141 A CB -0.226 18.873 19.000 0.165 0.000 0.810 141 A HN 1.499 nan 8.150 nan 0.000 0.445 142 L N -0.757 120.311 121.223 -0.258 0.000 1.990 142 L HA -0.189 4.146 4.340 -0.009 0.000 0.213 142 L C 2.421 179.126 176.870 -0.274 0.000 1.072 142 L CA 1.970 56.556 54.840 -0.424 0.000 0.755 142 L CB -0.559 41.082 42.059 -0.697 0.000 0.889 142 L HN 0.310 nan 8.230 nan 0.000 0.432 143 M N -1.089 118.406 119.600 -0.175 0.000 2.460 143 M HA -0.126 4.349 4.480 -0.009 0.000 0.263 143 M C 1.794 178.081 176.300 -0.022 0.000 1.071 143 M CA 0.998 56.304 55.300 0.010 0.000 1.096 143 M CB -1.003 31.595 32.600 -0.002 0.000 1.408 143 M HN 0.341 nan 8.290 nan 0.000 0.463 144 Q N -0.724 118.935 119.800 -0.235 0.000 2.451 144 Q HA 0.032 4.367 4.340 -0.009 0.000 0.206 144 Q C 1.846 177.807 176.000 -0.064 0.000 0.947 144 Q CA 1.374 56.970 55.803 -0.345 0.000 0.937 144 Q CB -0.855 27.116 28.738 -1.280 0.000 1.025 144 Q HN 0.662 nan 8.270 nan 0.000 0.511 145 T N -2.816 111.768 114.554 0.051 0.000 3.100 145 T HA 0.213 4.557 4.350 -0.009 0.000 0.253 145 T C 1.002 175.814 174.700 0.186 0.000 1.118 145 T CA -0.208 61.987 62.100 0.159 0.000 1.058 145 T CB -0.047 68.921 68.868 0.168 0.000 0.953 145 T HN 0.023 nan 8.240 nan 0.000 0.515 146 I N 3.564 124.252 120.570 0.196 0.000 2.588 146 I HA 0.237 4.402 4.170 -0.009 0.000 0.283 146 I C 0.596 176.814 176.117 0.169 0.000 1.119 146 I CA -0.326 61.081 61.300 0.178 0.000 1.419 146 I CB 0.705 38.812 38.000 0.180 0.000 1.394 146 I HN 0.339 nan 8.210 nan 0.000 0.562 147 S N 4.036 119.838 115.700 0.171 0.000 2.638 147 S HA 0.961 5.426 4.470 -0.009 0.000 0.302 147 S C -0.317 174.374 174.600 0.152 0.000 1.096 147 S CA -0.602 57.693 58.200 0.158 0.000 0.953 147 S CB 2.333 65.632 63.200 0.164 0.000 1.107 147 S HN 0.864 nan 8.310 nan 0.000 0.503 148 G N -0.507 108.367 108.800 0.123 0.000 2.682 148 G HA2 0.611 4.566 3.960 -0.009 0.000 0.303 148 G HA3 0.611 4.566 3.960 -0.009 0.000 0.303 148 G C -1.909 173.034 174.900 0.072 0.000 1.341 148 G CA -0.661 44.518 45.100 0.133 0.000 0.784 148 G HN 0.925 nan 8.290 nan 0.000 0.497 149 V N 0.360 120.351 119.914 0.129 0.000 2.604 149 V HA 0.495 4.609 4.120 -0.009 0.000 0.305 149 V C -0.840 175.415 176.094 0.269 0.000 1.043 149 V CA -0.714 61.661 62.300 0.125 0.000 0.888 149 V CB 1.558 33.470 31.823 0.148 0.000 0.995 149 V HN 0.750 nan 8.190 nan 0.000 0.429 150 H N 3.410 122.590 119.070 0.183 0.000 2.459 150 H HA 0.441 4.993 4.556 -0.008 0.000 0.332 150 H C -1.503 173.972 175.328 0.245 0.000 1.094 150 H CA -0.575 55.585 56.048 0.186 0.000 1.224 150 H CB 1.802 31.649 29.762 0.141 0.000 1.449 150 H HN 0.667 nan 8.280 nan 0.000 0.484 151 Y N 3.960 124.405 120.300 0.243 0.000 2.334 151 Y HA 0.222 4.767 4.550 -0.009 0.000 0.336 151 Y C -0.888 175.133 175.900 0.202 0.000 0.960 151 Y CA -1.004 57.213 58.100 0.195 0.000 1.164 151 Y CB 0.538 39.099 38.460 0.169 0.000 1.155 151 Y HN 0.615 nan 8.280 nan 0.000 0.478 152 N N 7.060 125.629 118.700 -0.218 0.000 2.438 152 N HA 0.313 5.048 4.740 -0.009 0.000 0.282 152 N C -1.764 173.570 175.510 -0.294 0.000 1.037 152 N CA -0.241 52.745 53.050 -0.107 0.000 0.942 152 N CB 1.940 40.434 38.487 0.011 0.000 1.136 152 N HN 0.636 nan 8.380 nan 0.000 0.481 153 F N 1.188 120.993 119.950 -0.242 0.000 2.581 153 F HA 0.422 4.943 4.527 -0.009 0.000 0.311 153 F C -1.098 174.692 175.800 -0.017 0.000 1.113 153 F CA -0.617 57.251 58.000 -0.220 0.000 0.935 153 F CB 1.360 40.259 39.000 -0.168 0.000 1.232 153 F HN 0.401 nan 8.300 nan 0.000 0.445 154 S N 5.795 121.056 115.700 -0.732 0.000 2.541 154 S HA 0.745 5.210 4.470 -0.009 0.000 0.280 154 S C -1.203 172.993 174.600 -0.673 0.000 1.112 154 S CA -0.925 57.005 58.200 -0.450 0.000 0.925 154 S CB 1.671 64.811 63.200 -0.099 0.000 1.067 154 S HN 0.802 nan 8.310 nan 0.000 0.479 155 L N 2.826 123.853 121.223 -0.327 0.000 2.436 155 L HA 0.466 4.801 4.340 -0.009 0.000 0.265 155 L C -1.841 174.951 176.870 -0.131 0.000 1.168 155 L CA -1.873 52.738 54.840 -0.381 0.000 0.815 155 L CB 0.332 41.999 42.059 -0.653 0.000 1.109 155 L HN 0.516 nan 8.230 nan 0.000 0.462 156 P HA 0.078 nan 4.420 nan 0.000 0.274 156 P C 0.344 177.695 177.300 0.085 0.000 1.246 156 P CA -0.536 62.557 63.100 -0.012 0.000 0.795 156 P CB 0.679 32.365 31.700 -0.023 0.000 1.006 157 M N 1.159 120.855 119.600 0.160 0.000 2.149 157 M HA -0.144 4.330 4.480 -0.009 0.000 0.261 157 M C 2.085 178.498 176.300 0.188 0.000 1.064 157 M CA 1.959 57.413 55.300 0.258 0.000 1.102 157 M CB -2.261 30.446 32.600 0.179 0.000 1.369 157 M HN 0.490 nan 8.290 nan 0.000 0.408 158 A N -0.557 122.324 122.820 0.101 0.000 2.032 158 A HA -0.218 4.097 4.320 -0.009 0.000 0.221 158 A C 2.106 179.724 177.584 0.056 0.000 1.165 158 A CA 1.350 53.428 52.037 0.069 0.000 0.645 158 A CB -1.077 17.948 19.000 0.042 0.000 0.807 158 A HN 0.457 nan 8.150 nan 0.000 0.453 159 F N -0.882 118.963 119.950 -0.175 0.000 2.113 159 F HA -0.130 4.392 4.527 -0.008 0.000 0.297 159 F C 1.939 177.590 175.800 -0.248 0.000 1.103 159 F CA 1.749 59.569 58.000 -0.301 0.000 1.248 159 F CB -0.476 38.131 39.000 -0.656 0.000 0.999 159 F HN 0.404 nan 8.300 nan 0.000 0.475 160 W N 0.503 121.878 121.300 0.125 0.000 2.402 160 W HA -0.103 4.552 4.660 -0.009 0.000 0.286 160 W C 2.406 178.884 176.519 -0.069 0.000 1.221 160 W CA 0.820 58.153 57.345 -0.020 0.000 1.257 160 W CB -0.645 28.837 29.460 0.037 0.000 1.120 160 W HN 0.062 nan 8.180 nan 0.000 0.551 161 Q N 0.016 119.908 119.800 0.153 0.000 2.230 161 Q HA -0.030 4.305 4.340 -0.009 0.000 0.202 161 Q C 2.253 178.271 176.000 0.030 0.000 0.963 161 Q CA 1.298 57.153 55.803 0.087 0.000 0.866 161 Q CB -0.287 28.500 28.738 0.081 0.000 0.931 161 Q HN 0.262 nan 8.270 nan 0.000 0.452 162 A N 0.275 123.097 122.820 0.003 0.000 2.251 162 A HA 0.038 4.353 4.320 -0.009 0.000 0.209 162 A C 0.598 178.207 177.584 0.040 0.000 1.187 162 A CA 0.160 52.198 52.037 0.002 0.000 0.823 162 A CB 0.180 19.152 19.000 -0.047 0.000 0.846 162 A HN 0.021 nan 8.150 nan 0.000 0.486 169 G N 2.304 111.102 108.800 -0.005 0.000 2.550 169 G HA2 0.085 4.040 3.960 -0.009 0.000 0.277 169 G HA3 0.085 4.040 3.960 -0.009 0.000 0.277 169 G C 1.123 176.017 174.900 -0.010 0.000 1.190 169 G CA 1.147 46.244 45.100 -0.006 0.000 0.971 169 G HN 2.189 nan 8.290 nan 0.000 0.559 170 A N -1.019 121.795 122.820 -0.010 0.000 2.070 170 A HA 0.073 4.388 4.320 -0.009 0.000 0.220 170 A C 1.971 179.544 177.584 -0.018 0.000 1.159 170 A CA 2.422 54.453 52.037 -0.011 0.000 0.656 170 A CB -0.472 18.524 19.000 -0.007 0.000 0.800 170 A HN 0.638 nan 8.150 nan 0.000 0.453 171 D N 0.201 120.588 120.400 -0.022 0.000 2.178 171 D HA -0.046 4.589 4.640 -0.009 0.000 0.201 171 D C 2.195 178.466 176.300 -0.050 0.000 0.980 171 D CA 1.275 55.256 54.000 -0.031 0.000 0.842 171 D CB -0.291 40.493 40.800 -0.027 0.000 0.948 171 D HN 0.445 nan 8.370 nan 0.000 0.472 172 A N 1.708 124.500 122.820 -0.046 0.000 1.858 172 A HA -0.222 4.093 4.320 -0.009 0.000 0.216 172 A C 2.053 179.564 177.584 -0.121 0.000 1.190 172 A CA 2.161 54.158 52.037 -0.066 0.000 0.617 172 A CB -0.558 18.421 19.000 -0.034 0.000 0.827 172 A HN 0.360 nan 8.150 nan 0.000 0.443 173 K N -0.215 120.131 120.400 -0.090 0.000 2.362 173 K HA -0.070 4.245 4.320 -0.009 0.000 0.200 173 K C 1.363 177.897 176.600 -0.110 0.000 1.046 173 K CA 1.575 57.799 56.287 -0.106 0.000 0.952 173 K CB -0.169 32.298 32.500 -0.054 0.000 0.753 173 K HN 0.563 nan 8.250 nan 0.000 0.466 174 E N 0.881 121.031 120.200 -0.082 0.000 2.170 174 E HA -0.030 4.315 4.350 -0.009 0.000 0.191 174 E C 1.879 178.418 176.600 -0.102 0.000 0.981 174 E CA 0.502 56.868 56.400 -0.057 0.000 0.830 174 E CB 0.187 29.874 29.700 -0.023 0.000 0.775 174 E HN 0.228 nan 8.360 nan 0.000 0.470 175 K N 0.815 121.122 120.400 -0.154 0.000 2.103 175 K HA -0.054 4.261 4.320 -0.009 0.000 0.204 175 K C 2.038 178.379 176.600 -0.433 0.000 1.052 175 K CA 0.654 56.822 56.287 -0.198 0.000 0.945 175 K CB 0.044 32.455 32.500 -0.149 0.000 0.722 175 K HN 0.120 nan 8.250 nan 0.000 0.443 176 I N 0.667 120.855 120.570 -0.637 0.000 2.179 176 I HA -0.274 3.891 4.170 -0.009 0.000 0.242 176 I C 2.201 177.950 176.117 -0.613 0.000 1.088 176 I CA 1.019 61.648 61.300 -1.119 0.000 1.357 176 I CB -0.248 37.199 38.000 -0.921 0.000 1.051 176 I HN 0.056 nan 8.210 nan 0.000 0.409 177 S N 0.853 116.386 115.700 -0.279 0.000 2.370 177 S HA -0.203 4.262 4.470 -0.009 0.000 0.226 177 S C 2.241 176.815 174.600 -0.044 0.000 1.033 177 S CA 1.476 59.596 58.200 -0.134 0.000 1.011 177 S CB -0.395 62.788 63.200 -0.029 0.000 0.852 177 S HN 0.563 nan 8.310 nan 0.000 0.457 178 A N 1.343 124.153 122.820 -0.018 0.000 1.969 178 A HA 0.124 4.439 4.320 -0.009 0.000 0.218 178 A C 2.302 179.920 177.584 0.058 0.000 1.169 178 A CA 1.613 53.705 52.037 0.091 0.000 0.635 178 A CB -1.289 17.731 19.000 0.033 0.000 0.810 178 A HN 0.517 nan 8.150 nan 0.000 0.445 179 G N -1.435 107.302 108.800 -0.104 0.000 2.421 179 G HA2 -0.200 3.755 3.960 -0.009 0.000 0.216 179 G HA3 -0.200 3.755 3.960 -0.009 0.000 0.216 179 G C 1.433 176.356 174.900 0.039 0.000 1.171 179 G CA 1.173 46.288 45.100 0.025 0.000 0.775 179 G HN 0.496 nan 8.290 nan 0.000 0.543 180 Y N -0.183 120.134 120.300 0.027 0.000 2.293 180 Y HA 0.080 4.625 4.550 -0.008 0.000 0.291 180 Y C 2.449 178.308 175.900 -0.068 0.000 1.137 180 Y CA 0.303 58.382 58.100 -0.036 0.000 1.202 180 Y CB -0.503 37.842 38.460 -0.192 0.000 0.990 180 Y HN 0.156 nan 8.280 nan 0.000 0.537 181 F N -0.334 119.707 119.950 0.151 0.000 2.259 181 F HA -0.090 4.432 4.527 -0.008 0.000 0.298 181 F C 2.530 178.403 175.800 0.122 0.000 1.088 181 F CA 1.000 59.075 58.000 0.124 0.000 1.358 181 F CB -0.561 38.503 39.000 0.107 0.000 1.040 181 F HN -0.062 nan 8.300 nan 0.000 0.505 182 R N 0.431 121.097 120.500 0.277 0.000 2.073 182 R HA -0.139 4.196 4.340 -0.009 0.000 0.234 182 R C 2.163 178.564 176.300 0.169 0.000 1.134 182 R CA 1.739 57.950 56.100 0.186 0.000 0.952 182 R CB -0.679 29.697 30.300 0.126 0.000 0.850 182 R HN 0.151 nan 8.270 nan 0.000 0.433 183 V N 1.792 121.806 119.914 0.167 0.000 2.282 183 V HA -0.315 3.800 4.120 -0.009 0.000 0.249 183 V C 2.467 178.674 176.094 0.189 0.000 1.057 183 V CA 2.178 64.569 62.300 0.151 0.000 1.032 183 V CB -0.415 31.535 31.823 0.212 0.000 0.645 183 V HN 0.359 nan 8.190 nan 0.000 0.447 184 I N -0.722 119.956 120.570 0.180 0.000 2.226 184 I HA -0.253 3.912 4.170 -0.009 0.000 0.245 184 I C 2.771 179.065 176.117 0.295 0.000 1.100 184 I CA 1.621 63.009 61.300 0.146 0.000 1.374 184 I CB -0.481 37.501 38.000 -0.030 0.000 1.057 184 I HN 0.247 nan 8.210 nan 0.000 0.413 185 R N 0.611 121.273 120.500 0.270 0.000 2.081 185 R HA -0.137 4.198 4.340 -0.009 0.000 0.235 185 R C 2.075 178.563 176.300 0.312 0.000 1.131 185 R CA 1.387 57.652 56.100 0.275 0.000 0.960 185 R CB -0.459 29.967 30.300 0.210 0.000 0.856 185 R HN 0.419 nan 8.270 nan 0.000 0.436 186 N N 0.317 119.194 118.700 0.294 0.000 2.244 186 N HA -0.183 4.552 4.740 -0.009 0.000 0.183 186 N C 1.544 177.325 175.510 0.452 0.000 1.016 186 N CA 1.008 54.282 53.050 0.374 0.000 0.866 186 N CB -0.338 38.323 38.487 0.291 0.000 0.980 186 N HN 0.280 nan 8.380 nan 0.000 0.430 187 Y N 0.570 121.043 120.300 0.289 0.000 2.181 187 Y HA -0.245 4.300 4.550 -0.009 0.000 0.288 187 Y C 1.920 178.078 175.900 0.431 0.000 1.146 187 Y CA 1.526 59.844 58.100 0.364 0.000 1.164 187 Y CB -0.516 38.078 38.460 0.223 0.000 0.982 187 Y HN -0.004 nan 8.280 nan 0.000 0.515 188 Y N 0.208 120.771 120.300 0.438 0.000 2.181 188 Y HA -0.224 4.321 4.550 -0.008 0.000 0.288 188 Y C 2.596 178.733 175.900 0.394 0.000 1.146 188 Y CA 2.083 60.420 58.100 0.395 0.000 1.164 188 Y CB -0.324 38.273 38.460 0.229 0.000 0.982 188 Y HN 0.028 nan 8.280 nan 0.000 0.515 189 R N -1.568 119.080 120.500 0.247 0.000 2.075 189 R HA -0.091 4.244 4.340 -0.009 0.000 0.232 189 R C 0.873 176.941 176.300 -0.386 0.000 1.126 189 R CA 1.669 57.634 56.100 -0.224 0.000 0.963 189 R CB -0.240 29.593 30.300 -0.777 0.000 0.858 189 R HN 0.269 nan 8.270 nan 0.000 0.435 190 F N -2.205 117.849 119.950 0.172 0.000 2.746 190 F HA 0.336 4.858 4.527 -0.009 0.000 0.320 190 F C 1.787 177.081 175.800 -0.843 0.000 1.097 190 F CA -0.332 57.492 58.000 -0.293 0.000 1.195 190 F CB 0.348 39.363 39.000 0.025 0.000 1.056 190 F HN -0.012 nan 8.300 nan 0.000 0.562 191 G N 1.012 109.549 108.800 -0.439 0.000 2.559 191 G HA2 -0.207 3.748 3.960 -0.009 0.000 0.216 191 G HA3 -0.207 3.748 3.960 -0.009 0.000 0.216 191 G C 1.342 175.369 174.900 -1.455 0.000 1.126 191 G CA 0.436 45.078 45.100 -0.763 0.000 0.778 191 G HN 0.619 nan 8.290 nan 0.000 0.543 192 W N 0.147 120.445 121.300 -1.670 0.000 2.538 192 W HA -0.003 4.652 4.660 -0.009 0.000 0.254 192 W C 1.390 177.516 176.519 -0.656 0.000 1.249 192 W CA 0.383 56.797 57.345 -1.550 0.000 1.253 192 W CB -0.949 27.805 29.460 -1.176 0.000 1.130 192 W HN 0.085 nan 8.180 nan 0.000 0.618 193 V N 2.159 121.512 119.914 -0.935 0.000 2.667 193 V HA -0.243 3.872 4.120 -0.009 0.000 0.252 193 V C 2.195 178.062 176.094 -0.378 0.000 1.065 193 V CA 1.520 63.497 62.300 -0.538 0.000 1.083 193 V CB -0.282 31.088 31.823 -0.754 0.000 0.692 193 V HN 0.123 nan 8.190 nan 0.000 0.468 194 I N 1.369 121.700 120.570 -0.397 0.000 2.090 194 I HA -0.096 4.069 4.170 -0.009 0.000 0.236 194 I C 0.042 176.118 176.117 -0.069 0.000 1.064 194 I CA 1.768 62.984 61.300 -0.140 0.000 1.324 194 I CB -1.698 36.350 38.000 0.079 0.000 1.044 194 I HN 0.330 nan 8.210 nan 0.000 0.399 195 P HA -0.236 nan 4.420 nan 0.000 0.218 195 P C 1.563 178.855 177.300 -0.014 0.000 1.148 195 P CA 1.664 64.818 63.100 0.089 0.000 0.822 195 P CB -0.227 31.599 31.700 0.211 0.000 0.784 196 Y N 1.207 121.428 120.300 -0.132 0.000 2.097 196 Y HA -0.203 4.342 4.550 -0.008 0.000 0.282 196 Y C 2.414 178.081 175.900 -0.388 0.000 1.152 196 Y CA 1.717 59.712 58.100 -0.176 0.000 1.136 196 Y CB -1.109 37.298 38.460 -0.088 0.000 0.975 196 Y HN -0.236 nan 8.280 nan 0.000 0.498 197 L N -1.955 118.863 121.223 -0.674 0.000 2.072 197 L HA -0.129 4.206 4.340 -0.009 0.000 0.205 197 L C 1.229 177.367 176.870 -1.221 0.000 1.079 197 L CA 1.107 55.227 54.840 -1.199 0.000 0.752 197 L CB -0.308 40.645 42.059 -1.845 0.000 0.906 197 L HN 0.172 nan 8.230 nan 0.000 0.436 198 F N -0.901 118.731 119.950 -0.530 0.000 2.746 198 F HA 0.336 4.858 4.527 -0.008 0.000 0.320 198 F C 1.403 177.159 175.800 -0.073 0.000 1.097 198 F CA -0.967 56.676 58.000 -0.594 0.000 1.195 198 F CB -0.638 38.051 39.000 -0.517 0.000 1.056 198 F HN -0.172 nan 8.300 nan 0.000 0.562 199 G N 0.769 109.628 108.800 0.100 0.000 2.432 199 G HA2 0.379 4.334 3.960 -0.009 0.000 0.239 199 G HA3 0.379 4.334 3.960 -0.009 0.000 0.239 199 G C 0.183 175.215 174.900 0.220 0.000 1.291 199 G CA 0.359 45.564 45.100 0.174 0.000 0.863 199 G HN 0.372 nan 8.290 nan 0.000 0.560 200 A N 1.229 124.176 122.820 0.211 0.000 3.106 200 A HA 0.558 4.873 4.320 -0.009 0.000 0.227 200 A C 0.441 178.090 177.584 0.107 0.000 0.920 200 A CA 0.236 52.375 52.037 0.169 0.000 1.088 200 A CB 0.097 19.177 19.000 0.134 0.000 1.233 200 A HN 1.541 nan 8.150 nan 0.000 0.503 201 S N -0.428 115.351 115.700 0.131 0.000 2.539 201 S HA 0.341 4.806 4.470 -0.009 0.000 0.185 201 S C -2.293 172.395 174.600 0.148 0.000 1.181 201 S CA -0.606 57.667 58.200 0.122 0.000 1.216 201 S CB 0.719 63.994 63.200 0.126 0.000 1.476 201 S HN 0.207 nan 8.310 nan 0.000 0.395 202 P HA 0.313 nan 4.420 nan 0.000 0.245 202 P C 0.308 177.755 177.300 0.244 0.000 1.212 202 P CA 0.383 63.597 63.100 0.190 0.000 0.774 202 P CB 0.056 31.852 31.700 0.160 0.000 0.999 203 A N -0.172 122.762 122.820 0.191 0.000 2.454 203 A HA 0.788 5.103 4.320 -0.009 0.000 0.302 203 A C -1.210 176.430 177.584 0.094 0.000 1.079 203 A CA -0.819 51.336 52.037 0.197 0.000 0.731 203 A CB 1.461 20.553 19.000 0.153 0.000 1.299 203 A HN 0.087 nan 8.150 nan 0.000 0.413 204 I N 0.417 121.005 120.570 0.031 0.000 2.827 204 I HA 0.497 4.662 4.170 -0.009 0.000 0.298 204 I C -0.065 175.949 176.117 -0.171 0.000 1.235 204 I CA -0.335 60.898 61.300 -0.112 0.000 1.021 204 I CB 2.224 40.158 38.000 -0.110 0.000 1.259 204 I HN 0.677 nan 8.210 nan 0.000 0.427 205 S N 2.913 118.472 115.700 -0.234 0.000 2.564 205 S HA 0.106 4.571 4.470 -0.009 0.000 0.278 205 S C 1.328 175.757 174.600 -0.286 0.000 1.333 205 S CA 0.261 58.358 58.200 -0.173 0.000 1.048 205 S CB 1.027 64.186 63.200 -0.069 0.000 0.900 205 S HN 0.764 nan 8.310 nan 0.000 0.505 206 S N 3.366 118.773 115.700 -0.489 0.000 2.442 206 S HA -0.129 4.336 4.470 -0.009 0.000 0.236 206 S C 1.915 176.324 174.600 -0.317 0.000 1.007 206 S CA 1.204 58.974 58.200 -0.716 0.000 0.965 206 S CB -0.909 61.767 63.200 -0.874 0.000 0.773 206 S HN 0.984 nan 8.310 nan 0.000 0.504 207 S N 0.406 115.947 115.700 -0.265 0.000 2.469 207 S HA 0.048 4.513 4.470 -0.009 0.000 0.238 207 S C 1.131 175.601 174.600 -0.217 0.000 0.998 207 S CA 0.432 58.391 58.200 -0.402 0.000 0.957 207 S CB -0.800 61.781 63.200 -1.030 0.000 0.764 207 S HN 0.483 nan 8.310 nan 0.000 0.514 208 F N 1.402 121.174 119.950 -0.296 0.000 2.776 208 F HA 0.495 5.017 4.527 -0.009 0.000 0.300 208 F C 1.021 176.729 175.800 -0.154 0.000 1.116 208 F CA -0.736 57.145 58.000 -0.198 0.000 1.375 208 F CB -0.151 38.758 39.000 -0.152 0.000 1.109 208 F HN 0.134 nan 8.300 nan 0.000 0.585 215 S N 0.093 115.806 115.700 0.022 0.000 2.568 215 S HA 0.343 4.808 4.470 -0.009 0.000 0.232 215 S C 0.533 175.083 174.600 -0.084 0.000 0.975 215 S CA -0.666 57.527 58.200 -0.013 0.000 0.949 215 S CB -0.558 62.635 63.200 -0.012 0.000 0.829 215 S HN 0.671 nan 8.310 nan 0.000 0.479 216 L N 3.112 124.234 121.223 -0.169 0.000 2.490 216 L HA 0.253 4.587 4.340 -0.009 0.000 0.274 216 L C -1.732 174.878 176.870 -0.432 0.000 1.201 216 L CA -1.399 53.198 54.840 -0.405 0.000 0.869 216 L CB 0.126 41.708 42.059 -0.794 0.000 1.123 216 L HN 0.140 nan 8.230 nan 0.000 0.484 217 P HA 0.059 nan 4.420 nan 0.000 0.226 217 P C -0.495 176.654 177.300 -0.253 0.000 1.783 217 P CA -0.220 62.741 63.100 -0.232 0.000 0.980 217 P CB -0.369 31.240 31.700 -0.152 0.000 1.967 218 F N 1.245 121.089 119.950 -0.178 0.000 2.563 218 F HA 0.069 4.591 4.527 -0.008 0.000 0.363 218 F C 1.500 177.054 175.800 -0.410 0.000 1.123 218 F CA 0.387 58.217 58.000 -0.284 0.000 1.307 218 F CB 0.285 39.092 39.000 -0.322 0.000 1.115 218 F HN 0.078 nan 8.300 nan 0.000 0.592 219 E N 3.111 123.082 120.200 -0.382 0.000 2.343 219 E HA 0.311 4.656 4.350 -0.009 0.000 0.269 219 E C -0.584 175.763 176.600 -0.422 0.000 1.047 219 E CA -0.432 55.647 56.400 -0.535 0.000 0.874 219 E CB 1.301 30.344 29.700 -1.095 0.000 1.033 219 E HN 0.492 nan 8.360 nan 0.000 0.409 220 K N 0.578 120.839 120.400 -0.232 0.000 2.422 220 K HA 0.387 4.702 4.320 -0.009 0.000 0.251 220 K C -0.206 176.438 176.600 0.074 0.000 0.933 220 K CA -0.668 55.551 56.287 -0.114 0.000 0.798 220 K CB 1.982 34.319 32.500 -0.271 0.000 1.238 220 K HN 0.574 nan 8.250 nan 0.000 0.428 221 T N -1.918 112.746 114.554 0.182 0.000 2.949 221 T HA 0.249 4.594 4.350 -0.009 0.000 0.287 221 T C 0.741 175.523 174.700 0.136 0.000 1.034 221 T CA -0.775 61.414 62.100 0.148 0.000 1.018 221 T CB 1.249 70.209 68.868 0.153 0.000 1.135 221 T HN 0.391 nan 8.240 nan 0.000 0.532 222 E N 0.771 121.025 120.200 0.090 0.000 2.338 222 E HA -0.049 4.296 4.350 -0.009 0.000 0.197 222 E C 2.033 178.668 176.600 0.059 0.000 1.007 222 E CA 1.171 57.613 56.400 0.070 0.000 0.849 222 E CB -0.324 29.400 29.700 0.041 0.000 0.774 222 E HN 0.799 nan 8.360 nan 0.000 0.506 223 S N -1.174 114.565 115.700 0.064 0.000 2.575 223 S HA 0.260 4.725 4.470 -0.009 0.000 0.215 223 S C 1.514 176.157 174.600 0.072 0.000 0.966 223 S CA 0.465 58.683 58.200 0.029 0.000 0.911 223 S CB 0.407 63.621 63.200 0.024 0.000 0.780 223 S HN 0.254 nan 8.310 nan 0.000 0.514 224 G N 1.286 110.169 108.800 0.138 0.000 2.176 224 G HA2 -0.268 3.687 3.960 -0.009 0.000 0.232 224 G HA3 -0.268 3.687 3.960 -0.009 0.000 0.232 224 G C -0.057 174.901 174.900 0.097 0.000 0.986 224 G CA 0.079 45.265 45.100 0.143 0.000 0.643 224 G HN 0.611 nan 8.290 nan 0.000 0.522 225 M N 1.665 121.376 119.600 0.185 0.000 2.251 225 M HA 0.517 4.992 4.480 -0.009 0.000 0.346 225 M C -0.585 175.967 176.300 0.420 0.000 1.499 225 M CA -0.223 55.200 55.300 0.204 0.000 1.128 225 M CB 0.036 32.745 32.600 0.181 0.000 1.809 225 M HN 0.097 nan 8.290 nan 0.000 0.464 226 Y N 5.773 126.050 120.300 -0.037 0.000 2.342 226 Y HA 0.511 5.056 4.550 -0.008 0.000 0.334 226 Y C -0.503 175.429 175.900 0.054 0.000 1.067 226 Y CA -1.176 56.824 58.100 -0.167 0.000 1.128 226 Y CB 0.757 38.773 38.460 -0.739 0.000 1.200 226 Y HN 0.656 nan 8.280 nan 0.000 0.464 227 Y N 0.093 120.538 120.300 0.241 0.000 2.625 227 Y HA 0.804 5.350 4.550 -0.008 0.000 0.338 227 Y C -2.202 173.909 175.900 0.352 0.000 1.123 227 Y CA -1.759 56.511 58.100 0.284 0.000 1.046 227 Y CB 1.156 39.703 38.460 0.145 0.000 1.299 227 Y HN 0.386 nan 8.280 nan 0.000 0.464 228 L N 3.766 125.213 121.223 0.373 0.000 2.322 228 L HA 0.471 4.806 4.340 -0.009 0.000 0.281 228 L C -1.579 175.388 176.870 0.162 0.000 1.014 228 L CA -2.166 52.753 54.840 0.132 0.000 0.815 228 L CB 2.470 44.585 42.059 0.093 0.000 1.247 228 L HN 0.545 nan 8.230 nan 0.000 0.421 229 P HA -0.193 nan 4.420 nan 0.000 0.217 229 P C 0.428 177.504 177.300 -0.373 0.000 1.148 229 P CA 1.662 64.614 63.100 -0.247 0.000 0.828 229 P CB 0.123 31.444 31.700 -0.632 0.000 0.783 230 Y N -1.347 119.022 120.300 0.115 0.000 2.557 230 Y HA 0.514 5.059 4.550 -0.009 0.000 0.247 230 Y C 1.409 177.364 175.900 0.092 0.000 1.164 230 Y CA -1.186 56.966 58.100 0.087 0.000 1.218 230 Y CB -0.629 37.870 38.460 0.065 0.000 1.210 230 Y HN -0.099 nan 8.280 nan 0.000 0.529 231 A N 0.520 123.466 122.820 0.210 0.000 2.406 231 A HA 0.382 4.697 4.320 -0.009 0.000 0.243 231 A C 1.386 179.069 177.584 0.166 0.000 1.082 231 A CA 0.740 52.892 52.037 0.191 0.000 0.786 231 A CB 0.268 19.387 19.000 0.199 0.000 1.029 231 A HN 0.413 nan 8.150 nan 0.000 0.495 232 T N -2.471 112.178 114.554 0.157 0.000 3.085 232 T HA 0.302 4.647 4.350 -0.009 0.000 0.241 232 T C 0.662 175.456 174.700 0.156 0.000 0.988 232 T CA 0.773 62.948 62.100 0.124 0.000 1.117 232 T CB 0.068 68.989 68.868 0.088 0.000 0.978 232 T HN 1.008 nan 8.240 nan 0.000 0.454 233 S N 0.347 116.161 115.700 0.190 0.000 2.356 233 S HA 0.453 4.918 4.470 -0.009 0.000 0.171 233 S C 0.580 175.316 174.600 0.226 0.000 1.399 233 S CA -0.659 57.666 58.200 0.209 0.000 1.225 233 S CB -0.207 63.136 63.200 0.238 0.000 1.271 233 S HN 0.401 nan 8.310 nan 0.000 0.427 234 L N 2.749 124.099 121.223 0.212 0.000 2.265 234 L HA -0.054 4.281 4.340 -0.009 0.000 0.215 234 L C 2.736 179.733 176.870 0.212 0.000 1.117 234 L CA 1.089 56.059 54.840 0.218 0.000 0.782 234 L CB -0.356 41.835 42.059 0.221 0.000 0.914 234 L HN 0.611 nan 8.230 nan 0.000 0.441 235 R N 1.078 121.701 120.500 0.205 0.000 2.117 235 R HA -0.184 4.151 4.340 -0.009 0.000 0.243 235 R C 2.017 178.497 176.300 0.300 0.000 1.143 235 R CA 1.506 57.742 56.100 0.226 0.000 0.968 235 R CB -0.156 30.270 30.300 0.210 0.000 0.863 235 R HN 0.380 nan 8.270 nan 0.000 0.444 236 L N 1.133 122.541 121.223 0.307 0.000 2.509 236 L HA 0.081 4.416 4.340 -0.009 0.000 0.222 236 L C 1.204 178.297 176.870 0.372 0.000 1.123 236 L CA -0.020 55.028 54.840 0.346 0.000 0.856 236 L CB -0.007 42.263 42.059 0.351 0.000 0.985 236 L HN 0.227 nan 8.230 nan 0.000 0.456 237 S N -1.314 114.568 115.700 0.303 0.000 2.626 237 S HA 0.019 4.484 4.470 -0.009 0.000 0.257 237 S C 0.863 175.540 174.600 0.127 0.000 1.288 237 S CA -0.544 57.795 58.200 0.231 0.000 0.980 237 S CB 0.789 64.104 63.200 0.192 0.000 0.975 237 S HN 0.095 nan 8.310 nan 0.000 0.577 238 D N 0.323 120.726 120.400 0.005 0.000 2.310 238 D HA 0.016 4.651 4.640 -0.009 0.000 0.212 238 D C 1.632 177.815 176.300 -0.194 0.000 0.965 238 D CA 0.703 54.569 54.000 -0.223 0.000 0.879 238 D CB -0.307 40.419 40.800 -0.123 0.000 0.921 238 D HN 0.487 nan 8.370 nan 0.000 0.510 239 L N -0.322 120.893 121.223 -0.012 0.000 2.478 239 L HA 0.100 4.435 4.340 -0.009 0.000 0.223 239 L C 2.152 179.057 176.870 0.058 0.000 1.140 239 L CA 0.699 55.568 54.840 0.047 0.000 0.842 239 L CB -0.062 42.093 42.059 0.161 0.000 0.953 239 L HN -0.024 nan 8.230 nan 0.000 0.452 240 G N -1.152 107.692 108.800 0.074 0.000 3.233 240 G HA2 0.183 4.138 3.960 -0.009 0.000 0.234 240 G HA3 0.183 4.138 3.960 -0.009 0.000 0.234 240 G C -0.013 175.028 174.900 0.235 0.000 1.137 240 G CA 0.126 45.331 45.100 0.174 0.000 0.763 240 G HN 0.388 nan 8.290 nan 0.000 0.549 241 Y N -2.973 117.319 120.300 -0.013 0.000 2.779 241 Y HA 0.509 5.053 4.550 -0.009 0.000 0.340 241 Y C 0.487 176.300 175.900 -0.145 0.000 1.252 241 Y CA -0.336 57.711 58.100 -0.090 0.000 1.072 241 Y CB 0.771 39.135 38.460 -0.160 0.000 1.343 241 Y HN 0.003 nan 8.280 nan 0.000 0.450 242 T N -2.284 112.172 114.554 -0.163 0.000 3.057 242 T HA 0.271 4.616 4.350 -0.009 0.000 0.254 242 T C -0.059 174.475 174.700 -0.277 0.000 0.965 242 T CA 0.215 62.188 62.100 -0.212 0.000 0.978 242 T CB -0.490 68.310 68.868 -0.113 0.000 1.169 242 T HN 0.660 nan 8.240 nan 0.000 0.489 243 N N 1.909 120.392 118.700 -0.362 0.000 2.354 243 N HA 0.511 5.246 4.740 -0.009 0.000 0.246 243 N C -0.094 175.487 175.510 0.118 0.000 1.285 243 N CA -0.540 52.324 53.050 -0.311 0.000 0.925 243 N CB 0.225 38.590 38.487 -0.204 0.000 1.174 243 N HN 0.499 nan 8.380 nan 0.000 0.478 244 K N 0.416 120.941 120.400 0.210 0.000 2.322 244 K HA 0.242 4.557 4.320 -0.009 0.000 0.283 244 K C -0.031 176.736 176.600 0.278 0.000 1.042 244 K CA -0.626 55.799 56.287 0.231 0.000 0.958 244 K CB -0.060 32.572 32.500 0.220 0.000 0.984 244 K HN 0.582 nan 8.250 nan 0.000 0.473 245 S N 1.991 117.866 115.700 0.292 0.000 2.572 245 S HA 0.002 4.467 4.470 -0.009 0.000 0.279 245 S C 1.677 176.440 174.600 0.271 0.000 1.341 245 S CA -0.086 58.329 58.200 0.359 0.000 1.043 245 S CB 1.089 64.492 63.200 0.337 0.000 0.887 245 S HN 0.750 nan 8.310 nan 0.000 0.516 246 Q N 2.109 122.081 119.800 0.286 0.000 2.014 246 Q HA -0.196 4.139 4.340 -0.009 0.000 0.207 246 Q C 2.114 178.229 176.000 0.192 0.000 0.993 246 Q CA 1.817 57.762 55.803 0.237 0.000 0.850 246 Q CB -0.907 28.053 28.738 0.369 0.000 0.916 246 Q HN 0.581 nan 8.270 nan 0.000 0.417 247 S N 1.575 117.432 115.700 0.262 0.000 2.407 247 S HA -0.278 4.187 4.470 -0.009 0.000 0.244 247 S C 1.707 176.388 174.600 0.135 0.000 1.077 247 S CA 2.115 60.430 58.200 0.193 0.000 1.159 247 S CB -0.443 62.918 63.200 0.267 0.000 1.045 247 S HN 0.501 nan 8.310 nan 0.000 0.438 248 N N 0.544 119.337 118.700 0.156 0.000 2.244 248 N HA 0.019 4.754 4.740 -0.009 0.000 0.183 248 N C 1.307 176.871 175.510 0.090 0.000 1.016 248 N CA 0.624 53.746 53.050 0.120 0.000 0.866 248 N CB -0.374 38.193 38.487 0.135 0.000 0.980 248 N HN 0.322 nan 8.380 nan 0.000 0.430 249 L N -0.639 120.640 121.223 0.094 0.000 2.552 249 L HA 0.241 4.576 4.340 -0.009 0.000 0.227 249 L C 1.109 177.992 176.870 0.021 0.000 1.146 249 L CA 0.919 55.797 54.840 0.063 0.000 0.858 249 L CB -0.482 41.623 42.059 0.076 0.000 0.969 249 L HN 0.312 nan 8.230 nan 0.000 0.451 250 G N -0.667 108.139 108.800 0.011 0.000 2.179 250 G HA2 -0.228 3.727 3.960 -0.009 0.000 0.220 250 G HA3 -0.228 3.727 3.960 -0.009 0.000 0.220 250 G C 0.380 175.233 174.900 -0.079 0.000 0.990 250 G CA 0.079 45.164 45.100 -0.025 0.000 0.646 250 G HN 0.283 nan 8.290 nan 0.000 0.517 251 I N 2.571 123.079 120.570 -0.104 0.000 2.395 251 I HA 0.460 4.625 4.170 -0.009 0.000 0.289 251 I C 1.167 177.061 176.117 -0.373 0.000 1.023 251 I CA 0.384 61.548 61.300 -0.228 0.000 1.350 251 I CB 1.294 39.161 38.000 -0.222 0.000 1.409 251 I HN 0.314 nan 8.210 nan 0.000 0.507 252 T N 1.974 116.247 114.554 -0.469 0.000 2.927 252 T HA 0.572 4.917 4.350 -0.009 0.000 0.286 252 T C -0.373 173.824 174.700 -0.839 0.000 1.040 252 T CA -0.537 61.250 62.100 -0.521 0.000 1.010 252 T CB 1.540 70.267 68.868 -0.236 0.000 1.177 252 T HN 0.250 nan 8.240 nan 0.000 0.546 253 F N 0.864 120.723 119.950 -0.153 0.000 2.688 253 F HA 0.444 4.966 4.527 -0.008 0.000 0.376 253 F C 0.994 176.518 175.800 -0.461 0.000 1.428 253 F CA -0.984 56.828 58.000 -0.314 0.000 1.156 253 F CB 0.050 39.075 39.000 0.042 0.000 1.141 253 F HN 0.424 nan 8.300 nan 0.000 0.521 254 N N 0.197 118.652 118.700 -0.409 0.000 2.407 254 N HA 0.060 4.795 4.740 -0.009 0.000 0.182 254 N C -0.378 174.926 175.510 -0.343 0.000 1.079 254 N CA 0.412 53.307 53.050 -0.259 0.000 0.882 254 N CB 0.831 39.236 38.487 -0.136 0.000 1.106 254 N HN 0.376 nan 8.380 nan 0.000 0.461 255 D N -0.777 119.304 120.400 -0.532 0.000 2.886 255 D HA 0.147 4.782 4.640 -0.009 0.000 0.216 255 D C 0.377 176.543 176.300 -0.223 0.000 1.256 255 D CA -0.571 53.272 54.000 -0.263 0.000 0.844 255 D CB 1.224 41.971 40.800 -0.088 0.000 1.669 255 D HN -0.268 nan 8.370 nan 0.000 0.513 256 L N 3.943 125.265 121.223 0.165 0.000 2.017 256 L HA -0.021 4.313 4.340 -0.009 0.000 0.208 256 L C 1.564 178.611 176.870 0.295 0.000 1.073 256 L CA 1.849 56.953 54.840 0.441 0.000 0.745 256 L CB -0.978 41.335 42.059 0.423 0.000 0.894 256 L HN 0.751 nan 8.230 nan 0.000 0.432 257 Y N 0.268 120.631 120.300 0.105 0.000 2.224 257 Y HA -0.249 4.296 4.550 -0.008 0.000 0.289 257 Y C 2.643 178.556 175.900 0.022 0.000 1.146 257 Y CA 2.099 60.235 58.100 0.059 0.000 1.182 257 Y CB -0.031 38.444 38.460 0.025 0.000 0.983 257 Y HN 0.384 nan 8.280 nan 0.000 0.524 258 E N -1.269 119.044 120.200 0.188 0.000 2.051 258 E HA -0.292 4.052 4.350 -0.009 0.000 0.192 258 E C 1.997 178.579 176.600 -0.030 0.000 0.991 258 E CA 1.425 57.862 56.400 0.060 0.000 0.799 258 E CB -0.457 29.230 29.700 -0.021 0.000 0.748 258 E HN 0.630 nan 8.360 nan 0.000 0.449 259 Y N 0.569 120.781 120.300 -0.147 0.000 2.114 259 Y HA -0.249 4.296 4.550 -0.009 0.000 0.284 259 Y C 2.046 177.891 175.900 -0.091 0.000 1.143 259 Y CA 1.584 59.587 58.100 -0.161 0.000 1.135 259 Y CB -0.460 37.967 38.460 -0.054 0.000 0.980 259 Y HN -0.134 nan 8.280 nan 0.000 0.499 260 V N 0.883 120.768 119.914 -0.047 0.000 2.332 260 V HA -0.358 3.757 4.120 -0.009 0.000 0.248 260 V C 2.718 178.646 176.094 -0.276 0.000 1.055 260 V CA 1.900 64.081 62.300 -0.198 0.000 1.038 260 V CB -1.682 30.058 31.823 -0.139 0.000 0.651 260 V HN 0.615 nan 8.190 nan 0.000 0.450 261 A N 0.469 123.138 122.820 -0.251 0.000 1.902 261 A HA -0.089 4.226 4.320 -0.009 0.000 0.217 261 A C 2.429 179.917 177.584 -0.159 0.000 1.181 261 A CA 1.940 53.868 52.037 -0.182 0.000 0.623 261 A CB -1.195 17.766 19.000 -0.065 0.000 0.818 261 A HN 0.530 nan 8.150 nan 0.000 0.443 262 G N -0.240 108.443 108.800 -0.195 0.000 2.418 262 G HA2 -0.130 3.825 3.960 -0.009 0.000 0.217 262 G HA3 -0.130 3.825 3.960 -0.009 0.000 0.217 262 G C 1.474 176.250 174.900 -0.207 0.000 1.158 262 G CA 1.221 46.206 45.100 -0.191 0.000 0.771 262 G HN 0.453 nan 8.290 nan 0.000 0.545 263 L N 0.809 121.841 121.223 -0.318 0.000 1.994 263 L HA 0.069 4.404 4.340 -0.009 0.000 0.208 263 L C 2.677 179.458 176.870 -0.149 0.000 1.071 263 L CA 1.967 56.649 54.840 -0.263 0.000 0.745 263 L CB -0.759 41.061 42.059 -0.399 0.000 0.892 263 L HN 0.125 nan 8.230 nan 0.000 0.431 264 K N -0.940 119.369 120.400 -0.152 0.000 2.152 264 K HA -0.253 4.062 4.320 -0.009 0.000 0.206 264 K C 2.137 178.697 176.600 -0.067 0.000 1.048 264 K CA 1.573 57.801 56.287 -0.097 0.000 0.933 264 K CB -0.140 32.294 32.500 -0.109 0.000 0.721 264 K HN 0.344 nan 8.250 nan 0.000 0.447 265 Q N 0.754 120.509 119.800 -0.075 0.000 2.119 265 Q HA -0.051 4.284 4.340 -0.009 0.000 0.201 265 Q C 1.810 177.795 176.000 -0.024 0.000 0.972 265 Q CA 1.656 57.432 55.803 -0.045 0.000 0.847 265 Q CB -0.178 28.531 28.738 -0.048 0.000 0.903 265 Q HN 0.300 nan 8.270 nan 0.000 0.433 266 A N 0.250 123.055 122.820 -0.026 0.000 1.933 266 A HA -0.113 4.202 4.320 -0.009 0.000 0.218 266 A C 2.002 179.609 177.584 0.038 0.000 1.175 266 A CA 1.248 53.292 52.037 0.012 0.000 0.628 266 A CB -0.657 18.351 19.000 0.014 0.000 0.814 266 A HN 0.471 nan 8.150 nan 0.000 0.444 267 I N -0.537 120.046 120.570 0.022 0.000 2.756 267 I HA -0.175 3.989 4.170 -0.009 0.000 0.262 267 I C 2.338 178.476 176.117 0.035 0.000 1.225 267 I CA 1.801 63.124 61.300 0.038 0.000 1.472 267 I CB -0.264 37.748 38.000 0.019 0.000 1.094 267 I HN 0.509 nan 8.210 nan 0.000 0.454 268 K N 0.675 121.085 120.400 0.018 0.000 2.360 268 K HA 0.062 4.377 4.320 -0.009 0.000 0.196 268 K C 0.218 176.829 176.600 0.019 0.000 1.049 268 K CA 0.174 56.468 56.287 0.013 0.000 1.049 268 K CB 0.424 32.921 32.500 -0.005 0.000 0.881 268 K HN 0.011 nan 8.250 nan 0.000 0.542 269 T N 4.788 119.358 114.554 0.026 0.000 2.737 269 T HA 0.246 4.591 4.350 -0.009 0.000 0.296 269 T C -2.633 172.090 174.700 0.040 0.000 0.922 269 T CA -1.428 60.687 62.100 0.025 0.000 1.079 269 T CB 1.345 70.226 68.868 0.022 0.000 0.892 269 T HN 0.145 nan 8.240 nan 0.000 0.514 270 P HA 0.253 nan 4.420 nan 0.000 0.272 270 P C -0.588 176.722 177.300 0.017 0.000 1.230 270 P CA -0.481 62.640 63.100 0.035 0.000 0.788 270 P CB 0.592 32.304 31.700 0.021 0.000 0.949 271 S N 0.142 115.852 115.700 0.016 0.000 2.519 271 S HA 0.181 4.645 4.470 -0.009 0.000 0.309 271 S C 0.870 175.416 174.600 -0.091 0.000 1.100 271 S CA -0.559 57.594 58.200 -0.080 0.000 1.059 271 S CB 0.757 63.850 63.200 -0.178 0.000 1.008 271 S HN 0.522 nan 8.310 nan 0.000 0.478 272 E N 3.154 123.289 120.200 -0.109 0.000 2.072 272 E HA -0.128 4.217 4.350 -0.009 0.000 0.190 272 E C 1.520 178.055 176.600 -0.109 0.000 0.982 272 E CA 0.988 57.342 56.400 -0.078 0.000 0.803 272 E CB -0.185 29.480 29.700 -0.058 0.000 0.755 272 E HN 0.894 nan 8.360 nan 0.000 0.453 273 E N -0.481 119.593 120.200 -0.209 0.000 2.113 273 E HA -0.258 4.087 4.350 -0.009 0.000 0.210 273 E C 1.678 178.195 176.600 -0.140 0.000 1.040 273 E CA 1.943 58.190 56.400 -0.254 0.000 0.847 273 E CB -0.159 29.269 29.700 -0.453 0.000 0.755 273 E HN 0.415 nan 8.360 nan 0.000 0.459 274 Y N -0.787 119.497 120.300 -0.028 0.000 2.519 274 Y HA 0.198 4.743 4.550 -0.008 0.000 0.287 274 Y C 2.046 177.932 175.900 -0.023 0.000 1.128 274 Y CA 0.413 58.490 58.100 -0.039 0.000 1.282 274 Y CB -0.743 37.691 38.460 -0.044 0.000 1.027 274 Y HN 0.119 nan 8.280 nan 0.000 0.551 275 A N 0.777 123.653 122.820 0.094 0.000 1.930 275 A HA -0.177 4.137 4.320 -0.009 0.000 0.217 275 A C 2.246 179.855 177.584 0.041 0.000 1.175 275 A CA 1.391 53.462 52.037 0.057 0.000 0.627 275 A CB -0.466 18.552 19.000 0.029 0.000 0.815 275 A HN 0.345 nan 8.150 nan 0.000 0.443 276 K N -0.353 120.064 120.400 0.028 0.000 2.113 276 K HA -0.163 4.152 4.320 -0.009 0.000 0.208 276 K C 1.710 178.328 176.600 0.030 0.000 1.047 276 K CA 1.654 57.953 56.287 0.021 0.000 0.928 276 K CB -0.477 32.027 32.500 0.007 0.000 0.716 276 K HN 0.583 nan 8.250 nan 0.000 0.446 277 I N 0.396 120.997 120.570 0.051 0.000 2.286 277 I HA -0.161 4.004 4.170 -0.009 0.000 0.248 277 I C 1.109 177.241 176.117 0.026 0.000 1.115 277 I CA 0.857 62.179 61.300 0.036 0.000 1.392 277 I CB -0.601 37.421 38.000 0.037 0.000 1.065 277 I HN 0.344 nan 8.210 nan 0.000 0.418 278 G N 0.261 109.082 108.800 0.035 0.000 2.690 278 G HA2 -0.194 3.761 3.960 -0.009 0.000 0.686 278 G HA3 -0.194 3.761 3.960 -0.009 0.000 0.686 278 G C 0.057 174.975 174.900 0.030 0.000 1.277 278 G CA -0.436 44.681 45.100 0.029 0.000 0.799 278 G HN 0.167 nan 8.290 nan 0.000 0.613 279 I N 0.503 121.092 120.570 0.032 0.000 2.867 279 I HA 0.187 4.352 4.170 -0.009 0.000 0.265 279 I C 1.349 177.488 176.117 0.037 0.000 1.162 279 I CA 0.910 62.231 61.300 0.036 0.000 1.471 279 I CB 0.055 38.079 38.000 0.039 0.000 1.123 279 I HN 0.526 nan 8.210 nan 0.000 0.440 280 E N 0.602 120.822 120.200 0.033 0.000 2.410 280 E HA 0.487 4.832 4.350 -0.009 0.000 0.269 280 E C -0.821 175.794 176.600 0.026 0.000 0.937 280 E CA -0.789 55.632 56.400 0.035 0.000 0.793 280 E CB 2.849 32.571 29.700 0.038 0.000 1.314 280 E HN -0.140 nan 8.360 nan 0.000 0.447 281 K N 1.742 122.157 120.400 0.024 0.000 2.690 281 K HA 0.104 4.419 4.320 -0.009 0.000 0.305 281 K C -1.761 174.849 176.600 0.016 0.000 1.200 281 K CA -0.117 56.181 56.287 0.017 0.000 1.071 281 K CB 0.289 32.797 32.500 0.012 0.000 1.366 281 K HN 0.492 nan 8.250 nan 0.000 0.513 282 D N 2.740 123.150 120.400 0.017 0.000 2.988 282 D HA -0.128 4.507 4.640 -0.009 0.000 0.221 282 D C 0.597 176.909 176.300 0.020 0.000 1.122 282 D CA 1.773 55.782 54.000 0.015 0.000 0.821 282 D CB -1.388 39.419 40.800 0.011 0.000 1.098 282 D HN 1.062 nan 8.370 nan 0.000 0.433 283 G N 0.117 108.932 108.800 0.026 0.000 2.155 283 G HA2 -0.382 3.573 3.960 -0.009 0.000 0.257 283 G HA3 -0.382 3.573 3.960 -0.009 0.000 0.257 283 G C 0.243 175.168 174.900 0.042 0.000 0.983 283 G CA 0.804 45.924 45.100 0.034 0.000 0.676 283 G HN 0.578 nan 8.290 nan 0.000 0.528 284 K N 0.224 120.646 120.400 0.036 0.000 2.293 284 K HA 0.512 4.827 4.320 -0.009 0.000 0.267 284 K C 0.534 177.163 176.600 0.049 0.000 1.010 284 K CA -1.040 55.272 56.287 0.041 0.000 0.875 284 K CB 0.691 33.205 32.500 0.023 0.000 1.106 284 K HN 0.166 nan 8.250 nan 0.000 0.450 285 R N 4.127 124.673 120.500 0.076 0.000 2.522 285 R HA 0.025 4.360 4.340 -0.009 0.000 0.284 285 R C 0.519 176.855 176.300 0.060 0.000 1.032 285 R CA 0.485 56.637 56.100 0.086 0.000 1.049 285 R CB 0.294 30.685 30.300 0.151 0.000 0.956 285 R HN 0.753 nan 8.270 nan 0.000 0.422 286 L N 2.537 123.784 121.223 0.041 0.000 2.609 286 L HA 0.250 4.585 4.340 -0.009 0.000 0.230 286 L C 0.311 177.180 176.870 -0.001 0.000 1.087 286 L CA 0.258 55.106 54.840 0.014 0.000 0.874 286 L CB 0.077 42.139 42.059 0.004 0.000 1.114 286 L HN 0.662 nan 8.230 nan 0.000 0.488 287 Q N -1.556 118.254 119.800 0.017 0.000 2.630 287 Q HA 0.311 4.646 4.340 -0.009 0.000 0.295 287 Q C 0.340 176.367 176.000 0.044 0.000 0.944 287 Q CA -0.623 55.182 55.803 0.002 0.000 0.766 287 Q CB 2.468 31.196 28.738 -0.018 0.000 1.471 287 Q HN -0.085 nan 8.270 nan 0.000 0.416 288 I N 0.342 120.939 120.570 0.045 0.000 2.286 288 I HA -0.161 4.004 4.170 -0.009 0.000 0.245 288 I C 0.502 176.672 176.117 0.088 0.000 1.104 288 I CA 1.371 62.717 61.300 0.077 0.000 1.397 288 I CB -0.060 37.970 38.000 0.051 0.000 1.072 288 I HN 0.684 nan 8.210 nan 0.000 0.417 289 N N -1.736 117.008 118.700 0.074 0.000 3.364 289 N HA 0.113 4.848 4.740 -0.009 0.000 0.294 289 N C -0.355 175.200 175.510 0.074 0.000 1.562 289 N CA -0.203 52.890 53.050 0.072 0.000 0.862 289 N CB 0.700 39.235 38.487 0.080 0.000 1.691 289 N HN -0.156 nan 8.380 nan 0.000 0.572 290 S N -1.913 113.842 115.700 0.091 0.000 2.651 290 S HA 0.381 4.846 4.470 -0.009 0.000 0.246 290 S C -0.497 174.211 174.600 0.180 0.000 1.039 290 S CA -0.731 57.552 58.200 0.138 0.000 1.013 290 S CB -1.033 62.237 63.200 0.116 0.000 0.861 290 S HN 0.468 nan 8.310 nan 0.000 0.485 291 N N 1.150 119.944 118.700 0.157 0.000 2.408 291 N HA 0.295 5.030 4.740 -0.009 0.000 0.260 291 N C 1.481 177.146 175.510 0.260 0.000 1.242 291 N CA -0.577 52.569 53.050 0.161 0.000 0.959 291 N CB 0.617 39.170 38.487 0.110 0.000 1.201 291 N HN -0.019 nan 8.380 nan 0.000 0.511 292 V N 0.054 120.098 119.914 0.217 0.000 2.332 292 V HA -0.111 4.003 4.120 -0.009 0.000 0.248 292 V C 0.930 177.216 176.094 0.319 0.000 1.055 292 V CA 1.449 63.922 62.300 0.289 0.000 1.038 292 V CB -0.352 31.568 31.823 0.161 0.000 0.651 292 V HN 0.403 nan 8.190 nan 0.000 0.450 293 L N -0.282 121.068 121.223 0.213 0.000 2.349 293 L HA 0.323 4.658 4.340 -0.009 0.000 0.278 293 L C 0.922 177.892 176.870 0.167 0.000 0.996 293 L CA -0.269 54.691 54.840 0.199 0.000 0.825 293 L CB 1.860 44.011 42.059 0.153 0.000 1.243 293 L HN 0.084 nan 8.230 nan 0.000 0.412 294 Q N 3.111 123.023 119.800 0.187 0.000 2.084 294 Q HA -0.032 4.303 4.340 -0.009 0.000 0.202 294 Q C 0.261 176.343 176.000 0.137 0.000 0.978 294 Q CA 1.449 57.352 55.803 0.168 0.000 0.844 294 Q CB 0.211 29.086 28.738 0.227 0.000 0.898 294 Q HN 0.679 nan 8.270 nan 0.000 0.426 295 I N -5.368 115.267 120.570 0.109 0.000 3.279 295 I HA 0.232 4.397 4.170 -0.009 0.000 0.315 295 I C 0.029 176.168 176.117 0.036 0.000 1.225 295 I CA -0.955 60.364 61.300 0.031 0.000 0.947 295 I CB 1.620 39.558 38.000 -0.103 0.000 1.293 295 I HN -0.214 nan 8.210 nan 0.000 0.468 296 E N 0.768 120.978 120.200 0.016 0.000 2.204 296 E HA -0.125 4.220 4.350 -0.009 0.000 0.194 296 E C 0.949 177.579 176.600 0.050 0.000 0.989 296 E CA 1.220 57.638 56.400 0.030 0.000 0.824 296 E CB -0.180 29.528 29.700 0.014 0.000 0.756 296 E HN 0.545 nan 8.360 nan 0.000 0.477 297 N N 1.164 119.880 118.700 0.027 0.000 2.453 297 N HA -0.147 4.587 4.740 -0.009 0.000 0.183 297 N C 1.432 177.045 175.510 0.172 0.000 1.041 297 N CA 0.619 53.712 53.050 0.072 0.000 0.900 297 N CB -0.000 38.511 38.487 0.041 0.000 0.961 297 N HN 0.322 nan 8.380 nan 0.000 0.443 298 E N 0.120 120.454 120.200 0.225 0.000 2.347 298 E HA -0.096 4.249 4.350 -0.009 0.000 0.196 298 E C 0.033 176.763 176.600 0.216 0.000 1.008 298 E CA -0.100 56.489 56.400 0.314 0.000 0.852 298 E CB 0.058 29.996 29.700 0.397 0.000 0.783 298 E HN 0.052 nan 8.360 nan 0.000 0.505 299 L N 2.172 123.493 121.223 0.164 0.000 2.500 299 L HA 0.024 4.359 4.340 -0.009 0.000 0.272 299 L C -0.773 176.175 176.870 0.129 0.000 1.149 299 L CA 0.150 55.081 54.840 0.151 0.000 0.897 299 L CB -0.140 41.989 42.059 0.116 0.000 1.178 299 L HN 0.068 nan 8.230 nan 0.000 0.473 300 Y N 5.411 125.740 120.300 0.049 0.000 2.544 300 Y HA 0.429 4.973 4.550 -0.009 0.000 0.330 300 Y C -0.025 175.871 175.900 -0.007 0.000 1.136 300 Y CA 0.346 58.428 58.100 -0.029 0.000 1.417 300 Y CB 0.359 38.766 38.460 -0.088 0.000 1.229 300 Y HN 0.772 nan 8.280 nan 0.000 0.532 301 A N 8.204 130.553 122.820 -0.785 0.000 2.442 301 A HA 0.451 4.766 4.320 -0.009 0.000 0.284 301 A C -2.426 174.755 177.584 -0.672 0.000 1.058 301 A CA -1.428 50.325 52.037 -0.473 0.000 0.738 301 A CB 1.229 20.141 19.000 -0.146 0.000 1.242 301 A HN 0.554 nan 8.150 nan 0.000 0.421 302 P HA 0.037 nan 4.420 nan 0.000 0.222 302 P C 0.224 177.277 177.300 -0.412 0.000 1.147 302 P CA 1.038 63.888 63.100 -0.417 0.000 0.790 302 P CB 0.307 31.792 31.700 -0.359 0.000 0.780 303 I N -2.012 118.290 120.570 -0.445 0.000 2.722 303 I HA 0.432 4.596 4.170 -0.009 0.000 0.292 303 I C -1.297 174.636 176.117 -0.307 0.000 1.267 303 I CA -1.190 59.805 61.300 -0.509 0.000 1.036 303 I CB 2.470 39.935 38.000 -0.891 0.000 1.281 303 I HN -0.372 nan 8.210 nan 0.000 0.423 304 R N 8.035 128.372 120.500 -0.272 0.000 2.575 304 R HA 0.616 4.951 4.340 -0.009 0.000 0.293 304 R C -2.862 173.277 176.300 -0.270 0.000 0.983 304 R CA -1.805 54.186 56.100 -0.183 0.000 0.887 304 R CB 2.450 32.654 30.300 -0.161 0.000 1.184 304 R HN 0.290 nan 8.270 nan 0.000 0.445 305 P HA 0.229 nan 4.420 nan 0.000 0.279 305 P C -1.407 175.639 177.300 -0.424 0.000 1.239 305 P CA -0.282 62.557 63.100 -0.435 0.000 0.789 305 P CB 1.233 32.599 31.700 -0.556 0.000 0.933 306 K N 2.274 122.296 120.400 -0.631 0.000 2.477 306 K HA 0.629 4.943 4.320 -0.009 0.000 0.255 306 K C -0.490 175.771 176.600 -0.565 0.000 0.952 306 K CA -0.865 55.014 56.287 -0.680 0.000 0.826 306 K CB 3.223 35.018 32.500 -1.174 0.000 1.331 306 K HN 0.454 nan 8.250 nan 0.000 0.437 307 R N 1.069 121.403 120.500 -0.276 0.000 2.564 307 R HA 0.235 4.569 4.340 -0.009 0.000 0.284 307 R C -1.021 175.303 176.300 0.039 0.000 1.031 307 R CA -0.595 55.462 56.100 -0.073 0.000 0.904 307 R CB 1.562 31.831 30.300 -0.053 0.000 1.199 307 R HN 0.371 nan 8.270 nan 0.000 0.443 308 V N 3.999 124.011 119.914 0.163 0.000 2.681 308 V HA -0.027 4.088 4.120 -0.009 0.000 0.306 308 V C 0.722 176.849 176.094 0.056 0.000 1.077 308 V CA 0.760 63.132 62.300 0.121 0.000 1.224 308 V CB 0.542 32.424 31.823 0.098 0.000 0.879 308 V HN 0.940 nan 8.190 nan 0.000 0.494 309 T N 4.500 119.080 114.554 0.043 0.000 2.904 309 T HA 0.569 4.914 4.350 -0.009 0.000 0.290 309 T C -0.037 174.675 174.700 0.020 0.000 1.018 309 T CA -0.817 61.297 62.100 0.024 0.000 1.075 309 T CB 1.086 69.966 68.868 0.019 0.000 0.986 309 T HN 0.608 nan 8.240 nan 0.000 0.523 310 R N 0.491 120.999 120.500 0.013 0.000 2.607 310 R HA 0.631 4.966 4.340 -0.009 0.000 0.261 310 R C 0.773 177.078 176.300 0.009 0.000 1.051 310 R CA -0.521 55.585 56.100 0.010 0.000 1.110 310 R CB 0.525 30.830 30.300 0.008 0.000 1.158 310 R HN 0.929 nan 8.270 nan 0.000 0.543 311 S N 0.064 115.769 115.700 0.009 0.000 2.533 311 S HA 0.378 4.843 4.470 -0.009 0.000 0.282 311 S C 1.170 175.777 174.600 0.012 0.000 1.304 311 S CA 0.514 58.720 58.200 0.011 0.000 1.063 311 S CB 0.010 63.217 63.200 0.010 0.000 0.881 311 S HN 0.758 nan 8.310 nan 0.000 0.493 312 G N 1.522 110.332 108.800 0.016 0.000 2.317 312 G HA2 -0.199 3.756 3.960 -0.009 0.000 0.227 312 G HA3 -0.199 3.756 3.960 -0.009 0.000 0.227 312 G C 0.182 175.084 174.900 0.004 0.000 1.042 312 G CA 0.215 45.323 45.100 0.015 0.000 0.623 312 G HN 0.827 nan 8.290 nan 0.000 0.509 313 E N 2.064 122.266 120.200 0.003 0.000 2.376 313 E HA 0.459 4.804 4.350 -0.009 0.000 0.266 313 E C 1.096 177.696 176.600 0.001 0.000 1.009 313 E CA 0.380 56.780 56.400 -0.001 0.000 0.902 313 E CB 0.514 30.215 29.700 0.002 0.000 0.972 313 E HN 0.580 nan 8.360 nan 0.000 0.439 314 S N 3.484 119.181 115.700 -0.005 0.000 2.614 314 S HA 0.170 4.635 4.470 -0.009 0.000 0.265 314 S C -1.866 172.734 174.600 0.000 0.000 1.303 314 S CA -1.236 56.963 58.200 -0.002 0.000 1.000 314 S CB 1.217 64.412 63.200 -0.008 0.000 0.935 314 S HN 0.302 nan 8.310 nan 0.000 0.551 315 P HA -0.139 nan 4.420 nan 0.000 0.216 315 P C 1.795 179.101 177.300 0.011 0.000 1.153 315 P CA 1.944 65.047 63.100 0.006 0.000 0.858 315 P CB -0.199 31.509 31.700 0.012 0.000 0.789 316 S N -1.746 113.961 115.700 0.011 0.000 2.414 316 S HA -0.113 4.352 4.470 -0.009 0.000 0.227 316 S C 1.693 176.286 174.600 -0.011 0.000 1.022 316 S CA 1.016 59.224 58.200 0.014 0.000 0.958 316 S CB -1.216 61.971 63.200 -0.022 0.000 0.797 316 S HN 0.006 nan 8.310 nan 0.000 0.493 317 D N 2.771 123.159 120.400 -0.020 0.000 2.104 317 D HA -0.025 4.610 4.640 -0.009 0.000 0.194 317 D C 2.253 178.547 176.300 -0.011 0.000 0.994 317 D CA 1.692 55.678 54.000 -0.022 0.000 0.830 317 D CB -0.714 40.075 40.800 -0.019 0.000 0.959 317 D HN 0.561 nan 8.370 nan 0.000 0.452 318 A N 0.287 123.104 122.820 -0.006 0.000 1.930 318 A HA -0.090 4.225 4.320 -0.009 0.000 0.217 318 A C 2.397 179.977 177.584 -0.007 0.000 1.175 318 A CA 0.781 52.815 52.037 -0.004 0.000 0.627 318 A CB -0.657 18.341 19.000 -0.002 0.000 0.815 318 A HN 0.213 nan 8.150 nan 0.000 0.443 319 L N -0.806 120.414 121.223 -0.005 0.000 2.056 319 L HA -0.139 4.196 4.340 -0.009 0.000 0.207 319 L C 2.598 179.477 176.870 0.016 0.000 1.078 319 L CA 0.903 55.742 54.840 -0.002 0.000 0.749 319 L CB -0.391 41.690 42.059 0.036 0.000 0.901 319 L HN 0.392 nan 8.230 nan 0.000 0.433 320 L N -0.670 120.559 121.223 0.009 0.000 2.027 320 L HA -0.225 4.110 4.340 -0.009 0.000 0.206 320 L C 2.917 179.802 176.870 0.024 0.000 1.074 320 L CA 1.229 56.073 54.840 0.007 0.000 0.745 320 L CB -0.411 41.622 42.059 -0.043 0.000 0.898 320 L HN 0.294 nan 8.230 nan 0.000 0.433 321 R N -0.242 120.265 120.500 0.011 0.000 2.082 321 R HA -0.155 4.180 4.340 -0.009 0.000 0.234 321 R C 1.719 178.027 176.300 0.013 0.000 1.136 321 R CA 1.850 57.958 56.100 0.013 0.000 0.935 321 R CB -0.338 29.965 30.300 0.006 0.000 0.842 321 R HN 0.403 nan 8.270 nan 0.000 0.430 322 G N -1.273 107.530 108.800 0.005 0.000 3.192 322 G HA2 0.364 4.319 3.960 -0.009 0.000 0.239 322 G HA3 0.364 4.319 3.960 -0.009 0.000 0.239 322 G C 0.202 175.096 174.900 -0.011 0.000 1.084 322 G CA 0.382 45.482 45.100 -0.000 0.000 0.784 322 G HN 0.747 nan 8.290 nan 0.000 0.540 323 G N 0.235 109.029 108.800 -0.009 0.000 2.782 323 G HA2 -0.206 3.749 3.960 -0.009 0.000 0.228 323 G HA3 -0.206 3.749 3.960 -0.009 0.000 0.228 323 G C -0.098 174.761 174.900 -0.068 0.000 1.372 323 G CA -0.422 44.663 45.100 -0.025 0.000 0.862 323 G HN 0.585 nan 8.290 nan 0.000 0.547 324 I N 0.955 121.457 120.570 -0.113 0.000 2.533 324 I HA 0.199 4.364 4.170 -0.009 0.000 0.284 324 I C 1.463 177.518 176.117 -0.104 0.000 1.109 324 I CA 0.378 61.568 61.300 -0.184 0.000 1.412 324 I CB 1.350 39.182 38.000 -0.280 0.000 1.396 324 I HN 0.855 nan 8.210 nan 0.000 0.543 325 E N 6.484 126.588 120.200 -0.161 0.000 2.162 325 E HA -0.013 4.331 4.350 -0.009 0.000 0.193 325 E C -0.634 175.924 176.600 -0.070 0.000 0.953 325 E CA 0.419 56.809 56.400 -0.016 0.000 0.849 325 E CB 0.586 30.344 29.700 0.097 0.000 0.810 325 E HN 0.650 nan 8.360 nan 0.000 0.470 326 Y N -0.932 119.080 120.300 -0.479 0.000 2.689 326 Y HA 0.445 4.991 4.550 -0.008 0.000 0.333 326 Y C -1.273 174.278 175.900 -0.582 0.000 1.208 326 Y CA -1.797 55.939 58.100 -0.606 0.000 1.055 326 Y CB 0.570 38.848 38.460 -0.302 0.000 1.304 326 Y HN -0.070 nan 8.280 nan 0.000 0.455 327 I N -0.528 119.826 120.570 -0.360 0.000 2.603 327 I HA 0.664 4.829 4.170 -0.009 0.000 0.300 327 I C -0.774 175.302 176.117 -0.068 0.000 1.017 327 I CA -0.988 60.132 61.300 -0.301 0.000 1.098 327 I CB 2.213 40.103 38.000 -0.183 0.000 1.279 327 I HN 0.784 nan 8.210 nan 0.000 0.437 328 E N 4.635 124.738 120.200 -0.161 0.000 2.092 328 E HA 0.456 4.801 4.350 -0.009 0.000 0.271 328 E C -1.503 175.020 176.600 -0.128 0.000 0.919 328 E CA -0.770 55.589 56.400 -0.069 0.000 0.760 328 E CB 1.691 31.326 29.700 -0.109 0.000 1.106 328 E HN 0.639 nan 8.360 nan 0.000 0.408 329 V N 5.879 125.794 119.914 0.001 0.000 2.461 329 V HA 0.224 4.339 4.120 -0.009 0.000 0.275 329 V C 0.842 176.953 176.094 0.028 0.000 1.047 329 V CA -0.075 62.214 62.300 -0.019 0.000 0.955 329 V CB 1.117 33.068 31.823 0.213 0.000 0.988 329 V HN 0.747 nan 8.190 nan 0.000 0.471 330 R N 1.973 122.427 120.500 -0.076 0.000 2.508 330 R HA 0.191 4.526 4.340 -0.009 0.000 0.300 330 R C 1.503 177.889 176.300 0.144 0.000 0.970 330 R CA -0.050 56.011 56.100 -0.065 0.000 1.102 330 R CB 0.506 30.552 30.300 -0.424 0.000 1.246 330 R HN 0.599 nan 8.270 nan 0.000 0.539 331 S N 0.706 116.539 115.700 0.222 0.000 2.593 331 S HA 0.198 4.663 4.470 -0.009 0.000 0.217 331 S C 0.547 175.336 174.600 0.314 0.000 0.966 331 S CA 0.077 58.460 58.200 0.305 0.000 0.914 331 S CB 0.160 63.656 63.200 0.494 0.000 0.776 331 S HN 0.216 nan 8.310 nan 0.000 0.523 332 L N 2.780 124.176 121.223 0.289 0.000 2.361 332 L HA 0.175 4.510 4.340 -0.009 0.000 0.278 332 L C -0.092 176.912 176.870 0.224 0.000 1.113 332 L CA -0.494 54.494 54.840 0.246 0.000 0.849 332 L CB 0.419 42.595 42.059 0.196 0.000 1.155 332 L HN 0.066 nan 8.230 nan 0.000 0.452 333 D N 2.985 123.517 120.400 0.220 0.000 2.361 333 D HA 0.138 4.773 4.640 -0.009 0.000 0.239 333 D C 0.426 176.816 176.300 0.150 0.000 1.200 333 D CA -0.243 53.870 54.000 0.188 0.000 0.915 333 D CB 0.801 41.715 40.800 0.191 0.000 1.170 333 D HN 0.123 nan 8.370 nan 0.000 0.444 334 I N 1.927 122.561 120.570 0.107 0.000 2.752 334 I HA -0.127 4.038 4.170 -0.009 0.000 0.289 334 I C 0.947 177.053 176.117 -0.017 0.000 1.197 334 I CA 0.132 61.459 61.300 0.046 0.000 1.432 334 I CB -0.803 37.212 38.000 0.025 0.000 1.359 334 I HN 0.243 nan 8.210 nan 0.000 0.571 335 N N 10.206 128.877 118.700 -0.048 0.000 2.399 335 N HA 0.119 4.854 4.740 -0.009 0.000 0.259 335 N C -1.676 173.552 175.510 -0.470 0.000 1.160 335 N CA -1.770 51.177 53.050 -0.171 0.000 0.946 335 N CB 1.024 39.486 38.487 -0.042 0.000 1.156 335 N HN 0.297 nan 8.380 nan 0.000 0.489 336 P HA -0.006 nan 4.420 nan 0.000 0.233 336 P C 0.131 176.692 177.300 -1.231 0.000 1.167 336 P CA 0.764 63.245 63.100 -1.031 0.000 0.770 336 P CB -0.042 30.937 31.700 -1.202 0.000 0.837 337 F N -0.583 119.020 119.950 -0.579 0.000 2.641 337 F HA 0.309 4.830 4.527 -0.010 0.000 0.302 337 F C 1.099 176.687 175.800 -0.353 0.000 1.098 337 F CA -0.393 57.327 58.000 -0.466 0.000 1.318 337 F CB -0.211 38.511 39.000 -0.463 0.000 1.035 337 F HN -0.168 nan 8.300 nan 0.000 0.551 338 S N 0.888 116.358 115.700 -0.385 0.000 2.557 338 S HA 0.407 4.872 4.470 -0.009 0.000 0.291 338 S C -1.913 172.140 174.600 -0.910 0.000 1.116 338 S CA -1.567 56.338 58.200 -0.491 0.000 0.992 338 S CB 1.721 64.739 63.200 -0.304 0.000 1.028 338 S HN -0.186 nan 8.310 nan 0.000 0.484 339 P HA -0.036 nan 4.420 nan 0.000 0.221 339 P C 1.096 177.989 177.300 -0.678 0.000 1.145 339 P CA 0.993 63.378 63.100 -1.192 0.000 0.795 339 P CB -0.358 30.884 31.700 -0.764 0.000 0.775 340 I N -6.033 114.136 120.570 -0.668 0.000 3.928 340 I HA 0.499 4.664 4.170 -0.009 0.000 0.335 340 I C 1.168 177.070 176.117 -0.358 0.000 1.325 340 I CA 0.287 61.084 61.300 -0.838 0.000 1.107 340 I CB -0.693 36.822 38.000 -0.808 0.000 1.014 340 I HN -0.015 nan 8.210 nan 0.000 0.400 341 G N 1.242 109.880 108.800 -0.271 0.000 2.162 341 G HA2 -0.247 3.707 3.960 -0.009 0.000 0.260 341 G HA3 -0.247 3.707 3.960 -0.009 0.000 0.260 341 G C 0.014 174.867 174.900 -0.077 0.000 0.976 341 G CA 0.290 45.315 45.100 -0.125 0.000 0.655 341 G HN 0.793 nan 8.290 nan 0.000 0.533 342 V N 0.451 120.300 119.914 -0.108 0.000 3.036 342 V HA 0.616 4.731 4.120 -0.009 0.000 0.288 342 V C -1.743 174.302 176.094 -0.081 0.000 1.407 342 V CA 0.090 62.354 62.300 -0.059 0.000 0.983 342 V CB 2.279 34.101 31.823 -0.001 0.000 1.128 342 V HN 0.829 nan 8.190 nan 0.000 0.439 343 D N 2.282 122.644 120.400 -0.064 0.000 2.531 343 D HA 0.349 4.984 4.640 -0.009 0.000 0.244 343 D C 0.613 176.883 176.300 -0.050 0.000 1.090 343 D CA -0.114 53.854 54.000 -0.053 0.000 0.989 343 D CB 1.623 42.411 40.800 -0.021 0.000 1.433 343 D HN 0.554 nan 8.370 nan 0.000 0.492 344 E N -0.586 119.594 120.200 -0.033 0.000 2.118 344 E HA -0.299 4.045 4.350 -0.009 0.000 0.195 344 E C 1.603 178.187 176.600 -0.028 0.000 0.992 344 E CA 1.197 57.580 56.400 -0.029 0.000 0.804 344 E CB 0.135 29.816 29.700 -0.031 0.000 0.741 344 E HN 0.577 nan 8.360 nan 0.000 0.458 345 Q N 0.048 119.846 119.800 -0.002 0.000 2.096 345 Q HA -0.250 4.085 4.340 -0.009 0.000 0.204 345 Q C 2.117 178.133 176.000 0.026 0.000 0.982 345 Q CA 1.746 57.579 55.803 0.051 0.000 0.850 345 Q CB 0.062 28.867 28.738 0.111 0.000 0.901 345 Q HN 0.417 nan 8.270 nan 0.000 0.422 346 Q N -0.666 119.018 119.800 -0.193 0.000 2.079 346 Q HA -0.115 4.220 4.340 -0.009 0.000 0.200 346 Q C 2.220 178.099 176.000 -0.203 0.000 0.974 346 Q CA 1.574 57.092 55.803 -0.475 0.000 0.840 346 Q CB 0.091 28.393 28.738 -0.727 0.000 0.898 346 Q HN 0.236 nan 8.270 nan 0.000 0.430 347 V N 1.186 121.012 119.914 -0.146 0.000 2.295 347 V HA -0.287 3.828 4.120 -0.009 0.000 0.246 347 V C 2.194 178.271 176.094 -0.029 0.000 1.049 347 V CA 1.921 64.145 62.300 -0.126 0.000 1.024 347 V CB -0.535 31.312 31.823 0.040 0.000 0.648 347 V HN 0.304 nan 8.190 nan 0.000 0.447 348 R N -0.920 119.601 120.500 0.036 0.000 2.096 348 R HA -0.160 4.174 4.340 -0.009 0.000 0.235 348 R C 2.252 178.689 176.300 0.230 0.000 1.127 348 R CA 1.854 58.024 56.100 0.116 0.000 0.968 348 R CB -0.544 29.688 30.300 -0.114 0.000 0.861 348 R HN 0.554 nan 8.270 nan 0.000 0.440 349 F N 1.611 121.620 119.950 0.098 0.000 2.134 349 F HA -0.157 4.365 4.527 -0.009 0.000 0.299 349 F C 1.805 177.651 175.800 0.077 0.000 1.097 349 F CA 1.410 59.493 58.000 0.138 0.000 1.264 349 F CB -0.215 38.940 39.000 0.258 0.000 1.001 349 F HN -0.109 nan 8.300 nan 0.000 0.479 350 L N -0.083 121.029 121.223 -0.184 0.000 2.141 350 L HA -0.189 4.146 4.340 -0.009 0.000 0.209 350 L C 2.157 178.869 176.870 -0.263 0.000 1.094 350 L CA 1.190 55.833 54.840 -0.328 0.000 0.763 350 L CB -0.841 40.851 42.059 -0.612 0.000 0.908 350 L HN 0.071 nan 8.230 nan 0.000 0.437 351 D N 0.325 120.688 120.400 -0.061 0.000 2.103 351 D HA -0.196 4.439 4.640 -0.009 0.000 0.190 351 D C 2.351 178.598 176.300 -0.087 0.000 0.997 351 D CA 1.356 55.408 54.000 0.086 0.000 0.833 351 D CB -0.302 40.711 40.800 0.356 0.000 0.961 351 D HN 0.197 nan 8.370 nan 0.000 0.447 352 L N -0.465 120.693 121.223 -0.108 0.000 2.012 352 L HA -0.187 4.148 4.340 -0.009 0.000 0.210 352 L C 2.416 179.148 176.870 -0.229 0.000 1.073 352 L CA 0.997 55.731 54.840 -0.177 0.000 0.748 352 L CB -0.496 41.460 42.059 -0.172 0.000 0.891 352 L HN 0.007 nan 8.230 nan 0.000 0.431 353 F N 0.015 119.604 119.950 -0.602 0.000 2.146 353 F HA -0.205 4.317 4.527 -0.009 0.000 0.298 353 F C 2.520 178.190 175.800 -0.217 0.000 1.096 353 F CA 1.356 59.045 58.000 -0.517 0.000 1.275 353 F CB -0.081 38.426 39.000 -0.822 0.000 1.008 353 F HN -0.043 nan 8.300 nan 0.000 0.480 354 M N -0.452 118.913 119.600 -0.392 0.000 2.132 354 M HA -0.136 4.339 4.480 -0.009 0.000 0.263 354 M C 2.317 178.414 176.300 -0.337 0.000 1.065 354 M CA 1.099 56.092 55.300 -0.512 0.000 1.122 354 M CB -1.410 30.514 32.600 -1.128 0.000 1.365 354 M HN 0.036 nan 8.290 nan 0.000 0.411 355 V N -1.044 118.726 119.914 -0.240 0.000 2.287 355 V HA -0.297 3.818 4.120 -0.009 0.000 0.248 355 V C 2.083 178.129 176.094 -0.080 0.000 1.053 355 V CA 2.020 64.248 62.300 -0.121 0.000 1.027 355 V CB -0.855 30.927 31.823 -0.070 0.000 0.646 355 V HN 0.610 nan 8.190 nan 0.000 0.447 356 W N -0.030 121.112 121.300 -0.264 0.000 2.342 356 W HA -0.248 4.407 4.660 -0.008 0.000 0.297 356 W C 2.526 178.880 176.519 -0.276 0.000 1.213 356 W CA 1.926 59.118 57.345 -0.254 0.000 1.251 356 W CB -0.456 28.819 29.460 -0.308 0.000 1.136 356 W HN 0.243 nan 8.180 nan 0.000 0.526 357 C N 0.122 119.311 119.300 -0.184 0.000 2.432 357 C HA -0.031 4.423 4.460 -0.009 0.000 0.280 357 C C 2.904 177.789 174.990 -0.174 0.000 1.353 357 C CA 1.383 60.268 59.018 -0.222 0.000 1.766 357 C CB -1.753 25.847 27.740 -0.234 0.000 1.924 357 C HN 0.460 nan 8.230 nan 0.000 0.509 358 A N -0.297 122.441 122.820 -0.136 0.000 2.067 358 A HA 0.126 4.441 4.320 -0.009 0.000 0.217 358 A C 1.984 179.546 177.584 -0.037 0.000 1.156 358 A CA 0.971 52.983 52.037 -0.043 0.000 0.683 358 A CB -0.278 18.658 19.000 -0.106 0.000 0.808 358 A HN 0.611 nan 8.150 nan 0.000 0.455 359 L N -1.010 120.117 121.223 -0.161 0.000 2.298 359 L HA 0.205 4.540 4.340 -0.009 0.000 0.209 359 L C 1.457 178.126 176.870 -0.335 0.000 1.084 359 L CA 0.255 54.984 54.840 -0.185 0.000 0.816 359 L CB -0.296 41.659 42.059 -0.172 0.000 0.967 359 L HN 0.325 nan 8.230 nan 0.000 0.460 360 A N 0.332 122.813 122.820 -0.564 0.000 2.401 360 A HA 0.172 4.487 4.320 -0.009 0.000 0.259 360 A C -0.520 176.895 177.584 -0.282 0.000 1.103 360 A CA -0.499 51.182 52.037 -0.594 0.000 0.789 360 A CB 0.035 18.361 19.000 -1.124 0.000 1.035 360 A HN 0.084 nan 8.150 nan 0.000 0.491 361 D N 1.155 121.447 120.400 -0.180 0.000 2.424 361 D HA 0.408 5.043 4.640 -0.009 0.000 0.244 361 D C 0.044 176.335 176.300 -0.016 0.000 1.134 361 D CA 1.090 55.043 54.000 -0.079 0.000 0.881 361 D CB 1.180 41.947 40.800 -0.055 0.000 1.191 361 D HN 0.629 nan 8.370 nan 0.000 0.445 362 A N 3.725 126.557 122.820 0.020 0.000 2.466 362 A HA 0.511 4.826 4.320 -0.009 0.000 0.291 362 A C -2.478 175.146 177.584 0.067 0.000 1.234 362 A CA -1.350 50.730 52.037 0.072 0.000 0.752 362 A CB 0.872 19.934 19.000 0.105 0.000 1.153 362 A HN 0.240 nan 8.150 nan 0.000 0.458 363 P HA 0.106 nan 4.420 nan 0.000 0.267 363 P C 0.026 177.360 177.300 0.057 0.000 1.200 363 P CA 0.176 63.308 63.100 0.052 0.000 0.772 363 P CB 0.508 32.241 31.700 0.054 0.000 0.855 364 E N 1.414 121.637 120.200 0.039 0.000 2.418 364 E HA 0.198 4.543 4.350 -0.009 0.000 0.261 364 E C -0.157 176.463 176.600 0.034 0.000 1.070 364 E CA 0.352 56.770 56.400 0.031 0.000 0.931 364 E CB 0.287 29.991 29.700 0.007 0.000 0.954 364 E HN 0.393 nan 8.360 nan 0.000 0.439 365 M N 1.414 121.032 119.600 0.030 0.000 2.326 365 M HA 0.174 4.649 4.480 -0.009 0.000 0.292 365 M C -0.370 175.935 176.300 0.008 0.000 1.081 365 M CA -0.625 54.694 55.300 0.031 0.000 0.919 365 M CB 2.251 34.881 32.600 0.051 0.000 1.634 365 M HN 0.558 nan 8.290 nan 0.000 0.451 366 S N 0.854 116.558 115.700 0.006 0.000 2.634 366 S HA 0.303 4.768 4.470 -0.009 0.000 0.261 366 S C 0.976 175.573 174.600 -0.004 0.000 1.271 366 S CA -0.559 57.637 58.200 -0.007 0.000 0.985 366 S CB 1.022 64.223 63.200 0.001 0.000 0.968 366 S HN 0.693 nan 8.310 nan 0.000 0.568 367 S N 1.210 116.902 115.700 -0.013 0.000 2.387 367 S HA -0.157 4.308 4.470 -0.009 0.000 0.230 367 S C 2.191 176.805 174.600 0.023 0.000 1.035 367 S CA 1.700 59.898 58.200 -0.003 0.000 1.014 367 S CB -0.765 62.432 63.200 -0.004 0.000 0.836 367 S HN 0.939 nan 8.310 nan 0.000 0.466 368 S N 0.920 116.635 115.700 0.026 0.000 2.458 368 S HA 0.100 4.565 4.470 -0.009 0.000 0.223 368 S C 1.507 176.138 174.600 0.052 0.000 1.019 368 S CA 0.361 58.585 58.200 0.041 0.000 0.937 368 S CB -0.223 62.998 63.200 0.035 0.000 0.788 368 S HN 0.508 nan 8.310 nan 0.000 0.511 369 E N 1.134 121.362 120.200 0.047 0.000 2.152 369 E HA 0.052 4.397 4.350 -0.009 0.000 0.192 369 E C 1.939 178.584 176.600 0.074 0.000 0.983 369 E CA 1.004 57.440 56.400 0.059 0.000 0.818 369 E CB -0.262 29.469 29.700 0.051 0.000 0.758 369 E HN 0.488 nan 8.360 nan 0.000 0.467 370 L N 0.508 121.763 121.223 0.053 0.000 2.027 370 L HA -0.159 4.176 4.340 -0.009 0.000 0.206 370 L C 2.584 179.523 176.870 0.113 0.000 1.074 370 L CA 0.973 55.839 54.840 0.042 0.000 0.745 370 L CB -0.436 41.596 42.059 -0.045 0.000 0.898 370 L HN 0.157 nan 8.230 nan 0.000 0.433 371 A N -0.933 121.949 122.820 0.103 0.000 1.940 371 A HA -0.263 4.051 4.320 -0.009 0.000 0.219 371 A C 2.370 180.040 177.584 0.144 0.000 1.176 371 A CA 1.972 54.085 52.037 0.127 0.000 0.631 371 A CB -1.237 17.821 19.000 0.097 0.000 0.814 371 A HN 0.562 nan 8.150 nan 0.000 0.446 372 c N -0.336 118.339 118.600 0.126 0.000 2.422 372 c HA -0.084 4.481 4.570 -0.009 0.000 0.279 372 c C 3.176 177.368 174.090 0.171 0.000 1.305 372 c CA 1.584 57.990 56.329 0.128 0.000 1.757 372 c CB -1.479 41.092 42.510 0.102 0.000 1.962 372 c HN 0.821 nan 8.230 nan 0.000 0.499 373 T N -0.908 113.775 114.554 0.215 0.000 2.929 373 T HA -0.121 4.224 4.350 -0.009 0.000 0.271 373 T C 1.672 176.635 174.700 0.439 0.000 1.085 373 T CA 0.976 63.258 62.100 0.304 0.000 1.125 373 T CB -0.305 68.789 68.868 0.376 0.000 0.874 373 T HN 0.396 nan 8.240 nan 0.000 0.494 374 R N 0.865 121.582 120.500 0.362 0.000 2.276 374 R HA 0.238 4.573 4.340 -0.009 0.000 0.203 374 R C 2.330 178.823 176.300 0.321 0.000 1.017 374 R CA 0.237 56.556 56.100 0.365 0.000 1.010 374 R CB -1.247 29.192 30.300 0.232 0.000 0.900 374 R HN 0.411 nan 8.270 nan 0.000 0.469 375 V N 1.935 121.986 119.914 0.230 0.000 2.295 375 V HA -0.253 3.862 4.120 -0.009 0.000 0.246 375 V C 1.885 178.047 176.094 0.113 0.000 1.049 375 V CA 1.805 64.195 62.300 0.149 0.000 1.024 375 V CB -0.434 31.450 31.823 0.101 0.000 0.648 375 V HN 0.274 nan 8.190 nan 0.000 0.447 376 N N -0.996 117.750 118.700 0.078 0.000 2.166 376 N HA -0.183 4.552 4.740 -0.009 0.000 0.186 376 N C 1.539 176.999 175.510 -0.083 0.000 1.019 376 N CA 1.521 54.481 53.050 -0.149 0.000 0.856 376 N CB -0.417 37.829 38.487 -0.401 0.000 0.993 376 N HN 0.601 nan 8.380 nan 0.000 0.426 377 W N 2.112 123.453 121.300 0.069 0.000 2.335 377 W HA -0.066 4.589 4.660 -0.009 0.000 0.311 377 W C 2.125 178.717 176.519 0.121 0.000 1.213 377 W CA 0.737 58.181 57.345 0.166 0.000 1.274 377 W CB -0.580 28.997 29.460 0.196 0.000 1.148 377 W HN 0.108 nan 8.180 nan 0.000 0.498 378 N N -0.033 118.871 118.700 0.338 0.000 2.166 378 N HA -0.119 4.616 4.740 -0.009 0.000 0.186 378 N C 1.638 177.233 175.510 0.140 0.000 1.019 378 N CA 1.333 54.517 53.050 0.223 0.000 0.856 378 N CB -0.642 37.949 38.487 0.172 0.000 0.993 378 N HN 0.257 nan 8.380 nan 0.000 0.426 379 R N 0.375 120.920 120.500 0.075 0.000 2.081 379 R HA -0.014 4.321 4.340 -0.009 0.000 0.235 379 R C 2.168 178.489 176.300 0.035 0.000 1.131 379 R CA 0.893 57.003 56.100 0.017 0.000 0.960 379 R CB -0.317 29.941 30.300 -0.070 0.000 0.856 379 R HN 0.028 nan 8.270 nan 0.000 0.436 380 V N 1.040 120.973 119.914 0.031 0.000 2.358 380 V HA -0.209 3.906 4.120 -0.009 0.000 0.246 380 V C 2.194 178.392 176.094 0.173 0.000 1.047 380 V CA 1.593 63.951 62.300 0.096 0.000 1.035 380 V CB -0.347 31.534 31.823 0.096 0.000 0.658 380 V HN 0.271 nan 8.190 nan 0.000 0.452 381 I N -0.489 120.208 120.570 0.211 0.000 2.163 381 I HA -0.256 3.909 4.170 -0.009 0.000 0.243 381 I C 2.114 178.345 176.117 0.190 0.000 1.085 381 I CA 1.787 63.227 61.300 0.234 0.000 1.347 381 I CB -0.127 38.044 38.000 0.287 0.000 1.044 381 I HN 0.249 nan 8.210 nan 0.000 0.408 382 L N -0.404 120.913 121.223 0.157 0.000 2.463 382 L HA 0.051 4.386 4.340 -0.009 0.000 0.219 382 L C 0.860 177.814 176.870 0.140 0.000 1.088 382 L CA 0.415 55.333 54.840 0.129 0.000 0.849 382 L CB 0.052 42.161 42.059 0.082 0.000 1.012 382 L HN 0.332 nan 8.230 nan 0.000 0.468 383 E N -1.218 119.070 120.200 0.145 0.000 3.640 383 E HA 0.113 4.458 4.350 -0.009 0.000 0.157 383 E C 0.943 177.626 176.600 0.140 0.000 0.974 383 E CA 0.202 56.712 56.400 0.184 0.000 1.465 383 E CB -0.212 29.578 29.700 0.150 0.000 1.098 383 E HN 0.077 nan 8.360 nan 0.000 0.414 384 G N 1.434 110.333 108.800 0.164 0.000 2.470 384 G HA2 -0.238 3.717 3.960 -0.009 0.000 0.220 384 G HA3 -0.238 3.717 3.960 -0.009 0.000 0.220 384 G C 1.481 176.532 174.900 0.251 0.000 1.121 384 G CA 0.265 45.487 45.100 0.204 0.000 0.766 384 G HN 0.165 nan 8.290 nan 0.000 0.553 385 R N -0.292 120.324 120.500 0.193 0.000 2.393 385 R HA 0.175 4.510 4.340 -0.009 0.000 0.244 385 R C 0.646 176.892 176.300 -0.089 0.000 0.920 385 R CA -0.331 55.861 56.100 0.155 0.000 1.076 385 R CB 0.285 30.696 30.300 0.185 0.000 1.119 385 R HN 0.140 nan 8.270 nan 0.000 0.524 386 K N 2.830 123.027 120.400 -0.339 0.000 2.436 386 K HA 0.080 4.394 4.320 -0.009 0.000 0.282 386 K C -2.269 174.061 176.600 -0.449 0.000 1.044 386 K CA -1.621 54.124 56.287 -0.903 0.000 1.028 386 K CB 0.527 32.675 32.500 -0.586 0.000 0.919 386 K HN -0.209 nan 8.250 nan 0.000 0.474 387 P HA -0.003 nan 4.420 nan 0.000 0.264 387 P C 0.244 177.455 177.300 -0.148 0.000 1.193 387 P CA 0.659 63.649 63.100 -0.184 0.000 0.763 387 P CB 0.695 32.324 31.700 -0.118 0.000 0.810 388 G N 1.846 110.588 108.800 -0.096 0.000 2.157 388 G HA2 -0.268 3.687 3.960 -0.009 0.000 0.248 388 G HA3 -0.268 3.687 3.960 -0.009 0.000 0.248 388 G C -0.048 174.801 174.900 -0.085 0.000 0.979 388 G CA -0.271 44.783 45.100 -0.077 0.000 0.650 388 G HN 0.601 nan 8.290 nan 0.000 0.529 389 L N 2.668 123.830 121.223 -0.102 0.000 2.540 389 L HA 0.538 4.873 4.340 -0.009 0.000 0.276 389 L C 1.026 177.840 176.870 -0.094 0.000 1.212 389 L CA 1.301 56.081 54.840 -0.101 0.000 0.893 389 L CB 0.510 42.505 42.059 -0.106 0.000 1.138 389 L HN 0.544 nan 8.230 nan 0.000 0.491 390 T N 3.827 118.327 114.554 -0.089 0.000 2.885 390 T HA 0.701 5.046 4.350 -0.009 0.000 0.285 390 T C -0.217 174.429 174.700 -0.090 0.000 1.019 390 T CA -0.962 61.093 62.100 -0.075 0.000 1.010 390 T CB 1.210 70.036 68.868 -0.070 0.000 1.022 390 T HN 0.508 nan 8.240 nan 0.000 0.466 391 L N 1.064 122.250 121.223 -0.062 0.000 2.304 391 L HA 0.902 5.237 4.340 -0.009 0.000 0.268 391 L C 0.753 177.701 176.870 0.129 0.000 1.010 391 L CA -1.116 53.675 54.840 -0.081 0.000 0.813 391 L CB 1.861 43.757 42.059 -0.272 0.000 1.315 391 L HN 1.005 nan 8.230 nan 0.000 0.445 392 G N -0.064 108.807 108.800 0.119 0.000 2.733 392 G HA2 0.657 4.612 3.960 -0.009 0.000 0.288 392 G HA3 0.657 4.612 3.960 -0.009 0.000 0.288 392 G C -1.258 173.776 174.900 0.223 0.000 1.373 392 G CA -0.740 44.508 45.100 0.245 0.000 0.895 392 G HN 0.380 nan 8.290 nan 0.000 0.479 393 I N 1.936 122.663 120.570 0.261 0.000 2.379 393 I HA 0.365 4.530 4.170 -0.009 0.000 0.290 393 I C 1.484 177.679 176.117 0.129 0.000 1.063 393 I CA 1.063 62.469 61.300 0.177 0.000 1.351 393 I CB 0.575 38.691 38.000 0.193 0.000 1.410 393 I HN 1.006 nan 8.210 nan 0.000 0.505 394 G N 5.065 113.930 108.800 0.108 0.000 2.685 394 G HA2 -0.365 3.590 3.960 -0.009 0.000 0.329 394 G HA3 -0.365 3.590 3.960 -0.009 0.000 0.329 394 G C 0.847 175.805 174.900 0.096 0.000 1.271 394 G CA 0.531 45.693 45.100 0.104 0.000 1.003 394 G HN 0.625 nan 8.290 nan 0.000 0.549 395 c N 2.307 120.958 118.600 0.085 0.000 2.626 395 c HA 0.349 4.914 4.570 -0.009 0.000 0.266 395 c C 1.273 175.400 174.090 0.061 0.000 1.317 395 c CA 0.188 56.559 56.329 0.070 0.000 1.716 395 c CB -1.527 41.021 42.510 0.063 0.000 1.819 395 c HN 0.534 nan 8.230 nan 0.000 0.578 396 E N 1.003 121.245 120.200 0.072 0.000 2.408 396 E HA 0.091 4.436 4.350 -0.009 0.000 0.259 396 E C 0.271 176.898 176.600 0.044 0.000 1.110 396 E CA 0.171 56.608 56.400 0.061 0.000 0.929 396 E CB 0.385 30.135 29.700 0.082 0.000 0.971 396 E HN 0.227 nan 8.360 nan 0.000 0.438 397 T N 1.664 116.228 114.554 0.018 0.000 2.905 397 T HA 0.091 4.435 4.350 -0.009 0.000 0.299 397 T C 0.052 174.736 174.700 -0.026 0.000 1.024 397 T CA -0.158 61.937 62.100 -0.009 0.000 1.151 397 T CB 0.359 69.211 68.868 -0.027 0.000 0.987 397 T HN 0.518 nan 8.240 nan 0.000 0.535 398 A N 3.433 126.235 122.820 -0.031 0.000 2.492 398 A HA 0.312 4.627 4.320 -0.009 0.000 0.254 398 A C 1.031 178.538 177.584 -0.127 0.000 1.091 398 A CA -0.337 51.675 52.037 -0.042 0.000 0.768 398 A CB 0.020 18.997 19.000 -0.039 0.000 1.028 398 A HN 1.011 nan 8.150 nan 0.000 0.498 399 Q N 1.489 121.140 119.800 -0.248 0.000 2.040 399 Q HA 0.261 4.596 4.340 -0.009 0.000 0.212 399 Q C -1.213 174.477 176.000 -0.517 0.000 0.766 399 Q CA -0.244 55.302 55.803 -0.427 0.000 0.967 399 Q CB 0.218 28.610 28.738 -0.577 0.000 1.202 399 Q HN 0.500 nan 8.270 nan 0.000 0.446 400 F N 3.245 123.173 119.950 -0.037 0.000 2.361 400 F HA 0.514 5.036 4.527 -0.009 0.000 0.364 400 F C -2.271 173.487 175.800 -0.070 0.000 1.120 400 F CA -2.822 55.155 58.000 -0.038 0.000 1.102 400 F CB 1.002 39.993 39.000 -0.016 0.000 1.183 400 F HN -0.138 nan 8.300 nan 0.000 0.476 401 P HA -0.058 nan 4.420 nan 0.000 0.261 401 P C 1.147 178.444 177.300 -0.006 0.000 1.183 401 P CA 0.267 63.372 63.100 0.009 0.000 0.761 401 P CB 0.704 32.407 31.700 0.004 0.000 0.785 402 L N 7.369 128.554 121.223 -0.063 0.000 2.013 402 L HA -0.161 4.174 4.340 -0.009 0.000 0.212 402 L C -0.820 176.001 176.870 -0.082 0.000 1.073 402 L CA 2.474 57.247 54.840 -0.112 0.000 0.753 402 L CB -1.446 40.503 42.059 -0.184 0.000 0.890 402 L HN 0.398 nan 8.230 nan 0.000 0.432 403 P HA -0.229 nan 4.420 nan 0.000 0.215 403 P C 1.304 178.519 177.300 -0.142 0.000 1.157 403 P CA 1.374 64.474 63.100 -0.000 0.000 0.874 403 P CB -0.035 31.691 31.700 0.042 0.000 0.790 404 Q N -0.192 119.559 119.800 -0.082 0.000 2.119 404 Q HA -0.098 4.237 4.340 -0.009 0.000 0.201 404 Q C 1.937 177.860 176.000 -0.128 0.000 0.972 404 Q CA 1.421 57.177 55.803 -0.079 0.000 0.847 404 Q CB -1.316 27.418 28.738 -0.005 0.000 0.903 404 Q HN -0.001 nan 8.270 nan 0.000 0.433 405 V N -0.258 119.589 119.914 -0.112 0.000 2.407 405 V HA -0.187 3.928 4.120 -0.009 0.000 0.248 405 V C 2.098 178.023 176.094 -0.282 0.000 1.055 405 V CA 1.840 64.075 62.300 -0.109 0.000 1.049 405 V CB -1.151 30.696 31.823 0.040 0.000 0.662 405 V HN 0.546 nan 8.190 nan 0.000 0.455 406 G N -0.579 107.826 108.800 -0.657 0.000 2.403 406 G HA2 -0.170 3.785 3.960 -0.009 0.000 0.216 406 G HA3 -0.170 3.785 3.960 -0.009 0.000 0.216 406 G C 1.657 176.098 174.900 -0.765 0.000 1.154 406 G CA 0.463 44.739 45.100 -1.373 0.000 0.784 406 G HN 0.440 nan 8.290 nan 0.000 0.538 407 K N 0.362 120.439 120.400 -0.538 0.000 2.063 407 K HA -0.098 4.217 4.320 -0.009 0.000 0.208 407 K C 2.131 178.665 176.600 -0.109 0.000 1.048 407 K CA 1.439 57.599 56.287 -0.212 0.000 0.928 407 K CB -0.106 32.313 32.500 -0.135 0.000 0.713 407 K HN 0.129 nan 8.250 nan 0.000 0.442 408 D N 0.942 121.256 120.400 -0.144 0.000 2.117 408 D HA -0.166 4.469 4.640 -0.009 0.000 0.197 408 D C 1.810 178.014 176.300 -0.161 0.000 0.987 408 D CA 0.804 54.735 54.000 -0.114 0.000 0.829 408 D CB -0.228 40.504 40.800 -0.114 0.000 0.961 408 D HN 0.027 nan 8.370 nan 0.000 0.460 409 L N -0.417 120.642 121.223 -0.273 0.000 2.046 409 L HA -0.080 4.255 4.340 -0.009 0.000 0.208 409 L C 1.940 178.577 176.870 -0.389 0.000 1.077 409 L CA 1.448 55.996 54.840 -0.486 0.000 0.747 409 L CB -0.575 41.113 42.059 -0.618 0.000 0.896 409 L HN -0.099 nan 8.230 nan 0.000 0.432 410 F N -0.327 119.470 119.950 -0.256 0.000 2.407 410 F HA -0.062 4.460 4.527 -0.009 0.000 0.299 410 F C 2.550 178.306 175.800 -0.074 0.000 1.097 410 F CA 0.909 58.836 58.000 -0.121 0.000 1.422 410 F CB -0.273 38.699 39.000 -0.047 0.000 1.067 410 F HN 0.010 nan 8.300 nan 0.000 0.539 411 R N 0.214 120.748 120.500 0.056 0.000 2.091 411 R HA -0.173 4.162 4.340 -0.009 0.000 0.238 411 R C 1.679 177.992 176.300 0.022 0.000 1.136 411 R CA 1.834 57.956 56.100 0.037 0.000 0.959 411 R CB -0.387 29.925 30.300 0.019 0.000 0.856 411 R HN 0.217 nan 8.270 nan 0.000 0.437 412 D N 0.325 120.716 120.400 -0.016 0.000 2.103 412 D HA -0.098 4.537 4.640 -0.009 0.000 0.199 412 D C 1.968 178.278 176.300 0.016 0.000 0.978 412 D CA 0.915 54.948 54.000 0.056 0.000 0.829 412 D CB -0.232 40.689 40.800 0.201 0.000 0.981 412 D HN 0.153 nan 8.370 nan 0.000 0.464 413 L N 0.508 121.635 121.223 -0.159 0.000 2.079 413 L HA -0.180 4.155 4.340 -0.009 0.000 0.210 413 L C 2.383 179.231 176.870 -0.035 0.000 1.081 413 L CA 1.079 55.815 54.840 -0.173 0.000 0.752 413 L CB -0.456 41.335 42.059 -0.447 0.000 0.896 413 L HN 0.030 nan 8.230 nan 0.000 0.433 414 K N 0.657 121.072 120.400 0.026 0.000 2.103 414 K HA -0.178 4.137 4.320 -0.009 0.000 0.207 414 K C 2.257 178.888 176.600 0.052 0.000 1.048 414 K CA 1.283 57.616 56.287 0.077 0.000 0.930 414 K CB 0.032 32.595 32.500 0.104 0.000 0.716 414 K HN 0.189 nan 8.250 nan 0.000 0.444 415 R N -0.183 120.342 120.500 0.043 0.000 2.092 415 R HA -0.069 4.266 4.340 -0.009 0.000 0.231 415 R C 2.184 178.494 176.300 0.017 0.000 1.119 415 R CA 1.339 57.460 56.100 0.035 0.000 0.970 415 R CB -0.234 30.093 30.300 0.045 0.000 0.864 415 R HN 0.053 nan 8.270 nan 0.000 0.440 416 V N 0.990 120.913 119.914 0.014 0.000 2.427 416 V HA -0.205 3.909 4.120 -0.009 0.000 0.248 416 V C 2.431 178.473 176.094 -0.087 0.000 1.051 416 V CA 1.899 64.183 62.300 -0.026 0.000 1.048 416 V CB -0.688 31.124 31.823 -0.018 0.000 0.666 416 V HN 0.379 nan 8.190 nan 0.000 0.456 417 A N -0.616 122.177 122.820 -0.044 0.000 1.898 417 A HA -0.269 4.046 4.320 -0.009 0.000 0.216 417 A C 2.204 179.795 177.584 0.012 0.000 1.181 417 A CA 1.841 53.869 52.037 -0.014 0.000 0.620 417 A CB -0.472 18.602 19.000 0.125 0.000 0.819 417 A HN 0.591 nan 8.150 nan 0.000 0.442 418 Q N -0.729 119.084 119.800 0.022 0.000 2.061 418 Q HA -0.156 4.179 4.340 -0.009 0.000 0.204 418 Q C 2.244 178.239 176.000 -0.008 0.000 0.984 418 Q CA 2.255 58.070 55.803 0.020 0.000 0.846 418 Q CB -0.485 28.264 28.738 0.019 0.000 0.902 418 Q HN 0.702 nan 8.270 nan 0.000 0.421 419 T N 1.276 115.809 114.554 -0.036 0.000 2.684 419 T HA -0.142 4.203 4.350 -0.009 0.000 0.267 419 T C 1.852 176.506 174.700 -0.077 0.000 1.036 419 T CA 1.067 63.131 62.100 -0.059 0.000 1.148 419 T CB -0.269 68.557 68.868 -0.071 0.000 0.863 419 T HN 0.165 nan 8.240 nan 0.000 0.436 420 L N 0.735 121.870 121.223 -0.146 0.000 2.093 420 L HA -0.086 4.248 4.340 -0.009 0.000 0.208 420 L C 2.490 179.344 176.870 -0.025 0.000 1.085 420 L CA 1.069 55.784 54.840 -0.209 0.000 0.755 420 L CB -0.489 41.156 42.059 -0.690 0.000 0.904 420 L HN 0.147 nan 8.230 nan 0.000 0.435 421 D N -0.563 119.868 120.400 0.051 0.000 2.178 421 D HA -0.145 4.490 4.640 -0.009 0.000 0.202 421 D C 2.396 178.737 176.300 0.068 0.000 0.974 421 D CA 1.615 55.696 54.000 0.134 0.000 0.841 421 D CB 0.008 40.892 40.800 0.140 0.000 0.953 421 D HN 0.328 nan 8.370 nan 0.000 0.478 422 S N 0.575 116.292 115.700 0.027 0.000 2.406 422 S HA -0.104 4.361 4.470 -0.009 0.000 0.228 422 S C 2.182 176.787 174.600 0.009 0.000 1.020 422 S CA 0.628 58.835 58.200 0.012 0.000 0.965 422 S CB -0.541 62.654 63.200 -0.008 0.000 0.798 422 S HN 0.514 nan 8.310 nan 0.000 0.488 423 I N -0.932 119.641 120.570 0.006 0.000 2.703 423 I HA 0.119 4.284 4.170 -0.009 0.000 0.259 423 I C 1.546 177.679 176.117 0.028 0.000 1.151 423 I CA 0.900 62.203 61.300 0.005 0.000 1.470 423 I CB -0.420 37.573 38.000 -0.011 0.000 1.112 423 I HN 0.114 nan 8.210 nan 0.000 0.437 424 N N 1.836 120.571 118.700 0.058 0.000 2.424 424 N HA 0.139 4.874 4.740 -0.009 0.000 0.178 424 N C 0.932 176.481 175.510 0.065 0.000 1.060 424 N CA 1.119 54.217 53.050 0.079 0.000 0.901 424 N CB 0.415 38.991 38.487 0.148 0.000 0.979 424 N HN 0.609 nan 8.380 nan 0.000 0.451 425 G N -0.062 108.773 108.800 0.059 0.000 2.716 425 G HA2 0.244 4.199 3.960 -0.009 0.000 0.686 425 G HA3 0.244 4.199 3.960 -0.009 0.000 0.686 425 G C 0.164 175.100 174.900 0.059 0.000 1.337 425 G CA -0.208 44.920 45.100 0.048 0.000 0.829 425 G HN 0.662 nan 8.290 nan 0.000 0.599 426 G N -0.437 108.392 108.800 0.049 0.000 2.660 426 G HA2 0.289 4.244 3.960 -0.009 0.000 0.215 426 G HA3 0.289 4.244 3.960 -0.009 0.000 0.215 426 G C 0.121 175.060 174.900 0.064 0.000 1.345 426 G CA 0.784 45.913 45.100 0.049 0.000 0.877 426 G HN 1.938 nan 8.290 nan 0.000 0.549 427 E N -0.575 119.662 120.200 0.061 0.000 2.810 427 E HA 0.554 4.899 4.350 -0.009 0.000 0.214 427 E C 1.878 178.526 176.600 0.081 0.000 0.980 427 E CA 1.189 57.634 56.400 0.075 0.000 1.159 427 E CB 0.520 30.253 29.700 0.055 0.000 1.047 427 E HN 1.491 nan 8.360 nan 0.000 0.484 428 A N -0.358 122.498 122.820 0.059 0.000 1.902 428 A HA -0.145 4.170 4.320 -0.009 0.000 0.217 428 A C 1.802 179.380 177.584 -0.009 0.000 1.181 428 A CA 1.491 53.518 52.037 -0.016 0.000 0.623 428 A CB -0.610 18.325 19.000 -0.109 0.000 0.818 428 A HN 0.523 nan 8.150 nan 0.000 0.443 429 Y N -0.105 120.236 120.300 0.068 0.000 2.314 429 Y HA -0.152 4.394 4.550 -0.007 0.000 0.293 429 Y C 2.715 178.672 175.900 0.095 0.000 1.129 429 Y CA 1.685 59.834 58.100 0.082 0.000 1.201 429 Y CB -0.277 38.223 38.460 0.067 0.000 0.999 429 Y HN 0.409 nan 8.280 nan 0.000 0.541 430 Q N -0.073 119.865 119.800 0.230 0.000 2.119 430 Q HA -0.153 4.182 4.340 -0.009 0.000 0.201 430 Q C 2.053 178.139 176.000 0.144 0.000 0.972 430 Q CA 1.037 56.942 55.803 0.169 0.000 0.847 430 Q CB 0.042 28.855 28.738 0.124 0.000 0.903 430 Q HN 0.261 nan 8.270 nan 0.000 0.433 431 K N 0.180 120.648 120.400 0.113 0.000 2.057 431 K HA -0.094 4.221 4.320 -0.009 0.000 0.207 431 K C 2.115 178.781 176.600 0.110 0.000 1.049 431 K CA 0.910 57.250 56.287 0.088 0.000 0.931 431 K CB -0.675 31.859 32.500 0.057 0.000 0.714 431 K HN 0.097 nan 8.250 nan 0.000 0.440 432 V N 1.560 121.557 119.914 0.138 0.000 2.332 432 V HA -0.314 3.801 4.120 -0.009 0.000 0.248 432 V C 2.648 178.903 176.094 0.269 0.000 1.055 432 V CA 1.689 64.102 62.300 0.188 0.000 1.038 432 V CB -0.676 31.269 31.823 0.203 0.000 0.651 432 V HN 0.279 nan 8.190 nan 0.000 0.450 433 C N 0.157 119.648 119.300 0.318 0.000 2.413 433 C HA -0.188 4.267 4.460 -0.009 0.000 0.276 433 C C 2.520 177.644 174.990 0.223 0.000 1.236 433 C CA 1.094 60.370 59.018 0.430 0.000 1.735 433 C CB -1.130 26.838 27.740 0.380 0.000 2.031 433 C HN 0.615 nan 8.230 nan 0.000 0.474 434 D N 0.315 120.795 120.400 0.134 0.000 2.144 434 D HA -0.098 4.537 4.640 -0.009 0.000 0.200 434 D C 2.064 178.365 176.300 0.001 0.000 0.978 434 D CA 1.069 55.099 54.000 0.051 0.000 0.833 434 D CB -0.492 40.339 40.800 0.051 0.000 0.961 434 D HN 0.620 nan 8.370 nan 0.000 0.470 435 E N 0.233 120.447 120.200 0.024 0.000 2.051 435 E HA -0.076 4.269 4.350 -0.009 0.000 0.192 435 E C 2.311 178.863 176.600 -0.081 0.000 0.991 435 E CA 0.561 56.956 56.400 -0.008 0.000 0.799 435 E CB 0.014 29.733 29.700 0.032 0.000 0.748 435 E HN 0.230 nan 8.360 nan 0.000 0.449 436 L N 0.201 121.367 121.223 -0.096 0.000 2.179 436 L HA -0.066 4.269 4.340 -0.009 0.000 0.208 436 L C 2.482 179.024 176.870 -0.547 0.000 1.096 436 L CA 0.202 54.879 54.840 -0.273 0.000 0.779 436 L CB -0.189 41.813 42.059 -0.095 0.000 0.922 436 L HN 0.076 nan 8.230 nan 0.000 0.443 437 V N 0.385 119.917 119.914 -0.636 0.000 2.594 437 V HA -0.260 3.855 4.120 -0.009 0.000 0.253 437 V C 2.575 178.551 176.094 -0.196 0.000 1.069 437 V CA 1.715 63.663 62.300 -0.587 0.000 1.082 437 V CB -0.102 31.465 31.823 -0.426 0.000 0.680 437 V HN 0.439 nan 8.190 nan 0.000 0.469 438 A N -1.400 121.311 122.820 -0.182 0.000 2.015 438 A HA -0.224 4.091 4.320 -0.009 0.000 0.219 438 A C 2.232 179.740 177.584 -0.126 0.000 1.163 438 A CA 1.810 53.782 52.037 -0.108 0.000 0.646 438 A CB -1.097 17.849 19.000 -0.090 0.000 0.806 438 A HN 0.665 nan 8.150 nan 0.000 0.448 439 C N -1.463 117.691 119.300 -0.242 0.000 2.422 439 C HA -0.058 4.397 4.460 -0.009 0.000 0.286 439 C C 2.177 177.025 174.990 -0.237 0.000 1.412 439 C CA 0.528 59.364 59.018 -0.304 0.000 1.786 439 C CB -1.928 25.506 27.740 -0.510 0.000 1.835 439 C HN 0.639 nan 8.230 nan 0.000 0.533 440 F N 0.722 120.654 119.950 -0.030 0.000 2.293 440 F HA -0.032 4.490 4.527 -0.008 0.000 0.297 440 F C 2.181 177.967 175.800 -0.023 0.000 1.089 440 F CA 1.267 59.250 58.000 -0.028 0.000 1.377 440 F CB -0.405 38.512 39.000 -0.138 0.000 1.051 440 F HN 0.211 nan 8.300 nan 0.000 0.511 441 D N -0.902 119.558 120.400 0.100 0.000 2.333 441 D HA -0.025 4.610 4.640 -0.009 0.000 0.208 441 D C 0.212 176.528 176.300 0.027 0.000 0.984 441 D CA 0.733 54.765 54.000 0.053 0.000 0.873 441 D CB -0.052 40.764 40.800 0.027 0.000 0.935 441 D HN 0.072 nan 8.370 nan 0.000 0.521 442 N N 0.065 118.767 118.700 0.003 0.000 2.664 442 N HA 0.174 4.909 4.740 -0.009 0.000 0.257 442 N C -2.312 173.174 175.510 -0.039 0.000 1.108 442 N CA -1.728 51.314 53.050 -0.014 0.000 0.822 442 N CB 1.953 40.422 38.487 -0.029 0.000 1.199 442 N HN -0.272 nan 8.380 nan 0.000 0.529 443 P HA 0.001 nan 4.420 nan 0.000 0.225 443 P C 0.332 177.579 177.300 -0.089 0.000 1.148 443 P CA 0.776 63.843 63.100 -0.055 0.000 0.779 443 P CB 0.415 32.137 31.700 0.037 0.000 0.780 444 D N -0.759 119.616 120.400 -0.041 0.000 2.384 444 D HA -0.052 4.583 4.640 -0.009 0.000 0.222 444 D C 1.598 177.859 176.300 -0.064 0.000 0.976 444 D CA 0.788 54.766 54.000 -0.036 0.000 0.915 444 D CB -0.100 40.692 40.800 -0.013 0.000 0.896 444 D HN 0.290 nan 8.370 nan 0.000 0.523 445 L N 0.626 121.791 121.223 -0.097 0.000 2.509 445 L HA 0.014 4.349 4.340 -0.009 0.000 0.222 445 L C 1.366 178.168 176.870 -0.113 0.000 1.123 445 L CA 0.160 54.936 54.840 -0.107 0.000 0.856 445 L CB -0.202 41.784 42.059 -0.122 0.000 0.985 445 L HN -0.013 nan 8.230 nan 0.000 0.456 446 T N -3.465 110.980 114.554 -0.182 0.000 2.802 446 T HA 0.032 4.377 4.350 -0.009 0.000 0.305 446 T C 1.112 175.873 174.700 0.103 0.000 1.053 446 T CA -0.456 61.512 62.100 -0.220 0.000 1.058 446 T CB 0.607 69.173 68.868 -0.503 0.000 0.988 446 T HN -0.116 nan 8.240 nan 0.000 0.539 447 F N 1.275 121.192 119.950 -0.055 0.000 2.161 447 F HA -0.085 4.438 4.527 -0.007 0.000 0.300 447 F C 3.025 178.924 175.800 0.165 0.000 1.089 447 F CA 1.330 59.450 58.000 0.201 0.000 1.282 447 F CB -1.510 37.654 39.000 0.273 0.000 1.010 447 F HN 0.790 nan 8.300 nan 0.000 0.485 448 S N -0.173 115.663 115.700 0.226 0.000 2.406 448 S HA 0.001 4.465 4.470 -0.009 0.000 0.228 448 S C 2.234 176.897 174.600 0.106 0.000 1.020 448 S CA 0.641 58.928 58.200 0.146 0.000 0.965 448 S CB -0.828 62.424 63.200 0.087 0.000 0.798 448 S HN 0.220 nan 8.310 nan 0.000 0.488 449 A N 2.625 125.481 122.820 0.061 0.000 1.898 449 A HA 0.012 4.327 4.320 -0.009 0.000 0.216 449 A C 2.390 180.008 177.584 0.057 0.000 1.181 449 A CA 1.197 53.260 52.037 0.042 0.000 0.620 449 A CB -0.561 18.442 19.000 0.004 0.000 0.819 449 A HN 0.550 nan 8.150 nan 0.000 0.442 450 R N -1.157 119.394 120.500 0.084 0.000 2.073 450 R HA -0.082 4.253 4.340 -0.009 0.000 0.234 450 R C 1.947 178.380 176.300 0.222 0.000 1.134 450 R CA 1.561 57.712 56.100 0.084 0.000 0.952 450 R CB -0.459 29.791 30.300 -0.083 0.000 0.850 450 R HN 0.499 nan 8.270 nan 0.000 0.433 451 I N 0.511 121.271 120.570 0.317 0.000 2.617 451 I HA -0.128 4.037 4.170 -0.009 0.000 0.256 451 I C 1.806 177.979 176.117 0.094 0.000 1.167 451 I CA 0.694 62.133 61.300 0.232 0.000 1.469 451 I CB -0.034 38.030 38.000 0.106 0.000 1.098 451 I HN 0.062 nan 8.210 nan 0.000 0.436 452 L N 0.557 121.813 121.223 0.055 0.000 2.046 452 L HA -0.156 4.179 4.340 -0.009 0.000 0.208 452 L C 2.586 179.407 176.870 -0.082 0.000 1.077 452 L CA 1.743 56.557 54.840 -0.043 0.000 0.747 452 L CB -0.718 41.313 42.059 -0.046 0.000 0.896 452 L HN 0.153 nan 8.230 nan 0.000 0.432 453 R N -1.202 119.281 120.500 -0.029 0.000 2.083 453 R HA -0.177 4.158 4.340 -0.009 0.000 0.237 453 R C 2.500 178.777 176.300 -0.039 0.000 1.137 453 R CA 1.538 57.614 56.100 -0.041 0.000 0.951 453 R CB -0.783 29.508 30.300 -0.015 0.000 0.851 453 R HN 0.456 nan 8.270 nan 0.000 0.434 454 S N 0.694 116.397 115.700 0.005 0.000 2.353 454 S HA -0.162 4.303 4.470 -0.009 0.000 0.222 454 S C 1.972 176.549 174.600 -0.039 0.000 1.035 454 S CA 1.410 59.609 58.200 -0.002 0.000 1.025 454 S CB -0.031 63.223 63.200 0.090 0.000 0.902 454 S HN 0.199 nan 8.310 nan 0.000 0.440 455 M N 0.349 119.925 119.600 -0.039 0.000 2.296 455 M HA 0.024 4.499 4.480 -0.009 0.000 0.265 455 M C 1.955 178.191 176.300 -0.106 0.000 1.064 455 M CA 1.091 56.356 55.300 -0.058 0.000 1.109 455 M CB -0.407 32.164 32.600 -0.048 0.000 1.396 455 M HN 0.347 nan 8.290 nan 0.000 0.430 456 I N 0.179 120.649 120.570 -0.166 0.000 2.226 456 I HA -0.292 3.873 4.170 -0.009 0.000 0.245 456 I C 1.793 177.863 176.117 -0.078 0.000 1.100 456 I CA 1.100 62.302 61.300 -0.163 0.000 1.374 456 I CB -0.457 37.423 38.000 -0.200 0.000 1.057 456 I HN 0.237 nan 8.210 nan 0.000 0.413 457 D N 0.168 120.527 120.400 -0.069 0.000 2.117 457 D HA -0.121 4.514 4.640 -0.009 0.000 0.198 457 D C 1.884 178.155 176.300 -0.048 0.000 0.982 457 D CA 2.080 56.048 54.000 -0.054 0.000 0.828 457 D CB -0.084 40.680 40.800 -0.061 0.000 0.967 457 D HN 0.400 nan 8.370 nan 0.000 0.464 458 T N -3.612 110.911 114.554 -0.052 0.000 3.144 458 T HA 0.494 4.838 4.350 -0.009 0.000 0.290 458 T C 0.841 175.532 174.700 -0.015 0.000 0.966 458 T CA 0.173 62.247 62.100 -0.044 0.000 0.907 458 T CB 0.875 69.697 68.868 -0.076 0.000 1.152 458 T HN 0.280 nan 8.240 nan 0.000 0.532 459 G N 1.622 110.418 108.800 -0.006 0.000 2.829 459 G HA2 -0.168 3.787 3.960 -0.009 0.000 0.628 459 G HA3 -0.168 3.787 3.960 -0.009 0.000 0.628 459 G C 0.479 175.410 174.900 0.051 0.000 1.412 459 G CA -0.340 44.778 45.100 0.030 0.000 0.864 459 G HN 0.343 nan 8.290 nan 0.000 0.544 460 I N 1.298 121.924 120.570 0.094 0.000 2.163 460 I HA -0.121 4.043 4.170 -0.009 0.000 0.243 460 I C 3.048 179.321 176.117 0.260 0.000 1.085 460 I CA 2.120 63.515 61.300 0.159 0.000 1.347 460 I CB -0.731 37.372 38.000 0.172 0.000 1.044 460 I HN 0.757 nan 8.210 nan 0.000 0.408 461 G N 0.629 109.573 108.800 0.240 0.000 2.480 461 G HA2 -0.208 3.747 3.960 -0.009 0.000 0.216 461 G HA3 -0.208 3.747 3.960 -0.009 0.000 0.216 461 G C 1.717 176.753 174.900 0.228 0.000 1.200 461 G CA 0.918 46.198 45.100 0.300 0.000 0.782 461 G HN 0.495 nan 8.290 nan 0.000 0.554 462 G N -0.280 108.576 108.800 0.093 0.000 2.408 462 G HA2 -0.098 3.857 3.960 -0.009 0.000 0.217 462 G HA3 -0.098 3.857 3.960 -0.009 0.000 0.217 462 G C 1.848 176.712 174.900 -0.060 0.000 1.150 462 G CA 1.732 46.841 45.100 0.014 0.000 0.776 462 G HN 0.395 nan 8.290 nan 0.000 0.542 463 T N 0.884 115.399 114.554 -0.065 0.000 2.674 463 T HA -0.049 4.296 4.350 -0.009 0.000 0.265 463 T C 2.510 177.092 174.700 -0.197 0.000 1.039 463 T CA 1.631 63.642 62.100 -0.148 0.000 1.150 463 T CB -0.638 68.198 68.868 -0.053 0.000 0.864 463 T HN 0.343 nan 8.240 nan 0.000 0.427 464 G N 1.485 110.121 108.800 -0.274 0.000 2.418 464 G HA2 -0.191 3.764 3.960 -0.009 0.000 0.217 464 G HA3 -0.191 3.764 3.960 -0.009 0.000 0.217 464 G C 1.616 176.170 174.900 -0.576 0.000 1.158 464 G CA 0.656 45.220 45.100 -0.893 0.000 0.771 464 G HN 0.433 nan 8.290 nan 0.000 0.545 465 K N 0.544 120.880 120.400 -0.106 0.000 2.097 465 K HA 0.010 4.324 4.320 -0.009 0.000 0.206 465 K C 2.904 179.456 176.600 -0.081 0.000 1.049 465 K CA 1.074 57.392 56.287 0.052 0.000 0.933 465 K CB -0.181 32.394 32.500 0.126 0.000 0.717 465 K HN 0.290 nan 8.250 nan 0.000 0.442 466 A N 0.736 123.449 122.820 -0.177 0.000 1.897 466 A HA -0.078 4.237 4.320 -0.009 0.000 0.215 466 A C 1.881 179.271 177.584 -0.323 0.000 1.181 466 A CA 0.958 52.843 52.037 -0.252 0.000 0.620 466 A CB -0.511 18.286 19.000 -0.339 0.000 0.821 466 A HN 0.125 nan 8.150 nan 0.000 0.443 467 F N 0.442 120.156 119.950 -0.394 0.000 2.134 467 F HA -0.069 4.451 4.527 -0.012 0.000 0.299 467 F C 2.816 178.228 175.800 -0.647 0.000 1.097 467 F CA 0.612 58.203 58.000 -0.682 0.000 1.264 467 F CB -0.839 37.751 39.000 -0.683 0.000 1.001 467 F HN 0.256 nan 8.300 nan 0.000 0.479 468 A N -0.310 122.409 122.820 -0.168 0.000 1.908 468 A HA -0.269 4.046 4.320 -0.009 0.000 0.218 468 A C 2.118 179.702 177.584 0.001 0.000 1.181 468 A CA 2.067 54.086 52.037 -0.031 0.000 0.627 468 A CB -0.811 18.214 19.000 0.042 0.000 0.818 468 A HN 0.369 nan 8.150 nan 0.000 0.445 469 E N 0.211 120.385 120.200 -0.043 0.000 2.028 469 E HA -0.022 4.323 4.350 -0.009 0.000 0.191 469 E C 2.037 178.620 176.600 -0.028 0.000 0.988 469 E CA 1.696 58.082 56.400 -0.024 0.000 0.799 469 E CB -0.550 29.127 29.700 -0.039 0.000 0.755 469 E HN 0.431 nan 8.360 nan 0.000 0.447 470 A N -0.207 122.556 122.820 -0.096 0.000 1.883 470 A HA -0.187 4.128 4.320 -0.009 0.000 0.217 470 A C 2.122 179.746 177.584 0.067 0.000 1.186 470 A CA 1.756 53.754 52.037 -0.065 0.000 0.624 470 A CB -1.063 17.847 19.000 -0.150 0.000 0.822 470 A HN 0.445 nan 8.150 nan 0.000 0.444 471 Y N -0.334 119.993 120.300 0.045 0.000 2.263 471 Y HA -0.099 4.443 4.550 -0.014 0.000 0.292 471 Y C 2.463 178.370 175.900 0.011 0.000 1.130 471 Y CA 0.886 58.995 58.100 0.016 0.000 1.179 471 Y CB -0.861 37.597 38.460 -0.004 0.000 0.998 471 Y HN 0.439 nan 8.280 nan 0.000 0.532 472 R N 0.672 121.274 120.500 0.169 0.000 2.091 472 R HA -0.183 4.151 4.340 -0.009 0.000 0.238 472 R C 1.675 178.011 176.300 0.061 0.000 1.136 472 R CA 1.916 58.074 56.100 0.096 0.000 0.959 472 R CB -0.190 30.151 30.300 0.068 0.000 0.856 472 R HN 0.268 nan 8.270 nan 0.000 0.437 473 N N 0.641 119.374 118.700 0.056 0.000 2.270 473 N HA -0.110 4.625 4.740 -0.009 0.000 0.181 473 N C 1.899 177.431 175.510 0.036 0.000 1.016 473 N CA 1.064 54.133 53.050 0.033 0.000 0.870 473 N CB -0.130 38.369 38.487 0.020 0.000 0.979 473 N HN 0.287 nan 8.380 nan 0.000 0.431 474 L N 0.703 121.965 121.223 0.065 0.000 1.976 474 L HA -0.106 4.229 4.340 -0.009 0.000 0.209 474 L C 2.276 179.157 176.870 0.018 0.000 1.071 474 L CA 1.011 55.879 54.840 0.048 0.000 0.746 474 L CB -0.569 41.536 42.059 0.076 0.000 0.890 474 L HN 0.079 nan 8.230 nan 0.000 0.432 475 L N -0.100 121.137 121.223 0.022 0.000 2.083 475 L HA -0.186 4.149 4.340 -0.009 0.000 0.209 475 L C 2.811 179.668 176.870 -0.022 0.000 1.083 475 L CA 1.288 56.124 54.840 -0.007 0.000 0.752 475 L CB -0.568 41.497 42.059 0.009 0.000 0.899 475 L HN 0.373 nan 8.230 nan 0.000 0.433 476 R N -0.432 120.058 120.500 -0.016 0.000 2.280 476 R HA -0.077 4.258 4.340 -0.009 0.000 0.207 476 R C 1.389 177.670 176.300 -0.031 0.000 1.043 476 R CA 0.905 56.983 56.100 -0.037 0.000 1.006 476 R CB -0.101 30.179 30.300 -0.035 0.000 0.885 476 R HN 0.346 nan 8.270 nan 0.000 0.467 477 E N 1.328 121.517 120.200 -0.018 0.000 2.290 477 E HA 0.050 4.395 4.350 -0.009 0.000 0.197 477 E C -0.219 176.373 176.600 -0.014 0.000 0.948 477 E CA 0.236 56.628 56.400 -0.014 0.000 0.895 477 E CB 0.265 29.961 29.700 -0.006 0.000 0.865 477 E HN 0.460 nan 8.360 nan 0.000 0.486 478 E N 2.862 123.052 120.200 -0.017 0.000 2.417 478 E HA 0.053 4.398 4.350 -0.009 0.000 0.261 478 E C -2.373 174.217 176.600 -0.017 0.000 1.000 478 E CA -1.495 54.893 56.400 -0.019 0.000 0.919 478 E CB 0.261 29.944 29.700 -0.029 0.000 0.955 478 E HN -0.062 nan 8.360 nan 0.000 0.455 479 P HA -0.047 nan 4.420 nan 0.000 0.268 479 P C -0.423 176.873 177.300 -0.007 0.000 1.204 479 P CA 0.117 63.215 63.100 -0.004 0.000 0.768 479 P CB 0.412 32.111 31.700 -0.003 0.000 0.842 480 L N 3.000 124.228 121.223 0.009 0.000 2.559 480 L HA -0.063 4.272 4.340 -0.009 0.000 0.282 480 L C 1.467 178.328 176.870 -0.015 0.000 1.232 480 L CA 0.831 55.676 54.840 0.008 0.000 0.885 480 L CB -0.072 42.024 42.059 0.062 0.000 1.131 480 L HN 0.549 nan 8.230 nan 0.000 0.498 481 E N 2.025 122.197 120.200 -0.046 0.000 2.332 481 E HA 0.103 4.448 4.350 -0.009 0.000 0.202 481 E C 1.427 177.989 176.600 -0.064 0.000 0.877 481 E CA 0.337 56.707 56.400 -0.050 0.000 0.979 481 E CB 0.605 30.273 29.700 -0.055 0.000 0.969 481 E HN 0.627 nan 8.360 nan 0.000 0.495 482 I N 0.542 121.041 120.570 -0.118 0.000 3.523 482 I HA 0.061 4.226 4.170 -0.009 0.000 0.244 482 I C 0.524 176.542 176.117 -0.164 0.000 1.110 482 I CA -0.054 61.171 61.300 -0.126 0.000 1.517 482 I CB 0.400 38.293 38.000 -0.178 0.000 1.505 482 I HN -0.101 nan 8.210 nan 0.000 0.460 483 L N 2.326 123.361 121.223 -0.313 0.000 2.439 483 L HA 0.184 4.519 4.340 -0.009 0.000 0.269 483 L C 0.046 176.841 176.870 -0.125 0.000 1.179 483 L CA -0.142 54.477 54.840 -0.369 0.000 0.828 483 L CB 0.095 41.676 42.059 -0.796 0.000 1.106 483 L HN 0.195 nan 8.230 nan 0.000 0.467 484 R N 0.976 121.428 120.500 -0.081 0.000 2.856 484 R HA 0.167 4.502 4.340 -0.009 0.000 0.258 484 R C 0.766 177.141 176.300 0.125 0.000 1.066 484 R CA -0.788 55.334 56.100 0.038 0.000 1.045 484 R CB 0.763 31.074 30.300 0.019 0.000 1.178 484 R HN 0.654 nan 8.270 nan 0.000 0.499 485 E N 1.317 121.620 120.200 0.170 0.000 2.130 485 E HA -0.270 4.075 4.350 -0.009 0.000 0.196 485 E C 0.991 177.677 176.600 0.143 0.000 0.998 485 E CA 2.145 58.675 56.400 0.216 0.000 0.806 485 E CB 0.207 30.038 29.700 0.219 0.000 0.738 485 E HN 0.659 nan 8.360 nan 0.000 0.459 486 E N 0.020 120.274 120.200 0.090 0.000 2.204 486 E HA -0.197 4.148 4.350 -0.009 0.000 0.194 486 E C 1.379 178.000 176.600 0.035 0.000 0.989 486 E CA 1.228 57.667 56.400 0.064 0.000 0.824 486 E CB -0.052 29.676 29.700 0.046 0.000 0.756 486 E HN 0.293 nan 8.360 nan 0.000 0.477 487 D N 0.419 120.812 120.400 -0.011 0.000 2.149 487 D HA -0.094 4.541 4.640 -0.009 0.000 0.201 487 D C 1.590 177.855 176.300 -0.059 0.000 0.972 487 D CA 0.874 54.840 54.000 -0.057 0.000 0.835 487 D CB -0.212 40.476 40.800 -0.186 0.000 0.966 487 D HN 0.265 nan 8.370 nan 0.000 0.476 488 F N 0.836 120.739 119.950 -0.078 0.000 2.206 488 F HA -0.101 4.425 4.527 -0.002 0.000 0.298 488 F C 2.535 178.303 175.800 -0.055 0.000 1.090 488 F CA 0.372 58.272 58.000 -0.167 0.000 1.323 488 F CB -0.603 37.744 39.000 -1.087 0.000 1.028 488 F HN -0.199 nan 8.300 nan 0.000 0.492 489 V N -0.057 119.936 119.914 0.132 0.000 2.343 489 V HA -0.294 3.821 4.120 -0.009 0.000 0.247 489 V C 2.545 178.685 176.094 0.077 0.000 1.051 489 V CA 1.797 64.177 62.300 0.133 0.000 1.036 489 V CB -1.258 30.638 31.823 0.122 0.000 0.654 489 V HN 0.351 nan 8.190 nan 0.000 0.451 490 A N -0.110 122.734 122.820 0.040 0.000 1.898 490 A HA -0.221 4.094 4.320 -0.009 0.000 0.216 490 A C 2.188 179.734 177.584 -0.064 0.000 1.181 490 A CA 1.904 53.939 52.037 -0.003 0.000 0.620 490 A CB -0.453 18.545 19.000 -0.004 0.000 0.819 490 A HN 0.524 nan 8.150 nan 0.000 0.442 491 E N 0.102 120.232 120.200 -0.117 0.000 2.208 491 E HA -0.136 4.208 4.350 -0.009 0.000 0.193 491 E C 2.089 178.552 176.600 -0.229 0.000 0.988 491 E CA 1.063 57.252 56.400 -0.352 0.000 0.828 491 E CB -0.289 28.932 29.700 -0.799 0.000 0.763 491 E HN 0.538 nan 8.360 nan 0.000 0.478 492 R N 0.472 120.986 120.500 0.023 0.000 2.073 492 R HA -0.156 4.179 4.340 -0.009 0.000 0.234 492 R C 1.953 178.285 176.300 0.054 0.000 1.134 492 R CA 1.871 58.047 56.100 0.127 0.000 0.952 492 R CB -0.161 30.250 30.300 0.185 0.000 0.850 492 R HN 0.242 nan 8.270 nan 0.000 0.433 493 E N -0.173 120.042 120.200 0.024 0.000 2.047 493 E HA -0.152 4.193 4.350 -0.009 0.000 0.191 493 E C 1.952 178.539 176.600 -0.022 0.000 0.987 493 E CA 1.265 57.670 56.400 0.009 0.000 0.799 493 E CB -0.120 29.586 29.700 0.010 0.000 0.752 493 E HN 0.460 nan 8.360 nan 0.000 0.449 494 A N 1.213 123.995 122.820 -0.062 0.000 1.930 494 A HA -0.194 4.121 4.320 -0.009 0.000 0.217 494 A C 2.316 179.845 177.584 -0.091 0.000 1.175 494 A CA 1.867 53.852 52.037 -0.087 0.000 0.627 494 A CB -0.617 18.303 19.000 -0.133 0.000 0.815 494 A HN 0.332 nan 8.150 nan 0.000 0.443 495 S N -0.222 115.413 115.700 -0.109 0.000 2.383 495 S HA -0.156 4.309 4.470 -0.009 0.000 0.227 495 S C 1.683 176.281 174.600 -0.005 0.000 1.026 495 S CA 1.346 59.504 58.200 -0.070 0.000 0.981 495 S CB -0.434 62.738 63.200 -0.046 0.000 0.818 495 S HN 0.648 nan 8.310 nan 0.000 0.472 496 E N 1.105 121.314 120.200 0.015 0.000 2.106 496 E HA -0.095 4.250 4.350 -0.009 0.000 0.192 496 E C 2.362 178.965 176.600 0.005 0.000 0.984 496 E CA 0.852 57.268 56.400 0.026 0.000 0.806 496 E CB -0.149 29.573 29.700 0.036 0.000 0.750 496 E HN 0.570 nan 8.360 nan 0.000 0.458 497 R N 1.089 121.584 120.500 -0.008 0.000 2.073 497 R HA -0.114 4.221 4.340 -0.009 0.000 0.234 497 R C 2.249 178.536 176.300 -0.020 0.000 1.134 497 R CA 1.325 57.416 56.100 -0.014 0.000 0.952 497 R CB 0.012 30.300 30.300 -0.020 0.000 0.850 497 R HN 0.025 nan 8.270 nan 0.000 0.433 498 R N 0.201 120.683 120.500 -0.030 0.000 2.105 498 R HA -0.210 4.125 4.340 -0.009 0.000 0.239 498 R C 2.481 178.765 176.300 -0.026 0.000 1.135 498 R CA 1.973 58.053 56.100 -0.033 0.000 0.967 498 R CB -0.352 29.921 30.300 -0.045 0.000 0.861 498 R HN 0.473 nan 8.270 nan 0.000 0.442 499 Q N 0.949 120.740 119.800 -0.016 0.000 2.046 499 Q HA -0.228 4.107 4.340 -0.009 0.000 0.200 499 Q C 2.001 177.990 176.000 -0.019 0.000 0.975 499 Q CA 1.545 57.340 55.803 -0.013 0.000 0.836 499 Q CB 0.105 28.849 28.738 0.009 0.000 0.896 499 Q HN 0.355 nan 8.270 nan 0.000 0.428 500 Q N 0.282 120.074 119.800 -0.013 0.000 2.096 500 Q HA -0.211 4.124 4.340 -0.009 0.000 0.204 500 Q C 1.822 177.810 176.000 -0.021 0.000 0.982 500 Q CA 1.993 57.787 55.803 -0.015 0.000 0.850 500 Q CB 0.081 28.813 28.738 -0.010 0.000 0.901 500 Q HN 0.449 nan 8.270 nan 0.000 0.422 501 E N -0.277 119.910 120.200 -0.022 0.000 2.106 501 E HA -0.164 4.181 4.350 -0.009 0.000 0.192 501 E C 1.919 178.501 176.600 -0.030 0.000 0.984 501 E CA 1.056 57.442 56.400 -0.023 0.000 0.806 501 E CB -0.034 29.653 29.700 -0.021 0.000 0.750 501 E HN 0.399 nan 8.360 nan 0.000 0.458 502 M N 0.406 119.983 119.600 -0.038 0.000 2.159 502 M HA -0.166 4.309 4.480 -0.009 0.000 0.263 502 M C 1.945 178.205 176.300 -0.066 0.000 1.063 502 M CA 1.429 56.696 55.300 -0.055 0.000 1.110 502 M CB -0.101 32.459 32.600 -0.067 0.000 1.374 502 M HN 0.042 nan 8.290 nan 0.000 0.411 503 E N 0.385 120.551 120.200 -0.057 0.000 2.106 503 E HA -0.132 4.213 4.350 -0.009 0.000 0.192 503 E C 2.090 178.662 176.600 -0.046 0.000 0.984 503 E CA 1.238 57.602 56.400 -0.059 0.000 0.806 503 E CB -0.131 29.541 29.700 -0.047 0.000 0.750 503 E HN 0.517 nan 8.360 nan 0.000 0.458 504 A N 1.113 123.913 122.820 -0.033 0.000 1.970 504 A HA 0.075 4.389 4.320 -0.009 0.000 0.216 504 A C 2.278 179.850 177.584 -0.020 0.000 1.170 504 A CA 1.200 53.223 52.037 -0.022 0.000 0.645 504 A CB -0.262 18.728 19.000 -0.016 0.000 0.816 504 A HN 0.260 nan 8.150 nan 0.000 0.447 505 A N -0.204 122.601 122.820 -0.025 0.000 2.119 505 A HA 0.084 4.399 4.320 -0.009 0.000 0.216 505 A C 0.343 177.917 177.584 -0.017 0.000 1.152 505 A CA 0.326 52.353 52.037 -0.017 0.000 0.708 505 A CB -0.324 18.666 19.000 -0.016 0.000 0.805 505 A HN 0.394 nan 8.150 nan 0.000 0.460 506 D N 0.142 120.518 120.400 -0.040 0.000 2.472 506 D HA 0.185 4.820 4.640 -0.009 0.000 0.237 506 D C 1.405 177.704 176.300 -0.000 0.000 1.141 506 D CA 1.306 55.279 54.000 -0.045 0.000 0.875 506 D CB 1.139 41.886 40.800 -0.088 0.000 1.192 506 D HN 0.400 nan 8.370 nan 0.000 0.450 507 T N -1.475 113.099 114.554 0.033 0.000 2.955 507 T HA 0.147 4.492 4.350 -0.009 0.000 0.251 507 T C 0.530 175.270 174.700 0.067 0.000 1.002 507 T CA -0.251 61.877 62.100 0.046 0.000 0.970 507 T CB 0.411 69.310 68.868 0.051 0.000 1.091 507 T HN 0.214 nan 8.240 nan 0.000 0.495 508 E N 3.094 123.355 120.200 0.102 0.000 2.191 508 E HA 0.446 4.790 4.350 -0.009 0.000 0.278 508 E C -2.611 174.070 176.600 0.134 0.000 0.972 508 E CA -2.740 53.741 56.400 0.135 0.000 0.804 508 E CB 1.503 31.333 29.700 0.216 0.000 1.110 508 E HN 0.244 nan 8.360 nan 0.000 0.394 509 P HA -0.100 nan 4.420 nan 0.000 0.268 509 P C 0.222 177.656 177.300 0.225 0.000 1.208 509 P CA 0.020 63.207 63.100 0.145 0.000 0.777 509 P CB 0.557 32.326 31.700 0.115 0.000 0.875 510 F N 2.922 122.927 119.950 0.092 0.000 2.091 510 F HA -0.248 4.275 4.527 -0.008 0.000 0.299 510 F C 2.341 178.292 175.800 0.253 0.000 1.103 510 F CA 2.288 60.380 58.000 0.153 0.000 1.228 510 F CB -1.146 37.903 39.000 0.081 0.000 0.984 510 F HN 0.413 nan 8.300 nan 0.000 0.477 511 A N -0.168 122.705 122.820 0.088 0.000 1.903 511 A HA -0.214 4.101 4.320 -0.009 0.000 0.219 511 A C 2.356 179.931 177.584 -0.014 0.000 1.191 511 A CA 2.530 54.562 52.037 -0.009 0.000 0.638 511 A CB -1.461 17.580 19.000 0.070 0.000 0.823 511 A HN 0.313 nan 8.150 nan 0.000 0.451 512 V N -2.494 117.456 119.914 0.061 0.000 2.283 512 V HA -0.224 3.891 4.120 -0.009 0.000 0.243 512 V C 2.159 178.305 176.094 0.085 0.000 1.039 512 V CA 1.712 64.050 62.300 0.063 0.000 1.016 512 V CB -1.056 30.818 31.823 0.084 0.000 0.650 512 V HN 0.861 nan 8.190 nan 0.000 0.449 513 W N 0.504 121.780 121.300 -0.040 0.000 2.321 513 W HA -0.275 4.380 4.660 -0.008 0.000 0.306 513 W C 2.167 178.672 176.519 -0.023 0.000 1.217 513 W CA 2.020 59.365 57.345 0.000 0.000 1.257 513 W CB -0.284 29.191 29.460 0.025 0.000 1.145 513 W HN 0.218 nan 8.180 nan 0.000 0.509 514 L N 1.376 122.609 121.223 0.016 0.000 2.046 514 L HA -0.182 4.153 4.340 -0.009 0.000 0.208 514 L C 2.224 178.985 176.870 -0.181 0.000 1.077 514 L CA 2.393 57.124 54.840 -0.180 0.000 0.747 514 L CB -1.199 40.611 42.059 -0.415 0.000 0.896 514 L HN 0.071 nan 8.230 nan 0.000 0.432 515 E N -0.154 119.964 120.200 -0.136 0.000 2.130 515 E HA -0.276 4.069 4.350 -0.009 0.000 0.196 515 E C 1.690 178.178 176.600 -0.186 0.000 0.998 515 E CA 1.671 57.999 56.400 -0.120 0.000 0.806 515 E CB -0.163 29.489 29.700 -0.079 0.000 0.738 515 E HN 0.595 nan 8.360 nan 0.000 0.459 516 K N -0.450 119.781 120.400 -0.282 0.000 2.458 516 K HA -0.024 4.290 4.320 -0.009 0.000 0.194 516 K C 0.635 176.814 176.600 -0.701 0.000 1.024 516 K CA 0.745 56.778 56.287 -0.424 0.000 1.108 516 K CB 0.348 32.594 32.500 -0.423 0.000 0.846 516 K HN 0.235 nan 8.250 nan 0.000 0.518 517 H N -0.587 118.175 119.070 -0.512 0.000 3.535 517 H HA 0.278 4.829 4.556 -0.008 0.000 0.260 517 H C 0.491 175.690 175.328 -0.215 0.000 1.173 517 H CA -0.001 55.725 56.048 -0.536 0.000 1.168 517 H CB 1.045 30.143 29.762 -1.106 0.000 1.568 517 H HN 0.294 nan 8.280 nan 0.000 0.602 518 A N 0.000 122.812 122.820 -0.014 0.000 2.254 518 A HA 0.000 4.315 4.320 -0.009 0.000 0.244 518 A CA 0.000 52.100 52.037 0.106 0.000 0.836 518 A CB 0.000 19.035 19.000 0.059 0.000 0.831 518 A HN 0.000 nan 8.150 nan 0.000 0.486