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 2i3s_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQIVQIEQAP KDYISDIKII PSKSLLLITS WDGSLTVYKF DIQAKNVDLL DATA SEQUENCE QSLRYKHPLL CCNFIDNTDL QIYVGTVQGE ILKVDLIGSP SFQALTNNEA DATA SEQUENCE NLGICRICKY GDDKLIAASW DGLIEVIDPR NYGDGVIAVK NLNSXXXXXX DATA SEQUENCE NKIFTMDTNS SRLIVGMNNS QVQWFRLPLC EDDNGTIEES GLKYQIRDVA DATA SEQUENCE LLPKEQEGYA CSSIDGRVAV EFFDDQGDDY NSSKRFAFRC HRLNLKDTNL DATA SEQUENCE AYPVNSIEFS PRHKFLYTAG SDGIISCWNL QTRKKIKNFA KFNEDSVVKI DATA SEQUENCE ACSDNILCLA TSDDTFKTNA AIDQTIELNA SSIYIIFDYE 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 0.000 176.414 176.300 0.190 0.000 1.140 1 M CA 0.000 55.418 55.300 0.197 0.000 0.988 1 M CB 0.000 32.723 32.600 0.205 0.000 1.302 2 Q N 4.626 124.569 119.800 0.238 0.000 2.304 2 Q HA 0.625 4.971 4.340 0.011 0.000 0.270 2 Q C -1.373 174.800 176.000 0.287 0.000 1.035 2 Q CA -0.437 55.499 55.803 0.223 0.000 0.781 2 Q CB 2.629 31.470 28.738 0.171 0.000 1.261 2 Q HN 0.856 nan 8.270 nan 0.000 0.444 3 I N 2.811 123.519 120.570 0.231 0.000 2.336 3 I HA 0.403 4.580 4.170 0.011 0.000 0.292 3 I C -0.315 175.952 176.117 0.250 0.000 0.991 3 I CA -0.833 60.608 61.300 0.235 0.000 1.227 3 I CB 1.618 39.750 38.000 0.220 0.000 1.366 3 I HN 0.136 nan 8.210 nan 0.000 0.466 4 V N 6.067 126.136 119.914 0.260 0.000 2.487 4 V HA 0.305 4.432 4.120 0.011 0.000 0.298 4 V C -0.197 175.975 176.094 0.130 0.000 1.028 4 V CA -0.687 61.741 62.300 0.214 0.000 0.860 4 V CB 1.731 33.725 31.823 0.285 0.000 0.991 4 V HN 0.748 nan 8.190 nan 0.000 0.427 5 Q N 3.274 123.106 119.800 0.054 0.000 2.243 5 Q HA 0.544 4.891 4.340 0.011 0.000 0.252 5 Q C -0.942 174.933 176.000 -0.209 0.000 0.909 5 Q CA -0.725 54.940 55.803 -0.230 0.000 0.922 5 Q CB 1.488 30.053 28.738 -0.289 0.000 1.215 5 Q HN 0.623 nan 8.270 nan 0.000 0.427 6 I N 3.993 124.373 120.570 -0.316 0.000 2.556 6 I HA -0.064 4.113 4.170 0.011 0.000 0.284 6 I C 1.010 177.038 176.117 -0.148 0.000 1.114 6 I CA 0.669 61.832 61.300 -0.230 0.000 1.418 6 I CB 1.086 38.857 38.000 -0.380 0.000 1.394 6 I HN 0.837 nan 8.210 nan 0.000 0.552 7 E N 3.772 123.944 120.200 -0.047 0.000 2.072 7 E HA -0.108 4.249 4.350 0.011 0.000 0.190 7 E C -0.002 176.603 176.600 0.008 0.000 0.982 7 E CA 0.865 57.255 56.400 -0.016 0.000 0.803 7 E CB 0.119 29.830 29.700 0.017 0.000 0.755 7 E HN 0.496 nan 8.360 nan 0.000 0.453 8 Q N 0.267 120.105 119.800 0.064 0.000 2.506 8 Q HA 0.502 4.849 4.340 0.011 0.000 0.242 8 Q C -1.060 175.029 176.000 0.150 0.000 1.060 8 Q CA -0.207 55.650 55.803 0.091 0.000 0.826 8 Q CB 1.685 30.482 28.738 0.098 0.000 1.169 8 Q HN 0.067 nan 8.270 nan 0.000 0.521 9 A N 3.419 126.288 122.820 0.082 0.000 2.355 9 A HA 0.839 5.165 4.320 0.011 0.000 0.324 9 A C -2.390 175.245 177.584 0.085 0.000 1.117 9 A CA -1.633 50.464 52.037 0.100 0.000 0.785 9 A CB 0.770 19.763 19.000 -0.012 0.000 1.254 9 A HN 0.321 nan 8.150 nan 0.000 0.453 10 P HA 0.072 nan 4.420 nan 0.000 0.266 10 P C 0.342 177.691 177.300 0.081 0.000 1.193 10 P CA -0.114 63.045 63.100 0.099 0.000 0.770 10 P CB 0.621 32.395 31.700 0.124 0.000 0.836 11 K N 0.647 121.095 120.400 0.080 0.000 2.067 11 K HA 0.023 4.350 4.320 0.011 0.000 0.203 11 K C 0.729 177.384 176.600 0.091 0.000 1.048 11 K CA 0.942 57.271 56.287 0.070 0.000 0.954 11 K CB -0.453 32.084 32.500 0.062 0.000 0.737 11 K HN 0.500 nan 8.250 nan 0.000 0.444 12 D N 0.311 120.786 120.400 0.125 0.000 2.354 12 D HA -0.095 4.552 4.640 0.011 0.000 0.238 12 D C -0.358 176.079 176.300 0.229 0.000 1.250 12 D CA -0.081 54.023 54.000 0.173 0.000 0.911 12 D CB 0.235 41.169 40.800 0.223 0.000 1.163 12 D HN -0.083 nan 8.370 nan 0.000 0.456 13 Y N 0.847 121.199 120.300 0.087 0.000 2.810 13 Y HA -0.003 4.554 4.550 0.011 0.000 0.332 13 Y C 0.331 176.392 175.900 0.269 0.000 1.243 13 Y CA 0.575 58.728 58.100 0.089 0.000 1.537 13 Y CB 0.118 38.468 38.460 -0.184 0.000 1.265 13 Y HN 0.163 nan 8.280 nan 0.000 0.572 14 I N 6.470 127.155 120.570 0.192 0.000 2.325 14 I HA 0.032 4.209 4.170 0.011 0.000 0.291 14 I C 0.974 177.310 176.117 0.366 0.000 1.019 14 I CA 0.161 61.599 61.300 0.231 0.000 1.302 14 I CB 1.228 39.260 38.000 0.053 0.000 1.401 14 I HN 0.808 nan 8.210 nan 0.000 0.485 15 S N 2.974 118.931 115.700 0.428 0.000 2.470 15 S HA 0.118 4.594 4.470 0.011 0.000 0.222 15 S C 0.295 175.036 174.600 0.235 0.000 1.024 15 S CA 0.030 58.483 58.200 0.422 0.000 0.931 15 S CB 0.269 63.643 63.200 0.290 0.000 0.791 15 S HN 0.710 nan 8.310 nan 0.000 0.513 16 D N -0.629 119.865 120.400 0.158 0.000 2.648 16 D HA 0.548 5.195 4.640 0.011 0.000 0.244 16 D C -1.898 174.456 176.300 0.090 0.000 1.244 16 D CA -0.535 53.532 54.000 0.112 0.000 0.772 16 D CB 1.684 42.542 40.800 0.096 0.000 1.379 16 D HN 0.231 nan 8.370 nan 0.000 0.428 17 I N 1.696 122.309 120.570 0.072 0.000 2.571 17 I HA 0.369 4.545 4.170 0.011 0.000 0.289 17 I C -0.563 175.602 176.117 0.080 0.000 1.115 17 I CA -0.790 60.543 61.300 0.056 0.000 1.045 17 I CB 1.971 39.967 38.000 -0.007 0.000 1.238 17 I HN -0.063 nan 8.210 nan 0.000 0.424 18 K N 6.795 127.265 120.400 0.117 0.000 2.443 18 K HA 0.647 4.974 4.320 0.011 0.000 0.252 18 K C -1.081 175.620 176.600 0.168 0.000 0.933 18 K CA -0.600 55.799 56.287 0.187 0.000 0.792 18 K CB 3.061 35.742 32.500 0.302 0.000 1.185 18 K HN 0.519 nan 8.250 nan 0.000 0.425 19 I N 3.507 124.189 120.570 0.186 0.000 2.392 19 I HA 0.393 4.570 4.170 0.011 0.000 0.295 19 I C 0.267 176.479 176.117 0.159 0.000 0.985 19 I CA -0.750 60.646 61.300 0.161 0.000 1.221 19 I CB 1.207 39.283 38.000 0.127 0.000 1.366 19 I HN 0.362 nan 8.210 nan 0.000 0.467 20 I N 8.111 128.686 120.570 0.007 0.000 2.479 20 I HA 0.211 4.388 4.170 0.011 0.000 0.279 20 I C -1.724 174.393 176.117 -0.000 0.000 1.102 20 I CA -1.588 59.613 61.300 -0.166 0.000 1.196 20 I CB 0.735 38.420 38.000 -0.524 0.000 1.427 20 I HN 0.353 nan 8.210 nan 0.000 0.503 21 P HA -0.280 nan 4.420 nan 0.000 0.214 21 P C 1.805 179.130 177.300 0.042 0.000 1.172 21 P CA 1.809 64.987 63.100 0.130 0.000 0.925 21 P CB 0.098 31.888 31.700 0.150 0.000 0.793 22 S N -1.038 114.682 115.700 0.033 0.000 2.440 22 S HA -0.180 4.296 4.470 0.011 0.000 0.240 22 S C 1.373 175.943 174.600 -0.051 0.000 1.014 22 S CA 1.353 59.556 58.200 0.004 0.000 0.980 22 S CB -0.910 62.303 63.200 0.022 0.000 0.775 22 S HN 0.264 nan 8.310 nan 0.000 0.499 23 K N 0.295 120.634 120.400 -0.101 0.000 2.447 23 K HA 0.331 4.657 4.320 0.011 0.000 0.205 23 K C -0.105 176.335 176.600 -0.268 0.000 1.059 23 K CA 0.255 56.451 56.287 -0.152 0.000 1.065 23 K CB 0.672 33.086 32.500 -0.142 0.000 0.885 23 K HN 0.220 nan 8.250 nan 0.000 0.545 24 S N 1.424 116.898 115.700 -0.377 0.000 3.559 24 S HA -0.161 4.315 4.470 0.011 0.000 0.369 24 S C -0.139 173.943 174.600 -0.863 0.000 0.987 24 S CA 0.548 58.153 58.200 -0.992 0.000 1.187 24 S CB -1.318 61.276 63.200 -1.010 0.000 0.914 24 S HN 0.320 nan 8.310 nan 0.000 0.480 25 L N 0.271 121.311 121.223 -0.305 0.000 2.330 25 L HA 0.770 5.117 4.340 0.011 0.000 0.271 25 L C -0.190 176.774 176.870 0.157 0.000 1.013 25 L CA -1.003 53.790 54.840 -0.077 0.000 0.816 25 L CB 1.349 43.329 42.059 -0.131 0.000 1.287 25 L HN 0.166 nan 8.230 nan 0.000 0.435 26 L N 2.931 124.281 121.223 0.212 0.000 2.376 26 L HA 0.534 4.880 4.340 0.011 0.000 0.275 26 L C -0.918 176.061 176.870 0.181 0.000 0.987 26 L CA -0.091 54.883 54.840 0.223 0.000 0.828 26 L CB 1.727 43.945 42.059 0.264 0.000 1.249 26 L HN 0.354 nan 8.230 nan 0.000 0.409 27 L N 5.673 126.971 121.223 0.125 0.000 2.296 27 L HA 0.602 4.949 4.340 0.011 0.000 0.286 27 L C -0.785 176.170 176.870 0.141 0.000 1.023 27 L CA -0.534 54.375 54.840 0.115 0.000 0.812 27 L CB 1.590 43.704 42.059 0.093 0.000 1.223 27 L HN 0.369 nan 8.230 nan 0.000 0.421 28 I N 2.338 123.004 120.570 0.160 0.000 2.498 28 I HA 0.398 4.574 4.170 0.011 0.000 0.290 28 I C 0.201 176.399 176.117 0.136 0.000 1.032 28 I CA -0.314 61.081 61.300 0.158 0.000 1.073 28 I CB 2.110 40.249 38.000 0.232 0.000 1.251 28 I HN 0.557 nan 8.210 nan 0.000 0.426 29 T N 1.600 116.227 114.554 0.122 0.000 2.918 29 T HA 0.755 5.111 4.350 0.011 0.000 0.286 29 T C -0.258 174.523 174.700 0.136 0.000 1.026 29 T CA -0.785 61.379 62.100 0.106 0.000 1.031 29 T CB 2.478 71.385 68.868 0.064 0.000 1.046 29 T HN 0.543 nan 8.240 nan 0.000 0.479 30 S N -0.216 115.561 115.700 0.128 0.000 2.618 30 S HA 0.433 4.909 4.470 0.011 0.000 0.277 30 S C -0.769 173.944 174.600 0.188 0.000 1.138 30 S CA -0.843 57.488 58.200 0.218 0.000 0.844 30 S CB 0.909 64.234 63.200 0.208 0.000 1.127 30 S HN 0.819 nan 8.310 nan 0.000 0.474 31 W N 1.577 122.953 121.300 0.126 0.000 2.961 31 W HA 0.077 4.745 4.660 0.013 0.000 0.240 31 W C 1.491 178.049 176.519 0.065 0.000 1.305 31 W CA 0.608 58.004 57.345 0.085 0.000 1.465 31 W CB -0.115 29.386 29.460 0.070 0.000 1.135 31 W HN 0.800 nan 8.180 nan 0.000 0.688 32 D N -1.389 119.157 120.400 0.242 0.000 2.349 32 D HA 0.102 4.749 4.640 0.011 0.000 0.224 32 D C 1.887 178.247 176.300 0.100 0.000 1.029 32 D CA 0.785 54.879 54.000 0.156 0.000 0.879 32 D CB -0.474 40.406 40.800 0.132 0.000 0.906 32 D HN 0.136 nan 8.370 nan 0.000 0.528 33 G N 0.046 108.893 108.800 0.078 0.000 2.157 33 G HA2 -0.252 3.714 3.960 0.011 0.000 0.248 33 G HA3 -0.252 3.714 3.960 0.011 0.000 0.248 33 G C 0.279 175.202 174.900 0.039 0.000 0.979 33 G CA 0.377 45.496 45.100 0.032 0.000 0.650 33 G HN 0.847 nan 8.290 nan 0.000 0.529 34 S N -0.684 115.064 115.700 0.080 0.000 2.617 34 S HA 0.817 5.294 4.470 0.011 0.000 0.283 34 S C -0.434 174.243 174.600 0.129 0.000 1.189 34 S CA -0.594 57.677 58.200 0.117 0.000 1.036 34 S CB 2.516 65.778 63.200 0.104 0.000 1.014 34 S HN 1.512 nan 8.310 nan 0.000 0.522 35 L N 2.047 123.373 121.223 0.173 0.000 2.343 35 L HA 0.658 5.005 4.340 0.011 0.000 0.278 35 L C -0.788 176.126 176.870 0.073 0.000 0.996 35 L CA 0.108 55.034 54.840 0.144 0.000 0.831 35 L CB 1.626 43.805 42.059 0.200 0.000 1.232 35 L HN 0.881 nan 8.230 nan 0.000 0.413 36 T N 4.408 118.988 114.554 0.043 0.000 2.807 36 T HA 0.648 5.005 4.350 0.011 0.000 0.279 36 T C -0.669 173.957 174.700 -0.123 0.000 0.993 36 T CA -0.463 61.589 62.100 -0.080 0.000 0.970 36 T CB 1.698 70.509 68.868 -0.094 0.000 0.950 36 T HN 0.349 nan 8.240 nan 0.000 0.441 37 V N 3.981 123.750 119.914 -0.243 0.000 2.398 37 V HA 0.511 4.638 4.120 0.011 0.000 0.286 37 V C -1.146 174.776 176.094 -0.286 0.000 1.026 37 V CA -0.817 61.386 62.300 -0.163 0.000 0.868 37 V CB 0.523 32.279 31.823 -0.113 0.000 0.982 37 V HN 0.807 nan 8.190 nan 0.000 0.443 38 Y N 2.864 123.179 120.300 0.025 0.000 2.524 38 Y HA 0.738 5.295 4.550 0.012 0.000 0.344 38 Y C 0.039 175.976 175.900 0.062 0.000 1.012 38 Y CA -1.076 57.053 58.100 0.049 0.000 1.068 38 Y CB 2.102 40.607 38.460 0.074 0.000 1.249 38 Y HN 0.498 nan 8.280 nan 0.000 0.468 39 K N 2.501 123.037 120.400 0.226 0.000 2.345 39 K HA 0.606 4.932 4.320 0.011 0.000 0.255 39 K C -1.712 175.003 176.600 0.192 0.000 0.934 39 K CA -0.586 55.754 56.287 0.088 0.000 0.801 39 K CB 0.669 33.172 32.500 0.004 0.000 1.137 39 K HN 0.486 nan 8.250 nan 0.000 0.424 40 F N 0.152 120.168 119.950 0.110 0.000 2.598 40 F HA 0.665 5.199 4.527 0.012 0.000 0.327 40 F C -0.786 175.115 175.800 0.169 0.000 1.057 40 F CA -1.109 56.994 58.000 0.172 0.000 0.957 40 F CB 1.557 40.673 39.000 0.195 0.000 1.278 40 F HN 0.385 nan 8.300 nan 0.000 0.484 41 D N 2.412 123.080 120.400 0.446 0.000 2.469 41 D HA 0.248 4.895 4.640 0.011 0.000 0.251 41 D C 0.897 177.358 176.300 0.269 0.000 1.173 41 D CA -0.539 53.599 54.000 0.230 0.000 0.882 41 D CB 1.176 42.020 40.800 0.073 0.000 1.129 41 D HN 0.745 nan 8.370 nan 0.000 0.549 42 I N 0.816 121.621 120.570 0.392 0.000 2.567 42 I HA -0.142 4.035 4.170 0.011 0.000 0.257 42 I C 1.711 177.885 176.117 0.095 0.000 1.184 42 I CA 0.869 62.395 61.300 0.376 0.000 1.451 42 I CB 0.055 38.283 38.000 0.381 0.000 1.089 42 I HN 0.319 nan 8.210 nan 0.000 0.441 43 Q N 1.705 121.523 119.800 0.031 0.000 2.200 43 Q HA 0.094 4.441 4.340 0.011 0.000 0.197 43 Q C 2.269 178.218 176.000 -0.084 0.000 0.953 43 Q CA 1.104 56.899 55.803 -0.013 0.000 0.851 43 Q CB 0.003 28.745 28.738 0.008 0.000 0.938 43 Q HN 0.584 nan 8.270 nan 0.000 0.488 44 A N 0.477 123.236 122.820 -0.102 0.000 2.218 44 A HA 0.078 4.404 4.320 0.011 0.000 0.209 44 A C 0.042 177.476 177.584 -0.251 0.000 1.168 44 A CA 0.323 52.285 52.037 -0.125 0.000 0.804 44 A CB -0.083 18.876 19.000 -0.070 0.000 0.834 44 A HN 0.421 nan 8.150 nan 0.000 0.482 45 K N 0.433 120.533 120.400 -0.500 0.000 3.393 45 K HA -0.193 4.134 4.320 0.011 0.000 0.272 45 K C -0.506 175.727 176.600 -0.612 0.000 1.004 45 K CA 1.044 56.650 56.287 -1.135 0.000 0.764 45 K CB -2.104 29.900 32.500 -0.827 0.000 1.373 45 K HN 1.006 nan 8.250 nan 0.000 0.458 46 N N -1.734 116.824 118.700 -0.237 0.000 2.647 46 N HA 0.709 5.455 4.740 0.011 0.000 0.266 46 N C -1.479 174.172 175.510 0.236 0.000 1.373 46 N CA -1.185 51.892 53.050 0.046 0.000 0.807 46 N CB 2.632 41.129 38.487 0.016 0.000 1.513 46 N HN -0.022 nan 8.380 nan 0.000 0.505 47 V N 0.029 120.069 119.914 0.210 0.000 2.841 47 V HA 0.486 4.613 4.120 0.011 0.000 0.310 47 V C -1.849 174.356 176.094 0.185 0.000 1.090 47 V CA -0.469 61.974 62.300 0.238 0.000 0.930 47 V CB 2.078 34.022 31.823 0.203 0.000 1.014 47 V HN 0.835 nan 8.190 nan 0.000 0.425 48 D N 4.132 124.657 120.400 0.208 0.000 2.575 48 D HA 0.371 5.018 4.640 0.011 0.000 0.236 48 D C -0.992 175.439 176.300 0.218 0.000 1.075 48 D CA -0.346 53.756 54.000 0.169 0.000 0.860 48 D CB 2.592 43.450 40.800 0.096 0.000 1.475 48 D HN 0.509 nan 8.370 nan 0.000 0.474 49 L N 2.070 123.381 121.223 0.146 0.000 2.315 49 L HA 0.116 4.463 4.340 0.011 0.000 0.283 49 L C 0.060 176.883 176.870 -0.078 0.000 1.089 49 L CA 0.021 54.847 54.840 -0.023 0.000 0.833 49 L CB 0.483 42.520 42.059 -0.037 0.000 1.170 49 L HN 0.321 nan 8.230 nan 0.000 0.442 50 L N 3.417 124.555 121.223 -0.141 0.000 2.286 50 L HA 0.380 4.727 4.340 0.011 0.000 0.203 50 L C 0.606 177.404 176.870 -0.119 0.000 1.068 50 L CA 0.885 55.665 54.840 -0.100 0.000 0.811 50 L CB -0.428 41.583 42.059 -0.081 0.000 0.989 50 L HN 0.863 nan 8.230 nan 0.000 0.467 51 Q N -1.891 117.805 119.800 -0.173 0.000 2.702 51 Q HA 0.429 4.775 4.340 0.011 0.000 0.289 51 Q C -1.598 174.309 176.000 -0.156 0.000 0.923 51 Q CA -0.375 55.346 55.803 -0.137 0.000 0.787 51 Q CB 1.690 30.363 28.738 -0.108 0.000 1.476 51 Q HN -0.093 nan 8.270 nan 0.000 0.402 52 S N 2.512 118.154 115.700 -0.096 0.000 2.614 52 S HA 0.654 5.130 4.470 0.011 0.000 0.275 52 S C -1.778 172.823 174.600 0.001 0.000 1.161 52 S CA -0.621 57.547 58.200 -0.054 0.000 0.969 52 S CB 0.937 64.109 63.200 -0.047 0.000 1.059 52 S HN 0.458 nan 8.310 nan 0.000 0.482 53 L N 4.226 125.483 121.223 0.058 0.000 2.346 53 L HA 0.640 4.986 4.340 0.011 0.000 0.276 53 L C 0.232 177.300 176.870 0.330 0.000 1.006 53 L CA -0.487 54.438 54.840 0.141 0.000 0.817 53 L CB 1.593 43.639 42.059 -0.021 0.000 1.272 53 L HN 0.777 nan 8.230 nan 0.000 0.421 54 R N 1.663 122.364 120.500 0.334 0.000 2.494 54 R HA 0.454 4.800 4.340 0.011 0.000 0.305 54 R C -1.502 174.909 176.300 0.186 0.000 0.959 54 R CA -0.515 55.722 56.100 0.228 0.000 0.864 54 R CB 1.627 31.992 30.300 0.109 0.000 1.159 54 R HN 0.491 nan 8.270 nan 0.000 0.446 55 Y N 2.883 123.012 120.300 -0.286 0.000 2.488 55 Y HA 0.180 4.737 4.550 0.011 0.000 0.325 55 Y C 1.005 176.732 175.900 -0.289 0.000 1.204 55 Y CA -0.659 57.107 58.100 -0.558 0.000 1.229 55 Y CB 1.477 39.283 38.460 -1.089 0.000 1.274 55 Y HN 0.626 nan 8.280 nan 0.000 0.493 56 K N 0.453 120.278 120.400 -0.959 0.000 2.211 56 K HA -0.043 4.284 4.320 0.011 0.000 0.203 56 K C -0.499 175.896 176.600 -0.342 0.000 1.050 56 K CA 1.387 57.278 56.287 -0.659 0.000 0.945 56 K CB -0.223 31.753 32.500 -0.873 0.000 0.732 56 K HN 0.680 nan 8.250 nan 0.000 0.451 57 H N 0.555 119.488 119.070 -0.227 0.000 2.621 57 H HA 0.323 4.886 4.556 0.011 0.000 0.360 57 H C -2.596 172.718 175.328 -0.024 0.000 1.163 57 H CA -3.078 52.943 56.048 -0.046 0.000 1.194 57 H CB 1.813 31.583 29.762 0.014 0.000 1.649 57 H HN -0.108 nan 8.280 nan 0.000 0.532 58 P HA -0.064 nan 4.420 nan 0.000 0.264 58 P C -0.672 176.456 177.300 -0.286 0.000 1.183 58 P CA 0.527 63.538 63.100 -0.148 0.000 0.763 58 P CB 0.538 32.072 31.700 -0.277 0.000 0.807 59 L N 4.199 125.256 121.223 -0.276 0.000 2.289 59 L HA 0.300 4.647 4.340 0.011 0.000 0.285 59 L C 1.346 177.989 176.870 -0.377 0.000 1.049 59 L CA -0.409 54.274 54.840 -0.262 0.000 0.804 59 L CB 0.957 42.940 42.059 -0.126 0.000 1.195 59 L HN 0.374 nan 8.230 nan 0.000 0.428 60 L N 2.568 123.572 121.223 -0.365 0.000 2.556 60 L HA 0.199 4.546 4.340 0.011 0.000 0.226 60 L C 0.402 177.204 176.870 -0.113 0.000 1.089 60 L CA 0.117 54.767 54.840 -0.318 0.000 0.864 60 L CB 0.435 42.248 42.059 -0.411 0.000 1.067 60 L HN 0.779 nan 8.230 nan 0.000 0.477 61 C N -2.447 116.797 119.300 -0.093 0.000 3.295 61 C HA 0.755 5.221 4.460 0.011 0.000 0.341 61 C C -0.570 174.427 174.990 0.013 0.000 1.418 61 C CA -1.611 57.396 59.018 -0.018 0.000 1.240 61 C CB 1.226 28.946 27.740 -0.034 0.000 1.562 61 C HN 0.402 nan 8.230 nan 0.000 0.457 62 C N 1.057 120.392 119.300 0.058 0.000 3.312 62 C HA 0.954 5.421 4.460 0.011 0.000 0.332 62 C C -1.303 173.767 174.990 0.133 0.000 1.340 62 C CA -0.116 58.964 59.018 0.104 0.000 1.265 62 C CB 1.170 28.984 27.740 0.124 0.000 1.563 62 C HN 1.411 nan 8.230 nan 0.000 0.471 63 N N -0.848 117.963 118.700 0.185 0.000 3.339 63 N HA 0.795 5.542 4.740 0.011 0.000 0.275 63 N C -1.667 174.024 175.510 0.302 0.000 1.514 63 N CA 0.053 53.207 53.050 0.174 0.000 0.879 63 N CB 1.996 40.483 38.487 -0.000 0.000 1.557 63 N HN 1.173 nan 8.380 nan 0.000 0.524 64 F N -0.833 119.187 119.950 0.117 0.000 2.741 64 F HA 0.714 5.248 4.527 0.011 0.000 0.313 64 F C -1.524 174.341 175.800 0.109 0.000 1.153 64 F CA -0.930 57.152 58.000 0.137 0.000 0.931 64 F CB 1.081 40.134 39.000 0.088 0.000 1.335 64 F HN 0.195 nan 8.300 nan 0.000 0.460 65 I N 1.589 122.321 120.570 0.271 0.000 2.447 65 I HA 0.295 4.471 4.170 0.011 0.000 0.287 65 I C -1.492 174.791 176.117 0.276 0.000 1.023 65 I CA -0.379 61.010 61.300 0.148 0.000 1.083 65 I CB 1.763 39.827 38.000 0.107 0.000 1.245 65 I HN 0.573 nan 8.210 nan 0.000 0.434 66 D N 6.208 126.777 120.400 0.282 0.000 2.458 66 D HA 0.339 4.986 4.640 0.011 0.000 0.258 66 D C -0.320 176.054 176.300 0.123 0.000 1.134 66 D CA -0.060 54.080 54.000 0.234 0.000 0.915 66 D CB 0.643 41.629 40.800 0.310 0.000 1.028 66 D HN 0.402 nan 8.370 nan 0.000 0.508 67 N N 0.534 119.282 118.700 0.081 0.000 2.129 67 N HA 0.115 4.862 4.740 0.011 0.000 0.125 67 N C 1.304 176.832 175.510 0.031 0.000 1.571 67 N CA -0.056 53.021 53.050 0.045 0.000 1.136 67 N CB -0.333 38.171 38.487 0.028 0.000 1.205 67 N HN 0.135 nan 8.380 nan 0.000 0.298 68 T N 1.396 115.962 114.554 0.019 0.000 2.635 68 T HA -0.139 4.217 4.350 0.011 0.000 0.267 68 T C 0.060 174.766 174.700 0.011 0.000 1.040 68 T CA 1.809 63.915 62.100 0.010 0.000 1.156 68 T CB -0.461 68.410 68.868 0.005 0.000 0.863 68 T HN 0.624 nan 8.240 nan 0.000 0.430 69 D N -0.858 119.552 120.400 0.017 0.000 2.531 69 D HA 0.521 5.167 4.640 0.011 0.000 0.244 69 D C -1.227 175.091 176.300 0.030 0.000 1.090 69 D CA -0.966 53.041 54.000 0.011 0.000 0.989 69 D CB 0.614 41.414 40.800 -0.001 0.000 1.433 69 D HN 0.025 nan 8.370 nan 0.000 0.492 70 L N 0.197 121.429 121.223 0.015 0.000 2.290 70 L HA 0.370 4.717 4.340 0.011 0.000 0.284 70 L C -0.949 175.940 176.870 0.032 0.000 1.078 70 L CA 0.455 55.316 54.840 0.034 0.000 0.815 70 L CB 0.529 42.575 42.059 -0.021 0.000 1.162 70 L HN 0.405 nan 8.230 nan 0.000 0.435 71 Q N 5.905 125.764 119.800 0.099 0.000 2.309 71 Q HA 0.577 4.924 4.340 0.011 0.000 0.270 71 Q C -1.059 175.022 176.000 0.134 0.000 1.023 71 Q CA -0.458 55.382 55.803 0.062 0.000 0.758 71 Q CB 2.413 31.234 28.738 0.138 0.000 1.247 71 Q HN 0.689 nan 8.270 nan 0.000 0.455 72 I N -0.947 119.602 120.570 -0.035 0.000 2.603 72 I HA 0.651 4.828 4.170 0.011 0.000 0.300 72 I C -1.641 174.382 176.117 -0.158 0.000 1.017 72 I CA -0.568 60.778 61.300 0.076 0.000 1.098 72 I CB 1.106 39.154 38.000 0.080 0.000 1.279 72 I HN 0.409 nan 8.210 nan 0.000 0.437 73 Y N 4.586 124.926 120.300 0.067 0.000 2.536 73 Y HA 0.806 5.363 4.550 0.011 0.000 0.347 73 Y C -0.133 175.788 175.900 0.036 0.000 1.000 73 Y CA -0.847 57.275 58.100 0.037 0.000 1.051 73 Y CB 2.159 40.631 38.460 0.020 0.000 1.259 73 Y HN 0.621 nan 8.280 nan 0.000 0.468 74 V N -1.158 118.851 119.914 0.157 0.000 3.130 74 V HA 1.077 5.204 4.120 0.011 0.000 0.310 74 V C -0.415 175.670 176.094 -0.015 0.000 1.158 74 V CA -0.951 61.387 62.300 0.063 0.000 1.029 74 V CB 1.713 33.565 31.823 0.049 0.000 1.057 74 V HN 0.954 nan 8.190 nan 0.000 0.436 75 G N 0.577 109.330 108.800 -0.078 0.000 2.482 75 G HA2 0.722 4.689 3.960 0.011 0.000 0.317 75 G HA3 0.722 4.689 3.960 0.011 0.000 0.317 75 G C -0.386 174.390 174.900 -0.207 0.000 1.241 75 G CA -0.052 44.964 45.100 -0.139 0.000 0.967 75 G HN 1.417 nan 8.290 nan 0.000 0.482 76 T N -1.418 113.007 114.554 -0.215 0.000 2.940 76 T HA 0.367 4.724 4.350 0.011 0.000 0.288 76 T C 1.117 175.654 174.700 -0.271 0.000 1.033 76 T CA -0.395 61.576 62.100 -0.215 0.000 1.033 76 T CB 1.719 70.540 68.868 -0.079 0.000 1.079 76 T HN 0.661 nan 8.240 nan 0.000 0.496 77 V N 1.153 120.877 119.914 -0.316 0.000 2.867 77 V HA -0.061 4.066 4.120 0.011 0.000 0.260 77 V C 1.793 177.800 176.094 -0.145 0.000 1.099 77 V CA 1.636 63.750 62.300 -0.309 0.000 1.122 77 V CB -0.707 30.931 31.823 -0.307 0.000 0.708 77 V HN 0.861 nan 8.190 nan 0.000 0.490 78 Q N -0.392 119.339 119.800 -0.115 0.000 2.320 78 Q HA 0.234 4.580 4.340 0.011 0.000 0.201 78 Q C 1.605 177.590 176.000 -0.024 0.000 0.910 78 Q CA 0.751 56.516 55.803 -0.063 0.000 0.946 78 Q CB 0.490 29.188 28.738 -0.067 0.000 1.062 78 Q HN 0.821 nan 8.270 nan 0.000 0.503 79 G N 1.055 109.810 108.800 -0.076 0.000 2.176 79 G HA2 -0.241 3.726 3.960 0.011 0.000 0.253 79 G HA3 -0.241 3.726 3.960 0.011 0.000 0.253 79 G C -0.068 174.798 174.900 -0.057 0.000 0.979 79 G CA -0.012 45.044 45.100 -0.073 0.000 0.641 79 G HN 0.383 nan 8.290 nan 0.000 0.530 80 E N -0.328 119.847 120.200 -0.041 0.000 2.319 80 E HA 0.619 4.976 4.350 0.011 0.000 0.268 80 E C -0.036 176.518 176.600 -0.076 0.000 1.050 80 E CA -0.514 55.864 56.400 -0.035 0.000 0.878 80 E CB 1.497 31.195 29.700 -0.003 0.000 1.066 80 E HN 0.332 nan 8.360 nan 0.000 0.406 81 I N 3.307 123.851 120.570 -0.044 0.000 2.382 81 I HA 0.240 4.417 4.170 0.011 0.000 0.286 81 I C -0.693 175.434 176.117 0.016 0.000 1.002 81 I CA -0.467 60.824 61.300 -0.016 0.000 1.135 81 I CB 0.767 38.773 38.000 0.009 0.000 1.288 81 I HN 0.216 nan 8.210 nan 0.000 0.448 82 L N 6.356 127.580 121.223 0.001 0.000 2.329 82 L HA 0.522 4.869 4.340 0.011 0.000 0.279 82 L C -0.082 176.816 176.870 0.047 0.000 1.014 82 L CA -0.800 54.042 54.840 0.005 0.000 0.814 82 L CB 1.641 43.630 42.059 -0.116 0.000 1.257 82 L HN 0.504 nan 8.230 nan 0.000 0.424 83 K N 2.164 122.541 120.400 -0.038 0.000 2.234 83 K HA 0.493 4.819 4.320 0.011 0.000 0.282 83 K C -0.939 175.483 176.600 -0.296 0.000 1.039 83 K CA -0.509 55.550 56.287 -0.380 0.000 0.928 83 K CB 1.362 33.681 32.500 -0.303 0.000 1.039 83 K HN 0.387 nan 8.250 nan 0.000 0.470 84 V N 3.490 123.171 119.914 -0.388 0.000 2.539 84 V HA 0.159 4.285 4.120 0.011 0.000 0.292 84 V C -0.347 175.556 176.094 -0.318 0.000 1.045 84 V CA -0.553 61.535 62.300 -0.354 0.000 0.945 84 V CB 1.532 33.179 31.823 -0.294 0.000 0.993 84 V HN 0.813 nan 8.190 nan 0.000 0.464 85 D N 3.364 123.569 120.400 -0.325 0.000 2.469 85 D HA 0.340 4.986 4.640 0.011 0.000 0.251 85 D C 0.265 176.423 176.300 -0.236 0.000 1.173 85 D CA -0.476 53.386 54.000 -0.231 0.000 0.882 85 D CB 1.809 42.501 40.800 -0.180 0.000 1.129 85 D HN 0.214 nan 8.370 nan 0.000 0.549 86 L N 3.727 124.837 121.223 -0.190 0.000 2.376 86 L HA 0.118 4.465 4.340 0.011 0.000 0.219 86 L C 1.768 178.561 176.870 -0.129 0.000 1.133 86 L CA 0.993 55.734 54.840 -0.165 0.000 0.816 86 L CB -0.363 41.615 42.059 -0.134 0.000 0.933 86 L HN 0.561 nan 8.230 nan 0.000 0.449 87 I N -2.051 118.451 120.570 -0.114 0.000 3.196 87 I HA 0.212 4.389 4.170 0.011 0.000 0.248 87 I C 1.603 177.672 176.117 -0.080 0.000 1.105 87 I CA 0.425 61.673 61.300 -0.087 0.000 1.482 87 I CB -0.650 37.308 38.000 -0.071 0.000 1.400 87 I HN 0.152 nan 8.210 nan 0.000 0.464 88 G N 0.333 109.085 108.800 -0.080 0.000 2.525 88 G HA2 0.457 4.424 3.960 0.011 0.000 0.287 88 G HA3 0.457 4.424 3.960 0.011 0.000 0.287 88 G C -0.680 174.176 174.900 -0.073 0.000 1.350 88 G CA -0.152 44.908 45.100 -0.066 0.000 1.039 88 G HN 0.207 nan 8.290 nan 0.000 0.513 89 S N 0.718 116.387 115.700 -0.051 0.000 2.536 89 S HA 0.626 5.103 4.470 0.011 0.000 0.298 89 S C -2.154 172.429 174.600 -0.027 0.000 1.083 89 S CA -0.691 57.484 58.200 -0.040 0.000 0.995 89 S CB 1.831 65.017 63.200 -0.023 0.000 1.058 89 S HN 0.740 nan 8.310 nan 0.000 0.488 90 P HA 0.345 nan 4.420 nan 0.000 0.272 90 P C 0.268 177.536 177.300 -0.054 0.000 1.223 90 P CA -0.349 62.752 63.100 0.001 0.000 0.784 90 P CB 0.825 32.554 31.700 0.047 0.000 0.923 91 S N 0.294 115.946 115.700 -0.080 0.000 2.383 91 S HA 0.021 4.498 4.470 0.011 0.000 0.227 91 S C 0.480 174.763 174.600 -0.529 0.000 1.026 91 S CA 0.941 58.953 58.200 -0.314 0.000 0.981 91 S CB -0.417 62.567 63.200 -0.359 0.000 0.818 91 S HN 0.458 nan 8.310 nan 0.000 0.472 92 F N 0.802 120.753 119.950 0.001 0.000 2.495 92 F HA 0.594 5.127 4.527 0.011 0.000 0.327 92 F C -0.077 175.708 175.800 -0.024 0.000 1.103 92 F CA -1.059 56.915 58.000 -0.043 0.000 0.949 92 F CB 1.625 40.598 39.000 -0.046 0.000 1.142 92 F HN -0.156 nan 8.300 nan 0.000 0.457 93 Q N 2.715 122.577 119.800 0.104 0.000 2.303 93 Q HA 0.696 5.043 4.340 0.011 0.000 0.267 93 Q C -1.241 174.790 176.000 0.052 0.000 1.011 93 Q CA -0.626 55.216 55.803 0.065 0.000 0.740 93 Q CB 1.793 30.541 28.738 0.017 0.000 1.250 93 Q HN 0.800 nan 8.270 nan 0.000 0.458 94 A N 5.012 127.867 122.820 0.059 0.000 2.477 94 A HA 0.431 4.758 4.320 0.011 0.000 0.246 94 A C -0.394 177.222 177.584 0.053 0.000 1.078 94 A CA -0.272 51.791 52.037 0.042 0.000 0.770 94 A CB 0.125 19.158 19.000 0.055 0.000 1.011 94 A HN 0.839 nan 8.150 nan 0.000 0.494 95 L N 2.140 123.398 121.223 0.059 0.000 2.418 95 L HA 0.365 4.712 4.340 0.011 0.000 0.265 95 L C 1.274 178.168 176.870 0.040 0.000 1.143 95 L CA -0.518 54.364 54.840 0.069 0.000 0.809 95 L CB 1.121 43.236 42.059 0.093 0.000 1.124 95 L HN 0.934 nan 8.230 nan 0.000 0.456 96 T N -1.863 112.712 114.554 0.035 0.000 2.824 96 T HA 0.234 4.591 4.350 0.011 0.000 0.277 96 T C 0.623 175.319 174.700 -0.006 0.000 0.975 96 T CA -0.606 61.503 62.100 0.015 0.000 0.966 96 T CB 0.990 69.866 68.868 0.014 0.000 1.054 96 T HN 0.678 nan 8.240 nan 0.000 0.533 97 N N -0.326 118.363 118.700 -0.019 0.000 2.741 97 N HA -0.165 4.582 4.740 0.011 0.000 0.251 97 N C -0.586 174.898 175.510 -0.043 0.000 1.112 97 N CA 0.665 53.691 53.050 -0.041 0.000 0.750 97 N CB -1.689 36.754 38.487 -0.073 0.000 1.119 97 N HN 0.777 nan 8.380 nan 0.000 0.561 98 N N 1.608 120.293 118.700 -0.026 0.000 2.442 98 N HA 0.079 4.826 4.740 0.011 0.000 0.265 98 N C 0.671 176.164 175.510 -0.027 0.000 1.138 98 N CA 0.410 53.443 53.050 -0.028 0.000 0.956 98 N CB 0.495 38.973 38.487 -0.016 0.000 1.067 98 N HN 0.248 nan 8.380 nan 0.000 0.474 99 E N 1.228 121.407 120.200 -0.035 0.000 2.481 99 E HA 0.179 4.535 4.350 0.011 0.000 0.198 99 E C -0.016 176.572 176.600 -0.021 0.000 1.027 99 E CA -0.321 56.063 56.400 -0.028 0.000 0.900 99 E CB 0.471 30.150 29.700 -0.036 0.000 0.993 99 E HN 0.601 nan 8.360 nan 0.000 0.482 100 A N 1.686 124.491 122.820 -0.025 0.000 2.477 100 A HA 0.083 4.409 4.320 0.011 0.000 0.246 100 A C 0.523 178.107 177.584 0.001 0.000 1.078 100 A CA -0.137 51.890 52.037 -0.017 0.000 0.770 100 A CB 0.169 19.146 19.000 -0.038 0.000 1.011 100 A HN 0.127 nan 8.150 nan 0.000 0.494 101 N N 1.201 119.913 118.700 0.020 0.000 2.234 101 N HA 0.315 5.062 4.740 0.011 0.000 0.227 101 N C -0.625 174.924 175.510 0.066 0.000 1.151 101 N CA 0.340 53.411 53.050 0.034 0.000 0.865 101 N CB 0.259 38.766 38.487 0.032 0.000 1.066 101 N HN 0.611 nan 8.380 nan 0.000 0.515 102 L N -1.311 119.959 121.223 0.079 0.000 2.630 102 L HA 0.469 4.816 4.340 0.011 0.000 0.258 102 L C 0.436 177.336 176.870 0.051 0.000 1.072 102 L CA -1.332 53.608 54.840 0.165 0.000 0.885 102 L CB 1.474 43.722 42.059 0.314 0.000 1.502 102 L HN -0.064 nan 8.230 nan 0.000 0.406 103 G N 1.157 109.970 108.800 0.021 0.000 2.464 103 G HA2 0.193 4.160 3.960 0.011 0.000 0.231 103 G HA3 0.193 4.160 3.960 0.011 0.000 0.231 103 G C -0.216 174.270 174.900 -0.690 0.000 1.267 103 G CA -0.354 44.429 45.100 -0.529 0.000 0.863 103 G HN 0.253 nan 8.290 nan 0.000 0.559 104 I N 2.725 122.978 120.570 -0.528 0.000 2.308 104 I HA 0.064 4.240 4.170 0.011 0.000 0.293 104 I C 1.657 177.472 176.117 -0.503 0.000 1.078 104 I CA -0.882 60.180 61.300 -0.397 0.000 1.292 104 I CB 0.166 38.020 38.000 -0.243 0.000 1.423 104 I HN 0.700 nan 8.210 nan 0.000 0.493 105 C N 5.540 124.527 119.300 -0.522 0.000 2.533 105 C HA 0.318 4.785 4.460 0.011 0.000 0.272 105 C C 0.983 175.902 174.990 -0.120 0.000 1.371 105 C CA -0.135 58.657 59.018 -0.376 0.000 1.758 105 C CB -0.213 27.366 27.740 -0.268 0.000 1.972 105 C HN 0.679 nan 8.230 nan 0.000 0.522 106 R N 0.097 120.536 120.500 -0.101 0.000 2.629 106 R HA 0.635 4.982 4.340 0.011 0.000 0.266 106 R C -1.789 174.481 176.300 -0.050 0.000 1.051 106 R CA -0.530 55.548 56.100 -0.037 0.000 0.895 106 R CB 1.501 31.805 30.300 0.008 0.000 1.246 106 R HN 0.347 nan 8.270 nan 0.000 0.459 107 I N 1.615 122.168 120.570 -0.029 0.000 2.497 107 I HA 0.342 4.518 4.170 0.011 0.000 0.284 107 I C -0.469 175.631 176.117 -0.030 0.000 1.060 107 I CA -0.587 60.690 61.300 -0.038 0.000 1.071 107 I CB 1.887 39.873 38.000 -0.023 0.000 1.216 107 I HN 0.394 nan 8.210 nan 0.000 0.442 108 C N 4.543 123.818 119.300 -0.042 0.000 2.401 108 C HA 0.513 4.979 4.460 0.011 0.000 0.356 108 C C 0.297 175.260 174.990 -0.045 0.000 1.192 108 C CA -1.053 57.944 59.018 -0.035 0.000 2.028 108 C CB 1.638 29.366 27.740 -0.021 0.000 2.344 108 C HN 0.547 nan 8.230 nan 0.000 0.525 109 K N 1.305 121.678 120.400 -0.045 0.000 2.355 109 K HA 0.149 4.476 4.320 0.011 0.000 0.270 109 K C -0.841 175.803 176.600 0.074 0.000 1.003 109 K CA 0.372 56.636 56.287 -0.039 0.000 0.957 109 K CB 0.217 32.677 32.500 -0.067 0.000 0.939 109 K HN 0.932 nan 8.250 nan 0.000 0.482 110 Y N 0.739 120.987 120.300 -0.087 0.000 2.535 110 Y HA 0.288 4.845 4.550 0.011 0.000 0.341 110 Y C 0.472 176.336 175.900 -0.060 0.000 1.041 110 Y CA -0.049 58.013 58.100 -0.063 0.000 1.307 110 Y CB 0.559 38.977 38.460 -0.070 0.000 1.095 110 Y HN 0.975 nan 8.280 nan 0.000 0.534 111 G N 4.383 113.226 108.800 0.072 0.000 2.562 111 G HA2 -0.370 3.597 3.960 0.011 0.000 0.250 111 G HA3 -0.370 3.597 3.960 0.011 0.000 0.250 111 G C -0.110 174.749 174.900 -0.068 0.000 1.269 111 G CA 0.591 45.646 45.100 -0.074 0.000 0.919 111 G HN 0.672 nan 8.290 nan 0.000 0.574 112 D N 0.869 121.216 120.400 -0.089 0.000 2.367 112 D HA 0.247 4.894 4.640 0.011 0.000 0.207 112 D C 1.360 177.620 176.300 -0.067 0.000 1.034 112 D CA 1.152 55.117 54.000 -0.059 0.000 0.861 112 D CB 0.295 41.070 40.800 -0.041 0.000 0.943 112 D HN 0.553 nan 8.370 nan 0.000 0.515 113 D N -0.622 119.713 120.400 -0.109 0.000 2.539 113 D HA 0.094 4.741 4.640 0.011 0.000 0.232 113 D C 0.159 176.382 176.300 -0.129 0.000 1.256 113 D CA -0.117 53.824 54.000 -0.099 0.000 0.810 113 D CB 0.274 41.012 40.800 -0.104 0.000 1.090 113 D HN -0.019 nan 8.370 nan 0.000 0.519 114 K N -0.118 120.193 120.400 -0.147 0.000 2.409 114 K HA 0.763 5.089 4.320 0.011 0.000 0.252 114 K C -0.836 175.740 176.600 -0.039 0.000 1.036 114 K CA -0.886 55.325 56.287 -0.126 0.000 0.871 114 K CB 2.551 34.936 32.500 -0.191 0.000 1.374 114 K HN -0.138 nan 8.250 nan 0.000 0.459 115 L N 1.127 122.335 121.223 -0.025 0.000 2.415 115 L HA 0.605 4.952 4.340 0.011 0.000 0.256 115 L C -1.151 175.716 176.870 -0.005 0.000 1.010 115 L CA -0.978 53.839 54.840 -0.038 0.000 0.826 115 L CB 2.111 44.066 42.059 -0.172 0.000 1.405 115 L HN 0.474 nan 8.230 nan 0.000 0.410 116 I N 1.114 121.653 120.570 -0.051 0.000 2.499 116 I HA 0.626 4.802 4.170 0.011 0.000 0.288 116 I C -0.363 175.692 176.117 -0.103 0.000 1.048 116 I CA -0.493 60.745 61.300 -0.103 0.000 1.062 116 I CB 2.144 40.013 38.000 -0.218 0.000 1.238 116 I HN 0.637 nan 8.210 nan 0.000 0.426 117 A N 4.763 127.522 122.820 -0.102 0.000 2.320 117 A HA 0.958 5.285 4.320 0.011 0.000 0.334 117 A C -0.636 176.888 177.584 -0.101 0.000 1.147 117 A CA -0.489 51.491 52.037 -0.095 0.000 0.820 117 A CB 1.520 20.466 19.000 -0.090 0.000 1.218 117 A HN 0.804 nan 8.150 nan 0.000 0.482 118 A N 0.906 123.669 122.820 -0.095 0.000 2.414 118 A HA 0.787 5.114 4.320 0.011 0.000 0.306 118 A C -0.019 177.500 177.584 -0.108 0.000 1.054 118 A CA 0.054 52.039 52.037 -0.085 0.000 0.724 118 A CB 1.221 20.191 19.000 -0.051 0.000 1.267 118 A HN 1.940 nan 8.150 nan 0.000 0.418 119 S N 0.791 116.442 115.700 -0.083 0.000 2.621 119 S HA 0.516 4.993 4.470 0.011 0.000 0.302 119 S C 0.306 174.930 174.600 0.040 0.000 1.093 119 S CA -0.620 57.521 58.200 -0.098 0.000 1.017 119 S CB 0.681 63.846 63.200 -0.058 0.000 1.077 119 S HN 0.715 nan 8.310 nan 0.000 0.517 120 W N 1.798 123.121 121.300 0.038 0.000 2.350 120 W HA -0.071 4.596 4.660 0.011 0.000 0.289 120 W C 1.288 177.815 176.519 0.013 0.000 1.215 120 W CA 1.689 59.073 57.345 0.064 0.000 1.236 120 W CB -0.889 28.641 29.460 0.116 0.000 1.130 120 W HN 0.910 nan 8.180 nan 0.000 0.541 121 D N -1.128 119.411 120.400 0.232 0.000 2.324 121 D HA 0.122 4.768 4.640 0.011 0.000 0.235 121 D C 1.613 177.945 176.300 0.053 0.000 1.095 121 D CA 0.949 55.020 54.000 0.118 0.000 0.871 121 D CB -0.612 40.245 40.800 0.096 0.000 0.906 121 D HN 0.207 nan 8.370 nan 0.000 0.522 122 G N -0.136 108.691 108.800 0.045 0.000 2.132 122 G HA2 -0.220 3.746 3.960 0.011 0.000 0.228 122 G HA3 -0.220 3.746 3.960 0.011 0.000 0.228 122 G C -0.319 174.569 174.900 -0.020 0.000 1.000 122 G CA -0.040 45.064 45.100 0.007 0.000 0.693 122 G HN 0.307 nan 8.290 nan 0.000 0.515 123 L N 0.379 121.585 121.223 -0.029 0.000 2.325 123 L HA 0.758 5.105 4.340 0.011 0.000 0.279 123 L C 0.580 177.395 176.870 -0.092 0.000 1.054 123 L CA -0.720 54.083 54.840 -0.061 0.000 0.804 123 L CB 1.663 43.691 42.059 -0.052 0.000 1.200 123 L HN 0.161 nan 8.230 nan 0.000 0.436 124 I N 2.652 123.141 120.570 -0.136 0.000 2.410 124 I HA 0.364 4.540 4.170 0.011 0.000 0.286 124 I C -0.621 175.401 176.117 -0.158 0.000 1.009 124 I CA -0.425 60.770 61.300 -0.175 0.000 1.111 124 I CB 1.302 39.130 38.000 -0.288 0.000 1.262 124 I HN 0.617 nan 8.210 nan 0.000 0.443 125 E N 5.725 125.850 120.200 -0.125 0.000 2.266 125 E HA 0.540 4.897 4.350 0.011 0.000 0.268 125 E C -1.191 175.374 176.600 -0.059 0.000 0.879 125 E CA -0.938 55.408 56.400 -0.091 0.000 0.762 125 E CB 3.275 32.930 29.700 -0.076 0.000 1.199 125 E HN 0.174 nan 8.360 nan 0.000 0.422 126 V N 3.438 123.358 119.914 0.009 0.000 2.509 126 V HA 0.305 4.432 4.120 0.011 0.000 0.284 126 V C 0.003 176.196 176.094 0.166 0.000 1.047 126 V CA -0.401 61.970 62.300 0.119 0.000 0.952 126 V CB 0.870 32.855 31.823 0.270 0.000 0.988 126 V HN 0.575 nan 8.190 nan 0.000 0.469 127 I N 4.155 124.754 120.570 0.048 0.000 2.355 127 I HA 0.414 4.591 4.170 0.011 0.000 0.288 127 I C -0.713 175.330 176.117 -0.124 0.000 0.999 127 I CA -0.058 61.197 61.300 -0.075 0.000 1.163 127 I CB 1.545 39.327 38.000 -0.365 0.000 1.316 127 I HN 0.568 nan 8.210 nan 0.000 0.454 128 D N 9.104 129.398 120.400 -0.177 0.000 2.517 128 D HA 0.218 4.865 4.640 0.011 0.000 0.263 128 D C -1.730 174.390 176.300 -0.299 0.000 1.233 128 D CA -1.907 51.866 54.000 -0.378 0.000 0.849 128 D CB 1.513 41.823 40.800 -0.817 0.000 1.261 128 D HN 0.123 nan 8.370 nan 0.000 0.516 129 P HA -0.202 nan 4.420 nan 0.000 0.217 129 P C 1.243 178.514 177.300 -0.048 0.000 1.151 129 P CA 0.869 63.965 63.100 -0.006 0.000 0.849 129 P CB 0.487 32.242 31.700 0.091 0.000 0.787 130 R N -1.069 119.371 120.500 -0.101 0.000 2.115 130 R HA -0.019 4.327 4.340 0.011 0.000 0.230 130 R C 2.223 178.460 176.300 -0.105 0.000 1.111 130 R CA 1.104 57.150 56.100 -0.090 0.000 0.976 130 R CB -0.283 29.958 30.300 -0.098 0.000 0.870 130 R HN 0.301 nan 8.270 nan 0.000 0.445 131 N N -0.928 117.652 118.700 -0.200 0.000 2.513 131 N HA -0.018 4.729 4.740 0.011 0.000 0.196 131 N C 1.301 176.814 175.510 0.004 0.000 1.041 131 N CA 0.933 53.890 53.050 -0.156 0.000 0.916 131 N CB 0.025 38.342 38.487 -0.283 0.000 1.172 131 N HN 0.146 nan 8.380 nan 0.000 0.444 132 Y N 1.194 121.492 120.300 -0.003 0.000 2.519 132 Y HA 0.292 4.849 4.550 0.011 0.000 0.287 132 Y C 1.940 177.848 175.900 0.012 0.000 1.128 132 Y CA -0.046 58.055 58.100 0.002 0.000 1.282 132 Y CB -0.807 37.651 38.460 -0.003 0.000 1.027 132 Y HN 0.107 nan 8.280 nan 0.000 0.551 133 G N 0.687 109.565 108.800 0.130 0.000 2.531 133 G HA2 -0.309 3.658 3.960 0.011 0.000 0.274 133 G HA3 -0.309 3.658 3.960 0.011 0.000 0.274 133 G C -0.069 174.908 174.900 0.129 0.000 1.159 133 G CA 0.239 45.399 45.100 0.100 0.000 0.969 133 G HN 0.264 nan 8.290 nan 0.000 0.554 134 D N 3.053 123.518 120.400 0.108 0.000 3.038 134 D HA 0.474 5.120 4.640 0.011 0.000 0.243 134 D C 0.781 177.145 176.300 0.107 0.000 1.245 134 D CA 1.233 55.301 54.000 0.113 0.000 0.871 134 D CB -0.204 40.642 40.800 0.076 0.000 1.089 134 D HN 0.871 nan 8.370 nan 0.000 0.464 135 G N -0.786 108.092 108.800 0.130 0.000 2.695 135 G HA2 0.563 4.530 3.960 0.011 0.000 0.290 135 G HA3 0.563 4.530 3.960 0.011 0.000 0.290 135 G C -0.520 174.445 174.900 0.108 0.000 1.410 135 G CA -0.578 44.573 45.100 0.085 0.000 0.844 135 G HN 0.056 nan 8.290 nan 0.000 0.478 136 V N -2.322 117.600 119.914 0.012 0.000 3.229 136 V HA 0.847 4.973 4.120 0.011 0.000 0.310 136 V C -0.761 175.204 176.094 -0.214 0.000 1.206 136 V CA -1.280 61.015 62.300 -0.009 0.000 1.051 136 V CB 1.991 33.805 31.823 -0.015 0.000 1.183 136 V HN 0.624 nan 8.190 nan 0.000 0.466 137 I N 1.277 121.717 120.570 -0.216 0.000 2.548 137 I HA 0.556 4.733 4.170 0.011 0.000 0.287 137 I C 0.224 176.257 176.117 -0.140 0.000 1.103 137 I CA -0.587 60.540 61.300 -0.288 0.000 1.049 137 I CB 1.292 38.991 38.000 -0.501 0.000 1.232 137 I HN 1.005 nan 8.210 nan 0.000 0.429 138 A N 6.045 128.790 122.820 -0.125 0.000 2.410 138 A HA 0.430 4.756 4.320 0.011 0.000 0.292 138 A C 0.952 178.473 177.584 -0.104 0.000 1.232 138 A CA -0.123 51.852 52.037 -0.103 0.000 0.893 138 A CB 0.247 19.195 19.000 -0.088 0.000 1.131 138 A HN 0.564 nan 8.150 nan 0.000 0.530 139 V N 2.381 122.226 119.914 -0.115 0.000 2.725 139 V HA 0.072 4.199 4.120 0.011 0.000 0.247 139 V C 0.765 176.769 176.094 -0.149 0.000 1.058 139 V CA 1.354 63.586 62.300 -0.114 0.000 1.080 139 V CB -0.429 31.326 31.823 -0.112 0.000 0.713 139 V HN 0.686 nan 8.190 nan 0.000 0.465 140 K N 0.921 121.201 120.400 -0.200 0.000 2.502 140 K HA 0.450 4.777 4.320 0.011 0.000 0.257 140 K C -1.343 175.168 176.600 -0.148 0.000 0.938 140 K CA -0.454 55.704 56.287 -0.215 0.000 0.819 140 K CB 2.133 34.346 32.500 -0.478 0.000 1.333 140 K HN 0.022 nan 8.250 nan 0.000 0.434 141 N N 3.074 121.726 118.700 -0.080 0.000 2.519 141 N HA 0.228 4.974 4.740 0.011 0.000 0.286 141 N C 0.385 175.892 175.510 -0.005 0.000 1.079 141 N CA -0.276 52.748 53.050 -0.045 0.000 0.878 141 N CB 0.980 39.447 38.487 -0.034 0.000 1.375 141 N HN 0.524 nan 8.380 nan 0.000 0.514 142 L N 1.789 123.018 121.223 0.010 0.000 2.549 142 L HA 0.008 4.355 4.340 0.011 0.000 0.230 142 L C 0.770 177.649 176.870 0.015 0.000 1.162 142 L CA 0.662 55.529 54.840 0.044 0.000 0.834 142 L CB -0.108 41.977 42.059 0.044 0.000 0.947 142 L HN 0.426 nan 8.230 nan 0.000 0.452 143 N N -1.140 117.562 118.700 0.002 0.000 2.200 143 N HA 0.093 4.839 4.740 0.011 0.000 0.224 143 N C 0.561 176.067 175.510 -0.005 0.000 1.179 143 N CA -0.017 53.030 53.050 -0.004 0.000 0.877 143 N CB 0.668 39.151 38.487 -0.006 0.000 1.072 143 N HN 0.060 nan 8.380 nan 0.000 0.519 152 K N 1.473 121.762 120.400 -0.185 0.000 2.340 152 K HA 0.628 4.955 4.320 0.011 0.000 0.244 152 K C -0.937 175.480 176.600 -0.305 0.000 0.973 152 K CA -0.669 55.494 56.287 -0.207 0.000 0.828 152 K CB 2.334 34.675 32.500 -0.265 0.000 1.226 152 K HN 0.296 nan 8.250 nan 0.000 0.437 153 I N 2.474 122.979 120.570 -0.109 0.000 2.330 153 I HA 0.222 4.399 4.170 0.011 0.000 0.289 153 I C 0.115 176.355 176.117 0.205 0.000 1.001 153 I CA -0.303 60.986 61.300 -0.019 0.000 1.193 153 I CB 0.687 38.724 38.000 0.061 0.000 1.345 153 I HN 0.651 nan 8.210 nan 0.000 0.461 154 F N 2.600 122.672 119.950 0.203 0.000 2.622 154 F HA 0.120 4.655 4.527 0.013 0.000 0.288 154 F C 1.251 177.178 175.800 0.213 0.000 1.120 154 F CA 0.088 58.235 58.000 0.246 0.000 1.423 154 F CB 0.863 39.950 39.000 0.145 0.000 1.127 154 F HN 0.459 nan 8.300 nan 0.000 0.588 155 T N -0.174 114.571 114.554 0.319 0.000 2.769 155 T HA 0.553 4.910 4.350 0.011 0.000 0.306 155 T C -1.636 173.146 174.700 0.138 0.000 1.400 155 T CA -0.532 61.694 62.100 0.210 0.000 1.007 155 T CB 2.021 71.005 68.868 0.194 0.000 1.392 155 T HN 0.060 nan 8.240 nan 0.000 0.500 156 M N 2.323 121.987 119.600 0.106 0.000 2.562 156 M HA 0.607 5.093 4.480 0.011 0.000 0.281 156 M C -2.437 173.909 176.300 0.078 0.000 1.195 156 M CA -0.459 54.889 55.300 0.081 0.000 0.888 156 M CB 2.201 34.832 32.600 0.051 0.000 1.731 156 M HN 0.747 nan 8.290 nan 0.000 0.493 157 D N 0.754 121.202 120.400 0.080 0.000 2.583 157 D HA 0.804 5.451 4.640 0.011 0.000 0.248 157 D C -1.721 174.625 176.300 0.077 0.000 1.209 157 D CA 0.328 54.380 54.000 0.086 0.000 0.848 157 D CB 2.528 43.400 40.800 0.120 0.000 1.431 157 D HN 0.793 nan 8.370 nan 0.000 0.436 158 T N -0.626 113.970 114.554 0.070 0.000 2.868 158 T HA 0.767 5.123 4.350 0.011 0.000 0.306 158 T C -0.763 173.978 174.700 0.068 0.000 1.224 158 T CA -0.894 61.241 62.100 0.058 0.000 1.012 158 T CB 1.666 70.547 68.868 0.022 0.000 1.221 158 T HN 0.566 nan 8.240 nan 0.000 0.499 159 N N -0.714 118.024 118.700 0.064 0.000 3.387 159 N HA 0.422 5.169 4.740 0.011 0.000 0.322 159 N C 1.200 176.748 175.510 0.064 0.000 1.588 159 N CA -0.245 52.842 53.050 0.062 0.000 0.778 159 N CB 0.294 38.816 38.487 0.058 0.000 1.883 159 N HN 0.650 nan 8.380 nan 0.000 0.628 160 S N -1.289 114.444 115.700 0.055 0.000 2.423 160 S HA -0.117 4.360 4.470 0.011 0.000 0.231 160 S C 1.201 175.837 174.600 0.060 0.000 1.014 160 S CA 1.462 59.697 58.200 0.059 0.000 0.965 160 S CB -0.846 62.379 63.200 0.041 0.000 0.785 160 S HN 0.775 nan 8.310 nan 0.000 0.495 161 S N -0.201 115.518 115.700 0.032 0.000 2.559 161 S HA 0.454 4.931 4.470 0.011 0.000 0.226 161 S C 0.399 174.993 174.600 -0.009 0.000 1.030 161 S CA -0.853 57.355 58.200 0.013 0.000 0.956 161 S CB 0.303 63.490 63.200 -0.023 0.000 0.900 161 S HN 0.423 nan 8.310 nan 0.000 0.510 162 R N 0.055 120.546 120.500 -0.015 0.000 2.740 162 R HA 0.669 5.015 4.340 0.011 0.000 0.273 162 R C -2.023 174.309 176.300 0.054 0.000 0.998 162 R CA -0.684 55.406 56.100 -0.017 0.000 0.900 162 R CB 2.082 32.244 30.300 -0.229 0.000 1.223 162 R HN 0.280 nan 8.270 nan 0.000 0.466 163 L N 2.997 124.299 121.223 0.131 0.000 2.385 163 L HA 0.680 5.027 4.340 0.011 0.000 0.273 163 L C -1.350 175.666 176.870 0.243 0.000 0.990 163 L CA -0.703 54.213 54.840 0.127 0.000 0.821 163 L CB 1.593 43.684 42.059 0.054 0.000 1.279 163 L HN 0.667 nan 8.230 nan 0.000 0.412 164 I N 5.501 126.181 120.570 0.183 0.000 2.686 164 I HA 0.627 4.804 4.170 0.011 0.000 0.295 164 I C -1.296 174.898 176.117 0.128 0.000 1.114 164 I CA -0.750 60.667 61.300 0.195 0.000 1.038 164 I CB 2.271 40.354 38.000 0.138 0.000 1.238 164 I HN 0.492 nan 8.210 nan 0.000 0.420 165 V N 3.114 123.099 119.914 0.119 0.000 2.823 165 V HA 0.886 5.013 4.120 0.011 0.000 0.312 165 V C -0.005 176.116 176.094 0.045 0.000 1.072 165 V CA -0.470 61.881 62.300 0.085 0.000 0.937 165 V CB 1.382 33.262 31.823 0.094 0.000 1.013 165 V HN 0.823 nan 8.190 nan 0.000 0.430 166 G N 4.055 112.893 108.800 0.063 0.000 2.319 166 G HA2 0.633 4.599 3.960 0.011 0.000 0.308 166 G HA3 0.633 4.599 3.960 0.011 0.000 0.308 166 G C -0.611 174.307 174.900 0.029 0.000 1.117 166 G CA -0.740 44.399 45.100 0.065 0.000 0.903 166 G HN 0.747 nan 8.290 nan 0.000 0.436 167 M N 1.575 121.146 119.600 -0.048 0.000 2.872 167 M HA 0.367 4.854 4.480 0.011 0.000 0.290 167 M C 0.379 176.506 176.300 -0.290 0.000 1.180 167 M CA -1.187 53.971 55.300 -0.236 0.000 0.839 167 M CB 1.164 33.666 32.600 -0.164 0.000 1.667 167 M HN 0.612 nan 8.290 nan 0.000 0.512 168 N N 0.898 119.312 118.700 -0.478 0.000 2.354 168 N HA 0.079 4.825 4.740 0.011 0.000 0.246 168 N C -0.490 174.996 175.510 -0.040 0.000 1.285 168 N CA -0.045 52.882 53.050 -0.205 0.000 0.925 168 N CB 0.126 38.489 38.487 -0.208 0.000 1.174 168 N HN 0.721 nan 8.380 nan 0.000 0.478 169 N N -1.190 117.535 118.700 0.041 0.000 2.776 169 N HA -0.212 4.535 4.740 0.011 0.000 0.250 169 N C -0.701 174.818 175.510 0.015 0.000 1.112 169 N CA 1.153 54.213 53.050 0.017 0.000 0.733 169 N CB -1.910 36.569 38.487 -0.013 0.000 1.097 169 N HN 0.953 nan 8.380 nan 0.000 0.558 170 S N -1.893 113.838 115.700 0.052 0.000 3.410 170 S HA -0.303 4.174 4.470 0.011 0.000 0.369 170 S C -0.045 174.570 174.600 0.024 0.000 0.961 170 S CA 1.395 59.624 58.200 0.048 0.000 1.248 170 S CB -1.233 61.981 63.200 0.024 0.000 0.914 170 S HN 0.574 nan 8.310 nan 0.000 0.497 171 Q N -0.372 119.436 119.800 0.013 0.000 2.423 171 Q HA 0.749 5.096 4.340 0.011 0.000 0.278 171 Q C -0.218 175.776 176.000 -0.011 0.000 1.097 171 Q CA -0.710 55.095 55.803 0.003 0.000 0.809 171 Q CB 2.535 31.264 28.738 -0.014 0.000 1.391 171 Q HN 0.741 nan 8.270 nan 0.000 0.428 172 V N -1.082 118.820 119.914 -0.020 0.000 2.881 172 V HA 0.705 4.832 4.120 0.011 0.000 0.316 172 V C -0.954 175.117 176.094 -0.039 0.000 1.070 172 V CA -0.657 61.609 62.300 -0.056 0.000 0.976 172 V CB 1.836 33.534 31.823 -0.208 0.000 1.038 172 V HN 0.866 nan 8.190 nan 0.000 0.446 173 Q N 3.162 122.948 119.800 -0.023 0.000 2.289 173 Q HA 0.515 4.862 4.340 0.011 0.000 0.270 173 Q C -1.758 174.233 176.000 -0.015 0.000 1.038 173 Q CA -0.728 55.014 55.803 -0.102 0.000 0.812 173 Q CB 2.446 31.112 28.738 -0.119 0.000 1.300 173 Q HN 1.007 nan 8.270 nan 0.000 0.427 174 W N 3.477 124.616 121.300 -0.268 0.000 2.864 174 W HA 0.723 5.390 4.660 0.011 0.000 0.343 174 W C -2.106 174.136 176.519 -0.462 0.000 1.109 174 W CA -0.992 56.238 57.345 -0.192 0.000 1.192 174 W CB 0.661 30.062 29.460 -0.098 0.000 1.426 174 W HN 0.495 nan 8.180 nan 0.000 0.529 175 F N 1.897 121.983 119.950 0.226 0.000 2.563 175 F HA 0.501 5.034 4.527 0.011 0.000 0.316 175 F C 0.769 176.724 175.800 0.258 0.000 1.076 175 F CA -1.413 56.641 58.000 0.090 0.000 0.921 175 F CB 1.769 40.759 39.000 -0.016 0.000 1.209 175 F HN 0.337 nan 8.300 nan 0.000 0.462 176 R N 2.146 122.869 120.500 0.372 0.000 2.582 176 R HA 0.696 5.043 4.340 0.011 0.000 0.271 176 R C -1.582 174.827 176.300 0.183 0.000 1.078 176 R CA -0.447 55.818 56.100 0.276 0.000 1.127 176 R CB 0.681 31.116 30.300 0.224 0.000 1.038 176 R HN 0.730 nan 8.270 nan 0.000 0.500 177 L N 2.556 123.860 121.223 0.134 0.000 2.365 177 L HA 0.472 4.819 4.340 0.011 0.000 0.273 177 L C -2.159 174.797 176.870 0.142 0.000 1.000 177 L CA -2.737 52.190 54.840 0.144 0.000 0.819 177 L CB 2.208 44.352 42.059 0.141 0.000 1.284 177 L HN 0.551 nan 8.230 nan 0.000 0.418 178 P HA 0.094 nan 4.420 nan 0.000 0.267 178 P C -0.505 176.902 177.300 0.178 0.000 1.200 178 P CA -0.276 62.962 63.100 0.231 0.000 0.772 178 P CB 0.454 32.241 31.700 0.146 0.000 0.855 179 L N 1.940 123.277 121.223 0.190 0.000 2.540 179 L HA -0.001 4.345 4.340 0.011 0.000 0.276 179 L C 0.651 177.577 176.870 0.093 0.000 1.212 179 L CA 0.297 55.192 54.840 0.091 0.000 0.893 179 L CB -0.103 41.971 42.059 0.025 0.000 1.138 179 L HN 0.480 nan 8.230 nan 0.000 0.491 180 C N 4.588 123.938 119.300 0.084 0.000 2.379 180 C HA 0.303 4.769 4.460 0.011 0.000 0.323 180 C C 1.456 176.480 174.990 0.056 0.000 1.262 180 C CA -0.761 58.298 59.018 0.069 0.000 1.581 180 C CB 0.897 28.678 27.740 0.069 0.000 2.221 180 C HN 0.959 nan 8.230 nan 0.000 0.497 181 E N 2.628 122.851 120.200 0.039 0.000 2.209 181 E HA -0.208 4.148 4.350 0.011 0.000 0.196 181 E C 0.710 177.326 176.600 0.028 0.000 0.993 181 E CA 1.806 58.222 56.400 0.027 0.000 0.819 181 E CB -0.302 29.409 29.700 0.018 0.000 0.745 181 E HN 0.850 nan 8.360 nan 0.000 0.477 182 D N 1.058 121.475 120.400 0.028 0.000 2.355 182 D HA -0.046 4.600 4.640 0.011 0.000 0.218 182 D C 0.024 176.333 176.300 0.015 0.000 1.004 182 D CA 0.604 54.614 54.000 0.017 0.000 0.880 182 D CB -0.044 40.764 40.800 0.013 0.000 0.911 182 D HN 0.050 nan 8.370 nan 0.000 0.528 183 D N 0.399 120.824 120.400 0.041 0.000 2.393 183 D HA 0.097 4.743 4.640 0.011 0.000 0.232 183 D C 0.061 176.411 176.300 0.084 0.000 1.192 183 D CA -0.055 53.969 54.000 0.040 0.000 0.882 183 D CB 0.016 40.876 40.800 0.101 0.000 1.038 183 D HN 0.043 nan 8.370 nan 0.000 0.499 184 N N 2.231 120.916 118.700 -0.025 0.000 2.398 184 N HA 0.225 4.972 4.740 0.011 0.000 0.188 184 N C 0.554 175.958 175.510 -0.177 0.000 1.122 184 N CA -0.017 53.027 53.050 -0.010 0.000 0.866 184 N CB 0.375 38.830 38.487 -0.053 0.000 0.970 184 N HN 0.582 nan 8.380 nan 0.000 0.462 185 G N 0.873 109.353 108.800 -0.532 0.000 2.721 185 G HA2 -0.195 3.772 3.960 0.011 0.000 0.686 185 G HA3 -0.195 3.772 3.960 0.011 0.000 0.686 185 G C -0.460 173.908 174.900 -0.886 0.000 1.236 185 G CA -0.493 43.852 45.100 -1.259 0.000 0.786 185 G HN 0.084 nan 8.290 nan 0.000 0.616 186 T N 1.052 114.922 114.554 -1.140 0.000 2.815 186 T HA 0.653 5.010 4.350 0.011 0.000 0.289 186 T C 0.455 174.780 174.700 -0.626 0.000 1.000 186 T CA -0.739 60.843 62.100 -0.864 0.000 0.958 186 T CB 0.407 68.653 68.868 -1.037 0.000 0.944 186 T HN 0.801 nan 8.240 nan 0.000 0.442 187 I N 4.317 124.691 120.570 -0.327 0.000 2.395 187 I HA 0.436 4.613 4.170 0.011 0.000 0.289 187 I C 0.605 176.700 176.117 -0.038 0.000 1.023 187 I CA -0.353 60.849 61.300 -0.163 0.000 1.350 187 I CB 0.990 38.915 38.000 -0.125 0.000 1.409 187 I HN 0.675 nan 8.210 nan 0.000 0.507 188 E N 4.616 124.842 120.200 0.043 0.000 2.416 188 E HA 0.333 4.690 4.350 0.011 0.000 0.273 188 E C -1.142 175.521 176.600 0.106 0.000 0.935 188 E CA -0.971 55.506 56.400 0.129 0.000 0.784 188 E CB 1.988 31.866 29.700 0.296 0.000 1.301 188 E HN 0.399 nan 8.360 nan 0.000 0.454 189 E N 0.844 121.113 120.200 0.115 0.000 2.383 189 E HA 0.022 4.379 4.350 0.011 0.000 0.264 189 E C 0.691 177.374 176.600 0.137 0.000 1.050 189 E CA 0.209 56.661 56.400 0.086 0.000 0.896 189 E CB 1.245 30.980 29.700 0.058 0.000 0.982 189 E HN 0.601 nan 8.360 nan 0.000 0.424 190 S N 1.433 117.191 115.700 0.097 0.000 2.496 190 S HA 0.062 4.539 4.470 0.011 0.000 0.224 190 S C 1.373 176.015 174.600 0.069 0.000 0.996 190 S CA 0.434 58.713 58.200 0.132 0.000 0.927 190 S CB 0.104 63.348 63.200 0.073 0.000 0.774 190 S HN 0.771 nan 8.310 nan 0.000 0.524 191 G N 0.598 109.412 108.800 0.022 0.000 2.141 191 G HA2 -0.181 3.786 3.960 0.011 0.000 0.231 191 G HA3 -0.181 3.786 3.960 0.011 0.000 0.231 191 G C -0.206 174.670 174.900 -0.041 0.000 0.984 191 G CA 0.242 45.327 45.100 -0.027 0.000 0.660 191 G HN 0.533 nan 8.290 nan 0.000 0.525 192 L N -0.558 120.650 121.223 -0.025 0.000 2.354 192 L HA 0.571 4.917 4.340 0.011 0.000 0.269 192 L C 1.329 178.166 176.870 -0.054 0.000 1.005 192 L CA -0.684 54.138 54.840 -0.030 0.000 0.819 192 L CB 1.851 43.905 42.059 -0.007 0.000 1.311 192 L HN 0.108 nan 8.230 nan 0.000 0.423 193 K N 1.563 121.906 120.400 -0.095 0.000 2.098 193 K HA 0.060 4.387 4.320 0.011 0.000 0.203 193 K C -0.095 176.272 176.600 -0.389 0.000 1.051 193 K CA 0.790 56.916 56.287 -0.270 0.000 0.957 193 K CB 0.219 32.478 32.500 -0.402 0.000 0.738 193 K HN 0.424 nan 8.250 nan 0.000 0.447 194 Y N 1.325 121.623 120.300 -0.004 0.000 2.565 194 Y HA 0.165 4.724 4.550 0.014 0.000 0.325 194 Y C 0.094 176.003 175.900 0.016 0.000 1.221 194 Y CA -0.920 57.181 58.100 0.001 0.000 1.316 194 Y CB 0.496 38.948 38.460 -0.013 0.000 1.404 194 Y HN 0.033 nan 8.280 nan 0.000 0.527 195 Q N 1.265 121.197 119.800 0.219 0.000 2.368 195 Q HA -0.005 4.342 4.340 0.011 0.000 0.331 195 Q C -1.025 175.049 176.000 0.123 0.000 1.086 195 Q CA 0.227 56.122 55.803 0.155 0.000 1.031 195 Q CB 0.135 28.927 28.738 0.090 0.000 1.125 195 Q HN 0.484 nan 8.270 nan 0.000 0.389 196 I N 4.986 125.657 120.570 0.168 0.000 2.416 196 I HA 0.037 4.214 4.170 0.011 0.000 0.288 196 I C 1.214 177.408 176.117 0.128 0.000 1.051 196 I CA -0.467 60.919 61.300 0.143 0.000 1.375 196 I CB 0.839 38.944 38.000 0.174 0.000 1.407 196 I HN 0.719 nan 8.210 nan 0.000 0.516 197 R N 2.689 123.231 120.500 0.069 0.000 2.074 197 R HA 0.206 4.552 4.340 0.011 0.000 0.218 197 R C -0.011 176.344 176.300 0.091 0.000 1.137 197 R CA 0.734 56.864 56.100 0.050 0.000 0.998 197 R CB -0.165 30.144 30.300 0.014 0.000 0.895 197 R HN 0.612 nan 8.270 nan 0.000 0.442 198 D N -1.300 119.145 120.400 0.075 0.000 2.570 198 D HA 0.378 5.024 4.640 0.011 0.000 0.244 198 D C -1.650 174.695 176.300 0.076 0.000 1.178 198 D CA -0.597 53.454 54.000 0.085 0.000 0.881 198 D CB 2.465 43.302 40.800 0.062 0.000 1.453 198 D HN -0.207 nan 8.370 nan 0.000 0.447 199 V N 0.254 120.222 119.914 0.089 0.000 2.971 199 V HA 0.909 5.036 4.120 0.011 0.000 0.309 199 V C -1.708 174.459 176.094 0.120 0.000 1.130 199 V CA -0.276 62.082 62.300 0.096 0.000 0.964 199 V CB 1.708 33.581 31.823 0.083 0.000 1.029 199 V HN 0.808 nan 8.190 nan 0.000 0.427 200 A N 6.053 128.971 122.820 0.163 0.000 2.429 200 A HA 0.749 5.076 4.320 0.011 0.000 0.289 200 A C -1.177 176.601 177.584 0.323 0.000 1.043 200 A CA -0.556 51.625 52.037 0.239 0.000 0.722 200 A CB 1.215 20.357 19.000 0.238 0.000 1.243 200 A HN 0.916 nan 8.150 nan 0.000 0.415 201 L N 2.664 124.051 121.223 0.272 0.000 2.456 201 L HA 0.188 4.534 4.340 0.011 0.000 0.272 201 L C 0.217 177.189 176.870 0.171 0.000 1.189 201 L CA -0.065 54.914 54.840 0.232 0.000 0.846 201 L CB 0.462 42.636 42.059 0.192 0.000 1.111 201 L HN 0.606 nan 8.230 nan 0.000 0.475 202 L N 4.158 125.395 121.223 0.023 0.000 2.467 202 L HA 0.160 4.506 4.340 0.011 0.000 0.270 202 L C -1.917 174.779 176.870 -0.291 0.000 1.205 202 L CA -1.775 52.897 54.840 -0.280 0.000 0.828 202 L CB -0.099 41.839 42.059 -0.202 0.000 1.101 202 L HN 0.363 nan 8.230 nan 0.000 0.479 203 P HA -0.073 nan 4.420 nan 0.000 0.255 203 P C 0.103 177.348 177.300 -0.093 0.000 1.173 203 P CA 0.302 63.250 63.100 -0.252 0.000 0.780 203 P CB 0.298 31.835 31.700 -0.270 0.000 0.758 204 K N 3.964 124.346 120.400 -0.031 0.000 2.920 204 K HA -0.329 3.998 4.320 0.011 0.000 0.240 204 K C 1.817 178.431 176.600 0.024 0.000 0.695 204 K CA 2.543 58.835 56.287 0.008 0.000 1.077 204 K CB -1.572 30.935 32.500 0.013 0.000 0.714 204 K HN 0.677 nan 8.250 nan 0.000 0.771 205 E N 1.987 122.201 120.200 0.022 0.000 2.233 205 E HA -0.247 4.110 4.350 0.011 0.000 0.199 205 E C 1.672 178.310 176.600 0.064 0.000 1.004 205 E CA 1.879 58.301 56.400 0.037 0.000 0.819 205 E CB -0.546 29.171 29.700 0.028 0.000 0.738 205 E HN 0.664 nan 8.360 nan 0.000 0.478 206 Q N 0.371 120.213 119.800 0.069 0.000 2.437 206 Q HA -0.053 4.294 4.340 0.011 0.000 0.210 206 Q C -0.205 175.927 176.000 0.220 0.000 0.972 206 Q CA 0.537 56.426 55.803 0.142 0.000 0.903 206 Q CB -0.017 28.801 28.738 0.133 0.000 0.967 206 Q HN 0.202 nan 8.270 nan 0.000 0.486 207 E N 0.016 120.322 120.200 0.178 0.000 2.210 207 E HA -0.194 4.162 4.350 0.011 0.000 0.201 207 E C -0.058 176.672 176.600 0.216 0.000 1.339 207 E CA 1.090 57.662 56.400 0.286 0.000 0.699 207 E CB -1.605 28.256 29.700 0.268 0.000 1.126 207 E HN 0.550 nan 8.360 nan 0.000 0.355 208 G N -0.193 108.553 108.800 -0.091 0.000 2.706 208 G HA2 0.696 4.663 3.960 0.011 0.000 0.307 208 G HA3 0.696 4.663 3.960 0.011 0.000 0.307 208 G C -1.405 173.177 174.900 -0.530 0.000 1.307 208 G CA -0.241 44.396 45.100 -0.771 0.000 0.790 208 G HN 0.268 nan 8.290 nan 0.000 0.503 209 Y N -2.557 117.349 120.300 -0.657 0.000 2.592 209 Y HA 0.828 5.385 4.550 0.011 0.000 0.334 209 Y C -0.426 175.311 175.900 -0.273 0.000 1.136 209 Y CA -1.501 56.408 58.100 -0.317 0.000 1.042 209 Y CB 1.231 39.544 38.460 -0.246 0.000 1.325 209 Y HN 1.100 nan 8.280 nan 0.000 0.457 210 A N 1.270 124.137 122.820 0.079 0.000 2.342 210 A HA 0.803 5.130 4.320 0.011 0.000 0.323 210 A C -1.338 176.274 177.584 0.048 0.000 1.125 210 A CA -0.631 51.393 52.037 -0.021 0.000 0.785 210 A CB 0.809 19.817 19.000 0.012 0.000 1.221 210 A HN 0.932 nan 8.150 nan 0.000 0.463 211 C N 1.917 121.202 119.300 -0.025 0.000 2.441 211 C HA 0.774 5.241 4.460 0.011 0.000 0.318 211 C C 0.628 175.562 174.990 -0.092 0.000 1.222 211 C CA -0.582 58.434 59.018 -0.003 0.000 1.474 211 C CB 1.048 28.818 27.740 0.050 0.000 2.125 211 C HN 0.978 nan 8.230 nan 0.000 0.479 212 S N 2.190 117.851 115.700 -0.065 0.000 2.608 212 S HA 0.852 5.328 4.470 0.011 0.000 0.291 212 S C -0.229 174.347 174.600 -0.040 0.000 1.146 212 S CA -0.412 57.730 58.200 -0.096 0.000 1.043 212 S CB 1.509 64.662 63.200 -0.078 0.000 1.037 212 S HN 0.973 nan 8.310 nan 0.000 0.520 213 S N 1.018 116.692 115.700 -0.044 0.000 2.759 213 S HA 0.513 4.989 4.470 0.011 0.000 0.310 213 S C 1.076 175.676 174.600 -0.001 0.000 1.123 213 S CA -0.789 57.412 58.200 0.002 0.000 0.959 213 S CB 0.248 63.463 63.200 0.024 0.000 1.172 213 S HN 1.027 nan 8.310 nan 0.000 0.539 214 I N -1.597 118.977 120.570 0.007 0.000 3.111 214 I HA 0.176 4.353 4.170 0.011 0.000 0.272 214 I C 0.376 176.463 176.117 -0.051 0.000 1.268 214 I CA 0.437 61.718 61.300 -0.032 0.000 1.467 214 I CB -0.472 37.494 38.000 -0.057 0.000 1.087 214 I HN 0.638 nan 8.210 nan 0.000 0.467 215 D N 1.508 121.888 120.400 -0.033 0.000 3.123 215 D HA 0.171 4.817 4.640 0.011 0.000 0.305 215 D C 0.985 177.288 176.300 0.004 0.000 1.373 215 D CA -0.350 53.617 54.000 -0.055 0.000 0.889 215 D CB 0.047 40.775 40.800 -0.120 0.000 1.070 215 D HN 0.350 nan 8.370 nan 0.000 0.494 216 G N 1.678 110.505 108.800 0.045 0.000 2.386 216 G HA2 -0.314 3.653 3.960 0.011 0.000 0.295 216 G HA3 -0.314 3.653 3.960 0.011 0.000 0.295 216 G C -0.166 174.744 174.900 0.017 0.000 0.979 216 G CA 0.154 45.312 45.100 0.095 0.000 1.193 216 G HN 0.571 nan 8.290 nan 0.000 0.508 217 R N -1.692 118.769 120.500 -0.065 0.000 2.740 217 R HA 0.711 5.058 4.340 0.011 0.000 0.273 217 R C -1.090 174.996 176.300 -0.357 0.000 0.998 217 R CA -0.977 55.003 56.100 -0.201 0.000 0.900 217 R CB 2.538 32.764 30.300 -0.122 0.000 1.223 217 R HN 0.165 nan 8.270 nan 0.000 0.466 218 V N 1.117 120.619 119.914 -0.688 0.000 2.686 218 V HA 0.705 4.831 4.120 0.011 0.000 0.306 218 V C -0.907 174.749 176.094 -0.730 0.000 1.065 218 V CA -0.742 61.082 62.300 -0.794 0.000 0.894 218 V CB 1.874 32.919 31.823 -1.298 0.000 1.004 218 V HN 0.931 nan 8.190 nan 0.000 0.424 219 A N 4.368 126.918 122.820 -0.450 0.000 2.342 219 A HA 0.915 5.241 4.320 0.011 0.000 0.323 219 A C -1.011 176.315 177.584 -0.430 0.000 1.125 219 A CA -0.588 51.218 52.037 -0.385 0.000 0.785 219 A CB 1.773 20.640 19.000 -0.222 0.000 1.221 219 A HN 0.706 nan 8.150 nan 0.000 0.463 220 V N 3.219 122.785 119.914 -0.579 0.000 2.409 220 V HA 0.482 4.609 4.120 0.011 0.000 0.291 220 V C -0.485 175.214 176.094 -0.658 0.000 1.020 220 V CA -0.515 61.381 62.300 -0.672 0.000 0.848 220 V CB 1.296 32.605 31.823 -0.858 0.000 0.990 220 V HN 0.955 nan 8.190 nan 0.000 0.430 221 E N 3.108 122.721 120.200 -0.979 0.000 2.320 221 E HA 0.661 5.018 4.350 0.011 0.000 0.264 221 E C -1.539 174.230 176.600 -1.385 0.000 0.923 221 E CA -0.568 55.272 56.400 -0.934 0.000 0.796 221 E CB 2.953 32.097 29.700 -0.927 0.000 1.262 221 E HN 0.440 nan 8.360 nan 0.000 0.428 222 F N 0.129 119.748 119.950 -0.552 0.000 2.540 222 F HA 0.324 4.858 4.527 0.011 0.000 0.317 222 F C 1.067 176.689 175.800 -0.296 0.000 1.104 222 F CA -0.783 56.947 58.000 -0.450 0.000 0.913 222 F CB 0.969 39.850 39.000 -0.197 0.000 1.170 222 F HN 0.438 nan 8.300 nan 0.000 0.450 223 F N 0.073 120.070 119.950 0.079 0.000 2.161 223 F HA -0.164 4.370 4.527 0.012 0.000 0.300 223 F C 1.365 177.234 175.800 0.115 0.000 1.089 223 F CA 1.147 59.189 58.000 0.069 0.000 1.282 223 F CB 0.076 39.002 39.000 -0.124 0.000 1.010 223 F HN 0.373 nan 8.300 nan 0.000 0.485 224 D N -0.164 120.405 120.400 0.283 0.000 2.772 224 D HA 0.033 4.680 4.640 0.011 0.000 0.272 224 D C -0.476 175.905 176.300 0.136 0.000 1.314 224 D CA -0.056 54.059 54.000 0.192 0.000 0.835 224 D CB -0.292 40.600 40.800 0.153 0.000 1.080 224 D HN 0.104 nan 8.370 nan 0.000 0.482 225 D N 1.496 121.986 120.400 0.149 0.000 2.488 225 D HA -0.088 4.559 4.640 0.011 0.000 0.238 225 D C 1.158 177.501 176.300 0.071 0.000 1.138 225 D CA 0.445 54.504 54.000 0.097 0.000 0.873 225 D CB 1.461 42.336 40.800 0.125 0.000 1.183 225 D HN -0.041 nan 8.370 nan 0.000 0.458 226 Q N 2.928 122.752 119.800 0.039 0.000 1.940 226 Q HA 0.273 4.620 4.340 0.011 0.000 0.200 226 Q C 0.427 176.458 176.000 0.052 0.000 0.977 226 Q CA 1.587 57.418 55.803 0.047 0.000 0.841 226 Q CB -0.361 28.401 28.738 0.040 0.000 0.901 226 Q HN 0.604 nan 8.270 nan 0.000 0.446 227 G N -1.399 107.429 108.800 0.045 0.000 2.321 227 G HA2 0.181 4.147 3.960 0.011 0.000 0.296 227 G HA3 0.181 4.147 3.960 0.011 0.000 0.296 227 G C -1.325 173.594 174.900 0.032 0.000 1.287 227 G CA -0.048 45.076 45.100 0.039 0.000 0.846 227 G HN 0.223 nan 8.290 nan 0.000 0.508 228 D N 0.273 120.682 120.400 0.015 0.000 2.402 228 D HA 0.093 4.739 4.640 0.011 0.000 0.216 228 D C 1.187 177.466 176.300 -0.034 0.000 1.128 228 D CA 0.669 54.671 54.000 0.004 0.000 0.833 228 D CB 0.620 41.422 40.800 0.003 0.000 0.971 228 D HN 0.495 nan 8.370 nan 0.000 0.503 229 D N 1.045 121.410 120.400 -0.058 0.000 2.321 229 D HA -0.285 4.362 4.640 0.011 0.000 0.194 229 D C 0.563 176.646 176.300 -0.361 0.000 1.013 229 D CA 1.638 55.498 54.000 -0.235 0.000 0.863 229 D CB -0.844 39.843 40.800 -0.188 0.000 1.011 229 D HN 0.332 nan 8.370 nan 0.000 0.457 230 Y N -0.533 119.764 120.300 -0.005 0.000 2.781 230 Y HA 0.324 4.880 4.550 0.011 0.000 0.326 230 Y C 0.221 176.114 175.900 -0.013 0.000 1.019 230 Y CA -0.691 57.404 58.100 -0.008 0.000 1.372 230 Y CB -0.601 37.853 38.460 -0.009 0.000 1.260 230 Y HN -0.026 nan 8.280 nan 0.000 0.546 231 N N -0.218 118.527 118.700 0.075 0.000 2.725 231 N HA -0.274 4.472 4.740 0.011 0.000 0.249 231 N C 1.210 176.745 175.510 0.042 0.000 1.103 231 N CA 0.992 54.068 53.050 0.044 0.000 0.707 231 N CB -1.099 37.410 38.487 0.036 0.000 1.043 231 N HN 0.380 nan 8.380 nan 0.000 0.553 232 S N -1.735 114.002 115.700 0.062 0.000 2.406 232 S HA 0.072 4.548 4.470 0.011 0.000 0.228 232 S C 0.636 175.222 174.600 -0.024 0.000 1.020 232 S CA 0.787 59.006 58.200 0.031 0.000 0.965 232 S CB -0.092 63.151 63.200 0.072 0.000 0.798 232 S HN 0.530 nan 8.310 nan 0.000 0.488 233 S N 0.807 116.502 115.700 -0.008 0.000 2.510 233 S HA 0.232 4.709 4.470 0.011 0.000 0.279 233 S C 0.571 175.141 174.600 -0.049 0.000 1.284 233 S CA -0.382 57.803 58.200 -0.025 0.000 1.059 233 S CB 0.466 63.683 63.200 0.029 0.000 0.901 233 S HN 0.477 nan 8.310 nan 0.000 0.491 234 K N 2.987 123.274 120.400 -0.187 0.000 2.374 234 K HA 0.073 4.400 4.320 0.011 0.000 0.196 234 K C 0.745 177.511 176.600 0.278 0.000 1.023 234 K CA -0.163 56.016 56.287 -0.180 0.000 1.103 234 K CB 0.111 32.176 32.500 -0.726 0.000 0.848 234 K HN 0.658 nan 8.250 nan 0.000 0.528 235 R N 1.473 122.176 120.500 0.339 0.000 2.643 235 R HA 0.186 4.532 4.340 0.011 0.000 0.270 235 R C -0.384 176.155 176.300 0.398 0.000 1.061 235 R CA -0.047 56.293 56.100 0.400 0.000 1.107 235 R CB 0.018 30.437 30.300 0.198 0.000 0.999 235 R HN -0.011 nan 8.270 nan 0.000 0.460 236 F N -1.740 118.284 119.950 0.122 0.000 2.858 236 F HA 0.750 5.283 4.527 0.010 0.000 0.319 236 F C -2.124 173.720 175.800 0.073 0.000 1.166 236 F CA -0.836 57.224 58.000 0.099 0.000 0.899 236 F CB 0.793 39.870 39.000 0.129 0.000 1.332 236 F HN 0.846 nan 8.300 nan 0.000 0.461 237 A N 1.090 124.008 122.820 0.163 0.000 2.587 237 A HA 0.931 5.258 4.320 0.011 0.000 0.293 237 A C -1.894 175.841 177.584 0.251 0.000 1.087 237 A CA -0.591 51.423 52.037 -0.038 0.000 0.692 237 A CB 1.657 20.601 19.000 -0.094 0.000 1.291 237 A HN 1.645 nan 8.150 nan 0.000 0.407 238 F N -1.231 118.701 119.950 -0.030 0.000 2.619 238 F HA 0.801 5.334 4.527 0.009 0.000 0.308 238 F C -0.428 175.311 175.800 -0.101 0.000 1.097 238 F CA -0.972 57.014 58.000 -0.023 0.000 0.953 238 F CB 1.305 40.289 39.000 -0.027 0.000 1.287 238 F HN 0.604 nan 8.300 nan 0.000 0.446 239 R N 1.167 121.753 120.500 0.143 0.000 2.531 239 R HA 0.792 5.138 4.340 0.011 0.000 0.273 239 R C -0.960 175.441 176.300 0.170 0.000 1.070 239 R CA -0.188 55.960 56.100 0.079 0.000 1.112 239 R CB 1.291 31.655 30.300 0.108 0.000 1.049 239 R HN 1.057 nan 8.270 nan 0.000 0.508 240 C N -1.294 118.088 119.300 0.136 0.000 3.275 240 C HA 0.335 4.801 4.460 0.011 0.000 0.340 240 C C -0.654 174.463 174.990 0.212 0.000 1.366 240 C CA -1.175 57.975 59.018 0.219 0.000 1.227 240 C CB 1.264 29.132 27.740 0.214 0.000 1.512 240 C HN 1.042 nan 8.230 nan 0.000 0.461 241 H N -0.122 119.102 119.070 0.257 0.000 2.592 241 H HA -0.131 4.430 4.556 0.010 0.000 0.323 241 H C 0.057 175.521 175.328 0.227 0.000 1.117 241 H CA 1.650 57.808 56.048 0.183 0.000 1.120 241 H CB -0.750 29.107 29.762 0.158 0.000 1.561 241 H HN 0.685 nan 8.280 nan 0.000 0.409 242 R N 0.054 120.695 120.500 0.235 0.000 2.837 242 R HA 0.608 4.955 4.340 0.011 0.000 0.271 242 R C -0.629 175.789 176.300 0.196 0.000 0.993 242 R CA -1.186 55.059 56.100 0.242 0.000 0.931 242 R CB 2.003 32.398 30.300 0.159 0.000 1.206 242 R HN 0.030 nan 8.270 nan 0.000 0.474 243 L N 2.244 123.591 121.223 0.206 0.000 2.377 243 L HA 0.428 4.775 4.340 0.011 0.000 0.270 243 L C -1.382 175.545 176.870 0.095 0.000 0.991 243 L CA -0.540 54.389 54.840 0.149 0.000 0.851 243 L CB 1.342 43.525 42.059 0.206 0.000 1.218 243 L HN 0.471 nan 8.230 nan 0.000 0.420 244 N N 5.267 124.008 118.700 0.067 0.000 2.401 244 N HA 0.466 5.212 4.740 0.011 0.000 0.255 244 N C -0.799 174.732 175.510 0.036 0.000 1.110 244 N CA 0.104 53.183 53.050 0.047 0.000 0.949 244 N CB 0.553 39.064 38.487 0.041 0.000 1.110 244 N HN 0.522 nan 8.380 nan 0.000 0.490 245 L N 1.839 123.080 121.223 0.030 0.000 2.335 245 L HA 0.397 4.744 4.340 0.011 0.000 0.268 245 L C 1.781 178.661 176.870 0.015 0.000 1.016 245 L CA -0.937 53.916 54.840 0.022 0.000 0.805 245 L CB 1.240 43.312 42.059 0.021 0.000 1.311 245 L HN 0.511 nan 8.230 nan 0.000 0.456 246 K N -0.763 119.644 120.400 0.012 0.000 2.063 246 K HA -0.162 4.164 4.320 0.011 0.000 0.208 246 K C 0.361 176.966 176.600 0.007 0.000 1.048 246 K CA 1.957 58.249 56.287 0.009 0.000 0.928 246 K CB -0.004 32.500 32.500 0.006 0.000 0.713 246 K HN 0.572 nan 8.250 nan 0.000 0.442 247 D N -0.243 120.160 120.400 0.005 0.000 2.525 247 D HA 0.048 4.695 4.640 0.011 0.000 0.248 247 D C 0.103 176.404 176.300 0.001 0.000 1.000 247 D CA 0.642 54.643 54.000 0.003 0.000 0.923 247 D CB 0.681 41.482 40.800 0.000 0.000 1.101 247 D HN 0.111 nan 8.370 nan 0.000 0.493 248 T N 1.094 115.648 114.554 -0.001 0.000 2.879 248 T HA 0.333 4.690 4.350 0.011 0.000 0.290 248 T C -0.338 174.360 174.700 -0.004 0.000 0.993 248 T CA -0.626 61.471 62.100 -0.006 0.000 0.975 248 T CB 1.963 70.821 68.868 -0.016 0.000 0.981 248 T HN -0.106 nan 8.240 nan 0.000 0.439 249 N N 1.495 120.194 118.700 -0.001 0.000 2.503 249 N HA 0.490 5.237 4.740 0.011 0.000 0.267 249 N C -1.087 174.414 175.510 -0.015 0.000 1.214 249 N CA -0.756 52.299 53.050 0.008 0.000 0.959 249 N CB 0.606 39.105 38.487 0.020 0.000 1.142 249 N HN 0.218 nan 8.380 nan 0.000 0.455 250 L N 1.660 122.883 121.223 -0.001 0.000 2.333 250 L HA 0.571 4.917 4.340 0.011 0.000 0.280 250 L C -0.853 175.989 176.870 -0.046 0.000 1.004 250 L CA -0.524 54.272 54.840 -0.074 0.000 0.820 250 L CB 1.181 43.205 42.059 -0.058 0.000 1.247 250 L HN 0.613 nan 8.230 nan 0.000 0.416 251 A N 4.408 127.142 122.820 -0.143 0.000 2.287 251 A HA 0.691 5.017 4.320 0.011 0.000 0.317 251 A C -1.465 176.032 177.584 -0.146 0.000 1.220 251 A CA -0.347 51.661 52.037 -0.049 0.000 0.835 251 A CB 0.269 19.240 19.000 -0.047 0.000 1.180 251 A HN 0.551 nan 8.150 nan 0.000 0.500 252 Y N 2.096 122.408 120.300 0.020 0.000 2.419 252 Y HA 0.473 5.022 4.550 -0.002 0.000 0.328 252 Y C -2.152 173.739 175.900 -0.014 0.000 1.162 252 Y CA -2.354 55.747 58.100 0.001 0.000 1.174 252 Y CB 0.986 39.466 38.460 0.034 0.000 1.228 252 Y HN 0.469 nan 8.280 nan 0.000 0.473 253 P HA 0.027 nan 4.420 nan 0.000 0.268 253 P C -0.990 176.302 177.300 -0.014 0.000 1.205 253 P CA 0.059 63.170 63.100 0.019 0.000 0.771 253 P CB 0.512 32.200 31.700 -0.020 0.000 0.858 254 V N 4.653 124.539 119.914 -0.046 0.000 2.270 254 V HA 0.106 4.232 4.120 0.011 0.000 0.263 254 V C 1.179 177.223 176.094 -0.084 0.000 1.066 254 V CA -0.143 62.080 62.300 -0.129 0.000 0.857 254 V CB 0.111 31.899 31.823 -0.059 0.000 1.099 254 V HN 0.529 nan 8.190 nan 0.000 0.476 255 N N 1.865 120.511 118.700 -0.089 0.000 2.216 255 N HA -0.045 4.702 4.740 0.011 0.000 0.183 255 N C 0.837 176.349 175.510 0.003 0.000 1.017 255 N CA 0.733 53.768 53.050 -0.025 0.000 0.861 255 N CB 0.320 38.798 38.487 -0.014 0.000 0.986 255 N HN 0.562 nan 8.380 nan 0.000 0.428 256 S N -0.006 115.685 115.700 -0.015 0.000 2.619 256 S HA 0.630 5.106 4.470 0.011 0.000 0.280 256 S C -1.039 173.576 174.600 0.024 0.000 1.150 256 S CA -0.896 57.313 58.200 0.016 0.000 0.978 256 S CB 0.621 63.829 63.200 0.013 0.000 1.041 256 S HN 0.207 nan 8.310 nan 0.000 0.485 257 I N 1.157 121.746 120.570 0.031 0.000 2.730 257 I HA 0.879 5.055 4.170 0.011 0.000 0.298 257 I C -0.931 175.197 176.117 0.019 0.000 1.089 257 I CA -0.650 60.667 61.300 0.029 0.000 1.041 257 I CB 2.170 40.155 38.000 -0.024 0.000 1.235 257 I HN 0.701 nan 8.210 nan 0.000 0.423 258 E N 3.414 123.624 120.200 0.016 0.000 2.380 258 E HA 0.477 4.834 4.350 0.011 0.000 0.281 258 E C -2.047 174.598 176.600 0.075 0.000 0.999 258 E CA -0.636 55.795 56.400 0.051 0.000 0.800 258 E CB 2.205 31.965 29.700 0.099 0.000 1.228 258 E HN 0.580 nan 8.360 nan 0.000 0.436 259 F N 1.568 121.680 119.950 0.271 0.000 2.385 259 F HA 0.314 4.849 4.527 0.013 0.000 0.336 259 F C 0.806 176.792 175.800 0.310 0.000 1.100 259 F CA -0.409 57.787 58.000 0.327 0.000 1.116 259 F CB 1.656 40.799 39.000 0.238 0.000 1.166 259 F HN 0.335 nan 8.300 nan 0.000 0.511 260 S N 3.078 119.131 115.700 0.589 0.000 2.584 260 S HA 0.251 4.728 4.470 0.011 0.000 0.273 260 S C -1.831 172.934 174.600 0.276 0.000 1.311 260 S CA -1.124 57.318 58.200 0.402 0.000 1.034 260 S CB 1.290 64.754 63.200 0.439 0.000 0.939 260 S HN 0.502 nan 8.310 nan 0.000 0.513 261 P HA -0.001 nan 4.420 nan 0.000 0.229 261 P C 1.072 178.421 177.300 0.081 0.000 1.160 261 P CA 0.511 63.690 63.100 0.132 0.000 0.777 261 P CB 0.260 32.032 31.700 0.120 0.000 0.814 262 R N 0.050 120.571 120.500 0.035 0.000 2.043 262 R HA 0.028 4.374 4.340 0.011 0.000 0.221 262 R C 2.443 178.784 176.300 0.067 0.000 1.196 262 R CA 1.360 57.465 56.100 0.008 0.000 0.949 262 R CB -0.881 29.337 30.300 -0.136 0.000 0.838 262 R HN 0.198 nan 8.270 nan 0.000 0.446 263 H N 0.457 119.380 119.070 -0.244 0.000 2.548 263 H HA 0.185 4.748 4.556 0.011 0.000 0.265 263 H C -0.147 174.902 175.328 -0.464 0.000 0.969 263 H CA 0.185 55.902 56.048 -0.551 0.000 1.155 263 H CB 0.371 29.398 29.762 -1.224 0.000 1.394 263 H HN 0.168 nan 8.280 nan 0.000 0.570 264 K N 0.229 120.640 120.400 0.018 0.000 3.071 264 K HA -0.193 4.134 4.320 0.011 0.000 0.265 264 K C -0.854 176.026 176.600 0.468 0.000 1.060 264 K CA 0.315 56.737 56.287 0.226 0.000 0.767 264 K CB -1.935 30.633 32.500 0.113 0.000 1.241 264 K HN 0.299 nan 8.250 nan 0.000 0.486 265 F N 0.258 120.486 119.950 0.463 0.000 2.370 265 F HA 0.305 4.840 4.527 0.013 0.000 0.324 265 F C 0.940 176.952 175.800 0.353 0.000 1.116 265 F CA -1.572 56.624 58.000 0.326 0.000 1.123 265 F CB 0.642 39.703 39.000 0.102 0.000 1.238 265 F HN -0.032 nan 8.300 nan 0.000 0.536 266 L N 3.134 124.589 121.223 0.387 0.000 2.264 266 L HA 0.342 4.688 4.340 0.011 0.000 0.289 266 L C -1.387 175.575 176.870 0.153 0.000 1.044 266 L CA -0.361 54.516 54.840 0.062 0.000 0.807 266 L CB -0.023 41.984 42.059 -0.087 0.000 1.192 266 L HN 0.297 nan 8.230 nan 0.000 0.425 267 Y N 2.585 123.022 120.300 0.229 0.000 2.323 267 Y HA 0.599 5.156 4.550 0.010 0.000 0.331 267 Y C 0.605 176.668 175.900 0.272 0.000 1.092 267 Y CA -0.460 57.828 58.100 0.315 0.000 1.150 267 Y CB 1.762 40.367 38.460 0.240 0.000 1.200 267 Y HN 0.668 nan 8.280 nan 0.000 0.472 268 T N -0.039 114.836 114.554 0.535 0.000 2.861 268 T HA 0.887 5.244 4.350 0.011 0.000 0.287 268 T C -0.762 174.178 174.700 0.399 0.000 1.003 268 T CA -0.956 61.416 62.100 0.453 0.000 0.977 268 T CB 1.537 70.786 68.868 0.635 0.000 0.996 268 T HN 0.782 nan 8.240 nan 0.000 0.448 269 A N 2.108 124.977 122.820 0.081 0.000 2.318 269 A HA 0.923 5.250 4.320 0.011 0.000 0.317 269 A C 0.321 177.676 177.584 -0.382 0.000 1.159 269 A CA -0.590 51.416 52.037 -0.052 0.000 0.799 269 A CB 1.042 20.024 19.000 -0.030 0.000 1.194 269 A HN 1.361 nan 8.150 nan 0.000 0.479 270 G N -0.324 108.166 108.800 -0.516 0.000 2.600 270 G HA2 0.475 4.442 3.960 0.011 0.000 0.303 270 G HA3 0.475 4.442 3.960 0.011 0.000 0.303 270 G C 0.409 175.219 174.900 -0.149 0.000 1.253 270 G CA -0.215 44.595 45.100 -0.483 0.000 0.974 270 G HN 0.593 nan 8.290 nan 0.000 0.483 271 S N 0.027 115.692 115.700 -0.058 0.000 2.660 271 S HA -0.030 4.446 4.470 0.011 0.000 0.228 271 S C 1.414 175.922 174.600 -0.153 0.000 0.966 271 S CA 0.858 59.057 58.200 -0.002 0.000 0.940 271 S CB -0.061 63.213 63.200 0.124 0.000 0.773 271 S HN 0.727 nan 8.310 nan 0.000 0.535 272 D N 0.370 120.535 120.400 -0.391 0.000 2.339 272 D HA 0.150 4.796 4.640 0.011 0.000 0.217 272 D C 1.242 177.381 176.300 -0.268 0.000 1.050 272 D CA 0.615 54.156 54.000 -0.765 0.000 0.856 272 D CB -0.516 39.813 40.800 -0.786 0.000 0.922 272 D HN 0.323 nan 8.370 nan 0.000 0.518 273 G N 0.498 109.234 108.800 -0.105 0.000 2.136 273 G HA2 -0.257 3.709 3.960 0.011 0.000 0.242 273 G HA3 -0.257 3.709 3.960 0.011 0.000 0.242 273 G C 0.046 175.016 174.900 0.116 0.000 0.989 273 G CA 0.290 45.396 45.100 0.009 0.000 0.682 273 G HN 0.444 nan 8.290 nan 0.000 0.522 274 I N 0.178 120.834 120.570 0.144 0.000 2.693 274 I HA 0.594 4.771 4.170 0.011 0.000 0.303 274 I C 0.248 176.600 176.117 0.392 0.000 1.025 274 I CA -1.297 60.144 61.300 0.234 0.000 1.086 274 I CB 1.992 40.078 38.000 0.143 0.000 1.268 274 I HN -0.057 nan 8.210 nan 0.000 0.440 275 I N 3.535 124.366 120.570 0.434 0.000 2.378 275 I HA 0.320 4.497 4.170 0.011 0.000 0.291 275 I C -0.335 176.078 176.117 0.494 0.000 0.992 275 I CA -0.090 61.502 61.300 0.487 0.000 1.154 275 I CB 1.791 40.039 38.000 0.413 0.000 1.315 275 I HN 0.491 nan 8.210 nan 0.000 0.448 276 S N 4.365 120.341 115.700 0.460 0.000 2.621 276 S HA 0.478 4.955 4.470 0.011 0.000 0.302 276 S C -0.976 173.660 174.600 0.061 0.000 1.093 276 S CA -0.562 57.716 58.200 0.130 0.000 1.017 276 S CB 2.132 65.330 63.200 -0.004 0.000 1.077 276 S HN 0.724 nan 8.310 nan 0.000 0.517 277 C N 2.921 121.965 119.300 -0.428 0.000 2.369 277 C HA 0.847 5.314 4.460 0.011 0.000 0.322 277 C C -1.889 172.616 174.990 -0.807 0.000 1.258 277 C CA -0.736 57.951 59.018 -0.551 0.000 1.487 277 C CB -0.866 26.600 27.740 -0.457 0.000 2.165 277 C HN 0.862 nan 8.230 nan 0.000 0.483 278 W N 4.283 125.390 121.300 -0.323 0.000 2.844 278 W HA 0.449 5.113 4.660 0.008 0.000 0.340 278 W C -0.141 176.232 176.519 -0.242 0.000 1.093 278 W CA -0.626 56.543 57.345 -0.294 0.000 1.212 278 W CB 0.796 30.106 29.460 -0.251 0.000 1.422 278 W HN 0.632 nan 8.180 nan 0.000 0.515 279 N N 2.831 121.491 118.700 -0.067 0.000 2.485 279 N HA 0.226 4.973 4.740 0.011 0.000 0.243 279 N C 0.255 175.846 175.510 0.136 0.000 0.987 279 N CA -0.131 52.924 53.050 0.007 0.000 0.940 279 N CB 0.947 39.332 38.487 -0.170 0.000 1.122 279 N HN 0.617 nan 8.380 nan 0.000 0.509 280 L N 2.254 123.658 121.223 0.301 0.000 2.478 280 L HA -0.040 4.306 4.340 0.011 0.000 0.223 280 L C 1.438 178.443 176.870 0.226 0.000 1.140 280 L CA 0.538 55.596 54.840 0.364 0.000 0.842 280 L CB 0.055 42.454 42.059 0.567 0.000 0.953 280 L HN 0.443 nan 8.230 nan 0.000 0.452 281 Q N -0.289 119.618 119.800 0.178 0.000 2.137 281 Q HA -0.092 4.254 4.340 0.011 0.000 0.198 281 Q C 2.216 178.220 176.000 0.007 0.000 0.960 281 Q CA 1.847 57.713 55.803 0.104 0.000 0.847 281 Q CB -0.239 28.572 28.738 0.121 0.000 0.915 281 Q HN 0.480 nan 8.270 nan 0.000 0.448 282 T N -3.290 111.257 114.554 -0.011 0.000 3.069 282 T HA 0.232 4.588 4.350 0.011 0.000 0.252 282 T C 0.231 174.853 174.700 -0.129 0.000 1.053 282 T CA -0.340 61.720 62.100 -0.067 0.000 0.964 282 T CB 0.089 68.924 68.868 -0.056 0.000 1.005 282 T HN 0.199 nan 8.240 nan 0.000 0.532 283 R N 0.869 121.274 120.500 -0.159 0.000 3.516 283 R HA -0.141 4.206 4.340 0.011 0.000 0.271 283 R C -0.816 175.394 176.300 -0.151 0.000 1.098 283 R CA 0.700 56.651 56.100 -0.248 0.000 0.732 283 R CB -1.868 28.144 30.300 -0.481 0.000 1.152 283 R HN 0.544 nan 8.270 nan 0.000 0.455 284 K N 0.685 121.018 120.400 -0.111 0.000 2.375 284 K HA 0.344 4.670 4.320 0.011 0.000 0.249 284 K C -0.356 176.148 176.600 -0.161 0.000 0.942 284 K CA -1.036 55.185 56.287 -0.110 0.000 0.806 284 K CB 2.151 34.573 32.500 -0.131 0.000 1.227 284 K HN -0.055 nan 8.250 nan 0.000 0.430 285 K N 3.349 123.599 120.400 -0.249 0.000 2.339 285 K HA 0.105 4.431 4.320 0.011 0.000 0.286 285 K C 0.637 176.924 176.600 -0.522 0.000 1.050 285 K CA -0.289 55.624 56.287 -0.623 0.000 0.956 285 K CB 0.504 32.477 32.500 -0.879 0.000 0.990 285 K HN 0.490 nan 8.250 nan 0.000 0.475 286 I N 3.374 123.587 120.570 -0.595 0.000 2.333 286 I HA -0.141 4.036 4.170 0.011 0.000 0.246 286 I C 0.708 176.559 176.117 -0.443 0.000 1.106 286 I CA 1.398 62.399 61.300 -0.498 0.000 1.411 286 I CB -0.948 36.686 38.000 -0.610 0.000 1.082 286 I HN 0.780 nan 8.210 nan 0.000 0.420 287 K N -0.442 119.642 120.400 -0.527 0.000 2.809 287 K HA 0.283 4.609 4.320 0.011 0.000 0.293 287 K C -1.482 174.841 176.600 -0.462 0.000 1.061 287 K CA -0.776 55.238 56.287 -0.455 0.000 0.837 287 K CB 1.067 33.318 32.500 -0.416 0.000 1.524 287 K HN -0.235 nan 8.250 nan 0.000 0.370 288 N N 0.063 118.541 118.700 -0.370 0.000 2.284 288 N HA 0.522 5.269 4.740 0.011 0.000 0.300 288 N C -1.486 173.874 175.510 -0.250 0.000 1.047 288 N CA -0.536 52.375 53.050 -0.232 0.000 0.821 288 N CB 0.844 39.222 38.487 -0.181 0.000 1.337 288 N HN 0.391 nan 8.380 nan 0.000 0.482 289 F N 0.961 120.862 119.950 -0.082 0.000 2.378 289 F HA 0.513 5.046 4.527 0.009 0.000 0.319 289 F C 1.360 176.987 175.800 -0.288 0.000 1.155 289 F CA -0.672 57.240 58.000 -0.146 0.000 1.157 289 F CB 0.576 39.523 39.000 -0.088 0.000 1.252 289 F HN 0.393 nan 8.300 nan 0.000 0.550 290 A N 2.096 124.798 122.820 -0.196 0.000 2.498 290 A HA 0.124 4.451 4.320 0.011 0.000 0.239 290 A C 0.224 177.503 177.584 -0.507 0.000 1.068 290 A CA -0.521 51.341 52.037 -0.290 0.000 0.766 290 A CB -0.106 18.743 19.000 -0.252 0.000 1.003 290 A HN 0.758 nan 8.150 nan 0.000 0.497 291 K N 1.917 122.133 120.400 -0.307 0.000 2.472 291 K HA 0.085 4.412 4.320 0.011 0.000 0.280 291 K C -0.119 176.282 176.600 -0.332 0.000 1.028 291 K CA 0.235 56.375 56.287 -0.245 0.000 1.045 291 K CB -0.027 32.407 32.500 -0.110 0.000 0.902 291 K HN 0.589 nan 8.250 nan 0.000 0.478 292 F N 2.859 122.721 119.950 -0.147 0.000 2.098 292 F HA -0.124 4.410 4.527 0.012 0.000 0.294 292 F C 1.360 177.094 175.800 -0.110 0.000 1.107 292 F CA 1.322 59.170 58.000 -0.253 0.000 1.234 292 F CB -0.141 38.544 39.000 -0.524 0.000 1.002 292 F HN 0.737 nan 8.300 nan 0.000 0.472 293 N N -1.570 117.212 118.700 0.136 0.000 3.588 293 N HA 0.105 4.852 4.740 0.011 0.000 0.340 293 N C -0.009 175.542 175.510 0.068 0.000 1.609 293 N CA -0.525 52.591 53.050 0.110 0.000 0.811 293 N CB 0.736 39.325 38.487 0.170 0.000 2.184 293 N HN -0.058 nan 8.380 nan 0.000 0.577 294 E N -0.149 120.088 120.200 0.061 0.000 2.502 294 E HA 0.085 4.442 4.350 0.011 0.000 0.194 294 E C -0.629 175.991 176.600 0.034 0.000 1.062 294 E CA 0.471 56.895 56.400 0.040 0.000 0.867 294 E CB 0.104 29.828 29.700 0.040 0.000 0.888 294 E HN 0.313 nan 8.360 nan 0.000 0.510 295 D N 0.004 120.428 120.400 0.040 0.000 2.384 295 D HA 0.214 4.861 4.640 0.011 0.000 0.250 295 D C -0.250 176.049 176.300 -0.002 0.000 1.029 295 D CA -0.381 53.630 54.000 0.019 0.000 0.990 295 D CB 1.632 42.443 40.800 0.018 0.000 1.175 295 D HN -0.190 nan 8.370 nan 0.000 0.532 296 S N 0.004 115.686 115.700 -0.030 0.000 2.580 296 S HA 0.215 4.692 4.470 0.011 0.000 0.274 296 S C 0.141 174.693 174.600 -0.080 0.000 1.329 296 S CA -0.761 57.408 58.200 -0.052 0.000 1.036 296 S CB 1.087 64.252 63.200 -0.059 0.000 0.919 296 S HN 0.176 nan 8.310 nan 0.000 0.515 297 V N 3.767 123.635 119.914 -0.077 0.000 2.408 297 V HA 0.125 4.252 4.120 0.011 0.000 0.267 297 V C 1.044 177.066 176.094 -0.120 0.000 1.047 297 V CA -0.235 61.996 62.300 -0.115 0.000 0.937 297 V CB 0.706 32.474 31.823 -0.093 0.000 0.999 297 V HN 0.851 nan 8.190 nan 0.000 0.472 298 V N 1.528 121.351 119.914 -0.152 0.000 3.660 298 V HA 0.512 4.638 4.120 0.011 0.000 0.276 298 V C 0.282 176.343 176.094 -0.054 0.000 1.317 298 V CA 0.306 62.531 62.300 -0.125 0.000 1.097 298 V CB -0.040 31.601 31.823 -0.305 0.000 0.863 298 V HN 0.715 nan 8.190 nan 0.000 0.438 299 K N 1.189 121.542 120.400 -0.077 0.000 2.589 299 K HA 0.681 5.008 4.320 0.011 0.000 0.265 299 K C -1.305 175.242 176.600 -0.088 0.000 0.935 299 K CA -0.314 55.948 56.287 -0.041 0.000 0.850 299 K CB 1.956 34.456 32.500 0.001 0.000 1.372 299 K HN 0.510 nan 8.250 nan 0.000 0.420 300 I N -0.276 120.251 120.570 -0.071 0.000 2.969 300 I HA 0.991 5.168 4.170 0.011 0.000 0.307 300 I C -1.297 174.762 176.117 -0.097 0.000 1.149 300 I CA -1.156 60.070 61.300 -0.123 0.000 1.008 300 I CB 2.565 40.492 38.000 -0.123 0.000 1.232 300 I HN 0.631 nan 8.210 nan 0.000 0.435 301 A N 3.104 125.828 122.820 -0.159 0.000 2.455 301 A HA 0.786 5.112 4.320 0.011 0.000 0.300 301 A C -1.300 176.153 177.584 -0.217 0.000 1.040 301 A CA -0.476 51.490 52.037 -0.117 0.000 0.697 301 A CB 1.414 20.367 19.000 -0.079 0.000 1.265 301 A HN 0.853 nan 8.150 nan 0.000 0.407 302 C N 1.809 121.025 119.300 -0.140 0.000 2.455 302 C HA 0.921 5.387 4.460 0.011 0.000 0.320 302 C C 0.867 175.852 174.990 -0.008 0.000 1.226 302 C CA -0.178 58.731 59.018 -0.182 0.000 1.569 302 C CB 0.995 28.677 27.740 -0.097 0.000 2.200 302 C HN 1.135 nan 8.230 nan 0.000 0.491 303 S N 1.106 116.822 115.700 0.026 0.000 2.851 303 S HA 0.476 4.953 4.470 0.011 0.000 0.317 303 S C 0.135 174.852 174.600 0.195 0.000 1.144 303 S CA -0.347 57.922 58.200 0.116 0.000 0.862 303 S CB 0.829 64.090 63.200 0.102 0.000 1.259 303 S HN 0.578 nan 8.310 nan 0.000 0.564 304 D N 0.872 121.363 120.400 0.151 0.000 2.144 304 D HA 0.020 4.667 4.640 0.011 0.000 0.199 304 D C 1.212 177.576 176.300 0.107 0.000 0.984 304 D CA 1.375 55.439 54.000 0.107 0.000 0.834 304 D CB -0.085 40.770 40.800 0.092 0.000 0.955 304 D HN 0.503 nan 8.370 nan 0.000 0.465 305 N N -0.349 118.456 118.700 0.176 0.000 2.273 305 N HA 0.169 4.916 4.740 0.011 0.000 0.192 305 N C 0.386 176.036 175.510 0.234 0.000 1.132 305 N CA 0.106 53.271 53.050 0.191 0.000 0.887 305 N CB 1.568 40.187 38.487 0.219 0.000 1.048 305 N HN 0.335 nan 8.380 nan 0.000 0.490 306 I N -2.459 118.183 120.570 0.120 0.000 2.994 306 I HA 0.515 4.691 4.170 0.011 0.000 0.306 306 I C -1.515 174.219 176.117 -0.639 0.000 1.195 306 I CA -1.089 60.059 61.300 -0.252 0.000 1.001 306 I CB 2.796 40.367 38.000 -0.715 0.000 1.244 306 I HN -0.284 nan 8.210 nan 0.000 0.437 307 L N 5.162 125.798 121.223 -0.979 0.000 2.372 307 L HA 0.566 4.913 4.340 0.011 0.000 0.273 307 L C -1.055 175.396 176.870 -0.697 0.000 0.989 307 L CA -0.405 53.799 54.840 -1.060 0.000 0.841 307 L CB 1.190 42.359 42.059 -1.483 0.000 1.225 307 L HN 0.980 nan 8.230 nan 0.000 0.414 308 C N 6.720 125.695 119.300 -0.542 0.000 2.350 308 C HA 0.790 5.256 4.460 0.011 0.000 0.348 308 C C -0.095 174.680 174.990 -0.360 0.000 1.260 308 C CA -0.658 58.096 59.018 -0.441 0.000 1.966 308 C CB 0.204 27.715 27.740 -0.381 0.000 2.380 308 C HN 0.803 nan 8.230 nan 0.000 0.535 309 L N 4.331 125.349 121.223 -0.341 0.000 2.376 309 L HA 1.056 5.402 4.340 0.011 0.000 0.258 309 L C -0.549 176.178 176.870 -0.239 0.000 1.013 309 L CA -0.565 54.084 54.840 -0.319 0.000 0.822 309 L CB 1.789 43.558 42.059 -0.484 0.000 1.388 309 L HN 0.779 nan 8.230 nan 0.000 0.413 310 A N 0.452 123.150 122.820 -0.204 0.000 2.393 310 A HA 0.852 5.178 4.320 0.011 0.000 0.306 310 A C -0.447 177.042 177.584 -0.158 0.000 1.050 310 A CA -0.103 51.846 52.037 -0.147 0.000 0.724 310 A CB 1.650 20.583 19.000 -0.112 0.000 1.248 310 A HN 0.919 nan 8.150 nan 0.000 0.424 311 T N -0.667 113.824 114.554 -0.105 0.000 2.823 311 T HA 0.812 5.168 4.350 0.011 0.000 0.279 311 T C -0.176 174.452 174.700 -0.119 0.000 0.998 311 T CA -0.515 61.525 62.100 -0.099 0.000 0.994 311 T CB 1.312 70.177 68.868 -0.004 0.000 0.960 311 T HN 0.612 nan 8.240 nan 0.000 0.448 312 S N 1.151 116.739 115.700 -0.186 0.000 2.588 312 S HA 0.459 4.935 4.470 0.011 0.000 0.275 312 S C -1.375 173.158 174.600 -0.112 0.000 1.130 312 S CA -0.879 57.194 58.200 -0.212 0.000 0.855 312 S CB 1.823 64.676 63.200 -0.577 0.000 1.116 312 S HN 0.899 nan 8.310 nan 0.000 0.472 313 D N 2.089 122.495 120.400 0.010 0.000 2.336 313 D HA 0.212 4.859 4.640 0.011 0.000 0.249 313 D C -0.349 176.064 176.300 0.188 0.000 1.213 313 D CA -0.136 53.911 54.000 0.079 0.000 0.870 313 D CB 0.631 41.494 40.800 0.106 0.000 1.076 313 D HN 0.559 nan 8.370 nan 0.000 0.483 314 D N 1.040 121.461 120.400 0.035 0.000 2.593 314 D HA -0.059 4.588 4.640 0.011 0.000 0.241 314 D C 1.187 177.200 176.300 -0.479 0.000 1.257 314 D CA -0.197 53.657 54.000 -0.243 0.000 0.828 314 D CB -0.348 40.330 40.800 -0.204 0.000 1.049 314 D HN 0.289 nan 8.370 nan 0.000 0.490 315 T N -1.870 112.598 114.554 -0.142 0.000 3.025 315 T HA -0.151 4.206 4.350 0.011 0.000 0.270 315 T C 1.647 176.285 174.700 -0.103 0.000 1.126 315 T CA 0.519 62.559 62.100 -0.099 0.000 1.105 315 T CB -1.136 67.736 68.868 0.007 0.000 0.884 315 T HN 0.289 nan 8.240 nan 0.000 0.522 316 F N 2.662 122.602 119.950 -0.016 0.000 2.451 316 F HA 0.153 4.689 4.527 0.014 0.000 0.299 316 F C 2.023 177.791 175.800 -0.054 0.000 1.101 316 F CA 0.362 58.336 58.000 -0.043 0.000 1.436 316 F CB -0.721 38.235 39.000 -0.072 0.000 1.074 316 F HN 0.215 nan 8.300 nan 0.000 0.553 317 K N 1.138 121.213 120.400 -0.542 0.000 2.442 317 K HA -0.072 4.255 4.320 0.011 0.000 0.198 317 K C 0.854 177.359 176.600 -0.157 0.000 1.042 317 K CA 1.575 57.657 56.287 -0.342 0.000 0.958 317 K CB -0.952 31.290 32.500 -0.430 0.000 0.766 317 K HN 0.472 nan 8.250 nan 0.000 0.474 318 T N -2.160 112.324 114.554 -0.116 0.000 3.085 318 T HA 0.177 4.533 4.350 0.011 0.000 0.264 318 T C 0.157 174.836 174.700 -0.035 0.000 1.019 318 T CA -0.788 61.267 62.100 -0.076 0.000 0.910 318 T CB -0.147 68.673 68.868 -0.081 0.000 1.059 318 T HN 0.006 nan 8.240 nan 0.000 0.542 319 N N 1.812 120.510 118.700 -0.004 0.000 2.479 319 N HA 0.381 5.127 4.740 0.011 0.000 0.257 319 N C 1.525 177.036 175.510 0.001 0.000 1.232 319 N CA 0.388 53.447 53.050 0.014 0.000 0.920 319 N CB 1.130 39.646 38.487 0.048 0.000 1.105 319 N HN 0.334 nan 8.380 nan 0.000 0.444 320 A N 1.077 123.896 122.820 -0.002 0.000 1.972 320 A HA 0.170 4.497 4.320 0.011 0.000 0.219 320 A C 0.796 178.377 177.584 -0.005 0.000 1.169 320 A CA 1.779 53.812 52.037 -0.007 0.000 0.635 320 A CB -0.117 18.880 19.000 -0.006 0.000 0.810 320 A HN 0.752 nan 8.150 nan 0.000 0.446 321 A N -1.088 121.732 122.820 -0.000 0.000 2.593 321 A HA 0.566 4.893 4.320 0.011 0.000 0.290 321 A C 0.045 177.629 177.584 0.000 0.000 1.126 321 A CA -0.124 51.911 52.037 -0.003 0.000 0.695 321 A CB 0.540 19.536 19.000 -0.006 0.000 1.290 321 A HN 0.675 nan 8.150 nan 0.000 0.414 322 I N -0.169 120.396 120.570 -0.009 0.000 3.771 322 I HA 0.298 4.474 4.170 0.011 0.000 0.327 322 I C -0.671 175.428 176.117 -0.029 0.000 1.435 322 I CA 0.220 61.509 61.300 -0.019 0.000 1.259 322 I CB -1.145 36.837 38.000 -0.030 0.000 1.292 322 I HN 0.495 nan 8.210 nan 0.000 0.429 323 D N 0.339 120.726 120.400 -0.021 0.000 3.868 323 D HA 0.089 4.736 4.640 0.011 0.000 0.283 323 D C -0.489 175.802 176.300 -0.014 0.000 1.439 323 D CA -0.246 53.741 54.000 -0.022 0.000 0.760 323 D CB -0.427 40.362 40.800 -0.019 0.000 1.335 323 D HN 0.473 nan 8.370 nan 0.000 0.737 324 Q N 0.337 120.130 119.800 -0.011 0.000 2.204 324 Q HA 0.473 4.820 4.340 0.011 0.000 0.254 324 Q C -0.025 175.972 176.000 -0.005 0.000 0.981 324 Q CA -0.678 55.123 55.803 -0.003 0.000 0.897 324 Q CB 1.501 30.242 28.738 0.006 0.000 1.273 324 Q HN 0.011 nan 8.270 nan 0.000 0.464 325 T N 1.387 115.941 114.554 -0.001 0.000 2.946 325 T HA 0.039 4.395 4.350 0.011 0.000 0.311 325 T C 0.592 175.294 174.700 0.003 0.000 1.063 325 T CA 0.308 62.408 62.100 0.000 0.000 1.139 325 T CB 0.299 69.170 68.868 0.004 0.000 0.994 325 T HN 0.422 nan 8.240 nan 0.000 0.547 326 I N 0.977 121.547 120.570 -0.000 0.000 6.424 326 I HA 0.338 4.515 4.170 0.011 0.000 0.182 326 I C -0.118 176.008 176.117 0.015 0.000 0.947 326 I CA -0.388 60.914 61.300 0.003 0.000 1.981 326 I CB 0.457 38.449 38.000 -0.015 0.000 1.368 326 I HN 0.656 nan 8.210 nan 0.000 0.516 327 E N 1.228 121.437 120.200 0.015 0.000 4.167 327 E HA -0.102 4.255 4.350 0.011 0.000 0.171 327 E C -1.690 174.931 176.600 0.036 0.000 1.429 327 E CA 0.238 56.652 56.400 0.023 0.000 0.966 327 E CB -1.220 28.493 29.700 0.021 0.000 1.061 327 E HN 0.349 nan 8.360 nan 0.000 0.379 328 L N 2.220 123.469 121.223 0.044 0.000 2.334 328 L HA 0.492 4.838 4.340 0.011 0.000 0.275 328 L C 1.166 178.071 176.870 0.059 0.000 1.036 328 L CA -0.924 53.956 54.840 0.066 0.000 0.807 328 L CB 1.288 43.404 42.059 0.095 0.000 1.231 328 L HN 0.332 nan 8.230 nan 0.000 0.438 329 N N 0.510 119.246 118.700 0.059 0.000 2.374 329 N HA 0.210 4.957 4.740 0.011 0.000 0.241 329 N C -0.223 175.317 175.510 0.050 0.000 1.262 329 N CA -0.349 52.730 53.050 0.050 0.000 0.880 329 N CB 0.612 39.127 38.487 0.047 0.000 1.105 329 N HN 0.686 nan 8.380 nan 0.000 0.438 330 A N 1.259 124.104 122.820 0.042 0.000 2.371 330 A HA 0.267 4.594 4.320 0.011 0.000 0.257 330 A C 0.270 177.871 177.584 0.028 0.000 1.089 330 A CA -0.432 51.629 52.037 0.039 0.000 0.794 330 A CB 0.443 19.463 19.000 0.033 0.000 1.029 330 A HN 0.596 nan 8.150 nan 0.000 0.488 331 S N 0.325 116.039 115.700 0.023 0.000 2.589 331 S HA 0.487 4.963 4.470 0.011 0.000 0.265 331 S C 0.321 174.907 174.600 -0.023 0.000 1.342 331 S CA -0.217 57.980 58.200 -0.004 0.000 1.005 331 S CB 0.623 63.822 63.200 -0.000 0.000 0.909 331 S HN 0.759 nan 8.310 nan 0.000 0.555 332 S N 0.542 116.214 115.700 -0.047 0.000 2.549 332 S HA 0.634 5.110 4.470 0.011 0.000 0.280 332 S C -0.959 173.525 174.600 -0.194 0.000 1.109 332 S CA -0.666 57.453 58.200 -0.134 0.000 0.905 332 S CB 1.008 64.177 63.200 -0.052 0.000 1.081 332 S HN 0.543 nan 8.310 nan 0.000 0.477 333 I N 2.244 122.577 120.570 -0.396 0.000 2.545 333 I HA 0.540 4.716 4.170 0.011 0.000 0.292 333 I C -1.601 174.188 176.117 -0.546 0.000 1.040 333 I CA -0.694 60.399 61.300 -0.345 0.000 1.068 333 I CB 1.705 39.517 38.000 -0.313 0.000 1.251 333 I HN 0.583 nan 8.210 nan 0.000 0.424 334 Y N 5.133 125.246 120.300 -0.312 0.000 2.576 334 Y HA 0.655 5.213 4.550 0.013 0.000 0.346 334 Y C -0.380 175.307 175.900 -0.355 0.000 1.018 334 Y CA -0.908 57.023 58.100 -0.281 0.000 1.050 334 Y CB 2.101 40.394 38.460 -0.279 0.000 1.280 334 Y HN 0.264 nan 8.280 nan 0.000 0.474 335 I N 3.411 123.890 120.570 -0.151 0.000 2.447 335 I HA 0.388 4.564 4.170 0.011 0.000 0.287 335 I C -1.032 174.880 176.117 -0.341 0.000 1.023 335 I CA -0.554 60.496 61.300 -0.417 0.000 1.083 335 I CB 1.625 39.224 38.000 -0.668 0.000 1.245 335 I HN 0.433 nan 8.210 nan 0.000 0.434 336 I N 6.405 126.741 120.570 -0.390 0.000 2.287 336 I HA 0.254 4.430 4.170 0.011 0.000 0.290 336 I C -0.371 175.647 176.117 -0.165 0.000 1.069 336 I CA -0.311 60.882 61.300 -0.178 0.000 1.237 336 I CB 0.198 38.065 38.000 -0.222 0.000 1.418 336 I HN 0.325 nan 8.210 nan 0.000 0.481 337 F N 4.311 124.278 119.950 0.029 0.000 2.418 337 F HA 0.111 4.645 4.527 0.011 0.000 0.341 337 F C 1.192 177.075 175.800 0.137 0.000 1.120 337 F CA 0.106 58.143 58.000 0.063 0.000 1.232 337 F CB 0.329 39.360 39.000 0.052 0.000 1.175 337 F HN 0.506 nan 8.300 nan 0.000 0.569 338 D N 1.464 122.070 120.400 0.344 0.000 2.701 338 D HA -0.308 4.338 4.640 0.011 0.000 0.235 338 D C 0.872 177.302 176.300 0.216 0.000 1.155 338 D CA 1.039 55.171 54.000 0.220 0.000 0.649 338 D CB -1.463 39.449 40.800 0.186 0.000 1.050 338 D HN 0.759 nan 8.370 nan 0.000 0.425 339 Y N 0.032 120.385 120.300 0.088 0.000 2.403 339 Y HA -0.040 4.516 4.550 0.011 0.000 0.291 339 Y C 0.953 176.968 175.900 0.193 0.000 1.143 339 Y CA 1.051 59.245 58.100 0.157 0.000 1.257 339 Y CB 0.044 38.533 38.460 0.050 0.000 0.984 339 Y HN 0.307 nan 8.280 nan 0.000 0.550 340 E N 0.000 119.969 120.200 -0.384 0.000 2.725 340 E HA 0.000 4.357 4.350 0.011 0.000 0.291 340 E CA 0.000 56.188 56.400 -0.354 0.000 0.976 340 E CB 0.000 29.302 29.700 -0.663 0.000 0.812 340 E HN 0.000 nan 8.360 nan 0.000 0.440