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 1lvw_1_A DATA FIRST_RESID -2 DATA SEQUENCE GAHMKGIVLA GGSGTRLYPI TRAVSKQLLP IYDKPMIYYP LSVLMLAGIR DATA SEQUENCE DILIISTPRD LPLYRDLLGD GSQFGVRFSY RVQEEPRGIA DAFIVGKDFI DATA SEQUENCE GDSKVALVLG DNVFYGHRFS EILRRAASLE DGAVIFGYYV RDPRPFGVVE DATA SEQUENCE FDSEGRVISI EEKPSRPKSN YVVPGLYFYD NQVVEIARRI EPSDRGELEI DATA SEQUENCE TSVNEEYLRM GKLRVELMGR GMAWLDTGTH DGLLEASSFI ETIQKRQGFY DATA SEQUENCE IACLEEIAYN NGWITREDVL EMAEKLEKTD YGKYLRDLAE GNFHG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 -2 G C 0.000 174.854 174.900 -0.076 0.000 0.946 -2 G CA 0.000 45.068 45.100 -0.053 0.000 0.502 -1 A N -0.514 122.245 122.820 -0.102 0.000 1.475 -1 A HA 0.409 4.730 4.320 0.002 0.000 0.201 -1 A C -0.063 177.313 177.584 -0.346 0.000 1.981 -1 A CA 0.150 52.057 52.037 -0.217 0.000 1.612 -1 A CB 0.406 19.285 19.000 -0.201 0.000 1.532 -1 A HN 0.256 nan 8.150 nan 0.000 0.294 0 H N -0.467 118.586 119.070 -0.029 0.000 2.768 0 H HA 0.480 5.037 4.556 0.001 0.000 0.371 0 H C -0.627 174.696 175.328 -0.008 0.000 1.151 0 H CA -0.482 55.556 56.048 -0.016 0.000 1.165 0 H CB 1.578 31.321 29.762 -0.032 0.000 1.722 0 H HN 0.510 nan 8.280 nan 0.000 0.543 1 M N 2.591 122.297 119.600 0.176 0.000 2.238 1 M HA 0.121 4.602 4.480 0.002 0.000 0.350 1 M C -0.554 175.815 176.300 0.114 0.000 1.321 1 M CA 0.463 55.845 55.300 0.135 0.000 1.097 1 M CB 0.208 32.911 32.600 0.172 0.000 1.713 1 M HN 0.440 nan 8.290 nan 0.000 0.455 2 K N 2.748 123.203 120.400 0.092 0.000 2.240 2 K HA 0.793 5.114 4.320 0.002 0.000 0.237 2 K C -0.181 176.538 176.600 0.199 0.000 1.027 2 K CA -0.759 55.596 56.287 0.113 0.000 0.937 2 K CB 1.563 34.039 32.500 -0.039 0.000 1.171 2 K HN 0.856 nan 8.250 nan 0.000 0.479 3 G N 0.291 109.262 108.800 0.286 0.000 2.612 3 G HA2 0.683 4.644 3.960 0.002 0.000 0.298 3 G HA3 0.683 4.644 3.960 0.002 0.000 0.298 3 G C -1.232 173.772 174.900 0.173 0.000 1.336 3 G CA -0.606 44.605 45.100 0.186 0.000 0.953 3 G HN 0.410 nan 8.290 nan 0.000 0.482 4 I N 0.740 121.347 120.570 0.060 0.000 2.533 4 I HA 0.367 4.538 4.170 0.002 0.000 0.290 4 I C -0.757 175.312 176.117 -0.080 0.000 1.056 4 I CA -1.089 60.169 61.300 -0.070 0.000 1.057 4 I CB 2.634 40.579 38.000 -0.092 0.000 1.240 4 I HN 0.112 nan 8.210 nan 0.000 0.423 5 V N 6.378 126.212 119.914 -0.134 0.000 2.357 5 V HA 0.300 4.421 4.120 0.002 0.000 0.284 5 V C -0.348 175.649 176.094 -0.161 0.000 1.018 5 V CA -0.633 61.598 62.300 -0.114 0.000 0.841 5 V CB 1.788 33.538 31.823 -0.121 0.000 0.991 5 V HN 0.402 nan 8.190 nan 0.000 0.437 6 L N 5.518 126.673 121.223 -0.114 0.000 2.261 6 L HA 0.707 5.048 4.340 0.002 0.000 0.289 6 L C 0.615 177.412 176.870 -0.122 0.000 1.059 6 L CA 0.313 55.079 54.840 -0.124 0.000 0.816 6 L CB 0.894 42.904 42.059 -0.082 0.000 1.191 6 L HN 0.715 nan 8.230 nan 0.000 0.431 7 A N 4.271 126.970 122.820 -0.202 0.000 2.959 7 A HA 0.716 5.037 4.320 0.002 0.000 0.280 7 A C 0.419 177.898 177.584 -0.175 0.000 0.953 7 A CA 0.094 51.992 52.037 -0.232 0.000 1.047 7 A CB -0.344 18.345 19.000 -0.519 0.000 1.147 7 A HN 0.773 nan 8.150 nan 0.000 0.489 8 G N -0.341 108.411 108.800 -0.080 0.000 2.782 8 G HA2 0.507 4.468 3.960 0.002 0.000 0.201 8 G HA3 0.507 4.468 3.960 0.002 0.000 0.201 8 G C 0.617 175.529 174.900 0.020 0.000 1.374 8 G CA -0.148 44.938 45.100 -0.022 0.000 1.039 8 G HN 0.895 nan 8.290 nan 0.000 0.576 9 G N -0.131 108.684 108.800 0.024 0.000 2.224 9 G HA2 0.405 4.367 3.960 0.002 0.000 0.239 9 G HA3 0.405 4.367 3.960 0.002 0.000 0.239 9 G C 0.472 175.392 174.900 0.034 0.000 1.240 9 G CA 0.945 46.065 45.100 0.033 0.000 0.896 9 G HN 1.165 nan 8.290 nan 0.000 0.496 10 S N 1.527 117.250 115.700 0.039 0.000 2.726 10 S HA 0.860 5.331 4.470 0.002 0.000 0.308 10 S C 0.741 175.362 174.600 0.034 0.000 1.115 10 S CA -0.202 58.019 58.200 0.036 0.000 0.965 10 S CB 1.759 64.982 63.200 0.037 0.000 1.145 10 S HN 1.003 nan 8.310 nan 0.000 0.532 11 G N -0.027 108.789 108.800 0.027 0.000 2.485 11 G HA2 0.397 4.358 3.960 0.002 0.000 0.260 11 G HA3 0.397 4.358 3.960 0.002 0.000 0.260 11 G C 0.615 175.538 174.900 0.038 0.000 1.459 11 G CA 0.153 45.267 45.100 0.023 0.000 1.060 11 G HN 1.212 nan 8.290 nan 0.000 0.546 12 T N -4.006 110.569 114.554 0.036 0.000 3.174 12 T HA 0.353 4.704 4.350 0.002 0.000 0.269 12 T C 2.028 176.777 174.700 0.082 0.000 1.017 12 T CA 0.882 63.030 62.100 0.080 0.000 0.899 12 T CB 0.346 69.230 68.868 0.028 0.000 1.077 12 T HN 0.616 nan 8.240 nan 0.000 0.552 13 R N 1.627 122.141 120.500 0.024 0.000 2.127 13 R HA 0.241 4.582 4.340 0.002 0.000 0.238 13 R C 2.060 178.328 176.300 -0.053 0.000 1.134 13 R CA 1.620 57.708 56.100 -0.020 0.000 0.975 13 R CB -1.484 28.780 30.300 -0.060 0.000 0.865 13 R HN 0.645 nan 8.270 nan 0.000 0.447 14 L N -0.410 120.799 121.223 -0.023 0.000 2.628 14 L HA 0.255 4.596 4.340 0.002 0.000 0.229 14 L C 0.661 177.650 176.870 0.198 0.000 1.137 14 L CA -0.693 54.124 54.840 -0.038 0.000 0.909 14 L CB -0.258 41.779 42.059 -0.036 0.000 1.137 14 L HN 0.502 nan 8.230 nan 0.000 0.470 15 Y N 3.888 124.233 120.300 0.076 0.000 2.811 15 Y HA -0.039 4.512 4.550 0.002 0.000 0.334 15 Y C -1.158 174.816 175.900 0.123 0.000 1.247 15 Y CA -1.014 57.134 58.100 0.080 0.000 1.526 15 Y CB 0.639 39.124 38.460 0.042 0.000 1.284 15 Y HN -0.019 nan 8.280 nan 0.000 0.586 16 P HA 0.009 nan 4.420 nan 0.000 0.262 16 P C 1.039 178.103 177.300 -0.394 0.000 1.304 16 P CA 0.576 63.042 63.100 -1.056 0.000 0.859 16 P CB -0.293 30.747 31.700 -1.099 0.000 1.310 17 I N -1.562 118.912 120.570 -0.160 0.000 2.830 17 I HA -0.040 4.131 4.170 0.002 0.000 0.263 17 I C 1.010 177.098 176.117 -0.048 0.000 1.230 17 I CA 1.375 62.625 61.300 -0.084 0.000 1.480 17 I CB -1.186 36.802 38.000 -0.019 0.000 1.095 17 I HN -0.173 nan 8.210 nan 0.000 0.455 18 T N -2.251 112.289 114.554 -0.023 0.000 3.105 18 T HA 0.214 4.565 4.350 0.002 0.000 0.253 18 T C 1.674 176.384 174.700 0.016 0.000 1.047 18 T CA -0.227 61.879 62.100 0.009 0.000 0.944 18 T CB -0.034 68.860 68.868 0.043 0.000 1.016 18 T HN 0.386 nan 8.240 nan 0.000 0.544 19 R N 1.433 121.919 120.500 -0.024 0.000 2.081 19 R HA 0.101 4.442 4.340 0.002 0.000 0.235 19 R C 2.046 178.350 176.300 0.007 0.000 1.131 19 R CA 1.580 57.691 56.100 0.018 0.000 0.960 19 R CB -0.312 29.967 30.300 -0.034 0.000 0.856 19 R HN 0.438 nan 8.270 nan 0.000 0.436 20 A N -0.477 122.328 122.820 -0.025 0.000 2.469 20 A HA 0.300 4.621 4.320 0.002 0.000 0.245 20 A C -0.344 177.221 177.584 -0.031 0.000 1.221 20 A CA -0.307 51.717 52.037 -0.023 0.000 0.946 20 A CB 1.039 20.019 19.000 -0.034 0.000 1.049 20 A HN 0.076 nan 8.150 nan 0.000 0.529 21 V N 0.823 120.718 119.914 -0.031 0.000 2.444 21 V HA 0.370 4.491 4.120 0.002 0.000 0.294 21 V C 0.438 176.524 176.094 -0.012 0.000 1.022 21 V CA -0.730 61.547 62.300 -0.039 0.000 0.850 21 V CB 1.442 33.236 31.823 -0.049 0.000 0.992 21 V HN 0.328 nan 8.190 nan 0.000 0.426 22 S N 3.640 119.335 115.700 -0.009 0.000 2.558 22 S HA 0.013 4.484 4.470 0.002 0.000 0.293 22 S C 1.406 176.044 174.600 0.065 0.000 1.292 22 S CA 0.170 58.403 58.200 0.056 0.000 1.063 22 S CB 0.362 63.627 63.200 0.109 0.000 0.831 22 S HN 0.858 nan 8.310 nan 0.000 0.499 23 K N 3.066 123.513 120.400 0.079 0.000 2.074 23 K HA -0.201 4.120 4.320 0.002 0.000 0.209 23 K C 1.418 178.069 176.600 0.084 0.000 1.048 23 K CA 1.932 58.256 56.287 0.062 0.000 0.926 23 K CB -0.150 32.380 32.500 0.051 0.000 0.713 23 K HN 0.671 nan 8.250 nan 0.000 0.444 24 Q N 0.143 120.040 119.800 0.161 0.000 2.482 24 Q HA 0.083 4.424 4.340 0.002 0.000 0.209 24 Q C 1.127 177.255 176.000 0.214 0.000 0.961 24 Q CA 0.424 56.349 55.803 0.203 0.000 0.945 24 Q CB 0.322 29.196 28.738 0.227 0.000 1.012 24 Q HN 0.341 nan 8.270 nan 0.000 0.515 25 L N -0.732 120.547 121.223 0.092 0.000 2.664 25 L HA 0.229 4.570 4.340 0.002 0.000 0.233 25 L C 0.060 176.910 176.870 -0.033 0.000 1.113 25 L CA -0.231 54.590 54.840 -0.031 0.000 0.896 25 L CB 0.302 42.243 42.059 -0.196 0.000 1.163 25 L HN 0.181 nan 8.230 nan 0.000 0.497 26 L N 2.373 123.595 121.223 -0.003 0.000 2.483 26 L HA 0.103 4.444 4.340 0.002 0.000 0.276 26 L C -1.847 175.015 176.870 -0.013 0.000 1.213 26 L CA -1.379 53.452 54.840 -0.015 0.000 0.843 26 L CB 0.069 42.127 42.059 -0.003 0.000 1.107 26 L HN -0.143 nan 8.230 nan 0.000 0.487 27 P HA 0.151 nan 4.420 nan 0.000 0.279 27 P C -0.937 176.366 177.300 0.005 0.000 1.239 27 P CA -0.203 62.882 63.100 -0.024 0.000 0.789 27 P CB 1.316 32.982 31.700 -0.058 0.000 0.933 28 I N 5.202 125.804 120.570 0.053 0.000 2.502 28 I HA 0.095 4.266 4.170 0.002 0.000 0.276 28 I C 0.880 177.088 176.117 0.152 0.000 1.057 28 I CA -0.389 60.920 61.300 0.015 0.000 1.163 28 I CB -0.365 37.500 38.000 -0.226 0.000 1.288 28 I HN 0.576 nan 8.210 nan 0.000 0.479 29 Y N 5.450 125.731 120.300 -0.032 0.000 2.749 29 Y HA -0.456 4.096 4.550 0.002 0.000 0.477 29 Y C 0.895 176.773 175.900 -0.037 0.000 1.115 29 Y CA 2.520 60.601 58.100 -0.032 0.000 2.869 29 Y CB -0.747 37.692 38.460 -0.035 0.000 1.077 29 Y HN 0.644 nan 8.280 nan 0.000 0.595 30 D N 0.577 120.839 120.400 -0.230 0.000 2.527 30 D HA 0.279 4.920 4.640 0.002 0.000 0.224 30 D C -0.256 175.930 176.300 -0.190 0.000 1.217 30 D CA 0.127 53.908 54.000 -0.365 0.000 0.819 30 D CB 0.353 40.847 40.800 -0.509 0.000 1.061 30 D HN 0.516 nan 8.370 nan 0.000 0.515 31 K N 0.342 120.690 120.400 -0.086 0.000 2.508 31 K HA 0.518 4.839 4.320 0.002 0.000 0.260 31 K C -3.027 173.489 176.600 -0.141 0.000 0.949 31 K CA -2.048 54.100 56.287 -0.231 0.000 0.834 31 K CB 2.553 34.910 32.500 -0.239 0.000 1.365 31 K HN -0.234 nan 8.250 nan 0.000 0.437 32 P HA 0.033 nan 4.420 nan 0.000 0.269 32 P C 0.477 177.835 177.300 0.098 0.000 1.209 32 P CA -0.040 62.976 63.100 -0.141 0.000 0.776 32 P CB 0.524 32.094 31.700 -0.217 0.000 0.876 33 M N 3.296 122.993 119.600 0.161 0.000 2.108 33 M HA -0.206 4.275 4.480 0.002 0.000 0.257 33 M C 1.704 178.211 176.300 0.344 0.000 1.071 33 M CA 1.982 57.437 55.300 0.258 0.000 1.093 33 M CB -0.470 32.202 32.600 0.119 0.000 1.345 33 M HN 0.333 nan 8.290 nan 0.000 0.403 34 I N -0.325 120.408 120.570 0.272 0.000 2.567 34 I HA -0.321 3.850 4.170 0.002 0.000 0.257 34 I C 1.510 177.803 176.117 0.294 0.000 1.184 34 I CA 1.090 62.547 61.300 0.262 0.000 1.451 34 I CB -0.162 38.003 38.000 0.275 0.000 1.089 34 I HN 0.311 nan 8.210 nan 0.000 0.441 35 Y N 0.181 120.505 120.300 0.041 0.000 2.274 35 Y HA -0.260 4.291 4.550 0.002 0.000 0.290 35 Y C 2.141 177.958 175.900 -0.139 0.000 1.145 35 Y CA 1.338 59.375 58.100 -0.105 0.000 1.203 35 Y CB -1.083 37.224 38.460 -0.255 0.000 0.984 35 Y HN 0.256 nan 8.280 nan 0.000 0.533 36 Y N 0.015 120.445 120.300 0.218 0.000 2.133 36 Y HA -0.153 4.399 4.550 0.002 0.000 0.287 36 Y C -0.034 175.948 175.900 0.136 0.000 1.134 36 Y CA 1.515 59.710 58.100 0.159 0.000 1.133 36 Y CB -2.017 36.504 38.460 0.102 0.000 0.987 36 Y HN 0.078 nan 8.280 nan 0.000 0.502 37 P HA -0.108 nan 4.420 nan 0.000 0.222 37 P C 1.505 178.885 177.300 0.134 0.000 1.153 37 P CA 1.356 64.558 63.100 0.169 0.000 0.798 37 P CB 0.018 31.778 31.700 0.100 0.000 0.796 38 L N 0.724 122.005 121.223 0.098 0.000 2.046 38 L HA -0.171 4.170 4.340 0.002 0.000 0.208 38 L C 2.912 179.819 176.870 0.063 0.000 1.077 38 L CA 2.199 57.078 54.840 0.066 0.000 0.747 38 L CB -1.090 40.969 42.059 0.000 0.000 0.896 38 L HN 0.120 nan 8.230 nan 0.000 0.432 39 S N -1.065 114.663 115.700 0.047 0.000 2.399 39 S HA -0.139 4.332 4.470 0.002 0.000 0.231 39 S C 1.872 176.541 174.600 0.114 0.000 1.022 39 S CA 1.201 59.432 58.200 0.053 0.000 0.983 39 S CB -0.651 62.588 63.200 0.066 0.000 0.803 39 S HN 0.183 nan 8.310 nan 0.000 0.480 40 V N 1.963 121.977 119.914 0.167 0.000 2.358 40 V HA -0.054 4.067 4.120 0.002 0.000 0.246 40 V C 2.571 178.732 176.094 0.110 0.000 1.047 40 V CA 1.661 64.060 62.300 0.165 0.000 1.035 40 V CB -0.748 31.233 31.823 0.265 0.000 0.658 40 V HN 0.485 nan 8.190 nan 0.000 0.452 41 L N -1.123 120.169 121.223 0.116 0.000 2.046 41 L HA -0.213 4.128 4.340 0.002 0.000 0.208 41 L C 2.520 179.492 176.870 0.170 0.000 1.077 41 L CA 1.721 56.635 54.840 0.122 0.000 0.747 41 L CB -0.477 41.646 42.059 0.107 0.000 0.896 41 L HN 0.320 nan 8.230 nan 0.000 0.432 42 M N -0.628 119.078 119.600 0.177 0.000 2.175 42 M HA -0.194 4.287 4.480 0.002 0.000 0.264 42 M C 2.219 178.591 176.300 0.119 0.000 1.063 42 M CA 1.620 57.076 55.300 0.259 0.000 1.119 42 M CB -0.274 32.447 32.600 0.202 0.000 1.377 42 M HN 0.218 nan 8.290 nan 0.000 0.415 43 L N -0.306 120.942 121.223 0.043 0.000 2.275 43 L HA -0.092 4.249 4.340 0.002 0.000 0.215 43 L C 2.460 179.322 176.870 -0.014 0.000 1.119 43 L CA 0.577 55.400 54.840 -0.028 0.000 0.790 43 L CB -0.589 41.450 42.059 -0.033 0.000 0.919 43 L HN 0.266 nan 8.230 nan 0.000 0.443 44 A N -0.598 122.258 122.820 0.060 0.000 2.238 44 A HA 0.298 4.619 4.320 0.002 0.000 0.208 44 A C 1.739 179.413 177.584 0.150 0.000 1.177 44 A CA 0.713 52.808 52.037 0.096 0.000 0.804 44 A CB -0.349 18.793 19.000 0.236 0.000 0.823 44 A HN 0.491 nan 8.150 nan 0.000 0.482 45 G N -0.925 108.005 108.800 0.216 0.000 2.141 45 G HA2 -0.212 3.749 3.960 0.002 0.000 0.242 45 G HA3 -0.212 3.749 3.960 0.002 0.000 0.242 45 G C 0.076 175.163 174.900 0.312 0.000 0.982 45 G CA 0.186 45.494 45.100 0.347 0.000 0.662 45 G HN 0.455 nan 8.290 nan 0.000 0.527 46 I N 0.208 120.928 120.570 0.250 0.000 2.416 46 I HA 0.365 4.536 4.170 0.002 0.000 0.288 46 I C 1.517 177.611 176.117 -0.038 0.000 1.051 46 I CA -0.304 61.055 61.300 0.099 0.000 1.375 46 I CB 1.088 39.166 38.000 0.129 0.000 1.407 46 I HN 0.087 nan 8.210 nan 0.000 0.516 47 R N 2.340 122.693 120.500 -0.245 0.000 2.509 47 R HA 0.146 4.487 4.340 0.002 0.000 0.297 47 R C -0.498 175.649 176.300 -0.254 0.000 0.951 47 R CA -0.189 55.642 56.100 -0.449 0.000 1.103 47 R CB 0.434 30.242 30.300 -0.822 0.000 1.283 47 R HN 0.480 nan 8.270 nan 0.000 0.534 48 D N 1.166 121.516 120.400 -0.083 0.000 2.453 48 D HA 0.343 4.984 4.640 0.002 0.000 0.238 48 D C -0.976 175.484 176.300 0.267 0.000 1.088 48 D CA -0.293 53.740 54.000 0.054 0.000 0.854 48 D CB 0.685 41.502 40.800 0.027 0.000 1.076 48 D HN 0.001 nan 8.370 nan 0.000 0.533 49 I N 3.282 123.981 120.570 0.216 0.000 2.465 49 I HA 0.301 4.472 4.170 0.002 0.000 0.291 49 I C -0.710 175.357 176.117 -0.083 0.000 1.014 49 I CA -1.229 60.181 61.300 0.184 0.000 1.093 49 I CB 2.221 40.373 38.000 0.253 0.000 1.267 49 I HN 0.201 nan 8.210 nan 0.000 0.431 50 L N 7.782 128.687 121.223 -0.531 0.000 2.282 50 L HA 0.545 4.886 4.340 0.002 0.000 0.288 50 L C -0.824 175.747 176.870 -0.498 0.000 1.033 50 L CA -0.152 54.178 54.840 -0.851 0.000 0.807 50 L CB 0.820 41.952 42.059 -1.546 0.000 1.209 50 L HN 0.310 nan 8.230 nan 0.000 0.423 51 I N 6.866 127.125 120.570 -0.518 0.000 2.321 51 I HA 0.355 4.526 4.170 0.002 0.000 0.291 51 I C -0.026 175.906 176.117 -0.308 0.000 0.998 51 I CA -0.310 60.728 61.300 -0.437 0.000 1.227 51 I CB 1.032 38.704 38.000 -0.548 0.000 1.368 51 I HN 0.557 nan 8.210 nan 0.000 0.466 52 I N 4.906 125.313 120.570 -0.271 0.000 2.404 52 I HA 0.483 4.655 4.170 0.002 0.000 0.293 52 I C 0.321 176.318 176.117 -0.200 0.000 0.992 52 I CA -0.097 61.090 61.300 -0.190 0.000 1.149 52 I CB 1.987 39.883 38.000 -0.174 0.000 1.315 52 I HN 0.607 nan 8.210 nan 0.000 0.446 53 S N 2.897 118.526 115.700 -0.118 0.000 2.790 53 S HA 0.536 5.007 4.470 0.002 0.000 0.292 53 S C -0.430 174.169 174.600 -0.000 0.000 1.197 53 S CA -0.454 57.691 58.200 -0.091 0.000 0.851 53 S CB 1.572 64.699 63.200 -0.122 0.000 1.217 53 S HN 0.722 nan 8.310 nan 0.000 0.526 54 T N 0.509 115.089 114.554 0.043 0.000 2.788 54 T HA 0.427 4.778 4.350 0.002 0.000 0.287 54 T C -2.124 172.608 174.700 0.053 0.000 1.007 54 T CA -0.944 61.183 62.100 0.044 0.000 1.005 54 T CB 0.288 69.187 68.868 0.053 0.000 1.012 54 T HN 0.319 nan 8.240 nan 0.000 0.530 55 P HA -0.049 nan 4.420 nan 0.000 0.216 55 P C 1.921 179.242 177.300 0.035 0.000 1.153 55 P CA 0.561 63.681 63.100 0.032 0.000 0.848 55 P CB 0.066 31.780 31.700 0.023 0.000 0.787 56 R N 0.164 120.686 120.500 0.036 0.000 2.073 56 R HA -0.113 4.228 4.340 0.002 0.000 0.234 56 R C 1.332 177.654 176.300 0.037 0.000 1.134 56 R CA 1.756 57.873 56.100 0.029 0.000 0.952 56 R CB -1.193 29.124 30.300 0.027 0.000 0.850 56 R HN 0.182 nan 8.270 nan 0.000 0.433 57 D N 0.189 120.636 120.400 0.077 0.000 2.305 57 D HA -0.090 4.551 4.640 0.002 0.000 0.206 57 D C 1.853 178.272 176.300 0.200 0.000 0.974 57 D CA 0.112 54.183 54.000 0.117 0.000 0.871 57 D CB -0.163 40.773 40.800 0.227 0.000 0.947 57 D HN 0.059 nan 8.370 nan 0.000 0.516 58 L N 1.401 122.736 121.223 0.187 0.000 2.043 58 L HA -0.132 4.209 4.340 0.002 0.000 0.212 58 L C -0.893 176.028 176.870 0.085 0.000 1.075 58 L CA 2.085 57.045 54.840 0.200 0.000 0.752 58 L CB -1.262 40.863 42.059 0.109 0.000 0.891 58 L HN -0.012 nan 8.230 nan 0.000 0.432 59 P HA -0.161 nan 4.420 nan 0.000 0.218 59 P C 2.011 179.260 177.300 -0.085 0.000 1.148 59 P CA 1.377 64.434 63.100 -0.071 0.000 0.822 59 P CB -0.008 31.660 31.700 -0.053 0.000 0.784 60 L N -2.907 118.264 121.223 -0.085 0.000 2.093 60 L HA -0.161 4.180 4.340 0.002 0.000 0.208 60 L C 2.372 179.118 176.870 -0.207 0.000 1.085 60 L CA 1.453 56.191 54.840 -0.169 0.000 0.755 60 L CB -0.941 40.969 42.059 -0.248 0.000 0.904 60 L HN -0.011 nan 8.230 nan 0.000 0.435 61 Y N -0.363 119.929 120.300 -0.015 0.000 2.242 61 Y HA -0.196 4.355 4.550 0.002 0.000 0.291 61 Y C 2.879 178.794 175.900 0.026 0.000 1.137 61 Y CA 1.181 59.305 58.100 0.040 0.000 1.181 61 Y CB -0.222 38.303 38.460 0.109 0.000 0.989 61 Y HN 0.034 nan 8.280 nan 0.000 0.527 62 R N 0.460 120.926 120.500 -0.057 0.000 2.092 62 R HA -0.164 4.177 4.340 0.002 0.000 0.231 62 R C 1.425 177.673 176.300 -0.088 0.000 1.119 62 R CA 1.728 57.633 56.100 -0.325 0.000 0.970 62 R CB -0.195 29.707 30.300 -0.664 0.000 0.864 62 R HN 0.290 nan 8.270 nan 0.000 0.440 63 D N 0.697 121.053 120.400 -0.075 0.000 2.123 63 D HA -0.190 4.451 4.640 0.002 0.000 0.196 63 D C 1.792 178.095 176.300 0.005 0.000 0.992 63 D CA 0.956 54.930 54.000 -0.043 0.000 0.833 63 D CB -0.115 40.647 40.800 -0.064 0.000 0.954 63 D HN 0.197 nan 8.370 nan 0.000 0.455 64 L N -0.079 121.159 121.223 0.025 0.000 2.072 64 L HA -0.009 4.332 4.340 0.002 0.000 0.205 64 L C 1.940 178.925 176.870 0.192 0.000 1.079 64 L CA 1.425 56.319 54.840 0.090 0.000 0.752 64 L CB -0.154 41.956 42.059 0.084 0.000 0.906 64 L HN -0.026 nan 8.230 nan 0.000 0.436 65 L N -1.235 120.114 121.223 0.210 0.000 2.463 65 L HA 0.402 4.743 4.340 0.002 0.000 0.219 65 L C 1.519 178.609 176.870 0.367 0.000 1.088 65 L CA 0.225 55.235 54.840 0.283 0.000 0.849 65 L CB -0.832 41.216 42.059 -0.017 0.000 1.012 65 L HN 0.450 nan 8.230 nan 0.000 0.468 66 G N 2.095 111.062 108.800 0.277 0.000 2.574 66 G HA2 -0.409 3.552 3.960 0.002 0.000 0.282 66 G HA3 -0.409 3.552 3.960 0.002 0.000 0.282 66 G C 0.279 175.434 174.900 0.425 0.000 1.257 66 G CA 0.498 45.744 45.100 0.244 0.000 0.956 66 G HN 0.513 nan 8.290 nan 0.000 0.560 67 D N 0.419 120.991 120.400 0.286 0.000 2.340 67 D HA 0.372 5.013 4.640 0.002 0.000 0.220 67 D C 1.858 178.274 176.300 0.195 0.000 1.039 67 D CA 1.356 55.525 54.000 0.282 0.000 0.866 67 D CB -0.274 40.614 40.800 0.146 0.000 0.913 67 D HN 2.200 nan 8.370 nan 0.000 0.523 68 G N 0.279 109.210 108.800 0.219 0.000 2.217 68 G HA2 -0.390 3.571 3.960 0.002 0.000 0.246 68 G HA3 -0.390 3.571 3.960 0.002 0.000 0.246 68 G C 1.323 176.127 174.900 -0.160 0.000 0.990 68 G CA 0.884 45.892 45.100 -0.153 0.000 0.627 68 G HN 0.685 nan 8.290 nan 0.000 0.522 69 S N 0.929 116.575 115.700 -0.089 0.000 2.419 69 S HA -0.206 4.265 4.470 0.002 0.000 0.235 69 S C 2.154 176.696 174.600 -0.097 0.000 1.019 69 S CA 1.881 60.036 58.200 -0.076 0.000 0.982 69 S CB -0.356 62.820 63.200 -0.040 0.000 0.789 69 S HN 1.010 nan 8.310 nan 0.000 0.490 70 Q N 0.953 120.620 119.800 -0.221 0.000 2.291 70 Q HA -0.040 4.301 4.340 0.002 0.000 0.206 70 Q C 0.955 176.787 176.000 -0.281 0.000 0.976 70 Q CA 1.116 56.727 55.803 -0.320 0.000 0.875 70 Q CB -0.736 27.686 28.738 -0.527 0.000 0.927 70 Q HN 0.771 nan 8.270 nan 0.000 0.450 71 F N -0.070 119.930 119.950 0.083 0.000 2.654 71 F HA 0.446 4.975 4.527 0.002 0.000 0.303 71 F C 1.200 177.089 175.800 0.149 0.000 1.099 71 F CA -0.152 57.921 58.000 0.123 0.000 1.270 71 F CB 0.890 39.955 39.000 0.109 0.000 1.024 71 F HN 0.189 nan 8.300 nan 0.000 0.548 72 G N 1.809 110.717 108.800 0.180 0.000 2.198 72 G HA2 -0.230 3.731 3.960 0.002 0.000 0.260 72 G HA3 -0.230 3.731 3.960 0.002 0.000 0.260 72 G C -0.047 174.788 174.900 -0.108 0.000 1.025 72 G CA 0.388 45.549 45.100 0.102 0.000 0.769 72 G HN 0.479 nan 8.290 nan 0.000 0.507 73 V N -4.511 115.306 119.914 -0.161 0.000 3.164 73 V HA 1.029 5.150 4.120 0.002 0.000 0.313 73 V C -0.139 175.730 176.094 -0.377 0.000 1.188 73 V CA -1.966 60.118 62.300 -0.360 0.000 1.058 73 V CB 1.937 33.508 31.823 -0.420 0.000 1.110 73 V HN 0.214 nan 8.190 nan 0.000 0.453 74 R N 0.471 120.748 120.500 -0.372 0.000 2.439 74 R HA 0.679 5.020 4.340 0.002 0.000 0.310 74 R C -1.319 174.839 176.300 -0.235 0.000 0.955 74 R CA -0.363 55.599 56.100 -0.230 0.000 0.853 74 R CB 1.315 31.564 30.300 -0.084 0.000 1.171 74 R HN 0.739 nan 8.270 nan 0.000 0.449 75 F N 0.730 120.683 119.950 0.005 0.000 2.420 75 F HA 0.514 5.042 4.527 0.002 0.000 0.342 75 F C 0.520 176.217 175.800 -0.172 0.000 1.113 75 F CA -0.517 57.402 58.000 -0.136 0.000 1.059 75 F CB 1.983 40.895 39.000 -0.147 0.000 1.128 75 F HN 0.322 nan 8.300 nan 0.000 0.475 76 S N 2.071 117.693 115.700 -0.130 0.000 2.568 76 S HA 0.637 5.108 4.470 0.002 0.000 0.302 76 S C -1.563 172.772 174.600 -0.442 0.000 1.082 76 S CA -0.651 57.479 58.200 -0.117 0.000 1.009 76 S CB 1.434 64.607 63.200 -0.046 0.000 1.069 76 S HN 0.385 nan 8.310 nan 0.000 0.500 77 Y N 0.739 121.024 120.300 -0.024 0.000 2.425 77 Y HA 0.648 5.199 4.550 0.001 0.000 0.344 77 Y C 0.361 176.227 175.900 -0.056 0.000 0.969 77 Y CA -0.924 57.143 58.100 -0.055 0.000 1.052 77 Y CB 1.370 39.823 38.460 -0.012 0.000 1.215 77 Y HN 0.293 nan 8.280 nan 0.000 0.451 78 R N 1.550 122.074 120.500 0.040 0.000 2.651 78 R HA 0.563 4.904 4.340 0.002 0.000 0.278 78 R C -1.518 174.788 176.300 0.009 0.000 1.010 78 R CA -1.071 55.039 56.100 0.016 0.000 0.896 78 R CB 2.596 32.874 30.300 -0.036 0.000 1.211 78 R HN 0.504 nan 8.270 nan 0.000 0.456 79 V N 2.642 122.568 119.914 0.021 0.000 2.607 79 V HA 0.190 4.311 4.120 0.002 0.000 0.289 79 V C 0.424 176.517 176.094 -0.002 0.000 1.053 79 V CA -0.248 62.061 62.300 0.015 0.000 0.996 79 V CB 1.492 33.329 31.823 0.024 0.000 0.995 79 V HN 0.581 nan 8.190 nan 0.000 0.476 80 Q N 2.569 122.364 119.800 -0.009 0.000 2.431 80 Q HA 0.237 4.578 4.340 0.002 0.000 0.249 80 Q C 0.642 176.642 176.000 0.001 0.000 1.025 80 Q CA -0.379 55.417 55.803 -0.013 0.000 0.835 80 Q CB 1.101 29.822 28.738 -0.027 0.000 1.207 80 Q HN 0.809 nan 8.270 nan 0.000 0.490 81 E N 3.218 123.422 120.200 0.005 0.000 2.153 81 E HA -0.128 4.223 4.350 0.002 0.000 0.194 81 E C -0.603 176.004 176.600 0.010 0.000 0.988 81 E CA 1.359 57.765 56.400 0.010 0.000 0.811 81 E CB 0.440 30.147 29.700 0.011 0.000 0.746 81 E HN 0.636 nan 8.360 nan 0.000 0.466 82 E N -0.289 119.916 120.200 0.008 0.000 2.288 82 E HA 0.249 4.600 4.350 0.002 0.000 0.268 82 E C -2.464 174.140 176.600 0.007 0.000 0.885 82 E CA -2.305 54.100 56.400 0.009 0.000 0.767 82 E CB 1.942 31.647 29.700 0.009 0.000 1.220 82 E HN -0.019 nan 8.360 nan 0.000 0.427 83 P HA 0.101 nan 4.420 nan 0.000 0.237 83 P C -0.265 177.041 177.300 0.010 0.000 1.788 83 P CA 0.001 63.107 63.100 0.010 0.000 1.061 83 P CB -0.005 31.704 31.700 0.014 0.000 1.967 84 R N 1.035 121.540 120.500 0.007 0.000 2.276 84 R HA 0.313 4.654 4.340 0.002 0.000 0.203 84 R C 1.111 177.419 176.300 0.014 0.000 1.017 84 R CA 0.462 56.568 56.100 0.010 0.000 1.010 84 R CB 0.012 30.317 30.300 0.008 0.000 0.900 84 R HN 0.511 nan 8.270 nan 0.000 0.469 85 G N 0.013 108.821 108.800 0.012 0.000 2.406 85 G HA2 -0.127 3.834 3.960 0.002 0.000 0.680 85 G HA3 -0.127 3.834 3.960 0.002 0.000 0.680 85 G C 0.248 175.153 174.900 0.008 0.000 1.338 85 G CA -0.877 44.234 45.100 0.020 0.000 0.941 85 G HN 0.013 nan 8.290 nan 0.000 0.633 86 I N 0.999 121.580 120.570 0.019 0.000 2.286 86 I HA -0.170 4.001 4.170 0.002 0.000 0.248 86 I C 3.055 179.151 176.117 -0.035 0.000 1.115 86 I CA 2.025 63.324 61.300 -0.002 0.000 1.392 86 I CB -0.315 37.708 38.000 0.038 0.000 1.065 86 I HN 0.747 nan 8.210 nan 0.000 0.418 87 A N 0.074 122.911 122.820 0.028 0.000 2.125 87 A HA -0.259 4.062 4.320 0.002 0.000 0.219 87 A C 1.879 179.513 177.584 0.084 0.000 1.156 87 A CA 1.845 53.953 52.037 0.119 0.000 0.671 87 A CB -0.612 18.457 19.000 0.115 0.000 0.794 87 A HN 0.433 nan 8.150 nan 0.000 0.459 88 D N 0.006 120.410 120.400 0.005 0.000 2.309 88 D HA 0.012 4.653 4.640 0.002 0.000 0.212 88 D C 1.872 178.127 176.300 -0.074 0.000 0.968 88 D CA 1.057 55.053 54.000 -0.008 0.000 0.882 88 D CB -0.134 40.659 40.800 -0.012 0.000 0.918 88 D HN 0.362 nan 8.370 nan 0.000 0.503 89 A N -0.570 122.122 122.820 -0.213 0.000 1.978 89 A HA -0.134 4.187 4.320 0.002 0.000 0.220 89 A C 1.798 179.155 177.584 -0.378 0.000 1.170 89 A CA 0.976 52.795 52.037 -0.364 0.000 0.636 89 A CB -0.965 17.692 19.000 -0.572 0.000 0.810 89 A HN 0.375 nan 8.150 nan 0.000 0.448 90 F N -0.629 119.316 119.950 -0.008 0.000 2.710 90 F HA 0.142 4.670 4.527 0.002 0.000 0.298 90 F C 1.860 177.666 175.800 0.009 0.000 1.137 90 F CA 0.393 58.393 58.000 0.000 0.000 1.444 90 F CB -0.139 38.833 39.000 -0.047 0.000 1.111 90 F HN 0.141 nan 8.300 nan 0.000 0.580 91 I N -0.412 120.234 120.570 0.127 0.000 2.385 91 I HA -0.147 4.024 4.170 0.002 0.000 0.244 91 I C 2.502 178.654 176.117 0.060 0.000 1.089 91 I CA 0.869 62.221 61.300 0.087 0.000 1.410 91 I CB -0.680 37.355 38.000 0.058 0.000 1.117 91 I HN 0.008 nan 8.210 nan 0.000 0.429 92 V N -0.088 119.840 119.914 0.025 0.000 2.392 92 V HA -0.100 4.021 4.120 0.002 0.000 0.249 92 V C 2.000 178.113 176.094 0.033 0.000 1.059 92 V CA 2.037 64.345 62.300 0.014 0.000 1.051 92 V CB -1.774 30.037 31.823 -0.020 0.000 0.658 92 V HN 0.445 nan 8.190 nan 0.000 0.455 93 G N -0.609 108.214 108.800 0.038 0.000 3.181 93 G HA2 0.027 3.988 3.960 0.002 0.000 0.219 93 G HA3 0.027 3.988 3.960 0.002 0.000 0.219 93 G C 1.290 176.313 174.900 0.204 0.000 1.182 93 G CA 0.345 45.514 45.100 0.114 0.000 0.791 93 G HN 0.589 nan 8.290 nan 0.000 0.537 94 K N 0.718 121.208 120.400 0.149 0.000 2.044 94 K HA -0.166 4.155 4.320 0.002 0.000 0.210 94 K C 1.636 178.309 176.600 0.122 0.000 1.049 94 K CA 1.790 58.159 56.287 0.136 0.000 0.927 94 K CB -0.027 32.530 32.500 0.094 0.000 0.713 94 K HN 0.106 nan 8.250 nan 0.000 0.443 95 D N -0.063 120.409 120.400 0.119 0.000 2.144 95 D HA -0.153 4.488 4.640 0.002 0.000 0.200 95 D C 1.627 177.999 176.300 0.121 0.000 0.978 95 D CA 0.844 54.905 54.000 0.101 0.000 0.833 95 D CB -0.307 40.549 40.800 0.093 0.000 0.961 95 D HN 0.253 nan 8.370 nan 0.000 0.470 96 F N 1.444 121.415 119.950 0.036 0.000 2.102 96 F HA -0.131 4.397 4.527 0.001 0.000 0.298 96 F C 2.079 177.905 175.800 0.044 0.000 1.105 96 F CA 1.166 59.186 58.000 0.034 0.000 1.239 96 F CB -0.305 38.711 39.000 0.025 0.000 0.991 96 F HN -0.134 nan 8.300 nan 0.000 0.474 97 I N 0.129 120.688 120.570 -0.018 0.000 2.226 97 I HA -0.088 4.083 4.170 0.002 0.000 0.245 97 I C 2.113 178.162 176.117 -0.114 0.000 1.100 97 I CA 0.979 62.224 61.300 -0.091 0.000 1.374 97 I CB -1.358 36.728 38.000 0.143 0.000 1.057 97 I HN 0.475 nan 8.210 nan 0.000 0.413 98 G N 1.317 110.090 108.800 -0.045 0.000 2.583 98 G HA2 -0.330 3.631 3.960 0.002 0.000 0.292 98 G HA3 -0.330 3.631 3.960 0.002 0.000 0.292 98 G C 0.237 175.124 174.900 -0.021 0.000 1.203 98 G CA 0.507 45.584 45.100 -0.040 0.000 0.987 98 G HN 0.361 nan 8.290 nan 0.000 0.554 99 D N 1.336 121.718 120.400 -0.030 0.000 2.368 99 D HA 0.348 4.989 4.640 0.002 0.000 0.218 99 D C 0.981 177.275 176.300 -0.011 0.000 1.112 99 D CA 0.660 54.651 54.000 -0.015 0.000 0.834 99 D CB 0.351 41.141 40.800 -0.017 0.000 0.953 99 D HN 0.314 nan 8.370 nan 0.000 0.505 100 S N 0.479 116.166 115.700 -0.022 0.000 2.632 100 S HA 0.242 4.713 4.470 0.002 0.000 0.267 100 S C 0.726 175.351 174.600 0.042 0.000 1.276 100 S CA -0.561 57.635 58.200 -0.007 0.000 0.998 100 S CB 1.887 65.060 63.200 -0.045 0.000 0.953 100 S HN -0.010 nan 8.310 nan 0.000 0.547 101 K N 0.416 120.856 120.400 0.066 0.000 2.138 101 K HA 0.585 4.906 4.320 0.002 0.000 0.251 101 K C -0.736 175.952 176.600 0.147 0.000 1.015 101 K CA -0.416 55.941 56.287 0.117 0.000 0.917 101 K CB 0.778 33.349 32.500 0.118 0.000 1.021 101 K HN 0.289 nan 8.250 nan 0.000 0.485 102 V N -0.002 120.039 119.914 0.212 0.000 3.000 102 V HA 0.569 4.690 4.120 0.002 0.000 0.300 102 V C -1.852 174.380 176.094 0.230 0.000 1.251 102 V CA -0.578 61.867 62.300 0.242 0.000 0.972 102 V CB 2.018 34.039 31.823 0.330 0.000 1.065 102 V HN 0.892 nan 8.190 nan 0.000 0.431 103 A N 5.471 128.334 122.820 0.072 0.000 2.330 103 A HA 0.906 5.227 4.320 0.002 0.000 0.327 103 A C -1.265 176.292 177.584 -0.045 0.000 1.155 103 A CA -0.533 51.352 52.037 -0.252 0.000 0.803 103 A CB 1.442 19.954 19.000 -0.814 0.000 1.208 103 A HN 1.415 nan 8.150 nan 0.000 0.477 104 L N 3.154 124.409 121.223 0.054 0.000 2.341 104 L HA 0.826 5.167 4.340 0.002 0.000 0.278 104 L C -1.002 175.932 176.870 0.107 0.000 1.005 104 L CA -0.529 54.401 54.840 0.151 0.000 0.818 104 L CB 1.796 44.063 42.059 0.347 0.000 1.259 104 L HN 0.648 nan 8.230 nan 0.000 0.418 105 V N 6.002 125.946 119.914 0.051 0.000 2.789 105 V HA 0.525 4.646 4.120 0.002 0.000 0.311 105 V C -0.656 175.476 176.094 0.063 0.000 1.073 105 V CA -0.739 61.587 62.300 0.043 0.000 0.921 105 V CB 2.216 34.053 31.823 0.022 0.000 1.009 105 V HN 0.765 nan 8.190 nan 0.000 0.426 106 L N 5.405 126.680 121.223 0.086 0.000 2.380 106 L HA 0.378 4.719 4.340 0.002 0.000 0.273 106 L C 1.792 178.682 176.870 0.033 0.000 1.138 106 L CA 0.473 55.358 54.840 0.075 0.000 0.832 106 L CB 1.020 43.151 42.059 0.120 0.000 1.124 106 L HN 0.851 nan 8.230 nan 0.000 0.454 107 G N 1.034 109.839 108.800 0.008 0.000 2.559 107 G HA2 -0.204 3.757 3.960 0.002 0.000 0.216 107 G HA3 -0.204 3.757 3.960 0.002 0.000 0.216 107 G C 0.739 175.664 174.900 0.042 0.000 1.126 107 G CA 0.545 45.650 45.100 0.010 0.000 0.778 107 G HN 0.872 nan 8.290 nan 0.000 0.543 108 D N -0.931 119.488 120.400 0.033 0.000 2.368 108 D HA 0.023 4.664 4.640 0.002 0.000 0.218 108 D C 0.215 176.503 176.300 -0.020 0.000 1.112 108 D CA -0.504 53.508 54.000 0.019 0.000 0.834 108 D CB -0.543 40.270 40.800 0.022 0.000 0.953 108 D HN 0.112 nan 8.370 nan 0.000 0.505 109 N N 0.323 118.990 118.700 -0.055 0.000 2.422 109 N HA 0.295 5.036 4.740 0.002 0.000 0.266 109 N C -1.199 174.050 175.510 -0.434 0.000 1.007 109 N CA -0.417 52.496 53.050 -0.227 0.000 0.941 109 N CB 2.264 40.551 38.487 -0.333 0.000 1.115 109 N HN -0.116 nan 8.380 nan 0.000 0.492 110 V N 4.690 124.326 119.914 -0.463 0.000 2.376 110 V HA 0.461 4.582 4.120 0.002 0.000 0.287 110 V C -0.670 175.204 176.094 -0.367 0.000 1.015 110 V CA -0.580 61.515 62.300 -0.343 0.000 0.834 110 V CB 0.226 31.850 31.823 -0.331 0.000 1.001 110 V HN 0.486 nan 8.190 nan 0.000 0.428 111 F N 4.158 124.151 119.950 0.071 0.000 2.522 111 F HA 0.757 5.285 4.527 0.002 0.000 0.324 111 F C -0.555 175.258 175.800 0.021 0.000 1.077 111 F CA -0.913 57.032 58.000 -0.092 0.000 0.944 111 F CB 2.035 40.843 39.000 -0.321 0.000 1.175 111 F HN 0.471 nan 8.300 nan 0.000 0.468 112 Y N 0.517 120.805 120.300 -0.020 0.000 2.480 112 Y HA 0.672 5.223 4.550 0.002 0.000 0.329 112 Y C -0.766 175.161 175.900 0.046 0.000 1.127 112 Y CA -0.919 57.228 58.100 0.079 0.000 1.037 112 Y CB 2.189 40.805 38.460 0.261 0.000 1.320 112 Y HN 0.822 nan 8.280 nan 0.000 0.446 113 G N 2.733 111.108 108.800 -0.708 0.000 2.404 113 G HA2 0.282 4.243 3.960 0.002 0.000 0.298 113 G HA3 0.282 4.243 3.960 0.002 0.000 0.298 113 G C -2.311 172.431 174.900 -0.262 0.000 1.577 113 G CA -1.117 43.727 45.100 -0.427 0.000 0.847 113 G HN 0.949 nan 8.290 nan 0.000 0.598 114 H N 0.899 119.856 119.070 -0.189 0.000 2.928 114 H HA 0.391 4.948 4.556 0.002 0.000 0.338 114 H C 1.458 176.784 175.328 -0.003 0.000 1.047 114 H CA 1.220 57.224 56.048 -0.073 0.000 1.435 114 H CB 0.341 30.096 29.762 -0.013 0.000 1.428 114 H HN 0.695 nan 8.280 nan 0.000 0.590 115 R N 2.639 122.892 120.500 -0.412 0.000 3.651 115 R HA -0.236 4.105 4.340 0.002 0.000 0.292 115 R C 0.270 176.551 176.300 -0.032 0.000 1.161 115 R CA 0.690 56.606 56.100 -0.307 0.000 0.787 115 R CB -2.127 27.918 30.300 -0.424 0.000 1.249 115 R HN 0.521 nan 8.270 nan 0.000 0.476 116 F N 0.323 120.184 119.950 -0.149 0.000 2.335 116 F HA 0.080 4.608 4.527 0.002 0.000 0.296 116 F C 2.079 177.830 175.800 -0.083 0.000 1.091 116 F CA 1.450 59.392 58.000 -0.097 0.000 1.399 116 F CB -0.015 38.936 39.000 -0.082 0.000 1.067 116 F HN -0.016 nan 8.300 nan 0.000 0.520 117 S N 0.642 116.283 115.700 -0.099 0.000 2.383 117 S HA -0.243 4.228 4.470 0.002 0.000 0.229 117 S C 1.963 176.442 174.600 -0.200 0.000 1.030 117 S CA 1.560 59.639 58.200 -0.201 0.000 1.002 117 S CB -0.551 62.579 63.200 -0.117 0.000 0.829 117 S HN 0.708 nan 8.310 nan 0.000 0.467 118 E N 0.973 121.084 120.200 -0.148 0.000 2.153 118 E HA -0.122 4.229 4.350 0.002 0.000 0.194 118 E C 1.877 178.381 176.600 -0.160 0.000 0.988 118 E CA 1.063 57.380 56.400 -0.138 0.000 0.811 118 E CB -0.466 29.165 29.700 -0.114 0.000 0.746 118 E HN 0.509 nan 8.360 nan 0.000 0.466 119 I N 1.155 121.631 120.570 -0.157 0.000 2.252 119 I HA -0.230 3.941 4.170 0.002 0.000 0.245 119 I C 2.575 178.549 176.117 -0.239 0.000 1.102 119 I CA 0.875 62.086 61.300 -0.147 0.000 1.385 119 I CB -0.244 37.765 38.000 0.015 0.000 1.064 119 I HN 0.108 nan 8.210 nan 0.000 0.414 120 L N 0.240 121.241 121.223 -0.369 0.000 2.046 120 L HA -0.179 4.162 4.340 0.002 0.000 0.208 120 L C 2.774 179.453 176.870 -0.317 0.000 1.077 120 L CA 1.402 56.010 54.840 -0.387 0.000 0.747 120 L CB -0.596 41.190 42.059 -0.455 0.000 0.896 120 L HN 0.164 nan 8.230 nan 0.000 0.432 121 R N -0.358 120.003 120.500 -0.231 0.000 2.096 121 R HA -0.168 4.173 4.340 0.002 0.000 0.235 121 R C 2.428 178.611 176.300 -0.194 0.000 1.127 121 R CA 1.234 57.236 56.100 -0.163 0.000 0.968 121 R CB -0.248 29.981 30.300 -0.119 0.000 0.861 121 R HN 0.278 nan 8.270 nan 0.000 0.440 122 R N 0.511 120.875 120.500 -0.226 0.000 2.066 122 R HA -0.083 4.259 4.340 0.002 0.000 0.232 122 R C 2.173 178.281 176.300 -0.319 0.000 1.131 122 R CA 1.464 57.427 56.100 -0.229 0.000 0.955 122 R CB -0.211 29.960 30.300 -0.215 0.000 0.851 122 R HN 0.197 nan 8.270 nan 0.000 0.432 123 A N 0.671 123.199 122.820 -0.485 0.000 1.902 123 A HA -0.100 4.221 4.320 0.002 0.000 0.217 123 A C 2.299 179.454 177.584 -0.716 0.000 1.181 123 A CA 1.678 53.270 52.037 -0.742 0.000 0.623 123 A CB -0.784 17.506 19.000 -1.184 0.000 0.818 123 A HN 0.527 nan 8.150 nan 0.000 0.443 124 A N 0.126 122.583 122.820 -0.605 0.000 2.121 124 A HA 0.019 4.340 4.320 0.002 0.000 0.218 124 A C 2.161 179.721 177.584 -0.040 0.000 1.154 124 A CA 1.777 53.734 52.037 -0.133 0.000 0.679 124 A CB -0.698 18.328 19.000 0.043 0.000 0.795 124 A HN 1.018 nan 8.150 nan 0.000 0.458 125 S N -0.128 115.504 115.700 -0.113 0.000 2.634 125 S HA 0.291 4.762 4.470 0.002 0.000 0.221 125 S C 0.509 175.073 174.600 -0.061 0.000 0.952 125 S CA -0.145 58.018 58.200 -0.062 0.000 0.930 125 S CB -1.268 61.887 63.200 -0.076 0.000 0.780 125 S HN 0.627 nan 8.310 nan 0.000 0.498 126 L N 0.018 121.197 121.223 -0.074 0.000 2.559 126 L HA 0.325 4.666 4.340 0.002 0.000 0.282 126 L C 0.865 177.724 176.870 -0.018 0.000 1.232 126 L CA 0.352 55.155 54.840 -0.061 0.000 0.885 126 L CB 0.021 42.043 42.059 -0.062 0.000 1.131 126 L HN 0.078 nan 8.230 nan 0.000 0.498 127 E N 1.031 121.219 120.200 -0.020 0.000 2.166 127 E HA 0.043 4.394 4.350 0.002 0.000 0.192 127 E C -0.186 176.423 176.600 0.016 0.000 0.967 127 E CA 0.992 57.391 56.400 -0.003 0.000 0.840 127 E CB 0.113 29.807 29.700 -0.011 0.000 0.795 127 E HN 0.951 nan 8.360 nan 0.000 0.470 128 D N -1.355 119.057 120.400 0.019 0.000 2.671 128 D HA 0.341 4.982 4.640 0.002 0.000 0.273 128 D C 0.542 176.878 176.300 0.060 0.000 1.264 128 D CA -0.048 53.984 54.000 0.054 0.000 0.788 128 D CB 0.747 41.581 40.800 0.056 0.000 1.324 128 D HN 0.127 nan 8.370 nan 0.000 0.424 129 G N -0.377 108.513 108.800 0.149 0.000 2.512 129 G HA2 0.431 4.392 3.960 0.002 0.000 0.240 129 G HA3 0.431 4.392 3.960 0.002 0.000 0.240 129 G C -0.574 174.225 174.900 -0.168 0.000 1.246 129 G CA 0.731 45.935 45.100 0.175 0.000 0.919 129 G HN 1.553 nan 8.290 nan 0.000 0.577 130 A N -1.896 120.694 122.820 -0.383 0.000 2.515 130 A HA 0.884 5.205 4.320 0.002 0.000 0.296 130 A C -0.780 176.615 177.584 -0.315 0.000 1.094 130 A CA 0.187 51.892 52.037 -0.553 0.000 0.718 130 A CB 2.260 20.672 19.000 -0.980 0.000 1.307 130 A HN 1.976 nan 8.150 nan 0.000 0.408 131 V N 2.559 122.294 119.914 -0.298 0.000 2.525 131 V HA 0.515 4.636 4.120 0.002 0.000 0.299 131 V C -0.174 175.811 176.094 -0.182 0.000 1.034 131 V CA -0.220 61.926 62.300 -0.256 0.000 0.863 131 V CB 1.084 32.723 31.823 -0.306 0.000 0.999 131 V HN 0.922 nan 8.190 nan 0.000 0.423 132 I N 0.377 120.829 120.570 -0.197 0.000 3.436 132 I HA 0.798 4.969 4.170 0.002 0.000 0.296 132 I C -1.270 174.654 176.117 -0.321 0.000 1.143 132 I CA -0.887 60.403 61.300 -0.017 0.000 1.009 132 I CB 2.191 40.286 38.000 0.158 0.000 1.301 132 I HN 0.341 nan 8.210 nan 0.000 0.503 133 F N -0.249 119.631 119.950 -0.117 0.000 2.579 133 F HA 0.779 5.307 4.527 0.002 0.000 0.324 133 F C 0.423 176.162 175.800 -0.101 0.000 1.058 133 F CA -0.764 57.139 58.000 -0.161 0.000 0.944 133 F CB 2.242 41.093 39.000 -0.248 0.000 1.245 133 F HN 0.602 nan 8.300 nan 0.000 0.477 134 G N 1.007 109.850 108.800 0.070 0.000 2.702 134 G HA2 0.417 4.378 3.960 0.002 0.000 0.295 134 G HA3 0.417 4.378 3.960 0.002 0.000 0.295 134 G C -2.415 172.697 174.900 0.352 0.000 1.446 134 G CA -0.456 44.753 45.100 0.182 0.000 0.983 134 G HN 0.485 nan 8.290 nan 0.000 0.520 135 Y N 3.663 124.064 120.300 0.168 0.000 2.341 135 Y HA 0.510 5.061 4.550 0.002 0.000 0.340 135 Y C -0.579 175.383 175.900 0.104 0.000 0.997 135 Y CA -1.602 56.579 58.100 0.135 0.000 1.149 135 Y CB 0.855 39.353 38.460 0.063 0.000 1.171 135 Y HN 0.540 nan 8.280 nan 0.000 0.494 136 Y N 7.214 127.105 120.300 -0.682 0.000 2.465 136 Y HA 0.432 4.983 4.550 0.002 0.000 0.331 136 Y C -0.606 174.837 175.900 -0.762 0.000 1.102 136 Y CA -0.485 57.074 58.100 -0.901 0.000 1.358 136 Y CB 0.051 38.086 38.460 -0.710 0.000 1.213 136 Y HN 0.471 nan 8.280 nan 0.000 0.525 137 V N 4.698 124.217 119.914 -0.658 0.000 3.114 137 V HA 0.565 4.686 4.120 0.002 0.000 0.308 137 V C 0.563 176.362 176.094 -0.492 0.000 1.168 137 V CA -1.136 60.857 62.300 -0.510 0.000 1.015 137 V CB 2.002 33.694 31.823 -0.219 0.000 1.050 137 V HN 0.751 nan 8.190 nan 0.000 0.433 138 R N 0.076 120.372 120.500 -0.339 0.000 2.119 138 R HA 0.082 4.423 4.340 0.002 0.000 0.222 138 R C 0.097 176.336 176.300 -0.101 0.000 1.088 138 R CA 1.446 57.400 56.100 -0.243 0.000 0.984 138 R CB 0.225 30.422 30.300 -0.171 0.000 0.884 138 R HN 0.930 nan 8.270 nan 0.000 0.447 139 D N -0.115 120.268 120.400 -0.028 0.000 2.420 139 D HA 0.150 4.791 4.640 0.002 0.000 0.255 139 D C -2.021 174.374 176.300 0.157 0.000 1.185 139 D CA -2.301 51.730 54.000 0.052 0.000 0.904 139 D CB 1.963 42.797 40.800 0.056 0.000 1.102 139 D HN 0.024 nan 8.370 nan 0.000 0.534 140 P HA 0.052 nan 4.420 nan 0.000 0.249 140 P C 1.055 178.582 177.300 0.377 0.000 1.229 140 P CA -0.017 63.256 63.100 0.290 0.000 0.788 140 P CB 0.542 32.350 31.700 0.179 0.000 1.072 141 R N 0.664 121.297 120.500 0.222 0.000 2.139 141 R HA -0.099 4.242 4.340 0.002 0.000 0.243 141 R C -0.623 175.732 176.300 0.092 0.000 1.145 141 R CA 1.577 57.763 56.100 0.144 0.000 0.976 141 R CB -1.922 28.425 30.300 0.078 0.000 0.866 141 R HN 0.353 nan 8.270 nan 0.000 0.449 142 P HA -0.022 nan 4.420 nan 0.000 0.242 142 P C -0.452 176.596 177.300 -0.420 0.000 1.197 142 P CA 1.009 63.918 63.100 -0.319 0.000 0.765 142 P CB 0.216 31.530 31.700 -0.643 0.000 0.936 143 F N -1.389 118.633 119.950 0.121 0.000 2.746 143 F HA 0.623 5.151 4.527 0.002 0.000 0.378 143 F C 1.299 177.204 175.800 0.175 0.000 1.165 143 F CA -1.254 56.851 58.000 0.175 0.000 1.089 143 F CB -0.078 39.075 39.000 0.256 0.000 1.439 143 F HN -0.420 nan 8.300 nan 0.000 0.516 144 G N 0.402 109.477 108.800 0.459 0.000 2.370 144 G HA2 0.514 4.475 3.960 0.002 0.000 0.272 144 G HA3 0.514 4.475 3.960 0.002 0.000 0.272 144 G C -1.487 173.607 174.900 0.324 0.000 1.208 144 G CA -0.334 44.959 45.100 0.322 0.000 0.856 144 G HN 0.371 nan 8.290 nan 0.000 0.500 145 V N 2.877 122.948 119.914 0.263 0.000 2.448 145 V HA 0.417 4.538 4.120 0.002 0.000 0.295 145 V C -0.012 176.225 176.094 0.238 0.000 1.025 145 V CA -0.883 61.569 62.300 0.254 0.000 0.859 145 V CB 1.547 33.502 31.823 0.220 0.000 0.988 145 V HN 0.556 nan 8.190 nan 0.000 0.431 146 V N 5.007 125.092 119.914 0.285 0.000 2.394 146 V HA 0.545 4.666 4.120 0.002 0.000 0.282 146 V C -0.122 176.176 176.094 0.339 0.000 1.031 146 V CA -0.136 62.340 62.300 0.293 0.000 0.881 146 V CB 1.577 33.570 31.823 0.283 0.000 0.982 146 V HN 1.041 nan 8.190 nan 0.000 0.451 147 E N 6.250 126.573 120.200 0.205 0.000 2.179 147 E HA 0.687 5.038 4.350 0.002 0.000 0.275 147 E C -1.481 175.139 176.600 0.034 0.000 0.945 147 E CA -0.585 55.810 56.400 -0.009 0.000 0.792 147 E CB 1.612 31.300 29.700 -0.020 0.000 1.125 147 E HN 0.657 nan 8.360 nan 0.000 0.397 148 F N 0.832 120.765 119.950 -0.028 0.000 2.713 148 F HA 0.406 4.934 4.527 0.002 0.000 0.311 148 F C -0.935 174.824 175.800 -0.069 0.000 1.141 148 F CA -1.315 56.649 58.000 -0.060 0.000 0.939 148 F CB 0.407 39.341 39.000 -0.110 0.000 1.325 148 F HN 0.336 nan 8.300 nan 0.000 0.453 149 D N -0.261 120.215 120.400 0.127 0.000 2.506 149 D HA 0.277 4.918 4.640 0.002 0.000 0.272 149 D C 1.036 177.419 176.300 0.138 0.000 1.214 149 D CA -0.043 53.990 54.000 0.054 0.000 1.067 149 D CB 0.781 41.593 40.800 0.021 0.000 1.117 149 D HN 0.661 nan 8.370 nan 0.000 0.578 150 S N -1.376 114.356 115.700 0.053 0.000 2.547 150 S HA -0.103 4.368 4.470 0.002 0.000 0.235 150 S C 0.775 175.379 174.600 0.006 0.000 0.980 150 S CA 0.371 58.595 58.200 0.041 0.000 0.941 150 S CB -0.335 62.869 63.200 0.006 0.000 0.763 150 S HN 0.463 nan 8.310 nan 0.000 0.532 151 E N 0.690 120.890 120.200 0.000 0.000 2.476 151 E HA 0.293 4.644 4.350 0.002 0.000 0.196 151 E C 1.236 177.796 176.600 -0.067 0.000 1.029 151 E CA 0.384 56.761 56.400 -0.038 0.000 0.896 151 E CB 0.066 29.747 29.700 -0.032 0.000 1.012 151 E HN 0.629 nan 8.360 nan 0.000 0.475 152 G N 2.113 110.882 108.800 -0.052 0.000 2.141 152 G HA2 -0.321 3.640 3.960 0.002 0.000 0.242 152 G HA3 -0.321 3.640 3.960 0.002 0.000 0.242 152 G C 0.180 175.043 174.900 -0.062 0.000 0.982 152 G CA -0.132 44.888 45.100 -0.134 0.000 0.662 152 G HN 0.201 nan 8.290 nan 0.000 0.527 153 R N 0.099 120.606 120.500 0.012 0.000 2.298 153 R HA 0.442 4.783 4.340 0.002 0.000 0.310 153 R C 0.380 176.728 176.300 0.081 0.000 1.068 153 R CA -0.484 55.630 56.100 0.023 0.000 0.957 153 R CB 1.506 31.817 30.300 0.020 0.000 1.003 153 R HN 0.088 nan 8.270 nan 0.000 0.454 154 V N 5.284 125.241 119.914 0.071 0.000 2.555 154 V HA 0.007 4.128 4.120 0.002 0.000 0.286 154 V C 1.321 177.468 176.094 0.088 0.000 1.044 154 V CA 0.098 62.465 62.300 0.112 0.000 1.026 154 V CB 1.132 33.012 31.823 0.094 0.000 0.981 154 V HN 0.725 nan 8.190 nan 0.000 0.480 155 I N 2.776 123.397 120.570 0.085 0.000 3.172 155 I HA 0.149 4.320 4.170 0.002 0.000 0.278 155 I C 0.948 177.101 176.117 0.059 0.000 1.174 155 I CA 0.930 62.261 61.300 0.052 0.000 1.445 155 I CB 0.276 38.285 38.000 0.016 0.000 1.175 155 I HN 0.806 nan 8.210 nan 0.000 0.447 156 S N 0.233 115.979 115.700 0.077 0.000 2.611 156 S HA 0.688 5.159 4.470 0.002 0.000 0.268 156 S C -1.094 173.574 174.600 0.114 0.000 1.156 156 S CA -0.735 57.515 58.200 0.084 0.000 0.817 156 S CB 2.104 65.343 63.200 0.065 0.000 1.122 156 S HN 0.009 nan 8.310 nan 0.000 0.466 157 I N 1.036 121.677 120.570 0.118 0.000 2.512 157 I HA 0.452 4.623 4.170 0.002 0.000 0.287 157 I C -0.904 175.290 176.117 0.129 0.000 1.069 157 I CA -0.318 61.068 61.300 0.143 0.000 1.056 157 I CB 2.071 40.165 38.000 0.157 0.000 1.229 157 I HN 0.694 nan 8.210 nan 0.000 0.429 158 E N 5.644 125.926 120.200 0.137 0.000 2.210 158 E HA 0.365 4.716 4.350 0.002 0.000 0.266 158 E C -1.139 175.545 176.600 0.140 0.000 0.883 158 E CA -0.958 55.515 56.400 0.121 0.000 0.761 158 E CB 2.357 32.119 29.700 0.104 0.000 1.156 158 E HN 0.336 nan 8.360 nan 0.000 0.412 159 E N 2.546 122.820 120.200 0.124 0.000 2.194 159 E HA 0.101 4.453 4.350 0.002 0.000 0.284 159 E C -0.605 176.061 176.600 0.110 0.000 1.035 159 E CA -0.364 56.114 56.400 0.131 0.000 0.836 159 E CB 0.803 30.570 29.700 0.112 0.000 1.070 159 E HN 0.424 nan 8.360 nan 0.000 0.401 160 K N 1.627 122.102 120.400 0.125 0.000 3.490 160 K HA -0.157 4.164 4.320 0.002 0.000 0.273 160 K C -2.156 174.492 176.600 0.080 0.000 0.916 160 K CA 0.184 56.526 56.287 0.092 0.000 0.718 160 K CB -1.244 31.287 32.500 0.050 0.000 1.477 160 K HN 0.415 nan 8.250 nan 0.000 0.452 161 P HA 0.008 nan 4.420 nan 0.000 0.275 161 P C 0.652 177.991 177.300 0.066 0.000 1.227 161 P CA -0.134 63.012 63.100 0.078 0.000 0.781 161 P CB 1.612 33.365 31.700 0.089 0.000 0.906 162 S N 3.108 118.838 115.700 0.050 0.000 2.461 162 S HA -0.017 4.454 4.470 0.002 0.000 0.228 162 S C 0.849 175.474 174.600 0.043 0.000 1.005 162 S CA 0.251 58.476 58.200 0.041 0.000 0.942 162 S CB -0.239 62.979 63.200 0.031 0.000 0.776 162 S HN 0.485 nan 8.310 nan 0.000 0.514 163 R N 2.494 123.022 120.500 0.046 0.000 2.477 163 R HA 0.382 4.723 4.340 0.002 0.000 0.285 163 R C -2.969 173.363 176.300 0.054 0.000 1.415 163 R CA -1.987 54.139 56.100 0.043 0.000 1.446 163 R CB 1.128 31.449 30.300 0.034 0.000 1.110 163 R HN 0.347 nan 8.270 nan 0.000 0.590 164 P HA -0.042 nan 4.420 nan 0.000 0.265 164 P C -0.256 177.085 177.300 0.068 0.000 1.193 164 P CA -0.091 63.059 63.100 0.083 0.000 0.765 164 P CB 0.980 32.741 31.700 0.102 0.000 0.823 165 K N 0.607 121.048 120.400 0.067 0.000 2.444 165 K HA 0.116 4.437 4.320 0.002 0.000 0.193 165 K C 1.052 177.666 176.600 0.022 0.000 1.024 165 K CA 0.400 56.707 56.287 0.033 0.000 1.077 165 K CB -0.136 32.375 32.500 0.019 0.000 0.833 165 K HN 0.697 nan 8.250 nan 0.000 0.517 166 S N -0.934 114.816 115.700 0.084 0.000 2.661 166 S HA 0.344 4.815 4.470 0.002 0.000 0.268 166 S C -0.686 174.037 174.600 0.205 0.000 1.162 166 S CA -0.882 57.401 58.200 0.139 0.000 0.817 166 S CB 0.770 64.068 63.200 0.164 0.000 1.141 166 S HN -0.047 nan 8.310 nan 0.000 0.477 167 N N -0.388 118.479 118.700 0.278 0.000 2.273 167 N HA 0.378 5.119 4.740 0.002 0.000 0.231 167 N C -1.751 173.728 175.510 -0.051 0.000 1.134 167 N CA -0.031 53.077 53.050 0.098 0.000 0.856 167 N CB 0.169 38.699 38.487 0.071 0.000 1.068 167 N HN 0.479 nan 8.380 nan 0.000 0.510 168 Y N 0.072 120.526 120.300 0.255 0.000 2.335 168 Y HA 0.431 4.982 4.550 0.002 0.000 0.338 168 Y C 0.287 176.305 175.900 0.197 0.000 0.977 168 Y CA -1.422 56.824 58.100 0.244 0.000 1.114 168 Y CB 1.082 39.744 38.460 0.337 0.000 1.182 168 Y HN -0.195 nan 8.280 nan 0.000 0.463 169 V N 0.873 120.928 119.914 0.234 0.000 2.732 169 V HA 0.715 4.836 4.120 0.002 0.000 0.310 169 V C -0.583 175.624 176.094 0.188 0.000 1.053 169 V CA -1.094 61.322 62.300 0.193 0.000 0.957 169 V CB 1.585 33.376 31.823 -0.053 0.000 1.018 169 V HN 0.433 nan 8.190 nan 0.000 0.452 170 V N 5.958 125.999 119.914 0.213 0.000 2.368 170 V HA 0.397 4.518 4.120 0.002 0.000 0.266 170 V C -1.435 174.672 176.094 0.022 0.000 1.045 170 V CA -0.774 61.615 62.300 0.149 0.000 0.899 170 V CB 0.603 32.572 31.823 0.244 0.000 1.006 170 V HN 0.985 nan 8.190 nan 0.000 0.470 171 P HA 0.313 nan 4.420 nan 0.000 0.301 171 P C 0.301 177.413 177.300 -0.313 0.000 1.309 171 P CA -0.521 62.173 63.100 -0.676 0.000 0.782 171 P CB 1.307 32.239 31.700 -1.281 0.000 1.282 172 G N 0.047 108.742 108.800 -0.176 0.000 3.458 172 G HA2 0.426 4.387 3.960 0.002 0.000 0.256 172 G HA3 0.426 4.387 3.960 0.002 0.000 0.256 172 G C -0.686 173.970 174.900 -0.406 0.000 0.938 172 G CA 0.141 45.138 45.100 -0.172 0.000 1.890 172 G HN 0.365 nan 8.290 nan 0.000 0.639 173 L N 0.956 121.620 121.223 -0.931 0.000 2.476 173 L HA 0.716 5.057 4.340 0.002 0.000 0.269 173 L C -1.877 174.597 176.870 -0.659 0.000 0.965 173 L CA -1.506 52.969 54.840 -0.607 0.000 0.845 173 L CB 1.266 42.980 42.059 -0.575 0.000 1.259 173 L HN 0.239 nan 8.230 nan 0.000 0.403 174 Y N 4.332 124.640 120.300 0.012 0.000 2.479 174 Y HA 0.666 5.217 4.550 0.002 0.000 0.338 174 Y C -1.111 174.564 175.900 -0.375 0.000 1.055 174 Y CA -0.815 57.248 58.100 -0.061 0.000 1.023 174 Y CB 1.855 40.313 38.460 -0.004 0.000 1.287 174 Y HN 0.360 nan 8.280 nan 0.000 0.447 175 F N 2.302 122.057 119.950 -0.326 0.000 2.482 175 F HA 0.654 5.182 4.527 0.002 0.000 0.331 175 F C -0.860 174.576 175.800 -0.607 0.000 1.115 175 F CA -1.355 56.479 58.000 -0.276 0.000 0.955 175 F CB 1.252 40.185 39.000 -0.112 0.000 1.136 175 F HN 0.359 nan 8.300 nan 0.000 0.452 176 Y N 0.578 120.955 120.300 0.128 0.000 2.545 176 Y HA 0.362 4.913 4.550 0.002 0.000 0.348 176 Y C -0.201 175.723 175.900 0.039 0.000 1.002 176 Y CA -1.431 56.654 58.100 -0.026 0.000 1.039 176 Y CB 1.465 39.879 38.460 -0.078 0.000 1.271 176 Y HN 0.578 nan 8.280 nan 0.000 0.467 177 D N -0.750 119.782 120.400 0.220 0.000 2.447 177 D HA -0.010 4.631 4.640 0.002 0.000 0.265 177 D C 0.480 176.887 176.300 0.179 0.000 1.250 177 D CA -0.458 53.648 54.000 0.178 0.000 1.046 177 D CB 0.351 41.247 40.800 0.160 0.000 1.095 177 D HN 0.597 nan 8.370 nan 0.000 0.555 178 N N -0.936 117.833 118.700 0.114 0.000 2.550 178 N HA -0.144 4.597 4.740 0.002 0.000 0.186 178 N C 0.996 176.529 175.510 0.039 0.000 1.110 178 N CA 0.303 53.395 53.050 0.070 0.000 0.912 178 N CB 0.124 38.637 38.487 0.042 0.000 0.968 178 N HN 0.398 nan 8.380 nan 0.000 0.448 179 Q N -0.014 119.824 119.800 0.063 0.000 2.436 179 Q HA -0.031 4.310 4.340 0.002 0.000 0.209 179 Q C 1.971 177.910 176.000 -0.101 0.000 0.965 179 Q CA 0.271 56.061 55.803 -0.022 0.000 0.910 179 Q CB 0.155 28.859 28.738 -0.055 0.000 0.980 179 Q HN 0.159 nan 8.270 nan 0.000 0.491 180 V N 0.317 120.186 119.914 -0.075 0.000 2.469 180 V HA -0.227 3.894 4.120 0.002 0.000 0.251 180 V C 1.987 177.844 176.094 -0.395 0.000 1.064 180 V CA 1.331 63.414 62.300 -0.361 0.000 1.066 180 V CB -0.092 31.231 31.823 -0.834 0.000 0.667 180 V HN 0.203 nan 8.190 nan 0.000 0.461 181 V N 0.073 119.870 119.914 -0.195 0.000 2.295 181 V HA -0.218 3.903 4.120 0.002 0.000 0.246 181 V C 2.540 178.593 176.094 -0.069 0.000 1.049 181 V CA 2.376 64.633 62.300 -0.071 0.000 1.024 181 V CB -0.725 31.107 31.823 0.014 0.000 0.648 181 V HN 0.661 nan 8.190 nan 0.000 0.447 182 E N 0.249 120.400 120.200 -0.081 0.000 2.150 182 E HA -0.141 4.210 4.350 0.002 0.000 0.193 182 E C 1.920 178.458 176.600 -0.104 0.000 0.985 182 E CA 1.242 57.598 56.400 -0.073 0.000 0.814 182 E CB -0.343 29.316 29.700 -0.068 0.000 0.752 182 E HN 0.610 nan 8.360 nan 0.000 0.466 183 I N 0.187 120.656 120.570 -0.167 0.000 2.226 183 I HA -0.252 3.920 4.170 0.002 0.000 0.245 183 I C 2.282 178.316 176.117 -0.138 0.000 1.100 183 I CA 1.062 62.247 61.300 -0.192 0.000 1.374 183 I CB -0.335 37.475 38.000 -0.316 0.000 1.057 183 I HN 0.178 nan 8.210 nan 0.000 0.413 184 A N 0.761 123.498 122.820 -0.138 0.000 1.972 184 A HA -0.178 4.143 4.320 0.002 0.000 0.219 184 A C 2.311 179.889 177.584 -0.010 0.000 1.169 184 A CA 1.314 53.323 52.037 -0.047 0.000 0.635 184 A CB -0.528 18.499 19.000 0.044 0.000 0.810 184 A HN 0.342 nan 8.150 nan 0.000 0.446 185 R N -0.881 119.608 120.500 -0.018 0.000 2.235 185 R HA 0.029 4.370 4.340 0.002 0.000 0.213 185 R C 1.589 177.879 176.300 -0.016 0.000 1.059 185 R CA 0.932 57.028 56.100 -0.007 0.000 0.997 185 R CB -0.080 30.216 30.300 -0.007 0.000 0.884 185 R HN 0.456 nan 8.270 nan 0.000 0.462 186 R N 0.621 121.102 120.500 -0.033 0.000 2.365 186 R HA 0.185 4.526 4.340 0.002 0.000 0.223 186 R C 0.806 177.090 176.300 -0.026 0.000 0.899 186 R CA -0.128 55.953 56.100 -0.032 0.000 1.059 186 R CB 0.232 30.504 30.300 -0.046 0.000 1.086 186 R HN 0.186 nan 8.270 nan 0.000 0.522 187 I N -0.471 120.085 120.570 -0.023 0.000 2.882 187 I HA 0.158 4.329 4.170 0.002 0.000 0.286 187 I C -0.232 175.885 176.117 -0.001 0.000 1.139 187 I CA -0.310 60.983 61.300 -0.012 0.000 1.379 187 I CB 0.616 38.612 38.000 -0.006 0.000 1.410 187 I HN -0.126 nan 8.210 nan 0.000 0.594 188 E N 4.430 124.632 120.200 0.004 0.000 2.266 188 E HA 0.373 4.725 4.350 0.002 0.000 0.277 188 E C -2.252 174.357 176.600 0.014 0.000 1.018 188 E CA -1.925 54.479 56.400 0.008 0.000 0.840 188 E CB 0.686 30.391 29.700 0.008 0.000 1.082 188 E HN 0.532 nan 8.360 nan 0.000 0.395 189 P HA -0.052 nan 4.420 nan 0.000 0.269 189 P C -0.330 176.982 177.300 0.020 0.000 1.209 189 P CA -0.166 62.945 63.100 0.018 0.000 0.776 189 P CB 0.779 32.489 31.700 0.016 0.000 0.876 190 S N 0.685 116.400 115.700 0.024 0.000 2.634 190 S HA 0.097 4.568 4.470 0.002 0.000 0.261 190 S C 0.828 175.442 174.600 0.023 0.000 1.271 190 S CA -0.413 57.803 58.200 0.027 0.000 0.985 190 S CB 0.235 63.455 63.200 0.034 0.000 0.968 190 S HN 0.365 nan 8.310 nan 0.000 0.568 191 D N 0.569 120.983 120.400 0.024 0.000 2.378 191 D HA -0.062 4.579 4.640 0.002 0.000 0.222 191 D C 1.571 177.882 176.300 0.019 0.000 0.980 191 D CA 0.773 54.785 54.000 0.020 0.000 0.907 191 D CB -0.215 40.597 40.800 0.020 0.000 0.899 191 D HN 0.770 nan 8.370 nan 0.000 0.527 192 R N -0.546 119.967 120.500 0.022 0.000 2.427 192 R HA 0.314 4.655 4.340 0.002 0.000 0.262 192 R C 1.081 177.392 176.300 0.019 0.000 0.943 192 R CA 0.367 56.480 56.100 0.021 0.000 1.081 192 R CB -0.125 30.189 30.300 0.024 0.000 1.166 192 R HN -0.096 nan 8.270 nan 0.000 0.534 193 G N 0.697 109.508 108.800 0.019 0.000 2.176 193 G HA2 -0.290 3.671 3.960 0.002 0.000 0.252 193 G HA3 -0.290 3.671 3.960 0.002 0.000 0.252 193 G C -0.566 174.346 174.900 0.019 0.000 1.024 193 G CA 0.316 45.427 45.100 0.017 0.000 0.755 193 G HN 0.536 nan 8.290 nan 0.000 0.507 194 E N -1.075 119.139 120.200 0.023 0.000 2.312 194 E HA 0.551 4.902 4.350 0.002 0.000 0.267 194 E C -0.013 176.604 176.600 0.028 0.000 0.894 194 E CA -1.077 55.339 56.400 0.026 0.000 0.773 194 E CB 1.636 31.354 29.700 0.031 0.000 1.241 194 E HN 0.137 nan 8.360 nan 0.000 0.432 195 L N 3.268 124.508 121.223 0.028 0.000 2.334 195 L HA 0.164 4.505 4.340 0.002 0.000 0.286 195 L C 0.084 176.977 176.870 0.037 0.000 1.108 195 L CA -0.306 54.552 54.840 0.031 0.000 0.875 195 L CB -0.015 42.062 42.059 0.031 0.000 1.246 195 L HN 0.300 nan 8.230 nan 0.000 0.439 196 E N 2.295 122.519 120.200 0.041 0.000 2.354 196 E HA -0.011 4.340 4.350 0.002 0.000 0.269 196 E C 0.861 177.487 176.600 0.045 0.000 1.036 196 E CA -0.238 56.191 56.400 0.049 0.000 0.876 196 E CB 2.195 31.929 29.700 0.057 0.000 1.009 196 E HN 0.426 nan 8.360 nan 0.000 0.416 197 I N 2.725 123.315 120.570 0.034 0.000 2.493 197 I HA -0.209 3.962 4.170 0.002 0.000 0.254 197 I C 1.717 177.848 176.117 0.022 0.000 1.160 197 I CA 1.478 62.769 61.300 -0.015 0.000 1.445 197 I CB -0.095 37.799 38.000 -0.178 0.000 1.086 197 I HN 0.421 nan 8.210 nan 0.000 0.433 198 T N -0.341 114.255 114.554 0.070 0.000 2.833 198 T HA -0.123 4.228 4.350 0.002 0.000 0.269 198 T C 2.042 176.797 174.700 0.091 0.000 1.054 198 T CA 1.646 63.810 62.100 0.105 0.000 1.135 198 T CB -0.265 68.675 68.868 0.120 0.000 0.869 198 T HN 0.350 nan 8.240 nan 0.000 0.466 199 S N 0.823 116.562 115.700 0.066 0.000 2.383 199 S HA -0.053 4.418 4.470 0.002 0.000 0.227 199 S C 2.315 176.942 174.600 0.045 0.000 1.026 199 S CA 0.612 58.842 58.200 0.050 0.000 0.981 199 S CB -0.397 62.823 63.200 0.033 0.000 0.818 199 S HN 0.287 nan 8.310 nan 0.000 0.472 200 V N 3.096 123.034 119.914 0.039 0.000 2.295 200 V HA -0.170 3.951 4.120 0.002 0.000 0.246 200 V C 2.113 178.319 176.094 0.186 0.000 1.049 200 V CA 1.575 63.894 62.300 0.031 0.000 1.024 200 V CB -0.743 31.042 31.823 -0.064 0.000 0.648 200 V HN 0.433 nan 8.190 nan 0.000 0.447 201 N N -0.049 118.775 118.700 0.207 0.000 2.166 201 N HA -0.140 4.601 4.740 0.002 0.000 0.186 201 N C 1.807 177.451 175.510 0.224 0.000 1.019 201 N CA 1.071 54.288 53.050 0.278 0.000 0.856 201 N CB -0.305 38.321 38.487 0.233 0.000 0.993 201 N HN 0.491 nan 8.380 nan 0.000 0.426 202 E N 0.772 121.062 120.200 0.149 0.000 2.153 202 E HA -0.183 4.168 4.350 0.002 0.000 0.194 202 E C 1.679 178.331 176.600 0.086 0.000 0.988 202 E CA 0.702 57.168 56.400 0.110 0.000 0.811 202 E CB 0.016 29.764 29.700 0.080 0.000 0.746 202 E HN 0.417 nan 8.360 nan 0.000 0.466 203 E N 0.207 120.443 120.200 0.060 0.000 2.072 203 E HA -0.150 4.201 4.350 0.002 0.000 0.190 203 E C 1.732 178.318 176.600 -0.023 0.000 0.982 203 E CA 1.038 57.423 56.400 -0.024 0.000 0.803 203 E CB -0.395 29.237 29.700 -0.114 0.000 0.755 203 E HN 0.314 nan 8.360 nan 0.000 0.453 204 Y N 0.152 120.470 120.300 0.031 0.000 2.293 204 Y HA -0.085 4.466 4.550 0.002 0.000 0.291 204 Y C 2.238 178.163 175.900 0.042 0.000 1.137 204 Y CA 1.247 59.373 58.100 0.044 0.000 1.202 204 Y CB -0.094 38.420 38.460 0.089 0.000 0.990 204 Y HN 0.118 nan 8.280 nan 0.000 0.537 205 L N 0.669 122.014 121.223 0.204 0.000 2.005 205 L HA -0.241 4.100 4.340 0.002 0.000 0.207 205 L C 2.614 179.535 176.870 0.085 0.000 1.072 205 L CA 1.698 56.617 54.840 0.131 0.000 0.744 205 L CB -0.268 41.861 42.059 0.116 0.000 0.895 205 L HN 0.234 nan 8.230 nan 0.000 0.433 206 R N -0.568 119.969 120.500 0.061 0.000 2.285 206 R HA -0.118 4.223 4.340 0.002 0.000 0.213 206 R C 1.657 177.970 176.300 0.022 0.000 1.068 206 R CA 1.199 57.319 56.100 0.034 0.000 1.004 206 R CB -0.441 29.870 30.300 0.019 0.000 0.873 206 R HN 0.397 nan 8.270 nan 0.000 0.467 207 M N 0.533 120.148 119.600 0.025 0.000 2.556 207 M HA 0.206 4.687 4.480 0.002 0.000 0.245 207 M C 0.782 177.106 176.300 0.039 0.000 1.128 207 M CA 0.930 56.238 55.300 0.014 0.000 1.069 207 M CB 0.723 33.316 32.600 -0.012 0.000 1.469 207 M HN 0.524 nan 8.290 nan 0.000 0.494 208 G N 1.177 110.010 108.800 0.056 0.000 2.160 208 G HA2 -0.219 3.743 3.960 0.002 0.000 0.244 208 G HA3 -0.219 3.743 3.960 0.002 0.000 0.244 208 G C 0.359 175.299 174.900 0.066 0.000 1.022 208 G CA 0.008 45.139 45.100 0.052 0.000 0.741 208 G HN 0.369 nan 8.290 nan 0.000 0.508 209 K N -0.877 119.591 120.400 0.112 0.000 2.676 209 K HA 0.352 4.673 4.320 0.002 0.000 0.205 209 K C -0.045 176.635 176.600 0.133 0.000 1.084 209 K CA -0.416 55.953 56.287 0.136 0.000 1.057 209 K CB 0.909 33.538 32.500 0.215 0.000 0.791 209 K HN 0.402 nan 8.250 nan 0.000 0.484 210 L N 1.391 122.672 121.223 0.097 0.000 2.313 210 L HA 0.439 4.780 4.340 0.002 0.000 0.283 210 L C -0.682 176.181 176.870 -0.013 0.000 1.013 210 L CA -0.205 54.662 54.840 0.045 0.000 0.816 210 L CB 0.822 42.944 42.059 0.106 0.000 1.236 210 L HN -0.060 nan 8.230 nan 0.000 0.419 211 R N 3.319 123.768 120.500 -0.084 0.000 2.892 211 R HA 0.761 5.102 4.340 0.002 0.000 0.265 211 R C -1.499 174.678 176.300 -0.205 0.000 1.025 211 R CA -0.891 55.130 56.100 -0.132 0.000 0.982 211 R CB 2.232 32.433 30.300 -0.165 0.000 1.185 211 R HN 0.471 nan 8.270 nan 0.000 0.484 212 V N 0.985 120.732 119.914 -0.278 0.000 2.789 212 V HA 0.378 4.499 4.120 0.002 0.000 0.311 212 V C -1.039 174.727 176.094 -0.547 0.000 1.073 212 V CA -0.618 61.438 62.300 -0.407 0.000 0.921 212 V CB 2.298 33.906 31.823 -0.358 0.000 1.009 212 V HN 0.581 nan 8.190 nan 0.000 0.426 213 E N 5.262 125.028 120.200 -0.722 0.000 2.171 213 E HA 0.483 4.834 4.350 0.002 0.000 0.271 213 E C -1.076 175.234 176.600 -0.482 0.000 0.916 213 E CA -0.403 55.601 56.400 -0.661 0.000 0.774 213 E CB 2.062 31.229 29.700 -0.888 0.000 1.128 213 E HN 0.612 nan 8.360 nan 0.000 0.403 214 L N 2.704 123.705 121.223 -0.371 0.000 2.334 214 L HA 0.457 4.798 4.340 0.002 0.000 0.277 214 L C 0.486 177.365 176.870 0.016 0.000 1.075 214 L CA -0.398 54.306 54.840 -0.226 0.000 0.804 214 L CB 0.661 42.481 42.059 -0.397 0.000 1.174 214 L HN 0.348 nan 8.230 nan 0.000 0.438 215 M N 2.218 121.914 119.600 0.160 0.000 2.023 215 M HA 0.326 4.807 4.480 0.002 0.000 0.325 215 M C 0.410 176.809 176.300 0.165 0.000 0.963 215 M CA -0.217 55.198 55.300 0.191 0.000 0.928 215 M CB 1.490 34.250 32.600 0.267 0.000 1.429 215 M HN 0.741 nan 8.290 nan 0.000 0.404 216 G N 1.766 110.636 108.800 0.118 0.000 2.508 216 G HA2 0.392 4.353 3.960 0.002 0.000 0.278 216 G HA3 0.392 4.353 3.960 0.002 0.000 0.278 216 G C -0.391 174.583 174.900 0.124 0.000 1.389 216 G CA -0.684 44.476 45.100 0.100 0.000 1.050 216 G HN 0.673 nan 8.290 nan 0.000 0.522 217 R N -0.717 119.899 120.500 0.193 0.000 2.538 217 R HA 0.363 4.704 4.340 0.002 0.000 0.282 217 R C 1.358 177.739 176.300 0.135 0.000 1.009 217 R CA 1.652 57.865 56.100 0.188 0.000 1.063 217 R CB -0.016 30.417 30.300 0.221 0.000 0.945 217 R HN 1.153 nan 8.270 nan 0.000 0.414 218 G N 3.085 111.968 108.800 0.138 0.000 2.254 218 G HA2 -0.221 3.741 3.960 0.002 0.000 0.225 218 G HA3 -0.221 3.741 3.960 0.002 0.000 0.225 218 G C 0.053 175.073 174.900 0.200 0.000 1.003 218 G CA -0.142 45.056 45.100 0.163 0.000 0.622 218 G HN 0.440 nan 8.290 nan 0.000 0.507 219 M N 1.306 121.023 119.600 0.195 0.000 2.288 219 M HA 0.678 5.159 4.480 0.002 0.000 0.334 219 M C 0.462 176.977 176.300 0.359 0.000 1.150 219 M CA 0.005 55.432 55.300 0.212 0.000 1.118 219 M CB 1.164 33.875 32.600 0.186 0.000 1.501 219 M HN 0.747 nan 8.290 nan 0.000 0.462 220 A N 2.351 125.323 122.820 0.253 0.000 2.342 220 A HA 0.629 4.950 4.320 0.002 0.000 0.323 220 A C -1.824 175.743 177.584 -0.028 0.000 1.125 220 A CA -0.453 51.651 52.037 0.112 0.000 0.785 220 A CB 0.944 19.808 19.000 -0.227 0.000 1.221 220 A HN 0.849 nan 8.150 nan 0.000 0.463 221 W N 5.387 126.372 121.300 -0.524 0.000 2.453 221 W HA 0.577 5.238 4.660 0.002 0.000 0.310 221 W C -1.603 174.633 176.519 -0.473 0.000 1.000 221 W CA -1.373 55.597 57.345 -0.624 0.000 1.367 221 W CB 0.373 29.146 29.460 -1.145 0.000 1.269 221 W HN 0.618 nan 8.180 nan 0.000 0.418 222 L N 4.333 125.309 121.223 -0.411 0.000 2.466 222 L HA 0.189 4.530 4.340 0.002 0.000 0.257 222 L C 0.524 177.045 176.870 -0.582 0.000 1.189 222 L CA -0.320 54.227 54.840 -0.489 0.000 0.813 222 L CB 0.463 42.259 42.059 -0.438 0.000 1.118 222 L HN 0.271 nan 8.230 nan 0.000 0.471 223 D N 0.014 120.155 120.400 -0.431 0.000 2.428 223 D HA 0.107 4.748 4.640 0.002 0.000 0.221 223 D C 0.639 176.775 176.300 -0.272 0.000 1.123 223 D CA -0.375 53.395 54.000 -0.384 0.000 0.869 223 D CB 0.953 41.585 40.800 -0.280 0.000 1.032 223 D HN 0.569 nan 8.370 nan 0.000 0.506 224 T N -0.087 114.315 114.554 -0.253 0.000 3.145 224 T HA 0.271 4.622 4.350 0.002 0.000 0.255 224 T C 1.420 176.040 174.700 -0.134 0.000 1.039 224 T CA -0.130 61.869 62.100 -0.169 0.000 0.928 224 T CB 0.492 69.276 68.868 -0.139 0.000 1.029 224 T HN 0.264 nan 8.240 nan 0.000 0.554 225 G N 1.541 110.248 108.800 -0.155 0.000 3.126 225 G HA2 0.348 4.309 3.960 0.002 0.000 0.224 225 G HA3 0.348 4.309 3.960 0.002 0.000 0.224 225 G C 0.508 175.304 174.900 -0.172 0.000 1.142 225 G CA 0.334 45.351 45.100 -0.137 0.000 0.759 225 G HN 0.719 nan 8.290 nan 0.000 0.550 226 T N -4.417 110.025 114.554 -0.187 0.000 2.906 226 T HA 0.408 4.759 4.350 0.002 0.000 0.295 226 T C 0.640 175.220 174.700 -0.200 0.000 1.075 226 T CA -0.564 61.394 62.100 -0.236 0.000 1.005 226 T CB 1.890 70.661 68.868 -0.161 0.000 1.136 226 T HN 0.145 nan 8.240 nan 0.000 0.498 227 H N 0.082 119.126 119.070 -0.044 0.000 2.321 227 H HA -0.036 4.521 4.556 0.002 0.000 0.300 227 H C 1.769 177.069 175.328 -0.046 0.000 1.087 227 H CA 1.958 57.981 56.048 -0.042 0.000 1.319 227 H CB 0.037 29.780 29.762 -0.032 0.000 1.379 227 H HN 0.809 nan 8.280 nan 0.000 0.501 228 D N -0.116 120.322 120.400 0.063 0.000 2.144 228 D HA -0.101 4.540 4.640 0.002 0.000 0.200 228 D C 2.493 178.778 176.300 -0.025 0.000 0.978 228 D CA 1.233 55.242 54.000 0.015 0.000 0.833 228 D CB -0.421 40.380 40.800 0.001 0.000 0.961 228 D HN 0.382 nan 8.370 nan 0.000 0.470 229 G N 0.262 109.027 108.800 -0.059 0.000 2.418 229 G HA2 -0.211 3.750 3.960 0.002 0.000 0.217 229 G HA3 -0.211 3.750 3.960 0.002 0.000 0.217 229 G C 1.709 176.551 174.900 -0.096 0.000 1.158 229 G CA 0.637 45.677 45.100 -0.099 0.000 0.771 229 G HN 0.339 nan 8.290 nan 0.000 0.545 230 L N -0.336 120.845 121.223 -0.070 0.000 2.083 230 L HA -0.019 4.322 4.340 0.002 0.000 0.209 230 L C 2.674 179.521 176.870 -0.037 0.000 1.083 230 L CA 0.549 55.353 54.840 -0.060 0.000 0.752 230 L CB -0.375 41.671 42.059 -0.023 0.000 0.899 230 L HN 0.257 nan 8.230 nan 0.000 0.433 231 L N -0.173 121.042 121.223 -0.013 0.000 2.017 231 L HA -0.196 4.145 4.340 0.002 0.000 0.208 231 L C 2.376 179.238 176.870 -0.013 0.000 1.073 231 L CA 1.800 56.638 54.840 -0.004 0.000 0.745 231 L CB -0.511 41.551 42.059 0.004 0.000 0.894 231 L HN 0.201 nan 8.230 nan 0.000 0.432 232 E N -0.337 119.848 120.200 -0.025 0.000 2.110 232 E HA -0.198 4.154 4.350 0.002 0.000 0.193 232 E C 2.158 178.746 176.600 -0.019 0.000 0.988 232 E CA 1.045 57.433 56.400 -0.019 0.000 0.804 232 E CB -0.280 29.402 29.700 -0.030 0.000 0.745 232 E HN 0.676 nan 8.360 nan 0.000 0.458 233 A N 1.010 123.787 122.820 -0.072 0.000 1.902 233 A HA -0.184 4.137 4.320 0.002 0.000 0.217 233 A C 2.357 179.911 177.584 -0.049 0.000 1.181 233 A CA 1.658 53.629 52.037 -0.112 0.000 0.623 233 A CB -0.425 18.461 19.000 -0.191 0.000 0.818 233 A HN 0.109 nan 8.150 nan 0.000 0.443 234 S N -0.507 115.176 115.700 -0.029 0.000 2.368 234 S HA -0.138 4.333 4.470 0.002 0.000 0.225 234 S C 2.316 176.882 174.600 -0.056 0.000 1.030 234 S CA 1.439 59.651 58.200 0.019 0.000 0.999 234 S CB -0.345 62.901 63.200 0.077 0.000 0.844 234 S HN 0.712 nan 8.310 nan 0.000 0.459 235 S N 0.600 116.274 115.700 -0.044 0.000 2.382 235 S HA -0.085 4.386 4.470 0.002 0.000 0.228 235 S C 1.593 176.134 174.600 -0.099 0.000 1.027 235 S CA 0.953 59.098 58.200 -0.091 0.000 0.991 235 S CB -0.474 62.704 63.200 -0.037 0.000 0.823 235 S HN 0.529 nan 8.310 nan 0.000 0.469 236 F N 1.945 121.792 119.950 -0.171 0.000 2.102 236 F HA -0.035 4.493 4.527 0.002 0.000 0.298 236 F C 1.885 177.544 175.800 -0.235 0.000 1.105 236 F CA 1.466 59.365 58.000 -0.168 0.000 1.239 236 F CB -0.218 38.700 39.000 -0.136 0.000 0.991 236 F HN 0.187 nan 8.300 nan 0.000 0.474 237 I N 0.771 121.362 120.570 0.034 0.000 2.226 237 I HA -0.264 3.907 4.170 0.002 0.000 0.245 237 I C 2.495 178.390 176.117 -0.370 0.000 1.100 237 I CA 1.457 62.691 61.300 -0.110 0.000 1.374 237 I CB -1.548 36.460 38.000 0.012 0.000 1.057 237 I HN 0.322 nan 8.210 nan 0.000 0.413 238 E N 1.059 120.864 120.200 -0.659 0.000 2.097 238 E HA -0.218 4.133 4.350 0.002 0.000 0.196 238 E C 2.026 178.349 176.600 -0.461 0.000 1.000 238 E CA 2.234 58.063 56.400 -0.952 0.000 0.804 238 E CB 0.045 29.128 29.700 -1.028 0.000 0.740 238 E HN 0.437 nan 8.360 nan 0.000 0.454 239 T N 1.891 116.222 114.554 -0.372 0.000 2.674 239 T HA -0.112 4.239 4.350 0.002 0.000 0.265 239 T C 2.016 176.554 174.700 -0.271 0.000 1.039 239 T CA 1.204 63.130 62.100 -0.289 0.000 1.150 239 T CB -0.100 68.586 68.868 -0.304 0.000 0.864 239 T HN 0.120 nan 8.240 nan 0.000 0.427 240 I N 1.736 122.078 120.570 -0.379 0.000 2.163 240 I HA -0.165 4.006 4.170 0.002 0.000 0.243 240 I C 2.571 178.626 176.117 -0.103 0.000 1.085 240 I CA 1.558 62.687 61.300 -0.284 0.000 1.347 240 I CB -1.252 36.460 38.000 -0.479 0.000 1.044 240 I HN 0.404 nan 8.210 nan 0.000 0.408 241 Q N 0.155 119.893 119.800 -0.103 0.000 2.119 241 Q HA -0.221 4.120 4.340 0.002 0.000 0.201 241 Q C 2.269 178.297 176.000 0.047 0.000 0.972 241 Q CA 1.321 57.145 55.803 0.034 0.000 0.847 241 Q CB -0.105 28.649 28.738 0.027 0.000 0.903 241 Q HN 0.461 nan 8.270 nan 0.000 0.433 242 K N 0.477 120.859 120.400 -0.029 0.000 2.103 242 K HA -0.080 4.241 4.320 0.002 0.000 0.204 242 K C 2.011 178.610 176.600 -0.002 0.000 1.052 242 K CA 0.670 56.956 56.287 -0.003 0.000 0.945 242 K CB 0.269 32.744 32.500 -0.040 0.000 0.722 242 K HN -0.006 nan 8.250 nan 0.000 0.443 243 R N 0.201 120.686 120.500 -0.024 0.000 2.127 243 R HA -0.060 4.281 4.340 0.002 0.000 0.217 243 R C 2.072 178.389 176.300 0.029 0.000 1.074 243 R CA 1.185 57.279 56.100 -0.010 0.000 0.991 243 R CB -0.126 30.152 30.300 -0.036 0.000 0.895 243 R HN 0.418 nan 8.270 nan 0.000 0.450 244 Q N -0.923 118.915 119.800 0.064 0.000 2.378 244 Q HA 0.078 4.419 4.340 0.002 0.000 0.216 244 Q C 0.751 176.821 176.000 0.116 0.000 0.892 244 Q CA 0.840 56.726 55.803 0.137 0.000 0.931 244 Q CB 0.730 29.600 28.738 0.220 0.000 1.086 244 Q HN 0.371 nan 8.270 nan 0.000 0.528 245 G N 0.097 108.939 108.800 0.070 0.000 2.320 245 G HA2 -0.297 3.664 3.960 0.002 0.000 0.242 245 G HA3 -0.297 3.664 3.960 0.002 0.000 0.242 245 G C -0.048 174.843 174.900 -0.015 0.000 1.033 245 G CA 0.241 45.325 45.100 -0.027 0.000 0.620 245 G HN 0.307 nan 8.290 nan 0.000 0.517 246 F N 0.999 121.113 119.950 0.274 0.000 2.389 246 F HA 0.656 5.184 4.527 0.002 0.000 0.337 246 F C 0.866 176.898 175.800 0.386 0.000 1.112 246 F CA -0.947 57.274 58.000 0.369 0.000 1.192 246 F CB 0.498 39.672 39.000 0.290 0.000 1.185 246 F HN 0.010 nan 8.300 nan 0.000 0.552 247 Y N 2.350 122.792 120.300 0.236 0.000 2.301 247 Y HA 0.345 4.896 4.550 0.002 0.000 0.328 247 Y C 0.452 176.437 175.900 0.142 0.000 1.242 247 Y CA -1.353 56.712 58.100 -0.058 0.000 1.323 247 Y CB 0.481 38.600 38.460 -0.568 0.000 1.266 247 Y HN 0.263 nan 8.280 nan 0.000 0.527 248 I N 1.871 122.595 120.570 0.257 0.000 2.321 248 I HA 0.351 4.522 4.170 0.002 0.000 0.291 248 I C 0.412 176.644 176.117 0.192 0.000 0.998 248 I CA -0.562 60.921 61.300 0.306 0.000 1.227 248 I CB 1.014 39.205 38.000 0.318 0.000 1.368 248 I HN 0.763 nan 8.210 nan 0.000 0.466 249 A N 4.202 127.122 122.820 0.167 0.000 2.930 249 A HA -0.226 4.095 4.320 0.002 0.000 0.273 249 A C 0.468 178.087 177.584 0.058 0.000 1.435 249 A CA 0.401 52.442 52.037 0.007 0.000 0.780 249 A CB -2.072 16.724 19.000 -0.339 0.000 1.034 249 A HN 0.838 nan 8.150 nan 0.000 0.562 250 C N 1.221 120.623 119.300 0.169 0.000 2.416 250 C HA 0.536 4.998 4.460 0.002 0.000 0.355 250 C C 1.989 177.055 174.990 0.126 0.000 1.211 250 C CA 0.052 59.222 59.018 0.254 0.000 1.699 250 C CB -1.642 26.236 27.740 0.230 0.000 2.310 250 C HN 0.599 nan 8.230 nan 0.000 0.539 251 L N 3.632 124.820 121.223 -0.058 0.000 2.131 251 L HA -0.087 4.254 4.340 0.002 0.000 0.210 251 L C 2.417 179.232 176.870 -0.092 0.000 1.092 251 L CA 1.531 56.146 54.840 -0.376 0.000 0.759 251 L CB -0.440 40.843 42.059 -1.294 0.000 0.903 251 L HN 0.664 nan 8.230 nan 0.000 0.435 252 E N 0.225 120.555 120.200 0.216 0.000 2.077 252 E HA -0.254 4.097 4.350 0.002 0.000 0.193 252 E C 2.035 178.792 176.600 0.262 0.000 0.989 252 E CA 1.234 57.869 56.400 0.391 0.000 0.800 252 E CB -0.097 29.855 29.700 0.419 0.000 0.746 252 E HN 0.455 nan 8.360 nan 0.000 0.452 253 E N 0.509 120.844 120.200 0.225 0.000 2.051 253 E HA -0.195 4.156 4.350 0.002 0.000 0.192 253 E C 1.996 178.681 176.600 0.141 0.000 0.991 253 E CA 1.102 57.634 56.400 0.220 0.000 0.799 253 E CB -0.113 29.753 29.700 0.277 0.000 0.748 253 E HN 0.246 nan 8.360 nan 0.000 0.449 254 I N 1.140 121.748 120.570 0.062 0.000 2.226 254 I HA -0.261 3.910 4.170 0.002 0.000 0.245 254 I C 2.630 178.639 176.117 -0.181 0.000 1.100 254 I CA 1.087 62.345 61.300 -0.070 0.000 1.374 254 I CB -0.346 37.604 38.000 -0.083 0.000 1.057 254 I HN 0.210 nan 8.210 nan 0.000 0.413 255 A N 0.181 122.985 122.820 -0.026 0.000 1.877 255 A HA -0.292 4.029 4.320 0.002 0.000 0.216 255 A C 2.320 179.930 177.584 0.042 0.000 1.186 255 A CA 1.754 53.823 52.037 0.053 0.000 0.620 255 A CB -1.071 18.157 19.000 0.380 0.000 0.822 255 A HN 0.519 nan 8.150 nan 0.000 0.443 256 Y N 1.500 121.799 120.300 -0.002 0.000 2.145 256 Y HA -0.189 4.361 4.550 0.001 0.000 0.286 256 Y C 2.060 177.911 175.900 -0.081 0.000 1.145 256 Y CA 2.063 60.160 58.100 -0.006 0.000 1.148 256 Y CB -0.356 38.117 38.460 0.023 0.000 0.981 256 Y HN 0.322 nan 8.280 nan 0.000 0.507 257 N N 0.511 119.099 118.700 -0.187 0.000 2.381 257 N HA -0.143 4.598 4.740 0.002 0.000 0.182 257 N C 0.945 176.240 175.510 -0.359 0.000 1.025 257 N CA 1.028 53.883 53.050 -0.325 0.000 0.888 257 N CB -0.405 37.968 38.487 -0.190 0.000 0.965 257 N HN 0.423 nan 8.380 nan 0.000 0.438 258 N N 0.062 118.473 118.700 -0.481 0.000 2.467 258 N HA 0.034 4.775 4.740 0.002 0.000 0.184 258 N C 1.060 176.277 175.510 -0.488 0.000 1.106 258 N CA 0.696 53.324 53.050 -0.705 0.000 0.892 258 N CB 0.105 37.612 38.487 -1.634 0.000 0.969 258 N HN 0.325 nan 8.380 nan 0.000 0.454 259 G N -0.731 107.904 108.800 -0.274 0.000 2.143 259 G HA2 -0.209 3.752 3.960 0.002 0.000 0.249 259 G HA3 -0.209 3.752 3.960 0.002 0.000 0.249 259 G C 0.576 175.605 174.900 0.215 0.000 0.981 259 G CA 0.217 45.294 45.100 -0.038 0.000 0.665 259 G HN 0.270 nan 8.290 nan 0.000 0.528 260 W N 0.440 121.755 121.300 0.025 0.000 2.658 260 W HA 0.459 5.120 4.660 0.002 0.000 0.263 260 W C 1.668 178.229 176.519 0.069 0.000 1.274 260 W CA 0.669 58.036 57.345 0.037 0.000 1.343 260 W CB -0.353 29.128 29.460 0.035 0.000 1.106 260 W HN 0.596 nan 8.180 nan 0.000 0.615 261 I N -2.545 118.223 120.570 0.330 0.000 3.042 261 I HA 0.666 4.837 4.170 0.002 0.000 0.310 261 I C 0.344 176.629 176.117 0.281 0.000 1.117 261 I CA -0.990 60.465 61.300 0.258 0.000 1.003 261 I CB 1.816 39.964 38.000 0.246 0.000 1.228 261 I HN -0.250 nan 8.210 nan 0.000 0.443 262 T N -0.719 113.961 114.554 0.210 0.000 2.862 262 T HA 0.379 4.731 4.350 0.002 0.000 0.276 262 T C 0.874 175.688 174.700 0.191 0.000 0.974 262 T CA -0.503 61.730 62.100 0.222 0.000 0.966 262 T CB 1.830 70.773 68.868 0.126 0.000 1.072 262 T HN 0.878 nan 8.240 nan 0.000 0.538 263 R N 0.045 120.676 120.500 0.218 0.000 2.096 263 R HA -0.127 4.214 4.340 0.002 0.000 0.235 263 R C 2.218 178.476 176.300 -0.069 0.000 1.127 263 R CA 1.739 57.838 56.100 -0.002 0.000 0.968 263 R CB -0.384 29.987 30.300 0.118 0.000 0.861 263 R HN 0.828 nan 8.270 nan 0.000 0.440 264 E N 0.936 121.137 120.200 0.002 0.000 2.077 264 E HA -0.188 4.163 4.350 0.002 0.000 0.193 264 E C 1.270 177.860 176.600 -0.017 0.000 0.989 264 E CA 1.931 58.326 56.400 -0.009 0.000 0.800 264 E CB -0.207 29.501 29.700 0.013 0.000 0.746 264 E HN 0.321 nan 8.360 nan 0.000 0.452 265 D N -0.359 120.042 120.400 0.001 0.000 2.104 265 D HA -0.137 4.504 4.640 0.002 0.000 0.194 265 D C 2.029 178.316 176.300 -0.022 0.000 0.994 265 D CA 1.500 55.504 54.000 0.006 0.000 0.830 265 D CB -0.242 40.585 40.800 0.045 0.000 0.959 265 D HN 0.152 nan 8.370 nan 0.000 0.452 266 V N 1.185 121.045 119.914 -0.091 0.000 2.295 266 V HA -0.218 3.903 4.120 0.002 0.000 0.246 266 V C 2.723 178.758 176.094 -0.099 0.000 1.049 266 V CA 1.127 63.343 62.300 -0.139 0.000 1.024 266 V CB -0.532 31.053 31.823 -0.397 0.000 0.648 266 V HN 0.168 nan 8.190 nan 0.000 0.447 267 L N -0.284 120.875 121.223 -0.108 0.000 2.042 267 L HA -0.232 4.109 4.340 0.002 0.000 0.210 267 L C 2.590 179.441 176.870 -0.031 0.000 1.076 267 L CA 1.787 56.585 54.840 -0.071 0.000 0.749 267 L CB -0.598 41.423 42.059 -0.064 0.000 0.893 267 L HN 0.401 nan 8.230 nan 0.000 0.432 268 E N -0.558 119.631 120.200 -0.020 0.000 2.150 268 E HA -0.200 4.152 4.350 0.002 0.000 0.193 268 E C 2.282 178.890 176.600 0.012 0.000 0.985 268 E CA 1.082 57.481 56.400 -0.003 0.000 0.814 268 E CB -0.061 29.639 29.700 -0.001 0.000 0.752 268 E HN 0.520 nan 8.360 nan 0.000 0.466 269 M N 0.135 119.749 119.600 0.023 0.000 2.200 269 M HA -0.044 4.437 4.480 0.002 0.000 0.265 269 M C 2.478 178.823 176.300 0.074 0.000 1.066 269 M CA 1.006 56.341 55.300 0.058 0.000 1.127 269 M CB -0.074 32.583 32.600 0.094 0.000 1.379 269 M HN 0.101 nan 8.290 nan 0.000 0.420 270 A N 0.546 123.396 122.820 0.049 0.000 1.933 270 A HA -0.176 4.145 4.320 0.002 0.000 0.218 270 A C 1.898 179.504 177.584 0.036 0.000 1.175 270 A CA 1.672 53.737 52.037 0.046 0.000 0.628 270 A CB -0.639 18.358 19.000 -0.004 0.000 0.814 270 A HN 0.524 nan 8.150 nan 0.000 0.444 271 E N -0.145 120.066 120.200 0.019 0.000 2.106 271 E HA -0.162 4.189 4.350 0.002 0.000 0.192 271 E C 1.778 178.392 176.600 0.023 0.000 0.984 271 E CA 1.212 57.621 56.400 0.015 0.000 0.806 271 E CB -0.131 29.572 29.700 0.005 0.000 0.750 271 E HN 0.597 nan 8.360 nan 0.000 0.458 272 K N 0.213 120.631 120.400 0.031 0.000 2.439 272 K HA -0.004 4.317 4.320 0.002 0.000 0.197 272 K C 1.109 177.734 176.600 0.040 0.000 1.041 272 K CA 0.585 56.890 56.287 0.030 0.000 0.970 272 K CB 0.275 32.794 32.500 0.030 0.000 0.773 272 K HN 0.119 nan 8.250 nan 0.000 0.479 273 L N -0.486 120.772 121.223 0.059 0.000 3.289 273 L HA 0.146 4.487 4.340 0.002 0.000 0.291 273 L C 1.947 178.860 176.870 0.071 0.000 1.279 273 L CA -0.111 54.775 54.840 0.076 0.000 1.025 273 L CB 0.249 42.386 42.059 0.130 0.000 1.413 273 L HN 0.073 nan 8.230 nan 0.000 0.593 274 E N 1.326 121.554 120.200 0.047 0.000 2.136 274 E HA -0.308 4.043 4.350 0.002 0.000 0.202 274 E C 2.077 178.699 176.600 0.037 0.000 1.019 274 E CA 2.299 58.720 56.400 0.035 0.000 0.819 274 E CB -0.546 29.165 29.700 0.020 0.000 0.739 274 E HN 0.546 nan 8.360 nan 0.000 0.458 275 K N 0.928 121.349 120.400 0.035 0.000 2.551 275 K HA 0.338 4.659 4.320 0.002 0.000 0.204 275 K C 1.032 177.658 176.600 0.044 0.000 1.033 275 K CA 0.824 57.131 56.287 0.032 0.000 1.187 275 K CB -0.812 31.701 32.500 0.022 0.000 0.900 275 K HN 0.780 nan 8.250 nan 0.000 0.499 276 T N -3.781 110.812 114.554 0.066 0.000 2.942 276 T HA 0.387 4.738 4.350 0.002 0.000 0.289 276 T C 0.047 174.821 174.700 0.123 0.000 1.044 276 T CA -0.405 61.747 62.100 0.086 0.000 1.023 276 T CB 1.637 70.565 68.868 0.101 0.000 1.123 276 T HN 0.039 nan 8.240 nan 0.000 0.512 277 D N -0.249 120.236 120.400 0.141 0.000 2.097 277 D HA -0.061 4.580 4.640 0.002 0.000 0.197 277 D C 1.456 177.925 176.300 0.282 0.000 0.984 277 D CA 1.417 55.529 54.000 0.186 0.000 0.826 277 D CB -0.355 40.554 40.800 0.181 0.000 0.973 277 D HN 0.673 nan 8.370 nan 0.000 0.460 278 Y N 1.553 121.967 120.300 0.191 0.000 2.181 278 Y HA -0.150 4.401 4.550 0.001 0.000 0.288 278 Y C 2.420 178.444 175.900 0.206 0.000 1.146 278 Y CA 1.960 60.221 58.100 0.267 0.000 1.164 278 Y CB -0.387 38.193 38.460 0.198 0.000 0.982 278 Y HN -0.019 nan 8.280 nan 0.000 0.515 279 G N -0.220 108.772 108.800 0.320 0.000 2.440 279 G HA2 -0.273 3.688 3.960 0.002 0.000 0.218 279 G HA3 -0.273 3.688 3.960 0.002 0.000 0.218 279 G C 1.655 176.615 174.900 0.100 0.000 1.154 279 G CA 1.027 46.245 45.100 0.196 0.000 0.767 279 G HN 0.346 nan 8.290 nan 0.000 0.552 280 K N -0.908 119.546 120.400 0.089 0.000 2.148 280 K HA -0.060 4.261 4.320 0.002 0.000 0.204 280 K C 2.143 178.725 176.600 -0.031 0.000 1.050 280 K CA 0.943 57.245 56.287 0.025 0.000 0.942 280 K CB -0.261 32.263 32.500 0.039 0.000 0.724 280 K HN 0.424 nan 8.250 nan 0.000 0.446 281 Y N 1.691 121.883 120.300 -0.180 0.000 2.200 281 Y HA -0.169 4.382 4.550 0.002 0.000 0.290 281 Y C 1.750 177.472 175.900 -0.296 0.000 1.137 281 Y CA 1.302 59.177 58.100 -0.375 0.000 1.163 281 Y CB -0.091 37.890 38.460 -0.797 0.000 0.988 281 Y HN -0.078 nan 8.280 nan 0.000 0.518 282 L N -0.026 121.144 121.223 -0.089 0.000 2.046 282 L HA -0.228 4.113 4.340 0.002 0.000 0.208 282 L C 2.734 179.505 176.870 -0.166 0.000 1.077 282 L CA 1.708 56.485 54.840 -0.105 0.000 0.747 282 L CB -0.654 41.423 42.059 0.030 0.000 0.896 282 L HN 0.184 nan 8.230 nan 0.000 0.432 283 R N 0.478 120.903 120.500 -0.125 0.000 2.083 283 R HA -0.197 4.144 4.340 0.002 0.000 0.237 283 R C 1.766 177.949 176.300 -0.194 0.000 1.137 283 R CA 2.122 58.144 56.100 -0.131 0.000 0.951 283 R CB -0.206 30.042 30.300 -0.087 0.000 0.851 283 R HN 0.322 nan 8.270 nan 0.000 0.434 284 D N 0.807 121.056 120.400 -0.252 0.000 2.144 284 D HA -0.159 4.482 4.640 0.002 0.000 0.200 284 D C 1.872 177.974 176.300 -0.329 0.000 0.978 284 D CA 0.799 54.611 54.000 -0.313 0.000 0.833 284 D CB -0.267 40.312 40.800 -0.368 0.000 0.961 284 D HN 0.200 nan 8.370 nan 0.000 0.470 285 L N 1.053 122.046 121.223 -0.383 0.000 2.012 285 L HA -0.101 4.240 4.340 0.002 0.000 0.210 285 L C 2.064 178.820 176.870 -0.189 0.000 1.073 285 L CA 1.938 56.606 54.840 -0.286 0.000 0.748 285 L CB -0.761 41.116 42.059 -0.303 0.000 0.891 285 L HN -0.021 nan 8.230 nan 0.000 0.431 286 A N -0.946 121.722 122.820 -0.254 0.000 2.015 286 A HA -0.198 4.123 4.320 0.002 0.000 0.219 286 A C 2.292 179.801 177.584 -0.126 0.000 1.163 286 A CA 1.546 53.441 52.037 -0.236 0.000 0.646 286 A CB -0.696 18.165 19.000 -0.232 0.000 0.806 286 A HN 0.631 nan 8.150 nan 0.000 0.448 287 E N -0.592 119.515 120.200 -0.154 0.000 2.285 287 E HA 0.075 4.426 4.350 0.002 0.000 0.194 287 E C 1.269 177.778 176.600 -0.151 0.000 0.997 287 E CA 1.216 57.522 56.400 -0.156 0.000 0.845 287 E CB -0.174 29.397 29.700 -0.215 0.000 0.782 287 E HN 0.784 nan 8.360 nan 0.000 0.491 288 G N 1.183 109.907 108.800 -0.126 0.000 2.184 288 G HA2 -0.252 3.709 3.960 0.002 0.000 0.206 288 G HA3 -0.252 3.709 3.960 0.002 0.000 0.206 288 G C 0.233 175.064 174.900 -0.115 0.000 0.995 288 G CA 0.010 45.065 45.100 -0.076 0.000 0.651 288 G HN 0.227 nan 8.290 nan 0.000 0.511 289 N N -0.451 118.094 118.700 -0.259 0.000 2.714 289 N HA -0.241 4.500 4.740 0.002 0.000 0.252 289 N C 1.149 176.572 175.510 -0.146 0.000 1.014 289 N CA 1.712 54.594 53.050 -0.279 0.000 0.735 289 N CB -1.316 37.127 38.487 -0.073 0.000 0.924 289 N HN 1.167 nan 8.380 nan 0.000 0.540 290 F N -1.979 117.886 119.950 -0.142 0.000 2.538 290 F HA -0.403 4.126 4.527 0.002 0.000 0.738 290 F C 1.342 176.869 175.800 -0.456 0.000 0.485 290 F CA 2.030 59.851 58.000 -0.299 0.000 0.736 290 F CB -1.048 37.827 39.000 -0.208 0.000 1.600 290 F HN 0.445 nan 8.300 nan 0.000 0.275 291 H N 0.582 119.816 119.070 0.273 0.000 2.637 291 H HA 0.422 4.979 4.556 0.002 0.000 0.245 291 H C 0.923 176.348 175.328 0.162 0.000 1.190 291 H CA 0.271 56.417 56.048 0.162 0.000 0.934 291 H CB -0.228 29.614 29.762 0.133 0.000 1.950 291 H HN 0.510 nan 8.280 nan 0.000 0.614 292 G N 0.000 108.960 108.800 0.267 0.000 5.446 292 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 292 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 292 G CA 0.000 45.288 45.100 0.314 0.000 0.502 292 G HN 0.000 nan 8.290 nan 0.000 0.925