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 2pce_1_A DATA FIRST_RESID 1 DATA SEQUENCE LKITRIDIHR TDLPVRGGVY RLSGGREYHS YDATIVSIET DTGLTGWGES DATA SEQUENCE TPFGSTYIAA HAGGTRAALE LLAPAILGMD PRQHDRIWDR MRDTLKGHRD DATA SEQUENCE ARAALDIACW DIAAQAAGLP LCDMTGGRVA GPVPVISSIG GDTPEAMRAK DATA SEQUENCE VARHRAQGFK GHSIKIGASE AEGGPALDAE RITACLADRQ PGEWYLADAN DATA SEQUENCE NGLTVEHALR MLSLLPPGLD IVLEAPCASW AETKSLRARC ALPLLLDELI DATA SEQUENCE QTETDLIAAI RDDLCDGVGL KVSKQGGITP MLRQRAIAAA AGMVMSVQDT DATA SEQUENCE VGSQISFAAI LHLAQSTPRH LLRCALDTRA MTTAELAEID APLRDGGASA DATA SEQUENCE PSDPGLGLRV NRDALGTPVK TF 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.838 176.870 -0.054 0.000 1.165 1 L CA 0.000 54.811 54.840 -0.049 0.000 0.813 1 L CB 0.000 42.024 42.059 -0.058 0.000 0.961 2 K N 4.725 125.097 120.400 -0.047 0.000 2.527 2 K HA 0.651 4.971 4.320 -0.000 0.000 0.260 2 K C -1.282 175.293 176.600 -0.042 0.000 0.937 2 K CA -0.672 55.587 56.287 -0.045 0.000 0.826 2 K CB 2.463 34.942 32.500 -0.036 0.000 1.359 2 K HN 0.521 nan 8.250 nan 0.000 0.434 3 I N 2.067 122.611 120.570 -0.043 0.000 2.441 3 I HA 0.046 4.216 4.170 -0.000 0.000 0.287 3 I C 1.232 177.333 176.117 -0.027 0.000 1.049 3 I CA 0.241 61.519 61.300 -0.038 0.000 1.381 3 I CB 1.233 39.209 38.000 -0.039 0.000 1.409 3 I HN 0.865 nan 8.210 nan 0.000 0.523 4 T N 2.423 116.963 114.554 -0.022 0.000 2.964 4 T HA 0.226 4.576 4.350 -0.000 0.000 0.249 4 T C 0.581 175.281 174.700 0.000 0.000 1.000 4 T CA -0.304 61.789 62.100 -0.012 0.000 0.992 4 T CB 0.345 69.205 68.868 -0.014 0.000 1.087 4 T HN 0.566 nan 8.240 nan 0.000 0.489 5 R N 0.133 120.631 120.500 -0.003 0.000 2.535 5 R HA 0.679 5.019 4.340 -0.000 0.000 0.274 5 R C -2.237 174.070 176.300 0.012 0.000 1.090 5 R CA -0.773 55.334 56.100 0.012 0.000 0.930 5 R CB 1.495 31.792 30.300 -0.005 0.000 1.223 5 R HN 0.284 nan 8.270 nan 0.000 0.441 6 I N 3.274 123.885 120.570 0.068 0.000 2.447 6 I HA 0.344 4.514 4.170 -0.000 0.000 0.287 6 I C -1.128 175.060 176.117 0.117 0.000 1.023 6 I CA -0.912 60.438 61.300 0.083 0.000 1.083 6 I CB 2.252 40.316 38.000 0.107 0.000 1.245 6 I HN 0.563 nan 8.210 nan 0.000 0.434 7 D N 6.729 127.153 120.400 0.040 0.000 2.278 7 D HA 0.502 5.142 4.640 -0.000 0.000 0.245 7 D C -0.554 175.726 176.300 -0.033 0.000 1.052 7 D CA -0.234 53.743 54.000 -0.039 0.000 0.834 7 D CB 2.047 42.806 40.800 -0.069 0.000 1.194 7 D HN 0.115 nan 8.370 nan 0.000 0.481 8 I N 2.757 123.272 120.570 -0.092 0.000 2.354 8 I HA 0.254 4.424 4.170 -0.000 0.000 0.292 8 I C 0.267 176.277 176.117 -0.177 0.000 0.989 8 I CA -0.529 60.771 61.300 -0.000 0.000 1.188 8 I CB 0.700 38.759 38.000 0.098 0.000 1.342 8 I HN 0.319 nan 8.210 nan 0.000 0.457 9 H N 5.148 124.295 119.070 0.127 0.000 2.621 9 H HA 0.534 5.090 4.556 -0.000 0.000 0.360 9 H C -0.491 174.898 175.328 0.101 0.000 1.163 9 H CA -0.860 55.259 56.048 0.118 0.000 1.194 9 H CB 2.943 32.801 29.762 0.160 0.000 1.649 9 H HN 0.457 nan 8.280 nan 0.000 0.532 10 R N 1.183 121.797 120.500 0.189 0.000 2.562 10 R HA 0.435 4.774 4.340 -0.000 0.000 0.298 10 R C -0.971 175.403 176.300 0.123 0.000 0.961 10 R CA -0.291 55.889 56.100 0.134 0.000 0.881 10 R CB 1.959 32.313 30.300 0.091 0.000 1.159 10 R HN 0.718 nan 8.270 nan 0.000 0.450 11 T N 1.032 115.650 114.554 0.105 0.000 2.681 11 T HA 0.302 4.652 4.350 -0.000 0.000 0.296 11 T C -1.875 172.869 174.700 0.074 0.000 1.157 11 T CA -0.593 61.557 62.100 0.082 0.000 1.025 11 T CB 1.609 70.520 68.868 0.071 0.000 1.441 11 T HN 0.702 nan 8.240 nan 0.000 0.504 12 D N 0.855 121.291 120.400 0.060 0.000 2.757 12 D HA 0.537 5.177 4.640 -0.000 0.000 0.249 12 D C -1.110 175.223 176.300 0.055 0.000 1.168 12 D CA -0.429 53.604 54.000 0.055 0.000 0.870 12 D CB 0.892 41.713 40.800 0.036 0.000 1.411 12 D HN 0.417 nan 8.370 nan 0.000 0.525 13 L N 4.893 126.165 121.223 0.081 0.000 2.294 13 L HA 0.537 4.877 4.340 -0.000 0.000 0.283 13 L C -2.239 174.671 176.870 0.067 0.000 1.015 13 L CA -1.977 52.921 54.840 0.097 0.000 0.831 13 L CB 1.469 43.625 42.059 0.161 0.000 1.217 13 L HN 0.243 nan 8.230 nan 0.000 0.420 14 P HA 0.125 nan 4.420 nan 0.000 0.279 14 P C -0.111 177.197 177.300 0.014 0.000 1.239 14 P CA -0.382 62.713 63.100 -0.009 0.000 0.789 14 P CB 1.028 32.732 31.700 0.005 0.000 0.933 15 V N 3.988 123.874 119.914 -0.047 0.000 2.694 15 V HA -0.061 4.059 4.120 -0.000 0.000 0.306 15 V C 1.266 177.399 176.094 0.065 0.000 1.054 15 V CA 0.439 62.757 62.300 0.030 0.000 1.161 15 V CB -0.386 31.432 31.823 -0.008 0.000 0.916 15 V HN 0.508 nan 8.190 nan 0.000 0.490 16 R N 3.423 123.979 120.500 0.093 0.000 2.202 16 R HA 0.546 4.886 4.340 -0.000 0.000 0.334 16 R C 0.428 176.778 176.300 0.084 0.000 1.036 16 R CA 0.813 56.956 56.100 0.071 0.000 0.878 16 R CB 0.339 30.675 30.300 0.060 0.000 1.067 16 R HN 1.120 nan 8.270 nan 0.000 0.457 17 G N 2.227 111.064 108.800 0.062 0.000 2.526 17 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.250 17 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.250 17 G C -0.084 174.857 174.900 0.069 0.000 1.289 17 G CA -0.655 44.482 45.100 0.062 0.000 0.947 17 G HN 0.856 nan 8.290 nan 0.000 0.517 18 G N -1.409 107.430 108.800 0.064 0.000 2.553 18 G HA2 0.619 4.579 3.960 -0.000 0.000 0.278 18 G HA3 0.619 4.579 3.960 -0.000 0.000 0.278 18 G C 0.674 175.613 174.900 0.064 0.000 1.349 18 G CA 0.293 45.429 45.100 0.059 0.000 1.037 18 G HN 1.663 nan 8.290 nan 0.000 0.508 19 V N -0.044 119.885 119.914 0.025 0.000 2.625 19 V HA -0.067 4.053 4.120 -0.000 0.000 0.305 19 V C -0.045 176.071 176.094 0.038 0.000 1.055 19 V CA 0.198 62.459 62.300 -0.065 0.000 1.209 19 V CB -0.407 31.344 31.823 -0.120 0.000 0.877 19 V HN 0.460 nan 8.190 nan 0.000 0.489 20 Y N 6.475 126.767 120.300 -0.012 0.000 2.365 20 Y HA 0.436 4.986 4.550 -0.000 0.000 0.340 20 Y C 0.748 176.771 175.900 0.206 0.000 1.016 20 Y CA -0.262 57.921 58.100 0.139 0.000 1.196 20 Y CB 0.426 39.043 38.460 0.261 0.000 1.167 20 Y HN 0.593 nan 8.280 nan 0.000 0.509 21 R N 6.757 127.175 120.500 -0.136 0.000 2.445 21 R HA 0.585 4.925 4.340 -0.000 0.000 0.308 21 R C -1.203 175.096 176.300 -0.002 0.000 0.961 21 R CA -0.786 55.317 56.100 0.006 0.000 0.862 21 R CB 1.648 31.919 30.300 -0.048 0.000 1.144 21 R HN 0.654 nan 8.270 nan 0.000 0.447 22 L N 0.867 122.221 121.223 0.219 0.000 2.304 22 L HA 0.445 4.785 4.340 -0.000 0.000 0.268 22 L C 0.537 177.480 176.870 0.122 0.000 1.010 22 L CA -1.050 53.912 54.840 0.203 0.000 0.813 22 L CB 1.954 44.251 42.059 0.398 0.000 1.315 22 L HN 0.725 nan 8.230 nan 0.000 0.445 23 S N -0.400 115.348 115.700 0.081 0.000 2.558 23 S HA 0.274 4.744 4.470 -0.000 0.000 0.287 23 S C 0.909 175.541 174.600 0.053 0.000 1.321 23 S CA 0.147 58.369 58.200 0.037 0.000 1.048 23 S CB 0.782 63.980 63.200 -0.003 0.000 0.844 23 S HN 1.147 nan 8.310 nan 0.000 0.512 24 G N 1.040 109.856 108.800 0.025 0.000 2.132 24 G HA2 0.232 4.192 3.960 -0.000 0.000 0.228 24 G HA3 0.232 4.192 3.960 -0.000 0.000 0.228 24 G C 1.091 176.009 174.900 0.030 0.000 1.000 24 G CA 0.376 45.492 45.100 0.026 0.000 0.693 24 G HN 2.458 nan 8.290 nan 0.000 0.515 25 G N -1.255 107.560 108.800 0.025 0.000 2.153 25 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.252 25 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.252 25 G C 0.353 175.251 174.900 -0.005 0.000 0.994 25 G CA 0.940 46.046 45.100 0.010 0.000 0.698 25 G HN 1.034 nan 8.290 nan 0.000 0.521 26 R N 0.541 121.055 120.500 0.023 0.000 2.265 26 R HA 0.523 4.863 4.340 -0.000 0.000 0.314 26 R C 0.069 176.293 176.300 -0.127 0.000 1.053 26 R CA -0.016 56.060 56.100 -0.040 0.000 0.931 26 R CB 0.784 31.174 30.300 0.149 0.000 1.024 26 R HN 0.487 nan 8.270 nan 0.000 0.457 27 E N 2.272 122.242 120.200 -0.383 0.000 2.288 27 E HA 0.327 4.677 4.350 -0.000 0.000 0.268 27 E C -1.407 174.778 176.600 -0.691 0.000 0.885 27 E CA -0.813 55.378 56.400 -0.349 0.000 0.767 27 E CB 2.159 31.732 29.700 -0.213 0.000 1.220 27 E HN 0.382 nan 8.360 nan 0.000 0.427 28 Y N 0.688 120.889 120.300 -0.166 0.000 2.386 28 Y HA 0.275 4.825 4.550 -0.000 0.000 0.334 28 Y C 0.623 176.240 175.900 -0.472 0.000 1.002 28 Y CA -0.595 57.344 58.100 -0.268 0.000 1.068 28 Y CB 1.416 39.760 38.460 -0.194 0.000 1.203 28 Y HN 0.634 nan 8.280 nan 0.000 0.443 29 H N 0.635 119.603 119.070 -0.171 0.000 2.695 29 H HA 0.280 4.836 4.556 -0.000 0.000 0.267 29 H C 0.231 175.380 175.328 -0.299 0.000 0.973 29 H CA 0.824 56.770 56.048 -0.170 0.000 1.223 29 H CB 1.250 30.945 29.762 -0.112 0.000 1.442 29 H HN 0.544 nan 8.280 nan 0.000 0.478 30 S N -0.582 114.896 115.700 -0.369 0.000 2.615 30 S HA 0.488 4.958 4.470 -0.000 0.000 0.268 30 S C -1.916 172.314 174.600 -0.616 0.000 1.146 30 S CA -0.931 56.983 58.200 -0.477 0.000 0.818 30 S CB 1.615 64.724 63.200 -0.152 0.000 1.111 30 S HN 0.107 nan 8.310 nan 0.000 0.465 31 Y N 0.377 120.653 120.300 -0.040 0.000 2.391 31 Y HA 0.543 5.093 4.550 -0.000 0.000 0.341 31 Y C -0.426 175.468 175.900 -0.011 0.000 0.965 31 Y CA -0.832 57.230 58.100 -0.064 0.000 1.067 31 Y CB 1.497 39.873 38.460 -0.139 0.000 1.199 31 Y HN 0.753 nan 8.280 nan 0.000 0.450 32 D N 2.639 123.132 120.400 0.154 0.000 2.339 32 D HA 0.475 5.115 4.640 -0.000 0.000 0.241 32 D C -0.750 175.620 176.300 0.116 0.000 1.183 32 D CA 0.070 54.138 54.000 0.114 0.000 0.859 32 D CB 0.906 41.768 40.800 0.103 0.000 1.067 32 D HN 0.674 nan 8.370 nan 0.000 0.484 33 A N 3.253 126.136 122.820 0.106 0.000 2.325 33 A HA 0.660 4.979 4.320 -0.000 0.000 0.333 33 A C -0.129 177.521 177.584 0.110 0.000 1.155 33 A CA -0.605 51.493 52.037 0.102 0.000 0.814 33 A CB 1.196 20.253 19.000 0.094 0.000 1.206 33 A HN 0.490 nan 8.150 nan 0.000 0.482 34 T N 2.027 116.651 114.554 0.116 0.000 2.792 34 T HA 0.577 4.927 4.350 -0.000 0.000 0.280 34 T C -0.803 173.998 174.700 0.169 0.000 0.990 34 T CA 0.086 62.269 62.100 0.138 0.000 0.960 34 T CB 0.527 69.465 68.868 0.116 0.000 0.939 34 T HN 0.381 nan 8.240 nan 0.000 0.439 35 I N 3.241 123.949 120.570 0.231 0.000 2.436 35 I HA 0.505 4.675 4.170 -0.000 0.000 0.289 35 I C -0.475 175.884 176.117 0.403 0.000 1.010 35 I CA -0.620 60.850 61.300 0.284 0.000 1.098 35 I CB 2.026 40.165 38.000 0.232 0.000 1.266 35 I HN 0.338 nan 8.210 nan 0.000 0.434 36 V N 4.625 124.746 119.914 0.346 0.000 2.715 36 V HA 0.728 4.848 4.120 -0.000 0.000 0.310 36 V C -0.314 175.856 176.094 0.127 0.000 1.054 36 V CA -0.584 61.874 62.300 0.264 0.000 0.928 36 V CB 2.235 34.151 31.823 0.155 0.000 1.007 36 V HN 0.813 nan 8.190 nan 0.000 0.437 37 S N 4.466 120.122 115.700 -0.073 0.000 2.500 37 S HA 0.816 5.286 4.470 -0.000 0.000 0.301 37 S C -1.011 173.419 174.600 -0.282 0.000 1.092 37 S CA -0.679 57.192 58.200 -0.548 0.000 1.030 37 S CB 1.599 64.167 63.200 -1.054 0.000 1.031 37 S HN 0.494 nan 8.310 nan 0.000 0.483 38 I N 1.803 122.193 120.570 -0.299 0.000 2.465 38 I HA 0.448 4.618 4.170 -0.000 0.000 0.291 38 I C -0.302 175.713 176.117 -0.170 0.000 1.014 38 I CA -0.547 60.660 61.300 -0.155 0.000 1.093 38 I CB 2.180 40.128 38.000 -0.087 0.000 1.267 38 I HN 0.706 nan 8.210 nan 0.000 0.431 39 E N 3.639 123.773 120.200 -0.109 0.000 2.195 39 E HA 0.425 4.774 4.350 -0.000 0.000 0.271 39 E C -0.604 175.963 176.600 -0.055 0.000 0.923 39 E CA -0.663 55.686 56.400 -0.085 0.000 0.790 39 E CB 2.366 32.026 29.700 -0.067 0.000 1.155 39 E HN 0.647 nan 8.360 nan 0.000 0.402 40 T N -1.523 113.003 114.554 -0.047 0.000 2.936 40 T HA 0.096 4.446 4.350 -0.000 0.000 0.282 40 T C 0.863 175.546 174.700 -0.028 0.000 1.003 40 T CA -0.801 61.277 62.100 -0.038 0.000 1.005 40 T CB 0.948 69.794 68.868 -0.037 0.000 1.097 40 T HN 0.473 nan 8.240 nan 0.000 0.532 41 D N -0.024 120.361 120.400 -0.026 0.000 2.384 41 D HA -0.108 4.532 4.640 -0.000 0.000 0.222 41 D C 1.484 177.774 176.300 -0.017 0.000 0.976 41 D CA 1.253 55.241 54.000 -0.020 0.000 0.915 41 D CB -0.808 39.980 40.800 -0.021 0.000 0.896 41 D HN 0.743 nan 8.370 nan 0.000 0.523 42 T N -5.074 109.469 114.554 -0.018 0.000 3.129 42 T HA 0.478 4.828 4.350 -0.000 0.000 0.267 42 T C 1.537 176.232 174.700 -0.009 0.000 1.018 42 T CA 0.017 62.109 62.100 -0.014 0.000 0.903 42 T CB 0.199 69.057 68.868 -0.016 0.000 1.067 42 T HN 0.307 nan 8.240 nan 0.000 0.549 43 G N 1.594 110.389 108.800 -0.010 0.000 2.143 43 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.248 43 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.248 43 G C -0.092 174.807 174.900 -0.001 0.000 0.991 43 G CA 0.044 45.142 45.100 -0.003 0.000 0.689 43 G HN 0.626 nan 8.290 nan 0.000 0.522 44 L N 1.062 122.279 121.223 -0.010 0.000 2.326 44 L HA 0.506 4.846 4.340 -0.000 0.000 0.278 44 L C 0.373 177.224 176.870 -0.032 0.000 1.092 44 L CA -0.201 54.633 54.840 -0.008 0.000 0.810 44 L CB 1.445 43.498 42.059 -0.010 0.000 1.153 44 L HN 0.097 nan 8.230 nan 0.000 0.439 45 T N 2.057 116.593 114.554 -0.030 0.000 2.770 45 T HA 0.492 4.842 4.350 -0.000 0.000 0.283 45 T C 0.262 174.881 174.700 -0.136 0.000 0.988 45 T CA -0.520 61.507 62.100 -0.122 0.000 0.957 45 T CB 1.565 70.356 68.868 -0.127 0.000 0.930 45 T HN 0.749 nan 8.240 nan 0.000 0.443 46 G N 1.888 110.561 108.800 -0.211 0.000 2.410 46 G HA2 0.621 4.581 3.960 -0.000 0.000 0.330 46 G HA3 0.621 4.581 3.960 -0.000 0.000 0.330 46 G C -1.573 173.137 174.900 -0.317 0.000 1.142 46 G CA -0.776 44.245 45.100 -0.130 0.000 0.902 46 G HN 0.652 nan 8.290 nan 0.000 0.491 47 W N -0.111 121.224 121.300 0.059 0.000 2.736 47 W HA 0.647 5.307 4.660 -0.000 0.000 0.335 47 W C 0.289 176.850 176.519 0.069 0.000 1.059 47 W CA -0.515 56.865 57.345 0.058 0.000 1.226 47 W CB 2.882 32.363 29.460 0.035 0.000 1.416 47 W HN 0.805 nan 8.180 nan 0.000 0.505 48 G N 1.344 110.338 108.800 0.323 0.000 2.667 48 G HA2 0.577 4.537 3.960 -0.000 0.000 0.298 48 G HA3 0.577 4.537 3.960 -0.000 0.000 0.298 48 G C -2.053 172.981 174.900 0.223 0.000 1.377 48 G CA -0.660 44.578 45.100 0.230 0.000 0.964 48 G HN 0.387 nan 8.290 nan 0.000 0.493 49 E N -0.131 120.170 120.200 0.169 0.000 2.288 49 E HA 0.641 4.991 4.350 -0.000 0.000 0.268 49 E C -1.368 175.302 176.600 0.116 0.000 0.885 49 E CA -0.774 55.712 56.400 0.144 0.000 0.767 49 E CB 2.138 31.908 29.700 0.117 0.000 1.220 49 E HN 0.395 nan 8.360 nan 0.000 0.427 50 S N 2.459 118.225 115.700 0.111 0.000 2.736 50 S HA 0.313 4.783 4.470 -0.000 0.000 0.285 50 S C -1.383 173.268 174.600 0.086 0.000 1.163 50 S CA -0.481 57.777 58.200 0.096 0.000 1.025 50 S CB 1.434 64.696 63.200 0.103 0.000 1.030 50 S HN 0.452 nan 8.310 nan 0.000 0.486 51 T N 5.795 120.389 114.554 0.066 0.000 2.991 51 T HA 0.582 4.932 4.350 -0.000 0.000 0.347 51 T C -2.953 171.780 174.700 0.055 0.000 1.122 51 T CA -1.809 60.326 62.100 0.058 0.000 1.062 51 T CB 0.668 69.564 68.868 0.047 0.000 1.043 51 T HN 0.369 nan 8.240 nan 0.000 0.491 52 P HA 0.110 nan 4.420 nan 0.000 0.266 52 P C -0.693 176.695 177.300 0.146 0.000 1.193 52 P CA -0.284 62.910 63.100 0.156 0.000 0.770 52 P CB 0.187 31.998 31.700 0.186 0.000 0.836 53 F N 3.451 123.389 119.950 -0.019 0.000 2.619 53 F HA 0.321 4.848 4.527 -0.000 0.000 0.350 53 F C 1.453 177.343 175.800 0.150 0.000 1.259 53 F CA 0.667 58.564 58.000 -0.171 0.000 1.204 53 F CB -1.043 37.628 39.000 -0.548 0.000 1.556 53 F HN 0.563 nan 8.300 nan 0.000 0.650 54 G N 3.102 112.003 108.800 0.168 0.000 2.582 54 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.369 54 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.369 54 G C 0.895 175.998 174.900 0.337 0.000 1.370 54 G CA 0.669 45.960 45.100 0.318 0.000 0.955 54 G HN 1.147 nan 8.290 nan 0.000 0.525 55 S N -2.475 113.413 115.700 0.315 0.000 2.666 55 S HA 0.368 4.838 4.470 -0.000 0.000 0.239 55 S C 1.228 175.959 174.600 0.217 0.000 1.031 55 S CA 1.064 59.407 58.200 0.239 0.000 1.015 55 S CB 0.514 63.802 63.200 0.148 0.000 0.981 55 S HN 1.809 nan 8.310 nan 0.000 0.547 56 T N -2.390 112.349 114.554 0.309 0.000 3.170 56 T HA 0.298 4.648 4.350 -0.000 0.000 0.288 56 T C 0.696 175.608 174.700 0.354 0.000 0.992 56 T CA -0.302 61.965 62.100 0.278 0.000 0.909 56 T CB -0.359 68.663 68.868 0.256 0.000 1.133 56 T HN 0.322 nan 8.240 nan 0.000 0.530 57 Y N 2.879 123.338 120.300 0.265 0.000 2.284 57 Y HA 0.543 5.093 4.550 -0.000 0.000 0.293 57 Y C 0.405 176.379 175.900 0.122 0.000 1.140 57 Y CA -0.319 57.910 58.100 0.215 0.000 1.153 57 Y CB 0.360 38.965 38.460 0.242 0.000 1.114 57 Y HN 0.405 nan 8.280 nan 0.000 0.521 58 I N -2.191 118.352 120.570 -0.045 0.000 3.466 58 I HA 0.723 4.893 4.170 -0.000 0.000 0.311 58 I C -0.222 175.915 176.117 0.035 0.000 1.155 58 I CA -1.531 59.695 61.300 -0.123 0.000 0.959 58 I CB 1.559 39.451 38.000 -0.181 0.000 1.332 58 I HN -0.086 nan 8.210 nan 0.000 0.483 59 A N 1.704 124.532 122.820 0.014 0.000 3.030 59 A HA 0.712 5.032 4.320 -0.000 0.000 0.273 59 A C 0.182 177.804 177.584 0.063 0.000 1.841 59 A CA 0.388 52.447 52.037 0.037 0.000 1.479 59 A CB -1.713 17.290 19.000 0.004 0.000 1.048 59 A HN 1.085 nan 8.150 nan 0.000 0.612 60 A N 1.606 124.509 122.820 0.139 0.000 2.589 60 A HA 0.782 5.102 4.320 -0.000 0.000 0.296 60 A C -0.759 176.998 177.584 0.289 0.000 1.062 60 A CA -0.432 51.713 52.037 0.179 0.000 0.686 60 A CB 0.901 19.986 19.000 0.142 0.000 1.282 60 A HN 1.395 nan 8.150 nan 0.000 0.404 61 H N -1.730 117.405 119.070 0.109 0.000 3.016 61 H HA 0.767 5.323 4.556 -0.000 0.000 0.362 61 H C 0.610 176.006 175.328 0.113 0.000 1.233 61 H CA -0.360 55.759 56.048 0.118 0.000 1.124 61 H CB 1.679 31.504 29.762 0.105 0.000 1.850 61 H HN 0.839 nan 8.280 nan 0.000 0.549 62 A N 1.673 124.525 122.820 0.054 0.000 1.933 62 A HA -0.041 4.279 4.320 -0.000 0.000 0.218 62 A C 2.328 179.841 177.584 -0.119 0.000 1.175 62 A CA 1.726 53.761 52.037 -0.003 0.000 0.628 62 A CB -1.516 17.527 19.000 0.071 0.000 0.814 62 A HN 0.947 nan 8.150 nan 0.000 0.444 63 G N -0.560 108.127 108.800 -0.189 0.000 2.442 63 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.219 63 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.219 63 G C 1.470 176.146 174.900 -0.373 0.000 1.141 63 G CA 1.304 46.287 45.100 -0.195 0.000 0.763 63 G HN 0.712 nan 8.290 nan 0.000 0.554 64 G N -0.002 108.247 108.800 -0.919 0.000 2.403 64 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.216 64 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.216 64 G C 1.834 176.674 174.900 -0.100 0.000 1.154 64 G CA 1.612 46.464 45.100 -0.412 0.000 0.784 64 G HN 0.378 nan 8.290 nan 0.000 0.538 65 T N 0.850 115.344 114.554 -0.100 0.000 2.708 65 T HA -0.096 4.253 4.350 -0.000 0.000 0.266 65 T C 2.467 177.176 174.700 0.014 0.000 1.037 65 T CA 1.152 63.258 62.100 0.011 0.000 1.146 65 T CB -0.139 68.747 68.868 0.031 0.000 0.865 65 T HN 0.240 nan 8.240 nan 0.000 0.435 66 R N 0.866 121.365 120.500 -0.002 0.000 2.092 66 R HA 0.123 4.463 4.340 -0.000 0.000 0.231 66 R C 2.839 179.158 176.300 0.032 0.000 1.119 66 R CA 1.104 57.223 56.100 0.032 0.000 0.970 66 R CB -0.417 29.906 30.300 0.038 0.000 0.864 66 R HN 0.368 nan 8.270 nan 0.000 0.440 67 A N 1.211 124.035 122.820 0.007 0.000 1.898 67 A HA -0.076 4.244 4.320 -0.000 0.000 0.216 67 A C 2.340 179.911 177.584 -0.022 0.000 1.181 67 A CA 1.577 53.621 52.037 0.011 0.000 0.620 67 A CB -0.545 18.466 19.000 0.018 0.000 0.819 67 A HN 0.378 nan 8.150 nan 0.000 0.442 68 A N -0.336 122.461 122.820 -0.039 0.000 1.930 68 A HA 0.005 4.325 4.320 -0.000 0.000 0.217 68 A C 2.085 179.607 177.584 -0.102 0.000 1.175 68 A CA 1.369 53.336 52.037 -0.117 0.000 0.627 68 A CB -0.549 18.401 19.000 -0.083 0.000 0.815 68 A HN 0.464 nan 8.150 nan 0.000 0.443 69 L N -0.374 120.818 121.223 -0.052 0.000 2.275 69 L HA -0.138 4.202 4.340 -0.000 0.000 0.215 69 L C 2.371 179.133 176.870 -0.179 0.000 1.119 69 L CA 0.743 55.530 54.840 -0.088 0.000 0.790 69 L CB -0.425 41.633 42.059 -0.002 0.000 0.919 69 L HN 0.359 nan 8.230 nan 0.000 0.443 70 E N 0.295 120.472 120.200 -0.038 0.000 2.160 70 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 70 E C 2.211 178.732 176.600 -0.133 0.000 0.991 70 E CA 1.261 57.669 56.400 0.012 0.000 0.810 70 E CB -0.074 29.681 29.700 0.091 0.000 0.742 70 E HN 0.555 nan 8.360 nan 0.000 0.466 71 L N -0.277 120.855 121.223 -0.152 0.000 2.168 71 L HA 0.003 4.343 4.340 -0.000 0.000 0.203 71 L C 2.549 179.294 176.870 -0.208 0.000 1.078 71 L CA 0.443 55.187 54.840 -0.159 0.000 0.780 71 L CB -0.353 41.619 42.059 -0.145 0.000 0.939 71 L HN 0.071 nan 8.230 nan 0.000 0.451 72 L N -0.047 121.040 121.223 -0.227 0.000 2.068 72 L HA -0.049 4.291 4.340 -0.000 0.000 0.204 72 L C 2.929 179.638 176.870 -0.269 0.000 1.076 72 L CA 0.948 55.660 54.840 -0.213 0.000 0.753 72 L CB -0.689 41.271 42.059 -0.165 0.000 0.910 72 L HN 0.180 nan 8.230 nan 0.000 0.439 73 A N 0.952 123.520 122.820 -0.421 0.000 1.851 73 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 73 A C -0.069 177.230 177.584 -0.476 0.000 1.195 73 A CA 1.814 53.537 52.037 -0.523 0.000 0.622 73 A CB -1.970 16.520 19.000 -0.851 0.000 0.831 73 A HN 0.261 nan 8.150 nan 0.000 0.444 74 P HA -0.135 nan 4.420 nan 0.000 0.217 74 P C 1.484 178.693 177.300 -0.151 0.000 1.148 74 P CA 1.909 64.860 63.100 -0.248 0.000 0.828 74 P CB -0.165 31.440 31.700 -0.158 0.000 0.783 75 A N -0.299 122.420 122.820 -0.168 0.000 2.066 75 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 75 A C 1.963 179.491 177.584 -0.093 0.000 1.157 75 A CA 1.229 53.197 52.037 -0.114 0.000 0.670 75 A CB -1.320 17.608 19.000 -0.119 0.000 0.804 75 A HN 0.392 nan 8.150 nan 0.000 0.453 76 I N -3.543 116.966 120.570 -0.102 0.000 3.956 76 I HA 0.320 4.490 4.170 -0.000 0.000 0.333 76 I C -0.032 176.049 176.117 -0.060 0.000 1.302 76 I CA -0.421 60.835 61.300 -0.073 0.000 1.122 76 I CB -0.055 37.908 38.000 -0.062 0.000 1.013 76 I HN -0.052 nan 8.210 nan 0.000 0.405 77 L N 3.467 124.653 121.223 -0.061 0.000 2.578 77 L HA 0.129 4.469 4.340 -0.000 0.000 0.279 77 L C 1.482 178.333 176.870 -0.033 0.000 1.227 77 L CA 1.373 56.191 54.840 -0.037 0.000 0.900 77 L CB 0.071 42.119 42.059 -0.019 0.000 1.144 77 L HN 0.650 nan 8.230 nan 0.000 0.496 78 G N 2.641 111.423 108.800 -0.030 0.000 2.199 78 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.254 78 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.254 78 G C 0.269 175.146 174.900 -0.038 0.000 0.982 78 G CA -0.098 44.984 45.100 -0.030 0.000 0.632 78 G HN 0.472 nan 8.290 nan 0.000 0.529 79 M N 0.911 120.485 119.600 -0.044 0.000 2.255 79 M HA 0.321 4.801 4.480 -0.000 0.000 0.336 79 M C 0.099 176.359 176.300 -0.067 0.000 1.135 79 M CA -0.522 54.746 55.300 -0.053 0.000 1.145 79 M CB 0.633 33.202 32.600 -0.052 0.000 1.473 79 M HN 0.129 nan 8.290 nan 0.000 0.462 80 D N 3.788 124.139 120.400 -0.082 0.000 2.346 80 D HA 0.103 4.743 4.640 -0.000 0.000 0.260 80 D C -1.648 174.558 176.300 -0.157 0.000 1.252 80 D CA -1.793 52.142 54.000 -0.109 0.000 0.895 80 D CB 0.942 41.675 40.800 -0.111 0.000 1.097 80 D HN 0.251 nan 8.370 nan 0.000 0.489 81 P HA -0.060 nan 4.420 nan 0.000 0.230 81 P C 0.827 177.896 177.300 -0.386 0.000 1.158 81 P CA 0.530 63.522 63.100 -0.182 0.000 0.769 81 P CB 0.379 32.015 31.700 -0.106 0.000 0.807 82 R N -0.349 119.890 120.500 -0.435 0.000 2.240 82 R HA 0.077 4.417 4.340 -0.000 0.000 0.203 82 R C 1.239 176.985 176.300 -0.923 0.000 1.011 82 R CA 0.437 56.127 56.100 -0.684 0.000 1.007 82 R CB -0.196 29.896 30.300 -0.347 0.000 0.911 82 R HN 0.347 nan 8.270 nan 0.000 0.468 83 Q N 0.697 120.155 119.800 -0.570 0.000 3.027 83 Q HA 0.047 4.387 4.340 -0.000 0.000 0.260 83 Q C -0.113 175.705 176.000 -0.304 0.000 1.379 83 Q CA -0.093 55.489 55.803 -0.368 0.000 1.038 83 Q CB 0.359 28.987 28.738 -0.183 0.000 1.578 83 Q HN 0.486 nan 8.270 nan 0.000 0.571 84 H N -0.015 118.962 119.070 -0.155 0.000 2.422 84 H HA -0.153 4.403 4.556 -0.000 0.000 0.298 84 H C 1.019 176.413 175.328 0.111 0.000 1.098 84 H CA 1.252 57.263 56.048 -0.062 0.000 1.315 84 H CB 0.418 30.088 29.762 -0.152 0.000 1.382 84 H HN 0.418 nan 8.280 nan 0.000 0.523 85 D N -0.065 120.438 120.400 0.172 0.000 2.162 85 D HA -0.059 4.581 4.640 -0.000 0.000 0.203 85 D C 2.128 178.541 176.300 0.190 0.000 0.967 85 D CA 0.595 54.707 54.000 0.188 0.000 0.840 85 D CB 0.091 40.960 40.800 0.116 0.000 0.972 85 D HN 0.220 nan 8.370 nan 0.000 0.482 86 R N 0.415 120.972 120.500 0.095 0.000 2.090 86 R HA 0.059 4.399 4.340 -0.000 0.000 0.228 86 R C 2.494 178.835 176.300 0.068 0.000 1.110 86 R CA 0.257 56.395 56.100 0.062 0.000 0.973 86 R CB -0.721 29.583 30.300 0.007 0.000 0.869 86 R HN 0.312 nan 8.270 nan 0.000 0.440 87 I N -0.090 120.526 120.570 0.076 0.000 2.179 87 I HA -0.284 3.886 4.170 -0.000 0.000 0.242 87 I C 2.515 178.719 176.117 0.145 0.000 1.088 87 I CA 1.178 62.528 61.300 0.083 0.000 1.357 87 I CB -0.347 37.702 38.000 0.083 0.000 1.051 87 I HN 0.279 nan 8.210 nan 0.000 0.409 88 W N 2.393 123.724 121.300 0.051 0.000 2.335 88 W HA -0.263 4.397 4.660 -0.000 0.000 0.311 88 W C 1.981 178.523 176.519 0.038 0.000 1.213 88 W CA 1.894 59.277 57.345 0.062 0.000 1.274 88 W CB -0.282 29.233 29.460 0.091 0.000 1.148 88 W HN 0.231 nan 8.180 nan 0.000 0.498 89 D N -0.054 120.436 120.400 0.150 0.000 2.178 89 D HA -0.195 4.445 4.640 -0.000 0.000 0.201 89 D C 2.022 178.291 176.300 -0.052 0.000 0.980 89 D CA 1.546 55.567 54.000 0.036 0.000 0.842 89 D CB -0.398 40.450 40.800 0.079 0.000 0.948 89 D HN 0.145 nan 8.370 nan 0.000 0.472 90 R N 0.403 120.875 120.500 -0.046 0.000 2.073 90 R HA 0.060 4.400 4.340 -0.000 0.000 0.229 90 R C 2.183 178.411 176.300 -0.120 0.000 1.120 90 R CA 0.931 56.991 56.100 -0.067 0.000 0.967 90 R CB -0.354 29.917 30.300 -0.047 0.000 0.862 90 R HN 0.093 nan 8.270 nan 0.000 0.436 91 M N -0.016 119.480 119.600 -0.172 0.000 2.117 91 M HA -0.134 4.346 4.480 -0.000 0.000 0.262 91 M C 2.260 178.391 176.300 -0.281 0.000 1.065 91 M CA 1.873 57.027 55.300 -0.243 0.000 1.114 91 M CB -0.286 32.125 32.600 -0.315 0.000 1.361 91 M HN 0.130 nan 8.290 nan 0.000 0.408 92 R N 0.815 121.111 120.500 -0.341 0.000 2.081 92 R HA -0.161 4.179 4.340 -0.000 0.000 0.235 92 R C 1.409 177.626 176.300 -0.140 0.000 1.131 92 R CA 1.749 57.694 56.100 -0.259 0.000 0.960 92 R CB -0.576 29.587 30.300 -0.228 0.000 0.856 92 R HN 0.555 nan 8.270 nan 0.000 0.436 93 D N -1.205 119.129 120.400 -0.109 0.000 2.340 93 D HA -0.026 4.614 4.640 -0.000 0.000 0.220 93 D C 0.991 177.245 176.300 -0.077 0.000 1.039 93 D CA 0.464 54.421 54.000 -0.073 0.000 0.866 93 D CB 0.084 40.855 40.800 -0.048 0.000 0.913 93 D HN -0.044 nan 8.370 nan 0.000 0.523 94 T N -0.191 114.302 114.554 -0.102 0.000 2.894 94 T HA 0.134 4.484 4.350 -0.000 0.000 0.258 94 T C 0.242 174.877 174.700 -0.109 0.000 1.043 94 T CA 0.359 62.397 62.100 -0.103 0.000 1.141 94 T CB 0.122 68.917 68.868 -0.121 0.000 0.873 94 T HN 0.103 nan 8.240 nan 0.000 0.449 95 L N 0.766 121.916 121.223 -0.122 0.000 2.710 95 L HA 0.457 4.796 4.340 -0.000 0.000 0.262 95 L C -1.042 175.785 176.870 -0.072 0.000 0.940 95 L CA -0.731 54.037 54.840 -0.120 0.000 0.944 95 L CB 1.535 43.474 42.059 -0.199 0.000 1.348 95 L HN -0.211 nan 8.230 nan 0.000 0.425 96 K N 3.329 123.723 120.400 -0.011 0.000 2.382 96 K HA 0.571 4.891 4.320 -0.000 0.000 0.275 96 K C 0.948 177.636 176.600 0.146 0.000 1.009 96 K CA 1.306 57.613 56.287 0.034 0.000 0.970 96 K CB 0.465 32.987 32.500 0.038 0.000 0.934 96 K HN 1.013 nan 8.250 nan 0.000 0.479 97 G N 2.624 111.475 108.800 0.086 0.000 2.574 97 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.286 97 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.286 97 G C -0.497 174.498 174.900 0.158 0.000 1.212 97 G CA 0.440 45.592 45.100 0.087 0.000 0.979 97 G HN 1.056 nan 8.290 nan 0.000 0.557 98 H N -0.825 118.250 119.070 0.009 0.000 2.626 98 H HA -0.149 4.407 4.556 -0.000 0.000 0.317 98 H C 1.723 177.061 175.328 0.016 0.000 1.140 98 H CA 1.268 57.323 56.048 0.012 0.000 1.134 98 H CB -1.111 28.644 29.762 -0.011 0.000 1.486 98 H HN 0.646 nan 8.280 nan 0.000 0.417 99 R N 0.585 121.146 120.500 0.103 0.000 2.152 99 R HA -0.128 4.212 4.340 -0.000 0.000 0.232 99 R C 1.890 178.278 176.300 0.147 0.000 1.117 99 R CA 1.454 57.639 56.100 0.143 0.000 0.981 99 R CB 0.013 30.427 30.300 0.189 0.000 0.870 99 R HN 0.655 nan 8.270 nan 0.000 0.451 100 D N 0.551 121.024 120.400 0.122 0.000 2.123 100 D HA -0.205 4.435 4.640 -0.000 0.000 0.196 100 D C 1.637 178.005 176.300 0.113 0.000 0.992 100 D CA 1.594 55.664 54.000 0.118 0.000 0.833 100 D CB -0.359 40.506 40.800 0.107 0.000 0.954 100 D HN 0.235 nan 8.370 nan 0.000 0.455 101 A N 1.056 123.941 122.820 0.109 0.000 1.897 101 A HA -0.110 4.210 4.320 -0.000 0.000 0.215 101 A C 2.392 180.018 177.584 0.071 0.000 1.181 101 A CA 1.131 53.217 52.037 0.081 0.000 0.620 101 A CB -0.509 18.529 19.000 0.062 0.000 0.821 101 A HN 0.125 nan 8.150 nan 0.000 0.443 102 R N -0.318 120.224 120.500 0.070 0.000 2.105 102 R HA -0.120 4.220 4.340 -0.000 0.000 0.239 102 R C 2.430 178.843 176.300 0.188 0.000 1.135 102 R CA 1.190 57.339 56.100 0.082 0.000 0.967 102 R CB -0.505 29.804 30.300 0.014 0.000 0.861 102 R HN 0.513 nan 8.270 nan 0.000 0.442 103 A N 1.382 124.316 122.820 0.191 0.000 1.908 103 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 103 A C 2.389 180.068 177.584 0.159 0.000 1.181 103 A CA 1.770 53.919 52.037 0.187 0.000 0.627 103 A CB -0.598 18.490 19.000 0.147 0.000 0.818 103 A HN 0.405 nan 8.150 nan 0.000 0.445 104 A N -0.410 122.492 122.820 0.138 0.000 1.930 104 A HA 0.045 4.365 4.320 -0.000 0.000 0.217 104 A C 2.158 179.822 177.584 0.135 0.000 1.175 104 A CA 1.380 53.499 52.037 0.137 0.000 0.627 104 A CB -0.522 18.557 19.000 0.132 0.000 0.815 104 A HN 0.472 nan 8.150 nan 0.000 0.443 105 L N -0.828 120.467 121.223 0.119 0.000 2.056 105 L HA -0.162 4.178 4.340 -0.000 0.000 0.207 105 L C 2.378 179.344 176.870 0.160 0.000 1.078 105 L CA 1.806 56.709 54.840 0.105 0.000 0.749 105 L CB -0.651 41.445 42.059 0.062 0.000 0.901 105 L HN 0.461 nan 8.230 nan 0.000 0.433 106 D N 0.539 121.073 120.400 0.223 0.000 2.117 106 D HA -0.190 4.450 4.640 -0.000 0.000 0.197 106 D C 2.176 178.686 176.300 0.351 0.000 0.987 106 D CA 1.240 55.436 54.000 0.327 0.000 0.829 106 D CB 0.050 41.088 40.800 0.398 0.000 0.961 106 D HN 0.227 nan 8.370 nan 0.000 0.460 107 I N 0.473 121.191 120.570 0.245 0.000 2.226 107 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 107 I C 2.486 178.739 176.117 0.225 0.000 1.100 107 I CA 1.051 62.479 61.300 0.213 0.000 1.374 107 I CB -0.330 37.755 38.000 0.140 0.000 1.057 107 I HN 0.076 nan 8.210 nan 0.000 0.413 108 A N -0.144 122.783 122.820 0.178 0.000 1.933 108 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 108 A C 2.442 180.093 177.584 0.111 0.000 1.175 108 A CA 1.842 53.952 52.037 0.121 0.000 0.628 108 A CB -1.223 17.808 19.000 0.052 0.000 0.814 108 A HN 0.548 nan 8.150 nan 0.000 0.444 109 C N -2.852 116.530 119.300 0.136 0.000 2.429 109 C HA -0.143 4.317 4.460 -0.000 0.000 0.277 109 C C 2.382 177.450 174.990 0.129 0.000 1.262 109 C CA 0.557 59.637 59.018 0.103 0.000 1.733 109 C CB -1.753 26.058 27.740 0.117 0.000 2.010 109 C HN 0.830 nan 8.230 nan 0.000 0.483 110 W N 1.113 122.470 121.300 0.096 0.000 2.358 110 W HA -0.115 4.545 4.660 -0.000 0.000 0.303 110 W C 2.301 178.824 176.519 0.006 0.000 1.208 110 W CA 1.752 59.092 57.345 -0.008 0.000 1.274 110 W CB -0.609 28.748 29.460 -0.172 0.000 1.138 110 W HN 0.333 nan 8.180 nan 0.000 0.515 111 D N 0.321 120.853 120.400 0.220 0.000 2.092 111 D HA -0.202 4.437 4.640 -0.000 0.000 0.193 111 D C 1.923 178.276 176.300 0.088 0.000 0.994 111 D CA 1.803 55.882 54.000 0.131 0.000 0.828 111 D CB -0.473 40.412 40.800 0.142 0.000 0.963 111 D HN 0.104 nan 8.370 nan 0.000 0.450 112 I N 0.733 121.342 120.570 0.065 0.000 2.091 112 I HA -0.329 3.841 4.170 -0.000 0.000 0.239 112 I C 2.605 178.731 176.117 0.014 0.000 1.061 112 I CA 1.428 62.742 61.300 0.023 0.000 1.317 112 I CB -0.466 37.530 38.000 -0.008 0.000 1.031 112 I HN 0.029 nan 8.210 nan 0.000 0.401 113 A N 0.678 123.506 122.820 0.013 0.000 1.892 113 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 113 A C 2.522 180.118 177.584 0.021 0.000 1.188 113 A CA 2.350 54.378 52.037 -0.015 0.000 0.631 113 A CB -1.043 17.934 19.000 -0.038 0.000 0.822 113 A HN 0.489 nan 8.150 nan 0.000 0.447 114 A N -1.169 121.689 122.820 0.062 0.000 1.902 114 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 114 A C 2.134 179.735 177.584 0.027 0.000 1.181 114 A CA 1.671 53.741 52.037 0.054 0.000 0.623 114 A CB -0.559 18.470 19.000 0.049 0.000 0.818 114 A HN 0.659 nan 8.150 nan 0.000 0.443 115 Q N -0.693 119.123 119.800 0.027 0.000 2.084 115 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 115 Q C 2.454 178.463 176.000 0.014 0.000 0.978 115 Q CA 1.383 57.200 55.803 0.024 0.000 0.844 115 Q CB -0.396 28.361 28.738 0.032 0.000 0.898 115 Q HN 0.692 nan 8.270 nan 0.000 0.426 116 A N 1.026 123.849 122.820 0.005 0.000 1.883 116 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 116 A C 2.211 179.793 177.584 -0.002 0.000 1.186 116 A CA 1.771 53.805 52.037 -0.005 0.000 0.624 116 A CB -0.790 18.197 19.000 -0.022 0.000 0.822 116 A HN 0.415 nan 8.150 nan 0.000 0.444 117 A N -1.921 120.901 122.820 0.003 0.000 2.167 117 A HA 0.380 4.700 4.320 -0.000 0.000 0.214 117 A C 1.869 179.460 177.584 0.011 0.000 1.151 117 A CA 1.316 53.357 52.037 0.007 0.000 0.735 117 A CB -1.036 17.972 19.000 0.014 0.000 0.802 117 A HN 2.022 nan 8.150 nan 0.000 0.467 118 G N -1.383 107.425 108.800 0.013 0.000 2.176 118 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.252 118 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.252 118 G C -0.101 174.810 174.900 0.017 0.000 1.024 118 G CA 0.542 45.651 45.100 0.015 0.000 0.755 118 G HN 0.497 nan 8.290 nan 0.000 0.507 119 L N 0.516 121.750 121.223 0.018 0.000 2.354 119 L HA 0.572 4.912 4.340 -0.000 0.000 0.269 119 L C -1.948 174.925 176.870 0.005 0.000 1.005 119 L CA -2.721 52.131 54.840 0.020 0.000 0.819 119 L CB 2.462 44.537 42.059 0.027 0.000 1.311 119 L HN -0.123 nan 8.230 nan 0.000 0.423 120 P HA -0.002 nan 4.420 nan 0.000 0.271 120 P C 0.509 177.746 177.300 -0.105 0.000 1.218 120 P CA -0.412 62.672 63.100 -0.028 0.000 0.780 120 P CB 1.192 32.970 31.700 0.129 0.000 0.901 121 L N 4.270 125.250 121.223 -0.405 0.000 2.079 121 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 121 L C 2.449 179.270 176.870 -0.081 0.000 1.081 121 L CA 2.039 56.708 54.840 -0.286 0.000 0.752 121 L CB -1.408 40.363 42.059 -0.480 0.000 0.896 121 L HN 0.579 nan 8.230 nan 0.000 0.433 122 C N -1.855 117.520 119.300 0.126 0.000 2.411 122 C HA -0.111 4.349 4.460 -0.000 0.000 0.279 122 C C 1.969 176.987 174.990 0.047 0.000 1.288 122 C CA 0.640 59.731 59.018 0.122 0.000 1.764 122 C CB -1.519 26.321 27.740 0.167 0.000 1.974 122 C HN 0.547 nan 8.230 nan 0.000 0.498 123 D N 0.412 120.843 120.400 0.051 0.000 2.340 123 D HA 0.096 4.736 4.640 -0.000 0.000 0.220 123 D C 1.900 178.228 176.300 0.047 0.000 1.039 123 D CA 0.608 54.630 54.000 0.037 0.000 0.866 123 D CB -0.073 40.748 40.800 0.035 0.000 0.913 123 D HN 0.556 nan 8.370 nan 0.000 0.523 124 M N -0.330 119.308 119.600 0.062 0.000 2.382 124 M HA 0.044 4.523 4.480 -0.000 0.000 0.247 124 M C 0.963 177.347 176.300 0.140 0.000 1.104 124 M CA 0.660 56.038 55.300 0.129 0.000 1.030 124 M CB 0.170 32.893 32.600 0.206 0.000 1.424 124 M HN -0.076 nan 8.290 nan 0.000 0.486 125 T N -2.947 111.623 114.554 0.027 0.000 3.293 125 T HA 0.577 4.927 4.350 -0.000 0.000 0.276 125 T C 1.053 175.728 174.700 -0.043 0.000 1.003 125 T CA 0.397 62.458 62.100 -0.064 0.000 0.916 125 T CB 0.336 69.079 68.868 -0.210 0.000 1.134 125 T HN 0.496 nan 8.240 nan 0.000 0.530 126 G N -0.128 108.671 108.800 -0.002 0.000 2.481 126 G HA2 0.349 4.309 3.960 -0.000 0.000 0.200 126 G HA3 0.349 4.309 3.960 -0.000 0.000 0.200 126 G C 0.559 175.458 174.900 -0.002 0.000 1.012 126 G CA -0.101 44.995 45.100 -0.007 0.000 0.676 126 G HN 1.918 nan 8.290 nan 0.000 0.488 127 G N -0.549 108.250 108.800 -0.001 0.000 2.697 127 G HA2 0.419 4.379 3.960 -0.000 0.000 0.684 127 G HA3 0.419 4.379 3.960 -0.000 0.000 0.684 127 G C -0.420 174.475 174.900 -0.008 0.000 1.274 127 G CA 0.427 45.527 45.100 0.001 0.000 0.806 127 G HN 1.069 nan 8.290 nan 0.000 0.644 128 R N 0.860 121.357 120.500 -0.004 0.000 2.522 128 R HA 0.395 4.735 4.340 -0.000 0.000 0.284 128 R C 0.281 176.566 176.300 -0.026 0.000 1.032 128 R CA -0.322 55.768 56.100 -0.016 0.000 1.049 128 R CB 0.447 30.739 30.300 -0.013 0.000 0.956 128 R HN 0.450 nan 8.270 nan 0.000 0.422 129 V N 4.446 124.338 119.914 -0.037 0.000 2.546 129 V HA 0.291 4.411 4.120 -0.000 0.000 0.284 129 V C 0.567 176.637 176.094 -0.041 0.000 1.050 129 V CA -0.425 61.852 62.300 -0.038 0.000 0.981 129 V CB 1.209 33.005 31.823 -0.046 0.000 0.990 129 V HN 0.986 nan 8.190 nan 0.000 0.474 130 A N 3.976 126.776 122.820 -0.034 0.000 2.445 130 A HA 0.669 4.989 4.320 -0.000 0.000 0.242 130 A C 0.832 178.392 177.584 -0.040 0.000 1.075 130 A CA 0.630 52.647 52.037 -0.034 0.000 0.777 130 A CB -0.284 18.700 19.000 -0.026 0.000 1.013 130 A HN 2.210 nan 8.150 nan 0.000 0.493 131 G N 1.499 110.275 108.800 -0.041 0.000 2.730 131 G HA2 0.048 4.008 3.960 -0.000 0.000 0.686 131 G HA3 0.048 4.008 3.960 -0.000 0.000 0.686 131 G C -3.114 171.751 174.900 -0.058 0.000 1.343 131 G CA -0.530 44.543 45.100 -0.045 0.000 0.826 131 G HN 0.753 nan 8.290 nan 0.000 0.582 132 P HA 0.400 nan 4.420 nan 0.000 0.271 132 P C 0.284 177.534 177.300 -0.083 0.000 1.218 132 P CA -0.529 62.527 63.100 -0.074 0.000 0.780 132 P CB 0.995 32.656 31.700 -0.066 0.000 0.901 133 V N 5.724 125.579 119.914 -0.098 0.000 2.555 133 V HA 0.170 4.290 4.120 -0.000 0.000 0.286 133 V C -1.884 174.146 176.094 -0.106 0.000 1.044 133 V CA -1.409 60.827 62.300 -0.106 0.000 1.026 133 V CB 0.433 32.185 31.823 -0.119 0.000 0.981 133 V HN 0.577 nan 8.190 nan 0.000 0.480 134 P HA 0.232 nan 4.420 nan 0.000 0.271 134 P C -0.661 176.561 177.300 -0.131 0.000 1.218 134 P CA -0.000 63.028 63.100 -0.120 0.000 0.780 134 P CB 0.687 32.321 31.700 -0.112 0.000 0.901 135 V N 0.947 120.750 119.914 -0.184 0.000 2.769 135 V HA 0.649 4.769 4.120 -0.000 0.000 0.312 135 V C -0.261 175.802 176.094 -0.052 0.000 1.058 135 V CA -1.049 61.138 62.300 -0.190 0.000 0.952 135 V CB 1.907 33.483 31.823 -0.412 0.000 1.019 135 V HN 0.471 nan 8.190 nan 0.000 0.445 136 I N 2.741 123.377 120.570 0.109 0.000 2.530 136 I HA 0.701 4.871 4.170 -0.000 0.000 0.297 136 I C 0.472 176.764 176.117 0.291 0.000 1.011 136 I CA -0.198 61.202 61.300 0.167 0.000 1.107 136 I CB 2.225 40.279 38.000 0.091 0.000 1.285 136 I HN 1.093 nan 8.210 nan 0.000 0.436 137 S N 4.202 119.911 115.700 0.016 0.000 2.693 137 S HA 0.495 4.965 4.470 -0.000 0.000 0.276 137 S C -0.267 174.205 174.600 -0.212 0.000 1.192 137 S CA -0.574 57.404 58.200 -0.370 0.000 0.994 137 S CB 1.632 64.254 63.200 -0.964 0.000 1.012 137 S HN 0.610 nan 8.310 nan 0.000 0.550 138 S N 1.072 116.635 115.700 -0.228 0.000 2.718 138 S HA 0.463 4.933 4.470 -0.000 0.000 0.294 138 S C -0.942 173.672 174.600 0.024 0.000 1.157 138 S CA -0.831 57.348 58.200 -0.035 0.000 1.121 138 S CB -0.336 62.888 63.200 0.039 0.000 1.015 138 S HN 0.592 nan 8.310 nan 0.000 0.479 139 I N 4.787 125.333 120.570 -0.040 0.000 2.310 139 I HA 0.309 4.479 4.170 -0.000 0.000 0.287 139 I C 1.341 177.375 176.117 -0.138 0.000 1.073 139 I CA -0.398 60.859 61.300 -0.072 0.000 1.216 139 I CB 0.020 37.970 38.000 -0.083 0.000 1.415 139 I HN 0.669 nan 8.210 nan 0.000 0.480 140 G N 4.205 112.839 108.800 -0.278 0.000 2.630 140 G HA2 0.290 4.250 3.960 -0.000 0.000 0.236 140 G HA3 0.290 4.250 3.960 -0.000 0.000 0.236 140 G C 0.593 175.309 174.900 -0.307 0.000 1.248 140 G CA -0.271 44.447 45.100 -0.638 0.000 0.844 140 G HN 0.720 nan 8.290 nan 0.000 0.588 141 G N -0.350 108.287 108.800 -0.271 0.000 2.491 141 G HA2 0.457 4.417 3.960 -0.000 0.000 0.242 141 G HA3 0.457 4.417 3.960 -0.000 0.000 0.242 141 G C -0.354 174.486 174.900 -0.099 0.000 1.266 141 G CA 0.173 45.192 45.100 -0.135 0.000 0.844 141 G HN 0.689 nan 8.290 nan 0.000 0.571 142 D N -1.456 118.906 120.400 -0.064 0.000 3.010 142 D HA 0.214 4.854 4.640 -0.000 0.000 0.353 142 D C 0.342 176.623 176.300 -0.032 0.000 1.415 142 D CA 0.003 53.977 54.000 -0.043 0.000 0.864 142 D CB 0.496 41.272 40.800 -0.040 0.000 1.445 142 D HN 0.621 nan 8.370 nan 0.000 0.516 143 T N -0.695 113.844 114.554 -0.025 0.000 2.900 143 T HA 0.280 4.630 4.350 -0.000 0.000 0.307 143 T C -1.797 172.888 174.700 -0.025 0.000 1.065 143 T CA -0.658 61.429 62.100 -0.022 0.000 1.105 143 T CB 1.044 69.902 68.868 -0.018 0.000 0.979 143 T HN 0.085 nan 8.240 nan 0.000 0.544 144 P HA -0.183 nan 4.420 nan 0.000 0.216 144 P C 1.785 179.067 177.300 -0.030 0.000 1.153 144 P CA 1.286 64.368 63.100 -0.030 0.000 0.858 144 P CB 0.017 31.700 31.700 -0.030 0.000 0.789 145 E N 0.057 120.243 120.200 -0.025 0.000 2.077 145 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 145 E C 1.956 178.543 176.600 -0.021 0.000 0.989 145 E CA 1.726 58.112 56.400 -0.023 0.000 0.800 145 E CB -1.308 28.381 29.700 -0.018 0.000 0.746 145 E HN 0.168 nan 8.360 nan 0.000 0.452 146 A N 1.488 124.296 122.820 -0.020 0.000 1.929 146 A HA -0.010 4.309 4.320 -0.000 0.000 0.216 146 A C 2.404 179.975 177.584 -0.021 0.000 1.176 146 A CA 1.412 53.438 52.037 -0.018 0.000 0.628 146 A CB -0.482 18.508 19.000 -0.017 0.000 0.816 146 A HN 0.186 nan 8.150 nan 0.000 0.444 147 M N -1.239 118.344 119.600 -0.029 0.000 2.132 147 M HA -0.119 4.361 4.480 -0.000 0.000 0.263 147 M C 2.380 178.658 176.300 -0.036 0.000 1.065 147 M CA 1.801 57.080 55.300 -0.035 0.000 1.122 147 M CB -0.311 32.264 32.600 -0.043 0.000 1.365 147 M HN 0.495 nan 8.290 nan 0.000 0.411 148 R N 0.699 121.177 120.500 -0.036 0.000 2.096 148 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 148 R C 2.078 178.358 176.300 -0.033 0.000 1.127 148 R CA 1.643 57.719 56.100 -0.041 0.000 0.968 148 R CB -0.208 30.070 30.300 -0.037 0.000 0.861 148 R HN 0.350 nan 8.270 nan 0.000 0.440 149 A N 0.701 123.508 122.820 -0.022 0.000 1.968 149 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 149 A C 1.963 179.543 177.584 -0.005 0.000 1.169 149 A CA 1.292 53.321 52.037 -0.014 0.000 0.638 149 A CB -0.198 18.795 19.000 -0.012 0.000 0.812 149 A HN 0.290 nan 8.150 nan 0.000 0.446 150 K N -0.495 119.908 120.400 0.005 0.000 2.057 150 K HA -0.055 4.265 4.320 -0.000 0.000 0.207 150 K C 1.806 178.473 176.600 0.112 0.000 1.049 150 K CA 1.366 57.687 56.287 0.056 0.000 0.931 150 K CB -0.274 32.260 32.500 0.057 0.000 0.714 150 K HN 0.270 nan 8.250 nan 0.000 0.440 151 V N 0.950 120.850 119.914 -0.023 0.000 2.295 151 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 151 V C 2.237 178.287 176.094 -0.074 0.000 1.049 151 V CA 2.038 64.222 62.300 -0.194 0.000 1.024 151 V CB -0.721 30.914 31.823 -0.314 0.000 0.648 151 V HN 0.398 nan 8.190 nan 0.000 0.447 152 A N -0.034 122.769 122.820 -0.028 0.000 1.917 152 A HA -0.284 4.036 4.320 -0.000 0.000 0.219 152 A C 2.368 179.970 177.584 0.030 0.000 1.182 152 A CA 2.186 54.230 52.037 0.012 0.000 0.633 152 A CB -0.553 18.449 19.000 0.003 0.000 0.819 152 A HN 0.526 nan 8.150 nan 0.000 0.448 153 R N -1.626 118.875 120.500 0.003 0.000 2.073 153 R HA -0.159 4.181 4.340 -0.000 0.000 0.234 153 R C 2.148 178.404 176.300 -0.073 0.000 1.134 153 R CA 1.859 57.926 56.100 -0.055 0.000 0.952 153 R CB -0.572 29.648 30.300 -0.134 0.000 0.850 153 R HN 0.741 nan 8.270 nan 0.000 0.433 154 H N -0.374 118.671 119.070 -0.041 0.000 2.387 154 H HA -0.068 4.488 4.556 -0.000 0.000 0.299 154 H C 2.172 177.629 175.328 0.215 0.000 1.090 154 H CA 1.681 57.682 56.048 -0.078 0.000 1.332 154 H CB -0.020 29.559 29.762 -0.306 0.000 1.386 154 H HN 0.116 nan 8.280 nan 0.000 0.516 155 R N 0.663 121.362 120.500 0.332 0.000 2.081 155 R HA -0.109 4.231 4.340 -0.000 0.000 0.235 155 R C 2.242 178.662 176.300 0.200 0.000 1.131 155 R CA 1.244 57.521 56.100 0.295 0.000 0.960 155 R CB -0.259 30.173 30.300 0.219 0.000 0.856 155 R HN 0.345 nan 8.270 nan 0.000 0.436 156 A N 0.461 123.362 122.820 0.136 0.000 2.067 156 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 156 A C 1.817 179.463 177.584 0.104 0.000 1.158 156 A CA 1.042 53.134 52.037 0.092 0.000 0.661 156 A CB -0.194 18.836 19.000 0.050 0.000 0.801 156 A HN 0.504 nan 8.150 nan 0.000 0.452 157 Q N -1.766 118.129 119.800 0.158 0.000 2.451 157 Q HA 0.219 4.559 4.340 -0.000 0.000 0.206 157 Q C 1.131 177.250 176.000 0.198 0.000 0.947 157 Q CA 0.440 56.359 55.803 0.193 0.000 0.937 157 Q CB 0.126 29.028 28.738 0.274 0.000 1.025 157 Q HN 0.859 nan 8.270 nan 0.000 0.511 158 G N 0.180 109.099 108.800 0.198 0.000 2.179 158 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.220 158 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.220 158 G C -0.128 174.803 174.900 0.052 0.000 0.990 158 G CA -0.598 44.556 45.100 0.090 0.000 0.646 158 G HN 0.259 nan 8.290 nan 0.000 0.517 159 F N 0.736 120.707 119.950 0.034 0.000 2.518 159 F HA 0.464 4.990 4.527 -0.000 0.000 0.359 159 F C 1.660 177.395 175.800 -0.109 0.000 1.118 159 F CA 0.603 58.580 58.000 -0.040 0.000 1.287 159 F CB 0.989 39.974 39.000 -0.026 0.000 1.132 159 F HN -0.050 nan 8.300 nan 0.000 0.587 160 K N 1.365 121.745 120.400 -0.033 0.000 2.399 160 K HA 0.214 4.533 4.320 -0.000 0.000 0.196 160 K C 0.769 177.240 176.600 -0.215 0.000 1.103 160 K CA 0.017 56.260 56.287 -0.073 0.000 0.986 160 K CB 0.760 33.242 32.500 -0.029 0.000 0.952 160 K HN 0.724 nan 8.250 nan 0.000 0.541 161 G N 0.232 108.877 108.800 -0.258 0.000 2.389 161 G HA2 0.369 4.329 3.960 -0.000 0.000 0.328 161 G HA3 0.369 4.329 3.960 -0.000 0.000 0.328 161 G C -1.160 173.335 174.900 -0.675 0.000 1.133 161 G CA -0.391 44.544 45.100 -0.274 0.000 0.891 161 G HN 0.133 nan 8.290 nan 0.000 0.485 162 H N 0.195 119.109 119.070 -0.260 0.000 2.782 162 H HA 0.381 4.937 4.556 -0.000 0.000 0.347 162 H C -0.893 174.329 175.328 -0.177 0.000 1.038 162 H CA -0.557 55.341 56.048 -0.250 0.000 1.255 162 H CB 2.128 31.697 29.762 -0.321 0.000 1.623 162 H HN 0.469 nan 8.280 nan 0.000 0.525 163 S N 4.402 120.090 115.700 -0.020 0.000 2.410 163 S HA 0.365 4.835 4.470 -0.000 0.000 0.304 163 S C 0.285 174.872 174.600 -0.022 0.000 1.095 163 S CA -0.887 57.294 58.200 -0.031 0.000 1.089 163 S CB -0.511 62.675 63.200 -0.024 0.000 0.968 163 S HN 0.538 nan 8.310 nan 0.000 0.480 164 I N 2.679 123.240 120.570 -0.016 0.000 2.339 164 I HA 0.608 4.778 4.170 -0.000 0.000 0.290 164 I C -0.621 175.472 176.117 -0.039 0.000 0.994 164 I CA -1.063 60.224 61.300 -0.022 0.000 1.191 164 I CB 1.229 39.233 38.000 0.006 0.000 1.343 164 I HN 0.262 nan 8.210 nan 0.000 0.458 165 K N 8.327 128.691 120.400 -0.059 0.000 2.349 165 K HA 0.504 4.824 4.320 -0.000 0.000 0.288 165 K C -0.158 176.413 176.600 -0.048 0.000 1.058 165 K CA -0.194 56.057 56.287 -0.059 0.000 0.953 165 K CB 1.222 33.662 32.500 -0.099 0.000 0.997 165 K HN 0.843 nan 8.250 nan 0.000 0.477 166 I N -2.770 117.780 120.570 -0.033 0.000 3.067 166 I HA 0.844 5.014 4.170 -0.000 0.000 0.312 166 I C 0.210 176.311 176.117 -0.028 0.000 1.073 166 I CA -1.068 60.219 61.300 -0.021 0.000 1.016 166 I CB 2.399 40.393 38.000 -0.010 0.000 1.227 166 I HN 0.526 nan 8.210 nan 0.000 0.456 167 G N 2.134 110.922 108.800 -0.020 0.000 2.565 167 G HA2 0.358 4.318 3.960 -0.000 0.000 0.229 167 G HA3 0.358 4.318 3.960 -0.000 0.000 0.229 167 G C -0.499 174.385 174.900 -0.026 0.000 1.242 167 G CA -0.308 44.739 45.100 -0.088 0.000 1.055 167 G HN 1.106 nan 8.290 nan 0.000 0.604 168 A N 1.065 123.932 122.820 0.080 0.000 2.363 168 A HA 0.862 5.182 4.320 -0.000 0.000 0.270 168 A C 1.161 178.830 177.584 0.141 0.000 1.121 168 A CA 0.547 52.642 52.037 0.097 0.000 0.800 168 A CB 0.593 19.650 19.000 0.094 0.000 1.052 168 A HN 2.201 nan 8.150 nan 0.000 0.493 169 S N 1.710 117.455 115.700 0.075 0.000 2.589 169 S HA 0.086 4.556 4.470 -0.000 0.000 0.265 169 S C 0.749 175.397 174.600 0.079 0.000 1.342 169 S CA 0.039 58.284 58.200 0.075 0.000 1.005 169 S CB 0.529 63.753 63.200 0.039 0.000 0.909 169 S HN 0.666 nan 8.310 nan 0.000 0.555 170 E N 1.521 121.762 120.200 0.069 0.000 2.085 170 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 170 E C 2.403 179.015 176.600 0.020 0.000 0.994 170 E CA 1.618 58.040 56.400 0.036 0.000 0.801 170 E CB -1.085 28.631 29.700 0.027 0.000 0.743 170 E HN 0.825 nan 8.360 nan 0.000 0.453 171 A N 1.342 124.174 122.820 0.021 0.000 1.908 171 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 171 A C 1.953 179.543 177.584 0.011 0.000 1.181 171 A CA 1.697 53.742 52.037 0.013 0.000 0.627 171 A CB -0.499 18.508 19.000 0.012 0.000 0.818 171 A HN 0.231 nan 8.150 nan 0.000 0.445 172 E N -1.981 118.229 120.200 0.017 0.000 2.418 172 E HA 0.213 4.563 4.350 -0.000 0.000 0.197 172 E C 1.176 177.782 176.600 0.010 0.000 1.026 172 E CA 0.393 56.801 56.400 0.014 0.000 0.862 172 E CB -0.050 29.661 29.700 0.020 0.000 0.799 172 E HN 0.771 nan 8.360 nan 0.000 0.518 173 G N -0.231 108.574 108.800 0.008 0.000 2.260 173 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.179 173 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.179 173 G C 0.683 175.574 174.900 -0.015 0.000 1.002 173 G CA -0.343 44.754 45.100 -0.005 0.000 0.677 173 G HN 0.664 nan 8.290 nan 0.000 0.486 174 G N 0.577 109.383 108.800 0.009 0.000 2.601 174 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.261 174 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.261 174 G C -0.667 174.147 174.900 -0.144 0.000 1.289 174 G CA 0.745 45.821 45.100 -0.039 0.000 0.920 174 G HN 0.681 nan 8.290 nan 0.000 0.571 175 P HA -0.046 nan 4.420 nan 0.000 0.217 175 P C 2.144 179.355 177.300 -0.149 0.000 1.148 175 P CA 3.170 66.012 63.100 -0.430 0.000 0.828 175 P CB -0.335 31.094 31.700 -0.452 0.000 0.783 176 A N -0.538 122.212 122.820 -0.117 0.000 1.902 176 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 176 A C 2.142 179.701 177.584 -0.043 0.000 1.181 176 A CA 1.520 53.517 52.037 -0.067 0.000 0.623 176 A CB -1.627 17.338 19.000 -0.057 0.000 0.818 176 A HN 0.176 nan 8.150 nan 0.000 0.443 177 L N 0.186 121.391 121.223 -0.031 0.000 2.017 177 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 177 L C 1.611 178.479 176.870 -0.003 0.000 1.073 177 L CA 2.531 57.364 54.840 -0.013 0.000 0.745 177 L CB -0.726 41.333 42.059 0.000 0.000 0.894 177 L HN 0.345 nan 8.230 nan 0.000 0.432 178 D N -0.115 120.297 120.400 0.020 0.000 2.144 178 D HA -0.138 4.502 4.640 -0.000 0.000 0.199 178 D C 2.168 178.469 176.300 0.001 0.000 0.984 178 D CA 1.453 55.473 54.000 0.034 0.000 0.834 178 D CB -0.101 40.768 40.800 0.114 0.000 0.955 178 D HN 0.518 nan 8.370 nan 0.000 0.465 179 A N 1.118 123.929 122.820 -0.015 0.000 1.933 179 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 179 A C 2.084 179.646 177.584 -0.037 0.000 1.175 179 A CA 1.349 53.367 52.037 -0.030 0.000 0.628 179 A CB -0.457 18.519 19.000 -0.039 0.000 0.814 179 A HN 0.189 nan 8.150 nan 0.000 0.444 180 E N -0.450 119.730 120.200 -0.034 0.000 2.051 180 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 180 E C 2.320 178.897 176.600 -0.039 0.000 0.991 180 E CA 1.266 57.645 56.400 -0.036 0.000 0.799 180 E CB -0.180 29.502 29.700 -0.030 0.000 0.748 180 E HN 0.541 nan 8.360 nan 0.000 0.449 181 R N 0.462 120.942 120.500 -0.032 0.000 2.096 181 R HA -0.165 4.174 4.340 -0.000 0.000 0.240 181 R C 2.413 178.684 176.300 -0.048 0.000 1.139 181 R CA 1.458 57.536 56.100 -0.035 0.000 0.952 181 R CB -0.378 29.906 30.300 -0.027 0.000 0.854 181 R HN 0.203 nan 8.270 nan 0.000 0.436 182 I N -0.110 120.430 120.570 -0.051 0.000 2.142 182 I HA -0.283 3.887 4.170 -0.000 0.000 0.240 182 I C 2.117 178.171 176.117 -0.104 0.000 1.078 182 I CA 1.536 62.792 61.300 -0.073 0.000 1.343 182 I CB -0.477 37.483 38.000 -0.067 0.000 1.046 182 I HN 0.231 nan 8.210 nan 0.000 0.405 183 T N 0.816 115.317 114.554 -0.088 0.000 2.708 183 T HA -0.170 4.180 4.350 -0.000 0.000 0.266 183 T C 2.063 176.704 174.700 -0.098 0.000 1.037 183 T CA 1.488 63.531 62.100 -0.096 0.000 1.146 183 T CB -0.407 68.418 68.868 -0.071 0.000 0.865 183 T HN 0.473 nan 8.240 nan 0.000 0.435 184 A N 0.704 123.478 122.820 -0.076 0.000 1.908 184 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 184 A C 2.664 180.200 177.584 -0.080 0.000 1.181 184 A CA 1.593 53.589 52.037 -0.068 0.000 0.627 184 A CB -1.332 17.638 19.000 -0.050 0.000 0.818 184 A HN 0.639 nan 8.150 nan 0.000 0.445 185 C N -0.933 118.315 119.300 -0.086 0.000 2.432 185 C HA 0.070 4.530 4.460 -0.000 0.000 0.282 185 C C 2.348 177.247 174.990 -0.152 0.000 1.388 185 C CA 0.780 59.751 59.018 -0.078 0.000 1.777 185 C CB -1.420 26.302 27.740 -0.032 0.000 1.882 185 C HN 0.588 nan 8.230 nan 0.000 0.520 186 L N 0.296 121.353 121.223 -0.277 0.000 2.529 186 L HA 0.110 4.450 4.340 -0.000 0.000 0.223 186 L C 2.632 179.362 176.870 -0.234 0.000 1.113 186 L CA 0.589 55.153 54.840 -0.461 0.000 0.861 186 L CB -0.444 41.329 42.059 -0.476 0.000 1.012 186 L HN 0.229 nan 8.230 nan 0.000 0.461 187 A N -0.146 122.590 122.820 -0.141 0.000 2.024 187 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 187 A C 1.421 178.974 177.584 -0.052 0.000 1.164 187 A CA 1.664 53.650 52.037 -0.086 0.000 0.643 187 A CB -0.224 18.738 19.000 -0.064 0.000 0.806 187 A HN 0.353 nan 8.150 nan 0.000 0.451 188 D N -1.205 119.175 120.400 -0.034 0.000 2.424 188 D HA 0.089 4.729 4.640 -0.000 0.000 0.220 188 D C 0.523 176.848 176.300 0.042 0.000 1.150 188 D CA -0.248 53.755 54.000 0.005 0.000 0.831 188 D CB -0.142 40.664 40.800 0.011 0.000 0.981 188 D HN 0.437 nan 8.370 nan 0.000 0.500 189 R N 1.706 122.225 120.500 0.032 0.000 2.494 189 R HA -0.079 4.261 4.340 -0.000 0.000 0.291 189 R C -0.064 176.302 176.300 0.110 0.000 0.953 189 R CA 0.498 56.663 56.100 0.108 0.000 1.098 189 R CB 0.351 30.653 30.300 0.004 0.000 0.911 189 R HN -0.132 nan 8.270 nan 0.000 0.407 190 Q N 4.305 124.198 119.800 0.156 0.000 2.248 190 Q HA 0.404 4.744 4.340 -0.000 0.000 0.263 190 Q C -2.238 173.839 176.000 0.129 0.000 1.007 190 Q CA -2.436 53.439 55.803 0.120 0.000 0.877 190 Q CB 1.396 30.202 28.738 0.114 0.000 1.315 190 Q HN 0.566 nan 8.270 nan 0.000 0.454 191 P HA 0.031 nan 4.420 nan 0.000 0.264 191 P C 0.421 177.778 177.300 0.095 0.000 1.183 191 P CA 1.099 64.252 63.100 0.088 0.000 0.763 191 P CB 0.294 32.031 31.700 0.063 0.000 0.807 192 G N 1.037 109.897 108.800 0.100 0.000 2.141 192 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.242 192 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.242 192 G C -0.047 174.919 174.900 0.110 0.000 0.982 192 G CA -0.285 44.867 45.100 0.088 0.000 0.662 192 G HN 0.560 nan 8.290 nan 0.000 0.527 193 E N -1.612 118.689 120.200 0.167 0.000 2.227 193 E HA 0.633 4.983 4.350 -0.000 0.000 0.268 193 E C -0.823 175.937 176.600 0.267 0.000 0.990 193 E CA -0.956 55.548 56.400 0.174 0.000 0.856 193 E CB 1.473 31.323 29.700 0.249 0.000 1.159 193 E HN 0.244 nan 8.360 nan 0.000 0.401 194 W N 2.009 123.249 121.300 -0.100 0.000 2.957 194 W HA 0.380 5.040 4.660 -0.000 0.000 0.336 194 W C -1.958 174.449 176.519 -0.186 0.000 1.087 194 W CA -0.447 56.879 57.345 -0.032 0.000 1.235 194 W CB 0.963 30.388 29.460 -0.059 0.000 1.399 194 W HN 0.409 nan 8.180 nan 0.000 0.480 195 Y N 5.998 126.026 120.300 -0.453 0.000 2.409 195 Y HA 0.646 5.196 4.550 -0.000 0.000 0.343 195 Y C -0.775 174.670 175.900 -0.759 0.000 0.973 195 Y CA -1.134 56.724 58.100 -0.403 0.000 1.064 195 Y CB 1.919 40.262 38.460 -0.196 0.000 1.207 195 Y HN 0.243 nan 8.280 nan 0.000 0.452 196 L N 2.956 123.918 121.223 -0.435 0.000 2.362 196 L HA 0.866 5.206 4.340 -0.000 0.000 0.275 196 L C -0.742 176.028 176.870 -0.167 0.000 0.998 196 L CA -0.860 53.728 54.840 -0.419 0.000 0.820 196 L CB 1.497 43.311 42.059 -0.407 0.000 1.270 196 L HN 0.695 nan 8.230 nan 0.000 0.415 197 A N 3.280 126.019 122.820 -0.134 0.000 2.253 197 A HA 0.532 4.852 4.320 -0.000 0.000 0.316 197 A C -0.900 176.644 177.584 -0.067 0.000 1.327 197 A CA -0.473 51.520 52.037 -0.075 0.000 0.917 197 A CB 0.024 18.987 19.000 -0.062 0.000 1.162 197 A HN 0.647 nan 8.150 nan 0.000 0.535 198 D N 2.788 123.157 120.400 -0.052 0.000 2.349 198 D HA 0.562 5.202 4.640 -0.000 0.000 0.232 198 D C 0.620 176.903 176.300 -0.030 0.000 1.071 198 D CA 0.229 54.206 54.000 -0.039 0.000 0.832 198 D CB 1.640 42.421 40.800 -0.032 0.000 1.086 198 D HN 0.391 nan 8.370 nan 0.000 0.504 199 A N 3.640 126.440 122.820 -0.033 0.000 2.348 199 A HA 0.140 4.460 4.320 -0.000 0.000 0.224 199 A C 0.617 178.190 177.584 -0.019 0.000 1.227 199 A CA -0.197 51.816 52.037 -0.039 0.000 0.885 199 A CB -0.593 18.366 19.000 -0.069 0.000 0.933 199 A HN 0.757 nan 8.150 nan 0.000 0.506 200 N N 1.052 119.754 118.700 0.004 0.000 2.688 200 N HA -0.225 4.515 4.740 -0.000 0.000 0.258 200 N C -0.024 175.484 175.510 -0.002 0.000 1.016 200 N CA 0.878 53.952 53.050 0.040 0.000 0.747 200 N CB -1.926 36.633 38.487 0.121 0.000 0.895 200 N HN 0.703 nan 8.380 nan 0.000 0.543 201 N N -2.879 115.793 118.700 -0.047 0.000 2.741 201 N HA -0.214 4.526 4.740 -0.000 0.000 0.250 201 N C 0.875 176.351 175.510 -0.057 0.000 1.115 201 N CA 0.589 53.598 53.050 -0.068 0.000 0.724 201 N CB -0.889 37.549 38.487 -0.082 0.000 1.090 201 N HN 0.700 nan 8.380 nan 0.000 0.558 202 G N -0.487 108.275 108.800 -0.063 0.000 3.126 202 G HA2 0.322 4.281 3.960 -0.000 0.000 0.224 202 G HA3 0.322 4.281 3.960 -0.000 0.000 0.224 202 G C 0.393 175.210 174.900 -0.137 0.000 1.142 202 G CA -0.113 44.944 45.100 -0.073 0.000 0.759 202 G HN 0.141 nan 8.290 nan 0.000 0.550 203 L N 1.945 123.073 121.223 -0.158 0.000 2.334 203 L HA 0.416 4.756 4.340 -0.000 0.000 0.275 203 L C 0.797 177.607 176.870 -0.100 0.000 1.036 203 L CA -0.924 53.779 54.840 -0.228 0.000 0.807 203 L CB 1.593 43.522 42.059 -0.216 0.000 1.231 203 L HN 0.050 nan 8.230 nan 0.000 0.438 204 T N -1.534 112.989 114.554 -0.051 0.000 2.860 204 T HA 0.170 4.520 4.350 -0.000 0.000 0.299 204 T C 1.321 176.039 174.700 0.030 0.000 1.045 204 T CA -0.854 61.251 62.100 0.008 0.000 1.071 204 T CB 1.511 70.403 68.868 0.040 0.000 0.985 204 T HN 0.277 nan 8.240 nan 0.000 0.537 205 V N 1.079 121.007 119.914 0.023 0.000 2.392 205 V HA -0.156 3.964 4.120 -0.000 0.000 0.249 205 V C 2.890 179.011 176.094 0.046 0.000 1.059 205 V CA 2.183 64.500 62.300 0.027 0.000 1.051 205 V CB -0.986 30.848 31.823 0.018 0.000 0.658 205 V HN 1.039 nan 8.190 nan 0.000 0.455 206 E N 0.189 120.419 120.200 0.051 0.000 2.058 206 E HA -0.313 4.037 4.350 -0.000 0.000 0.194 206 E C 2.177 178.822 176.600 0.076 0.000 0.997 206 E CA 2.227 58.656 56.400 0.049 0.000 0.801 206 E CB -0.262 29.462 29.700 0.039 0.000 0.746 206 E HN 0.841 nan 8.360 nan 0.000 0.450 207 H N -0.238 118.828 119.070 -0.008 0.000 2.290 207 H HA -0.101 4.455 4.556 -0.000 0.000 0.298 207 H C 2.005 177.325 175.328 -0.013 0.000 1.087 207 H CA 2.266 58.308 56.048 -0.010 0.000 1.291 207 H CB -0.110 29.647 29.762 -0.009 0.000 1.369 207 H HN 0.245 nan 8.280 nan 0.000 0.492 208 A N 0.763 123.720 122.820 0.229 0.000 1.883 208 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 208 A C 2.510 180.132 177.584 0.064 0.000 1.186 208 A CA 1.719 53.837 52.037 0.136 0.000 0.624 208 A CB -0.909 18.126 19.000 0.057 0.000 0.822 208 A HN 0.493 nan 8.150 nan 0.000 0.444 209 L N -1.355 119.892 121.223 0.041 0.000 2.093 209 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 209 L C 2.857 179.724 176.870 -0.004 0.000 1.085 209 L CA 1.379 56.228 54.840 0.014 0.000 0.755 209 L CB -0.448 41.617 42.059 0.010 0.000 0.904 209 L HN 0.339 nan 8.230 nan 0.000 0.435 210 R N -0.475 120.014 120.500 -0.017 0.000 2.081 210 R HA -0.187 4.153 4.340 -0.000 0.000 0.235 210 R C 2.338 178.599 176.300 -0.066 0.000 1.131 210 R CA 1.625 57.692 56.100 -0.055 0.000 0.960 210 R CB -0.342 29.901 30.300 -0.095 0.000 0.856 210 R HN 0.320 nan 8.270 nan 0.000 0.436 211 M N 0.708 120.271 119.600 -0.062 0.000 2.117 211 M HA -0.177 4.303 4.480 -0.000 0.000 0.262 211 M C 1.844 178.130 176.300 -0.022 0.000 1.065 211 M CA 1.718 56.993 55.300 -0.041 0.000 1.114 211 M CB 0.018 32.635 32.600 0.028 0.000 1.361 211 M HN 0.148 nan 8.290 nan 0.000 0.408 212 L N -0.931 120.286 121.223 -0.010 0.000 2.093 212 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 212 L C 2.661 179.519 176.870 -0.020 0.000 1.085 212 L CA 1.234 56.066 54.840 -0.013 0.000 0.755 212 L CB -0.748 41.307 42.059 -0.007 0.000 0.904 212 L HN 0.378 nan 8.230 nan 0.000 0.435 213 S N 0.056 115.743 115.700 -0.022 0.000 2.399 213 S HA -0.098 4.372 4.470 -0.000 0.000 0.231 213 S C 1.917 176.500 174.600 -0.028 0.000 1.022 213 S CA 1.073 59.259 58.200 -0.023 0.000 0.983 213 S CB -0.088 63.097 63.200 -0.024 0.000 0.803 213 S HN 0.344 nan 8.310 nan 0.000 0.480 214 L N 0.803 122.005 121.223 -0.035 0.000 2.270 214 L HA 0.268 4.608 4.340 -0.000 0.000 0.210 214 L C 0.510 177.358 176.870 -0.036 0.000 1.104 214 L CA 0.005 54.822 54.840 -0.038 0.000 0.804 214 L CB -0.222 41.808 42.059 -0.048 0.000 0.937 214 L HN 0.237 nan 8.230 nan 0.000 0.450 215 L N 1.945 123.148 121.223 -0.035 0.000 2.490 215 L HA 0.064 4.404 4.340 -0.000 0.000 0.274 215 L C -1.678 175.171 176.870 -0.035 0.000 1.201 215 L CA -1.542 53.276 54.840 -0.038 0.000 0.869 215 L CB -0.240 41.796 42.059 -0.038 0.000 1.123 215 L HN -0.077 nan 8.230 nan 0.000 0.484 216 P HA 0.132 nan 4.420 nan 0.000 0.268 216 P C -2.515 174.765 177.300 -0.033 0.000 1.208 216 P CA -1.023 62.056 63.100 -0.035 0.000 0.777 216 P CB -0.386 31.290 31.700 -0.039 0.000 0.875 217 P HA 0.190 nan 4.420 nan 0.000 0.274 217 P C 0.773 178.058 177.300 -0.026 0.000 1.246 217 P CA 0.376 63.462 63.100 -0.024 0.000 0.795 217 P CB 0.128 31.817 31.700 -0.018 0.000 1.006 218 G N -0.666 108.121 108.800 -0.022 0.000 2.141 218 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.242 218 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.242 218 G C -0.265 174.618 174.900 -0.029 0.000 0.982 218 G CA -0.274 44.813 45.100 -0.021 0.000 0.662 218 G HN 0.428 nan 8.290 nan 0.000 0.527 219 L N 0.696 121.896 121.223 -0.039 0.000 2.334 219 L HA 0.535 4.874 4.340 -0.000 0.000 0.277 219 L C -0.013 176.831 176.870 -0.044 0.000 1.075 219 L CA -0.808 53.998 54.840 -0.057 0.000 0.804 219 L CB 1.307 43.319 42.059 -0.077 0.000 1.174 219 L HN 0.144 nan 8.230 nan 0.000 0.438 220 D N 4.225 124.597 120.400 -0.047 0.000 2.467 220 D HA 0.494 5.134 4.640 -0.000 0.000 0.220 220 D C -1.028 175.239 176.300 -0.055 0.000 1.103 220 D CA -0.047 53.941 54.000 -0.019 0.000 0.886 220 D CB 0.726 41.542 40.800 0.026 0.000 1.025 220 D HN 0.373 nan 8.370 nan 0.000 0.514 221 I N 2.800 123.323 120.570 -0.077 0.000 2.827 221 I HA 0.391 4.561 4.170 -0.000 0.000 0.298 221 I C -1.438 174.594 176.117 -0.141 0.000 1.235 221 I CA -0.814 60.409 61.300 -0.130 0.000 1.021 221 I CB 2.186 40.115 38.000 -0.119 0.000 1.259 221 I HN 0.042 nan 8.210 nan 0.000 0.427 222 V N 6.660 126.428 119.914 -0.245 0.000 2.483 222 V HA 0.428 4.548 4.120 -0.000 0.000 0.295 222 V C -0.450 175.552 176.094 -0.153 0.000 1.035 222 V CA -0.685 61.508 62.300 -0.179 0.000 0.896 222 V CB 1.619 33.315 31.823 -0.212 0.000 0.986 222 V HN 0.512 nan 8.190 nan 0.000 0.447 223 L N 4.535 125.708 121.223 -0.083 0.000 2.289 223 L HA 0.558 4.898 4.340 -0.000 0.000 0.285 223 L C -0.095 176.740 176.870 -0.058 0.000 1.049 223 L CA 0.364 55.163 54.840 -0.069 0.000 0.804 223 L CB 1.179 43.210 42.059 -0.047 0.000 1.195 223 L HN 0.838 nan 8.230 nan 0.000 0.428 224 E N 5.187 125.351 120.200 -0.059 0.000 2.187 224 E HA 0.579 4.929 4.350 -0.000 0.000 0.268 224 E C -0.108 176.461 176.600 -0.050 0.000 0.896 224 E CA -0.335 56.038 56.400 -0.045 0.000 0.766 224 E CB 1.449 31.130 29.700 -0.033 0.000 1.142 224 E HN 1.051 nan 8.360 nan 0.000 0.408 225 A N 5.180 127.961 122.820 -0.064 0.000 2.466 225 A HA -0.123 4.197 4.320 -0.000 0.000 0.295 225 A C -1.768 175.769 177.584 -0.078 0.000 1.465 225 A CA 0.532 52.519 52.037 -0.083 0.000 0.744 225 A CB -1.344 17.618 19.000 -0.063 0.000 1.098 225 A HN 0.735 nan 8.150 nan 0.000 0.402 226 P HA -0.015 nan 4.420 nan 0.000 0.217 226 P C 0.637 177.890 177.300 -0.078 0.000 1.151 226 P CA 1.463 64.521 63.100 -0.069 0.000 0.828 226 P CB -0.033 31.634 31.700 -0.054 0.000 0.788 227 C N -1.556 117.692 119.300 -0.087 0.000 2.848 227 C HA 0.696 5.156 4.460 -0.000 0.000 0.317 227 C C 1.898 176.836 174.990 -0.087 0.000 1.260 227 C CA -0.143 58.829 59.018 -0.077 0.000 1.656 227 C CB 1.164 28.868 27.740 -0.059 0.000 2.174 227 C HN 0.148 nan 8.230 nan 0.000 0.479 228 A N 0.715 123.499 122.820 -0.060 0.000 2.167 228 A HA 0.320 4.640 4.320 -0.000 0.000 0.214 228 A C 0.841 178.401 177.584 -0.039 0.000 1.151 228 A CA 1.227 53.235 52.037 -0.050 0.000 0.735 228 A CB -0.286 18.700 19.000 -0.023 0.000 0.802 228 A HN 1.220 nan 8.150 nan 0.000 0.467 229 S N -4.342 111.336 115.700 -0.036 0.000 2.607 229 S HA 0.422 4.892 4.470 -0.000 0.000 0.273 229 S C 0.038 174.647 174.600 0.016 0.000 1.148 229 S CA -0.655 57.565 58.200 0.033 0.000 0.833 229 S CB 0.063 63.313 63.200 0.083 0.000 1.130 229 S HN 0.261 nan 8.310 nan 0.000 0.470 230 W N 1.219 122.515 121.300 -0.008 0.000 2.335 230 W HA -0.009 4.651 4.660 -0.000 0.000 0.311 230 W C 2.849 179.367 176.519 -0.001 0.000 1.213 230 W CA 2.105 59.447 57.345 -0.004 0.000 1.274 230 W CB -0.808 28.650 29.460 -0.002 0.000 1.148 230 W HN 0.930 nan 8.180 nan 0.000 0.498 231 A N 0.121 123.077 122.820 0.228 0.000 1.933 231 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 231 A C 1.785 179.415 177.584 0.076 0.000 1.175 231 A CA 1.900 54.016 52.037 0.131 0.000 0.628 231 A CB -0.753 18.306 19.000 0.098 0.000 0.814 231 A HN 0.422 nan 8.150 nan 0.000 0.444 232 E N -0.786 119.447 120.200 0.054 0.000 2.047 232 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 232 E C 2.074 178.675 176.600 0.003 0.000 0.987 232 E CA 1.599 58.012 56.400 0.021 0.000 0.799 232 E CB -0.361 29.342 29.700 0.005 0.000 0.752 232 E HN 0.589 nan 8.360 nan 0.000 0.449 233 T N 1.483 116.024 114.554 -0.021 0.000 2.720 233 T HA -0.158 4.192 4.350 -0.000 0.000 0.268 233 T C 1.678 176.372 174.700 -0.011 0.000 1.037 233 T CA 1.137 63.206 62.100 -0.051 0.000 1.144 233 T CB -0.110 68.672 68.868 -0.142 0.000 0.864 233 T HN 0.107 nan 8.240 nan 0.000 0.444 234 K N 1.192 121.611 120.400 0.033 0.000 2.009 234 K HA -0.104 4.216 4.320 -0.000 0.000 0.210 234 K C 2.786 179.405 176.600 0.032 0.000 1.049 234 K CA 1.724 58.040 56.287 0.049 0.000 0.929 234 K CB -0.339 32.210 32.500 0.082 0.000 0.714 234 K HN 0.290 nan 8.250 nan 0.000 0.440 235 S N 1.792 117.510 115.700 0.030 0.000 2.359 235 S HA -0.180 4.290 4.470 -0.000 0.000 0.224 235 S C 1.918 176.527 174.600 0.014 0.000 1.035 235 S CA 1.245 59.459 58.200 0.022 0.000 1.018 235 S CB -0.402 62.810 63.200 0.021 0.000 0.876 235 S HN 0.191 nan 8.310 nan 0.000 0.448 236 L N 2.344 123.572 121.223 0.008 0.000 2.017 236 L HA -0.029 4.311 4.340 -0.000 0.000 0.208 236 L C 2.353 179.224 176.870 0.002 0.000 1.073 236 L CA 1.813 56.655 54.840 0.003 0.000 0.745 236 L CB -0.790 41.265 42.059 -0.006 0.000 0.894 236 L HN 0.133 nan 8.230 nan 0.000 0.432 237 R N 0.469 120.970 120.500 0.001 0.000 2.105 237 R HA -0.111 4.229 4.340 -0.000 0.000 0.239 237 R C 2.073 178.379 176.300 0.009 0.000 1.135 237 R CA 1.775 57.877 56.100 0.003 0.000 0.967 237 R CB -1.064 29.239 30.300 0.005 0.000 0.861 237 R HN 0.487 nan 8.270 nan 0.000 0.442 238 A N -0.317 122.511 122.820 0.013 0.000 2.070 238 A HA -0.052 4.268 4.320 -0.000 0.000 0.220 238 A C 1.793 179.383 177.584 0.011 0.000 1.159 238 A CA 1.495 53.540 52.037 0.014 0.000 0.656 238 A CB -0.216 18.795 19.000 0.017 0.000 0.800 238 A HN 0.344 nan 8.150 nan 0.000 0.453 239 R N -2.354 118.151 120.500 0.008 0.000 2.596 239 R HA 0.245 4.585 4.340 -0.000 0.000 0.369 239 R C -0.728 175.574 176.300 0.004 0.000 1.042 239 R CA 0.027 56.130 56.100 0.006 0.000 1.120 239 R CB 0.718 31.022 30.300 0.007 0.000 1.353 239 R HN 0.399 nan 8.270 nan 0.000 0.564 240 C N -0.470 118.832 119.300 0.003 0.000 2.396 240 C HA 0.682 5.142 4.460 -0.000 0.000 0.321 240 C C 1.195 176.186 174.990 0.001 0.000 1.233 240 C CA -0.473 58.545 59.018 0.000 0.000 1.440 240 C CB 1.185 28.923 27.740 -0.002 0.000 2.110 240 C HN 0.535 nan 8.230 nan 0.000 0.473 241 A N 4.576 127.396 122.820 -0.000 0.000 2.195 241 A HA 0.369 4.689 4.320 -0.000 0.000 0.210 241 A C 0.411 177.996 177.584 0.002 0.000 1.165 241 A CA 0.359 52.397 52.037 0.002 0.000 0.806 241 A CB -0.131 18.869 19.000 0.001 0.000 0.847 241 A HN 0.698 nan 8.150 nan 0.000 0.482 242 L N 0.984 122.205 121.223 -0.003 0.000 2.418 242 L HA 0.370 4.710 4.340 -0.000 0.000 0.265 242 L C -2.119 174.751 176.870 0.000 0.000 1.143 242 L CA -1.819 53.018 54.840 -0.005 0.000 0.809 242 L CB 0.142 42.191 42.059 -0.017 0.000 1.124 242 L HN 0.031 nan 8.230 nan 0.000 0.456 243 P HA 0.223 nan 4.420 nan 0.000 0.269 243 P C -1.114 176.190 177.300 0.008 0.000 1.209 243 P CA -0.283 62.830 63.100 0.021 0.000 0.776 243 P CB 0.676 32.406 31.700 0.050 0.000 0.876 244 L N 2.716 123.945 121.223 0.010 0.000 2.385 244 L HA 0.572 4.912 4.340 -0.000 0.000 0.273 244 L C -1.119 175.752 176.870 0.002 0.000 0.990 244 L CA -0.709 54.127 54.840 -0.006 0.000 0.821 244 L CB 1.700 43.748 42.059 -0.017 0.000 1.279 244 L HN 0.241 nan 8.230 nan 0.000 0.412 245 L N 4.905 126.126 121.223 -0.003 0.000 2.346 245 L HA 0.629 4.969 4.340 -0.000 0.000 0.276 245 L C -1.428 175.422 176.870 -0.033 0.000 1.006 245 L CA -0.348 54.498 54.840 0.010 0.000 0.817 245 L CB 1.511 43.607 42.059 0.061 0.000 1.272 245 L HN 0.561 nan 8.230 nan 0.000 0.421 246 L N 4.205 125.397 121.223 -0.052 0.000 2.325 246 L HA 0.435 4.775 4.340 -0.000 0.000 0.278 246 L C -0.486 176.341 176.870 -0.072 0.000 1.023 246 L CA -0.265 54.510 54.840 -0.108 0.000 0.811 246 L CB 1.834 43.786 42.059 -0.178 0.000 1.249 246 L HN 0.713 nan 8.230 nan 0.000 0.431 247 D N 0.227 120.579 120.400 -0.081 0.000 3.054 247 D HA -0.009 4.631 4.640 -0.000 0.000 0.209 247 D C 1.358 177.624 176.300 -0.058 0.000 1.527 247 D CA 0.247 54.230 54.000 -0.029 0.000 1.427 247 D CB 0.336 41.148 40.800 0.020 0.000 1.059 247 D HN 0.478 nan 8.370 nan 0.000 0.243 248 E N 0.227 120.358 120.200 -0.115 0.000 2.187 248 E HA -0.112 4.238 4.350 -0.000 0.000 0.199 248 E C 1.970 178.484 176.600 -0.142 0.000 1.004 248 E CA 0.872 57.146 56.400 -0.210 0.000 0.813 248 E CB -0.147 29.367 29.700 -0.311 0.000 0.736 248 E HN 0.340 nan 8.360 nan 0.000 0.468 249 L N 0.313 121.426 121.223 -0.183 0.000 2.478 249 L HA 0.018 4.358 4.340 -0.000 0.000 0.223 249 L C 0.203 177.054 176.870 -0.032 0.000 1.140 249 L CA 0.022 54.729 54.840 -0.221 0.000 0.842 249 L CB 0.142 41.794 42.059 -0.678 0.000 0.953 249 L HN 0.097 nan 8.230 nan 0.000 0.452 250 I N 0.141 120.698 120.570 -0.021 0.000 2.359 250 I HA 0.158 4.328 4.170 -0.000 0.000 0.284 250 I C 0.400 176.562 176.117 0.075 0.000 1.018 250 I CA 0.276 61.619 61.300 0.071 0.000 1.173 250 I CB 1.356 39.376 38.000 0.034 0.000 1.326 250 I HN 0.225 nan 8.210 nan 0.000 0.462 251 Q N 2.530 122.398 119.800 0.113 0.000 2.534 251 Q HA 0.097 4.437 4.340 -0.000 0.000 0.252 251 Q C 0.698 176.768 176.000 0.116 0.000 0.850 251 Q CA 0.309 56.172 55.803 0.101 0.000 0.974 251 Q CB 1.061 29.855 28.738 0.094 0.000 1.205 251 Q HN 0.775 nan 8.270 nan 0.000 0.593 252 T N -1.886 112.745 114.554 0.128 0.000 2.948 252 T HA 0.289 4.639 4.350 -0.000 0.000 0.285 252 T C 0.543 175.304 174.700 0.102 0.000 1.019 252 T CA -0.580 61.597 62.100 0.129 0.000 1.013 252 T CB 1.667 70.610 68.868 0.124 0.000 1.117 252 T HN -0.148 nan 8.240 nan 0.000 0.533 253 E N 0.505 120.757 120.200 0.086 0.000 2.106 253 E HA -0.035 4.315 4.350 -0.000 0.000 0.192 253 E C 2.368 179.005 176.600 0.061 0.000 0.984 253 E CA 1.847 58.280 56.400 0.055 0.000 0.806 253 E CB -0.734 28.985 29.700 0.032 0.000 0.750 253 E HN 0.921 nan 8.360 nan 0.000 0.458 254 T N -0.781 113.810 114.554 0.062 0.000 2.833 254 T HA -0.156 4.194 4.350 -0.000 0.000 0.269 254 T C 1.281 176.006 174.700 0.042 0.000 1.054 254 T CA 1.268 63.390 62.100 0.037 0.000 1.135 254 T CB -0.227 68.650 68.868 0.015 0.000 0.869 254 T HN -0.066 nan 8.240 nan 0.000 0.466 255 D N 1.120 121.578 120.400 0.097 0.000 2.144 255 D HA -0.018 4.622 4.640 -0.000 0.000 0.199 255 D C 1.962 178.432 176.300 0.283 0.000 0.984 255 D CA 0.625 54.758 54.000 0.220 0.000 0.834 255 D CB -0.403 40.597 40.800 0.334 0.000 0.955 255 D HN 0.268 nan 8.370 nan 0.000 0.465 256 L N 0.880 122.206 121.223 0.171 0.000 2.093 256 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 256 L C 2.009 178.947 176.870 0.114 0.000 1.085 256 L CA 0.988 55.910 54.840 0.137 0.000 0.755 256 L CB -0.391 41.715 42.059 0.077 0.000 0.904 256 L HN -0.045 nan 8.230 nan 0.000 0.435 257 I N -0.218 120.400 120.570 0.080 0.000 2.226 257 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 257 I C 2.636 178.788 176.117 0.058 0.000 1.100 257 I CA 1.455 62.786 61.300 0.052 0.000 1.374 257 I CB -1.865 36.151 38.000 0.026 0.000 1.057 257 I HN 0.293 nan 8.210 nan 0.000 0.413 258 A N 0.879 123.728 122.820 0.049 0.000 1.902 258 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 258 A C 2.593 180.288 177.584 0.186 0.000 1.181 258 A CA 1.926 53.972 52.037 0.014 0.000 0.623 258 A CB -0.780 18.075 19.000 -0.241 0.000 0.818 258 A HN 0.410 nan 8.150 nan 0.000 0.443 259 A N -0.018 123.006 122.820 0.339 0.000 1.908 259 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 259 A C 2.125 179.802 177.584 0.156 0.000 1.181 259 A CA 1.638 53.860 52.037 0.309 0.000 0.627 259 A CB -0.628 18.508 19.000 0.225 0.000 0.818 259 A HN 0.502 nan 8.150 nan 0.000 0.445 260 I N -1.040 119.597 120.570 0.112 0.000 2.142 260 I HA -0.268 3.902 4.170 -0.000 0.000 0.240 260 I C 2.660 178.814 176.117 0.063 0.000 1.078 260 I CA 1.835 63.177 61.300 0.071 0.000 1.343 260 I CB -0.260 37.771 38.000 0.053 0.000 1.046 260 I HN 0.350 nan 8.210 nan 0.000 0.405 261 R N 1.289 121.825 120.500 0.060 0.000 2.103 261 R HA -0.209 4.131 4.340 -0.000 0.000 0.242 261 R C 1.381 177.713 176.300 0.053 0.000 1.142 261 R CA 1.963 58.089 56.100 0.044 0.000 0.960 261 R CB -0.445 29.871 30.300 0.026 0.000 0.858 261 R HN 0.281 nan 8.270 nan 0.000 0.439 262 D N 0.078 120.527 120.400 0.082 0.000 2.339 262 D HA 0.005 4.644 4.640 -0.000 0.000 0.217 262 D C -0.260 176.087 176.300 0.079 0.000 1.050 262 D CA 0.581 54.634 54.000 0.088 0.000 0.856 262 D CB -0.133 40.750 40.800 0.139 0.000 0.922 262 D HN 0.306 nan 8.370 nan 0.000 0.518 263 D N 0.211 120.652 120.400 0.069 0.000 2.686 263 D HA -0.216 4.424 4.640 -0.000 0.000 0.235 263 D C 0.833 177.164 176.300 0.052 0.000 1.160 263 D CA 0.067 54.099 54.000 0.053 0.000 0.645 263 D CB -1.065 39.758 40.800 0.040 0.000 1.039 263 D HN 0.158 nan 8.370 nan 0.000 0.423 264 L N -0.254 121.008 121.223 0.066 0.000 2.341 264 L HA 0.211 4.551 4.340 -0.000 0.000 0.214 264 L C 1.003 177.874 176.870 0.003 0.000 1.115 264 L CA 1.525 56.392 54.840 0.044 0.000 0.820 264 L CB 0.229 42.327 42.059 0.065 0.000 0.944 264 L HN 0.702 nan 8.230 nan 0.000 0.452 265 C N -4.617 114.688 119.300 0.008 0.000 3.321 265 C HA 0.460 4.919 4.460 -0.000 0.000 0.329 265 C C 0.298 175.294 174.990 0.011 0.000 1.394 265 C CA -0.831 58.185 59.018 -0.004 0.000 1.291 265 C CB 0.839 28.562 27.740 -0.029 0.000 1.606 265 C HN 0.208 nan 8.230 nan 0.000 0.463 266 D N 0.268 120.676 120.400 0.014 0.000 2.398 266 D HA 0.398 5.038 4.640 -0.000 0.000 0.210 266 D C 0.681 176.996 176.300 0.025 0.000 1.094 266 D CA 0.956 54.970 54.000 0.022 0.000 0.839 266 D CB 1.346 42.164 40.800 0.031 0.000 0.963 266 D HN 1.108 nan 8.370 nan 0.000 0.506 267 G N 0.065 108.880 108.800 0.025 0.000 2.576 267 G HA2 0.440 4.400 3.960 -0.000 0.000 0.290 267 G HA3 0.440 4.400 3.960 -0.000 0.000 0.290 267 G C -2.031 172.880 174.900 0.019 0.000 1.442 267 G CA -0.476 44.641 45.100 0.028 0.000 0.792 267 G HN -0.006 nan 8.290 nan 0.000 0.491 268 V N -0.464 119.459 119.914 0.015 0.000 2.789 268 V HA 0.854 4.974 4.120 -0.000 0.000 0.311 268 V C 0.288 176.392 176.094 0.017 0.000 1.073 268 V CA 0.078 62.382 62.300 0.007 0.000 0.921 268 V CB 1.983 33.805 31.823 -0.001 0.000 1.009 268 V HN 1.543 nan 8.190 nan 0.000 0.426 269 G N 6.479 115.291 108.800 0.020 0.000 2.457 269 G HA2 0.513 4.473 3.960 -0.000 0.000 0.316 269 G HA3 0.513 4.473 3.960 -0.000 0.000 0.316 269 G C -0.601 174.307 174.900 0.014 0.000 1.030 269 G CA -0.452 44.664 45.100 0.026 0.000 1.073 269 G HN 0.717 nan 8.290 nan 0.000 0.430 270 L N 2.732 123.954 121.223 -0.002 0.000 2.260 270 L HA 0.342 4.682 4.340 -0.000 0.000 0.289 270 L C 0.273 177.138 176.870 -0.009 0.000 1.057 270 L CA -0.242 54.592 54.840 -0.010 0.000 0.811 270 L CB 1.021 43.059 42.059 -0.035 0.000 1.184 270 L HN 0.357 nan 8.230 nan 0.000 0.429 271 K N 2.519 122.925 120.400 0.010 0.000 2.274 271 K HA 0.258 4.578 4.320 -0.000 0.000 0.262 271 K C 0.814 177.422 176.600 0.013 0.000 0.961 271 K CA -0.635 55.657 56.287 0.008 0.000 0.833 271 K CB 2.624 35.138 32.500 0.024 0.000 1.102 271 K HN 0.270 nan 8.250 nan 0.000 0.436 272 V N 1.467 121.379 119.914 -0.002 0.000 2.250 272 V HA -0.320 3.800 4.120 -0.000 0.000 0.250 272 V C 2.140 178.258 176.094 0.039 0.000 1.060 272 V CA 2.638 64.937 62.300 -0.001 0.000 1.030 272 V CB -0.476 31.341 31.823 -0.011 0.000 0.643 272 V HN 0.956 nan 8.190 nan 0.000 0.445 273 S N -0.500 115.233 115.700 0.055 0.000 2.496 273 S HA -0.134 4.336 4.470 -0.000 0.000 0.224 273 S C 1.887 176.553 174.600 0.109 0.000 0.996 273 S CA 1.192 59.444 58.200 0.088 0.000 0.927 273 S CB -0.236 63.015 63.200 0.085 0.000 0.774 273 S HN 0.677 nan 8.310 nan 0.000 0.524 274 K N 0.858 121.322 120.400 0.106 0.000 2.076 274 K HA -0.019 4.301 4.320 -0.000 0.000 0.204 274 K C 2.053 178.721 176.600 0.113 0.000 1.051 274 K CA 1.113 57.475 56.287 0.124 0.000 0.949 274 K CB -0.110 32.475 32.500 0.141 0.000 0.726 274 K HN 0.242 nan 8.250 nan 0.000 0.443 275 Q N -0.659 119.197 119.800 0.092 0.000 2.187 275 Q HA 0.076 4.416 4.340 -0.000 0.000 0.199 275 Q C 1.307 177.399 176.000 0.153 0.000 0.957 275 Q CA 1.406 57.263 55.803 0.090 0.000 0.857 275 Q CB 0.503 29.256 28.738 0.025 0.000 0.929 275 Q HN 0.628 nan 8.270 nan 0.000 0.453 276 G N -1.090 107.811 108.800 0.169 0.000 2.198 276 G HA2 0.136 4.096 3.960 -0.000 0.000 0.156 276 G HA3 0.136 4.096 3.960 -0.000 0.000 0.156 276 G C 0.424 175.494 174.900 0.283 0.000 1.012 276 G CA -0.017 45.270 45.100 0.312 0.000 0.692 276 G HN 0.795 nan 8.290 nan 0.000 0.492 277 G N -0.848 108.019 108.800 0.112 0.000 2.331 277 G HA2 0.245 4.205 3.960 -0.000 0.000 0.479 277 G HA3 0.245 4.205 3.960 -0.000 0.000 0.479 277 G C 0.556 175.394 174.900 -0.102 0.000 1.262 277 G CA -0.097 45.039 45.100 0.061 0.000 1.029 277 G HN 0.695 nan 8.290 nan 0.000 0.487 278 I N 1.014 121.454 120.570 -0.217 0.000 2.252 278 I HA -0.070 4.100 4.170 -0.000 0.000 0.245 278 I C 3.062 178.843 176.117 -0.559 0.000 1.102 278 I CA 2.603 63.568 61.300 -0.558 0.000 1.385 278 I CB -2.036 35.245 38.000 -1.198 0.000 1.064 278 I HN 0.657 nan 8.210 nan 0.000 0.414 279 T N 2.858 117.225 114.554 -0.312 0.000 2.622 279 T HA -0.090 4.260 4.350 -0.000 0.000 0.266 279 T C -0.283 174.172 174.700 -0.409 0.000 1.047 279 T CA 2.024 64.004 62.100 -0.199 0.000 1.159 279 T CB -1.447 67.410 68.868 -0.018 0.000 0.863 279 T HN 0.307 nan 8.240 nan 0.000 0.422 280 P HA 0.023 nan 4.420 nan 0.000 0.221 280 P C 1.582 178.731 177.300 -0.252 0.000 1.150 280 P CA 0.899 63.721 63.100 -0.463 0.000 0.800 280 P CB -0.170 31.262 31.700 -0.448 0.000 0.787 281 M N -0.666 118.795 119.600 -0.232 0.000 2.149 281 M HA -0.091 4.389 4.480 -0.000 0.000 0.261 281 M C 2.318 178.500 176.300 -0.196 0.000 1.064 281 M CA 1.434 56.622 55.300 -0.187 0.000 1.102 281 M CB -1.399 31.081 32.600 -0.199 0.000 1.369 281 M HN 0.001 nan 8.290 nan 0.000 0.408 282 L N -1.087 119.987 121.223 -0.248 0.000 2.072 282 L HA -0.176 4.164 4.340 -0.000 0.000 0.205 282 L C 2.647 179.431 176.870 -0.143 0.000 1.079 282 L CA 0.955 55.670 54.840 -0.208 0.000 0.752 282 L CB -0.519 41.394 42.059 -0.244 0.000 0.906 282 L HN 0.272 nan 8.230 nan 0.000 0.436 283 R N -0.136 120.272 120.500 -0.153 0.000 2.073 283 R HA -0.176 4.164 4.340 -0.000 0.000 0.234 283 R C 2.287 178.537 176.300 -0.083 0.000 1.134 283 R CA 1.441 57.473 56.100 -0.113 0.000 0.952 283 R CB -0.298 29.916 30.300 -0.145 0.000 0.850 283 R HN 0.476 nan 8.270 nan 0.000 0.433 284 Q N -0.141 119.604 119.800 -0.090 0.000 2.172 284 Q HA -0.109 4.231 4.340 -0.000 0.000 0.200 284 Q C 2.136 178.104 176.000 -0.054 0.000 0.964 284 Q CA 0.916 56.686 55.803 -0.056 0.000 0.855 284 Q CB -0.053 28.657 28.738 -0.047 0.000 0.918 284 Q HN 0.252 nan 8.270 nan 0.000 0.444 285 R N 0.724 121.179 120.500 -0.075 0.000 2.075 285 R HA -0.115 4.225 4.340 -0.000 0.000 0.232 285 R C 2.128 178.397 176.300 -0.052 0.000 1.126 285 R CA 1.238 57.297 56.100 -0.069 0.000 0.963 285 R CB -0.206 30.040 30.300 -0.091 0.000 0.858 285 R HN 0.216 nan 8.270 nan 0.000 0.435 286 A N 0.999 123.787 122.820 -0.052 0.000 1.902 286 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 286 A C 2.129 179.700 177.584 -0.022 0.000 1.181 286 A CA 1.389 53.405 52.037 -0.035 0.000 0.623 286 A CB -0.452 18.527 19.000 -0.034 0.000 0.818 286 A HN 0.366 nan 8.150 nan 0.000 0.443 287 I N -0.339 120.219 120.570 -0.021 0.000 2.163 287 I HA -0.254 3.915 4.170 -0.000 0.000 0.240 287 I C 3.008 179.124 176.117 -0.003 0.000 1.081 287 I CA 1.095 62.391 61.300 -0.007 0.000 1.353 287 I CB -0.431 37.568 38.000 -0.002 0.000 1.054 287 I HN 0.342 nan 8.210 nan 0.000 0.407 288 A N 0.798 123.612 122.820 -0.010 0.000 1.908 288 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 288 A C 2.532 180.109 177.584 -0.011 0.000 1.181 288 A CA 1.993 54.024 52.037 -0.009 0.000 0.627 288 A CB -0.902 18.087 19.000 -0.019 0.000 0.818 288 A HN 0.450 nan 8.150 nan 0.000 0.445 289 A N -0.184 122.627 122.820 -0.016 0.000 1.902 289 A HA 0.160 4.480 4.320 -0.000 0.000 0.217 289 A C 2.498 180.086 177.584 0.008 0.000 1.181 289 A CA 2.073 54.106 52.037 -0.006 0.000 0.623 289 A CB -1.013 17.980 19.000 -0.010 0.000 0.818 289 A HN 1.105 nan 8.150 nan 0.000 0.443 290 A N -0.326 122.497 122.820 0.004 0.000 1.972 290 A HA 0.193 4.512 4.320 -0.000 0.000 0.219 290 A C 2.277 179.870 177.584 0.014 0.000 1.169 290 A CA 1.848 53.890 52.037 0.009 0.000 0.635 290 A CB -0.737 18.267 19.000 0.006 0.000 0.810 290 A HN 1.104 nan 8.150 nan 0.000 0.446 291 A N -1.650 121.177 122.820 0.013 0.000 2.238 291 A HA 0.407 4.727 4.320 -0.000 0.000 0.208 291 A C 1.798 179.392 177.584 0.017 0.000 1.177 291 A CA 1.138 53.185 52.037 0.016 0.000 0.804 291 A CB -1.038 17.973 19.000 0.018 0.000 0.823 291 A HN 1.855 nan 8.150 nan 0.000 0.482 292 G N -0.959 107.851 108.800 0.017 0.000 2.203 292 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.263 292 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.263 292 G C 0.176 175.067 174.900 -0.014 0.000 1.012 292 G CA 0.653 45.763 45.100 0.016 0.000 0.749 292 G HN 0.463 nan 8.290 nan 0.000 0.512 293 M N 0.663 120.253 119.600 -0.015 0.000 2.200 293 M HA 0.407 4.887 4.480 -0.000 0.000 0.355 293 M C 1.276 177.544 176.300 -0.053 0.000 1.283 293 M CA -0.417 54.870 55.300 -0.021 0.000 1.124 293 M CB 1.233 33.828 32.600 -0.007 0.000 1.625 293 M HN 0.369 nan 8.290 nan 0.000 0.463 294 V N 2.400 122.278 119.914 -0.061 0.000 3.051 294 V HA 0.433 4.553 4.120 -0.000 0.000 0.306 294 V C -0.279 175.766 176.094 -0.081 0.000 1.083 294 V CA -0.480 61.756 62.300 -0.107 0.000 1.104 294 V CB 0.763 32.512 31.823 -0.124 0.000 1.027 294 V HN 0.914 nan 8.190 nan 0.000 0.483 295 M N 3.295 122.820 119.600 -0.125 0.000 2.326 295 M HA 0.427 4.907 4.480 -0.000 0.000 0.292 295 M C -0.552 175.669 176.300 -0.132 0.000 1.081 295 M CA -0.183 55.061 55.300 -0.093 0.000 0.919 295 M CB 2.228 34.775 32.600 -0.088 0.000 1.634 295 M HN 0.774 nan 8.290 nan 0.000 0.451 296 S N 2.153 117.810 115.700 -0.073 0.000 2.442 296 S HA 0.624 5.094 4.470 -0.000 0.000 0.297 296 S C -0.772 173.799 174.600 -0.048 0.000 1.131 296 S CA -0.615 57.541 58.200 -0.072 0.000 1.092 296 S CB 0.786 64.017 63.200 0.052 0.000 0.998 296 S HN 0.509 nan 8.310 nan 0.000 0.478 297 V N 6.786 126.660 119.914 -0.066 0.000 2.348 297 V HA 0.435 4.555 4.120 -0.000 0.000 0.270 297 V C 0.195 176.268 176.094 -0.034 0.000 1.037 297 V CA -0.164 62.100 62.300 -0.061 0.000 0.872 297 V CB 0.678 32.449 31.823 -0.086 0.000 1.002 297 V HN 0.904 nan 8.190 nan 0.000 0.464 298 Q N 2.712 122.496 119.800 -0.027 0.000 2.943 298 Q HA 0.617 4.957 4.340 -0.000 0.000 0.328 298 Q C -1.417 174.569 176.000 -0.023 0.000 0.934 298 Q CA -0.945 54.847 55.803 -0.017 0.000 0.782 298 Q CB 2.453 31.174 28.738 -0.027 0.000 1.470 298 Q HN 0.642 nan 8.270 nan 0.000 0.503 299 D N -1.117 119.259 120.400 -0.040 0.000 2.610 299 D HA 0.227 4.867 4.640 -0.000 0.000 0.271 299 D C 0.330 176.552 176.300 -0.130 0.000 1.174 299 D CA -0.058 53.912 54.000 -0.049 0.000 0.949 299 D CB 1.908 42.698 40.800 -0.016 0.000 1.430 299 D HN 0.585 nan 8.370 nan 0.000 0.467 300 T N -1.412 113.058 114.554 -0.141 0.000 2.674 300 T HA 0.117 4.467 4.350 -0.000 0.000 0.265 300 T C 1.039 175.563 174.700 -0.294 0.000 1.039 300 T CA 1.021 62.939 62.100 -0.303 0.000 1.150 300 T CB -0.042 68.733 68.868 -0.155 0.000 0.864 300 T HN 0.284 nan 8.240 nan 0.000 0.427 301 V N -1.147 118.654 119.914 -0.187 0.000 3.216 301 V HA 0.617 4.737 4.120 -0.000 0.000 0.273 301 V C -0.901 175.113 176.094 -0.134 0.000 1.664 301 V CA -0.048 62.113 62.300 -0.232 0.000 1.021 301 V CB 1.545 33.048 31.823 -0.534 0.000 1.250 301 V HN 1.007 nan 8.190 nan 0.000 0.463 302 G N 1.559 110.307 108.800 -0.086 0.000 2.488 302 G HA2 0.646 4.606 3.960 -0.000 0.000 0.301 302 G HA3 0.646 4.606 3.960 -0.000 0.000 0.301 302 G C -0.436 174.472 174.900 0.014 0.000 1.339 302 G CA 0.308 45.399 45.100 -0.015 0.000 0.803 302 G HN 1.722 nan 8.290 nan 0.000 0.482 303 S N -0.965 114.757 115.700 0.036 0.000 2.481 303 S HA 0.278 4.747 4.470 -0.000 0.000 0.267 303 S C 1.366 176.008 174.600 0.069 0.000 1.174 303 S CA 0.452 58.673 58.200 0.035 0.000 1.027 303 S CB 0.519 63.731 63.200 0.020 0.000 1.117 303 S HN 0.496 nan 8.310 nan 0.000 0.495 304 Q N 0.047 119.883 119.800 0.061 0.000 2.291 304 Q HA 0.233 4.573 4.340 -0.000 0.000 0.205 304 Q C 1.868 177.943 176.000 0.126 0.000 0.970 304 Q CA 1.193 57.071 55.803 0.124 0.000 0.876 304 Q CB -0.659 28.123 28.738 0.073 0.000 0.935 304 Q HN 0.675 nan 8.270 nan 0.000 0.455 305 I N -0.519 120.089 120.570 0.064 0.000 2.286 305 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 305 I C 2.340 178.511 176.117 0.090 0.000 1.104 305 I CA 1.211 62.548 61.300 0.061 0.000 1.397 305 I CB -0.375 37.651 38.000 0.044 0.000 1.072 305 I HN 0.203 nan 8.210 nan 0.000 0.417 306 S N 1.097 116.855 115.700 0.096 0.000 2.355 306 S HA -0.221 4.248 4.470 -0.000 0.000 0.222 306 S C 2.171 176.845 174.600 0.124 0.000 1.031 306 S CA 1.007 59.263 58.200 0.092 0.000 0.993 306 S CB -0.548 62.696 63.200 0.073 0.000 0.859 306 S HN 0.403 nan 8.310 nan 0.000 0.453 307 F N 2.899 122.847 119.950 -0.004 0.000 2.120 307 F HA -0.025 4.502 4.527 -0.000 0.000 0.300 307 F C 2.420 178.217 175.800 -0.005 0.000 1.095 307 F CA 0.972 58.965 58.000 -0.013 0.000 1.249 307 F CB -1.224 37.766 39.000 -0.017 0.000 0.995 307 F HN 0.312 nan 8.300 nan 0.000 0.480 308 A N 0.315 123.098 122.820 -0.062 0.000 1.892 308 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 308 A C 2.479 180.035 177.584 -0.047 0.000 1.188 308 A CA 2.383 54.362 52.037 -0.097 0.000 0.631 308 A CB -1.622 17.413 19.000 0.058 0.000 0.822 308 A HN 0.508 nan 8.150 nan 0.000 0.447 309 A N -0.450 122.361 122.820 -0.014 0.000 1.930 309 A HA -0.009 4.311 4.320 -0.000 0.000 0.217 309 A C 2.114 179.649 177.584 -0.082 0.000 1.175 309 A CA 1.367 53.391 52.037 -0.022 0.000 0.627 309 A CB -0.600 18.391 19.000 -0.015 0.000 0.815 309 A HN 0.488 nan 8.150 nan 0.000 0.443 310 I N -0.791 119.717 120.570 -0.103 0.000 2.151 310 I HA -0.268 3.902 4.170 -0.000 0.000 0.243 310 I C 2.426 178.416 176.117 -0.211 0.000 1.080 310 I CA 1.426 62.654 61.300 -0.120 0.000 1.339 310 I CB -0.233 37.741 38.000 -0.044 0.000 1.039 310 I HN 0.395 nan 8.210 nan 0.000 0.409 311 L N -0.181 120.805 121.223 -0.394 0.000 2.072 311 L HA -0.186 4.154 4.340 -0.000 0.000 0.205 311 L C 2.563 179.211 176.870 -0.370 0.000 1.079 311 L CA 1.946 56.479 54.840 -0.511 0.000 0.752 311 L CB -0.959 40.551 42.059 -0.915 0.000 0.906 311 L HN 0.251 nan 8.230 nan 0.000 0.436 312 H N -0.711 118.211 119.070 -0.246 0.000 2.357 312 H HA -0.055 4.501 4.556 -0.000 0.000 0.301 312 H C 2.321 177.545 175.328 -0.173 0.000 1.082 312 H CA 1.948 57.888 56.048 -0.179 0.000 1.342 312 H CB 0.028 29.702 29.762 -0.147 0.000 1.389 312 H HN 0.331 nan 8.280 nan 0.000 0.511 313 L N 0.051 121.227 121.223 -0.077 0.000 2.027 313 L HA -0.133 4.207 4.340 -0.000 0.000 0.206 313 L C 2.916 179.711 176.870 -0.125 0.000 1.074 313 L CA 0.949 55.712 54.840 -0.129 0.000 0.745 313 L CB -0.436 41.528 42.059 -0.157 0.000 0.898 313 L HN 0.192 nan 8.230 nan 0.000 0.433 314 A N -0.583 122.156 122.820 -0.135 0.000 1.902 314 A HA -0.290 4.029 4.320 -0.000 0.000 0.217 314 A C 2.182 179.691 177.584 -0.126 0.000 1.181 314 A CA 1.842 53.800 52.037 -0.132 0.000 0.623 314 A CB -0.531 18.385 19.000 -0.140 0.000 0.818 314 A HN 0.396 nan 8.150 nan 0.000 0.443 315 Q N 0.541 120.258 119.800 -0.137 0.000 2.364 315 Q HA -0.076 4.264 4.340 -0.000 0.000 0.207 315 Q C 1.731 177.682 176.000 -0.083 0.000 0.970 315 Q CA 1.680 57.411 55.803 -0.120 0.000 0.888 315 Q CB -0.301 28.349 28.738 -0.147 0.000 0.951 315 Q HN 0.727 nan 8.270 nan 0.000 0.469 316 S N -2.492 113.162 115.700 -0.078 0.000 2.554 316 S HA 0.225 4.695 4.470 -0.000 0.000 0.226 316 S C 0.179 174.737 174.600 -0.070 0.000 0.980 316 S CA -0.501 57.661 58.200 -0.063 0.000 0.939 316 S CB 0.405 63.571 63.200 -0.058 0.000 0.832 316 S HN 0.051 nan 8.310 nan 0.000 0.486 317 T N 5.007 119.512 114.554 -0.081 0.000 2.806 317 T HA 0.442 4.792 4.350 -0.000 0.000 0.290 317 T C -2.793 171.868 174.700 -0.065 0.000 0.966 317 T CA -1.241 60.811 62.100 -0.079 0.000 1.060 317 T CB 1.022 69.832 68.868 -0.096 0.000 0.927 317 T HN 0.099 nan 8.240 nan 0.000 0.485 318 P HA 0.149 nan 4.420 nan 0.000 0.262 318 P C 0.637 177.919 177.300 -0.029 0.000 1.182 318 P CA -0.229 62.858 63.100 -0.022 0.000 0.761 318 P CB 0.573 32.278 31.700 0.008 0.000 0.795 319 R N 2.892 123.378 120.500 -0.023 0.000 2.115 319 R HA -0.169 4.171 4.340 -0.000 0.000 0.230 319 R C 1.954 178.236 176.300 -0.031 0.000 1.111 319 R CA 1.598 57.671 56.100 -0.045 0.000 0.976 319 R CB -1.534 28.743 30.300 -0.039 0.000 0.870 319 R HN 0.602 nan 8.270 nan 0.000 0.445 320 H N -0.333 118.688 119.070 -0.081 0.000 2.353 320 H HA -0.086 4.470 4.556 -0.000 0.000 0.298 320 H C 1.390 176.663 175.328 -0.091 0.000 1.103 320 H CA 2.246 58.249 56.048 -0.074 0.000 1.293 320 H CB -0.062 29.668 29.762 -0.053 0.000 1.372 320 H HN 0.220 nan 8.280 nan 0.000 0.501 321 L N -0.364 120.751 121.223 -0.179 0.000 2.513 321 L HA 0.133 4.473 4.340 -0.000 0.000 0.222 321 L C 0.349 177.082 176.870 -0.228 0.000 1.096 321 L CA -0.362 54.334 54.840 -0.240 0.000 0.857 321 L CB 0.198 42.176 42.059 -0.135 0.000 1.026 321 L HN 0.171 nan 8.230 nan 0.000 0.469 322 L N 1.031 122.131 121.223 -0.204 0.000 2.380 322 L HA 0.180 4.519 4.340 -0.000 0.000 0.273 322 L C 0.181 176.834 176.870 -0.361 0.000 1.138 322 L CA 0.457 55.158 54.840 -0.231 0.000 0.832 322 L CB 0.288 42.240 42.059 -0.177 0.000 1.124 322 L HN 0.011 nan 8.230 nan 0.000 0.454 323 R N 4.288 124.515 120.500 -0.456 0.000 2.748 323 R HA 0.384 4.724 4.340 -0.000 0.000 0.283 323 R C -1.043 174.934 176.300 -0.539 0.000 1.507 323 R CA -0.287 55.323 56.100 -0.816 0.000 1.666 323 R CB -0.362 29.081 30.300 -1.430 0.000 1.237 323 R HN 0.891 nan 8.270 nan 0.000 0.633 324 C N -0.633 118.474 119.300 -0.322 0.000 0.168 324 C HA -0.084 4.376 4.460 -0.000 0.000 0.017 324 C C 0.403 175.330 174.990 -0.106 0.000 0.171 324 C CA -0.671 58.246 59.018 -0.168 0.000 0.499 324 C CB -0.689 26.998 27.740 -0.087 0.000 3.212 324 C HN 0.781 nan 8.230 nan 0.000 1.118 325 A N 1.268 124.053 122.820 -0.060 0.000 2.350 325 A HA 0.790 5.110 4.320 -0.000 0.000 0.324 325 A C -0.774 176.846 177.584 0.060 0.000 1.118 325 A CA -0.451 51.577 52.037 -0.014 0.000 0.783 325 A CB 0.964 19.948 19.000 -0.027 0.000 1.236 325 A HN 1.754 nan 8.150 nan 0.000 0.457 326 L N 1.739 123.014 121.223 0.087 0.000 2.361 326 L HA 0.307 4.647 4.340 -0.000 0.000 0.278 326 L C -0.293 176.699 176.870 0.203 0.000 1.113 326 L CA 0.070 54.978 54.840 0.114 0.000 0.849 326 L CB 0.610 42.702 42.059 0.055 0.000 1.155 326 L HN 0.642 nan 8.230 nan 0.000 0.452 327 D N 2.809 123.289 120.400 0.134 0.000 2.393 327 D HA 0.067 4.706 4.640 -0.000 0.000 0.232 327 D C 1.205 177.412 176.300 -0.155 0.000 1.192 327 D CA 0.269 54.169 54.000 -0.167 0.000 0.882 327 D CB 1.105 41.762 40.800 -0.238 0.000 1.038 327 D HN 0.750 nan 8.370 nan 0.000 0.499 328 T N 1.435 115.875 114.554 -0.190 0.000 2.962 328 T HA -0.126 4.224 4.350 -0.000 0.000 0.270 328 T C 1.693 176.322 174.700 -0.118 0.000 1.088 328 T CA 0.604 62.651 62.100 -0.088 0.000 1.127 328 T CB -0.057 68.806 68.868 -0.008 0.000 0.883 328 T HN 0.340 nan 8.240 nan 0.000 0.493 329 R N 1.288 121.633 120.500 -0.259 0.000 2.193 329 R HA 0.163 4.503 4.340 -0.000 0.000 0.229 329 R C 2.585 178.863 176.300 -0.036 0.000 1.110 329 R CA 1.098 57.104 56.100 -0.158 0.000 0.988 329 R CB -0.452 29.702 30.300 -0.242 0.000 0.871 329 R HN 0.538 nan 8.270 nan 0.000 0.458 330 A N 0.053 122.893 122.820 0.033 0.000 2.218 330 A HA 0.067 4.387 4.320 -0.000 0.000 0.209 330 A C 1.811 179.448 177.584 0.089 0.000 1.168 330 A CA 0.486 52.583 52.037 0.099 0.000 0.804 330 A CB -0.050 19.077 19.000 0.210 0.000 0.834 330 A HN 0.160 nan 8.150 nan 0.000 0.482 331 M N -0.747 118.887 119.600 0.056 0.000 2.545 331 M HA 0.088 4.568 4.480 -0.000 0.000 0.264 331 M C 1.019 177.376 176.300 0.095 0.000 1.155 331 M CA 1.108 56.447 55.300 0.064 0.000 1.162 331 M CB 0.360 32.952 32.600 -0.014 0.000 1.330 331 M HN 0.440 nan 8.290 nan 0.000 0.479 332 T N -3.247 111.348 114.554 0.068 0.000 2.901 332 T HA 0.285 4.634 4.350 -0.000 0.000 0.293 332 T C 0.313 175.041 174.700 0.047 0.000 1.084 332 T CA -0.596 61.556 62.100 0.087 0.000 1.008 332 T CB 2.303 71.243 68.868 0.120 0.000 1.170 332 T HN -0.144 nan 8.240 nan 0.000 0.509 333 T N 0.995 115.576 114.554 0.045 0.000 3.086 333 T HA 0.495 4.845 4.350 -0.000 0.000 0.250 333 T C 0.933 175.643 174.700 0.017 0.000 1.074 333 T CA 0.287 62.403 62.100 0.025 0.000 0.988 333 T CB -0.776 68.107 68.868 0.024 0.000 0.988 333 T HN 0.968 nan 8.240 nan 0.000 0.530 334 A N 1.489 124.323 122.820 0.023 0.000 2.483 334 A HA 0.326 4.646 4.320 -0.000 0.000 0.238 334 A C 0.246 177.830 177.584 -0.000 0.000 1.070 334 A CA 0.106 52.152 52.037 0.015 0.000 0.770 334 A CB 0.256 19.272 19.000 0.027 0.000 1.008 334 A HN 0.310 nan 8.150 nan 0.000 0.497 335 E N 2.705 122.899 120.200 -0.009 0.000 3.666 335 E HA 0.230 4.580 4.350 -0.000 0.000 0.230 335 E C 0.009 176.585 176.600 -0.040 0.000 1.235 335 E CA -0.038 56.349 56.400 -0.021 0.000 1.096 335 E CB 0.627 30.317 29.700 -0.018 0.000 1.287 335 E HN 0.676 nan 8.360 nan 0.000 0.406 336 L N -0.391 120.801 121.223 -0.052 0.000 2.354 336 L HA 0.331 4.671 4.340 -0.000 0.000 0.212 336 L C 0.960 177.738 176.870 -0.154 0.000 1.091 336 L CA 0.444 55.227 54.840 -0.096 0.000 0.828 336 L CB 0.263 42.268 42.059 -0.089 0.000 0.973 336 L HN 0.164 nan 8.230 nan 0.000 0.461 337 A N -0.463 122.286 122.820 -0.119 0.000 2.593 337 A HA 0.576 4.896 4.320 -0.000 0.000 0.290 337 A C -1.142 176.402 177.584 -0.067 0.000 1.126 337 A CA -0.564 51.391 52.037 -0.136 0.000 0.695 337 A CB 1.344 20.234 19.000 -0.184 0.000 1.290 337 A HN 0.032 nan 8.150 nan 0.000 0.414 338 E N -0.200 119.966 120.200 -0.058 0.000 2.216 338 E HA 0.605 4.955 4.350 -0.000 0.000 0.279 338 E C -1.423 175.176 176.600 -0.000 0.000 0.997 338 E CA -0.276 56.111 56.400 -0.021 0.000 0.817 338 E CB 2.085 31.773 29.700 -0.019 0.000 1.096 338 E HN 0.488 nan 8.360 nan 0.000 0.393 339 I N 2.019 122.606 120.570 0.028 0.000 2.607 339 I HA 0.145 4.315 4.170 -0.000 0.000 0.290 339 I C -1.595 174.552 176.117 0.050 0.000 1.129 339 I CA -0.586 60.743 61.300 0.048 0.000 1.042 339 I CB 1.841 39.891 38.000 0.084 0.000 1.242 339 I HN 0.358 nan 8.210 nan 0.000 0.421 340 D N 6.967 127.387 120.400 0.033 0.000 2.468 340 D HA 0.609 5.249 4.640 -0.000 0.000 0.218 340 D C -0.628 175.685 176.300 0.022 0.000 1.155 340 D CA 0.074 54.089 54.000 0.025 0.000 0.924 340 D CB 0.913 41.721 40.800 0.014 0.000 1.029 340 D HN 0.579 nan 8.370 nan 0.000 0.515 341 A N 4.771 127.620 122.820 0.049 0.000 3.307 341 A HA 0.362 4.682 4.320 -0.000 0.000 0.289 341 A C -2.620 175.006 177.584 0.069 0.000 1.138 341 A CA -0.957 51.111 52.037 0.052 0.000 0.860 341 A CB 0.507 19.544 19.000 0.062 0.000 1.318 341 A HN 0.356 nan 8.150 nan 0.000 0.551 342 P HA 0.431 nan 4.420 nan 0.000 0.274 342 P C -0.565 176.723 177.300 -0.020 0.000 1.246 342 P CA -0.339 62.762 63.100 0.002 0.000 0.795 342 P CB 0.866 32.564 31.700 -0.005 0.000 1.006 343 L N 2.506 123.700 121.223 -0.048 0.000 2.361 343 L HA 0.349 4.689 4.340 -0.000 0.000 0.278 343 L C 1.212 178.051 176.870 -0.051 0.000 1.113 343 L CA 0.755 55.547 54.840 -0.081 0.000 0.849 343 L CB -0.481 41.496 42.059 -0.136 0.000 1.155 343 L HN 0.539 nan 8.230 nan 0.000 0.452 344 R N 1.686 122.156 120.500 -0.050 0.000 2.664 344 R HA 0.319 4.659 4.340 -0.000 0.000 0.260 344 R C -1.300 174.979 176.300 -0.036 0.000 1.062 344 R CA -0.805 55.275 56.100 -0.033 0.000 0.902 344 R CB 1.023 31.309 30.300 -0.023 0.000 1.258 344 R HN 0.472 nan 8.270 nan 0.000 0.465 345 D N 0.974 121.358 120.400 -0.027 0.000 2.870 345 D HA -0.191 4.449 4.640 -0.000 0.000 0.228 345 D C 0.886 177.166 176.300 -0.033 0.000 1.147 345 D CA 2.282 56.267 54.000 -0.025 0.000 0.757 345 D CB -1.120 39.664 40.800 -0.025 0.000 1.091 345 D HN 1.174 nan 8.370 nan 0.000 0.429 346 G N -1.717 107.061 108.800 -0.037 0.000 2.232 346 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.226 346 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.226 346 G C 0.642 175.498 174.900 -0.074 0.000 0.996 346 G CA 0.685 45.758 45.100 -0.045 0.000 0.626 346 G HN 1.343 nan 8.290 nan 0.000 0.509 347 G N -0.830 107.919 108.800 -0.085 0.000 2.512 347 G HA2 0.736 4.696 3.960 -0.000 0.000 0.186 347 G HA3 0.736 4.696 3.960 -0.000 0.000 0.186 347 G C -0.837 174.005 174.900 -0.097 0.000 1.189 347 G CA 1.063 46.092 45.100 -0.118 0.000 0.994 347 G HN 1.813 nan 8.290 nan 0.000 0.506 348 A N -0.525 122.246 122.820 -0.081 0.000 2.350 348 A HA 0.847 5.167 4.320 -0.000 0.000 0.324 348 A C -0.307 177.228 177.584 -0.082 0.000 1.118 348 A CA -0.223 51.789 52.037 -0.042 0.000 0.783 348 A CB 1.589 20.630 19.000 0.068 0.000 1.236 348 A HN 1.197 nan 8.150 nan 0.000 0.457 349 S N 0.812 116.458 115.700 -0.089 0.000 2.473 349 S HA 0.648 5.118 4.470 -0.000 0.000 0.307 349 S C 0.294 174.785 174.600 -0.182 0.000 1.094 349 S CA -0.227 57.900 58.200 -0.122 0.000 1.070 349 S CB 1.590 64.740 63.200 -0.084 0.000 1.019 349 S HN 1.354 nan 8.310 nan 0.000 0.480 350 A N 4.912 127.571 122.820 -0.269 0.000 2.531 350 A HA 0.450 4.770 4.320 -0.000 0.000 0.236 350 A C -1.895 175.540 177.584 -0.247 0.000 1.062 350 A CA -0.786 50.980 52.037 -0.452 0.000 0.760 350 A CB -0.567 18.021 19.000 -0.687 0.000 0.995 350 A HN 0.539 nan 8.150 nan 0.000 0.501 351 P HA 0.113 nan 4.420 nan 0.000 0.273 351 P C 0.512 177.846 177.300 0.057 0.000 1.250 351 P CA 0.184 63.269 63.100 -0.025 0.000 0.793 351 P CB 0.873 32.589 31.700 0.026 0.000 1.011 352 S N -2.296 113.434 115.700 0.049 0.000 2.524 352 S HA 0.083 4.553 4.470 -0.000 0.000 0.215 352 S C 0.127 174.763 174.600 0.059 0.000 0.986 352 S CA -0.350 57.883 58.200 0.055 0.000 0.911 352 S CB -0.693 62.524 63.200 0.027 0.000 0.805 352 S HN 0.306 nan 8.310 nan 0.000 0.501 353 D N 4.126 124.564 120.400 0.062 0.000 2.423 353 D HA 0.294 4.934 4.640 -0.000 0.000 0.238 353 D C -2.573 173.756 176.300 0.047 0.000 1.142 353 D CA -0.811 53.220 54.000 0.051 0.000 0.884 353 D CB -0.008 40.823 40.800 0.053 0.000 1.199 353 D HN 0.174 nan 8.370 nan 0.000 0.438 354 P HA 0.150 nan 4.420 nan 0.000 0.266 354 P C 0.702 178.007 177.300 0.008 0.000 1.193 354 P CA 0.629 63.740 63.100 0.019 0.000 0.770 354 P CB 0.574 32.288 31.700 0.023 0.000 0.836 355 G N 1.336 110.120 108.800 -0.027 0.000 2.542 355 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.235 355 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.235 355 G C 0.671 175.477 174.900 -0.156 0.000 1.286 355 G CA -0.069 45.006 45.100 -0.041 0.000 0.904 355 G HN 0.458 nan 8.290 nan 0.000 0.577 356 L N 1.665 122.843 121.223 -0.075 0.000 2.291 356 L HA 0.288 4.628 4.340 -0.000 0.000 0.214 356 L C 2.439 179.366 176.870 0.096 0.000 1.120 356 L CA 1.478 56.283 54.840 -0.059 0.000 0.799 356 L CB -0.573 41.521 42.059 0.059 0.000 0.925 356 L HN 2.245 nan 8.230 nan 0.000 0.446 357 G N 0.476 109.324 108.800 0.079 0.000 2.149 357 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.235 357 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.235 357 G C -0.078 174.863 174.900 0.069 0.000 1.018 357 G CA -0.220 44.937 45.100 0.096 0.000 0.728 357 G HN 0.195 nan 8.290 nan 0.000 0.508 358 L N -0.575 120.680 121.223 0.053 0.000 2.343 358 L HA 0.669 5.009 4.340 -0.000 0.000 0.275 358 L C 0.957 177.814 176.870 -0.022 0.000 1.056 358 L CA -0.981 53.860 54.840 0.002 0.000 0.804 358 L CB 1.300 43.334 42.059 -0.042 0.000 1.203 358 L HN 0.102 nan 8.230 nan 0.000 0.440 359 R N 1.865 122.334 120.500 -0.051 0.000 2.239 359 R HA 0.407 4.747 4.340 -0.000 0.000 0.332 359 R C -1.104 175.104 176.300 -0.154 0.000 0.988 359 R CA -0.600 55.459 56.100 -0.068 0.000 0.859 359 R CB 1.355 31.635 30.300 -0.034 0.000 1.148 359 R HN 0.293 nan 8.270 nan 0.000 0.482 360 V N 3.179 122.935 119.914 -0.263 0.000 2.488 360 V HA -0.010 4.110 4.120 -0.000 0.000 0.277 360 V C 0.782 176.703 176.094 -0.288 0.000 1.046 360 V CA -0.477 61.551 62.300 -0.454 0.000 0.986 360 V CB 0.993 32.160 31.823 -1.093 0.000 0.989 360 V HN 0.637 nan 8.190 nan 0.000 0.475 361 N N 3.919 122.474 118.700 -0.240 0.000 2.950 361 N HA -0.016 4.724 4.740 -0.000 0.000 0.313 361 N C 1.394 176.809 175.510 -0.158 0.000 1.213 361 N CA 0.279 53.238 53.050 -0.151 0.000 1.184 361 N CB -0.574 37.845 38.487 -0.113 0.000 1.454 361 N HN 0.569 nan 8.380 nan 0.000 0.532 362 R N 0.331 120.752 120.500 -0.132 0.000 2.328 362 R HA -0.046 4.294 4.340 -0.000 0.000 0.207 362 R C 0.112 176.418 176.300 0.010 0.000 1.056 362 R CA 1.037 57.102 56.100 -0.059 0.000 1.016 362 R CB 0.312 30.655 30.300 0.072 0.000 0.872 362 R HN 0.287 nan 8.270 nan 0.000 0.471 363 D N -0.585 119.813 120.400 -0.003 0.000 2.327 363 D HA 0.043 4.683 4.640 -0.000 0.000 0.205 363 D C 0.958 177.265 176.300 0.011 0.000 0.989 363 D CA 0.830 54.841 54.000 0.019 0.000 0.873 363 D CB 0.509 41.317 40.800 0.014 0.000 0.955 363 D HN 0.309 nan 8.370 nan 0.000 0.515 364 A N 0.256 123.065 122.820 -0.018 0.000 2.275 364 A HA 0.166 4.486 4.320 -0.000 0.000 0.212 364 A C 1.813 179.390 177.584 -0.012 0.000 1.201 364 A CA -0.054 51.974 52.037 -0.015 0.000 0.843 364 A CB -0.275 18.707 19.000 -0.031 0.000 0.873 364 A HN 0.138 nan 8.150 nan 0.000 0.492 365 L N -0.881 120.331 121.223 -0.018 0.000 2.492 365 L HA 0.232 4.572 4.340 -0.000 0.000 0.223 365 L C 1.316 178.279 176.870 0.156 0.000 1.132 365 L CA 0.628 55.468 54.840 0.001 0.000 0.850 365 L CB -0.886 41.056 42.059 -0.194 0.000 0.966 365 L HN 0.573 nan 8.230 nan 0.000 0.454 366 G N 0.403 109.284 108.800 0.136 0.000 2.746 366 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.685 366 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.685 366 G C -0.098 174.916 174.900 0.190 0.000 1.350 366 G CA -0.277 44.909 45.100 0.144 0.000 0.837 366 G HN 0.088 nan 8.290 nan 0.000 0.564 367 T N 1.464 116.087 114.554 0.115 0.000 2.928 367 T HA 0.494 4.844 4.350 -0.000 0.000 0.305 367 T C -1.515 173.213 174.700 0.046 0.000 1.035 367 T CA -0.104 62.045 62.100 0.083 0.000 1.145 367 T CB 0.220 69.112 68.868 0.039 0.000 0.963 367 T HN 0.550 nan 8.240 nan 0.000 0.545 368 P HA 0.043 nan 4.420 nan 0.000 0.265 368 P C 1.011 178.229 177.300 -0.136 0.000 1.187 368 P CA -0.288 62.664 63.100 -0.246 0.000 0.766 368 P CB 0.408 31.939 31.700 -0.282 0.000 0.820 369 V N -0.533 119.305 119.914 -0.125 0.000 2.951 369 V HA 0.126 4.246 4.120 -0.000 0.000 0.255 369 V C 0.631 176.661 176.094 -0.107 0.000 1.088 369 V CA 1.343 63.601 62.300 -0.070 0.000 1.109 369 V CB -0.959 30.853 31.823 -0.019 0.000 0.724 369 V HN 0.464 nan 8.190 nan 0.000 0.471 370 K N -0.553 119.750 120.400 -0.162 0.000 2.578 370 K HA 0.616 4.936 4.320 -0.000 0.000 0.269 370 K C -1.171 175.217 176.600 -0.352 0.000 0.941 370 K CA 0.050 56.173 56.287 -0.274 0.000 0.847 370 K CB 2.119 34.454 32.500 -0.274 0.000 1.397 370 K HN 0.222 nan 8.250 nan 0.000 0.422 371 T N 2.768 117.020 114.554 -0.504 0.000 2.900 371 T HA 0.703 5.053 4.350 -0.000 0.000 0.295 371 T C -1.088 173.256 174.700 -0.593 0.000 1.044 371 T CA -0.455 61.415 62.100 -0.383 0.000 0.995 371 T CB 0.475 69.227 68.868 -0.192 0.000 1.072 371 T HN 0.332 nan 8.240 nan 0.000 0.473 372 F N 0.000 119.924 119.950 -0.043 0.000 2.286 372 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 372 F CA 0.000 57.978 58.000 -0.036 0.000 1.383 372 F CB 0.000 38.979 39.000 -0.035 0.000 1.145 372 F HN 0.000 nan 8.300 nan 0.000 0.574