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 1m04_1_A DATA FIRST_RESID 8 DATA SEQUENCE DRKAPVRPTP LDRVIPAPAS VDPGGAPYRI TRGTHIRVDD SREARRVGDY DATA SEQUENCE LADLLRPATG YRLPVTAHGH GGIRLRLAGG PYGDEGYRLD SGPAGVTITA DATA SEQUENCE RKAAGLFHGV QTLRQLLPPA VEKDSAQPGP WLVAGGTIED TPRYAWRSAM DATA SEQUENCE LDVSRHFFGV DEVKRYIDRV ARYKYNKLHL HLSDDQGWRI AIDSWPRLAT DATA SEQUENCE YGGSTEVGGG PGGYYTKAEY KEIVRYAASR HLEVVPEIDM PGHTNAALAS DATA SEQUENCE YAELNcDGVA PPLYTGTKVG FSSLcVDKDV TYDFVDDVIG ELAALTPGRY DATA SEQUENCE LHIGGNEAHS TPKADFVAFM KRVQPIVAKY GKTVVGWHQL AGAEPVEGAL DATA SEQUENCE VQYWGLDRTG DAEKAEVAEA ARNGTGLILS PADRTYLDMK YTKDTPLGLS DATA SEQUENCE WAGYVEVQRS YDWDPAGYLP GAPADAVRGV EAPLWTETLS DPDQLDYMAF DATA SEQUENCE PRLPGVAELG WSPASTHDWD TYKVRLAAQA PYWEAAGIDF YRSPQVPWT 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.256 176.300 -0.073 0.000 2.045 8 D CA 0.000 53.962 54.000 -0.064 0.000 0.868 8 D CB 0.000 40.760 40.800 -0.066 0.000 0.688 9 R N 0.702 121.164 120.500 -0.065 0.000 2.073 9 R HA -0.074 4.265 4.340 -0.002 0.000 0.234 9 R C 1.467 177.698 176.300 -0.115 0.000 1.134 9 R CA 1.444 57.501 56.100 -0.072 0.000 0.952 9 R CB 0.045 30.317 30.300 -0.048 0.000 0.850 9 R HN -0.007 nan 8.270 nan 0.000 0.433 10 K N 0.322 120.653 120.400 -0.115 0.000 2.057 10 K HA 0.022 4.341 4.320 -0.002 0.000 0.206 10 K C 0.664 177.159 176.600 -0.176 0.000 1.050 10 K CA 1.307 57.505 56.287 -0.148 0.000 0.935 10 K CB 0.327 32.761 32.500 -0.110 0.000 0.715 10 K HN 0.119 nan 8.250 nan 0.000 0.439 11 A N 1.572 124.299 122.820 -0.156 0.000 2.842 11 A HA 0.417 4.736 4.320 -0.002 0.000 0.339 11 A C -2.656 174.835 177.584 -0.155 0.000 1.177 11 A CA -1.619 50.307 52.037 -0.185 0.000 0.797 11 A CB 0.094 18.977 19.000 -0.195 0.000 1.094 11 A HN -0.062 nan 8.150 nan 0.000 0.474 12 P HA 0.071 nan 4.420 nan 0.000 0.265 12 P C 1.242 178.478 177.300 -0.107 0.000 1.187 12 P CA -0.065 62.972 63.100 -0.106 0.000 0.766 12 P CB 0.913 32.561 31.700 -0.086 0.000 0.820 13 V N 2.506 122.369 119.914 -0.085 0.000 2.358 13 V HA -0.113 4.006 4.120 -0.002 0.000 0.246 13 V C 1.269 177.320 176.094 -0.073 0.000 1.047 13 V CA 1.656 63.908 62.300 -0.080 0.000 1.035 13 V CB -0.594 31.192 31.823 -0.062 0.000 0.658 13 V HN 0.520 nan 8.190 nan 0.000 0.452 14 R N 0.478 120.943 120.500 -0.059 0.000 2.778 14 R HA 0.421 4.759 4.340 -0.002 0.000 0.277 14 R C -2.505 173.772 176.300 -0.038 0.000 0.977 14 R CA -1.949 54.124 56.100 -0.045 0.000 0.950 14 R CB 1.001 31.280 30.300 -0.034 0.000 1.165 14 R HN 0.168 nan 8.270 nan 0.000 0.474 15 P HA -0.022 nan 4.420 nan 0.000 0.270 15 P C -0.179 177.122 177.300 0.002 0.000 1.223 15 P CA -0.111 62.987 63.100 -0.004 0.000 0.785 15 P CB 0.393 32.099 31.700 0.011 0.000 0.923 16 T N -0.784 113.782 114.554 0.020 0.000 2.919 16 T HA 0.296 4.645 4.350 -0.002 0.000 0.302 16 T C -2.315 172.388 174.700 0.005 0.000 1.031 16 T CA -1.633 60.476 62.100 0.015 0.000 1.127 16 T CB -0.595 68.298 68.868 0.042 0.000 0.952 16 T HN 0.207 nan 8.240 nan 0.000 0.540 17 P HA 0.026 nan 4.420 nan 0.000 0.265 17 P C 0.829 178.125 177.300 -0.006 0.000 1.187 17 P CA -0.419 62.675 63.100 -0.011 0.000 0.766 17 P CB 0.312 31.996 31.700 -0.025 0.000 0.820 18 L N 3.383 124.608 121.223 0.004 0.000 2.265 18 L HA -0.148 4.190 4.340 -0.002 0.000 0.215 18 L C 1.509 178.384 176.870 0.007 0.000 1.117 18 L CA 1.921 56.768 54.840 0.012 0.000 0.782 18 L CB -0.774 41.298 42.059 0.021 0.000 0.914 18 L HN 0.427 nan 8.230 nan 0.000 0.441 19 D N -1.158 119.241 120.400 -0.002 0.000 2.350 19 D HA -0.153 4.486 4.640 -0.002 0.000 0.213 19 D C 1.339 177.625 176.300 -0.023 0.000 1.031 19 D CA -0.105 53.893 54.000 -0.002 0.000 0.861 19 D CB -0.283 40.516 40.800 -0.002 0.000 0.926 19 D HN 0.282 nan 8.370 nan 0.000 0.520 20 R N 1.484 121.959 120.500 -0.042 0.000 4.154 20 R HA 0.242 4.581 4.340 -0.002 0.000 0.186 20 R C -0.473 175.770 176.300 -0.096 0.000 1.750 20 R CA -0.221 55.833 56.100 -0.078 0.000 1.431 20 R CB -0.323 29.927 30.300 -0.083 0.000 1.383 20 R HN 0.114 nan 8.270 nan 0.000 0.788 21 V N -0.470 119.400 119.914 -0.073 0.000 3.114 21 V HA 0.638 4.757 4.120 -0.002 0.000 0.308 21 V C -0.680 175.397 176.094 -0.029 0.000 1.168 21 V CA -1.165 61.090 62.300 -0.076 0.000 1.015 21 V CB 2.365 34.152 31.823 -0.060 0.000 1.050 21 V HN 0.231 nan 8.190 nan 0.000 0.433 22 I N 2.456 123.028 120.570 0.003 0.000 2.466 22 I HA 0.550 4.718 4.170 -0.002 0.000 0.289 22 I C -2.634 173.537 176.117 0.090 0.000 1.026 22 I CA -2.079 59.277 61.300 0.093 0.000 1.078 22 I CB 2.601 40.691 38.000 0.151 0.000 1.249 22 I HN 0.476 nan 8.210 nan 0.000 0.429 23 P HA 0.104 nan 4.420 nan 0.000 0.272 23 P C -0.504 176.823 177.300 0.044 0.000 1.223 23 P CA -0.318 62.791 63.100 0.015 0.000 0.784 23 P CB 0.624 32.269 31.700 -0.091 0.000 0.923 24 A N 4.095 127.002 122.820 0.145 0.000 2.524 24 A HA 0.293 4.611 4.320 -0.002 0.000 0.250 24 A C -2.102 175.587 177.584 0.176 0.000 1.078 24 A CA -0.808 51.310 52.037 0.135 0.000 0.761 24 A CB -1.214 17.877 19.000 0.153 0.000 1.012 24 A HN 0.389 nan 8.150 nan 0.000 0.500 25 P HA 0.222 nan 4.420 nan 0.000 0.272 25 P C 0.840 178.237 177.300 0.161 0.000 1.223 25 P CA 0.410 63.623 63.100 0.188 0.000 0.784 25 P CB 0.919 32.688 31.700 0.114 0.000 0.923 26 A N 1.498 124.414 122.820 0.160 0.000 1.933 26 A HA -0.037 4.282 4.320 -0.002 0.000 0.218 26 A C 1.106 178.716 177.584 0.043 0.000 1.175 26 A CA 1.750 53.829 52.037 0.070 0.000 0.628 26 A CB -0.536 18.471 19.000 0.012 0.000 0.814 26 A HN 0.511 nan 8.150 nan 0.000 0.444 27 S N -1.327 114.397 115.700 0.040 0.000 2.614 27 S HA 0.546 5.015 4.470 -0.002 0.000 0.275 27 S C -1.454 173.164 174.600 0.030 0.000 1.161 27 S CA -0.503 57.715 58.200 0.029 0.000 0.969 27 S CB 1.521 64.735 63.200 0.023 0.000 1.059 27 S HN 0.359 nan 8.310 nan 0.000 0.482 28 V N 4.182 124.114 119.914 0.030 0.000 2.525 28 V HA 0.532 4.651 4.120 -0.002 0.000 0.299 28 V C -1.088 175.020 176.094 0.023 0.000 1.034 28 V CA -0.678 61.639 62.300 0.029 0.000 0.863 28 V CB 1.857 33.697 31.823 0.030 0.000 0.999 28 V HN 0.909 nan 8.190 nan 0.000 0.423 29 D N 6.482 126.896 120.400 0.024 0.000 2.404 29 D HA 0.418 5.056 4.640 -0.002 0.000 0.267 29 D C -2.460 173.852 176.300 0.021 0.000 1.194 29 D CA -1.520 52.493 54.000 0.021 0.000 0.910 29 D CB 1.970 42.782 40.800 0.021 0.000 1.090 29 D HN 0.312 nan 8.370 nan 0.000 0.511 30 P HA 0.504 nan 4.420 nan 0.000 0.274 30 P C 0.057 177.367 177.300 0.017 0.000 1.231 30 P CA -0.142 62.969 63.100 0.018 0.000 0.790 30 P CB 1.595 33.303 31.700 0.014 0.000 0.951 31 G N -0.964 107.848 108.800 0.020 0.000 2.377 31 G HA2 0.514 4.473 3.960 -0.002 0.000 0.297 31 G HA3 0.514 4.473 3.960 -0.002 0.000 0.297 31 G C -0.383 174.530 174.900 0.022 0.000 1.547 31 G CA 0.471 45.582 45.100 0.018 0.000 0.833 31 G HN 0.763 nan 8.290 nan 0.000 0.583 32 G N -0.604 108.208 108.800 0.019 0.000 2.752 32 G HA2 0.403 4.362 3.960 -0.002 0.000 0.234 32 G HA3 0.403 4.362 3.960 -0.002 0.000 0.234 32 G C 0.626 175.542 174.900 0.026 0.000 1.367 32 G CA 0.701 45.815 45.100 0.023 0.000 0.879 32 G HN 2.409 nan 8.290 nan 0.000 0.563 33 A N 1.092 123.931 122.820 0.032 0.000 2.271 33 A HA 0.865 5.184 4.320 -0.002 0.000 0.288 33 A C -1.078 176.538 177.584 0.054 0.000 1.094 33 A CA -0.248 51.809 52.037 0.035 0.000 0.828 33 A CB 0.648 19.666 19.000 0.031 0.000 1.091 33 A HN 0.898 nan 8.150 nan 0.000 0.493 34 P HA 0.244 nan 4.420 nan 0.000 0.279 34 P C -1.285 176.095 177.300 0.133 0.000 1.276 34 P CA -0.127 63.024 63.100 0.084 0.000 0.801 34 P CB 0.568 32.300 31.700 0.054 0.000 1.127 35 Y N 0.764 121.085 120.300 0.035 0.000 2.376 35 Y HA 0.482 5.031 4.550 -0.002 0.000 0.325 35 Y C 0.142 176.079 175.900 0.063 0.000 1.199 35 Y CA -0.848 57.278 58.100 0.042 0.000 1.206 35 Y CB 1.213 39.699 38.460 0.042 0.000 1.229 35 Y HN 0.288 nan 8.280 nan 0.000 0.480 36 R N 6.661 126.675 120.500 -0.810 0.000 2.476 36 R HA 0.479 4.818 4.340 -0.002 0.000 0.305 36 R C -1.522 174.307 176.300 -0.785 0.000 0.965 36 R CA -0.633 55.153 56.100 -0.525 0.000 0.867 36 R CB 0.810 30.962 30.300 -0.247 0.000 1.176 36 R HN 0.839 nan 8.270 nan 0.000 0.447 37 I N 4.491 124.882 120.570 -0.299 0.000 2.416 37 I HA 0.129 4.298 4.170 -0.002 0.000 0.288 37 I C 0.760 176.978 176.117 0.167 0.000 1.051 37 I CA 0.087 61.368 61.300 -0.032 0.000 1.375 37 I CB 1.333 39.469 38.000 0.227 0.000 1.407 37 I HN 0.661 nan 8.210 nan 0.000 0.516 38 T N 2.291 116.832 114.554 -0.022 0.000 2.927 38 T HA 0.349 4.697 4.350 -0.002 0.000 0.286 38 T C 1.136 175.352 174.700 -0.807 0.000 1.040 38 T CA -0.984 61.009 62.100 -0.178 0.000 1.010 38 T CB 1.503 70.293 68.868 -0.130 0.000 1.177 38 T HN 0.722 nan 8.240 nan 0.000 0.546 39 R N 0.182 120.039 120.500 -1.071 0.000 2.154 39 R HA -0.051 4.288 4.340 -0.002 0.000 0.248 39 R C 1.783 177.758 176.300 -0.541 0.000 1.155 39 R CA 1.914 57.289 56.100 -1.209 0.000 0.979 39 R CB -1.181 28.848 30.300 -0.451 0.000 0.869 39 R HN 0.725 nan 8.270 nan 0.000 0.452 40 G N 0.593 109.226 108.800 -0.278 0.000 3.042 40 G HA2 0.021 3.980 3.960 -0.002 0.000 0.212 40 G HA3 0.021 3.980 3.960 -0.002 0.000 0.212 40 G C -0.150 174.802 174.900 0.086 0.000 1.166 40 G CA -0.253 44.813 45.100 -0.057 0.000 0.767 40 G HN 0.231 nan 8.290 nan 0.000 0.546 41 T N 1.892 116.454 114.554 0.014 0.000 2.902 41 T HA 0.180 4.529 4.350 -0.002 0.000 0.301 41 T C -0.360 174.485 174.700 0.242 0.000 1.012 41 T CA 0.375 62.561 62.100 0.144 0.000 1.151 41 T CB 0.496 69.453 68.868 0.148 0.000 0.946 41 T HN 0.258 nan 8.240 nan 0.000 0.542 42 H N 1.530 120.601 119.070 0.001 0.000 2.533 42 H HA 0.527 5.082 4.556 -0.002 0.000 0.343 42 H C 0.092 175.407 175.328 -0.021 0.000 1.160 42 H CA -1.153 54.881 56.048 -0.022 0.000 1.218 42 H CB 0.778 30.507 29.762 -0.055 0.000 1.566 42 H HN 0.465 nan 8.280 nan 0.000 0.522 43 I N 2.509 123.114 120.570 0.060 0.000 2.328 43 I HA 0.229 4.398 4.170 -0.002 0.000 0.287 43 I C 0.018 176.137 176.117 0.003 0.000 1.012 43 I CA -0.709 60.603 61.300 0.019 0.000 1.195 43 I CB 0.643 38.640 38.000 -0.004 0.000 1.350 43 I HN 0.241 nan 8.210 nan 0.000 0.464 44 R N 6.983 127.477 120.500 -0.009 0.000 2.265 44 R HA 0.633 4.972 4.340 -0.002 0.000 0.319 44 R C -1.004 175.279 176.300 -0.029 0.000 1.006 44 R CA -0.382 55.698 56.100 -0.034 0.000 0.880 44 R CB 1.009 31.273 30.300 -0.060 0.000 1.077 44 R HN 0.483 nan 8.270 nan 0.000 0.454 45 V N -0.361 119.542 119.914 -0.019 0.000 3.158 45 V HA 0.628 4.747 4.120 -0.002 0.000 0.311 45 V C -0.568 175.523 176.094 -0.004 0.000 1.181 45 V CA -1.134 61.161 62.300 -0.009 0.000 1.054 45 V CB 2.108 33.934 31.823 0.005 0.000 1.085 45 V HN 0.677 nan 8.190 nan 0.000 0.446 46 D N 0.831 121.231 120.400 0.000 0.000 2.358 46 D HA 0.193 4.831 4.640 -0.002 0.000 0.244 46 D C -0.560 175.748 176.300 0.014 0.000 1.163 46 D CA 0.220 54.222 54.000 0.004 0.000 0.945 46 D CB 1.077 41.880 40.800 0.005 0.000 1.152 46 D HN 0.893 nan 8.370 nan 0.000 0.451 47 D N -0.049 120.360 120.400 0.016 0.000 2.608 47 D HA 0.137 4.776 4.640 -0.002 0.000 0.224 47 D C -0.821 175.489 176.300 0.016 0.000 1.123 47 D CA -0.195 53.817 54.000 0.021 0.000 1.030 47 D CB -0.372 40.441 40.800 0.022 0.000 1.093 47 D HN 0.268 nan 8.370 nan 0.000 0.497 48 S N 0.691 116.400 115.700 0.016 0.000 2.579 48 S HA 0.411 4.880 4.470 -0.002 0.000 0.272 48 S C 0.731 175.339 174.600 0.013 0.000 1.141 48 S CA -1.055 57.153 58.200 0.013 0.000 0.843 48 S CB 2.004 65.211 63.200 0.011 0.000 1.122 48 S HN 0.106 nan 8.310 nan 0.000 0.468 49 R N 1.472 121.978 120.500 0.010 0.000 2.073 49 R HA -0.106 4.233 4.340 -0.002 0.000 0.234 49 R C 2.164 178.469 176.300 0.008 0.000 1.134 49 R CA 2.540 58.644 56.100 0.007 0.000 0.952 49 R CB -0.810 29.491 30.300 0.002 0.000 0.850 49 R HN 0.930 nan 8.270 nan 0.000 0.433 50 E N -0.688 119.516 120.200 0.007 0.000 2.106 50 E HA -0.137 4.212 4.350 -0.002 0.000 0.192 50 E C 1.869 178.483 176.600 0.023 0.000 0.984 50 E CA 1.150 57.557 56.400 0.011 0.000 0.806 50 E CB -0.376 29.332 29.700 0.013 0.000 0.750 50 E HN 0.349 nan 8.360 nan 0.000 0.458 51 A N 1.937 124.769 122.820 0.020 0.000 1.877 51 A HA -0.141 4.178 4.320 -0.002 0.000 0.216 51 A C 2.305 179.906 177.584 0.028 0.000 1.186 51 A CA 1.534 53.584 52.037 0.021 0.000 0.620 51 A CB -0.493 18.516 19.000 0.015 0.000 0.822 51 A HN 0.148 nan 8.150 nan 0.000 0.443 52 R N -1.181 119.335 120.500 0.026 0.000 2.120 52 R HA -0.109 4.230 4.340 -0.002 0.000 0.234 52 R C 2.457 178.782 176.300 0.041 0.000 1.123 52 R CA 1.446 57.564 56.100 0.030 0.000 0.975 52 R CB -0.256 30.059 30.300 0.025 0.000 0.866 52 R HN 0.524 nan 8.270 nan 0.000 0.446 53 R N 0.440 120.964 120.500 0.040 0.000 2.083 53 R HA -0.125 4.213 4.340 -0.002 0.000 0.237 53 R C 2.081 178.443 176.300 0.102 0.000 1.137 53 R CA 1.483 57.613 56.100 0.050 0.000 0.951 53 R CB -0.210 30.100 30.300 0.017 0.000 0.851 53 R HN 0.023 nan 8.270 nan 0.000 0.434 54 V N -0.227 119.750 119.914 0.105 0.000 2.515 54 V HA -0.100 4.019 4.120 -0.002 0.000 0.250 54 V C 2.261 178.447 176.094 0.152 0.000 1.058 54 V CA 1.898 64.293 62.300 0.159 0.000 1.064 54 V CB -0.811 31.076 31.823 0.107 0.000 0.675 54 V HN 0.641 nan 8.190 nan 0.000 0.461 55 G N -0.054 108.797 108.800 0.085 0.000 2.421 55 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.216 55 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.216 55 G C 1.242 176.176 174.900 0.056 0.000 1.171 55 G CA 0.987 46.119 45.100 0.053 0.000 0.775 55 G HN 0.491 nan 8.290 nan 0.000 0.543 56 D N -0.593 119.848 120.400 0.069 0.000 2.178 56 D HA -0.113 4.525 4.640 -0.002 0.000 0.201 56 D C 1.899 178.243 176.300 0.072 0.000 0.980 56 D CA 0.736 54.768 54.000 0.054 0.000 0.842 56 D CB -0.269 40.564 40.800 0.055 0.000 0.948 56 D HN 0.418 nan 8.370 nan 0.000 0.472 57 Y N 1.364 121.672 120.300 0.012 0.000 2.145 57 Y HA -0.200 4.349 4.550 -0.002 0.000 0.286 57 Y C 2.173 178.057 175.900 -0.027 0.000 1.145 57 Y CA 1.103 59.216 58.100 0.021 0.000 1.148 57 Y CB -0.405 38.117 38.460 0.102 0.000 0.981 57 Y HN -0.071 nan 8.280 nan 0.000 0.507 58 L N 0.888 122.121 121.223 0.015 0.000 2.017 58 L HA -0.075 4.264 4.340 -0.002 0.000 0.208 58 L C 2.476 179.252 176.870 -0.157 0.000 1.073 58 L CA 2.230 57.002 54.840 -0.113 0.000 0.745 58 L CB -1.503 40.540 42.059 -0.026 0.000 0.894 58 L HN 0.278 nan 8.230 nan 0.000 0.432 59 A N -0.619 122.145 122.820 -0.092 0.000 1.892 59 A HA -0.266 4.053 4.320 -0.002 0.000 0.218 59 A C 2.017 179.522 177.584 -0.132 0.000 1.188 59 A CA 2.089 54.069 52.037 -0.094 0.000 0.631 59 A CB -1.018 17.948 19.000 -0.056 0.000 0.822 59 A HN 0.576 nan 8.150 nan 0.000 0.447 60 D N -0.125 120.188 120.400 -0.144 0.000 2.178 60 D HA -0.102 4.537 4.640 -0.002 0.000 0.201 60 D C 1.870 178.044 176.300 -0.211 0.000 0.980 60 D CA 0.934 54.842 54.000 -0.155 0.000 0.842 60 D CB -0.285 40.435 40.800 -0.134 0.000 0.948 60 D HN 0.489 nan 8.370 nan 0.000 0.472 61 L N -0.101 120.942 121.223 -0.300 0.000 2.156 61 L HA -0.053 4.286 4.340 -0.002 0.000 0.208 61 L C 2.303 179.025 176.870 -0.247 0.000 1.095 61 L CA 0.567 55.229 54.840 -0.296 0.000 0.770 61 L CB -0.095 41.736 42.059 -0.379 0.000 0.914 61 L HN 0.035 nan 8.230 nan 0.000 0.439 62 L N -1.454 119.619 121.223 -0.251 0.000 2.253 62 L HA 0.012 4.351 4.340 -0.002 0.000 0.205 62 L C 2.637 179.307 176.870 -0.334 0.000 1.078 62 L CA 0.330 54.980 54.840 -0.316 0.000 0.805 62 L CB -0.378 41.506 42.059 -0.291 0.000 0.963 62 L HN 0.089 nan 8.230 nan 0.000 0.459 63 R N 0.537 120.902 120.500 -0.225 0.000 2.113 63 R HA -0.198 4.141 4.340 -0.002 0.000 0.244 63 R C -0.309 175.878 176.300 -0.188 0.000 1.142 63 R CA 1.952 57.944 56.100 -0.181 0.000 0.953 63 R CB -1.664 28.571 30.300 -0.109 0.000 0.860 63 R HN 0.316 nan 8.270 nan 0.000 0.438 64 P HA -0.150 nan 4.420 nan 0.000 0.214 64 P C 0.920 178.132 177.300 -0.145 0.000 1.163 64 P CA 1.889 64.912 63.100 -0.127 0.000 0.883 64 P CB -0.005 31.634 31.700 -0.101 0.000 0.788 65 A N -0.816 121.882 122.820 -0.204 0.000 1.929 65 A HA -0.120 4.199 4.320 -0.002 0.000 0.216 65 A C 2.203 179.635 177.584 -0.254 0.000 1.176 65 A CA 2.229 54.162 52.037 -0.172 0.000 0.628 65 A CB -1.834 17.063 19.000 -0.172 0.000 0.816 65 A HN 0.344 nan 8.150 nan 0.000 0.444 66 T N -4.558 109.629 114.554 -0.611 0.000 2.978 66 T HA 0.340 4.689 4.350 -0.002 0.000 0.262 66 T C 1.666 175.997 174.700 -0.615 0.000 1.063 66 T CA 1.312 62.860 62.100 -0.920 0.000 1.140 66 T CB -0.299 67.656 68.868 -1.521 0.000 0.886 66 T HN 1.655 nan 8.240 nan 0.000 0.470 67 G N 0.571 109.175 108.800 -0.327 0.000 2.184 67 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.264 67 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.264 67 G C -0.074 174.846 174.900 0.034 0.000 0.975 67 G CA 0.282 45.317 45.100 -0.108 0.000 0.642 67 G HN 0.602 nan 8.290 nan 0.000 0.536 68 Y N 0.001 120.255 120.300 -0.077 0.000 2.314 68 Y HA 0.485 5.034 4.550 -0.002 0.000 0.334 68 Y C 1.789 177.646 175.900 -0.072 0.000 1.266 68 Y CA -0.790 57.272 58.100 -0.064 0.000 1.391 68 Y CB 0.326 38.736 38.460 -0.083 0.000 1.306 68 Y HN 0.119 nan 8.280 nan 0.000 0.558 69 R N 0.981 121.547 120.500 0.110 0.000 2.066 69 R HA -0.039 4.300 4.340 -0.002 0.000 0.232 69 R C 0.150 176.438 176.300 -0.020 0.000 1.131 69 R CA 1.009 57.117 56.100 0.014 0.000 0.955 69 R CB -0.362 29.922 30.300 -0.025 0.000 0.851 69 R HN 0.846 nan 8.270 nan 0.000 0.432 70 L N 1.555 122.764 121.223 -0.024 0.000 3.746 70 L HA -0.134 4.205 4.340 -0.002 0.000 0.542 70 L C -2.162 174.645 176.870 -0.105 0.000 1.268 70 L CA -0.626 54.185 54.840 -0.048 0.000 0.818 70 L CB -1.219 40.831 42.059 -0.014 0.000 1.472 70 L HN 0.301 nan 8.230 nan 0.000 0.843 71 P HA 0.195 nan 4.420 nan 0.000 0.271 71 P C -0.267 176.947 177.300 -0.144 0.000 1.218 71 P CA -0.078 62.903 63.100 -0.199 0.000 0.780 71 P CB 1.497 33.000 31.700 -0.329 0.000 0.901 72 V N 3.533 123.404 119.914 -0.071 0.000 2.347 72 V HA 0.454 4.573 4.120 -0.002 0.000 0.280 72 V C 0.764 176.854 176.094 -0.006 0.000 1.021 72 V CA -0.001 62.280 62.300 -0.031 0.000 0.847 72 V CB 1.024 32.842 31.823 -0.009 0.000 0.990 72 V HN 0.865 nan 8.190 nan 0.000 0.444 73 T N 1.649 116.199 114.554 -0.006 0.000 2.864 73 T HA 0.720 5.069 4.350 -0.002 0.000 0.299 73 T C 0.119 174.836 174.700 0.030 0.000 1.166 73 T CA -0.114 62.011 62.100 0.042 0.000 1.007 73 T CB 2.259 71.138 68.868 0.018 0.000 1.219 73 T HN 0.673 nan 8.240 nan 0.000 0.506 74 A N 1.482 124.376 122.820 0.122 0.000 2.577 74 A HA 0.430 4.749 4.320 -0.002 0.000 0.280 74 A C 0.520 178.178 177.584 0.124 0.000 1.331 74 A CA -0.380 51.707 52.037 0.084 0.000 0.935 74 A CB -0.816 18.230 19.000 0.076 0.000 1.082 74 A HN 1.013 nan 8.150 nan 0.000 0.525 75 H N -3.188 115.888 119.070 0.009 0.000 2.980 75 H HA 0.631 5.186 4.556 -0.002 0.000 0.367 75 H C 0.194 175.530 175.328 0.012 0.000 1.206 75 H CA -0.457 55.593 56.048 0.002 0.000 1.126 75 H CB 0.751 30.525 29.762 0.020 0.000 1.838 75 H HN 1.050 nan 8.280 nan 0.000 0.552 76 G N 0.930 109.710 108.800 -0.034 0.000 2.757 76 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.638 76 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.638 76 G C -1.363 173.475 174.900 -0.104 0.000 1.344 76 G CA -0.328 44.762 45.100 -0.016 0.000 0.855 76 G HN 0.971 nan 8.290 nan 0.000 0.537 77 H N 0.510 119.529 119.070 -0.085 0.000 2.432 77 H HA 0.515 5.069 4.556 -0.002 0.000 0.226 77 H C 1.305 176.582 175.328 -0.085 0.000 1.634 77 H CA 0.229 56.235 56.048 -0.070 0.000 1.253 77 H CB 0.275 30.005 29.762 -0.053 0.000 1.584 77 H HN 0.941 nan 8.280 nan 0.000 0.545 78 G N 0.008 108.800 108.800 -0.014 0.000 2.474 78 G HA2 0.095 4.054 3.960 -0.002 0.000 0.233 78 G HA3 0.095 4.054 3.960 -0.002 0.000 0.233 78 G C 1.311 176.206 174.900 -0.009 0.000 1.278 78 G CA 0.027 45.126 45.100 -0.001 0.000 0.861 78 G HN 0.646 nan 8.290 nan 0.000 0.567 79 G N 0.638 109.451 108.800 0.022 0.000 2.432 79 G HA2 -0.058 3.900 3.960 -0.002 0.000 0.219 79 G HA3 -0.058 3.900 3.960 -0.002 0.000 0.219 79 G C 0.717 175.491 174.900 -0.209 0.000 1.135 79 G CA 0.249 45.334 45.100 -0.025 0.000 0.767 79 G HN 0.557 nan 8.290 nan 0.000 0.550 80 I N 0.300 120.826 120.570 -0.072 0.000 2.354 80 I HA 0.406 4.575 4.170 -0.002 0.000 0.286 80 I C -0.328 175.749 176.117 -0.067 0.000 1.007 80 I CA -0.887 60.357 61.300 -0.093 0.000 1.167 80 I CB 1.917 39.911 38.000 -0.010 0.000 1.320 80 I HN -0.083 nan 8.210 nan 0.000 0.458 81 R N 7.225 127.673 120.500 -0.087 0.000 2.437 81 R HA 0.662 5.001 4.340 -0.002 0.000 0.310 81 R C -1.753 174.515 176.300 -0.054 0.000 0.955 81 R CA -0.334 55.728 56.100 -0.063 0.000 0.851 81 R CB 1.051 31.310 30.300 -0.068 0.000 1.161 81 R HN 0.588 nan 8.270 nan 0.000 0.446 82 L N 6.191 127.391 121.223 -0.040 0.000 2.319 82 L HA 0.611 4.950 4.340 -0.002 0.000 0.281 82 L C -0.209 176.648 176.870 -0.021 0.000 1.005 82 L CA -0.790 54.031 54.840 -0.032 0.000 0.828 82 L CB 1.319 43.363 42.059 -0.025 0.000 1.227 82 L HN 0.662 nan 8.230 nan 0.000 0.415 83 R N 3.713 124.205 120.500 -0.015 0.000 2.628 83 R HA 0.720 5.059 4.340 -0.002 0.000 0.288 83 R C -1.518 174.790 176.300 0.014 0.000 0.980 83 R CA -0.913 55.185 56.100 -0.003 0.000 0.891 83 R CB 1.868 32.164 30.300 -0.006 0.000 1.188 83 R HN 0.450 nan 8.270 nan 0.000 0.450 84 L N 2.395 123.629 121.223 0.018 0.000 2.276 84 L HA 0.765 5.104 4.340 -0.002 0.000 0.286 84 L C -0.133 176.760 176.870 0.038 0.000 1.061 84 L CA -0.444 54.414 54.840 0.031 0.000 0.807 84 L CB 1.526 43.600 42.059 0.024 0.000 1.177 84 L HN 0.968 nan 8.230 nan 0.000 0.429 85 A N 2.264 125.120 122.820 0.060 0.000 2.610 85 A HA 0.736 5.055 4.320 -0.002 0.000 0.291 85 A C -0.299 177.331 177.584 0.077 0.000 1.086 85 A CA -0.229 51.844 52.037 0.060 0.000 0.677 85 A CB 0.954 19.990 19.000 0.060 0.000 1.278 85 A HN 0.680 nan 8.150 nan 0.000 0.414 86 G N -0.829 108.003 108.800 0.053 0.000 2.554 86 G HA2 0.618 4.577 3.960 -0.002 0.000 0.238 86 G HA3 0.618 4.577 3.960 -0.002 0.000 0.238 86 G C 0.375 175.301 174.900 0.044 0.000 1.259 86 G CA 0.624 45.747 45.100 0.039 0.000 0.843 86 G HN 2.049 nan 8.290 nan 0.000 0.582 87 G N 0.549 109.344 108.800 -0.009 0.000 2.328 87 G HA2 0.521 4.479 3.960 -0.002 0.000 0.295 87 G HA3 0.521 4.479 3.960 -0.002 0.000 0.295 87 G C -2.931 171.783 174.900 -0.310 0.000 1.413 87 G CA -0.360 44.655 45.100 -0.141 0.000 0.817 87 G HN 0.515 nan 8.290 nan 0.000 0.546 88 P HA 0.279 nan 4.420 nan 0.000 0.227 88 P C -0.738 176.211 177.300 -0.585 0.000 1.801 88 P CA -0.096 62.696 63.100 -0.514 0.000 0.971 88 P CB -0.327 31.105 31.700 -0.447 0.000 1.653 89 Y N -0.321 119.969 120.300 -0.017 0.000 2.507 89 Y HA 0.364 4.914 4.550 -0.001 0.000 0.254 89 Y C 1.867 177.764 175.900 -0.004 0.000 1.171 89 Y CA 0.144 58.233 58.100 -0.017 0.000 1.238 89 Y CB -0.286 38.182 38.460 0.013 0.000 1.148 89 Y HN 0.204 nan 8.280 nan 0.000 0.525 90 G N 0.797 109.636 108.800 0.067 0.000 2.633 90 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.263 90 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.263 90 G C 0.500 175.455 174.900 0.090 0.000 1.310 90 G CA 0.322 45.452 45.100 0.050 0.000 0.914 90 G HN 0.286 nan 8.290 nan 0.000 0.569 91 D N 0.563 121.008 120.400 0.076 0.000 2.317 91 D HA 0.048 4.687 4.640 -0.002 0.000 0.211 91 D C 1.948 178.325 176.300 0.128 0.000 0.966 91 D CA 1.499 55.551 54.000 0.087 0.000 0.876 91 D CB 0.275 41.119 40.800 0.073 0.000 0.927 91 D HN 0.703 nan 8.370 nan 0.000 0.519 92 E N -0.063 120.247 120.200 0.183 0.000 2.541 92 E HA 0.194 4.543 4.350 -0.002 0.000 0.219 92 E C 1.089 177.999 176.600 0.517 0.000 0.922 92 E CA -0.235 56.380 56.400 0.358 0.000 1.095 92 E CB 1.279 31.233 29.700 0.422 0.000 1.112 92 E HN 0.008 nan 8.360 nan 0.000 0.516 93 G N 0.827 109.821 108.800 0.324 0.000 2.580 93 G HA2 0.384 4.343 3.960 -0.002 0.000 0.278 93 G HA3 0.384 4.343 3.960 -0.002 0.000 0.278 93 G C -0.627 174.435 174.900 0.272 0.000 1.212 93 G CA -0.086 45.199 45.100 0.307 0.000 0.939 93 G HN 0.158 nan 8.290 nan 0.000 0.513 94 Y N -2.640 117.630 120.300 -0.049 0.000 2.750 94 Y HA 0.747 5.296 4.550 -0.001 0.000 0.335 94 Y C -0.808 174.665 175.900 -0.711 0.000 1.252 94 Y CA -1.600 56.264 58.100 -0.393 0.000 1.064 94 Y CB 1.264 39.645 38.460 -0.133 0.000 1.321 94 Y HN 0.676 nan 8.280 nan 0.000 0.451 95 R N 1.991 122.149 120.500 -0.569 0.000 2.621 95 R HA 0.752 5.090 4.340 -0.002 0.000 0.292 95 R C -2.287 174.026 176.300 0.021 0.000 0.969 95 R CA -0.971 54.897 56.100 -0.386 0.000 0.887 95 R CB 1.930 31.997 30.300 -0.388 0.000 1.180 95 R HN 0.974 nan 8.270 nan 0.000 0.450 96 L N 4.285 125.565 121.223 0.096 0.000 2.343 96 L HA 0.503 4.842 4.340 -0.002 0.000 0.278 96 L C -1.486 175.410 176.870 0.043 0.000 0.996 96 L CA -0.602 54.298 54.840 0.100 0.000 0.831 96 L CB 1.660 43.817 42.059 0.164 0.000 1.232 96 L HN 0.687 nan 8.230 nan 0.000 0.413 97 D N 3.288 123.695 120.400 0.012 0.000 2.278 97 D HA 0.358 4.996 4.640 -0.002 0.000 0.245 97 D C -1.019 175.274 176.300 -0.010 0.000 1.052 97 D CA -0.045 53.958 54.000 0.005 0.000 0.834 97 D CB 2.303 43.102 40.800 -0.001 0.000 1.194 97 D HN 0.357 nan 8.370 nan 0.000 0.481 98 S N 0.917 116.623 115.700 0.010 0.000 2.557 98 S HA 0.811 5.279 4.470 -0.002 0.000 0.291 98 S C -0.413 174.216 174.600 0.049 0.000 1.116 98 S CA -0.423 57.791 58.200 0.024 0.000 0.992 98 S CB 1.419 64.656 63.200 0.062 0.000 1.028 98 S HN 0.626 nan 8.310 nan 0.000 0.484 99 G N 3.683 112.525 108.800 0.070 0.000 2.495 99 G HA2 0.480 4.439 3.960 -0.002 0.000 0.294 99 G HA3 0.480 4.439 3.960 -0.002 0.000 0.294 99 G C -2.908 172.093 174.900 0.169 0.000 1.397 99 G CA -0.820 44.337 45.100 0.096 0.000 0.790 99 G HN 0.389 nan 8.290 nan 0.000 0.486 100 P HA -0.035 nan 4.420 nan 0.000 0.218 100 P C 1.858 179.278 177.300 0.199 0.000 1.146 100 P CA 2.034 65.245 63.100 0.184 0.000 0.813 100 P CB 0.252 32.008 31.700 0.094 0.000 0.778 101 A N -1.360 121.521 122.820 0.101 0.000 2.168 101 A HA 0.415 4.734 4.320 -0.002 0.000 0.215 101 A C 1.176 178.740 177.584 -0.032 0.000 1.152 101 A CA 1.209 53.274 52.037 0.046 0.000 0.716 101 A CB -0.861 18.147 19.000 0.015 0.000 0.794 101 A HN 0.345 nan 8.150 nan 0.000 0.465 102 G N -2.808 105.895 108.800 -0.161 0.000 2.354 102 G HA2 0.265 4.223 3.960 -0.002 0.000 0.582 102 G HA3 0.265 4.223 3.960 -0.002 0.000 0.582 102 G C -1.118 173.391 174.900 -0.652 0.000 1.316 102 G CA -0.384 44.267 45.100 -0.748 0.000 0.995 102 G HN 0.677 nan 8.290 nan 0.000 0.573 103 V N 0.432 119.904 119.914 -0.738 0.000 2.459 103 V HA 0.800 4.919 4.120 -0.002 0.000 0.295 103 V C 0.179 176.151 176.094 -0.204 0.000 1.029 103 V CA -0.283 61.816 62.300 -0.335 0.000 0.874 103 V CB 1.760 33.446 31.823 -0.228 0.000 0.985 103 V HN 0.989 nan 8.190 nan 0.000 0.438 104 T N 6.049 120.534 114.554 -0.116 0.000 2.841 104 T HA 0.636 4.985 4.350 -0.002 0.000 0.285 104 T C -0.523 174.149 174.700 -0.047 0.000 0.991 104 T CA -0.196 61.858 62.100 -0.076 0.000 0.966 104 T CB 1.152 69.987 68.868 -0.055 0.000 0.962 104 T HN 0.386 nan 8.240 nan 0.000 0.438 105 I N 3.134 123.676 120.570 -0.047 0.000 2.382 105 I HA 0.373 4.542 4.170 -0.002 0.000 0.286 105 I C 0.049 176.154 176.117 -0.021 0.000 1.002 105 I CA -0.557 60.722 61.300 -0.034 0.000 1.135 105 I CB 1.692 39.640 38.000 -0.086 0.000 1.288 105 I HN 0.505 nan 8.210 nan 0.000 0.448 106 T N 5.188 119.733 114.554 -0.014 0.000 2.856 106 T HA 0.858 5.207 4.350 -0.002 0.000 0.283 106 T C -0.336 174.354 174.700 -0.018 0.000 1.008 106 T CA -0.601 61.496 62.100 -0.005 0.000 0.997 106 T CB 2.071 70.949 68.868 0.017 0.000 0.992 106 T HN 0.737 nan 8.240 nan 0.000 0.454 107 A N 1.917 124.770 122.820 0.055 0.000 2.586 107 A HA 0.609 4.928 4.320 -0.002 0.000 0.290 107 A C 0.476 178.141 177.584 0.135 0.000 1.086 107 A CA -0.824 51.282 52.037 0.114 0.000 0.665 107 A CB 1.093 20.154 19.000 0.103 0.000 1.279 107 A HN 0.730 nan 8.150 nan 0.000 0.423 108 R N -0.146 120.450 120.500 0.160 0.000 2.127 108 R HA 0.130 4.469 4.340 -0.002 0.000 0.217 108 R C 0.048 176.388 176.300 0.066 0.000 1.074 108 R CA 0.972 57.137 56.100 0.108 0.000 0.991 108 R CB 0.043 30.405 30.300 0.104 0.000 0.895 108 R HN 0.590 nan 8.270 nan 0.000 0.450 109 K N -1.450 118.985 120.400 0.058 0.000 2.433 109 K HA 0.431 4.750 4.320 -0.002 0.000 0.252 109 K C 0.207 176.793 176.600 -0.023 0.000 1.015 109 K CA -0.291 56.008 56.287 0.021 0.000 0.860 109 K CB 1.715 34.228 32.500 0.021 0.000 1.359 109 K HN -0.155 nan 8.250 nan 0.000 0.452 110 A N 0.958 123.753 122.820 -0.041 0.000 1.940 110 A HA -0.207 4.111 4.320 -0.002 0.000 0.219 110 A C 2.086 179.466 177.584 -0.340 0.000 1.176 110 A CA 2.473 54.455 52.037 -0.093 0.000 0.631 110 A CB -0.879 18.128 19.000 0.012 0.000 0.814 110 A HN 0.783 nan 8.150 nan 0.000 0.446 111 A N -0.591 121.950 122.820 -0.466 0.000 1.940 111 A HA 0.074 4.393 4.320 -0.002 0.000 0.219 111 A C 2.387 179.624 177.584 -0.578 0.000 1.176 111 A CA 2.017 53.555 52.037 -0.831 0.000 0.631 111 A CB -1.320 17.439 19.000 -0.400 0.000 0.814 111 A HN 0.755 nan 8.150 nan 0.000 0.446 112 G N -0.306 108.390 108.800 -0.173 0.000 2.402 112 G HA2 -0.107 3.852 3.960 -0.002 0.000 0.216 112 G HA3 -0.107 3.852 3.960 -0.002 0.000 0.216 112 G C 1.535 176.430 174.900 -0.007 0.000 1.162 112 G CA 0.941 46.088 45.100 0.078 0.000 0.777 112 G HN 0.440 nan 8.290 nan 0.000 0.539 113 L N -0.837 120.334 121.223 -0.086 0.000 2.093 113 L HA 0.032 4.371 4.340 -0.002 0.000 0.208 113 L C 2.545 179.305 176.870 -0.183 0.000 1.085 113 L CA 0.827 55.599 54.840 -0.114 0.000 0.755 113 L CB -0.445 41.575 42.059 -0.065 0.000 0.904 113 L HN 0.207 nan 8.230 nan 0.000 0.435 114 F N 0.568 120.283 119.950 -0.391 0.000 2.134 114 F HA -0.244 4.282 4.527 -0.002 0.000 0.299 114 F C 2.515 178.119 175.800 -0.326 0.000 1.097 114 F CA 1.796 59.548 58.000 -0.414 0.000 1.264 114 F CB -0.307 38.295 39.000 -0.663 0.000 1.001 114 F HN 0.097 nan 8.300 nan 0.000 0.479 115 H N -1.357 117.613 119.070 -0.167 0.000 2.387 115 H HA -0.055 4.500 4.556 -0.002 0.000 0.299 115 H C 2.493 177.406 175.328 -0.692 0.000 1.090 115 H CA 0.594 56.466 56.048 -0.293 0.000 1.332 115 H CB -0.668 29.094 29.762 -0.000 0.000 1.386 115 H HN 0.426 nan 8.280 nan 0.000 0.516 116 G N 0.326 108.591 108.800 -0.891 0.000 2.442 116 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.219 116 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.219 116 G C 1.792 176.323 174.900 -0.616 0.000 1.141 116 G CA 1.037 45.353 45.100 -1.305 0.000 0.763 116 G HN 0.236 nan 8.290 nan 0.000 0.554 117 V N 0.552 120.198 119.914 -0.446 0.000 2.407 117 V HA -0.181 3.938 4.120 -0.002 0.000 0.248 117 V C 2.993 178.897 176.094 -0.317 0.000 1.055 117 V CA 1.821 63.931 62.300 -0.317 0.000 1.049 117 V CB -0.300 31.363 31.823 -0.267 0.000 0.662 117 V HN 0.311 nan 8.190 nan 0.000 0.455 118 Q N -0.400 119.163 119.800 -0.395 0.000 2.170 118 Q HA -0.156 4.183 4.340 -0.002 0.000 0.203 118 Q C 2.325 178.164 176.000 -0.268 0.000 0.976 118 Q CA 2.009 57.615 55.803 -0.328 0.000 0.858 118 Q CB -0.874 27.665 28.738 -0.332 0.000 0.907 118 Q HN 0.620 nan 8.270 nan 0.000 0.433 119 T N 1.732 116.117 114.554 -0.282 0.000 2.812 119 T HA -0.085 4.264 4.350 -0.002 0.000 0.264 119 T C 1.861 176.478 174.700 -0.139 0.000 1.042 119 T CA 0.766 62.755 62.100 -0.185 0.000 1.140 119 T CB -0.261 68.531 68.868 -0.127 0.000 0.870 119 T HN 0.124 nan 8.240 nan 0.000 0.445 120 L N 2.663 123.794 121.223 -0.153 0.000 2.042 120 L HA -0.113 4.226 4.340 -0.002 0.000 0.210 120 L C 2.477 179.310 176.870 -0.062 0.000 1.076 120 L CA 1.754 56.542 54.840 -0.088 0.000 0.749 120 L CB -0.542 41.459 42.059 -0.097 0.000 0.893 120 L HN 0.251 nan 8.230 nan 0.000 0.432 121 R N -1.087 119.354 120.500 -0.100 0.000 2.237 121 R HA -0.144 4.194 4.340 -0.002 0.000 0.219 121 R C 1.808 178.084 176.300 -0.041 0.000 1.080 121 R CA 1.447 57.508 56.100 -0.064 0.000 0.995 121 R CB -0.624 29.614 30.300 -0.104 0.000 0.875 121 R HN 0.550 nan 8.270 nan 0.000 0.462 122 Q N 0.556 120.288 119.800 -0.112 0.000 2.376 122 Q HA 0.170 4.509 4.340 -0.002 0.000 0.206 122 Q C 2.015 177.968 176.000 -0.079 0.000 0.921 122 Q CA 0.367 56.046 55.803 -0.207 0.000 0.911 122 Q CB 0.298 28.889 28.738 -0.245 0.000 1.032 122 Q HN 0.366 nan 8.270 nan 0.000 0.510 123 L N 0.387 121.602 121.223 -0.013 0.000 2.240 123 L HA 0.010 4.349 4.340 -0.002 0.000 0.211 123 L C 0.899 177.831 176.870 0.103 0.000 1.106 123 L CA 0.316 55.178 54.840 0.036 0.000 0.793 123 L CB -0.016 42.063 42.059 0.033 0.000 0.927 123 L HN 0.154 nan 8.230 nan 0.000 0.446 124 L N 0.564 121.871 121.223 0.139 0.000 2.466 124 L HA 0.194 4.533 4.340 -0.002 0.000 0.257 124 L C -1.859 175.174 176.870 0.271 0.000 1.189 124 L CA -1.761 53.206 54.840 0.212 0.000 0.813 124 L CB 0.157 42.345 42.059 0.215 0.000 1.118 124 L HN -0.160 nan 8.230 nan 0.000 0.471 125 P HA 0.141 nan 4.420 nan 0.000 0.274 125 P C -2.401 174.804 177.300 -0.158 0.000 1.246 125 P CA -1.578 61.536 63.100 0.024 0.000 0.795 125 P CB 0.272 31.921 31.700 -0.085 0.000 1.006 126 P HA -0.200 nan 4.420 nan 0.000 0.217 126 P C 1.478 178.587 177.300 -0.318 0.000 1.148 126 P CA 2.244 64.754 63.100 -0.984 0.000 0.834 126 P CB -0.549 30.631 31.700 -0.866 0.000 0.783 127 A N -0.659 122.074 122.820 -0.146 0.000 2.131 127 A HA -0.163 4.155 4.320 -0.002 0.000 0.220 127 A C 2.290 180.000 177.584 0.211 0.000 1.158 127 A CA 1.371 53.422 52.037 0.023 0.000 0.665 127 A CB -1.728 17.256 19.000 -0.026 0.000 0.795 127 A HN 0.181 nan 8.150 nan 0.000 0.460 128 V N 0.102 120.171 119.914 0.258 0.000 2.720 128 V HA -0.157 3.962 4.120 -0.002 0.000 0.256 128 V C 1.976 178.074 176.094 0.007 0.000 1.082 128 V CA 2.167 64.537 62.300 0.116 0.000 1.101 128 V CB -0.551 31.332 31.823 0.100 0.000 0.693 128 V HN 0.575 nan 8.190 nan 0.000 0.479 129 E N -0.125 120.093 120.200 0.031 0.000 2.358 129 E HA 0.012 4.361 4.350 -0.002 0.000 0.195 129 E C 0.883 177.485 176.600 0.002 0.000 1.010 129 E CA 0.135 56.548 56.400 0.021 0.000 0.856 129 E CB -0.036 29.694 29.700 0.050 0.000 0.795 129 E HN 0.536 nan 8.360 nan 0.000 0.504 130 K N 1.505 121.908 120.400 0.005 0.000 2.180 130 K HA -0.011 4.308 4.320 -0.002 0.000 0.251 130 K C 0.784 177.373 176.600 -0.019 0.000 1.014 130 K CA 0.196 56.483 56.287 0.000 0.000 0.913 130 K CB 0.378 32.888 32.500 0.016 0.000 1.008 130 K HN 0.029 nan 8.250 nan 0.000 0.490 131 D N -2.223 118.167 120.400 -0.017 0.000 2.389 131 D HA -0.045 4.594 4.640 -0.002 0.000 0.206 131 D C 0.249 176.532 176.300 -0.028 0.000 1.055 131 D CA -0.188 53.795 54.000 -0.028 0.000 0.856 131 D CB 0.210 40.999 40.800 -0.019 0.000 0.957 131 D HN 0.298 nan 8.370 nan 0.000 0.509 132 S N -0.494 115.196 115.700 -0.016 0.000 2.621 132 S HA 0.733 5.202 4.470 -0.002 0.000 0.302 132 S C 0.201 174.798 174.600 -0.004 0.000 1.093 132 S CA -0.809 57.384 58.200 -0.012 0.000 1.017 132 S CB 1.675 64.872 63.200 -0.004 0.000 1.077 132 S HN 0.312 nan 8.310 nan 0.000 0.517 133 A N 2.224 125.042 122.820 -0.004 0.000 2.567 133 A HA 0.400 4.719 4.320 -0.002 0.000 0.240 133 A C 0.200 177.818 177.584 0.056 0.000 1.053 133 A CA 0.086 52.131 52.037 0.013 0.000 0.755 133 A CB -0.238 18.770 19.000 0.014 0.000 0.978 133 A HN 0.727 nan 8.150 nan 0.000 0.507 134 Q N 1.854 121.739 119.800 0.143 0.000 2.387 134 Q HA 0.357 4.695 4.340 -0.002 0.000 0.273 134 Q C -2.045 173.986 176.000 0.052 0.000 1.089 134 Q CA -1.877 53.991 55.803 0.109 0.000 0.824 134 Q CB 1.063 29.898 28.738 0.161 0.000 1.367 134 Q HN 0.454 nan 8.270 nan 0.000 0.443 135 P HA -0.096 nan 4.420 nan 0.000 0.220 135 P C 0.443 177.488 177.300 -0.425 0.000 1.148 135 P CA 1.666 64.666 63.100 -0.167 0.000 0.803 135 P CB 0.294 31.903 31.700 -0.152 0.000 0.782 136 G N -1.247 107.071 108.800 -0.803 0.000 2.496 136 G HA2 -0.140 3.819 3.960 -0.002 0.000 0.243 136 G HA3 -0.140 3.819 3.960 -0.002 0.000 0.243 136 G C -2.506 171.938 174.900 -0.760 0.000 1.176 136 G CA -0.439 43.765 45.100 -1.494 0.000 0.940 136 G HN 0.097 nan 8.290 nan 0.000 0.573 137 P HA 0.388 nan 4.420 nan 0.000 0.274 137 P C -0.566 176.371 177.300 -0.605 0.000 1.231 137 P CA -0.071 62.697 63.100 -0.553 0.000 0.790 137 P CB 0.329 31.872 31.700 -0.262 0.000 0.951 138 W N 2.425 123.704 121.300 -0.035 0.000 1.611 138 W HA 0.322 4.980 4.660 -0.002 0.000 0.395 138 W C -0.440 176.053 176.519 -0.042 0.000 0.698 138 W CA -0.569 56.757 57.345 -0.032 0.000 1.845 138 W CB -0.413 29.046 29.460 -0.002 0.000 1.818 138 W HN 0.088 nan 8.180 nan 0.000 0.270 139 L N 1.743 123.020 121.223 0.089 0.000 2.350 139 L HA 0.505 4.844 4.340 -0.002 0.000 0.275 139 L C 0.169 177.101 176.870 0.104 0.000 1.099 139 L CA -0.943 53.930 54.840 0.055 0.000 0.808 139 L CB 0.898 42.956 42.059 -0.000 0.000 1.149 139 L HN -0.170 nan 8.230 nan 0.000 0.442 140 V N 2.676 122.662 119.914 0.119 0.000 2.409 140 V HA 0.412 4.531 4.120 -0.002 0.000 0.290 140 V C 0.434 176.593 176.094 0.107 0.000 1.017 140 V CA -0.935 61.446 62.300 0.134 0.000 0.841 140 V CB 1.464 33.405 31.823 0.198 0.000 1.003 140 V HN 0.908 nan 8.190 nan 0.000 0.426 141 A N 3.754 126.617 122.820 0.072 0.000 2.609 141 A HA 0.440 4.759 4.320 -0.002 0.000 0.232 141 A C 0.992 178.614 177.584 0.062 0.000 1.041 141 A CA 0.890 52.959 52.037 0.054 0.000 0.753 141 A CB 0.055 19.077 19.000 0.036 0.000 0.966 141 A HN 1.238 nan 8.150 nan 0.000 0.510 142 G N 0.294 109.127 108.800 0.054 0.000 2.444 142 G HA2 0.669 4.628 3.960 -0.002 0.000 0.268 142 G HA3 0.669 4.628 3.960 -0.002 0.000 0.268 142 G C 0.423 175.347 174.900 0.040 0.000 1.203 142 G CA 0.407 45.540 45.100 0.054 0.000 0.835 142 G HN 2.155 nan 8.290 nan 0.000 0.543 143 G N -0.629 108.194 108.800 0.038 0.000 2.302 143 G HA2 0.423 4.382 3.960 -0.002 0.000 0.276 143 G HA3 0.423 4.382 3.960 -0.002 0.000 0.276 143 G C -0.750 174.169 174.900 0.031 0.000 1.316 143 G CA -0.145 44.974 45.100 0.031 0.000 0.988 143 G HN 1.023 nan 8.290 nan 0.000 0.479 144 T N 0.304 114.877 114.554 0.030 0.000 2.893 144 T HA 0.689 5.038 4.350 -0.002 0.000 0.293 144 T C -0.503 174.217 174.700 0.032 0.000 1.027 144 T CA -0.280 61.839 62.100 0.031 0.000 0.988 144 T CB 1.475 70.362 68.868 0.030 0.000 1.043 144 T HN 0.598 nan 8.240 nan 0.000 0.461 145 I N 2.475 123.065 120.570 0.034 0.000 2.466 145 I HA 0.381 4.550 4.170 -0.002 0.000 0.289 145 I C -0.267 175.821 176.117 -0.048 0.000 1.026 145 I CA -0.682 60.632 61.300 0.024 0.000 1.078 145 I CB 2.027 40.075 38.000 0.079 0.000 1.249 145 I HN 0.523 nan 8.210 nan 0.000 0.429 146 E N 4.825 124.991 120.200 -0.057 0.000 2.155 146 E HA 0.379 4.728 4.350 -0.002 0.000 0.264 146 E C -1.489 175.033 176.600 -0.129 0.000 0.886 146 E CA -0.676 55.675 56.400 -0.081 0.000 0.752 146 E CB 2.375 32.134 29.700 0.099 0.000 1.133 146 E HN 0.341 nan 8.360 nan 0.000 0.414 147 D N 2.043 122.228 120.400 -0.358 0.000 2.787 147 D HA 0.360 4.999 4.640 -0.002 0.000 0.246 147 D C -1.293 174.957 176.300 -0.083 0.000 1.150 147 D CA -0.302 53.571 54.000 -0.212 0.000 0.864 147 D CB 1.734 42.324 40.800 -0.350 0.000 1.481 147 D HN 0.412 nan 8.370 nan 0.000 0.509 148 T N 0.337 114.846 114.554 -0.074 0.000 2.900 148 T HA 0.730 5.079 4.350 -0.002 0.000 0.303 148 T C -2.952 171.215 174.700 -0.888 0.000 1.142 148 T CA -1.713 60.206 62.100 -0.301 0.000 1.007 148 T CB 2.261 71.026 68.868 -0.172 0.000 1.156 148 T HN 0.118 nan 8.240 nan 0.000 0.490 149 P HA 0.358 nan 4.420 nan 0.000 0.282 149 P C 0.288 177.179 177.300 -0.682 0.000 1.249 149 P CA -0.698 61.539 63.100 -1.438 0.000 0.806 149 P CB 2.078 33.061 31.700 -1.195 0.000 0.984 150 R N 1.880 122.044 120.500 -0.560 0.000 2.062 150 R HA -0.009 4.330 4.340 -0.002 0.000 0.226 150 R C -0.002 175.976 176.300 -0.535 0.000 1.125 150 R CA 1.181 56.981 56.100 -0.500 0.000 0.966 150 R CB -0.081 29.925 30.300 -0.490 0.000 0.861 150 R HN 0.458 nan 8.270 nan 0.000 0.433 151 Y N -1.654 118.570 120.300 -0.127 0.000 2.468 151 Y HA 0.448 4.997 4.550 -0.001 0.000 0.342 151 Y C 0.654 176.553 175.900 -0.000 0.000 1.021 151 Y CA -0.559 57.523 58.100 -0.030 0.000 1.079 151 Y CB 2.038 40.514 38.460 0.027 0.000 1.226 151 Y HN 0.023 nan 8.280 nan 0.000 0.460 152 A N 2.126 125.089 122.820 0.239 0.000 2.081 152 A HA -0.033 4.286 4.320 -0.002 0.000 0.214 152 A C 0.179 177.897 177.584 0.224 0.000 1.158 152 A CA 0.197 52.345 52.037 0.185 0.000 0.724 152 A CB 0.047 19.152 19.000 0.174 0.000 0.826 152 A HN 0.713 nan 8.150 nan 0.000 0.463 153 W N 1.895 123.259 121.300 0.107 0.000 2.288 153 W HA 0.528 5.186 4.660 -0.002 0.000 0.325 153 W C -1.024 175.550 176.519 0.091 0.000 1.019 153 W CA -0.577 56.803 57.345 0.059 0.000 1.403 153 W CB 0.284 29.733 29.460 -0.018 0.000 1.226 153 W HN 0.094 nan 8.180 nan 0.000 0.391 154 R N 4.363 124.919 120.500 0.094 0.000 2.487 154 R HA 0.269 4.608 4.340 -0.002 0.000 0.288 154 R C -0.260 176.201 176.300 0.270 0.000 1.394 154 R CA -0.225 55.995 56.100 0.201 0.000 1.155 154 R CB 1.421 31.800 30.300 0.133 0.000 1.156 154 R HN 0.336 nan 8.270 nan 0.000 0.553 155 S N 0.515 116.438 115.700 0.372 0.000 2.671 155 S HA 0.909 5.378 4.470 -0.002 0.000 0.299 155 S C -0.633 174.122 174.600 0.259 0.000 1.116 155 S CA -0.934 57.443 58.200 0.295 0.000 0.912 155 S CB 2.424 65.680 63.200 0.094 0.000 1.130 155 S HN 0.497 nan 8.310 nan 0.000 0.501 156 A N 1.379 124.184 122.820 -0.025 0.000 2.393 156 A HA 0.760 5.079 4.320 -0.002 0.000 0.306 156 A C -0.823 176.737 177.584 -0.040 0.000 1.050 156 A CA -0.726 51.209 52.037 -0.170 0.000 0.724 156 A CB 1.525 20.206 19.000 -0.532 0.000 1.248 156 A HN 0.975 nan 8.150 nan 0.000 0.424 157 M N 2.785 122.322 119.600 -0.106 0.000 2.436 157 M HA 0.685 5.163 4.480 -0.002 0.000 0.331 157 M C -2.087 173.987 176.300 -0.376 0.000 1.135 157 M CA -1.014 54.124 55.300 -0.269 0.000 0.987 157 M CB 1.522 33.809 32.600 -0.521 0.000 1.687 157 M HN 0.693 nan 8.290 nan 0.000 0.445 158 L N 4.762 125.770 121.223 -0.357 0.000 2.349 158 L HA 0.459 4.798 4.340 -0.002 0.000 0.278 158 L C -1.127 175.545 176.870 -0.329 0.000 0.996 158 L CA -0.116 54.466 54.840 -0.430 0.000 0.825 158 L CB 1.494 43.303 42.059 -0.417 0.000 1.243 158 L HN 0.650 nan 8.230 nan 0.000 0.412 159 D N 3.713 123.906 120.400 -0.344 0.000 2.365 159 D HA 0.162 4.801 4.640 -0.002 0.000 0.237 159 D C 0.645 177.004 176.300 0.098 0.000 1.190 159 D CA -0.097 53.835 54.000 -0.112 0.000 0.867 159 D CB 1.134 41.868 40.800 -0.110 0.000 1.050 159 D HN 0.391 nan 8.370 nan 0.000 0.491 160 V N 1.339 121.365 119.914 0.186 0.000 3.376 160 V HA 0.209 4.328 4.120 -0.002 0.000 0.313 160 V C 1.243 177.515 176.094 0.296 0.000 1.393 160 V CA 0.074 62.553 62.300 0.299 0.000 1.125 160 V CB 0.079 32.086 31.823 0.307 0.000 1.037 160 V HN 0.318 nan 8.190 nan 0.000 0.440 161 S N 0.778 116.629 115.700 0.250 0.000 2.427 161 S HA 0.112 4.581 4.470 -0.002 0.000 0.224 161 S C 2.012 176.706 174.600 0.157 0.000 1.047 161 S CA 0.615 58.933 58.200 0.197 0.000 0.953 161 S CB -0.051 63.271 63.200 0.203 0.000 0.824 161 S HN 0.490 nan 8.310 nan 0.000 0.502 162 R N 0.943 121.545 120.500 0.170 0.000 2.066 162 R HA 0.178 4.516 4.340 -0.002 0.000 0.232 162 R C 0.137 176.352 176.300 -0.143 0.000 1.131 162 R CA 1.224 57.354 56.100 0.050 0.000 0.955 162 R CB -0.364 30.012 30.300 0.128 0.000 0.851 162 R HN 0.451 nan 8.270 nan 0.000 0.432 163 H N -2.165 116.984 119.070 0.130 0.000 2.667 163 H HA 0.277 4.832 4.556 -0.002 0.000 0.353 163 H C -1.384 173.917 175.328 -0.045 0.000 1.072 163 H CA -0.907 55.137 56.048 -0.006 0.000 1.214 163 H CB 1.438 31.155 29.762 -0.076 0.000 1.600 163 H HN -0.049 nan 8.280 nan 0.000 0.527 164 F N 3.410 123.259 119.950 -0.167 0.000 2.399 164 F HA 0.392 4.918 4.527 -0.002 0.000 0.342 164 F C -1.261 174.289 175.800 -0.417 0.000 1.106 164 F CA -0.546 57.355 58.000 -0.164 0.000 1.196 164 F CB 0.232 39.146 39.000 -0.142 0.000 1.163 164 F HN 0.375 nan 8.300 nan 0.000 0.547 165 F N 3.856 123.289 119.950 -0.862 0.000 2.507 165 F HA 0.518 5.044 4.527 -0.002 0.000 0.328 165 F C 0.690 175.914 175.800 -0.960 0.000 1.136 165 F CA -0.804 56.817 58.000 -0.632 0.000 0.930 165 F CB 1.355 40.184 39.000 -0.285 0.000 1.166 165 F HN 0.674 nan 8.300 nan 0.000 0.436 166 G N 1.484 109.993 108.800 -0.484 0.000 2.683 166 G HA2 0.293 4.252 3.960 -0.002 0.000 0.260 166 G HA3 0.293 4.252 3.960 -0.002 0.000 0.260 166 G C 0.984 175.913 174.900 0.049 0.000 1.238 166 G CA -0.595 44.412 45.100 -0.155 0.000 0.934 166 G HN 0.509 nan 8.290 nan 0.000 0.534 167 V N 0.413 120.406 119.914 0.132 0.000 2.252 167 V HA -0.201 3.917 4.120 -0.002 0.000 0.249 167 V C 2.594 178.648 176.094 -0.067 0.000 1.056 167 V CA 2.476 64.778 62.300 0.003 0.000 1.022 167 V CB -0.500 31.324 31.823 0.002 0.000 0.641 167 V HN 0.637 nan 8.190 nan 0.000 0.445 168 D N -0.424 119.949 120.400 -0.045 0.000 2.144 168 D HA -0.148 4.491 4.640 -0.002 0.000 0.199 168 D C 2.233 178.509 176.300 -0.040 0.000 0.984 168 D CA 1.208 55.164 54.000 -0.074 0.000 0.834 168 D CB -0.191 40.586 40.800 -0.039 0.000 0.955 168 D HN 0.595 nan 8.370 nan 0.000 0.465 169 E N 0.065 120.272 120.200 0.012 0.000 2.152 169 E HA -0.071 4.278 4.350 -0.002 0.000 0.192 169 E C 2.192 178.814 176.600 0.036 0.000 0.983 169 E CA 0.335 56.771 56.400 0.061 0.000 0.818 169 E CB 0.257 30.058 29.700 0.168 0.000 0.758 169 E HN 0.084 nan 8.360 nan 0.000 0.467 170 V N 1.531 121.450 119.914 0.007 0.000 2.453 170 V HA -0.213 3.906 4.120 -0.002 0.000 0.247 170 V C 2.024 178.131 176.094 0.021 0.000 1.048 170 V CA 1.542 63.845 62.300 0.005 0.000 1.049 170 V CB -0.295 31.503 31.823 -0.041 0.000 0.672 170 V HN 0.166 nan 8.190 nan 0.000 0.457 171 K N 0.026 120.376 120.400 -0.083 0.000 2.097 171 K HA -0.200 4.118 4.320 -0.002 0.000 0.206 171 K C 2.355 178.978 176.600 0.038 0.000 1.049 171 K CA 1.502 57.688 56.287 -0.168 0.000 0.933 171 K CB -0.224 31.881 32.500 -0.657 0.000 0.717 171 K HN 0.344 nan 8.250 nan 0.000 0.442 172 R N 0.071 120.591 120.500 0.033 0.000 2.081 172 R HA -0.190 4.149 4.340 -0.002 0.000 0.235 172 R C 2.152 178.532 176.300 0.133 0.000 1.131 172 R CA 1.397 57.549 56.100 0.087 0.000 0.960 172 R CB -0.347 29.997 30.300 0.074 0.000 0.856 172 R HN 0.178 nan 8.270 nan 0.000 0.436 173 Y N 1.044 121.347 120.300 0.005 0.000 2.242 173 Y HA -0.098 4.451 4.550 -0.002 0.000 0.291 173 Y C 1.936 177.859 175.900 0.039 0.000 1.137 173 Y CA 1.423 59.520 58.100 -0.004 0.000 1.181 173 Y CB -0.101 38.298 38.460 -0.101 0.000 0.989 173 Y HN 0.042 nan 8.280 nan 0.000 0.527 174 I N -0.133 120.501 120.570 0.106 0.000 2.208 174 I HA -0.352 3.817 4.170 -0.002 0.000 0.245 174 I C 1.835 178.004 176.117 0.087 0.000 1.097 174 I CA 1.749 63.103 61.300 0.091 0.000 1.363 174 I CB -0.346 37.787 38.000 0.220 0.000 1.051 174 I HN 0.194 nan 8.210 nan 0.000 0.413 175 D N 0.300 120.794 120.400 0.156 0.000 2.219 175 D HA -0.113 4.525 4.640 -0.002 0.000 0.205 175 D C 2.297 178.648 176.300 0.085 0.000 0.970 175 D CA 0.718 54.813 54.000 0.159 0.000 0.851 175 D CB -0.167 40.750 40.800 0.196 0.000 0.943 175 D HN 0.235 nan 8.370 nan 0.000 0.488 176 R N 0.776 121.291 120.500 0.026 0.000 2.066 176 R HA -0.080 4.259 4.340 -0.002 0.000 0.232 176 R C 2.559 178.902 176.300 0.071 0.000 1.131 176 R CA 0.892 57.044 56.100 0.085 0.000 0.955 176 R CB -1.247 29.065 30.300 0.021 0.000 0.851 176 R HN 0.303 nan 8.270 nan 0.000 0.432 177 V N -1.263 118.574 119.914 -0.129 0.000 2.548 177 V HA 0.048 4.167 4.120 -0.002 0.000 0.249 177 V C 2.295 178.503 176.094 0.190 0.000 1.055 177 V CA 1.595 63.882 62.300 -0.022 0.000 1.065 177 V CB -1.006 30.618 31.823 -0.332 0.000 0.681 177 V HN 0.164 nan 8.190 nan 0.000 0.462 178 A N 0.668 123.560 122.820 0.119 0.000 2.076 178 A HA -0.165 4.154 4.320 -0.002 0.000 0.220 178 A C 2.352 179.966 177.584 0.051 0.000 1.160 178 A CA 1.837 53.988 52.037 0.190 0.000 0.653 178 A CB -0.651 18.505 19.000 0.261 0.000 0.801 178 A HN 0.615 nan 8.150 nan 0.000 0.455 179 R N -1.893 118.515 120.500 -0.154 0.000 2.152 179 R HA -0.140 4.199 4.340 -0.002 0.000 0.232 179 R C 0.401 176.266 176.300 -0.724 0.000 1.117 179 R CA 1.485 57.268 56.100 -0.528 0.000 0.981 179 R CB -0.264 29.515 30.300 -0.868 0.000 0.870 179 R HN 0.703 nan 8.270 nan 0.000 0.451 180 Y N 0.022 120.388 120.300 0.111 0.000 2.658 180 Y HA 0.269 4.818 4.550 -0.002 0.000 0.276 180 Y C 0.022 175.824 175.900 -0.164 0.000 1.167 180 Y CA -0.669 57.424 58.100 -0.011 0.000 1.230 180 Y CB 0.077 38.579 38.460 0.069 0.000 1.144 180 Y HN -0.114 nan 8.280 nan 0.000 0.529 181 K N -1.724 118.648 120.400 -0.047 0.000 3.281 181 K HA -0.262 4.057 4.320 -0.002 0.000 0.295 181 K C -0.814 175.809 176.600 0.038 0.000 1.233 181 K CA 0.394 56.601 56.287 -0.132 0.000 0.866 181 K CB -2.204 29.882 32.500 -0.690 0.000 1.265 181 K HN 0.340 nan 8.250 nan 0.000 0.482 182 Y N 1.718 122.094 120.300 0.126 0.000 2.480 182 Y HA -0.030 4.519 4.550 -0.002 0.000 0.338 182 Y C 1.734 177.713 175.900 0.133 0.000 1.220 182 Y CA 0.826 59.001 58.100 0.126 0.000 1.430 182 Y CB 0.352 38.870 38.460 0.097 0.000 1.311 182 Y HN 0.258 nan 8.280 nan 0.000 0.575 183 N N -0.017 118.826 118.700 0.239 0.000 2.159 183 N HA 0.128 4.866 4.740 -0.002 0.000 0.217 183 N C -1.003 174.508 175.510 0.002 0.000 1.223 183 N CA -0.183 52.960 53.050 0.154 0.000 0.896 183 N CB 0.531 39.125 38.487 0.178 0.000 1.064 183 N HN 0.446 nan 8.380 nan 0.000 0.518 184 K N 0.380 120.750 120.400 -0.050 0.000 2.468 184 K HA 0.413 4.731 4.320 -0.002 0.000 0.252 184 K C -1.861 174.700 176.600 -0.065 0.000 0.932 184 K CA -0.802 55.377 56.287 -0.179 0.000 0.794 184 K CB 2.664 34.814 32.500 -0.584 0.000 1.241 184 K HN -0.017 nan 8.250 nan 0.000 0.428 185 L N 3.030 124.235 121.223 -0.030 0.000 2.316 185 L HA 0.302 4.641 4.340 -0.002 0.000 0.280 185 L C -0.910 176.025 176.870 0.108 0.000 1.006 185 L CA -0.228 54.628 54.840 0.028 0.000 0.836 185 L CB 0.797 42.867 42.059 0.018 0.000 1.221 185 L HN 0.674 nan 8.230 nan 0.000 0.418 186 H N 6.016 125.094 119.070 0.014 0.000 2.652 186 H HA 0.434 4.989 4.556 -0.002 0.000 0.298 186 H C -1.285 174.053 175.328 0.018 0.000 1.076 186 H CA -0.824 55.250 56.048 0.045 0.000 1.360 186 H CB 0.834 30.638 29.762 0.069 0.000 1.421 186 H HN 0.608 nan 8.280 nan 0.000 0.464 187 L N 5.791 127.167 121.223 0.255 0.000 2.280 187 L HA 0.107 4.446 4.340 -0.002 0.000 0.287 187 L C -0.263 176.674 176.870 0.113 0.000 1.023 187 L CA -0.777 54.134 54.840 0.118 0.000 0.819 187 L CB 1.105 43.283 42.059 0.198 0.000 1.212 187 L HN 0.716 nan 8.230 nan 0.000 0.420 188 H N 4.118 123.103 119.070 -0.140 0.000 3.014 188 H HA 0.218 4.773 4.556 -0.002 0.000 0.266 188 H C 0.688 176.009 175.328 -0.010 0.000 1.455 188 H CA -0.039 55.953 56.048 -0.094 0.000 1.402 188 H CB 0.402 30.058 29.762 -0.177 0.000 1.626 188 H HN 0.560 nan 8.280 nan 0.000 0.520 189 L N 2.443 123.574 121.223 -0.152 0.000 2.552 189 L HA 0.064 4.403 4.340 -0.002 0.000 0.227 189 L C 0.366 177.003 176.870 -0.389 0.000 1.146 189 L CA 0.387 55.122 54.840 -0.176 0.000 0.858 189 L CB -0.147 41.797 42.059 -0.190 0.000 0.969 189 L HN 0.532 nan 8.230 nan 0.000 0.451 190 S N -2.610 112.796 115.700 -0.489 0.000 2.537 190 S HA 0.600 5.068 4.470 -0.002 0.000 0.270 190 S C -1.055 173.402 174.600 -0.237 0.000 1.142 190 S CA -0.967 56.978 58.200 -0.424 0.000 0.870 190 S CB 3.227 65.955 63.200 -0.788 0.000 1.112 190 S HN 0.043 nan 8.310 nan 0.000 0.466 191 D N -0.442 119.967 120.400 0.015 0.000 3.376 191 D HA 0.243 4.881 4.640 -0.002 0.000 0.344 191 D C -0.498 175.913 176.300 0.185 0.000 1.428 191 D CA -0.378 53.713 54.000 0.152 0.000 0.949 191 D CB 1.161 42.118 40.800 0.261 0.000 1.451 191 D HN 0.495 nan 8.370 nan 0.000 0.578 192 D N -0.191 120.330 120.400 0.202 0.000 2.183 192 D HA -0.083 4.556 4.640 -0.002 0.000 0.203 192 D C 1.200 177.679 176.300 0.298 0.000 0.969 192 D CA 1.217 55.334 54.000 0.196 0.000 0.842 192 D CB 0.294 41.165 40.800 0.119 0.000 0.957 192 D HN 0.213 nan 8.370 nan 0.000 0.484 193 Q N -0.163 119.795 119.800 0.262 0.000 2.360 193 Q HA 0.353 4.692 4.340 -0.002 0.000 0.202 193 Q C 0.588 176.644 176.000 0.094 0.000 0.915 193 Q CA 0.030 55.931 55.803 0.163 0.000 0.943 193 Q CB 1.432 30.212 28.738 0.070 0.000 1.064 193 Q HN 0.128 nan 8.270 nan 0.000 0.511 194 G N -0.910 107.967 108.800 0.129 0.000 2.442 194 G HA2 0.260 4.219 3.960 -0.002 0.000 0.296 194 G HA3 0.260 4.219 3.960 -0.002 0.000 0.296 194 G C -2.445 172.555 174.900 0.166 0.000 1.564 194 G CA -0.878 44.290 45.100 0.114 0.000 0.828 194 G HN 0.071 nan 8.290 nan 0.000 0.571 195 W N 3.066 124.365 121.300 -0.002 0.000 2.411 195 W HA 0.535 5.194 4.660 -0.002 0.000 0.317 195 W C -0.427 176.078 176.519 -0.023 0.000 1.030 195 W CA -1.014 56.334 57.345 0.005 0.000 1.239 195 W CB 1.673 31.143 29.460 0.018 0.000 1.304 195 W HN 0.455 nan 8.180 nan 0.000 0.437 196 R N 5.098 125.489 120.500 -0.182 0.000 2.468 196 R HA 0.177 4.516 4.340 -0.002 0.000 0.280 196 R C -0.491 175.827 176.300 0.029 0.000 0.963 196 R CA -0.421 55.635 56.100 -0.073 0.000 1.083 196 R CB 0.276 30.544 30.300 -0.053 0.000 1.200 196 R HN 0.371 nan 8.270 nan 0.000 0.541 197 I N 0.121 120.711 120.570 0.035 0.000 2.499 197 I HA 0.435 4.604 4.170 -0.002 0.000 0.288 197 I C -0.843 175.454 176.117 0.300 0.000 1.048 197 I CA -1.346 60.049 61.300 0.158 0.000 1.062 197 I CB 1.838 39.794 38.000 -0.073 0.000 1.238 197 I HN 0.099 nan 8.210 nan 0.000 0.426 198 A N 8.059 131.028 122.820 0.249 0.000 2.488 198 A HA 0.526 4.845 4.320 -0.002 0.000 0.249 198 A C -0.477 177.210 177.584 0.172 0.000 1.083 198 A CA 0.089 52.226 52.037 0.166 0.000 0.768 198 A CB -0.240 18.869 19.000 0.181 0.000 1.017 198 A HN 0.535 nan 8.150 nan 0.000 0.496 199 I N 3.385 124.049 120.570 0.157 0.000 2.411 199 I HA 0.159 4.328 4.170 -0.002 0.000 0.284 199 I C 0.057 176.247 176.117 0.121 0.000 1.012 199 I CA -0.438 60.949 61.300 0.145 0.000 1.119 199 I CB 1.138 39.235 38.000 0.161 0.000 1.261 199 I HN 0.689 nan 8.210 nan 0.000 0.448 200 D N 3.054 123.510 120.400 0.094 0.000 2.116 200 D HA -0.179 4.460 4.640 -0.002 0.000 0.193 200 D C 2.011 178.343 176.300 0.053 0.000 0.998 200 D CA 1.887 55.928 54.000 0.068 0.000 0.836 200 D CB 0.183 41.014 40.800 0.052 0.000 0.951 200 D HN 0.611 nan 8.370 nan 0.000 0.449 201 S N -1.108 114.639 115.700 0.079 0.000 2.442 201 S HA -0.157 4.312 4.470 -0.002 0.000 0.236 201 S C 0.531 175.033 174.600 -0.163 0.000 1.007 201 S CA 0.480 58.684 58.200 0.007 0.000 0.965 201 S CB -0.381 62.899 63.200 0.132 0.000 0.773 201 S HN 0.272 nan 8.310 nan 0.000 0.504 202 W N 1.328 122.593 121.300 -0.057 0.000 2.036 202 W HA 0.489 5.148 4.660 -0.002 0.000 0.294 202 W C -2.566 173.978 176.519 0.041 0.000 0.948 202 W CA -2.260 55.045 57.345 -0.066 0.000 1.774 202 W CB 0.808 30.129 29.460 -0.233 0.000 1.950 202 W HN 0.078 nan 8.180 nan 0.000 0.384 203 P HA -0.238 nan 4.420 nan 0.000 0.216 203 P C 1.587 178.932 177.300 0.075 0.000 1.154 203 P CA 2.112 65.274 63.100 0.103 0.000 0.865 203 P CB 0.334 32.068 31.700 0.057 0.000 0.789 204 R N -1.020 119.568 120.500 0.147 0.000 2.189 204 R HA -0.003 4.336 4.340 -0.002 0.000 0.223 204 R C 2.251 178.568 176.300 0.029 0.000 1.092 204 R CA 0.654 56.750 56.100 -0.006 0.000 0.989 204 R CB -0.791 29.288 30.300 -0.369 0.000 0.876 204 R HN 0.258 nan 8.270 nan 0.000 0.457 205 L N -0.114 121.147 121.223 0.063 0.000 2.013 205 L HA -0.248 4.091 4.340 -0.002 0.000 0.212 205 L C 2.555 179.307 176.870 -0.196 0.000 1.073 205 L CA 1.693 56.363 54.840 -0.283 0.000 0.753 205 L CB -0.536 40.948 42.059 -0.958 0.000 0.890 205 L HN 0.260 nan 8.230 nan 0.000 0.432 206 A N -0.161 122.545 122.820 -0.190 0.000 1.871 206 A HA -0.125 4.194 4.320 -0.002 0.000 0.211 206 A C 2.424 179.705 177.584 -0.505 0.000 1.207 206 A CA 1.479 53.283 52.037 -0.387 0.000 0.620 206 A CB -0.929 17.611 19.000 -0.768 0.000 0.860 206 A HN 0.470 nan 8.150 nan 0.000 0.450 207 T N -3.658 110.688 114.554 -0.347 0.000 2.833 207 T HA -0.196 4.153 4.350 -0.002 0.000 0.269 207 T C 1.742 176.464 174.700 0.037 0.000 1.054 207 T CA 1.791 63.827 62.100 -0.106 0.000 1.135 207 T CB -0.375 68.480 68.868 -0.021 0.000 0.869 207 T HN 0.458 nan 8.240 nan 0.000 0.466 208 Y N 1.418 121.658 120.300 -0.100 0.000 2.472 208 Y HA 0.473 5.022 4.550 -0.002 0.000 0.288 208 Y C 2.669 178.550 175.900 -0.032 0.000 1.154 208 Y CA 0.320 58.378 58.100 -0.070 0.000 1.238 208 Y CB -0.424 37.966 38.460 -0.116 0.000 1.287 208 Y HN 0.181 nan 8.280 nan 0.000 0.524 209 G N -0.597 108.209 108.800 0.009 0.000 2.470 209 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.220 209 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.220 209 G C 1.529 176.441 174.900 0.021 0.000 1.121 209 G CA 0.830 45.937 45.100 0.012 0.000 0.766 209 G HN 0.567 nan 8.290 nan 0.000 0.553 210 G N 0.267 109.070 108.800 0.004 0.000 3.233 210 G HA2 0.206 4.164 3.960 -0.002 0.000 0.234 210 G HA3 0.206 4.164 3.960 -0.002 0.000 0.234 210 G C 1.697 176.573 174.900 -0.039 0.000 1.137 210 G CA 0.945 46.053 45.100 0.014 0.000 0.763 210 G HN 0.506 nan 8.290 nan 0.000 0.549 211 S N -0.966 114.676 115.700 -0.097 0.000 2.474 211 S HA 0.087 4.556 4.470 -0.002 0.000 0.235 211 S C 1.058 175.589 174.600 -0.115 0.000 0.997 211 S CA 1.187 59.323 58.200 -0.106 0.000 0.949 211 S CB 0.090 63.189 63.200 -0.169 0.000 0.766 211 S HN 0.268 nan 8.310 nan 0.000 0.517 212 T N 0.334 114.816 114.554 -0.121 0.000 2.618 212 T HA 0.600 4.949 4.350 -0.002 0.000 0.286 212 T C -1.938 172.710 174.700 -0.086 0.000 1.027 212 T CA -0.347 61.692 62.100 -0.101 0.000 1.063 212 T CB 1.721 70.522 68.868 -0.112 0.000 1.440 212 T HN 0.625 nan 8.240 nan 0.000 0.505 213 E N -0.676 119.465 120.200 -0.099 0.000 2.415 213 E HA 0.517 4.866 4.350 -0.002 0.000 0.271 213 E C -1.397 175.076 176.600 -0.211 0.000 1.094 213 E CA -0.997 55.322 56.400 -0.135 0.000 0.881 213 E CB 0.692 30.314 29.700 -0.130 0.000 1.581 213 E HN 0.364 nan 8.360 nan 0.000 0.460 214 V N 1.151 120.852 119.914 -0.354 0.000 2.644 214 V HA 0.250 4.369 4.120 -0.002 0.000 0.305 214 V C 1.460 177.414 176.094 -0.232 0.000 1.053 214 V CA 2.227 64.312 62.300 -0.358 0.000 1.186 214 V CB 0.062 31.598 31.823 -0.479 0.000 0.895 214 V HN 1.040 nan 8.190 nan 0.000 0.490 215 G N 3.179 111.890 108.800 -0.148 0.000 2.199 215 G HA2 0.066 4.024 3.960 -0.002 0.000 0.254 215 G HA3 0.066 4.024 3.960 -0.002 0.000 0.254 215 G C 1.004 175.866 174.900 -0.063 0.000 0.982 215 G CA 0.255 45.318 45.100 -0.062 0.000 0.632 215 G HN 2.423 nan 8.290 nan 0.000 0.529 216 G N -1.176 107.569 108.800 -0.092 0.000 2.725 216 G HA2 0.470 4.429 3.960 -0.002 0.000 0.220 216 G HA3 0.470 4.429 3.960 -0.002 0.000 0.220 216 G C 1.138 176.009 174.900 -0.049 0.000 1.357 216 G CA 1.116 46.172 45.100 -0.074 0.000 0.866 216 G HN 2.737 nan 8.290 nan 0.000 0.548 217 G N -1.319 107.455 108.800 -0.043 0.000 2.681 217 G HA2 0.260 4.219 3.960 -0.002 0.000 0.220 217 G HA3 0.260 4.219 3.960 -0.002 0.000 0.220 217 G C -2.236 172.642 174.900 -0.037 0.000 1.353 217 G CA 0.364 45.446 45.100 -0.030 0.000 0.872 217 G HN 1.427 nan 8.290 nan 0.000 0.557 218 P HA 0.381 nan 4.420 nan 0.000 0.266 218 P C 0.860 178.136 177.300 -0.041 0.000 1.195 218 P CA 0.997 64.077 63.100 -0.035 0.000 0.768 218 P CB 0.932 32.619 31.700 -0.022 0.000 0.838 219 G N 1.162 109.917 108.800 -0.076 0.000 2.930 219 G HA2 0.670 4.629 3.960 -0.002 0.000 0.209 219 G HA3 0.670 4.629 3.960 -0.002 0.000 0.209 219 G C 0.064 174.810 174.900 -0.256 0.000 2.018 219 G CA -0.051 44.983 45.100 -0.109 0.000 0.751 219 G HN 0.834 nan 8.290 nan 0.000 0.770 220 G N -2.187 106.318 108.800 -0.491 0.000 2.351 220 G HA2 0.561 4.520 3.960 -0.002 0.000 0.353 220 G HA3 0.561 4.520 3.960 -0.002 0.000 0.353 220 G C -1.201 172.901 174.900 -1.330 0.000 1.358 220 G CA 0.054 44.520 45.100 -1.056 0.000 0.995 220 G HN 1.946 nan 8.290 nan 0.000 0.611 221 Y N -2.517 117.004 120.300 -1.299 0.000 2.732 221 Y HA 0.699 5.248 4.550 -0.002 0.000 0.342 221 Y C -1.820 173.894 175.900 -0.309 0.000 1.203 221 Y CA -2.283 55.351 58.100 -0.776 0.000 1.092 221 Y CB 0.440 38.720 38.460 -0.299 0.000 1.345 221 Y HN 0.818 nan 8.280 nan 0.000 0.458 222 Y N 1.498 122.030 120.300 0.387 0.000 2.326 222 Y HA 0.531 5.080 4.550 -0.002 0.000 0.337 222 Y C 0.941 177.074 175.900 0.390 0.000 1.023 222 Y CA -0.781 57.529 58.100 0.351 0.000 1.143 222 Y CB 1.231 39.932 38.460 0.401 0.000 1.183 222 Y HN 0.781 nan 8.280 nan 0.000 0.485 223 T N -0.376 114.440 114.554 0.437 0.000 2.726 223 T HA 0.142 4.491 4.350 -0.002 0.000 0.294 223 T C 1.229 176.128 174.700 0.331 0.000 1.013 223 T CA -0.894 61.429 62.100 0.371 0.000 0.996 223 T CB 0.856 69.876 68.868 0.253 0.000 1.016 223 T HN 0.478 nan 8.240 nan 0.000 0.529 224 K N 0.677 121.229 120.400 0.254 0.000 2.063 224 K HA -0.089 4.230 4.320 -0.002 0.000 0.208 224 K C 2.585 179.316 176.600 0.218 0.000 1.048 224 K CA 1.617 58.041 56.287 0.227 0.000 0.928 224 K CB -1.286 31.311 32.500 0.162 0.000 0.713 224 K HN 0.766 nan 8.250 nan 0.000 0.442 225 A N 1.651 124.574 122.820 0.173 0.000 1.902 225 A HA -0.187 4.132 4.320 -0.002 0.000 0.217 225 A C 2.111 179.771 177.584 0.126 0.000 1.181 225 A CA 1.569 53.684 52.037 0.129 0.000 0.623 225 A CB -0.397 18.665 19.000 0.103 0.000 0.818 225 A HN 0.394 nan 8.150 nan 0.000 0.443 226 E N -1.801 118.503 120.200 0.172 0.000 2.110 226 E HA -0.200 4.149 4.350 -0.002 0.000 0.193 226 E C 1.872 178.524 176.600 0.087 0.000 0.988 226 E CA 1.374 57.866 56.400 0.153 0.000 0.804 226 E CB -0.281 29.582 29.700 0.271 0.000 0.745 226 E HN 0.764 nan 8.360 nan 0.000 0.458 227 Y N 1.888 122.223 120.300 0.058 0.000 2.200 227 Y HA -0.180 4.369 4.550 -0.002 0.000 0.290 227 Y C 1.887 177.770 175.900 -0.027 0.000 1.137 227 Y CA 1.522 59.605 58.100 -0.030 0.000 1.163 227 Y CB 0.102 38.610 38.460 0.080 0.000 0.988 227 Y HN -0.170 nan 8.280 nan 0.000 0.518 228 K N -0.359 120.060 120.400 0.032 0.000 2.103 228 K HA -0.240 4.078 4.320 -0.002 0.000 0.207 228 K C 1.993 178.537 176.600 -0.094 0.000 1.048 228 K CA 1.617 57.884 56.287 -0.033 0.000 0.930 228 K CB -0.147 32.384 32.500 0.050 0.000 0.716 228 K HN 0.219 nan 8.250 nan 0.000 0.444 229 E N 1.482 121.642 120.200 -0.068 0.000 2.106 229 E HA -0.105 4.243 4.350 -0.002 0.000 0.192 229 E C 1.688 178.230 176.600 -0.096 0.000 0.984 229 E CA 1.065 57.431 56.400 -0.055 0.000 0.806 229 E CB -0.131 29.551 29.700 -0.030 0.000 0.750 229 E HN 0.245 nan 8.360 nan 0.000 0.458 230 I N -0.319 120.125 120.570 -0.210 0.000 2.226 230 I HA -0.244 3.925 4.170 -0.002 0.000 0.245 230 I C 2.176 178.160 176.117 -0.222 0.000 1.100 230 I CA 0.813 61.966 61.300 -0.245 0.000 1.374 230 I CB -0.190 37.550 38.000 -0.435 0.000 1.057 230 I HN 0.045 nan 8.210 nan 0.000 0.413 231 V N 0.826 120.530 119.914 -0.349 0.000 2.343 231 V HA -0.294 3.825 4.120 -0.002 0.000 0.247 231 V C 2.628 178.631 176.094 -0.151 0.000 1.051 231 V CA 1.931 64.068 62.300 -0.271 0.000 1.036 231 V CB -0.813 30.836 31.823 -0.291 0.000 0.654 231 V HN 0.427 nan 8.190 nan 0.000 0.451 232 R N -1.067 119.367 120.500 -0.109 0.000 2.073 232 R HA -0.225 4.114 4.340 -0.002 0.000 0.234 232 R C 2.391 178.651 176.300 -0.066 0.000 1.134 232 R CA 2.181 58.235 56.100 -0.077 0.000 0.952 232 R CB -0.485 29.794 30.300 -0.035 0.000 0.850 232 R HN 0.565 nan 8.270 nan 0.000 0.433 233 Y N 0.697 120.916 120.300 -0.135 0.000 2.181 233 Y HA -0.176 4.373 4.550 -0.002 0.000 0.288 233 Y C 2.179 177.995 175.900 -0.141 0.000 1.146 233 Y CA 1.702 59.734 58.100 -0.114 0.000 1.164 233 Y CB -0.394 38.015 38.460 -0.085 0.000 0.982 233 Y HN 0.229 nan 8.280 nan 0.000 0.515 234 A N 0.223 123.016 122.820 -0.045 0.000 1.902 234 A HA -0.151 4.168 4.320 -0.002 0.000 0.217 234 A C 2.406 179.833 177.584 -0.261 0.000 1.181 234 A CA 1.910 53.872 52.037 -0.125 0.000 0.623 234 A CB -1.475 17.474 19.000 -0.085 0.000 0.818 234 A HN 0.565 nan 8.150 nan 0.000 0.443 235 A N 0.318 122.980 122.820 -0.263 0.000 1.972 235 A HA -0.085 4.234 4.320 -0.002 0.000 0.219 235 A C 2.441 179.677 177.584 -0.580 0.000 1.169 235 A CA 2.218 54.045 52.037 -0.350 0.000 0.635 235 A CB -0.925 17.924 19.000 -0.253 0.000 0.810 235 A HN 1.058 nan 8.150 nan 0.000 0.446 236 S N -1.187 114.196 115.700 -0.528 0.000 2.474 236 S HA -0.030 4.439 4.470 -0.002 0.000 0.235 236 S C 1.486 175.573 174.600 -0.855 0.000 0.997 236 S CA 1.058 58.884 58.200 -0.622 0.000 0.949 236 S CB -0.160 62.776 63.200 -0.441 0.000 0.766 236 S HN 0.396 nan 8.310 nan 0.000 0.517 237 R N 0.511 120.541 120.500 -0.784 0.000 2.468 237 R HA 0.312 4.651 4.340 -0.002 0.000 0.280 237 R C -0.347 175.478 176.300 -0.792 0.000 0.963 237 R CA -0.245 55.380 56.100 -0.792 0.000 1.083 237 R CB -0.752 29.370 30.300 -0.297 0.000 1.200 237 R HN 0.491 nan 8.270 nan 0.000 0.541 238 H N -0.481 118.139 119.070 -0.750 0.000 2.770 238 H HA -0.205 4.350 4.556 -0.002 0.000 0.309 238 H C -0.781 174.416 175.328 -0.218 0.000 1.206 238 H CA 0.736 56.492 56.048 -0.486 0.000 1.147 238 H CB -1.575 27.815 29.762 -0.620 0.000 1.422 238 H HN 0.159 nan 8.280 nan 0.000 0.420 239 L N 1.125 122.254 121.223 -0.157 0.000 2.325 239 L HA 0.264 4.603 4.340 -0.002 0.000 0.281 239 L C 0.755 177.575 176.870 -0.084 0.000 1.004 239 L CA -0.241 54.559 54.840 -0.066 0.000 0.823 239 L CB 2.193 44.223 42.059 -0.048 0.000 1.236 239 L HN 0.189 nan 8.230 nan 0.000 0.415 240 E N 3.014 123.178 120.200 -0.061 0.000 2.194 240 E HA 0.272 4.621 4.350 -0.002 0.000 0.284 240 E C -1.018 175.562 176.600 -0.032 0.000 1.035 240 E CA -0.654 55.719 56.400 -0.045 0.000 0.836 240 E CB 1.338 31.026 29.700 -0.021 0.000 1.070 240 E HN 0.300 nan 8.360 nan 0.000 0.401 241 V N 5.321 125.229 119.914 -0.010 0.000 2.488 241 V HA 0.086 4.205 4.120 -0.002 0.000 0.277 241 V C -0.063 176.094 176.094 0.105 0.000 1.046 241 V CA -0.406 61.912 62.300 0.030 0.000 0.986 241 V CB 1.309 33.128 31.823 -0.007 0.000 0.989 241 V HN 0.497 nan 8.190 nan 0.000 0.475 242 V N 8.452 128.448 119.914 0.135 0.000 2.275 242 V HA 0.322 4.441 4.120 -0.002 0.000 0.272 242 V C -2.043 174.188 176.094 0.228 0.000 1.028 242 V CA -1.556 60.855 62.300 0.186 0.000 0.810 242 V CB 1.474 33.387 31.823 0.150 0.000 1.043 242 V HN 0.751 nan 8.190 nan 0.000 0.453 243 P HA 0.313 nan 4.420 nan 0.000 0.278 243 P C -0.710 176.690 177.300 0.167 0.000 1.238 243 P CA -0.287 62.940 63.100 0.212 0.000 0.794 243 P CB 1.767 33.572 31.700 0.175 0.000 0.955 244 E N 2.614 122.891 120.200 0.128 0.000 2.224 244 E HA 0.408 4.757 4.350 -0.002 0.000 0.265 244 E C -1.141 175.410 176.600 -0.083 0.000 0.878 244 E CA -0.723 55.725 56.400 0.081 0.000 0.759 244 E CB 1.080 30.859 29.700 0.131 0.000 1.164 244 E HN 0.276 nan 8.360 nan 0.000 0.414 245 I N 4.131 124.668 120.570 -0.056 0.000 2.405 245 I HA 0.187 4.356 4.170 -0.002 0.000 0.280 245 I C -0.239 175.882 176.117 0.006 0.000 1.027 245 I CA -0.691 60.515 61.300 -0.158 0.000 1.161 245 I CB 1.084 39.008 38.000 -0.126 0.000 1.300 245 I HN 0.586 nan 8.210 nan 0.000 0.463 246 D N 8.625 129.016 120.400 -0.016 0.000 2.425 246 D HA 0.447 5.086 4.640 -0.002 0.000 0.247 246 D C -0.307 176.108 176.300 0.192 0.000 1.147 246 D CA 0.348 54.439 54.000 0.150 0.000 0.879 246 D CB 0.729 41.613 40.800 0.141 0.000 1.179 246 D HN 0.502 nan 8.370 nan 0.000 0.456 247 M N 1.992 121.740 119.600 0.247 0.000 2.534 247 M HA 0.381 4.860 4.480 -0.002 0.000 0.280 247 M C -2.701 173.726 176.300 0.212 0.000 1.217 247 M CA -1.443 53.982 55.300 0.208 0.000 0.893 247 M CB 2.919 35.718 32.600 0.331 0.000 1.730 247 M HN -0.129 nan 8.290 nan 0.000 0.483 248 P HA 0.154 nan 4.420 nan 0.000 0.240 248 P C 0.561 177.748 177.300 -0.189 0.000 1.190 248 P CA 0.700 63.531 63.100 -0.449 0.000 0.781 248 P CB 0.312 31.338 31.700 -1.123 0.000 0.931 249 G N -0.762 108.003 108.800 -0.058 0.000 2.557 249 G HA2 0.161 4.120 3.960 -0.002 0.000 0.292 249 G HA3 0.161 4.120 3.960 -0.002 0.000 0.292 249 G C -0.155 174.720 174.900 -0.042 0.000 1.237 249 G CA -0.284 44.737 45.100 -0.130 0.000 0.978 249 G HN 0.248 nan 8.290 nan 0.000 0.498 250 H N -1.359 117.572 119.070 -0.232 0.000 2.713 250 H HA -0.178 4.377 4.556 -0.002 0.000 0.311 250 H C 1.147 176.432 175.328 -0.072 0.000 1.175 250 H CA 1.286 57.221 56.048 -0.187 0.000 1.143 250 H CB -1.778 27.929 29.762 -0.092 0.000 1.434 250 H HN 0.646 nan 8.280 nan 0.000 0.418 251 T N -4.440 110.095 114.554 -0.033 0.000 3.182 251 T HA 0.075 4.424 4.350 -0.002 0.000 0.277 251 T C 1.332 176.062 174.700 0.050 0.000 1.013 251 T CA 0.219 62.358 62.100 0.065 0.000 0.900 251 T CB 0.299 69.190 68.868 0.038 0.000 1.098 251 T HN 0.224 nan 8.240 nan 0.000 0.543 252 N N 2.305 121.011 118.700 0.010 0.000 2.149 252 N HA -0.065 4.674 4.740 -0.002 0.000 0.188 252 N C 2.102 177.690 175.510 0.129 0.000 1.019 252 N CA 1.558 54.649 53.050 0.067 0.000 0.857 252 N CB -0.447 38.114 38.487 0.125 0.000 0.997 252 N HN 0.531 nan 8.380 nan 0.000 0.426 253 A N 0.208 123.137 122.820 0.181 0.000 1.908 253 A HA -0.044 4.275 4.320 -0.002 0.000 0.218 253 A C 2.331 180.025 177.584 0.183 0.000 1.181 253 A CA 2.002 54.164 52.037 0.208 0.000 0.627 253 A CB -1.267 17.912 19.000 0.297 0.000 0.818 253 A HN 0.446 nan 8.150 nan 0.000 0.445 254 A N -0.379 122.552 122.820 0.185 0.000 1.873 254 A HA 0.027 4.346 4.320 -0.002 0.000 0.215 254 A C 2.166 179.715 177.584 -0.058 0.000 1.186 254 A CA 1.380 53.405 52.037 -0.020 0.000 0.616 254 A CB -0.614 18.349 19.000 -0.062 0.000 0.823 254 A HN 0.464 nan 8.150 nan 0.000 0.442 255 L N -0.676 120.522 121.223 -0.042 0.000 2.079 255 L HA -0.208 4.131 4.340 -0.002 0.000 0.210 255 L C 2.975 179.860 176.870 0.026 0.000 1.081 255 L CA 1.134 55.947 54.840 -0.046 0.000 0.752 255 L CB -0.513 41.525 42.059 -0.034 0.000 0.896 255 L HN 0.437 nan 8.230 nan 0.000 0.433 256 A N -1.148 121.725 122.820 0.088 0.000 2.119 256 A HA -0.099 4.220 4.320 -0.002 0.000 0.217 256 A C 2.420 180.127 177.584 0.205 0.000 1.153 256 A CA 1.589 53.721 52.037 0.159 0.000 0.692 256 A CB -0.274 18.847 19.000 0.201 0.000 0.799 256 A HN 0.371 nan 8.150 nan 0.000 0.458 257 S N -1.987 113.804 115.700 0.151 0.000 2.458 257 S HA 0.152 4.621 4.470 -0.002 0.000 0.223 257 S C -0.380 174.007 174.600 -0.354 0.000 1.019 257 S CA 0.426 58.636 58.200 0.017 0.000 0.937 257 S CB -0.127 63.133 63.200 0.100 0.000 0.788 257 S HN 0.561 nan 8.310 nan 0.000 0.511 258 Y N -0.017 120.241 120.300 -0.070 0.000 2.373 258 Y HA 0.549 5.098 4.550 -0.002 0.000 0.327 258 Y C 0.801 176.657 175.900 -0.074 0.000 1.036 258 Y CA -1.001 57.065 58.100 -0.057 0.000 1.265 258 Y CB 0.741 39.211 38.460 0.017 0.000 1.108 258 Y HN 0.045 nan 8.280 nan 0.000 0.471 259 A N 2.059 124.894 122.820 0.025 0.000 1.948 259 A HA -0.264 4.055 4.320 -0.002 0.000 0.220 259 A C 2.008 179.607 177.584 0.025 0.000 1.177 259 A CA 2.199 54.239 52.037 0.006 0.000 0.636 259 A CB -0.392 18.595 19.000 -0.021 0.000 0.815 259 A HN 0.897 nan 8.150 nan 0.000 0.449 260 E N 0.048 120.289 120.200 0.068 0.000 2.267 260 E HA -0.156 4.192 4.350 -0.002 0.000 0.197 260 E C 1.624 178.236 176.600 0.019 0.000 0.998 260 E CA 1.174 57.611 56.400 0.061 0.000 0.830 260 E CB -0.478 29.288 29.700 0.109 0.000 0.751 260 E HN 0.645 nan 8.360 nan 0.000 0.491 261 L N 0.902 122.108 121.223 -0.029 0.000 2.395 261 L HA 0.035 4.374 4.340 -0.002 0.000 0.218 261 L C 0.895 177.699 176.870 -0.109 0.000 1.130 261 L CA 0.007 54.758 54.840 -0.148 0.000 0.826 261 L CB -0.400 41.449 42.059 -0.350 0.000 0.941 261 L HN 0.101 nan 8.230 nan 0.000 0.451 262 N N -0.913 117.751 118.700 -0.060 0.000 2.525 262 N HA 0.020 4.759 4.740 -0.002 0.000 0.271 262 N C 0.830 176.325 175.510 -0.026 0.000 1.194 262 N CA -0.172 52.852 53.050 -0.044 0.000 0.964 262 N CB 1.759 40.231 38.487 -0.026 0.000 1.126 262 N HN 0.055 nan 8.380 nan 0.000 0.452 263 c N 0.361 118.948 118.600 -0.023 0.000 2.413 263 c HA -0.151 4.418 4.570 -0.002 0.000 0.276 263 c C 1.784 175.873 174.090 -0.001 0.000 1.236 263 c CA 0.923 57.247 56.329 -0.008 0.000 1.735 263 c CB -0.759 41.747 42.510 -0.007 0.000 2.031 263 c HN 0.791 nan 8.230 nan 0.000 0.474 264 D N -0.346 120.051 120.400 -0.004 0.000 2.325 264 D HA 0.155 4.794 4.640 -0.002 0.000 0.234 264 D C 1.379 177.678 176.300 -0.002 0.000 1.122 264 D CA 0.830 54.829 54.000 -0.002 0.000 0.850 264 D CB -0.802 39.996 40.800 -0.004 0.000 0.921 264 D HN 0.513 nan 8.370 nan 0.000 0.513 265 G N -0.139 108.660 108.800 -0.002 0.000 2.200 265 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.267 265 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.267 265 G C 0.140 175.037 174.900 -0.005 0.000 0.993 265 G CA 0.635 45.734 45.100 -0.001 0.000 0.701 265 G HN 0.417 nan 8.290 nan 0.000 0.524 266 V N 0.574 120.483 119.914 -0.008 0.000 2.384 266 V HA 0.744 4.863 4.120 -0.002 0.000 0.287 266 V C 0.718 176.808 176.094 -0.007 0.000 1.020 266 V CA -0.630 61.664 62.300 -0.010 0.000 0.850 266 V CB 1.499 33.317 31.823 -0.008 0.000 0.987 266 V HN 0.956 nan 8.190 nan 0.000 0.436 267 A N 7.671 130.484 122.820 -0.011 0.000 2.451 267 A HA 0.606 4.925 4.320 -0.002 0.000 0.266 267 A C -2.215 175.383 177.584 0.023 0.000 1.119 267 A CA -0.812 51.225 52.037 0.000 0.000 0.786 267 A CB -0.262 18.724 19.000 -0.024 0.000 1.061 267 A HN 0.665 nan 8.150 nan 0.000 0.503 268 P HA 0.342 nan 4.420 nan 0.000 0.274 268 P C -2.473 174.877 177.300 0.084 0.000 1.246 268 P CA -1.058 62.073 63.100 0.050 0.000 0.795 268 P CB -0.080 31.654 31.700 0.057 0.000 1.006 269 P HA 0.153 nan 4.420 nan 0.000 0.274 269 P C -0.437 176.934 177.300 0.118 0.000 1.256 269 P CA -0.219 62.939 63.100 0.097 0.000 0.795 269 P CB 0.342 32.081 31.700 0.065 0.000 1.038 270 L N 0.922 122.195 121.223 0.083 0.000 2.456 270 L HA 0.104 4.443 4.340 -0.002 0.000 0.272 270 L C 0.267 177.210 176.870 0.122 0.000 1.189 270 L CA 0.003 54.869 54.840 0.044 0.000 0.846 270 L CB -0.200 41.793 42.059 -0.110 0.000 1.111 270 L HN 0.371 nan 8.230 nan 0.000 0.475 271 Y N 1.239 121.551 120.300 0.020 0.000 2.330 271 Y HA 0.255 4.804 4.550 -0.002 0.000 0.336 271 Y C 0.849 176.756 175.900 0.011 0.000 1.036 271 Y CA -0.788 57.333 58.100 0.034 0.000 1.125 271 Y CB 1.469 40.017 38.460 0.147 0.000 1.194 271 Y HN 0.628 nan 8.280 nan 0.000 0.469 272 T N 1.039 115.235 114.554 -0.596 0.000 3.170 272 T HA 0.414 4.763 4.350 -0.002 0.000 0.288 272 T C 0.659 174.957 174.700 -0.671 0.000 0.992 272 T CA 0.096 61.897 62.100 -0.498 0.000 0.909 272 T CB -0.332 68.381 68.868 -0.259 0.000 1.133 272 T HN 0.728 nan 8.240 nan 0.000 0.530 273 G N 1.373 109.337 108.800 -1.392 0.000 2.510 273 G HA2 0.459 4.418 3.960 -0.002 0.000 0.280 273 G HA3 0.459 4.418 3.960 -0.002 0.000 0.280 273 G C 0.542 175.234 174.900 -0.347 0.000 1.386 273 G CA 0.082 44.715 45.100 -0.778 0.000 1.047 273 G HN 0.434 nan 8.290 nan 0.000 0.527 274 T N -2.734 111.829 114.554 0.014 0.000 3.288 274 T HA 0.398 4.747 4.350 -0.002 0.000 0.293 274 T C 0.387 175.202 174.700 0.192 0.000 1.008 274 T CA -0.352 61.817 62.100 0.115 0.000 0.929 274 T CB 0.055 68.960 68.868 0.062 0.000 1.152 274 T HN 0.321 nan 8.240 nan 0.000 0.517 275 K N 1.084 121.696 120.400 0.353 0.000 2.240 275 K HA 0.776 5.094 4.320 -0.002 0.000 0.237 275 K C -0.225 176.531 176.600 0.260 0.000 1.027 275 K CA -0.880 55.557 56.287 0.250 0.000 0.937 275 K CB 1.807 34.441 32.500 0.223 0.000 1.171 275 K HN 0.219 nan 8.250 nan 0.000 0.479 276 V N -3.879 116.086 119.914 0.085 0.000 3.181 276 V HA 0.754 4.873 4.120 -0.002 0.000 0.308 276 V C 0.340 176.296 176.094 -0.229 0.000 1.214 276 V CA -0.064 62.128 62.300 -0.180 0.000 1.053 276 V CB 1.117 32.833 31.823 -0.180 0.000 1.069 276 V HN 0.924 nan 8.190 nan 0.000 0.441 277 G N 1.056 109.506 108.800 -0.582 0.000 2.176 277 G HA2 -0.277 3.681 3.960 -0.002 0.000 0.253 277 G HA3 -0.277 3.681 3.960 -0.002 0.000 0.253 277 G C 0.150 174.882 174.900 -0.281 0.000 0.979 277 G CA 1.117 45.992 45.100 -0.376 0.000 0.641 277 G HN 2.161 nan 8.290 nan 0.000 0.530 278 F N 1.728 121.520 119.950 -0.263 0.000 2.754 278 F HA 0.547 5.073 4.527 -0.002 0.000 0.297 278 F C 1.176 176.850 175.800 -0.209 0.000 1.122 278 F CA -0.020 57.852 58.000 -0.214 0.000 1.400 278 F CB -0.416 38.439 39.000 -0.241 0.000 1.117 278 F HN 0.422 nan 8.300 nan 0.000 0.587 279 S N 0.080 115.411 115.700 -0.616 0.000 2.608 279 S HA 0.691 5.159 4.470 -0.002 0.000 0.291 279 S C -0.248 174.194 174.600 -0.263 0.000 1.146 279 S CA -0.344 57.646 58.200 -0.349 0.000 1.043 279 S CB 1.756 64.685 63.200 -0.451 0.000 1.037 279 S HN 0.342 nan 8.310 nan 0.000 0.520 280 S N 1.342 116.941 115.700 -0.169 0.000 2.548 280 S HA 0.406 4.875 4.470 -0.002 0.000 0.278 280 S C -0.913 173.592 174.600 -0.158 0.000 1.150 280 S CA -0.861 57.239 58.200 -0.167 0.000 0.907 280 S CB 0.445 63.565 63.200 -0.132 0.000 1.108 280 S HN 0.777 nan 8.310 nan 0.000 0.459 281 L N 2.490 123.584 121.223 -0.214 0.000 2.452 281 L HA 0.344 4.683 4.340 -0.002 0.000 0.267 281 L C 0.555 177.324 176.870 -0.169 0.000 1.188 281 L CA -0.564 54.151 54.840 -0.209 0.000 0.821 281 L CB 0.521 42.423 42.059 -0.261 0.000 1.102 281 L HN 0.748 nan 8.230 nan 0.000 0.470 282 c N 3.034 121.565 118.600 -0.115 0.000 2.289 282 c HA 0.163 4.732 4.570 -0.002 0.000 0.340 282 c C 1.744 175.839 174.090 0.009 0.000 1.152 282 c CA -0.648 55.653 56.329 -0.046 0.000 1.650 282 c CB -0.546 41.951 42.510 -0.022 0.000 2.203 282 c HN 0.651 nan 8.230 nan 0.000 0.511 283 V N 4.497 124.443 119.914 0.053 0.000 2.720 283 V HA -0.125 3.994 4.120 -0.002 0.000 0.256 283 V C 1.876 178.151 176.094 0.303 0.000 1.082 283 V CA 1.887 64.323 62.300 0.227 0.000 1.101 283 V CB -0.427 31.532 31.823 0.226 0.000 0.693 283 V HN 0.775 nan 8.190 nan 0.000 0.479 284 D N -0.181 120.326 120.400 0.179 0.000 2.355 284 D HA 0.048 4.687 4.640 -0.002 0.000 0.218 284 D C 0.772 177.170 176.300 0.164 0.000 1.004 284 D CA 0.425 54.520 54.000 0.158 0.000 0.880 284 D CB 0.203 41.061 40.800 0.096 0.000 0.911 284 D HN 0.477 nan 8.370 nan 0.000 0.528 285 K N 0.934 121.442 120.400 0.181 0.000 2.138 285 K HA 0.155 4.474 4.320 -0.002 0.000 0.263 285 K C 0.424 177.183 176.600 0.264 0.000 0.965 285 K CA -0.567 55.816 56.287 0.160 0.000 0.868 285 K CB 1.921 34.475 32.500 0.090 0.000 1.083 285 K HN -0.244 nan 8.250 nan 0.000 0.443 286 D N 1.352 121.887 120.400 0.225 0.000 2.224 286 D HA -0.135 4.504 4.640 -0.002 0.000 0.205 286 D C 1.630 178.095 176.300 0.275 0.000 0.965 286 D CA 0.861 55.029 54.000 0.279 0.000 0.852 286 D CB 0.252 41.148 40.800 0.159 0.000 0.947 286 D HN 0.244 nan 8.370 nan 0.000 0.494 287 V N 1.197 121.224 119.914 0.188 0.000 2.594 287 V HA -0.228 3.891 4.120 -0.002 0.000 0.253 287 V C 2.082 178.260 176.094 0.140 0.000 1.069 287 V CA 1.992 64.402 62.300 0.183 0.000 1.082 287 V CB -0.533 31.383 31.823 0.156 0.000 0.680 287 V HN 0.153 nan 8.190 nan 0.000 0.469 288 T N -0.125 114.456 114.554 0.046 0.000 2.720 288 T HA -0.194 4.155 4.350 -0.002 0.000 0.268 288 T C 1.522 176.114 174.700 -0.180 0.000 1.037 288 T CA 2.376 64.395 62.100 -0.135 0.000 1.144 288 T CB -0.389 68.293 68.868 -0.310 0.000 0.864 288 T HN 0.708 nan 8.240 nan 0.000 0.444 289 Y N 1.204 121.589 120.300 0.142 0.000 2.519 289 Y HA 0.080 4.629 4.550 -0.002 0.000 0.287 289 Y C 2.288 178.242 175.900 0.089 0.000 1.128 289 Y CA 0.018 58.172 58.100 0.090 0.000 1.282 289 Y CB -0.174 38.311 38.460 0.041 0.000 1.027 289 Y HN 0.173 nan 8.280 nan 0.000 0.551 290 D N -0.253 120.291 120.400 0.240 0.000 2.137 290 D HA -0.162 4.477 4.640 -0.002 0.000 0.202 290 D C 1.946 178.371 176.300 0.208 0.000 0.970 290 D CA 0.953 55.097 54.000 0.240 0.000 0.837 290 D CB -0.549 40.427 40.800 0.294 0.000 0.981 290 D HN 0.291 nan 8.370 nan 0.000 0.475 291 F N 2.093 122.001 119.950 -0.069 0.000 2.069 291 F HA -0.240 4.286 4.527 -0.002 0.000 0.298 291 F C 2.163 177.732 175.800 -0.386 0.000 1.113 291 F CA 1.216 58.870 58.000 -0.575 0.000 1.214 291 F CB -0.523 37.926 39.000 -0.918 0.000 0.978 291 F HN -0.234 nan 8.300 nan 0.000 0.474 292 V N 0.910 120.626 119.914 -0.330 0.000 2.343 292 V HA -0.320 3.799 4.120 -0.002 0.000 0.247 292 V C 2.430 178.402 176.094 -0.203 0.000 1.051 292 V CA 2.329 64.437 62.300 -0.320 0.000 1.036 292 V CB -0.834 30.943 31.823 -0.075 0.000 0.654 292 V HN 0.506 nan 8.190 nan 0.000 0.451 293 D N -0.204 120.167 120.400 -0.048 0.000 2.117 293 D HA -0.215 4.424 4.640 -0.002 0.000 0.197 293 D C 1.715 178.014 176.300 -0.002 0.000 0.987 293 D CA 1.588 55.628 54.000 0.067 0.000 0.829 293 D CB 0.025 40.915 40.800 0.150 0.000 0.961 293 D HN 0.423 nan 8.370 nan 0.000 0.460 294 D N 0.206 120.585 120.400 -0.036 0.000 2.097 294 D HA -0.123 4.516 4.640 -0.002 0.000 0.195 294 D C 2.333 178.538 176.300 -0.158 0.000 0.989 294 D CA 0.555 54.543 54.000 -0.020 0.000 0.827 294 D CB -0.355 40.570 40.800 0.207 0.000 0.966 294 D HN 0.152 nan 8.370 nan 0.000 0.456 295 V N 1.440 121.156 119.914 -0.330 0.000 2.261 295 V HA -0.223 3.896 4.120 -0.002 0.000 0.246 295 V C 2.582 178.557 176.094 -0.198 0.000 1.047 295 V CA 1.208 63.335 62.300 -0.288 0.000 1.015 295 V CB -0.375 31.167 31.823 -0.468 0.000 0.642 295 V HN 0.189 nan 8.190 nan 0.000 0.446 296 I N 0.534 120.983 120.570 -0.202 0.000 2.286 296 I HA -0.165 4.003 4.170 -0.002 0.000 0.248 296 I C 2.575 178.479 176.117 -0.355 0.000 1.115 296 I CA 1.632 62.836 61.300 -0.160 0.000 1.392 296 I CB -0.946 37.032 38.000 -0.037 0.000 1.065 296 I HN 0.428 nan 8.210 nan 0.000 0.418 297 G N 0.326 108.730 108.800 -0.660 0.000 2.421 297 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.216 297 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.216 297 G C 1.549 176.111 174.900 -0.565 0.000 1.171 297 G CA 0.524 44.840 45.100 -1.308 0.000 0.775 297 G HN 0.392 nan 8.290 nan 0.000 0.543 298 E N -0.438 119.582 120.200 -0.300 0.000 2.106 298 E HA -0.059 4.289 4.350 -0.002 0.000 0.192 298 E C 2.408 178.944 176.600 -0.107 0.000 0.984 298 E CA 0.528 56.843 56.400 -0.142 0.000 0.806 298 E CB -0.121 29.543 29.700 -0.059 0.000 0.750 298 E HN 0.331 nan 8.360 nan 0.000 0.458 299 L N 0.946 122.095 121.223 -0.124 0.000 2.056 299 L HA -0.077 4.262 4.340 -0.002 0.000 0.207 299 L C 2.206 179.048 176.870 -0.047 0.000 1.078 299 L CA 1.827 56.611 54.840 -0.093 0.000 0.749 299 L CB -0.560 41.442 42.059 -0.094 0.000 0.901 299 L HN -0.001 nan 8.230 nan 0.000 0.433 300 A N -0.433 122.340 122.820 -0.078 0.000 1.940 300 A HA -0.139 4.180 4.320 -0.002 0.000 0.219 300 A C 2.430 180.018 177.584 0.007 0.000 1.176 300 A CA 1.738 53.764 52.037 -0.019 0.000 0.631 300 A CB -1.127 17.863 19.000 -0.017 0.000 0.814 300 A HN 0.558 nan 8.150 nan 0.000 0.446 301 A N -0.597 122.208 122.820 -0.025 0.000 2.019 301 A HA 0.068 4.387 4.320 -0.002 0.000 0.219 301 A C 1.858 179.473 177.584 0.051 0.000 1.164 301 A CA 1.331 53.376 52.037 0.013 0.000 0.644 301 A CB -0.432 18.565 19.000 -0.005 0.000 0.805 301 A HN 0.483 nan 8.150 nan 0.000 0.449 302 L N -0.466 120.801 121.223 0.074 0.000 2.607 302 L HA 0.106 4.445 4.340 -0.002 0.000 0.228 302 L C -0.118 176.875 176.870 0.205 0.000 1.123 302 L CA 0.045 54.980 54.840 0.159 0.000 0.890 302 L CB 0.129 42.316 42.059 0.214 0.000 1.103 302 L HN 0.074 nan 8.230 nan 0.000 0.468 303 T N 1.839 116.475 114.554 0.136 0.000 2.947 303 T HA 0.220 4.569 4.350 -0.002 0.000 0.337 303 T C -1.619 173.123 174.700 0.069 0.000 1.139 303 T CA -0.997 61.180 62.100 0.129 0.000 0.992 303 T CB 1.520 70.464 68.868 0.126 0.000 1.043 303 T HN -0.020 nan 8.240 nan 0.000 0.498 304 P HA 0.067 nan 4.420 nan 0.000 0.229 304 P C 0.982 178.285 177.300 0.004 0.000 1.160 304 P CA 0.113 63.223 63.100 0.015 0.000 0.777 304 P CB 0.155 31.854 31.700 -0.003 0.000 0.814 305 G N 0.548 109.361 108.800 0.020 0.000 2.667 305 G HA2 0.021 3.980 3.960 -0.002 0.000 0.250 305 G HA3 0.021 3.980 3.960 -0.002 0.000 0.250 305 G C 0.884 175.758 174.900 -0.043 0.000 1.212 305 G CA -0.437 44.673 45.100 0.016 0.000 0.874 305 G HN 0.057 nan 8.290 nan 0.000 0.561 306 R N -0.989 119.409 120.500 -0.170 0.000 2.200 306 R HA 0.100 4.439 4.340 -0.002 0.000 0.208 306 R C -0.267 175.705 176.300 -0.546 0.000 1.033 306 R CA 0.540 56.371 56.100 -0.447 0.000 1.000 306 R CB 0.090 29.932 30.300 -0.762 0.000 0.906 306 R HN 0.570 nan 8.270 nan 0.000 0.462 307 Y N -0.326 120.030 120.300 0.095 0.000 2.528 307 Y HA 0.479 5.028 4.550 -0.002 0.000 0.335 307 Y C -0.130 175.827 175.900 0.096 0.000 1.093 307 Y CA -1.316 56.852 58.100 0.115 0.000 1.134 307 Y CB 1.301 39.887 38.460 0.211 0.000 1.253 307 Y HN -0.229 nan 8.280 nan 0.000 0.478 308 L N 2.998 124.361 121.223 0.235 0.000 2.439 308 L HA 0.306 4.645 4.340 -0.002 0.000 0.270 308 L C -1.391 175.561 176.870 0.137 0.000 0.972 308 L CA -0.437 54.499 54.840 0.160 0.000 0.836 308 L CB 1.364 43.486 42.059 0.106 0.000 1.255 308 L HN 0.770 nan 8.230 nan 0.000 0.404 309 H N 6.265 125.354 119.070 0.031 0.000 2.604 309 H HA 0.337 4.892 4.556 -0.002 0.000 0.306 309 H C 0.742 176.078 175.328 0.013 0.000 1.075 309 H CA -0.105 55.918 56.048 -0.042 0.000 1.357 309 H CB 1.322 30.981 29.762 -0.171 0.000 1.426 309 H HN 0.701 nan 8.280 nan 0.000 0.470 310 I N 1.617 122.313 120.570 0.210 0.000 3.928 310 I HA 0.309 4.478 4.170 -0.002 0.000 0.335 310 I C 1.194 177.518 176.117 0.344 0.000 1.325 310 I CA 0.054 61.490 61.300 0.225 0.000 1.107 310 I CB 0.233 38.321 38.000 0.146 0.000 1.014 310 I HN 0.713 nan 8.210 nan 0.000 0.400 311 G N 2.658 111.786 108.800 0.547 0.000 2.602 311 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.310 311 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.310 311 G C 0.981 176.285 174.900 0.672 0.000 1.183 311 G CA 0.875 46.387 45.100 0.687 0.000 0.979 311 G HN 1.579 nan 8.290 nan 0.000 0.545 312 G N -0.902 108.250 108.800 0.586 0.000 2.163 312 G HA2 -0.084 3.875 3.960 -0.002 0.000 0.213 312 G HA3 -0.084 3.875 3.960 -0.002 0.000 0.213 312 G C 0.199 175.405 174.900 0.510 0.000 0.991 312 G CA 1.103 46.560 45.100 0.596 0.000 0.653 312 G HN 2.151 nan 8.290 nan 0.000 0.518 313 N N 0.879 119.794 118.700 0.358 0.000 2.515 313 N HA 0.376 5.115 4.740 -0.002 0.000 0.279 313 N C 0.453 175.913 175.510 -0.085 0.000 1.164 313 N CA 0.387 53.466 53.050 0.048 0.000 0.982 313 N CB 0.654 38.850 38.487 -0.484 0.000 1.170 313 N HN 0.484 nan 8.380 nan 0.000 0.474 314 E N -1.294 118.748 120.200 -0.263 0.000 2.294 314 E HA -0.231 4.118 4.350 -0.002 0.000 0.228 314 E C -0.586 175.548 176.600 -0.776 0.000 1.253 314 E CA 0.626 56.582 56.400 -0.739 0.000 0.716 314 E CB -1.620 27.817 29.700 -0.438 0.000 1.184 314 E HN 0.681 nan 8.360 nan 0.000 0.374 315 A N 0.935 123.452 122.820 -0.505 0.000 3.135 315 A HA 0.114 4.433 4.320 -0.002 0.000 0.253 315 A C 0.647 178.075 177.584 -0.259 0.000 1.638 315 A CA -0.387 51.475 52.037 -0.291 0.000 1.295 315 A CB -0.158 18.820 19.000 -0.036 0.000 1.106 315 A HN 0.319 nan 8.150 nan 0.000 0.648 316 H N -0.162 118.808 119.070 -0.167 0.000 2.559 316 H HA 0.021 4.575 4.556 -0.002 0.000 0.273 316 H C 1.059 176.325 175.328 -0.104 0.000 1.000 316 H CA 1.131 57.097 56.048 -0.136 0.000 1.195 316 H CB 0.184 29.866 29.762 -0.135 0.000 1.368 316 H HN 0.491 nan 8.280 nan 0.000 0.592 317 S N 0.151 115.837 115.700 -0.023 0.000 2.572 317 S HA 0.082 4.551 4.470 -0.002 0.000 0.228 317 S C 0.405 174.991 174.600 -0.024 0.000 0.963 317 S CA -0.075 58.110 58.200 -0.024 0.000 0.939 317 S CB 0.410 63.579 63.200 -0.052 0.000 0.804 317 S HN 0.198 nan 8.310 nan 0.000 0.480 318 T N 4.246 118.793 114.554 -0.013 0.000 2.912 318 T HA 0.351 4.700 4.350 -0.002 0.000 0.326 318 T C -2.770 171.966 174.700 0.060 0.000 1.080 318 T CA -1.435 60.681 62.100 0.026 0.000 1.000 318 T CB 1.325 70.229 68.868 0.060 0.000 1.008 318 T HN -0.059 nan 8.240 nan 0.000 0.473 319 P HA 0.029 nan 4.420 nan 0.000 0.264 319 P C 1.056 178.421 177.300 0.109 0.000 1.179 319 P CA -0.205 62.934 63.100 0.064 0.000 0.763 319 P CB 0.751 32.486 31.700 0.058 0.000 0.806 320 K N 4.636 125.088 120.400 0.086 0.000 2.052 320 K HA -0.280 4.039 4.320 -0.002 0.000 0.215 320 K C 1.773 178.488 176.600 0.191 0.000 1.053 320 K CA 2.568 58.929 56.287 0.124 0.000 0.934 320 K CB -1.297 31.248 32.500 0.074 0.000 0.717 320 K HN 0.417 nan 8.250 nan 0.000 0.450 321 A N 0.821 123.722 122.820 0.135 0.000 1.908 321 A HA -0.205 4.114 4.320 -0.002 0.000 0.218 321 A C 1.914 179.593 177.584 0.157 0.000 1.181 321 A CA 2.177 54.291 52.037 0.129 0.000 0.627 321 A CB -0.827 18.226 19.000 0.089 0.000 0.818 321 A HN 0.547 nan 8.150 nan 0.000 0.445 322 D N -1.364 119.134 120.400 0.164 0.000 2.144 322 D HA -0.102 4.537 4.640 -0.002 0.000 0.200 322 D C 1.608 178.058 176.300 0.250 0.000 0.978 322 D CA 1.063 55.172 54.000 0.181 0.000 0.833 322 D CB -0.403 40.483 40.800 0.143 0.000 0.961 322 D HN 0.491 nan 8.370 nan 0.000 0.470 323 F N 1.575 121.595 119.950 0.118 0.000 2.102 323 F HA -0.211 4.315 4.527 -0.002 0.000 0.298 323 F C 2.191 178.116 175.800 0.208 0.000 1.105 323 F CA 1.034 59.124 58.000 0.151 0.000 1.239 323 F CB -0.245 38.813 39.000 0.097 0.000 0.991 323 F HN -0.233 nan 8.300 nan 0.000 0.474 324 V N 0.533 120.606 119.914 0.265 0.000 2.343 324 V HA -0.309 3.810 4.120 -0.002 0.000 0.247 324 V C 2.737 178.871 176.094 0.067 0.000 1.051 324 V CA 1.805 64.190 62.300 0.142 0.000 1.036 324 V CB -1.588 30.335 31.823 0.168 0.000 0.654 324 V HN 0.488 nan 8.190 nan 0.000 0.451 325 A N -0.474 122.411 122.820 0.108 0.000 1.902 325 A HA -0.235 4.084 4.320 -0.002 0.000 0.217 325 A C 2.113 179.756 177.584 0.098 0.000 1.181 325 A CA 2.007 54.096 52.037 0.086 0.000 0.623 325 A CB -0.727 18.338 19.000 0.108 0.000 0.818 325 A HN 0.508 nan 8.150 nan 0.000 0.443 326 F N 0.217 120.181 119.950 0.022 0.000 2.069 326 F HA -0.232 4.294 4.527 -0.002 0.000 0.298 326 F C 2.294 178.083 175.800 -0.020 0.000 1.113 326 F CA 2.222 60.260 58.000 0.064 0.000 1.214 326 F CB -0.207 38.785 39.000 -0.013 0.000 0.978 326 F HN 0.102 nan 8.300 nan 0.000 0.474 327 M N 0.155 119.679 119.600 -0.128 0.000 2.213 327 M HA -0.169 4.310 4.480 -0.002 0.000 0.263 327 M C 2.132 178.338 176.300 -0.158 0.000 1.062 327 M CA 1.478 56.650 55.300 -0.214 0.000 1.105 327 M CB -1.252 31.196 32.600 -0.254 0.000 1.385 327 M HN 0.116 nan 8.290 nan 0.000 0.417 328 K N 0.620 120.958 120.400 -0.102 0.000 2.097 328 K HA -0.116 4.203 4.320 -0.002 0.000 0.206 328 K C 1.971 178.507 176.600 -0.107 0.000 1.049 328 K CA 1.530 57.772 56.287 -0.075 0.000 0.933 328 K CB -0.036 32.438 32.500 -0.043 0.000 0.717 328 K HN 0.281 nan 8.250 nan 0.000 0.442 329 R N -0.408 120.003 120.500 -0.149 0.000 2.075 329 R HA -0.005 4.334 4.340 -0.002 0.000 0.226 329 R C 2.246 178.449 176.300 -0.162 0.000 1.114 329 R CA 1.293 57.290 56.100 -0.173 0.000 0.972 329 R CB -0.283 29.867 30.300 -0.249 0.000 0.869 329 R HN 0.253 nan 8.270 nan 0.000 0.437 330 V N -1.438 118.318 119.914 -0.263 0.000 2.788 330 V HA -0.067 4.052 4.120 -0.002 0.000 0.251 330 V C 1.841 177.859 176.094 -0.126 0.000 1.068 330 V CA 0.876 63.036 62.300 -0.234 0.000 1.090 330 V CB -0.411 31.131 31.823 -0.467 0.000 0.710 330 V HN 0.174 nan 8.190 nan 0.000 0.467 331 Q N 0.972 120.703 119.800 -0.115 0.000 2.077 331 Q HA -0.158 4.181 4.340 -0.002 0.000 0.206 331 Q C 0.276 176.253 176.000 -0.038 0.000 0.989 331 Q CA 2.638 58.406 55.803 -0.057 0.000 0.853 331 Q CB -1.625 27.085 28.738 -0.047 0.000 0.907 331 Q HN 0.549 nan 8.270 nan 0.000 0.418 332 P HA -0.165 nan 4.420 nan 0.000 0.218 332 P C 0.962 178.236 177.300 -0.042 0.000 1.146 332 P CA 1.151 64.223 63.100 -0.046 0.000 0.813 332 P CB -0.091 31.575 31.700 -0.057 0.000 0.778 333 I N -1.484 119.071 120.570 -0.025 0.000 2.286 333 I HA -0.209 3.960 4.170 -0.002 0.000 0.248 333 I C 2.104 178.268 176.117 0.078 0.000 1.115 333 I CA 1.232 62.542 61.300 0.017 0.000 1.392 333 I CB -0.682 37.357 38.000 0.064 0.000 1.065 333 I HN -0.138 nan 8.210 nan 0.000 0.418 334 V N 1.192 121.145 119.914 0.065 0.000 2.261 334 V HA -0.308 3.811 4.120 -0.002 0.000 0.246 334 V C 2.751 178.884 176.094 0.066 0.000 1.047 334 V CA 2.126 64.482 62.300 0.093 0.000 1.015 334 V CB -1.043 30.814 31.823 0.057 0.000 0.642 334 V HN 0.509 nan 8.190 nan 0.000 0.446 335 A N -0.300 122.527 122.820 0.011 0.000 1.972 335 A HA -0.258 4.061 4.320 -0.002 0.000 0.219 335 A C 2.327 179.876 177.584 -0.059 0.000 1.169 335 A CA 2.032 54.060 52.037 -0.015 0.000 0.635 335 A CB -0.540 18.445 19.000 -0.025 0.000 0.810 335 A HN 0.565 nan 8.150 nan 0.000 0.446 336 K N -1.535 118.793 120.400 -0.121 0.000 2.152 336 K HA -0.175 4.144 4.320 -0.002 0.000 0.206 336 K C 0.402 176.756 176.600 -0.410 0.000 1.048 336 K CA 1.509 57.619 56.287 -0.295 0.000 0.933 336 K CB -0.244 31.999 32.500 -0.428 0.000 0.721 336 K HN 0.531 nan 8.250 nan 0.000 0.447 337 Y N 0.087 120.383 120.300 -0.007 0.000 2.683 337 Y HA 0.265 4.814 4.550 -0.002 0.000 0.297 337 Y C 0.940 176.836 175.900 -0.007 0.000 1.147 337 Y CA 0.050 58.148 58.100 -0.004 0.000 1.274 337 Y CB 0.675 39.135 38.460 0.000 0.000 1.143 337 Y HN 0.301 nan 8.280 nan 0.000 0.527 338 G N 0.414 109.248 108.800 0.057 0.000 2.198 338 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.260 338 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.260 338 G C 0.155 175.066 174.900 0.018 0.000 1.025 338 G CA 0.049 45.166 45.100 0.029 0.000 0.769 338 G HN 0.115 nan 8.290 nan 0.000 0.507 339 K N -0.386 120.033 120.400 0.032 0.000 2.306 339 K HA 0.701 5.020 4.320 -0.002 0.000 0.236 339 K C -0.063 176.535 176.600 -0.002 0.000 1.013 339 K CA -0.577 55.713 56.287 0.004 0.000 0.857 339 K CB 1.234 33.760 32.500 0.043 0.000 1.214 339 K HN 0.045 nan 8.250 nan 0.000 0.449 340 T N 0.747 115.285 114.554 -0.026 0.000 2.744 340 T HA 0.185 4.534 4.350 -0.002 0.000 0.291 340 T C -0.163 174.609 174.700 0.119 0.000 0.957 340 T CA -0.499 61.624 62.100 0.037 0.000 1.002 340 T CB 1.238 70.123 68.868 0.028 0.000 0.919 340 T HN 0.278 nan 8.240 nan 0.000 0.468 341 V N 5.451 125.408 119.914 0.072 0.000 2.715 341 V HA 0.480 4.599 4.120 -0.002 0.000 0.299 341 V C -0.463 175.622 176.094 -0.014 0.000 1.054 341 V CA 0.191 62.513 62.300 0.037 0.000 1.077 341 V CB 0.779 32.607 31.823 0.009 0.000 0.972 341 V HN 0.680 nan 8.190 nan 0.000 0.484 342 V N 5.690 125.525 119.914 -0.132 0.000 2.789 342 V HA 0.948 5.066 4.120 -0.002 0.000 0.311 342 V C 0.361 176.089 176.094 -0.611 0.000 1.073 342 V CA 0.171 62.233 62.300 -0.396 0.000 0.921 342 V CB 1.624 33.123 31.823 -0.542 0.000 1.009 342 V HN 1.188 nan 8.190 nan 0.000 0.426 343 G N 1.242 109.713 108.800 -0.549 0.000 2.690 343 G HA2 0.594 4.552 3.960 -0.002 0.000 0.291 343 G HA3 0.594 4.552 3.960 -0.002 0.000 0.291 343 G C -1.796 173.028 174.900 -0.128 0.000 1.403 343 G CA -0.763 44.153 45.100 -0.308 0.000 0.864 343 G HN 0.542 nan 8.290 nan 0.000 0.480 344 W N 0.225 121.721 121.300 0.326 0.000 2.093 344 W HA 0.247 4.906 4.660 -0.002 0.000 0.352 344 W C 2.090 178.835 176.519 0.376 0.000 1.294 344 W CA -0.053 57.549 57.345 0.429 0.000 1.290 344 W CB 0.462 30.176 29.460 0.422 0.000 1.149 344 W HN 0.737 nan 8.180 nan 0.000 0.606 345 H N -0.305 119.171 119.070 0.676 0.000 2.557 345 H HA -0.139 4.416 4.556 -0.002 0.000 0.287 345 H C 1.130 176.669 175.328 0.351 0.000 1.043 345 H CA 1.431 57.735 56.048 0.426 0.000 1.226 345 H CB -0.140 29.869 29.762 0.411 0.000 1.361 345 H HN 0.467 nan 8.280 nan 0.000 0.592 346 Q N 0.686 120.564 119.800 0.130 0.000 2.291 346 Q HA -0.017 4.322 4.340 -0.002 0.000 0.205 346 Q C 2.342 178.553 176.000 0.352 0.000 0.970 346 Q CA 0.664 56.541 55.803 0.123 0.000 0.876 346 Q CB -0.283 28.487 28.738 0.052 0.000 0.935 346 Q HN 0.386 nan 8.270 nan 0.000 0.455 347 L N -0.090 121.373 121.223 0.400 0.000 2.265 347 L HA -0.042 4.297 4.340 -0.002 0.000 0.215 347 L C 1.756 178.781 176.870 0.259 0.000 1.117 347 L CA 1.579 56.628 54.840 0.349 0.000 0.782 347 L CB -0.670 41.532 42.059 0.239 0.000 0.914 347 L HN 0.172 nan 8.230 nan 0.000 0.441 348 A N -0.815 122.154 122.820 0.248 0.000 2.125 348 A HA 0.020 4.339 4.320 -0.002 0.000 0.219 348 A C 2.061 179.750 177.584 0.174 0.000 1.156 348 A CA 1.169 53.321 52.037 0.191 0.000 0.671 348 A CB -1.054 18.070 19.000 0.206 0.000 0.794 348 A HN 0.498 nan 8.150 nan 0.000 0.459 349 G N -2.013 106.915 108.800 0.213 0.000 3.284 349 G HA2 0.409 4.367 3.960 -0.002 0.000 0.236 349 G HA3 0.409 4.367 3.960 -0.002 0.000 0.236 349 G C 0.537 175.574 174.900 0.229 0.000 1.158 349 G CA 0.716 45.930 45.100 0.190 0.000 0.774 349 G HN 0.825 nan 8.290 nan 0.000 0.545 350 A N 0.353 123.316 122.820 0.238 0.000 2.674 350 A HA 0.593 4.912 4.320 -0.002 0.000 0.286 350 A C 0.355 177.999 177.584 0.101 0.000 0.980 350 A CA -0.001 52.150 52.037 0.188 0.000 1.028 350 A CB -0.281 18.832 19.000 0.188 0.000 1.199 350 A HN 0.416 nan 8.150 nan 0.000 0.499 351 E N 0.039 120.295 120.200 0.092 0.000 2.560 351 E HA -0.139 4.210 4.350 -0.002 0.000 0.158 351 E C -2.459 174.168 176.600 0.045 0.000 1.709 351 E CA 0.010 56.445 56.400 0.059 0.000 0.653 351 E CB -0.788 28.937 29.700 0.042 0.000 1.090 351 E HN 0.396 nan 8.360 nan 0.000 0.355 352 P HA -0.000 nan 4.420 nan 0.000 0.268 352 P C -0.028 177.286 177.300 0.022 0.000 1.204 352 P CA -0.019 63.105 63.100 0.039 0.000 0.768 352 P CB 0.801 32.529 31.700 0.046 0.000 0.842 353 V N 0.585 120.506 119.914 0.011 0.000 3.319 353 V HA 0.195 4.313 4.120 -0.002 0.000 0.303 353 V C 0.553 176.652 176.094 0.010 0.000 1.094 353 V CA -0.693 61.610 62.300 0.005 0.000 1.106 353 V CB 0.110 31.931 31.823 -0.004 0.000 1.099 353 V HN 0.528 nan 8.190 nan 0.000 0.476 354 E N 0.992 121.196 120.200 0.007 0.000 2.414 354 E HA 0.360 4.709 4.350 -0.002 0.000 0.263 354 E C 1.224 177.833 176.600 0.016 0.000 1.000 354 E CA 0.826 57.233 56.400 0.011 0.000 0.914 354 E CB 0.137 29.842 29.700 0.007 0.000 0.948 354 E HN 1.535 nan 8.360 nan 0.000 0.444 355 G N 2.487 111.302 108.800 0.024 0.000 2.225 355 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.254 355 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.254 355 G C 0.366 175.294 174.900 0.047 0.000 0.988 355 G CA 0.136 45.260 45.100 0.039 0.000 0.625 355 G HN 0.910 nan 8.290 nan 0.000 0.527 356 A N -0.339 122.497 122.820 0.027 0.000 2.406 356 A HA 0.703 5.022 4.320 -0.002 0.000 0.243 356 A C 0.008 177.582 177.584 -0.017 0.000 1.082 356 A CA 0.572 52.616 52.037 0.011 0.000 0.786 356 A CB 0.431 19.433 19.000 0.002 0.000 1.029 356 A HN 1.014 nan 8.150 nan 0.000 0.495 357 L N 0.570 121.747 121.223 -0.076 0.000 2.370 357 L HA 0.633 4.972 4.340 -0.002 0.000 0.266 357 L C -0.178 176.581 176.870 -0.185 0.000 1.002 357 L CA -0.525 54.216 54.840 -0.165 0.000 0.818 357 L CB 2.053 43.912 42.059 -0.334 0.000 1.325 357 L HN 0.658 nan 8.230 nan 0.000 0.418 358 V N -0.482 119.355 119.914 -0.128 0.000 2.680 358 V HA 0.631 4.750 4.120 -0.002 0.000 0.309 358 V C -0.684 175.410 176.094 -0.000 0.000 1.052 358 V CA -0.710 61.573 62.300 -0.028 0.000 0.908 358 V CB 1.651 33.551 31.823 0.129 0.000 1.001 358 V HN 0.823 nan 8.190 nan 0.000 0.431 359 Q N 2.703 122.553 119.800 0.083 0.000 2.368 359 Q HA 0.377 4.715 4.340 -0.002 0.000 0.256 359 Q C -1.608 174.790 176.000 0.664 0.000 0.980 359 Q CA -0.721 55.215 55.803 0.221 0.000 0.887 359 Q CB 1.122 29.872 28.738 0.019 0.000 1.221 359 Q HN 0.895 nan 8.270 nan 0.000 0.458 360 Y N 5.694 126.232 120.300 0.397 0.000 2.436 360 Y HA 0.086 4.635 4.550 -0.002 0.000 0.343 360 Y C -0.155 176.026 175.900 0.467 0.000 1.008 360 Y CA -0.319 57.973 58.100 0.320 0.000 1.241 360 Y CB 0.454 38.933 38.460 0.031 0.000 1.153 360 Y HN 0.694 nan 8.280 nan 0.000 0.521 361 W N 5.553 126.802 121.300 -0.085 0.000 2.818 361 W HA 0.520 5.179 4.660 -0.002 0.000 0.403 361 W C 0.061 176.307 176.519 -0.454 0.000 0.991 361 W CA -0.539 56.761 57.345 -0.076 0.000 1.925 361 W CB -0.783 28.865 29.460 0.314 0.000 1.166 361 W HN 0.756 nan 8.180 nan 0.000 0.605 362 G N 2.106 109.980 108.800 -1.544 0.000 2.683 362 G HA2 0.376 4.334 3.960 -0.002 0.000 0.260 362 G HA3 0.376 4.334 3.960 -0.002 0.000 0.260 362 G C -1.014 173.631 174.900 -0.425 0.000 1.238 362 G CA 0.025 44.472 45.100 -1.089 0.000 0.934 362 G HN 0.045 nan 8.290 nan 0.000 0.534 363 L N -1.394 119.705 121.223 -0.206 0.000 2.257 363 L HA 0.449 4.788 4.340 -0.002 0.000 0.257 363 L C 1.111 177.946 176.870 -0.058 0.000 1.033 363 L CA -0.638 54.131 54.840 -0.118 0.000 0.835 363 L CB 1.281 43.247 42.059 -0.155 0.000 1.398 363 L HN 0.402 nan 8.230 nan 0.000 0.429 364 D N 0.194 120.550 120.400 -0.072 0.000 2.123 364 D HA -0.161 4.478 4.640 -0.002 0.000 0.196 364 D C 1.841 178.091 176.300 -0.084 0.000 0.992 364 D CA 1.505 55.452 54.000 -0.089 0.000 0.833 364 D CB 0.043 40.795 40.800 -0.080 0.000 0.954 364 D HN 0.528 nan 8.370 nan 0.000 0.455 365 R N 0.465 120.920 120.500 -0.074 0.000 2.316 365 R HA 0.029 4.368 4.340 -0.002 0.000 0.202 365 R C 0.331 176.598 176.300 -0.056 0.000 1.029 365 R CA 0.365 56.429 56.100 -0.060 0.000 1.018 365 R CB -0.646 29.622 30.300 -0.053 0.000 0.888 365 R HN -0.134 nan 8.270 nan 0.000 0.471 366 T N 1.687 116.204 114.554 -0.062 0.000 2.946 366 T HA 0.142 4.491 4.350 -0.002 0.000 0.311 366 T C 0.641 175.313 174.700 -0.046 0.000 1.063 366 T CA 0.651 62.716 62.100 -0.058 0.000 1.139 366 T CB 1.047 69.879 68.868 -0.059 0.000 0.994 366 T HN 0.465 nan 8.240 nan 0.000 0.547 367 G N 2.005 110.781 108.800 -0.039 0.000 2.554 367 G HA2 0.048 4.007 3.960 -0.002 0.000 0.238 367 G HA3 0.048 4.007 3.960 -0.002 0.000 0.238 367 G C 0.760 175.639 174.900 -0.035 0.000 1.259 367 G CA -0.647 44.432 45.100 -0.035 0.000 0.843 367 G HN 0.702 nan 8.290 nan 0.000 0.582 368 D N 1.507 121.883 120.400 -0.039 0.000 2.149 368 D HA -0.162 4.477 4.640 -0.002 0.000 0.198 368 D C 2.672 178.953 176.300 -0.033 0.000 0.990 368 D CA 1.580 55.553 54.000 -0.044 0.000 0.839 368 D CB -0.239 40.535 40.800 -0.042 0.000 0.948 368 D HN 0.440 nan 8.370 nan 0.000 0.460 369 A N 0.814 123.622 122.820 -0.020 0.000 1.908 369 A HA -0.242 4.077 4.320 -0.002 0.000 0.218 369 A C 2.149 179.736 177.584 0.005 0.000 1.181 369 A CA 1.889 53.921 52.037 -0.008 0.000 0.627 369 A CB -0.592 18.405 19.000 -0.005 0.000 0.818 369 A HN 0.275 nan 8.150 nan 0.000 0.445 370 E N -0.155 120.052 120.200 0.012 0.000 2.047 370 E HA -0.197 4.152 4.350 -0.002 0.000 0.191 370 E C 1.977 178.607 176.600 0.048 0.000 0.987 370 E CA 1.374 57.804 56.400 0.050 0.000 0.799 370 E CB -0.097 29.637 29.700 0.055 0.000 0.752 370 E HN 0.622 nan 8.360 nan 0.000 0.449 371 K N 0.090 120.487 120.400 -0.004 0.000 2.097 371 K HA -0.132 4.187 4.320 -0.002 0.000 0.206 371 K C 2.112 178.654 176.600 -0.097 0.000 1.049 371 K CA 1.027 57.261 56.287 -0.089 0.000 0.933 371 K CB -0.114 32.305 32.500 -0.135 0.000 0.717 371 K HN 0.116 nan 8.250 nan 0.000 0.442 372 A N 1.528 124.316 122.820 -0.053 0.000 1.898 372 A HA -0.217 4.102 4.320 -0.002 0.000 0.216 372 A C 2.069 179.643 177.584 -0.017 0.000 1.181 372 A CA 1.510 53.522 52.037 -0.042 0.000 0.620 372 A CB -0.404 18.580 19.000 -0.027 0.000 0.819 372 A HN 0.374 nan 8.150 nan 0.000 0.442 373 E N -0.218 119.990 120.200 0.014 0.000 2.118 373 E HA -0.142 4.207 4.350 -0.002 0.000 0.195 373 E C 1.802 178.433 176.600 0.053 0.000 0.992 373 E CA 1.465 57.892 56.400 0.045 0.000 0.804 373 E CB -0.080 29.667 29.700 0.078 0.000 0.741 373 E HN 0.370 nan 8.360 nan 0.000 0.458 374 V N 0.801 120.739 119.914 0.039 0.000 2.379 374 V HA -0.168 3.951 4.120 -0.002 0.000 0.245 374 V C 2.385 178.457 176.094 -0.036 0.000 1.044 374 V CA 1.563 63.877 62.300 0.024 0.000 1.036 374 V CB -0.577 31.220 31.823 -0.043 0.000 0.664 374 V HN 0.392 nan 8.190 nan 0.000 0.453 375 A N -0.090 122.683 122.820 -0.078 0.000 1.933 375 A HA -0.240 4.079 4.320 -0.002 0.000 0.218 375 A C 2.165 179.729 177.584 -0.033 0.000 1.175 375 A CA 2.010 54.003 52.037 -0.074 0.000 0.628 375 A CB -0.448 18.499 19.000 -0.089 0.000 0.814 375 A HN 0.520 nan 8.150 nan 0.000 0.444 376 E N 0.131 120.322 120.200 -0.015 0.000 2.072 376 E HA -0.025 4.323 4.350 -0.002 0.000 0.191 376 E C 2.074 178.680 176.600 0.011 0.000 0.985 376 E CA 1.364 57.764 56.400 0.000 0.000 0.801 376 E CB -0.437 29.269 29.700 0.010 0.000 0.750 376 E HN 0.484 nan 8.360 nan 0.000 0.452 377 A N 0.670 123.503 122.820 0.022 0.000 1.902 377 A HA -0.092 4.227 4.320 -0.002 0.000 0.217 377 A C 2.408 180.003 177.584 0.017 0.000 1.181 377 A CA 2.034 54.090 52.037 0.031 0.000 0.623 377 A CB -0.960 18.073 19.000 0.055 0.000 0.818 377 A HN 0.354 nan 8.150 nan 0.000 0.443 378 A N -0.354 122.469 122.820 0.004 0.000 1.902 378 A HA -0.177 4.142 4.320 -0.002 0.000 0.217 378 A C 2.242 179.827 177.584 0.001 0.000 1.181 378 A CA 1.571 53.607 52.037 -0.002 0.000 0.623 378 A CB -0.496 18.494 19.000 -0.017 0.000 0.818 378 A HN 0.524 nan 8.150 nan 0.000 0.443 379 R N -0.360 120.139 120.500 -0.001 0.000 2.127 379 R HA -0.090 4.249 4.340 -0.002 0.000 0.238 379 R C 0.815 177.118 176.300 0.006 0.000 1.134 379 R CA 1.309 57.409 56.100 0.000 0.000 0.975 379 R CB -0.238 30.060 30.300 -0.003 0.000 0.865 379 R HN 0.474 nan 8.270 nan 0.000 0.447 380 N N -0.616 118.090 118.700 0.009 0.000 2.449 380 N HA 0.012 4.750 4.740 -0.002 0.000 0.191 380 N C 0.792 176.310 175.510 0.013 0.000 1.161 380 N CA 1.032 54.089 53.050 0.012 0.000 0.863 380 N CB 1.082 39.579 38.487 0.017 0.000 0.980 380 N HN 0.440 nan 8.380 nan 0.000 0.458 381 G N -0.546 108.262 108.800 0.012 0.000 2.179 381 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.220 381 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.220 381 G C 0.113 175.022 174.900 0.015 0.000 0.990 381 G CA 0.039 45.147 45.100 0.014 0.000 0.646 381 G HN 0.306 nan 8.290 nan 0.000 0.517 382 T N 1.644 116.206 114.554 0.013 0.000 2.814 382 T HA 0.530 4.879 4.350 -0.002 0.000 0.297 382 T C 1.033 175.731 174.700 -0.004 0.000 0.956 382 T CA 0.465 62.570 62.100 0.008 0.000 1.123 382 T CB 1.531 70.409 68.868 0.018 0.000 0.902 382 T HN 1.012 nan 8.240 nan 0.000 0.528 383 G N 2.320 111.108 108.800 -0.020 0.000 2.483 383 G HA2 0.474 4.433 3.960 -0.002 0.000 0.248 383 G HA3 0.474 4.433 3.960 -0.002 0.000 0.248 383 G C -0.846 174.002 174.900 -0.086 0.000 1.248 383 G CA -0.481 44.592 45.100 -0.044 0.000 0.838 383 G HN 0.499 nan 8.290 nan 0.000 0.566 384 L N 1.629 122.802 121.223 -0.084 0.000 2.322 384 L HA 0.510 4.849 4.340 -0.002 0.000 0.281 384 L C 0.046 176.821 176.870 -0.158 0.000 1.014 384 L CA -0.553 54.236 54.840 -0.084 0.000 0.815 384 L CB 1.784 43.823 42.059 -0.032 0.000 1.247 384 L HN 0.381 nan 8.230 nan 0.000 0.421 385 I N 4.689 125.147 120.570 -0.187 0.000 2.355 385 I HA 0.352 4.521 4.170 -0.002 0.000 0.288 385 I C -0.635 175.499 176.117 0.028 0.000 0.999 385 I CA -0.483 60.664 61.300 -0.255 0.000 1.163 385 I CB 1.218 38.880 38.000 -0.564 0.000 1.316 385 I HN 0.297 nan 8.210 nan 0.000 0.454 386 L N 6.324 127.594 121.223 0.079 0.000 2.264 386 L HA 0.426 4.765 4.340 -0.002 0.000 0.289 386 L C 0.129 177.173 176.870 0.290 0.000 1.044 386 L CA -0.162 54.811 54.840 0.220 0.000 0.807 386 L CB 1.214 43.393 42.059 0.200 0.000 1.192 386 L HN 0.697 nan 8.230 nan 0.000 0.425 387 S N 1.952 117.853 115.700 0.336 0.000 2.605 387 S HA 0.356 4.824 4.470 -0.002 0.000 0.142 387 S C -2.718 172.058 174.600 0.293 0.000 1.452 387 S CA -1.226 57.207 58.200 0.389 0.000 1.240 387 S CB 0.684 64.216 63.200 0.555 0.000 1.538 387 S HN 0.248 nan 8.310 nan 0.000 0.394 388 P HA 0.217 nan 4.420 nan 0.000 0.264 388 P C 1.074 178.187 177.300 -0.311 0.000 1.193 388 P CA 0.058 63.036 63.100 -0.204 0.000 0.763 388 P CB 0.598 32.032 31.700 -0.443 0.000 0.810 389 A N 3.921 126.408 122.820 -0.554 0.000 2.019 389 A HA -0.173 4.146 4.320 -0.002 0.000 0.219 389 A C 1.296 178.483 177.584 -0.661 0.000 1.164 389 A CA 1.829 53.189 52.037 -1.128 0.000 0.644 389 A CB -0.877 17.605 19.000 -0.864 0.000 0.805 389 A HN 0.621 nan 8.150 nan 0.000 0.449 390 D N -2.464 117.668 120.400 -0.447 0.000 2.427 390 D HA 0.123 4.762 4.640 -0.002 0.000 0.224 390 D C 1.180 177.327 176.300 -0.254 0.000 1.157 390 D CA -0.113 53.684 54.000 -0.338 0.000 0.828 390 D CB 0.114 40.739 40.800 -0.292 0.000 0.974 390 D HN 0.309 nan 8.370 nan 0.000 0.498 391 R N -0.622 119.734 120.500 -0.241 0.000 3.372 391 R HA 0.092 4.430 4.340 -0.002 0.000 0.150 391 R C 1.465 177.793 176.300 0.048 0.000 0.739 391 R CA 1.438 57.421 56.100 -0.196 0.000 1.041 391 R CB -0.570 29.364 30.300 -0.610 0.000 1.530 391 R HN 0.291 nan 8.270 nan 0.000 0.534 392 T N -1.873 112.751 114.554 0.117 0.000 3.085 392 T HA 0.267 4.616 4.350 -0.002 0.000 0.264 392 T C -0.084 174.826 174.700 0.349 0.000 1.019 392 T CA -0.248 62.015 62.100 0.272 0.000 0.910 392 T CB -0.126 68.952 68.868 0.350 0.000 1.059 392 T HN -0.127 nan 8.240 nan 0.000 0.542 393 Y N 2.353 122.706 120.300 0.087 0.000 2.584 393 Y HA 0.397 4.946 4.550 -0.002 0.000 0.351 393 Y C 1.326 177.248 175.900 0.037 0.000 1.030 393 Y CA -1.985 56.183 58.100 0.114 0.000 1.332 393 Y CB 0.279 38.821 38.460 0.136 0.000 1.148 393 Y HN 0.189 nan 8.280 nan 0.000 0.528 394 L N 2.267 123.552 121.223 0.102 0.000 2.465 394 L HA -0.119 4.220 4.340 -0.002 0.000 0.224 394 L C 1.619 178.477 176.870 -0.020 0.000 1.145 394 L CA 0.856 55.705 54.840 0.016 0.000 0.834 394 L CB -0.109 41.943 42.059 -0.012 0.000 0.944 394 L HN 0.575 nan 8.230 nan 0.000 0.451 395 D N -1.009 119.420 120.400 0.050 0.000 2.349 395 D HA -0.062 4.577 4.640 -0.002 0.000 0.215 395 D C 0.877 177.197 176.300 0.033 0.000 1.016 395 D CA -0.034 54.006 54.000 0.067 0.000 0.870 395 D CB 0.156 41.062 40.800 0.177 0.000 0.917 395 D HN 0.134 nan 8.370 nan 0.000 0.524 396 M N 1.519 121.116 119.600 -0.004 0.000 2.217 396 M HA 0.165 4.644 4.480 -0.002 0.000 0.354 396 M C 0.003 176.186 176.300 -0.195 0.000 1.225 396 M CA -0.308 54.937 55.300 -0.092 0.000 1.137 396 M CB 0.992 33.513 32.600 -0.132 0.000 1.576 396 M HN -0.253 nan 8.290 nan 0.000 0.461 397 K N 3.257 123.598 120.400 -0.099 0.000 2.414 397 K HA -0.042 4.277 4.320 -0.002 0.000 0.272 397 K C 0.090 176.641 176.600 -0.083 0.000 0.993 397 K CA 0.252 56.498 56.287 -0.069 0.000 0.964 397 K CB 0.365 32.989 32.500 0.206 0.000 0.925 397 K HN 0.598 nan 8.250 nan 0.000 0.487 398 Y N 0.345 120.604 120.300 -0.068 0.000 2.243 398 Y HA -0.126 4.423 4.550 -0.002 0.000 0.293 398 Y C 1.571 177.444 175.900 -0.046 0.000 1.124 398 Y CA 0.829 58.848 58.100 -0.134 0.000 1.159 398 Y CB 0.128 38.228 38.460 -0.600 0.000 1.008 398 Y HN 0.702 nan 8.280 nan 0.000 0.527 399 T N -3.171 111.384 114.554 0.003 0.000 2.787 399 T HA 0.244 4.593 4.350 -0.002 0.000 0.297 399 T C 0.500 174.782 174.700 -0.697 0.000 1.221 399 T CA -0.743 61.134 62.100 -0.371 0.000 1.006 399 T CB 1.882 70.659 68.868 -0.151 0.000 1.328 399 T HN 0.166 nan 8.240 nan 0.000 0.509 400 K N -0.087 119.658 120.400 -1.091 0.000 2.360 400 K HA -0.073 4.245 4.320 -0.002 0.000 0.201 400 K C 0.542 177.053 176.600 -0.149 0.000 1.046 400 K CA 1.525 57.451 56.287 -0.602 0.000 0.945 400 K CB -0.252 32.034 32.500 -0.356 0.000 0.750 400 K HN 0.467 nan 8.250 nan 0.000 0.464 401 D N 1.148 121.480 120.400 -0.113 0.000 2.350 401 D HA 0.001 4.640 4.640 -0.002 0.000 0.213 401 D C -0.189 176.146 176.300 0.058 0.000 1.031 401 D CA 0.346 54.346 54.000 -0.000 0.000 0.861 401 D CB 0.248 41.060 40.800 0.020 0.000 0.926 401 D HN 0.140 nan 8.370 nan 0.000 0.520 402 T N 3.364 117.961 114.554 0.071 0.000 2.871 402 T HA 0.023 4.372 4.350 -0.002 0.000 0.296 402 T C -1.150 173.630 174.700 0.133 0.000 0.998 402 T CA -0.735 61.456 62.100 0.152 0.000 1.162 402 T CB 1.555 70.513 68.868 0.150 0.000 0.947 402 T HN 0.097 nan 8.240 nan 0.000 0.536 403 P HA 0.083 nan 4.420 nan 0.000 0.229 403 P C 0.069 177.413 177.300 0.073 0.000 1.160 403 P CA 0.655 63.795 63.100 0.066 0.000 0.777 403 P CB 0.439 32.137 31.700 -0.004 0.000 0.814 404 L N -2.187 119.109 121.223 0.121 0.000 2.230 404 L HA 0.701 5.040 4.340 -0.002 0.000 0.255 404 L C 0.700 177.638 176.870 0.114 0.000 1.039 404 L CA -0.458 54.451 54.840 0.115 0.000 0.846 404 L CB 1.242 43.385 42.059 0.139 0.000 1.419 404 L HN 0.050 nan 8.230 nan 0.000 0.435 405 G N 0.005 108.867 108.800 0.103 0.000 2.760 405 G HA2 -0.140 3.818 3.960 -0.002 0.000 0.246 405 G HA3 -0.140 3.818 3.960 -0.002 0.000 0.246 405 G C -1.272 173.690 174.900 0.102 0.000 1.359 405 G CA -0.668 44.484 45.100 0.087 0.000 0.861 405 G HN 0.481 nan 8.290 nan 0.000 0.541 406 L N -0.515 120.768 121.223 0.099 0.000 2.271 406 L HA 0.785 5.124 4.340 -0.002 0.000 0.265 406 L C 1.315 178.197 176.870 0.020 0.000 1.013 406 L CA -0.200 54.714 54.840 0.123 0.000 0.820 406 L CB 2.227 44.437 42.059 0.252 0.000 1.352 406 L HN 1.194 nan 8.230 nan 0.000 0.443 407 S N -2.568 113.132 115.700 -0.001 0.000 2.960 407 S HA -0.007 4.462 4.470 -0.002 0.000 0.256 407 S C 0.950 175.401 174.600 -0.249 0.000 1.017 407 S CA -0.845 57.221 58.200 -0.223 0.000 1.144 407 S CB -0.156 62.920 63.200 -0.207 0.000 1.109 407 S HN 0.853 nan 8.310 nan 0.000 0.638 408 W N 1.652 122.885 121.300 -0.111 0.000 2.392 408 W HA 0.230 4.889 4.660 -0.002 0.000 0.279 408 W C 1.042 177.491 176.519 -0.118 0.000 1.225 408 W CA 0.737 58.023 57.345 -0.098 0.000 1.233 408 W CB -0.897 28.532 29.460 -0.051 0.000 1.122 408 W HN 0.464 nan 8.180 nan 0.000 0.561 409 A N 1.295 123.506 122.820 -1.016 0.000 2.337 409 A HA 0.516 4.835 4.320 -0.002 0.000 0.227 409 A C 1.154 178.415 177.584 -0.539 0.000 1.259 409 A CA 0.987 52.459 52.037 -0.942 0.000 0.870 409 A CB -0.986 17.165 19.000 -1.416 0.000 0.927 409 A HN 0.675 nan 8.150 nan 0.000 0.497 410 G N -1.349 107.152 108.800 -0.498 0.000 2.627 410 G HA2 -0.120 3.839 3.960 -0.002 0.000 0.214 410 G HA3 -0.120 3.839 3.960 -0.002 0.000 0.214 410 G C -0.649 173.891 174.900 -0.600 0.000 1.331 410 G CA -0.424 44.373 45.100 -0.504 0.000 0.891 410 G HN 0.401 nan 8.290 nan 0.000 0.539 411 Y N -1.191 119.053 120.300 -0.094 0.000 2.387 411 Y HA 0.580 5.128 4.550 -0.002 0.000 0.330 411 Y C 0.748 176.607 175.900 -0.067 0.000 1.133 411 Y CA -0.766 57.291 58.100 -0.073 0.000 1.152 411 Y CB 2.177 40.626 38.460 -0.018 0.000 1.215 411 Y HN 0.449 nan 8.280 nan 0.000 0.466 412 V N 3.446 123.417 119.914 0.096 0.000 2.327 412 V HA 0.227 4.346 4.120 -0.002 0.000 0.272 412 V C -0.012 176.178 176.094 0.161 0.000 1.019 412 V CA -0.932 61.405 62.300 0.061 0.000 0.814 412 V CB 0.642 32.454 31.823 -0.018 0.000 1.040 412 V HN 0.715 nan 8.190 nan 0.000 0.440 413 E N 1.783 122.100 120.200 0.196 0.000 2.376 413 E HA 0.237 4.585 4.350 -0.002 0.000 0.254 413 E C 1.196 177.961 176.600 0.274 0.000 1.213 413 E CA -0.079 56.496 56.400 0.291 0.000 0.945 413 E CB 1.792 31.616 29.700 0.207 0.000 1.057 413 E HN 0.277 nan 8.360 nan 0.000 0.479 414 V N 1.112 121.226 119.914 0.334 0.000 2.287 414 V HA -0.311 3.808 4.120 -0.002 0.000 0.248 414 V C 2.545 178.705 176.094 0.109 0.000 1.053 414 V CA 2.452 64.954 62.300 0.337 0.000 1.027 414 V CB -0.587 31.520 31.823 0.474 0.000 0.646 414 V HN 0.670 nan 8.190 nan 0.000 0.447 415 Q N 0.300 119.895 119.800 -0.343 0.000 2.050 415 Q HA -0.269 4.070 4.340 -0.002 0.000 0.202 415 Q C 2.495 178.376 176.000 -0.197 0.000 0.980 415 Q CA 2.112 57.400 55.803 -0.857 0.000 0.840 415 Q CB -0.219 27.723 28.738 -1.327 0.000 0.898 415 Q HN 0.571 nan 8.270 nan 0.000 0.424 416 R N -0.225 120.232 120.500 -0.071 0.000 2.091 416 R HA -0.155 4.184 4.340 -0.002 0.000 0.238 416 R C 2.460 178.850 176.300 0.150 0.000 1.136 416 R CA 1.694 57.813 56.100 0.032 0.000 0.959 416 R CB -0.515 29.793 30.300 0.014 0.000 0.856 416 R HN 0.255 nan 8.270 nan 0.000 0.437 417 S N -0.804 115.018 115.700 0.203 0.000 2.399 417 S HA -0.204 4.265 4.470 -0.002 0.000 0.231 417 S C 1.610 176.529 174.600 0.532 0.000 1.022 417 S CA 1.333 59.722 58.200 0.315 0.000 0.983 417 S CB -0.273 63.108 63.200 0.302 0.000 0.803 417 S HN 0.606 nan 8.310 nan 0.000 0.480 418 Y N 1.241 121.727 120.300 0.311 0.000 2.343 418 Y HA 0.304 4.853 4.550 -0.002 0.000 0.294 418 Y C 0.762 176.867 175.900 0.340 0.000 1.122 418 Y CA 0.601 58.841 58.100 0.234 0.000 1.173 418 Y CB -0.126 38.415 38.460 0.135 0.000 1.077 418 Y HN 0.106 nan 8.280 nan 0.000 0.542 419 D N 2.892 123.519 120.400 0.379 0.000 2.662 419 D HA 0.042 4.681 4.640 -0.002 0.000 0.228 419 D C -0.860 175.669 176.300 0.382 0.000 1.090 419 D CA 0.342 54.552 54.000 0.350 0.000 1.118 419 D CB -0.870 40.084 40.800 0.256 0.000 1.129 419 D HN 0.397 nan 8.370 nan 0.000 0.472 420 W N 0.353 121.596 121.300 -0.096 0.000 2.989 420 W HA 0.411 5.070 4.660 -0.002 0.000 0.344 420 W C -1.684 174.635 176.519 -0.334 0.000 1.233 420 W CA -0.996 56.259 57.345 -0.150 0.000 1.187 420 W CB 0.413 29.855 29.460 -0.029 0.000 1.443 420 W HN -0.154 nan 8.180 nan 0.000 0.573 421 D N 1.433 121.789 120.400 -0.073 0.000 2.481 421 D HA 0.439 5.078 4.640 -0.002 0.000 0.246 421 D C -1.810 174.498 176.300 0.012 0.000 1.109 421 D CA -2.394 51.467 54.000 -0.232 0.000 0.845 421 D CB 2.740 43.446 40.800 -0.157 0.000 1.160 421 D HN -0.171 nan 8.370 nan 0.000 0.534 422 P HA -0.111 nan 4.420 nan 0.000 0.216 422 P C 1.038 178.431 177.300 0.155 0.000 1.150 422 P CA 1.370 64.480 63.100 0.016 0.000 0.843 422 P CB 0.295 31.843 31.700 -0.253 0.000 0.787 423 A N -0.490 122.420 122.820 0.149 0.000 1.940 423 A HA -0.031 4.287 4.320 -0.002 0.000 0.219 423 A C 2.074 179.721 177.584 0.106 0.000 1.176 423 A CA 1.949 54.071 52.037 0.142 0.000 0.631 423 A CB -1.412 17.645 19.000 0.096 0.000 0.814 423 A HN 0.330 nan 8.150 nan 0.000 0.446 424 G N -3.153 105.714 108.800 0.112 0.000 3.863 424 G HA2 0.302 4.261 3.960 -0.002 0.000 0.290 424 G HA3 0.302 4.261 3.960 -0.002 0.000 0.290 424 G C 0.696 175.662 174.900 0.110 0.000 1.018 424 G CA 0.451 45.599 45.100 0.080 0.000 0.824 424 G HN 0.384 nan 8.290 nan 0.000 0.507 425 Y N 0.808 121.152 120.300 0.072 0.000 2.109 425 Y HA 0.216 4.765 4.550 -0.002 0.000 0.285 425 Y C 0.968 176.852 175.900 -0.027 0.000 1.131 425 Y CA 0.518 58.669 58.100 0.086 0.000 1.121 425 Y CB 0.067 38.666 38.460 0.232 0.000 0.987 425 Y HN 0.101 nan 8.280 nan 0.000 0.495 426 L N 3.539 124.675 121.223 -0.146 0.000 2.283 426 L HA 0.376 4.715 4.340 -0.002 0.000 0.287 426 L C -2.561 174.175 176.870 -0.224 0.000 1.073 426 L CA -2.170 52.468 54.840 -0.337 0.000 0.822 426 L CB 0.205 42.072 42.059 -0.320 0.000 1.186 426 L HN -0.015 nan 8.230 nan 0.000 0.436 427 P HA 0.148 nan 4.420 nan 0.000 0.261 427 P C 0.758 177.987 177.300 -0.118 0.000 1.173 427 P CA 1.028 64.038 63.100 -0.151 0.000 0.760 427 P CB 0.523 32.132 31.700 -0.151 0.000 0.783 428 G N 2.066 110.818 108.800 -0.080 0.000 2.212 428 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.266 428 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.266 428 G C 0.433 175.299 174.900 -0.055 0.000 0.978 428 G CA 0.070 45.133 45.100 -0.061 0.000 0.632 428 G HN 0.879 nan 8.290 nan 0.000 0.537 429 A N 0.908 123.688 122.820 -0.067 0.000 2.366 429 A HA 0.686 5.005 4.320 -0.002 0.000 0.272 429 A C -1.624 175.947 177.584 -0.022 0.000 1.135 429 A CA -0.958 51.048 52.037 -0.052 0.000 0.804 429 A CB 0.374 19.329 19.000 -0.076 0.000 1.064 429 A HN 0.172 nan 8.150 nan 0.000 0.499 430 P HA 0.214 nan 4.420 nan 0.000 0.267 430 P C 0.875 178.187 177.300 0.019 0.000 1.209 430 P CA 0.416 63.518 63.100 0.002 0.000 0.763 430 P CB 1.082 32.783 31.700 0.003 0.000 0.816 431 A N 4.265 127.102 122.820 0.028 0.000 1.986 431 A HA -0.219 4.100 4.320 -0.002 0.000 0.220 431 A C 1.704 179.332 177.584 0.073 0.000 1.171 431 A CA 1.936 54.006 52.037 0.055 0.000 0.640 431 A CB -0.977 18.049 19.000 0.043 0.000 0.811 431 A HN 0.670 nan 8.150 nan 0.000 0.451 432 D N -0.139 120.289 120.400 0.046 0.000 2.371 432 D HA 0.098 4.737 4.640 -0.002 0.000 0.221 432 D C 1.493 177.827 176.300 0.058 0.000 0.986 432 D CA 0.985 55.015 54.000 0.049 0.000 0.899 432 D CB -0.178 40.637 40.800 0.026 0.000 0.902 432 D HN 0.416 nan 8.370 nan 0.000 0.530 433 A N 0.664 123.512 122.820 0.047 0.000 2.123 433 A HA 0.159 4.478 4.320 -0.002 0.000 0.214 433 A C 1.245 178.850 177.584 0.036 0.000 1.152 433 A CA -0.100 51.956 52.037 0.033 0.000 0.728 433 A CB -0.010 18.997 19.000 0.013 0.000 0.814 433 A HN 0.139 nan 8.150 nan 0.000 0.464 434 V N 2.261 122.215 119.914 0.066 0.000 2.421 434 V HA 0.067 4.186 4.120 -0.002 0.000 0.271 434 V C 1.162 177.310 176.094 0.091 0.000 1.031 434 V CA -0.201 62.123 62.300 0.041 0.000 1.032 434 V CB 0.385 32.243 31.823 0.058 0.000 1.009 434 V HN 0.429 nan 8.190 nan 0.000 0.477 435 R N 3.333 123.835 120.500 0.002 0.000 2.173 435 R HA 0.322 4.661 4.340 -0.002 0.000 0.208 435 R C 0.940 177.311 176.300 0.117 0.000 1.035 435 R CA 0.835 56.991 56.100 0.094 0.000 1.004 435 R CB 0.214 30.520 30.300 0.009 0.000 0.917 435 R HN 0.887 nan 8.270 nan 0.000 0.462 436 G N -0.551 108.136 108.800 -0.188 0.000 2.368 436 G HA2 0.220 4.179 3.960 -0.002 0.000 0.269 436 G HA3 0.220 4.179 3.960 -0.002 0.000 0.269 436 G C -1.381 173.403 174.900 -0.194 0.000 1.291 436 G CA -0.225 44.705 45.100 -0.285 0.000 0.903 436 G HN 0.125 nan 8.290 nan 0.000 0.483 437 V N -2.694 117.249 119.914 0.048 0.000 3.141 437 V HA 0.977 5.096 4.120 -0.002 0.000 0.312 437 V C -0.656 175.660 176.094 0.370 0.000 1.157 437 V CA -0.468 61.926 62.300 0.157 0.000 1.041 437 V CB 1.872 33.747 31.823 0.087 0.000 1.071 437 V HN 1.276 nan 8.190 nan 0.000 0.441 438 E N 0.699 121.125 120.200 0.377 0.000 2.366 438 E HA 0.762 5.111 4.350 -0.002 0.000 0.278 438 E C -1.248 175.573 176.600 0.369 0.000 0.923 438 E CA -0.752 55.901 56.400 0.423 0.000 0.761 438 E CB 2.309 32.282 29.700 0.455 0.000 1.231 438 E HN 1.383 nan 8.360 nan 0.000 0.443 439 A N 4.734 127.733 122.820 0.298 0.000 2.399 439 A HA 0.542 4.861 4.320 -0.002 0.000 0.327 439 A C -2.635 174.976 177.584 0.044 0.000 1.367 439 A CA -1.559 50.603 52.037 0.209 0.000 0.842 439 A CB 0.678 19.798 19.000 0.200 0.000 1.142 439 A HN 0.325 nan 8.150 nan 0.000 0.495 440 P HA 0.379 nan 4.420 nan 0.000 0.285 440 P C -0.754 176.217 177.300 -0.547 0.000 1.259 440 P CA -0.371 62.480 63.100 -0.415 0.000 0.794 440 P CB 1.196 32.542 31.700 -0.589 0.000 0.940 441 L N 4.907 125.737 121.223 -0.655 0.000 2.337 441 L HA 0.467 4.806 4.340 -0.002 0.000 0.269 441 L C -1.434 175.085 176.870 -0.585 0.000 1.018 441 L CA -0.861 53.687 54.840 -0.487 0.000 0.876 441 L CB -0.205 41.625 42.059 -0.381 0.000 1.236 441 L HN 0.298 nan 8.230 nan 0.000 0.436 442 W N 2.682 123.823 121.300 -0.265 0.000 2.202 442 W HA 0.447 5.105 4.660 -0.002 0.000 0.332 442 W C 1.145 177.609 176.519 -0.092 0.000 1.263 442 W CA -0.101 57.106 57.345 -0.231 0.000 1.223 442 W CB 1.061 30.363 29.460 -0.264 0.000 1.128 442 W HN 0.620 nan 8.180 nan 0.000 0.573 443 T N -2.118 112.572 114.554 0.227 0.000 3.293 443 T HA 0.175 4.524 4.350 -0.002 0.000 0.276 443 T C 0.705 175.622 174.700 0.361 0.000 1.003 443 T CA -0.364 61.898 62.100 0.270 0.000 0.916 443 T CB -0.062 69.023 68.868 0.361 0.000 1.134 443 T HN 0.306 nan 8.240 nan 0.000 0.530 444 E N 2.042 122.399 120.200 0.261 0.000 2.118 444 E HA -0.101 4.247 4.350 -0.002 0.000 0.195 444 E C 2.142 178.917 176.600 0.292 0.000 0.992 444 E CA 1.937 58.471 56.400 0.222 0.000 0.804 444 E CB -0.116 29.671 29.700 0.144 0.000 0.741 444 E HN 0.786 nan 8.360 nan 0.000 0.458 445 T N -2.571 112.123 114.554 0.233 0.000 3.054 445 T HA 0.264 4.613 4.350 -0.002 0.000 0.255 445 T C 0.283 175.030 174.700 0.079 0.000 1.035 445 T CA -0.307 61.891 62.100 0.163 0.000 0.941 445 T CB 0.028 68.971 68.868 0.125 0.000 1.026 445 T HN -0.104 nan 8.240 nan 0.000 0.533 446 L N 2.201 123.474 121.223 0.083 0.000 2.325 446 L HA 0.579 4.918 4.340 -0.002 0.000 0.281 446 L C 0.776 177.556 176.870 -0.150 0.000 1.004 446 L CA -0.752 54.104 54.840 0.025 0.000 0.823 446 L CB 2.021 44.149 42.059 0.116 0.000 1.236 446 L HN 0.205 nan 8.230 nan 0.000 0.415 447 S N -0.802 114.742 115.700 -0.260 0.000 2.632 447 S HA 0.203 4.671 4.470 -0.002 0.000 0.237 447 S C -0.154 174.374 174.600 -0.120 0.000 1.037 447 S CA -0.350 57.587 58.200 -0.439 0.000 1.009 447 S CB -0.075 62.774 63.200 -0.584 0.000 0.974 447 S HN 0.763 nan 8.310 nan 0.000 0.544 448 D N -0.563 119.916 120.400 0.132 0.000 2.596 448 D HA 0.522 5.161 4.640 -0.002 0.000 0.234 448 D C -2.694 173.776 176.300 0.283 0.000 1.181 448 D CA -1.850 52.275 54.000 0.207 0.000 0.856 448 D CB 1.057 41.898 40.800 0.068 0.000 1.498 448 D HN -0.251 nan 8.370 nan 0.000 0.446 449 P HA -0.151 nan 4.420 nan 0.000 0.217 449 P C 0.428 177.794 177.300 0.111 0.000 1.151 449 P CA 1.154 64.338 63.100 0.140 0.000 0.849 449 P CB 0.145 31.922 31.700 0.127 0.000 0.787 450 D N -1.078 119.384 120.400 0.103 0.000 2.178 450 D HA -0.130 4.508 4.640 -0.002 0.000 0.202 450 D C 2.036 178.414 176.300 0.130 0.000 0.974 450 D CA 1.016 55.075 54.000 0.098 0.000 0.841 450 D CB -0.445 40.392 40.800 0.063 0.000 0.953 450 D HN 0.344 nan 8.370 nan 0.000 0.478 451 Q N 0.042 119.912 119.800 0.117 0.000 2.123 451 Q HA -0.004 4.335 4.340 -0.002 0.000 0.199 451 Q C 2.491 178.591 176.000 0.166 0.000 0.966 451 Q CA 0.498 56.384 55.803 0.138 0.000 0.845 451 Q CB 0.043 28.835 28.738 0.090 0.000 0.907 451 Q HN 0.310 nan 8.270 nan 0.000 0.439 452 L N 0.881 122.162 121.223 0.097 0.000 2.017 452 L HA -0.231 4.108 4.340 -0.002 0.000 0.208 452 L C 1.849 178.835 176.870 0.194 0.000 1.073 452 L CA 1.033 55.893 54.840 0.033 0.000 0.745 452 L CB -0.535 41.426 42.059 -0.163 0.000 0.894 452 L HN 0.212 nan 8.230 nan 0.000 0.432 453 D N -0.673 119.878 120.400 0.251 0.000 2.117 453 D HA -0.245 4.394 4.640 -0.002 0.000 0.197 453 D C 1.950 178.481 176.300 0.386 0.000 0.987 453 D CA 1.361 55.575 54.000 0.355 0.000 0.829 453 D CB -0.263 40.648 40.800 0.185 0.000 0.961 453 D HN 0.317 nan 8.370 nan 0.000 0.460 454 Y N 0.577 121.002 120.300 0.208 0.000 2.274 454 Y HA -0.174 4.375 4.550 -0.002 0.000 0.290 454 Y C 2.013 178.108 175.900 0.324 0.000 1.145 454 Y CA 1.290 59.531 58.100 0.235 0.000 1.203 454 Y CB 0.052 38.610 38.460 0.163 0.000 0.984 454 Y HN -0.136 nan 8.280 nan 0.000 0.533 455 M N -1.108 118.639 119.600 0.244 0.000 2.486 455 M HA 0.168 4.646 4.480 -0.002 0.000 0.264 455 M C 2.269 178.627 176.300 0.097 0.000 1.125 455 M CA 1.027 56.394 55.300 0.111 0.000 1.144 455 M CB -1.249 31.400 32.600 0.082 0.000 1.353 455 M HN 0.375 nan 8.290 nan 0.000 0.466 456 A N -0.266 122.636 122.820 0.138 0.000 1.930 456 A HA 0.095 4.414 4.320 -0.002 0.000 0.215 456 A C 0.590 178.069 177.584 -0.174 0.000 1.176 456 A CA 0.647 52.687 52.037 0.006 0.000 0.632 456 A CB -0.196 18.842 19.000 0.064 0.000 0.819 456 A HN 0.286 nan 8.150 nan 0.000 0.445 457 F N -0.720 119.233 119.950 0.006 0.000 2.422 457 F HA 0.425 4.951 4.527 -0.002 0.000 0.333 457 F C -1.627 174.240 175.800 0.112 0.000 1.095 457 F CA -2.162 55.769 58.000 -0.114 0.000 1.038 457 F CB 1.589 40.278 39.000 -0.518 0.000 1.156 457 F HN -0.037 nan 8.300 nan 0.000 0.483 458 P HA 0.134 nan 4.420 nan 0.000 0.261 458 P C 0.589 178.088 177.300 0.331 0.000 1.352 458 P CA 0.346 63.689 63.100 0.404 0.000 0.891 458 P CB 0.216 32.413 31.700 0.829 0.000 1.383 459 R N -0.596 120.066 120.500 0.270 0.000 2.153 459 R HA 0.027 4.366 4.340 -0.002 0.000 0.218 459 R C 2.134 178.506 176.300 0.119 0.000 1.072 459 R CA 0.322 56.576 56.100 0.256 0.000 0.990 459 R CB -0.766 29.703 30.300 0.282 0.000 0.889 459 R HN 0.131 nan 8.270 nan 0.000 0.452 460 L N 1.938 123.103 121.223 -0.097 0.000 2.013 460 L HA -0.118 4.221 4.340 -0.002 0.000 0.212 460 L C -1.017 175.799 176.870 -0.089 0.000 1.073 460 L CA 2.076 56.824 54.840 -0.153 0.000 0.753 460 L CB -0.813 40.911 42.059 -0.557 0.000 0.890 460 L HN 0.014 nan 8.230 nan 0.000 0.432 461 P HA -0.089 nan 4.420 nan 0.000 0.217 461 P C 1.601 178.907 177.300 0.010 0.000 1.150 461 P CA 1.692 64.538 63.100 -0.424 0.000 0.832 461 P CB -0.371 31.070 31.700 -0.431 0.000 0.787 462 G N -0.233 108.671 108.800 0.173 0.000 2.418 462 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.217 462 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.217 462 G C 1.569 176.575 174.900 0.176 0.000 1.158 462 G CA 0.771 46.002 45.100 0.219 0.000 0.771 462 G HN 0.155 nan 8.290 nan 0.000 0.545 463 V N 1.491 121.514 119.914 0.182 0.000 2.427 463 V HA -0.074 4.045 4.120 -0.002 0.000 0.248 463 V C 3.279 179.396 176.094 0.037 0.000 1.051 463 V CA 1.779 64.179 62.300 0.167 0.000 1.048 463 V CB -0.780 31.223 31.823 0.299 0.000 0.666 463 V HN 0.467 nan 8.190 nan 0.000 0.456 464 A N 0.055 122.823 122.820 -0.086 0.000 1.933 464 A HA -0.277 4.042 4.320 -0.002 0.000 0.218 464 A C 2.279 179.818 177.584 -0.075 0.000 1.175 464 A CA 2.023 53.824 52.037 -0.393 0.000 0.628 464 A CB -0.463 18.253 19.000 -0.472 0.000 0.814 464 A HN 0.640 nan 8.150 nan 0.000 0.444 465 E N -0.020 120.198 120.200 0.030 0.000 2.072 465 E HA -0.140 4.209 4.350 -0.002 0.000 0.191 465 E C 1.864 178.522 176.600 0.097 0.000 0.985 465 E CA 1.025 57.497 56.400 0.120 0.000 0.801 465 E CB -0.254 29.543 29.700 0.161 0.000 0.750 465 E HN 0.616 nan 8.360 nan 0.000 0.452 466 L N -0.039 121.176 121.223 -0.013 0.000 2.079 466 L HA -0.105 4.234 4.340 -0.002 0.000 0.210 466 L C 2.521 179.403 176.870 0.021 0.000 1.081 466 L CA 1.203 55.965 54.840 -0.131 0.000 0.752 466 L CB -0.476 41.344 42.059 -0.398 0.000 0.896 466 L HN 0.330 nan 8.230 nan 0.000 0.433 467 G N -1.526 107.320 108.800 0.076 0.000 2.494 467 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.216 467 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.216 467 G C 1.326 176.391 174.900 0.276 0.000 1.140 467 G CA -0.091 45.133 45.100 0.207 0.000 0.801 467 G HN 0.415 nan 8.290 nan 0.000 0.536 468 W N 1.421 122.733 121.300 0.020 0.000 2.780 468 W HA 0.323 4.982 4.660 -0.002 0.000 0.272 468 W C 0.184 176.692 176.519 -0.017 0.000 1.116 468 W CA 0.395 57.733 57.345 -0.011 0.000 1.600 468 W CB -0.212 29.217 29.460 -0.052 0.000 1.086 468 W HN 0.004 nan 8.180 nan 0.000 0.584 469 S N 2.062 117.963 115.700 0.335 0.000 2.584 469 S HA 0.170 4.639 4.470 -0.002 0.000 0.270 469 S C -2.345 172.278 174.600 0.038 0.000 1.346 469 S CA -0.786 57.550 58.200 0.228 0.000 1.018 469 S CB 0.632 63.979 63.200 0.245 0.000 0.899 469 S HN -0.089 nan 8.310 nan 0.000 0.542 470 P HA 0.230 nan 4.420 nan 0.000 0.275 470 P C 0.144 177.443 177.300 -0.001 0.000 1.228 470 P CA -0.247 62.829 63.100 -0.039 0.000 0.786 470 P CB 0.487 32.171 31.700 -0.026 0.000 0.927 471 A N 2.687 125.485 122.820 -0.037 0.000 1.986 471 A HA -0.215 4.104 4.320 -0.002 0.000 0.220 471 A C 2.103 179.708 177.584 0.034 0.000 1.171 471 A CA 2.396 54.420 52.037 -0.022 0.000 0.640 471 A CB -1.757 17.209 19.000 -0.056 0.000 0.811 471 A HN 0.619 nan 8.150 nan 0.000 0.451 472 S N -0.274 115.441 115.700 0.025 0.000 2.442 472 S HA -0.160 4.309 4.470 -0.002 0.000 0.236 472 S C 1.737 176.382 174.600 0.075 0.000 1.007 472 S CA 1.869 60.094 58.200 0.043 0.000 0.965 472 S CB -1.228 61.985 63.200 0.022 0.000 0.773 472 S HN 0.844 nan 8.310 nan 0.000 0.504 473 T N -2.078 112.531 114.554 0.092 0.000 3.081 473 T HA 0.068 4.417 4.350 -0.002 0.000 0.255 473 T C 0.716 175.513 174.700 0.161 0.000 1.113 473 T CA -0.125 62.043 62.100 0.113 0.000 1.082 473 T CB -0.699 68.237 68.868 0.113 0.000 0.939 473 T HN 0.576 nan 8.240 nan 0.000 0.506 474 H N 1.821 120.934 119.070 0.072 0.000 2.899 474 H HA 0.410 4.965 4.556 -0.002 0.000 0.303 474 H C -1.141 174.278 175.328 0.152 0.000 1.042 474 H CA 0.638 56.739 56.048 0.089 0.000 1.479 474 H CB 0.269 29.989 29.762 -0.070 0.000 1.493 474 H HN 0.419 nan 8.280 nan 0.000 0.534 475 D N 5.315 125.731 120.400 0.026 0.000 2.614 475 D HA -0.029 4.610 4.640 -0.002 0.000 0.203 475 D C 0.626 177.066 176.300 0.233 0.000 1.312 475 D CA -0.618 53.479 54.000 0.161 0.000 0.889 475 D CB 0.032 40.911 40.800 0.132 0.000 1.615 475 D HN 0.613 nan 8.370 nan 0.000 0.567 476 W N 4.276 125.681 121.300 0.175 0.000 2.335 476 W HA -0.178 4.481 4.660 -0.002 0.000 0.311 476 W C 0.596 177.162 176.519 0.078 0.000 1.213 476 W CA 1.483 58.938 57.345 0.184 0.000 1.274 476 W CB 0.121 29.709 29.460 0.215 0.000 1.148 476 W HN 0.487 nan 8.180 nan 0.000 0.498 477 D N 0.009 120.342 120.400 -0.113 0.000 2.149 477 D HA -0.196 4.443 4.640 -0.002 0.000 0.198 477 D C 2.168 178.279 176.300 -0.315 0.000 0.990 477 D CA 2.857 56.699 54.000 -0.263 0.000 0.839 477 D CB -0.558 40.219 40.800 -0.038 0.000 0.948 477 D HN 0.326 nan 8.370 nan 0.000 0.460 478 T N -2.445 111.991 114.554 -0.197 0.000 3.044 478 T HA -0.093 4.256 4.350 -0.002 0.000 0.255 478 T C 2.010 176.554 174.700 -0.260 0.000 1.073 478 T CA 0.124 62.112 62.100 -0.186 0.000 1.125 478 T CB -0.504 68.318 68.868 -0.077 0.000 0.908 478 T HN 0.102 nan 8.240 nan 0.000 0.480 479 Y N 3.766 123.823 120.300 -0.405 0.000 2.200 479 Y HA -0.031 4.517 4.550 -0.002 0.000 0.290 479 Y C 2.377 177.880 175.900 -0.662 0.000 1.137 479 Y CA 1.745 59.539 58.100 -0.510 0.000 1.163 479 Y CB -0.301 37.720 38.460 -0.731 0.000 0.988 479 Y HN 0.290 nan 8.280 nan 0.000 0.518 480 K N -0.719 119.024 120.400 -1.095 0.000 2.211 480 K HA -0.117 4.202 4.320 -0.002 0.000 0.204 480 K C 1.687 177.784 176.600 -0.837 0.000 1.047 480 K CA 1.750 57.309 56.287 -1.213 0.000 0.935 480 K CB -0.817 30.776 32.500 -1.511 0.000 0.728 480 K HN 0.292 nan 8.250 nan 0.000 0.452 481 V N 1.657 121.189 119.914 -0.637 0.000 2.379 481 V HA -0.134 3.985 4.120 -0.002 0.000 0.245 481 V C 2.465 178.299 176.094 -0.433 0.000 1.044 481 V CA 1.618 63.650 62.300 -0.446 0.000 1.036 481 V CB -0.509 31.127 31.823 -0.313 0.000 0.664 481 V HN 0.357 nan 8.190 nan 0.000 0.453 482 R N -0.562 119.643 120.500 -0.491 0.000 2.092 482 R HA -0.085 4.254 4.340 -0.002 0.000 0.231 482 R C 2.214 178.199 176.300 -0.525 0.000 1.119 482 R CA 1.205 57.045 56.100 -0.433 0.000 0.970 482 R CB -0.414 29.665 30.300 -0.369 0.000 0.864 482 R HN 0.360 nan 8.270 nan 0.000 0.440 483 L N 0.701 121.455 121.223 -0.781 0.000 2.056 483 L HA -0.012 4.327 4.340 -0.002 0.000 0.207 483 L C 2.225 178.813 176.870 -0.471 0.000 1.078 483 L CA 1.707 56.161 54.840 -0.642 0.000 0.749 483 L CB -0.542 41.050 42.059 -0.779 0.000 0.901 483 L HN 0.093 nan 8.230 nan 0.000 0.433 484 A N -0.361 122.120 122.820 -0.565 0.000 1.978 484 A HA -0.147 4.172 4.320 -0.002 0.000 0.220 484 A C 2.392 179.892 177.584 -0.140 0.000 1.170 484 A CA 1.653 53.433 52.037 -0.428 0.000 0.636 484 A CB -1.101 17.628 19.000 -0.451 0.000 0.810 484 A HN 0.556 nan 8.150 nan 0.000 0.448 485 A N -1.133 121.552 122.820 -0.224 0.000 2.121 485 A HA -0.102 4.217 4.320 -0.002 0.000 0.218 485 A C 1.916 179.403 177.584 -0.162 0.000 1.154 485 A CA 1.357 53.308 52.037 -0.143 0.000 0.679 485 A CB -0.299 18.607 19.000 -0.156 0.000 0.795 485 A HN 0.508 nan 8.150 nan 0.000 0.458 486 Q N -0.397 119.155 119.800 -0.414 0.000 2.369 486 Q HA 0.043 4.381 4.340 -0.002 0.000 0.206 486 Q C 2.243 177.725 176.000 -0.862 0.000 0.963 486 Q CA 1.000 56.293 55.803 -0.850 0.000 0.894 486 Q CB -0.802 26.972 28.738 -1.606 0.000 0.965 486 Q HN 0.654 nan 8.270 nan 0.000 0.475 487 A N 2.830 125.406 122.820 -0.407 0.000 1.859 487 A HA -0.194 4.125 4.320 -0.002 0.000 0.218 487 A C -0.228 177.306 177.584 -0.082 0.000 1.209 487 A CA 2.035 53.950 52.037 -0.203 0.000 0.639 487 A CB -1.771 17.342 19.000 0.188 0.000 0.835 487 A HN 0.319 nan 8.150 nan 0.000 0.450 488 P HA -0.167 nan 4.420 nan 0.000 0.220 488 P C 0.965 178.184 177.300 -0.135 0.000 1.148 488 P CA 1.402 64.451 63.100 -0.085 0.000 0.803 488 P CB -0.268 31.338 31.700 -0.156 0.000 0.782 489 Y N -1.231 118.952 120.300 -0.195 0.000 2.133 489 Y HA -0.133 4.416 4.550 -0.002 0.000 0.287 489 Y C 2.741 178.628 175.900 -0.022 0.000 1.134 489 Y CA 1.194 59.204 58.100 -0.149 0.000 1.133 489 Y CB -1.385 36.922 38.460 -0.255 0.000 0.987 489 Y HN -0.066 nan 8.280 nan 0.000 0.502 490 W N 0.709 122.018 121.300 0.015 0.000 2.358 490 W HA -0.126 4.533 4.660 -0.002 0.000 0.303 490 W C 2.200 178.706 176.519 -0.021 0.000 1.208 490 W CA 1.127 58.404 57.345 -0.114 0.000 1.274 490 W CB -1.192 28.035 29.460 -0.389 0.000 1.138 490 W HN 0.260 nan 8.180 nan 0.000 0.515 491 E N 0.064 120.410 120.200 0.243 0.000 2.077 491 E HA -0.157 4.192 4.350 -0.002 0.000 0.193 491 E C 2.358 179.014 176.600 0.093 0.000 0.989 491 E CA 1.661 58.168 56.400 0.178 0.000 0.800 491 E CB -0.419 29.362 29.700 0.135 0.000 0.746 491 E HN 0.112 nan 8.360 nan 0.000 0.452 492 A N 1.001 123.853 122.820 0.053 0.000 1.969 492 A HA -0.010 4.309 4.320 -0.002 0.000 0.218 492 A C 2.245 179.853 177.584 0.040 0.000 1.169 492 A CA 1.438 53.487 52.037 0.019 0.000 0.635 492 A CB -0.313 18.667 19.000 -0.033 0.000 0.810 492 A HN 0.276 nan 8.150 nan 0.000 0.445 493 A N -1.722 121.144 122.820 0.076 0.000 2.169 493 A HA 0.409 4.727 4.320 -0.002 0.000 0.212 493 A C 1.735 179.347 177.584 0.048 0.000 1.153 493 A CA 1.177 53.254 52.037 0.067 0.000 0.756 493 A CB -0.837 18.225 19.000 0.104 0.000 0.813 493 A HN 1.876 nan 8.150 nan 0.000 0.471 494 G N -0.571 108.265 108.800 0.060 0.000 2.182 494 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.248 494 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.248 494 G C -0.060 174.856 174.900 0.026 0.000 1.042 494 G CA 0.256 45.383 45.100 0.045 0.000 0.775 494 G HN 0.494 nan 8.290 nan 0.000 0.501 495 I N 1.076 121.655 120.570 0.015 0.000 2.306 495 I HA 0.234 4.403 4.170 -0.002 0.000 0.288 495 I C 0.287 176.407 176.117 0.005 0.000 1.036 495 I CA -0.782 60.442 61.300 -0.127 0.000 1.221 495 I CB 1.014 38.728 38.000 -0.476 0.000 1.385 495 I HN 0.081 nan 8.210 nan 0.000 0.472 496 D N 7.119 127.551 120.400 0.054 0.000 2.372 496 D HA 0.386 5.025 4.640 -0.002 0.000 0.243 496 D C -0.836 175.610 176.300 0.244 0.000 1.121 496 D CA 0.508 54.602 54.000 0.157 0.000 0.898 496 D CB 0.628 41.513 40.800 0.142 0.000 1.202 496 D HN 0.274 nan 8.370 nan 0.000 0.428 497 F N 1.066 121.037 119.950 0.034 0.000 2.668 497 F HA 0.352 4.878 4.527 -0.002 0.000 0.309 497 F C -1.776 174.010 175.800 -0.023 0.000 1.117 497 F CA -1.580 56.404 58.000 -0.027 0.000 0.951 497 F CB 0.477 39.375 39.000 -0.170 0.000 1.323 497 F HN 0.221 nan 8.300 nan 0.000 0.451 498 Y N 2.931 123.035 120.300 -0.328 0.000 2.480 498 Y HA 0.466 5.015 4.550 -0.002 0.000 0.341 498 Y C 0.281 175.997 175.900 -0.308 0.000 1.031 498 Y CA -0.707 57.079 58.100 -0.524 0.000 1.295 498 Y CB 0.752 38.553 38.460 -1.098 0.000 1.162 498 Y HN 0.660 nan 8.280 nan 0.000 0.523 499 R N 4.888 124.894 120.500 -0.823 0.000 3.268 499 R HA 0.081 4.420 4.340 -0.002 0.000 0.217 499 R C 0.357 176.365 176.300 -0.487 0.000 1.568 499 R CA -0.124 55.522 56.100 -0.757 0.000 1.322 499 R CB -0.112 29.743 30.300 -0.741 0.000 1.280 499 R HN 0.653 nan 8.270 nan 0.000 0.667 500 S N 2.701 118.166 115.700 -0.392 0.000 2.552 500 S HA 0.053 4.522 4.470 -0.002 0.000 0.289 500 S C -0.951 173.722 174.600 0.121 0.000 1.304 500 S CA -1.294 56.697 58.200 -0.349 0.000 1.063 500 S CB 0.674 63.944 63.200 0.117 0.000 0.848 500 S HN 0.390 nan 8.310 nan 0.000 0.499 501 P HA -0.060 nan 4.420 nan 0.000 0.237 501 P C 0.494 177.852 177.300 0.098 0.000 1.178 501 P CA 0.803 63.964 63.100 0.101 0.000 0.766 501 P CB 0.062 31.817 31.700 0.092 0.000 0.876 502 Q N -0.501 119.382 119.800 0.139 0.000 2.432 502 Q HA 0.091 4.430 4.340 -0.002 0.000 0.205 502 Q C 0.363 176.453 176.000 0.150 0.000 0.945 502 Q CA 0.417 56.347 55.803 0.212 0.000 0.924 502 Q CB 0.268 29.191 28.738 0.309 0.000 1.016 502 Q HN 0.145 nan 8.270 nan 0.000 0.503 503 V N 3.104 122.942 119.914 -0.127 0.000 2.417 503 V HA 0.204 4.323 4.120 -0.002 0.000 0.291 503 V C -2.137 173.516 176.094 -0.735 0.000 1.024 503 V CA -1.788 60.151 62.300 -0.602 0.000 0.861 503 V CB 1.621 32.710 31.823 -1.225 0.000 0.985 503 V HN 0.031 nan 8.190 nan 0.000 0.436 504 P HA 0.065 nan 4.420 nan 0.000 0.220 504 P C -0.258 176.889 177.300 -0.256 0.000 1.806 504 P CA -0.502 62.414 63.100 -0.305 0.000 0.976 504 P CB -0.309 31.255 31.700 -0.226 0.000 1.952 505 W N 0.955 122.241 121.300 -0.023 0.000 2.560 505 W HA -0.084 4.575 4.660 -0.002 0.000 0.335 505 W C 1.139 177.644 176.519 -0.023 0.000 1.147 505 W CA 0.139 57.481 57.345 -0.005 0.000 1.277 505 W CB -0.492 29.012 29.460 0.072 0.000 1.152 505 W HN 0.106 nan 8.180 nan 0.000 0.561 506 T N 0.000 114.686 114.554 0.220 0.000 3.816 506 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 506 T CA 0.000 62.159 62.100 0.098 0.000 1.349 506 T CB 0.000 68.887 68.868 0.032 0.000 0.612 506 T HN 0.000 nan 8.240 nan 0.000 0.658