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 1mo3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTQTPDREKA LELAVAQIEK SYGKGSVMRL GDEARQPISV IPTGSIALDV DATA SEQUENCE ALGIGGLPRG RVIEIYGPES SGKTTVALHA VANAQAAGGV AAFIDAEHAL DATA SEQUENCE DPDYAKKLGV DTDSLLVSQP DTGEQALEIA DMLIRSGALD IVVIDSVAAL DATA SEQUENCE VPRAELEGEM XXXHVGLQAR LMSQALRKMT GALNNSGTTA IFINQLRXXX DATA SEQUENCE XXXXXXXXXX TGGKALKFYA SVRMDVRRVE TLKDGTNAVG NRTRVKVVKN DATA SEQUENCE KCLAPFKQAE FDILYGKGIS REGSLIDMGV DQGLIRKSGA WFTYEGEQLG DATA SEQUENCE QGKENARNFL VENADVADEI EKKIKEKLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 T N 1.972 116.527 114.554 0.002 0.000 2.834 2 T HA 0.636 4.986 4.350 0.000 0.000 0.298 2 T C -0.217 174.485 174.700 0.003 0.000 0.966 2 T CA 0.969 63.071 62.100 0.002 0.000 1.141 2 T CB -0.129 68.741 68.868 0.002 0.000 0.905 2 T HN 2.035 nan 8.240 nan 0.000 0.535 3 Q N 2.206 122.008 119.800 0.003 0.000 2.776 3 Q HA 0.610 4.950 4.340 0.000 0.000 0.289 3 Q C -0.397 175.605 176.000 0.004 0.000 0.912 3 Q CA -0.482 55.324 55.803 0.004 0.000 0.789 3 Q CB 0.837 29.577 28.738 0.004 0.000 1.498 3 Q HN 0.627 nan 8.270 nan 0.000 0.408 4 T N -1.513 113.044 114.554 0.004 0.000 3.945 4 T HA 0.290 4.640 4.350 0.000 0.000 0.307 4 T C -1.603 173.100 174.700 0.005 0.000 0.891 4 T CA 0.988 63.091 62.100 0.005 0.000 1.223 4 T CB -1.153 67.717 68.868 0.004 0.000 1.008 4 T HN 0.414 nan 8.240 nan 0.000 0.465 5 P HA 0.026 nan 4.420 nan 0.000 0.212 5 P C 0.873 178.176 177.300 0.006 0.000 1.180 5 P CA 1.651 64.754 63.100 0.005 0.000 0.902 5 P CB -0.228 31.475 31.700 0.005 0.000 0.778 6 D N -0.724 119.679 120.400 0.005 0.000 2.354 6 D HA -0.145 4.495 4.640 0.000 0.000 0.216 6 D C 1.777 178.081 176.300 0.006 0.000 0.970 6 D CA 1.448 55.451 54.000 0.005 0.000 0.905 6 D CB -0.876 39.927 40.800 0.005 0.000 0.903 6 D HN 0.095 nan 8.370 nan 0.000 0.508 7 R N 1.336 121.840 120.500 0.006 0.000 2.051 7 R HA 0.006 4.347 4.340 0.000 0.000 0.225 7 R C 2.217 178.522 176.300 0.008 0.000 1.155 7 R CA 1.287 57.391 56.100 0.007 0.000 0.945 7 R CB -1.672 28.631 30.300 0.006 0.000 0.840 7 R HN 0.157 nan 8.270 nan 0.000 0.432 8 E N 0.382 120.586 120.200 0.008 0.000 2.333 8 E HA -0.188 4.163 4.350 0.000 0.000 0.200 8 E C 1.850 178.456 176.600 0.009 0.000 1.010 8 E CA 1.530 57.935 56.400 0.009 0.000 0.841 8 E CB -0.011 29.694 29.700 0.008 0.000 0.757 8 E HN 0.466 nan 8.360 nan 0.000 0.508 9 K N 0.818 121.223 120.400 0.008 0.000 2.007 9 K HA 0.006 4.326 4.320 0.000 0.000 0.206 9 K C 1.920 178.526 176.600 0.010 0.000 1.047 9 K CA 1.359 57.651 56.287 0.008 0.000 0.937 9 K CB -0.417 32.087 32.500 0.007 0.000 0.718 9 K HN 0.029 nan 8.250 nan 0.000 0.438 10 A N 0.515 123.340 122.820 0.009 0.000 1.972 10 A HA -0.091 4.229 4.320 0.000 0.000 0.219 10 A C 2.046 179.638 177.584 0.013 0.000 1.169 10 A CA 1.511 53.554 52.037 0.011 0.000 0.635 10 A CB -0.617 18.389 19.000 0.010 0.000 0.810 10 A HN 0.364 nan 8.150 nan 0.000 0.446 11 L N -0.117 121.114 121.223 0.012 0.000 2.072 11 L HA -0.024 4.316 4.340 0.000 0.000 0.205 11 L C 2.116 178.995 176.870 0.016 0.000 1.079 11 L CA 2.455 57.304 54.840 0.014 0.000 0.752 11 L CB -0.676 41.391 42.059 0.013 0.000 0.906 11 L HN 0.558 nan 8.230 nan 0.000 0.436 12 E N -0.825 119.383 120.200 0.014 0.000 2.110 12 E HA -0.255 4.095 4.350 0.000 0.000 0.193 12 E C 2.171 178.781 176.600 0.016 0.000 0.988 12 E CA 1.386 57.795 56.400 0.015 0.000 0.804 12 E CB -0.162 29.545 29.700 0.012 0.000 0.745 12 E HN 0.450 nan 8.360 nan 0.000 0.458 13 L N 0.476 121.708 121.223 0.015 0.000 2.056 13 L HA -0.034 4.306 4.340 0.000 0.000 0.207 13 L C 2.158 179.040 176.870 0.020 0.000 1.078 13 L CA 1.925 56.774 54.840 0.015 0.000 0.749 13 L CB -0.565 41.502 42.059 0.013 0.000 0.901 13 L HN 0.133 nan 8.230 nan 0.000 0.433 14 A N -0.765 122.068 122.820 0.022 0.000 1.851 14 A HA -0.192 4.128 4.320 0.000 0.000 0.216 14 A C 2.241 179.846 177.584 0.035 0.000 1.195 14 A CA 2.350 54.404 52.037 0.028 0.000 0.622 14 A CB -1.306 17.709 19.000 0.025 0.000 0.831 14 A HN 0.279 nan 8.150 nan 0.000 0.444 15 V N 0.100 120.033 119.914 0.031 0.000 2.317 15 V HA -0.334 3.786 4.120 0.000 0.000 0.251 15 V C 3.039 179.156 176.094 0.039 0.000 1.065 15 V CA 2.216 64.537 62.300 0.036 0.000 1.049 15 V CB -1.536 30.303 31.823 0.028 0.000 0.651 15 V HN 0.674 nan 8.190 nan 0.000 0.450 16 A N -0.428 122.410 122.820 0.029 0.000 1.849 16 A HA -0.362 3.958 4.320 0.000 0.000 0.217 16 A C 2.172 179.772 177.584 0.027 0.000 1.202 16 A CA 2.441 54.493 52.037 0.024 0.000 0.629 16 A CB -0.707 18.303 19.000 0.017 0.000 0.834 16 A HN 0.630 nan 8.150 nan 0.000 0.447 17 Q N -0.545 119.272 119.800 0.028 0.000 2.077 17 Q HA -0.176 4.164 4.340 0.000 0.000 0.206 17 Q C 2.086 178.116 176.000 0.050 0.000 0.989 17 Q CA 1.637 57.456 55.803 0.026 0.000 0.853 17 Q CB -0.427 28.328 28.738 0.029 0.000 0.907 17 Q HN 0.658 nan 8.270 nan 0.000 0.418 18 I N 1.358 121.983 120.570 0.091 0.000 2.053 18 I HA -0.313 3.857 4.170 0.000 0.000 0.236 18 I C 2.078 178.296 176.117 0.168 0.000 1.038 18 I CA 1.850 63.255 61.300 0.176 0.000 1.304 18 I CB -1.265 36.811 38.000 0.127 0.000 1.023 18 I HN 0.366 nan 8.210 nan 0.000 0.395 19 E N 0.335 120.594 120.200 0.099 0.000 2.265 19 E HA -0.243 4.107 4.350 0.000 0.000 0.196 19 E C 2.069 178.688 176.600 0.032 0.000 0.996 19 E CA 0.735 57.179 56.400 0.073 0.000 0.832 19 E CB -0.164 29.565 29.700 0.048 0.000 0.756 19 E HN 0.438 nan 8.360 nan 0.000 0.491 20 K N 0.906 121.311 120.400 0.009 0.000 2.366 20 K HA -0.051 4.269 4.320 0.000 0.000 0.198 20 K C 1.444 177.991 176.600 -0.087 0.000 1.044 20 K CA 1.308 57.578 56.287 -0.028 0.000 0.973 20 K CB 0.292 32.778 32.500 -0.023 0.000 0.767 20 K HN 0.064 nan 8.250 nan 0.000 0.475 21 S N -1.587 114.018 115.700 -0.159 0.000 2.733 21 S HA 0.131 4.601 4.470 0.000 0.000 0.247 21 S C 0.311 174.522 174.600 -0.650 0.000 1.043 21 S CA -0.681 57.284 58.200 -0.393 0.000 1.066 21 S CB 0.112 63.004 63.200 -0.513 0.000 1.045 21 S HN 0.237 nan 8.310 nan 0.000 0.586 22 Y N 1.883 122.184 120.300 0.001 0.000 2.728 22 Y HA 0.540 5.090 4.550 0.000 0.000 0.256 22 Y C 1.016 176.917 175.900 0.002 0.000 1.112 22 Y CA -0.218 57.882 58.100 0.000 0.000 1.240 22 Y CB 1.059 39.519 38.460 -0.000 0.000 1.337 22 Y HN 0.473 nan 8.280 nan 0.000 0.559 23 G N 1.377 110.232 108.800 0.092 0.000 2.712 23 G HA2 -0.161 3.799 3.960 0.000 0.000 0.686 23 G HA3 -0.161 3.799 3.960 0.000 0.000 0.686 23 G C -0.812 174.124 174.900 0.060 0.000 1.181 23 G CA -1.207 43.932 45.100 0.064 0.000 0.762 23 G HN 0.071 nan 8.290 nan 0.000 0.641 24 K N 1.103 121.526 120.400 0.038 0.000 2.294 24 K HA 0.443 4.763 4.320 0.000 0.000 0.288 24 K C 1.277 177.895 176.600 0.030 0.000 1.072 24 K CA 0.834 57.141 56.287 0.032 0.000 0.960 24 K CB 0.604 33.117 32.500 0.022 0.000 1.043 24 K HN 1.925 nan 8.250 nan 0.000 0.455 25 G N 1.411 110.230 108.800 0.032 0.000 2.559 25 G HA2 -0.193 3.767 3.960 0.000 0.000 0.202 25 G HA3 -0.193 3.767 3.960 0.000 0.000 0.202 25 G C 0.972 175.886 174.900 0.024 0.000 0.992 25 G CA -0.260 44.852 45.100 0.021 0.000 0.764 25 G HN 0.468 nan 8.290 nan 0.000 0.525 26 S N -0.742 114.984 115.700 0.044 0.000 2.370 26 S HA 0.151 4.621 4.470 0.000 0.000 0.226 26 S C 0.978 175.591 174.600 0.021 0.000 1.033 26 S CA 1.533 59.760 58.200 0.044 0.000 1.011 26 S CB 0.130 63.390 63.200 0.099 0.000 0.852 26 S HN 0.680 nan 8.310 nan 0.000 0.457 27 V N 1.096 121.027 119.914 0.028 0.000 2.876 27 V HA 0.635 4.755 4.120 0.000 0.000 0.312 27 V C -0.540 175.568 176.094 0.024 0.000 1.085 27 V CA -0.615 61.699 62.300 0.023 0.000 0.945 27 V CB 1.906 33.745 31.823 0.027 0.000 1.017 27 V HN 0.257 nan 8.190 nan 0.000 0.428 28 M N 2.685 122.300 119.600 0.025 0.000 2.773 28 M HA 0.579 5.059 4.480 0.000 0.000 0.270 28 M C -1.267 175.054 176.300 0.035 0.000 1.238 28 M CA -0.688 54.627 55.300 0.026 0.000 0.832 28 M CB 3.131 35.742 32.600 0.019 0.000 1.672 28 M HN 0.441 nan 8.290 nan 0.000 0.480 29 R N 0.937 121.457 120.500 0.034 0.000 2.437 29 R HA 0.505 4.845 4.340 0.000 0.000 0.310 29 R C 0.581 176.909 176.300 0.047 0.000 0.955 29 R CA -0.503 55.620 56.100 0.039 0.000 0.851 29 R CB 1.370 31.688 30.300 0.030 0.000 1.161 29 R HN 0.681 nan 8.270 nan 0.000 0.446 30 L N 1.530 122.793 121.223 0.066 0.000 2.151 30 L HA -0.235 4.105 4.340 0.000 0.000 0.215 30 L C 2.143 179.046 176.870 0.054 0.000 1.084 30 L CA 1.844 56.732 54.840 0.079 0.000 0.764 30 L CB -0.455 41.664 42.059 0.100 0.000 0.891 30 L HN 0.892 nan 8.230 nan 0.000 0.435 31 G N -1.217 107.608 108.800 0.041 0.000 2.464 31 G HA2 -0.099 3.861 3.960 0.000 0.000 0.217 31 G HA3 -0.099 3.861 3.960 0.000 0.000 0.217 31 G C 0.542 175.457 174.900 0.026 0.000 1.138 31 G CA -0.095 45.024 45.100 0.031 0.000 0.793 31 G HN 0.253 nan 8.290 nan 0.000 0.539 32 D N -0.355 120.060 120.400 0.025 0.000 2.341 32 D HA 0.066 4.706 4.640 0.000 0.000 0.235 32 D C 0.885 177.196 176.300 0.018 0.000 1.265 32 D CA 0.572 54.584 54.000 0.020 0.000 0.888 32 D CB 1.016 41.827 40.800 0.019 0.000 1.192 32 D HN 0.431 nan 8.370 nan 0.000 0.462 33 E N -0.726 119.483 120.200 0.015 0.000 2.633 33 E HA 0.228 4.578 4.350 0.000 0.000 0.222 33 E C 0.207 176.813 176.600 0.011 0.000 0.899 33 E CA -0.239 56.169 56.400 0.013 0.000 1.292 33 E CB 0.534 30.242 29.700 0.013 0.000 1.257 33 E HN 0.486 nan 8.360 nan 0.000 0.626 34 A N 1.907 124.734 122.820 0.011 0.000 2.675 34 A HA -0.012 4.308 4.320 0.000 0.000 0.249 34 A C 0.345 177.934 177.584 0.008 0.000 1.197 34 A CA 1.413 53.456 52.037 0.010 0.000 0.945 34 A CB -0.142 18.864 19.000 0.011 0.000 1.081 34 A HN 0.565 nan 8.150 nan 0.000 0.528 35 R N -1.837 118.667 120.500 0.008 0.000 1.024 35 R HA -0.097 4.243 4.340 0.000 0.000 0.429 35 R C -0.901 175.403 176.300 0.005 0.000 1.365 35 R CA 1.092 57.196 56.100 0.007 0.000 1.302 35 R CB -0.526 29.778 30.300 0.006 0.000 3.631 35 R HN 1.382 nan 8.270 nan 0.000 0.508 36 Q N 2.321 122.124 119.800 0.005 0.000 3.116 36 Q HA 0.263 4.603 4.340 0.000 0.000 0.199 36 Q C -2.547 173.455 176.000 0.004 0.000 0.786 36 Q CA -0.798 55.007 55.803 0.004 0.000 1.182 36 Q CB 0.767 29.507 28.738 0.004 0.000 1.614 36 Q HN 0.537 nan 8.270 nan 0.000 0.566 37 P HA 0.352 nan 4.420 nan 0.000 0.277 37 P C 0.761 178.063 177.300 0.003 0.000 1.271 37 P CA -0.564 62.538 63.100 0.004 0.000 0.795 37 P CB 0.857 32.560 31.700 0.005 0.000 1.101 38 I N -2.031 118.541 120.570 0.003 0.000 2.193 38 I HA -0.039 4.131 4.170 0.000 0.000 0.240 38 I C 0.808 176.925 176.117 0.001 0.000 1.084 38 I CA 0.735 62.036 61.300 0.002 0.000 1.365 38 I CB -0.839 37.163 38.000 0.002 0.000 1.064 38 I HN 0.049 nan 8.210 nan 0.000 0.410 39 S N 0.914 116.615 115.700 0.002 0.000 2.508 39 S HA 0.677 5.147 4.470 0.000 0.000 0.284 39 S C -0.363 174.238 174.600 0.001 0.000 1.192 39 S CA -0.437 57.764 58.200 0.001 0.000 1.070 39 S CB 2.404 65.605 63.200 0.003 0.000 1.004 39 S HN 0.185 nan 8.310 nan 0.000 0.493 40 V N 3.554 123.467 119.914 -0.001 0.000 3.023 40 V HA 0.364 4.484 4.120 0.000 0.000 0.294 40 V C -1.282 174.809 176.094 -0.006 0.000 1.324 40 V CA -0.600 61.699 62.300 -0.003 0.000 0.979 40 V CB 2.090 33.910 31.823 -0.005 0.000 1.093 40 V HN 0.810 nan 8.190 nan 0.000 0.434 41 I N 5.283 125.850 120.570 -0.005 0.000 2.307 41 I HA 0.339 4.510 4.170 0.000 0.000 0.287 41 I C -2.406 173.702 176.117 -0.016 0.000 1.054 41 I CA -1.855 59.441 61.300 -0.007 0.000 1.218 41 I CB 1.684 39.684 38.000 -0.001 0.000 1.398 41 I HN 0.381 nan 8.210 nan 0.000 0.475 42 P HA -0.046 nan 4.420 nan 0.000 0.264 42 P C 0.993 178.261 177.300 -0.052 0.000 1.183 42 P CA 0.238 63.312 63.100 -0.043 0.000 0.763 42 P CB 0.560 32.232 31.700 -0.047 0.000 0.807 43 T N -0.500 114.004 114.554 -0.083 0.000 3.081 43 T HA 0.210 4.560 4.350 0.000 0.000 0.255 43 T C 1.341 175.917 174.700 -0.207 0.000 1.113 43 T CA 0.711 62.746 62.100 -0.108 0.000 1.082 43 T CB -0.606 68.189 68.868 -0.122 0.000 0.939 43 T HN 0.620 nan 8.240 nan 0.000 0.506 44 G N 0.137 108.790 108.800 -0.245 0.000 2.179 44 G HA2 -0.136 3.824 3.960 0.000 0.000 0.220 44 G HA3 -0.136 3.824 3.960 0.000 0.000 0.220 44 G C 0.105 174.739 174.900 -0.445 0.000 0.990 44 G CA 0.091 44.957 45.100 -0.391 0.000 0.646 44 G HN 1.092 nan 8.290 nan 0.000 0.517 45 S N -0.473 114.992 115.700 -0.392 0.000 2.736 45 S HA 0.569 5.039 4.470 0.000 0.000 0.285 45 S C 1.017 175.497 174.600 -0.200 0.000 1.163 45 S CA 0.063 58.044 58.200 -0.363 0.000 1.025 45 S CB 1.021 63.831 63.200 -0.651 0.000 1.030 45 S HN 0.780 nan 8.310 nan 0.000 0.486 46 I N 4.968 125.461 120.570 -0.129 0.000 2.454 46 I HA -0.070 4.100 4.170 0.000 0.000 0.254 46 I C 2.094 178.188 176.117 -0.039 0.000 1.156 46 I CA 1.733 62.988 61.300 -0.074 0.000 1.433 46 I CB -0.242 37.724 38.000 -0.056 0.000 1.082 46 I HN 0.819 nan 8.210 nan 0.000 0.432 47 A N 0.740 123.548 122.820 -0.020 0.000 1.877 47 A HA -0.237 4.083 4.320 0.000 0.000 0.216 47 A C 2.149 179.760 177.584 0.045 0.000 1.186 47 A CA 1.691 53.749 52.037 0.034 0.000 0.620 47 A CB -0.853 18.202 19.000 0.091 0.000 0.822 47 A HN 0.494 nan 8.150 nan 0.000 0.443 48 L N -0.126 121.120 121.223 0.038 0.000 2.217 48 L HA -0.069 4.271 4.340 0.000 0.000 0.211 48 L C 1.392 178.261 176.870 -0.001 0.000 1.107 48 L CA 1.967 56.835 54.840 0.047 0.000 0.783 48 L CB -0.527 41.549 42.059 0.029 0.000 0.919 48 L HN 0.334 nan 8.230 nan 0.000 0.442 49 D N -0.593 119.788 120.400 -0.031 0.000 2.149 49 D HA -0.118 4.522 4.640 0.000 0.000 0.201 49 D C 2.200 178.493 176.300 -0.012 0.000 0.972 49 D CA 1.834 55.817 54.000 -0.030 0.000 0.835 49 D CB 0.035 40.807 40.800 -0.045 0.000 0.966 49 D HN 0.458 nan 8.370 nan 0.000 0.476 50 V N -0.660 119.252 119.914 -0.003 0.000 2.591 50 V HA 0.116 4.237 4.120 0.000 0.000 0.249 50 V C 2.362 178.462 176.094 0.010 0.000 1.053 50 V CA 1.228 63.531 62.300 0.004 0.000 1.068 50 V CB -0.720 31.108 31.823 0.009 0.000 0.689 50 V HN 0.053 nan 8.190 nan 0.000 0.462 51 A N 0.671 123.501 122.820 0.017 0.000 1.972 51 A HA 0.037 4.357 4.320 0.000 0.000 0.219 51 A C 2.193 179.782 177.584 0.008 0.000 1.169 51 A CA 1.938 53.987 52.037 0.021 0.000 0.635 51 A CB -0.624 18.397 19.000 0.035 0.000 0.810 51 A HN 0.581 nan 8.150 nan 0.000 0.446 52 L N -1.811 119.414 121.223 0.003 0.000 2.313 52 L HA 0.093 4.433 4.340 0.000 0.000 0.214 52 L C 2.156 179.022 176.870 -0.007 0.000 1.119 52 L CA 0.718 55.555 54.840 -0.005 0.000 0.809 52 L CB -0.254 41.801 42.059 -0.006 0.000 0.933 52 L HN 0.597 nan 8.230 nan 0.000 0.449 53 G N 1.155 109.953 108.800 -0.002 0.000 2.396 53 G HA2 -0.366 3.594 3.960 0.000 0.000 0.242 53 G HA3 -0.366 3.594 3.960 0.000 0.000 0.242 53 G C 0.898 175.797 174.900 -0.001 0.000 1.069 53 G CA 0.568 45.667 45.100 -0.001 0.000 0.633 53 G HN 0.487 nan 8.290 nan 0.000 0.517 54 I N -1.664 118.903 120.570 -0.004 0.000 3.904 54 I HA 0.587 4.757 4.170 0.000 0.000 0.333 54 I C 1.618 177.732 176.117 -0.006 0.000 1.361 54 I CA 0.606 61.904 61.300 -0.003 0.000 1.116 54 I CB 0.059 38.057 38.000 -0.002 0.000 1.028 54 I HN 1.292 nan 8.210 nan 0.000 0.398 55 G N 0.861 109.656 108.800 -0.008 0.000 2.148 55 G HA2 -0.056 3.904 3.960 0.000 0.000 0.254 55 G HA3 -0.056 3.904 3.960 0.000 0.000 0.254 55 G C 0.368 175.256 174.900 -0.020 0.000 0.981 55 G CA -0.034 45.057 45.100 -0.014 0.000 0.670 55 G HN 1.237 nan 8.290 nan 0.000 0.528 56 G N -1.693 107.097 108.800 -0.017 0.000 2.336 56 G HA2 0.501 4.461 3.960 0.000 0.000 0.286 56 G HA3 0.501 4.461 3.960 0.000 0.000 0.286 56 G C -0.819 174.074 174.900 -0.011 0.000 1.269 56 G CA -0.530 44.558 45.100 -0.020 0.000 0.873 56 G HN 0.795 nan 8.290 nan 0.000 0.494 57 L N 1.687 122.906 121.223 -0.007 0.000 2.371 57 L HA 0.360 4.700 4.340 0.000 0.000 0.272 57 L C -1.839 175.034 176.870 0.005 0.000 1.124 57 L CA -1.459 53.382 54.840 0.002 0.000 0.816 57 L CB 1.441 43.504 42.059 0.007 0.000 1.129 57 L HN 0.258 nan 8.230 nan 0.000 0.448 58 P HA 0.115 nan 4.420 nan 0.000 0.272 58 P C -1.094 176.215 177.300 0.016 0.000 1.248 58 P CA -0.267 62.841 63.100 0.012 0.000 0.799 58 P CB 0.498 32.208 31.700 0.016 0.000 0.997 59 R N -0.088 120.422 120.500 0.016 0.000 2.686 59 R HA 0.543 4.883 4.340 0.000 0.000 0.286 59 R C 0.148 176.461 176.300 0.022 0.000 0.969 59 R CA -0.084 56.026 56.100 0.017 0.000 0.898 59 R CB 0.891 31.198 30.300 0.012 0.000 1.183 59 R HN 0.668 nan 8.270 nan 0.000 0.456 60 G N 3.249 112.063 108.800 0.025 0.000 2.176 60 G HA2 -0.283 3.677 3.960 0.000 0.000 0.252 60 G HA3 -0.283 3.677 3.960 0.000 0.000 0.252 60 G C -0.491 174.433 174.900 0.041 0.000 1.024 60 G CA 0.771 45.888 45.100 0.029 0.000 0.755 60 G HN 0.739 nan 8.290 nan 0.000 0.507 61 R N -2.145 118.384 120.500 0.047 0.000 2.752 61 R HA 0.749 5.089 4.340 0.000 0.000 0.271 61 R C -1.051 175.299 176.300 0.083 0.000 1.026 61 R CA -0.574 55.565 56.100 0.064 0.000 0.901 61 R CB 1.407 31.741 30.300 0.057 0.000 1.243 61 R HN 0.715 nan 8.270 nan 0.000 0.463 62 V N 2.260 122.238 119.914 0.107 0.000 2.546 62 V HA 0.497 4.617 4.120 0.000 0.000 0.284 62 V C -0.338 175.831 176.094 0.125 0.000 1.050 62 V CA -0.403 61.986 62.300 0.149 0.000 0.981 62 V CB 0.698 32.610 31.823 0.149 0.000 0.990 62 V HN 0.611 nan 8.190 nan 0.000 0.474 63 I N 5.662 126.325 120.570 0.155 0.000 2.608 63 I HA 0.541 4.711 4.170 0.000 0.000 0.295 63 I C -0.444 175.770 176.117 0.162 0.000 1.049 63 I CA -0.549 60.821 61.300 0.118 0.000 1.063 63 I CB 2.083 40.132 38.000 0.082 0.000 1.248 63 I HN 0.656 nan 8.210 nan 0.000 0.424 64 E N 6.823 127.101 120.200 0.130 0.000 2.191 64 E HA 0.516 4.866 4.350 0.000 0.000 0.263 64 E C -1.488 175.206 176.600 0.156 0.000 0.881 64 E CA -0.564 55.936 56.400 0.166 0.000 0.757 64 E CB 1.589 31.378 29.700 0.149 0.000 1.147 64 E HN 0.491 nan 8.360 nan 0.000 0.414 65 I N 6.343 127.000 120.570 0.144 0.000 2.359 65 I HA 0.290 4.460 4.170 0.000 0.000 0.284 65 I C -0.707 175.483 176.117 0.123 0.000 1.018 65 I CA -0.924 60.418 61.300 0.069 0.000 1.173 65 I CB 0.220 38.252 38.000 0.052 0.000 1.326 65 I HN 0.483 nan 8.210 nan 0.000 0.462 66 Y N 4.203 124.526 120.300 0.037 0.000 2.587 66 Y HA 1.001 5.551 4.550 0.000 0.000 0.337 66 Y C 0.127 176.043 175.900 0.027 0.000 1.065 66 Y CA -1.072 57.046 58.100 0.031 0.000 1.126 66 Y CB 1.935 40.406 38.460 0.018 0.000 1.279 66 Y HN 0.650 nan 8.280 nan 0.000 0.489 67 G N 0.579 109.506 108.800 0.212 0.000 2.350 67 G HA2 0.307 4.268 3.960 0.000 0.000 0.304 67 G HA3 0.307 4.268 3.960 0.000 0.000 0.304 67 G C -3.469 171.486 174.900 0.093 0.000 1.421 67 G CA -1.084 44.078 45.100 0.103 0.000 0.934 67 G HN 0.572 nan 8.290 nan 0.000 0.632 68 P HA 0.178 nan 4.420 nan 0.000 0.280 68 P C -0.180 177.145 177.300 0.041 0.000 1.278 68 P CA 0.008 63.139 63.100 0.050 0.000 0.787 68 P CB 0.757 32.479 31.700 0.037 0.000 1.163 69 E N -0.449 119.772 120.200 0.035 0.000 2.373 69 E HA 0.120 4.470 4.350 0.000 0.000 0.267 69 E C 0.139 176.755 176.600 0.028 0.000 1.032 69 E CA 0.069 56.488 56.400 0.032 0.000 0.889 69 E CB -0.043 29.673 29.700 0.028 0.000 0.984 69 E HN 0.319 nan 8.360 nan 0.000 0.425 70 S N 1.123 116.841 115.700 0.029 0.000 3.698 70 S HA -0.164 4.306 4.470 0.000 0.000 0.338 70 S C 0.810 175.422 174.600 0.021 0.000 1.089 70 S CA 0.681 58.898 58.200 0.027 0.000 0.991 70 S CB -1.330 61.888 63.200 0.030 0.000 0.909 70 S HN 0.555 nan 8.310 nan 0.000 0.485 71 S N -0.319 115.394 115.700 0.022 0.000 2.412 71 S HA 0.439 4.909 4.470 0.000 0.000 0.223 71 S C 1.832 176.440 174.600 0.013 0.000 1.048 71 S CA 0.554 58.756 58.200 0.004 0.000 0.954 71 S CB 0.437 63.636 63.200 -0.002 0.000 0.840 71 S HN 1.475 nan 8.310 nan 0.000 0.503 72 G N 0.551 109.383 108.800 0.053 0.000 2.870 72 G HA2 -0.095 3.865 3.960 0.000 0.000 0.216 72 G HA3 -0.095 3.865 3.960 0.000 0.000 0.216 72 G C 0.661 175.641 174.900 0.135 0.000 0.973 72 G CA 0.113 45.279 45.100 0.111 0.000 0.807 72 G HN 0.255 nan 8.290 nan 0.000 0.573 73 K N 0.864 121.320 120.400 0.094 0.000 2.015 73 K HA -0.052 4.268 4.320 0.000 0.000 0.216 73 K C 2.569 179.238 176.600 0.115 0.000 1.052 73 K CA 2.462 58.804 56.287 0.091 0.000 0.937 73 K CB -0.804 31.738 32.500 0.070 0.000 0.719 73 K HN 0.287 nan 8.250 nan 0.000 0.446 74 T N 0.445 115.074 114.554 0.125 0.000 2.684 74 T HA -0.169 4.181 4.350 0.000 0.000 0.267 74 T C 1.914 176.721 174.700 0.179 0.000 1.036 74 T CA 1.962 64.156 62.100 0.157 0.000 1.148 74 T CB -0.618 68.353 68.868 0.171 0.000 0.863 74 T HN 0.311 nan 8.240 nan 0.000 0.436 75 T N 1.968 116.649 114.554 0.211 0.000 2.635 75 T HA -0.129 4.221 4.350 0.000 0.000 0.267 75 T C 2.173 176.992 174.700 0.199 0.000 1.040 75 T CA 1.377 63.616 62.100 0.230 0.000 1.156 75 T CB -0.703 68.346 68.868 0.302 0.000 0.863 75 T HN 0.153 nan 8.240 nan 0.000 0.430 76 V N 1.621 121.661 119.914 0.209 0.000 2.332 76 V HA -0.220 3.900 4.120 0.000 0.000 0.248 76 V C 2.817 178.985 176.094 0.124 0.000 1.055 76 V CA 1.833 64.233 62.300 0.167 0.000 1.038 76 V CB -1.173 30.740 31.823 0.150 0.000 0.651 76 V HN 0.566 nan 8.190 nan 0.000 0.450 77 A N -0.642 122.243 122.820 0.107 0.000 1.929 77 A HA -0.069 4.251 4.320 0.000 0.000 0.216 77 A C 2.182 179.814 177.584 0.080 0.000 1.176 77 A CA 1.397 53.482 52.037 0.079 0.000 0.628 77 A CB -0.426 18.614 19.000 0.067 0.000 0.816 77 A HN 0.508 nan 8.150 nan 0.000 0.444 78 L N -1.405 119.861 121.223 0.072 0.000 2.201 78 L HA -0.131 4.209 4.340 0.000 0.000 0.212 78 L C 2.576 179.395 176.870 -0.084 0.000 1.105 78 L CA 0.853 55.694 54.840 0.001 0.000 0.775 78 L CB -0.551 41.475 42.059 -0.053 0.000 0.913 78 L HN 0.457 nan 8.230 nan 0.000 0.440 79 H N -0.299 118.755 119.070 -0.027 0.000 2.363 79 H HA -0.015 4.541 4.556 0.000 0.000 0.301 79 H C 2.279 177.579 175.328 -0.047 0.000 1.074 79 H CA 1.368 57.378 56.048 -0.063 0.000 1.354 79 H CB 0.048 29.752 29.762 -0.096 0.000 1.397 79 H HN 0.309 nan 8.280 nan 0.000 0.516 80 A N 0.664 123.541 122.820 0.095 0.000 1.978 80 A HA -0.131 4.189 4.320 0.000 0.000 0.220 80 A C 2.808 180.410 177.584 0.031 0.000 1.170 80 A CA 1.640 53.703 52.037 0.044 0.000 0.636 80 A CB -0.800 18.220 19.000 0.033 0.000 0.810 80 A HN 0.209 nan 8.150 nan 0.000 0.448 81 V N -0.314 119.619 119.914 0.032 0.000 2.270 81 V HA -0.213 3.907 4.120 0.000 0.000 0.245 81 V C 3.073 179.171 176.094 0.008 0.000 1.043 81 V CA 1.848 64.163 62.300 0.026 0.000 1.014 81 V CB -1.362 30.489 31.823 0.047 0.000 0.645 81 V HN 0.616 nan 8.190 nan 0.000 0.447 82 A N 0.685 123.499 122.820 -0.009 0.000 1.903 82 A HA -0.306 4.014 4.320 0.000 0.000 0.219 82 A C 2.032 179.614 177.584 -0.002 0.000 1.191 82 A CA 2.538 54.564 52.037 -0.018 0.000 0.638 82 A CB -0.836 18.144 19.000 -0.034 0.000 0.823 82 A HN 0.620 nan 8.150 nan 0.000 0.451 83 N N 0.343 119.050 118.700 0.011 0.000 2.058 83 N HA -0.076 4.664 4.740 0.000 0.000 0.191 83 N C 1.920 177.429 175.510 -0.001 0.000 1.037 83 N CA 1.755 54.806 53.050 0.003 0.000 0.848 83 N CB -0.790 37.697 38.487 0.001 0.000 1.021 83 N HN 0.470 nan 8.380 nan 0.000 0.422 84 A N 1.296 124.118 122.820 0.003 0.000 1.903 84 A HA -0.275 4.045 4.320 0.000 0.000 0.219 84 A C 2.131 179.715 177.584 -0.001 0.000 1.191 84 A CA 1.867 53.905 52.037 0.002 0.000 0.638 84 A CB -0.804 18.200 19.000 0.006 0.000 0.823 84 A HN 0.429 nan 8.150 nan 0.000 0.451 85 Q N -0.951 118.848 119.800 -0.002 0.000 2.046 85 Q HA -0.055 4.285 4.340 0.000 0.000 0.200 85 Q C 2.393 178.389 176.000 -0.008 0.000 0.975 85 Q CA 1.243 57.043 55.803 -0.005 0.000 0.836 85 Q CB -0.421 28.312 28.738 -0.008 0.000 0.896 85 Q HN 0.685 nan 8.270 nan 0.000 0.428 86 A N 1.137 123.951 122.820 -0.009 0.000 2.076 86 A HA -0.064 4.256 4.320 0.000 0.000 0.220 86 A C 1.845 179.423 177.584 -0.010 0.000 1.160 86 A CA 1.432 53.462 52.037 -0.011 0.000 0.653 86 A CB -0.372 18.620 19.000 -0.012 0.000 0.801 86 A HN 0.335 nan 8.150 nan 0.000 0.455 87 A N -1.191 121.624 122.820 -0.008 0.000 2.684 87 A HA 0.476 4.796 4.320 0.000 0.000 0.288 87 A C 1.411 178.992 177.584 -0.005 0.000 1.337 87 A CA 0.647 52.680 52.037 -0.007 0.000 0.946 87 A CB -1.324 17.672 19.000 -0.006 0.000 1.093 87 A HN 1.799 nan 8.150 nan 0.000 0.543 88 G N -0.894 107.902 108.800 -0.006 0.000 2.249 88 G HA2 -0.049 3.911 3.960 0.000 0.000 0.273 88 G HA3 -0.049 3.911 3.960 0.000 0.000 0.273 88 G C 0.581 175.479 174.900 -0.003 0.000 1.036 88 G CA 0.425 45.522 45.100 -0.005 0.000 0.824 88 G HN 1.419 nan 8.290 nan 0.000 0.504 89 G N -1.849 106.949 108.800 -0.003 0.000 2.441 89 G HA2 0.719 4.679 3.960 0.000 0.000 0.334 89 G HA3 0.719 4.679 3.960 0.000 0.000 0.334 89 G C -0.331 174.569 174.900 0.000 0.000 1.161 89 G CA -0.014 45.086 45.100 -0.001 0.000 0.935 89 G HN 1.295 nan 8.290 nan 0.000 0.488 90 V N 0.621 120.536 119.914 0.002 0.000 2.435 90 V HA 0.807 4.927 4.120 0.000 0.000 0.290 90 V C 0.107 176.206 176.094 0.009 0.000 1.030 90 V CA -0.380 61.923 62.300 0.004 0.000 0.881 90 V CB 0.944 32.769 31.823 0.003 0.000 0.983 90 V HN 1.205 nan 8.190 nan 0.000 0.445 91 A N 5.713 128.542 122.820 0.015 0.000 2.350 91 A HA 0.995 5.315 4.320 0.000 0.000 0.324 91 A C -0.114 177.496 177.584 0.043 0.000 1.118 91 A CA -0.152 51.901 52.037 0.027 0.000 0.783 91 A CB 1.678 20.701 19.000 0.038 0.000 1.236 91 A HN 1.892 nan 8.150 nan 0.000 0.457 92 A N 0.760 123.606 122.820 0.044 0.000 2.356 92 A HA 0.827 5.147 4.320 0.000 0.000 0.323 92 A C -1.345 176.308 177.584 0.114 0.000 1.119 92 A CA -0.400 51.674 52.037 0.062 0.000 0.790 92 A CB 0.897 19.908 19.000 0.019 0.000 1.273 92 A HN 1.424 nan 8.150 nan 0.000 0.452 93 F N 2.012 121.940 119.950 -0.037 0.000 2.716 93 F HA 0.534 5.061 4.527 0.000 0.000 0.354 93 F C -1.263 174.516 175.800 -0.035 0.000 1.168 93 F CA -0.867 57.109 58.000 -0.040 0.000 1.045 93 F CB 1.106 40.091 39.000 -0.024 0.000 1.311 93 F HN 0.326 nan 8.300 nan 0.000 0.477 94 I N 4.863 125.376 120.570 -0.095 0.000 2.294 94 I HA 0.132 4.302 4.170 0.000 0.000 0.295 94 I C -0.258 175.852 176.117 -0.012 0.000 1.098 94 I CA 0.006 61.285 61.300 -0.034 0.000 1.277 94 I CB 0.283 38.207 38.000 -0.127 0.000 1.434 94 I HN 0.426 nan 8.210 nan 0.000 0.498 95 D N 5.343 125.887 120.400 0.239 0.000 2.274 95 D HA 0.583 5.223 4.640 0.000 0.000 0.239 95 D C 0.359 176.779 176.300 0.200 0.000 1.104 95 D CA -0.329 53.859 54.000 0.313 0.000 0.840 95 D CB 1.300 42.374 40.800 0.455 0.000 1.100 95 D HN 0.551 nan 8.370 nan 0.000 0.477 96 A N 3.814 126.685 122.820 0.086 0.000 2.571 96 A HA 0.195 4.516 4.320 0.000 0.000 0.274 96 A C 0.881 178.332 177.584 -0.221 0.000 1.196 96 A CA -0.298 51.725 52.037 -0.023 0.000 0.957 96 A CB 0.244 19.233 19.000 -0.018 0.000 1.150 96 A HN 0.623 nan 8.150 nan 0.000 0.539 97 E N -0.755 119.341 120.200 -0.173 0.000 2.508 97 E HA 0.099 4.449 4.350 0.000 0.000 0.217 97 E C -0.709 175.793 176.600 -0.164 0.000 0.896 97 E CA -0.057 56.215 56.400 -0.213 0.000 1.118 97 E CB -0.025 29.657 29.700 -0.031 0.000 1.133 97 E HN 0.801 nan 8.360 nan 0.000 0.526 98 H N -0.238 118.875 119.070 0.070 0.000 2.756 98 H HA -0.179 4.377 4.556 0.000 0.000 0.315 98 H C 0.625 175.972 175.328 0.030 0.000 1.210 98 H CA 0.038 56.112 56.048 0.043 0.000 1.150 98 H CB -1.300 28.478 29.762 0.027 0.000 1.463 98 H HN 0.270 nan 8.280 nan 0.000 0.427 99 A N 0.330 123.233 122.820 0.138 0.000 2.419 99 A HA 0.237 4.558 4.320 0.000 0.000 0.233 99 A C 0.780 178.390 177.584 0.043 0.000 1.217 99 A CA -0.315 51.769 52.037 0.078 0.000 0.944 99 A CB 0.599 19.641 19.000 0.070 0.000 1.025 99 A HN 0.227 nan 8.150 nan 0.000 0.524 100 L N 1.550 122.783 121.223 0.018 0.000 2.559 100 L HA 0.181 4.521 4.340 0.000 0.000 0.274 100 L C -0.541 176.285 176.870 -0.073 0.000 1.205 100 L CA 0.474 55.258 54.840 -0.094 0.000 0.907 100 L CB 0.202 42.048 42.059 -0.355 0.000 1.153 100 L HN 0.222 nan 8.230 nan 0.000 0.490 101 D N 6.743 127.120 120.400 -0.039 0.000 2.461 101 D HA 0.328 4.969 4.640 0.000 0.000 0.240 101 D C -2.034 174.269 176.300 0.004 0.000 1.094 101 D CA -1.949 52.045 54.000 -0.009 0.000 0.868 101 D CB 1.867 42.673 40.800 0.011 0.000 1.062 101 D HN 0.341 nan 8.370 nan 0.000 0.530 102 P HA -0.081 nan 4.420 nan 0.000 0.216 102 P C 0.517 177.810 177.300 -0.011 0.000 1.150 102 P CA 0.913 63.986 63.100 -0.046 0.000 0.837 102 P CB 0.513 32.177 31.700 -0.060 0.000 0.786 103 D N -1.873 118.537 120.400 0.016 0.000 2.104 103 D HA -0.221 4.419 4.640 0.000 0.000 0.194 103 D C 1.815 178.155 176.300 0.067 0.000 0.994 103 D CA 1.128 55.146 54.000 0.031 0.000 0.830 103 D CB -1.010 39.813 40.800 0.038 0.000 0.959 103 D HN 0.172 nan 8.370 nan 0.000 0.452 104 Y N 1.345 121.621 120.300 -0.040 0.000 2.145 104 Y HA -0.168 4.382 4.550 0.000 0.000 0.286 104 Y C 2.251 178.111 175.900 -0.066 0.000 1.145 104 Y CA 1.481 59.558 58.100 -0.038 0.000 1.148 104 Y CB -0.639 37.805 38.460 -0.026 0.000 0.981 104 Y HN -0.037 nan 8.280 nan 0.000 0.507 105 A N 0.252 123.059 122.820 -0.021 0.000 1.986 105 A HA -0.252 4.069 4.320 0.000 0.000 0.220 105 A C 2.248 179.730 177.584 -0.170 0.000 1.171 105 A CA 2.137 54.088 52.037 -0.142 0.000 0.640 105 A CB -0.605 18.339 19.000 -0.092 0.000 0.811 105 A HN 0.553 nan 8.150 nan 0.000 0.451 106 K N -0.423 119.911 120.400 -0.110 0.000 2.062 106 K HA -0.071 4.249 4.320 0.000 0.000 0.205 106 K C 1.905 178.436 176.600 -0.115 0.000 1.051 106 K CA 1.440 57.671 56.287 -0.093 0.000 0.941 106 K CB -0.143 32.325 32.500 -0.054 0.000 0.719 106 K HN 0.422 nan 8.250 nan 0.000 0.440 107 K N 0.756 121.079 120.400 -0.130 0.000 2.360 107 K HA -0.054 4.266 4.320 0.000 0.000 0.201 107 K C 1.759 178.244 176.600 -0.192 0.000 1.046 107 K CA 0.735 56.945 56.287 -0.128 0.000 0.945 107 K CB 0.052 32.498 32.500 -0.091 0.000 0.750 107 K HN 0.138 nan 8.250 nan 0.000 0.464 108 L N -0.851 120.188 121.223 -0.307 0.000 2.375 108 L HA 0.083 4.423 4.340 0.000 0.000 0.215 108 L C 1.082 177.834 176.870 -0.197 0.000 1.108 108 L CA 0.583 55.208 54.840 -0.359 0.000 0.830 108 L CB 0.066 41.729 42.059 -0.659 0.000 0.959 108 L HN 0.433 nan 8.230 nan 0.000 0.457 109 G N 0.385 109.095 108.800 -0.151 0.000 2.151 109 G HA2 -0.174 3.786 3.960 0.000 0.000 0.156 109 G HA3 -0.174 3.786 3.960 0.000 0.000 0.156 109 G C -0.171 174.679 174.900 -0.083 0.000 1.017 109 G CA -0.424 44.623 45.100 -0.088 0.000 0.686 109 G HN 0.015 nan 8.290 nan 0.000 0.503 110 V N 1.277 121.128 119.914 -0.104 0.000 2.465 110 V HA 0.376 4.496 4.120 0.000 0.000 0.279 110 V C 0.395 176.453 176.094 -0.060 0.000 1.045 110 V CA -0.625 61.627 62.300 -0.079 0.000 0.938 110 V CB 1.830 33.597 31.823 -0.094 0.000 0.986 110 V HN 0.367 nan 8.190 nan 0.000 0.467 111 D N 3.924 124.299 120.400 -0.043 0.000 2.435 111 D HA 0.031 4.671 4.640 0.000 0.000 0.230 111 D C 1.409 177.687 176.300 -0.038 0.000 1.215 111 D CA 0.291 54.270 54.000 -0.036 0.000 0.947 111 D CB 1.325 42.110 40.800 -0.026 0.000 1.048 111 D HN 0.792 nan 8.370 nan 0.000 0.512 112 T N 1.026 115.551 114.554 -0.047 0.000 2.674 112 T HA -0.213 4.137 4.350 0.000 0.000 0.265 112 T C 1.287 175.962 174.700 -0.042 0.000 1.039 112 T CA 1.206 63.273 62.100 -0.054 0.000 1.150 112 T CB -0.230 68.601 68.868 -0.062 0.000 0.864 112 T HN 0.214 nan 8.240 nan 0.000 0.427 113 D N 1.609 121.988 120.400 -0.034 0.000 2.172 113 D HA -0.090 4.550 4.640 0.000 0.000 0.196 113 D C 2.191 178.478 176.300 -0.022 0.000 0.999 113 D CA 1.681 55.665 54.000 -0.027 0.000 0.856 113 D CB -0.388 40.398 40.800 -0.023 0.000 0.934 113 D HN 0.423 nan 8.370 nan 0.000 0.453 114 S N -0.615 115.073 115.700 -0.020 0.000 2.528 114 S HA 0.107 4.577 4.470 0.000 0.000 0.219 114 S C 0.824 175.419 174.600 -0.009 0.000 0.985 114 S CA -0.312 57.880 58.200 -0.013 0.000 0.914 114 S CB 0.140 63.333 63.200 -0.011 0.000 0.776 114 S HN 0.250 nan 8.310 nan 0.000 0.526 115 L N 3.257 124.471 121.223 -0.015 0.000 2.597 115 L HA 0.144 4.484 4.340 0.000 0.000 0.271 115 L C -0.642 176.230 176.870 0.003 0.000 1.157 115 L CA 0.103 54.940 54.840 -0.006 0.000 0.928 115 L CB 0.190 42.231 42.059 -0.031 0.000 1.216 115 L HN 0.237 nan 8.230 nan 0.000 0.481 116 L N 6.179 127.416 121.223 0.024 0.000 2.369 116 L HA 0.205 4.545 4.340 0.000 0.000 0.279 116 L C 0.018 176.926 176.870 0.062 0.000 1.108 116 L CA 0.085 54.944 54.840 0.030 0.000 0.852 116 L CB 1.289 43.365 42.059 0.029 0.000 1.169 116 L HN 0.407 nan 8.230 nan 0.000 0.452 117 V N 3.764 123.707 119.914 0.047 0.000 2.815 117 V HA 0.774 4.894 4.120 0.000 0.000 0.314 117 V C -0.485 175.651 176.094 0.070 0.000 1.064 117 V CA -0.136 62.214 62.300 0.083 0.000 0.952 117 V CB 2.397 34.225 31.823 0.009 0.000 1.020 117 V HN 0.770 nan 8.190 nan 0.000 0.439 118 S N 4.096 119.858 115.700 0.105 0.000 2.541 118 S HA 0.608 5.078 4.470 0.000 0.000 0.271 118 S C -1.491 173.167 174.600 0.098 0.000 1.133 118 S CA -0.646 57.597 58.200 0.072 0.000 0.876 118 S CB 2.035 65.266 63.200 0.052 0.000 1.105 118 S HN 0.831 nan 8.310 nan 0.000 0.470 119 Q N 3.792 123.637 119.800 0.075 0.000 2.616 119 Q HA 0.367 4.707 4.340 0.000 0.000 0.250 119 Q C -2.440 173.613 176.000 0.088 0.000 0.991 119 Q CA -1.711 54.158 55.803 0.111 0.000 0.707 119 Q CB 1.604 30.390 28.738 0.079 0.000 1.247 119 Q HN 0.571 nan 8.270 nan 0.000 0.491 120 P HA 0.051 nan 4.420 nan 0.000 0.273 120 P C -0.355 176.985 177.300 0.067 0.000 1.250 120 P CA -0.090 63.044 63.100 0.056 0.000 0.793 120 P CB 1.432 33.156 31.700 0.040 0.000 1.011 121 D N -0.985 119.443 120.400 0.047 0.000 2.201 121 D HA -0.006 4.634 4.640 0.000 0.000 0.209 121 D C 1.079 177.402 176.300 0.038 0.000 0.961 121 D CA 1.338 55.366 54.000 0.046 0.000 0.861 121 D CB 0.047 40.866 40.800 0.032 0.000 0.997 121 D HN 0.560 nan 8.370 nan 0.000 0.486 122 T N -3.499 111.071 114.554 0.028 0.000 2.858 122 T HA 0.533 4.883 4.350 0.000 0.000 0.285 122 T C 1.333 176.043 174.700 0.017 0.000 1.052 122 T CA -0.327 61.785 62.100 0.020 0.000 1.009 122 T CB 1.720 70.596 68.868 0.013 0.000 1.241 122 T HN -0.072 nan 8.240 nan 0.000 0.542 123 G N 0.091 108.899 108.800 0.012 0.000 2.404 123 G HA2 -0.086 3.874 3.960 0.000 0.000 0.215 123 G HA3 -0.086 3.874 3.960 0.000 0.000 0.215 123 G C 1.103 176.011 174.900 0.013 0.000 1.174 123 G CA 0.813 45.921 45.100 0.014 0.000 0.780 123 G HN 0.782 nan 8.290 nan 0.000 0.537 124 E N 0.180 120.384 120.200 0.006 0.000 2.023 124 E HA -0.164 4.186 4.350 0.000 0.000 0.196 124 E C 2.441 179.046 176.600 0.007 0.000 1.003 124 E CA 1.388 57.790 56.400 0.003 0.000 0.809 124 E CB -0.401 29.298 29.700 -0.002 0.000 0.755 124 E HN 0.577 nan 8.360 nan 0.000 0.449 125 Q N 0.088 119.893 119.800 0.009 0.000 2.096 125 Q HA -0.305 4.035 4.340 0.000 0.000 0.208 125 Q C 2.108 178.113 176.000 0.010 0.000 0.993 125 Q CA 1.928 57.737 55.803 0.010 0.000 0.862 125 Q CB -0.268 28.479 28.738 0.014 0.000 0.915 125 Q HN 0.315 nan 8.270 nan 0.000 0.416 126 A N 0.840 123.668 122.820 0.012 0.000 1.859 126 A HA -0.244 4.076 4.320 0.000 0.000 0.218 126 A C 2.080 179.663 177.584 -0.002 0.000 1.209 126 A CA 1.924 53.964 52.037 0.005 0.000 0.639 126 A CB -1.143 17.861 19.000 0.006 0.000 0.835 126 A HN 0.482 nan 8.150 nan 0.000 0.450 127 L N -0.891 120.340 121.223 0.013 0.000 2.042 127 L HA -0.237 4.103 4.340 0.000 0.000 0.210 127 L C 2.636 179.512 176.870 0.010 0.000 1.076 127 L CA 1.803 56.658 54.840 0.024 0.000 0.749 127 L CB -0.776 41.310 42.059 0.044 0.000 0.893 127 L HN 0.509 nan 8.230 nan 0.000 0.432 128 E N 0.209 120.412 120.200 0.006 0.000 2.110 128 E HA -0.195 4.155 4.350 0.000 0.000 0.193 128 E C 2.305 178.905 176.600 0.001 0.000 0.988 128 E CA 1.100 57.502 56.400 0.003 0.000 0.804 128 E CB -0.036 29.665 29.700 0.003 0.000 0.745 128 E HN 0.533 nan 8.360 nan 0.000 0.458 129 I N 0.760 121.330 120.570 -0.000 0.000 2.353 129 I HA -0.191 3.979 4.170 0.000 0.000 0.248 129 I C 2.512 178.623 176.117 -0.009 0.000 1.119 129 I CA 0.583 61.881 61.300 -0.002 0.000 1.417 129 I CB -0.205 37.795 38.000 0.001 0.000 1.078 129 I HN 0.057 nan 8.210 nan 0.000 0.421 130 A N 0.401 123.210 122.820 -0.018 0.000 1.877 130 A HA -0.292 4.028 4.320 0.000 0.000 0.216 130 A C 2.162 179.736 177.584 -0.016 0.000 1.186 130 A CA 2.112 54.129 52.037 -0.034 0.000 0.620 130 A CB -0.731 18.235 19.000 -0.057 0.000 0.822 130 A HN 0.479 nan 8.150 nan 0.000 0.443 131 D N -0.582 119.816 120.400 -0.004 0.000 2.092 131 D HA -0.187 4.453 4.640 0.000 0.000 0.193 131 D C 2.042 178.342 176.300 -0.000 0.000 0.994 131 D CA 1.751 55.752 54.000 0.002 0.000 0.828 131 D CB -0.204 40.598 40.800 0.003 0.000 0.963 131 D HN 0.459 nan 8.370 nan 0.000 0.450 132 M N 0.213 119.812 119.600 -0.001 0.000 2.073 132 M HA -0.191 4.289 4.480 0.000 0.000 0.258 132 M C 2.566 178.865 176.300 -0.001 0.000 1.070 132 M CA 1.207 56.507 55.300 -0.000 0.000 1.103 132 M CB -0.223 32.377 32.600 0.000 0.000 1.321 132 M HN 0.107 nan 8.290 nan 0.000 0.405 133 L N -0.231 120.990 121.223 -0.004 0.000 2.127 133 L HA -0.247 4.093 4.340 0.000 0.000 0.211 133 L C 2.286 179.154 176.870 -0.003 0.000 1.089 133 L CA 1.274 56.112 54.840 -0.004 0.000 0.757 133 L CB -0.662 41.393 42.059 -0.008 0.000 0.899 133 L HN 0.393 nan 8.230 nan 0.000 0.434 134 I N -0.400 120.167 120.570 -0.004 0.000 2.163 134 I HA -0.274 3.897 4.170 0.000 0.000 0.240 134 I C 2.537 178.656 176.117 0.004 0.000 1.081 134 I CA 1.206 62.506 61.300 -0.000 0.000 1.353 134 I CB -0.322 37.680 38.000 0.003 0.000 1.054 134 I HN 0.196 nan 8.210 nan 0.000 0.407 135 R N 0.743 121.245 120.500 0.004 0.000 2.293 135 R HA -0.117 4.223 4.340 0.000 0.000 0.219 135 R C 2.282 178.585 176.300 0.004 0.000 1.091 135 R CA 1.374 57.477 56.100 0.005 0.000 1.004 135 R CB -0.388 29.914 30.300 0.005 0.000 0.865 135 R HN 0.472 nan 8.270 nan 0.000 0.469 136 S N -0.349 115.352 115.700 0.003 0.000 2.515 136 S HA -0.004 4.466 4.470 0.000 0.000 0.231 136 S C 1.567 176.169 174.600 0.003 0.000 0.987 136 S CA 0.556 58.758 58.200 0.003 0.000 0.936 136 S CB 0.095 63.296 63.200 0.002 0.000 0.766 136 S HN 0.479 nan 8.310 nan 0.000 0.528 137 G N 0.581 109.383 108.800 0.004 0.000 2.187 137 G HA2 -0.231 3.729 3.960 0.000 0.000 0.261 137 G HA3 -0.231 3.729 3.960 0.000 0.000 0.261 137 G C 0.730 175.632 174.900 0.003 0.000 1.000 137 G CA 0.282 45.384 45.100 0.004 0.000 0.718 137 G HN 1.317 nan 8.290 nan 0.000 0.519 138 A N -1.227 121.595 122.820 0.003 0.000 2.167 138 A HA 0.649 4.969 4.320 0.000 0.000 0.208 138 A C 1.056 178.641 177.584 0.002 0.000 1.198 138 A CA 0.318 52.357 52.037 0.002 0.000 0.863 138 A CB 0.315 19.316 19.000 0.002 0.000 0.904 138 A HN 0.461 nan 8.150 nan 0.000 0.484 139 L N 1.155 122.379 121.223 0.002 0.000 2.349 139 L HA 0.239 4.579 4.340 0.000 0.000 0.275 139 L C 0.165 177.035 176.870 0.001 0.000 1.115 139 L CA 0.377 55.218 54.840 0.001 0.000 0.820 139 L CB 0.962 43.019 42.059 -0.003 0.000 1.135 139 L HN 0.313 nan 8.230 nan 0.000 0.445 140 D N 2.849 123.250 120.400 0.002 0.000 2.269 140 D HA 0.186 4.826 4.640 0.000 0.000 0.220 140 D C 0.347 176.647 176.300 0.001 0.000 0.962 140 D CA 0.871 54.873 54.000 0.002 0.000 0.884 140 D CB 1.422 42.224 40.800 0.003 0.000 1.023 140 D HN 0.362 nan 8.370 nan 0.000 0.484 141 I N 0.549 121.118 120.570 -0.002 0.000 2.722 141 I HA 0.295 4.465 4.170 0.000 0.000 0.295 141 I C -1.883 174.220 176.117 -0.023 0.000 1.161 141 I CA -0.768 60.526 61.300 -0.009 0.000 1.032 141 I CB 2.796 40.795 38.000 -0.003 0.000 1.244 141 I HN -0.346 nan 8.210 nan 0.000 0.421 142 V N 8.183 128.064 119.914 -0.055 0.000 2.525 142 V HA 0.543 4.663 4.120 0.000 0.000 0.299 142 V C -1.559 174.421 176.094 -0.190 0.000 1.034 142 V CA -0.414 61.827 62.300 -0.098 0.000 0.863 142 V CB 1.957 33.721 31.823 -0.098 0.000 0.999 142 V HN 0.520 nan 8.190 nan 0.000 0.423 143 V N 8.414 128.178 119.914 -0.250 0.000 2.398 143 V HA 0.647 4.768 4.120 0.000 0.000 0.286 143 V C -0.401 175.315 176.094 -0.631 0.000 1.026 143 V CA -0.337 61.723 62.300 -0.400 0.000 0.868 143 V CB 1.624 33.242 31.823 -0.341 0.000 0.982 143 V HN 0.813 nan 8.190 nan 0.000 0.443 144 I N 6.487 126.680 120.570 -0.629 0.000 2.328 144 I HA 0.375 4.545 4.170 0.000 0.000 0.287 144 I C -0.051 175.801 176.117 -0.442 0.000 1.012 144 I CA -0.149 60.799 61.300 -0.587 0.000 1.195 144 I CB 1.323 38.881 38.000 -0.737 0.000 1.350 144 I HN 0.551 nan 8.210 nan 0.000 0.464 145 D N 5.699 125.849 120.400 -0.417 0.000 2.325 145 D HA 0.196 4.836 4.640 0.000 0.000 0.251 145 D C -0.400 175.859 176.300 -0.067 0.000 1.196 145 D CA 0.635 54.515 54.000 -0.200 0.000 0.866 145 D CB 0.791 41.548 40.800 -0.071 0.000 1.101 145 D HN 0.539 nan 8.370 nan 0.000 0.476 146 S N 1.751 117.441 115.700 -0.017 0.000 2.935 146 S HA -0.124 4.346 4.470 0.000 0.000 0.851 146 S C 1.111 175.744 174.600 0.055 0.000 0.902 146 S CA -0.097 58.119 58.200 0.027 0.000 1.428 146 S CB -0.454 62.754 63.200 0.014 0.000 1.024 146 S HN 0.368 nan 8.310 nan 0.000 0.334 147 V N 3.235 123.208 119.914 0.099 0.000 2.649 147 V HA -0.071 4.049 4.120 0.000 0.000 0.248 147 V C 2.331 178.462 176.094 0.061 0.000 1.054 147 V CA 2.037 64.410 62.300 0.123 0.000 1.073 147 V CB -0.572 31.321 31.823 0.116 0.000 0.699 147 V HN 1.079 nan 8.190 nan 0.000 0.463 148 A N -0.186 122.660 122.820 0.043 0.000 2.209 148 A HA 0.235 4.555 4.320 0.000 0.000 0.212 148 A C 2.129 179.721 177.584 0.013 0.000 1.158 148 A CA 1.358 53.409 52.037 0.024 0.000 0.742 148 A CB -0.288 18.725 19.000 0.022 0.000 0.790 148 A HN 0.523 nan 8.150 nan 0.000 0.472 149 A N -1.144 121.682 122.820 0.011 0.000 2.220 149 A HA 0.408 4.728 4.320 0.000 0.000 0.211 149 A C 0.625 178.208 177.584 -0.002 0.000 1.176 149 A CA -0.015 52.017 52.037 -0.008 0.000 0.834 149 A CB -0.074 18.908 19.000 -0.030 0.000 0.868 149 A HN 0.274 nan 8.150 nan 0.000 0.488 150 L N 1.998 123.230 121.223 0.016 0.000 2.544 150 L HA 0.086 4.426 4.340 0.000 0.000 0.240 150 L C 0.665 177.541 176.870 0.011 0.000 1.421 150 L CA -0.091 54.761 54.840 0.020 0.000 1.206 150 L CB -1.176 40.909 42.059 0.043 0.000 1.463 150 L HN 0.308 nan 8.230 nan 0.000 0.437 151 V N 0.053 119.970 119.914 0.005 0.000 2.655 151 V HA 0.318 4.438 4.120 0.000 0.000 0.300 151 V C -2.011 174.083 176.094 -0.001 0.000 1.044 151 V CA -1.517 60.784 62.300 0.001 0.000 1.095 151 V CB 0.029 31.853 31.823 0.002 0.000 0.952 151 V HN 0.318 nan 8.190 nan 0.000 0.485 152 P HA 0.209 nan 4.420 nan 0.000 0.271 152 P C 0.647 177.940 177.300 -0.012 0.000 1.233 152 P CA -0.300 62.788 63.100 -0.019 0.000 0.789 152 P CB 0.513 32.188 31.700 -0.042 0.000 0.951 153 R N 1.718 122.211 120.500 -0.012 0.000 2.070 153 R HA -0.178 4.162 4.340 0.000 0.000 0.232 153 R C 2.028 178.328 176.300 0.000 0.000 1.138 153 R CA 2.057 58.156 56.100 -0.003 0.000 0.936 153 R CB -1.173 29.126 30.300 -0.002 0.000 0.839 153 R HN 0.512 nan 8.270 nan 0.000 0.429 154 A N 1.158 123.974 122.820 -0.006 0.000 1.915 154 A HA -0.323 3.997 4.320 0.000 0.000 0.220 154 A C 2.075 179.669 177.584 0.018 0.000 1.198 154 A CA 2.168 54.211 52.037 0.009 0.000 0.647 154 A CB -0.926 18.075 19.000 0.001 0.000 0.825 154 A HN 0.691 nan 8.150 nan 0.000 0.456 155 E N -1.211 118.994 120.200 0.008 0.000 2.153 155 E HA -0.165 4.185 4.350 0.000 0.000 0.194 155 E C 1.554 178.164 176.600 0.016 0.000 0.988 155 E CA 0.979 57.389 56.400 0.016 0.000 0.811 155 E CB -0.101 29.604 29.700 0.008 0.000 0.746 155 E HN 0.421 nan 8.360 nan 0.000 0.466 156 L N 0.951 122.182 121.223 0.013 0.000 2.492 156 L HA 0.020 4.360 4.340 0.000 0.000 0.223 156 L C 1.149 178.028 176.870 0.016 0.000 1.132 156 L CA 1.323 56.171 54.840 0.014 0.000 0.850 156 L CB 0.099 42.166 42.059 0.013 0.000 0.966 156 L HN 0.062 nan 8.230 nan 0.000 0.454 157 E N -1.474 118.736 120.200 0.017 0.000 2.481 157 E HA 0.240 4.590 4.350 0.000 0.000 0.198 157 E C 1.331 177.943 176.600 0.020 0.000 1.027 157 E CA 0.478 56.889 56.400 0.018 0.000 0.900 157 E CB 0.244 29.955 29.700 0.018 0.000 0.993 157 E HN 0.375 nan 8.360 nan 0.000 0.482 158 G N 1.166 109.978 108.800 0.021 0.000 2.189 158 G HA2 -0.425 3.536 3.960 0.000 0.000 0.267 158 G HA3 -0.425 3.536 3.960 0.000 0.000 0.267 158 G C 0.682 175.598 174.900 0.026 0.000 0.975 158 G CA 0.691 45.804 45.100 0.022 0.000 0.644 158 G HN 0.476 nan 8.290 nan 0.000 0.537 159 E N 0.142 120.362 120.200 0.032 0.000 2.296 159 E HA 0.596 4.946 4.350 0.000 0.000 0.196 159 E C 1.199 177.836 176.600 0.063 0.000 1.143 159 E CA 0.855 57.279 56.400 0.040 0.000 1.145 159 E CB -0.731 28.994 29.700 0.041 0.000 1.215 159 E HN 1.010 nan 8.360 nan 0.000 0.447 165 V N 0.959 121.063 119.914 0.316 0.000 2.487 165 V HA 0.555 4.675 4.120 0.000 0.000 0.298 165 V C 0.393 176.541 176.094 0.090 0.000 1.028 165 V CA 0.655 63.043 62.300 0.146 0.000 0.860 165 V CB 1.043 32.927 31.823 0.102 0.000 0.991 165 V HN 1.139 nan 8.190 nan 0.000 0.427 166 G N 6.233 115.058 108.800 0.041 0.000 2.334 166 G HA2 -0.228 3.732 3.960 0.000 0.000 0.279 166 G HA3 -0.228 3.732 3.960 0.000 0.000 0.279 166 G C 0.291 175.174 174.900 -0.029 0.000 0.918 166 G CA 0.677 45.782 45.100 0.008 0.000 1.314 166 G HN 0.893 nan 8.290 nan 0.000 0.463 167 L N -0.046 121.141 121.223 -0.060 0.000 2.179 167 L HA 0.061 4.401 4.340 0.000 0.000 0.208 167 L C 2.871 179.700 176.870 -0.069 0.000 1.096 167 L CA 2.086 56.856 54.840 -0.118 0.000 0.779 167 L CB -0.556 41.409 42.059 -0.157 0.000 0.922 167 L HN 0.634 nan 8.230 nan 0.000 0.443 168 Q N -1.216 118.561 119.800 -0.039 0.000 2.079 168 Q HA -0.149 4.191 4.340 0.000 0.000 0.200 168 Q C 2.285 178.271 176.000 -0.022 0.000 0.974 168 Q CA 1.439 57.228 55.803 -0.024 0.000 0.840 168 Q CB -0.177 28.555 28.738 -0.011 0.000 0.898 168 Q HN 0.545 nan 8.270 nan 0.000 0.430 169 A N 1.567 124.376 122.820 -0.017 0.000 1.873 169 A HA -0.278 4.042 4.320 0.000 0.000 0.218 169 A C 2.056 179.632 177.584 -0.013 0.000 1.193 169 A CA 1.891 53.923 52.037 -0.008 0.000 0.629 169 A CB -0.655 18.345 19.000 -0.000 0.000 0.826 169 A HN 0.257 nan 8.150 nan 0.000 0.447 170 R N -0.901 119.585 120.500 -0.024 0.000 2.081 170 R HA -0.142 4.198 4.340 0.000 0.000 0.235 170 R C 2.112 178.393 176.300 -0.032 0.000 1.131 170 R CA 1.639 57.723 56.100 -0.027 0.000 0.960 170 R CB -0.457 29.818 30.300 -0.042 0.000 0.856 170 R HN 0.470 nan 8.270 nan 0.000 0.436 171 L N 0.589 121.788 121.223 -0.039 0.000 1.971 171 L HA -0.232 4.108 4.340 0.000 0.000 0.215 171 L C 2.119 178.965 176.870 -0.039 0.000 1.072 171 L CA 1.968 56.786 54.840 -0.036 0.000 0.758 171 L CB -0.501 41.539 42.059 -0.032 0.000 0.889 171 L HN 0.243 nan 8.230 nan 0.000 0.433 172 M N -0.842 118.734 119.600 -0.041 0.000 2.080 172 M HA -0.186 4.294 4.480 0.000 0.000 0.260 172 M C 2.396 178.628 176.300 -0.112 0.000 1.068 172 M CA 1.927 57.184 55.300 -0.072 0.000 1.109 172 M CB -1.326 31.231 32.600 -0.072 0.000 1.342 172 M HN 0.375 nan 8.290 nan 0.000 0.405 173 S N 0.586 116.251 115.700 -0.057 0.000 2.359 173 S HA -0.212 4.258 4.470 0.000 0.000 0.223 173 S C 1.860 176.412 174.600 -0.081 0.000 1.039 173 S CA 1.380 59.563 58.200 -0.027 0.000 1.042 173 S CB -0.448 62.775 63.200 0.038 0.000 0.915 173 S HN 0.526 nan 8.310 nan 0.000 0.439 174 Q N 0.923 120.691 119.800 -0.054 0.000 2.061 174 Q HA -0.106 4.235 4.340 0.000 0.000 0.204 174 Q C 2.586 178.532 176.000 -0.090 0.000 0.984 174 Q CA 1.395 57.168 55.803 -0.050 0.000 0.846 174 Q CB -0.486 28.234 28.738 -0.031 0.000 0.902 174 Q HN 0.584 nan 8.270 nan 0.000 0.421 175 A N 1.648 124.408 122.820 -0.099 0.000 1.849 175 A HA -0.208 4.112 4.320 0.000 0.000 0.217 175 A C 2.156 179.630 177.584 -0.183 0.000 1.202 175 A CA 1.450 53.428 52.037 -0.098 0.000 0.629 175 A CB -1.045 17.920 19.000 -0.058 0.000 0.834 175 A HN 0.317 nan 8.150 nan 0.000 0.447 176 L N -0.963 120.050 121.223 -0.350 0.000 2.129 176 L HA -0.240 4.100 4.340 0.000 0.000 0.212 176 L C 2.838 179.295 176.870 -0.689 0.000 1.087 176 L CA 1.680 56.135 54.840 -0.641 0.000 0.757 176 L CB -0.486 40.876 42.059 -1.162 0.000 0.896 176 L HN 0.517 nan 8.230 nan 0.000 0.434 177 R N 0.681 120.891 120.500 -0.484 0.000 2.080 177 R HA -0.209 4.131 4.340 0.000 0.000 0.236 177 R C 2.264 178.534 176.300 -0.049 0.000 1.137 177 R CA 1.787 57.815 56.100 -0.120 0.000 0.943 177 R CB -0.034 30.268 30.300 0.004 0.000 0.846 177 R HN 0.350 nan 8.270 nan 0.000 0.431 178 K N -0.075 120.286 120.400 -0.065 0.000 2.031 178 K HA -0.105 4.215 4.320 0.000 0.000 0.205 178 K C 2.194 178.781 176.600 -0.021 0.000 1.049 178 K CA 1.421 57.693 56.287 -0.026 0.000 0.939 178 K CB -0.181 32.305 32.500 -0.023 0.000 0.717 178 K HN 0.219 nan 8.250 nan 0.000 0.438 179 M N 1.134 120.707 119.600 -0.045 0.000 2.213 179 M HA -0.183 4.297 4.480 0.000 0.000 0.263 179 M C 1.758 178.063 176.300 0.009 0.000 1.062 179 M CA 1.514 56.807 55.300 -0.011 0.000 1.105 179 M CB -0.172 32.431 32.600 0.005 0.000 1.385 179 M HN 0.129 nan 8.290 nan 0.000 0.417 180 T N 0.034 114.587 114.554 -0.003 0.000 2.595 180 T HA -0.146 4.204 4.350 0.000 0.000 0.264 180 T C 1.585 176.322 174.700 0.062 0.000 1.058 180 T CA 1.749 63.887 62.100 0.064 0.000 1.166 180 T CB -1.035 67.924 68.868 0.152 0.000 0.863 180 T HN 0.660 nan 8.240 nan 0.000 0.415 181 G N 1.212 110.045 108.800 0.055 0.000 2.459 181 G HA2 -0.128 3.832 3.960 0.000 0.000 0.217 181 G HA3 -0.128 3.832 3.960 0.000 0.000 0.217 181 G C 1.868 176.788 174.900 0.033 0.000 1.183 181 G CA 1.119 46.246 45.100 0.045 0.000 0.776 181 G HN 0.608 nan 8.290 nan 0.000 0.552 182 A N 0.181 123.016 122.820 0.026 0.000 2.032 182 A HA 0.026 4.346 4.320 0.000 0.000 0.221 182 A C 2.448 180.046 177.584 0.023 0.000 1.165 182 A CA 1.463 53.512 52.037 0.020 0.000 0.645 182 A CB -0.333 18.675 19.000 0.015 0.000 0.807 182 A HN 0.399 nan 8.150 nan 0.000 0.453 183 L N -1.077 120.164 121.223 0.031 0.000 2.023 183 L HA -0.152 4.188 4.340 0.000 0.000 0.205 183 L C 3.127 180.016 176.870 0.032 0.000 1.073 183 L CA 1.287 56.147 54.840 0.034 0.000 0.745 183 L CB -0.929 41.159 42.059 0.049 0.000 0.900 183 L HN 0.625 nan 8.230 nan 0.000 0.435 184 N N 0.320 119.042 118.700 0.036 0.000 2.104 184 N HA -0.244 4.496 4.740 0.000 0.000 0.190 184 N C 1.567 177.092 175.510 0.024 0.000 1.024 184 N CA 2.003 55.072 53.050 0.032 0.000 0.853 184 N CB -1.119 37.390 38.487 0.037 0.000 1.008 184 N HN 0.518 nan 8.380 nan 0.000 0.424 185 N N -0.246 118.467 118.700 0.022 0.000 2.453 185 N HA -0.105 4.635 4.740 0.000 0.000 0.183 185 N C 1.822 177.341 175.510 0.014 0.000 1.041 185 N CA 1.298 54.359 53.050 0.017 0.000 0.900 185 N CB 0.073 38.569 38.487 0.016 0.000 0.961 185 N HN 0.705 nan 8.380 nan 0.000 0.443 186 S N -1.071 114.639 115.700 0.015 0.000 2.517 186 S HA 0.266 4.736 4.470 0.000 0.000 0.228 186 S C 1.504 176.112 174.600 0.012 0.000 1.060 186 S CA 0.643 58.851 58.200 0.013 0.000 0.937 186 S CB 0.561 63.768 63.200 0.012 0.000 0.840 186 S HN 0.277 nan 8.310 nan 0.000 0.546 187 G N 0.879 109.688 108.800 0.015 0.000 2.154 187 G HA2 -0.117 3.843 3.960 0.000 0.000 0.186 187 G HA3 -0.117 3.843 3.960 0.000 0.000 0.186 187 G C -0.006 174.902 174.900 0.014 0.000 1.000 187 G CA -0.055 45.053 45.100 0.015 0.000 0.664 187 G HN 0.692 nan 8.290 nan 0.000 0.513 188 T N 1.470 116.033 114.554 0.015 0.000 2.856 188 T HA 0.569 4.919 4.350 0.000 0.000 0.292 188 T C 0.557 175.268 174.700 0.019 0.000 0.980 188 T CA 0.591 62.698 62.100 0.012 0.000 1.091 188 T CB 1.802 70.674 68.868 0.008 0.000 0.936 188 T HN 0.901 nan 8.240 nan 0.000 0.503 189 T N 0.096 114.659 114.554 0.016 0.000 2.794 189 T HA 0.675 5.025 4.350 0.000 0.000 0.280 189 T C -0.303 174.407 174.700 0.016 0.000 0.987 189 T CA -0.918 61.197 62.100 0.025 0.000 0.993 189 T CB 0.877 69.759 68.868 0.023 0.000 0.939 189 T HN 0.700 nan 8.240 nan 0.000 0.449 190 A N 5.228 128.072 122.820 0.041 0.000 2.276 190 A HA 0.730 5.050 4.320 0.000 0.000 0.316 190 A C -0.087 177.522 177.584 0.041 0.000 1.229 190 A CA -0.940 51.102 52.037 0.009 0.000 0.851 190 A CB 0.307 19.340 19.000 0.055 0.000 1.165 190 A HN 0.947 nan 8.150 nan 0.000 0.513 191 I N 2.182 122.707 120.570 -0.076 0.000 2.336 191 I HA 0.320 4.491 4.170 0.000 0.000 0.292 191 I C -1.176 174.846 176.117 -0.158 0.000 0.991 191 I CA -0.180 61.100 61.300 -0.032 0.000 1.227 191 I CB 1.230 39.200 38.000 -0.050 0.000 1.366 191 I HN 0.562 nan 8.210 nan 0.000 0.466 192 F N 6.760 126.691 119.950 -0.032 0.000 2.402 192 F HA 0.474 5.001 4.527 0.000 0.000 0.355 192 F C 0.318 176.111 175.800 -0.012 0.000 1.123 192 F CA -0.417 57.562 58.000 -0.034 0.000 1.021 192 F CB 1.114 40.107 39.000 -0.011 0.000 1.160 192 F HN 0.196 nan 8.300 nan 0.000 0.451 193 I N 3.265 123.881 120.570 0.077 0.000 2.428 193 I HA 0.176 4.346 4.170 0.000 0.000 0.289 193 I C -0.220 175.968 176.117 0.118 0.000 1.019 193 I CA -0.219 61.129 61.300 0.079 0.000 1.351 193 I CB 1.169 39.180 38.000 0.019 0.000 1.412 193 I HN 0.592 nan 8.210 nan 0.000 0.513 194 N N 5.154 123.935 118.700 0.136 0.000 2.573 194 N HA 0.146 4.887 4.740 0.000 0.000 0.262 194 N C -0.942 174.640 175.510 0.121 0.000 1.029 194 N CA -0.692 52.437 53.050 0.131 0.000 0.882 194 N CB 0.766 39.345 38.487 0.154 0.000 1.204 194 N HN 0.472 nan 8.380 nan 0.000 0.519 195 Q N 2.182 122.032 119.800 0.084 0.000 2.313 195 Q HA 0.178 4.518 4.340 0.000 0.000 0.266 195 Q C -0.443 175.597 176.000 0.066 0.000 0.989 195 Q CA -0.202 55.644 55.803 0.071 0.000 0.890 195 Q CB 1.463 30.230 28.738 0.050 0.000 1.200 195 Q HN 0.496 nan 8.270 nan 0.000 0.396 196 L N 2.806 124.072 121.223 0.072 0.000 2.334 196 L HA 0.399 4.739 4.340 0.000 0.000 0.277 196 L C 0.616 177.510 176.870 0.040 0.000 1.075 196 L CA 0.516 55.392 54.840 0.060 0.000 0.804 196 L CB 0.500 42.610 42.059 0.084 0.000 1.174 196 L HN 0.746 nan 8.230 nan 0.000 0.438 212 G N -0.767 108.029 108.800 -0.006 0.000 3.707 212 G HA2 0.475 4.435 3.960 0.000 0.000 0.286 212 G HA3 0.475 4.435 3.960 0.000 0.000 0.286 212 G C 1.163 176.055 174.900 -0.014 0.000 1.112 212 G CA 0.308 45.404 45.100 -0.008 0.000 0.861 212 G HN 1.230 nan 8.290 nan 0.000 0.534 213 G N 1.045 109.831 108.800 -0.023 0.000 2.462 213 G HA2 -0.255 3.705 3.960 0.000 0.000 0.220 213 G HA3 -0.255 3.705 3.960 0.000 0.000 0.220 213 G C 1.550 176.443 174.900 -0.012 0.000 1.121 213 G CA 1.141 46.214 45.100 -0.045 0.000 0.758 213 G HN 0.526 nan 8.290 nan 0.000 0.559 214 K N 0.453 120.875 120.400 0.036 0.000 2.032 214 K HA -0.190 4.130 4.320 0.000 0.000 0.218 214 K C 2.813 179.579 176.600 0.277 0.000 1.054 214 K CA 1.770 58.140 56.287 0.139 0.000 0.941 214 K CB -0.383 32.190 32.500 0.122 0.000 0.720 214 K HN 0.245 nan 8.250 nan 0.000 0.449 215 A N 0.966 123.911 122.820 0.209 0.000 1.858 215 A HA -0.160 4.160 4.320 0.000 0.000 0.216 215 A C 2.068 179.841 177.584 0.316 0.000 1.190 215 A CA 1.493 53.719 52.037 0.315 0.000 0.617 215 A CB -0.851 18.290 19.000 0.235 0.000 0.827 215 A HN 0.407 nan 8.150 nan 0.000 0.443 216 L N 0.382 121.658 121.223 0.088 0.000 2.064 216 L HA -0.271 4.069 4.340 0.000 0.000 0.216 216 L C 2.332 179.197 176.870 -0.008 0.000 1.077 216 L CA 2.769 57.583 54.840 -0.043 0.000 0.766 216 L CB -0.637 41.307 42.059 -0.192 0.000 0.890 216 L HN 0.536 nan 8.230 nan 0.000 0.435 217 K N -1.578 118.785 120.400 -0.063 0.000 2.113 217 K HA -0.234 4.086 4.320 0.000 0.000 0.208 217 K C 1.985 178.357 176.600 -0.380 0.000 1.047 217 K CA 2.134 58.264 56.287 -0.261 0.000 0.928 217 K CB -0.268 31.976 32.500 -0.428 0.000 0.716 217 K HN 0.389 nan 8.250 nan 0.000 0.446 218 F N -1.168 118.749 119.950 -0.055 0.000 2.317 218 F HA 0.014 4.541 4.527 0.000 0.000 0.293 218 F C 1.866 177.569 175.800 -0.162 0.000 1.085 218 F CA 0.437 58.358 58.000 -0.131 0.000 1.390 218 F CB -0.399 38.476 39.000 -0.208 0.000 1.077 218 F HN -0.045 nan 8.300 nan 0.000 0.517 219 Y N 0.745 121.108 120.300 0.105 0.000 2.242 219 Y HA 0.124 4.674 4.550 0.000 0.000 0.291 219 Y C 1.804 177.704 175.900 0.000 0.000 1.137 219 Y CA 0.048 58.169 58.100 0.036 0.000 1.181 219 Y CB -0.938 37.514 38.460 -0.014 0.000 0.989 219 Y HN -0.095 nan 8.280 nan 0.000 0.527 220 A N -0.261 122.624 122.820 0.108 0.000 2.531 220 A HA 0.145 4.465 4.320 0.000 0.000 0.236 220 A C 1.274 178.875 177.584 0.029 0.000 1.062 220 A CA 0.632 52.701 52.037 0.054 0.000 0.760 220 A CB 0.106 19.117 19.000 0.018 0.000 0.995 220 A HN 0.353 nan 8.150 nan 0.000 0.501 221 S N 0.116 115.837 115.700 0.035 0.000 2.483 221 S HA 0.198 4.668 4.470 0.000 0.000 0.221 221 S C 0.314 174.910 174.600 -0.007 0.000 1.030 221 S CA 0.382 58.591 58.200 0.014 0.000 0.925 221 S CB 0.250 63.466 63.200 0.027 0.000 0.795 221 S HN 0.547 nan 8.310 nan 0.000 0.511 222 V N 2.135 122.054 119.914 0.008 0.000 2.656 222 V HA 0.530 4.650 4.120 0.000 0.000 0.307 222 V C -0.721 175.384 176.094 0.019 0.000 1.051 222 V CA -0.774 61.526 62.300 -0.002 0.000 0.893 222 V CB 1.935 33.762 31.823 0.007 0.000 0.999 222 V HN 0.143 nan 8.190 nan 0.000 0.426 223 R N 4.282 124.790 120.500 0.013 0.000 2.483 223 R HA 0.673 5.013 4.340 0.000 0.000 0.303 223 R C -1.129 175.187 176.300 0.026 0.000 0.987 223 R CA -0.490 55.655 56.100 0.075 0.000 0.881 223 R CB 2.111 32.482 30.300 0.118 0.000 1.177 223 R HN 0.647 nan 8.270 nan 0.000 0.451 224 M N 1.643 121.220 119.600 -0.038 0.000 2.268 224 M HA 0.246 4.726 4.480 0.000 0.000 0.344 224 M C -0.672 175.334 176.300 -0.490 0.000 1.106 224 M CA -0.559 54.648 55.300 -0.156 0.000 1.010 224 M CB 1.750 34.303 32.600 -0.079 0.000 1.649 224 M HN 0.308 nan 8.290 nan 0.000 0.443 225 D N 3.293 123.403 120.400 -0.483 0.000 2.412 225 D HA 0.354 4.994 4.640 0.000 0.000 0.224 225 D C -1.439 174.659 176.300 -0.336 0.000 1.093 225 D CA -0.213 53.371 54.000 -0.693 0.000 0.850 225 D CB 1.188 41.773 40.800 -0.357 0.000 1.046 225 D HN 0.264 nan 8.370 nan 0.000 0.507 226 V N 5.040 124.775 119.914 -0.299 0.000 2.347 226 V HA 0.508 4.629 4.120 0.000 0.000 0.280 226 V C 0.229 176.260 176.094 -0.106 0.000 1.021 226 V CA -0.595 61.614 62.300 -0.151 0.000 0.847 226 V CB 1.313 33.087 31.823 -0.082 0.000 0.990 226 V HN 0.383 nan 8.190 nan 0.000 0.444 227 R N 2.609 123.046 120.500 -0.105 0.000 2.725 227 R HA 0.557 4.897 4.340 0.000 0.000 0.277 227 R C -0.523 175.718 176.300 -0.097 0.000 0.987 227 R CA -0.780 55.275 56.100 -0.075 0.000 0.901 227 R CB 2.035 32.302 30.300 -0.055 0.000 1.207 227 R HN 0.711 nan 8.270 nan 0.000 0.463 228 R N 2.035 122.493 120.500 -0.070 0.000 2.265 228 R HA 0.253 4.593 4.340 0.000 0.000 0.314 228 R C 0.103 176.363 176.300 -0.067 0.000 1.053 228 R CA -0.208 55.845 56.100 -0.078 0.000 0.931 228 R CB 0.739 31.010 30.300 -0.048 0.000 1.024 228 R HN 0.487 nan 8.270 nan 0.000 0.457 229 V N 2.528 122.392 119.914 -0.084 0.000 2.284 229 V HA 0.029 4.149 4.120 0.000 0.000 0.236 229 V C 0.245 176.315 176.094 -0.041 0.000 1.044 229 V CA 1.139 63.401 62.300 -0.062 0.000 1.019 229 V CB -0.314 31.464 31.823 -0.075 0.000 0.657 229 V HN 0.763 nan 8.190 nan 0.000 0.465 230 E N -0.026 120.150 120.200 -0.041 0.000 2.308 230 E HA 0.312 4.663 4.350 0.000 0.000 0.275 230 E C -0.476 176.113 176.600 -0.018 0.000 0.890 230 E CA -0.431 55.957 56.400 -0.021 0.000 0.754 230 E CB 1.614 31.305 29.700 -0.014 0.000 1.207 230 E HN 0.402 nan 8.360 nan 0.000 0.426 231 T N 3.132 117.688 114.554 0.003 0.000 2.961 231 T HA 0.365 4.715 4.350 0.000 0.000 0.270 231 T C 0.587 175.304 174.700 0.028 0.000 0.926 231 T CA -0.762 61.351 62.100 0.022 0.000 1.112 231 T CB -1.042 67.867 68.868 0.068 0.000 0.926 231 T HN 0.364 nan 8.240 nan 0.000 0.612 232 L N 1.245 122.472 121.223 0.008 0.000 2.476 232 L HA 0.620 4.960 4.340 0.000 0.000 0.264 232 L C 0.270 177.167 176.870 0.044 0.000 1.224 232 L CA -0.326 54.524 54.840 0.016 0.000 0.821 232 L CB -0.417 41.642 42.059 -0.000 0.000 1.101 232 L HN 0.596 nan 8.230 nan 0.000 0.488 233 K N -0.508 119.917 120.400 0.041 0.000 1.998 233 K HA 0.763 5.083 4.320 0.000 0.000 0.250 233 K C -0.618 176.004 176.600 0.037 0.000 0.935 233 K CA -0.180 56.138 56.287 0.052 0.000 0.795 233 K CB 0.825 33.354 32.500 0.048 0.000 1.581 233 K HN 0.638 nan 8.250 nan 0.000 0.493 234 D N -0.338 120.082 120.400 0.033 0.000 2.996 234 D HA 0.357 4.997 4.640 0.000 0.000 0.343 234 D C 0.693 177.004 176.300 0.019 0.000 1.574 234 D CA 0.299 54.313 54.000 0.024 0.000 0.773 234 D CB 0.143 40.958 40.800 0.024 0.000 1.241 234 D HN 0.802 nan 8.370 nan 0.000 0.469 235 G N -0.566 108.246 108.800 0.018 0.000 2.225 235 G HA2 -0.166 3.794 3.960 0.000 0.000 0.254 235 G HA3 -0.166 3.794 3.960 0.000 0.000 0.254 235 G C 1.093 176.002 174.900 0.015 0.000 0.988 235 G CA 1.355 46.463 45.100 0.014 0.000 0.625 235 G HN 1.285 nan 8.290 nan 0.000 0.527 236 T N -1.198 113.368 114.554 0.020 0.000 2.923 236 T HA 0.452 4.802 4.350 0.000 0.000 0.282 236 T C 1.629 176.343 174.700 0.023 0.000 1.137 236 T CA 0.823 62.935 62.100 0.019 0.000 0.958 236 T CB 0.426 69.308 68.868 0.022 0.000 1.961 236 T HN 0.206 nan 8.240 nan 0.000 0.586 237 N N 0.037 118.750 118.700 0.022 0.000 2.085 237 N HA 0.303 5.043 4.740 0.000 0.000 0.191 237 N C -0.245 175.296 175.510 0.052 0.000 1.058 237 N CA 0.762 53.824 53.050 0.020 0.000 0.849 237 N CB -0.004 38.480 38.487 -0.006 0.000 1.038 237 N HN 0.707 nan 8.380 nan 0.000 0.434 238 A N -0.275 122.597 122.820 0.087 0.000 2.246 238 A HA 0.210 4.530 4.320 0.000 0.000 0.302 238 A C 0.214 177.988 177.584 0.318 0.000 0.999 238 A CA -0.608 51.539 52.037 0.183 0.000 0.998 238 A CB -0.260 18.884 19.000 0.239 0.000 1.183 238 A HN 0.131 nan 8.150 nan 0.000 0.351 239 V N 0.129 120.180 119.914 0.229 0.000 3.510 239 V HA 0.559 4.679 4.120 0.000 0.000 0.270 239 V C 1.051 177.252 176.094 0.178 0.000 1.201 239 V CA 1.395 63.842 62.300 0.245 0.000 1.166 239 V CB -0.883 31.008 31.823 0.113 0.000 0.825 239 V HN 2.369 nan 8.190 nan 0.000 0.484 240 G N 0.217 109.011 108.800 -0.010 0.000 2.367 240 G HA2 0.256 4.216 3.960 0.000 0.000 0.272 240 G HA3 0.256 4.216 3.960 0.000 0.000 0.272 240 G C -1.809 172.898 174.900 -0.322 0.000 1.271 240 G CA -0.282 44.463 45.100 -0.592 0.000 0.893 240 G HN 0.642 nan 8.290 nan 0.000 0.485 241 N N -0.496 118.041 118.700 -0.271 0.000 2.405 241 N HA 0.424 5.164 4.740 0.000 0.000 0.274 241 N C -0.908 174.536 175.510 -0.110 0.000 1.170 241 N CA -0.885 52.082 53.050 -0.137 0.000 0.848 241 N CB 2.867 41.284 38.487 -0.116 0.000 1.629 241 N HN 0.779 nan 8.380 nan 0.000 0.481 242 R N 0.602 121.048 120.500 -0.091 0.000 2.347 242 R HA 0.284 4.624 4.340 0.000 0.000 0.304 242 R C -0.774 175.416 176.300 -0.184 0.000 1.072 242 R CA 0.336 56.366 56.100 -0.118 0.000 0.980 242 R CB 0.521 30.769 30.300 -0.087 0.000 0.986 242 R HN 0.545 nan 8.270 nan 0.000 0.448 243 T N 4.597 118.953 114.554 -0.331 0.000 2.855 243 T HA 0.371 4.721 4.350 0.000 0.000 0.281 243 T C -0.764 173.571 174.700 -0.607 0.000 1.007 243 T CA -0.656 61.162 62.100 -0.471 0.000 1.009 243 T CB 1.097 69.610 68.868 -0.591 0.000 0.983 243 T HN 0.545 nan 8.240 nan 0.000 0.455 244 R N 2.243 122.504 120.500 -0.397 0.000 2.480 244 R HA 0.681 5.021 4.340 0.000 0.000 0.306 244 R C -1.740 174.426 176.300 -0.224 0.000 0.958 244 R CA -0.495 55.428 56.100 -0.294 0.000 0.861 244 R CB 1.027 31.228 30.300 -0.165 0.000 1.171 244 R HN 0.431 nan 8.270 nan 0.000 0.445 245 V N 4.349 124.166 119.914 -0.162 0.000 2.555 245 V HA 0.436 4.556 4.120 0.000 0.000 0.302 245 V C -0.504 175.566 176.094 -0.041 0.000 1.038 245 V CA -0.772 61.485 62.300 -0.072 0.000 0.887 245 V CB 1.854 33.704 31.823 0.046 0.000 0.991 245 V HN 0.688 nan 8.190 nan 0.000 0.434 246 K N 3.182 123.549 120.400 -0.055 0.000 2.463 246 K HA 0.569 4.889 4.320 0.000 0.000 0.255 246 K C -1.375 175.209 176.600 -0.027 0.000 0.942 246 K CA -0.548 55.728 56.287 -0.018 0.000 0.814 246 K CB 2.135 34.635 32.500 0.000 0.000 1.122 246 K HN 0.510 nan 8.250 nan 0.000 0.425 247 V N 7.369 127.276 119.914 -0.011 0.000 2.338 247 V HA 0.043 4.163 4.120 0.000 0.000 0.255 247 V C 0.954 177.008 176.094 -0.067 0.000 1.082 247 V CA -0.051 62.224 62.300 -0.040 0.000 0.951 247 V CB 0.720 32.517 31.823 -0.044 0.000 1.102 247 V HN 0.679 nan 8.190 nan 0.000 0.489 248 V N 3.556 123.449 119.914 -0.036 0.000 2.871 248 V HA 0.279 4.399 4.120 0.000 0.000 0.256 248 V C 0.814 176.757 176.094 -0.252 0.000 1.082 248 V CA 1.058 63.338 62.300 -0.032 0.000 1.105 248 V CB -0.589 31.313 31.823 0.132 0.000 0.713 248 V HN 0.759 nan 8.190 nan 0.000 0.473 249 K N 1.207 121.492 120.400 -0.192 0.000 2.581 249 K HA 0.416 4.736 4.320 0.000 0.000 0.249 249 K C -1.674 174.832 176.600 -0.156 0.000 0.966 249 K CA -0.479 55.678 56.287 -0.217 0.000 0.811 249 K CB 1.356 33.778 32.500 -0.131 0.000 1.223 249 K HN 0.273 nan 8.250 nan 0.000 0.438 250 N N 4.056 122.650 118.700 -0.177 0.000 2.594 250 N HA 0.172 4.912 4.740 0.000 0.000 0.280 250 N C -0.456 175.001 175.510 -0.087 0.000 1.156 250 N CA -0.410 52.575 53.050 -0.107 0.000 0.831 250 N CB 1.313 39.738 38.487 -0.103 0.000 1.379 250 N HN 0.547 nan 8.380 nan 0.000 0.536 251 K N 1.299 121.667 120.400 -0.053 0.000 2.487 251 K HA 0.145 4.465 4.320 0.000 0.000 0.192 251 K C 0.724 177.314 176.600 -0.018 0.000 1.027 251 K CA 0.210 56.478 56.287 -0.032 0.000 1.054 251 K CB 0.069 32.561 32.500 -0.014 0.000 0.824 251 K HN 0.494 nan 8.250 nan 0.000 0.510 252 C N 0.482 119.770 119.300 -0.020 0.000 3.019 252 C HA 0.328 4.788 4.460 0.000 0.000 0.295 252 C C 0.636 175.619 174.990 -0.011 0.000 1.256 252 C CA -0.420 58.593 59.018 -0.009 0.000 1.706 252 C CB 0.006 27.743 27.740 -0.005 0.000 2.153 252 C HN 0.308 nan 8.230 nan 0.000 0.618 253 L N -0.236 120.973 121.223 -0.023 0.000 2.671 253 L HA 0.645 4.985 4.340 0.000 0.000 0.259 253 L C -0.940 175.911 176.870 -0.032 0.000 1.021 253 L CA -0.160 54.669 54.840 -0.018 0.000 0.871 253 L CB 1.174 43.225 42.059 -0.014 0.000 1.472 253 L HN 0.039 nan 8.230 nan 0.000 0.410 254 A N 3.908 126.720 122.820 -0.015 0.000 2.561 254 A HA 0.423 4.743 4.320 0.000 0.000 0.251 254 A C -2.288 175.269 177.584 -0.045 0.000 1.062 254 A CA -0.351 51.679 52.037 -0.011 0.000 0.761 254 A CB -1.033 17.982 19.000 0.024 0.000 0.986 254 A HN 0.560 nan 8.150 nan 0.000 0.510 255 P HA 0.298 nan 4.420 nan 0.000 0.288 255 P C 0.110 177.302 177.300 -0.179 0.000 1.291 255 P CA -0.263 62.631 63.100 -0.345 0.000 0.766 255 P CB -0.015 31.194 31.700 -0.820 0.000 1.242 256 F N -5.004 114.949 119.950 0.005 0.000 3.084 256 F HA -0.237 4.290 4.527 0.000 0.000 0.286 256 F C 0.451 176.253 175.800 0.003 0.000 0.855 256 F CA 0.742 58.744 58.000 0.004 0.000 1.091 256 F CB -2.501 36.501 39.000 0.003 0.000 1.177 256 F HN 0.121 nan 8.300 nan 0.000 0.542 257 K N 0.908 121.366 120.400 0.096 0.000 2.118 257 K HA 0.554 4.874 4.320 0.000 0.000 0.267 257 K C 0.265 176.897 176.600 0.053 0.000 0.991 257 K CA -0.507 55.822 56.287 0.068 0.000 0.916 257 K CB 1.075 33.597 32.500 0.037 0.000 1.041 257 K HN 0.464 nan 8.250 nan 0.000 0.455 258 Q N 0.700 120.528 119.800 0.045 0.000 2.496 258 Q HA 0.856 5.197 4.340 0.000 0.000 0.286 258 Q C -1.568 174.450 176.000 0.031 0.000 1.103 258 Q CA -1.233 54.588 55.803 0.030 0.000 0.813 258 Q CB 2.148 30.899 28.738 0.022 0.000 1.444 258 Q HN 0.511 nan 8.270 nan 0.000 0.443 259 A N 1.305 124.140 122.820 0.026 0.000 2.589 259 A HA 0.578 4.898 4.320 0.000 0.000 0.296 259 A C -1.663 175.917 177.584 -0.007 0.000 1.062 259 A CA -0.724 51.346 52.037 0.054 0.000 0.686 259 A CB 1.997 21.074 19.000 0.128 0.000 1.282 259 A HN 0.777 nan 8.150 nan 0.000 0.404 260 E N 0.268 120.465 120.200 -0.006 0.000 2.256 260 E HA 0.766 5.116 4.350 0.000 0.000 0.267 260 E C -1.426 175.162 176.600 -0.020 0.000 0.892 260 E CA -0.504 55.807 56.400 -0.147 0.000 0.775 260 E CB 2.370 32.009 29.700 -0.102 0.000 1.207 260 E HN 0.681 nan 8.360 nan 0.000 0.420 261 F N -1.576 118.351 119.950 -0.037 0.000 2.741 261 F HA 0.447 4.974 4.527 0.000 0.000 0.311 261 F C -1.582 174.189 175.800 -0.049 0.000 1.149 261 F CA -1.464 56.507 58.000 -0.048 0.000 0.930 261 F CB 0.705 39.669 39.000 -0.059 0.000 1.312 261 F HN 0.135 nan 8.300 nan 0.000 0.450 262 D N 2.004 122.536 120.400 0.220 0.000 2.177 262 D HA 0.581 5.221 4.640 0.000 0.000 0.247 262 D C -0.580 175.815 176.300 0.159 0.000 1.063 262 D CA -0.100 53.963 54.000 0.105 0.000 0.867 262 D CB 1.995 42.816 40.800 0.035 0.000 1.168 262 D HN 0.595 nan 8.370 nan 0.000 0.445 263 I N 2.668 123.289 120.570 0.084 0.000 2.390 263 I HA 0.140 4.311 4.170 0.000 0.000 0.283 263 I C -0.671 175.417 176.117 -0.049 0.000 1.016 263 I CA -0.923 60.427 61.300 0.084 0.000 1.151 263 I CB 0.756 38.822 38.000 0.111 0.000 1.293 263 I HN 0.153 nan 8.210 nan 0.000 0.458 264 L N 6.197 127.419 121.223 -0.002 0.000 2.397 264 L HA 0.215 4.555 4.340 0.000 0.000 0.271 264 L C -0.081 176.807 176.870 0.029 0.000 1.148 264 L CA -0.268 54.558 54.840 -0.024 0.000 0.825 264 L CB -0.160 41.927 42.059 0.045 0.000 1.117 264 L HN 0.379 nan 8.230 nan 0.000 0.456 265 Y N 1.427 121.787 120.300 0.100 0.000 2.721 265 Y HA 0.228 4.778 4.550 0.000 0.000 0.329 265 Y C 1.576 177.559 175.900 0.138 0.000 1.211 265 Y CA 1.336 59.493 58.100 0.096 0.000 1.512 265 Y CB 0.042 38.531 38.460 0.047 0.000 1.249 265 Y HN 0.887 nan 8.280 nan 0.000 0.549 266 G N 2.466 111.497 108.800 0.386 0.000 2.196 266 G HA2 -0.335 3.625 3.960 0.000 0.000 0.268 266 G HA3 -0.335 3.625 3.960 0.000 0.000 0.268 266 G C 1.315 176.390 174.900 0.292 0.000 0.975 266 G CA 0.766 46.097 45.100 0.386 0.000 0.648 266 G HN 0.570 nan 8.290 nan 0.000 0.538 267 K N -0.527 120.018 120.400 0.242 0.000 2.325 267 K HA 0.452 4.772 4.320 0.000 0.000 0.203 267 K C 1.559 178.178 176.600 0.032 0.000 1.128 267 K CA 1.184 57.527 56.287 0.094 0.000 0.931 267 K CB 0.465 33.016 32.500 0.085 0.000 1.125 267 K HN 1.481 nan 8.250 nan 0.000 0.487 268 G N 1.632 110.512 108.800 0.133 0.000 2.451 268 G HA2 -0.190 3.770 3.960 0.000 0.000 0.208 268 G HA3 -0.190 3.770 3.960 0.000 0.000 0.208 268 G C -0.632 174.394 174.900 0.210 0.000 1.248 268 G CA -0.619 44.585 45.100 0.173 0.000 0.989 268 G HN 0.076 nan 8.290 nan 0.000 0.559 269 I N 1.524 122.263 120.570 0.280 0.000 2.471 269 I HA 0.344 4.514 4.170 0.000 0.000 0.286 269 I C 1.102 177.143 176.117 -0.126 0.000 1.079 269 I CA 0.269 61.519 61.300 -0.084 0.000 1.398 269 I CB 1.454 39.110 38.000 -0.574 0.000 1.403 269 I HN 0.468 nan 8.210 nan 0.000 0.530 270 S N 6.799 122.461 115.700 -0.062 0.000 2.416 270 S HA 0.126 4.596 4.470 0.000 0.000 0.302 270 S C 1.271 175.808 174.600 -0.105 0.000 1.120 270 S CA -0.494 57.670 58.200 -0.060 0.000 1.067 270 S CB 0.070 63.257 63.200 -0.021 0.000 1.057 270 S HN 0.689 nan 8.310 nan 0.000 0.518 271 R N 3.849 124.270 120.500 -0.132 0.000 2.088 271 R HA -0.162 4.178 4.340 0.000 0.000 0.232 271 R C 1.590 177.831 176.300 -0.099 0.000 1.136 271 R CA 2.462 58.479 56.100 -0.138 0.000 0.926 271 R CB -0.381 29.843 30.300 -0.127 0.000 0.837 271 R HN 0.618 nan 8.270 nan 0.000 0.429 272 E N -0.216 119.937 120.200 -0.080 0.000 2.048 272 E HA -0.172 4.178 4.350 0.000 0.000 0.202 272 E C 1.950 178.502 176.600 -0.080 0.000 1.021 272 E CA 1.706 58.062 56.400 -0.072 0.000 0.825 272 E CB -0.848 28.819 29.700 -0.055 0.000 0.756 272 E HN 0.644 nan 8.360 nan 0.000 0.454 273 G N -0.150 108.607 108.800 -0.072 0.000 2.507 273 G HA2 -0.353 3.607 3.960 0.000 0.000 0.221 273 G HA3 -0.353 3.607 3.960 0.000 0.000 0.221 273 G C 1.752 176.615 174.900 -0.062 0.000 1.119 273 G CA 1.323 46.379 45.100 -0.074 0.000 0.751 273 G HN 0.352 nan 8.290 nan 0.000 0.574 274 S N -0.620 115.049 115.700 -0.051 0.000 2.414 274 S HA 0.068 4.538 4.470 0.000 0.000 0.227 274 S C 2.257 176.829 174.600 -0.048 0.000 1.022 274 S CA 0.215 58.394 58.200 -0.034 0.000 0.958 274 S CB -0.133 63.034 63.200 -0.055 0.000 0.797 274 S HN 0.115 nan 8.310 nan 0.000 0.493 275 L N 1.674 122.856 121.223 -0.068 0.000 2.191 275 L HA 0.074 4.414 4.340 0.000 0.000 0.212 275 L C 1.978 178.803 176.870 -0.074 0.000 1.103 275 L CA 1.385 56.183 54.840 -0.071 0.000 0.769 275 L CB -1.191 40.817 42.059 -0.085 0.000 0.908 275 L HN 0.428 nan 8.230 nan 0.000 0.438 276 I N -0.878 119.633 120.570 -0.099 0.000 2.333 276 I HA -0.196 3.975 4.170 0.000 0.000 0.246 276 I C 2.044 178.121 176.117 -0.067 0.000 1.106 276 I CA 0.666 61.885 61.300 -0.135 0.000 1.411 276 I CB -0.195 37.633 38.000 -0.287 0.000 1.082 276 I HN 0.184 nan 8.210 nan 0.000 0.420 277 D N 0.929 121.303 120.400 -0.044 0.000 2.097 277 D HA -0.129 4.511 4.640 0.000 0.000 0.197 277 D C 2.238 178.553 176.300 0.025 0.000 0.984 277 D CA 1.276 55.281 54.000 0.007 0.000 0.826 277 D CB -0.126 40.682 40.800 0.012 0.000 0.973 277 D HN 0.189 nan 8.370 nan 0.000 0.460 278 M N 0.681 120.288 119.600 0.011 0.000 2.374 278 M HA -0.007 4.473 4.480 0.000 0.000 0.264 278 M C 2.234 178.551 176.300 0.028 0.000 1.067 278 M CA 0.646 55.957 55.300 0.019 0.000 1.103 278 M CB -1.134 31.470 32.600 0.006 0.000 1.402 278 M HN -0.012 nan 8.290 nan 0.000 0.444 279 G N 0.473 109.286 108.800 0.022 0.000 2.421 279 G HA2 -0.122 3.838 3.960 0.000 0.000 0.216 279 G HA3 -0.122 3.838 3.960 0.000 0.000 0.216 279 G C 1.575 176.528 174.900 0.089 0.000 1.171 279 G CA 1.472 46.599 45.100 0.045 0.000 0.775 279 G HN 0.438 nan 8.290 nan 0.000 0.543 280 V N -0.645 119.330 119.914 0.102 0.000 2.346 280 V HA 0.029 4.149 4.120 0.000 0.000 0.244 280 V C 1.882 178.026 176.094 0.083 0.000 1.037 280 V CA 2.109 64.482 62.300 0.121 0.000 1.029 280 V CB -0.923 30.997 31.823 0.161 0.000 0.663 280 V HN 0.169 nan 8.190 nan 0.000 0.454 281 D N 0.361 120.802 120.400 0.068 0.000 2.389 281 D HA -0.006 4.634 4.640 0.000 0.000 0.250 281 D C 1.462 177.789 176.300 0.046 0.000 1.136 281 D CA 0.731 54.762 54.000 0.052 0.000 0.945 281 D CB -0.051 40.776 40.800 0.044 0.000 0.890 281 D HN 0.537 nan 8.370 nan 0.000 0.525 282 Q N -2.031 117.802 119.800 0.054 0.000 1.988 282 Q HA 0.204 4.544 4.340 0.000 0.000 0.199 282 Q C 1.388 177.422 176.000 0.057 0.000 0.767 282 Q CA 0.462 56.295 55.803 0.050 0.000 0.966 282 Q CB 1.216 29.982 28.738 0.047 0.000 1.219 282 Q HN 0.225 nan 8.270 nan 0.000 0.432 283 G N 1.385 110.223 108.800 0.064 0.000 2.396 283 G HA2 -0.381 3.579 3.960 0.000 0.000 0.242 283 G HA3 -0.381 3.579 3.960 0.000 0.000 0.242 283 G C 1.095 176.047 174.900 0.087 0.000 1.069 283 G CA 0.660 45.798 45.100 0.064 0.000 0.633 283 G HN 0.327 nan 8.290 nan 0.000 0.517 284 L N 0.299 121.590 121.223 0.112 0.000 2.129 284 L HA 0.092 4.432 4.340 0.000 0.000 0.212 284 L C 1.492 178.525 176.870 0.273 0.000 1.087 284 L CA 1.134 56.084 54.840 0.184 0.000 0.757 284 L CB -0.345 41.841 42.059 0.212 0.000 0.896 284 L HN 0.351 nan 8.230 nan 0.000 0.434 285 I N -0.760 119.944 120.570 0.222 0.000 2.474 285 I HA 0.405 4.575 4.170 0.000 0.000 0.294 285 I C 0.448 176.680 176.117 0.191 0.000 1.005 285 I CA -0.444 61.010 61.300 0.258 0.000 1.113 285 I CB 1.655 39.788 38.000 0.222 0.000 1.289 285 I HN -0.045 nan 8.210 nan 0.000 0.436 286 R N 4.201 124.805 120.500 0.173 0.000 2.720 286 R HA 0.695 5.035 4.340 0.000 0.000 0.272 286 R C -0.685 175.667 176.300 0.088 0.000 0.991 286 R CA -0.898 55.266 56.100 0.106 0.000 1.010 286 R CB 1.233 31.568 30.300 0.058 0.000 1.141 286 R HN 0.705 nan 8.270 nan 0.000 0.494 287 K N 1.071 121.470 120.400 -0.002 0.000 2.626 287 K HA 0.272 4.592 4.320 0.000 0.000 0.223 287 K C -0.776 175.760 176.600 -0.106 0.000 0.992 287 K CA -0.256 55.937 56.287 -0.155 0.000 1.024 287 K CB 1.101 33.440 32.500 -0.268 0.000 1.225 287 K HN 0.576 nan 8.250 nan 0.000 0.498 288 S N 2.448 118.118 115.700 -0.051 0.000 3.227 288 S HA 0.154 4.624 4.470 0.000 0.000 0.249 288 S C 0.272 174.877 174.600 0.008 0.000 1.322 288 S CA 0.200 58.391 58.200 -0.016 0.000 1.253 288 S CB -0.118 63.076 63.200 -0.011 0.000 1.076 288 S HN 0.905 nan 8.310 nan 0.000 0.471 289 G N 0.783 109.548 108.800 -0.058 0.000 3.320 289 G HA2 0.113 4.073 3.960 0.000 0.000 0.430 289 G HA3 0.113 4.073 3.960 0.000 0.000 0.430 289 G C 0.735 175.619 174.900 -0.026 0.000 0.806 289 G CA -0.437 44.633 45.100 -0.050 0.000 0.746 289 G HN 1.403 nan 8.290 nan 0.000 0.414 290 A N 1.042 123.761 122.820 -0.169 0.000 3.925 290 A HA -0.255 4.066 4.320 0.000 0.000 0.247 290 A C 0.905 178.261 177.584 -0.380 0.000 0.630 290 A CA 2.401 54.301 52.037 -0.227 0.000 1.174 290 A CB -1.827 17.093 19.000 -0.133 0.000 1.222 290 A HN 2.043 nan 8.150 nan 0.000 0.676 291 W N -0.557 120.583 121.300 -0.267 0.000 2.335 291 W HA 0.651 5.311 4.660 0.000 0.000 0.307 291 W C -0.238 176.086 176.519 -0.324 0.000 1.117 291 W CA -0.443 56.781 57.345 -0.201 0.000 1.228 291 W CB 0.506 29.902 29.460 -0.106 0.000 1.240 291 W HN 0.203 nan 8.180 nan 0.000 0.468 292 F N 3.018 123.060 119.950 0.154 0.000 2.404 292 F HA 0.451 4.978 4.527 0.000 0.000 0.354 292 F C 0.878 176.740 175.800 0.103 0.000 1.122 292 F CA -0.692 57.361 58.000 0.088 0.000 1.080 292 F CB 1.072 40.078 39.000 0.009 0.000 1.131 292 F HN 0.118 nan 8.300 nan 0.000 0.471 293 T N 0.479 115.180 114.554 0.244 0.000 2.924 293 T HA 0.636 4.986 4.350 0.000 0.000 0.291 293 T C -1.683 173.144 174.700 0.213 0.000 1.045 293 T CA -0.842 61.360 62.100 0.170 0.000 1.015 293 T CB 2.059 70.983 68.868 0.093 0.000 1.103 293 T HN 0.449 nan 8.240 nan 0.000 0.496 294 Y N 0.255 120.568 120.300 0.021 0.000 2.362 294 Y HA 0.413 4.963 4.550 0.000 0.000 0.326 294 Y C 0.165 176.076 175.900 0.019 0.000 1.083 294 Y CA -0.778 57.337 58.100 0.025 0.000 1.073 294 Y CB 1.281 39.755 38.460 0.022 0.000 1.211 294 Y HN 1.078 nan 8.280 nan 0.000 0.433 295 E N 4.521 124.362 120.200 -0.598 0.000 2.328 295 E HA -0.299 4.051 4.350 0.000 0.000 0.233 295 E C 1.072 177.542 176.600 -0.216 0.000 1.219 295 E CA 1.360 57.461 56.400 -0.499 0.000 0.717 295 E CB -1.141 28.103 29.700 -0.760 0.000 1.210 295 E HN 1.323 nan 8.360 nan 0.000 0.381 296 G N -0.458 108.267 108.800 -0.125 0.000 2.358 296 G HA2 -0.323 3.637 3.960 0.000 0.000 0.224 296 G HA3 -0.323 3.637 3.960 0.000 0.000 0.224 296 G C 0.122 175.001 174.900 -0.035 0.000 1.073 296 G CA 0.340 45.398 45.100 -0.069 0.000 0.635 296 G HN 0.364 nan 8.290 nan 0.000 0.509 297 E N 1.426 121.621 120.200 -0.007 0.000 2.242 297 E HA 0.506 4.856 4.350 0.000 0.000 0.275 297 E C 0.454 177.071 176.600 0.029 0.000 1.002 297 E CA -0.445 55.969 56.400 0.025 0.000 0.841 297 E CB 0.718 30.459 29.700 0.068 0.000 1.109 297 E HN 0.622 nan 8.360 nan 0.000 0.394 298 Q N 2.346 122.156 119.800 0.016 0.000 2.267 298 Q HA 0.161 4.501 4.340 0.000 0.000 0.255 298 Q C -0.171 175.733 176.000 -0.160 0.000 0.923 298 Q CA -0.474 55.354 55.803 0.042 0.000 0.925 298 Q CB 1.000 29.833 28.738 0.159 0.000 1.195 298 Q HN 0.408 nan 8.270 nan 0.000 0.417 299 L N 2.234 123.315 121.223 -0.237 0.000 2.162 299 L HA 0.369 4.710 4.340 0.000 0.000 0.205 299 L C 0.981 177.565 176.870 -0.476 0.000 1.086 299 L CA 1.692 56.071 54.840 -0.769 0.000 0.778 299 L CB -0.430 41.395 42.059 -0.391 0.000 0.928 299 L HN 1.013 nan 8.230 nan 0.000 0.446 300 G N -1.553 107.215 108.800 -0.054 0.000 2.321 300 G HA2 0.210 4.170 3.960 0.000 0.000 0.298 300 G HA3 0.210 4.170 3.960 0.000 0.000 0.298 300 G C -1.653 173.173 174.900 -0.124 0.000 1.385 300 G CA -0.736 44.345 45.100 -0.031 0.000 0.856 300 G HN -0.112 nan 8.290 nan 0.000 0.584 301 Q N 0.079 119.620 119.800 -0.430 0.000 2.347 301 Q HA 0.543 4.883 4.340 0.000 0.000 0.262 301 Q C 0.206 176.055 176.000 -0.252 0.000 0.980 301 Q CA 0.357 55.731 55.803 -0.714 0.000 0.867 301 Q CB 1.033 29.001 28.738 -1.282 0.000 1.242 301 Q HN 2.435 nan 8.270 nan 0.000 0.453 302 G N 3.253 112.041 108.800 -0.019 0.000 3.019 302 G HA2 -0.229 3.731 3.960 0.000 0.000 0.686 302 G HA3 -0.229 3.731 3.960 0.000 0.000 0.686 302 G C 0.059 175.086 174.900 0.213 0.000 1.056 302 G CA -0.038 45.137 45.100 0.125 0.000 0.774 302 G HN 0.797 nan 8.290 nan 0.000 0.583 303 K N 0.664 121.217 120.400 0.255 0.000 2.127 303 K HA -0.233 4.087 4.320 0.000 0.000 0.208 303 K C 2.116 178.638 176.600 -0.129 0.000 1.047 303 K CA 2.366 58.557 56.287 -0.160 0.000 0.927 303 K CB -0.055 32.381 32.500 -0.107 0.000 0.716 303 K HN 0.487 nan 8.250 nan 0.000 0.450 304 E N 0.658 120.836 120.200 -0.038 0.000 2.150 304 E HA -0.116 4.234 4.350 0.000 0.000 0.193 304 E C 1.306 177.895 176.600 -0.018 0.000 0.985 304 E CA 1.491 57.874 56.400 -0.028 0.000 0.814 304 E CB -0.059 29.637 29.700 -0.007 0.000 0.752 304 E HN 0.427 nan 8.360 nan 0.000 0.466 305 N N -0.771 117.921 118.700 -0.014 0.000 2.135 305 N HA -0.078 4.662 4.740 0.000 0.000 0.186 305 N C 1.713 177.251 175.510 0.047 0.000 1.027 305 N CA 0.804 53.862 53.050 0.013 0.000 0.849 305 N CB -0.120 38.357 38.487 -0.017 0.000 1.002 305 N HN 0.193 nan 8.380 nan 0.000 0.425 306 A N 1.699 124.508 122.820 -0.020 0.000 1.940 306 A HA -0.213 4.107 4.320 0.000 0.000 0.219 306 A C 2.068 179.657 177.584 0.009 0.000 1.176 306 A CA 1.426 53.434 52.037 -0.048 0.000 0.631 306 A CB -0.562 18.255 19.000 -0.305 0.000 0.814 306 A HN 0.268 nan 8.150 nan 0.000 0.446 307 R N -0.271 120.197 120.500 -0.053 0.000 2.070 307 R HA -0.157 4.183 4.340 0.000 0.000 0.232 307 R C 2.240 178.550 176.300 0.017 0.000 1.138 307 R CA 2.237 58.316 56.100 -0.035 0.000 0.936 307 R CB -1.067 29.201 30.300 -0.054 0.000 0.839 307 R HN 0.537 nan 8.270 nan 0.000 0.429 308 N N 0.412 119.129 118.700 0.028 0.000 2.205 308 N HA -0.234 4.506 4.740 0.000 0.000 0.186 308 N C 1.708 177.246 175.510 0.048 0.000 1.015 308 N CA 1.587 54.655 53.050 0.029 0.000 0.862 308 N CB -0.783 37.723 38.487 0.033 0.000 0.986 308 N HN 0.429 nan 8.380 nan 0.000 0.429 309 F N 0.711 120.642 119.950 -0.032 0.000 2.051 309 F HA 0.051 4.578 4.527 -0.000 0.000 0.296 309 F C 2.227 178.010 175.800 -0.028 0.000 1.122 309 F CA 1.330 59.320 58.000 -0.017 0.000 1.201 309 F CB -0.254 38.744 39.000 -0.003 0.000 0.978 309 F HN 0.199 nan 8.300 nan 0.000 0.472 310 L N -0.357 120.974 121.223 0.180 0.000 2.127 310 L HA -0.199 4.141 4.340 0.000 0.000 0.211 310 L C 2.516 179.335 176.870 -0.085 0.000 1.089 310 L CA 1.000 55.866 54.840 0.044 0.000 0.757 310 L CB -0.755 41.347 42.059 0.072 0.000 0.899 310 L HN 0.190 nan 8.230 nan 0.000 0.434 311 V N -0.271 119.601 119.914 -0.070 0.000 2.626 311 V HA -0.236 3.884 4.120 0.000 0.000 0.252 311 V C 2.217 178.245 176.094 -0.109 0.000 1.067 311 V CA 1.775 64.029 62.300 -0.075 0.000 1.081 311 V CB -0.050 31.743 31.823 -0.049 0.000 0.686 311 V HN 0.492 nan 8.190 nan 0.000 0.468 312 E N 0.056 120.155 120.200 -0.168 0.000 2.033 312 E HA -0.025 4.325 4.350 0.000 0.000 0.189 312 E C 0.604 177.069 176.600 -0.225 0.000 0.979 312 E CA 0.693 56.979 56.400 -0.190 0.000 0.802 312 E CB -0.105 29.459 29.700 -0.227 0.000 0.763 312 E HN 0.539 nan 8.360 nan 0.000 0.449 313 N N 1.511 119.994 118.700 -0.360 0.000 3.124 313 N HA 0.130 4.870 4.740 0.000 0.000 0.284 313 N C 0.361 175.770 175.510 -0.168 0.000 1.209 313 N CA 0.044 52.913 53.050 -0.302 0.000 1.149 313 N CB 1.138 39.325 38.487 -0.499 0.000 1.434 313 N HN 0.120 nan 8.380 nan 0.000 0.529 314 A N 2.193 124.943 122.820 -0.116 0.000 1.884 314 A HA -0.292 4.028 4.320 0.000 0.000 0.219 314 A C 1.954 179.505 177.584 -0.054 0.000 1.197 314 A CA 2.008 54.000 52.037 -0.076 0.000 0.637 314 A CB -0.392 18.571 19.000 -0.060 0.000 0.827 314 A HN 0.659 nan 8.150 nan 0.000 0.450 315 D N 0.056 120.429 120.400 -0.045 0.000 2.230 315 D HA -0.233 4.407 4.640 0.000 0.000 0.189 315 D C 1.936 178.233 176.300 -0.005 0.000 1.006 315 D CA 2.266 56.255 54.000 -0.018 0.000 0.853 315 D CB -1.297 39.499 40.800 -0.007 0.000 0.959 315 D HN 0.438 nan 8.370 nan 0.000 0.449 316 V N 1.352 121.271 119.914 0.008 0.000 2.490 316 V HA -0.122 3.998 4.120 0.000 0.000 0.250 316 V C 2.712 178.784 176.094 -0.037 0.000 1.061 316 V CA 2.407 64.724 62.300 0.028 0.000 1.064 316 V CB -0.791 31.108 31.823 0.126 0.000 0.670 316 V HN 0.428 nan 8.190 nan 0.000 0.461 317 A N -0.265 122.531 122.820 -0.039 0.000 1.940 317 A HA -0.270 4.050 4.320 0.000 0.000 0.219 317 A C 1.801 179.346 177.584 -0.066 0.000 1.176 317 A CA 2.323 54.324 52.037 -0.061 0.000 0.631 317 A CB -0.762 18.204 19.000 -0.056 0.000 0.814 317 A HN 0.667 nan 8.150 nan 0.000 0.446 318 D N -1.227 119.146 120.400 -0.046 0.000 2.277 318 D HA -0.031 4.609 4.640 0.000 0.000 0.208 318 D C 1.884 178.168 176.300 -0.026 0.000 0.962 318 D CA 0.973 54.952 54.000 -0.036 0.000 0.865 318 D CB -0.053 40.732 40.800 -0.025 0.000 0.939 318 D HN 0.699 nan 8.370 nan 0.000 0.510 319 E N 0.515 120.702 120.200 -0.022 0.000 2.072 319 E HA -0.147 4.203 4.350 0.000 0.000 0.191 319 E C 1.875 178.467 176.600 -0.013 0.000 0.985 319 E CA 0.784 57.190 56.400 0.011 0.000 0.801 319 E CB 0.025 29.761 29.700 0.059 0.000 0.750 319 E HN 0.278 nan 8.360 nan 0.000 0.452 320 I N 0.795 121.294 120.570 -0.119 0.000 2.394 320 I HA -0.203 3.967 4.170 0.000 0.000 0.251 320 I C 2.585 178.663 176.117 -0.066 0.000 1.136 320 I CA 1.082 62.288 61.300 -0.157 0.000 1.425 320 I CB -0.333 37.483 38.000 -0.307 0.000 1.079 320 I HN 0.244 nan 8.210 nan 0.000 0.425 321 E N 1.770 121.935 120.200 -0.059 0.000 2.072 321 E HA -0.229 4.121 4.350 0.000 0.000 0.191 321 E C 2.131 178.720 176.600 -0.018 0.000 0.985 321 E CA 1.273 57.649 56.400 -0.040 0.000 0.801 321 E CB 0.150 29.823 29.700 -0.045 0.000 0.750 321 E HN 0.384 nan 8.360 nan 0.000 0.452 322 K N 0.562 120.957 120.400 -0.008 0.000 2.032 322 K HA -0.142 4.178 4.320 0.000 0.000 0.209 322 K C 2.198 178.809 176.600 0.018 0.000 1.048 322 K CA 1.504 57.794 56.287 0.006 0.000 0.927 322 K CB -0.110 32.398 32.500 0.014 0.000 0.712 322 K HN 0.027 nan 8.250 nan 0.000 0.441 323 K N 0.642 121.062 120.400 0.033 0.000 2.281 323 K HA -0.125 4.195 4.320 0.000 0.000 0.203 323 K C 1.998 178.621 176.600 0.039 0.000 1.046 323 K CA 1.098 57.416 56.287 0.051 0.000 0.938 323 K CB -0.134 32.423 32.500 0.095 0.000 0.737 323 K HN 0.246 nan 8.250 nan 0.000 0.458 324 I N 0.542 121.126 120.570 0.024 0.000 2.494 324 I HA -0.180 3.990 4.170 0.000 0.000 0.250 324 I C 2.015 178.140 176.117 0.013 0.000 1.112 324 I CA 0.799 62.110 61.300 0.019 0.000 1.438 324 I CB -0.092 37.912 38.000 0.008 0.000 1.111 324 I HN 0.033 nan 8.210 nan 0.000 0.431 325 K N 0.726 121.130 120.400 0.006 0.000 2.097 325 K HA -0.242 4.078 4.320 0.000 0.000 0.206 325 K C 2.021 178.626 176.600 0.009 0.000 1.049 325 K CA 1.663 57.952 56.287 0.004 0.000 0.933 325 K CB -0.108 32.392 32.500 -0.001 0.000 0.717 325 K HN 0.156 nan 8.250 nan 0.000 0.442 326 E N 1.654 121.862 120.200 0.014 0.000 2.107 326 E HA -0.173 4.178 4.350 0.000 0.000 0.191 326 E C 1.800 178.411 176.600 0.018 0.000 0.982 326 E CA 1.361 57.770 56.400 0.016 0.000 0.809 326 E CB 0.060 29.771 29.700 0.019 0.000 0.756 326 E HN 0.008 nan 8.360 nan 0.000 0.459 327 K N -0.777 119.636 120.400 0.021 0.000 2.097 327 K HA -0.046 4.274 4.320 0.000 0.000 0.206 327 K C 1.270 177.882 176.600 0.019 0.000 1.049 327 K CA 1.354 57.654 56.287 0.023 0.000 0.933 327 K CB -0.002 32.516 32.500 0.029 0.000 0.717 327 K HN 0.203 nan 8.250 nan 0.000 0.442 328 L N -2.388 118.845 121.223 0.016 0.000 2.670 328 L HA 0.436 4.777 4.340 0.000 0.000 0.177 328 L C 1.040 177.916 176.870 0.011 0.000 1.181 328 L CA 0.882 55.730 54.840 0.014 0.000 0.856 328 L CB -0.003 42.064 42.059 0.013 0.000 1.205 328 L HN 0.243 nan 8.230 nan 0.000 0.506 329 G N 0.000 108.805 108.800 0.008 0.000 5.446 329 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 329 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 329 G CA 0.000 45.104 45.100 0.006 0.000 0.502 329 G HN 0.000 nan 8.290 nan 0.000 0.925