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 2r3n_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRXXXX XXXVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAX DATA SEQUENCE XXXXXXXXXX XXVVTLWYRA PEILLGXKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL 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 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.312 55.300 0.019 0.000 0.988 1 M CB 0.000 32.485 32.600 -0.191 0.000 1.302 2 E N 0.936 121.103 120.200 -0.056 0.000 2.265 2 E HA -0.127 4.227 4.350 0.008 0.000 0.196 2 E C 0.343 176.868 176.600 -0.126 0.000 0.996 2 E CA 1.403 57.758 56.400 -0.074 0.000 0.832 2 E CB -0.056 29.606 29.700 -0.063 0.000 0.756 2 E HN 0.767 nan 8.360 nan 0.000 0.491 3 N N -0.456 118.120 118.700 -0.207 0.000 2.254 3 N HA 0.140 4.884 4.740 0.008 0.000 0.190 3 N C -0.774 174.323 175.510 -0.688 0.000 1.107 3 N CA 0.211 52.991 53.050 -0.450 0.000 0.869 3 N CB 0.488 38.608 38.487 -0.612 0.000 0.983 3 N HN 0.039 nan 8.380 nan 0.000 0.487 4 F N 0.588 120.477 119.950 -0.102 0.000 2.546 4 F HA 0.361 4.893 4.527 0.008 0.000 0.320 4 F C 0.367 176.109 175.800 -0.096 0.000 1.076 4 F CA -0.982 56.961 58.000 -0.096 0.000 0.928 4 F CB 1.749 40.683 39.000 -0.111 0.000 1.189 4 F HN -0.274 nan 8.300 nan 0.000 0.465 5 Q N 3.520 123.389 119.800 0.116 0.000 2.357 5 Q HA 0.317 4.662 4.340 0.008 0.000 0.266 5 Q C -1.095 174.924 176.000 0.032 0.000 1.021 5 Q CA -0.789 55.036 55.803 0.036 0.000 0.784 5 Q CB 1.169 29.911 28.738 0.006 0.000 1.243 5 Q HN 0.605 nan 8.270 nan 0.000 0.465 6 K N 2.561 122.954 120.400 -0.011 0.000 2.451 6 K HA 0.038 4.363 4.320 0.008 0.000 0.280 6 K C 0.316 176.933 176.600 0.029 0.000 1.020 6 K CA -0.095 56.181 56.287 -0.019 0.000 1.008 6 K CB 1.204 33.616 32.500 -0.146 0.000 0.917 6 K HN 0.511 nan 8.250 nan 0.000 0.478 7 V N 2.149 122.101 119.914 0.064 0.000 2.690 7 V HA -0.021 4.104 4.120 0.008 0.000 0.240 7 V C 0.330 176.479 176.094 0.092 0.000 1.078 7 V CA 0.871 63.201 62.300 0.049 0.000 1.102 7 V CB -0.047 31.774 31.823 -0.003 0.000 0.800 7 V HN 0.968 nan 8.190 nan 0.000 0.479 8 E N -0.056 120.236 120.200 0.152 0.000 2.396 8 E HA 0.326 4.681 4.350 0.008 0.000 0.280 8 E C -1.084 175.615 176.600 0.165 0.000 1.065 8 E CA -0.886 55.609 56.400 0.158 0.000 0.831 8 E CB 1.579 31.330 29.700 0.085 0.000 1.272 8 E HN 0.095 nan 8.360 nan 0.000 0.443 9 K N 2.422 122.830 120.400 0.012 0.000 2.297 9 K HA 0.291 4.616 4.320 0.008 0.000 0.286 9 K C 0.668 177.183 176.600 -0.143 0.000 1.053 9 K CA -0.205 55.891 56.287 -0.318 0.000 0.940 9 K CB 0.525 32.798 32.500 -0.379 0.000 1.019 9 K HN 0.640 nan 8.250 nan 0.000 0.475 10 I N 0.359 120.852 120.570 -0.128 0.000 4.057 10 I HA 0.446 4.621 4.170 0.008 0.000 0.334 10 I C 0.495 176.565 176.117 -0.078 0.000 1.308 10 I CA -0.468 60.806 61.300 -0.043 0.000 1.125 10 I CB 0.686 38.716 38.000 0.050 0.000 1.034 10 I HN 0.632 nan 8.210 nan 0.000 0.401 11 G N 0.925 109.648 108.800 -0.128 0.000 2.338 11 G HA2 0.298 4.263 3.960 0.008 0.000 0.295 11 G HA3 0.298 4.263 3.960 0.008 0.000 0.295 11 G C -1.947 172.875 174.900 -0.130 0.000 1.461 11 G CA -0.662 44.369 45.100 -0.114 0.000 0.817 11 G HN 0.145 nan 8.290 nan 0.000 0.556 12 E N -0.079 120.056 120.200 -0.107 0.000 2.141 12 E HA 0.514 4.869 4.350 0.008 0.000 0.259 12 E C 0.706 177.250 176.600 -0.093 0.000 0.883 12 E CA -0.519 55.825 56.400 -0.095 0.000 0.744 12 E CB 1.530 31.180 29.700 -0.082 0.000 1.150 12 E HN 0.753 nan 8.360 nan 0.000 0.420 13 G N 1.224 109.978 108.800 -0.078 0.000 2.653 13 G HA2 0.013 3.978 3.960 0.008 0.000 0.265 13 G HA3 0.013 3.978 3.960 0.008 0.000 0.265 13 G C 0.838 175.659 174.900 -0.133 0.000 1.237 13 G CA -0.210 44.829 45.100 -0.102 0.000 0.946 13 G HN 0.485 nan 8.290 nan 0.000 0.522 14 T N -0.857 113.543 114.554 -0.257 0.000 2.978 14 T HA -0.047 4.308 4.350 0.008 0.000 0.262 14 T C 1.842 176.418 174.700 -0.206 0.000 1.063 14 T CA 1.196 63.115 62.100 -0.302 0.000 1.140 14 T CB -0.192 68.378 68.868 -0.498 0.000 0.886 14 T HN 0.434 nan 8.240 nan 0.000 0.470 15 Y N 1.712 122.012 120.300 0.000 0.000 2.397 15 Y HA 0.484 5.039 4.550 0.008 0.000 0.292 15 Y C 1.700 177.600 175.900 -0.001 0.000 1.115 15 Y CA -0.392 57.710 58.100 0.003 0.000 1.208 15 Y CB -0.326 38.143 38.460 0.016 0.000 1.046 15 Y HN 0.382 nan 8.280 nan 0.000 0.552 16 G N -1.360 107.519 108.800 0.131 0.000 2.490 16 G HA2 0.445 4.410 3.960 0.008 0.000 0.308 16 G HA3 0.445 4.410 3.960 0.008 0.000 0.308 16 G C -1.885 173.044 174.900 0.049 0.000 1.286 16 G CA -0.755 44.395 45.100 0.084 0.000 0.825 16 G HN -0.215 nan 8.290 nan 0.000 0.479 17 V N -0.066 119.884 119.914 0.059 0.000 2.644 17 V HA 0.574 4.698 4.120 0.008 0.000 0.295 17 V C 0.162 176.273 176.094 0.029 0.000 1.053 17 V CA -0.542 61.755 62.300 -0.005 0.000 0.987 17 V CB 1.455 33.256 31.823 -0.036 0.000 1.006 17 V HN 0.573 nan 8.190 nan 0.000 0.472 18 V N 4.350 124.217 119.914 -0.078 0.000 2.435 18 V HA 0.484 4.608 4.120 0.008 0.000 0.290 18 V C -0.959 175.073 176.094 -0.102 0.000 1.030 18 V CA -0.679 61.625 62.300 0.007 0.000 0.881 18 V CB 1.256 33.077 31.823 -0.004 0.000 0.983 18 V HN 0.714 nan 8.190 nan 0.000 0.445 19 Y N 2.350 122.699 120.300 0.081 0.000 2.468 19 Y HA 0.495 5.048 4.550 0.006 0.000 0.342 19 Y C 0.292 176.237 175.900 0.075 0.000 1.021 19 Y CA -0.843 57.298 58.100 0.069 0.000 1.079 19 Y CB 1.837 40.330 38.460 0.055 0.000 1.226 19 Y HN 0.529 nan 8.280 nan 0.000 0.460 20 K N 2.084 122.619 120.400 0.225 0.000 2.249 20 K HA 0.789 5.114 4.320 0.008 0.000 0.280 20 K C -1.112 175.524 176.600 0.060 0.000 1.033 20 K CA -0.187 56.167 56.287 0.113 0.000 0.946 20 K CB 0.506 33.016 32.500 0.016 0.000 1.005 20 K HN 0.796 nan 8.250 nan 0.000 0.469 21 A N 4.032 126.848 122.820 -0.007 0.000 2.566 21 A HA 0.544 4.868 4.320 0.008 0.000 0.292 21 A C -1.409 176.196 177.584 0.034 0.000 1.112 21 A CA -0.912 51.137 52.037 0.020 0.000 0.707 21 A CB 1.531 20.541 19.000 0.017 0.000 1.302 21 A HN 0.813 nan 8.150 nan 0.000 0.409 22 R N 1.100 121.653 120.500 0.088 0.000 2.445 22 R HA 0.288 4.633 4.340 0.008 0.000 0.308 22 R C -0.732 175.661 176.300 0.156 0.000 0.961 22 R CA -0.693 55.457 56.100 0.083 0.000 0.862 22 R CB 0.904 31.212 30.300 0.012 0.000 1.144 22 R HN 0.779 nan 8.270 nan 0.000 0.447 23 N N 3.651 122.427 118.700 0.127 0.000 2.400 23 N HA -0.035 4.709 4.740 0.008 0.000 0.267 23 N C 0.270 175.691 175.510 -0.149 0.000 1.208 23 N CA 0.514 53.508 53.050 -0.094 0.000 0.951 23 N CB 0.783 39.227 38.487 -0.071 0.000 1.227 23 N HN 0.589 nan 8.380 nan 0.000 0.488 24 K N 2.481 122.760 120.400 -0.201 0.000 2.366 24 K HA -0.155 4.169 4.320 0.008 0.000 0.202 24 K C 1.073 177.596 176.600 -0.128 0.000 1.045 24 K CA 1.115 57.318 56.287 -0.139 0.000 0.934 24 K CB 0.304 32.718 32.500 -0.143 0.000 0.746 24 K HN 0.549 nan 8.250 nan 0.000 0.470 25 L N -0.952 120.174 121.223 -0.162 0.000 2.428 25 L HA -0.066 4.278 4.340 0.008 0.000 0.190 25 L C 2.566 179.386 176.870 -0.084 0.000 1.255 25 L CA 0.912 55.681 54.840 -0.119 0.000 0.848 25 L CB -1.010 40.968 42.059 -0.136 0.000 1.088 25 L HN 0.143 nan 8.230 nan 0.000 0.500 26 T N -1.737 112.768 114.554 -0.082 0.000 2.822 26 T HA -0.143 4.211 4.350 0.008 0.000 0.270 26 T C 1.505 176.187 174.700 -0.030 0.000 1.064 26 T CA 1.229 63.302 62.100 -0.045 0.000 1.131 26 T CB -0.646 68.204 68.868 -0.029 0.000 0.858 26 T HN 0.705 nan 8.240 nan 0.000 0.483 27 G N 1.019 109.797 108.800 -0.035 0.000 2.176 27 G HA2 -0.291 3.674 3.960 0.008 0.000 0.253 27 G HA3 -0.291 3.674 3.960 0.008 0.000 0.253 27 G C -0.134 174.765 174.900 -0.001 0.000 0.979 27 G CA 0.292 45.380 45.100 -0.020 0.000 0.641 27 G HN 0.888 nan 8.290 nan 0.000 0.530 28 E N 0.252 120.461 120.200 0.015 0.000 2.442 28 E HA 0.337 4.692 4.350 0.008 0.000 0.262 28 E C 0.194 176.823 176.600 0.048 0.000 1.004 28 E CA -0.146 56.279 56.400 0.040 0.000 0.928 28 E CB 0.580 30.319 29.700 0.065 0.000 0.937 28 E HN 0.151 nan 8.360 nan 0.000 0.446 29 V N 5.837 125.759 119.914 0.014 0.000 2.407 29 V HA 0.324 4.448 4.120 0.008 0.000 0.278 29 V C 0.188 176.278 176.094 -0.008 0.000 1.037 29 V CA -0.280 61.977 62.300 -0.072 0.000 0.900 29 V CB 0.957 32.658 31.823 -0.203 0.000 0.983 29 V HN 0.556 nan 8.190 nan 0.000 0.459 30 V N 2.195 122.113 119.914 0.007 0.000 3.156 30 V HA 1.035 5.159 4.120 0.008 0.000 0.310 30 V C -0.271 175.919 176.094 0.159 0.000 1.234 30 V CA -1.070 61.302 62.300 0.121 0.000 1.065 30 V CB 1.947 33.822 31.823 0.086 0.000 1.088 30 V HN 0.972 nan 8.190 nan 0.000 0.451 31 A N 1.369 124.339 122.820 0.249 0.000 2.304 31 A HA 0.860 5.184 4.320 0.008 0.000 0.323 31 A C -1.058 176.649 177.584 0.205 0.000 1.195 31 A CA -0.514 51.685 52.037 0.271 0.000 0.826 31 A CB 1.091 20.257 19.000 0.277 0.000 1.184 31 A HN 1.306 nan 8.150 nan 0.000 0.496 32 L N 2.127 123.447 121.223 0.162 0.000 2.298 32 L HA 0.505 4.849 4.340 0.008 0.000 0.284 32 L C -0.035 176.996 176.870 0.267 0.000 1.013 32 L CA -0.245 54.665 54.840 0.117 0.000 0.824 32 L CB 1.291 43.326 42.059 -0.041 0.000 1.221 32 L HN 0.685 nan 8.230 nan 0.000 0.418 33 K N 4.848 125.430 120.400 0.303 0.000 2.234 33 K HA 0.315 4.639 4.320 0.008 0.000 0.277 33 K C -0.654 176.079 176.600 0.221 0.000 1.038 33 K CA -0.534 55.928 56.287 0.292 0.000 0.888 33 K CB 0.703 33.434 32.500 0.384 0.000 1.091 33 K HN 0.576 nan 8.250 nan 0.000 0.467 34 K N 6.447 126.960 120.400 0.188 0.000 2.281 34 K HA 0.217 4.541 4.320 0.008 0.000 0.272 34 K C -0.798 175.772 176.600 -0.050 0.000 1.048 34 K CA -0.705 55.574 56.287 -0.013 0.000 0.898 34 K CB 0.573 33.154 32.500 0.136 0.000 1.128 34 K HN 0.483 nan 8.250 nan 0.000 0.460 35 I N 3.881 124.359 120.570 -0.154 0.000 2.321 35 I HA 0.497 4.672 4.170 0.008 0.000 0.291 35 I C 0.654 176.698 176.117 -0.121 0.000 0.998 35 I CA 0.125 61.379 61.300 -0.077 0.000 1.227 35 I CB 0.374 38.327 38.000 -0.079 0.000 1.368 35 I HN 0.893 nan 8.210 nan 0.000 0.466 45 P HA 0.400 nan 4.420 nan 0.000 0.276 45 P C 0.826 178.104 177.300 -0.036 0.000 1.235 45 P CA -0.017 63.062 63.100 -0.036 0.000 0.772 45 P CB 1.225 32.899 31.700 -0.044 0.000 0.871 46 S N 1.231 116.926 115.700 -0.008 0.000 2.387 46 S HA -0.178 4.297 4.470 0.008 0.000 0.230 46 S C 1.889 176.480 174.600 -0.015 0.000 1.035 46 S CA 2.004 60.203 58.200 -0.001 0.000 1.014 46 S CB -0.745 62.462 63.200 0.010 0.000 0.836 46 S HN 0.808 nan 8.310 nan 0.000 0.466 47 T N 0.647 115.190 114.554 -0.018 0.000 2.746 47 T HA 0.011 4.365 4.350 0.008 0.000 0.267 47 T C 1.902 176.581 174.700 -0.036 0.000 1.039 47 T CA 1.215 63.302 62.100 -0.020 0.000 1.142 47 T CB -0.598 68.260 68.868 -0.015 0.000 0.866 47 T HN 0.333 nan 8.240 nan 0.000 0.444 48 A N 2.304 125.091 122.820 -0.055 0.000 1.883 48 A HA 0.044 4.369 4.320 0.008 0.000 0.217 48 A C 2.477 180.010 177.584 -0.085 0.000 1.186 48 A CA 1.626 53.613 52.037 -0.084 0.000 0.624 48 A CB -0.763 18.166 19.000 -0.119 0.000 0.822 48 A HN 0.550 nan 8.150 nan 0.000 0.444 49 I N -0.068 120.454 120.570 -0.080 0.000 2.163 49 I HA -0.256 3.918 4.170 0.008 0.000 0.243 49 I C 2.569 178.662 176.117 -0.040 0.000 1.085 49 I CA 1.653 62.913 61.300 -0.066 0.000 1.347 49 I CB -1.379 36.599 38.000 -0.036 0.000 1.044 49 I HN 0.410 nan 8.210 nan 0.000 0.408 50 R N 0.719 121.203 120.500 -0.028 0.000 2.075 50 R HA -0.181 4.163 4.340 0.008 0.000 0.232 50 R C 2.173 178.458 176.300 -0.024 0.000 1.126 50 R CA 1.265 57.353 56.100 -0.019 0.000 0.963 50 R CB -0.447 29.846 30.300 -0.011 0.000 0.858 50 R HN 0.305 nan 8.270 nan 0.000 0.435 51 E N 1.559 121.742 120.200 -0.029 0.000 2.058 51 E HA -0.171 4.184 4.350 0.008 0.000 0.194 51 E C 1.833 178.412 176.600 -0.035 0.000 0.997 51 E CA 1.338 57.722 56.400 -0.026 0.000 0.801 51 E CB -0.064 29.620 29.700 -0.027 0.000 0.746 51 E HN 0.102 nan 8.360 nan 0.000 0.450 52 I N 0.579 121.119 120.570 -0.050 0.000 2.202 52 I HA -0.160 4.014 4.170 0.008 0.000 0.242 52 I C 2.326 178.408 176.117 -0.058 0.000 1.091 52 I CA 1.227 62.492 61.300 -0.058 0.000 1.368 52 I CB -1.501 36.452 38.000 -0.078 0.000 1.058 52 I HN 0.052 nan 8.210 nan 0.000 0.410 53 S N 1.017 116.687 115.700 -0.050 0.000 2.402 53 S HA -0.122 4.352 4.470 0.008 0.000 0.233 53 S C 2.120 176.696 174.600 -0.040 0.000 1.030 53 S CA 1.013 59.188 58.200 -0.042 0.000 1.003 53 S CB -0.373 62.812 63.200 -0.026 0.000 0.813 53 S HN 0.387 nan 8.310 nan 0.000 0.477 54 L N 0.865 122.067 121.223 -0.036 0.000 2.083 54 L HA -0.070 4.275 4.340 0.008 0.000 0.209 54 L C 2.025 178.864 176.870 -0.052 0.000 1.083 54 L CA 1.041 55.861 54.840 -0.034 0.000 0.752 54 L CB -0.570 41.474 42.059 -0.025 0.000 0.899 54 L HN 0.332 nan 8.230 nan 0.000 0.433 55 L N -0.338 120.843 121.223 -0.069 0.000 2.353 55 L HA -0.194 4.151 4.340 0.008 0.000 0.220 55 L C 2.362 179.176 176.870 -0.094 0.000 1.133 55 L CA 0.913 55.690 54.840 -0.106 0.000 0.798 55 L CB -0.441 41.547 42.059 -0.119 0.000 0.922 55 L HN 0.259 nan 8.230 nan 0.000 0.445 56 K N 0.014 120.371 120.400 -0.071 0.000 2.362 56 K HA -0.120 4.205 4.320 0.008 0.000 0.200 56 K C 1.612 178.187 176.600 -0.042 0.000 1.046 56 K CA 0.833 57.084 56.287 -0.060 0.000 0.952 56 K CB 0.058 32.526 32.500 -0.053 0.000 0.753 56 K HN 0.467 nan 8.250 nan 0.000 0.466 57 E N 0.550 120.726 120.200 -0.039 0.000 2.250 57 E HA -0.067 4.287 4.350 0.008 0.000 0.192 57 E C 0.355 176.945 176.600 -0.017 0.000 0.986 57 E CA 0.128 56.514 56.400 -0.023 0.000 0.849 57 E CB 0.085 29.775 29.700 -0.017 0.000 0.797 57 E HN 0.053 nan 8.360 nan 0.000 0.482 58 L N 3.568 124.768 121.223 -0.039 0.000 2.400 58 L HA 0.040 4.385 4.340 0.008 0.000 0.262 58 L C -0.756 176.147 176.870 0.055 0.000 1.309 58 L CA 0.254 55.105 54.840 0.018 0.000 1.186 58 L CB -0.664 41.343 42.059 -0.088 0.000 1.375 58 L HN -0.109 nan 8.230 nan 0.000 0.433 59 N N 2.749 121.469 118.700 0.034 0.000 2.400 59 N HA 0.409 5.153 4.740 0.008 0.000 0.288 59 N C -1.048 174.261 175.510 -0.335 0.000 1.024 59 N CA -0.514 52.482 53.050 -0.090 0.000 0.894 59 N CB 1.609 40.057 38.487 -0.065 0.000 1.173 59 N HN 0.527 nan 8.380 nan 0.000 0.487 60 H N 0.560 119.367 119.070 -0.438 0.000 3.079 60 H HA 0.279 4.840 4.556 0.007 0.000 0.356 60 H C -2.179 172.981 175.328 -0.280 0.000 1.221 60 H CA -1.073 54.629 56.048 -0.576 0.000 1.185 60 H CB 2.047 31.218 29.762 -0.984 0.000 1.882 60 H HN 0.197 nan 8.280 nan 0.000 0.543 61 P HA -0.058 nan 4.420 nan 0.000 0.221 61 P C -0.222 177.071 177.300 -0.011 0.000 1.145 61 P CA 1.286 64.254 63.100 -0.219 0.000 0.795 61 P CB 0.182 31.700 31.700 -0.303 0.000 0.775 62 N N -1.165 117.692 118.700 0.262 0.000 2.273 62 N HA 0.220 4.965 4.740 0.008 0.000 0.231 62 N C -0.189 175.385 175.510 0.108 0.000 1.134 62 N CA -0.015 53.129 53.050 0.157 0.000 0.856 62 N CB 0.198 38.752 38.487 0.112 0.000 1.068 62 N HN 0.133 nan 8.380 nan 0.000 0.510 63 I N 0.739 121.381 120.570 0.119 0.000 2.466 63 I HA 0.248 4.422 4.170 0.008 0.000 0.289 63 I C -0.323 175.860 176.117 0.110 0.000 1.026 63 I CA -1.160 60.230 61.300 0.149 0.000 1.078 63 I CB 2.276 40.362 38.000 0.145 0.000 1.249 63 I HN -0.232 nan 8.210 nan 0.000 0.429 64 V N 6.504 126.498 119.914 0.133 0.000 2.493 64 V HA -0.029 4.095 4.120 0.008 0.000 0.292 64 V C 0.722 176.930 176.094 0.191 0.000 1.016 64 V CA -0.027 62.342 62.300 0.115 0.000 1.097 64 V CB 0.392 32.245 31.823 0.051 0.000 0.947 64 V HN 0.657 nan 8.190 nan 0.000 0.479 65 K N 4.453 124.943 120.400 0.150 0.000 2.412 65 K HA 0.152 4.477 4.320 0.008 0.000 0.281 65 K C -0.452 176.260 176.600 0.186 0.000 1.027 65 K CA -0.643 55.720 56.287 0.127 0.000 0.989 65 K CB 0.510 33.049 32.500 0.065 0.000 0.935 65 K HN 0.512 nan 8.250 nan 0.000 0.475 66 L N 7.137 128.405 121.223 0.075 0.000 2.268 66 L HA 0.141 4.485 4.340 0.008 0.000 0.289 66 L C 0.477 177.266 176.870 -0.135 0.000 1.064 66 L CA 0.275 55.022 54.840 -0.156 0.000 0.824 66 L CB 0.479 42.421 42.059 -0.194 0.000 1.202 66 L HN 0.809 nan 8.230 nan 0.000 0.433 67 L N 2.906 124.047 121.223 -0.136 0.000 2.068 67 L HA 0.172 4.517 4.340 0.008 0.000 0.204 67 L C 0.288 177.118 176.870 -0.068 0.000 1.076 67 L CA 0.747 55.552 54.840 -0.059 0.000 0.753 67 L CB -0.162 41.894 42.059 -0.005 0.000 0.910 67 L HN 0.606 nan 8.230 nan 0.000 0.439 68 D N -1.792 118.539 120.400 -0.114 0.000 2.599 68 D HA 0.414 5.058 4.640 0.008 0.000 0.252 68 D C -1.364 174.875 176.300 -0.102 0.000 1.232 68 D CA -0.247 53.712 54.000 -0.067 0.000 0.819 68 D CB 3.629 44.440 40.800 0.018 0.000 1.401 68 D HN -0.342 nan 8.370 nan 0.000 0.429 69 V N 1.550 121.436 119.914 -0.046 0.000 2.540 69 V HA 0.535 4.660 4.120 0.008 0.000 0.302 69 V C -0.131 175.991 176.094 0.048 0.000 1.035 69 V CA -0.622 61.660 62.300 -0.029 0.000 0.873 69 V CB 1.767 33.566 31.823 -0.040 0.000 0.992 69 V HN 0.376 nan 8.190 nan 0.000 0.428 70 I N 4.338 124.971 120.570 0.105 0.000 2.411 70 I HA 0.396 4.571 4.170 0.008 0.000 0.284 70 I C -0.885 175.384 176.117 0.254 0.000 1.012 70 I CA -0.480 60.926 61.300 0.177 0.000 1.119 70 I CB 1.379 39.499 38.000 0.199 0.000 1.261 70 I HN 0.624 nan 8.210 nan 0.000 0.448 71 H N 5.717 124.838 119.070 0.085 0.000 2.595 71 H HA 0.586 5.146 4.556 0.007 0.000 0.313 71 H C -1.031 174.341 175.328 0.073 0.000 1.023 71 H CA -0.730 55.355 56.048 0.062 0.000 1.218 71 H CB 0.909 30.685 29.762 0.022 0.000 1.403 71 H HN 0.629 nan 8.280 nan 0.000 0.477 72 T N 1.567 116.252 114.554 0.217 0.000 2.952 72 T HA 0.295 4.650 4.350 0.008 0.000 0.305 72 T C -0.039 174.703 174.700 0.070 0.000 1.064 72 T CA -1.020 61.121 62.100 0.069 0.000 1.008 72 T CB 1.413 70.355 68.868 0.124 0.000 1.078 72 T HN 0.630 nan 8.240 nan 0.000 0.459 73 E N 2.005 122.196 120.200 -0.016 0.000 2.539 73 E HA -0.300 4.055 4.350 0.008 0.000 0.253 73 E C -0.008 176.617 176.600 0.042 0.000 1.145 73 E CA 0.496 56.901 56.400 0.008 0.000 0.738 73 E CB -1.336 28.390 29.700 0.043 0.000 1.308 73 E HN 0.838 nan 8.360 nan 0.000 0.409 74 N N -2.244 116.483 118.700 0.045 0.000 2.909 74 N HA -0.163 4.582 4.740 0.008 0.000 0.242 74 N C -0.126 175.530 175.510 0.243 0.000 0.975 74 N CA 1.345 54.556 53.050 0.269 0.000 0.921 74 N CB -0.574 37.993 38.487 0.133 0.000 1.112 74 N HN 0.180 nan 8.380 nan 0.000 0.581 75 K N 0.868 121.377 120.400 0.182 0.000 2.143 75 K HA 0.474 4.798 4.320 0.008 0.000 0.272 75 K C -0.352 176.251 176.600 0.004 0.000 1.001 75 K CA -0.678 55.620 56.287 0.019 0.000 0.915 75 K CB 1.071 33.571 32.500 -0.001 0.000 1.047 75 K HN 0.130 nan 8.250 nan 0.000 0.458 76 L N 4.537 125.624 121.223 -0.227 0.000 2.343 76 L HA 0.372 4.717 4.340 0.008 0.000 0.278 76 L C -1.606 175.073 176.870 -0.318 0.000 0.996 76 L CA -0.464 54.255 54.840 -0.202 0.000 0.831 76 L CB 0.712 42.634 42.059 -0.228 0.000 1.232 76 L HN 0.457 nan 8.230 nan 0.000 0.413 77 Y N 5.219 125.521 120.300 0.005 0.000 2.352 77 Y HA 0.571 5.125 4.550 0.007 0.000 0.339 77 Y C -0.361 175.500 175.900 -0.064 0.000 0.992 77 Y CA -0.701 57.390 58.100 -0.014 0.000 1.100 77 Y CB 1.746 40.192 38.460 -0.022 0.000 1.192 77 Y HN 0.317 nan 8.280 nan 0.000 0.458 78 L N 4.744 126.004 121.223 0.063 0.000 2.313 78 L HA 0.534 4.878 4.340 0.008 0.000 0.283 78 L C -0.939 175.796 176.870 -0.224 0.000 1.013 78 L CA -1.063 53.690 54.840 -0.145 0.000 0.816 78 L CB 1.574 43.551 42.059 -0.136 0.000 1.236 78 L HN 0.364 nan 8.230 nan 0.000 0.419 79 V N 4.232 123.939 119.914 -0.346 0.000 2.350 79 V HA 0.412 4.537 4.120 0.008 0.000 0.276 79 V C -0.285 175.609 176.094 -0.333 0.000 1.028 79 V CA -0.274 61.865 62.300 -0.270 0.000 0.860 79 V CB 1.083 32.784 31.823 -0.203 0.000 0.990 79 V HN 0.396 nan 8.190 nan 0.000 0.453 80 F N 1.817 121.772 119.950 0.008 0.000 2.575 80 F HA 0.467 4.998 4.527 0.007 0.000 0.330 80 F C 0.651 176.485 175.800 0.057 0.000 1.056 80 F CA -0.991 57.030 58.000 0.035 0.000 0.964 80 F CB 1.268 40.293 39.000 0.043 0.000 1.258 80 F HN 0.573 nan 8.300 nan 0.000 0.484 81 E N 1.501 121.869 120.200 0.280 0.000 2.415 81 E HA 0.038 4.392 4.350 0.008 0.000 0.262 81 E C -1.417 175.310 176.600 0.213 0.000 1.038 81 E CA -0.267 56.253 56.400 0.199 0.000 0.921 81 E CB 0.657 30.439 29.700 0.136 0.000 0.950 81 E HN 0.485 nan 8.360 nan 0.000 0.438 82 F N 4.065 124.036 119.950 0.035 0.000 2.404 82 F HA 0.442 4.973 4.527 0.006 0.000 0.339 82 F C -1.305 174.458 175.800 -0.061 0.000 1.105 82 F CA -0.692 57.291 58.000 -0.029 0.000 1.087 82 F CB 0.742 39.702 39.000 -0.067 0.000 1.143 82 F HN 0.415 nan 8.300 nan 0.000 0.491 83 L N 5.522 126.189 121.223 -0.927 0.000 2.370 83 L HA 0.331 4.676 4.340 0.008 0.000 0.266 83 L C 0.398 176.645 176.870 -1.039 0.000 1.002 83 L CA -0.456 53.993 54.840 -0.651 0.000 0.818 83 L CB 1.919 43.771 42.059 -0.345 0.000 1.325 83 L HN 0.652 nan 8.230 nan 0.000 0.418 84 H N -0.363 118.427 119.070 -0.468 0.000 2.462 84 H HA 0.087 4.647 4.556 0.007 0.000 0.292 84 H C 0.072 175.273 175.328 -0.211 0.000 1.049 84 H CA 0.952 56.835 56.048 -0.274 0.000 1.334 84 H CB 0.332 30.085 29.762 -0.015 0.000 1.404 84 H HN 0.479 nan 8.280 nan 0.000 0.544 85 Q N 0.217 119.935 119.800 -0.136 0.000 2.418 85 Q HA 0.217 4.562 4.340 0.008 0.000 0.282 85 Q C -1.627 174.289 176.000 -0.141 0.000 1.044 85 Q CA -1.001 54.745 55.803 -0.095 0.000 0.813 85 Q CB 2.067 30.785 28.738 -0.032 0.000 1.428 85 Q HN 0.325 nan 8.270 nan 0.000 0.402 86 D N 0.615 120.959 120.400 -0.093 0.000 2.326 86 D HA 0.222 4.866 4.640 0.008 0.000 0.248 86 D C 0.509 176.792 176.300 -0.028 0.000 1.001 86 D CA -0.735 53.203 54.000 -0.103 0.000 0.961 86 D CB 1.021 41.755 40.800 -0.109 0.000 1.183 86 D HN 0.434 nan 8.370 nan 0.000 0.502 87 L N 0.566 121.760 121.223 -0.049 0.000 2.131 87 L HA -0.078 4.266 4.340 0.008 0.000 0.210 87 L C 1.983 178.914 176.870 0.101 0.000 1.092 87 L CA 1.665 56.535 54.840 0.051 0.000 0.759 87 L CB -0.670 41.376 42.059 -0.021 0.000 0.903 87 L HN 0.581 nan 8.230 nan 0.000 0.435 88 K N -0.004 120.415 120.400 0.031 0.000 2.002 88 K HA -0.199 4.126 4.320 0.008 0.000 0.209 88 K C 2.077 178.715 176.600 0.063 0.000 1.048 88 K CA 1.587 57.899 56.287 0.042 0.000 0.930 88 K CB -0.073 32.430 32.500 0.005 0.000 0.714 88 K HN 0.370 nan 8.250 nan 0.000 0.438 89 K N -0.244 120.193 120.400 0.062 0.000 2.063 89 K HA -0.167 4.157 4.320 0.008 0.000 0.208 89 K C 2.147 178.827 176.600 0.133 0.000 1.048 89 K CA 1.402 57.734 56.287 0.075 0.000 0.928 89 K CB -0.338 32.199 32.500 0.062 0.000 0.713 89 K HN 0.124 nan 8.250 nan 0.000 0.442 90 F N 1.790 121.746 119.950 0.011 0.000 2.171 90 F HA -0.115 4.416 4.527 0.007 0.000 0.300 90 F C 2.133 177.963 175.800 0.051 0.000 1.090 90 F CA 1.307 59.330 58.000 0.037 0.000 1.293 90 F CB -0.144 38.892 39.000 0.059 0.000 1.013 90 F HN -0.064 nan 8.300 nan 0.000 0.486 91 M N -0.338 119.272 119.600 0.016 0.000 2.132 91 M HA -0.195 4.289 4.480 0.008 0.000 0.263 91 M C 1.735 177.980 176.300 -0.093 0.000 1.065 91 M CA 1.660 56.910 55.300 -0.084 0.000 1.122 91 M CB -0.604 32.013 32.600 0.028 0.000 1.365 91 M HN 0.010 nan 8.290 nan 0.000 0.411 92 D N 0.670 121.052 120.400 -0.030 0.000 2.117 92 D HA -0.080 4.565 4.640 0.008 0.000 0.197 92 D C 1.889 178.159 176.300 -0.049 0.000 0.987 92 D CA 1.525 55.512 54.000 -0.022 0.000 0.829 92 D CB -0.147 40.659 40.800 0.009 0.000 0.961 92 D HN 0.315 nan 8.370 nan 0.000 0.460 93 A N 0.008 122.791 122.820 -0.060 0.000 2.067 93 A HA -0.037 4.287 4.320 0.008 0.000 0.219 93 A C 2.057 179.559 177.584 -0.136 0.000 1.158 93 A CA 1.020 53.019 52.037 -0.064 0.000 0.661 93 A CB 0.005 19.001 19.000 -0.006 0.000 0.801 93 A HN 0.093 nan 8.150 nan 0.000 0.452 94 S N -0.770 114.783 115.700 -0.245 0.000 2.572 94 S HA 0.412 4.887 4.470 0.008 0.000 0.228 94 S C 1.767 176.273 174.600 -0.157 0.000 0.963 94 S CA 0.294 58.330 58.200 -0.273 0.000 0.939 94 S CB 0.256 63.141 63.200 -0.526 0.000 0.804 94 S HN 0.705 nan 8.310 nan 0.000 0.480 95 A N 2.107 124.863 122.820 -0.108 0.000 1.883 95 A HA -0.068 4.257 4.320 0.008 0.000 0.217 95 A C 1.959 179.509 177.584 -0.057 0.000 1.186 95 A CA 1.184 53.179 52.037 -0.070 0.000 0.624 95 A CB -0.634 18.338 19.000 -0.047 0.000 0.822 95 A HN 0.471 nan 8.150 nan 0.000 0.444 96 L N -0.997 120.196 121.223 -0.049 0.000 2.083 96 L HA -0.126 4.218 4.340 0.008 0.000 0.209 96 L C 2.758 179.605 176.870 -0.039 0.000 1.083 96 L CA 2.258 57.075 54.840 -0.037 0.000 0.752 96 L CB -0.646 41.397 42.059 -0.027 0.000 0.899 96 L HN 0.648 nan 8.230 nan 0.000 0.433 97 T N -2.123 112.402 114.554 -0.048 0.000 3.000 97 T HA 0.279 4.634 4.350 0.008 0.000 0.248 97 T C 0.803 175.472 174.700 -0.050 0.000 1.034 97 T CA 0.695 62.769 62.100 -0.043 0.000 1.060 97 T CB 0.282 69.128 68.868 -0.036 0.000 0.983 97 T HN 0.502 nan 8.240 nan 0.000 0.482 98 G N 1.201 109.957 108.800 -0.073 0.000 2.716 98 G HA2 -0.109 3.856 3.960 0.008 0.000 0.686 98 G HA3 -0.109 3.856 3.960 0.008 0.000 0.686 98 G C -0.610 174.242 174.900 -0.080 0.000 1.337 98 G CA -0.456 44.600 45.100 -0.074 0.000 0.829 98 G HN 0.611 nan 8.290 nan 0.000 0.599 99 I N 2.581 123.106 120.570 -0.075 0.000 2.496 99 I HA 0.215 4.390 4.170 0.008 0.000 0.285 99 I C -1.491 174.633 176.117 0.011 0.000 1.080 99 I CA -1.634 59.645 61.300 -0.034 0.000 1.404 99 I CB 1.039 39.064 38.000 0.042 0.000 1.403 99 I HN 0.255 nan 8.210 nan 0.000 0.539 100 P HA -0.054 nan 4.420 nan 0.000 0.265 100 P C 0.580 177.892 177.300 0.019 0.000 1.193 100 P CA -0.212 62.894 63.100 0.009 0.000 0.765 100 P CB 0.632 32.333 31.700 0.000 0.000 0.823 101 L N 6.930 128.172 121.223 0.032 0.000 2.043 101 L HA -0.139 4.206 4.340 0.008 0.000 0.212 101 L C -0.895 175.994 176.870 0.033 0.000 1.075 101 L CA 2.581 57.461 54.840 0.068 0.000 0.752 101 L CB -1.881 40.227 42.059 0.082 0.000 0.891 101 L HN 0.413 nan 8.230 nan 0.000 0.432 102 P HA -0.179 nan 4.420 nan 0.000 0.216 102 P C 1.816 179.069 177.300 -0.078 0.000 1.150 102 P CA 1.153 64.219 63.100 -0.058 0.000 0.837 102 P CB -0.052 31.613 31.700 -0.058 0.000 0.786 103 L N -0.968 120.194 121.223 -0.101 0.000 2.072 103 L HA -0.047 4.298 4.340 0.008 0.000 0.205 103 L C 2.154 178.859 176.870 -0.275 0.000 1.079 103 L CA 1.526 56.212 54.840 -0.257 0.000 0.752 103 L CB -1.119 40.781 42.059 -0.264 0.000 0.906 103 L HN -0.134 nan 8.230 nan 0.000 0.436 104 I N -0.326 120.220 120.570 -0.040 0.000 2.163 104 I HA -0.355 3.819 4.170 0.008 0.000 0.243 104 I C 2.563 178.796 176.117 0.192 0.000 1.085 104 I CA 1.704 63.090 61.300 0.142 0.000 1.347 104 I CB -0.414 37.739 38.000 0.256 0.000 1.044 104 I HN 0.316 nan 8.210 nan 0.000 0.408 105 K N 0.496 120.984 120.400 0.148 0.000 2.057 105 K HA -0.221 4.103 4.320 0.008 0.000 0.207 105 K C 2.362 179.079 176.600 0.193 0.000 1.049 105 K CA 1.854 58.236 56.287 0.157 0.000 0.931 105 K CB -0.122 32.300 32.500 -0.131 0.000 0.714 105 K HN 0.164 nan 8.250 nan 0.000 0.440 106 S N -0.449 115.295 115.700 0.073 0.000 2.356 106 S HA -0.157 4.317 4.470 0.008 0.000 0.223 106 S C 1.924 176.684 174.600 0.266 0.000 1.032 106 S CA 0.957 59.223 58.200 0.111 0.000 1.005 106 S CB -0.392 62.809 63.200 0.002 0.000 0.867 106 S HN 0.392 nan 8.310 nan 0.000 0.449 107 Y N 1.208 121.569 120.300 0.101 0.000 2.145 107 Y HA -0.026 4.529 4.550 0.008 0.000 0.286 107 Y C 2.352 178.283 175.900 0.051 0.000 1.145 107 Y CA 0.682 58.822 58.100 0.067 0.000 1.148 107 Y CB -1.349 37.157 38.460 0.078 0.000 0.981 107 Y HN 0.303 nan 8.280 nan 0.000 0.507 108 L N -0.811 120.564 121.223 0.254 0.000 2.012 108 L HA -0.228 4.116 4.340 0.008 0.000 0.210 108 L C 2.289 179.197 176.870 0.063 0.000 1.073 108 L CA 1.543 56.456 54.840 0.123 0.000 0.748 108 L CB -1.146 40.930 42.059 0.029 0.000 0.891 108 L HN 0.130 nan 8.230 nan 0.000 0.431 109 F N 0.227 120.095 119.950 -0.136 0.000 2.095 109 F HA -0.275 4.256 4.527 0.007 0.000 0.298 109 F C 2.504 178.153 175.800 -0.251 0.000 1.104 109 F CA 2.089 59.782 58.000 -0.512 0.000 1.232 109 F CB -0.455 38.237 39.000 -0.513 0.000 0.987 109 F HN 0.233 nan 8.300 nan 0.000 0.475 110 Q N 0.051 119.810 119.800 -0.068 0.000 2.050 110 Q HA -0.200 4.145 4.340 0.008 0.000 0.202 110 Q C 2.346 178.255 176.000 -0.153 0.000 0.980 110 Q CA 2.036 57.774 55.803 -0.107 0.000 0.840 110 Q CB -0.408 28.354 28.738 0.040 0.000 0.898 110 Q HN 0.467 nan 8.270 nan 0.000 0.424 111 L N 0.239 121.394 121.223 -0.113 0.000 2.093 111 L HA -0.186 4.158 4.340 0.008 0.000 0.208 111 L C 2.279 179.047 176.870 -0.171 0.000 1.085 111 L CA 0.771 55.533 54.840 -0.129 0.000 0.755 111 L CB -0.378 41.620 42.059 -0.101 0.000 0.904 111 L HN 0.244 nan 8.230 nan 0.000 0.435 112 L N -0.730 120.370 121.223 -0.205 0.000 2.093 112 L HA -0.212 4.133 4.340 0.008 0.000 0.208 112 L C 2.730 179.437 176.870 -0.271 0.000 1.085 112 L CA 1.201 55.913 54.840 -0.213 0.000 0.755 112 L CB -0.386 41.535 42.059 -0.230 0.000 0.904 112 L HN 0.337 nan 8.230 nan 0.000 0.435 113 Q N -0.493 119.083 119.800 -0.374 0.000 2.084 113 Q HA -0.147 4.197 4.340 0.008 0.000 0.202 113 Q C 2.304 178.098 176.000 -0.344 0.000 0.978 113 Q CA 1.411 57.025 55.803 -0.315 0.000 0.844 113 Q CB -0.412 28.154 28.738 -0.285 0.000 0.898 113 Q HN 0.610 nan 8.270 nan 0.000 0.426 114 G N 1.214 109.804 108.800 -0.351 0.000 2.459 114 G HA2 -0.239 3.726 3.960 0.008 0.000 0.217 114 G HA3 -0.239 3.726 3.960 0.008 0.000 0.217 114 G C 1.422 176.191 174.900 -0.217 0.000 1.183 114 G CA 0.591 45.459 45.100 -0.386 0.000 0.776 114 G HN 0.163 nan 8.290 nan 0.000 0.552 115 L N 0.674 121.758 121.223 -0.231 0.000 2.017 115 L HA -0.095 4.250 4.340 0.008 0.000 0.208 115 L C 3.477 180.112 176.870 -0.391 0.000 1.073 115 L CA 1.065 55.663 54.840 -0.403 0.000 0.745 115 L CB -0.552 41.276 42.059 -0.386 0.000 0.894 115 L HN 0.331 nan 8.230 nan 0.000 0.432 116 A N 0.023 122.737 122.820 -0.176 0.000 1.917 116 A HA -0.304 4.020 4.320 0.008 0.000 0.219 116 A C 2.162 179.761 177.584 0.024 0.000 1.182 116 A CA 1.957 53.972 52.037 -0.036 0.000 0.633 116 A CB -0.887 18.095 19.000 -0.030 0.000 0.819 116 A HN 0.427 nan 8.150 nan 0.000 0.448 117 F N 1.218 121.082 119.950 -0.143 0.000 2.051 117 F HA -0.271 4.261 4.527 0.007 0.000 0.296 117 F C 2.747 178.612 175.800 0.107 0.000 1.122 117 F CA 1.982 59.964 58.000 -0.030 0.000 1.201 117 F CB -0.801 38.067 39.000 -0.220 0.000 0.978 117 F HN 0.488 nan 8.300 nan 0.000 0.472 118 C N -0.032 119.301 119.300 0.054 0.000 2.446 118 C HA -0.145 4.320 4.460 0.008 0.000 0.277 118 C C 2.641 177.702 174.990 0.117 0.000 1.275 118 C CA 1.398 60.436 59.018 0.033 0.000 1.727 118 C CB -2.075 25.818 27.740 0.255 0.000 2.010 118 C HN 0.603 nan 8.230 nan 0.000 0.486 119 H N 2.193 121.308 119.070 0.074 0.000 2.422 119 H HA -0.132 4.429 4.556 0.007 0.000 0.298 119 H C 2.625 177.947 175.328 -0.009 0.000 1.098 119 H CA 1.638 57.719 56.048 0.055 0.000 1.315 119 H CB -0.030 29.770 29.762 0.063 0.000 1.382 119 H HN 0.765 nan 8.280 nan 0.000 0.523 120 S N 0.281 116.012 115.700 0.050 0.000 2.447 120 S HA -0.153 4.321 4.470 0.008 0.000 0.233 120 S C 1.173 175.604 174.600 -0.282 0.000 1.006 120 S CA 1.088 59.220 58.200 -0.113 0.000 0.957 120 S CB -0.200 62.897 63.200 -0.171 0.000 0.773 120 S HN 0.523 nan 8.310 nan 0.000 0.507 121 H N 0.995 119.955 119.070 -0.183 0.000 2.520 121 H HA 0.459 5.019 4.556 0.008 0.000 0.284 121 H C 0.152 175.442 175.328 -0.063 0.000 1.037 121 H CA -0.258 55.688 56.048 -0.170 0.000 1.168 121 H CB 0.280 29.864 29.762 -0.296 0.000 1.497 121 H HN 0.039 nan 8.280 nan 0.000 0.547 122 R N -0.474 120.063 120.500 0.061 0.000 3.525 122 R HA -0.118 4.227 4.340 0.008 0.000 0.276 122 R C -1.110 175.260 176.300 0.116 0.000 1.116 122 R CA 0.220 56.364 56.100 0.074 0.000 0.745 122 R CB -2.897 27.422 30.300 0.031 0.000 1.185 122 R HN 0.143 nan 8.270 nan 0.000 0.454 123 V N 1.546 121.566 119.914 0.177 0.000 2.417 123 V HA 0.453 4.577 4.120 0.008 0.000 0.291 123 V C 0.505 176.819 176.094 0.366 0.000 1.024 123 V CA -0.801 61.626 62.300 0.212 0.000 0.861 123 V CB 1.938 33.848 31.823 0.145 0.000 0.985 123 V HN 0.052 nan 8.190 nan 0.000 0.436 124 L N 3.648 125.077 121.223 0.344 0.000 2.344 124 L HA 0.506 4.850 4.340 0.008 0.000 0.272 124 L C 1.276 178.381 176.870 0.391 0.000 1.035 124 L CA -0.113 54.962 54.840 0.391 0.000 0.807 124 L CB 0.916 43.151 42.059 0.293 0.000 1.237 124 L HN 0.651 nan 8.230 nan 0.000 0.442 125 H N 1.987 121.173 119.070 0.194 0.000 2.370 125 H HA 0.075 4.636 4.556 0.007 0.000 0.304 125 H C 0.772 176.124 175.328 0.041 0.000 1.055 125 H CA 1.623 57.611 56.048 -0.099 0.000 1.373 125 H CB 0.567 30.055 29.762 -0.456 0.000 1.423 125 H HN 0.608 nan 8.280 nan 0.000 0.533 126 R N -0.947 119.731 120.500 0.296 0.000 3.769 126 R HA -0.191 4.154 4.340 0.008 0.000 0.443 126 R C -0.245 176.176 176.300 0.202 0.000 0.647 126 R CA 1.556 57.797 56.100 0.236 0.000 1.563 126 R CB -1.486 28.969 30.300 0.258 0.000 2.174 126 R HN 0.327 nan 8.270 nan 0.000 0.403 127 D N 0.418 121.033 120.400 0.358 0.000 2.952 127 D HA 0.276 4.921 4.640 0.008 0.000 0.373 127 D C -0.579 175.733 176.300 0.020 0.000 1.360 127 D CA -0.198 53.913 54.000 0.186 0.000 0.788 127 D CB 0.364 41.230 40.800 0.109 0.000 1.192 127 D HN 0.101 nan 8.370 nan 0.000 0.462 128 L N 1.783 122.887 121.223 -0.199 0.000 2.453 128 L HA 0.258 4.603 4.340 0.008 0.000 0.272 128 L C 0.512 177.152 176.870 -0.384 0.000 1.182 128 L CA 0.524 55.066 54.840 -0.496 0.000 0.858 128 L CB 0.489 42.294 42.059 -0.424 0.000 1.120 128 L HN 0.197 nan 8.230 nan 0.000 0.474 129 K N 2.084 122.184 120.400 -0.500 0.000 2.642 129 K HA 0.364 4.689 4.320 0.008 0.000 0.290 129 K C -2.787 173.500 176.600 -0.521 0.000 1.006 129 K CA -1.508 54.324 56.287 -0.758 0.000 0.869 129 K CB 1.220 33.406 32.500 -0.523 0.000 1.499 129 K HN -0.057 nan 8.250 nan 0.000 0.403 130 P HA -0.226 nan 4.420 nan 0.000 0.217 130 P C 0.857 178.046 177.300 -0.185 0.000 1.151 130 P CA 1.473 64.429 63.100 -0.241 0.000 0.849 130 P CB 0.138 31.774 31.700 -0.107 0.000 0.787 131 Q N -1.131 118.559 119.800 -0.182 0.000 2.437 131 Q HA -0.119 4.225 4.340 0.008 0.000 0.210 131 Q C 0.744 176.639 176.000 -0.175 0.000 0.972 131 Q CA 1.099 56.810 55.803 -0.153 0.000 0.903 131 Q CB -0.542 28.113 28.738 -0.138 0.000 0.967 131 Q HN 0.474 nan 8.270 nan 0.000 0.486 132 N N -0.907 117.668 118.700 -0.209 0.000 2.214 132 N HA 0.107 4.851 4.740 0.008 0.000 0.214 132 N C -0.501 174.881 175.510 -0.215 0.000 1.132 132 N CA 0.005 52.937 53.050 -0.198 0.000 0.856 132 N CB 0.296 38.689 38.487 -0.155 0.000 1.020 132 N HN 0.007 nan 8.380 nan 0.000 0.509 133 L N 1.188 122.278 121.223 -0.221 0.000 2.280 133 L HA 0.497 4.842 4.340 0.008 0.000 0.287 133 L C -0.656 176.083 176.870 -0.219 0.000 1.023 133 L CA -0.713 53.992 54.840 -0.225 0.000 0.819 133 L CB 1.386 43.307 42.059 -0.229 0.000 1.212 133 L HN 0.024 nan 8.230 nan 0.000 0.420 134 L N 5.321 126.409 121.223 -0.225 0.000 2.346 134 L HA 0.670 5.015 4.340 0.008 0.000 0.274 134 L C -0.221 176.491 176.870 -0.263 0.000 1.007 134 L CA -0.734 53.967 54.840 -0.232 0.000 0.818 134 L CB 2.119 44.045 42.059 -0.221 0.000 1.284 134 L HN 0.554 nan 8.230 nan 0.000 0.424 135 I N -0.393 120.016 120.570 -0.268 0.000 2.892 135 I HA 0.683 4.857 4.170 0.008 0.000 0.306 135 I C -1.031 174.979 176.117 -0.178 0.000 1.078 135 I CA -0.708 60.426 61.300 -0.278 0.000 1.032 135 I CB 2.252 40.014 38.000 -0.396 0.000 1.229 135 I HN 0.636 nan 8.210 nan 0.000 0.435 136 N N 0.111 118.739 118.700 -0.121 0.000 2.966 136 N HA 0.371 5.115 4.740 0.008 0.000 0.314 136 N C 0.449 175.929 175.510 -0.050 0.000 1.397 136 N CA -0.148 52.869 53.050 -0.054 0.000 0.776 136 N CB 0.550 39.029 38.487 -0.013 0.000 1.576 136 N HN 0.724 nan 8.380 nan 0.000 0.592 137 T N -3.348 111.187 114.554 -0.032 0.000 3.035 137 T HA -0.008 4.346 4.350 0.008 0.000 0.268 137 T C 0.505 175.203 174.700 -0.004 0.000 1.109 137 T CA 0.694 62.777 62.100 -0.029 0.000 1.119 137 T CB -0.312 68.532 68.868 -0.040 0.000 0.900 137 T HN 0.534 nan 8.240 nan 0.000 0.503 138 E N 1.429 121.630 120.200 0.003 0.000 2.502 138 E HA 0.211 4.565 4.350 0.008 0.000 0.194 138 E C 1.714 178.331 176.600 0.029 0.000 1.062 138 E CA 0.563 56.971 56.400 0.013 0.000 0.867 138 E CB -0.517 29.190 29.700 0.012 0.000 0.888 138 E HN 0.719 nan 8.360 nan 0.000 0.510 139 G N 0.948 109.774 108.800 0.044 0.000 2.157 139 G HA2 -0.244 3.720 3.960 0.008 0.000 0.239 139 G HA3 -0.244 3.720 3.960 0.008 0.000 0.239 139 G C 0.440 175.444 174.900 0.172 0.000 0.982 139 G CA 0.115 45.278 45.100 0.105 0.000 0.650 139 G HN 0.592 nan 8.290 nan 0.000 0.527 140 A N -0.486 122.380 122.820 0.077 0.000 2.286 140 A HA 0.872 5.197 4.320 0.008 0.000 0.286 140 A C 0.020 177.562 177.584 -0.070 0.000 1.097 140 A CA 0.069 52.128 52.037 0.036 0.000 0.821 140 A CB 1.077 20.074 19.000 -0.005 0.000 1.076 140 A HN 1.420 nan 8.150 nan 0.000 0.490 141 I N -0.009 120.481 120.570 -0.134 0.000 2.647 141 I HA 0.563 4.738 4.170 0.008 0.000 0.295 141 I C -1.043 174.969 176.117 -0.175 0.000 1.078 141 I CA -0.611 60.499 61.300 -0.317 0.000 1.048 141 I CB 1.905 39.526 38.000 -0.631 0.000 1.239 141 I HN 0.715 nan 8.210 nan 0.000 0.421 142 K N 7.017 127.314 120.400 -0.171 0.000 2.502 142 K HA 0.516 4.841 4.320 0.008 0.000 0.257 142 K C -1.627 174.917 176.600 -0.093 0.000 0.938 142 K CA -0.826 55.407 56.287 -0.089 0.000 0.819 142 K CB 2.531 35.001 32.500 -0.050 0.000 1.333 142 K HN 0.451 nan 8.250 nan 0.000 0.434 143 L N 2.141 123.347 121.223 -0.028 0.000 2.319 143 L HA 0.457 4.802 4.340 0.008 0.000 0.280 143 L C 0.108 177.045 176.870 0.110 0.000 1.099 143 L CA -0.227 54.594 54.840 -0.032 0.000 0.828 143 L CB 1.003 43.058 42.059 -0.007 0.000 1.150 143 L HN 0.718 nan 8.230 nan 0.000 0.442 144 A N 1.777 124.613 122.820 0.027 0.000 2.386 144 A HA 0.535 4.860 4.320 0.008 0.000 0.308 144 A C -0.275 177.382 177.584 0.122 0.000 1.128 144 A CA -0.516 51.543 52.037 0.037 0.000 0.789 144 A CB 1.040 19.944 19.000 -0.161 0.000 1.325 144 A HN 0.738 nan 8.150 nan 0.000 0.437 145 D N -0.181 120.216 120.400 -0.006 0.000 2.890 145 D HA -0.163 4.482 4.640 0.008 0.000 0.226 145 D C -0.620 175.770 176.300 0.150 0.000 1.207 145 D CA 0.890 54.913 54.000 0.039 0.000 0.764 145 D CB -1.302 39.420 40.800 -0.129 0.000 0.948 145 D HN 0.412 nan 8.370 nan 0.000 0.404 146 F N -0.002 119.868 119.950 -0.134 0.000 2.607 146 F HA 0.203 4.735 4.527 0.007 0.000 0.374 146 F C 2.212 177.903 175.800 -0.181 0.000 1.104 146 F CA 0.175 57.865 58.000 -0.517 0.000 1.296 146 F CB 0.531 39.394 39.000 -0.228 0.000 1.085 146 F HN 0.237 nan 8.300 nan 0.000 0.584 147 G N 2.967 111.699 108.800 -0.113 0.000 2.700 147 G HA2 0.054 4.018 3.960 0.008 0.000 0.179 147 G HA3 0.054 4.018 3.960 0.008 0.000 0.179 147 G C -0.366 174.703 174.900 0.282 0.000 1.497 147 G CA 0.323 45.566 45.100 0.238 0.000 0.839 147 G HN 0.624 nan 8.290 nan 0.000 0.540 148 L N -1.909 119.434 121.223 0.200 0.000 4.834 148 L HA 0.503 4.847 4.340 0.008 0.000 0.241 148 L C -1.138 175.803 176.870 0.118 0.000 1.063 148 L CA 0.168 55.075 54.840 0.111 0.000 0.963 148 L CB 0.395 42.454 42.059 -0.001 0.000 1.648 148 L HN 1.393 nan 8.230 nan 0.000 0.392 164 V N 0.631 120.488 119.914 -0.095 0.000 2.834 164 V HA 0.551 4.675 4.120 0.008 0.000 0.301 164 V C 0.864 176.867 176.094 -0.151 0.000 1.066 164 V CA -0.228 62.000 62.300 -0.120 0.000 1.052 164 V CB 1.203 32.968 31.823 -0.097 0.000 1.021 164 V HN 0.974 nan 8.190 nan 0.000 0.480 165 T N 4.194 118.626 114.554 -0.203 0.000 2.907 165 T HA 0.353 4.708 4.350 0.008 0.000 0.298 165 T C 0.968 175.597 174.700 -0.118 0.000 1.017 165 T CA -0.076 61.839 62.100 -0.309 0.000 1.118 165 T CB 0.574 69.110 68.868 -0.554 0.000 0.948 165 T HN 0.486 nan 8.240 nan 0.000 0.531 166 L N 1.296 122.471 121.223 -0.079 0.000 2.616 166 L HA 0.169 4.514 4.340 0.008 0.000 0.229 166 L C 1.635 178.616 176.870 0.185 0.000 1.110 166 L CA -0.187 54.692 54.840 0.064 0.000 0.884 166 L CB -0.009 42.091 42.059 0.069 0.000 1.115 166 L HN 0.685 nan 8.230 nan 0.000 0.481 167 W N 0.153 121.382 121.300 -0.117 0.000 2.331 167 W HA -0.200 4.465 4.660 0.007 0.000 0.291 167 W C 1.610 177.858 176.519 -0.452 0.000 1.214 167 W CA 0.797 57.914 57.345 -0.381 0.000 1.228 167 W CB -0.993 28.024 29.460 -0.738 0.000 1.135 167 W HN 0.236 nan 8.180 nan 0.000 0.537 168 Y N -1.038 119.484 120.300 0.370 0.000 2.507 168 Y HA 0.265 4.819 4.550 0.007 0.000 0.254 168 Y C 1.211 177.317 175.900 0.344 0.000 1.171 168 Y CA -0.713 57.592 58.100 0.341 0.000 1.238 168 Y CB -0.486 38.095 38.460 0.201 0.000 1.148 168 Y HN -0.318 nan 8.280 nan 0.000 0.525 169 R N 1.992 122.669 120.500 0.295 0.000 2.347 169 R HA 0.498 4.842 4.340 0.008 0.000 0.304 169 R C 0.232 176.444 176.300 -0.145 0.000 1.072 169 R CA -0.155 55.996 56.100 0.086 0.000 0.980 169 R CB 0.376 30.679 30.300 0.005 0.000 0.986 169 R HN 0.237 nan 8.270 nan 0.000 0.448 170 A N 6.463 129.066 122.820 -0.362 0.000 2.466 170 A HA 0.185 4.510 4.320 0.008 0.000 0.238 170 A C -1.543 175.638 177.584 -0.673 0.000 1.074 170 A CA -1.224 50.245 52.037 -0.948 0.000 0.774 170 A CB 0.117 18.815 19.000 -0.503 0.000 1.015 170 A HN 0.765 nan 8.150 nan 0.000 0.498 171 P HA -0.201 nan 4.420 nan 0.000 0.218 171 P C 1.077 178.433 177.300 0.094 0.000 1.149 171 P CA 1.569 64.539 63.100 -0.217 0.000 0.817 171 P CB 0.019 31.735 31.700 0.026 0.000 0.785 172 E N 0.637 120.926 120.200 0.148 0.000 2.153 172 E HA -0.143 4.212 4.350 0.008 0.000 0.194 172 E C 2.094 178.770 176.600 0.126 0.000 0.988 172 E CA 1.009 57.596 56.400 0.312 0.000 0.811 172 E CB -1.163 28.763 29.700 0.376 0.000 0.746 172 E HN 0.305 nan 8.360 nan 0.000 0.466 173 I N 0.926 121.472 120.570 -0.040 0.000 2.286 173 I HA -0.208 3.967 4.170 0.008 0.000 0.245 173 I C 2.623 178.727 176.117 -0.023 0.000 1.104 173 I CA 0.737 61.988 61.300 -0.082 0.000 1.397 173 I CB -0.234 37.597 38.000 -0.281 0.000 1.072 173 I HN 0.019 nan 8.210 nan 0.000 0.417 174 L N 0.273 121.468 121.223 -0.046 0.000 2.131 174 L HA -0.169 4.176 4.340 0.008 0.000 0.210 174 L C 2.105 178.993 176.870 0.030 0.000 1.092 174 L CA 1.121 55.941 54.840 -0.034 0.000 0.759 174 L CB -0.369 41.635 42.059 -0.091 0.000 0.903 174 L HN 0.275 nan 8.230 nan 0.000 0.435 175 L N -0.496 120.779 121.223 0.086 0.000 2.591 175 L HA 0.255 4.599 4.340 0.008 0.000 0.228 175 L C 1.021 177.947 176.870 0.094 0.000 1.133 175 L CA 0.057 54.976 54.840 0.132 0.000 0.880 175 L CB -0.667 41.484 42.059 0.154 0.000 1.033 175 L HN 0.391 nan 8.230 nan 0.000 0.450 179 Y N 2.216 122.485 120.300 -0.052 0.000 2.839 179 Y HA 0.269 4.824 4.550 0.008 0.000 0.361 179 Y C -0.234 175.610 175.900 -0.094 0.000 1.008 179 Y CA -1.561 56.457 58.100 -0.138 0.000 1.534 179 Y CB -0.938 37.488 38.460 -0.057 0.000 1.395 179 Y HN 0.055 nan 8.280 nan 0.000 0.534 180 Y N -0.771 119.603 120.300 0.124 0.000 2.546 180 Y HA 0.370 4.924 4.550 0.008 0.000 0.351 180 Y C 0.756 176.716 175.900 0.101 0.000 1.266 180 Y CA -1.030 57.136 58.100 0.110 0.000 1.487 180 Y CB 0.219 38.727 38.460 0.080 0.000 1.365 180 Y HN 0.197 nan 8.280 nan 0.000 0.642 181 S N -0.735 115.147 115.700 0.303 0.000 2.786 181 S HA 0.304 4.778 4.470 0.008 0.000 0.307 181 S C 1.040 175.711 174.600 0.117 0.000 1.121 181 S CA -0.259 58.036 58.200 0.158 0.000 0.975 181 S CB 0.802 64.060 63.200 0.098 0.000 1.220 181 S HN 0.972 nan 8.310 nan 0.000 0.550 182 T N -1.772 112.745 114.554 -0.061 0.000 2.946 182 T HA -0.057 4.298 4.350 0.008 0.000 0.271 182 T C 1.879 176.484 174.700 -0.159 0.000 1.104 182 T CA 1.159 63.047 62.100 -0.354 0.000 1.114 182 T CB -1.070 67.268 68.868 -0.883 0.000 0.867 182 T HN 0.944 nan 8.240 nan 0.000 0.513 183 A N 1.861 124.678 122.820 -0.004 0.000 2.076 183 A HA 0.053 4.377 4.320 0.008 0.000 0.220 183 A C 2.690 180.363 177.584 0.148 0.000 1.160 183 A CA 1.613 53.702 52.037 0.086 0.000 0.653 183 A CB -1.105 17.950 19.000 0.091 0.000 0.801 183 A HN 0.834 nan 8.150 nan 0.000 0.455 184 V N -1.878 118.114 119.914 0.129 0.000 2.490 184 V HA -0.228 3.897 4.120 0.008 0.000 0.250 184 V C 1.677 177.892 176.094 0.201 0.000 1.061 184 V CA 2.452 64.822 62.300 0.116 0.000 1.064 184 V CB -0.809 30.996 31.823 -0.030 0.000 0.670 184 V HN 0.416 nan 8.190 nan 0.000 0.461 185 D N 0.557 121.085 120.400 0.214 0.000 2.144 185 D HA -0.039 4.605 4.640 0.008 0.000 0.200 185 D C 2.203 178.632 176.300 0.216 0.000 0.978 185 D CA 1.340 55.477 54.000 0.229 0.000 0.833 185 D CB -0.095 40.912 40.800 0.345 0.000 0.961 185 D HN 0.424 nan 8.370 nan 0.000 0.470 186 I N 0.495 121.210 120.570 0.242 0.000 2.315 186 I HA -0.206 3.969 4.170 0.008 0.000 0.248 186 I C 2.336 178.573 176.117 0.201 0.000 1.117 186 I CA 0.665 62.081 61.300 0.193 0.000 1.404 186 I CB -1.048 37.059 38.000 0.178 0.000 1.071 186 I HN 0.269 nan 8.210 nan 0.000 0.419 187 W N 2.064 123.414 121.300 0.082 0.000 2.333 187 W HA -0.231 4.433 4.660 0.007 0.000 0.316 187 W C 2.554 179.153 176.519 0.133 0.000 1.215 187 W CA 1.919 59.320 57.345 0.094 0.000 1.278 187 W CB -0.374 29.134 29.460 0.080 0.000 1.154 187 W HN 0.094 nan 8.180 nan 0.000 0.486 188 S N 1.298 117.247 115.700 0.415 0.000 2.359 188 S HA -0.247 4.227 4.470 0.008 0.000 0.224 188 S C 1.719 176.419 174.600 0.167 0.000 1.035 188 S CA 1.651 60.054 58.200 0.339 0.000 1.018 188 S CB -0.989 62.347 63.200 0.227 0.000 0.876 188 S HN 0.244 nan 8.310 nan 0.000 0.448 189 L N 2.106 123.384 121.223 0.092 0.000 2.131 189 L HA 0.034 4.378 4.340 0.008 0.000 0.210 189 L C 2.216 179.139 176.870 0.088 0.000 1.092 189 L CA 1.801 56.671 54.840 0.051 0.000 0.759 189 L CB -1.322 40.752 42.059 0.025 0.000 0.903 189 L HN 0.314 nan 8.230 nan 0.000 0.435 190 G N -1.481 107.344 108.800 0.041 0.000 2.418 190 G HA2 -0.261 3.703 3.960 0.008 0.000 0.217 190 G HA3 -0.261 3.703 3.960 0.008 0.000 0.217 190 G C 1.615 176.491 174.900 -0.040 0.000 1.158 190 G CA 0.947 46.057 45.100 0.016 0.000 0.771 190 G HN 0.516 nan 8.290 nan 0.000 0.545 191 C N 0.354 119.602 119.300 -0.087 0.000 2.429 191 C HA 0.042 4.506 4.460 0.008 0.000 0.277 191 C C 2.836 177.890 174.990 0.107 0.000 1.262 191 C CA 0.482 59.470 59.018 -0.050 0.000 1.733 191 C CB -0.919 26.902 27.740 0.136 0.000 2.010 191 C HN 0.475 nan 8.230 nan 0.000 0.483 192 I N -0.017 120.673 120.570 0.200 0.000 2.315 192 I HA -0.160 4.015 4.170 0.008 0.000 0.248 192 I C 2.414 178.647 176.117 0.192 0.000 1.117 192 I CA 1.277 62.685 61.300 0.179 0.000 1.404 192 I CB -0.551 37.476 38.000 0.045 0.000 1.071 192 I HN 0.255 nan 8.210 nan 0.000 0.419 193 F N 2.422 122.376 119.950 0.007 0.000 2.069 193 F HA -0.224 4.307 4.527 0.007 0.000 0.298 193 F C 2.468 178.249 175.800 -0.033 0.000 1.113 193 F CA 1.366 59.371 58.000 0.008 0.000 1.214 193 F CB -0.886 38.102 39.000 -0.019 0.000 0.978 193 F HN 0.019 nan 8.300 nan 0.000 0.474 194 A N -0.001 122.680 122.820 -0.232 0.000 1.908 194 A HA -0.259 4.065 4.320 0.008 0.000 0.218 194 A C 2.300 179.750 177.584 -0.224 0.000 1.181 194 A CA 1.830 53.633 52.037 -0.391 0.000 0.627 194 A CB -1.122 17.635 19.000 -0.406 0.000 0.818 194 A HN 0.597 nan 8.150 nan 0.000 0.445 195 E N -0.694 119.444 120.200 -0.102 0.000 2.110 195 E HA -0.179 4.175 4.350 0.008 0.000 0.193 195 E C 2.042 178.642 176.600 -0.001 0.000 0.988 195 E CA 1.300 57.675 56.400 -0.043 0.000 0.804 195 E CB -0.192 29.548 29.700 0.067 0.000 0.745 195 E HN 0.666 nan 8.360 nan 0.000 0.458 196 M N -0.085 119.553 119.600 0.063 0.000 2.175 196 M HA -0.144 4.340 4.480 0.008 0.000 0.264 196 M C 2.238 178.565 176.300 0.045 0.000 1.063 196 M CA 0.909 56.270 55.300 0.101 0.000 1.119 196 M CB 0.084 32.815 32.600 0.219 0.000 1.377 196 M HN 0.095 nan 8.290 nan 0.000 0.415 197 V N 0.050 119.957 119.914 -0.012 0.000 2.323 197 V HA -0.197 3.927 4.120 0.008 0.000 0.244 197 V C 2.538 178.582 176.094 -0.083 0.000 1.041 197 V CA 2.308 64.573 62.300 -0.058 0.000 1.025 197 V CB -1.005 30.711 31.823 -0.178 0.000 0.656 197 V HN 0.607 nan 8.190 nan 0.000 0.451 198 T N -3.023 111.458 114.554 -0.121 0.000 3.067 198 T HA 0.028 4.382 4.350 0.008 0.000 0.257 198 T C 1.105 175.746 174.700 -0.099 0.000 1.105 198 T CA 0.342 62.367 62.100 -0.124 0.000 1.104 198 T CB -0.093 68.672 68.868 -0.172 0.000 0.925 198 T HN 0.482 nan 8.240 nan 0.000 0.498 199 R N 0.404 120.857 120.500 -0.078 0.000 3.872 199 R HA -0.101 4.244 4.340 0.008 0.000 0.341 199 R C -0.622 175.636 176.300 -0.071 0.000 1.172 199 R CA 0.529 56.592 56.100 -0.061 0.000 0.901 199 R CB -1.610 28.655 30.300 -0.059 0.000 1.422 199 R HN 0.472 nan 8.270 nan 0.000 0.523 200 R N -0.339 120.100 120.500 -0.102 0.000 2.626 200 R HA 0.564 4.909 4.340 0.008 0.000 0.274 200 R C -0.542 175.650 176.300 -0.180 0.000 1.031 200 R CA -0.316 55.704 56.100 -0.134 0.000 0.898 200 R CB 1.821 32.023 30.300 -0.164 0.000 1.222 200 R HN 0.136 nan 8.270 nan 0.000 0.455 201 A N 2.126 124.811 122.820 -0.225 0.000 2.498 201 A HA 0.031 4.356 4.320 0.008 0.000 0.239 201 A C 1.142 178.464 177.584 -0.438 0.000 1.068 201 A CA -0.195 51.653 52.037 -0.314 0.000 0.766 201 A CB 0.228 18.880 19.000 -0.580 0.000 1.003 201 A HN 0.714 nan 8.150 nan 0.000 0.497 202 L N 1.833 122.762 121.223 -0.490 0.000 2.027 202 L HA 0.135 4.479 4.340 0.008 0.000 0.206 202 L C 0.107 176.487 176.870 -0.816 0.000 1.074 202 L CA 1.919 56.303 54.840 -0.760 0.000 0.745 202 L CB -0.304 41.141 42.059 -1.023 0.000 0.898 202 L HN 0.603 nan 8.230 nan 0.000 0.433 203 F N 0.889 120.614 119.950 -0.374 0.000 2.660 203 F HA 0.400 4.931 4.527 0.007 0.000 0.352 203 F C -2.178 173.266 175.800 -0.593 0.000 1.257 203 F CA -2.785 55.001 58.000 -0.357 0.000 1.200 203 F CB 0.292 39.194 39.000 -0.164 0.000 1.473 203 F HN 0.005 nan 8.300 nan 0.000 0.561 204 P HA 0.160 nan 4.420 nan 0.000 0.225 204 P C 0.619 177.588 177.300 -0.551 0.000 1.813 204 P CA 0.226 62.405 63.100 -1.536 0.000 1.013 204 P CB 0.417 31.212 31.700 -1.508 0.000 1.961 205 G N 2.241 110.952 108.800 -0.149 0.000 2.544 205 G HA2 0.158 4.122 3.960 0.008 0.000 0.242 205 G HA3 0.158 4.122 3.960 0.008 0.000 0.242 205 G C 0.448 175.482 174.900 0.224 0.000 1.247 205 G CA -0.369 44.759 45.100 0.047 0.000 0.840 205 G HN 0.329 nan 8.290 nan 0.000 0.578 206 D N -1.818 118.647 120.400 0.107 0.000 2.479 206 D HA 0.165 4.810 4.640 0.008 0.000 0.218 206 D C 0.630 176.954 176.300 0.039 0.000 1.177 206 D CA 0.201 54.269 54.000 0.114 0.000 0.830 206 D CB 0.199 41.057 40.800 0.097 0.000 1.014 206 D HN 0.492 nan 8.370 nan 0.000 0.503 207 S N -1.686 114.016 115.700 0.003 0.000 2.587 207 S HA 0.269 4.744 4.470 0.008 0.000 0.269 207 S C 0.460 175.012 174.600 -0.078 0.000 1.154 207 S CA -0.822 57.355 58.200 -0.039 0.000 0.824 207 S CB 1.507 64.672 63.200 -0.058 0.000 1.118 207 S HN -0.137 nan 8.310 nan 0.000 0.462 208 E N -0.116 120.028 120.200 -0.093 0.000 2.085 208 E HA -0.127 4.227 4.350 0.008 0.000 0.194 208 E C 1.517 177.977 176.600 -0.232 0.000 0.994 208 E CA 1.425 57.749 56.400 -0.126 0.000 0.801 208 E CB -0.232 29.410 29.700 -0.096 0.000 0.743 208 E HN 0.562 nan 8.360 nan 0.000 0.453 209 I N 1.482 121.881 120.570 -0.287 0.000 2.353 209 I HA -0.189 3.986 4.170 0.008 0.000 0.248 209 I C 1.846 177.593 176.117 -0.616 0.000 1.119 209 I CA 1.338 62.310 61.300 -0.547 0.000 1.417 209 I CB -0.079 37.595 38.000 -0.543 0.000 1.078 209 I HN -0.045 nan 8.210 nan 0.000 0.421 210 D N -0.621 119.583 120.400 -0.327 0.000 2.144 210 D HA -0.262 4.383 4.640 0.008 0.000 0.200 210 D C 2.141 178.318 176.300 -0.205 0.000 0.978 210 D CA 1.106 54.981 54.000 -0.207 0.000 0.833 210 D CB -0.010 40.732 40.800 -0.096 0.000 0.961 210 D HN 0.291 nan 8.370 nan 0.000 0.470 211 Q N 0.069 119.753 119.800 -0.193 0.000 2.050 211 Q HA -0.087 4.257 4.340 0.008 0.000 0.202 211 Q C 2.213 178.027 176.000 -0.309 0.000 0.980 211 Q CA 1.332 57.035 55.803 -0.168 0.000 0.840 211 Q CB -0.529 28.150 28.738 -0.098 0.000 0.898 211 Q HN 0.403 nan 8.270 nan 0.000 0.424 212 L N -0.701 120.260 121.223 -0.436 0.000 2.012 212 L HA -0.174 4.171 4.340 0.008 0.000 0.210 212 L C 2.106 178.479 176.870 -0.828 0.000 1.073 212 L CA 1.089 55.502 54.840 -0.712 0.000 0.748 212 L CB -0.422 41.143 42.059 -0.824 0.000 0.891 212 L HN 0.299 nan 8.230 nan 0.000 0.431 213 F N 0.165 119.692 119.950 -0.704 0.000 2.234 213 F HA -0.132 4.400 4.527 0.008 0.000 0.299 213 F C 2.678 178.157 175.800 -0.535 0.000 1.087 213 F CA 0.911 58.587 58.000 -0.540 0.000 1.340 213 F CB -0.944 37.912 39.000 -0.240 0.000 1.031 213 F HN 0.054 nan 8.300 nan 0.000 0.500 214 R N 0.122 120.480 120.500 -0.237 0.000 2.081 214 R HA -0.126 4.219 4.340 0.008 0.000 0.235 214 R C 2.278 178.411 176.300 -0.280 0.000 1.131 214 R CA 1.413 57.383 56.100 -0.216 0.000 0.960 214 R CB -0.487 29.745 30.300 -0.114 0.000 0.856 214 R HN 0.255 nan 8.270 nan 0.000 0.436 215 I N 0.082 120.348 120.570 -0.507 0.000 2.179 215 I HA -0.270 3.905 4.170 0.008 0.000 0.242 215 I C 1.845 177.979 176.117 0.028 0.000 1.088 215 I CA 1.129 62.027 61.300 -0.669 0.000 1.357 215 I CB -0.280 37.444 38.000 -0.460 0.000 1.051 215 I HN 0.043 nan 8.210 nan 0.000 0.409 216 F N 1.319 121.258 119.950 -0.019 0.000 2.171 216 F HA -0.144 4.389 4.527 0.008 0.000 0.300 216 F C 2.648 178.456 175.800 0.014 0.000 1.090 216 F CA 1.198 59.285 58.000 0.144 0.000 1.293 216 F CB -1.213 37.941 39.000 0.257 0.000 1.013 216 F HN 0.026 nan 8.300 nan 0.000 0.486 217 R N -0.824 119.574 120.500 -0.171 0.000 2.148 217 R HA -0.086 4.258 4.340 0.008 0.000 0.227 217 R C 1.940 178.169 176.300 -0.120 0.000 1.103 217 R CA 1.667 57.495 56.100 -0.454 0.000 0.983 217 R CB -0.473 29.378 30.300 -0.748 0.000 0.874 217 R HN 0.232 nan 8.270 nan 0.000 0.451 218 T N 0.403 114.962 114.554 0.008 0.000 3.004 218 T HA 0.130 4.484 4.350 0.008 0.000 0.243 218 T C 1.583 176.338 174.700 0.092 0.000 1.020 218 T CA 0.506 62.637 62.100 0.051 0.000 1.145 218 T CB 0.214 69.203 68.868 0.200 0.000 0.876 218 T HN 0.074 nan 8.240 nan 0.000 0.449 219 L N 0.689 122.024 121.223 0.188 0.000 2.592 219 L HA 0.388 4.732 4.340 0.008 0.000 0.227 219 L C 1.115 178.207 176.870 0.370 0.000 1.127 219 L CA -0.223 54.760 54.840 0.238 0.000 0.884 219 L CB -0.407 41.735 42.059 0.138 0.000 1.065 219 L HN 0.432 nan 8.230 nan 0.000 0.457 220 G N 0.110 109.123 108.800 0.354 0.000 2.719 220 G HA2 -0.186 3.779 3.960 0.008 0.000 0.686 220 G HA3 -0.186 3.779 3.960 0.008 0.000 0.686 220 G C -0.306 174.762 174.900 0.281 0.000 1.201 220 G CA -0.898 44.395 45.100 0.322 0.000 0.768 220 G HN -0.079 nan 8.290 nan 0.000 0.629 221 T N 4.809 119.421 114.554 0.098 0.000 2.834 221 T HA 0.480 4.835 4.350 0.008 0.000 0.298 221 T C -1.359 173.126 174.700 -0.359 0.000 0.966 221 T CA 0.104 61.993 62.100 -0.352 0.000 1.141 221 T CB 1.102 69.823 68.868 -0.246 0.000 0.905 221 T HN 0.620 nan 8.240 nan 0.000 0.535 222 P HA 0.289 nan 4.420 nan 0.000 0.271 222 P C -0.910 176.257 177.300 -0.221 0.000 1.218 222 P CA -0.321 62.483 63.100 -0.495 0.000 0.780 222 P CB 0.785 32.043 31.700 -0.736 0.000 0.901 223 D N -0.312 120.020 120.400 -0.112 0.000 2.744 223 D HA 0.152 4.796 4.640 0.008 0.000 0.304 223 D C 0.704 176.959 176.300 -0.076 0.000 1.179 223 D CA -0.582 53.358 54.000 -0.100 0.000 1.024 223 D CB 0.134 40.904 40.800 -0.050 0.000 1.453 223 D HN 0.090 nan 8.370 nan 0.000 0.529 224 E N -0.444 119.700 120.200 -0.094 0.000 2.333 224 E HA -0.036 4.318 4.350 0.008 0.000 0.198 224 E C 1.931 178.534 176.600 0.005 0.000 1.007 224 E CA 0.486 56.848 56.400 -0.064 0.000 0.845 224 E CB -0.072 29.579 29.700 -0.081 0.000 0.766 224 E HN 0.350 nan 8.360 nan 0.000 0.507 225 V N 1.128 121.051 119.914 0.015 0.000 2.270 225 V HA -0.201 3.923 4.120 0.008 0.000 0.245 225 V C 2.576 178.711 176.094 0.069 0.000 1.043 225 V CA 1.865 64.186 62.300 0.036 0.000 1.014 225 V CB -0.606 31.237 31.823 0.033 0.000 0.645 225 V HN 0.238 nan 8.190 nan 0.000 0.447 226 V N -4.747 115.229 119.914 0.103 0.000 3.052 226 V HA 0.068 4.192 4.120 0.008 0.000 0.254 226 V C 0.763 176.996 176.094 0.230 0.000 1.100 226 V CA 0.440 62.830 62.300 0.150 0.000 1.112 226 V CB -0.018 31.928 31.823 0.206 0.000 0.738 226 V HN 0.599 nan 8.190 nan 0.000 0.469 227 W N 2.321 123.614 121.300 -0.012 0.000 2.330 227 W HA 0.594 5.258 4.660 0.007 0.000 0.286 227 W C -3.365 173.127 176.519 -0.045 0.000 1.019 227 W CA -3.353 53.987 57.345 -0.009 0.000 1.485 227 W CB 0.805 30.251 29.460 -0.024 0.000 1.457 227 W HN 0.095 nan 8.180 nan 0.000 0.359 228 P HA 0.197 nan 4.420 nan 0.000 0.261 228 P C 0.904 178.228 177.300 0.040 0.000 1.183 228 P CA 2.609 65.769 63.100 0.100 0.000 0.761 228 P CB 0.683 32.444 31.700 0.101 0.000 0.785 229 G N 1.986 110.721 108.800 -0.109 0.000 2.217 229 G HA2 -0.316 3.649 3.960 0.008 0.000 0.246 229 G HA3 -0.316 3.649 3.960 0.008 0.000 0.246 229 G C 1.048 175.695 174.900 -0.421 0.000 0.990 229 G CA 0.149 45.138 45.100 -0.185 0.000 0.627 229 G HN 0.500 nan 8.290 nan 0.000 0.522 230 V N 1.945 121.441 119.914 -0.697 0.000 2.392 230 V HA -0.135 3.990 4.120 0.008 0.000 0.249 230 V C 3.091 178.635 176.094 -0.916 0.000 1.059 230 V CA 3.952 65.615 62.300 -1.062 0.000 1.051 230 V CB -0.567 30.519 31.823 -1.228 0.000 0.658 230 V HN 1.158 nan 8.190 nan 0.000 0.455 231 T N -3.292 110.709 114.554 -0.921 0.000 3.098 231 T HA -0.064 4.290 4.350 0.008 0.000 0.266 231 T C 1.502 175.900 174.700 -0.504 0.000 1.145 231 T CA 1.438 62.835 62.100 -1.172 0.000 1.092 231 T CB -0.271 68.139 68.868 -0.764 0.000 0.908 231 T HN 0.457 nan 8.240 nan 0.000 0.526 232 S N 0.793 116.285 115.700 -0.348 0.000 2.557 232 S HA 0.396 4.871 4.470 0.008 0.000 0.223 232 S C 0.562 175.093 174.600 -0.115 0.000 0.969 232 S CA -0.417 57.682 58.200 -0.167 0.000 0.927 232 S CB -0.162 62.960 63.200 -0.129 0.000 0.806 232 S HN 0.440 nan 8.310 nan 0.000 0.489 233 M N 2.154 121.665 119.600 -0.147 0.000 2.238 233 M HA 0.178 4.662 4.480 0.008 0.000 0.347 233 M C -1.657 174.654 176.300 0.018 0.000 1.173 233 M CA -2.005 53.255 55.300 -0.066 0.000 1.147 233 M CB -0.214 32.324 32.600 -0.103 0.000 1.547 233 M HN -0.146 nan 8.290 nan 0.000 0.455 234 P HA -0.204 nan 4.420 nan 0.000 0.217 234 P C 0.329 177.652 177.300 0.038 0.000 1.158 234 P CA 1.653 64.767 63.100 0.023 0.000 0.887 234 P CB 0.174 31.884 31.700 0.017 0.000 0.792 235 D N -3.451 116.991 120.400 0.070 0.000 2.342 235 D HA 0.027 4.672 4.640 0.008 0.000 0.221 235 D C 0.225 176.603 176.300 0.129 0.000 1.101 235 D CA -0.185 53.868 54.000 0.087 0.000 0.837 235 D CB -0.453 40.407 40.800 0.100 0.000 0.938 235 D HN 0.239 nan 8.370 nan 0.000 0.508 236 Y N 2.262 122.553 120.300 -0.015 0.000 2.359 236 Y HA 0.175 4.730 4.550 0.008 0.000 0.330 236 Y C -0.117 175.536 175.900 -0.411 0.000 1.143 236 Y CA -0.098 57.937 58.100 -0.109 0.000 1.318 236 Y CB 0.517 38.912 38.460 -0.109 0.000 1.234 236 Y HN -0.360 nan 8.280 nan 0.000 0.522 237 K N 7.188 126.472 120.400 -1.860 0.000 2.397 237 K HA 0.285 4.610 4.320 0.008 0.000 0.253 237 K C -2.466 173.285 176.600 -1.416 0.000 0.932 237 K CA -2.114 53.401 56.287 -1.287 0.000 0.795 237 K CB 1.582 33.525 32.500 -0.929 0.000 1.159 237 K HN 0.364 nan 8.250 nan 0.000 0.424 238 P HA -0.148 nan 4.420 nan 0.000 0.223 238 P C 0.899 178.036 177.300 -0.271 0.000 1.144 238 P CA 1.145 64.073 63.100 -0.286 0.000 0.783 238 P CB 0.264 31.900 31.700 -0.107 0.000 0.771 239 S N -2.581 112.929 115.700 -0.317 0.000 2.607 239 S HA 0.013 4.487 4.470 0.008 0.000 0.224 239 S C 0.607 175.186 174.600 -0.035 0.000 0.969 239 S CA -0.199 57.908 58.200 -0.154 0.000 0.927 239 S CB -1.056 62.082 63.200 -0.104 0.000 0.772 239 S HN -0.144 nan 8.310 nan 0.000 0.533 240 F N 3.544 123.407 119.950 -0.145 0.000 2.607 240 F HA 0.361 4.893 4.527 0.008 0.000 0.374 240 F C -2.077 173.548 175.800 -0.291 0.000 1.104 240 F CA -2.674 55.272 58.000 -0.090 0.000 1.296 240 F CB -0.582 38.415 39.000 -0.005 0.000 1.085 240 F HN 0.045 nan 8.300 nan 0.000 0.584 241 P HA 0.065 nan 4.420 nan 0.000 0.272 241 P C -0.791 176.063 177.300 -0.744 0.000 1.223 241 P CA -0.254 62.385 63.100 -0.770 0.000 0.784 241 P CB 0.538 31.345 31.700 -1.489 0.000 0.923 242 K N 2.401 122.437 120.400 -0.606 0.000 2.292 242 K HA 0.303 4.627 4.320 0.008 0.000 0.270 242 K C -0.622 175.773 176.600 -0.343 0.000 1.062 242 K CA -0.025 56.054 56.287 -0.346 0.000 0.916 242 K CB 0.262 32.647 32.500 -0.191 0.000 1.166 242 K HN 0.492 nan 8.250 nan 0.000 0.458 243 W N 1.093 122.368 121.300 -0.042 0.000 2.570 243 W HA 0.545 5.210 4.660 0.008 0.000 0.337 243 W C 0.300 176.830 176.519 0.018 0.000 1.067 243 W CA -1.231 56.109 57.345 -0.007 0.000 1.229 243 W CB 1.616 31.086 29.460 0.017 0.000 1.355 243 W HN 0.447 nan 8.180 nan 0.000 0.555 244 A N 3.011 125.989 122.820 0.264 0.000 2.322 244 A HA 0.479 4.803 4.320 0.008 0.000 0.269 244 A C 0.187 177.879 177.584 0.181 0.000 1.094 244 A CA -0.525 51.616 52.037 0.174 0.000 0.807 244 A CB 0.477 19.551 19.000 0.124 0.000 1.047 244 A HN 0.683 nan 8.150 nan 0.000 0.487 245 R N 0.984 121.582 120.500 0.163 0.000 2.539 245 R HA 0.264 4.608 4.340 0.008 0.000 0.275 245 R C -0.383 175.983 176.300 0.109 0.000 1.077 245 R CA -0.060 56.137 56.100 0.162 0.000 1.097 245 R CB 0.394 30.810 30.300 0.192 0.000 1.018 245 R HN 0.850 nan 8.270 nan 0.000 0.483 246 Q N 1.731 121.572 119.800 0.067 0.000 2.215 246 Q HA 0.190 4.535 4.340 0.008 0.000 0.256 246 Q C -0.905 175.110 176.000 0.024 0.000 0.972 246 Q CA -0.930 54.882 55.803 0.015 0.000 0.889 246 Q CB 1.621 30.327 28.738 -0.054 0.000 1.281 246 Q HN 0.599 nan 8.270 nan 0.000 0.456 247 D N 0.901 121.318 120.400 0.029 0.000 2.345 247 D HA 0.013 4.657 4.640 0.008 0.000 0.247 247 D C 0.409 176.727 176.300 0.030 0.000 1.108 247 D CA 0.086 54.138 54.000 0.088 0.000 0.894 247 D CB 0.619 41.457 40.800 0.064 0.000 1.203 247 D HN 0.435 nan 8.370 nan 0.000 0.430 248 F N 0.967 120.882 119.950 -0.058 0.000 2.408 248 F HA -0.175 4.356 4.527 0.008 0.000 0.300 248 F C 2.661 178.396 175.800 -0.108 0.000 1.090 248 F CA 0.754 58.693 58.000 -0.102 0.000 1.427 248 F CB -0.419 38.507 39.000 -0.124 0.000 1.070 248 F HN 0.295 nan 8.300 nan 0.000 0.549 249 S N -0.438 115.295 115.700 0.055 0.000 2.423 249 S HA -0.228 4.247 4.470 0.008 0.000 0.231 249 S C 1.990 176.558 174.600 -0.053 0.000 1.014 249 S CA 1.203 59.402 58.200 -0.002 0.000 0.965 249 S CB -0.449 62.755 63.200 0.007 0.000 0.785 249 S HN 0.523 nan 8.310 nan 0.000 0.495 250 K N 0.870 121.223 120.400 -0.078 0.000 2.211 250 K HA 0.147 4.472 4.320 0.008 0.000 0.201 250 K C 1.794 178.291 176.600 -0.172 0.000 1.052 250 K CA 0.775 56.998 56.287 -0.107 0.000 0.973 250 K CB -0.074 32.369 32.500 -0.095 0.000 0.766 250 K HN 0.271 nan 8.250 nan 0.000 0.466 251 V N 1.199 120.960 119.914 -0.255 0.000 2.307 251 V HA -0.143 3.982 4.120 0.008 0.000 0.245 251 V C 1.603 177.507 176.094 -0.316 0.000 1.045 251 V CA 1.668 63.746 62.300 -0.370 0.000 1.024 251 V CB 0.309 31.716 31.823 -0.693 0.000 0.651 251 V HN 0.410 nan 8.190 nan 0.000 0.449 252 V N -2.717 117.048 119.914 -0.247 0.000 2.771 252 V HA 0.440 4.565 4.120 0.008 0.000 0.355 252 V C -2.617 173.378 176.094 -0.164 0.000 1.289 252 V CA -1.817 60.346 62.300 -0.229 0.000 1.231 252 V CB 0.043 31.692 31.823 -0.290 0.000 1.396 252 V HN 0.335 nan 8.190 nan 0.000 0.628 253 P HA 0.319 nan 4.420 nan 0.000 0.268 253 P C -2.499 174.746 177.300 -0.091 0.000 1.205 253 P CA -0.856 62.190 63.100 -0.090 0.000 0.771 253 P CB 0.517 32.170 31.700 -0.079 0.000 0.858 254 P HA 0.228 nan 4.420 nan 0.000 0.263 254 P C -0.252 177.029 177.300 -0.032 0.000 1.821 254 P CA -0.667 62.407 63.100 -0.044 0.000 1.186 254 P CB 0.110 31.793 31.700 -0.029 0.000 1.623 255 L N 2.272 123.460 121.223 -0.059 0.000 2.525 255 L HA 0.054 4.399 4.340 0.008 0.000 0.278 255 L C 0.509 177.368 176.870 -0.018 0.000 1.218 255 L CA 0.295 55.107 54.840 -0.048 0.000 0.878 255 L CB -0.296 41.669 42.059 -0.158 0.000 1.127 255 L HN 0.117 nan 8.230 nan 0.000 0.492 256 D N 1.768 122.191 120.400 0.039 0.000 2.371 256 D HA 0.019 4.663 4.640 0.008 0.000 0.242 256 D C 0.844 177.158 176.300 0.022 0.000 1.218 256 D CA -0.170 53.859 54.000 0.049 0.000 0.945 256 D CB 0.433 41.292 40.800 0.099 0.000 1.137 256 D HN 0.621 nan 8.370 nan 0.000 0.464 257 E N -0.275 119.941 120.200 0.027 0.000 2.118 257 E HA -0.239 4.116 4.350 0.008 0.000 0.195 257 E C 1.095 177.708 176.600 0.022 0.000 0.992 257 E CA 1.639 58.046 56.400 0.012 0.000 0.804 257 E CB -0.220 29.490 29.700 0.016 0.000 0.741 257 E HN 0.488 nan 8.360 nan 0.000 0.458 258 D N -0.883 119.572 120.400 0.092 0.000 2.097 258 D HA -0.103 4.542 4.640 0.008 0.000 0.195 258 D C 1.851 178.128 176.300 -0.039 0.000 0.989 258 D CA 1.483 55.597 54.000 0.189 0.000 0.827 258 D CB -0.614 40.384 40.800 0.329 0.000 0.966 258 D HN 0.386 nan 8.370 nan 0.000 0.456 259 G N 0.865 109.518 108.800 -0.246 0.000 2.418 259 G HA2 -0.256 3.709 3.960 0.008 0.000 0.217 259 G HA3 -0.256 3.709 3.960 0.008 0.000 0.217 259 G C 1.726 176.368 174.900 -0.432 0.000 1.158 259 G CA 0.300 44.907 45.100 -0.821 0.000 0.771 259 G HN 0.223 nan 8.290 nan 0.000 0.545 260 R N 0.373 120.722 120.500 -0.252 0.000 2.081 260 R HA -0.032 4.313 4.340 0.008 0.000 0.235 260 R C 2.893 179.006 176.300 -0.312 0.000 1.131 260 R CA 1.315 57.288 56.100 -0.211 0.000 0.960 260 R CB -0.536 29.712 30.300 -0.086 0.000 0.856 260 R HN 0.417 nan 8.270 nan 0.000 0.436 261 S N 1.273 116.844 115.700 -0.214 0.000 2.353 261 S HA -0.149 4.325 4.470 0.008 0.000 0.222 261 S C 1.963 176.396 174.600 -0.278 0.000 1.035 261 S CA 1.209 59.307 58.200 -0.169 0.000 1.025 261 S CB -0.189 63.044 63.200 0.055 0.000 0.902 261 S HN 0.249 nan 8.310 nan 0.000 0.440 262 L N 1.371 122.299 121.223 -0.490 0.000 2.017 262 L HA 0.063 4.408 4.340 0.008 0.000 0.208 262 L C 2.230 178.881 176.870 -0.365 0.000 1.073 262 L CA 1.878 56.312 54.840 -0.677 0.000 0.745 262 L CB -1.059 40.397 42.059 -1.006 0.000 0.894 262 L HN 0.465 nan 8.230 nan 0.000 0.432 263 L N -0.862 120.197 121.223 -0.273 0.000 2.042 263 L HA -0.216 4.129 4.340 0.008 0.000 0.210 263 L C 2.716 179.364 176.870 -0.369 0.000 1.076 263 L CA 2.175 56.904 54.840 -0.186 0.000 0.749 263 L CB -1.097 40.842 42.059 -0.200 0.000 0.893 263 L HN 0.506 nan 8.230 nan 0.000 0.432 264 S N -1.037 114.254 115.700 -0.681 0.000 2.353 264 S HA -0.280 4.194 4.470 0.008 0.000 0.222 264 S C 1.925 176.078 174.600 -0.745 0.000 1.035 264 S CA 1.774 59.427 58.200 -0.912 0.000 1.025 264 S CB -0.295 62.326 63.200 -0.966 0.000 0.902 264 S HN 0.710 nan 8.310 nan 0.000 0.440 265 Q N -0.250 119.159 119.800 -0.651 0.000 2.226 265 Q HA -0.013 4.332 4.340 0.008 0.000 0.204 265 Q C 2.136 177.902 176.000 -0.389 0.000 0.975 265 Q CA 1.267 56.654 55.803 -0.694 0.000 0.866 265 Q CB -0.230 28.350 28.738 -0.264 0.000 0.915 265 Q HN 0.615 nan 8.270 nan 0.000 0.440 266 M N -0.175 119.266 119.600 -0.265 0.000 2.447 266 M HA -0.010 4.474 4.480 0.008 0.000 0.264 266 M C 1.220 177.441 176.300 -0.131 0.000 1.095 266 M CA 0.879 56.107 55.300 -0.121 0.000 1.125 266 M CB 0.355 32.911 32.600 -0.073 0.000 1.389 266 M HN 0.142 nan 8.290 nan 0.000 0.459 267 L N -0.951 120.123 121.223 -0.248 0.000 2.700 267 L HA 0.164 4.509 4.340 0.008 0.000 0.234 267 L C 0.066 176.936 176.870 -0.000 0.000 1.156 267 L CA -0.471 54.194 54.840 -0.292 0.000 0.946 267 L CB -0.515 41.332 42.059 -0.353 0.000 1.216 267 L HN 0.145 nan 8.230 nan 0.000 0.493 268 H N -0.611 118.471 119.070 0.020 0.000 3.001 268 H HA -0.049 4.512 4.556 0.008 0.000 0.334 268 H C 0.612 175.961 175.328 0.036 0.000 1.034 268 H CA 0.455 56.511 56.048 0.014 0.000 1.420 268 H CB 0.659 30.422 29.762 0.002 0.000 1.405 268 H HN 0.006 nan 8.280 nan 0.000 0.593 269 Y N 0.634 121.007 120.300 0.122 0.000 2.114 269 Y HA -0.182 4.373 4.550 0.007 0.000 0.284 269 Y C 1.418 176.721 175.900 -0.995 0.000 1.143 269 Y CA 1.533 59.470 58.100 -0.273 0.000 1.135 269 Y CB -0.102 38.313 38.460 -0.075 0.000 0.980 269 Y HN 0.580 nan 8.280 nan 0.000 0.499 270 D N 0.766 120.767 120.400 -0.666 0.000 2.363 270 D HA 0.002 4.646 4.640 0.008 0.000 0.263 270 D C -1.969 174.115 176.300 -0.359 0.000 1.258 270 D CA -1.619 51.873 54.000 -0.847 0.000 0.907 270 D CB 1.170 41.775 40.800 -0.326 0.000 1.107 270 D HN 0.061 nan 8.370 nan 0.000 0.495 271 P HA -0.118 nan 4.420 nan 0.000 0.219 271 P C 0.944 178.253 177.300 0.014 0.000 1.146 271 P CA 0.833 63.900 63.100 -0.055 0.000 0.808 271 P CB 0.248 31.968 31.700 0.032 0.000 0.779 272 N N -0.853 117.856 118.700 0.014 0.000 2.409 272 N HA -0.101 4.643 4.740 0.008 0.000 0.179 272 N C 1.376 176.908 175.510 0.037 0.000 1.032 272 N CA 1.021 54.097 53.050 0.043 0.000 0.898 272 N CB -0.157 38.366 38.487 0.060 0.000 0.971 272 N HN -0.155 nan 8.380 nan 0.000 0.441 273 K N 0.151 120.560 120.400 0.015 0.000 2.334 273 K HA 0.110 4.435 4.320 0.008 0.000 0.195 273 K C 0.286 176.973 176.600 0.146 0.000 1.045 273 K CA -0.028 56.276 56.287 0.028 0.000 1.004 273 K CB 0.034 32.480 32.500 -0.091 0.000 0.837 273 K HN 0.161 nan 8.250 nan 0.000 0.510 274 R N 1.616 122.203 120.500 0.145 0.000 2.585 274 R HA 0.045 4.390 4.340 0.008 0.000 0.275 274 R C 0.188 176.572 176.300 0.140 0.000 1.018 274 R CA -0.016 56.193 56.100 0.182 0.000 1.072 274 R CB 0.086 30.474 30.300 0.148 0.000 0.953 274 R HN 0.064 nan 8.270 nan 0.000 0.419 275 I N 3.282 123.921 120.570 0.115 0.000 2.815 275 I HA -0.094 4.080 4.170 0.008 0.000 0.291 275 I C 0.334 176.515 176.117 0.107 0.000 1.209 275 I CA 0.579 61.941 61.300 0.103 0.000 1.431 275 I CB 0.721 38.767 38.000 0.076 0.000 1.351 275 I HN 0.817 nan 8.210 nan 0.000 0.585 276 S N 5.700 121.466 115.700 0.111 0.000 2.652 276 S HA 0.471 4.945 4.470 0.008 0.000 0.270 276 S C 0.992 175.669 174.600 0.129 0.000 1.243 276 S CA -0.223 58.049 58.200 0.120 0.000 0.999 276 S CB 1.654 64.918 63.200 0.106 0.000 0.973 276 S HN 0.807 nan 8.310 nan 0.000 0.544 277 A N 1.370 124.283 122.820 0.154 0.000 1.902 277 A HA -0.074 4.250 4.320 0.008 0.000 0.217 277 A C 2.109 179.734 177.584 0.068 0.000 1.181 277 A CA 1.978 54.075 52.037 0.100 0.000 0.623 277 A CB -1.060 17.985 19.000 0.075 0.000 0.818 277 A HN 0.866 nan 8.150 nan 0.000 0.443 278 K N 0.149 120.597 120.400 0.080 0.000 2.026 278 K HA -0.012 4.312 4.320 0.008 0.000 0.208 278 K C 2.001 178.657 176.600 0.094 0.000 1.048 278 K CA 1.717 58.044 56.287 0.067 0.000 0.929 278 K CB -0.577 31.964 32.500 0.068 0.000 0.713 278 K HN 0.331 nan 8.250 nan 0.000 0.439 279 A N 0.367 123.253 122.820 0.109 0.000 1.930 279 A HA -0.014 4.311 4.320 0.008 0.000 0.217 279 A C 2.339 180.034 177.584 0.185 0.000 1.175 279 A CA 1.873 53.989 52.037 0.131 0.000 0.627 279 A CB -0.985 18.087 19.000 0.120 0.000 0.815 279 A HN 0.415 nan 8.150 nan 0.000 0.443 280 A N -0.165 122.766 122.820 0.187 0.000 1.933 280 A HA -0.050 4.275 4.320 0.008 0.000 0.218 280 A C 2.079 179.913 177.584 0.416 0.000 1.175 280 A CA 1.410 53.611 52.037 0.272 0.000 0.628 280 A CB -0.608 18.517 19.000 0.207 0.000 0.814 280 A HN 0.481 nan 8.150 nan 0.000 0.444 281 L N -1.083 120.281 121.223 0.234 0.000 2.187 281 L HA -0.192 4.152 4.340 0.008 0.000 0.213 281 L C 2.680 179.785 176.870 0.391 0.000 1.100 281 L CA 0.951 55.908 54.840 0.194 0.000 0.765 281 L CB -0.311 41.746 42.059 -0.002 0.000 0.904 281 L HN 0.457 nan 8.230 nan 0.000 0.437 282 A N -2.422 120.592 122.820 0.323 0.000 2.275 282 A HA -0.036 4.289 4.320 0.008 0.000 0.212 282 A C 0.947 178.706 177.584 0.292 0.000 1.201 282 A CA -0.182 52.017 52.037 0.271 0.000 0.843 282 A CB -0.515 18.587 19.000 0.169 0.000 0.873 282 A HN 0.308 nan 8.150 nan 0.000 0.492 283 H N 0.820 120.070 119.070 0.299 0.000 2.897 283 H HA 0.071 4.632 4.556 0.008 0.000 0.347 283 H C -1.772 173.640 175.328 0.140 0.000 1.068 283 H CA -0.970 55.191 56.048 0.188 0.000 1.426 283 H CB 1.072 30.925 29.762 0.150 0.000 1.410 283 H HN 0.002 nan 8.280 nan 0.000 0.597 284 P HA -0.170 nan 4.420 nan 0.000 0.222 284 P C 1.313 178.670 177.300 0.095 0.000 1.142 284 P CA 0.796 63.863 63.100 -0.055 0.000 0.788 284 P CB -0.208 31.392 31.700 -0.166 0.000 0.767 285 F N -0.469 119.531 119.950 0.085 0.000 2.202 285 F HA -0.128 4.404 4.527 0.007 0.000 0.301 285 F C 1.366 176.939 175.800 -0.379 0.000 1.082 285 F CA 1.261 59.137 58.000 -0.206 0.000 1.313 285 F CB -0.610 38.093 39.000 -0.496 0.000 1.024 285 F HN -0.173 nan 8.300 nan 0.000 0.495 286 F N -0.064 119.920 119.950 0.056 0.000 2.732 286 F HA 0.098 4.629 4.527 0.007 0.000 0.303 286 F C 2.275 177.950 175.800 -0.210 0.000 1.110 286 F CA 0.035 57.923 58.000 -0.186 0.000 1.355 286 F CB -1.124 37.812 39.000 -0.107 0.000 1.081 286 F HN 0.055 nan 8.300 nan 0.000 0.565 287 Q N 1.491 121.278 119.800 -0.020 0.000 2.152 287 Q HA -0.219 4.126 4.340 0.008 0.000 0.206 287 Q C 0.599 176.549 176.000 -0.083 0.000 0.985 287 Q CA 2.053 57.835 55.803 -0.035 0.000 0.863 287 Q CB -0.203 28.518 28.738 -0.030 0.000 0.904 287 Q HN 0.505 nan 8.270 nan 0.000 0.422 288 D N -0.503 119.820 120.400 -0.129 0.000 2.559 288 D HA 0.069 4.714 4.640 0.008 0.000 0.234 288 D C 0.186 176.382 176.300 -0.172 0.000 1.226 288 D CA -0.380 53.540 54.000 -0.133 0.000 0.830 288 D CB -0.230 40.499 40.800 -0.119 0.000 1.028 288 D HN -0.040 nan 8.370 nan 0.000 0.492 289 V N 1.226 121.012 119.914 -0.213 0.000 2.843 289 V HA 0.418 4.543 4.120 0.008 0.000 0.305 289 V C 0.392 176.359 176.094 -0.212 0.000 1.065 289 V CA 0.791 62.937 62.300 -0.256 0.000 1.116 289 V CB 0.959 32.513 31.823 -0.448 0.000 0.968 289 V HN 0.642 nan 8.190 nan 0.000 0.487 290 T N 3.077 117.535 114.554 -0.159 0.000 2.716 290 T HA 0.486 4.841 4.350 0.008 0.000 0.286 290 T C -0.674 173.985 174.700 -0.070 0.000 1.052 290 T CA -0.866 61.172 62.100 -0.104 0.000 1.024 290 T CB 1.642 70.461 68.868 -0.081 0.000 1.349 290 T HN 0.656 nan 8.240 nan 0.000 0.525 291 K N 1.859 122.235 120.400 -0.041 0.000 2.624 291 K HA 0.449 4.774 4.320 0.008 0.000 0.200 291 K C -2.594 173.993 176.600 -0.023 0.000 1.036 291 K CA -1.653 54.625 56.287 -0.015 0.000 1.029 291 K CB 0.370 32.879 32.500 0.015 0.000 1.317 291 K HN 0.419 nan 8.250 nan 0.000 0.555 292 P HA 0.055 nan 4.420 nan 0.000 0.274 292 P C -0.949 176.334 177.300 -0.028 0.000 1.260 292 P CA -0.683 62.392 63.100 -0.042 0.000 0.793 292 P CB 0.655 32.317 31.700 -0.063 0.000 1.048 293 V N -2.573 117.336 119.914 -0.008 0.000 2.495 293 V HA 0.607 4.731 4.120 0.008 0.000 0.298 293 V C -2.260 173.856 176.094 0.037 0.000 1.031 293 V CA -2.252 60.056 62.300 0.014 0.000 0.871 293 V CB 0.988 32.826 31.823 0.025 0.000 0.988 293 V HN 0.479 nan 8.190 nan 0.000 0.432 294 P HA 0.239 nan 4.420 nan 0.000 0.274 294 P C -0.821 176.592 177.300 0.189 0.000 1.246 294 P CA -0.201 62.962 63.100 0.104 0.000 0.795 294 P CB 0.652 32.295 31.700 -0.096 0.000 1.006 295 H N 1.617 120.788 119.070 0.167 0.000 2.641 295 H HA 0.380 4.941 4.556 0.008 0.000 0.295 295 H C -0.744 174.696 175.328 0.187 0.000 1.070 295 H CA -0.582 55.545 56.048 0.132 0.000 1.257 295 H CB 0.242 30.072 29.762 0.113 0.000 1.393 295 H HN 0.252 nan 8.280 nan 0.000 0.464 296 L N 5.047 126.227 121.223 -0.072 0.000 2.322 296 L HA 0.393 4.738 4.340 0.008 0.000 0.281 296 L C 0.115 176.880 176.870 -0.176 0.000 1.014 296 L CA -0.962 53.842 54.840 -0.060 0.000 0.815 296 L CB 1.710 43.737 42.059 -0.054 0.000 1.247 296 L HN 0.407 nan 8.230 nan 0.000 0.421 297 R N 4.111 124.547 120.500 -0.106 0.000 2.239 297 R HA 0.584 4.928 4.340 0.008 0.000 0.332 297 R C -0.724 175.562 176.300 -0.023 0.000 0.988 297 R CA -0.409 55.632 56.100 -0.099 0.000 0.859 297 R CB 0.530 30.784 30.300 -0.077 0.000 1.148 297 R HN 0.554 nan 8.270 nan 0.000 0.482 298 L N 0.000 121.209 121.223 -0.023 0.000 2.949 298 L HA 0.000 4.345 4.340 0.008 0.000 0.249 298 L CA 0.000 54.856 54.840 0.026 0.000 0.813 298 L CB 0.000 42.066 42.059 0.011 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502