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 1so0_1_A DATA FIRST_RESID -1 DATA SEQUENCE GHMASVTRAV FGELPSGGGT VEKFQLQSDL LRVDIISWGC TITALEVKDR DATA SEQUENCE QGRASDVVLG FAELEGYLQK QPYFGAVIGR VANRIAKGTF KVDGKEYHLA DATA SEQUENCE INKEPNSLHG GVRGFDKVLW TPRVLSNGVQ FSRISPDGEE GYPGELKVWV DATA SEQUENCE TYTLDGGELI VNYRAQASQA TPVNLTNHSY FNLAGQASPN INDHEVTIEA DATA SEQUENCE DTYLPVDETL IPTGEVAPVQ GTAFDLRKPV ELGKHLQDFH LNGFDHNFCL DATA SEQUENCE KGSKEKHFCA RVHHAASGRV LEVYTTQPGV QFYTGNFLDG TLKGKNGAVY DATA SEQUENCE PKHSGFCLET QNWPDAVNQP RFPPVLLRPG EEYDHTTWFK FSVA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.935 3.960 -0.041 0.000 0.244 -1 G C 0.000 175.042 174.900 0.236 0.000 0.946 -1 G CA 0.000 45.147 45.100 0.078 0.000 0.502 0 H N 1.422 120.516 119.070 0.041 0.000 2.505 0 H HA 0.579 5.110 4.556 -0.042 0.000 0.355 0 H C 0.604 175.957 175.328 0.042 0.000 1.179 0 H CA -0.867 55.203 56.048 0.037 0.000 1.343 0 H CB 1.304 31.084 29.762 0.031 0.000 1.501 0 H HN 0.521 nan 8.280 nan 0.000 0.569 1 M N 1.251 120.952 119.600 0.169 0.000 2.217 1 M HA 0.347 4.802 4.480 -0.041 0.000 0.354 1 M C 0.121 176.483 176.300 0.102 0.000 1.225 1 M CA -0.187 55.175 55.300 0.103 0.000 1.137 1 M CB 0.455 33.089 32.600 0.057 0.000 1.576 1 M HN 0.715 nan 8.290 nan 0.000 0.461 2 A N 3.111 125.983 122.820 0.086 0.000 2.351 2 A HA 0.591 4.886 4.320 -0.041 0.000 0.257 2 A C -0.179 177.443 177.584 0.062 0.000 1.087 2 A CA -0.256 51.827 52.037 0.077 0.000 0.798 2 A CB -0.015 19.029 19.000 0.073 0.000 1.033 2 A HN 0.887 nan 8.150 nan 0.000 0.488 3 S N -0.036 115.700 115.700 0.060 0.000 2.578 3 S HA 0.719 5.165 4.470 -0.041 0.000 0.301 3 S C -0.646 173.987 174.600 0.056 0.000 1.091 3 S CA -0.666 57.566 58.200 0.052 0.000 1.032 3 S CB 1.479 64.708 63.200 0.049 0.000 1.064 3 S HN 0.821 nan 8.310 nan 0.000 0.508 4 V N 2.183 122.132 119.914 0.060 0.000 2.540 4 V HA 0.719 4.814 4.120 -0.041 0.000 0.302 4 V C 0.114 176.258 176.094 0.084 0.000 1.035 4 V CA -0.568 61.780 62.300 0.081 0.000 0.873 4 V CB 1.490 33.367 31.823 0.089 0.000 0.992 4 V HN 1.169 nan 8.190 nan 0.000 0.428 5 T N 2.142 116.745 114.554 0.082 0.000 2.908 5 T HA 0.844 5.169 4.350 -0.041 0.000 0.290 5 T C -0.586 174.125 174.700 0.018 0.000 1.034 5 T CA -1.007 61.123 62.100 0.049 0.000 1.010 5 T CB 2.283 71.164 68.868 0.021 0.000 1.068 5 T HN 0.874 nan 8.240 nan 0.000 0.481 6 R N 0.438 120.909 120.500 -0.049 0.000 2.837 6 R HA 0.912 5.227 4.340 -0.041 0.000 0.271 6 R C -1.429 174.747 176.300 -0.207 0.000 0.993 6 R CA -1.260 54.680 56.100 -0.266 0.000 0.931 6 R CB 1.856 31.956 30.300 -0.333 0.000 1.206 6 R HN 0.963 nan 8.270 nan 0.000 0.474 7 A N 1.257 123.916 122.820 -0.269 0.000 2.601 7 A HA 0.481 4.776 4.320 -0.041 0.000 0.291 7 A C -1.237 176.286 177.584 -0.102 0.000 1.075 7 A CA -0.807 51.154 52.037 -0.128 0.000 0.671 7 A CB 1.748 20.713 19.000 -0.059 0.000 1.277 7 A HN 0.399 nan 8.150 nan 0.000 0.417 8 V N 1.424 121.321 119.914 -0.028 0.000 2.555 8 V HA 0.226 4.322 4.120 -0.041 0.000 0.286 8 V C 0.748 176.896 176.094 0.089 0.000 1.044 8 V CA 0.659 62.971 62.300 0.019 0.000 1.026 8 V CB 0.780 32.609 31.823 0.011 0.000 0.981 8 V HN 0.943 nan 8.190 nan 0.000 0.480 9 F N 3.494 123.416 119.950 -0.047 0.000 2.490 9 F HA 0.632 5.137 4.527 -0.037 0.000 0.280 9 F C 1.052 176.840 175.800 -0.021 0.000 1.030 9 F CA 0.755 58.739 58.000 -0.027 0.000 1.367 9 F CB 0.396 39.388 39.000 -0.013 0.000 1.131 9 F HN 0.582 nan 8.300 nan 0.000 0.632 10 G N -0.244 108.541 108.800 -0.025 0.000 2.606 10 G HA2 0.469 4.404 3.960 -0.041 0.000 0.300 10 G HA3 0.469 4.404 3.960 -0.041 0.000 0.300 10 G C -1.957 172.908 174.900 -0.060 0.000 1.360 10 G CA -0.562 44.440 45.100 -0.163 0.000 0.783 10 G HN -0.027 nan 8.290 nan 0.000 0.484 11 E N -0.416 119.726 120.200 -0.096 0.000 2.263 11 E HA 0.574 4.899 4.350 -0.041 0.000 0.268 11 E C -0.593 175.944 176.600 -0.104 0.000 0.884 11 E CA -0.582 55.778 56.400 -0.066 0.000 0.766 11 E CB 1.532 31.198 29.700 -0.055 0.000 1.196 11 E HN 0.464 nan 8.360 nan 0.000 0.416 12 L N 5.833 126.999 121.223 -0.096 0.000 2.426 12 L HA 0.370 4.686 4.340 -0.041 0.000 0.271 12 L C -1.735 175.078 176.870 -0.095 0.000 1.169 12 L CA -1.659 53.095 54.840 -0.143 0.000 0.836 12 L CB 0.122 42.103 42.059 -0.129 0.000 1.112 12 L HN 0.490 nan 8.230 nan 0.000 0.465 13 P HA 0.011 nan 4.420 nan 0.000 0.271 13 P C 0.196 177.472 177.300 -0.040 0.000 1.244 13 P CA -0.231 62.826 63.100 -0.072 0.000 0.793 13 P CB 0.554 32.207 31.700 -0.078 0.000 0.984 14 S N -0.690 114.994 115.700 -0.026 0.000 3.533 14 S HA -0.150 4.295 4.470 -0.041 0.000 0.347 14 S C 1.024 175.623 174.600 -0.002 0.000 1.101 14 S CA 1.103 59.297 58.200 -0.010 0.000 1.009 14 S CB -2.247 60.953 63.200 -0.000 0.000 0.916 14 S HN 1.171 nan 8.310 nan 0.000 0.496 15 G N -0.041 108.754 108.800 -0.008 0.000 2.395 15 G HA2 -0.221 3.715 3.960 -0.041 0.000 0.300 15 G HA3 -0.221 3.715 3.960 -0.041 0.000 0.300 15 G C 0.821 175.730 174.900 0.015 0.000 0.998 15 G CA 0.455 45.555 45.100 0.001 0.000 1.046 15 G HN 1.389 nan 8.290 nan 0.000 0.513 16 G N -0.748 108.060 108.800 0.014 0.000 2.679 16 G HA2 0.553 4.488 3.960 -0.041 0.000 0.212 16 G HA3 0.553 4.488 3.960 -0.041 0.000 0.212 16 G C 1.140 176.082 174.900 0.070 0.000 1.137 16 G CA 1.272 46.400 45.100 0.048 0.000 0.787 16 G HN 2.093 nan 8.290 nan 0.000 0.534 17 G N -1.845 106.984 108.800 0.048 0.000 2.459 17 G HA2 0.168 4.103 3.960 -0.041 0.000 0.685 17 G HA3 0.168 4.103 3.960 -0.041 0.000 0.685 17 G C -0.573 174.367 174.900 0.066 0.000 1.303 17 G CA -0.515 44.627 45.100 0.070 0.000 0.907 17 G HN 0.384 nan 8.290 nan 0.000 0.632 18 T N 0.443 115.044 114.554 0.079 0.000 2.817 18 T HA 0.520 4.845 4.350 -0.041 0.000 0.293 18 T C 0.505 175.286 174.700 0.136 0.000 0.964 18 T CA -0.229 61.919 62.100 0.080 0.000 1.085 18 T CB 1.515 70.426 68.868 0.072 0.000 0.921 18 T HN 0.844 nan 8.240 nan 0.000 0.502 19 V N 4.347 124.345 119.914 0.140 0.000 2.394 19 V HA 0.330 4.425 4.120 -0.041 0.000 0.282 19 V C 0.290 176.513 176.094 0.215 0.000 1.031 19 V CA -0.675 61.759 62.300 0.223 0.000 0.881 19 V CB 1.463 33.437 31.823 0.252 0.000 0.982 19 V HN 0.851 nan 8.190 nan 0.000 0.451 20 E N 3.056 123.382 120.200 0.210 0.000 2.227 20 E HA 0.536 4.862 4.350 -0.041 0.000 0.268 20 E C -0.686 175.874 176.600 -0.066 0.000 0.990 20 E CA -0.902 55.508 56.400 0.016 0.000 0.856 20 E CB 2.146 31.715 29.700 -0.219 0.000 1.159 20 E HN 0.534 nan 8.360 nan 0.000 0.401 21 K N 2.022 122.246 120.400 -0.293 0.000 2.323 21 K HA 0.374 4.669 4.320 -0.041 0.000 0.259 21 K C -1.654 174.663 176.600 -0.472 0.000 0.947 21 K CA -0.457 55.663 56.287 -0.278 0.000 0.819 21 K CB 0.623 32.999 32.500 -0.205 0.000 1.109 21 K HN 0.276 nan 8.250 nan 0.000 0.429 22 F N 2.643 122.589 119.950 -0.006 0.000 2.444 22 F HA 0.284 4.785 4.527 -0.043 0.000 0.342 22 F C 0.057 175.839 175.800 -0.029 0.000 1.121 22 F CA -0.595 57.406 58.000 0.002 0.000 0.997 22 F CB 1.971 40.984 39.000 0.022 0.000 1.130 22 F HN 0.457 nan 8.300 nan 0.000 0.454 23 Q N 4.978 124.840 119.800 0.102 0.000 2.333 23 Q HA 0.575 4.890 4.340 -0.041 0.000 0.265 23 Q C -1.883 174.157 176.000 0.068 0.000 0.989 23 Q CA -0.591 55.243 55.803 0.053 0.000 0.842 23 Q CB 1.221 29.968 28.738 0.016 0.000 1.262 23 Q HN 0.738 nan 8.270 nan 0.000 0.451 24 L N 3.542 124.796 121.223 0.053 0.000 2.296 24 L HA 0.540 4.855 4.340 -0.041 0.000 0.286 24 L C -0.514 176.383 176.870 0.045 0.000 1.023 24 L CA -0.615 54.258 54.840 0.056 0.000 0.812 24 L CB 1.515 43.609 42.059 0.059 0.000 1.223 24 L HN 0.738 nan 8.230 nan 0.000 0.421 25 Q N 2.184 122.013 119.800 0.049 0.000 2.331 25 Q HA 0.540 4.855 4.340 -0.041 0.000 0.272 25 Q C -0.925 175.107 176.000 0.054 0.000 1.062 25 Q CA -0.407 55.422 55.803 0.043 0.000 0.806 25 Q CB 2.764 31.522 28.738 0.034 0.000 1.312 25 Q HN 0.840 nan 8.270 nan 0.000 0.431 26 S N 0.958 116.688 115.700 0.050 0.000 2.823 26 S HA 0.365 4.811 4.470 -0.041 0.000 0.316 26 S C 0.298 174.913 174.600 0.025 0.000 1.116 26 S CA -0.156 58.080 58.200 0.061 0.000 0.911 26 S CB 0.844 64.087 63.200 0.072 0.000 1.276 26 S HN 0.768 nan 8.310 nan 0.000 0.565 27 D N -0.079 120.310 120.400 -0.018 0.000 2.363 27 D HA 0.038 4.653 4.640 -0.041 0.000 0.220 27 D C 1.401 177.666 176.300 -0.059 0.000 0.994 27 D CA 0.531 54.479 54.000 -0.086 0.000 0.890 27 D CB -0.305 40.321 40.800 -0.290 0.000 0.906 27 D HN 0.482 nan 8.370 nan 0.000 0.530 28 L N -1.151 120.059 121.223 -0.022 0.000 2.600 28 L HA 0.307 4.622 4.340 -0.041 0.000 0.213 28 L C 0.840 177.709 176.870 -0.002 0.000 1.045 28 L CA 0.120 54.958 54.840 -0.003 0.000 0.863 28 L CB 0.467 42.542 42.059 0.027 0.000 1.189 28 L HN -0.109 nan 8.230 nan 0.000 0.484 29 L N -0.412 120.817 121.223 0.009 0.000 2.309 29 L HA 0.543 4.858 4.340 -0.041 0.000 0.261 29 L C -0.654 176.211 176.870 -0.009 0.000 1.021 29 L CA -0.632 54.196 54.840 -0.019 0.000 0.823 29 L CB 2.609 44.668 42.059 0.000 0.000 1.366 29 L HN -0.012 nan 8.230 nan 0.000 0.423 30 R N 1.079 121.560 120.500 -0.032 0.000 2.483 30 R HA 0.660 4.975 4.340 -0.041 0.000 0.303 30 R C -1.922 174.362 176.300 -0.026 0.000 0.987 30 R CA -0.416 55.675 56.100 -0.016 0.000 0.881 30 R CB 1.875 32.166 30.300 -0.016 0.000 1.177 30 R HN 0.418 nan 8.270 nan 0.000 0.451 31 V N 3.666 123.575 119.914 -0.009 0.000 2.495 31 V HA 0.371 4.466 4.120 -0.041 0.000 0.298 31 V C -0.678 175.395 176.094 -0.035 0.000 1.031 31 V CA -0.880 61.405 62.300 -0.024 0.000 0.871 31 V CB 1.910 33.730 31.823 -0.004 0.000 0.988 31 V HN 0.703 nan 8.190 nan 0.000 0.432 32 D N 4.286 124.648 120.400 -0.064 0.000 2.278 32 D HA 0.746 5.362 4.640 -0.041 0.000 0.245 32 D C -0.626 175.594 176.300 -0.133 0.000 1.052 32 D CA 0.012 53.966 54.000 -0.078 0.000 0.834 32 D CB 2.202 42.950 40.800 -0.087 0.000 1.194 32 D HN 0.389 nan 8.370 nan 0.000 0.481 33 I N 2.192 122.706 120.570 -0.094 0.000 2.656 33 I HA 0.407 4.552 4.170 -0.041 0.000 0.292 33 I C -0.308 175.818 176.117 0.015 0.000 1.144 33 I CA -1.058 60.161 61.300 -0.134 0.000 1.038 33 I CB 2.309 40.195 38.000 -0.190 0.000 1.244 33 I HN 0.235 nan 8.210 nan 0.000 0.420 34 I N 0.900 121.393 120.570 -0.129 0.000 2.562 34 I HA 0.458 4.603 4.170 -0.041 0.000 0.301 34 I C 0.985 177.075 176.117 -0.045 0.000 1.003 34 I CA -0.469 60.814 61.300 -0.028 0.000 1.127 34 I CB 2.242 40.102 38.000 -0.233 0.000 1.304 34 I HN 0.694 nan 8.210 nan 0.000 0.446 35 S N 3.185 119.044 115.700 0.265 0.000 2.595 35 S HA -0.071 4.374 4.470 -0.041 0.000 0.235 35 S C 0.357 175.091 174.600 0.223 0.000 0.974 35 S CA -0.103 58.273 58.200 0.293 0.000 0.942 35 S CB -0.234 63.345 63.200 0.632 0.000 0.766 35 S HN 0.804 nan 8.310 nan 0.000 0.536 36 W N 2.353 123.648 121.300 -0.008 0.000 2.357 36 W HA 0.440 5.079 4.660 -0.035 0.000 0.317 36 W C 0.705 177.190 176.519 -0.057 0.000 1.101 36 W CA -0.044 57.327 57.345 0.042 0.000 1.380 36 W CB 0.220 29.714 29.460 0.057 0.000 1.266 36 W HN 0.457 nan 8.180 nan 0.000 0.419 37 G N 4.607 113.184 108.800 -0.371 0.000 2.225 37 G HA2 -0.359 3.576 3.960 -0.041 0.000 0.267 37 G HA3 -0.359 3.576 3.960 -0.041 0.000 0.267 37 G C 0.525 175.076 174.900 -0.581 0.000 1.024 37 G CA -0.067 44.779 45.100 -0.423 0.000 0.784 37 G HN 1.082 nan 8.290 nan 0.000 0.507 38 C N -0.555 118.206 119.300 -0.899 0.000 3.860 38 C HA -0.170 4.265 4.460 -0.041 0.000 0.292 38 C C 1.412 176.106 174.990 -0.494 0.000 1.445 38 C CA 0.813 59.214 59.018 -1.028 0.000 2.040 38 C CB -2.903 24.261 27.740 -0.960 0.000 1.314 38 C HN 0.951 nan 8.230 nan 0.000 0.678 39 T N 1.524 115.839 114.554 -0.398 0.000 2.769 39 T HA 0.368 4.693 4.350 -0.041 0.000 0.293 39 T C 0.593 175.125 174.700 -0.279 0.000 0.931 39 T CA 0.199 62.137 62.100 -0.270 0.000 1.139 39 T CB 0.526 69.207 68.868 -0.313 0.000 0.881 39 T HN 0.398 nan 8.240 nan 0.000 0.532 40 I N 3.284 123.739 120.570 -0.193 0.000 2.471 40 I HA 0.056 4.201 4.170 -0.041 0.000 0.286 40 I C 1.465 177.515 176.117 -0.112 0.000 1.079 40 I CA 0.039 61.220 61.300 -0.199 0.000 1.398 40 I CB 1.068 38.977 38.000 -0.151 0.000 1.403 40 I HN 0.658 nan 8.210 nan 0.000 0.530 41 T N 4.840 119.321 114.554 -0.122 0.000 3.023 41 T HA 0.343 4.668 4.350 -0.041 0.000 0.249 41 T C 0.224 174.928 174.700 0.007 0.000 1.050 41 T CA 0.194 62.279 62.100 -0.025 0.000 1.088 41 T CB 0.328 69.099 68.868 -0.162 0.000 0.946 41 T HN 0.754 nan 8.240 nan 0.000 0.480 42 A N 0.550 123.346 122.820 -0.039 0.000 2.604 42 A HA 0.762 5.057 4.320 -0.041 0.000 0.295 42 A C -2.067 175.488 177.584 -0.048 0.000 1.067 42 A CA -0.571 51.449 52.037 -0.029 0.000 0.683 42 A CB 1.138 20.129 19.000 -0.016 0.000 1.281 42 A HN 0.290 nan 8.150 nan 0.000 0.407 43 L N 1.433 122.626 121.223 -0.051 0.000 2.611 43 L HA 0.408 4.723 4.340 -0.041 0.000 0.263 43 L C -0.944 175.857 176.870 -0.116 0.000 0.969 43 L CA -0.047 54.743 54.840 -0.082 0.000 0.894 43 L CB 1.531 43.556 42.059 -0.055 0.000 1.229 43 L HN 0.899 nan 8.230 nan 0.000 0.416 44 E N 3.553 123.685 120.200 -0.113 0.000 2.146 44 E HA 0.549 4.875 4.350 -0.041 0.000 0.282 44 E C -1.191 175.312 176.600 -0.162 0.000 0.989 44 E CA -0.447 55.889 56.400 -0.107 0.000 0.799 44 E CB 2.278 31.945 29.700 -0.056 0.000 1.088 44 E HN 0.243 nan 8.360 nan 0.000 0.397 45 V N 3.112 122.925 119.914 -0.168 0.000 2.925 45 V HA 0.310 4.405 4.120 -0.041 0.000 0.311 45 V C -0.325 175.731 176.094 -0.063 0.000 1.104 45 V CA -1.154 61.040 62.300 -0.177 0.000 0.954 45 V CB 2.161 33.786 31.823 -0.330 0.000 1.022 45 V HN 0.560 nan 8.190 nan 0.000 0.427 46 K N 2.051 122.438 120.400 -0.023 0.000 2.144 46 K HA 0.443 4.738 4.320 -0.041 0.000 0.270 46 K C -0.367 176.259 176.600 0.043 0.000 1.005 46 K CA -0.544 55.750 56.287 0.013 0.000 0.932 46 K CB 0.763 33.273 32.500 0.016 0.000 1.021 46 K HN 0.918 nan 8.250 nan 0.000 0.462 47 D N 0.626 121.055 120.400 0.047 0.000 2.507 47 D HA 0.093 4.708 4.640 -0.041 0.000 0.280 47 D C 0.518 176.851 176.300 0.055 0.000 1.219 47 D CA -0.459 53.580 54.000 0.066 0.000 1.085 47 D CB 0.357 41.198 40.800 0.069 0.000 1.134 47 D HN 0.398 nan 8.370 nan 0.000 0.583 48 R N -0.986 119.547 120.500 0.054 0.000 2.237 48 R HA -0.046 4.269 4.340 -0.041 0.000 0.219 48 R C 1.807 178.126 176.300 0.033 0.000 1.080 48 R CA 0.963 57.089 56.100 0.043 0.000 0.995 48 R CB -0.519 29.805 30.300 0.040 0.000 0.875 48 R HN 0.458 nan 8.270 nan 0.000 0.462 49 Q N 0.068 119.886 119.800 0.031 0.000 2.432 49 Q HA 0.098 4.413 4.340 -0.041 0.000 0.205 49 Q C 0.736 176.749 176.000 0.022 0.000 0.945 49 Q CA 0.590 56.408 55.803 0.024 0.000 0.924 49 Q CB 0.762 29.514 28.738 0.024 0.000 1.016 49 Q HN 0.632 nan 8.270 nan 0.000 0.503 50 G N 1.395 110.210 108.800 0.024 0.000 2.159 50 G HA2 -0.230 3.706 3.960 -0.041 0.000 0.227 50 G HA3 -0.230 3.706 3.960 -0.041 0.000 0.227 50 G C -0.163 174.746 174.900 0.016 0.000 0.986 50 G CA -0.479 44.632 45.100 0.018 0.000 0.651 50 G HN 0.137 nan 8.290 nan 0.000 0.523 51 R N 0.514 121.026 120.500 0.021 0.000 2.298 51 R HA 0.594 4.909 4.340 -0.041 0.000 0.310 51 R C 0.407 176.717 176.300 0.016 0.000 1.068 51 R CA 0.374 56.485 56.100 0.019 0.000 0.957 51 R CB 1.291 31.605 30.300 0.024 0.000 1.003 51 R HN 0.497 nan 8.270 nan 0.000 0.454 52 A N 2.440 125.265 122.820 0.007 0.000 2.289 52 A HA 0.457 4.752 4.320 -0.041 0.000 0.298 52 A C -0.380 177.203 177.584 -0.002 0.000 1.208 52 A CA -0.397 51.637 52.037 -0.004 0.000 0.845 52 A CB 0.740 19.733 19.000 -0.012 0.000 1.125 52 A HN 0.683 nan 8.150 nan 0.000 0.517 53 S N 1.164 116.859 115.700 -0.008 0.000 2.568 53 S HA 0.459 4.904 4.470 -0.041 0.000 0.293 53 S C -1.035 173.553 174.600 -0.020 0.000 1.089 53 S CA -0.731 57.468 58.200 -0.001 0.000 0.945 53 S CB 1.627 64.836 63.200 0.016 0.000 1.077 53 S HN 0.773 nan 8.310 nan 0.000 0.485 54 D N 1.684 122.078 120.400 -0.010 0.000 2.325 54 D HA 0.225 4.840 4.640 -0.041 0.000 0.251 54 D C 0.722 177.021 176.300 -0.002 0.000 1.196 54 D CA -0.570 53.419 54.000 -0.019 0.000 0.866 54 D CB 0.957 41.755 40.800 -0.003 0.000 1.101 54 D HN 0.341 nan 8.370 nan 0.000 0.476 55 V N 2.330 122.240 119.914 -0.005 0.000 3.331 55 V HA 0.337 4.432 4.120 -0.041 0.000 0.332 55 V C 0.213 176.341 176.094 0.058 0.000 1.341 55 V CA -0.403 61.930 62.300 0.055 0.000 1.218 55 V CB -0.067 31.820 31.823 0.106 0.000 1.152 55 V HN 0.269 nan 8.190 nan 0.000 0.445 56 V N 1.945 121.851 119.914 -0.014 0.000 2.588 56 V HA 0.465 4.560 4.120 -0.041 0.000 0.304 56 V C -0.041 175.993 176.094 -0.101 0.000 1.042 56 V CA -0.747 61.490 62.300 -0.105 0.000 0.877 56 V CB 2.327 34.070 31.823 -0.133 0.000 0.996 56 V HN 0.417 nan 8.190 nan 0.000 0.425 57 L N 5.054 126.172 121.223 -0.175 0.000 2.439 57 L HA 0.719 5.034 4.340 -0.041 0.000 0.269 57 L C 0.864 177.660 176.870 -0.123 0.000 1.179 57 L CA 0.637 55.320 54.840 -0.262 0.000 0.828 57 L CB 0.566 42.349 42.059 -0.459 0.000 1.106 57 L HN 0.855 nan 8.230 nan 0.000 0.467 58 G N 1.630 110.227 108.800 -0.338 0.000 2.321 58 G HA2 0.414 4.349 3.960 -0.041 0.000 0.296 58 G HA3 0.414 4.349 3.960 -0.041 0.000 0.296 58 G C -1.810 172.595 174.900 -0.826 0.000 1.287 58 G CA -0.751 44.019 45.100 -0.550 0.000 0.846 58 G HN 0.305 nan 8.290 nan 0.000 0.508 59 F N -0.158 119.685 119.950 -0.179 0.000 2.556 59 F HA 0.671 5.173 4.527 -0.042 0.000 0.327 59 F C 1.282 177.163 175.800 0.135 0.000 1.059 59 F CA -0.222 57.678 58.000 -0.166 0.000 0.953 59 F CB 2.432 41.121 39.000 -0.517 0.000 1.227 59 F HN 0.662 nan 8.300 nan 0.000 0.478 60 A N 0.298 123.294 122.820 0.294 0.000 2.132 60 A HA 0.246 4.541 4.320 -0.041 0.000 0.213 60 A C 0.082 177.865 177.584 0.331 0.000 1.154 60 A CA 0.776 52.978 52.037 0.275 0.000 0.753 60 A CB -0.304 18.781 19.000 0.142 0.000 0.826 60 A HN 0.778 nan 8.150 nan 0.000 0.469 61 E N -2.248 118.106 120.200 0.258 0.000 2.369 61 E HA 0.452 4.778 4.350 -0.041 0.000 0.270 61 E C 0.275 176.927 176.600 0.087 0.000 0.909 61 E CA -0.723 55.657 56.400 -0.034 0.000 0.775 61 E CB 1.409 31.016 29.700 -0.155 0.000 1.270 61 E HN -0.002 nan 8.360 nan 0.000 0.445 62 L N 1.537 122.561 121.223 -0.332 0.000 1.997 62 L HA -0.253 4.062 4.340 -0.041 0.000 0.216 62 L C 1.398 178.276 176.870 0.014 0.000 1.074 62 L CA 2.129 56.996 54.840 0.046 0.000 0.763 62 L CB -0.344 41.585 42.059 -0.216 0.000 0.890 62 L HN 0.636 nan 8.230 nan 0.000 0.434 63 E N -0.286 119.827 120.200 -0.144 0.000 2.233 63 E HA -0.183 4.142 4.350 -0.041 0.000 0.199 63 E C 2.122 178.565 176.600 -0.262 0.000 1.004 63 E CA 1.167 57.455 56.400 -0.186 0.000 0.819 63 E CB -0.893 28.695 29.700 -0.186 0.000 0.738 63 E HN 0.663 nan 8.360 nan 0.000 0.478 64 G N -0.568 108.044 108.800 -0.314 0.000 2.418 64 G HA2 -0.274 3.661 3.960 -0.041 0.000 0.217 64 G HA3 -0.274 3.661 3.960 -0.041 0.000 0.217 64 G C 1.123 175.296 174.900 -1.211 0.000 1.158 64 G CA 0.714 45.282 45.100 -0.887 0.000 0.771 64 G HN 0.314 nan 8.290 nan 0.000 0.545 65 Y N 0.282 120.395 120.300 -0.313 0.000 2.457 65 Y HA 0.217 4.736 4.550 -0.051 0.000 0.292 65 Y C 2.511 178.383 175.900 -0.046 0.000 1.125 65 Y CA 0.275 58.355 58.100 -0.033 0.000 1.254 65 Y CB 0.099 38.714 38.460 0.258 0.000 1.012 65 Y HN 0.068 nan 8.280 nan 0.000 0.555 66 L N 0.409 121.615 121.223 -0.028 0.000 2.492 66 L HA -0.033 4.282 4.340 -0.041 0.000 0.223 66 L C 1.230 178.051 176.870 -0.082 0.000 1.132 66 L CA 0.137 54.945 54.840 -0.054 0.000 0.850 66 L CB -0.501 41.456 42.059 -0.170 0.000 0.966 66 L HN 0.270 nan 8.230 nan 0.000 0.454 67 Q N 1.676 121.366 119.800 -0.183 0.000 2.237 67 Q HA 0.109 4.424 4.340 -0.041 0.000 0.219 67 Q C -0.011 175.910 176.000 -0.131 0.000 0.999 67 Q CA -0.690 55.005 55.803 -0.181 0.000 0.959 67 Q CB 0.856 29.435 28.738 -0.265 0.000 1.173 67 Q HN -0.019 nan 8.270 nan 0.000 0.527 68 K N 1.740 122.083 120.400 -0.095 0.000 2.165 68 K HA -0.020 4.276 4.320 -0.041 0.000 0.270 68 K C -1.124 175.453 176.600 -0.038 0.000 1.091 68 K CA 0.145 56.399 56.287 -0.056 0.000 1.019 68 K CB -0.037 32.443 32.500 -0.033 0.000 1.101 68 K HN 0.609 nan 8.250 nan 0.000 0.397 69 Q N 3.096 122.887 119.800 -0.015 0.000 2.423 69 Q HA 0.459 4.774 4.340 -0.041 0.000 0.278 69 Q C -2.637 173.445 176.000 0.137 0.000 1.097 69 Q CA -2.219 53.649 55.803 0.108 0.000 0.809 69 Q CB 1.294 30.112 28.738 0.134 0.000 1.391 69 Q HN 0.217 nan 8.270 nan 0.000 0.428 70 P HA 0.114 nan 4.420 nan 0.000 0.230 70 P C -1.116 176.372 177.300 0.313 0.000 1.791 70 P CA -0.173 63.091 63.100 0.273 0.000 1.020 70 P CB -0.623 31.323 31.700 0.411 0.000 1.977 71 Y N -2.042 118.368 120.300 0.183 0.000 3.825 71 Y HA -0.257 4.275 4.550 -0.030 0.000 0.221 71 Y C 0.438 176.453 175.900 0.193 0.000 1.195 71 Y CA -0.285 57.842 58.100 0.046 0.000 1.699 71 Y CB -3.192 35.004 38.460 -0.438 0.000 1.531 71 Y HN 0.120 nan 8.280 nan 0.000 0.640 72 F N 1.196 121.321 119.950 0.291 0.000 2.612 72 F HA 0.239 4.763 4.527 -0.005 0.000 0.389 72 F C 1.732 177.731 175.800 0.332 0.000 1.055 72 F CA 1.260 59.434 58.000 0.288 0.000 1.232 72 F CB 0.282 39.339 39.000 0.095 0.000 1.044 72 F HN 0.321 nan 8.300 nan 0.000 0.560 73 G N 2.595 111.588 108.800 0.320 0.000 2.320 73 G HA2 -0.183 3.752 3.960 -0.041 0.000 0.291 73 G HA3 -0.183 3.752 3.960 -0.041 0.000 0.291 73 G C 0.380 175.347 174.900 0.112 0.000 0.994 73 G CA 0.332 45.520 45.100 0.145 0.000 0.760 73 G HN 1.040 nan 8.290 nan 0.000 0.514 74 A N -1.344 121.575 122.820 0.165 0.000 2.252 74 A HA 0.800 5.095 4.320 -0.041 0.000 0.305 74 A C 0.446 178.081 177.584 0.085 0.000 1.097 74 A CA -0.115 51.974 52.037 0.086 0.000 0.849 74 A CB 1.332 20.413 19.000 0.134 0.000 1.142 74 A HN 0.897 nan 8.150 nan 0.000 0.499 75 V N 0.793 120.715 119.914 0.013 0.000 2.546 75 V HA 0.311 4.407 4.120 -0.041 0.000 0.284 75 V C -0.221 175.922 176.094 0.082 0.000 1.050 75 V CA 0.186 62.518 62.300 0.054 0.000 0.981 75 V CB 0.986 32.787 31.823 -0.037 0.000 0.990 75 V HN 0.602 nan 8.190 nan 0.000 0.474 76 I N 3.654 124.231 120.570 0.012 0.000 2.474 76 I HA 0.866 5.012 4.170 -0.041 0.000 0.294 76 I C 0.480 176.451 176.117 -0.243 0.000 1.005 76 I CA 0.131 61.368 61.300 -0.104 0.000 1.113 76 I CB 1.989 39.837 38.000 -0.253 0.000 1.289 76 I HN 0.809 nan 8.210 nan 0.000 0.436 77 G N 3.790 112.300 108.800 -0.483 0.000 2.322 77 G HA2 0.166 4.101 3.960 -0.041 0.000 0.295 77 G HA3 0.166 4.101 3.960 -0.041 0.000 0.295 77 G C -0.182 173.926 174.900 -1.320 0.000 1.369 77 G CA -0.780 43.648 45.100 -1.121 0.000 0.821 77 G HN 0.525 nan 8.290 nan 0.000 0.536 78 R N -1.460 118.202 120.500 -1.397 0.000 2.105 78 R HA 0.066 4.381 4.340 -0.041 0.000 0.239 78 R C 0.420 176.216 176.300 -0.840 0.000 1.135 78 R CA 1.514 56.820 56.100 -1.324 0.000 0.967 78 R CB -0.229 29.332 30.300 -1.230 0.000 0.861 78 R HN 0.263 nan 8.270 nan 0.000 0.442 79 V N 0.788 120.346 119.914 -0.592 0.000 2.443 79 V HA 0.434 4.530 4.120 -0.041 0.000 0.293 79 V C -0.437 175.557 176.094 -0.167 0.000 1.021 79 V CA -0.872 61.239 62.300 -0.316 0.000 0.848 79 V CB 1.381 33.103 31.823 -0.167 0.000 0.998 79 V HN 0.290 nan 8.190 nan 0.000 0.424 80 A N 4.588 127.330 122.820 -0.129 0.000 2.351 80 A HA 0.659 4.954 4.320 -0.041 0.000 0.257 80 A C 0.638 178.261 177.584 0.065 0.000 1.087 80 A CA 0.432 52.484 52.037 0.026 0.000 0.798 80 A CB 0.269 19.256 19.000 -0.022 0.000 1.033 80 A HN 1.117 nan 8.150 nan 0.000 0.488 81 N N -0.709 118.071 118.700 0.132 0.000 2.820 81 N HA -0.161 4.554 4.740 -0.041 0.000 0.199 81 N C -0.446 174.948 175.510 -0.194 0.000 0.887 81 N CA 0.998 53.949 53.050 -0.166 0.000 0.962 81 N CB -0.511 37.958 38.487 -0.030 0.000 1.062 81 N HN 0.834 nan 8.380 nan 0.000 0.580 82 R N 0.382 120.808 120.500 -0.123 0.000 2.540 82 R HA 0.696 5.012 4.340 -0.041 0.000 0.287 82 R C -0.538 175.760 176.300 -0.003 0.000 0.980 82 R CA -0.529 55.529 56.100 -0.069 0.000 0.966 82 R CB 0.870 31.133 30.300 -0.062 0.000 1.106 82 R HN 0.419 nan 8.270 nan 0.000 0.480 83 I N 1.786 122.365 120.570 0.016 0.000 2.410 83 I HA 0.249 4.395 4.170 -0.041 0.000 0.286 83 I C -0.151 175.998 176.117 0.053 0.000 1.009 83 I CA -0.254 61.075 61.300 0.049 0.000 1.111 83 I CB 1.927 39.979 38.000 0.086 0.000 1.262 83 I HN 0.718 nan 8.210 nan 0.000 0.443 84 A N 5.922 128.770 122.820 0.047 0.000 2.567 84 A HA 0.130 4.425 4.320 -0.041 0.000 0.240 84 A C 1.050 178.665 177.584 0.051 0.000 1.053 84 A CA 0.340 52.401 52.037 0.039 0.000 0.755 84 A CB -0.230 18.786 19.000 0.027 0.000 0.978 84 A HN 0.890 nan 8.150 nan 0.000 0.507 85 K N 1.091 121.517 120.400 0.044 0.000 3.104 85 K HA -0.251 4.044 4.320 -0.041 0.000 0.285 85 K C 0.929 177.571 176.600 0.069 0.000 1.136 85 K CA 1.020 57.338 56.287 0.051 0.000 0.842 85 K CB -2.120 30.409 32.500 0.048 0.000 1.217 85 K HN 2.350 nan 8.250 nan 0.000 0.467 86 G N 0.439 109.282 108.800 0.072 0.000 2.283 86 G HA2 -0.347 3.589 3.960 -0.041 0.000 0.280 86 G HA3 -0.347 3.589 3.960 -0.041 0.000 0.280 86 G C -0.064 174.883 174.900 0.079 0.000 1.029 86 G CA 1.064 46.214 45.100 0.084 0.000 0.840 86 G HN 0.461 nan 8.290 nan 0.000 0.505 87 T N -0.815 113.786 114.554 0.079 0.000 2.916 87 T HA 0.771 5.096 4.350 -0.041 0.000 0.305 87 T C -0.821 173.919 174.700 0.066 0.000 1.119 87 T CA 0.020 62.089 62.100 -0.052 0.000 1.008 87 T CB 1.297 70.099 68.868 -0.109 0.000 1.129 87 T HN 1.467 nan 8.240 nan 0.000 0.480 88 F N 0.730 120.613 119.950 -0.112 0.000 2.713 88 F HA 0.793 5.299 4.527 -0.036 0.000 0.311 88 F C -1.670 174.125 175.800 -0.008 0.000 1.141 88 F CA -1.260 56.712 58.000 -0.047 0.000 0.939 88 F CB 1.239 40.226 39.000 -0.022 0.000 1.325 88 F HN 0.367 nan 8.300 nan 0.000 0.453 89 K N 1.703 122.206 120.400 0.172 0.000 2.318 89 K HA 0.799 5.094 4.320 -0.041 0.000 0.249 89 K C -1.774 175.005 176.600 0.299 0.000 0.942 89 K CA -1.185 55.174 56.287 0.121 0.000 0.808 89 K CB 3.070 35.590 32.500 0.033 0.000 1.189 89 K HN 0.562 nan 8.250 nan 0.000 0.428 90 V N 2.111 122.227 119.914 0.336 0.000 2.623 90 V HA 0.092 4.188 4.120 -0.041 0.000 0.304 90 V C -0.825 175.400 176.094 0.219 0.000 1.054 90 V CA -0.796 61.683 62.300 0.298 0.000 0.882 90 V CB 1.581 33.608 31.823 0.341 0.000 1.002 90 V HN 0.857 nan 8.190 nan 0.000 0.424 91 D N 4.159 124.640 120.400 0.135 0.000 2.686 91 D HA -0.197 4.418 4.640 -0.041 0.000 0.235 91 D C 1.363 177.705 176.300 0.070 0.000 1.160 91 D CA 1.831 55.887 54.000 0.094 0.000 0.645 91 D CB -1.065 39.792 40.800 0.094 0.000 1.039 91 D HN 1.474 nan 8.370 nan 0.000 0.423 92 G N -0.797 108.033 108.800 0.050 0.000 2.245 92 G HA2 -0.408 3.528 3.960 -0.041 0.000 0.264 92 G HA3 -0.408 3.528 3.960 -0.041 0.000 0.264 92 G C 0.439 175.316 174.900 -0.039 0.000 0.985 92 G CA 0.864 45.969 45.100 0.008 0.000 0.625 92 G HN 0.615 nan 8.290 nan 0.000 0.536 93 K N 1.056 121.428 120.400 -0.047 0.000 2.183 93 K HA 0.554 4.849 4.320 -0.041 0.000 0.274 93 K C 0.021 176.394 176.600 -0.378 0.000 1.009 93 K CA -0.543 55.597 56.287 -0.246 0.000 0.888 93 K CB 0.814 33.120 32.500 -0.323 0.000 1.078 93 K HN 0.260 nan 8.250 nan 0.000 0.459 94 E N 3.245 123.160 120.200 -0.476 0.000 2.227 94 E HA 0.170 4.495 4.350 -0.041 0.000 0.282 94 E C -1.286 174.832 176.600 -0.803 0.000 1.015 94 E CA -0.576 55.526 56.400 -0.496 0.000 0.823 94 E CB 0.570 30.080 29.700 -0.318 0.000 1.081 94 E HN 0.433 nan 8.360 nan 0.000 0.396 95 Y N 1.973 121.784 120.300 -0.814 0.000 2.485 95 Y HA 0.366 4.893 4.550 -0.039 0.000 0.345 95 Y C -0.074 175.182 175.900 -1.073 0.000 0.998 95 Y CA -0.900 56.661 58.100 -0.898 0.000 1.059 95 Y CB 1.591 39.464 38.460 -0.979 0.000 1.234 95 Y HN 0.463 nan 8.280 nan 0.000 0.461 96 H N 3.337 122.272 119.070 -0.225 0.000 2.529 96 H HA 0.581 5.112 4.556 -0.041 0.000 0.348 96 H C -0.892 174.360 175.328 -0.127 0.000 1.079 96 H CA -0.589 55.362 56.048 -0.161 0.000 1.198 96 H CB 1.978 31.675 29.762 -0.109 0.000 1.521 96 H HN 0.549 nan 8.280 nan 0.000 0.514 97 L N 0.865 122.095 121.223 0.012 0.000 2.271 97 L HA 0.635 4.950 4.340 -0.041 0.000 0.265 97 L C 0.589 177.486 176.870 0.045 0.000 1.013 97 L CA -1.404 53.431 54.840 -0.009 0.000 0.820 97 L CB 1.188 43.224 42.059 -0.039 0.000 1.352 97 L HN 0.545 nan 8.230 nan 0.000 0.443 98 A N 1.014 123.866 122.820 0.054 0.000 2.488 98 A HA 0.355 4.650 4.320 -0.041 0.000 0.249 98 A C -0.100 177.519 177.584 0.060 0.000 1.083 98 A CA -0.191 51.883 52.037 0.061 0.000 0.768 98 A CB -0.191 18.856 19.000 0.078 0.000 1.017 98 A HN 0.437 nan 8.150 nan 0.000 0.496 99 I N 4.335 124.934 120.570 0.048 0.000 2.224 99 I HA 0.024 4.169 4.170 -0.041 0.000 0.293 99 I C 0.745 176.887 176.117 0.041 0.000 1.155 99 I CA -0.066 61.258 61.300 0.041 0.000 1.297 99 I CB -0.710 37.309 38.000 0.032 0.000 1.487 99 I HN 0.804 nan 8.210 nan 0.000 0.564 100 N N 3.315 122.045 118.700 0.051 0.000 2.398 100 N HA -0.057 4.658 4.740 -0.041 0.000 0.188 100 N C 0.408 175.941 175.510 0.038 0.000 1.122 100 N CA 0.263 53.347 53.050 0.056 0.000 0.866 100 N CB 0.474 39.015 38.487 0.089 0.000 0.970 100 N HN 0.197 nan 8.380 nan 0.000 0.462 101 K N 1.334 121.745 120.400 0.019 0.000 3.050 101 K HA 0.163 4.459 4.320 -0.041 0.000 0.185 101 K C -0.929 175.670 176.600 -0.002 0.000 1.147 101 K CA -0.298 55.986 56.287 -0.006 0.000 0.916 101 K CB 0.934 33.412 32.500 -0.038 0.000 1.119 101 K HN 0.166 nan 8.250 nan 0.000 0.605 102 E N 2.123 122.327 120.200 0.007 0.000 3.056 102 E HA -0.157 4.168 4.350 -0.041 0.000 0.264 102 E C -1.629 174.978 176.600 0.012 0.000 0.899 102 E CA 0.012 56.420 56.400 0.012 0.000 0.966 102 E CB 0.489 30.197 29.700 0.014 0.000 0.913 102 E HN 0.178 nan 8.360 nan 0.000 0.522 103 P HA 0.151 nan 4.420 nan 0.000 0.259 103 P C -0.897 176.416 177.300 0.022 0.000 1.530 103 P CA 0.013 63.124 63.100 0.019 0.000 1.022 103 P CB 0.567 32.279 31.700 0.020 0.000 1.514 104 N N -0.567 118.142 118.700 0.016 0.000 2.619 104 N HA 0.270 4.985 4.740 -0.041 0.000 0.294 104 N C -0.568 174.954 175.510 0.020 0.000 1.279 104 N CA -0.474 52.587 53.050 0.019 0.000 0.867 104 N CB 0.853 39.344 38.487 0.007 0.000 1.329 104 N HN -0.235 nan 8.380 nan 0.000 0.557 105 S N 0.072 115.789 115.700 0.028 0.000 2.475 105 S HA 0.664 5.109 4.470 -0.041 0.000 0.298 105 S C -1.070 173.533 174.600 0.005 0.000 1.119 105 S CA -0.598 57.626 58.200 0.040 0.000 1.085 105 S CB 0.216 63.458 63.200 0.071 0.000 1.028 105 S HN 0.402 nan 8.310 nan 0.000 0.489 106 L N 4.942 126.161 121.223 -0.005 0.000 2.431 106 L HA 0.580 4.896 4.340 -0.041 0.000 0.266 106 L C -0.606 176.233 176.870 -0.051 0.000 0.978 106 L CA -0.011 54.757 54.840 -0.121 0.000 0.822 106 L CB 1.194 43.139 42.059 -0.189 0.000 1.310 106 L HN 0.871 nan 8.230 nan 0.000 0.409 107 H N 4.398 123.404 119.070 -0.106 0.000 2.626 107 H HA -0.153 4.401 4.556 -0.003 0.000 0.317 107 H C 1.257 176.547 175.328 -0.064 0.000 1.140 107 H CA 1.247 57.185 56.048 -0.183 0.000 1.134 107 H CB -1.189 28.269 29.762 -0.507 0.000 1.486 107 H HN 1.186 nan 8.280 nan 0.000 0.417 108 G N -2.195 106.660 108.800 0.091 0.000 2.199 108 G HA2 0.021 3.956 3.960 -0.041 0.000 0.254 108 G HA3 0.021 3.956 3.960 -0.041 0.000 0.254 108 G C 1.158 176.197 174.900 0.231 0.000 0.982 108 G CA 1.015 46.173 45.100 0.097 0.000 0.632 108 G HN 1.806 nan 8.290 nan 0.000 0.529 109 G N -2.109 106.820 108.800 0.215 0.000 2.378 109 G HA2 0.125 4.061 3.960 -0.041 0.000 0.198 109 G HA3 0.125 4.061 3.960 -0.041 0.000 0.198 109 G C 0.713 175.728 174.900 0.192 0.000 1.223 109 G CA 0.630 45.850 45.100 0.200 0.000 1.088 109 G HN 1.209 nan 8.290 nan 0.000 0.530 110 V N 0.435 120.444 119.914 0.159 0.000 2.346 110 V HA 0.161 4.257 4.120 -0.041 0.000 0.244 110 V C 1.776 177.959 176.094 0.149 0.000 1.037 110 V CA 2.488 64.871 62.300 0.138 0.000 1.029 110 V CB -0.230 31.657 31.823 0.107 0.000 0.663 110 V HN 0.608 nan 8.190 nan 0.000 0.454 111 R N 0.405 120.996 120.500 0.153 0.000 2.664 111 R HA 0.452 4.768 4.340 -0.041 0.000 0.281 111 R C 0.279 176.684 176.300 0.174 0.000 1.383 111 R CA -0.049 56.139 56.100 0.147 0.000 1.563 111 R CB 0.442 30.814 30.300 0.120 0.000 1.131 111 R HN 0.397 nan 8.270 nan 0.000 0.599 112 G N 0.608 109.536 108.800 0.214 0.000 2.588 112 G HA2 0.044 3.979 3.960 -0.041 0.000 0.278 112 G HA3 0.044 3.979 3.960 -0.041 0.000 0.278 112 G C 0.307 175.416 174.900 0.348 0.000 1.307 112 G CA -0.556 44.706 45.100 0.270 0.000 1.016 112 G HN 0.415 nan 8.290 nan 0.000 0.503 113 F N 0.723 120.710 119.950 0.061 0.000 2.307 113 F HA -0.049 4.453 4.527 -0.042 0.000 0.301 113 F C 2.588 178.455 175.800 0.111 0.000 1.076 113 F CA 1.158 59.240 58.000 0.136 0.000 1.383 113 F CB -0.167 38.970 39.000 0.228 0.000 1.055 113 F HN 0.533 nan 8.300 nan 0.000 0.526 114 D N 0.687 121.224 120.400 0.229 0.000 2.347 114 D HA -0.125 4.490 4.640 -0.041 0.000 0.213 114 D C 0.574 176.741 176.300 -0.222 0.000 0.985 114 D CA 0.495 54.525 54.000 0.049 0.000 0.879 114 D CB -0.425 40.483 40.800 0.181 0.000 0.919 114 D HN 0.396 nan 8.370 nan 0.000 0.526 115 K N 0.873 121.134 120.400 -0.232 0.000 3.167 115 K HA 0.400 4.695 4.320 -0.041 0.000 0.208 115 K C -0.217 175.863 176.600 -0.866 0.000 1.159 115 K CA -0.630 55.331 56.287 -0.543 0.000 1.018 115 K CB 0.909 33.465 32.500 0.093 0.000 0.927 115 K HN 0.063 nan 8.250 nan 0.000 0.476 116 V N -2.496 116.803 119.914 -1.026 0.000 3.114 116 V HA 0.517 4.612 4.120 -0.041 0.000 0.308 116 V C -1.118 174.710 176.094 -0.443 0.000 1.168 116 V CA -1.392 60.538 62.300 -0.617 0.000 1.015 116 V CB 1.782 33.397 31.823 -0.345 0.000 1.050 116 V HN 0.233 nan 8.190 nan 0.000 0.433 117 L N 2.507 123.702 121.223 -0.047 0.000 2.281 117 L HA 0.639 4.955 4.340 -0.041 0.000 0.285 117 L C -0.754 176.170 176.870 0.089 0.000 1.074 117 L CA 0.164 55.137 54.840 0.221 0.000 0.817 117 L CB 0.480 42.747 42.059 0.347 0.000 1.168 117 L HN 0.808 nan 8.230 nan 0.000 0.434 118 W N 3.282 124.586 121.300 0.008 0.000 2.359 118 W HA 0.517 5.163 4.660 -0.023 0.000 0.344 118 W C 0.222 176.845 176.519 0.173 0.000 1.170 118 W CA -0.416 56.953 57.345 0.041 0.000 1.296 118 W CB 1.168 30.646 29.460 0.030 0.000 1.197 118 W HN 0.371 nan 8.180 nan 0.000 0.618 119 T N 4.737 119.497 114.554 0.343 0.000 2.744 119 T HA 0.364 4.689 4.350 -0.041 0.000 0.291 119 T C -2.445 172.399 174.700 0.241 0.000 0.957 119 T CA -1.297 60.951 62.100 0.246 0.000 1.002 119 T CB 0.935 69.869 68.868 0.110 0.000 0.919 119 T HN -0.004 nan 8.240 nan 0.000 0.468 120 P HA 0.495 nan 4.420 nan 0.000 0.296 120 P C -0.964 176.214 177.300 -0.202 0.000 1.310 120 P CA -1.022 61.948 63.100 -0.218 0.000 0.900 120 P CB 1.323 32.841 31.700 -0.303 0.000 1.111 121 R N 2.539 122.831 120.500 -0.346 0.000 2.502 121 R HA 0.395 4.710 4.340 -0.041 0.000 0.298 121 R C -1.375 174.755 176.300 -0.283 0.000 1.018 121 R CA -0.715 55.266 56.100 -0.199 0.000 0.899 121 R CB 1.426 31.674 30.300 -0.087 0.000 1.181 121 R HN 0.226 nan 8.270 nan 0.000 0.444 122 V N 6.358 126.162 119.914 -0.182 0.000 2.555 122 V HA 0.202 4.297 4.120 -0.041 0.000 0.286 122 V C 0.690 176.731 176.094 -0.088 0.000 1.044 122 V CA 0.016 62.231 62.300 -0.141 0.000 1.026 122 V CB 1.025 32.853 31.823 0.008 0.000 0.981 122 V HN 0.608 nan 8.190 nan 0.000 0.480 123 L N 3.663 124.833 121.223 -0.089 0.000 2.335 123 L HA 0.411 4.726 4.340 -0.041 0.000 0.268 123 L C 1.716 178.574 176.870 -0.021 0.000 1.016 123 L CA -0.321 54.487 54.840 -0.054 0.000 0.805 123 L CB 1.533 43.556 42.059 -0.061 0.000 1.311 123 L HN 0.751 nan 8.230 nan 0.000 0.456 124 S N 0.272 115.964 115.700 -0.013 0.000 2.383 124 S HA -0.163 4.282 4.470 -0.041 0.000 0.229 124 S C 0.848 175.455 174.600 0.011 0.000 1.030 124 S CA 1.571 59.772 58.200 0.001 0.000 1.002 124 S CB -0.480 62.719 63.200 -0.000 0.000 0.829 124 S HN 0.867 nan 8.310 nan 0.000 0.467 125 N N 0.983 119.689 118.700 0.010 0.000 2.433 125 N HA 0.557 5.272 4.740 -0.041 0.000 0.270 125 N C 0.187 175.714 175.510 0.029 0.000 1.354 125 N CA 0.041 53.107 53.050 0.026 0.000 0.889 125 N CB 0.695 39.202 38.487 0.034 0.000 1.285 125 N HN 0.592 nan 8.380 nan 0.000 0.503 126 G N -1.331 107.475 108.800 0.010 0.000 2.360 126 G HA2 0.450 4.385 3.960 -0.041 0.000 0.276 126 G HA3 0.450 4.385 3.960 -0.041 0.000 0.276 126 G C -2.248 172.606 174.900 -0.077 0.000 1.256 126 G CA -0.072 45.029 45.100 0.002 0.000 0.890 126 G HN 0.420 nan 8.290 nan 0.000 0.486 127 V N -0.369 119.466 119.914 -0.131 0.000 3.012 127 V HA 0.823 4.919 4.120 -0.041 0.000 0.307 127 V C -1.323 174.530 176.094 -0.401 0.000 1.166 127 V CA -0.411 61.659 62.300 -0.384 0.000 0.974 127 V CB 1.966 33.374 31.823 -0.692 0.000 1.040 127 V HN 1.151 nan 8.190 nan 0.000 0.428 128 Q N 3.927 123.410 119.800 -0.528 0.000 2.340 128 Q HA 0.629 4.944 4.340 -0.041 0.000 0.268 128 Q C -2.093 173.605 176.000 -0.503 0.000 1.031 128 Q CA -0.525 55.074 55.803 -0.342 0.000 0.804 128 Q CB 1.902 30.576 28.738 -0.108 0.000 1.286 128 Q HN 0.674 nan 8.270 nan 0.000 0.448 129 F N 1.201 121.192 119.950 0.068 0.000 2.492 129 F HA 0.619 5.125 4.527 -0.034 0.000 0.327 129 F C 0.187 176.206 175.800 0.363 0.000 1.079 129 F CA -0.530 57.574 58.000 0.174 0.000 0.967 129 F CB 2.300 41.356 39.000 0.094 0.000 1.169 129 F HN 0.587 nan 8.300 nan 0.000 0.472 130 S N 2.726 118.758 115.700 0.554 0.000 2.556 130 S HA 0.857 5.302 4.470 -0.041 0.000 0.271 130 S C -1.171 173.361 174.600 -0.114 0.000 1.135 130 S CA -0.914 57.392 58.200 0.176 0.000 0.858 130 S CB 2.730 65.918 63.200 -0.021 0.000 1.114 130 S HN 0.828 nan 8.310 nan 0.000 0.468 131 R N 0.903 121.045 120.500 -0.595 0.000 2.664 131 R HA 0.511 4.826 4.340 -0.041 0.000 0.266 131 R C -1.842 174.007 176.300 -0.753 0.000 1.046 131 R CA -0.679 54.907 56.100 -0.855 0.000 0.885 131 R CB 1.412 30.636 30.300 -1.793 0.000 1.254 131 R HN 0.819 nan 8.270 nan 0.000 0.465 132 I N 1.537 121.764 120.570 -0.572 0.000 2.354 132 I HA 0.193 4.339 4.170 -0.041 0.000 0.292 132 I C -0.006 175.859 176.117 -0.419 0.000 0.989 132 I CA -0.434 60.606 61.300 -0.433 0.000 1.188 132 I CB 1.977 39.810 38.000 -0.278 0.000 1.342 132 I HN 0.371 nan 8.210 nan 0.000 0.457 133 S N 8.889 124.370 115.700 -0.365 0.000 2.423 133 S HA 0.467 4.912 4.470 -0.041 0.000 0.317 133 S C -2.329 172.195 174.600 -0.127 0.000 1.065 133 S CA -1.580 56.463 58.200 -0.261 0.000 1.111 133 S CB 0.626 63.718 63.200 -0.180 0.000 0.968 133 S HN 0.302 nan 8.310 nan 0.000 0.474 134 P HA 0.169 nan 4.420 nan 0.000 0.274 134 P C -0.484 176.820 177.300 0.006 0.000 1.246 134 P CA -0.437 62.636 63.100 -0.044 0.000 0.795 134 P CB 0.368 32.044 31.700 -0.039 0.000 1.006 135 D N -0.113 120.298 120.400 0.018 0.000 2.472 135 D HA 0.144 4.759 4.640 -0.041 0.000 0.237 135 D C 1.519 177.860 176.300 0.068 0.000 1.141 135 D CA 1.841 55.870 54.000 0.047 0.000 0.875 135 D CB -0.268 40.558 40.800 0.044 0.000 1.192 135 D HN 0.696 nan 8.370 nan 0.000 0.450 136 G N 3.154 112.014 108.800 0.099 0.000 2.234 136 G HA2 -0.335 3.600 3.960 -0.041 0.000 0.260 136 G HA3 -0.335 3.600 3.960 -0.041 0.000 0.260 136 G C 0.395 175.374 174.900 0.133 0.000 0.987 136 G CA 0.450 45.617 45.100 0.111 0.000 0.625 136 G HN 0.722 nan 8.290 nan 0.000 0.532 137 E N 1.277 121.558 120.200 0.135 0.000 2.585 137 E HA 0.229 4.554 4.350 -0.041 0.000 0.252 137 E C 0.702 177.466 176.600 0.274 0.000 0.981 137 E CA 0.487 56.981 56.400 0.157 0.000 0.943 137 E CB 0.049 29.815 29.700 0.110 0.000 0.923 137 E HN 0.288 nan 8.360 nan 0.000 0.486 138 E N 2.827 123.157 120.200 0.218 0.000 2.586 138 E HA -0.288 4.037 4.350 -0.041 0.000 0.259 138 E C 0.623 177.325 176.600 0.170 0.000 1.107 138 E CA 1.121 57.667 56.400 0.244 0.000 0.754 138 E CB -1.747 28.172 29.700 0.364 0.000 1.335 138 E HN 1.037 nan 8.360 nan 0.000 0.411 139 G N -1.461 107.406 108.800 0.110 0.000 2.176 139 G HA2 -0.373 3.563 3.960 -0.041 0.000 0.253 139 G HA3 -0.373 3.563 3.960 -0.041 0.000 0.253 139 G C 0.020 174.881 174.900 -0.065 0.000 0.979 139 G CA 0.462 45.563 45.100 0.001 0.000 0.641 139 G HN 0.269 nan 8.290 nan 0.000 0.530 140 Y N 1.743 122.101 120.300 0.097 0.000 2.299 140 Y HA 0.521 5.048 4.550 -0.038 0.000 0.326 140 Y C -1.711 174.174 175.900 -0.026 0.000 1.164 140 Y CA -2.129 56.004 58.100 0.055 0.000 1.234 140 Y CB 1.268 39.755 38.460 0.044 0.000 1.219 140 Y HN 0.002 nan 8.280 nan 0.000 0.497 141 P HA 0.354 nan 4.420 nan 0.000 0.282 141 P C -0.245 177.065 177.300 0.018 0.000 1.249 141 P CA -0.154 62.911 63.100 -0.059 0.000 0.806 141 P CB 1.389 32.892 31.700 -0.328 0.000 0.984 142 G N 1.041 109.863 108.800 0.037 0.000 2.721 142 G HA2 -0.144 3.792 3.960 -0.041 0.000 0.686 142 G HA3 -0.144 3.792 3.960 -0.041 0.000 0.686 142 G C -0.837 174.077 174.900 0.024 0.000 1.236 142 G CA -0.736 44.383 45.100 0.031 0.000 0.786 142 G HN 0.735 nan 8.290 nan 0.000 0.616 143 E N 0.111 120.317 120.200 0.010 0.000 2.259 143 E HA 0.495 4.821 4.350 -0.041 0.000 0.281 143 E C -0.348 176.234 176.600 -0.031 0.000 1.037 143 E CA -0.814 55.576 56.400 -0.016 0.000 0.854 143 E CB 0.821 30.510 29.700 -0.018 0.000 1.051 143 E HN 0.706 nan 8.360 nan 0.000 0.409 144 L N 4.977 126.162 121.223 -0.063 0.000 2.325 144 L HA 0.389 4.705 4.340 -0.041 0.000 0.281 144 L C -1.126 175.643 176.870 -0.169 0.000 1.004 144 L CA -0.354 54.443 54.840 -0.073 0.000 0.823 144 L CB 1.245 43.285 42.059 -0.033 0.000 1.236 144 L HN 0.428 nan 8.230 nan 0.000 0.415 145 K N 4.791 125.082 120.400 -0.181 0.000 2.253 145 K HA 0.627 4.923 4.320 -0.041 0.000 0.277 145 K C -1.269 174.996 176.600 -0.559 0.000 1.053 145 K CA -0.602 55.430 56.287 -0.424 0.000 0.892 145 K CB 1.628 33.914 32.500 -0.356 0.000 1.102 145 K HN 0.438 nan 8.250 nan 0.000 0.469 146 V N 2.671 122.180 119.914 -0.675 0.000 2.680 146 V HA 0.462 4.557 4.120 -0.041 0.000 0.309 146 V C -0.718 175.140 176.094 -0.392 0.000 1.052 146 V CA -1.094 61.021 62.300 -0.308 0.000 0.908 146 V CB 1.743 33.615 31.823 0.082 0.000 1.001 146 V HN 0.727 nan 8.190 nan 0.000 0.431 147 W N 2.323 123.780 121.300 0.261 0.000 2.619 147 W HA 0.634 5.266 4.660 -0.046 0.000 0.327 147 W C -1.251 175.349 176.519 0.134 0.000 1.027 147 W CA -0.637 56.840 57.345 0.219 0.000 1.233 147 W CB 2.209 31.731 29.460 0.104 0.000 1.370 147 W HN 0.300 nan 8.180 nan 0.000 0.453 148 V N 3.318 123.385 119.914 0.256 0.000 2.357 148 V HA 0.400 4.496 4.120 -0.041 0.000 0.284 148 V C 0.025 176.075 176.094 -0.074 0.000 1.018 148 V CA -0.193 62.049 62.300 -0.097 0.000 0.841 148 V CB 1.636 33.263 31.823 -0.325 0.000 0.991 148 V HN 0.428 nan 8.190 nan 0.000 0.437 149 T N 5.260 119.665 114.554 -0.248 0.000 2.786 149 T HA 0.615 4.940 4.350 -0.041 0.000 0.283 149 T C -1.011 173.541 174.700 -0.246 0.000 0.992 149 T CA -0.310 61.693 62.100 -0.161 0.000 0.954 149 T CB 0.706 69.508 68.868 -0.111 0.000 0.934 149 T HN 0.402 nan 8.240 nan 0.000 0.440 150 Y N 2.115 122.375 120.300 -0.068 0.000 2.335 150 Y HA 0.579 5.092 4.550 -0.062 0.000 0.338 150 Y C 0.996 176.875 175.900 -0.035 0.000 0.977 150 Y CA -0.810 57.269 58.100 -0.036 0.000 1.114 150 Y CB 1.780 40.262 38.460 0.037 0.000 1.182 150 Y HN 0.709 nan 8.280 nan 0.000 0.463 151 T N 1.147 115.778 114.554 0.127 0.000 2.906 151 T HA 0.726 5.052 4.350 -0.041 0.000 0.295 151 T C -1.652 173.115 174.700 0.112 0.000 1.061 151 T CA -0.868 61.283 62.100 0.084 0.000 1.000 151 T CB 1.991 70.876 68.868 0.029 0.000 1.103 151 T HN 0.418 nan 8.240 nan 0.000 0.486 152 L N 1.598 122.882 121.223 0.102 0.000 2.385 152 L HA 0.856 5.171 4.340 -0.041 0.000 0.273 152 L C -1.789 175.146 176.870 0.108 0.000 0.990 152 L CA -0.229 54.683 54.840 0.120 0.000 0.821 152 L CB 1.978 44.106 42.059 0.115 0.000 1.279 152 L HN 0.987 nan 8.230 nan 0.000 0.412 153 D N 4.020 124.494 120.400 0.123 0.000 2.375 153 D HA 0.594 5.209 4.640 -0.041 0.000 0.241 153 D C 0.321 176.695 176.300 0.124 0.000 1.361 153 D CA 0.790 54.858 54.000 0.113 0.000 0.995 153 D CB 1.079 41.939 40.800 0.100 0.000 1.312 153 D HN 0.983 nan 8.370 nan 0.000 0.576 154 G N 2.964 111.834 108.800 0.118 0.000 2.536 154 G HA2 -0.147 3.788 3.960 -0.041 0.000 0.280 154 G HA3 -0.147 3.788 3.960 -0.041 0.000 0.280 154 G C 0.834 175.806 174.900 0.120 0.000 1.152 154 G CA 0.124 45.285 45.100 0.102 0.000 0.970 154 G HN 1.218 nan 8.290 nan 0.000 0.549 155 G N 0.493 109.379 108.800 0.143 0.000 3.609 155 G HA2 0.501 4.436 3.960 -0.041 0.000 0.280 155 G HA3 0.501 4.436 3.960 -0.041 0.000 0.280 155 G C 0.211 175.289 174.900 0.296 0.000 1.155 155 G CA 1.009 46.234 45.100 0.208 0.000 0.876 155 G HN 0.705 nan 8.290 nan 0.000 0.535 156 E N 0.501 120.849 120.200 0.248 0.000 2.155 156 E HA 0.458 4.783 4.350 -0.041 0.000 0.264 156 E C -1.285 175.483 176.600 0.281 0.000 0.886 156 E CA -0.813 55.753 56.400 0.276 0.000 0.752 156 E CB 1.590 31.429 29.700 0.232 0.000 1.133 156 E HN 0.106 nan 8.360 nan 0.000 0.414 157 L N 6.178 127.617 121.223 0.360 0.000 2.282 157 L HA 0.523 4.838 4.340 -0.041 0.000 0.288 157 L C -1.316 175.731 176.870 0.295 0.000 1.033 157 L CA -0.202 54.844 54.840 0.344 0.000 0.807 157 L CB 0.964 43.286 42.059 0.439 0.000 1.209 157 L HN 0.527 nan 8.230 nan 0.000 0.423 158 I N 5.871 126.526 120.570 0.143 0.000 2.406 158 I HA 0.436 4.581 4.170 -0.041 0.000 0.290 158 I C -0.918 175.132 176.117 -0.113 0.000 0.999 158 I CA -0.876 60.367 61.300 -0.095 0.000 1.124 158 I CB 1.860 39.711 38.000 -0.248 0.000 1.289 158 I HN 0.270 nan 8.210 nan 0.000 0.441 159 V N 5.809 125.581 119.914 -0.236 0.000 2.409 159 V HA 0.428 4.524 4.120 -0.041 0.000 0.291 159 V C -0.222 175.548 176.094 -0.540 0.000 1.020 159 V CA -0.673 61.374 62.300 -0.421 0.000 0.848 159 V CB 1.563 33.187 31.823 -0.331 0.000 0.990 159 V HN 0.781 nan 8.190 nan 0.000 0.430 160 N N 3.127 121.468 118.700 -0.598 0.000 2.269 160 N HA 0.500 5.216 4.740 -0.041 0.000 0.304 160 N C -2.020 173.170 175.510 -0.533 0.000 1.072 160 N CA -0.421 52.370 53.050 -0.432 0.000 0.802 160 N CB 2.471 40.801 38.487 -0.262 0.000 1.348 160 N HN 0.566 nan 8.380 nan 0.000 0.484 161 Y N 1.351 121.673 120.300 0.036 0.000 2.331 161 Y HA 0.459 4.973 4.550 -0.060 0.000 0.334 161 Y C 0.179 176.259 175.900 0.301 0.000 0.960 161 Y CA -0.779 57.437 58.100 0.194 0.000 1.130 161 Y CB 1.567 40.221 38.460 0.322 0.000 1.164 161 Y HN 0.266 nan 8.280 nan 0.000 0.458 162 R N 2.041 122.833 120.500 0.487 0.000 2.621 162 R HA 0.928 5.243 4.340 -0.041 0.000 0.292 162 R C -1.324 175.356 176.300 0.632 0.000 0.969 162 R CA -0.895 55.506 56.100 0.501 0.000 0.887 162 R CB 1.965 32.477 30.300 0.354 0.000 1.180 162 R HN 0.785 nan 8.270 nan 0.000 0.450 163 A N 2.425 125.571 122.820 0.543 0.000 2.594 163 A HA 0.518 4.814 4.320 -0.041 0.000 0.295 163 A C -1.640 176.152 177.584 0.346 0.000 1.071 163 A CA -0.661 51.606 52.037 0.384 0.000 0.685 163 A CB 2.298 21.389 19.000 0.152 0.000 1.285 163 A HN 0.613 nan 8.150 nan 0.000 0.405 164 Q N 0.044 119.998 119.800 0.256 0.000 2.274 164 Q HA 0.607 4.922 4.340 -0.041 0.000 0.268 164 Q C -0.758 175.301 176.000 0.099 0.000 1.015 164 Q CA -0.546 55.378 55.803 0.201 0.000 0.775 164 Q CB 2.374 31.280 28.738 0.278 0.000 1.256 164 Q HN 1.145 nan 8.270 nan 0.000 0.442 165 A N 1.008 123.873 122.820 0.076 0.000 2.312 165 A HA 0.495 4.790 4.320 -0.041 0.000 0.326 165 A C 0.650 178.260 177.584 0.044 0.000 1.172 165 A CA -0.402 51.659 52.037 0.041 0.000 0.821 165 A CB 0.944 19.963 19.000 0.032 0.000 1.166 165 A HN 0.809 nan 8.150 nan 0.000 0.493 166 S N 0.825 116.544 115.700 0.032 0.000 2.575 166 S HA 0.236 4.681 4.470 -0.041 0.000 0.215 166 S C 0.415 175.038 174.600 0.037 0.000 0.966 166 S CA 0.212 58.433 58.200 0.035 0.000 0.911 166 S CB -0.068 63.148 63.200 0.028 0.000 0.780 166 S HN 0.736 nan 8.310 nan 0.000 0.514 167 Q N -0.294 119.528 119.800 0.036 0.000 2.479 167 Q HA 0.553 4.869 4.340 -0.041 0.000 0.276 167 Q C -1.560 174.462 176.000 0.036 0.000 0.989 167 Q CA -0.672 55.156 55.803 0.041 0.000 0.864 167 Q CB 2.256 31.021 28.738 0.046 0.000 1.444 167 Q HN 0.376 nan 8.270 nan 0.000 0.388 168 A N 1.468 124.315 122.820 0.044 0.000 2.566 168 A HA 0.324 4.619 4.320 -0.041 0.000 0.245 168 A C -0.053 177.543 177.584 0.019 0.000 1.056 168 A CA 1.209 53.270 52.037 0.040 0.000 0.757 168 A CB 0.167 19.201 19.000 0.056 0.000 0.979 168 A HN 0.488 nan 8.150 nan 0.000 0.508 169 T N 3.904 118.462 114.554 0.006 0.000 2.889 169 T HA 0.645 4.970 4.350 -0.041 0.000 0.315 169 T C -3.215 171.449 174.700 -0.061 0.000 1.291 169 T CA -1.309 60.782 62.100 -0.015 0.000 1.028 169 T CB 1.810 70.672 68.868 -0.010 0.000 1.235 169 T HN 0.427 nan 8.240 nan 0.000 0.491 170 P HA 0.539 nan 4.420 nan 0.000 0.274 170 P C -1.226 175.941 177.300 -0.222 0.000 1.231 170 P CA -0.359 62.631 63.100 -0.183 0.000 0.790 170 P CB 0.951 32.449 31.700 -0.336 0.000 0.951 171 V N 2.080 121.865 119.914 -0.213 0.000 2.891 171 V HA 0.491 4.586 4.120 -0.041 0.000 0.304 171 V C -0.679 175.240 176.094 -0.292 0.000 1.171 171 V CA -0.356 61.726 62.300 -0.363 0.000 0.943 171 V CB 2.034 33.557 31.823 -0.499 0.000 1.037 171 V HN 0.663 nan 8.190 nan 0.000 0.427 172 N N 3.788 122.277 118.700 -0.352 0.000 2.875 172 N HA 0.393 5.108 4.740 -0.041 0.000 0.253 172 N C -1.680 173.670 175.510 -0.267 0.000 1.296 172 N CA -0.250 52.688 53.050 -0.185 0.000 0.816 172 N CB 0.792 39.210 38.487 -0.115 0.000 1.504 172 N HN 0.623 nan 8.380 nan 0.000 0.582 173 L N 1.203 122.255 121.223 -0.286 0.000 2.322 173 L HA 0.763 5.078 4.340 -0.041 0.000 0.279 173 L C 0.703 177.215 176.870 -0.596 0.000 1.036 173 L CA -0.484 54.104 54.840 -0.420 0.000 0.807 173 L CB 1.943 43.758 42.059 -0.407 0.000 1.226 173 L HN 0.438 nan 8.230 nan 0.000 0.433 174 T N 0.612 114.911 114.554 -0.425 0.000 2.665 174 T HA 0.299 4.624 4.350 -0.041 0.000 0.303 174 T C -1.837 172.859 174.700 -0.007 0.000 1.334 174 T CA -0.657 61.271 62.100 -0.287 0.000 1.011 174 T CB 1.856 70.631 68.868 -0.155 0.000 1.573 174 T HN 0.616 nan 8.240 nan 0.000 0.492 175 N N 0.865 119.644 118.700 0.132 0.000 2.399 175 N HA 0.227 4.942 4.740 -0.041 0.000 0.284 175 N C -1.032 174.548 175.510 0.116 0.000 1.025 175 N CA -0.245 52.922 53.050 0.196 0.000 0.885 175 N CB 1.358 40.043 38.487 0.330 0.000 1.339 175 N HN 0.685 nan 8.380 nan 0.000 0.487 176 H N 2.126 121.189 119.070 -0.011 0.000 2.640 176 H HA 0.240 4.835 4.556 0.065 0.000 0.312 176 H C -0.342 174.903 175.328 -0.137 0.000 1.110 176 H CA 0.029 56.024 56.048 -0.089 0.000 1.098 176 H CB 0.106 29.816 29.762 -0.086 0.000 1.485 176 H HN 0.373 nan 8.280 nan 0.000 0.526 177 S N 0.873 116.493 115.700 -0.134 0.000 2.562 177 S HA 0.046 4.491 4.470 -0.041 0.000 0.281 177 S C -0.493 173.717 174.600 -0.650 0.000 1.333 177 S CA -0.042 57.925 58.200 -0.388 0.000 1.052 177 S CB 0.251 63.026 63.200 -0.708 0.000 0.884 177 S HN 0.257 nan 8.310 nan 0.000 0.506 178 Y N 2.168 122.023 120.300 -0.741 0.000 2.341 178 Y HA 0.468 5.026 4.550 0.013 0.000 0.340 178 Y C -0.094 175.274 175.900 -0.888 0.000 0.997 178 Y CA -0.829 56.845 58.100 -0.710 0.000 1.149 178 Y CB 0.342 38.423 38.460 -0.631 0.000 1.171 178 Y HN 0.478 nan 8.280 nan 0.000 0.494 179 F N 1.931 121.534 119.950 -0.577 0.000 2.483 179 F HA 0.470 4.949 4.527 -0.080 0.000 0.329 179 F C 0.250 175.741 175.800 -0.516 0.000 1.064 179 F CA -0.885 56.780 58.000 -0.557 0.000 0.986 179 F CB 1.368 39.935 39.000 -0.722 0.000 1.218 179 F HN 0.379 nan 8.300 nan 0.000 0.484 180 N N 2.198 120.929 118.700 0.052 0.000 2.629 180 N HA 0.209 4.924 4.740 -0.041 0.000 0.277 180 N C -0.130 175.529 175.510 0.248 0.000 1.188 180 N CA -0.161 52.961 53.050 0.121 0.000 0.835 180 N CB 1.012 39.526 38.487 0.046 0.000 1.420 180 N HN 0.632 nan 8.380 nan 0.000 0.542 181 L N 1.259 122.794 121.223 0.520 0.000 2.362 181 L HA 0.035 4.350 4.340 -0.041 0.000 0.219 181 L C 1.862 178.645 176.870 -0.145 0.000 1.134 181 L CA 1.046 56.024 54.840 0.230 0.000 0.807 181 L CB -0.140 42.037 42.059 0.196 0.000 0.927 181 L HN 0.509 nan 8.230 nan 0.000 0.447 182 A N 0.058 122.701 122.820 -0.295 0.000 2.251 182 A HA 0.439 4.734 4.320 -0.041 0.000 0.209 182 A C 1.118 178.656 177.584 -0.077 0.000 1.187 182 A CA 0.624 52.386 52.037 -0.460 0.000 0.823 182 A CB -0.288 18.508 19.000 -0.340 0.000 0.846 182 A HN 0.440 nan 8.150 nan 0.000 0.486 183 G N -1.086 107.711 108.800 -0.005 0.000 2.697 183 G HA2 -0.120 3.815 3.960 -0.041 0.000 0.686 183 G HA3 -0.120 3.815 3.960 -0.041 0.000 0.686 183 G C 0.271 175.203 174.900 0.053 0.000 1.179 183 G CA 0.092 45.212 45.100 0.032 0.000 0.765 183 G HN 0.380 nan 8.290 nan 0.000 0.649 184 Q N 0.594 120.427 119.800 0.055 0.000 2.173 184 Q HA -0.183 4.132 4.340 -0.041 0.000 0.208 184 Q C 2.583 178.666 176.000 0.138 0.000 0.989 184 Q CA 2.915 58.764 55.803 0.076 0.000 0.872 184 Q CB -0.230 28.550 28.738 0.069 0.000 0.909 184 Q HN 1.548 nan 8.270 nan 0.000 0.420 185 A N 0.475 123.359 122.820 0.106 0.000 2.206 185 A HA 0.059 4.354 4.320 -0.041 0.000 0.211 185 A C 0.906 178.547 177.584 0.094 0.000 1.158 185 A CA 0.434 52.530 52.037 0.098 0.000 0.761 185 A CB -0.044 18.991 19.000 0.058 0.000 0.801 185 A HN 0.388 nan 8.150 nan 0.000 0.473 186 S N 1.075 116.831 115.700 0.093 0.000 2.576 186 S HA 0.304 4.750 4.470 -0.041 0.000 0.276 186 S C -1.650 173.016 174.600 0.111 0.000 1.339 186 S CA -0.850 57.407 58.200 0.094 0.000 1.039 186 S CB 0.625 63.881 63.200 0.093 0.000 0.902 186 S HN 0.294 nan 8.310 nan 0.000 0.516 187 P HA 0.006 nan 4.420 nan 0.000 0.222 187 P C -0.076 177.294 177.300 0.117 0.000 1.153 187 P CA 0.935 64.098 63.100 0.106 0.000 0.798 187 P CB -0.190 31.561 31.700 0.085 0.000 0.796 188 N N -1.064 117.705 118.700 0.116 0.000 2.934 188 N HA 0.310 5.025 4.740 -0.041 0.000 0.253 188 N C -0.047 175.521 175.510 0.098 0.000 1.466 188 N CA -0.959 52.163 53.050 0.121 0.000 0.858 188 N CB 0.338 38.905 38.487 0.134 0.000 1.459 188 N HN -0.143 nan 8.380 nan 0.000 0.532 189 I N -3.433 117.170 120.570 0.056 0.000 4.009 189 I HA 0.451 4.596 4.170 -0.041 0.000 0.331 189 I C 0.070 176.248 176.117 0.102 0.000 1.462 189 I CA -0.558 60.698 61.300 -0.074 0.000 1.117 189 I CB -0.068 37.789 38.000 -0.239 0.000 1.091 189 I HN 0.283 nan 8.210 nan 0.000 0.410 190 N N 2.975 121.758 118.700 0.139 0.000 2.205 190 N HA -0.195 4.520 4.740 -0.041 0.000 0.186 190 N C 1.094 176.714 175.510 0.183 0.000 1.015 190 N CA 1.919 55.051 53.050 0.137 0.000 0.862 190 N CB -0.287 38.271 38.487 0.118 0.000 0.986 190 N HN 0.683 nan 8.380 nan 0.000 0.429 191 D N -0.992 119.567 120.400 0.266 0.000 2.328 191 D HA -0.031 4.584 4.640 -0.041 0.000 0.226 191 D C -0.046 176.409 176.300 0.258 0.000 1.066 191 D CA -0.004 54.134 54.000 0.229 0.000 0.861 191 D CB -0.682 40.250 40.800 0.220 0.000 0.912 191 D HN 0.177 nan 8.370 nan 0.000 0.521 192 H N 0.726 119.871 119.070 0.124 0.000 2.562 192 H HA 0.396 4.928 4.556 -0.041 0.000 0.352 192 H C -0.297 175.041 175.328 0.016 0.000 1.125 192 H CA -0.182 55.918 56.048 0.088 0.000 1.379 192 H CB 0.840 30.636 29.762 0.056 0.000 1.464 192 H HN 0.030 nan 8.280 nan 0.000 0.563 193 E N 2.009 122.244 120.200 0.058 0.000 2.145 193 E HA 0.431 4.756 4.350 -0.041 0.000 0.270 193 E C -1.274 175.293 176.600 -0.055 0.000 0.906 193 E CA -0.647 55.763 56.400 0.017 0.000 0.761 193 E CB 0.885 30.625 29.700 0.067 0.000 1.116 193 E HN 0.259 nan 8.360 nan 0.000 0.408 194 V N 3.359 123.188 119.914 -0.142 0.000 2.628 194 V HA 0.513 4.608 4.120 -0.041 0.000 0.306 194 V C -0.383 175.524 176.094 -0.312 0.000 1.045 194 V CA -0.572 61.551 62.300 -0.295 0.000 0.905 194 V CB 2.260 33.838 31.823 -0.408 0.000 0.997 194 V HN 0.735 nan 8.190 nan 0.000 0.436 195 T N 5.399 119.747 114.554 -0.343 0.000 2.937 195 T HA 0.642 4.968 4.350 -0.041 0.000 0.297 195 T C -0.716 173.768 174.700 -0.359 0.000 0.991 195 T CA -0.177 61.757 62.100 -0.277 0.000 0.990 195 T CB 1.043 69.842 68.868 -0.116 0.000 0.991 195 T HN 0.400 nan 8.240 nan 0.000 0.440 196 I N 2.311 122.631 120.570 -0.417 0.000 2.447 196 I HA 0.327 4.472 4.170 -0.041 0.000 0.287 196 I C 0.287 176.269 176.117 -0.226 0.000 1.023 196 I CA -0.781 60.232 61.300 -0.478 0.000 1.083 196 I CB 2.255 39.730 38.000 -0.876 0.000 1.245 196 I HN 0.596 nan 8.210 nan 0.000 0.434 197 E N 5.880 126.031 120.200 -0.081 0.000 1.852 197 E HA 0.468 4.793 4.350 -0.041 0.000 0.276 197 E C -0.673 175.933 176.600 0.010 0.000 1.163 197 E CA -0.187 56.238 56.400 0.041 0.000 1.117 197 E CB 0.340 30.188 29.700 0.247 0.000 1.124 197 E HN 0.673 nan 8.360 nan 0.000 0.458 198 A N 3.261 126.089 122.820 0.013 0.000 2.422 198 A HA 0.349 4.644 4.320 -0.041 0.000 0.302 198 A C -0.279 177.357 177.584 0.088 0.000 1.041 198 A CA -0.773 51.311 52.037 0.079 0.000 0.708 198 A CB 1.457 20.578 19.000 0.203 0.000 1.257 198 A HN 0.455 nan 8.150 nan 0.000 0.414 199 D N 0.559 121.000 120.400 0.068 0.000 2.355 199 D HA 0.124 4.739 4.640 -0.041 0.000 0.206 199 D C 0.823 177.161 176.300 0.062 0.000 1.010 199 D CA 1.966 56.001 54.000 0.058 0.000 0.875 199 D CB 0.643 41.465 40.800 0.036 0.000 0.966 199 D HN 0.744 nan 8.370 nan 0.000 0.512 200 T N -2.099 112.478 114.554 0.039 0.000 2.883 200 T HA 0.610 4.935 4.350 -0.041 0.000 0.296 200 T C -0.720 173.941 174.700 -0.066 0.000 1.117 200 T CA -0.971 61.112 62.100 -0.028 0.000 1.006 200 T CB 2.227 71.025 68.868 -0.117 0.000 1.191 200 T HN 0.102 nan 8.240 nan 0.000 0.508 201 Y N -0.358 119.728 120.300 -0.356 0.000 2.677 201 Y HA 0.786 5.309 4.550 -0.045 0.000 0.334 201 Y C -2.178 173.386 175.900 -0.560 0.000 1.154 201 Y CA -1.929 55.832 58.100 -0.564 0.000 1.070 201 Y CB 1.351 39.356 38.460 -0.758 0.000 1.294 201 Y HN 0.693 nan 8.280 nan 0.000 0.475 202 L N 3.782 124.653 121.223 -0.586 0.000 2.295 202 L HA 0.495 4.810 4.340 -0.041 0.000 0.281 202 L C -2.571 174.086 176.870 -0.355 0.000 1.018 202 L CA -1.973 52.535 54.840 -0.553 0.000 0.841 202 L CB 1.536 43.338 42.059 -0.429 0.000 1.218 202 L HN 0.438 nan 8.230 nan 0.000 0.424 203 P HA 0.166 nan 4.420 nan 0.000 0.272 203 P C -0.532 176.745 177.300 -0.037 0.000 1.223 203 P CA -0.161 62.825 63.100 -0.190 0.000 0.784 203 P CB 1.340 32.864 31.700 -0.294 0.000 0.923 204 V N -1.387 118.560 119.914 0.056 0.000 3.155 204 V HA 0.743 4.838 4.120 -0.041 0.000 0.313 204 V C -0.402 175.720 176.094 0.046 0.000 1.162 204 V CA -0.947 61.374 62.300 0.035 0.000 1.048 204 V CB 1.823 33.650 31.823 0.007 0.000 1.092 204 V HN 0.529 nan 8.190 nan 0.000 0.447 205 D N -0.169 120.253 120.400 0.037 0.000 2.564 205 D HA 0.270 4.885 4.640 -0.041 0.000 0.273 205 D C 1.092 177.421 176.300 0.049 0.000 1.192 205 D CA 0.126 54.151 54.000 0.041 0.000 1.080 205 D CB 0.348 41.166 40.800 0.031 0.000 1.160 205 D HN 0.700 nan 8.370 nan 0.000 0.607 206 E N -0.570 119.658 120.200 0.047 0.000 2.209 206 E HA -0.209 4.116 4.350 -0.041 0.000 0.196 206 E C 1.246 177.879 176.600 0.054 0.000 0.993 206 E CA 1.970 58.401 56.400 0.053 0.000 0.819 206 E CB -1.123 28.604 29.700 0.045 0.000 0.745 206 E HN 0.625 nan 8.360 nan 0.000 0.477 207 T N -1.308 113.272 114.554 0.043 0.000 3.086 207 T HA 0.372 4.697 4.350 -0.041 0.000 0.250 207 T C 1.157 175.877 174.700 0.034 0.000 1.074 207 T CA 0.136 62.259 62.100 0.039 0.000 0.988 207 T CB -0.206 68.679 68.868 0.028 0.000 0.988 207 T HN 0.252 nan 8.240 nan 0.000 0.530 208 L N -0.110 121.133 121.223 0.034 0.000 4.236 208 L HA -0.085 4.230 4.340 -0.041 0.000 0.399 208 L C -0.657 176.218 176.870 0.009 0.000 1.146 208 L CA -0.268 54.582 54.840 0.018 0.000 0.947 208 L CB -1.929 40.139 42.059 0.016 0.000 2.149 208 L HN 0.338 nan 8.230 nan 0.000 0.705 209 I N 0.841 121.423 120.570 0.021 0.000 2.437 209 I HA 0.439 4.584 4.170 -0.041 0.000 0.298 209 I C -1.730 174.412 176.117 0.041 0.000 0.984 209 I CA -2.155 59.163 61.300 0.031 0.000 1.214 209 I CB 1.256 39.272 38.000 0.027 0.000 1.365 209 I HN -0.242 nan 8.210 nan 0.000 0.469 210 P HA 0.047 nan 4.420 nan 0.000 0.267 210 P C 0.984 178.324 177.300 0.067 0.000 1.200 210 P CA 0.120 63.276 63.100 0.093 0.000 0.772 210 P CB 0.380 32.221 31.700 0.236 0.000 0.855 211 T N -0.691 113.886 114.554 0.037 0.000 2.951 211 T HA 0.098 4.423 4.350 -0.041 0.000 0.268 211 T C 1.351 176.062 174.700 0.018 0.000 1.073 211 T CA 1.149 63.258 62.100 0.015 0.000 1.134 211 T CB -0.766 68.097 68.868 -0.009 0.000 0.884 211 T HN 0.631 nan 8.240 nan 0.000 0.479 212 G N 0.565 109.411 108.800 0.076 0.000 2.231 212 G HA2 -0.184 3.751 3.960 -0.041 0.000 0.206 212 G HA3 -0.184 3.751 3.960 -0.041 0.000 0.206 212 G C -0.177 174.813 174.900 0.151 0.000 0.996 212 G CA 0.024 45.178 45.100 0.089 0.000 0.645 212 G HN 0.750 nan 8.290 nan 0.000 0.498 213 E N 0.774 121.002 120.200 0.046 0.000 2.313 213 E HA 0.470 4.796 4.350 -0.041 0.000 0.276 213 E C -0.172 176.359 176.600 -0.116 0.000 1.031 213 E CA -0.437 55.945 56.400 -0.031 0.000 0.857 213 E CB 1.165 30.805 29.700 -0.099 0.000 1.040 213 E HN 0.096 nan 8.360 nan 0.000 0.408 214 V N 4.447 124.299 119.914 -0.103 0.000 2.247 214 V HA 0.300 4.395 4.120 -0.041 0.000 0.262 214 V C 0.201 176.143 176.094 -0.253 0.000 1.096 214 V CA -0.493 61.680 62.300 -0.212 0.000 0.895 214 V CB 0.296 32.071 31.823 -0.080 0.000 1.141 214 V HN 0.687 nan 8.190 nan 0.000 0.478 215 A N 7.714 130.267 122.820 -0.445 0.000 2.331 215 A HA 0.776 5.072 4.320 -0.041 0.000 0.283 215 A C -2.390 175.041 177.584 -0.254 0.000 1.142 215 A CA -1.531 50.269 52.037 -0.396 0.000 0.812 215 A CB 0.365 18.981 19.000 -0.640 0.000 1.074 215 A HN 0.524 nan 8.150 nan 0.000 0.497 216 P HA 0.136 nan 4.420 nan 0.000 0.271 216 P C 1.008 178.393 177.300 0.140 0.000 1.218 216 P CA -0.098 63.014 63.100 0.021 0.000 0.780 216 P CB 0.787 32.505 31.700 0.029 0.000 0.901 217 V N -0.886 119.136 119.914 0.179 0.000 3.406 217 V HA 0.013 4.108 4.120 -0.041 0.000 0.263 217 V C 0.899 177.095 176.094 0.170 0.000 1.172 217 V CA 0.567 63.010 62.300 0.239 0.000 1.140 217 V CB -1.024 30.933 31.823 0.224 0.000 0.784 217 V HN 0.346 nan 8.190 nan 0.000 0.467 218 Q N 1.607 121.482 119.800 0.125 0.000 2.308 218 Q HA 0.136 4.451 4.340 -0.041 0.000 0.313 218 Q C 1.530 177.603 176.000 0.122 0.000 1.075 218 Q CA 1.700 57.566 55.803 0.104 0.000 0.995 218 Q CB 0.412 29.197 28.738 0.077 0.000 1.107 218 Q HN 1.007 nan 8.270 nan 0.000 0.380 219 G N 2.668 111.543 108.800 0.125 0.000 2.196 219 G HA2 -0.332 3.604 3.960 -0.041 0.000 0.268 219 G HA3 -0.332 3.604 3.960 -0.041 0.000 0.268 219 G C 0.439 175.459 174.900 0.201 0.000 0.975 219 G CA 1.004 46.194 45.100 0.150 0.000 0.648 219 G HN 0.774 nan 8.290 nan 0.000 0.538 220 T N -3.481 111.185 114.554 0.187 0.000 2.923 220 T HA 0.773 5.098 4.350 -0.041 0.000 0.281 220 T C 1.476 176.150 174.700 -0.043 0.000 0.995 220 T CA 0.369 62.590 62.100 0.200 0.000 0.985 220 T CB 1.814 70.863 68.868 0.301 0.000 1.114 220 T HN 1.300 nan 8.240 nan 0.000 0.548 221 A N -0.326 122.305 122.820 -0.315 0.000 2.206 221 A HA 0.267 4.562 4.320 -0.041 0.000 0.211 221 A C 1.296 178.556 177.584 -0.540 0.000 1.158 221 A CA 0.202 51.565 52.037 -1.123 0.000 0.761 221 A CB -1.056 17.333 19.000 -1.019 0.000 0.801 221 A HN 0.753 nan 8.150 nan 0.000 0.473 222 F N -0.160 119.667 119.950 -0.206 0.000 2.797 222 F HA 0.113 4.612 4.527 -0.047 0.000 0.302 222 F C 0.631 176.407 175.800 -0.041 0.000 1.130 222 F CA -0.306 57.577 58.000 -0.195 0.000 1.387 222 F CB 0.236 38.715 39.000 -0.867 0.000 1.107 222 F HN 0.100 nan 8.300 nan 0.000 0.577 223 D N 1.359 121.786 120.400 0.045 0.000 2.402 223 D HA 0.135 4.750 4.640 -0.041 0.000 0.235 223 D C 0.359 176.613 176.300 -0.078 0.000 1.226 223 D CA 0.267 54.287 54.000 0.034 0.000 0.918 223 D CB 0.213 41.045 40.800 0.053 0.000 1.043 223 D HN 0.247 nan 8.370 nan 0.000 0.506 224 L N 3.491 124.635 121.223 -0.132 0.000 2.872 224 L HA 0.291 4.606 4.340 -0.041 0.000 0.245 224 L C 1.874 178.618 176.870 -0.209 0.000 1.211 224 L CA -0.286 54.386 54.840 -0.280 0.000 1.013 224 L CB 0.128 41.887 42.059 -0.500 0.000 1.326 224 L HN 0.129 nan 8.230 nan 0.000 0.525 225 R N 0.448 120.882 120.500 -0.111 0.000 2.237 225 R HA 0.008 4.323 4.340 -0.041 0.000 0.219 225 R C 0.163 176.413 176.300 -0.083 0.000 1.080 225 R CA 0.780 56.833 56.100 -0.078 0.000 0.995 225 R CB -0.047 30.232 30.300 -0.035 0.000 0.875 225 R HN 0.269 nan 8.270 nan 0.000 0.462 226 K N 1.023 121.368 120.400 -0.091 0.000 2.345 226 K HA 0.303 4.599 4.320 -0.041 0.000 0.255 226 K C -2.633 173.904 176.600 -0.105 0.000 0.934 226 K CA -2.522 53.717 56.287 -0.080 0.000 0.801 226 K CB 1.947 34.420 32.500 -0.046 0.000 1.137 226 K HN -0.243 nan 8.250 nan 0.000 0.424 227 P HA -0.106 nan 4.420 nan 0.000 0.261 227 P C -0.665 176.585 177.300 -0.084 0.000 1.173 227 P CA -0.122 62.917 63.100 -0.102 0.000 0.760 227 P CB 0.342 32.000 31.700 -0.070 0.000 0.783 228 V N -0.060 119.784 119.914 -0.117 0.000 2.876 228 V HA 0.572 4.668 4.120 -0.041 0.000 0.312 228 V C -0.318 175.755 176.094 -0.036 0.000 1.085 228 V CA -1.436 60.818 62.300 -0.077 0.000 0.945 228 V CB 2.114 33.815 31.823 -0.204 0.000 1.017 228 V HN 0.302 nan 8.190 nan 0.000 0.428 229 E N 2.333 122.555 120.200 0.037 0.000 2.223 229 E HA 0.308 4.633 4.350 -0.041 0.000 0.282 229 E C 0.503 177.160 176.600 0.095 0.000 1.046 229 E CA -0.417 56.021 56.400 0.063 0.000 0.857 229 E CB 1.449 31.192 29.700 0.071 0.000 1.055 229 E HN 0.772 nan 8.360 nan 0.000 0.409 230 L N 5.187 126.466 121.223 0.092 0.000 1.971 230 L HA -0.077 4.239 4.340 -0.041 0.000 0.215 230 L C 1.870 178.810 176.870 0.116 0.000 1.072 230 L CA 2.784 57.693 54.840 0.114 0.000 0.758 230 L CB -1.077 41.043 42.059 0.103 0.000 0.889 230 L HN 0.816 nan 8.230 nan 0.000 0.433 231 G N -1.113 107.744 108.800 0.095 0.000 2.491 231 G HA2 -0.337 3.598 3.960 -0.041 0.000 0.218 231 G HA3 -0.337 3.598 3.960 -0.041 0.000 0.218 231 G C 1.754 176.700 174.900 0.077 0.000 1.180 231 G CA 0.934 46.080 45.100 0.076 0.000 0.774 231 G HN 0.359 nan 8.290 nan 0.000 0.562 232 K N -0.157 120.298 120.400 0.091 0.000 2.009 232 K HA -0.220 4.075 4.320 -0.041 0.000 0.210 232 K C 2.201 178.865 176.600 0.107 0.000 1.049 232 K CA 1.937 58.273 56.287 0.082 0.000 0.929 232 K CB -0.425 32.125 32.500 0.082 0.000 0.714 232 K HN 0.464 nan 8.250 nan 0.000 0.440 233 H N 0.689 119.802 119.070 0.071 0.000 2.319 233 H HA -0.073 4.459 4.556 -0.040 0.000 0.299 233 H C 2.076 177.476 175.328 0.119 0.000 1.092 233 H CA 2.084 58.212 56.048 0.133 0.000 1.302 233 H CB -0.199 29.607 29.762 0.073 0.000 1.373 233 H HN 0.121 nan 8.280 nan 0.000 0.497 234 L N -0.083 121.196 121.223 0.095 0.000 2.131 234 L HA -0.206 4.109 4.340 -0.041 0.000 0.210 234 L C 2.687 179.511 176.870 -0.077 0.000 1.092 234 L CA 1.571 56.377 54.840 -0.057 0.000 0.759 234 L CB -0.438 41.564 42.059 -0.096 0.000 0.903 234 L HN 0.472 nan 8.230 nan 0.000 0.435 235 Q N 0.139 119.906 119.800 -0.055 0.000 2.020 235 Q HA -0.205 4.110 4.340 -0.041 0.000 0.198 235 Q C 1.683 177.505 176.000 -0.298 0.000 0.974 235 Q CA 1.715 57.454 55.803 -0.106 0.000 0.829 235 Q CB 0.149 28.858 28.738 -0.050 0.000 0.894 235 Q HN 0.411 nan 8.270 nan 0.000 0.433 236 D N -0.307 119.936 120.400 -0.263 0.000 2.221 236 D HA -0.150 4.465 4.640 -0.041 0.000 0.204 236 D C 0.936 176.720 176.300 -0.859 0.000 0.982 236 D CA 1.055 54.768 54.000 -0.478 0.000 0.857 236 D CB -0.057 40.539 40.800 -0.340 0.000 0.934 236 D HN 0.279 nan 8.370 nan 0.000 0.475 237 F N -0.365 119.252 119.950 -0.556 0.000 2.695 237 F HA 0.117 4.621 4.527 -0.038 0.000 0.303 237 F C 0.405 175.994 175.800 -0.351 0.000 1.091 237 F CA -0.132 57.584 58.000 -0.472 0.000 1.300 237 F CB -0.052 38.669 39.000 -0.465 0.000 1.071 237 F HN -0.046 nan 8.300 nan 0.000 0.578 238 H N -0.187 118.859 119.070 -0.041 0.000 2.791 238 H HA -0.149 4.382 4.556 -0.041 0.000 0.302 238 H C -0.098 175.203 175.328 -0.044 0.000 1.198 238 H CA 0.293 56.316 56.048 -0.041 0.000 1.145 238 H CB -1.975 27.762 29.762 -0.042 0.000 1.385 238 H HN 0.246 nan 8.280 nan 0.000 0.409 239 L N 0.817 122.021 121.223 -0.033 0.000 2.334 239 L HA 0.220 4.536 4.340 -0.041 0.000 0.275 239 L C 1.841 178.641 176.870 -0.117 0.000 1.036 239 L CA -0.192 54.567 54.840 -0.135 0.000 0.807 239 L CB 1.337 43.168 42.059 -0.380 0.000 1.231 239 L HN 0.184 nan 8.230 nan 0.000 0.438 240 N N 0.730 119.374 118.700 -0.093 0.000 2.416 240 N HA 0.030 4.745 4.740 -0.041 0.000 0.177 240 N C 0.371 175.861 175.510 -0.034 0.000 1.036 240 N CA 0.784 53.818 53.050 -0.026 0.000 0.901 240 N CB 0.701 39.183 38.487 -0.007 0.000 0.976 240 N HN 0.859 nan 8.380 nan 0.000 0.444 241 G N -0.659 107.991 108.800 -0.250 0.000 2.352 241 G HA2 0.224 4.160 3.960 -0.041 0.000 0.283 241 G HA3 0.224 4.160 3.960 -0.041 0.000 0.283 241 G C -1.856 172.737 174.900 -0.512 0.000 1.308 241 G CA -0.844 44.003 45.100 -0.421 0.000 0.892 241 G HN 0.067 nan 8.290 nan 0.000 0.504 242 F N -0.058 119.779 119.950 -0.187 0.000 2.579 242 F HA 0.750 5.252 4.527 -0.043 0.000 0.324 242 F C -0.016 175.844 175.800 0.100 0.000 1.058 242 F CA -0.374 57.640 58.000 0.024 0.000 0.944 242 F CB 2.674 41.636 39.000 -0.064 0.000 1.245 242 F HN 0.386 nan 8.300 nan 0.000 0.477 243 D N 0.625 121.356 120.400 0.552 0.000 3.595 243 D HA 0.147 4.762 4.640 -0.041 0.000 0.253 243 D C -1.467 174.840 176.300 0.012 0.000 1.395 243 D CA -0.254 53.938 54.000 0.320 0.000 0.820 243 D CB -0.424 40.554 40.800 0.296 0.000 1.431 243 D HN 0.547 nan 8.370 nan 0.000 0.690 244 H N -0.561 118.688 119.070 0.298 0.000 2.821 244 H HA 0.486 5.016 4.556 -0.043 0.000 0.373 244 H C -0.357 175.020 175.328 0.082 0.000 1.165 244 H CA -0.917 55.210 56.048 0.132 0.000 1.154 244 H CB 1.327 31.104 29.762 0.024 0.000 1.765 244 H HN 0.015 nan 8.280 nan 0.000 0.549 245 N N 1.272 120.002 118.700 0.049 0.000 2.434 245 N HA 0.207 4.922 4.740 -0.041 0.000 0.272 245 N C -1.464 173.927 175.510 -0.199 0.000 1.040 245 N CA -0.269 52.773 53.050 -0.013 0.000 0.956 245 N CB 0.390 38.788 38.487 -0.149 0.000 1.108 245 N HN 0.248 nan 8.380 nan 0.000 0.481 246 F N 2.513 122.422 119.950 -0.069 0.000 2.408 246 F HA 0.345 4.841 4.527 -0.051 0.000 0.344 246 F C 0.340 176.026 175.800 -0.190 0.000 1.112 246 F CA -0.871 57.064 58.000 -0.108 0.000 1.096 246 F CB 0.845 39.798 39.000 -0.078 0.000 1.129 246 F HN 0.342 nan 8.300 nan 0.000 0.486 247 C N 5.430 124.656 119.300 -0.124 0.000 2.464 247 C HA 0.432 4.867 4.460 -0.041 0.000 0.370 247 C C 0.460 175.508 174.990 0.098 0.000 1.267 247 C CA -1.049 57.907 59.018 -0.103 0.000 1.781 247 C CB -1.248 26.314 27.740 -0.298 0.000 2.431 247 C HN 0.548 nan 8.230 nan 0.000 0.556 248 L N 3.112 124.439 121.223 0.174 0.000 2.399 248 L HA 0.343 4.658 4.340 -0.041 0.000 0.266 248 L C 0.792 177.664 176.870 0.002 0.000 1.114 248 L CA -0.309 54.582 54.840 0.085 0.000 0.804 248 L CB 0.572 42.705 42.059 0.124 0.000 1.146 248 L HN 0.593 nan 8.230 nan 0.000 0.451 249 K N 1.800 122.155 120.400 -0.074 0.000 2.121 249 K HA 0.149 4.444 4.320 -0.041 0.000 0.235 249 K C 0.128 176.546 176.600 -0.304 0.000 1.200 249 K CA -0.263 55.959 56.287 -0.110 0.000 1.115 249 K CB -0.118 32.349 32.500 -0.056 0.000 1.474 249 K HN 0.768 nan 8.250 nan 0.000 0.295 250 G N 1.242 109.881 108.800 -0.269 0.000 2.390 250 G HA2 0.255 4.190 3.960 -0.041 0.000 0.270 250 G HA3 0.255 4.190 3.960 -0.041 0.000 0.270 250 G C -0.331 174.479 174.900 -0.151 0.000 1.211 250 G CA -0.411 44.492 45.100 -0.327 0.000 0.842 250 G HN 0.543 nan 8.290 nan 0.000 0.519 251 S N 0.675 116.313 115.700 -0.104 0.000 2.851 251 S HA 0.595 5.040 4.470 -0.041 0.000 0.313 251 S C 0.092 174.743 174.600 0.085 0.000 1.163 251 S CA -0.885 57.312 58.200 -0.005 0.000 0.850 251 S CB 1.772 64.978 63.200 0.011 0.000 1.245 251 S HN 0.289 nan 8.310 nan 0.000 0.558 252 K N 0.743 121.196 120.400 0.090 0.000 2.437 252 K HA 0.412 4.707 4.320 -0.041 0.000 0.205 252 K C -0.194 176.491 176.600 0.142 0.000 1.026 252 K CA -0.120 56.239 56.287 0.119 0.000 1.153 252 K CB 0.053 32.567 32.500 0.022 0.000 0.863 252 K HN 0.438 nan 8.250 nan 0.000 0.502 253 E N 1.537 121.843 120.200 0.178 0.000 2.319 253 E HA 0.061 4.386 4.350 -0.041 0.000 0.268 253 E C -0.341 176.368 176.600 0.182 0.000 1.050 253 E CA -0.582 55.908 56.400 0.149 0.000 0.878 253 E CB 0.942 30.701 29.700 0.098 0.000 1.066 253 E HN 0.030 nan 8.360 nan 0.000 0.406 254 K N 3.501 123.919 120.400 0.029 0.000 2.430 254 K HA -0.046 4.249 4.320 -0.041 0.000 0.280 254 K C -0.500 176.042 176.600 -0.096 0.000 1.063 254 K CA 0.293 56.476 56.287 -0.174 0.000 1.071 254 K CB -0.011 32.163 32.500 -0.543 0.000 0.899 254 K HN 0.547 nan 8.250 nan 0.000 0.473 255 H N 2.611 121.708 119.070 0.045 0.000 2.821 255 H HA 0.232 4.763 4.556 -0.041 0.000 0.373 255 H C -0.845 174.558 175.328 0.125 0.000 1.165 255 H CA -1.048 55.055 56.048 0.092 0.000 1.154 255 H CB 0.598 30.398 29.762 0.064 0.000 1.765 255 H HN 0.456 nan 8.280 nan 0.000 0.549 256 F N 1.529 121.539 119.950 0.101 0.000 2.572 256 F HA 0.143 4.655 4.527 -0.025 0.000 0.370 256 F C 0.828 176.503 175.800 -0.209 0.000 1.103 256 F CA 0.047 57.893 58.000 -0.256 0.000 1.286 256 F CB 0.727 39.609 39.000 -0.198 0.000 1.105 256 F HN 0.708 nan 8.300 nan 0.000 0.583 257 C N 5.032 123.507 119.300 -1.376 0.000 2.370 257 C HA 0.841 5.277 4.460 -0.041 0.000 0.348 257 C C 0.453 174.717 174.990 -1.209 0.000 1.477 257 C CA 0.682 59.152 59.018 -0.914 0.000 2.302 257 C CB -0.679 26.706 27.740 -0.592 0.000 2.220 257 C HN 1.073 nan 8.230 nan 0.000 0.625 258 A N 0.363 122.258 122.820 -1.542 0.000 2.608 258 A HA 0.758 5.053 4.320 -0.041 0.000 0.292 258 A C -1.175 175.998 177.584 -0.686 0.000 1.066 258 A CA -0.495 50.944 52.037 -0.997 0.000 0.676 258 A CB 0.781 19.352 19.000 -0.715 0.000 1.277 258 A HN 0.551 nan 8.150 nan 0.000 0.413 259 R N 0.745 121.100 120.500 -0.241 0.000 2.561 259 R HA 0.710 5.025 4.340 -0.041 0.000 0.297 259 R C -2.067 174.138 176.300 -0.159 0.000 0.969 259 R CA -0.387 55.662 56.100 -0.085 0.000 0.879 259 R CB 1.974 32.335 30.300 0.102 0.000 1.178 259 R HN 0.595 nan 8.270 nan 0.000 0.445 260 V N 4.477 124.323 119.914 -0.113 0.000 2.483 260 V HA 0.369 4.464 4.120 -0.041 0.000 0.297 260 V C -0.634 175.504 176.094 0.072 0.000 1.027 260 V CA -0.736 61.521 62.300 -0.073 0.000 0.855 260 V CB 1.410 33.174 31.823 -0.098 0.000 0.995 260 V HN 0.749 nan 8.190 nan 0.000 0.424 261 H N 4.621 123.662 119.070 -0.049 0.000 2.572 261 H HA 0.478 5.008 4.556 -0.043 0.000 0.359 261 H C -1.496 173.802 175.328 -0.051 0.000 1.134 261 H CA -0.608 55.422 56.048 -0.029 0.000 1.187 261 H CB 1.917 31.654 29.762 -0.041 0.000 1.597 261 H HN 0.827 nan 8.280 nan 0.000 0.524 262 H N 4.200 122.810 119.070 -0.767 0.000 2.791 262 H HA 0.282 4.815 4.556 -0.039 0.000 0.272 262 H C -0.072 174.784 175.328 -0.786 0.000 1.188 262 H CA 0.177 55.794 56.048 -0.719 0.000 1.436 262 H CB 1.073 30.506 29.762 -0.550 0.000 1.467 262 H HN 0.840 nan 8.280 nan 0.000 0.500 263 A N 4.196 126.366 122.820 -1.083 0.000 1.917 263 A HA -0.208 4.087 4.320 -0.041 0.000 0.219 263 A C 2.416 179.732 177.584 -0.446 0.000 1.182 263 A CA 1.836 53.507 52.037 -0.611 0.000 0.633 263 A CB -0.694 18.196 19.000 -0.183 0.000 0.819 263 A HN 0.745 nan 8.150 nan 0.000 0.448 264 A N -0.027 122.392 122.820 -0.668 0.000 1.908 264 A HA -0.111 4.184 4.320 -0.041 0.000 0.218 264 A C 2.490 179.947 177.584 -0.212 0.000 1.181 264 A CA 2.548 54.348 52.037 -0.396 0.000 0.627 264 A CB -0.781 17.997 19.000 -0.371 0.000 0.818 264 A HN 1.092 nan 8.150 nan 0.000 0.445 265 S N -2.849 112.738 115.700 -0.188 0.000 2.486 265 S HA 0.384 4.829 4.470 -0.041 0.000 0.220 265 S C 1.570 176.199 174.600 0.049 0.000 1.011 265 S CA 1.173 59.420 58.200 0.079 0.000 0.921 265 S CB -0.013 63.378 63.200 0.317 0.000 0.785 265 S HN 1.943 nan 8.310 nan 0.000 0.517 266 G N 1.618 110.402 108.800 -0.027 0.000 2.176 266 G HA2 -0.266 3.669 3.960 -0.041 0.000 0.253 266 G HA3 -0.266 3.669 3.960 -0.041 0.000 0.253 266 G C 0.167 175.161 174.900 0.158 0.000 0.979 266 G CA 0.000 45.148 45.100 0.079 0.000 0.641 266 G HN 0.600 nan 8.290 nan 0.000 0.530 267 R N -0.288 120.299 120.500 0.144 0.000 2.623 267 R HA 0.433 4.748 4.340 -0.041 0.000 0.271 267 R C -0.230 176.218 176.300 0.246 0.000 1.043 267 R CA 0.374 56.591 56.100 0.196 0.000 1.083 267 R CB 1.014 31.432 30.300 0.197 0.000 0.974 267 R HN 0.147 nan 8.270 nan 0.000 0.436 268 V N 4.071 124.142 119.914 0.262 0.000 2.760 268 V HA 0.297 4.392 4.120 -0.041 0.000 0.309 268 V C -1.158 175.032 176.094 0.159 0.000 1.077 268 V CA -0.919 61.515 62.300 0.225 0.000 0.910 268 V CB 1.979 33.908 31.823 0.177 0.000 1.008 268 V HN 0.466 nan 8.190 nan 0.000 0.424 269 L N 4.335 125.584 121.223 0.044 0.000 2.349 269 L HA 0.727 5.043 4.340 -0.041 0.000 0.278 269 L C -0.477 176.286 176.870 -0.178 0.000 0.996 269 L CA 0.162 54.879 54.840 -0.206 0.000 0.825 269 L CB 1.681 43.573 42.059 -0.278 0.000 1.243 269 L HN 0.736 nan 8.230 nan 0.000 0.412 270 E N 3.828 123.917 120.200 -0.185 0.000 2.238 270 E HA 0.693 5.018 4.350 -0.041 0.000 0.267 270 E C -1.440 175.021 176.600 -0.232 0.000 0.887 270 E CA -0.924 55.395 56.400 -0.135 0.000 0.769 270 E CB 2.753 32.501 29.700 0.080 0.000 1.187 270 E HN 0.442 nan 8.360 nan 0.000 0.416 271 V N 3.203 122.808 119.914 -0.514 0.000 2.531 271 V HA 0.397 4.492 4.120 -0.041 0.000 0.301 271 V C -1.313 174.297 176.094 -0.807 0.000 1.034 271 V CA -0.833 61.158 62.300 -0.514 0.000 0.865 271 V CB 0.703 32.252 31.823 -0.457 0.000 0.995 271 V HN 0.581 nan 8.190 nan 0.000 0.424 272 Y N 1.874 122.042 120.300 -0.220 0.000 2.485 272 Y HA 0.821 5.346 4.550 -0.042 0.000 0.345 272 Y C 0.418 176.329 175.900 0.018 0.000 0.998 272 Y CA -0.588 57.398 58.100 -0.190 0.000 1.059 272 Y CB 2.502 40.755 38.460 -0.346 0.000 1.234 272 Y HN 0.640 nan 8.280 nan 0.000 0.461 273 T N -1.084 113.456 114.554 -0.024 0.000 2.749 273 T HA 0.286 4.611 4.350 -0.041 0.000 0.310 273 T C 0.294 174.817 174.700 -0.295 0.000 1.496 273 T CA -0.015 62.103 62.100 0.031 0.000 1.006 273 T CB 1.049 69.860 68.868 -0.095 0.000 1.457 273 T HN 0.739 nan 8.240 nan 0.000 0.497 274 T N -0.261 114.318 114.554 0.042 0.000 3.040 274 T HA 0.280 4.605 4.350 -0.041 0.000 0.250 274 T C 0.575 175.432 174.700 0.262 0.000 1.058 274 T CA -0.165 62.023 62.100 0.146 0.000 0.988 274 T CB 0.126 69.175 68.868 0.301 0.000 0.993 274 T HN 0.471 nan 8.240 nan 0.000 0.519 275 Q N 2.130 121.974 119.800 0.072 0.000 2.394 275 Q HA 0.197 4.512 4.340 -0.041 0.000 0.248 275 Q C -1.778 174.331 176.000 0.182 0.000 0.992 275 Q CA -1.814 53.963 55.803 -0.043 0.000 0.888 275 Q CB 1.198 29.845 28.738 -0.151 0.000 1.257 275 Q HN 0.185 nan 8.270 nan 0.000 0.462 276 P HA 0.028 nan 4.420 nan 0.000 0.236 276 P C 0.071 177.579 177.300 0.347 0.000 1.177 276 P CA 0.653 63.824 63.100 0.118 0.000 0.773 276 P CB 0.509 32.118 31.700 -0.151 0.000 0.878 277 G N -1.587 107.394 108.800 0.301 0.000 2.645 277 G HA2 0.517 4.452 3.960 -0.041 0.000 0.292 277 G HA3 0.517 4.452 3.960 -0.041 0.000 0.292 277 G C -2.169 172.827 174.900 0.159 0.000 1.415 277 G CA -0.413 44.874 45.100 0.312 0.000 0.785 277 G HN -0.033 nan 8.290 nan 0.000 0.483 278 V N -0.490 119.507 119.914 0.140 0.000 2.777 278 V HA 0.686 4.782 4.120 -0.041 0.000 0.306 278 V C -1.357 174.859 176.094 0.202 0.000 1.112 278 V CA -0.674 61.693 62.300 0.113 0.000 0.917 278 V CB 1.986 33.824 31.823 0.024 0.000 1.018 278 V HN 0.944 nan 8.190 nan 0.000 0.426 279 Q N 4.559 124.471 119.800 0.187 0.000 2.274 279 Q HA 0.490 4.806 4.340 -0.041 0.000 0.256 279 Q C -1.438 174.778 176.000 0.361 0.000 0.927 279 Q CA -0.138 55.813 55.803 0.247 0.000 0.939 279 Q CB 1.285 30.111 28.738 0.148 0.000 1.201 279 Q HN 0.671 nan 8.270 nan 0.000 0.426 280 F N 6.031 126.143 119.950 0.271 0.000 2.382 280 F HA 0.391 4.878 4.527 -0.067 0.000 0.361 280 F C -2.127 173.889 175.800 0.361 0.000 1.109 280 F CA -1.277 56.849 58.000 0.210 0.000 1.031 280 F CB 0.543 39.550 39.000 0.011 0.000 1.234 280 F HN 0.568 nan 8.300 nan 0.000 0.445 281 Y N 5.047 125.333 120.300 -0.024 0.000 2.326 281 Y HA 0.324 4.835 4.550 -0.064 0.000 0.329 281 Y C 0.357 176.187 175.900 -0.118 0.000 0.973 281 Y CA -1.162 56.892 58.100 -0.076 0.000 1.162 281 Y CB 1.551 40.021 38.460 0.016 0.000 1.147 281 Y HN 0.588 nan 8.280 nan 0.000 0.456 282 T N 1.532 115.696 114.554 -0.650 0.000 3.473 282 T HA 0.280 4.606 4.350 -0.041 0.000 0.247 282 T C 1.197 175.574 174.700 -0.539 0.000 1.010 282 T CA 0.136 61.913 62.100 -0.539 0.000 0.940 282 T CB -0.911 67.644 68.868 -0.523 0.000 1.068 282 T HN 1.515 nan 8.240 nan 0.000 0.604 283 G N 2.321 110.448 108.800 -1.121 0.000 2.305 283 G HA2 -0.327 3.608 3.960 -0.041 0.000 0.287 283 G HA3 -0.327 3.608 3.960 -0.041 0.000 0.287 283 G C 0.863 175.723 174.900 -0.067 0.000 1.036 283 G CA 0.218 45.044 45.100 -0.457 0.000 0.887 283 G HN 0.563 nan 8.290 nan 0.000 0.505 284 N N -0.282 118.298 118.700 -0.200 0.000 2.166 284 N HA -0.090 4.626 4.740 -0.041 0.000 0.186 284 N C 1.671 177.157 175.510 -0.040 0.000 1.019 284 N CA 1.487 54.520 53.050 -0.029 0.000 0.856 284 N CB -0.324 38.080 38.487 -0.138 0.000 0.993 284 N HN 0.572 nan 8.380 nan 0.000 0.426 285 F N 1.032 121.214 119.950 0.386 0.000 2.802 285 F HA 0.171 4.668 4.527 -0.051 0.000 0.300 285 F C 0.818 176.768 175.800 0.249 0.000 1.168 285 F CA -0.254 57.928 58.000 0.303 0.000 1.433 285 F CB -0.132 39.071 39.000 0.338 0.000 1.115 285 F HN -0.152 nan 8.300 nan 0.000 0.582 286 L N 1.502 122.950 121.223 0.376 0.000 2.416 286 L HA 0.050 4.365 4.340 -0.041 0.000 0.272 286 L C 0.495 177.482 176.870 0.195 0.000 1.161 286 L CA -0.054 54.964 54.840 0.297 0.000 0.845 286 L CB 0.404 42.625 42.059 0.270 0.000 1.119 286 L HN 0.125 nan 8.230 nan 0.000 0.464 287 D N 0.151 120.659 120.400 0.179 0.000 2.501 287 D HA 0.147 4.763 4.640 -0.041 0.000 0.224 287 D C 0.979 177.333 176.300 0.090 0.000 1.202 287 D CA 0.085 54.156 54.000 0.117 0.000 0.829 287 D CB 0.591 41.462 40.800 0.119 0.000 1.023 287 D HN 0.657 nan 8.370 nan 0.000 0.499 288 G N 0.914 109.779 108.800 0.109 0.000 2.273 288 G HA2 -0.299 3.637 3.960 -0.041 0.000 0.280 288 G HA3 -0.299 3.637 3.960 -0.041 0.000 0.280 288 G C 0.794 175.715 174.900 0.034 0.000 1.047 288 G CA 0.954 46.096 45.100 0.070 0.000 0.869 288 G HN 0.706 nan 8.290 nan 0.000 0.502 289 T N -2.824 111.760 114.554 0.050 0.000 3.040 289 T HA 0.549 4.874 4.350 -0.041 0.000 0.266 289 T C 0.864 175.564 174.700 -0.000 0.000 1.005 289 T CA -0.198 61.913 62.100 0.019 0.000 0.906 289 T CB 0.440 69.327 68.868 0.032 0.000 1.082 289 T HN 0.375 nan 8.240 nan 0.000 0.531 290 L N 2.443 123.675 121.223 0.015 0.000 2.312 290 L HA 0.449 4.764 4.340 -0.041 0.000 0.281 290 L C 0.155 176.954 176.870 -0.117 0.000 1.070 290 L CA -0.955 53.891 54.840 0.010 0.000 0.805 290 L CB 1.230 43.376 42.059 0.145 0.000 1.174 290 L HN 0.173 nan 8.230 nan 0.000 0.434 291 K N 2.953 123.316 120.400 -0.060 0.000 2.142 291 K HA 0.291 4.587 4.320 -0.041 0.000 0.250 291 K C 0.394 176.981 176.600 -0.021 0.000 1.148 291 K CA -0.345 55.886 56.287 -0.093 0.000 1.040 291 K CB 0.226 32.680 32.500 -0.078 0.000 1.569 291 K HN 0.698 nan 8.250 nan 0.000 0.361 292 G N 2.087 110.699 108.800 -0.313 0.000 2.516 292 G HA2 0.066 4.001 3.960 -0.041 0.000 0.276 292 G HA3 0.066 4.001 3.960 -0.041 0.000 0.276 292 G C -0.500 174.331 174.900 -0.115 0.000 1.390 292 G CA -0.753 44.143 45.100 -0.338 0.000 1.050 292 G HN 0.430 nan 8.290 nan 0.000 0.519 293 K N 0.359 120.734 120.400 -0.041 0.000 2.270 293 K HA 0.103 4.398 4.320 -0.041 0.000 0.276 293 K C -0.032 176.560 176.600 -0.013 0.000 1.023 293 K CA -0.165 56.127 56.287 0.009 0.000 0.955 293 K CB 0.346 32.871 32.500 0.042 0.000 0.975 293 K HN 0.438 nan 8.250 nan 0.000 0.471 294 N N 1.386 120.084 118.700 -0.004 0.000 2.727 294 N HA -0.189 4.526 4.740 -0.041 0.000 0.249 294 N C 0.436 175.924 175.510 -0.037 0.000 1.048 294 N CA 1.258 54.302 53.050 -0.010 0.000 0.714 294 N CB -1.542 36.948 38.487 0.005 0.000 0.959 294 N HN 1.036 nan 8.380 nan 0.000 0.544 295 G N -2.076 106.689 108.800 -0.059 0.000 2.180 295 G HA2 -0.196 3.740 3.960 -0.041 0.000 0.263 295 G HA3 -0.196 3.740 3.960 -0.041 0.000 0.263 295 G C 0.370 175.194 174.900 -0.127 0.000 0.989 295 G CA 1.101 46.153 45.100 -0.081 0.000 0.692 295 G HN 1.212 nan 8.290 nan 0.000 0.526 296 A N -0.852 121.865 122.820 -0.172 0.000 2.388 296 A HA 0.719 5.014 4.320 -0.041 0.000 0.257 296 A C 0.415 177.664 177.584 -0.559 0.000 1.095 296 A CA 0.422 52.301 52.037 -0.264 0.000 0.791 296 A CB 1.528 20.429 19.000 -0.165 0.000 1.029 296 A HN 1.583 nan 8.150 nan 0.000 0.489 297 V N 3.331 122.962 119.914 -0.472 0.000 2.628 297 V HA 0.624 4.719 4.120 -0.041 0.000 0.306 297 V C -1.414 174.444 176.094 -0.393 0.000 1.045 297 V CA -0.676 61.342 62.300 -0.469 0.000 0.905 297 V CB 1.495 33.204 31.823 -0.190 0.000 0.997 297 V HN 0.749 nan 8.190 nan 0.000 0.436 298 Y N 7.659 127.963 120.300 0.007 0.000 2.478 298 Y HA 0.500 5.035 4.550 -0.025 0.000 0.329 298 Y C -2.111 173.827 175.900 0.063 0.000 0.967 298 Y CA -2.532 55.592 58.100 0.040 0.000 1.255 298 Y CB 1.505 40.005 38.460 0.067 0.000 1.103 298 Y HN 0.537 nan 8.280 nan 0.000 0.497 299 P HA 0.078 nan 4.420 nan 0.000 0.278 299 P C -0.643 176.731 177.300 0.123 0.000 1.258 299 P CA -0.810 62.366 63.100 0.127 0.000 0.811 299 P CB 1.290 33.040 31.700 0.083 0.000 1.063 300 K N 0.807 121.233 120.400 0.043 0.000 2.550 300 K HA -0.163 4.132 4.320 -0.041 0.000 0.280 300 K C 0.068 176.663 176.600 -0.009 0.000 0.987 300 K CA 0.628 56.881 56.287 -0.057 0.000 1.048 300 K CB -0.434 31.920 32.500 -0.243 0.000 0.879 300 K HN 0.531 nan 8.250 nan 0.000 0.491 301 H N 0.228 119.304 119.070 0.009 0.000 3.395 301 H HA -0.181 4.349 4.556 -0.043 0.000 0.222 301 H C 1.152 176.499 175.328 0.030 0.000 1.099 301 H CA 1.345 57.389 56.048 -0.006 0.000 1.182 301 H CB -2.183 27.573 29.762 -0.010 0.000 1.188 301 H HN 0.722 nan 8.280 nan 0.000 0.317 302 S N -0.977 114.828 115.700 0.175 0.000 2.481 302 S HA 0.271 4.717 4.470 -0.041 0.000 0.231 302 S C 1.304 175.950 174.600 0.075 0.000 0.996 302 S CA 0.642 58.924 58.200 0.137 0.000 0.942 302 S CB 0.751 64.062 63.200 0.186 0.000 0.768 302 S HN 0.823 nan 8.310 nan 0.000 0.520 303 G N 0.489 109.334 108.800 0.074 0.000 2.704 303 G HA2 0.590 4.525 3.960 -0.041 0.000 0.293 303 G HA3 0.590 4.525 3.960 -0.041 0.000 0.293 303 G C -1.204 173.722 174.900 0.043 0.000 1.421 303 G CA -1.125 43.980 45.100 0.008 0.000 0.870 303 G HN 0.384 nan 8.290 nan 0.000 0.492 304 F N -1.026 118.940 119.950 0.025 0.000 2.593 304 F HA 0.839 5.338 4.527 -0.048 0.000 0.320 304 F C -0.327 175.492 175.800 0.031 0.000 1.060 304 F CA -1.640 56.350 58.000 -0.017 0.000 0.940 304 F CB 1.100 40.185 39.000 0.142 0.000 1.268 304 F HN 0.548 nan 8.300 nan 0.000 0.475 305 C N 1.755 121.158 119.300 0.172 0.000 2.562 305 C HA 0.766 5.202 4.460 -0.041 0.000 0.332 305 C C -0.315 174.941 174.990 0.443 0.000 1.201 305 C CA -1.004 58.061 59.018 0.078 0.000 1.803 305 C CB 1.454 28.967 27.740 -0.378 0.000 2.328 305 C HN 0.853 nan 8.230 nan 0.000 0.500 306 L N 1.962 123.412 121.223 0.378 0.000 2.481 306 L HA 0.297 4.613 4.340 -0.041 0.000 0.255 306 L C -0.446 176.553 176.870 0.216 0.000 1.192 306 L CA 0.179 55.208 54.840 0.315 0.000 0.924 306 L CB 0.429 42.650 42.059 0.269 0.000 1.179 306 L HN 0.758 nan 8.230 nan 0.000 0.491 307 E N 1.766 122.036 120.200 0.117 0.000 2.052 307 E HA 0.178 4.503 4.350 -0.041 0.000 0.283 307 E C 0.152 176.782 176.600 0.051 0.000 1.071 307 E CA -0.409 56.024 56.400 0.056 0.000 0.851 307 E CB 0.751 30.428 29.700 -0.038 0.000 1.066 307 E HN 0.380 nan 8.360 nan 0.000 0.396 308 T N 2.046 116.622 114.554 0.036 0.000 2.851 308 T HA 0.249 4.575 4.350 -0.041 0.000 0.298 308 T C -0.008 174.655 174.700 -0.061 0.000 0.977 308 T CA -0.563 61.528 62.100 -0.016 0.000 1.126 308 T CB 0.704 69.539 68.868 -0.054 0.000 0.916 308 T HN 0.613 nan 8.240 nan 0.000 0.529 309 Q N 1.353 121.126 119.800 -0.045 0.000 2.919 309 Q HA 0.376 4.691 4.340 -0.041 0.000 0.323 309 Q C -1.525 174.466 176.000 -0.016 0.000 0.829 309 Q CA -1.222 54.535 55.803 -0.076 0.000 0.803 309 Q CB 0.575 29.303 28.738 -0.015 0.000 1.423 309 Q HN 0.491 nan 8.270 nan 0.000 0.478 310 N N -0.228 118.459 118.700 -0.022 0.000 2.495 310 N HA 0.291 5.006 4.740 -0.041 0.000 0.280 310 N C -0.971 174.653 175.510 0.190 0.000 1.168 310 N CA -0.248 52.804 53.050 0.004 0.000 0.978 310 N CB 0.523 38.983 38.487 -0.044 0.000 1.191 310 N HN 0.483 nan 8.380 nan 0.000 0.497 311 W N 1.607 122.865 121.300 -0.070 0.000 2.231 311 W HA 0.191 4.819 4.660 -0.054 0.000 0.341 311 W C -1.758 174.784 176.519 0.039 0.000 1.298 311 W CA -1.729 55.562 57.345 -0.091 0.000 1.266 311 W CB -1.463 27.781 29.460 -0.360 0.000 1.172 311 W HN 0.401 nan 8.180 nan 0.000 0.568 312 P HA -0.055 nan 4.420 nan 0.000 0.272 312 P C 0.315 177.794 177.300 0.298 0.000 1.223 312 P CA 0.300 63.519 63.100 0.198 0.000 0.784 312 P CB 0.528 32.293 31.700 0.110 0.000 0.923 313 D N 0.547 121.050 120.400 0.172 0.000 3.039 313 D HA -0.257 4.358 4.640 -0.041 0.000 0.222 313 D C 1.214 177.590 176.300 0.127 0.000 1.179 313 D CA 1.274 55.349 54.000 0.124 0.000 0.880 313 D CB -1.271 39.589 40.800 0.099 0.000 1.115 313 D HN 0.367 nan 8.370 nan 0.000 0.416 314 A N -0.430 122.543 122.820 0.255 0.000 1.948 314 A HA -0.174 4.122 4.320 -0.041 0.000 0.220 314 A C 2.440 180.054 177.584 0.051 0.000 1.177 314 A CA 1.849 54.050 52.037 0.274 0.000 0.636 314 A CB -0.565 18.584 19.000 0.250 0.000 0.815 314 A HN 0.569 nan 8.150 nan 0.000 0.449 315 V N 0.504 120.420 119.914 0.003 0.000 2.688 315 V HA -0.173 3.923 4.120 -0.041 0.000 0.256 315 V C 1.129 177.223 176.094 0.001 0.000 1.084 315 V CA 2.283 64.562 62.300 -0.036 0.000 1.103 315 V CB -0.665 31.060 31.823 -0.163 0.000 0.688 315 V HN 0.641 nan 8.190 nan 0.000 0.480 316 N N -0.404 118.280 118.700 -0.027 0.000 2.171 316 N HA 0.171 4.886 4.740 -0.041 0.000 0.212 316 N C 0.229 175.650 175.510 -0.148 0.000 1.184 316 N CA 0.061 53.085 53.050 -0.043 0.000 0.888 316 N CB 0.879 39.357 38.487 -0.015 0.000 1.038 316 N HN 0.506 nan 8.380 nan 0.000 0.517 317 Q N 0.987 120.630 119.800 -0.262 0.000 2.607 317 Q HA 0.266 4.581 4.340 -0.041 0.000 0.247 317 Q C -1.767 174.031 176.000 -0.337 0.000 1.033 317 Q CA -1.857 53.640 55.803 -0.510 0.000 0.769 317 Q CB 1.945 29.894 28.738 -1.315 0.000 1.169 317 Q HN -0.001 nan 8.270 nan 0.000 0.508 318 P HA -0.242 nan 4.420 nan 0.000 0.217 318 P C 0.533 177.830 177.300 -0.005 0.000 1.148 318 P CA 1.244 64.309 63.100 -0.059 0.000 0.834 318 P CB 0.315 31.991 31.700 -0.040 0.000 0.783 319 R N -2.010 118.494 120.500 0.007 0.000 2.323 319 R HA 0.173 4.489 4.340 -0.041 0.000 0.198 319 R C 0.899 177.403 176.300 0.339 0.000 0.988 319 R CA -0.097 56.087 56.100 0.140 0.000 1.041 319 R CB -0.366 30.023 30.300 0.147 0.000 0.926 319 R HN 0.270 nan 8.270 nan 0.000 0.476 320 F N 1.254 121.192 119.950 -0.021 0.000 2.370 320 F HA 0.293 4.796 4.527 -0.040 0.000 0.324 320 F C -1.495 174.118 175.800 -0.313 0.000 1.116 320 F CA -3.008 54.900 58.000 -0.153 0.000 1.123 320 F CB 0.684 39.687 39.000 0.004 0.000 1.238 320 F HN -0.155 nan 8.300 nan 0.000 0.536 321 P HA 0.002 nan 4.420 nan 0.000 0.264 321 P C -2.506 174.695 177.300 -0.165 0.000 1.183 321 P CA -0.902 61.969 63.100 -0.381 0.000 0.763 321 P CB -0.542 30.790 31.700 -0.613 0.000 0.807 322 P HA -0.077 nan 4.420 nan 0.000 0.264 322 P C 0.369 177.659 177.300 -0.017 0.000 1.183 322 P CA 0.363 63.442 63.100 -0.035 0.000 0.763 322 P CB 0.608 32.296 31.700 -0.020 0.000 0.807 323 V N 3.819 123.732 119.914 -0.001 0.000 3.477 323 V HA 0.189 4.284 4.120 -0.041 0.000 0.297 323 V C 0.445 176.544 176.094 0.008 0.000 1.433 323 V CA -0.014 62.291 62.300 0.009 0.000 1.052 323 V CB -0.191 31.621 31.823 -0.019 0.000 0.895 323 V HN 0.311 nan 8.190 nan 0.000 0.438 324 L N 1.566 122.797 121.223 0.012 0.000 2.326 324 L HA 0.433 4.748 4.340 -0.041 0.000 0.278 324 L C -0.498 176.400 176.870 0.047 0.000 1.092 324 L CA -0.409 54.440 54.840 0.014 0.000 0.810 324 L CB 1.558 43.630 42.059 0.022 0.000 1.153 324 L HN 0.187 nan 8.230 nan 0.000 0.439 325 L N 4.837 126.086 121.223 0.044 0.000 2.298 325 L HA 0.463 4.778 4.340 -0.041 0.000 0.284 325 L C -0.294 176.607 176.870 0.052 0.000 1.013 325 L CA -0.017 54.867 54.840 0.072 0.000 0.824 325 L CB 1.012 43.121 42.059 0.084 0.000 1.221 325 L HN 0.489 nan 8.230 nan 0.000 0.418 326 R N 4.983 125.517 120.500 0.056 0.000 2.643 326 R HA 0.575 4.890 4.340 -0.041 0.000 0.272 326 R C -2.389 173.943 176.300 0.052 0.000 0.995 326 R CA -1.954 54.175 56.100 0.049 0.000 1.032 326 R CB 0.893 31.219 30.300 0.044 0.000 1.126 326 R HN 0.441 nan 8.270 nan 0.000 0.505 327 P HA -0.045 nan 4.420 nan 0.000 0.267 327 P C 0.607 177.935 177.300 0.047 0.000 1.200 327 P CA 0.844 63.973 63.100 0.049 0.000 0.772 327 P CB 0.566 32.292 31.700 0.044 0.000 0.855 328 G N 1.409 110.239 108.800 0.050 0.000 2.299 328 G HA2 -0.200 3.735 3.960 -0.041 0.000 0.237 328 G HA3 -0.200 3.735 3.960 -0.041 0.000 0.237 328 G C 0.105 175.032 174.900 0.044 0.000 1.027 328 G CA 0.235 45.361 45.100 0.042 0.000 0.619 328 G HN 0.653 nan 8.290 nan 0.000 0.513 329 E N 0.512 120.744 120.200 0.053 0.000 2.302 329 E HA 0.738 5.064 4.350 -0.041 0.000 0.255 329 E C -0.279 176.368 176.600 0.078 0.000 1.099 329 E CA -0.791 55.642 56.400 0.054 0.000 0.929 329 E CB 1.407 31.136 29.700 0.047 0.000 1.203 329 E HN 0.326 nan 8.360 nan 0.000 0.459 330 E N 0.100 120.344 120.200 0.074 0.000 2.256 330 E HA 0.191 4.516 4.350 -0.041 0.000 0.268 330 E C -2.019 174.660 176.600 0.132 0.000 0.877 330 E CA -0.810 55.656 56.400 0.110 0.000 0.757 330 E CB 1.418 31.156 29.700 0.064 0.000 1.183 330 E HN 0.542 nan 8.360 nan 0.000 0.418 331 Y N 3.491 123.830 120.300 0.065 0.000 2.327 331 Y HA 0.390 4.907 4.550 -0.054 0.000 0.336 331 Y C -1.047 174.888 175.900 0.058 0.000 1.035 331 Y CA -0.144 57.992 58.100 0.060 0.000 1.165 331 Y CB 1.115 39.642 38.460 0.112 0.000 1.181 331 Y HN 0.498 nan 8.280 nan 0.000 0.494 332 D N 4.840 125.026 120.400 -0.357 0.000 2.470 332 D HA 0.239 4.854 4.640 -0.041 0.000 0.233 332 D C -1.852 174.128 176.300 -0.534 0.000 1.372 332 D CA -0.388 53.467 54.000 -0.242 0.000 0.994 332 D CB 0.366 41.081 40.800 -0.142 0.000 1.377 332 D HN 0.639 nan 8.370 nan 0.000 0.586 333 H N 1.731 120.727 119.070 -0.124 0.000 2.806 333 H HA 0.618 5.156 4.556 -0.031 0.000 0.367 333 H C -0.704 174.638 175.328 0.023 0.000 1.136 333 H CA -0.356 55.640 56.048 -0.086 0.000 1.178 333 H CB 2.333 32.004 29.762 -0.151 0.000 1.718 333 H HN 0.241 nan 8.280 nan 0.000 0.540 334 T N 1.991 116.583 114.554 0.063 0.000 2.893 334 T HA 0.398 4.723 4.350 -0.041 0.000 0.293 334 T C -0.228 174.256 174.700 -0.360 0.000 1.027 334 T CA -0.569 61.365 62.100 -0.277 0.000 0.988 334 T CB 1.954 70.422 68.868 -0.666 0.000 1.043 334 T HN 0.442 nan 8.240 nan 0.000 0.461 335 T N 2.569 116.840 114.554 -0.472 0.000 2.861 335 T HA 0.465 4.790 4.350 -0.041 0.000 0.287 335 T C -1.140 173.227 174.700 -0.555 0.000 1.003 335 T CA -0.635 61.245 62.100 -0.367 0.000 0.977 335 T CB 0.898 69.592 68.868 -0.290 0.000 0.996 335 T HN 0.431 nan 8.240 nan 0.000 0.448 336 W N 3.271 124.382 121.300 -0.315 0.000 2.429 336 W HA 0.479 5.114 4.660 -0.041 0.000 0.314 336 W C -1.140 175.197 176.519 -0.304 0.000 1.062 336 W CA -0.947 56.287 57.345 -0.185 0.000 1.211 336 W CB 0.870 30.317 29.460 -0.022 0.000 1.305 336 W HN 0.587 nan 8.180 nan 0.000 0.476 337 F N 2.679 122.740 119.950 0.185 0.000 2.311 337 F HA 0.261 4.713 4.527 -0.124 0.000 0.371 337 F C 0.503 176.258 175.800 -0.075 0.000 1.083 337 F CA -0.663 57.317 58.000 -0.032 0.000 1.113 337 F CB 0.967 39.976 39.000 0.014 0.000 1.349 337 F HN 0.029 nan 8.300 nan 0.000 0.470 338 K N 4.341 124.751 120.400 0.016 0.000 2.253 338 K HA 0.420 4.715 4.320 -0.041 0.000 0.277 338 K C -1.120 175.414 176.600 -0.109 0.000 1.053 338 K CA -0.407 55.913 56.287 0.055 0.000 0.892 338 K CB 0.676 33.276 32.500 0.167 0.000 1.102 338 K HN 0.372 nan 8.250 nan 0.000 0.469 339 F N 2.117 122.158 119.950 0.151 0.000 2.394 339 F HA 0.244 4.741 4.527 -0.049 0.000 0.340 339 F C 0.891 176.749 175.800 0.098 0.000 1.105 339 F CA 0.144 58.213 58.000 0.115 0.000 1.124 339 F CB 1.646 40.709 39.000 0.105 0.000 1.145 339 F HN 0.575 nan 8.300 nan 0.000 0.505 340 S N 1.284 117.162 115.700 0.296 0.000 2.757 340 S HA 0.817 5.263 4.470 -0.041 0.000 0.285 340 S C -1.694 173.012 174.600 0.176 0.000 1.196 340 S CA -0.905 57.411 58.200 0.193 0.000 0.856 340 S CB 1.649 64.927 63.200 0.130 0.000 1.212 340 S HN 0.299 nan 8.310 nan 0.000 0.516 341 V N 0.816 120.806 119.914 0.126 0.000 2.531 341 V HA 0.903 4.998 4.120 -0.041 0.000 0.301 341 V C 0.169 176.317 176.094 0.089 0.000 1.034 341 V CA 0.262 62.631 62.300 0.115 0.000 0.865 341 V CB 0.932 32.809 31.823 0.090 0.000 0.995 341 V HN 1.397 nan 8.190 nan 0.000 0.424 342 A N 0.000 122.890 122.820 0.116 0.000 2.254 342 A HA 0.000 4.295 4.320 -0.041 0.000 0.244 342 A CA 0.000 52.070 52.037 0.055 0.000 0.836 342 A CB 0.000 18.949 19.000 -0.085 0.000 0.831 342 A HN 0.000 nan 8.150 nan 0.000 0.486