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 1g9f_1_A DATA FIRST_RESID 1 DATA SEQUENCE AETVSFSWNK FVPKQPNMIL QGDAIVTSSG KLQLNKVDXX XTPKPSSLGR DATA SEQUENCE ALYSTPIHIW DKETGSVASF AASFNFTFYA PDTKRLADGL AFFLAPIDTK DATA SEQUENCE PQTHAGYLGL FNENESGDQV VAVEFDTFRN SWDPPNPHIG INVNSIRSIK DATA SEQUENCE TTSWDLANNK VAKVLITYDA STSLLVASLV YPSQRTSNIL SDVVDLKTSL DATA SEQUENCE PEWVRIGFSA ATGLDIPGES HDVLSWSFAS NLPHXXXXXX XLDLTSFVLH DATA SEQUENCE E 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.486 177.584 -0.163 0.000 1.274 1 A CA 0.000 51.742 52.037 -0.492 0.000 0.836 1 A CB 0.000 18.803 19.000 -0.329 0.000 0.831 2 E N 0.735 120.869 120.200 -0.110 0.000 2.156 2 E HA 0.620 4.971 4.350 0.000 0.000 0.279 2 E C -0.278 176.320 176.600 -0.004 0.000 0.965 2 E CA 0.047 56.441 56.400 -0.010 0.000 0.789 2 E CB 1.060 30.779 29.700 0.033 0.000 1.098 2 E HN 0.873 nan 8.360 nan 0.000 0.397 3 T N 0.313 114.885 114.554 0.030 0.000 2.903 3 T HA 0.648 4.998 4.350 0.000 0.000 0.299 3 T C -1.077 173.671 174.700 0.079 0.000 1.093 3 T CA -0.809 61.311 62.100 0.033 0.000 1.002 3 T CB 1.763 70.636 68.868 0.008 0.000 1.127 3 T HN 0.268 nan 8.240 nan 0.000 0.488 4 V N 1.238 121.206 119.914 0.090 0.000 3.048 4 V HA 0.916 5.036 4.120 0.000 0.000 0.303 4 V C -1.439 174.723 176.094 0.114 0.000 1.214 4 V CA 0.319 62.713 62.300 0.155 0.000 0.984 4 V CB 2.095 34.073 31.823 0.258 0.000 1.054 4 V HN 1.813 nan 8.190 nan 0.000 0.430 5 S N 4.745 120.536 115.700 0.150 0.000 2.578 5 S HA 0.896 5.367 4.470 0.000 0.000 0.272 5 S C -1.264 173.420 174.600 0.140 0.000 1.145 5 S CA -0.403 57.824 58.200 0.045 0.000 0.835 5 S CB 1.674 64.858 63.200 -0.027 0.000 1.104 5 S HN 2.150 nan 8.310 nan 0.000 0.458 6 F N -1.559 118.324 119.950 -0.113 0.000 2.693 6 F HA 0.901 5.428 4.527 0.000 0.000 0.309 6 F C -0.924 174.678 175.800 -0.330 0.000 1.129 6 F CA -0.635 57.254 58.000 -0.185 0.000 0.948 6 F CB 1.345 40.174 39.000 -0.285 0.000 1.315 6 F HN 0.840 nan 8.300 nan 0.000 0.447 7 S N 1.425 117.121 115.700 -0.006 0.000 2.603 7 S HA 0.681 5.151 4.470 0.000 0.000 0.274 7 S C -2.507 172.219 174.600 0.210 0.000 1.168 7 S CA -0.396 57.728 58.200 -0.126 0.000 0.963 7 S CB 0.813 63.931 63.200 -0.137 0.000 1.078 7 S HN 0.687 nan 8.310 nan 0.000 0.477 8 W N 3.866 125.197 121.300 0.052 0.000 2.839 8 W HA 0.365 5.025 4.660 0.000 0.000 0.334 8 W C 0.675 177.171 176.519 -0.039 0.000 1.064 8 W CA -1.343 55.991 57.345 -0.018 0.000 1.236 8 W CB 0.320 29.709 29.460 -0.118 0.000 1.405 8 W HN 0.915 nan 8.180 nan 0.000 0.478 9 N N 0.076 118.887 118.700 0.185 0.000 2.412 9 N HA 0.271 5.011 4.740 0.000 0.000 0.184 9 N C 0.345 175.918 175.510 0.105 0.000 1.101 9 N CA 0.409 53.529 53.050 0.116 0.000 0.881 9 N CB 0.382 38.916 38.487 0.078 0.000 0.969 9 N HN 0.355 nan 8.380 nan 0.000 0.459 10 K N 0.302 120.743 120.400 0.068 0.000 2.658 10 K HA 0.478 4.798 4.320 0.000 0.000 0.293 10 K C -2.040 174.492 176.600 -0.114 0.000 1.026 10 K CA -0.780 55.536 56.287 0.049 0.000 0.871 10 K CB 0.522 33.077 32.500 0.093 0.000 1.524 10 K HN 0.087 nan 8.250 nan 0.000 0.400 11 F N 0.206 120.231 119.950 0.125 0.000 2.470 11 F HA 0.709 5.236 4.527 0.000 0.000 0.329 11 F C 0.766 176.546 175.800 -0.034 0.000 1.072 11 F CA -0.625 57.392 58.000 0.028 0.000 0.989 11 F CB 2.376 41.438 39.000 0.103 0.000 1.193 11 F HN 0.486 nan 8.300 nan 0.000 0.481 12 V N 1.111 121.067 119.914 0.071 0.000 2.588 12 V HA 0.669 4.789 4.120 0.000 0.000 0.304 12 V C -2.917 173.193 176.094 0.027 0.000 1.042 12 V CA -2.870 59.441 62.300 0.019 0.000 0.877 12 V CB 1.802 33.591 31.823 -0.056 0.000 0.996 12 V HN 0.474 nan 8.190 nan 0.000 0.425 13 P HA 0.236 nan 4.420 nan 0.000 0.265 13 P C 0.143 177.444 177.300 0.002 0.000 1.193 13 P CA 0.539 63.652 63.100 0.021 0.000 0.765 13 P CB 0.706 32.416 31.700 0.018 0.000 0.823 14 K N -0.410 119.992 120.400 0.003 0.000 3.407 14 K HA -0.215 4.105 4.320 0.000 0.000 0.312 14 K C 0.523 177.111 176.600 -0.020 0.000 1.302 14 K CA 1.483 57.766 56.287 -0.006 0.000 0.931 14 K CB -2.904 29.590 32.500 -0.010 0.000 1.257 14 K HN 0.902 nan 8.250 nan 0.000 0.454 15 Q N 0.726 120.508 119.800 -0.030 0.000 2.239 15 Q HA 0.096 4.436 4.340 0.000 0.000 0.286 15 Q C -0.995 174.974 176.000 -0.052 0.000 1.102 15 Q CA -0.467 55.294 55.803 -0.069 0.000 0.936 15 Q CB 0.536 29.189 28.738 -0.141 0.000 1.127 15 Q HN 0.211 nan 8.270 nan 0.000 0.380 16 P HA -0.117 nan 4.420 nan 0.000 0.239 16 P C -0.302 176.958 177.300 -0.066 0.000 1.184 16 P CA 0.675 63.745 63.100 -0.050 0.000 0.760 16 P CB 0.077 31.748 31.700 -0.048 0.000 0.884 17 N N -0.552 118.104 118.700 -0.073 0.000 2.273 17 N HA 0.161 4.901 4.740 0.000 0.000 0.231 17 N C 0.057 175.540 175.510 -0.045 0.000 1.134 17 N CA -0.318 52.667 53.050 -0.108 0.000 0.856 17 N CB -0.167 38.273 38.487 -0.077 0.000 1.068 17 N HN 0.213 nan 8.380 nan 0.000 0.510 18 M N 0.359 119.977 119.600 0.029 0.000 2.484 18 M HA 0.496 4.976 4.480 0.000 0.000 0.289 18 M C -1.978 174.375 176.300 0.088 0.000 1.206 18 M CA -0.708 54.685 55.300 0.154 0.000 0.892 18 M CB 2.309 35.088 32.600 0.299 0.000 1.712 18 M HN -0.113 nan 8.290 nan 0.000 0.462 19 I N 4.988 125.620 120.570 0.104 0.000 2.389 19 I HA 0.395 4.565 4.170 0.000 0.000 0.288 19 I C -1.149 175.018 176.117 0.082 0.000 0.999 19 I CA -0.622 60.715 61.300 0.062 0.000 1.129 19 I CB 1.647 39.666 38.000 0.032 0.000 1.288 19 I HN 0.592 nan 8.210 nan 0.000 0.444 20 L N 6.829 128.087 121.223 0.058 0.000 2.309 20 L HA 0.541 4.881 4.340 0.000 0.000 0.282 20 L C -0.387 176.505 176.870 0.037 0.000 1.036 20 L CA -0.534 54.338 54.840 0.052 0.000 0.806 20 L CB 1.442 43.523 42.059 0.037 0.000 1.220 20 L HN 0.586 nan 8.230 nan 0.000 0.429 21 Q N 1.108 120.931 119.800 0.039 0.000 2.484 21 Q HA 0.671 5.011 4.340 0.000 0.000 0.285 21 Q C 0.264 176.275 176.000 0.018 0.000 1.097 21 Q CA -0.383 55.435 55.803 0.026 0.000 0.802 21 Q CB 2.568 31.325 28.738 0.032 0.000 1.444 21 Q HN 0.796 nan 8.270 nan 0.000 0.429 22 G N 1.458 110.261 108.800 0.005 0.000 2.550 22 G HA2 -0.292 3.668 3.960 0.000 0.000 0.277 22 G HA3 -0.292 3.668 3.960 0.000 0.000 0.277 22 G C -0.217 174.683 174.900 0.001 0.000 1.190 22 G CA 0.331 45.430 45.100 -0.002 0.000 0.971 22 G HN 0.754 nan 8.290 nan 0.000 0.559 23 D N 1.782 122.185 120.400 0.005 0.000 2.339 23 D HA 0.419 5.059 4.640 0.000 0.000 0.217 23 D C 1.400 177.708 176.300 0.012 0.000 1.050 23 D CA 0.827 54.832 54.000 0.009 0.000 0.856 23 D CB -0.074 40.734 40.800 0.014 0.000 0.922 23 D HN 0.869 nan 8.370 nan 0.000 0.518 24 A N 1.254 124.081 122.820 0.012 0.000 2.520 24 A HA 0.401 4.721 4.320 0.000 0.000 0.245 24 A C 0.269 177.850 177.584 -0.004 0.000 1.072 24 A CA 0.047 52.086 52.037 0.003 0.000 0.761 24 A CB -0.295 18.708 19.000 0.006 0.000 1.004 24 A HN 0.272 nan 8.150 nan 0.000 0.499 25 I N 0.042 120.601 120.570 -0.018 0.000 3.006 25 I HA 0.686 4.856 4.170 0.000 0.000 0.306 25 I C -0.524 175.569 176.117 -0.040 0.000 1.250 25 I CA -1.116 60.174 61.300 -0.017 0.000 0.996 25 I CB 1.910 39.908 38.000 -0.004 0.000 1.261 25 I HN 0.685 nan 8.210 nan 0.000 0.442 26 V N 2.134 122.033 119.914 -0.026 0.000 2.398 26 V HA 0.782 4.902 4.120 0.000 0.000 0.286 26 V C 0.403 176.504 176.094 0.011 0.000 1.026 26 V CA 0.488 62.773 62.300 -0.025 0.000 0.868 26 V CB 1.043 32.874 31.823 0.013 0.000 0.982 26 V HN 1.201 nan 8.190 nan 0.000 0.443 27 T N 3.080 117.645 114.554 0.018 0.000 2.766 27 T HA 0.210 4.560 4.350 0.000 0.000 0.295 27 T C 1.379 176.103 174.700 0.040 0.000 1.024 27 T CA 0.248 62.364 62.100 0.027 0.000 1.018 27 T CB 0.916 69.801 68.868 0.028 0.000 1.002 27 T HN 1.413 nan 8.240 nan 0.000 0.532 28 S N -0.087 115.632 115.700 0.031 0.000 2.481 28 S HA -0.063 4.407 4.470 0.000 0.000 0.231 28 S C 1.892 176.516 174.600 0.041 0.000 0.996 28 S CA 0.509 58.728 58.200 0.032 0.000 0.942 28 S CB -0.829 62.384 63.200 0.021 0.000 0.768 28 S HN 0.943 nan 8.310 nan 0.000 0.520 29 S N 0.578 116.306 115.700 0.046 0.000 2.650 29 S HA 0.452 4.922 4.470 0.000 0.000 0.219 29 S C 1.426 176.077 174.600 0.085 0.000 0.960 29 S CA 0.163 58.395 58.200 0.053 0.000 0.925 29 S CB -0.660 62.566 63.200 0.043 0.000 0.775 29 S HN 1.350 nan 8.310 nan 0.000 0.525 30 G N 0.879 109.743 108.800 0.107 0.000 2.137 30 G HA2 -0.237 3.723 3.960 0.000 0.000 0.237 30 G HA3 -0.237 3.723 3.960 0.000 0.000 0.237 30 G C -0.242 174.821 174.900 0.271 0.000 1.002 30 G CA 0.006 45.214 45.100 0.179 0.000 0.702 30 G HN 0.578 nan 8.290 nan 0.000 0.515 31 K N -0.491 120.011 120.400 0.170 0.000 2.221 31 K HA 0.589 4.909 4.320 0.000 0.000 0.258 31 K C -0.309 176.265 176.600 -0.044 0.000 0.944 31 K CA -1.117 55.247 56.287 0.129 0.000 0.823 31 K CB 2.105 34.656 32.500 0.085 0.000 1.113 31 K HN 0.111 nan 8.250 nan 0.000 0.431 32 L N 3.593 124.649 121.223 -0.278 0.000 2.334 32 L HA 0.111 4.451 4.340 0.000 0.000 0.286 32 L C -0.329 176.410 176.870 -0.219 0.000 1.108 32 L CA 0.346 54.882 54.840 -0.507 0.000 0.875 32 L CB 0.314 41.688 42.059 -1.142 0.000 1.246 32 L HN 0.532 nan 8.230 nan 0.000 0.439 33 Q N 3.796 123.530 119.800 -0.108 0.000 2.377 33 Q HA 0.217 4.557 4.340 0.000 0.000 0.249 33 Q C 0.374 176.365 176.000 -0.015 0.000 1.005 33 Q CA -0.192 55.596 55.803 -0.025 0.000 0.912 33 Q CB 0.932 29.672 28.738 0.003 0.000 1.223 33 Q HN 0.872 nan 8.270 nan 0.000 0.459 34 L N 3.057 124.289 121.223 0.015 0.000 2.270 34 L HA 0.063 4.403 4.340 0.000 0.000 0.210 34 L C 0.020 176.928 176.870 0.065 0.000 1.104 34 L CA 0.716 55.574 54.840 0.030 0.000 0.804 34 L CB 0.122 42.202 42.059 0.036 0.000 0.937 34 L HN 0.568 nan 8.230 nan 0.000 0.450 35 N N -0.829 117.930 118.700 0.098 0.000 2.272 35 N HA 0.290 5.030 4.740 0.000 0.000 0.305 35 N C -0.923 174.633 175.510 0.076 0.000 1.103 35 N CA -0.772 52.339 53.050 0.100 0.000 0.791 35 N CB 1.497 40.080 38.487 0.160 0.000 1.356 35 N HN -0.091 nan 8.380 nan 0.000 0.486 36 K N 0.974 121.409 120.400 0.059 0.000 2.382 36 K HA 0.370 4.691 4.320 0.000 0.000 0.275 36 K C -0.705 175.930 176.600 0.059 0.000 1.009 36 K CA -0.152 56.164 56.287 0.047 0.000 0.970 36 K CB 0.743 33.263 32.500 0.033 0.000 0.934 36 K HN 0.184 nan 8.250 nan 0.000 0.479 37 V N 0.419 120.365 119.914 0.054 0.000 3.130 37 V HA 0.639 4.759 4.120 0.000 0.000 0.310 37 V C -0.268 175.854 176.094 0.047 0.000 1.158 37 V CA -0.555 61.783 62.300 0.064 0.000 1.029 37 V CB 2.021 33.889 31.823 0.075 0.000 1.057 37 V HN 1.031 nan 8.190 nan 0.000 0.436 43 P HA 0.389 nan 4.420 nan 0.000 0.264 43 P C -0.244 177.095 177.300 0.065 0.000 1.183 43 P CA 0.121 63.277 63.100 0.093 0.000 0.763 43 P CB 0.146 31.887 31.700 0.068 0.000 0.807 44 K N 4.304 124.740 120.400 0.060 0.000 2.201 44 K HA 0.464 4.784 4.320 0.000 0.000 0.278 44 K C -2.669 173.957 176.600 0.043 0.000 1.027 44 K CA -2.076 54.237 56.287 0.045 0.000 0.909 44 K CB -0.652 31.871 32.500 0.038 0.000 1.062 44 K HN 0.360 nan 8.250 nan 0.000 0.465 45 P HA 0.144 nan 4.420 nan 0.000 0.269 45 P C -0.105 177.223 177.300 0.046 0.000 1.215 45 P CA 0.270 63.392 63.100 0.035 0.000 0.780 45 P CB 0.843 32.556 31.700 0.023 0.000 0.898 46 S N -1.286 114.462 115.700 0.079 0.000 3.587 46 S HA -0.158 4.312 4.470 0.000 0.000 0.337 46 S C 0.381 175.003 174.600 0.037 0.000 1.119 46 S CA 1.018 59.290 58.200 0.120 0.000 0.976 46 S CB -1.744 61.504 63.200 0.080 0.000 0.922 46 S HN 0.677 nan 8.310 nan 0.000 0.503 47 S N 0.280 116.016 115.700 0.059 0.000 2.525 47 S HA 0.752 5.222 4.470 0.000 0.000 0.278 47 S C -0.605 174.028 174.600 0.056 0.000 1.234 47 S CA -0.585 57.639 58.200 0.040 0.000 1.058 47 S CB 1.166 64.401 63.200 0.058 0.000 0.983 47 S HN 0.541 nan 8.310 nan 0.000 0.495 48 L N 4.512 125.750 121.223 0.025 0.000 2.476 48 L HA 0.860 5.200 4.340 0.000 0.000 0.269 48 L C -0.324 176.556 176.870 0.017 0.000 0.965 48 L CA 0.188 55.047 54.840 0.032 0.000 0.845 48 L CB 1.575 43.653 42.059 0.032 0.000 1.259 48 L HN 0.784 nan 8.230 nan 0.000 0.403 49 G N 4.222 113.037 108.800 0.024 0.000 2.667 49 G HA2 0.800 4.760 3.960 0.000 0.000 0.298 49 G HA3 0.800 4.760 3.960 0.000 0.000 0.298 49 G C -1.611 173.308 174.900 0.032 0.000 1.377 49 G CA -0.793 44.321 45.100 0.024 0.000 0.964 49 G HN 0.565 nan 8.290 nan 0.000 0.493 50 R N -0.299 120.231 120.500 0.049 0.000 2.740 50 R HA 0.782 5.122 4.340 0.000 0.000 0.273 50 R C -1.119 175.245 176.300 0.107 0.000 0.998 50 R CA -0.944 55.217 56.100 0.101 0.000 0.900 50 R CB 2.574 32.945 30.300 0.119 0.000 1.223 50 R HN 0.790 nan 8.270 nan 0.000 0.466 51 A N 2.579 125.485 122.820 0.143 0.000 2.414 51 A HA 0.790 5.110 4.320 0.000 0.000 0.306 51 A C -1.201 176.468 177.584 0.142 0.000 1.054 51 A CA -0.701 51.426 52.037 0.149 0.000 0.724 51 A CB 1.289 20.387 19.000 0.164 0.000 1.267 51 A HN 0.544 nan 8.150 nan 0.000 0.418 52 L N 1.501 122.825 121.223 0.168 0.000 2.431 52 L HA 0.371 4.711 4.340 0.000 0.000 0.266 52 L C -0.988 176.047 176.870 0.275 0.000 0.978 52 L CA -0.829 54.090 54.840 0.133 0.000 0.822 52 L CB 1.955 44.029 42.059 0.025 0.000 1.310 52 L HN 0.779 nan 8.230 nan 0.000 0.409 53 Y N 1.668 122.081 120.300 0.187 0.000 2.544 53 Y HA -0.035 4.515 4.550 0.000 0.000 0.330 53 Y C 1.581 177.476 175.900 -0.009 0.000 1.136 53 Y CA 0.180 58.316 58.100 0.061 0.000 1.417 53 Y CB 1.318 39.658 38.460 -0.199 0.000 1.229 53 Y HN 0.799 nan 8.280 nan 0.000 0.532 54 S N 1.905 117.397 115.700 -0.347 0.000 2.365 54 S HA -0.164 4.306 4.470 0.000 0.000 0.225 54 S C 1.083 175.490 174.600 -0.321 0.000 1.039 54 S CA 1.386 59.410 58.200 -0.293 0.000 1.033 54 S CB -0.822 62.218 63.200 -0.267 0.000 0.887 54 S HN 0.705 nan 8.310 nan 0.000 0.447 55 T N 4.385 118.607 114.554 -0.554 0.000 2.814 55 T HA 0.399 4.749 4.350 0.000 0.000 0.297 55 T C -2.782 171.899 174.700 -0.032 0.000 0.956 55 T CA -1.787 60.157 62.100 -0.260 0.000 1.123 55 T CB 0.496 69.228 68.868 -0.226 0.000 0.902 55 T HN 0.156 nan 8.240 nan 0.000 0.528 56 P HA 0.246 nan 4.420 nan 0.000 0.271 56 P C -0.652 176.853 177.300 0.342 0.000 1.216 56 P CA -0.473 62.727 63.100 0.166 0.000 0.776 56 P CB 0.383 32.155 31.700 0.120 0.000 0.881 57 I N 2.302 123.039 120.570 0.278 0.000 2.392 57 I HA 0.201 4.371 4.170 0.000 0.000 0.295 57 I C 0.641 176.793 176.117 0.057 0.000 0.985 57 I CA -0.405 61.019 61.300 0.207 0.000 1.221 57 I CB 0.457 38.508 38.000 0.086 0.000 1.366 57 I HN 0.457 nan 8.210 nan 0.000 0.467 58 H N 5.873 124.709 119.070 -0.389 0.000 2.969 58 H HA 0.223 4.779 4.556 0.000 0.000 0.269 58 H C 0.629 175.691 175.328 -0.443 0.000 1.223 58 H CA -0.572 54.870 56.048 -1.010 0.000 1.400 58 H CB 1.088 30.114 29.762 -1.227 0.000 1.500 58 H HN 0.432 nan 8.280 nan 0.000 0.486 59 I N 5.362 125.789 120.570 -0.239 0.000 2.333 59 I HA -0.096 4.074 4.170 0.000 0.000 0.246 59 I C 0.663 176.805 176.117 0.042 0.000 1.106 59 I CA 1.111 62.397 61.300 -0.024 0.000 1.411 59 I CB -0.272 37.798 38.000 0.117 0.000 1.082 59 I HN 0.625 nan 8.210 nan 0.000 0.420 60 W N 0.797 121.930 121.300 -0.277 0.000 3.137 60 W HA 0.468 5.128 4.660 0.000 0.000 0.324 60 W C -1.794 174.530 176.519 -0.325 0.000 1.253 60 W CA -1.339 55.856 57.345 -0.250 0.000 1.183 60 W CB 0.862 30.263 29.460 -0.098 0.000 1.424 60 W HN -0.037 nan 8.180 nan 0.000 0.566 61 D N 0.990 121.336 120.400 -0.090 0.000 2.408 61 D HA 0.389 5.029 4.640 0.000 0.000 0.243 61 D C 1.058 177.427 176.300 0.114 0.000 1.075 61 D CA 0.071 53.972 54.000 -0.166 0.000 0.832 61 D CB 2.206 42.913 40.800 -0.155 0.000 1.162 61 D HN 0.580 nan 8.370 nan 0.000 0.515 62 K N 1.842 122.236 120.400 -0.011 0.000 2.097 62 K HA -0.116 4.204 4.320 0.000 0.000 0.206 62 K C 1.761 178.463 176.600 0.169 0.000 1.049 62 K CA 2.013 58.431 56.287 0.217 0.000 0.933 62 K CB -0.972 31.588 32.500 0.101 0.000 0.717 62 K HN 0.511 nan 8.250 nan 0.000 0.442 63 E N -0.752 119.508 120.200 0.101 0.000 1.993 63 E HA -0.081 4.270 4.350 0.000 0.000 0.198 63 E C 2.827 179.481 176.600 0.090 0.000 0.999 63 E CA 1.697 58.150 56.400 0.088 0.000 0.850 63 E CB -1.449 28.295 29.700 0.074 0.000 0.796 63 E HN 0.842 nan 8.360 nan 0.000 0.482 64 T N -1.064 113.538 114.554 0.079 0.000 2.822 64 T HA 0.019 4.369 4.350 0.000 0.000 0.270 64 T C 1.893 176.643 174.700 0.083 0.000 1.064 64 T CA 2.796 64.940 62.100 0.073 0.000 1.131 64 T CB -0.823 68.085 68.868 0.066 0.000 0.858 64 T HN 0.887 nan 8.240 nan 0.000 0.483 65 G N 0.538 109.411 108.800 0.121 0.000 2.184 65 G HA2 -0.163 3.797 3.960 0.000 0.000 0.264 65 G HA3 -0.163 3.797 3.960 0.000 0.000 0.264 65 G C 0.621 175.593 174.900 0.120 0.000 0.975 65 G CA 1.151 46.337 45.100 0.144 0.000 0.642 65 G HN 1.728 nan 8.290 nan 0.000 0.536 66 S N -0.702 115.053 115.700 0.092 0.000 2.576 66 S HA 0.674 5.144 4.470 0.000 0.000 0.276 66 S C 0.150 174.807 174.600 0.094 0.000 1.339 66 S CA -0.070 58.168 58.200 0.063 0.000 1.039 66 S CB 2.484 65.701 63.200 0.028 0.000 0.902 66 S HN 1.069 nan 8.310 nan 0.000 0.516 67 V N 1.809 121.776 119.914 0.087 0.000 2.628 67 V HA 0.749 4.869 4.120 0.000 0.000 0.306 67 V C 0.650 176.815 176.094 0.118 0.000 1.045 67 V CA -0.787 61.597 62.300 0.140 0.000 0.905 67 V CB 1.359 33.268 31.823 0.144 0.000 0.997 67 V HN 1.229 nan 8.190 nan 0.000 0.436 68 A N 2.928 125.838 122.820 0.149 0.000 2.351 68 A HA 0.687 5.007 4.320 0.000 0.000 0.257 68 A C 0.326 178.059 177.584 0.249 0.000 1.087 68 A CA -0.133 51.993 52.037 0.148 0.000 0.798 68 A CB 0.442 19.528 19.000 0.144 0.000 1.033 68 A HN 0.763 nan 8.150 nan 0.000 0.488 69 S N -0.138 115.642 115.700 0.133 0.000 2.549 69 S HA 0.822 5.292 4.470 0.000 0.000 0.297 69 S C -0.775 173.872 174.600 0.079 0.000 1.115 69 S CA -0.262 57.960 58.200 0.037 0.000 1.059 69 S CB 0.797 63.938 63.200 -0.098 0.000 1.046 69 S HN 0.849 nan 8.310 nan 0.000 0.506 70 F N -0.726 119.212 119.950 -0.022 0.000 2.711 70 F HA 0.931 5.458 4.527 0.000 0.000 0.313 70 F C -0.966 174.647 175.800 -0.312 0.000 1.141 70 F CA -1.457 56.407 58.000 -0.227 0.000 0.941 70 F CB 0.845 39.792 39.000 -0.088 0.000 1.349 70 F HN 0.645 nan 8.300 nan 0.000 0.464 71 A N 1.048 123.655 122.820 -0.354 0.000 2.486 71 A HA 0.980 5.300 4.320 0.000 0.000 0.300 71 A C -1.620 175.615 177.584 -0.582 0.000 1.048 71 A CA -0.305 51.379 52.037 -0.589 0.000 0.696 71 A CB 1.315 19.607 19.000 -1.180 0.000 1.278 71 A HN 2.100 nan 8.150 nan 0.000 0.405 72 A N 1.034 123.793 122.820 -0.103 0.000 2.486 72 A HA 0.916 5.236 4.320 0.000 0.000 0.300 72 A C -0.325 177.445 177.584 0.310 0.000 1.048 72 A CA 0.141 52.325 52.037 0.244 0.000 0.696 72 A CB 1.396 20.544 19.000 0.245 0.000 1.278 72 A HN 2.303 nan 8.150 nan 0.000 0.405 73 S N 0.442 116.451 115.700 0.514 0.000 2.564 73 S HA 0.968 5.438 4.470 0.000 0.000 0.274 73 S C -0.746 174.169 174.600 0.525 0.000 1.124 73 S CA -0.611 57.792 58.200 0.338 0.000 0.869 73 S CB 1.418 64.774 63.200 0.260 0.000 1.105 73 S HN 1.907 nan 8.310 nan 0.000 0.472 74 F N -1.401 118.673 119.950 0.206 0.000 2.744 74 F HA 0.686 5.213 4.527 0.000 0.000 0.311 74 F C -1.787 174.096 175.800 0.137 0.000 1.144 74 F CA -1.098 57.032 58.000 0.216 0.000 0.938 74 F CB 0.619 39.764 39.000 0.243 0.000 1.292 74 F HN 0.476 nan 8.300 nan 0.000 0.444 75 N N 1.759 120.647 118.700 0.314 0.000 2.392 75 N HA 0.661 5.401 4.740 0.000 0.000 0.283 75 N C -1.357 174.333 175.510 0.300 0.000 1.003 75 N CA -0.434 52.707 53.050 0.151 0.000 0.892 75 N CB 1.900 40.444 38.487 0.095 0.000 1.193 75 N HN 0.753 nan 8.380 nan 0.000 0.487 76 F N -0.969 119.027 119.950 0.076 0.000 2.650 76 F HA 0.868 5.395 4.527 0.000 0.000 0.320 76 F C -0.445 175.417 175.800 0.104 0.000 1.091 76 F CA -0.835 57.227 58.000 0.102 0.000 0.962 76 F CB 1.635 40.713 39.000 0.130 0.000 1.363 76 F HN 0.366 nan 8.300 nan 0.000 0.482 77 T N -0.324 114.409 114.554 0.298 0.000 2.840 77 T HA 0.711 5.061 4.350 0.000 0.000 0.317 77 T C -1.453 173.483 174.700 0.393 0.000 1.401 77 T CA -0.790 61.388 62.100 0.129 0.000 1.028 77 T CB 1.583 70.461 68.868 0.016 0.000 1.317 77 T HN 1.280 nan 8.240 nan 0.000 0.495 78 F N -0.258 119.843 119.950 0.252 0.000 2.588 78 F HA 0.848 5.375 4.527 0.000 0.000 0.314 78 F C -1.339 174.542 175.800 0.134 0.000 1.069 78 F CA -1.779 56.307 58.000 0.143 0.000 0.931 78 F CB 1.567 40.626 39.000 0.099 0.000 1.260 78 F HN 0.862 nan 8.300 nan 0.000 0.465 79 Y N 1.811 122.221 120.300 0.183 0.000 2.338 79 Y HA 0.777 5.327 4.550 0.000 0.000 0.333 79 Y C -1.423 174.572 175.900 0.158 0.000 0.968 79 Y CA -1.096 57.061 58.100 0.096 0.000 1.123 79 Y CB 1.512 39.994 38.460 0.035 0.000 1.165 79 Y HN 1.068 nan 8.280 nan 0.000 0.452 80 A N 8.606 131.112 122.820 -0.523 0.000 2.291 80 A HA 0.483 4.803 4.320 0.000 0.000 0.311 80 A C -2.267 174.893 177.584 -0.707 0.000 1.224 80 A CA -1.832 49.925 52.037 -0.466 0.000 0.821 80 A CB 0.807 19.761 19.000 -0.076 0.000 1.172 80 A HN 0.688 nan 8.150 nan 0.000 0.494 81 P HA -0.072 nan 4.420 nan 0.000 0.226 81 P C -0.189 177.026 177.300 -0.142 0.000 1.153 81 P CA 1.347 64.246 63.100 -0.335 0.000 0.777 81 P CB 0.204 31.830 31.700 -0.123 0.000 0.794 82 D N -0.482 119.839 120.400 -0.132 0.000 2.386 82 D HA 0.065 4.705 4.640 0.000 0.000 0.247 82 D C 0.852 177.119 176.300 -0.055 0.000 1.336 82 D CA -0.395 53.566 54.000 -0.064 0.000 0.976 82 D CB 0.454 41.232 40.800 -0.038 0.000 1.257 82 D HN -0.223 nan 8.370 nan 0.000 0.570 83 T N 0.096 114.625 114.554 -0.041 0.000 3.139 83 T HA -0.018 4.332 4.350 0.000 0.000 0.267 83 T C 1.492 176.177 174.700 -0.024 0.000 1.164 83 T CA 1.398 63.485 62.100 -0.023 0.000 1.075 83 T CB -0.211 68.650 68.868 -0.012 0.000 0.904 83 T HN 0.342 nan 8.240 nan 0.000 0.540 84 K N 0.320 120.708 120.400 -0.021 0.000 2.334 84 K HA 0.555 4.875 4.320 0.000 0.000 0.195 84 K C 1.659 178.260 176.600 0.001 0.000 1.045 84 K CA 0.587 56.865 56.287 -0.014 0.000 1.004 84 K CB -0.309 32.184 32.500 -0.012 0.000 0.837 84 K HN 0.686 nan 8.250 nan 0.000 0.510 85 R N 1.157 121.659 120.500 0.004 0.000 2.564 85 R HA 0.653 4.993 4.340 0.000 0.000 0.282 85 R C -0.414 175.900 176.300 0.024 0.000 1.573 85 R CA -0.520 55.599 56.100 0.032 0.000 1.588 85 R CB -0.814 29.499 30.300 0.022 0.000 1.154 85 R HN 0.348 nan 8.270 nan 0.000 0.606 86 L N 1.105 122.351 121.223 0.040 0.000 2.357 86 L HA 0.932 5.272 4.340 0.000 0.000 0.273 86 L C 0.488 177.420 176.870 0.103 0.000 1.080 86 L CA -0.827 54.021 54.840 0.013 0.000 0.803 86 L CB 1.949 43.972 42.059 -0.060 0.000 1.174 86 L HN 0.765 nan 8.230 nan 0.000 0.443 87 A N 1.660 124.516 122.820 0.060 0.000 2.594 87 A HA 0.281 4.601 4.320 0.000 0.000 0.301 87 A C -0.683 176.959 177.584 0.097 0.000 1.022 87 A CA -0.582 51.497 52.037 0.070 0.000 0.738 87 A CB 1.079 20.016 19.000 -0.106 0.000 1.263 87 A HN 0.734 nan 8.150 nan 0.000 0.409 88 D N 0.185 120.668 120.400 0.140 0.000 2.514 88 D HA 0.428 5.068 4.640 0.000 0.000 0.249 88 D C 0.878 177.271 176.300 0.155 0.000 1.036 88 D CA 1.738 55.807 54.000 0.116 0.000 0.911 88 D CB 1.441 42.271 40.800 0.051 0.000 1.145 88 D HN 1.480 nan 8.370 nan 0.000 0.495 89 G N 0.489 109.366 108.800 0.128 0.000 2.359 89 G HA2 0.302 4.262 3.960 0.000 0.000 0.293 89 G HA3 0.302 4.262 3.960 0.000 0.000 0.293 89 G C -2.343 172.401 174.900 -0.259 0.000 1.300 89 G CA -0.724 44.427 45.100 0.086 0.000 0.888 89 G HN 0.101 nan 8.290 nan 0.000 0.541 90 L N -0.112 121.052 121.223 -0.099 0.000 2.371 90 L HA 1.015 5.355 4.340 0.000 0.000 0.262 90 L C -0.085 176.863 176.870 0.130 0.000 1.006 90 L CA 0.001 54.758 54.840 -0.139 0.000 0.818 90 L CB 1.976 43.880 42.059 -0.258 0.000 1.354 90 L HN 2.075 nan 8.230 nan 0.000 0.415 91 A N 2.887 125.797 122.820 0.151 0.000 2.549 91 A HA 0.691 5.011 4.320 0.000 0.000 0.297 91 A C -1.906 175.886 177.584 0.347 0.000 1.061 91 A CA -0.407 51.775 52.037 0.243 0.000 0.690 91 A CB 1.050 20.105 19.000 0.091 0.000 1.287 91 A HN 0.640 nan 8.150 nan 0.000 0.402 92 F N 3.085 123.169 119.950 0.224 0.000 2.415 92 F HA 0.774 5.301 4.527 0.000 0.000 0.348 92 F C -0.845 175.016 175.800 0.102 0.000 1.119 92 F CA -1.334 56.660 58.000 -0.009 0.000 1.069 92 F CB 0.867 39.912 39.000 0.076 0.000 1.124 92 F HN 0.600 nan 8.300 nan 0.000 0.472 93 F N 4.642 124.013 119.950 -0.965 0.000 2.664 93 F HA 0.853 5.380 4.527 0.000 0.000 0.317 93 F C -2.447 172.926 175.800 -0.712 0.000 1.108 93 F CA -1.855 55.758 58.000 -0.644 0.000 0.957 93 F CB 1.045 39.826 39.000 -0.365 0.000 1.365 93 F HN 0.214 nan 8.300 nan 0.000 0.475 94 L N 2.204 123.237 121.223 -0.317 0.000 2.385 94 L HA 0.963 5.303 4.340 0.000 0.000 0.273 94 L C -0.230 176.619 176.870 -0.035 0.000 0.990 94 L CA -0.516 54.138 54.840 -0.311 0.000 0.821 94 L CB 1.462 43.379 42.059 -0.235 0.000 1.279 94 L HN 1.165 nan 8.230 nan 0.000 0.412 95 A N 2.944 125.744 122.820 -0.034 0.000 2.557 95 A HA 0.951 5.271 4.320 0.000 0.000 0.292 95 A C -2.997 174.612 177.584 0.041 0.000 1.139 95 A CA -1.486 50.592 52.037 0.069 0.000 0.665 95 A CB 1.237 20.356 19.000 0.199 0.000 1.285 95 A HN 0.425 nan 8.150 nan 0.000 0.433 96 P HA 0.241 nan 4.420 nan 0.000 0.269 96 P C 0.898 178.218 177.300 0.034 0.000 1.209 96 P CA -0.104 63.027 63.100 0.051 0.000 0.776 96 P CB 0.332 32.059 31.700 0.045 0.000 0.876 97 I N 1.765 122.354 120.570 0.032 0.000 2.181 97 I HA -0.285 3.885 4.170 0.000 0.000 0.247 97 I C 1.429 177.543 176.117 -0.006 0.000 1.081 97 I CA 1.864 63.168 61.300 0.007 0.000 1.340 97 I CB -0.424 37.570 38.000 -0.010 0.000 1.036 97 I HN 0.506 nan 8.210 nan 0.000 0.417 98 D N -0.269 120.128 120.400 -0.004 0.000 2.370 98 D HA -0.038 4.602 4.640 0.000 0.000 0.230 98 D C 0.814 177.115 176.300 0.001 0.000 1.143 98 D CA -0.003 53.992 54.000 -0.008 0.000 0.834 98 D CB -0.719 40.073 40.800 -0.015 0.000 0.944 98 D HN 0.042 nan 8.370 nan 0.000 0.504 99 T N 0.852 115.416 114.554 0.017 0.000 2.905 99 T HA 0.047 4.397 4.350 0.000 0.000 0.299 99 T C -0.011 174.700 174.700 0.018 0.000 1.024 99 T CA 0.199 62.315 62.100 0.026 0.000 1.151 99 T CB 0.395 69.316 68.868 0.088 0.000 0.987 99 T HN -0.009 nan 8.240 nan 0.000 0.535 100 K N 4.736 125.129 120.400 -0.012 0.000 2.350 100 K HA 0.507 4.827 4.320 0.000 0.000 0.241 100 K C -2.717 173.852 176.600 -0.051 0.000 0.994 100 K CA -2.460 53.815 56.287 -0.020 0.000 0.839 100 K CB 1.327 33.813 32.500 -0.023 0.000 1.244 100 K HN 0.333 nan 8.250 nan 0.000 0.443 101 P HA 0.110 nan 4.420 nan 0.000 0.268 101 P C -0.174 177.081 177.300 -0.075 0.000 1.205 101 P CA 0.030 63.088 63.100 -0.070 0.000 0.771 101 P CB 0.723 32.400 31.700 -0.039 0.000 0.858 102 Q N 0.545 120.284 119.800 -0.102 0.000 3.083 102 Q HA 0.334 4.674 4.340 0.000 0.000 0.197 102 Q C 0.018 176.015 176.000 -0.003 0.000 1.107 102 Q CA -0.298 55.458 55.803 -0.079 0.000 0.675 102 Q CB -0.595 28.057 28.738 -0.143 0.000 3.807 102 Q HN 0.281 nan 8.270 nan 0.000 0.357 103 T N 2.602 117.159 114.554 0.005 0.000 2.916 103 T HA 0.095 4.445 4.350 0.000 0.000 0.303 103 T C 0.432 175.264 174.700 0.220 0.000 1.025 103 T CA -0.135 62.035 62.100 0.118 0.000 1.142 103 T CB -0.065 68.796 68.868 -0.012 0.000 0.947 103 T HN 0.405 nan 8.240 nan 0.000 0.544 104 H N 1.607 120.739 119.070 0.105 0.000 2.277 104 H HA 0.669 5.225 4.556 0.000 0.000 0.301 104 H C 1.155 176.561 175.328 0.129 0.000 1.655 104 H CA -0.361 55.741 56.048 0.090 0.000 1.483 104 H CB -0.658 29.133 29.762 0.048 0.000 1.741 104 H HN 0.818 nan 8.280 nan 0.000 0.712 105 A N -0.792 122.059 122.820 0.052 0.000 5.483 105 A HA -0.318 4.002 4.320 0.000 0.000 0.309 105 A C 2.131 179.705 177.584 -0.016 0.000 1.898 105 A CA 2.658 54.665 52.037 -0.051 0.000 0.716 105 A CB -2.259 16.618 19.000 -0.205 0.000 1.309 105 A HN 1.413 nan 8.150 nan 0.000 0.380 106 G N -3.019 105.735 108.800 -0.076 0.000 2.516 106 G HA2 -0.056 3.905 3.960 0.000 0.000 0.221 106 G HA3 -0.056 3.905 3.960 0.000 0.000 0.221 106 G C 0.987 175.896 174.900 0.015 0.000 1.107 106 G CA 1.973 47.069 45.100 -0.007 0.000 0.747 106 G HN 0.771 nan 8.290 nan 0.000 0.567 107 Y N -0.315 120.102 120.300 0.195 0.000 2.490 107 Y HA 0.346 4.896 4.550 0.000 0.000 0.281 107 Y C 1.639 177.592 175.900 0.088 0.000 1.174 107 Y CA -0.661 57.532 58.100 0.156 0.000 1.295 107 Y CB -0.027 38.485 38.460 0.088 0.000 1.062 107 Y HN 0.024 nan 8.280 nan 0.000 0.522 108 L N -0.364 120.947 121.223 0.146 0.000 4.111 108 L HA -0.375 3.965 4.340 0.000 0.000 0.428 108 L C 1.488 178.328 176.870 -0.049 0.000 1.149 108 L CA 0.862 55.726 54.840 0.041 0.000 0.981 108 L CB -2.015 40.062 42.059 0.030 0.000 1.914 108 L HN 0.509 nan 8.230 nan 0.000 1.016 109 G N -1.068 107.732 108.800 0.000 0.000 2.155 109 G HA2 -0.335 3.625 3.960 0.000 0.000 0.257 109 G HA3 -0.335 3.625 3.960 0.000 0.000 0.257 109 G C 0.619 175.351 174.900 -0.281 0.000 0.983 109 G CA 0.613 45.661 45.100 -0.087 0.000 0.676 109 G HN 0.449 nan 8.290 nan 0.000 0.528 110 L N -2.304 118.678 121.223 -0.401 0.000 2.537 110 L HA 0.501 4.841 4.340 0.000 0.000 0.224 110 L C 0.922 177.201 176.870 -0.984 0.000 1.065 110 L CA 0.165 54.496 54.840 -0.848 0.000 0.860 110 L CB 0.108 41.455 42.059 -1.187 0.000 1.086 110 L HN 0.149 nan 8.230 nan 0.000 0.482 111 F N -1.113 118.778 119.950 -0.099 0.000 2.679 111 F HA 0.473 5.000 4.527 0.000 0.000 0.341 111 F C -0.126 175.481 175.800 -0.321 0.000 1.095 111 F CA -1.084 56.821 58.000 -0.159 0.000 1.004 111 F CB 0.949 39.882 39.000 -0.111 0.000 1.388 111 F HN -0.226 nan 8.300 nan 0.000 0.505 112 N N 0.284 118.850 118.700 -0.223 0.000 2.225 112 N HA 0.181 4.921 4.740 0.000 0.000 0.298 112 N C -1.407 173.735 175.510 -0.612 0.000 1.076 112 N CA -0.732 52.041 53.050 -0.461 0.000 0.792 112 N CB 2.510 40.867 38.487 -0.216 0.000 1.498 112 N HN 0.673 nan 8.380 nan 0.000 0.474 113 E N 0.512 120.269 120.200 -0.739 0.000 2.373 113 E HA 0.055 4.405 4.350 0.000 0.000 0.267 113 E C -0.174 176.323 176.600 -0.172 0.000 1.032 113 E CA 0.232 56.397 56.400 -0.392 0.000 0.889 113 E CB 0.188 29.805 29.700 -0.137 0.000 0.984 113 E HN 0.668 nan 8.360 nan 0.000 0.425 114 N N 1.616 120.261 118.700 -0.092 0.000 2.965 114 N HA -0.200 4.540 4.740 0.000 0.000 0.232 114 N C -1.107 174.365 175.510 -0.064 0.000 0.913 114 N CA 0.907 53.925 53.050 -0.054 0.000 0.981 114 N CB -0.546 37.919 38.487 -0.036 0.000 1.077 114 N HN 0.558 nan 8.380 nan 0.000 0.589 115 E N 0.024 120.168 120.200 -0.093 0.000 2.343 115 E HA 0.483 4.833 4.350 0.000 0.000 0.270 115 E C -1.015 175.542 176.600 -0.072 0.000 0.895 115 E CA -0.645 55.713 56.400 -0.071 0.000 0.767 115 E CB 2.051 31.710 29.700 -0.069 0.000 1.248 115 E HN 0.037 nan 8.360 nan 0.000 0.440 116 S N 0.550 116.222 115.700 -0.047 0.000 2.545 116 S HA 0.420 4.890 4.470 0.000 0.000 0.275 116 S C 0.222 174.822 174.600 -0.000 0.000 1.299 116 S CA -0.445 57.728 58.200 -0.045 0.000 1.048 116 S CB 0.501 63.682 63.200 -0.032 0.000 0.938 116 S HN 0.600 nan 8.310 nan 0.000 0.496 117 G N 3.702 112.516 108.800 0.024 0.000 2.554 117 G HA2 0.187 4.147 3.960 0.000 0.000 0.238 117 G HA3 0.187 4.147 3.960 0.000 0.000 0.238 117 G C -0.014 174.969 174.900 0.139 0.000 1.259 117 G CA -0.496 44.730 45.100 0.211 0.000 0.843 117 G HN 0.772 nan 8.290 nan 0.000 0.582 118 D N 0.145 120.621 120.400 0.126 0.000 2.289 118 D HA 0.056 4.696 4.640 0.000 0.000 0.266 118 D C 0.758 177.114 176.300 0.094 0.000 1.243 118 D CA 0.181 54.223 54.000 0.070 0.000 1.019 118 D CB 0.268 41.085 40.800 0.027 0.000 1.126 118 D HN 0.423 nan 8.370 nan 0.000 0.541 119 Q N 0.225 120.070 119.800 0.076 0.000 2.837 119 Q HA 0.335 4.675 4.340 0.000 0.000 0.235 119 Q C -0.872 175.182 176.000 0.089 0.000 1.348 119 Q CA -0.149 55.706 55.803 0.088 0.000 0.990 119 Q CB 0.308 29.104 28.738 0.096 0.000 1.570 119 Q HN 0.043 nan 8.270 nan 0.000 0.575 120 V N 2.012 121.993 119.914 0.113 0.000 2.540 120 V HA 0.403 4.523 4.120 0.000 0.000 0.302 120 V C -0.168 176.014 176.094 0.148 0.000 1.035 120 V CA -0.834 61.524 62.300 0.096 0.000 0.873 120 V CB 2.059 33.859 31.823 -0.038 0.000 0.992 120 V HN 0.276 nan 8.190 nan 0.000 0.428 121 V N 3.778 123.759 119.914 0.112 0.000 2.495 121 V HA 0.957 5.077 4.120 0.000 0.000 0.298 121 V C 0.144 176.314 176.094 0.127 0.000 1.031 121 V CA -0.179 62.191 62.300 0.116 0.000 0.871 121 V CB 1.646 33.513 31.823 0.074 0.000 0.988 121 V HN 1.093 nan 8.190 nan 0.000 0.432 122 A N 3.980 126.891 122.820 0.152 0.000 2.594 122 A HA 0.900 5.221 4.320 0.000 0.000 0.291 122 A C -1.531 176.140 177.584 0.145 0.000 1.105 122 A CA -0.567 51.565 52.037 0.157 0.000 0.694 122 A CB 2.165 21.247 19.000 0.136 0.000 1.291 122 A HN 0.617 nan 8.150 nan 0.000 0.410 123 V N 2.149 122.161 119.914 0.163 0.000 2.378 123 V HA 0.440 4.560 4.120 0.000 0.000 0.288 123 V C -0.069 175.935 176.094 -0.149 0.000 1.016 123 V CA -0.350 61.969 62.300 0.032 0.000 0.840 123 V CB 1.067 32.970 31.823 0.134 0.000 0.994 123 V HN 1.016 nan 8.190 nan 0.000 0.431 124 E N 4.041 124.069 120.200 -0.286 0.000 2.227 124 E HA 0.705 5.055 4.350 0.000 0.000 0.268 124 E C -1.589 174.536 176.600 -0.792 0.000 0.990 124 E CA -0.768 55.438 56.400 -0.324 0.000 0.856 124 E CB 1.832 31.500 29.700 -0.053 0.000 1.159 124 E HN 0.398 nan 8.360 nan 0.000 0.401 125 F N 1.042 120.925 119.950 -0.112 0.000 2.691 125 F HA 0.224 4.751 4.527 0.000 0.000 0.371 125 F C -0.474 175.335 175.800 0.015 0.000 1.159 125 F CA -0.949 56.871 58.000 -0.299 0.000 1.174 125 F CB 1.285 39.938 39.000 -0.578 0.000 1.419 125 F HN 0.409 nan 8.300 nan 0.000 0.514 126 D N 1.546 121.963 120.400 0.029 0.000 2.295 126 D HA 0.155 4.795 4.640 0.000 0.000 0.248 126 D C 1.049 177.397 176.300 0.081 0.000 1.154 126 D CA 0.192 54.166 54.000 -0.044 0.000 0.857 126 D CB 1.644 42.165 40.800 -0.465 0.000 1.117 126 D HN 0.578 nan 8.370 nan 0.000 0.468 127 T N 0.838 115.488 114.554 0.159 0.000 3.022 127 T HA 0.158 4.508 4.350 0.000 0.000 0.250 127 T C 0.514 175.278 174.700 0.107 0.000 1.060 127 T CA -0.300 61.852 62.100 0.086 0.000 1.013 127 T CB 0.061 68.937 68.868 0.014 0.000 0.982 127 T HN 0.233 nan 8.240 nan 0.000 0.508 128 F N 2.217 122.159 119.950 -0.013 0.000 2.482 128 F HA 0.564 5.091 4.527 0.000 0.000 0.331 128 F C 0.049 175.819 175.800 -0.050 0.000 1.115 128 F CA -1.688 56.289 58.000 -0.037 0.000 0.955 128 F CB 1.636 40.605 39.000 -0.052 0.000 1.136 128 F HN -0.187 nan 8.300 nan 0.000 0.452 129 R N 5.318 125.288 120.500 -0.883 0.000 2.272 129 R HA 0.229 4.569 4.340 0.000 0.000 0.334 129 R C -0.922 174.962 176.300 -0.694 0.000 1.117 129 R CA -0.041 55.689 56.100 -0.616 0.000 0.966 129 R CB -0.357 29.649 30.300 -0.489 0.000 1.049 129 R HN 0.803 nan 8.270 nan 0.000 0.477 130 N N -0.062 118.328 118.700 -0.517 0.000 2.413 130 N HA 0.006 4.746 4.740 0.000 0.000 0.266 130 N C 1.255 176.298 175.510 -0.778 0.000 1.238 130 N CA -0.096 52.526 53.050 -0.713 0.000 0.972 130 N CB 0.997 38.628 38.487 -1.425 0.000 1.210 130 N HN 0.484 nan 8.380 nan 0.000 0.547 131 S N -0.350 114.939 115.700 -0.686 0.000 2.387 131 S HA -0.201 4.269 4.470 0.000 0.000 0.230 131 S C 1.437 175.904 174.600 -0.223 0.000 1.035 131 S CA 1.467 59.472 58.200 -0.325 0.000 1.014 131 S CB -0.726 62.408 63.200 -0.109 0.000 0.836 131 S HN 0.842 nan 8.310 nan 0.000 0.466 132 W N 1.701 122.989 121.300 -0.020 0.000 3.047 132 W HA 0.492 5.152 4.660 -0.000 0.000 0.250 132 W C -0.397 176.096 176.519 -0.042 0.000 1.314 132 W CA -0.662 56.666 57.345 -0.029 0.000 1.540 132 W CB -0.452 28.992 29.460 -0.027 0.000 1.127 132 W HN -0.049 nan 8.180 nan 0.000 0.679 133 D N 2.539 122.764 120.400 -0.293 0.000 2.312 133 D HA 0.220 4.860 4.640 0.000 0.000 0.248 133 D C -1.787 174.421 176.300 -0.154 0.000 1.086 133 D CA -1.364 52.550 54.000 -0.144 0.000 0.948 133 D CB 0.969 41.682 40.800 -0.145 0.000 1.162 133 D HN -0.098 nan 8.370 nan 0.000 0.446 134 P HA 0.345 nan 4.420 nan 0.000 0.281 134 P C -2.729 174.496 177.300 -0.125 0.000 1.281 134 P CA -1.357 61.640 63.100 -0.172 0.000 0.811 134 P CB 0.400 31.960 31.700 -0.233 0.000 1.154 135 P HA 0.135 nan 4.420 nan 0.000 0.278 135 P C -0.515 176.790 177.300 0.008 0.000 1.238 135 P CA 0.139 63.205 63.100 -0.056 0.000 0.794 135 P CB 0.347 32.012 31.700 -0.057 0.000 0.955 136 N N -1.053 117.655 118.700 0.013 0.000 4.497 136 N HA -0.086 4.654 4.740 0.000 0.000 0.341 136 N C -2.727 172.891 175.510 0.180 0.000 1.998 136 N CA -0.367 52.716 53.050 0.055 0.000 2.907 136 N CB -2.037 36.481 38.487 0.052 0.000 0.374 136 N HN 0.334 nan 8.380 nan 0.000 0.762 137 P HA 0.012 nan 4.420 nan 0.000 0.266 137 P C -0.292 177.234 177.300 0.378 0.000 1.186 137 P CA 0.867 64.059 63.100 0.153 0.000 0.767 137 P CB 0.313 31.965 31.700 -0.079 0.000 0.820 138 H N 0.324 119.669 119.070 0.459 0.000 2.981 138 H HA 0.525 5.081 4.556 0.000 0.000 0.327 138 H C -1.255 174.256 175.328 0.306 0.000 1.342 138 H CA -0.965 55.311 56.048 0.381 0.000 1.123 138 H CB 0.653 30.533 29.762 0.196 0.000 1.851 138 H HN 0.153 nan 8.280 nan 0.000 0.531 139 I N 0.843 121.576 120.570 0.270 0.000 2.404 139 I HA 0.569 4.739 4.170 0.000 0.000 0.293 139 I C 0.290 176.450 176.117 0.071 0.000 0.992 139 I CA -0.542 60.728 61.300 -0.049 0.000 1.149 139 I CB 1.939 39.888 38.000 -0.086 0.000 1.315 139 I HN 0.780 nan 8.210 nan 0.000 0.446 140 G N 5.961 114.750 108.800 -0.019 0.000 2.660 140 G HA2 0.728 4.688 3.960 0.000 0.000 0.294 140 G HA3 0.728 4.688 3.960 0.000 0.000 0.294 140 G C -1.224 173.678 174.900 0.003 0.000 1.369 140 G CA -0.538 44.602 45.100 0.067 0.000 0.912 140 G HN 0.457 nan 8.290 nan 0.000 0.479 141 I N 1.476 122.067 120.570 0.035 0.000 2.328 141 I HA 0.225 4.396 4.170 0.000 0.000 0.287 141 I C -0.312 175.836 176.117 0.052 0.000 1.012 141 I CA -0.491 60.837 61.300 0.047 0.000 1.195 141 I CB 1.225 39.257 38.000 0.053 0.000 1.350 141 I HN 0.353 nan 8.210 nan 0.000 0.464 142 N N 5.725 124.469 118.700 0.073 0.000 2.419 142 N HA 0.446 5.186 4.740 0.000 0.000 0.277 142 N C -1.031 174.529 175.510 0.085 0.000 1.006 142 N CA -0.609 52.482 53.050 0.068 0.000 0.923 142 N CB 2.494 41.064 38.487 0.137 0.000 1.140 142 N HN 0.199 nan 8.380 nan 0.000 0.488 143 V N 2.898 122.829 119.914 0.028 0.000 2.289 143 V HA 0.232 4.352 4.120 0.000 0.000 0.272 143 V C 0.297 176.396 176.094 0.009 0.000 1.026 143 V CA -0.621 61.702 62.300 0.037 0.000 0.807 143 V CB -0.039 31.793 31.823 0.015 0.000 1.044 143 V HN 0.900 nan 8.190 nan 0.000 0.443 144 N N 1.439 120.196 118.700 0.094 0.000 2.828 144 N HA -0.189 4.551 4.740 0.000 0.000 0.248 144 N C 0.230 175.625 175.510 -0.191 0.000 1.044 144 N CA 1.045 54.151 53.050 0.092 0.000 0.851 144 N CB -0.392 38.115 38.487 0.034 0.000 1.136 144 N HN 0.672 nan 8.380 nan 0.000 0.572 145 S N -0.886 114.507 115.700 -0.512 0.000 2.550 145 S HA 0.442 4.912 4.470 0.000 0.000 0.270 145 S C 0.189 174.086 174.600 -1.173 0.000 1.145 145 S CA -0.817 56.830 58.200 -0.920 0.000 0.852 145 S CB 1.588 64.519 63.200 -0.449 0.000 1.119 145 S HN 0.128 nan 8.310 nan 0.000 0.465 146 I N 2.375 122.181 120.570 -1.273 0.000 3.111 146 I HA 0.169 4.339 4.170 0.000 0.000 0.272 146 I C 0.582 176.364 176.117 -0.558 0.000 1.268 146 I CA 0.634 61.476 61.300 -0.763 0.000 1.467 146 I CB -0.649 36.938 38.000 -0.688 0.000 1.087 146 I HN 0.564 nan 8.210 nan 0.000 0.467 147 R N 1.022 121.214 120.500 -0.514 0.000 2.296 147 R HA 0.215 4.555 4.340 0.000 0.000 0.327 147 R C 0.446 176.679 176.300 -0.113 0.000 1.137 147 R CA -0.192 55.763 56.100 -0.241 0.000 1.020 147 R CB 0.313 30.496 30.300 -0.195 0.000 1.110 147 R HN 0.076 nan 8.270 nan 0.000 0.499 148 S N 3.037 118.729 115.700 -0.013 0.000 2.558 148 S HA -0.052 4.418 4.470 0.000 0.000 0.293 148 S C 1.802 176.400 174.600 -0.003 0.000 1.292 148 S CA -0.257 57.950 58.200 0.011 0.000 1.063 148 S CB 0.311 63.550 63.200 0.066 0.000 0.831 148 S HN 0.675 nan 8.310 nan 0.000 0.499 149 I N -0.970 119.598 120.570 -0.003 0.000 3.111 149 I HA 0.280 4.450 4.170 0.000 0.000 0.272 149 I C 0.592 176.712 176.117 0.005 0.000 1.268 149 I CA 0.729 62.027 61.300 -0.004 0.000 1.467 149 I CB -0.046 37.953 38.000 -0.001 0.000 1.087 149 I HN 0.421 nan 8.210 nan 0.000 0.467 150 K N 0.912 121.320 120.400 0.014 0.000 2.598 150 K HA 0.408 4.728 4.320 0.000 0.000 0.271 150 K C -0.967 175.649 176.600 0.026 0.000 0.947 150 K CA -0.170 56.126 56.287 0.015 0.000 0.854 150 K CB 1.844 34.355 32.500 0.020 0.000 1.401 150 K HN 0.270 nan 8.250 nan 0.000 0.415 151 T N -1.534 113.032 114.554 0.021 0.000 2.787 151 T HA 0.672 5.022 4.350 0.000 0.000 0.297 151 T C -1.103 173.634 174.700 0.061 0.000 1.221 151 T CA -0.630 61.498 62.100 0.046 0.000 1.006 151 T CB 1.977 70.828 68.868 -0.027 0.000 1.328 151 T HN 0.492 nan 8.240 nan 0.000 0.509 152 T N 0.552 115.178 114.554 0.120 0.000 2.957 152 T HA 0.571 4.921 4.350 0.000 0.000 0.336 152 T C -0.650 174.184 174.700 0.223 0.000 1.462 152 T CA -0.222 61.958 62.100 0.133 0.000 1.073 152 T CB 1.254 70.191 68.868 0.115 0.000 1.319 152 T HN 1.308 nan 8.240 nan 0.000 0.485 153 S N 2.658 118.481 115.700 0.205 0.000 2.558 153 S HA 0.322 4.792 4.470 0.000 0.000 0.288 153 S C -0.653 174.168 174.600 0.368 0.000 1.318 153 S CA -0.576 57.781 58.200 0.262 0.000 1.056 153 S CB 0.130 63.434 63.200 0.172 0.000 0.853 153 S HN 0.712 nan 8.310 nan 0.000 0.505 154 W N 3.229 124.644 121.300 0.192 0.000 2.336 154 W HA 0.385 5.045 4.660 0.000 0.000 0.315 154 W C -1.498 175.155 176.519 0.223 0.000 1.016 154 W CA -1.625 55.860 57.345 0.233 0.000 1.318 154 W CB 0.452 30.082 29.460 0.284 0.000 1.247 154 W HN 0.622 nan 8.180 nan 0.000 0.414 155 D N 7.795 128.393 120.400 0.330 0.000 2.455 155 D HA 0.031 4.671 4.640 0.000 0.000 0.234 155 D C 0.599 176.901 176.300 0.002 0.000 1.224 155 D CA 0.297 54.357 54.000 0.101 0.000 0.999 155 D CB -0.006 40.882 40.800 0.146 0.000 1.072 155 D HN 0.551 nan 8.370 nan 0.000 0.514 156 L N -1.359 119.620 121.223 -0.408 0.000 2.439 156 L HA 0.795 5.135 4.340 0.000 0.000 0.259 156 L C -0.329 176.345 176.870 -0.326 0.000 1.129 156 L CA -0.870 53.736 54.840 -0.389 0.000 0.803 156 L CB 1.319 42.827 42.059 -0.917 0.000 1.161 156 L HN 0.076 nan 8.230 nan 0.000 0.462 157 A N 1.807 124.361 122.820 -0.444 0.000 2.381 157 A HA 0.422 4.742 4.320 0.000 0.000 0.299 157 A C -0.772 176.531 177.584 -0.469 0.000 1.049 157 A CA -0.650 51.108 52.037 -0.466 0.000 0.715 157 A CB 1.158 19.727 19.000 -0.718 0.000 1.222 157 A HN 0.828 nan 8.150 nan 0.000 0.428 158 N N 2.387 120.899 118.700 -0.314 0.000 2.458 158 N HA 0.063 4.803 4.740 0.000 0.000 0.258 158 N C 0.848 176.144 175.510 -0.356 0.000 1.219 158 N CA 1.184 53.990 53.050 -0.406 0.000 0.902 158 N CB 0.072 38.514 38.487 -0.075 0.000 1.076 158 N HN 0.657 nan 8.380 nan 0.000 0.455 159 N N -0.263 118.198 118.700 -0.399 0.000 2.900 159 N HA -0.198 4.542 4.740 0.000 0.000 0.240 159 N C -1.085 174.326 175.510 -0.165 0.000 0.953 159 N CA 1.039 53.982 53.050 -0.177 0.000 0.950 159 N CB -0.443 38.020 38.487 -0.039 0.000 1.102 159 N HN 0.599 nan 8.380 nan 0.000 0.593 160 K N 1.034 121.304 120.400 -0.217 0.000 2.118 160 K HA 0.419 4.739 4.320 0.000 0.000 0.267 160 K C 0.223 176.831 176.600 0.012 0.000 0.991 160 K CA -0.502 55.739 56.287 -0.077 0.000 0.916 160 K CB 1.425 33.864 32.500 -0.101 0.000 1.041 160 K HN -0.139 nan 8.250 nan 0.000 0.455 161 V N 2.187 122.112 119.914 0.019 0.000 2.488 161 V HA 0.206 4.326 4.120 0.000 0.000 0.277 161 V C 0.368 176.361 176.094 -0.168 0.000 1.046 161 V CA -0.573 61.686 62.300 -0.067 0.000 0.986 161 V CB 0.817 32.613 31.823 -0.045 0.000 0.989 161 V HN 0.793 nan 8.190 nan 0.000 0.475 162 A N 5.369 127.885 122.820 -0.507 0.000 2.305 162 A HA 0.662 4.982 4.320 0.000 0.000 0.322 162 A C -0.132 177.108 177.584 -0.572 0.000 1.187 162 A CA -0.696 50.816 52.037 -0.875 0.000 0.825 162 A CB 0.715 18.925 19.000 -1.317 0.000 1.164 162 A HN 0.793 nan 8.150 nan 0.000 0.498 163 K N 2.532 122.670 120.400 -0.437 0.000 2.265 163 K HA 0.584 4.904 4.320 0.000 0.000 0.267 163 K C -1.377 175.031 176.600 -0.318 0.000 0.994 163 K CA -0.326 55.788 56.287 -0.289 0.000 0.860 163 K CB 1.124 33.522 32.500 -0.171 0.000 1.099 163 K HN 0.455 nan 8.250 nan 0.000 0.448 164 V N 4.989 124.647 119.914 -0.427 0.000 2.667 164 V HA 0.510 4.630 4.120 0.000 0.000 0.308 164 V C -0.984 174.929 176.094 -0.301 0.000 1.048 164 V CA -1.057 60.978 62.300 -0.443 0.000 0.928 164 V CB 1.578 32.908 31.823 -0.820 0.000 1.004 164 V HN 0.677 nan 8.190 nan 0.000 0.444 165 L N 5.543 126.689 121.223 -0.128 0.000 2.441 165 L HA 0.669 5.009 4.340 0.000 0.000 0.270 165 L C -1.038 175.840 176.870 0.014 0.000 0.973 165 L CA 0.164 54.991 54.840 -0.021 0.000 0.842 165 L CB 1.326 43.392 42.059 0.011 0.000 1.239 165 L HN 0.565 nan 8.230 nan 0.000 0.406 166 I N 4.299 124.895 120.570 0.043 0.000 2.378 166 I HA 0.616 4.786 4.170 0.000 0.000 0.291 166 I C -0.225 175.917 176.117 0.041 0.000 0.992 166 I CA -0.333 61.021 61.300 0.090 0.000 1.154 166 I CB 2.143 40.249 38.000 0.176 0.000 1.315 166 I HN 0.725 nan 8.210 nan 0.000 0.448 167 T N 2.181 116.723 114.554 -0.020 0.000 2.900 167 T HA 0.538 4.888 4.350 0.000 0.000 0.295 167 T C -1.239 173.329 174.700 -0.221 0.000 1.044 167 T CA -0.807 61.197 62.100 -0.160 0.000 0.995 167 T CB 1.891 70.658 68.868 -0.168 0.000 1.072 167 T HN 0.385 nan 8.240 nan 0.000 0.473 168 Y N 1.677 121.588 120.300 -0.647 0.000 2.338 168 Y HA 0.526 5.076 4.550 0.000 0.000 0.333 168 Y C -1.262 174.365 175.900 -0.457 0.000 0.968 168 Y CA -1.123 56.583 58.100 -0.657 0.000 1.123 168 Y CB 1.802 39.530 38.460 -1.220 0.000 1.165 168 Y HN 0.831 nan 8.280 nan 0.000 0.452 169 D N 4.780 124.640 120.400 -0.900 0.000 2.427 169 D HA 0.356 4.997 4.640 0.000 0.000 0.226 169 D C 0.626 176.469 176.300 -0.762 0.000 1.076 169 D CA 0.255 53.879 54.000 -0.626 0.000 0.849 169 D CB 1.718 42.278 40.800 -0.401 0.000 1.052 169 D HN 0.799 nan 8.370 nan 0.000 0.515 170 A N 3.044 125.583 122.820 -0.468 0.000 1.978 170 A HA -0.184 4.136 4.320 0.000 0.000 0.220 170 A C 2.132 179.601 177.584 -0.190 0.000 1.170 170 A CA 2.004 53.896 52.037 -0.242 0.000 0.636 170 A CB -0.459 18.529 19.000 -0.020 0.000 0.810 170 A HN 0.619 nan 8.150 nan 0.000 0.448 171 S N -0.352 115.238 115.700 -0.183 0.000 2.382 171 S HA -0.154 4.316 4.470 0.000 0.000 0.228 171 S C 1.717 176.234 174.600 -0.137 0.000 1.027 171 S CA 1.988 60.111 58.200 -0.128 0.000 0.991 171 S CB -1.021 62.113 63.200 -0.110 0.000 0.823 171 S HN 0.847 nan 8.310 nan 0.000 0.469 172 T N -3.157 111.279 114.554 -0.196 0.000 3.054 172 T HA 0.381 4.731 4.350 0.000 0.000 0.255 172 T C 0.737 175.326 174.700 -0.186 0.000 1.035 172 T CA 0.432 62.432 62.100 -0.165 0.000 0.941 172 T CB -0.237 68.539 68.868 -0.153 0.000 1.026 172 T HN 0.342 nan 8.240 nan 0.000 0.533 173 S N -0.048 115.477 115.700 -0.292 0.000 3.380 173 S HA -0.142 4.328 4.470 0.000 0.000 0.300 173 S C -0.103 174.381 174.600 -0.194 0.000 1.255 173 S CA 0.460 58.525 58.200 -0.224 0.000 0.963 173 S CB -1.938 61.256 63.200 -0.009 0.000 1.106 173 S HN 0.684 nan 8.310 nan 0.000 0.629 174 L N 1.826 122.847 121.223 -0.337 0.000 2.292 174 L HA 0.696 5.036 4.340 0.000 0.000 0.284 174 L C -0.311 176.463 176.870 -0.161 0.000 1.065 174 L CA -0.364 54.371 54.840 -0.174 0.000 0.806 174 L CB 1.033 43.001 42.059 -0.153 0.000 1.175 174 L HN 0.289 nan 8.230 nan 0.000 0.431 175 L N 6.649 127.909 121.223 0.063 0.000 2.296 175 L HA 0.661 5.001 4.340 0.000 0.000 0.286 175 L C -1.088 175.816 176.870 0.057 0.000 1.023 175 L CA -0.221 54.709 54.840 0.150 0.000 0.812 175 L CB 1.569 43.776 42.059 0.247 0.000 1.223 175 L HN 0.371 nan 8.230 nan 0.000 0.421 176 V N 4.549 124.479 119.914 0.026 0.000 2.540 176 V HA 0.904 5.024 4.120 0.000 0.000 0.302 176 V C -0.116 176.004 176.094 0.043 0.000 1.035 176 V CA -0.413 61.897 62.300 0.018 0.000 0.873 176 V CB 1.385 33.196 31.823 -0.020 0.000 0.992 176 V HN 0.997 nan 8.190 nan 0.000 0.428 177 A N 3.414 126.266 122.820 0.053 0.000 2.343 177 A HA 0.896 5.216 4.320 0.000 0.000 0.308 177 A C -0.219 177.403 177.584 0.064 0.000 1.092 177 A CA -0.398 51.683 52.037 0.073 0.000 0.751 177 A CB 1.634 20.683 19.000 0.081 0.000 1.203 177 A HN 1.108 nan 8.150 nan 0.000 0.452 178 S N 2.070 117.805 115.700 0.057 0.000 2.536 178 S HA 0.806 5.276 4.470 0.000 0.000 0.287 178 S C -0.921 173.695 174.600 0.026 0.000 1.101 178 S CA -0.650 57.577 58.200 0.046 0.000 0.950 178 S CB 1.464 64.678 63.200 0.024 0.000 1.056 178 S HN 1.325 nan 8.310 nan 0.000 0.481 179 L N 2.829 124.071 121.223 0.031 0.000 2.410 179 L HA 0.872 5.212 4.340 0.000 0.000 0.270 179 L C -1.799 175.039 176.870 -0.053 0.000 0.983 179 L CA -0.677 54.137 54.840 -0.044 0.000 0.822 179 L CB 1.756 43.812 42.059 -0.005 0.000 1.285 179 L HN 0.708 nan 8.230 nan 0.000 0.409 180 V N 4.176 123.992 119.914 -0.162 0.000 2.789 180 V HA 0.413 4.533 4.120 0.000 0.000 0.311 180 V C -1.393 174.565 176.094 -0.227 0.000 1.073 180 V CA -0.449 61.788 62.300 -0.103 0.000 0.921 180 V CB 2.091 33.883 31.823 -0.050 0.000 1.009 180 V HN 0.557 nan 8.190 nan 0.000 0.426 181 Y N 5.206 125.516 120.300 0.017 0.000 2.721 181 Y HA 0.353 4.903 4.550 0.000 0.000 0.328 181 Y C -1.769 174.125 175.900 -0.010 0.000 1.003 181 Y CA -2.173 55.923 58.100 -0.007 0.000 1.275 181 Y CB 1.519 39.987 38.460 0.013 0.000 1.097 181 Y HN 0.490 nan 8.280 nan 0.000 0.514 182 P HA -0.277 nan 4.420 nan 0.000 0.215 182 P C 1.751 179.088 177.300 0.062 0.000 1.163 182 P CA 2.624 65.757 63.100 0.056 0.000 0.894 182 P CB 0.261 31.975 31.700 0.024 0.000 0.791 183 S N -1.395 114.346 115.700 0.068 0.000 2.419 183 S HA -0.179 4.291 4.470 0.000 0.000 0.233 183 S C 1.683 176.301 174.600 0.029 0.000 1.016 183 S CA 0.973 59.195 58.200 0.038 0.000 0.974 183 S CB -0.945 62.268 63.200 0.023 0.000 0.786 183 S HN 0.144 nan 8.310 nan 0.000 0.492 184 Q N 0.223 120.056 119.800 0.055 0.000 2.319 184 Q HA 0.296 4.636 4.340 0.000 0.000 0.209 184 Q C 0.058 176.091 176.000 0.055 0.000 0.884 184 Q CA 0.063 55.883 55.803 0.028 0.000 0.938 184 Q CB -0.101 28.627 28.738 -0.016 0.000 1.098 184 Q HN 0.587 nan 8.270 nan 0.000 0.517 185 R N 0.032 120.577 120.500 0.074 0.000 3.741 185 R HA -0.132 4.208 4.340 0.000 0.000 0.292 185 R C -0.011 176.338 176.300 0.082 0.000 1.176 185 R CA 1.193 57.332 56.100 0.065 0.000 0.794 185 R CB -2.736 27.589 30.300 0.041 0.000 1.213 185 R HN 0.090 nan 8.270 nan 0.000 0.494 186 T N -0.408 114.223 114.554 0.128 0.000 2.902 186 T HA 0.712 5.062 4.350 0.000 0.000 0.283 186 T C -0.326 174.485 174.700 0.185 0.000 1.009 186 T CA 0.215 62.406 62.100 0.152 0.000 1.051 186 T CB 1.052 70.020 68.868 0.167 0.000 0.999 186 T HN 0.332 nan 8.240 nan 0.000 0.474 187 S N 3.043 118.841 115.700 0.163 0.000 2.537 187 S HA 0.638 5.108 4.470 0.000 0.000 0.270 187 S C -1.325 173.370 174.600 0.158 0.000 1.142 187 S CA -1.091 57.197 58.200 0.147 0.000 0.870 187 S CB 1.267 64.521 63.200 0.089 0.000 1.112 187 S HN 0.780 nan 8.310 nan 0.000 0.466 188 N N 0.345 119.142 118.700 0.162 0.000 2.242 188 N HA 0.758 5.498 4.740 0.000 0.000 0.292 188 N C -1.672 173.908 175.510 0.118 0.000 1.125 188 N CA -0.736 52.414 53.050 0.167 0.000 0.783 188 N CB 2.312 40.953 38.487 0.257 0.000 1.558 188 N HN 0.759 nan 8.380 nan 0.000 0.472 189 I N 1.505 122.135 120.570 0.100 0.000 2.913 189 I HA 0.589 4.759 4.170 0.000 0.000 0.302 189 I C -2.045 174.112 176.117 0.067 0.000 1.246 189 I CA -0.848 60.495 61.300 0.072 0.000 1.010 189 I CB 1.991 40.022 38.000 0.052 0.000 1.259 189 I HN 0.462 nan 8.210 nan 0.000 0.434 190 L N 5.768 127.023 121.223 0.054 0.000 2.466 190 L HA 0.795 5.135 4.340 0.000 0.000 0.258 190 L C -1.480 175.412 176.870 0.036 0.000 0.973 190 L CA 0.052 54.920 54.840 0.047 0.000 0.826 190 L CB 2.287 44.374 42.059 0.048 0.000 1.372 190 L HN 0.700 nan 8.230 nan 0.000 0.409 191 S N 1.680 117.398 115.700 0.030 0.000 2.537 191 S HA 0.900 5.370 4.470 0.000 0.000 0.271 191 S C -1.666 172.948 174.600 0.023 0.000 1.148 191 S CA -0.710 57.505 58.200 0.024 0.000 0.868 191 S CB 2.154 65.358 63.200 0.007 0.000 1.115 191 S HN 0.810 nan 8.310 nan 0.000 0.461 192 D N 0.230 120.647 120.400 0.028 0.000 2.683 192 D HA 0.353 4.993 4.640 0.000 0.000 0.246 192 D C -0.913 175.411 176.300 0.041 0.000 1.238 192 D CA -0.315 53.701 54.000 0.028 0.000 0.759 192 D CB 2.073 42.892 40.800 0.033 0.000 1.349 192 D HN 0.984 nan 8.370 nan 0.000 0.426 193 V N -0.172 119.761 119.914 0.032 0.000 2.583 193 V HA 0.814 4.934 4.120 0.000 0.000 0.287 193 V C -0.222 175.919 176.094 0.079 0.000 1.051 193 V CA -0.294 62.034 62.300 0.047 0.000 1.010 193 V CB 1.176 33.007 31.823 0.014 0.000 0.988 193 V HN 0.296 nan 8.190 nan 0.000 0.478 194 V N 3.442 123.447 119.914 0.151 0.000 2.760 194 V HA 0.457 4.577 4.120 0.000 0.000 0.309 194 V C -0.931 175.239 176.094 0.125 0.000 1.077 194 V CA -0.371 62.001 62.300 0.120 0.000 0.910 194 V CB 1.887 33.777 31.823 0.112 0.000 1.008 194 V HN 1.063 nan 8.190 nan 0.000 0.424 195 D N 3.376 123.794 120.400 0.030 0.000 2.443 195 D HA 0.391 5.031 4.640 0.000 0.000 0.221 195 D C 0.940 177.181 176.300 -0.098 0.000 1.097 195 D CA -0.246 53.743 54.000 -0.018 0.000 0.865 195 D CB 1.141 41.910 40.800 -0.051 0.000 1.034 195 D HN 0.421 nan 8.370 nan 0.000 0.511 196 L N 2.979 124.124 121.223 -0.129 0.000 2.131 196 L HA -0.128 4.212 4.340 0.000 0.000 0.210 196 L C 2.215 178.832 176.870 -0.421 0.000 1.092 196 L CA 0.833 55.553 54.840 -0.200 0.000 0.759 196 L CB -0.263 41.702 42.059 -0.156 0.000 0.903 196 L HN 0.362 nan 8.230 nan 0.000 0.435 197 K N -0.122 119.880 120.400 -0.663 0.000 2.152 197 K HA -0.154 4.166 4.320 0.000 0.000 0.206 197 K C 1.836 178.020 176.600 -0.692 0.000 1.048 197 K CA 1.927 57.482 56.287 -1.221 0.000 0.933 197 K CB -0.225 31.715 32.500 -0.934 0.000 0.721 197 K HN 0.477 nan 8.250 nan 0.000 0.447 198 T N -2.830 111.519 114.554 -0.341 0.000 3.069 198 T HA 0.096 4.446 4.350 0.000 0.000 0.252 198 T C 1.251 175.908 174.700 -0.072 0.000 1.053 198 T CA 0.251 62.252 62.100 -0.164 0.000 0.964 198 T CB 0.350 69.147 68.868 -0.118 0.000 1.005 198 T HN 0.073 nan 8.240 nan 0.000 0.532 199 S N 0.327 115.988 115.700 -0.065 0.000 2.733 199 S HA 0.537 5.007 4.470 0.000 0.000 0.247 199 S C -0.056 174.578 174.600 0.057 0.000 1.043 199 S CA -0.675 57.526 58.200 0.002 0.000 1.066 199 S CB 0.133 63.330 63.200 -0.006 0.000 1.045 199 S HN 0.409 nan 8.310 nan 0.000 0.586 200 L N 1.753 123.038 121.223 0.103 0.000 2.465 200 L HA 0.596 4.936 4.340 0.000 0.000 0.257 200 L C -2.859 174.279 176.870 0.446 0.000 0.988 200 L CA -2.358 52.608 54.840 0.210 0.000 0.827 200 L CB 2.811 44.981 42.059 0.185 0.000 1.397 200 L HN -0.123 nan 8.230 nan 0.000 0.410 201 P HA 0.154 nan 4.420 nan 0.000 0.276 201 P C -0.197 177.191 177.300 0.146 0.000 1.261 201 P CA -0.281 63.001 63.100 0.304 0.000 0.800 201 P CB 0.930 32.729 31.700 0.166 0.000 1.066 202 E N -0.123 119.859 120.200 -0.364 0.000 2.085 202 E HA -0.158 4.192 4.350 0.000 0.000 0.194 202 E C -0.058 176.292 176.600 -0.417 0.000 0.994 202 E CA 1.528 57.375 56.400 -0.923 0.000 0.801 202 E CB -0.157 29.062 29.700 -0.801 0.000 0.743 202 E HN 0.482 nan 8.360 nan 0.000 0.453 203 W N 0.527 121.759 121.300 -0.114 0.000 2.606 203 W HA 0.413 5.073 4.660 0.000 0.000 0.332 203 W C -0.269 176.231 176.519 -0.032 0.000 1.052 203 W CA -0.725 56.593 57.345 -0.044 0.000 1.223 203 W CB 1.401 30.805 29.460 -0.094 0.000 1.383 203 W HN -0.215 nan 8.180 nan 0.000 0.524 204 V N -0.180 119.849 119.914 0.192 0.000 3.202 204 V HA 0.672 4.792 4.120 0.000 0.000 0.306 204 V C -0.846 175.261 176.094 0.022 0.000 1.283 204 V CA -1.829 60.517 62.300 0.076 0.000 1.065 204 V CB 2.130 33.956 31.823 0.005 0.000 1.079 204 V HN 0.580 nan 8.190 nan 0.000 0.448 205 R N 0.908 121.373 120.500 -0.058 0.000 2.778 205 R HA 0.806 5.146 4.340 0.000 0.000 0.277 205 R C -0.954 175.163 176.300 -0.304 0.000 0.977 205 R CA -0.677 55.355 56.100 -0.114 0.000 0.950 205 R CB 2.169 32.422 30.300 -0.078 0.000 1.165 205 R HN 0.959 nan 8.270 nan 0.000 0.474 206 I N -1.737 118.626 120.570 -0.345 0.000 2.693 206 I HA 0.913 5.083 4.170 0.000 0.000 0.303 206 I C -0.074 175.692 176.117 -0.585 0.000 1.025 206 I CA -0.598 60.319 61.300 -0.639 0.000 1.086 206 I CB 2.426 40.071 38.000 -0.592 0.000 1.268 206 I HN 0.694 nan 8.210 nan 0.000 0.440 207 G N 3.256 111.342 108.800 -1.190 0.000 2.428 207 G HA2 0.547 4.507 3.960 0.000 0.000 0.305 207 G HA3 0.547 4.507 3.960 0.000 0.000 0.305 207 G C -1.997 172.174 174.900 -1.215 0.000 1.260 207 G CA -0.734 43.789 45.100 -0.962 0.000 0.853 207 G HN 0.548 nan 8.290 nan 0.000 0.480 208 F N -0.111 119.653 119.950 -0.309 0.000 2.579 208 F HA 0.848 5.375 4.527 0.000 0.000 0.324 208 F C 0.496 176.389 175.800 0.156 0.000 1.058 208 F CA -0.791 57.148 58.000 -0.101 0.000 0.944 208 F CB 2.697 41.515 39.000 -0.302 0.000 1.245 208 F HN 0.500 nan 8.300 nan 0.000 0.477 209 S N 0.923 116.790 115.700 0.278 0.000 2.546 209 S HA 0.884 5.354 4.470 0.000 0.000 0.272 209 S C -1.551 173.034 174.600 -0.026 0.000 1.140 209 S CA -0.324 57.920 58.200 0.072 0.000 0.920 209 S CB 1.229 64.343 63.200 -0.144 0.000 1.083 209 S HN 1.036 nan 8.310 nan 0.000 0.476 210 A N 2.432 125.210 122.820 -0.070 0.000 2.539 210 A HA 0.986 5.306 4.320 0.000 0.000 0.296 210 A C -0.882 176.648 177.584 -0.090 0.000 1.073 210 A CA -0.306 51.606 52.037 -0.208 0.000 0.700 210 A CB 1.568 20.375 19.000 -0.322 0.000 1.296 210 A HN 1.606 nan 8.150 nan 0.000 0.405 211 A N 0.716 123.484 122.820 -0.088 0.000 2.455 211 A HA 0.849 5.169 4.320 0.000 0.000 0.300 211 A C 0.065 177.737 177.584 0.147 0.000 1.040 211 A CA 0.122 52.194 52.037 0.058 0.000 0.697 211 A CB 0.964 20.003 19.000 0.065 0.000 1.265 211 A HN 1.877 nan 8.150 nan 0.000 0.407 212 T N -0.188 114.460 114.554 0.156 0.000 2.824 212 T HA 0.645 4.995 4.350 0.000 0.000 0.277 212 T C 0.881 175.620 174.700 0.065 0.000 0.975 212 T CA 0.055 62.240 62.100 0.142 0.000 0.966 212 T CB 0.857 69.790 68.868 0.110 0.000 1.054 212 T HN 1.577 nan 8.240 nan 0.000 0.533 213 G N -0.114 108.694 108.800 0.013 0.000 2.562 213 G HA2 0.253 4.213 3.960 0.000 0.000 0.233 213 G HA3 0.253 4.213 3.960 0.000 0.000 0.233 213 G C 0.704 175.577 174.900 -0.045 0.000 1.266 213 G CA -0.456 44.599 45.100 -0.075 0.000 0.852 213 G HN 0.728 nan 8.290 nan 0.000 0.581 214 L N 0.467 121.625 121.223 -0.109 0.000 2.017 214 L HA 0.008 4.348 4.340 0.000 0.000 0.208 214 L C 2.034 178.899 176.870 -0.008 0.000 1.073 214 L CA 2.703 57.518 54.840 -0.041 0.000 0.745 214 L CB -0.214 41.776 42.059 -0.114 0.000 0.894 214 L HN 0.736 nan 8.230 nan 0.000 0.432 215 D N -1.561 118.809 120.400 -0.050 0.000 2.527 215 D HA 0.137 4.777 4.640 0.000 0.000 0.224 215 D C 0.358 176.643 176.300 -0.025 0.000 1.217 215 D CA 0.031 54.016 54.000 -0.024 0.000 0.819 215 D CB -0.214 40.570 40.800 -0.026 0.000 1.061 215 D HN 0.464 nan 8.370 nan 0.000 0.515 216 I N -4.427 116.120 120.570 -0.039 0.000 2.865 216 I HA 0.484 4.655 4.170 0.000 0.000 0.302 216 I C -2.360 173.748 176.117 -0.016 0.000 1.140 216 I CA -2.702 58.582 61.300 -0.027 0.000 1.021 216 I CB 2.642 40.620 38.000 -0.036 0.000 1.233 216 I HN -0.479 nan 8.210 nan 0.000 0.427 217 P HA -0.055 nan 4.420 nan 0.000 0.215 217 P C 1.039 178.339 177.300 -0.000 0.000 1.157 217 P CA 2.481 65.584 63.100 0.005 0.000 0.874 217 P CB -0.034 31.668 31.700 0.002 0.000 0.790 218 G N -0.107 108.681 108.800 -0.019 0.000 2.561 218 G HA2 -0.216 3.744 3.960 0.000 0.000 0.289 218 G HA3 -0.216 3.744 3.960 0.000 0.000 0.289 218 G C -0.422 174.449 174.900 -0.048 0.000 1.169 218 G CA 0.505 45.594 45.100 -0.019 0.000 0.980 218 G HN 0.565 nan 8.290 nan 0.000 0.550 219 E N 0.251 120.423 120.200 -0.047 0.000 2.383 219 E HA 0.619 4.969 4.350 0.000 0.000 0.275 219 E C -0.099 176.395 176.600 -0.178 0.000 0.918 219 E CA -0.073 56.264 56.400 -0.105 0.000 0.764 219 E CB 1.334 30.973 29.700 -0.100 0.000 1.252 219 E HN 1.426 nan 8.360 nan 0.000 0.449 220 S N 0.977 116.623 115.700 -0.091 0.000 2.652 220 S HA 0.577 5.047 4.470 0.000 0.000 0.270 220 S C -0.660 173.802 174.600 -0.231 0.000 1.243 220 S CA -0.539 57.638 58.200 -0.037 0.000 0.999 220 S CB 0.375 63.657 63.200 0.136 0.000 0.973 220 S HN 0.589 nan 8.310 nan 0.000 0.544 221 H N -0.198 118.999 119.070 0.212 0.000 2.689 221 H HA 0.599 5.155 4.556 0.000 0.000 0.346 221 H C -1.483 173.931 175.328 0.143 0.000 1.037 221 H CA -0.671 55.518 56.048 0.235 0.000 1.234 221 H CB 1.311 31.171 29.762 0.163 0.000 1.572 221 H HN 0.550 nan 8.280 nan 0.000 0.524 222 D N 2.468 123.029 120.400 0.269 0.000 2.649 222 D HA 0.294 4.934 4.640 0.000 0.000 0.249 222 D C -0.465 175.919 176.300 0.140 0.000 1.112 222 D CA -0.581 53.503 54.000 0.140 0.000 0.850 222 D CB 2.713 43.586 40.800 0.121 0.000 1.399 222 D HN 0.172 nan 8.370 nan 0.000 0.503 223 V N 2.972 122.872 119.914 -0.023 0.000 2.394 223 V HA 0.233 4.353 4.120 0.000 0.000 0.282 223 V C 1.352 177.586 176.094 0.235 0.000 1.031 223 V CA -0.441 61.850 62.300 -0.014 0.000 0.881 223 V CB 1.504 33.018 31.823 -0.515 0.000 0.982 223 V HN 0.483 nan 8.190 nan 0.000 0.451 224 L N 3.162 124.591 121.223 0.343 0.000 2.408 224 L HA 0.238 4.578 4.340 0.000 0.000 0.215 224 L C 0.900 178.045 176.870 0.458 0.000 1.081 224 L CA 0.495 55.568 54.840 0.388 0.000 0.840 224 L CB 0.235 42.432 42.059 0.230 0.000 1.002 224 L HN 0.809 nan 8.230 nan 0.000 0.468 225 S N -2.430 113.534 115.700 0.440 0.000 2.625 225 S HA 0.599 5.069 4.470 0.000 0.000 0.271 225 S C -2.045 172.854 174.600 0.499 0.000 1.161 225 S CA -0.702 57.699 58.200 0.334 0.000 0.820 225 S CB 2.588 65.924 63.200 0.228 0.000 1.137 225 S HN 0.135 nan 8.310 nan 0.000 0.470 226 W N 0.927 122.311 121.300 0.141 0.000 3.573 226 W HA 0.730 5.391 4.660 0.000 0.000 0.306 226 W C -1.514 174.935 176.519 -0.116 0.000 1.227 226 W CA -0.492 56.943 57.345 0.151 0.000 1.212 226 W CB 1.705 31.307 29.460 0.236 0.000 1.331 226 W HN 0.966 nan 8.180 nan 0.000 0.524 227 S N 5.183 120.926 115.700 0.072 0.000 2.548 227 S HA 0.841 5.311 4.470 0.000 0.000 0.276 227 S C -2.048 172.366 174.600 -0.311 0.000 1.129 227 S CA -0.337 57.623 58.200 -0.401 0.000 0.931 227 S CB 0.776 63.773 63.200 -0.337 0.000 1.068 227 S HN 0.403 nan 8.310 nan 0.000 0.480 228 F N 2.913 122.270 119.950 -0.988 0.000 2.615 228 F HA 0.763 5.290 4.527 0.000 0.000 0.312 228 F C -1.180 174.410 175.800 -0.351 0.000 1.119 228 F CA -0.138 57.466 58.000 -0.661 0.000 0.979 228 F CB 1.650 39.929 39.000 -1.202 0.000 1.266 228 F HN 0.783 nan 8.300 nan 0.000 0.444 229 A N 3.457 125.603 122.820 -1.124 0.000 2.455 229 A HA 0.765 5.085 4.320 0.000 0.000 0.300 229 A C -1.484 175.550 177.584 -0.917 0.000 1.040 229 A CA -0.492 51.108 52.037 -0.727 0.000 0.697 229 A CB 1.810 20.660 19.000 -0.249 0.000 1.265 229 A HN 0.841 nan 8.150 nan 0.000 0.407 230 S N 1.365 116.789 115.700 -0.459 0.000 2.541 230 S HA 0.669 5.139 4.470 0.000 0.000 0.280 230 S C -1.564 172.998 174.600 -0.063 0.000 1.112 230 S CA -0.640 57.445 58.200 -0.192 0.000 0.925 230 S CB 1.275 64.498 63.200 0.038 0.000 1.067 230 S HN 0.802 nan 8.310 nan 0.000 0.479 231 N N 3.811 122.493 118.700 -0.031 0.000 2.540 231 N HA 0.319 5.059 4.740 0.000 0.000 0.275 231 N C -1.846 173.644 175.510 -0.033 0.000 1.053 231 N CA -0.418 52.608 53.050 -0.040 0.000 0.876 231 N CB 1.373 39.823 38.487 -0.062 0.000 1.284 231 N HN 0.590 nan 8.380 nan 0.000 0.518 232 L N 5.813 127.001 121.223 -0.058 0.000 2.264 232 L HA 0.643 4.983 4.340 0.000 0.000 0.287 232 L C -2.477 174.313 176.870 -0.134 0.000 1.039 232 L CA -1.517 53.268 54.840 -0.092 0.000 0.829 232 L CB 1.069 43.029 42.059 -0.164 0.000 1.211 232 L HN 0.392 nan 8.230 nan 0.000 0.427 233 P HA 0.125 nan 4.420 nan 0.000 0.272 233 P C -0.369 176.855 177.300 -0.127 0.000 1.230 233 P CA -0.133 62.877 63.100 -0.149 0.000 0.788 233 P CB 0.332 31.998 31.700 -0.058 0.000 0.949 243 D N 0.821 121.189 120.400 -0.054 0.000 2.357 243 D HA 0.664 5.304 4.640 0.000 0.000 0.265 243 D C 1.218 177.508 176.300 -0.017 0.000 1.334 243 D CA 0.898 54.879 54.000 -0.032 0.000 0.984 243 D CB 0.206 nan 40.800 nan 0.000 1.077 243 D HN 2.107 nan 8.370 nan 0.000 0.514 244 L N 0.904 122.109 121.223 -0.031 0.000 2.240 244 L HA 0.319 4.659 4.340 0.000 0.000 0.211 244 L C 3.126 180.033 176.870 0.061 0.000 1.106 244 L CA 2.316 57.154 54.840 -0.003 0.000 0.793 244 L CB -1.664 nan 42.059 nan 0.000 0.927 244 L HN 0.801 nan 8.230 nan 0.000 0.446 245 T N -2.613 111.956 114.554 0.025 0.000 2.849 245 T HA -0.163 4.187 4.350 0.000 0.000 0.270 245 T C 2.322 177.041 174.700 0.030 0.000 1.066 245 T CA 2.064 64.178 62.100 0.024 0.000 1.130 245 T CB -0.410 nan 68.868 nan 0.000 0.864 245 T HN 0.593 nan 8.240 nan 0.000 0.481 246 S N -1.070 114.654 115.700 0.039 0.000 2.470 246 S HA 0.151 4.621 4.470 0.000 0.000 0.225 246 S C 1.649 176.276 174.600 0.046 0.000 1.006 246 S CA 0.587 58.805 58.200 0.029 0.000 0.934 246 S CB -0.406 62.808 63.200 0.023 0.000 0.778 246 S HN 0.600 nan 8.310 nan 0.000 0.517 247 F N 2.057 121.964 119.950 -0.071 0.000 2.317 247 F HA 0.123 4.650 4.527 0.000 0.000 0.293 247 F C 1.952 177.708 175.800 -0.074 0.000 1.085 247 F CA 1.173 59.119 58.000 -0.090 0.000 1.390 247 F CB -0.170 38.759 39.000 -0.117 0.000 1.077 247 F HN 0.140 nan 8.300 nan 0.000 0.517 248 V N -1.268 118.716 119.914 0.116 0.000 2.719 248 V HA -0.012 4.109 4.120 0.000 0.000 0.252 248 V C 1.991 178.044 176.094 -0.068 0.000 1.065 248 V CA 1.709 64.024 62.300 0.025 0.000 1.086 248 V CB -1.228 30.637 31.823 0.070 0.000 0.700 248 V HN 0.268 nan 8.190 nan 0.000 0.467 249 L N -0.655 120.533 121.223 -0.058 0.000 2.556 249 L HA 0.494 4.834 4.340 0.000 0.000 0.226 249 L C 2.371 179.187 176.870 -0.089 0.000 1.089 249 L CA 1.672 56.476 54.840 -0.060 0.000 0.864 249 L CB -1.953 nan 42.059 nan 0.000 1.067 249 L HN 0.789 nan 8.230 nan 0.000 0.477 250 H N -0.691 118.305 119.070 -0.124 0.000 2.292 250 H HA 0.627 5.183 4.556 0.000 0.000 0.325 250 H C 1.637 176.822 175.328 -0.237 0.000 1.119 250 H CA 1.886 57.853 56.048 -0.136 0.000 1.617 250 H CB -0.605 nan 29.762 nan 0.000 1.502 250 H HN 0.763 nan 8.280 nan 0.000 0.615 251 E N 0.000 119.944 120.200 -0.426 0.000 2.725 251 E HA 0.000 4.350 4.350 0.000 0.000 0.291 251 E CA 0.000 56.015 56.400 -0.642 0.000 0.976 251 E CB 0.000 nan 29.700 nan 0.000 0.812 251 E HN 0.000 nan 8.360 nan 0.000 0.440