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 3kkk_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTTYTLVLLR HGESTWNKEN KFTGWTDVPL SEKGEEEAIA AGKYLKEKNF DATA SEQUENCE KFDVVYTSVL KRAICTAWNV LKTADLLHVP VVKTWRLNER HCGSLQGLNK DATA SEQUENCE SETAKKYGEE QVKIWRRSYD IPPPKLDKED NRWPGHNVVY KNVPKDALPF DATA SEQUENCE TECLKDTVER VLPFWFDHIA PDILANKKVM VAAHGNSLRG LVKHLDNLSE DATA SEQUENCE ADVLELNIPT GVPLVYELDE NLKPIKHYYL L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.256 176.300 -0.073 0.000 1.140 1 M CA 0.000 55.276 55.300 -0.041 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.030 0.000 1.302 2 T N 2.318 116.811 114.554 -0.103 0.000 2.761 2 T HA 0.472 4.821 4.350 -0.002 0.000 0.296 2 T C 0.014 174.544 174.700 -0.283 0.000 0.934 2 T CA 0.221 62.198 62.100 -0.205 0.000 1.091 2 T CB 0.678 69.410 68.868 -0.226 0.000 0.896 2 T HN 0.554 nan 8.240 nan 0.000 0.515 3 T N 3.311 117.671 114.554 -0.324 0.000 2.887 3 T HA 0.603 4.951 4.350 -0.002 0.000 0.288 3 T C -1.289 173.192 174.700 -0.366 0.000 1.021 3 T CA -0.504 61.446 62.100 -0.249 0.000 1.000 3 T CB 0.821 69.646 68.868 -0.071 0.000 1.034 3 T HN 0.392 nan 8.240 nan 0.000 0.467 4 Y N 0.387 120.746 120.300 0.098 0.000 2.499 4 Y HA 0.537 5.086 4.550 -0.002 0.000 0.347 4 Y C 0.508 176.497 175.900 0.148 0.000 0.987 4 Y CA -1.007 57.160 58.100 0.111 0.000 1.044 4 Y CB 1.922 40.449 38.460 0.113 0.000 1.245 4 Y HN 0.460 nan 8.280 nan 0.000 0.461 5 T N 4.375 119.127 114.554 0.330 0.000 2.770 5 T HA 0.527 4.876 4.350 -0.002 0.000 0.283 5 T C -1.293 173.601 174.700 0.322 0.000 0.988 5 T CA -0.458 61.825 62.100 0.305 0.000 0.957 5 T CB 0.661 69.698 68.868 0.281 0.000 0.930 5 T HN 0.405 nan 8.240 nan 0.000 0.443 6 L N 4.857 126.269 121.223 0.314 0.000 2.346 6 L HA 0.802 5.141 4.340 -0.002 0.000 0.276 6 L C -1.219 175.804 176.870 0.255 0.000 1.006 6 L CA -0.635 54.376 54.840 0.285 0.000 0.817 6 L CB 1.703 43.917 42.059 0.259 0.000 1.272 6 L HN 0.419 nan 8.230 nan 0.000 0.421 7 V N 6.129 126.180 119.914 0.228 0.000 2.409 7 V HA 0.498 4.617 4.120 -0.002 0.000 0.291 7 V C -0.112 176.000 176.094 0.030 0.000 1.020 7 V CA -0.518 61.857 62.300 0.124 0.000 0.848 7 V CB 1.462 33.402 31.823 0.196 0.000 0.990 7 V HN 0.653 nan 8.190 nan 0.000 0.430 8 L N 5.447 126.677 121.223 0.012 0.000 2.331 8 L HA 0.750 5.089 4.340 -0.002 0.000 0.275 8 L C -0.864 175.991 176.870 -0.025 0.000 1.022 8 L CA -0.816 54.016 54.840 -0.013 0.000 0.812 8 L CB 1.891 43.943 42.059 -0.010 0.000 1.257 8 L HN 0.467 nan 8.230 nan 0.000 0.435 9 L N 2.841 124.040 121.223 -0.039 0.000 2.562 9 L HA 0.445 4.784 4.340 -0.002 0.000 0.266 9 L C -0.762 176.075 176.870 -0.054 0.000 0.949 9 L CA -0.228 54.590 54.840 -0.036 0.000 0.879 9 L CB 1.844 43.870 42.059 -0.056 0.000 1.278 9 L HN 0.571 nan 8.230 nan 0.000 0.404 10 R N 2.528 122.997 120.500 -0.052 0.000 2.297 10 R HA 0.420 4.759 4.340 -0.002 0.000 0.308 10 R C -0.601 175.619 176.300 -0.133 0.000 1.029 10 R CA -0.538 55.492 56.100 -0.117 0.000 0.929 10 R CB 0.571 30.802 30.300 -0.116 0.000 1.046 10 R HN 0.892 nan 8.270 nan 0.000 0.461 11 H N 1.498 120.498 119.070 -0.117 0.000 2.757 11 H HA 0.315 4.870 4.556 -0.002 0.000 0.370 11 H C 0.497 175.794 175.328 -0.051 0.000 1.172 11 H CA -0.038 55.947 56.048 -0.105 0.000 1.426 11 H CB 0.542 30.209 29.762 -0.160 0.000 1.438 11 H HN 0.700 nan 8.280 nan 0.000 0.612 12 G N 0.295 109.176 108.800 0.134 0.000 2.508 12 G HA2 0.103 4.062 3.960 -0.002 0.000 0.278 12 G HA3 0.103 4.062 3.960 -0.002 0.000 0.278 12 G C -0.577 174.433 174.900 0.184 0.000 1.389 12 G CA -0.731 44.419 45.100 0.085 0.000 1.050 12 G HN 0.891 nan 8.290 nan 0.000 0.522 13 E N -0.391 119.868 120.200 0.099 0.000 2.465 13 E HA 0.219 4.568 4.350 -0.002 0.000 0.260 13 E C 0.719 177.386 176.600 0.112 0.000 0.980 13 E CA -0.100 56.361 56.400 0.101 0.000 0.927 13 E CB 0.353 30.087 29.700 0.058 0.000 0.934 13 E HN 0.456 nan 8.360 nan 0.000 0.459 14 S N 2.143 117.920 115.700 0.128 0.000 2.713 14 S HA 0.138 4.607 4.470 -0.002 0.000 0.277 14 S C 1.267 175.922 174.600 0.093 0.000 1.168 14 S CA -0.018 58.225 58.200 0.071 0.000 0.994 14 S CB 1.380 64.612 63.200 0.053 0.000 1.054 14 S HN 0.659 nan 8.310 nan 0.000 0.555 15 T N -2.616 111.987 114.554 0.082 0.000 2.915 15 T HA -0.055 4.294 4.350 -0.002 0.000 0.269 15 T C 0.973 175.859 174.700 0.310 0.000 1.071 15 T CA 0.662 62.854 62.100 0.154 0.000 1.132 15 T CB -0.495 68.455 68.868 0.137 0.000 0.878 15 T HN 0.667 nan 8.240 nan 0.000 0.479 16 W N 2.350 123.655 121.300 0.008 0.000 2.863 16 W HA 0.394 5.053 4.660 -0.001 0.000 0.258 16 W C 1.828 178.341 176.519 -0.010 0.000 1.298 16 W CA -1.196 56.151 57.345 0.003 0.000 1.451 16 W CB -0.958 28.510 29.460 0.012 0.000 1.107 16 W HN 0.428 nan 8.180 nan 0.000 0.641 17 N N 0.284 119.110 118.700 0.210 0.000 2.223 17 N HA -0.174 4.565 4.740 -0.002 0.000 0.185 17 N C 1.532 177.071 175.510 0.049 0.000 1.016 17 N CA 1.307 54.419 53.050 0.103 0.000 0.863 17 N CB -0.079 38.465 38.487 0.094 0.000 0.983 17 N HN 0.121 nan 8.380 nan 0.000 0.429 18 K N 1.261 121.698 120.400 0.061 0.000 2.025 18 K HA -0.088 4.231 4.320 -0.002 0.000 0.207 18 K C 1.402 177.998 176.600 -0.008 0.000 1.049 18 K CA 1.046 57.349 56.287 0.027 0.000 0.933 18 K CB 0.010 32.533 32.500 0.039 0.000 0.714 18 K HN 0.274 nan 8.250 nan 0.000 0.438 19 E N 0.815 121.003 120.200 -0.019 0.000 2.511 19 E HA -0.078 4.271 4.350 -0.002 0.000 0.196 19 E C -0.129 176.393 176.600 -0.132 0.000 1.066 19 E CA -0.087 56.257 56.400 -0.092 0.000 0.871 19 E CB -0.160 29.436 29.700 -0.173 0.000 0.863 19 E HN 0.212 nan 8.360 nan 0.000 0.520 20 N N 1.691 120.326 118.700 -0.108 0.000 2.740 20 N HA -0.170 4.569 4.740 -0.002 0.000 0.248 20 N C -1.342 174.011 175.510 -0.262 0.000 1.062 20 N CA 0.854 53.805 53.050 -0.164 0.000 0.704 20 N CB -0.999 37.405 38.487 -0.139 0.000 0.968 20 N HN 0.171 nan 8.380 nan 0.000 0.547 21 K N 0.176 120.433 120.400 -0.239 0.000 2.182 21 K HA 0.327 4.646 4.320 -0.002 0.000 0.262 21 K C -0.075 176.466 176.600 -0.098 0.000 0.957 21 K CA -0.656 55.468 56.287 -0.271 0.000 0.842 21 K CB 0.679 32.814 32.500 -0.608 0.000 1.099 21 K HN 0.002 nan 8.250 nan 0.000 0.438 22 F N 1.415 121.411 119.950 0.076 0.000 2.543 22 F HA -0.004 4.522 4.527 -0.002 0.000 0.375 22 F C 1.585 177.563 175.800 0.296 0.000 1.075 22 F CA 0.408 58.501 58.000 0.155 0.000 1.225 22 F CB 0.717 39.785 39.000 0.112 0.000 1.099 22 F HN 0.629 nan 8.300 nan 0.000 0.561 23 T N 1.366 116.185 114.554 0.443 0.000 2.990 23 T HA 0.313 4.662 4.350 -0.002 0.000 0.237 23 T C 1.650 176.471 174.700 0.202 0.000 1.009 23 T CA 0.631 62.963 62.100 0.388 0.000 1.195 23 T CB -0.607 68.411 68.868 0.251 0.000 0.885 23 T HN 0.932 nan 8.240 nan 0.000 0.424 24 G N 0.978 109.872 108.800 0.156 0.000 2.596 24 G HA2 -0.280 3.678 3.960 -0.002 0.000 0.304 24 G HA3 -0.280 3.678 3.960 -0.002 0.000 0.304 24 G C 0.472 175.471 174.900 0.165 0.000 1.189 24 G CA 0.576 45.737 45.100 0.103 0.000 0.986 24 G HN 0.459 nan 8.290 nan 0.000 0.548 25 W N 2.713 123.881 121.300 -0.221 0.000 3.256 25 W HA 0.382 5.041 4.660 -0.001 0.000 0.269 25 W C 1.569 178.026 176.519 -0.105 0.000 1.310 25 W CA 0.653 57.922 57.345 -0.127 0.000 1.673 25 W CB -0.834 28.604 29.460 -0.037 0.000 1.115 25 W HN 0.461 nan 8.180 nan 0.000 0.686 26 T N 1.066 115.658 114.554 0.064 0.000 2.871 26 T HA -0.117 4.232 4.350 -0.002 0.000 0.296 26 T C 0.077 174.656 174.700 -0.202 0.000 0.998 26 T CA 0.156 62.205 62.100 -0.085 0.000 1.162 26 T CB 0.783 69.523 68.868 -0.214 0.000 0.947 26 T HN -0.136 nan 8.240 nan 0.000 0.536 27 D N 3.622 123.904 120.400 -0.197 0.000 2.845 27 D HA 0.206 4.845 4.640 -0.002 0.000 0.235 27 D C 0.390 176.507 176.300 -0.304 0.000 1.158 27 D CA -0.524 53.347 54.000 -0.214 0.000 0.990 27 D CB -0.506 40.203 40.800 -0.151 0.000 1.094 27 D HN 0.411 nan 8.370 nan 0.000 0.486 28 V N 0.386 120.045 119.914 -0.425 0.000 2.732 28 V HA 0.609 4.728 4.120 -0.002 0.000 0.297 28 V C -2.127 173.785 176.094 -0.303 0.000 1.060 28 V CA -1.581 60.429 62.300 -0.483 0.000 1.038 28 V CB 0.951 32.293 31.823 -0.802 0.000 1.003 28 V HN 0.154 nan 8.190 nan 0.000 0.481 29 P HA 0.336 nan 4.420 nan 0.000 0.276 29 P C -0.282 176.936 177.300 -0.136 0.000 1.252 29 P CA -0.644 62.353 63.100 -0.171 0.000 0.802 29 P CB 0.842 32.471 31.700 -0.118 0.000 1.035 30 L N 0.954 122.102 121.223 -0.126 0.000 2.485 30 L HA 0.048 4.387 4.340 -0.002 0.000 0.275 30 L C 1.574 178.428 176.870 -0.027 0.000 1.207 30 L CA 0.067 54.866 54.840 -0.068 0.000 0.855 30 L CB -0.011 42.012 42.059 -0.060 0.000 1.114 30 L HN 0.518 nan 8.230 nan 0.000 0.485 31 S N 1.357 117.061 115.700 0.007 0.000 2.608 31 S HA 0.071 4.540 4.470 -0.002 0.000 0.261 31 S C 0.886 175.496 174.600 0.017 0.000 1.314 31 S CA -0.581 57.631 58.200 0.020 0.000 0.992 31 S CB 0.846 64.068 63.200 0.037 0.000 0.935 31 S HN 0.692 nan 8.310 nan 0.000 0.564 32 E N 0.493 120.705 120.200 0.019 0.000 2.171 32 E HA -0.213 4.136 4.350 -0.002 0.000 0.197 32 E C 1.938 178.551 176.600 0.021 0.000 0.997 32 E CA 1.284 57.695 56.400 0.019 0.000 0.810 32 E CB -0.157 29.555 29.700 0.020 0.000 0.738 32 E HN 0.720 nan 8.360 nan 0.000 0.467 33 K N 0.373 120.787 120.400 0.023 0.000 2.057 33 K HA -0.120 4.199 4.320 -0.002 0.000 0.207 33 K C 2.190 178.805 176.600 0.025 0.000 1.049 33 K CA 1.336 57.636 56.287 0.023 0.000 0.931 33 K CB -0.202 32.311 32.500 0.022 0.000 0.714 33 K HN 0.150 nan 8.250 nan 0.000 0.440 34 G N 1.147 109.966 108.800 0.031 0.000 2.432 34 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.219 34 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.219 34 G C 1.204 176.121 174.900 0.028 0.000 1.135 34 G CA 0.488 45.612 45.100 0.039 0.000 0.767 34 G HN 0.328 nan 8.290 nan 0.000 0.550 35 E N 0.916 121.128 120.200 0.020 0.000 2.031 35 E HA -0.126 4.223 4.350 -0.002 0.000 0.193 35 E C 2.385 179.003 176.600 0.029 0.000 0.994 35 E CA 1.167 57.580 56.400 0.022 0.000 0.800 35 E CB -0.296 29.417 29.700 0.022 0.000 0.752 35 E HN 0.588 nan 8.360 nan 0.000 0.447 36 E N 0.836 121.053 120.200 0.028 0.000 2.153 36 E HA -0.164 4.185 4.350 -0.002 0.000 0.194 36 E C 2.067 178.685 176.600 0.029 0.000 0.988 36 E CA 0.734 57.152 56.400 0.030 0.000 0.811 36 E CB -0.042 29.674 29.700 0.026 0.000 0.746 36 E HN 0.319 nan 8.360 nan 0.000 0.466 37 E N 0.565 120.779 120.200 0.024 0.000 2.077 37 E HA -0.191 4.158 4.350 -0.002 0.000 0.193 37 E C 2.102 178.717 176.600 0.026 0.000 0.989 37 E CA 0.928 57.339 56.400 0.019 0.000 0.800 37 E CB -0.102 29.606 29.700 0.013 0.000 0.746 37 E HN 0.239 nan 8.360 nan 0.000 0.452 38 A N 1.058 123.896 122.820 0.030 0.000 1.933 38 A HA -0.165 4.154 4.320 -0.002 0.000 0.218 38 A C 2.139 179.754 177.584 0.050 0.000 1.175 38 A CA 0.986 53.044 52.037 0.035 0.000 0.628 38 A CB -0.519 18.499 19.000 0.030 0.000 0.814 38 A HN 0.142 nan 8.150 nan 0.000 0.444 39 I N -0.310 120.291 120.570 0.052 0.000 2.179 39 I HA -0.283 3.886 4.170 -0.002 0.000 0.242 39 I C 2.987 179.147 176.117 0.071 0.000 1.088 39 I CA 1.112 62.449 61.300 0.061 0.000 1.357 39 I CB -0.390 37.643 38.000 0.054 0.000 1.051 39 I HN 0.362 nan 8.210 nan 0.000 0.409 40 A N 0.743 123.601 122.820 0.062 0.000 1.933 40 A HA -0.167 4.152 4.320 -0.002 0.000 0.218 40 A C 2.534 180.177 177.584 0.099 0.000 1.175 40 A CA 1.851 53.932 52.037 0.073 0.000 0.628 40 A CB -0.765 18.260 19.000 0.042 0.000 0.814 40 A HN 0.449 nan 8.150 nan 0.000 0.444 41 A N -0.409 122.457 122.820 0.077 0.000 1.877 41 A HA 0.118 4.436 4.320 -0.002 0.000 0.216 41 A C 2.446 180.111 177.584 0.135 0.000 1.186 41 A CA 1.964 54.055 52.037 0.091 0.000 0.620 41 A CB -1.454 17.577 19.000 0.052 0.000 0.822 41 A HN 0.735 nan 8.150 nan 0.000 0.443 42 G N -0.414 108.456 108.800 0.117 0.000 2.446 42 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.217 42 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.217 42 G C 1.659 176.644 174.900 0.141 0.000 1.168 42 G CA 1.314 46.493 45.100 0.132 0.000 0.771 42 G HN 0.591 nan 8.290 nan 0.000 0.551 43 K N -0.938 119.543 120.400 0.135 0.000 2.032 43 K HA -0.163 4.156 4.320 -0.002 0.000 0.209 43 K C 2.195 178.890 176.600 0.158 0.000 1.048 43 K CA 1.300 57.665 56.287 0.131 0.000 0.927 43 K CB -0.358 32.217 32.500 0.125 0.000 0.712 43 K HN 0.352 nan 8.250 nan 0.000 0.441 44 Y N 1.097 121.440 120.300 0.072 0.000 2.200 44 Y HA -0.117 4.432 4.550 -0.002 0.000 0.290 44 Y C 1.798 177.764 175.900 0.111 0.000 1.137 44 Y CA 1.315 59.464 58.100 0.082 0.000 1.163 44 Y CB 0.010 38.511 38.460 0.067 0.000 0.988 44 Y HN 0.015 nan 8.280 nan 0.000 0.518 45 L N 0.037 121.383 121.223 0.205 0.000 2.083 45 L HA -0.265 4.074 4.340 -0.002 0.000 0.209 45 L C 2.536 179.523 176.870 0.194 0.000 1.083 45 L CA 1.847 56.793 54.840 0.177 0.000 0.752 45 L CB -0.500 41.668 42.059 0.181 0.000 0.899 45 L HN 0.127 nan 8.230 nan 0.000 0.433 46 K N 0.320 120.797 120.400 0.128 0.000 2.057 46 K HA -0.201 4.118 4.320 -0.002 0.000 0.207 46 K C 1.941 178.563 176.600 0.036 0.000 1.049 46 K CA 1.443 57.780 56.287 0.083 0.000 0.931 46 K CB 0.041 32.584 32.500 0.071 0.000 0.714 46 K HN 0.315 nan 8.250 nan 0.000 0.440 47 E N 0.161 120.354 120.200 -0.012 0.000 2.077 47 E HA -0.139 4.210 4.350 -0.002 0.000 0.193 47 E C 1.496 178.042 176.600 -0.090 0.000 0.989 47 E CA 0.929 57.279 56.400 -0.084 0.000 0.800 47 E CB 0.176 29.765 29.700 -0.186 0.000 0.746 47 E HN 0.119 nan 8.360 nan 0.000 0.452 48 K N 0.607 120.970 120.400 -0.062 0.000 2.487 48 K HA 0.002 4.321 4.320 -0.002 0.000 0.192 48 K C 0.251 176.867 176.600 0.026 0.000 1.027 48 K CA 0.084 56.394 56.287 0.038 0.000 1.054 48 K CB -0.022 32.625 32.500 0.245 0.000 0.824 48 K HN 0.048 nan 8.250 nan 0.000 0.510 49 N N -0.053 118.661 118.700 0.024 0.000 2.815 49 N HA -0.176 4.563 4.740 -0.002 0.000 0.249 49 N C -1.131 174.288 175.510 -0.151 0.000 1.114 49 N CA 0.272 53.284 53.050 -0.063 0.000 0.717 49 N CB -1.868 36.551 38.487 -0.112 0.000 1.074 49 N HN 0.074 nan 8.380 nan 0.000 0.555 50 F N 0.791 120.666 119.950 -0.125 0.000 2.399 50 F HA 0.388 4.914 4.527 -0.002 0.000 0.342 50 F C 1.222 176.764 175.800 -0.430 0.000 1.106 50 F CA 0.206 58.047 58.000 -0.265 0.000 1.196 50 F CB 0.804 39.656 39.000 -0.247 0.000 1.163 50 F HN -0.231 nan 8.300 nan 0.000 0.547 51 K N 3.365 123.509 120.400 -0.428 0.000 2.385 51 K HA 0.587 4.906 4.320 -0.002 0.000 0.248 51 K C -1.505 174.688 176.600 -0.678 0.000 0.955 51 K CA -0.827 55.206 56.287 -0.423 0.000 0.816 51 K CB 2.478 34.883 32.500 -0.159 0.000 1.250 51 K HN 0.331 nan 8.250 nan 0.000 0.434 52 F N 0.179 120.177 119.950 0.081 0.000 2.565 52 F HA 0.313 4.839 4.527 -0.002 0.000 0.313 52 F C 1.086 176.895 175.800 0.015 0.000 1.091 52 F CA -0.810 57.222 58.000 0.055 0.000 0.915 52 F CB 1.719 40.741 39.000 0.036 0.000 1.208 52 F HN 0.445 nan 8.300 nan 0.000 0.453 53 D N 0.548 121.072 120.400 0.207 0.000 2.338 53 D HA 0.108 4.747 4.640 -0.002 0.000 0.208 53 D C -0.304 176.020 176.300 0.039 0.000 0.997 53 D CA 1.005 55.068 54.000 0.104 0.000 0.880 53 D CB 1.647 42.500 40.800 0.088 0.000 0.980 53 D HN 0.197 nan 8.370 nan 0.000 0.509 54 V N 0.806 120.738 119.914 0.030 0.000 2.969 54 V HA 0.326 4.445 4.120 -0.002 0.000 0.304 54 V C -1.682 174.304 176.094 -0.181 0.000 1.192 54 V CA -0.661 61.561 62.300 -0.131 0.000 0.962 54 V CB 2.582 34.265 31.823 -0.233 0.000 1.045 54 V HN -0.249 nan 8.190 nan 0.000 0.428 55 V N 6.717 126.465 119.914 -0.276 0.000 2.448 55 V HA 0.561 4.680 4.120 -0.002 0.000 0.295 55 V C -1.147 174.755 176.094 -0.321 0.000 1.025 55 V CA -0.591 61.557 62.300 -0.253 0.000 0.859 55 V CB 1.642 33.356 31.823 -0.181 0.000 0.988 55 V HN 0.814 nan 8.190 nan 0.000 0.431 56 Y N 2.499 122.780 120.300 -0.032 0.000 2.360 56 Y HA 0.721 5.270 4.550 -0.001 0.000 0.337 56 Y C 0.605 176.470 175.900 -0.058 0.000 1.039 56 Y CA -0.129 57.978 58.100 0.011 0.000 1.109 56 Y CB 2.220 40.759 38.460 0.132 0.000 1.201 56 Y HN 0.670 nan 8.280 nan 0.000 0.458 57 T N 0.343 114.932 114.554 0.058 0.000 2.681 57 T HA 0.508 4.857 4.350 -0.002 0.000 0.296 57 T C -0.364 174.262 174.700 -0.123 0.000 1.157 57 T CA -0.485 61.577 62.100 -0.063 0.000 1.025 57 T CB 0.613 69.413 68.868 -0.113 0.000 1.441 57 T HN 0.684 nan 8.240 nan 0.000 0.504 58 S N -0.007 115.611 115.700 -0.137 0.000 2.607 58 S HA 0.400 4.869 4.470 -0.002 0.000 0.272 58 S C 1.252 175.760 174.600 -0.153 0.000 1.166 58 S CA 0.222 58.342 58.200 -0.133 0.000 1.021 58 S CB 0.342 63.554 63.200 0.020 0.000 1.113 58 S HN 1.237 nan 8.310 nan 0.000 0.531 59 V N -1.710 118.107 119.914 -0.161 0.000 3.444 59 V HA 0.466 4.585 4.120 -0.002 0.000 0.308 59 V C -0.141 175.828 176.094 -0.209 0.000 1.371 59 V CA -0.321 61.867 62.300 -0.186 0.000 1.141 59 V CB -1.281 30.424 31.823 -0.196 0.000 1.037 59 V HN 0.579 nan 8.190 nan 0.000 0.433 60 L N 1.740 122.859 121.223 -0.173 0.000 2.289 60 L HA 0.463 4.802 4.340 -0.002 0.000 0.285 60 L C 1.658 178.393 176.870 -0.224 0.000 1.049 60 L CA -0.578 54.158 54.840 -0.173 0.000 0.804 60 L CB 1.775 43.771 42.059 -0.104 0.000 1.195 60 L HN 0.255 nan 8.230 nan 0.000 0.428 61 K N 3.587 123.833 120.400 -0.258 0.000 2.097 61 K HA -0.188 4.131 4.320 -0.002 0.000 0.206 61 K C 1.768 178.164 176.600 -0.340 0.000 1.049 61 K CA 1.492 57.587 56.287 -0.321 0.000 0.933 61 K CB -0.174 32.158 32.500 -0.280 0.000 0.717 61 K HN 0.655 nan 8.250 nan 0.000 0.442 62 R N 0.870 121.172 120.500 -0.329 0.000 2.120 62 R HA -0.041 4.298 4.340 -0.002 0.000 0.234 62 R C 2.212 178.248 176.300 -0.441 0.000 1.123 62 R CA 1.313 57.166 56.100 -0.411 0.000 0.975 62 R CB -0.526 29.427 30.300 -0.577 0.000 0.866 62 R HN 0.273 nan 8.270 nan 0.000 0.446 63 A N 1.789 124.356 122.820 -0.421 0.000 1.874 63 A HA 0.059 4.378 4.320 -0.002 0.000 0.214 63 A C 2.260 179.657 177.584 -0.311 0.000 1.189 63 A CA 0.808 52.626 52.037 -0.366 0.000 0.615 63 A CB -0.315 18.412 19.000 -0.454 0.000 0.830 63 A HN 0.243 nan 8.150 nan 0.000 0.443 64 I N -0.656 119.689 120.570 -0.374 0.000 2.163 64 I HA -0.321 3.848 4.170 -0.002 0.000 0.243 64 I C 2.615 178.325 176.117 -0.679 0.000 1.085 64 I CA 1.320 62.305 61.300 -0.525 0.000 1.347 64 I CB -0.423 37.188 38.000 -0.649 0.000 1.044 64 I HN 0.495 nan 8.210 nan 0.000 0.408 65 C N 0.558 119.519 119.300 -0.566 0.000 2.419 65 C HA -0.139 4.320 4.460 -0.002 0.000 0.281 65 C C 3.010 177.922 174.990 -0.131 0.000 1.336 65 C CA 1.708 60.504 59.018 -0.370 0.000 1.770 65 C CB -1.178 26.405 27.740 -0.261 0.000 1.929 65 C HN 0.508 nan 8.230 nan 0.000 0.509 66 T N 0.527 114.994 114.554 -0.145 0.000 2.770 66 T HA -0.031 4.318 4.350 -0.002 0.000 0.263 66 T C 2.165 176.852 174.700 -0.021 0.000 1.039 66 T CA 1.556 63.622 62.100 -0.057 0.000 1.142 66 T CB -0.516 68.318 68.868 -0.056 0.000 0.868 66 T HN 0.653 nan 8.240 nan 0.000 0.435 67 A N 1.113 123.898 122.820 -0.058 0.000 1.892 67 A HA -0.156 4.163 4.320 -0.002 0.000 0.218 67 A C 2.082 179.765 177.584 0.165 0.000 1.188 67 A CA 1.679 53.720 52.037 0.006 0.000 0.631 67 A CB -1.125 17.862 19.000 -0.022 0.000 0.822 67 A HN 0.570 nan 8.150 nan 0.000 0.447 68 W N 0.392 121.655 121.300 -0.062 0.000 2.333 68 W HA -0.132 4.527 4.660 -0.001 0.000 0.316 68 W C 2.268 178.771 176.519 -0.026 0.000 1.215 68 W CA 1.082 58.400 57.345 -0.045 0.000 1.278 68 W CB -1.254 28.180 29.460 -0.045 0.000 1.154 68 W HN 0.371 nan 8.180 nan 0.000 0.486 69 N N 0.022 118.855 118.700 0.221 0.000 2.205 69 N HA -0.135 4.603 4.740 -0.002 0.000 0.186 69 N C 1.709 177.279 175.510 0.099 0.000 1.015 69 N CA 1.645 54.772 53.050 0.129 0.000 0.862 69 N CB -0.551 37.992 38.487 0.092 0.000 0.986 69 N HN -0.008 nan 8.380 nan 0.000 0.429 70 V N 1.693 121.663 119.914 0.094 0.000 2.283 70 V HA -0.140 3.979 4.120 -0.002 0.000 0.243 70 V C 2.481 178.637 176.094 0.105 0.000 1.039 70 V CA 1.042 63.396 62.300 0.091 0.000 1.016 70 V CB -0.451 31.410 31.823 0.063 0.000 0.650 70 V HN 0.220 nan 8.190 nan 0.000 0.449 71 L N -0.101 121.178 121.223 0.094 0.000 2.042 71 L HA -0.261 4.078 4.340 -0.002 0.000 0.210 71 L C 2.579 179.482 176.870 0.055 0.000 1.076 71 L CA 2.146 57.031 54.840 0.074 0.000 0.749 71 L CB -0.625 41.453 42.059 0.032 0.000 0.893 71 L HN 0.344 nan 8.230 nan 0.000 0.432 72 K N -0.253 120.176 120.400 0.047 0.000 2.025 72 K HA -0.146 4.173 4.320 -0.002 0.000 0.207 72 K C 1.977 178.605 176.600 0.046 0.000 1.049 72 K CA 1.883 58.188 56.287 0.029 0.000 0.933 72 K CB -0.024 32.490 32.500 0.023 0.000 0.714 72 K HN 0.177 nan 8.250 nan 0.000 0.438 73 T N 0.285 114.876 114.554 0.063 0.000 2.867 73 T HA -0.041 4.308 4.350 -0.002 0.000 0.268 73 T C 1.679 176.423 174.700 0.073 0.000 1.057 73 T CA 1.130 63.269 62.100 0.066 0.000 1.136 73 T CB -0.129 68.784 68.868 0.074 0.000 0.874 73 T HN 0.352 nan 8.240 nan 0.000 0.466 74 A N 0.891 123.764 122.820 0.089 0.000 2.238 74 A HA 0.217 4.536 4.320 -0.002 0.000 0.208 74 A C 0.881 178.514 177.584 0.082 0.000 1.177 74 A CA 0.464 52.560 52.037 0.099 0.000 0.804 74 A CB -0.355 18.732 19.000 0.145 0.000 0.823 74 A HN 0.385 nan 8.150 nan 0.000 0.482 75 D N -1.771 118.670 120.400 0.068 0.000 2.746 75 D HA -0.141 4.498 4.640 -0.002 0.000 0.236 75 D C -0.148 176.208 176.300 0.094 0.000 1.129 75 D CA 0.756 54.796 54.000 0.066 0.000 0.691 75 D CB -1.595 39.240 40.800 0.057 0.000 1.077 75 D HN 0.443 nan 8.370 nan 0.000 0.432 76 L N 0.366 121.631 121.223 0.070 0.000 3.255 76 L HA 0.267 4.606 4.340 -0.002 0.000 0.293 76 L C 1.865 178.674 176.870 -0.102 0.000 1.302 76 L CA -0.499 54.350 54.840 0.015 0.000 0.977 76 L CB 0.223 42.297 42.059 0.025 0.000 1.390 76 L HN 0.093 nan 8.230 nan 0.000 0.588 77 L N 0.292 121.507 121.223 -0.014 0.000 2.265 77 L HA -0.197 4.142 4.340 -0.002 0.000 0.215 77 L C 2.739 179.562 176.870 -0.077 0.000 1.117 77 L CA 1.091 55.893 54.840 -0.064 0.000 0.782 77 L CB -0.591 41.437 42.059 -0.052 0.000 0.914 77 L HN 0.631 nan 8.230 nan 0.000 0.441 78 H N -0.947 118.106 119.070 -0.029 0.000 2.521 78 H HA 0.053 4.608 4.556 -0.002 0.000 0.286 78 H C 0.807 176.125 175.328 -0.017 0.000 1.034 78 H CA 0.118 56.150 56.048 -0.027 0.000 1.278 78 H CB -0.813 28.939 29.762 -0.017 0.000 1.386 78 H HN 0.124 nan 8.280 nan 0.000 0.567 79 V N 5.373 124.962 119.914 -0.541 0.000 2.585 79 V HA 0.065 4.184 4.120 -0.002 0.000 0.296 79 V C -1.640 174.366 176.094 -0.147 0.000 1.035 79 V CA -1.085 61.015 62.300 -0.334 0.000 1.084 79 V CB 1.119 32.774 31.823 -0.279 0.000 0.953 79 V HN 0.333 nan 8.190 nan 0.000 0.483 80 P HA 0.160 nan 4.420 nan 0.000 0.271 80 P C -0.832 176.398 177.300 -0.117 0.000 1.216 80 P CA -0.006 63.042 63.100 -0.087 0.000 0.776 80 P CB 0.841 32.493 31.700 -0.081 0.000 0.881 81 V N 4.124 123.993 119.914 -0.075 0.000 2.357 81 V HA 0.206 4.325 4.120 -0.002 0.000 0.284 81 V C 0.299 176.348 176.094 -0.074 0.000 1.018 81 V CA -0.684 61.577 62.300 -0.066 0.000 0.841 81 V CB 1.879 33.741 31.823 0.064 0.000 0.991 81 V HN 0.259 nan 8.190 nan 0.000 0.437 82 V N 5.707 125.536 119.914 -0.142 0.000 2.370 82 V HA 0.440 4.559 4.120 -0.002 0.000 0.283 82 V C 0.024 176.132 176.094 0.022 0.000 1.023 82 V CA -0.830 61.441 62.300 -0.048 0.000 0.857 82 V CB 1.512 33.319 31.823 -0.027 0.000 0.985 82 V HN 0.814 nan 8.190 nan 0.000 0.443 83 K N 2.677 123.071 120.400 -0.010 0.000 2.235 83 K HA 0.683 5.001 4.320 -0.002 0.000 0.266 83 K C -0.424 176.109 176.600 -0.112 0.000 0.980 83 K CA -0.356 55.891 56.287 -0.068 0.000 0.849 83 K CB 1.988 34.442 32.500 -0.076 0.000 1.098 83 K HN 0.684 nan 8.250 nan 0.000 0.445 84 T N 1.893 116.307 114.554 -0.233 0.000 2.952 84 T HA 0.179 4.528 4.350 -0.002 0.000 0.305 84 T C 0.603 175.100 174.700 -0.338 0.000 1.064 84 T CA -0.846 61.031 62.100 -0.372 0.000 1.008 84 T CB 0.472 68.816 68.868 -0.873 0.000 1.078 84 T HN 0.785 nan 8.240 nan 0.000 0.459 85 W N 5.070 126.241 121.300 -0.215 0.000 2.364 85 W HA -0.073 4.585 4.660 -0.002 0.000 0.281 85 W C 1.081 177.451 176.519 -0.247 0.000 1.219 85 W CA 0.368 57.581 57.345 -0.221 0.000 1.220 85 W CB -0.611 28.828 29.460 -0.034 0.000 1.127 85 W HN 0.676 nan 8.180 nan 0.000 0.556 86 R N 0.931 120.851 120.500 -0.967 0.000 2.241 86 R HA -0.012 4.327 4.340 -0.002 0.000 0.224 86 R C 1.934 177.964 176.300 -0.451 0.000 1.101 86 R CA 0.969 56.552 56.100 -0.862 0.000 0.995 86 R CB -0.292 29.407 30.300 -1.002 0.000 0.870 86 R HN 0.311 nan 8.270 nan 0.000 0.463 87 L N 0.530 121.503 121.223 -0.417 0.000 2.667 87 L HA 0.118 4.457 4.340 -0.002 0.000 0.232 87 L C -0.126 176.709 176.870 -0.057 0.000 1.138 87 L CA -0.453 54.263 54.840 -0.207 0.000 0.921 87 L CB -0.048 41.878 42.059 -0.221 0.000 1.180 87 L HN 0.022 nan 8.230 nan 0.000 0.487 88 N N 1.364 119.956 118.700 -0.180 0.000 2.374 88 N HA -0.053 4.686 4.740 -0.002 0.000 0.241 88 N C 0.340 175.688 175.510 -0.270 0.000 1.262 88 N CA 0.178 53.010 53.050 -0.363 0.000 0.880 88 N CB 0.343 38.286 38.487 -0.907 0.000 1.105 88 N HN 0.042 nan 8.380 nan 0.000 0.438 89 E N 0.752 120.548 120.200 -0.675 0.000 2.458 89 E HA -0.128 4.221 4.350 -0.002 0.000 0.264 89 E C -0.103 176.562 176.600 0.109 0.000 1.097 89 E CA -0.026 56.182 56.400 -0.320 0.000 0.973 89 E CB 0.459 29.903 29.700 -0.426 0.000 0.963 89 E HN 0.340 nan 8.360 nan 0.000 0.451 90 R N 3.052 123.641 120.500 0.148 0.000 2.502 90 R HA -0.065 4.274 4.340 -0.002 0.000 0.292 90 R C -0.123 176.329 176.300 0.253 0.000 0.998 90 R CA -0.175 56.049 56.100 0.207 0.000 1.056 90 R CB 0.180 30.552 30.300 0.119 0.000 0.939 90 R HN 0.611 nan 8.270 nan 0.000 0.411 91 H N 4.389 123.532 119.070 0.122 0.000 2.886 91 H HA 0.006 4.561 4.556 -0.002 0.000 0.329 91 H C 0.023 175.303 175.328 -0.081 0.000 1.044 91 H CA 0.234 56.210 56.048 -0.120 0.000 1.456 91 H CB 0.803 30.228 29.762 -0.561 0.000 1.464 91 H HN 0.720 nan 8.280 nan 0.000 0.573 92 C N 4.617 123.797 119.300 -0.201 0.000 2.754 92 C HA 0.230 4.689 4.460 -0.002 0.000 0.276 92 C C 1.707 176.621 174.990 -0.126 0.000 1.264 92 C CA 0.270 59.225 59.018 -0.105 0.000 1.700 92 C CB -1.303 26.425 27.740 -0.021 0.000 1.885 92 C HN 1.107 nan 8.230 nan 0.000 0.607 93 G N 2.172 110.997 108.800 0.042 0.000 2.611 93 G HA2 -0.383 3.576 3.960 -0.002 0.000 0.301 93 G HA3 -0.383 3.576 3.960 -0.002 0.000 0.301 93 G C 1.239 176.144 174.900 0.010 0.000 1.233 93 G CA 0.919 46.068 45.100 0.082 0.000 0.993 93 G HN 0.909 nan 8.290 nan 0.000 0.553 94 S N 0.318 115.981 115.700 -0.061 0.000 2.555 94 S HA 0.201 4.670 4.470 -0.002 0.000 0.230 94 S C 2.352 176.966 174.600 0.023 0.000 0.978 94 S CA 1.493 59.696 58.200 0.006 0.000 0.934 94 S CB -0.151 63.065 63.200 0.028 0.000 0.766 94 S HN 0.695 nan 8.310 nan 0.000 0.533 95 L N 0.363 121.532 121.223 -0.089 0.000 2.291 95 L HA 0.048 4.387 4.340 -0.002 0.000 0.214 95 L C 1.125 178.034 176.870 0.065 0.000 1.120 95 L CA 0.473 55.243 54.840 -0.117 0.000 0.799 95 L CB -0.695 41.026 42.059 -0.563 0.000 0.925 95 L HN 0.389 nan 8.230 nan 0.000 0.446 96 Q N 0.530 120.379 119.800 0.082 0.000 2.263 96 Q HA 0.133 4.472 4.340 -0.002 0.000 0.289 96 Q C 1.162 177.309 176.000 0.245 0.000 1.061 96 Q CA 0.823 56.744 55.803 0.197 0.000 0.927 96 Q CB 0.459 29.258 28.738 0.101 0.000 1.154 96 Q HN 0.434 nan 8.270 nan 0.000 0.378 97 G N 2.150 111.137 108.800 0.311 0.000 2.258 97 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.233 97 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.233 97 G C 0.059 174.892 174.900 -0.111 0.000 1.006 97 G CA -0.371 44.773 45.100 0.072 0.000 0.620 97 G HN 0.465 nan 8.290 nan 0.000 0.511 98 L N 1.722 122.986 121.223 0.068 0.000 2.357 98 L HA 0.528 4.867 4.340 -0.002 0.000 0.273 98 L C 0.700 177.642 176.870 0.119 0.000 1.080 98 L CA -0.821 54.066 54.840 0.079 0.000 0.803 98 L CB 1.100 43.248 42.059 0.149 0.000 1.174 98 L HN 0.493 nan 8.230 nan 0.000 0.443 99 N N 0.625 119.338 118.700 0.023 0.000 2.413 99 N HA 0.187 4.926 4.740 -0.002 0.000 0.266 99 N C 0.243 175.825 175.510 0.119 0.000 1.238 99 N CA -0.685 52.359 53.050 -0.010 0.000 0.972 99 N CB 0.681 39.119 38.487 -0.082 0.000 1.210 99 N HN 0.376 nan 8.380 nan 0.000 0.547 100 K N -0.659 119.776 120.400 0.058 0.000 2.147 100 K HA -0.139 4.180 4.320 -0.002 0.000 0.205 100 K C 1.651 178.323 176.600 0.121 0.000 1.049 100 K CA 1.641 58.017 56.287 0.149 0.000 0.936 100 K CB -0.256 32.276 32.500 0.054 0.000 0.722 100 K HN 0.748 nan 8.250 nan 0.000 0.446 101 S N 0.762 116.497 115.700 0.058 0.000 2.414 101 S HA -0.081 4.388 4.470 -0.002 0.000 0.227 101 S C 1.751 176.372 174.600 0.036 0.000 1.022 101 S CA 0.641 58.863 58.200 0.037 0.000 0.958 101 S CB -0.019 63.186 63.200 0.010 0.000 0.797 101 S HN 0.279 nan 8.310 nan 0.000 0.493 102 E N 1.307 121.532 120.200 0.042 0.000 2.072 102 E HA -0.090 4.259 4.350 -0.002 0.000 0.191 102 E C 2.418 179.036 176.600 0.029 0.000 0.985 102 E CA 1.634 58.047 56.400 0.022 0.000 0.801 102 E CB -0.370 29.342 29.700 0.020 0.000 0.750 102 E HN 0.890 nan 8.360 nan 0.000 0.452 103 T N -0.735 113.896 114.554 0.127 0.000 2.857 103 T HA 0.019 4.368 4.350 -0.002 0.000 0.266 103 T C 2.121 176.922 174.700 0.169 0.000 1.048 103 T CA 0.854 63.073 62.100 0.198 0.000 1.139 103 T CB -0.167 68.912 68.868 0.352 0.000 0.874 103 T HN 0.134 nan 8.240 nan 0.000 0.455 104 A N 2.024 124.922 122.820 0.131 0.000 1.933 104 A HA -0.023 4.296 4.320 -0.002 0.000 0.218 104 A C 2.384 179.985 177.584 0.028 0.000 1.175 104 A CA 1.875 53.963 52.037 0.084 0.000 0.628 104 A CB -0.710 18.329 19.000 0.065 0.000 0.814 104 A HN 0.598 nan 8.150 nan 0.000 0.444 105 K N -0.217 120.179 120.400 -0.006 0.000 2.097 105 K HA -0.108 4.211 4.320 -0.002 0.000 0.205 105 K C 1.983 178.524 176.600 -0.099 0.000 1.050 105 K CA 1.533 57.795 56.287 -0.041 0.000 0.938 105 K CB -0.124 32.351 32.500 -0.041 0.000 0.718 105 K HN 0.435 nan 8.250 nan 0.000 0.442 106 K N -0.887 119.387 120.400 -0.209 0.000 2.044 106 K HA -0.092 4.227 4.320 -0.002 0.000 0.204 106 K C 1.356 177.735 176.600 -0.369 0.000 1.049 106 K CA 1.276 57.299 56.287 -0.440 0.000 0.945 106 K CB 0.109 32.050 32.500 -0.933 0.000 0.724 106 K HN 0.198 nan 8.250 nan 0.000 0.440 107 Y N -0.576 119.769 120.300 0.074 0.000 2.426 107 Y HA 0.289 4.838 4.550 -0.002 0.000 0.249 107 Y C 0.584 176.474 175.900 -0.017 0.000 1.103 107 Y CA -0.109 58.037 58.100 0.076 0.000 1.256 107 Y CB 0.931 39.510 38.460 0.198 0.000 1.208 107 Y HN 0.122 nan 8.280 nan 0.000 0.519 108 G N 1.230 110.089 108.800 0.098 0.000 2.767 108 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.686 108 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.686 108 G C 0.386 175.290 174.900 0.008 0.000 1.213 108 G CA 0.023 45.141 45.100 0.030 0.000 0.803 108 G HN 0.345 nan 8.290 nan 0.000 0.603 109 E N 0.392 120.593 120.200 0.000 0.000 2.204 109 E HA -0.094 4.255 4.350 -0.002 0.000 0.194 109 E C 2.096 178.663 176.600 -0.056 0.000 0.989 109 E CA 1.607 58.007 56.400 0.000 0.000 0.824 109 E CB 0.070 29.776 29.700 0.011 0.000 0.756 109 E HN 0.727 nan 8.360 nan 0.000 0.477 110 E N 0.046 120.193 120.200 -0.089 0.000 2.107 110 E HA -0.155 4.194 4.350 -0.002 0.000 0.191 110 E C 2.085 178.526 176.600 -0.265 0.000 0.982 110 E CA 0.742 57.063 56.400 -0.133 0.000 0.809 110 E CB 0.087 29.726 29.700 -0.101 0.000 0.756 110 E HN 0.246 nan 8.360 nan 0.000 0.459 111 Q N 0.067 119.640 119.800 -0.378 0.000 2.084 111 Q HA -0.154 4.185 4.340 -0.002 0.000 0.202 111 Q C 2.251 177.554 176.000 -1.161 0.000 0.978 111 Q CA 1.326 56.629 55.803 -0.835 0.000 0.844 111 Q CB 0.137 28.338 28.738 -0.895 0.000 0.898 111 Q HN 0.193 nan 8.270 nan 0.000 0.426 112 V N 0.903 120.468 119.914 -0.580 0.000 2.427 112 V HA -0.261 3.858 4.120 -0.002 0.000 0.248 112 V C 2.000 178.046 176.094 -0.079 0.000 1.051 112 V CA 1.718 63.901 62.300 -0.195 0.000 1.048 112 V CB -0.415 31.467 31.823 0.098 0.000 0.666 112 V HN 0.280 nan 8.190 nan 0.000 0.456 113 K N 0.053 120.392 120.400 -0.102 0.000 2.032 113 K HA -0.162 4.157 4.320 -0.002 0.000 0.209 113 K C 2.022 178.589 176.600 -0.055 0.000 1.048 113 K CA 1.859 58.125 56.287 -0.036 0.000 0.927 113 K CB -0.407 32.066 32.500 -0.045 0.000 0.712 113 K HN 0.373 nan 8.250 nan 0.000 0.441 114 I N -0.227 120.233 120.570 -0.184 0.000 2.151 114 I HA -0.305 3.864 4.170 -0.002 0.000 0.243 114 I C 2.047 178.161 176.117 -0.006 0.000 1.080 114 I CA 1.196 62.406 61.300 -0.149 0.000 1.339 114 I CB -0.339 37.489 38.000 -0.286 0.000 1.039 114 I HN 0.328 nan 8.210 nan 0.000 0.409 115 W N 1.025 122.310 121.300 -0.025 0.000 2.402 115 W HA -0.055 4.604 4.660 -0.002 0.000 0.286 115 W C 2.735 179.251 176.519 -0.004 0.000 1.221 115 W CA 0.665 57.982 57.345 -0.046 0.000 1.257 115 W CB -1.012 28.376 29.460 -0.119 0.000 1.120 115 W HN 0.150 nan 8.180 nan 0.000 0.551 116 R N 0.145 120.786 120.500 0.235 0.000 2.073 116 R HA -0.052 4.287 4.340 -0.002 0.000 0.229 116 R C 2.060 178.453 176.300 0.155 0.000 1.120 116 R CA 1.111 57.335 56.100 0.208 0.000 0.967 116 R CB -0.096 30.333 30.300 0.215 0.000 0.862 116 R HN 0.042 nan 8.270 nan 0.000 0.436 117 R N -0.468 120.106 120.500 0.123 0.000 2.362 117 R HA 0.167 4.506 4.340 -0.002 0.000 0.227 117 R C 0.737 177.106 176.300 0.115 0.000 0.905 117 R CA -0.029 56.133 56.100 0.104 0.000 1.067 117 R CB 0.709 31.053 30.300 0.074 0.000 1.078 117 R HN -0.034 nan 8.270 nan 0.000 0.516 118 S N -0.237 115.539 115.700 0.127 0.000 2.614 118 S HA 0.017 4.486 4.470 -0.002 0.000 0.265 118 S C 0.570 175.275 174.600 0.176 0.000 1.303 118 S CA -0.477 57.808 58.200 0.142 0.000 1.000 118 S CB 0.789 64.073 63.200 0.141 0.000 0.935 118 S HN 0.291 nan 8.310 nan 0.000 0.551 119 Y N 1.406 121.741 120.300 0.058 0.000 2.396 119 Y HA 0.181 4.730 4.550 -0.002 0.000 0.292 119 Y C 1.325 177.255 175.900 0.051 0.000 1.128 119 Y CA 1.567 59.697 58.100 0.051 0.000 1.194 119 Y CB 0.181 38.665 38.460 0.040 0.000 1.124 119 Y HN 0.801 nan 8.280 nan 0.000 0.543 120 D N -0.836 119.608 120.400 0.073 0.000 2.540 120 D HA 0.164 4.803 4.640 -0.002 0.000 0.229 120 D C -0.481 175.834 176.300 0.025 0.000 1.250 120 D CA 0.187 54.184 54.000 -0.006 0.000 0.817 120 D CB -0.735 40.124 40.800 0.098 0.000 1.060 120 D HN 0.264 nan 8.370 nan 0.000 0.508 121 I N 2.285 122.893 120.570 0.064 0.000 2.371 121 I HA 0.314 4.483 4.170 -0.002 0.000 0.282 121 I C -2.417 173.755 176.117 0.092 0.000 1.031 121 I CA -2.004 59.357 61.300 0.101 0.000 1.180 121 I CB 1.768 39.870 38.000 0.171 0.000 1.336 121 I HN -0.219 nan 8.210 nan 0.000 0.467 122 P HA 0.369 nan 4.420 nan 0.000 0.279 122 P C -2.656 174.335 177.300 -0.516 0.000 1.252 122 P CA -1.814 61.181 63.100 -0.174 0.000 0.811 122 P CB 0.410 32.011 31.700 -0.166 0.000 1.035 123 P HA 0.249 nan 4.420 nan 0.000 0.274 123 P C -2.508 174.172 177.300 -1.033 0.000 1.260 123 P CA -1.617 60.577 63.100 -1.510 0.000 0.793 123 P CB -1.461 29.664 31.700 -0.959 0.000 1.048 124 P HA 0.086 nan 4.420 nan 0.000 0.267 124 P C -0.114 176.979 177.300 -0.345 0.000 1.200 124 P CA 0.397 63.135 63.100 -0.603 0.000 0.772 124 P CB 0.199 31.570 31.700 -0.547 0.000 0.855 125 K N 1.956 122.212 120.400 -0.239 0.000 2.326 125 K HA 0.229 4.548 4.320 -0.002 0.000 0.275 125 K C 0.289 176.820 176.600 -0.115 0.000 1.018 125 K CA -0.411 55.777 56.287 -0.165 0.000 0.962 125 K CB 0.206 32.573 32.500 -0.222 0.000 0.953 125 K HN 0.400 nan 8.250 nan 0.000 0.475 126 L N 2.338 123.556 121.223 -0.009 0.000 2.466 126 L HA 0.088 4.426 4.340 -0.002 0.000 0.257 126 L C 0.459 177.238 176.870 -0.152 0.000 1.189 126 L CA -0.176 54.686 54.840 0.038 0.000 0.813 126 L CB 0.372 42.561 42.059 0.216 0.000 1.118 126 L HN 0.777 nan 8.230 nan 0.000 0.471 127 D N -1.006 119.278 120.400 -0.193 0.000 2.497 127 D HA 0.228 4.867 4.640 -0.002 0.000 0.243 127 D C 0.124 176.239 176.300 -0.308 0.000 1.039 127 D CA -0.852 52.868 54.000 -0.467 0.000 1.052 127 D CB 0.948 41.504 40.800 -0.406 0.000 1.344 127 D HN 0.241 nan 8.370 nan 0.000 0.553 128 K N -0.635 119.472 120.400 -0.489 0.000 2.360 128 K HA -0.110 4.209 4.320 -0.002 0.000 0.201 128 K C 1.054 177.682 176.600 0.048 0.000 1.046 128 K CA 1.175 57.144 56.287 -0.530 0.000 0.940 128 K CB 0.015 32.164 32.500 -0.586 0.000 0.748 128 K HN 0.479 nan 8.250 nan 0.000 0.465 129 E N 0.582 120.806 120.200 0.040 0.000 2.442 129 E HA -0.038 4.311 4.350 -0.002 0.000 0.195 129 E C 0.153 176.848 176.600 0.160 0.000 1.030 129 E CA -0.035 56.437 56.400 0.121 0.000 0.869 129 E CB 0.233 29.945 29.700 0.020 0.000 0.857 129 E HN 0.187 nan 8.360 nan 0.000 0.505 130 D N 1.553 122.065 120.400 0.186 0.000 2.351 130 D HA -0.025 4.614 4.640 -0.002 0.000 0.251 130 D C 0.863 177.356 176.300 0.322 0.000 1.137 130 D CA -0.069 54.047 54.000 0.194 0.000 0.879 130 D CB 0.649 41.548 40.800 0.165 0.000 1.181 130 D HN 0.127 nan 8.370 nan 0.000 0.448 131 N N 3.740 122.558 118.700 0.197 0.000 2.443 131 N HA -0.168 4.571 4.740 -0.002 0.000 0.184 131 N C 0.935 176.608 175.510 0.273 0.000 1.037 131 N CA 0.496 53.657 53.050 0.185 0.000 0.896 131 N CB 0.026 38.555 38.487 0.071 0.000 0.959 131 N HN 0.378 nan 8.380 nan 0.000 0.442 132 R N -0.766 119.897 120.500 0.271 0.000 2.299 132 R HA 0.029 4.368 4.340 -0.002 0.000 0.197 132 R C -0.016 176.467 176.300 0.305 0.000 0.971 132 R CA -0.261 55.992 56.100 0.254 0.000 1.030 132 R CB -0.152 30.275 30.300 0.212 0.000 0.932 132 R HN 0.225 nan 8.270 nan 0.000 0.477 133 W N 3.441 124.832 121.300 0.152 0.000 2.397 133 W HA 0.100 4.759 4.660 -0.001 0.000 0.327 133 W C -1.985 174.486 176.519 -0.079 0.000 1.421 133 W CA -2.547 54.791 57.345 -0.013 0.000 1.288 133 W CB 0.744 30.174 29.460 -0.050 0.000 1.312 133 W HN -0.086 nan 8.180 nan 0.000 0.559 134 P HA -0.187 nan 4.420 nan 0.000 0.218 134 P C 1.702 178.479 177.300 -0.871 0.000 1.146 134 P CA 2.600 65.344 63.100 -0.594 0.000 0.820 134 P CB -0.078 31.127 31.700 -0.825 0.000 0.778 135 G N -1.058 106.567 108.800 -1.958 0.000 2.479 135 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.220 135 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.220 135 G C 1.251 175.584 174.900 -0.945 0.000 1.115 135 G CA 0.675 44.577 45.100 -1.997 0.000 0.757 135 G HN 0.371 nan 8.290 nan 0.000 0.560 136 H N -0.582 118.255 119.070 -0.387 0.000 2.551 136 H HA 0.092 4.647 4.556 -0.002 0.000 0.266 136 H C 0.506 175.808 175.328 -0.044 0.000 0.964 136 H CA -0.011 55.996 56.048 -0.067 0.000 1.180 136 H CB 0.234 30.046 29.762 0.082 0.000 1.408 136 H HN 0.220 nan 8.280 nan 0.000 0.563 137 N N 1.607 120.333 118.700 0.044 0.000 2.434 137 N HA -0.010 4.729 4.740 -0.002 0.000 0.272 137 N C 1.436 176.961 175.510 0.024 0.000 1.040 137 N CA -0.049 53.049 53.050 0.081 0.000 0.956 137 N CB 1.745 40.347 38.487 0.190 0.000 1.108 137 N HN -0.017 nan 8.380 nan 0.000 0.481 138 V N 2.128 122.030 119.914 -0.021 0.000 2.970 138 V HA -0.083 4.036 4.120 -0.002 0.000 0.260 138 V C 1.881 177.897 176.094 -0.131 0.000 1.100 138 V CA 0.905 63.172 62.300 -0.055 0.000 1.122 138 V CB -0.682 31.117 31.823 -0.041 0.000 0.721 138 V HN 0.408 nan 8.190 nan 0.000 0.483 139 V N 0.125 119.897 119.914 -0.236 0.000 2.453 139 V HA -0.255 3.864 4.120 -0.002 0.000 0.252 139 V C 1.988 177.734 176.094 -0.579 0.000 1.068 139 V CA 2.313 64.328 62.300 -0.476 0.000 1.070 139 V CB -1.028 30.350 31.823 -0.742 0.000 0.664 139 V HN 0.735 nan 8.190 nan 0.000 0.461 140 Y N -0.112 120.120 120.300 -0.114 0.000 2.658 140 Y HA 0.198 4.747 4.550 -0.001 0.000 0.276 140 Y C 1.901 177.701 175.900 -0.166 0.000 1.167 140 Y CA -0.452 57.551 58.100 -0.162 0.000 1.230 140 Y CB -0.524 37.798 38.460 -0.230 0.000 1.144 140 Y HN 0.325 nan 8.280 nan 0.000 0.529 141 K N -0.222 120.154 120.400 -0.039 0.000 2.209 141 K HA -0.161 4.158 4.320 -0.002 0.000 0.204 141 K C 0.494 177.076 176.600 -0.030 0.000 1.048 141 K CA 2.077 58.340 56.287 -0.041 0.000 0.940 141 K CB -0.320 32.157 32.500 -0.037 0.000 0.729 141 K HN 0.317 nan 8.250 nan 0.000 0.451 142 N N 0.570 119.259 118.700 -0.018 0.000 2.336 142 N HA 0.068 4.807 4.740 -0.002 0.000 0.189 142 N C -1.039 174.477 175.510 0.010 0.000 1.113 142 N CA -0.311 52.741 53.050 0.003 0.000 0.858 142 N CB 0.864 39.363 38.487 0.019 0.000 0.970 142 N HN -0.071 nan 8.380 nan 0.000 0.471 143 V N 2.135 122.032 119.914 -0.029 0.000 2.439 143 V HA 0.309 4.428 4.120 -0.002 0.000 0.282 143 V C -2.094 173.918 176.094 -0.137 0.000 1.039 143 V CA -2.037 60.205 62.300 -0.097 0.000 0.913 143 V CB 1.261 32.914 31.823 -0.283 0.000 0.983 143 V HN -0.042 nan 8.190 nan 0.000 0.460 144 P HA 0.149 nan 4.420 nan 0.000 0.264 144 P C 0.551 177.748 177.300 -0.172 0.000 1.193 144 P CA -0.042 63.000 63.100 -0.095 0.000 0.763 144 P CB 0.533 32.208 31.700 -0.043 0.000 0.810 145 K N 1.867 122.188 120.400 -0.132 0.000 2.152 145 K HA -0.160 4.159 4.320 -0.002 0.000 0.206 145 K C 0.993 177.525 176.600 -0.113 0.000 1.048 145 K CA 1.710 57.901 56.287 -0.160 0.000 0.933 145 K CB -0.206 32.302 32.500 0.013 0.000 0.721 145 K HN 0.607 nan 8.250 nan 0.000 0.447 146 D N -0.171 120.194 120.400 -0.060 0.000 2.349 146 D HA -0.027 4.612 4.640 -0.002 0.000 0.224 146 D C 1.141 177.368 176.300 -0.122 0.000 1.029 146 D CA 0.350 54.317 54.000 -0.056 0.000 0.879 146 D CB 0.057 40.861 40.800 0.005 0.000 0.906 146 D HN 0.108 nan 8.370 nan 0.000 0.528 147 A N 0.122 122.818 122.820 -0.206 0.000 2.178 147 A HA 0.217 4.536 4.320 -0.002 0.000 0.211 147 A C 0.997 178.299 177.584 -0.471 0.000 1.157 147 A CA -0.089 51.784 52.037 -0.272 0.000 0.780 147 A CB -0.164 18.642 19.000 -0.323 0.000 0.828 147 A HN 0.240 nan 8.150 nan 0.000 0.476 148 L N 1.897 122.801 121.223 -0.533 0.000 2.292 148 L HA 0.340 4.679 4.340 -0.002 0.000 0.284 148 L C -2.256 174.187 176.870 -0.711 0.000 1.065 148 L CA -2.123 52.295 54.840 -0.703 0.000 0.806 148 L CB 1.300 42.855 42.059 -0.841 0.000 1.175 148 L HN 0.091 nan 8.230 nan 0.000 0.431 149 P HA 0.144 nan 4.420 nan 0.000 0.278 149 P C -0.093 176.619 177.300 -0.981 0.000 1.238 149 P CA -0.284 62.331 63.100 -0.808 0.000 0.794 149 P CB 0.833 32.051 31.700 -0.803 0.000 0.955 150 F N -0.178 119.499 119.950 -0.454 0.000 2.569 150 F HA 0.158 4.684 4.527 -0.002 0.000 0.295 150 F C 1.644 177.169 175.800 -0.458 0.000 1.115 150 F CA 0.806 58.566 58.000 -0.400 0.000 1.450 150 F CB 0.172 38.998 39.000 -0.291 0.000 1.107 150 F HN 0.296 nan 8.300 nan 0.000 0.563 151 T N -0.953 113.423 114.554 -0.296 0.000 2.733 151 T HA 0.420 4.769 4.350 -0.002 0.000 0.312 151 T C -1.825 172.773 174.700 -0.170 0.000 1.590 151 T CA -0.629 61.378 62.100 -0.156 0.000 1.005 151 T CB 1.522 70.307 68.868 -0.137 0.000 1.528 151 T HN 0.020 nan 8.240 nan 0.000 0.496 152 E N 0.583 120.735 120.200 -0.081 0.000 2.343 152 E HA 0.520 4.869 4.350 -0.002 0.000 0.278 152 E C -0.716 175.846 176.600 -0.062 0.000 0.910 152 E CA -0.960 55.401 56.400 -0.065 0.000 0.757 152 E CB 1.783 31.480 29.700 -0.005 0.000 1.218 152 E HN 0.935 nan 8.360 nan 0.000 0.435 153 C N 0.468 119.720 119.300 -0.081 0.000 2.380 153 C HA 0.469 4.928 4.460 -0.002 0.000 0.393 153 C C 1.683 176.594 174.990 -0.132 0.000 1.284 153 C CA -0.795 58.166 59.018 -0.094 0.000 2.033 153 C CB -0.004 27.668 27.740 -0.112 0.000 2.165 153 C HN 0.917 nan 8.230 nan 0.000 0.540 154 L N 1.260 122.366 121.223 -0.194 0.000 2.083 154 L HA -0.041 4.298 4.340 -0.002 0.000 0.209 154 L C 2.613 179.239 176.870 -0.406 0.000 1.083 154 L CA 1.963 56.666 54.840 -0.228 0.000 0.752 154 L CB -1.192 40.775 42.059 -0.154 0.000 0.899 154 L HN 0.940 nan 8.230 nan 0.000 0.433 155 K N -0.616 119.337 120.400 -0.745 0.000 2.032 155 K HA -0.219 4.100 4.320 -0.002 0.000 0.209 155 K C 1.736 178.221 176.600 -0.192 0.000 1.048 155 K CA 1.891 57.826 56.287 -0.586 0.000 0.927 155 K CB -0.152 32.055 32.500 -0.488 0.000 0.712 155 K HN 0.402 nan 8.250 nan 0.000 0.441 156 D N -0.117 120.200 120.400 -0.140 0.000 2.104 156 D HA -0.143 4.496 4.640 -0.002 0.000 0.194 156 D C 1.877 178.177 176.300 0.001 0.000 0.994 156 D CA 1.716 55.690 54.000 -0.044 0.000 0.830 156 D CB -0.573 40.205 40.800 -0.036 0.000 0.959 156 D HN 0.286 nan 8.370 nan 0.000 0.452 157 T N 0.939 115.492 114.554 -0.003 0.000 2.746 157 T HA -0.102 4.247 4.350 -0.002 0.000 0.267 157 T C 2.296 177.009 174.700 0.022 0.000 1.039 157 T CA 0.740 62.866 62.100 0.043 0.000 1.142 157 T CB -0.424 68.474 68.868 0.049 0.000 0.866 157 T HN -0.033 nan 8.240 nan 0.000 0.444 158 V N 1.499 121.412 119.914 -0.001 0.000 2.332 158 V HA -0.200 3.919 4.120 -0.002 0.000 0.248 158 V C 2.487 178.589 176.094 0.014 0.000 1.055 158 V CA 1.769 64.078 62.300 0.014 0.000 1.038 158 V CB -0.540 31.320 31.823 0.062 0.000 0.651 158 V HN 0.566 nan 8.190 nan 0.000 0.450 159 E N -0.032 120.182 120.200 0.024 0.000 2.152 159 E HA -0.199 4.150 4.350 -0.002 0.000 0.192 159 E C 2.338 178.965 176.600 0.045 0.000 0.983 159 E CA 1.108 57.533 56.400 0.041 0.000 0.818 159 E CB -0.118 29.610 29.700 0.048 0.000 0.758 159 E HN 0.702 nan 8.360 nan 0.000 0.467 160 R N 0.260 120.789 120.500 0.048 0.000 2.193 160 R HA 0.022 4.361 4.340 -0.002 0.000 0.213 160 R C 1.908 178.183 176.300 -0.042 0.000 1.055 160 R CA 0.617 56.741 56.100 0.040 0.000 0.995 160 R CB -0.255 30.117 30.300 0.121 0.000 0.893 160 R HN -0.063 nan 8.270 nan 0.000 0.459 161 V N 1.311 121.207 119.914 -0.030 0.000 2.488 161 V HA -0.145 3.974 4.120 -0.002 0.000 0.246 161 V C 2.186 178.275 176.094 -0.009 0.000 1.046 161 V CA 1.139 63.415 62.300 -0.041 0.000 1.053 161 V CB -0.357 31.440 31.823 -0.044 0.000 0.679 161 V HN 0.255 nan 8.190 nan 0.000 0.458 162 L N 1.131 122.328 121.223 -0.043 0.000 2.042 162 L HA -0.086 4.253 4.340 -0.002 0.000 0.210 162 L C -0.178 176.690 176.870 -0.003 0.000 1.076 162 L CA 2.501 57.271 54.840 -0.116 0.000 0.749 162 L CB -1.699 40.300 42.059 -0.100 0.000 0.893 162 L HN 0.259 nan 8.230 nan 0.000 0.432 163 P HA -0.206 nan 4.420 nan 0.000 0.216 163 P C 1.673 179.033 177.300 0.099 0.000 1.150 163 P CA 1.473 64.654 63.100 0.135 0.000 0.837 163 P CB -0.211 31.553 31.700 0.107 0.000 0.786 164 F N -1.044 118.874 119.950 -0.053 0.000 2.234 164 F HA -0.105 4.421 4.527 -0.002 0.000 0.299 164 F C 2.246 177.985 175.800 -0.102 0.000 1.087 164 F CA 1.024 58.989 58.000 -0.058 0.000 1.340 164 F CB -0.594 38.318 39.000 -0.148 0.000 1.031 164 F HN -0.008 nan 8.300 nan 0.000 0.500 165 W N 0.148 121.310 121.300 -0.230 0.000 2.354 165 W HA -0.294 4.365 4.660 -0.002 0.000 0.315 165 W C 1.714 178.000 176.519 -0.387 0.000 1.206 165 W CA 1.732 58.842 57.345 -0.391 0.000 1.290 165 W CB -1.021 28.117 29.460 -0.537 0.000 1.152 165 W HN 0.041 nan 8.180 nan 0.000 0.489 166 F N 1.722 121.547 119.950 -0.209 0.000 2.186 166 F HA -0.162 4.364 4.527 -0.002 0.000 0.299 166 F C 2.243 177.796 175.800 -0.412 0.000 1.090 166 F CA 1.765 59.581 58.000 -0.308 0.000 1.307 166 F CB -1.092 37.838 39.000 -0.116 0.000 1.019 166 F HN -0.157 nan 8.300 nan 0.000 0.489 167 D N -2.135 118.091 120.400 -0.289 0.000 2.213 167 D HA -0.051 4.588 4.640 -0.002 0.000 0.205 167 D C 1.998 177.741 176.300 -0.929 0.000 0.961 167 D CA 1.227 54.883 54.000 -0.573 0.000 0.853 167 D CB -0.048 40.372 40.800 -0.634 0.000 0.967 167 D HN 0.338 nan 8.370 nan 0.000 0.496 168 H N -1.029 117.654 119.070 -0.644 0.000 2.176 168 H HA 0.272 4.827 4.556 -0.002 0.000 0.228 168 H C 2.247 177.140 175.328 -0.726 0.000 0.879 168 H CA -0.078 55.532 56.048 -0.730 0.000 1.027 168 H CB 0.751 29.800 29.762 -1.189 0.000 1.356 168 H HN -0.010 nan 8.280 nan 0.000 0.425 169 I N 1.373 121.446 120.570 -0.829 0.000 2.193 169 I HA -0.130 4.039 4.170 -0.002 0.000 0.240 169 I C 2.793 178.472 176.117 -0.731 0.000 1.084 169 I CA 1.135 62.002 61.300 -0.721 0.000 1.365 169 I CB -0.263 37.396 38.000 -0.569 0.000 1.064 169 I HN 0.111 nan 8.210 nan 0.000 0.410 170 A N 1.295 123.435 122.820 -1.133 0.000 1.902 170 A HA -0.107 4.211 4.320 -0.002 0.000 0.217 170 A C 0.015 177.275 177.584 -0.540 0.000 1.181 170 A CA 1.726 53.120 52.037 -1.073 0.000 0.623 170 A CB -1.938 16.308 19.000 -1.255 0.000 0.818 170 A HN 0.266 nan 8.150 nan 0.000 0.443 171 P HA -0.119 nan 4.420 nan 0.000 0.216 171 P C 0.465 177.636 177.300 -0.216 0.000 1.150 171 P CA 1.475 64.415 63.100 -0.267 0.000 0.837 171 P CB -0.100 31.459 31.700 -0.235 0.000 0.786 172 D N -0.840 119.443 120.400 -0.195 0.000 2.117 172 D HA -0.122 4.517 4.640 -0.002 0.000 0.197 172 D C 1.940 178.146 176.300 -0.157 0.000 0.987 172 D CA 0.977 54.916 54.000 -0.102 0.000 0.829 172 D CB -0.731 40.084 40.800 0.024 0.000 0.961 172 D HN 0.173 nan 8.370 nan 0.000 0.460 173 I N 0.195 120.610 120.570 -0.257 0.000 2.226 173 I HA -0.223 3.946 4.170 -0.002 0.000 0.245 173 I C 2.169 177.896 176.117 -0.649 0.000 1.100 173 I CA 0.717 61.796 61.300 -0.368 0.000 1.374 173 I CB -0.133 37.649 38.000 -0.363 0.000 1.057 173 I HN -0.014 nan 8.210 nan 0.000 0.413 174 L N 0.449 121.372 121.223 -0.500 0.000 2.376 174 L HA -0.066 4.273 4.340 -0.002 0.000 0.219 174 L C 2.190 178.944 176.870 -0.193 0.000 1.133 174 L CA 0.529 55.128 54.840 -0.402 0.000 0.816 174 L CB -0.389 41.546 42.059 -0.207 0.000 0.933 174 L HN 0.202 nan 8.230 nan 0.000 0.449 175 A N -0.935 121.793 122.820 -0.154 0.000 2.370 175 A HA 0.047 4.366 4.320 -0.002 0.000 0.238 175 A C 0.913 178.491 177.584 -0.009 0.000 1.289 175 A CA 0.042 52.047 52.037 -0.053 0.000 0.885 175 A CB -0.395 18.579 19.000 -0.044 0.000 0.961 175 A HN 0.498 nan 8.150 nan 0.000 0.499 176 N N -0.566 118.123 118.700 -0.019 0.000 2.741 176 N HA -0.149 4.590 4.740 -0.002 0.000 0.250 176 N C -0.570 174.984 175.510 0.072 0.000 1.115 176 N CA 1.181 54.292 53.050 0.103 0.000 0.724 176 N CB -1.482 37.102 38.487 0.162 0.000 1.090 176 N HN 0.684 nan 8.380 nan 0.000 0.558 177 K N 0.734 121.150 120.400 0.025 0.000 2.174 177 K HA 0.206 4.525 4.320 -0.002 0.000 0.275 177 K C 0.084 176.744 176.600 0.101 0.000 1.015 177 K CA -0.312 56.010 56.287 0.058 0.000 0.933 177 K CB 0.913 33.438 32.500 0.042 0.000 1.025 177 K HN 0.096 nan 8.250 nan 0.000 0.463 178 K N 2.381 122.870 120.400 0.147 0.000 2.263 178 K HA 0.198 4.516 4.320 -0.002 0.000 0.282 178 K C -0.644 176.164 176.600 0.347 0.000 1.089 178 K CA -0.397 56.029 56.287 0.231 0.000 0.907 178 K CB 0.984 33.591 32.500 0.177 0.000 1.148 178 K HN 0.224 nan 8.250 nan 0.000 0.470 179 V N 4.643 124.749 119.914 0.319 0.000 2.472 179 V HA 0.374 4.493 4.120 -0.002 0.000 0.290 179 V C -0.107 176.098 176.094 0.186 0.000 1.037 179 V CA -0.801 61.648 62.300 0.248 0.000 0.908 179 V CB 1.558 33.510 31.823 0.215 0.000 0.985 179 V HN 0.763 nan 8.190 nan 0.000 0.454 180 M N 4.982 124.502 119.600 -0.133 0.000 2.311 180 M HA 0.621 5.100 4.480 -0.002 0.000 0.325 180 M C -1.585 174.649 176.300 -0.110 0.000 1.061 180 M CA -0.502 54.581 55.300 -0.361 0.000 0.957 180 M CB 1.751 33.705 32.600 -1.077 0.000 1.646 180 M HN 0.424 nan 8.290 nan 0.000 0.434 181 V N 4.639 124.535 119.914 -0.030 0.000 2.328 181 V HA 0.637 4.756 4.120 -0.002 0.000 0.278 181 V C -0.060 176.004 176.094 -0.050 0.000 1.021 181 V CA -0.660 61.659 62.300 0.031 0.000 0.838 181 V CB 0.942 32.809 31.823 0.074 0.000 0.999 181 V HN 0.900 nan 8.190 nan 0.000 0.447 182 A N 4.504 127.282 122.820 -0.071 0.000 2.273 182 A HA 0.933 5.252 4.320 -0.002 0.000 0.320 182 A C 0.226 177.726 177.584 -0.140 0.000 1.358 182 A CA 0.373 52.346 52.037 -0.108 0.000 0.910 182 A CB 0.841 19.768 19.000 -0.122 0.000 1.159 182 A HN 1.224 nan 8.150 nan 0.000 0.526 183 A N 2.467 125.190 122.820 -0.161 0.000 4.504 183 A HA 0.850 5.169 4.320 -0.002 0.000 0.202 183 A C -0.601 176.779 177.584 -0.340 0.000 0.770 183 A CA -0.492 51.393 52.037 -0.253 0.000 0.714 183 A CB 0.676 19.628 19.000 -0.079 0.000 1.741 183 A HN 0.789 nan 8.150 nan 0.000 0.888 184 H N -1.138 117.949 119.070 0.028 0.000 2.731 184 H HA 0.434 4.988 4.556 -0.002 0.000 0.368 184 H C 1.383 176.695 175.328 -0.027 0.000 1.168 184 H CA -0.119 55.944 56.048 0.025 0.000 1.181 184 H CB 1.598 31.406 29.762 0.077 0.000 1.743 184 H HN 0.838 nan 8.280 nan 0.000 0.547 185 G N 1.144 109.981 108.800 0.062 0.000 2.553 185 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.218 185 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.218 185 G C 1.237 176.173 174.900 0.061 0.000 1.195 185 G CA 0.793 45.912 45.100 0.033 0.000 0.779 185 G HN 0.560 nan 8.290 nan 0.000 0.577 186 N N 0.731 119.484 118.700 0.089 0.000 2.270 186 N HA -0.092 4.647 4.740 -0.002 0.000 0.181 186 N C 2.676 178.224 175.510 0.063 0.000 1.016 186 N CA 1.512 54.608 53.050 0.077 0.000 0.870 186 N CB -0.211 38.327 38.487 0.085 0.000 0.979 186 N HN 0.484 nan 8.380 nan 0.000 0.431 187 S N 1.156 116.903 115.700 0.078 0.000 2.387 187 S HA 0.031 4.500 4.470 -0.002 0.000 0.226 187 S C 2.199 176.803 174.600 0.007 0.000 1.026 187 S CA 0.452 58.679 58.200 0.045 0.000 0.972 187 S CB -0.649 62.590 63.200 0.064 0.000 0.814 187 S HN 0.174 nan 8.310 nan 0.000 0.477 188 L N 1.003 122.232 121.223 0.011 0.000 2.083 188 L HA -0.010 4.329 4.340 -0.002 0.000 0.209 188 L C 3.082 179.926 176.870 -0.044 0.000 1.083 188 L CA 1.173 55.996 54.840 -0.028 0.000 0.752 188 L CB -0.482 41.568 42.059 -0.017 0.000 0.899 188 L HN 0.266 nan 8.230 nan 0.000 0.433 189 R N -0.017 120.480 120.500 -0.005 0.000 2.120 189 R HA -0.112 4.227 4.340 -0.002 0.000 0.234 189 R C 2.321 178.614 176.300 -0.013 0.000 1.123 189 R CA 1.198 57.300 56.100 0.003 0.000 0.975 189 R CB -0.572 29.756 30.300 0.046 0.000 0.866 189 R HN 0.451 nan 8.270 nan 0.000 0.446 190 G N 0.935 109.724 108.800 -0.017 0.000 2.408 190 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.217 190 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.217 190 G C 1.451 176.278 174.900 -0.122 0.000 1.150 190 G CA 0.233 45.312 45.100 -0.035 0.000 0.776 190 G HN 0.129 nan 8.290 nan 0.000 0.542 191 L N 0.157 121.274 121.223 -0.177 0.000 2.072 191 L HA -0.033 4.306 4.340 -0.002 0.000 0.205 191 L C 2.963 179.590 176.870 -0.406 0.000 1.079 191 L CA 0.363 54.997 54.840 -0.343 0.000 0.752 191 L CB -0.425 41.448 42.059 -0.311 0.000 0.906 191 L HN 0.071 nan 8.230 nan 0.000 0.436 192 V N 0.195 119.932 119.914 -0.296 0.000 2.427 192 V HA -0.302 3.817 4.120 -0.002 0.000 0.248 192 V C 2.561 178.539 176.094 -0.192 0.000 1.051 192 V CA 1.806 63.936 62.300 -0.283 0.000 1.048 192 V CB -0.524 31.207 31.823 -0.153 0.000 0.666 192 V HN 0.441 nan 8.190 nan 0.000 0.456 193 K N -0.146 120.183 120.400 -0.118 0.000 2.044 193 K HA -0.307 4.011 4.320 -0.002 0.000 0.210 193 K C 2.246 178.791 176.600 -0.091 0.000 1.049 193 K CA 2.357 58.605 56.287 -0.065 0.000 0.927 193 K CB -0.305 32.196 32.500 0.003 0.000 0.713 193 K HN 0.658 nan 8.250 nan 0.000 0.443 194 H N 0.266 119.189 119.070 -0.245 0.000 2.326 194 H HA -0.020 4.535 4.556 -0.002 0.000 0.301 194 H C 1.904 177.049 175.328 -0.306 0.000 1.081 194 H CA 1.855 57.727 56.048 -0.293 0.000 1.334 194 H CB -0.147 29.324 29.762 -0.485 0.000 1.385 194 H HN 0.145 nan 8.280 nan 0.000 0.504 195 L N -0.002 120.912 121.223 -0.516 0.000 1.989 195 L HA -0.165 4.174 4.340 -0.002 0.000 0.211 195 L C 1.440 178.164 176.870 -0.244 0.000 1.071 195 L CA 1.737 56.287 54.840 -0.482 0.000 0.749 195 L CB -0.228 41.485 42.059 -0.577 0.000 0.890 195 L HN 0.366 nan 8.230 nan 0.000 0.431 196 D N -0.696 119.621 120.400 -0.139 0.000 2.328 196 D HA -0.035 4.604 4.640 -0.002 0.000 0.221 196 D C 0.220 176.490 176.300 -0.050 0.000 1.072 196 D CA 0.124 54.111 54.000 -0.021 0.000 0.850 196 D CB -0.121 40.712 40.800 0.056 0.000 0.922 196 D HN 0.171 nan 8.370 nan 0.000 0.516 197 N N 0.885 119.517 118.700 -0.113 0.000 2.714 197 N HA -0.189 4.550 4.740 -0.002 0.000 0.253 197 N C -0.736 174.749 175.510 -0.041 0.000 1.024 197 N CA 0.213 53.216 53.050 -0.079 0.000 0.726 197 N CB -1.454 36.997 38.487 -0.060 0.000 0.908 197 N HN 0.275 nan 8.380 nan 0.000 0.542 198 L N 0.401 121.599 121.223 -0.042 0.000 2.417 198 L HA 0.216 4.555 4.340 -0.002 0.000 0.268 198 L C 1.406 178.245 176.870 -0.051 0.000 1.158 198 L CA -0.319 54.501 54.840 -0.033 0.000 0.819 198 L CB 0.784 42.827 42.059 -0.027 0.000 1.112 198 L HN 0.433 nan 8.230 nan 0.000 0.458 199 S N 0.992 116.657 115.700 -0.058 0.000 2.608 199 S HA 0.088 4.557 4.470 -0.002 0.000 0.261 199 S C 0.830 175.328 174.600 -0.171 0.000 1.314 199 S CA -0.620 57.524 58.200 -0.095 0.000 0.992 199 S CB 0.976 64.133 63.200 -0.071 0.000 0.935 199 S HN 0.671 nan 8.310 nan 0.000 0.564 200 E N 0.864 120.895 120.200 -0.282 0.000 2.085 200 E HA -0.170 4.179 4.350 -0.002 0.000 0.194 200 E C 2.388 178.828 176.600 -0.268 0.000 0.994 200 E CA 1.280 57.370 56.400 -0.518 0.000 0.801 200 E CB -0.549 28.760 29.700 -0.651 0.000 0.743 200 E HN 0.782 nan 8.360 nan 0.000 0.453 201 A N 1.854 124.585 122.820 -0.148 0.000 1.883 201 A HA -0.248 4.071 4.320 -0.002 0.000 0.217 201 A C 1.787 179.348 177.584 -0.039 0.000 1.186 201 A CA 1.954 53.950 52.037 -0.068 0.000 0.624 201 A CB -0.448 18.526 19.000 -0.043 0.000 0.822 201 A HN 0.103 nan 8.150 nan 0.000 0.444 202 D N -0.818 119.557 120.400 -0.041 0.000 2.144 202 D HA -0.088 4.551 4.640 -0.002 0.000 0.200 202 D C 1.941 178.242 176.300 0.001 0.000 0.978 202 D CA 1.260 55.253 54.000 -0.011 0.000 0.833 202 D CB -0.423 40.373 40.800 -0.007 0.000 0.961 202 D HN 0.192 nan 8.370 nan 0.000 0.470 203 V N 0.571 120.475 119.914 -0.016 0.000 2.548 203 V HA -0.135 3.984 4.120 -0.002 0.000 0.249 203 V C 2.263 178.395 176.094 0.062 0.000 1.055 203 V CA 0.968 63.283 62.300 0.025 0.000 1.065 203 V CB -0.187 31.661 31.823 0.042 0.000 0.681 203 V HN 0.159 nan 8.190 nan 0.000 0.462 204 L N -0.402 120.854 121.223 0.054 0.000 2.093 204 L HA -0.137 4.202 4.340 -0.002 0.000 0.208 204 L C 2.506 179.413 176.870 0.061 0.000 1.085 204 L CA 1.827 56.717 54.840 0.082 0.000 0.755 204 L CB -0.476 41.630 42.059 0.077 0.000 0.904 204 L HN 0.397 nan 8.230 nan 0.000 0.435 205 E N -0.178 120.048 120.200 0.043 0.000 2.285 205 E HA -0.089 4.260 4.350 -0.002 0.000 0.194 205 E C 0.555 177.182 176.600 0.045 0.000 0.997 205 E CA -0.145 56.279 56.400 0.040 0.000 0.845 205 E CB 0.172 29.891 29.700 0.031 0.000 0.782 205 E HN 0.125 nan 8.360 nan 0.000 0.491 206 L N 2.264 123.517 121.223 0.050 0.000 2.534 206 L HA -0.008 4.331 4.340 -0.002 0.000 0.271 206 L C -0.817 176.087 176.870 0.056 0.000 1.178 206 L CA 0.905 55.780 54.840 0.059 0.000 0.907 206 L CB 0.054 42.147 42.059 0.056 0.000 1.164 206 L HN -0.096 nan 8.230 nan 0.000 0.482 207 N N 5.621 124.352 118.700 0.052 0.000 2.682 207 N HA 0.389 5.128 4.740 -0.002 0.000 0.252 207 N C -0.979 174.546 175.510 0.025 0.000 1.081 207 N CA -0.426 52.643 53.050 0.032 0.000 0.844 207 N CB 0.786 39.280 38.487 0.013 0.000 1.167 207 N HN 0.526 nan 8.380 nan 0.000 0.523 208 I N 3.359 123.956 120.570 0.046 0.000 2.517 208 I HA 0.149 4.318 4.170 -0.002 0.000 0.285 208 I C -1.547 174.560 176.117 -0.016 0.000 1.106 208 I CA -1.494 59.847 61.300 0.069 0.000 1.402 208 I CB 0.231 38.288 38.000 0.095 0.000 1.399 208 I HN 0.229 nan 8.210 nan 0.000 0.535 209 P HA 0.068 nan 4.420 nan 0.000 0.272 209 P C -0.363 176.890 177.300 -0.077 0.000 1.230 209 P CA -0.331 62.694 63.100 -0.125 0.000 0.788 209 P CB 0.411 31.969 31.700 -0.237 0.000 0.949 210 T N -3.014 111.490 114.554 -0.082 0.000 2.869 210 T HA 0.449 4.798 4.350 -0.002 0.000 0.295 210 T C 1.092 175.758 174.700 -0.056 0.000 0.987 210 T CA 0.169 62.219 62.100 -0.083 0.000 1.109 210 T CB 0.101 68.917 68.868 -0.087 0.000 0.932 210 T HN 0.837 nan 8.240 nan 0.000 0.518 211 G N 1.628 110.404 108.800 -0.041 0.000 2.198 211 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.260 211 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.260 211 G C -0.046 174.846 174.900 -0.014 0.000 1.025 211 G CA 0.051 45.140 45.100 -0.019 0.000 0.769 211 G HN 1.215 nan 8.290 nan 0.000 0.507 212 V N 0.796 120.711 119.914 0.003 0.000 2.376 212 V HA 0.423 4.542 4.120 -0.002 0.000 0.287 212 V C -1.867 174.295 176.094 0.114 0.000 1.015 212 V CA -1.908 60.414 62.300 0.037 0.000 0.834 212 V CB 1.984 33.812 31.823 0.009 0.000 1.001 212 V HN 0.095 nan 8.190 nan 0.000 0.428 213 P HA 0.108 nan 4.420 nan 0.000 0.264 213 P C -0.747 176.556 177.300 0.004 0.000 1.193 213 P CA -0.113 62.995 63.100 0.013 0.000 0.763 213 P CB 0.496 32.164 31.700 -0.053 0.000 0.810 214 L N 5.907 127.091 121.223 -0.066 0.000 2.295 214 L HA 0.348 4.687 4.340 -0.002 0.000 0.281 214 L C -1.043 175.704 176.870 -0.205 0.000 1.018 214 L CA -0.441 54.244 54.840 -0.257 0.000 0.841 214 L CB 1.033 42.969 42.059 -0.204 0.000 1.218 214 L HN 0.020 nan 8.230 nan 0.000 0.424 215 V N 6.147 125.806 119.914 -0.425 0.000 2.407 215 V HA 0.339 4.458 4.120 -0.002 0.000 0.278 215 V C -0.623 175.287 176.094 -0.307 0.000 1.037 215 V CA -0.365 61.709 62.300 -0.376 0.000 0.900 215 V CB 0.831 32.213 31.823 -0.736 0.000 0.983 215 V HN 0.587 nan 8.190 nan 0.000 0.459 216 Y N 2.627 122.877 120.300 -0.084 0.000 2.335 216 Y HA 0.415 4.964 4.550 -0.002 0.000 0.338 216 Y C 0.604 176.575 175.900 0.119 0.000 0.977 216 Y CA -0.490 57.629 58.100 0.032 0.000 1.114 216 Y CB 1.639 40.123 38.460 0.040 0.000 1.182 216 Y HN 0.610 nan 8.280 nan 0.000 0.463 217 E N 5.172 125.513 120.200 0.234 0.000 2.146 217 E HA 0.433 4.782 4.350 -0.002 0.000 0.282 217 E C -1.177 175.569 176.600 0.243 0.000 0.989 217 E CA -0.391 56.150 56.400 0.235 0.000 0.799 217 E CB 1.146 30.964 29.700 0.196 0.000 1.088 217 E HN 0.491 nan 8.360 nan 0.000 0.397 218 L N 2.828 124.212 121.223 0.268 0.000 2.342 218 L HA 0.378 4.717 4.340 -0.002 0.000 0.271 218 L C 0.243 177.239 176.870 0.210 0.000 1.008 218 L CA -1.217 53.788 54.840 0.275 0.000 0.818 218 L CB 1.239 43.512 42.059 0.357 0.000 1.296 218 L HN 0.557 nan 8.230 nan 0.000 0.427 219 D N 0.204 120.706 120.400 0.170 0.000 2.440 219 D HA -0.018 4.621 4.640 -0.002 0.000 0.269 219 D C 0.896 177.286 176.300 0.150 0.000 1.249 219 D CA -0.435 53.623 54.000 0.096 0.000 1.055 219 D CB 0.396 41.242 40.800 0.077 0.000 1.104 219 D HN 0.720 nan 8.370 nan 0.000 0.561 220 E N -0.628 119.621 120.200 0.082 0.000 2.267 220 E HA -0.233 4.116 4.350 -0.002 0.000 0.197 220 E C 0.373 177.109 176.600 0.226 0.000 0.998 220 E CA 0.891 57.383 56.400 0.153 0.000 0.830 220 E CB -0.446 29.295 29.700 0.068 0.000 0.751 220 E HN 0.301 nan 8.360 nan 0.000 0.491 221 N N 0.816 119.623 118.700 0.178 0.000 2.268 221 N HA 0.164 4.903 4.740 -0.002 0.000 0.204 221 N C 0.226 175.859 175.510 0.205 0.000 1.124 221 N CA 0.196 53.347 53.050 0.167 0.000 0.838 221 N CB 0.610 39.171 38.487 0.124 0.000 0.994 221 N HN 0.207 nan 8.380 nan 0.000 0.489 222 L N -0.854 120.523 121.223 0.256 0.000 4.232 222 L HA -0.263 4.076 4.340 -0.002 0.000 0.415 222 L C 0.411 177.421 176.870 0.233 0.000 1.168 222 L CA 0.694 55.706 54.840 0.287 0.000 0.966 222 L CB -1.477 40.775 42.059 0.322 0.000 2.052 222 L HN 0.188 nan 8.230 nan 0.000 0.887 223 K N 1.929 122.436 120.400 0.177 0.000 2.297 223 K HA 0.347 4.665 4.320 -0.002 0.000 0.286 223 K C -2.152 174.540 176.600 0.153 0.000 1.053 223 K CA -1.645 54.718 56.287 0.127 0.000 0.940 223 K CB 0.997 33.554 32.500 0.096 0.000 1.019 223 K HN -0.234 nan 8.250 nan 0.000 0.475 224 P HA -0.029 nan 4.420 nan 0.000 0.265 224 P C 0.063 177.452 177.300 0.148 0.000 1.193 224 P CA 0.328 63.560 63.100 0.220 0.000 0.765 224 P CB 0.539 32.417 31.700 0.296 0.000 0.823 225 I N 2.496 123.148 120.570 0.137 0.000 2.556 225 I HA 0.035 4.204 4.170 -0.002 0.000 0.251 225 I C 1.225 177.377 176.117 0.060 0.000 1.105 225 I CA 1.026 62.378 61.300 0.086 0.000 1.436 225 I CB -0.140 37.907 38.000 0.078 0.000 1.139 225 I HN 0.380 nan 8.210 nan 0.000 0.438 226 K N 1.067 121.505 120.400 0.064 0.000 2.578 226 K HA 0.361 4.680 4.320 -0.002 0.000 0.287 226 K C -1.352 175.206 176.600 -0.070 0.000 1.010 226 K CA -0.780 55.500 56.287 -0.012 0.000 0.889 226 K CB 2.143 34.643 32.500 0.000 0.000 1.514 226 K HN 0.112 nan 8.250 nan 0.000 0.424 227 H N -0.919 118.008 119.070 -0.238 0.000 2.851 227 H HA 0.578 5.133 4.556 -0.002 0.000 0.372 227 H C -1.608 173.589 175.328 -0.218 0.000 1.158 227 H CA -0.683 55.042 56.048 -0.538 0.000 1.159 227 H CB 1.780 30.713 29.762 -1.381 0.000 1.757 227 H HN 0.796 nan 8.280 nan 0.000 0.546 228 Y N -0.072 120.087 120.300 -0.235 0.000 2.638 228 Y HA 0.539 5.088 4.550 -0.002 0.000 0.335 228 Y C -2.241 173.533 175.900 -0.208 0.000 1.155 228 Y CA -1.485 56.517 58.100 -0.162 0.000 1.046 228 Y CB 0.850 39.275 38.460 -0.058 0.000 1.303 228 Y HN 0.487 nan 8.280 nan 0.000 0.460 229 Y N 1.595 122.000 120.300 0.176 0.000 2.361 229 Y HA 0.539 5.088 4.550 -0.002 0.000 0.332 229 Y C -0.077 175.936 175.900 0.187 0.000 1.101 229 Y CA -1.043 57.110 58.100 0.088 0.000 1.137 229 Y CB 1.672 40.166 38.460 0.057 0.000 1.207 229 Y HN 0.558 nan 8.280 nan 0.000 0.463 230 L N 5.096 126.479 121.223 0.266 0.000 2.389 230 L HA 0.571 4.910 4.340 -0.002 0.000 0.265 230 L C -0.036 176.833 176.870 -0.001 0.000 1.167 230 L CA -0.021 54.979 54.840 0.267 0.000 1.045 230 L CB -0.953 41.295 42.059 0.315 0.000 1.351 230 L HN 0.618 nan 8.230 nan 0.000 0.419 231 L N 0.000 121.226 121.223 0.005 0.000 2.949 231 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 231 L CA 0.000 54.750 54.840 -0.150 0.000 0.813 231 L CB 0.000 41.986 42.059 -0.121 0.000 0.961 231 L HN 0.000 nan 8.230 nan 0.000 0.502