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 2b9u_1_L DATA FIRST_RESID 1 DATA SEQUENCE MPFEFENLGM GIILIKPKVF PDKRGFFLEV FKSEDFTKMR IPNVIQTNMS DATA SEQUENCE FSRKGVVRGL HYQRTPKEQG KIIFVPKGRI LDVAVDVRKS SPTFGKYVKA DATA SEQUENCE ELNEENHYML WIPPGFAHGF QALEDSIVIY FITHNEYSPP HERcISYSYI DATA SEQUENCE DWPIKEVIIS DKDLQcPSLE KAEVFD 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 0.000 176.288 176.300 -0.020 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.619 32.600 0.031 0.000 1.302 2 P HA 0.315 nan 4.420 nan 0.000 0.215 2 P C -0.163 176.987 177.300 -0.250 0.000 1.144 2 P CA 0.805 63.734 63.100 -0.285 0.000 0.874 2 P CB 0.195 31.516 31.700 -0.631 0.000 0.796 3 F N 1.332 121.359 119.950 0.129 0.000 2.411 3 F HA 0.303 4.808 4.527 -0.038 0.000 0.350 3 F C 0.951 176.841 175.800 0.150 0.000 1.114 3 F CA -0.942 57.148 58.000 0.151 0.000 1.135 3 F CB 0.518 39.633 39.000 0.192 0.000 1.120 3 F HN -0.168 nan 8.300 nan 0.000 0.495 4 E N 3.249 123.615 120.200 0.277 0.000 2.301 4 E HA 0.433 4.761 4.350 -0.037 0.000 0.275 4 E C -0.924 175.793 176.600 0.195 0.000 1.030 4 E CA -0.474 56.010 56.400 0.139 0.000 0.852 4 E CB 1.089 30.808 29.700 0.030 0.000 1.060 4 E HN 0.473 nan 8.360 nan 0.000 0.401 5 F N -0.405 119.554 119.950 0.015 0.000 2.620 5 F HA 0.629 5.133 4.527 -0.038 0.000 0.320 5 F C -0.809 174.952 175.800 -0.065 0.000 1.069 5 F CA -1.097 56.877 58.000 -0.044 0.000 0.953 5 F CB 1.462 40.431 39.000 -0.053 0.000 1.322 5 F HN 0.281 nan 8.300 nan 0.000 0.479 6 E N 1.515 121.754 120.200 0.066 0.000 2.274 6 E HA 0.314 4.642 4.350 -0.037 0.000 0.269 6 E C -1.739 174.927 176.600 0.110 0.000 0.891 6 E CA -0.800 55.588 56.400 -0.020 0.000 0.784 6 E CB 1.204 30.845 29.700 -0.098 0.000 1.225 6 E HN 0.855 nan 8.360 nan 0.000 0.412 7 N N 4.257 123.044 118.700 0.145 0.000 2.475 7 N HA 0.108 4.827 4.740 -0.037 0.000 0.267 7 N C 0.488 176.019 175.510 0.035 0.000 1.169 7 N CA 0.165 53.282 53.050 0.111 0.000 0.947 7 N CB 0.823 39.384 38.487 0.123 0.000 1.061 7 N HN 0.451 nan 8.380 nan 0.000 0.466 8 L N 1.808 123.037 121.223 0.009 0.000 2.640 8 L HA 0.352 4.670 4.340 -0.037 0.000 0.230 8 L C 0.839 177.696 176.870 -0.022 0.000 1.123 8 L CA -0.269 54.562 54.840 -0.015 0.000 0.900 8 L CB -0.518 41.525 42.059 -0.027 0.000 1.146 8 L HN 0.776 nan 8.230 nan 0.000 0.484 9 G N -0.420 108.373 108.800 -0.012 0.000 2.674 9 G HA2 -0.126 3.812 3.960 -0.037 0.000 0.686 9 G HA3 -0.126 3.812 3.960 -0.037 0.000 0.686 9 G C 0.080 174.979 174.900 -0.001 0.000 1.195 9 G CA -0.417 44.681 45.100 -0.003 0.000 0.776 9 G HN 0.117 nan 8.290 nan 0.000 0.654 10 M N -0.431 119.198 119.600 0.049 0.000 2.872 10 M HA -0.224 4.234 4.480 -0.037 0.000 0.183 10 M C 1.821 178.183 176.300 0.104 0.000 0.631 10 M CA 2.263 57.645 55.300 0.136 0.000 0.672 10 M CB -1.573 31.194 32.600 0.278 0.000 2.432 10 M HN 2.956 nan 8.290 nan 0.000 0.376 11 G N -0.164 108.650 108.800 0.022 0.000 2.157 11 G HA2 -0.222 3.716 3.960 -0.037 0.000 0.248 11 G HA3 -0.222 3.716 3.960 -0.037 0.000 0.248 11 G C -0.012 174.832 174.900 -0.093 0.000 0.979 11 G CA 0.064 45.171 45.100 0.012 0.000 0.650 11 G HN 0.507 nan 8.290 nan 0.000 0.529 12 I N 1.377 121.823 120.570 -0.206 0.000 2.496 12 I HA 0.406 4.554 4.170 -0.037 0.000 0.285 12 I C 0.816 176.895 176.117 -0.063 0.000 1.080 12 I CA -0.225 60.913 61.300 -0.269 0.000 1.404 12 I CB 0.790 38.600 38.000 -0.317 0.000 1.403 12 I HN 0.055 nan 8.210 nan 0.000 0.539 13 I N 6.742 127.323 120.570 0.017 0.000 2.466 13 I HA 0.244 4.392 4.170 -0.037 0.000 0.289 13 I C -0.542 175.592 176.117 0.029 0.000 1.026 13 I CA -0.881 60.454 61.300 0.059 0.000 1.078 13 I CB 2.326 40.355 38.000 0.047 0.000 1.249 13 I HN 0.288 nan 8.210 nan 0.000 0.429 14 L N 8.099 129.329 121.223 0.011 0.000 2.260 14 L HA 0.512 4.830 4.340 -0.037 0.000 0.289 14 L C -0.622 176.224 176.870 -0.041 0.000 1.057 14 L CA 0.202 55.021 54.840 -0.035 0.000 0.811 14 L CB 0.517 42.513 42.059 -0.104 0.000 1.184 14 L HN 0.382 nan 8.230 nan 0.000 0.429 15 I N 5.362 125.922 120.570 -0.017 0.000 2.359 15 I HA 0.349 4.498 4.170 -0.037 0.000 0.294 15 I C -0.141 176.021 176.117 0.073 0.000 0.987 15 I CA -0.335 60.984 61.300 0.032 0.000 1.225 15 I CB 1.058 39.050 38.000 -0.013 0.000 1.366 15 I HN 0.497 nan 8.210 nan 0.000 0.466 16 K N 6.994 127.468 120.400 0.124 0.000 2.530 16 K HA 0.422 4.720 4.320 -0.037 0.000 0.230 16 K C -2.639 174.166 176.600 0.342 0.000 1.002 16 K CA -1.636 54.764 56.287 0.187 0.000 1.014 16 K CB 1.004 33.483 32.500 -0.035 0.000 1.286 16 K HN 0.203 nan 8.250 nan 0.000 0.480 17 P HA 0.073 nan 4.420 nan 0.000 0.274 17 P C -0.915 176.500 177.300 0.191 0.000 1.237 17 P CA -0.612 62.712 63.100 0.373 0.000 0.793 17 P CB 0.697 32.620 31.700 0.371 0.000 0.977 18 K N 1.222 121.661 120.400 0.066 0.000 2.240 18 K HA 0.401 4.699 4.320 -0.037 0.000 0.271 18 K C -1.058 175.413 176.600 -0.215 0.000 1.018 18 K CA -0.670 55.557 56.287 -0.100 0.000 0.874 18 K CB 0.512 32.924 32.500 -0.146 0.000 1.098 18 K HN 0.151 nan 8.250 nan 0.000 0.458 19 V N 4.814 124.543 119.914 -0.308 0.000 2.539 19 V HA 0.422 4.521 4.120 -0.037 0.000 0.292 19 V C -0.627 175.192 176.094 -0.457 0.000 1.045 19 V CA -0.687 61.460 62.300 -0.255 0.000 0.945 19 V CB 0.937 32.611 31.823 -0.249 0.000 0.993 19 V HN 0.585 nan 8.190 nan 0.000 0.464 20 F N 5.065 125.100 119.950 0.141 0.000 2.430 20 F HA 0.494 5.005 4.527 -0.026 0.000 0.362 20 F C -2.168 173.764 175.800 0.219 0.000 1.103 20 F CA -2.215 55.883 58.000 0.163 0.000 1.045 20 F CB 1.779 40.884 39.000 0.176 0.000 1.276 20 F HN 0.320 nan 8.300 nan 0.000 0.444 21 P HA 0.330 nan 4.420 nan 0.000 0.284 21 P C -1.205 176.231 177.300 0.226 0.000 1.258 21 P CA -0.190 63.075 63.100 0.276 0.000 0.824 21 P CB 2.304 34.107 31.700 0.172 0.000 1.038 22 D N 0.297 120.814 120.400 0.197 0.000 2.825 22 D HA 0.094 4.712 4.640 -0.037 0.000 0.327 22 D C 0.858 177.221 176.300 0.104 0.000 1.277 22 D CA -0.724 53.355 54.000 0.131 0.000 0.950 22 D CB 0.268 41.133 40.800 0.109 0.000 1.438 22 D HN 0.308 nan 8.370 nan 0.000 0.526 23 K N -0.061 120.382 120.400 0.072 0.000 2.211 23 K HA -0.073 4.225 4.320 -0.037 0.000 0.204 23 K C 1.559 178.189 176.600 0.050 0.000 1.047 23 K CA 0.922 57.243 56.287 0.056 0.000 0.935 23 K CB -0.051 32.472 32.500 0.039 0.000 0.728 23 K HN 0.212 nan 8.250 nan 0.000 0.452 24 R N 0.427 120.956 120.500 0.048 0.000 2.153 24 R HA 0.087 4.405 4.340 -0.037 0.000 0.218 24 R C 1.225 177.540 176.300 0.025 0.000 1.072 24 R CA 0.813 56.930 56.100 0.030 0.000 0.990 24 R CB 0.236 30.548 30.300 0.021 0.000 0.889 24 R HN 0.540 nan 8.270 nan 0.000 0.452 25 G N -0.047 108.789 108.800 0.061 0.000 2.011 25 G HA2 0.010 3.948 3.960 -0.037 0.000 0.054 25 G HA3 0.010 3.948 3.960 -0.037 0.000 0.054 25 G C -1.224 173.797 174.900 0.202 0.000 0.853 25 G CA -0.277 44.857 45.100 0.056 0.000 1.135 25 G HN 0.215 nan 8.290 nan 0.000 0.372 26 F N -1.433 118.597 119.950 0.133 0.000 2.741 26 F HA 0.896 5.400 4.527 -0.038 0.000 0.313 26 F C -1.614 174.327 175.800 0.236 0.000 1.153 26 F CA -1.957 56.146 58.000 0.172 0.000 0.931 26 F CB 1.602 40.680 39.000 0.131 0.000 1.335 26 F HN 0.732 nan 8.300 nan 0.000 0.460 27 F N 2.733 122.923 119.950 0.400 0.000 2.588 27 F HA 0.844 5.350 4.527 -0.035 0.000 0.310 27 F C -1.804 174.209 175.800 0.354 0.000 1.082 27 F CA -1.193 56.973 58.000 0.277 0.000 0.929 27 F CB 2.119 41.215 39.000 0.160 0.000 1.254 27 F HN 0.808 nan 8.300 nan 0.000 0.455 28 L N 1.392 122.344 121.223 -0.451 0.000 2.506 28 L HA 0.628 4.947 4.340 -0.037 0.000 0.257 28 L C -1.651 174.940 176.870 -0.465 0.000 0.964 28 L CA -0.926 53.788 54.840 -0.211 0.000 0.836 28 L CB 2.267 44.271 42.059 -0.092 0.000 1.384 28 L HN 0.559 nan 8.230 nan 0.000 0.410 29 E N 1.616 121.734 120.200 -0.136 0.000 2.180 29 E HA 0.221 4.549 4.350 -0.037 0.000 0.283 29 E C 0.497 177.114 176.600 0.028 0.000 1.061 29 E CA -0.498 55.847 56.400 -0.092 0.000 0.861 29 E CB 2.239 31.928 29.700 -0.018 0.000 1.056 29 E HN 0.573 nan 8.360 nan 0.000 0.407 30 V N 4.459 124.339 119.914 -0.057 0.000 2.255 30 V HA -0.068 4.030 4.120 -0.037 0.000 0.243 30 V C 0.497 176.706 176.094 0.192 0.000 1.038 30 V CA 1.429 63.702 62.300 -0.045 0.000 1.008 30 V CB -0.547 31.093 31.823 -0.304 0.000 0.645 30 V HN 0.661 nan 8.190 nan 0.000 0.449 31 F N -2.105 117.720 119.950 -0.208 0.000 2.719 31 F HA 0.690 5.202 4.527 -0.024 0.000 0.309 31 F C -1.190 174.443 175.800 -0.278 0.000 1.138 31 F CA -1.658 56.166 58.000 -0.294 0.000 0.943 31 F CB 1.276 39.483 39.000 -1.322 0.000 1.304 31 F HN -0.290 nan 8.300 nan 0.000 0.445 32 K N 1.177 121.532 120.400 -0.076 0.000 2.221 32 K HA 0.405 4.703 4.320 -0.037 0.000 0.258 32 K C 0.473 176.993 176.600 -0.133 0.000 0.944 32 K CA -0.293 55.894 56.287 -0.167 0.000 0.823 32 K CB 2.041 34.570 32.500 0.050 0.000 1.113 32 K HN 0.809 nan 8.250 nan 0.000 0.431 33 S N 0.930 116.534 115.700 -0.160 0.000 2.399 33 S HA -0.192 4.256 4.470 -0.037 0.000 0.231 33 S C 1.773 176.393 174.600 0.033 0.000 1.022 33 S CA 1.164 59.352 58.200 -0.021 0.000 0.983 33 S CB -0.080 63.105 63.200 -0.025 0.000 0.803 33 S HN 0.683 nan 8.310 nan 0.000 0.480 34 E N 1.815 122.025 120.200 0.018 0.000 2.106 34 E HA -0.098 4.230 4.350 -0.037 0.000 0.192 34 E C 1.422 178.065 176.600 0.072 0.000 0.984 34 E CA 1.367 57.787 56.400 0.034 0.000 0.806 34 E CB -0.418 29.294 29.700 0.020 0.000 0.750 34 E HN 0.484 nan 8.360 nan 0.000 0.458 35 D N -0.488 119.989 120.400 0.129 0.000 2.097 35 D HA -0.159 4.459 4.640 -0.037 0.000 0.195 35 D C 1.578 177.988 176.300 0.184 0.000 0.989 35 D CA 0.836 54.958 54.000 0.204 0.000 0.827 35 D CB -0.317 40.738 40.800 0.426 0.000 0.966 35 D HN 0.215 nan 8.370 nan 0.000 0.456 36 F N 1.432 121.300 119.950 -0.136 0.000 2.171 36 F HA -0.131 4.379 4.527 -0.029 0.000 0.300 36 F C 2.615 178.251 175.800 -0.273 0.000 1.090 36 F CA 0.862 58.684 58.000 -0.296 0.000 1.293 36 F CB -1.195 37.604 39.000 -0.334 0.000 1.013 36 F HN -0.064 nan 8.300 nan 0.000 0.486 37 T N -0.168 114.398 114.554 0.020 0.000 2.720 37 T HA -0.220 4.108 4.350 -0.037 0.000 0.268 37 T C 2.029 176.679 174.700 -0.084 0.000 1.037 37 T CA 1.435 63.504 62.100 -0.051 0.000 1.144 37 T CB -0.231 68.626 68.868 -0.019 0.000 0.864 37 T HN 0.223 nan 8.240 nan 0.000 0.444 38 K N 0.439 120.803 120.400 -0.059 0.000 2.152 38 K HA 0.030 4.328 4.320 -0.037 0.000 0.206 38 K C 1.710 178.214 176.600 -0.161 0.000 1.048 38 K CA 0.917 57.158 56.287 -0.076 0.000 0.933 38 K CB -0.096 32.385 32.500 -0.032 0.000 0.721 38 K HN 0.277 nan 8.250 nan 0.000 0.447 39 M N 0.290 119.737 119.600 -0.255 0.000 2.563 39 M HA 0.083 4.541 4.480 -0.037 0.000 0.231 39 M C -0.114 175.944 176.300 -0.403 0.000 1.136 39 M CA 0.545 55.600 55.300 -0.410 0.000 1.026 39 M CB -0.364 31.874 32.600 -0.603 0.000 1.597 39 M HN 0.113 nan 8.290 nan 0.000 0.495 40 R N -0.289 120.032 120.500 -0.298 0.000 3.878 40 R HA -0.158 4.160 4.340 -0.037 0.000 0.330 40 R C -0.472 175.600 176.300 -0.380 0.000 1.186 40 R CA 0.410 56.365 56.100 -0.242 0.000 0.885 40 R CB -2.600 27.615 30.300 -0.141 0.000 1.377 40 R HN 0.330 nan 8.270 nan 0.000 0.523 41 I N 2.868 123.054 120.570 -0.640 0.000 2.337 41 I HA 0.184 4.332 4.170 -0.037 0.000 0.291 41 I C -1.228 174.621 176.117 -0.448 0.000 1.046 41 I CA -1.976 58.740 61.300 -0.973 0.000 1.324 41 I CB 0.534 37.619 38.000 -1.525 0.000 1.409 41 I HN -0.134 nan 8.210 nan 0.000 0.494 42 P HA 0.106 nan 4.420 nan 0.000 0.286 42 P C -0.759 176.505 177.300 -0.060 0.000 1.293 42 P CA -0.544 62.463 63.100 -0.155 0.000 0.770 42 P CB 0.457 32.026 31.700 -0.217 0.000 1.206 43 N N -0.974 117.714 118.700 -0.020 0.000 2.492 43 N HA 0.098 4.816 4.740 -0.037 0.000 0.260 43 N C -0.501 175.072 175.510 0.105 0.000 1.215 43 N CA -0.106 52.972 53.050 0.047 0.000 0.923 43 N CB -0.182 38.323 38.487 0.030 0.000 1.092 43 N HN 0.075 nan 8.380 nan 0.000 0.448 44 V N 3.631 123.644 119.914 0.164 0.000 2.470 44 V HA 0.038 4.137 4.120 -0.037 0.000 0.276 44 V C 1.336 177.543 176.094 0.189 0.000 1.040 44 V CA -0.136 62.303 62.300 0.231 0.000 1.008 44 V CB 0.105 32.125 31.823 0.329 0.000 0.990 44 V HN 0.559 nan 8.190 nan 0.000 0.477 45 I N 1.948 122.631 120.570 0.188 0.000 4.139 45 I HA 0.406 4.554 4.170 -0.037 0.000 0.335 45 I C 0.433 176.643 176.117 0.156 0.000 1.327 45 I CA 0.393 61.781 61.300 0.147 0.000 1.112 45 I CB -0.046 38.025 38.000 0.118 0.000 1.058 45 I HN 0.634 nan 8.210 nan 0.000 0.396 46 Q N 0.505 120.421 119.800 0.195 0.000 2.320 46 Q HA 0.593 4.911 4.340 -0.037 0.000 0.272 46 Q C -1.493 174.636 176.000 0.215 0.000 1.023 46 Q CA -0.420 55.491 55.803 0.179 0.000 0.855 46 Q CB 2.150 30.985 28.738 0.162 0.000 1.367 46 Q HN 0.241 nan 8.270 nan 0.000 0.406 47 T N 3.324 117.986 114.554 0.179 0.000 2.812 47 T HA 0.553 4.881 4.350 -0.037 0.000 0.282 47 T C -0.892 173.859 174.700 0.086 0.000 0.990 47 T CA -0.727 61.466 62.100 0.154 0.000 0.960 47 T CB 0.779 69.764 68.868 0.195 0.000 0.948 47 T HN 0.478 nan 8.240 nan 0.000 0.438 48 N N 2.212 120.956 118.700 0.074 0.000 2.402 48 N HA 0.722 5.441 4.740 -0.037 0.000 0.294 48 N C -0.987 174.639 175.510 0.193 0.000 1.203 48 N CA -0.813 52.268 53.050 0.051 0.000 0.838 48 N CB 2.005 40.408 38.487 -0.142 0.000 1.306 48 N HN 0.588 nan 8.380 nan 0.000 0.510 49 M N 0.424 120.131 119.600 0.179 0.000 2.433 49 M HA 0.448 4.906 4.480 -0.037 0.000 0.290 49 M C -1.384 175.082 176.300 0.277 0.000 1.173 49 M CA -0.401 55.052 55.300 0.255 0.000 0.905 49 M CB 1.575 34.260 32.600 0.142 0.000 1.692 49 M HN 0.703 nan 8.290 nan 0.000 0.462 50 S N 2.660 118.585 115.700 0.376 0.000 2.599 50 S HA 0.786 5.234 4.470 -0.037 0.000 0.294 50 S C -1.304 173.470 174.600 0.290 0.000 1.094 50 S CA -0.726 57.667 58.200 0.322 0.000 0.931 50 S CB 2.000 65.455 63.200 0.426 0.000 1.093 50 S HN 0.634 nan 8.310 nan 0.000 0.488 51 F N 1.302 121.321 119.950 0.116 0.000 2.495 51 F HA 0.765 5.270 4.527 -0.037 0.000 0.327 51 F C -0.787 175.067 175.800 0.091 0.000 1.103 51 F CA -0.345 57.702 58.000 0.080 0.000 0.949 51 F CB 1.942 40.970 39.000 0.046 0.000 1.142 51 F HN 0.686 nan 8.300 nan 0.000 0.457 52 S N 5.468 120.687 115.700 -0.802 0.000 2.614 52 S HA 0.482 4.930 4.470 -0.037 0.000 0.288 52 S C -0.893 173.247 174.600 -0.766 0.000 1.137 52 S CA -1.045 56.819 58.200 -0.560 0.000 0.992 52 S CB 1.633 64.763 63.200 -0.116 0.000 1.026 52 S HN 0.804 nan 8.310 nan 0.000 0.486 53 R N 1.703 121.869 120.500 -0.557 0.000 2.641 53 R HA 0.315 4.633 4.340 -0.037 0.000 0.269 53 R C -0.084 176.092 176.300 -0.206 0.000 1.074 53 R CA -0.663 55.238 56.100 -0.332 0.000 1.133 53 R CB 0.511 30.721 30.300 -0.149 0.000 1.029 53 R HN 0.527 nan 8.270 nan 0.000 0.488 54 K N 0.801 121.124 120.400 -0.129 0.000 2.530 54 K HA -0.096 4.202 4.320 -0.037 0.000 0.280 54 K C 0.704 177.245 176.600 -0.099 0.000 1.004 54 K CA 1.665 57.898 56.287 -0.089 0.000 1.071 54 K CB -0.061 32.411 32.500 -0.047 0.000 0.876 54 K HN 0.905 nan 8.250 nan 0.000 0.487 55 G N 2.048 110.786 108.800 -0.103 0.000 2.241 55 G HA2 -0.260 3.678 3.960 -0.037 0.000 0.244 55 G HA3 -0.260 3.678 3.960 -0.037 0.000 0.244 55 G C 0.048 174.822 174.900 -0.210 0.000 0.998 55 G CA 0.029 45.053 45.100 -0.125 0.000 0.621 55 G HN 0.583 nan 8.290 nan 0.000 0.519 56 V N 1.369 121.146 119.914 -0.228 0.000 2.599 56 V HA 0.366 4.464 4.120 -0.037 0.000 0.300 56 V C 0.837 176.655 176.094 -0.461 0.000 1.034 56 V CA 0.315 62.429 62.300 -0.310 0.000 1.115 56 V CB 1.529 33.189 31.823 -0.273 0.000 0.934 56 V HN 0.357 nan 8.190 nan 0.000 0.485 57 V N 7.192 126.752 119.914 -0.590 0.000 2.448 57 V HA 0.536 4.635 4.120 -0.037 0.000 0.295 57 V C 0.051 175.708 176.094 -0.729 0.000 1.025 57 V CA -0.762 61.037 62.300 -0.835 0.000 0.859 57 V CB 1.758 32.965 31.823 -1.026 0.000 0.988 57 V HN 0.846 nan 8.190 nan 0.000 0.431 58 R N 3.073 123.042 120.500 -0.885 0.000 2.480 58 R HA 0.828 5.146 4.340 -0.037 0.000 0.306 58 R C 0.154 176.055 176.300 -0.665 0.000 0.958 58 R CA -0.332 55.371 56.100 -0.661 0.000 0.861 58 R CB 2.128 32.056 30.300 -0.618 0.000 1.171 58 R HN 1.048 nan 8.270 nan 0.000 0.445 59 G N 1.710 110.107 108.800 -0.672 0.000 2.357 59 G HA2 0.042 3.980 3.960 -0.037 0.000 0.289 59 G HA3 0.042 3.980 3.960 -0.037 0.000 0.289 59 G C -1.735 172.921 174.900 -0.406 0.000 1.302 59 G CA -1.152 43.453 45.100 -0.825 0.000 0.936 59 G HN 0.331 nan 8.290 nan 0.000 0.513 60 L N 1.796 122.934 121.223 -0.141 0.000 2.265 60 L HA 0.513 4.831 4.340 -0.037 0.000 0.289 60 L C -0.255 176.667 176.870 0.086 0.000 1.033 60 L CA -0.992 53.802 54.840 -0.077 0.000 0.814 60 L CB 1.219 43.335 42.059 0.095 0.000 1.203 60 L HN 0.470 nan 8.230 nan 0.000 0.423 61 H N 3.235 122.432 119.070 0.212 0.000 2.479 61 H HA 0.615 5.148 4.556 -0.037 0.000 0.335 61 H C -0.895 174.645 175.328 0.353 0.000 1.142 61 H CA -0.579 55.586 56.048 0.194 0.000 1.234 61 H CB 1.741 31.588 29.762 0.141 0.000 1.503 61 H HN 0.515 nan 8.280 nan 0.000 0.510 62 Y N -1.343 119.140 120.300 0.305 0.000 2.624 62 Y HA 0.454 4.982 4.550 -0.037 0.000 0.334 62 Y C -1.308 174.743 175.900 0.252 0.000 1.155 62 Y CA -1.095 57.167 58.100 0.270 0.000 1.046 62 Y CB 1.296 39.916 38.460 0.267 0.000 1.316 62 Y HN 0.402 nan 8.280 nan 0.000 0.457 63 Q N 2.527 122.548 119.800 0.368 0.000 2.333 63 Q HA 0.507 4.825 4.340 -0.037 0.000 0.267 63 Q C -0.949 175.271 176.000 0.367 0.000 1.012 63 Q CA -1.271 54.682 55.803 0.249 0.000 0.824 63 Q CB 2.666 31.506 28.738 0.170 0.000 1.290 63 Q HN 0.835 nan 8.270 nan 0.000 0.449 64 R N 0.388 120.995 120.500 0.179 0.000 2.560 64 R HA 0.438 4.756 4.340 -0.037 0.000 0.270 64 R C -0.380 175.826 176.300 -0.155 0.000 1.074 64 R CA -0.659 55.329 56.100 -0.187 0.000 1.140 64 R CB 0.128 30.323 30.300 -0.174 0.000 1.073 64 R HN 0.267 nan 8.270 nan 0.000 0.527 65 T N 3.049 117.376 114.554 -0.378 0.000 2.946 65 T HA 0.027 4.355 4.350 -0.037 0.000 0.312 65 T C -1.330 173.345 174.700 -0.042 0.000 1.066 65 T CA -0.615 61.396 62.100 -0.148 0.000 1.138 65 T CB 0.444 69.215 68.868 -0.162 0.000 1.014 65 T HN 0.604 nan 8.240 nan 0.000 0.544 66 P HA 0.153 nan 4.420 nan 0.000 0.255 66 P C 0.312 177.560 177.300 -0.087 0.000 1.301 66 P CA 0.274 63.361 63.100 -0.022 0.000 0.817 66 P CB 0.388 32.089 31.700 0.001 0.000 1.259 67 K N 1.033 121.329 120.400 -0.173 0.000 2.618 67 K HA 0.093 4.391 4.320 -0.037 0.000 0.207 67 K C 0.800 177.386 176.600 -0.023 0.000 1.058 67 K CA -0.071 56.072 56.287 -0.240 0.000 1.086 67 K CB 0.697 32.750 32.500 -0.744 0.000 0.827 67 K HN 0.342 nan 8.250 nan 0.000 0.481 68 E N 1.374 121.619 120.200 0.075 0.000 2.458 68 E HA -0.069 4.259 4.350 -0.037 0.000 0.264 68 E C -0.689 175.981 176.600 0.117 0.000 1.097 68 E CA 0.592 57.112 56.400 0.200 0.000 0.973 68 E CB 0.670 30.548 29.700 0.298 0.000 0.963 68 E HN 0.091 nan 8.360 nan 0.000 0.451 69 Q N 0.321 120.171 119.800 0.083 0.000 2.315 69 Q HA 0.545 4.863 4.340 -0.037 0.000 0.273 69 Q C -0.554 175.420 176.000 -0.044 0.000 1.053 69 Q CA -0.747 55.102 55.803 0.078 0.000 0.817 69 Q CB 2.419 31.255 28.738 0.164 0.000 1.326 69 Q HN 0.766 nan 8.270 nan 0.000 0.423 70 G N 1.615 110.453 108.800 0.062 0.000 2.437 70 G HA2 0.647 4.585 3.960 -0.037 0.000 0.319 70 G HA3 0.647 4.585 3.960 -0.037 0.000 0.319 70 G C -0.889 174.075 174.900 0.106 0.000 1.158 70 G CA -0.339 44.732 45.100 -0.049 0.000 0.899 70 G HN 0.365 nan 8.290 nan 0.000 0.502 71 K N 0.192 120.524 120.400 -0.113 0.000 2.513 71 K HA 0.403 4.701 4.320 -0.037 0.000 0.251 71 K C -1.422 175.261 176.600 0.139 0.000 0.939 71 K CA -0.592 55.743 56.287 0.080 0.000 0.793 71 K CB 2.480 34.969 32.500 -0.017 0.000 1.241 71 K HN 0.294 nan 8.250 nan 0.000 0.431 72 I N 4.117 124.873 120.570 0.310 0.000 2.355 72 I HA 0.292 4.440 4.170 -0.037 0.000 0.288 72 I C -0.470 175.809 176.117 0.270 0.000 0.999 72 I CA -0.615 60.871 61.300 0.311 0.000 1.163 72 I CB 0.956 39.167 38.000 0.351 0.000 1.316 72 I HN 0.348 nan 8.210 nan 0.000 0.454 73 I N 6.388 127.025 120.570 0.111 0.000 2.385 73 I HA 0.428 4.576 4.170 -0.037 0.000 0.294 73 I C -0.561 175.669 176.117 0.188 0.000 0.988 73 I CA -0.616 60.682 61.300 -0.003 0.000 1.265 73 I CB 0.977 38.874 38.000 -0.171 0.000 1.388 73 I HN 0.405 nan 8.210 nan 0.000 0.480 74 F N 5.972 125.880 119.950 -0.071 0.000 2.608 74 F HA 0.563 5.070 4.527 -0.034 0.000 0.309 74 F C -1.177 174.588 175.800 -0.057 0.000 1.103 74 F CA -0.839 57.189 58.000 0.048 0.000 0.954 74 F CB 1.792 40.947 39.000 0.259 0.000 1.267 74 F HN 0.034 nan 8.300 nan 0.000 0.444 75 V N 7.748 127.257 119.914 -0.675 0.000 2.289 75 V HA 0.280 4.378 4.120 -0.037 0.000 0.272 75 V C -2.069 173.613 176.094 -0.687 0.000 1.026 75 V CA -1.181 60.785 62.300 -0.557 0.000 0.807 75 V CB 0.996 32.611 31.823 -0.347 0.000 1.044 75 V HN 0.661 nan 8.190 nan 0.000 0.443 76 P HA -0.038 nan 4.420 nan 0.000 0.223 76 P C 0.430 177.683 177.300 -0.078 0.000 1.151 76 P CA 1.024 63.966 63.100 -0.263 0.000 0.787 76 P CB 0.390 32.072 31.700 -0.030 0.000 0.788 77 K N -0.137 120.208 120.400 -0.092 0.000 2.535 77 K HA 0.492 4.790 4.320 -0.037 0.000 0.251 77 K C 0.051 176.624 176.600 -0.046 0.000 0.942 77 K CA 0.121 56.394 56.287 -0.022 0.000 0.798 77 K CB 1.742 34.267 32.500 0.041 0.000 1.267 77 K HN 0.223 nan 8.250 nan 0.000 0.434 78 G N 3.134 111.906 108.800 -0.046 0.000 2.484 78 G HA2 -0.176 3.762 3.960 -0.037 0.000 0.225 78 G HA3 -0.176 3.762 3.960 -0.037 0.000 0.225 78 G C -1.272 173.570 174.900 -0.097 0.000 1.250 78 G CA -0.211 44.857 45.100 -0.054 0.000 0.926 78 G HN 0.737 nan 8.290 nan 0.000 0.581 79 R N -0.160 120.288 120.500 -0.087 0.000 2.572 79 R HA 0.552 4.870 4.340 -0.037 0.000 0.273 79 R C -0.526 175.743 176.300 -0.051 0.000 1.168 79 R CA -0.278 55.774 56.100 -0.080 0.000 1.021 79 R CB 0.659 30.925 30.300 -0.057 0.000 1.249 79 R HN 1.344 nan 8.270 nan 0.000 0.423 80 I N 0.822 121.361 120.570 -0.052 0.000 2.892 80 I HA 0.527 4.675 4.170 -0.037 0.000 0.306 80 I C -1.345 174.824 176.117 0.086 0.000 1.078 80 I CA -1.201 60.111 61.300 0.020 0.000 1.032 80 I CB 2.259 40.207 38.000 -0.086 0.000 1.229 80 I HN 0.425 nan 8.210 nan 0.000 0.435 81 L N 3.601 124.941 121.223 0.193 0.000 2.264 81 L HA 0.458 4.776 4.340 -0.037 0.000 0.287 81 L C -1.195 175.886 176.870 0.352 0.000 1.039 81 L CA 0.095 55.080 54.840 0.242 0.000 0.829 81 L CB 0.863 43.090 42.059 0.280 0.000 1.211 81 L HN 0.773 nan 8.230 nan 0.000 0.427 82 D N 3.046 123.606 120.400 0.267 0.000 2.177 82 D HA 0.491 5.109 4.640 -0.037 0.000 0.247 82 D C -0.877 175.594 176.300 0.285 0.000 1.063 82 D CA -0.089 54.105 54.000 0.323 0.000 0.867 82 D CB 1.984 42.925 40.800 0.235 0.000 1.168 82 D HN 0.206 nan 8.370 nan 0.000 0.445 83 V N 1.926 122.039 119.914 0.331 0.000 2.735 83 V HA 0.817 4.916 4.120 -0.037 0.000 0.310 83 V C -0.404 175.850 176.094 0.266 0.000 1.061 83 V CA -0.944 61.493 62.300 0.229 0.000 0.913 83 V CB 1.690 33.576 31.823 0.104 0.000 1.005 83 V HN 0.724 nan 8.190 nan 0.000 0.428 84 A N 3.554 126.495 122.820 0.201 0.000 2.335 84 A HA 0.812 5.110 4.320 -0.037 0.000 0.304 84 A C -0.802 176.948 177.584 0.277 0.000 1.118 84 A CA -0.573 51.578 52.037 0.190 0.000 0.757 84 A CB 1.660 20.639 19.000 -0.036 0.000 1.188 84 A HN 1.383 nan 8.150 nan 0.000 0.460 85 V N 1.659 121.741 119.914 0.279 0.000 2.459 85 V HA 0.544 4.642 4.120 -0.037 0.000 0.295 85 V C -0.529 175.619 176.094 0.088 0.000 1.029 85 V CA -0.656 61.775 62.300 0.217 0.000 0.874 85 V CB 1.575 33.447 31.823 0.082 0.000 0.985 85 V HN 0.829 nan 8.190 nan 0.000 0.438 86 D N 3.985 124.351 120.400 -0.057 0.000 2.371 86 D HA 0.166 4.784 4.640 -0.037 0.000 0.256 86 D C 0.148 176.166 176.300 -0.471 0.000 1.193 86 D CA 0.444 54.092 54.000 -0.587 0.000 0.881 86 D CB 1.753 42.320 40.800 -0.387 0.000 1.143 86 D HN 0.455 nan 8.370 nan 0.000 0.473 87 V N 5.358 124.974 119.914 -0.498 0.000 3.070 87 V HA 0.141 4.239 4.120 -0.037 0.000 0.345 87 V C 0.388 176.508 176.094 0.043 0.000 1.403 87 V CA -0.195 61.972 62.300 -0.221 0.000 1.155 87 V CB -0.214 31.294 31.823 -0.524 0.000 1.140 87 V HN 0.416 nan 8.190 nan 0.000 0.505 88 R N 0.864 121.346 120.500 -0.030 0.000 2.205 88 R HA 0.307 4.625 4.340 -0.037 0.000 0.342 88 R C 1.235 177.489 176.300 -0.075 0.000 1.058 88 R CA -0.458 55.631 56.100 -0.019 0.000 0.904 88 R CB 0.797 31.014 30.300 -0.139 0.000 1.089 88 R HN -0.056 nan 8.270 nan 0.000 0.471 89 K N 1.383 121.592 120.400 -0.318 0.000 2.113 89 K HA -0.147 4.151 4.320 -0.037 0.000 0.208 89 K C 1.518 177.900 176.600 -0.364 0.000 1.047 89 K CA 2.033 57.905 56.287 -0.693 0.000 0.928 89 K CB -0.077 32.108 32.500 -0.524 0.000 0.716 89 K HN 0.599 nan 8.250 nan 0.000 0.446 90 S N -0.485 115.109 115.700 -0.176 0.000 2.607 90 S HA 0.010 4.458 4.470 -0.037 0.000 0.224 90 S C 0.965 175.529 174.600 -0.060 0.000 0.969 90 S CA -0.065 58.076 58.200 -0.098 0.000 0.927 90 S CB -0.002 63.166 63.200 -0.054 0.000 0.772 90 S HN 0.120 nan 8.310 nan 0.000 0.533 91 S N 2.526 118.197 115.700 -0.048 0.000 2.562 91 S HA 0.415 4.863 4.470 -0.037 0.000 0.275 91 S C -1.454 173.163 174.600 0.027 0.000 1.281 91 S CA -1.568 56.627 58.200 -0.009 0.000 1.045 91 S CB 1.056 64.244 63.200 -0.021 0.000 0.962 91 S HN 0.172 nan 8.310 nan 0.000 0.503 92 P HA 0.025 nan 4.420 nan 0.000 0.230 92 P C 0.699 178.028 177.300 0.048 0.000 1.158 92 P CA 0.830 63.949 63.100 0.032 0.000 0.769 92 P CB -0.343 31.369 31.700 0.020 0.000 0.807 93 T N -4.653 109.929 114.554 0.046 0.000 3.248 93 T HA 0.198 4.526 4.350 -0.037 0.000 0.271 93 T C 0.097 174.821 174.700 0.041 0.000 1.005 93 T CA -0.831 61.292 62.100 0.038 0.000 0.902 93 T CB -1.181 67.704 68.868 0.028 0.000 1.102 93 T HN -0.180 nan 8.240 nan 0.000 0.548 94 F N 2.775 122.679 119.950 -0.076 0.000 2.623 94 F HA 0.384 4.889 4.527 -0.037 0.000 0.383 94 F C 1.517 177.291 175.800 -0.043 0.000 1.077 94 F CA 1.142 59.082 58.000 -0.099 0.000 1.268 94 F CB -0.179 38.768 39.000 -0.088 0.000 1.053 94 F HN 0.482 nan 8.300 nan 0.000 0.571 95 G N 3.674 111.979 108.800 -0.824 0.000 2.234 95 G HA2 -0.275 3.663 3.960 -0.037 0.000 0.260 95 G HA3 -0.275 3.663 3.960 -0.037 0.000 0.260 95 G C 0.431 175.326 174.900 -0.008 0.000 0.987 95 G CA 0.266 45.046 45.100 -0.534 0.000 0.625 95 G HN 0.622 nan 8.290 nan 0.000 0.532 96 K N 0.268 120.655 120.400 -0.022 0.000 2.168 96 K HA 0.591 4.889 4.320 -0.037 0.000 0.258 96 K C 0.095 176.775 176.600 0.133 0.000 1.010 96 K CA -0.067 56.233 56.287 0.022 0.000 0.929 96 K CB 0.848 33.326 32.500 -0.036 0.000 0.998 96 K HN 0.741 nan 8.250 nan 0.000 0.479 97 Y N -3.306 117.021 120.300 0.045 0.000 2.615 97 Y HA 0.637 5.165 4.550 -0.037 0.000 0.341 97 Y C -0.964 174.950 175.900 0.025 0.000 1.089 97 Y CA -1.419 56.717 58.100 0.060 0.000 1.049 97 Y CB 1.029 39.520 38.460 0.052 0.000 1.296 97 Y HN 0.081 nan 8.280 nan 0.000 0.470 98 V N 2.322 122.355 119.914 0.198 0.000 2.540 98 V HA 0.450 4.549 4.120 -0.037 0.000 0.302 98 V C -0.735 175.474 176.094 0.192 0.000 1.035 98 V CA -1.139 61.223 62.300 0.104 0.000 0.873 98 V CB 1.727 33.554 31.823 0.008 0.000 0.992 98 V HN 0.735 nan 8.190 nan 0.000 0.428 99 K N 3.310 123.811 120.400 0.168 0.000 2.206 99 K HA 0.855 5.153 4.320 -0.037 0.000 0.264 99 K C -0.602 176.059 176.600 0.102 0.000 0.967 99 K CA -0.397 55.973 56.287 0.138 0.000 0.844 99 K CB 2.149 34.721 32.500 0.121 0.000 1.099 99 K HN 0.797 nan 8.250 nan 0.000 0.441 100 A N 2.607 125.495 122.820 0.113 0.000 2.427 100 A HA 0.236 4.534 4.320 -0.037 0.000 0.298 100 A C -1.053 176.604 177.584 0.122 0.000 1.036 100 A CA -0.686 51.417 52.037 0.111 0.000 0.701 100 A CB 1.100 20.163 19.000 0.105 0.000 1.250 100 A HN 0.808 nan 8.150 nan 0.000 0.412 101 E N 2.517 122.783 120.200 0.110 0.000 2.265 101 E HA 0.405 4.733 4.350 -0.037 0.000 0.272 101 E C -1.155 175.488 176.600 0.073 0.000 1.067 101 E CA -0.021 56.426 56.400 0.079 0.000 0.900 101 E CB 0.324 30.051 29.700 0.044 0.000 1.017 101 E HN 0.579 nan 8.360 nan 0.000 0.431 102 L N 5.445 126.688 121.223 0.033 0.000 2.313 102 L HA 0.472 4.790 4.340 -0.037 0.000 0.283 102 L C -0.293 176.514 176.870 -0.105 0.000 1.013 102 L CA -0.835 54.007 54.840 0.002 0.000 0.816 102 L CB 1.231 43.302 42.059 0.019 0.000 1.236 102 L HN 0.637 nan 8.230 nan 0.000 0.419 103 N N 0.062 118.656 118.700 -0.176 0.000 3.243 103 N HA 0.173 4.891 4.740 -0.037 0.000 0.280 103 N C -0.060 175.249 175.510 -0.334 0.000 1.545 103 N CA -0.872 52.040 53.050 -0.229 0.000 0.854 103 N CB 0.679 39.049 38.487 -0.194 0.000 1.612 103 N HN 0.540 nan 8.380 nan 0.000 0.577 104 E N -1.252 118.755 120.200 -0.322 0.000 2.371 104 E HA -0.042 4.286 4.350 -0.037 0.000 0.194 104 E C 0.942 177.133 176.600 -0.681 0.000 1.012 104 E CA 0.596 56.759 56.400 -0.396 0.000 0.860 104 E CB 0.091 29.691 29.700 -0.166 0.000 0.811 104 E HN 0.723 nan 8.360 nan 0.000 0.502 105 E N 1.847 121.743 120.200 -0.506 0.000 2.033 105 E HA -0.179 4.149 4.350 -0.037 0.000 0.189 105 E C 1.825 178.076 176.600 -0.582 0.000 0.979 105 E CA 1.561 57.674 56.400 -0.478 0.000 0.802 105 E CB 0.034 29.565 29.700 -0.282 0.000 0.763 105 E HN 0.390 nan 8.360 nan 0.000 0.449 106 N N -0.639 117.723 118.700 -0.565 0.000 2.409 106 N HA -0.132 4.586 4.740 -0.037 0.000 0.179 106 N C -0.204 175.100 175.510 -0.343 0.000 1.032 106 N CA 1.334 53.999 53.050 -0.641 0.000 0.898 106 N CB -0.376 37.345 38.487 -1.276 0.000 0.971 106 N HN 0.325 nan 8.380 nan 0.000 0.441 107 H N -2.627 116.363 119.070 -0.133 0.000 2.921 107 H HA -0.194 4.342 4.556 -0.033 0.000 0.281 107 H C -0.680 174.899 175.328 0.419 0.000 1.165 107 H CA 0.829 56.964 56.048 0.145 0.000 1.151 107 H CB -2.124 27.772 29.762 0.224 0.000 1.311 107 H HN 0.201 nan 8.280 nan 0.000 0.361 108 Y N 0.303 120.739 120.300 0.227 0.000 2.457 108 Y HA 0.276 4.803 4.550 -0.038 0.000 0.341 108 Y C 1.088 177.173 175.900 0.308 0.000 1.240 108 Y CA -0.224 58.013 58.100 0.228 0.000 1.437 108 Y CB 0.378 38.910 38.460 0.120 0.000 1.328 108 Y HN 0.146 nan 8.280 nan 0.000 0.588 109 M N 2.770 122.630 119.600 0.433 0.000 2.602 109 M HA 0.437 4.895 4.480 -0.037 0.000 0.312 109 M C -1.493 174.919 176.300 0.187 0.000 1.181 109 M CA -1.081 54.426 55.300 0.344 0.000 0.910 109 M CB 2.315 35.089 32.600 0.291 0.000 1.723 109 M HN 0.421 nan 8.290 nan 0.000 0.459 110 L N 2.808 124.115 121.223 0.140 0.000 2.325 110 L HA 0.462 4.780 4.340 -0.037 0.000 0.281 110 L C -1.450 175.452 176.870 0.054 0.000 1.004 110 L CA -0.049 54.829 54.840 0.063 0.000 0.823 110 L CB 1.280 43.357 42.059 0.030 0.000 1.236 110 L HN 0.742 nan 8.230 nan 0.000 0.415 111 W N 8.172 129.367 121.300 -0.175 0.000 2.322 111 W HA 0.489 5.128 4.660 -0.034 0.000 0.307 111 W C -1.493 174.891 176.519 -0.225 0.000 1.220 111 W CA -0.737 56.469 57.345 -0.231 0.000 1.210 111 W CB 0.997 30.246 29.460 -0.352 0.000 1.223 111 W HN 0.410 nan 8.180 nan 0.000 0.511 112 I N 9.552 129.555 120.570 -0.945 0.000 2.420 112 I HA 0.203 4.351 4.170 -0.037 0.000 0.282 112 I C -1.992 173.312 176.117 -1.355 0.000 1.019 112 I CA -2.286 58.415 61.300 -0.999 0.000 1.130 112 I CB 1.636 39.333 38.000 -0.505 0.000 1.262 112 I HN 0.133 nan 8.210 nan 0.000 0.454 113 P HA 0.268 nan 4.420 nan 0.000 0.274 113 P C -2.576 174.525 177.300 -0.331 0.000 1.256 113 P CA -1.616 60.974 63.100 -0.851 0.000 0.795 113 P CB -0.382 31.150 31.700 -0.280 0.000 1.038 114 P HA 0.149 nan 4.420 nan 0.000 0.269 114 P C 0.870 177.942 177.300 -0.381 0.000 1.215 114 P CA 0.923 63.878 63.100 -0.241 0.000 0.780 114 P CB -0.002 31.558 31.700 -0.233 0.000 0.898 115 G N -0.222 107.979 108.800 -0.999 0.000 2.201 115 G HA2 -0.185 3.753 3.960 -0.037 0.000 0.212 115 G HA3 -0.185 3.753 3.960 -0.037 0.000 0.212 115 G C -0.308 173.928 174.900 -1.107 0.000 0.994 115 G CA -0.554 43.582 45.100 -1.606 0.000 0.644 115 G HN 0.378 nan 8.290 nan 0.000 0.508 116 F N 1.311 120.942 119.950 -0.531 0.000 2.492 116 F HA 0.790 5.295 4.527 -0.036 0.000 0.327 116 F C 0.565 176.278 175.800 -0.144 0.000 1.079 116 F CA -0.514 57.307 58.000 -0.299 0.000 0.967 116 F CB 2.108 40.977 39.000 -0.218 0.000 1.169 116 F HN 0.275 nan 8.300 nan 0.000 0.472 117 A N 2.205 125.073 122.820 0.079 0.000 2.301 117 A HA 0.342 4.640 4.320 -0.037 0.000 0.298 117 A C -0.930 176.829 177.584 0.291 0.000 1.185 117 A CA -0.350 51.833 52.037 0.243 0.000 0.830 117 A CB 0.090 19.194 19.000 0.174 0.000 1.112 117 A HN 0.875 nan 8.150 nan 0.000 0.508 118 H N 1.918 121.131 119.070 0.238 0.000 2.459 118 H HA 0.627 5.162 4.556 -0.036 0.000 0.332 118 H C -0.082 175.362 175.328 0.194 0.000 1.094 118 H CA 0.112 56.289 56.048 0.215 0.000 1.224 118 H CB 1.478 31.380 29.762 0.233 0.000 1.449 118 H HN 0.810 nan 8.280 nan 0.000 0.484 119 G N 3.603 112.204 108.800 -0.332 0.000 2.695 119 G HA2 0.507 4.445 3.960 -0.037 0.000 0.290 119 G HA3 0.507 4.445 3.960 -0.037 0.000 0.290 119 G C -1.864 173.007 174.900 -0.047 0.000 1.410 119 G CA -0.809 44.068 45.100 -0.371 0.000 0.844 119 G HN 0.600 nan 8.290 nan 0.000 0.478 120 F N -1.809 118.022 119.950 -0.198 0.000 2.668 120 F HA 0.800 5.306 4.527 -0.035 0.000 0.309 120 F C -0.956 174.612 175.800 -0.387 0.000 1.117 120 F CA -1.315 56.649 58.000 -0.061 0.000 0.951 120 F CB 2.057 41.051 39.000 -0.010 0.000 1.323 120 F HN 0.607 nan 8.300 nan 0.000 0.451 121 Q N 2.100 121.850 119.800 -0.083 0.000 2.316 121 Q HA 0.749 5.067 4.340 -0.037 0.000 0.264 121 Q C -0.980 175.091 176.000 0.119 0.000 0.987 121 Q CA -1.097 54.566 55.803 -0.233 0.000 0.852 121 Q CB 2.040 30.646 28.738 -0.220 0.000 1.287 121 Q HN 1.105 nan 8.270 nan 0.000 0.448 122 A N 5.094 127.955 122.820 0.069 0.000 2.444 122 A HA 0.197 4.495 4.320 -0.037 0.000 0.273 122 A C 0.486 178.071 177.584 0.001 0.000 1.136 122 A CA -0.159 51.918 52.037 0.066 0.000 0.799 122 A CB -0.015 18.985 19.000 0.001 0.000 1.081 122 A HN 1.005 nan 8.150 nan 0.000 0.509 123 L N 1.411 122.644 121.223 0.017 0.000 2.418 123 L HA 0.102 4.420 4.340 -0.037 0.000 0.218 123 L C 1.031 177.895 176.870 -0.009 0.000 1.125 123 L CA 0.660 55.506 54.840 0.011 0.000 0.835 123 L CB -0.482 41.591 42.059 0.023 0.000 0.953 123 L HN 0.930 nan 8.230 nan 0.000 0.454 124 E N -1.962 118.224 120.200 -0.022 0.000 2.442 124 E HA 0.240 4.568 4.350 -0.037 0.000 0.271 124 E C -1.352 175.218 176.600 -0.050 0.000 1.002 124 E CA -1.054 55.331 56.400 -0.025 0.000 0.864 124 E CB 0.595 30.288 29.700 -0.012 0.000 1.573 124 E HN -0.238 nan 8.360 nan 0.000 0.456 125 D N 0.912 121.290 120.400 -0.036 0.000 2.502 125 D HA 0.202 4.820 4.640 -0.037 0.000 0.249 125 D C -0.913 175.369 176.300 -0.031 0.000 1.188 125 D CA 0.746 54.704 54.000 -0.069 0.000 0.890 125 D CB 0.516 41.391 40.800 0.126 0.000 1.140 125 D HN 0.294 nan 8.370 nan 0.000 0.505 126 S N 1.596 117.205 115.700 -0.152 0.000 2.536 126 S HA 0.561 5.009 4.470 -0.037 0.000 0.287 126 S C -0.015 174.586 174.600 0.000 0.000 1.101 126 S CA -0.746 57.419 58.200 -0.058 0.000 0.950 126 S CB 1.409 64.552 63.200 -0.095 0.000 1.056 126 S HN 0.262 nan 8.310 nan 0.000 0.481 127 I N 2.419 123.023 120.570 0.056 0.000 2.336 127 I HA 0.444 4.592 4.170 -0.037 0.000 0.292 127 I C -0.882 175.185 176.117 -0.084 0.000 0.991 127 I CA -0.628 60.721 61.300 0.082 0.000 1.227 127 I CB 1.432 39.504 38.000 0.119 0.000 1.366 127 I HN 0.241 nan 8.210 nan 0.000 0.466 128 V N 7.188 127.033 119.914 -0.115 0.000 2.495 128 V HA 0.429 4.527 4.120 -0.037 0.000 0.298 128 V C -0.006 175.956 176.094 -0.220 0.000 1.031 128 V CA -0.680 61.423 62.300 -0.329 0.000 0.871 128 V CB 2.014 33.413 31.823 -0.705 0.000 0.988 128 V HN 0.394 nan 8.190 nan 0.000 0.432 129 I N 4.980 125.421 120.570 -0.216 0.000 2.353 129 I HA 0.409 4.557 4.170 -0.037 0.000 0.293 129 I C -0.851 175.083 176.117 -0.306 0.000 0.992 129 I CA -0.586 60.614 61.300 -0.167 0.000 1.268 129 I CB 1.159 39.077 38.000 -0.137 0.000 1.387 129 I HN 0.520 nan 8.210 nan 0.000 0.478 130 Y N 5.658 125.814 120.300 -0.240 0.000 2.345 130 Y HA 0.445 4.972 4.550 -0.038 0.000 0.331 130 Y C -0.398 175.396 175.900 -0.177 0.000 0.959 130 Y CA -1.288 56.733 58.100 -0.132 0.000 1.204 130 Y CB 0.658 39.133 38.460 0.026 0.000 1.135 130 Y HN 0.231 nan 8.280 nan 0.000 0.477 131 F N 4.244 124.366 119.950 0.286 0.000 2.390 131 F HA 0.450 4.956 4.527 -0.035 0.000 0.361 131 F C 0.196 176.147 175.800 0.252 0.000 1.124 131 F CA -0.777 57.374 58.000 0.252 0.000 1.149 131 F CB 0.347 39.476 39.000 0.215 0.000 1.160 131 F HN 0.288 nan 8.300 nan 0.000 0.501 132 I N 3.104 123.906 120.570 0.388 0.000 2.359 132 I HA 0.360 4.508 4.170 -0.037 0.000 0.294 132 I C 0.366 176.682 176.117 0.331 0.000 0.987 132 I CA -0.508 60.987 61.300 0.324 0.000 1.225 132 I CB 1.754 39.904 38.000 0.250 0.000 1.366 132 I HN 0.609 nan 8.210 nan 0.000 0.466 133 T N 0.330 115.115 114.554 0.385 0.000 2.949 133 T HA 0.572 4.900 4.350 -0.037 0.000 0.287 133 T C 0.330 175.308 174.700 0.464 0.000 1.034 133 T CA -0.067 62.271 62.100 0.396 0.000 1.018 133 T CB 1.799 70.974 68.868 0.513 0.000 1.135 133 T HN 0.877 nan 8.240 nan 0.000 0.532 134 H N 0.353 119.524 119.070 0.170 0.000 4.806 134 H HA -0.171 4.364 4.556 -0.036 0.000 0.061 134 H C -0.182 175.205 175.328 0.099 0.000 0.604 134 H CA 2.037 58.166 56.048 0.135 0.000 0.938 134 H CB -1.596 28.258 29.762 0.153 0.000 0.431 134 H HN 0.813 nan 8.280 nan 0.000 0.803 135 N N 0.870 119.717 118.700 0.244 0.000 2.264 135 N HA 0.363 5.081 4.740 -0.037 0.000 0.288 135 N C -1.303 174.281 175.510 0.122 0.000 1.094 135 N CA -0.684 52.443 53.050 0.129 0.000 0.817 135 N CB 2.725 41.252 38.487 0.066 0.000 1.604 135 N HN 0.300 nan 8.380 nan 0.000 0.473 136 E N 0.386 120.639 120.200 0.089 0.000 2.428 136 E HA -0.052 4.277 4.350 -0.037 0.000 0.257 136 E C -0.621 176.041 176.600 0.104 0.000 1.197 136 E CA -0.117 56.348 56.400 0.110 0.000 0.974 136 E CB 0.482 30.237 29.700 0.091 0.000 0.976 136 E HN 0.482 nan 8.360 nan 0.000 0.463 137 Y N 0.795 121.117 120.300 0.037 0.000 2.712 137 Y HA 0.050 4.577 4.550 -0.037 0.000 0.333 137 Y C -0.378 175.536 175.900 0.022 0.000 1.225 137 Y CA 0.308 58.420 58.100 0.020 0.000 1.499 137 Y CB 0.621 39.081 38.460 -0.001 0.000 1.288 137 Y HN 0.215 nan 8.280 nan 0.000 0.575 138 S N 6.723 121.995 115.700 -0.713 0.000 2.603 138 S HA 0.398 4.846 4.470 -0.037 0.000 0.274 138 S C -2.264 172.065 174.600 -0.452 0.000 1.168 138 S CA -1.294 56.493 58.200 -0.688 0.000 0.963 138 S CB 1.634 64.716 63.200 -0.196 0.000 1.078 138 S HN 0.535 nan 8.310 nan 0.000 0.477 139 P HA 0.036 nan 4.420 nan 0.000 0.215 139 P C -1.802 175.434 177.300 -0.106 0.000 1.157 139 P CA 1.141 64.156 63.100 -0.141 0.000 0.868 139 P CB -0.806 30.847 31.700 -0.079 0.000 0.788 140 P HA -0.099 nan 4.420 nan 0.000 0.261 140 P C 0.030 177.006 177.300 -0.541 0.000 1.288 140 P CA 1.494 64.436 63.100 -0.262 0.000 0.751 140 P CB -0.675 30.876 31.700 -0.249 0.000 1.103 141 H N -3.739 115.268 119.070 -0.105 0.000 3.881 141 H HA 0.157 4.692 4.556 -0.036 0.000 0.256 141 H C 0.193 175.463 175.328 -0.097 0.000 1.069 141 H CA -0.372 55.622 56.048 -0.089 0.000 1.145 141 H CB 0.193 29.909 29.762 -0.076 0.000 1.445 141 H HN 0.076 nan 8.280 nan 0.000 0.700 142 E N 2.654 122.848 120.200 -0.010 0.000 2.328 142 E HA 0.178 4.507 4.350 -0.037 0.000 0.265 142 E C -0.065 176.437 176.600 -0.164 0.000 1.057 142 E CA 0.229 56.587 56.400 -0.070 0.000 0.916 142 E CB 0.898 30.571 29.700 -0.045 0.000 0.993 142 E HN 0.224 nan 8.360 nan 0.000 0.446 143 R N 1.578 121.872 120.500 -0.344 0.000 2.930 143 R HA 0.695 5.013 4.340 -0.037 0.000 0.257 143 R C -0.778 175.205 176.300 -0.528 0.000 1.107 143 R CA -0.786 55.038 56.100 -0.461 0.000 0.999 143 R CB 1.552 31.514 30.300 -0.563 0.000 1.209 143 R HN 0.716 nan 8.270 nan 0.000 0.486 144 c N -0.883 117.565 118.600 -0.254 0.000 3.239 144 c HA 0.630 5.178 4.570 -0.037 0.000 0.329 144 c C -1.023 173.201 174.090 0.224 0.000 1.252 144 c CA -1.112 55.261 56.329 0.073 0.000 1.323 144 c CB 0.758 43.403 42.510 0.224 0.000 1.663 144 c HN 0.564 nan 8.230 nan 0.000 0.487 145 I N 2.193 122.929 120.570 0.276 0.000 2.460 145 I HA 0.399 4.547 4.170 -0.037 0.000 0.298 145 I C 0.951 177.142 176.117 0.124 0.000 0.989 145 I CA 0.142 61.536 61.300 0.157 0.000 1.173 145 I CB 1.639 39.665 38.000 0.043 0.000 1.338 145 I HN 0.995 nan 8.210 nan 0.000 0.456 146 S N 4.381 120.140 115.700 0.098 0.000 2.626 146 S HA -0.120 4.328 4.470 -0.037 0.000 0.303 146 S C 1.339 175.996 174.600 0.095 0.000 1.256 146 S CA 0.082 58.341 58.200 0.098 0.000 1.069 146 S CB -0.056 63.153 63.200 0.014 0.000 0.807 146 S HN 0.497 nan 8.310 nan 0.000 0.500 147 Y N 3.868 124.240 120.300 0.119 0.000 2.298 147 Y HA -0.108 4.420 4.550 -0.037 0.000 0.287 147 Y C 2.133 178.245 175.900 0.353 0.000 1.164 147 Y CA 1.437 59.680 58.100 0.238 0.000 1.229 147 Y CB -1.334 37.169 38.460 0.072 0.000 0.977 147 Y HN 0.677 nan 8.280 nan 0.000 0.538 148 S N -1.314 113.826 115.700 -0.934 0.000 2.515 148 S HA -0.221 4.227 4.470 -0.037 0.000 0.231 148 S C 1.718 176.168 174.600 -0.250 0.000 0.987 148 S CA 0.486 58.286 58.200 -0.665 0.000 0.936 148 S CB -1.252 61.530 63.200 -0.697 0.000 0.766 148 S HN 0.624 nan 8.310 nan 0.000 0.528 149 Y N 2.041 122.192 120.300 -0.248 0.000 2.256 149 Y HA 0.093 4.620 4.550 -0.037 0.000 0.288 149 Y C 0.617 176.320 175.900 -0.329 0.000 1.155 149 Y CA 0.670 58.636 58.100 -0.223 0.000 1.203 149 Y CB -0.010 38.345 38.460 -0.175 0.000 0.980 149 Y HN 0.223 nan 8.280 nan 0.000 0.530 150 I N 1.107 121.441 120.570 -0.393 0.000 2.525 150 I HA 0.134 4.282 4.170 -0.037 0.000 0.301 150 I C -0.639 175.006 176.117 -0.788 0.000 0.992 150 I CA -0.831 59.990 61.300 -0.797 0.000 1.162 150 I CB 1.264 38.567 38.000 -1.162 0.000 1.332 150 I HN -0.029 nan 8.210 nan 0.000 0.458 151 D N 5.324 125.303 120.400 -0.703 0.000 2.347 151 D HA 0.199 4.818 4.640 -0.037 0.000 0.235 151 D C -0.665 175.373 176.300 -0.437 0.000 1.149 151 D CA -0.027 53.718 54.000 -0.424 0.000 0.850 151 D CB 0.694 41.348 40.800 -0.244 0.000 1.061 151 D HN 0.263 nan 8.370 nan 0.000 0.487 152 W N 2.622 123.899 121.300 -0.039 0.000 2.381 152 W HA 0.241 4.879 4.660 -0.037 0.000 0.329 152 W C -0.800 175.714 176.519 -0.010 0.000 1.157 152 W CA -1.588 55.747 57.345 -0.017 0.000 1.240 152 W CB 0.410 29.873 29.460 0.006 0.000 1.199 152 W HN 0.290 nan 8.180 nan 0.000 0.579 153 P HA -0.113 nan 4.420 nan 0.000 0.216 153 P C 0.054 177.422 177.300 0.113 0.000 1.150 153 P CA 1.458 64.638 63.100 0.134 0.000 0.837 153 P CB 0.482 32.255 31.700 0.121 0.000 0.786 154 I N 0.729 121.377 120.570 0.130 0.000 2.330 154 I HA 0.148 4.296 4.170 -0.037 0.000 0.289 154 I C 1.796 177.957 176.117 0.073 0.000 1.001 154 I CA -0.699 60.643 61.300 0.070 0.000 1.193 154 I CB 1.784 39.803 38.000 0.031 0.000 1.345 154 I HN -0.156 nan 8.210 nan 0.000 0.461 155 K N 3.957 124.390 120.400 0.055 0.000 2.155 155 K HA -0.043 4.256 4.320 -0.037 0.000 0.203 155 K C 0.205 176.823 176.600 0.029 0.000 1.052 155 K CA 1.070 57.390 56.287 0.055 0.000 0.948 155 K CB 0.033 32.559 32.500 0.042 0.000 0.728 155 K HN 0.420 nan 8.250 nan 0.000 0.448 156 E N 2.225 122.428 120.200 0.004 0.000 2.222 156 E HA 0.083 4.411 4.350 -0.037 0.000 0.312 156 E C -1.073 175.493 176.600 -0.056 0.000 1.263 156 E CA -0.134 56.254 56.400 -0.021 0.000 1.356 156 E CB 0.555 30.242 29.700 -0.022 0.000 1.180 156 E HN 0.055 nan 8.360 nan 0.000 0.494 157 V N 2.692 122.568 119.914 -0.064 0.000 2.572 157 V HA 0.116 4.214 4.120 -0.037 0.000 0.291 157 V C 0.418 176.403 176.094 -0.182 0.000 1.039 157 V CA -0.064 62.147 62.300 -0.148 0.000 1.055 157 V CB 0.523 32.265 31.823 -0.135 0.000 0.969 157 V HN 0.446 nan 8.190 nan 0.000 0.482 158 I N 6.709 127.138 120.570 -0.236 0.000 2.382 158 I HA 0.536 4.684 4.170 -0.037 0.000 0.286 158 I C -0.267 175.664 176.117 -0.310 0.000 1.002 158 I CA -0.212 60.954 61.300 -0.224 0.000 1.135 158 I CB 1.184 39.078 38.000 -0.175 0.000 1.288 158 I HN 0.532 nan 8.210 nan 0.000 0.448 159 I N 2.430 122.811 120.570 -0.315 0.000 2.785 159 I HA 0.654 4.802 4.170 -0.037 0.000 0.302 159 I C 0.287 176.268 176.117 -0.228 0.000 1.069 159 I CA -0.754 60.330 61.300 -0.360 0.000 1.045 159 I CB 2.099 39.758 38.000 -0.567 0.000 1.236 159 I HN 0.513 nan 8.210 nan 0.000 0.429 160 S N 1.184 116.772 115.700 -0.185 0.000 2.614 160 S HA 0.197 4.645 4.470 -0.037 0.000 0.265 160 S C 0.377 174.925 174.600 -0.087 0.000 1.303 160 S CA -0.314 57.819 58.200 -0.111 0.000 1.000 160 S CB 1.139 64.293 63.200 -0.078 0.000 0.935 160 S HN 0.701 nan 8.310 nan 0.000 0.551 161 D N 0.906 121.274 120.400 -0.055 0.000 2.144 161 D HA -0.048 4.570 4.640 -0.037 0.000 0.199 161 D C 1.744 178.036 176.300 -0.014 0.000 0.984 161 D CA 1.261 55.242 54.000 -0.032 0.000 0.834 161 D CB -0.167 40.620 40.800 -0.022 0.000 0.955 161 D HN 0.608 nan 8.370 nan 0.000 0.465 162 K N 0.356 120.748 120.400 -0.013 0.000 2.026 162 K HA -0.133 4.166 4.320 -0.037 0.000 0.208 162 K C 1.558 178.177 176.600 0.031 0.000 1.048 162 K CA 1.174 57.464 56.287 0.006 0.000 0.929 162 K CB 0.034 32.533 32.500 -0.002 0.000 0.713 162 K HN 0.048 nan 8.250 nan 0.000 0.439 163 D N 0.790 121.201 120.400 0.019 0.000 2.144 163 D HA -0.128 4.490 4.640 -0.037 0.000 0.200 163 D C 1.750 178.091 176.300 0.068 0.000 0.978 163 D CA 0.572 54.597 54.000 0.042 0.000 0.833 163 D CB -0.164 40.608 40.800 -0.047 0.000 0.961 163 D HN -0.008 nan 8.370 nan 0.000 0.470 164 L N 0.984 122.215 121.223 0.013 0.000 2.127 164 L HA -0.163 4.155 4.340 -0.037 0.000 0.211 164 L C 1.649 178.585 176.870 0.109 0.000 1.089 164 L CA 1.726 56.612 54.840 0.077 0.000 0.757 164 L CB -0.517 41.547 42.059 0.009 0.000 0.899 164 L HN 0.017 nan 8.230 nan 0.000 0.434 165 Q N -1.784 118.059 119.800 0.072 0.000 2.403 165 Q HA 0.063 4.381 4.340 -0.037 0.000 0.203 165 Q C 0.636 176.679 176.000 0.073 0.000 0.932 165 Q CA -0.233 55.608 55.803 0.062 0.000 0.945 165 Q CB -0.031 28.730 28.738 0.037 0.000 1.045 165 Q HN 0.431 nan 8.270 nan 0.000 0.511 166 c N 3.683 122.343 118.600 0.100 0.000 2.642 166 c HA 0.135 4.683 4.570 -0.037 0.000 0.420 166 c C -1.585 172.560 174.090 0.091 0.000 1.349 166 c CA -1.343 55.048 56.329 0.103 0.000 1.821 166 c CB -0.307 42.286 42.510 0.138 0.000 2.637 166 c HN 0.322 nan 8.230 nan 0.000 0.605 167 P HA 0.077 nan 4.420 nan 0.000 0.274 167 P C -0.125 177.215 177.300 0.067 0.000 1.231 167 P CA 0.217 63.359 63.100 0.068 0.000 0.790 167 P CB 0.481 32.221 31.700 0.066 0.000 0.951 168 S N 1.235 116.967 115.700 0.054 0.000 2.593 168 S HA -0.133 4.316 4.470 -0.037 0.000 0.303 168 S C 1.481 176.103 174.600 0.037 0.000 1.267 168 S CA -0.495 57.734 58.200 0.047 0.000 1.047 168 S CB -0.358 62.871 63.200 0.048 0.000 0.777 168 S HN 0.469 nan 8.310 nan 0.000 0.498 169 L N 4.960 126.173 121.223 -0.016 0.000 2.043 169 L HA -0.131 4.187 4.340 -0.037 0.000 0.212 169 L C 2.281 179.176 176.870 0.042 0.000 1.075 169 L CA 2.298 57.081 54.840 -0.095 0.000 0.752 169 L CB -1.053 40.759 42.059 -0.412 0.000 0.891 169 L HN 0.898 nan 8.230 nan 0.000 0.432 170 E N -0.610 119.631 120.200 0.068 0.000 2.097 170 E HA -0.261 4.067 4.350 -0.037 0.000 0.196 170 E C 1.987 178.636 176.600 0.081 0.000 1.000 170 E CA 1.621 58.077 56.400 0.094 0.000 0.804 170 E CB -0.098 29.648 29.700 0.076 0.000 0.740 170 E HN 0.554 nan 8.360 nan 0.000 0.454 171 K N -0.073 120.368 120.400 0.068 0.000 2.379 171 K HA 0.173 4.471 4.320 -0.037 0.000 0.194 171 K C 0.532 177.174 176.600 0.070 0.000 1.031 171 K CA -0.087 56.236 56.287 0.059 0.000 1.037 171 K CB 0.665 33.195 32.500 0.049 0.000 0.824 171 K HN -0.030 nan 8.250 nan 0.000 0.516 172 A N 2.007 124.884 122.820 0.095 0.000 2.425 172 A HA 0.050 4.348 4.320 -0.037 0.000 0.242 172 A C -0.116 177.550 177.584 0.137 0.000 1.077 172 A CA -0.068 52.048 52.037 0.132 0.000 0.781 172 A CB 0.284 19.396 19.000 0.186 0.000 1.020 172 A HN 0.054 nan 8.150 nan 0.000 0.494 173 E N 0.974 121.262 120.200 0.147 0.000 2.089 173 E HA 0.373 4.701 4.350 -0.037 0.000 0.284 173 E C 0.134 176.872 176.600 0.231 0.000 1.023 173 E CA -0.075 56.401 56.400 0.127 0.000 0.819 173 E CB 1.028 30.772 29.700 0.073 0.000 1.076 173 E HN 0.554 nan 8.360 nan 0.000 0.396 174 V N -0.058 119.959 119.914 0.171 0.000 3.229 174 V HA 0.545 4.643 4.120 -0.037 0.000 0.310 174 V C 0.281 176.460 176.094 0.142 0.000 1.206 174 V CA -1.045 61.373 62.300 0.197 0.000 1.051 174 V CB 0.595 32.516 31.823 0.164 0.000 1.183 174 V HN 0.308 nan 8.190 nan 0.000 0.466 175 F N 1.172 121.089 119.950 -0.055 0.000 2.490 175 F HA 0.300 4.805 4.527 -0.037 0.000 0.336 175 F C 1.162 176.909 175.800 -0.088 0.000 1.178 175 F CA 0.422 58.388 58.000 -0.057 0.000 1.301 175 F CB -0.111 38.827 39.000 -0.104 0.000 1.175 175 F HN 0.629 nan 8.300 nan 0.000 0.593 176 D N 0.000 120.431 120.400 0.052 0.000 6.856 176 D HA 0.000 4.618 4.640 -0.037 0.000 0.175 176 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 176 D CB 0.000 40.795 40.800 -0.009 0.000 0.688 176 D HN 0.000 nan 8.370 nan 0.000 0.683