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_H 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 0.000 176.338 176.300 0.064 0.000 1.140 1 M CA 0.000 55.336 55.300 0.059 0.000 0.988 1 M CB 0.000 32.665 32.600 0.108 0.000 1.302 2 P HA 0.557 nan 4.420 nan 0.000 0.240 2 P C -1.056 175.866 177.300 -0.629 0.000 1.854 2 P CA 0.197 63.135 63.100 -0.270 0.000 1.081 2 P CB -0.364 31.179 31.700 -0.262 0.000 1.646 3 F N -0.491 119.464 119.950 0.009 0.000 2.591 3 F HA 0.382 4.910 4.527 0.001 0.000 0.309 3 F C 0.518 176.201 175.800 -0.196 0.000 1.098 3 F CA -0.901 56.988 58.000 -0.184 0.000 0.937 3 F CB 2.008 40.745 39.000 -0.438 0.000 1.250 3 F HN -0.207 nan 8.300 nan 0.000 0.447 4 E N 1.799 121.947 120.200 -0.086 0.000 2.250 4 E HA 0.634 4.985 4.350 0.001 0.000 0.269 4 E C -1.599 174.783 176.600 -0.363 0.000 1.018 4 E CA -0.727 55.626 56.400 -0.079 0.000 0.873 4 E CB 1.629 31.296 29.700 -0.055 0.000 1.134 4 E HN 0.314 nan 8.360 nan 0.000 0.403 5 F N 0.723 120.636 119.950 -0.061 0.000 2.539 5 F HA 0.267 4.795 4.527 0.002 0.000 0.318 5 F C -0.034 175.709 175.800 -0.094 0.000 1.135 5 F CA -0.721 57.212 58.000 -0.112 0.000 0.915 5 F CB 1.932 40.842 39.000 -0.150 0.000 1.176 5 F HN 0.336 nan 8.300 nan 0.000 0.440 6 E N 2.634 122.855 120.200 0.035 0.000 2.165 6 E HA 0.306 4.657 4.350 0.001 0.000 0.266 6 E C -1.125 175.493 176.600 0.029 0.000 0.889 6 E CA -0.783 55.622 56.400 0.009 0.000 0.756 6 E CB 0.838 30.503 29.700 -0.058 0.000 1.131 6 E HN 0.641 nan 8.360 nan 0.000 0.411 7 N N 4.147 122.867 118.700 0.034 0.000 2.452 7 N HA 0.072 4.813 4.740 0.001 0.000 0.266 7 N C 0.479 175.998 175.510 0.014 0.000 1.175 7 N CA 0.182 53.250 53.050 0.030 0.000 0.945 7 N CB 0.692 39.192 38.487 0.022 0.000 1.063 7 N HN 0.480 nan 8.380 nan 0.000 0.472 8 L N 1.766 122.995 121.223 0.011 0.000 2.640 8 L HA 0.353 4.693 4.340 0.001 0.000 0.230 8 L C 0.851 177.721 176.870 -0.000 0.000 1.123 8 L CA -0.259 54.582 54.840 0.002 0.000 0.900 8 L CB -0.627 41.433 42.059 0.002 0.000 1.146 8 L HN 0.742 nan 8.230 nan 0.000 0.484 9 G N -0.373 108.429 108.800 0.004 0.000 2.697 9 G HA2 -0.136 3.825 3.960 0.001 0.000 0.686 9 G HA3 -0.136 3.825 3.960 0.001 0.000 0.686 9 G C 0.100 175.015 174.900 0.024 0.000 1.179 9 G CA -0.398 44.710 45.100 0.013 0.000 0.765 9 G HN 0.135 nan 8.290 nan 0.000 0.649 10 M N -0.454 119.183 119.600 0.061 0.000 2.908 10 M HA -0.228 4.253 4.480 0.001 0.000 0.191 10 M C 1.866 178.233 176.300 0.111 0.000 0.619 10 M CA 2.374 57.757 55.300 0.139 0.000 0.709 10 M CB -1.651 31.116 32.600 0.279 0.000 2.554 10 M HN 2.950 nan 8.290 nan 0.000 0.356 11 G N -0.450 108.367 108.800 0.028 0.000 2.175 11 G HA2 -0.212 3.749 3.960 0.001 0.000 0.244 11 G HA3 -0.212 3.749 3.960 0.001 0.000 0.244 11 G C -0.006 174.834 174.900 -0.100 0.000 0.982 11 G CA 0.001 45.104 45.100 0.005 0.000 0.641 11 G HN 0.462 nan 8.290 nan 0.000 0.527 12 I N 1.852 122.300 120.570 -0.204 0.000 2.533 12 I HA 0.341 4.512 4.170 0.001 0.000 0.284 12 I C 0.854 176.971 176.117 0.000 0.000 1.109 12 I CA -0.376 60.797 61.300 -0.212 0.000 1.412 12 I CB 0.295 38.163 38.000 -0.219 0.000 1.396 12 I HN 0.095 nan 8.210 nan 0.000 0.543 13 I N 6.801 127.445 120.570 0.124 0.000 2.418 13 I HA 0.234 4.404 4.170 0.001 0.000 0.287 13 I C -0.331 175.857 176.117 0.118 0.000 1.008 13 I CA -0.972 60.426 61.300 0.163 0.000 1.104 13 I CB 2.085 40.240 38.000 0.258 0.000 1.264 13 I HN 0.288 nan 8.210 nan 0.000 0.438 14 L N 8.295 129.539 121.223 0.035 0.000 2.313 14 L HA 0.460 4.801 4.340 0.001 0.000 0.282 14 L C -0.481 176.312 176.870 -0.127 0.000 1.092 14 L CA 0.363 55.181 54.840 -0.038 0.000 0.831 14 L CB 0.284 42.280 42.059 -0.105 0.000 1.159 14 L HN 0.372 nan 8.230 nan 0.000 0.442 15 I N 5.477 125.969 120.570 -0.129 0.000 2.412 15 I HA 0.377 4.548 4.170 0.001 0.000 0.296 15 I C -0.196 175.823 176.117 -0.164 0.000 0.987 15 I CA -0.602 60.520 61.300 -0.297 0.000 1.180 15 I CB 1.148 38.945 38.000 -0.338 0.000 1.340 15 I HN 0.507 nan 8.210 nan 0.000 0.455 16 K N 6.755 127.036 120.400 -0.199 0.000 2.579 16 K HA 0.396 4.716 4.320 0.001 0.000 0.225 16 K C -2.690 173.988 176.600 0.129 0.000 0.992 16 K CA -1.678 54.606 56.287 -0.004 0.000 1.018 16 K CB 1.296 33.682 32.500 -0.190 0.000 1.249 16 K HN 0.201 nan 8.250 nan 0.000 0.489 17 P HA 0.018 nan 4.420 nan 0.000 0.275 17 P C -0.840 176.454 177.300 -0.009 0.000 1.228 17 P CA -0.451 62.726 63.100 0.129 0.000 0.786 17 P CB 0.672 32.505 31.700 0.222 0.000 0.927 18 K N 2.365 122.674 120.400 -0.151 0.000 2.276 18 K HA 0.302 4.622 4.320 0.001 0.000 0.285 18 K C -0.911 175.636 176.600 -0.089 0.000 1.062 18 K CA -0.511 55.686 56.287 -0.150 0.000 0.918 18 K CB 0.223 32.604 32.500 -0.199 0.000 1.055 18 K HN 0.174 nan 8.250 nan 0.000 0.477 19 V N 5.509 125.333 119.914 -0.150 0.000 2.481 19 V HA 0.345 4.465 4.120 0.001 0.000 0.286 19 V C -0.592 175.437 176.094 -0.109 0.000 1.042 19 V CA -0.665 61.600 62.300 -0.059 0.000 0.928 19 V CB 0.867 32.582 31.823 -0.179 0.000 0.986 19 V HN 0.579 nan 8.190 nan 0.000 0.462 20 F N 5.547 125.561 119.950 0.106 0.000 2.311 20 F HA 0.491 5.019 4.527 0.001 0.000 0.371 20 F C -2.181 173.731 175.800 0.187 0.000 1.083 20 F CA -2.621 55.461 58.000 0.135 0.000 1.113 20 F CB 1.237 40.335 39.000 0.163 0.000 1.349 20 F HN 0.324 nan 8.300 nan 0.000 0.470 21 P HA 0.339 nan 4.420 nan 0.000 0.282 21 P C -0.992 176.426 177.300 0.198 0.000 1.249 21 P CA -0.202 63.044 63.100 0.242 0.000 0.806 21 P CB 1.719 33.504 31.700 0.142 0.000 0.984 22 D N 0.100 120.609 120.400 0.182 0.000 3.057 22 D HA 0.141 4.781 4.640 0.001 0.000 0.328 22 D C 0.697 177.055 176.300 0.097 0.000 1.317 22 D CA -0.721 53.351 54.000 0.120 0.000 0.973 22 D CB 0.150 41.012 40.800 0.102 0.000 1.424 22 D HN 0.265 nan 8.370 nan 0.000 0.569 23 K N -0.401 120.038 120.400 0.066 0.000 2.362 23 K HA 0.041 4.361 4.320 0.001 0.000 0.200 23 K C 1.432 178.059 176.600 0.044 0.000 1.046 23 K CA 0.705 57.022 56.287 0.051 0.000 0.952 23 K CB -0.008 32.513 32.500 0.035 0.000 0.753 23 K HN 0.197 nan 8.250 nan 0.000 0.466 24 R N 0.321 120.848 120.500 0.044 0.000 2.200 24 R HA 0.138 4.479 4.340 0.001 0.000 0.208 24 R C 1.037 177.347 176.300 0.016 0.000 1.033 24 R CA 0.574 56.689 56.100 0.025 0.000 1.000 24 R CB 0.413 30.723 30.300 0.017 0.000 0.906 24 R HN 0.515 nan 8.270 nan 0.000 0.462 25 G N 0.391 109.224 108.800 0.055 0.000 1.894 25 G HA2 -0.079 3.882 3.960 0.001 0.000 0.076 25 G HA3 -0.079 3.882 3.960 0.001 0.000 0.076 25 G C -1.018 174.001 174.900 0.197 0.000 0.954 25 G CA -0.288 44.842 45.100 0.050 0.000 1.214 25 G HN 0.224 nan 8.290 nan 0.000 0.409 26 F N -1.553 118.472 119.950 0.125 0.000 2.741 26 F HA 0.888 5.415 4.527 0.000 0.000 0.313 26 F C -1.440 174.490 175.800 0.217 0.000 1.153 26 F CA -1.899 56.199 58.000 0.163 0.000 0.931 26 F CB 1.569 40.647 39.000 0.130 0.000 1.335 26 F HN 0.799 nan 8.300 nan 0.000 0.460 27 F N 2.855 123.029 119.950 0.373 0.000 2.578 27 F HA 0.828 5.355 4.527 0.001 0.000 0.311 27 F C -1.850 174.122 175.800 0.288 0.000 1.094 27 F CA -1.085 57.049 58.000 0.223 0.000 0.923 27 F CB 2.013 41.055 39.000 0.071 0.000 1.230 27 F HN 0.816 nan 8.300 nan 0.000 0.450 28 L N 1.646 122.567 121.223 -0.504 0.000 2.518 28 L HA 0.643 4.983 4.340 0.001 0.000 0.257 28 L C -1.650 174.875 176.870 -0.575 0.000 0.980 28 L CA -0.995 53.666 54.840 -0.299 0.000 0.837 28 L CB 2.269 44.269 42.059 -0.099 0.000 1.410 28 L HN 0.563 nan 8.230 nan 0.000 0.410 29 E N 1.256 121.288 120.200 -0.279 0.000 2.259 29 E HA 0.267 4.618 4.350 0.001 0.000 0.281 29 E C 0.139 176.726 176.600 -0.022 0.000 1.037 29 E CA -0.459 55.840 56.400 -0.168 0.000 0.854 29 E CB 2.406 32.052 29.700 -0.089 0.000 1.051 29 E HN 0.556 nan 8.360 nan 0.000 0.409 30 V N 3.741 123.615 119.914 -0.067 0.000 2.922 30 V HA 0.079 4.199 4.120 0.001 0.000 0.242 30 V C -0.030 175.949 176.094 -0.193 0.000 1.094 30 V CA 0.466 62.681 62.300 -0.143 0.000 1.106 30 V CB 0.161 31.710 31.823 -0.457 0.000 0.799 30 V HN 0.514 nan 8.190 nan 0.000 0.474 31 F N 1.364 120.994 119.950 -0.532 0.000 2.547 31 F HA 0.644 5.171 4.527 0.001 0.000 0.316 31 F C -0.735 174.691 175.800 -0.623 0.000 1.121 31 F CA -1.080 56.313 58.000 -1.011 0.000 0.911 31 F CB 1.463 39.784 39.000 -1.132 0.000 1.179 31 F HN -0.243 nan 8.300 nan 0.000 0.443 32 K N 4.723 124.260 120.400 -1.439 0.000 2.579 32 K HA 0.209 4.530 4.320 0.001 0.000 0.250 32 K C 0.367 176.319 176.600 -1.079 0.000 0.952 32 K CA -0.461 55.264 56.287 -0.936 0.000 0.857 32 K CB 2.018 34.444 32.500 -0.123 0.000 1.123 32 K HN 0.769 nan 8.250 nan 0.000 0.433 33 S N 2.269 117.290 115.700 -1.132 0.000 2.372 33 S HA -0.254 4.217 4.470 0.001 0.000 0.227 33 S C 1.645 176.113 174.600 -0.221 0.000 1.044 33 S CA 2.075 59.927 58.200 -0.579 0.000 1.050 33 S CB 0.063 63.092 63.200 -0.285 0.000 0.901 33 S HN 0.726 nan 8.310 nan 0.000 0.447 34 E N -0.006 120.095 120.200 -0.164 0.000 2.058 34 E HA -0.219 4.132 4.350 0.001 0.000 0.194 34 E C 1.487 178.088 176.600 0.002 0.000 0.997 34 E CA 1.914 58.278 56.400 -0.059 0.000 0.801 34 E CB -0.258 29.418 29.700 -0.039 0.000 0.746 34 E HN 0.618 nan 8.360 nan 0.000 0.450 35 D N -0.863 119.586 120.400 0.082 0.000 2.149 35 D HA -0.094 4.546 4.640 0.001 0.000 0.201 35 D C 1.488 177.878 176.300 0.150 0.000 0.972 35 D CA 0.801 54.927 54.000 0.210 0.000 0.835 35 D CB -0.099 40.996 40.800 0.491 0.000 0.966 35 D HN 0.190 nan 8.370 nan 0.000 0.476 36 F N 0.555 120.395 119.950 -0.184 0.000 2.234 36 F HA -0.023 4.504 4.527 0.001 0.000 0.296 36 F C 2.548 178.194 175.800 -0.256 0.000 1.089 36 F CA 0.817 58.686 58.000 -0.219 0.000 1.343 36 F CB -0.880 38.027 39.000 -0.155 0.000 1.040 36 F HN -0.113 nan 8.300 nan 0.000 0.498 37 T N -0.031 114.520 114.554 -0.006 0.000 2.833 37 T HA -0.149 4.202 4.350 0.001 0.000 0.269 37 T C 2.097 176.722 174.700 -0.124 0.000 1.054 37 T CA 1.037 63.097 62.100 -0.067 0.000 1.135 37 T CB -0.101 68.745 68.868 -0.038 0.000 0.869 37 T HN 0.146 nan 8.240 nan 0.000 0.466 38 K N 0.757 121.073 120.400 -0.139 0.000 2.044 38 K HA -0.027 4.294 4.320 0.001 0.000 0.210 38 K C 1.668 178.104 176.600 -0.274 0.000 1.049 38 K CA 1.022 57.204 56.287 -0.175 0.000 0.927 38 K CB -0.164 32.240 32.500 -0.160 0.000 0.713 38 K HN 0.319 nan 8.250 nan 0.000 0.443 39 M N 0.749 120.082 119.600 -0.445 0.000 2.633 39 M HA 0.054 4.534 4.480 0.001 0.000 0.226 39 M C -0.270 175.799 176.300 -0.385 0.000 1.137 39 M CA 0.488 55.451 55.300 -0.561 0.000 1.020 39 M CB -0.682 31.259 32.600 -1.099 0.000 1.675 39 M HN 0.123 nan 8.290 nan 0.000 0.500 40 R N 0.120 120.462 120.500 -0.264 0.000 3.516 40 R HA -0.166 4.175 4.340 0.001 0.000 0.271 40 R C -0.627 175.529 176.300 -0.241 0.000 1.098 40 R CA 0.431 56.426 56.100 -0.175 0.000 0.732 40 R CB -2.556 27.688 30.300 -0.093 0.000 1.152 40 R HN 0.360 nan 8.270 nan 0.000 0.455 41 I N 2.078 122.417 120.570 -0.385 0.000 2.312 41 I HA 0.265 4.435 4.170 0.001 0.000 0.290 41 I C -1.358 174.607 176.117 -0.254 0.000 1.008 41 I CA -2.348 58.576 61.300 -0.628 0.000 1.226 41 I CB 1.075 38.505 38.000 -0.950 0.000 1.371 41 I HN -0.119 nan 8.210 nan 0.000 0.468 42 P HA 0.096 nan 4.420 nan 0.000 0.277 42 P C -0.901 176.408 177.300 0.015 0.000 1.276 42 P CA -0.484 62.583 63.100 -0.055 0.000 0.788 42 P CB 0.552 32.189 31.700 -0.106 0.000 1.114 43 N N -0.953 117.768 118.700 0.035 0.000 2.503 43 N HA 0.148 4.889 4.740 0.001 0.000 0.267 43 N C -0.447 175.004 175.510 -0.097 0.000 1.214 43 N CA -0.327 52.761 53.050 0.063 0.000 0.959 43 N CB 0.275 38.833 38.487 0.117 0.000 1.142 43 N HN 0.102 nan 8.380 nan 0.000 0.455 44 V N 2.860 122.547 119.914 -0.378 0.000 2.455 44 V HA 0.050 4.171 4.120 0.001 0.000 0.273 44 V C 1.355 177.383 176.094 -0.112 0.000 1.045 44 V CA -0.137 61.958 62.300 -0.342 0.000 0.976 44 V CB 0.271 31.655 31.823 -0.732 0.000 0.993 44 V HN 0.580 nan 8.190 nan 0.000 0.475 45 I N 1.838 122.407 120.570 -0.003 0.000 4.181 45 I HA 0.401 4.571 4.170 0.001 0.000 0.331 45 I C 0.421 176.572 176.117 0.058 0.000 1.312 45 I CA 0.479 61.799 61.300 0.033 0.000 1.146 45 I CB -0.029 38.001 38.000 0.049 0.000 1.074 45 I HN 0.654 nan 8.210 nan 0.000 0.402 46 Q N 0.326 120.172 119.800 0.076 0.000 2.377 46 Q HA 0.611 4.951 4.340 0.001 0.000 0.279 46 Q C -1.510 174.552 176.000 0.104 0.000 1.049 46 Q CA -0.543 55.311 55.803 0.084 0.000 0.825 46 Q CB 2.346 31.137 28.738 0.089 0.000 1.401 46 Q HN 0.196 nan 8.270 nan 0.000 0.404 47 T N 2.962 117.568 114.554 0.085 0.000 2.848 47 T HA 0.553 4.903 4.350 0.001 0.000 0.285 47 T C -1.047 173.674 174.700 0.034 0.000 0.995 47 T CA -0.709 61.429 62.100 0.062 0.000 0.970 47 T CB 0.960 69.874 68.868 0.077 0.000 0.976 47 T HN 0.528 nan 8.240 nan 0.000 0.441 48 N N 1.922 120.652 118.700 0.049 0.000 2.531 48 N HA 0.683 5.424 4.740 0.001 0.000 0.290 48 N C -1.003 174.633 175.510 0.211 0.000 1.257 48 N CA -0.860 52.225 53.050 0.058 0.000 0.863 48 N CB 1.739 40.163 38.487 -0.105 0.000 1.320 48 N HN 0.555 nan 8.380 nan 0.000 0.538 49 M N 0.414 120.139 119.600 0.208 0.000 2.421 49 M HA 0.418 4.898 4.480 0.001 0.000 0.287 49 M C -1.545 174.936 176.300 0.301 0.000 1.183 49 M CA -0.463 54.992 55.300 0.259 0.000 0.916 49 M CB 1.759 34.437 32.600 0.129 0.000 1.701 49 M HN 0.706 nan 8.290 nan 0.000 0.470 50 S N 2.734 118.652 115.700 0.364 0.000 2.570 50 S HA 0.746 5.216 4.470 0.001 0.000 0.286 50 S C -1.297 173.455 174.600 0.253 0.000 1.099 50 S CA -0.710 57.675 58.200 0.309 0.000 0.913 50 S CB 2.058 65.504 63.200 0.410 0.000 1.085 50 S HN 0.624 nan 8.310 nan 0.000 0.480 51 F N 1.784 121.793 119.950 0.098 0.000 2.443 51 F HA 0.751 5.277 4.527 -0.000 0.000 0.335 51 F C -0.603 175.246 175.800 0.080 0.000 1.104 51 F CA -0.177 57.861 58.000 0.063 0.000 1.013 51 F CB 1.800 40.821 39.000 0.034 0.000 1.136 51 F HN 0.708 nan 8.300 nan 0.000 0.470 52 S N 5.127 120.301 115.700 -0.876 0.000 2.571 52 S HA 0.551 5.021 4.470 0.001 0.000 0.284 52 S C -0.683 173.449 174.600 -0.781 0.000 1.128 52 S CA -0.977 56.880 58.200 -0.572 0.000 0.970 52 S CB 1.650 64.765 63.200 -0.142 0.000 1.039 52 S HN 0.672 nan 8.310 nan 0.000 0.485 53 R N 1.366 121.592 120.500 -0.458 0.000 2.784 53 R HA 0.161 4.501 4.340 0.001 0.000 0.266 53 R C 0.352 176.541 176.300 -0.185 0.000 1.044 53 R CA -0.374 55.580 56.100 -0.244 0.000 1.151 53 R CB 0.335 30.586 30.300 -0.082 0.000 1.037 53 R HN 0.542 nan 8.270 nan 0.000 0.478 54 K N 0.811 121.142 120.400 -0.115 0.000 2.511 54 K HA -0.080 4.241 4.320 0.001 0.000 0.280 54 K C 0.774 177.325 176.600 -0.081 0.000 1.008 54 K CA 1.301 57.539 56.287 -0.080 0.000 1.050 54 K CB 0.088 32.562 32.500 -0.043 0.000 0.889 54 K HN 0.765 nan 8.250 nan 0.000 0.484 55 G N 2.024 110.773 108.800 -0.085 0.000 2.234 55 G HA2 -0.253 3.708 3.960 0.001 0.000 0.235 55 G HA3 -0.253 3.708 3.960 0.001 0.000 0.235 55 G C 0.013 174.808 174.900 -0.175 0.000 0.997 55 G CA -0.001 45.038 45.100 -0.102 0.000 0.623 55 G HN 0.582 nan 8.290 nan 0.000 0.514 56 V N 1.404 121.206 119.914 -0.187 0.000 2.599 56 V HA 0.380 4.501 4.120 0.001 0.000 0.300 56 V C 0.855 176.704 176.094 -0.408 0.000 1.034 56 V CA 0.239 62.384 62.300 -0.259 0.000 1.115 56 V CB 1.546 33.241 31.823 -0.212 0.000 0.934 56 V HN 0.342 nan 8.190 nan 0.000 0.485 57 V N 7.223 126.813 119.914 -0.539 0.000 2.459 57 V HA 0.545 4.666 4.120 0.001 0.000 0.295 57 V C 0.084 175.751 176.094 -0.712 0.000 1.029 57 V CA -0.775 61.045 62.300 -0.799 0.000 0.874 57 V CB 1.779 33.010 31.823 -0.987 0.000 0.985 57 V HN 0.829 nan 8.190 nan 0.000 0.438 58 R N 2.798 122.745 120.500 -0.921 0.000 2.534 58 R HA 0.819 5.159 4.340 0.001 0.000 0.301 58 R C 0.171 176.032 176.300 -0.731 0.000 0.961 58 R CA -0.215 55.454 56.100 -0.719 0.000 0.871 58 R CB 2.117 31.994 30.300 -0.706 0.000 1.170 58 R HN 1.075 nan 8.270 nan 0.000 0.446 59 G N 1.614 109.972 108.800 -0.738 0.000 2.315 59 G HA2 -0.015 3.945 3.960 0.001 0.000 0.296 59 G HA3 -0.015 3.945 3.960 0.001 0.000 0.296 59 G C -1.581 173.121 174.900 -0.330 0.000 1.289 59 G CA -1.161 43.403 45.100 -0.893 0.000 0.996 59 G HN 0.347 nan 8.290 nan 0.000 0.487 60 L N 1.781 122.966 121.223 -0.062 0.000 2.255 60 L HA 0.491 4.832 4.340 0.001 0.000 0.289 60 L C -0.210 176.760 176.870 0.167 0.000 1.046 60 L CA -0.966 53.861 54.840 -0.022 0.000 0.816 60 L CB 0.980 43.115 42.059 0.126 0.000 1.197 60 L HN 0.454 nan 8.230 nan 0.000 0.427 61 H N 3.303 122.508 119.070 0.224 0.000 2.463 61 H HA 0.622 5.179 4.556 0.001 0.000 0.332 61 H C -0.776 174.797 175.328 0.408 0.000 1.127 61 H CA -0.613 55.567 56.048 0.220 0.000 1.238 61 H CB 1.609 31.458 29.762 0.145 0.000 1.478 61 H HN 0.504 nan 8.280 nan 0.000 0.499 62 Y N -1.464 119.023 120.300 0.311 0.000 2.656 62 Y HA 0.445 4.995 4.550 0.001 0.000 0.334 62 Y C -1.209 174.826 175.900 0.225 0.000 1.179 62 Y CA -1.158 57.118 58.100 0.293 0.000 1.050 62 Y CB 1.187 39.870 38.460 0.372 0.000 1.308 62 Y HN 0.400 nan 8.280 nan 0.000 0.456 63 Q N 2.439 122.440 119.800 0.336 0.000 2.316 63 Q HA 0.491 4.832 4.340 0.001 0.000 0.264 63 Q C -0.736 175.389 176.000 0.208 0.000 0.987 63 Q CA -1.259 54.651 55.803 0.179 0.000 0.852 63 Q CB 2.449 31.273 28.738 0.143 0.000 1.287 63 Q HN 0.817 nan 8.270 nan 0.000 0.448 64 R N 0.539 121.044 120.500 0.009 0.000 2.637 64 R HA 0.363 4.704 4.340 0.001 0.000 0.269 64 R C -0.286 175.959 176.300 -0.092 0.000 1.089 64 R CA -0.606 55.336 56.100 -0.263 0.000 1.177 64 R CB 0.063 30.241 30.300 -0.204 0.000 1.091 64 R HN 0.254 nan 8.270 nan 0.000 0.540 65 T N 2.622 117.078 114.554 -0.164 0.000 2.946 65 T HA 0.054 4.405 4.350 0.001 0.000 0.311 65 T C -1.545 173.204 174.700 0.081 0.000 1.063 65 T CA -0.540 61.570 62.100 0.017 0.000 1.139 65 T CB 0.617 69.510 68.868 0.041 0.000 0.994 65 T HN 0.589 nan 8.240 nan 0.000 0.547 66 P HA 0.240 nan 4.420 nan 0.000 0.258 66 P C 0.073 177.339 177.300 -0.057 0.000 1.416 66 P CA 0.016 63.126 63.100 0.017 0.000 0.927 66 P CB 0.410 32.123 31.700 0.020 0.000 1.444 67 K N 1.127 121.435 120.400 -0.154 0.000 2.832 67 K HA 0.120 4.441 4.320 0.001 0.000 0.211 67 K C 0.664 177.277 176.600 0.021 0.000 1.112 67 K CA -0.115 56.070 56.287 -0.169 0.000 1.108 67 K CB 0.647 32.857 32.500 -0.483 0.000 0.899 67 K HN 0.325 nan 8.250 nan 0.000 0.464 68 E N 1.181 121.455 120.200 0.124 0.000 2.415 68 E HA -0.013 4.338 4.350 0.001 0.000 0.262 68 E C -0.766 175.927 176.600 0.155 0.000 1.038 68 E CA 0.339 56.877 56.400 0.231 0.000 0.921 68 E CB 0.830 30.735 29.700 0.342 0.000 0.950 68 E HN 0.121 nan 8.360 nan 0.000 0.438 69 Q N 1.105 120.989 119.800 0.140 0.000 2.337 69 Q HA 0.539 4.880 4.340 0.001 0.000 0.270 69 Q C -0.312 175.680 176.000 -0.012 0.000 1.043 69 Q CA -0.854 55.016 55.803 0.113 0.000 0.794 69 Q CB 2.322 31.163 28.738 0.172 0.000 1.281 69 Q HN 0.759 nan 8.270 nan 0.000 0.446 70 G N 1.925 110.727 108.800 0.002 0.000 2.476 70 G HA2 0.555 4.515 3.960 0.001 0.000 0.286 70 G HA3 0.555 4.515 3.960 0.001 0.000 0.286 70 G C -0.776 174.200 174.900 0.127 0.000 1.177 70 G CA -0.324 44.745 45.100 -0.053 0.000 0.870 70 G HN 0.398 nan 8.290 nan 0.000 0.528 71 K N 0.312 120.693 120.400 -0.031 0.000 2.513 71 K HA 0.398 4.719 4.320 0.001 0.000 0.251 71 K C -1.139 175.623 176.600 0.271 0.000 0.939 71 K CA -0.523 55.853 56.287 0.149 0.000 0.793 71 K CB 2.674 35.191 32.500 0.028 0.000 1.241 71 K HN 0.347 nan 8.250 nan 0.000 0.431 72 I N 4.304 125.129 120.570 0.426 0.000 2.330 72 I HA 0.326 4.497 4.170 0.001 0.000 0.289 72 I C -0.473 175.860 176.117 0.361 0.000 1.001 72 I CA -0.839 60.743 61.300 0.470 0.000 1.193 72 I CB 0.904 39.254 38.000 0.583 0.000 1.345 72 I HN 0.312 nan 8.210 nan 0.000 0.461 73 I N 6.710 127.408 120.570 0.214 0.000 2.377 73 I HA 0.436 4.607 4.170 0.001 0.000 0.293 73 I C -0.644 175.605 176.117 0.220 0.000 0.987 73 I CA -0.595 60.748 61.300 0.070 0.000 1.185 73 I CB 1.254 39.205 38.000 -0.082 0.000 1.341 73 I HN 0.399 nan 8.210 nan 0.000 0.455 74 F N 6.351 126.268 119.950 -0.056 0.000 2.591 74 F HA 0.617 5.145 4.527 0.002 0.000 0.309 74 F C -1.194 174.560 175.800 -0.076 0.000 1.098 74 F CA -0.800 57.228 58.000 0.046 0.000 0.937 74 F CB 1.877 41.017 39.000 0.233 0.000 1.250 74 F HN 0.031 nan 8.300 nan 0.000 0.447 75 V N 7.679 127.214 119.914 -0.631 0.000 2.327 75 V HA 0.293 4.414 4.120 0.001 0.000 0.272 75 V C -1.896 173.829 176.094 -0.615 0.000 1.019 75 V CA -1.006 60.976 62.300 -0.530 0.000 0.814 75 V CB 1.109 32.719 31.823 -0.355 0.000 1.040 75 V HN 0.679 nan 8.190 nan 0.000 0.440 76 P HA -0.001 nan 4.420 nan 0.000 0.237 76 P C 0.320 177.573 177.300 -0.078 0.000 1.178 76 P CA 0.728 63.684 63.100 -0.239 0.000 0.766 76 P CB 0.679 32.356 31.700 -0.039 0.000 0.876 77 K N 0.161 120.497 120.400 -0.107 0.000 2.588 77 K HA 0.468 4.788 4.320 0.001 0.000 0.250 77 K C 0.046 176.604 176.600 -0.070 0.000 0.972 77 K CA 0.241 56.505 56.287 -0.038 0.000 0.821 77 K CB 1.789 34.311 32.500 0.037 0.000 1.249 77 K HN 0.224 nan 8.250 nan 0.000 0.442 78 G N 3.325 112.081 108.800 -0.074 0.000 2.475 78 G HA2 -0.176 3.784 3.960 0.001 0.000 0.223 78 G HA3 -0.176 3.784 3.960 0.001 0.000 0.223 78 G C -1.241 173.585 174.900 -0.125 0.000 1.201 78 G CA -0.219 44.832 45.100 -0.082 0.000 0.962 78 G HN 0.710 nan 8.290 nan 0.000 0.586 79 R N -0.148 120.278 120.500 -0.122 0.000 2.678 79 R HA 0.538 4.879 4.340 0.001 0.000 0.267 79 R C -0.615 175.633 176.300 -0.086 0.000 1.173 79 R CA -0.194 55.841 56.100 -0.109 0.000 1.061 79 R CB 0.661 30.915 30.300 -0.077 0.000 1.262 79 R HN 1.380 nan 8.270 nan 0.000 0.427 80 I N 0.992 121.511 120.570 -0.084 0.000 2.934 80 I HA 0.524 4.694 4.170 0.001 0.000 0.306 80 I C -1.389 174.767 176.117 0.065 0.000 1.110 80 I CA -1.210 60.076 61.300 -0.024 0.000 1.019 80 I CB 2.352 40.247 38.000 -0.176 0.000 1.227 80 I HN 0.495 nan 8.210 nan 0.000 0.434 81 L N 3.596 124.923 121.223 0.174 0.000 2.272 81 L HA 0.409 4.750 4.340 0.001 0.000 0.284 81 L C -0.956 176.115 176.870 0.335 0.000 1.045 81 L CA -0.102 54.877 54.840 0.233 0.000 0.842 81 L CB 0.830 43.066 42.059 0.294 0.000 1.224 81 L HN 0.726 nan 8.230 nan 0.000 0.430 82 D N 2.756 123.315 120.400 0.265 0.000 2.210 82 D HA 0.470 5.111 4.640 0.001 0.000 0.249 82 D C -0.924 175.566 176.300 0.317 0.000 1.062 82 D CA -0.015 54.187 54.000 0.336 0.000 0.891 82 D CB 1.797 42.754 40.800 0.260 0.000 1.186 82 D HN 0.140 nan 8.370 nan 0.000 0.432 83 V N 1.777 121.914 119.914 0.372 0.000 2.709 83 V HA 0.774 4.895 4.120 0.001 0.000 0.308 83 V C -0.532 175.751 176.094 0.315 0.000 1.062 83 V CA -0.999 61.467 62.300 0.277 0.000 0.901 83 V CB 1.661 33.579 31.823 0.158 0.000 1.003 83 V HN 0.713 nan 8.190 nan 0.000 0.425 84 A N 3.644 126.622 122.820 0.264 0.000 2.332 84 A HA 0.812 5.133 4.320 0.001 0.000 0.300 84 A C -0.852 176.952 177.584 0.367 0.000 1.153 84 A CA -0.605 51.603 52.037 0.284 0.000 0.764 84 A CB 1.649 20.709 19.000 0.099 0.000 1.174 84 A HN 1.332 nan 8.150 nan 0.000 0.467 85 V N 2.398 122.499 119.914 0.311 0.000 2.459 85 V HA 0.456 4.576 4.120 0.001 0.000 0.295 85 V C -0.446 175.595 176.094 -0.089 0.000 1.029 85 V CA -0.647 61.761 62.300 0.179 0.000 0.874 85 V CB 1.474 33.346 31.823 0.082 0.000 0.985 85 V HN 0.847 nan 8.190 nan 0.000 0.438 86 D N 4.266 124.497 120.400 -0.283 0.000 2.412 86 D HA 0.021 4.662 4.640 0.001 0.000 0.257 86 D C 0.232 176.179 176.300 -0.587 0.000 1.217 86 D CA 0.709 54.216 54.000 -0.822 0.000 0.897 86 D CB 1.626 42.134 40.800 -0.487 0.000 1.132 86 D HN 0.474 nan 8.370 nan 0.000 0.493 87 V N 5.599 125.169 119.914 -0.574 0.000 3.176 87 V HA 0.150 4.270 4.120 0.001 0.000 0.332 87 V C 0.309 176.466 176.094 0.105 0.000 1.414 87 V CA -0.207 61.938 62.300 -0.258 0.000 1.133 87 V CB -0.339 31.207 31.823 -0.461 0.000 1.088 87 V HN 0.383 nan 8.190 nan 0.000 0.473 88 R N 0.849 121.369 120.500 0.034 0.000 2.196 88 R HA 0.332 4.672 4.340 0.001 0.000 0.340 88 R C 1.191 177.510 176.300 0.031 0.000 1.043 88 R CA -0.485 55.648 56.100 0.055 0.000 0.883 88 R CB 0.923 31.162 30.300 -0.102 0.000 1.078 88 R HN -0.051 nan 8.270 nan 0.000 0.462 89 K N 1.520 121.790 120.400 -0.217 0.000 2.074 89 K HA -0.152 4.169 4.320 0.001 0.000 0.209 89 K C 1.645 177.988 176.600 -0.427 0.000 1.048 89 K CA 2.233 58.091 56.287 -0.714 0.000 0.926 89 K CB -0.036 32.158 32.500 -0.510 0.000 0.713 89 K HN 0.615 nan 8.250 nan 0.000 0.444 90 S N -0.358 115.228 115.700 -0.189 0.000 2.496 90 S HA 0.001 4.471 4.470 0.001 0.000 0.224 90 S C 1.035 175.604 174.600 -0.053 0.000 0.996 90 S CA 0.153 58.289 58.200 -0.106 0.000 0.927 90 S CB -0.096 63.067 63.200 -0.062 0.000 0.774 90 S HN 0.186 nan 8.310 nan 0.000 0.524 91 S N 3.327 119.010 115.700 -0.029 0.000 2.552 91 S HA 0.182 4.653 4.470 0.001 0.000 0.289 91 S C -1.005 173.617 174.600 0.037 0.000 1.304 91 S CA -1.039 57.165 58.200 0.007 0.000 1.063 91 S CB 0.726 63.923 63.200 -0.004 0.000 0.848 91 S HN 0.286 nan 8.310 nan 0.000 0.499 92 P HA -0.027 nan 4.420 nan 0.000 0.225 92 P C 0.749 178.080 177.300 0.052 0.000 1.148 92 P CA 1.055 64.176 63.100 0.036 0.000 0.779 92 P CB -0.386 31.328 31.700 0.023 0.000 0.780 93 T N -4.743 109.842 114.554 0.051 0.000 3.215 93 T HA 0.198 4.548 4.350 0.001 0.000 0.271 93 T C 0.106 174.827 174.700 0.035 0.000 1.012 93 T CA -0.814 61.308 62.100 0.036 0.000 0.899 93 T CB -1.235 67.647 68.868 0.024 0.000 1.089 93 T HN -0.155 nan 8.240 nan 0.000 0.552 94 F N 2.808 122.712 119.950 -0.076 0.000 2.612 94 F HA 0.389 4.917 4.527 0.001 0.000 0.389 94 F C 1.452 177.227 175.800 -0.042 0.000 1.055 94 F CA 1.282 59.224 58.000 -0.098 0.000 1.232 94 F CB -0.215 38.735 39.000 -0.084 0.000 1.044 94 F HN 0.464 nan 8.300 nan 0.000 0.560 95 G N 3.838 112.210 108.800 -0.714 0.000 2.217 95 G HA2 -0.241 3.719 3.960 0.001 0.000 0.246 95 G HA3 -0.241 3.719 3.960 0.001 0.000 0.246 95 G C 0.346 175.245 174.900 -0.001 0.000 0.990 95 G CA 0.073 44.901 45.100 -0.454 0.000 0.627 95 G HN 0.615 nan 8.290 nan 0.000 0.522 96 K N 0.147 120.525 120.400 -0.036 0.000 2.107 96 K HA 0.649 4.969 4.320 0.001 0.000 0.251 96 K C 0.002 176.657 176.600 0.091 0.000 1.012 96 K CA -0.138 56.135 56.287 -0.024 0.000 0.920 96 K CB 0.925 33.374 32.500 -0.084 0.000 1.033 96 K HN 0.751 nan 8.250 nan 0.000 0.478 97 Y N -3.695 116.634 120.300 0.047 0.000 2.597 97 Y HA 0.584 5.135 4.550 0.000 0.000 0.340 97 Y C -0.976 174.958 175.900 0.057 0.000 1.097 97 Y CA -1.427 56.718 58.100 0.075 0.000 1.037 97 Y CB 0.927 39.425 38.460 0.064 0.000 1.305 97 Y HN 0.084 nan 8.280 nan 0.000 0.463 98 V N 2.669 122.733 119.914 0.251 0.000 2.459 98 V HA 0.454 4.575 4.120 0.001 0.000 0.295 98 V C -0.620 175.617 176.094 0.238 0.000 1.029 98 V CA -1.079 61.317 62.300 0.160 0.000 0.874 98 V CB 1.645 33.513 31.823 0.073 0.000 0.985 98 V HN 0.742 nan 8.190 nan 0.000 0.438 99 K N 3.330 123.857 120.400 0.212 0.000 2.182 99 K HA 0.857 5.177 4.320 0.001 0.000 0.262 99 K C -0.615 176.064 176.600 0.132 0.000 0.957 99 K CA -0.430 55.960 56.287 0.172 0.000 0.842 99 K CB 2.181 34.771 32.500 0.150 0.000 1.099 99 K HN 0.782 nan 8.250 nan 0.000 0.438 100 A N 2.416 125.320 122.820 0.140 0.000 2.398 100 A HA 0.238 4.559 4.320 0.001 0.000 0.301 100 A C -1.083 176.578 177.584 0.130 0.000 1.041 100 A CA -0.683 51.432 52.037 0.129 0.000 0.711 100 A CB 1.120 20.197 19.000 0.128 0.000 1.240 100 A HN 0.816 nan 8.150 nan 0.000 0.420 101 E N 2.695 122.961 120.200 0.110 0.000 2.217 101 E HA 0.422 4.773 4.350 0.001 0.000 0.279 101 E C -1.148 175.488 176.600 0.061 0.000 1.068 101 E CA -0.095 56.349 56.400 0.074 0.000 0.882 101 E CB 0.290 30.014 29.700 0.040 0.000 1.039 101 E HN 0.579 nan 8.360 nan 0.000 0.418 102 L N 5.293 126.530 121.223 0.023 0.000 2.322 102 L HA 0.490 4.830 4.340 0.001 0.000 0.281 102 L C -0.303 176.494 176.870 -0.120 0.000 1.014 102 L CA -0.899 53.931 54.840 -0.016 0.000 0.815 102 L CB 1.220 43.284 42.059 0.008 0.000 1.247 102 L HN 0.625 nan 8.230 nan 0.000 0.421 103 N N -0.248 118.338 118.700 -0.190 0.000 2.853 103 N HA 0.176 4.917 4.740 0.001 0.000 0.258 103 N C -0.039 175.262 175.510 -0.350 0.000 1.444 103 N CA -0.949 51.957 53.050 -0.240 0.000 0.837 103 N CB 0.724 39.093 38.487 -0.197 0.000 1.489 103 N HN 0.573 nan 8.380 nan 0.000 0.529 104 E N -1.218 118.774 120.200 -0.346 0.000 2.358 104 E HA -0.110 4.241 4.350 0.001 0.000 0.195 104 E C 0.862 177.018 176.600 -0.740 0.000 1.010 104 E CA 0.683 56.805 56.400 -0.462 0.000 0.856 104 E CB 0.090 29.655 29.700 -0.224 0.000 0.795 104 E HN 0.742 nan 8.360 nan 0.000 0.504 105 E N 1.772 121.667 120.200 -0.509 0.000 2.042 105 E HA -0.167 4.184 4.350 0.001 0.000 0.189 105 E C 1.808 178.096 176.600 -0.519 0.000 0.974 105 E CA 1.312 57.436 56.400 -0.460 0.000 0.806 105 E CB 0.019 29.555 29.700 -0.274 0.000 0.769 105 E HN 0.376 nan 8.360 nan 0.000 0.451 106 N N -0.187 118.201 118.700 -0.520 0.000 2.396 106 N HA -0.165 4.576 4.740 0.001 0.000 0.180 106 N C -0.094 175.172 175.510 -0.407 0.000 1.028 106 N CA 1.354 54.008 53.050 -0.660 0.000 0.893 106 N CB -0.646 37.147 38.487 -1.156 0.000 0.967 106 N HN 0.287 nan 8.380 nan 0.000 0.440 107 H N -2.196 116.748 119.070 -0.209 0.000 2.806 107 H HA -0.209 4.348 4.556 0.002 0.000 0.303 107 H C -0.571 174.936 175.328 0.298 0.000 1.089 107 H CA 0.975 57.040 56.048 0.029 0.000 1.165 107 H CB -2.038 27.809 29.762 0.142 0.000 1.350 107 H HN 0.234 nan 8.280 nan 0.000 0.373 108 Y N 0.145 120.548 120.300 0.172 0.000 2.426 108 Y HA 0.289 4.840 4.550 0.002 0.000 0.344 108 Y C 1.105 177.164 175.900 0.264 0.000 1.256 108 Y CA -0.398 57.811 58.100 0.181 0.000 1.451 108 Y CB 0.424 38.937 38.460 0.089 0.000 1.342 108 Y HN 0.121 nan 8.280 nan 0.000 0.600 109 M N 2.460 122.310 119.600 0.417 0.000 2.530 109 M HA 0.417 4.897 4.480 0.001 0.000 0.307 109 M C -1.592 174.854 176.300 0.242 0.000 1.161 109 M CA -1.042 54.483 55.300 0.376 0.000 0.903 109 M CB 2.529 35.379 32.600 0.417 0.000 1.711 109 M HN 0.369 nan 8.290 nan 0.000 0.451 110 L N 2.750 124.105 121.223 0.220 0.000 2.305 110 L HA 0.474 4.815 4.340 0.001 0.000 0.284 110 L C -1.392 175.601 176.870 0.205 0.000 1.013 110 L CA -0.030 54.906 54.840 0.159 0.000 0.819 110 L CB 1.174 43.294 42.059 0.102 0.000 1.227 110 L HN 0.759 nan 8.230 nan 0.000 0.417 111 W N 8.238 129.544 121.300 0.009 0.000 2.331 111 W HA 0.503 5.163 4.660 0.000 0.000 0.306 111 W C -1.511 174.955 176.519 -0.088 0.000 1.162 111 W CA -0.778 56.564 57.345 -0.004 0.000 1.232 111 W CB 1.031 30.489 29.460 -0.003 0.000 1.235 111 W HN 0.402 nan 8.180 nan 0.000 0.479 112 I N 9.517 129.582 120.570 -0.842 0.000 2.448 112 I HA 0.213 4.383 4.170 0.001 0.000 0.281 112 I C -2.021 173.269 176.117 -1.379 0.000 1.027 112 I CA -2.306 58.416 61.300 -0.964 0.000 1.111 112 I CB 1.718 39.439 38.000 -0.466 0.000 1.236 112 I HN 0.138 nan 8.210 nan 0.000 0.452 113 P HA 0.257 nan 4.420 nan 0.000 0.274 113 P C -2.547 174.507 177.300 -0.410 0.000 1.256 113 P CA -1.653 60.889 63.100 -0.930 0.000 0.795 113 P CB -0.345 31.125 31.700 -0.382 0.000 1.038 114 P HA 0.065 nan 4.420 nan 0.000 0.265 114 P C 0.884 177.950 177.300 -0.390 0.000 1.187 114 P CA 1.542 64.473 63.100 -0.282 0.000 0.766 114 P CB -0.165 31.365 31.700 -0.284 0.000 0.820 115 G N 0.446 108.673 108.800 -0.954 0.000 2.179 115 G HA2 -0.187 3.774 3.960 0.001 0.000 0.220 115 G HA3 -0.187 3.774 3.960 0.001 0.000 0.220 115 G C -0.319 174.009 174.900 -0.954 0.000 0.990 115 G CA -0.652 43.528 45.100 -1.534 0.000 0.646 115 G HN 0.369 nan 8.290 nan 0.000 0.517 116 F N 1.166 120.830 119.950 -0.477 0.000 2.508 116 F HA 0.782 5.309 4.527 0.001 0.000 0.325 116 F C 0.536 176.288 175.800 -0.081 0.000 1.090 116 F CA -0.559 57.294 58.000 -0.245 0.000 0.945 116 F CB 2.147 41.036 39.000 -0.185 0.000 1.156 116 F HN 0.281 nan 8.300 nan 0.000 0.463 117 A N 2.541 125.410 122.820 0.082 0.000 2.289 117 A HA 0.322 4.643 4.320 0.001 0.000 0.298 117 A C -0.851 176.924 177.584 0.319 0.000 1.208 117 A CA -0.318 51.869 52.037 0.249 0.000 0.845 117 A CB 0.008 19.098 19.000 0.151 0.000 1.125 117 A HN 0.878 nan 8.150 nan 0.000 0.517 118 H N 1.908 121.134 119.070 0.260 0.000 2.459 118 H HA 0.621 5.177 4.556 0.001 0.000 0.332 118 H C -0.027 175.409 175.328 0.179 0.000 1.094 118 H CA 0.078 56.266 56.048 0.232 0.000 1.224 118 H CB 1.457 31.375 29.762 0.260 0.000 1.449 118 H HN 0.814 nan 8.280 nan 0.000 0.484 119 G N 3.563 112.224 108.800 -0.232 0.000 2.684 119 G HA2 0.490 4.451 3.960 0.001 0.000 0.290 119 G HA3 0.490 4.451 3.960 0.001 0.000 0.290 119 G C -1.920 172.965 174.900 -0.025 0.000 1.425 119 G CA -0.765 44.149 45.100 -0.310 0.000 0.822 119 G HN 0.595 nan 8.290 nan 0.000 0.482 120 F N -1.689 118.144 119.950 -0.195 0.000 2.668 120 F HA 0.792 5.320 4.527 0.000 0.000 0.309 120 F C -1.024 174.512 175.800 -0.441 0.000 1.117 120 F CA -1.334 56.611 58.000 -0.091 0.000 0.951 120 F CB 1.954 40.936 39.000 -0.031 0.000 1.323 120 F HN 0.616 nan 8.300 nan 0.000 0.451 121 Q N 2.114 121.855 119.800 -0.097 0.000 2.293 121 Q HA 0.762 5.103 4.340 0.001 0.000 0.261 121 Q C -0.954 175.135 176.000 0.150 0.000 0.960 121 Q CA -1.098 54.586 55.803 -0.198 0.000 0.882 121 Q CB 2.016 30.634 28.738 -0.201 0.000 1.275 121 Q HN 1.104 nan 8.270 nan 0.000 0.445 122 A N 5.162 128.044 122.820 0.103 0.000 2.396 122 A HA 0.206 4.526 4.320 0.001 0.000 0.279 122 A C 0.508 178.088 177.584 -0.006 0.000 1.165 122 A CA -0.193 51.877 52.037 0.054 0.000 0.824 122 A CB 0.001 18.996 19.000 -0.008 0.000 1.100 122 A HN 1.017 nan 8.150 nan 0.000 0.516 123 L N 1.414 122.638 121.223 0.002 0.000 2.341 123 L HA 0.090 4.430 4.340 0.001 0.000 0.214 123 L C 1.210 178.070 176.870 -0.018 0.000 1.115 123 L CA 0.900 55.742 54.840 0.003 0.000 0.820 123 L CB -0.313 41.755 42.059 0.014 0.000 0.944 123 L HN 0.959 nan 8.230 nan 0.000 0.452 124 E N -1.812 118.366 120.200 -0.037 0.000 2.460 124 E HA 0.213 4.563 4.350 0.001 0.000 0.277 124 E C -1.343 175.213 176.600 -0.073 0.000 1.010 124 E CA -0.987 55.389 56.400 -0.040 0.000 0.838 124 E CB 0.879 30.563 29.700 -0.027 0.000 1.448 124 E HN -0.230 nan 8.360 nan 0.000 0.462 125 D N 0.773 121.137 120.400 -0.059 0.000 2.531 125 D HA 0.226 4.866 4.640 0.001 0.000 0.239 125 D C -0.917 175.311 176.300 -0.121 0.000 1.144 125 D CA 0.725 54.652 54.000 -0.122 0.000 0.869 125 D CB 0.723 41.581 40.800 0.096 0.000 1.160 125 D HN 0.343 nan 8.370 nan 0.000 0.484 126 S N 1.424 116.944 115.700 -0.301 0.000 2.547 126 S HA 0.500 4.971 4.470 0.001 0.000 0.281 126 S C -0.036 174.484 174.600 -0.133 0.000 1.118 126 S CA -0.755 57.339 58.200 -0.176 0.000 0.947 126 S CB 1.260 64.337 63.200 -0.204 0.000 1.053 126 S HN 0.262 nan 8.310 nan 0.000 0.482 127 I N 2.531 123.108 120.570 0.011 0.000 2.342 127 I HA 0.401 4.571 4.170 0.001 0.000 0.291 127 I C -0.699 175.336 176.117 -0.137 0.000 1.010 127 I CA -0.517 60.808 61.300 0.042 0.000 1.308 127 I CB 1.094 39.154 38.000 0.100 0.000 1.400 127 I HN 0.246 nan 8.210 nan 0.000 0.488 128 V N 7.235 127.043 119.914 -0.177 0.000 2.555 128 V HA 0.467 4.588 4.120 0.001 0.000 0.302 128 V C -0.036 175.862 176.094 -0.326 0.000 1.038 128 V CA -0.672 61.394 62.300 -0.391 0.000 0.887 128 V CB 2.129 33.514 31.823 -0.729 0.000 0.991 128 V HN 0.397 nan 8.190 nan 0.000 0.434 129 I N 4.289 124.658 120.570 -0.335 0.000 2.441 129 I HA 0.473 4.644 4.170 0.001 0.000 0.295 129 I C -1.089 174.764 176.117 -0.441 0.000 0.994 129 I CA -0.698 60.436 61.300 -0.276 0.000 1.144 129 I CB 1.613 39.502 38.000 -0.186 0.000 1.314 129 I HN 0.543 nan 8.210 nan 0.000 0.445 130 Y N 4.978 125.111 120.300 -0.278 0.000 2.338 130 Y HA 0.460 5.011 4.550 0.001 0.000 0.328 130 Y C -0.425 175.314 175.900 -0.268 0.000 0.965 130 Y CA -0.947 57.054 58.100 -0.166 0.000 1.208 130 Y CB 0.912 39.376 38.460 0.008 0.000 1.132 130 Y HN 0.230 nan 8.280 nan 0.000 0.469 131 F N 4.143 124.205 119.950 0.187 0.000 2.424 131 F HA 0.487 5.014 4.527 0.001 0.000 0.356 131 F C 0.132 176.006 175.800 0.122 0.000 1.110 131 F CA -0.793 57.254 58.000 0.078 0.000 1.161 131 F CB 0.470 39.445 39.000 -0.042 0.000 1.115 131 F HN 0.273 nan 8.300 nan 0.000 0.507 132 I N 2.709 123.432 120.570 0.255 0.000 2.441 132 I HA 0.446 4.616 4.170 0.001 0.000 0.295 132 I C 0.167 176.412 176.117 0.214 0.000 0.994 132 I CA -0.418 61.019 61.300 0.229 0.000 1.144 132 I CB 2.069 40.177 38.000 0.180 0.000 1.314 132 I HN 0.688 nan 8.210 nan 0.000 0.445 133 T N -0.069 114.666 114.554 0.301 0.000 2.910 133 T HA 0.602 4.952 4.350 0.001 0.000 0.287 133 T C 0.323 175.283 174.700 0.435 0.000 1.050 133 T CA -0.158 62.144 62.100 0.337 0.000 1.011 133 T CB 1.739 70.903 68.868 0.493 0.000 1.195 133 T HN 0.848 nan 8.240 nan 0.000 0.540 134 H N 0.114 119.271 119.070 0.146 0.000 4.856 134 H HA -0.176 4.380 4.556 0.001 0.000 0.059 134 H C -0.127 175.256 175.328 0.093 0.000 0.596 134 H CA 2.288 58.412 56.048 0.127 0.000 0.946 134 H CB -1.643 28.211 29.762 0.154 0.000 0.453 134 H HN 0.823 nan 8.280 nan 0.000 0.801 135 N N 0.523 119.366 118.700 0.238 0.000 2.329 135 N HA 0.429 5.169 4.740 0.001 0.000 0.282 135 N C -1.208 174.374 175.510 0.120 0.000 1.198 135 N CA -0.719 52.410 53.050 0.132 0.000 0.790 135 N CB 2.702 41.240 38.487 0.085 0.000 1.579 135 N HN 0.315 nan 8.380 nan 0.000 0.475 136 E N -0.016 120.238 120.200 0.089 0.000 2.351 136 E HA 0.102 4.453 4.350 0.001 0.000 0.255 136 E C -0.781 175.895 176.600 0.127 0.000 1.188 136 E CA -0.565 55.904 56.400 0.114 0.000 0.940 136 E CB 0.577 30.339 29.700 0.103 0.000 1.094 136 E HN 0.457 nan 8.360 nan 0.000 0.474 137 Y N 1.129 121.441 120.300 0.021 0.000 2.944 137 Y HA -0.094 4.457 4.550 0.001 0.000 0.340 137 Y C -0.304 175.603 175.900 0.011 0.000 1.275 137 Y CA 0.525 58.630 58.100 0.008 0.000 1.590 137 Y CB 0.297 38.754 38.460 -0.004 0.000 1.218 137 Y HN 0.179 nan 8.280 nan 0.000 0.576 138 S N 8.270 123.715 115.700 -0.425 0.000 2.461 138 S HA 0.350 4.821 4.470 0.001 0.000 0.216 138 S C -1.870 172.526 174.600 -0.341 0.000 1.201 138 S CA -1.204 56.779 58.200 -0.362 0.000 1.171 138 S CB 0.797 63.914 63.200 -0.138 0.000 1.169 138 S HN 0.554 nan 8.310 nan 0.000 0.456 139 P HA -0.110 nan 4.420 nan 0.000 0.217 139 P C -1.657 175.551 177.300 -0.154 0.000 1.158 139 P CA 1.519 64.431 63.100 -0.313 0.000 0.887 139 P CB -0.743 30.800 31.700 -0.262 0.000 0.792 140 P HA -0.140 nan 4.420 nan 0.000 0.221 140 P C 0.748 177.870 177.300 -0.296 0.000 1.145 140 P CA 1.555 64.533 63.100 -0.202 0.000 0.795 140 P CB -0.518 31.033 31.700 -0.249 0.000 0.775 141 H N -1.985 117.005 119.070 -0.132 0.000 2.586 141 H HA 0.213 4.769 4.556 0.001 0.000 0.273 141 H C 0.307 175.551 175.328 -0.140 0.000 0.997 141 H CA -0.232 55.745 56.048 -0.118 0.000 1.177 141 H CB -0.256 29.454 29.762 -0.086 0.000 1.471 141 H HN 0.191 nan 8.280 nan 0.000 0.538 142 E N 2.248 122.408 120.200 -0.066 0.000 2.324 142 E HA 0.144 4.495 4.350 0.001 0.000 0.271 142 E C 0.047 176.511 176.600 -0.227 0.000 1.028 142 E CA -0.146 56.176 56.400 -0.130 0.000 0.890 142 E CB 0.676 30.310 29.700 -0.110 0.000 1.004 142 E HN 0.192 nan 8.360 nan 0.000 0.431 143 R N 1.387 121.636 120.500 -0.418 0.000 2.905 143 R HA 0.637 4.978 4.340 0.001 0.000 0.260 143 R C -0.593 175.363 176.300 -0.573 0.000 1.086 143 R CA -0.775 54.991 56.100 -0.556 0.000 0.978 143 R CB 1.012 30.825 30.300 -0.811 0.000 1.215 143 R HN 0.775 nan 8.270 nan 0.000 0.480 144 c N -1.102 117.332 118.600 -0.277 0.000 3.285 144 c HA 0.681 5.252 4.570 0.001 0.000 0.325 144 c C -0.767 173.454 174.090 0.218 0.000 1.304 144 c CA -1.037 55.336 56.329 0.074 0.000 1.319 144 c CB 1.031 43.668 42.510 0.211 0.000 1.640 144 c HN 0.609 nan 8.230 nan 0.000 0.477 145 I N 1.792 122.529 120.570 0.278 0.000 2.525 145 I HA 0.420 4.591 4.170 0.001 0.000 0.301 145 I C 0.877 177.076 176.117 0.137 0.000 0.992 145 I CA 0.112 61.504 61.300 0.154 0.000 1.162 145 I CB 1.633 39.652 38.000 0.031 0.000 1.332 145 I HN 0.983 nan 8.210 nan 0.000 0.458 146 S N 3.645 119.409 115.700 0.107 0.000 2.575 146 S HA -0.094 4.376 4.470 0.001 0.000 0.295 146 S C 1.318 175.986 174.600 0.113 0.000 1.267 146 S CA 0.021 58.291 58.200 0.118 0.000 1.074 146 S CB -0.084 63.132 63.200 0.027 0.000 0.829 146 S HN 0.513 nan 8.310 nan 0.000 0.497 147 Y N 3.985 124.369 120.300 0.140 0.000 2.228 147 Y HA -0.160 4.390 4.550 0.000 0.000 0.285 147 Y C 2.152 178.269 175.900 0.362 0.000 1.178 147 Y CA 1.622 59.880 58.100 0.262 0.000 1.202 147 Y CB -1.425 37.106 38.460 0.118 0.000 0.974 147 Y HN 0.689 nan 8.280 nan 0.000 0.527 148 S N -1.363 113.784 115.700 -0.922 0.000 2.555 148 S HA -0.206 4.264 4.470 0.001 0.000 0.230 148 S C 1.733 176.163 174.600 -0.284 0.000 0.978 148 S CA 0.432 58.187 58.200 -0.742 0.000 0.934 148 S CB -1.238 61.479 63.200 -0.804 0.000 0.766 148 S HN 0.625 nan 8.310 nan 0.000 0.533 149 Y N 1.941 122.078 120.300 -0.272 0.000 2.256 149 Y HA 0.104 4.655 4.550 0.001 0.000 0.288 149 Y C 0.661 176.352 175.900 -0.348 0.000 1.155 149 Y CA 0.758 58.717 58.100 -0.235 0.000 1.203 149 Y CB 0.003 38.359 38.460 -0.174 0.000 0.980 149 Y HN 0.224 nan 8.280 nan 0.000 0.530 150 I N 1.147 121.456 120.570 -0.434 0.000 2.498 150 I HA 0.119 4.290 4.170 0.001 0.000 0.301 150 I C -0.612 174.989 176.117 -0.859 0.000 0.984 150 I CA -0.758 60.029 61.300 -0.856 0.000 1.204 150 I CB 1.190 38.448 38.000 -1.237 0.000 1.362 150 I HN -0.014 nan 8.210 nan 0.000 0.471 151 D N 5.293 125.256 120.400 -0.729 0.000 2.347 151 D HA 0.199 4.840 4.640 0.001 0.000 0.235 151 D C -0.702 175.334 176.300 -0.440 0.000 1.149 151 D CA -0.010 53.732 54.000 -0.430 0.000 0.850 151 D CB 0.678 41.327 40.800 -0.252 0.000 1.061 151 D HN 0.259 nan 8.370 nan 0.000 0.487 152 W N 2.792 124.068 121.300 -0.040 0.000 2.376 152 W HA 0.256 4.915 4.660 -0.000 0.000 0.322 152 W C -0.855 175.660 176.519 -0.006 0.000 1.160 152 W CA -1.569 55.768 57.345 -0.014 0.000 1.218 152 W CB 0.654 30.120 29.460 0.011 0.000 1.205 152 W HN 0.295 nan 8.180 nan 0.000 0.559 153 P HA -0.050 nan 4.420 nan 0.000 0.221 153 P C 0.081 177.450 177.300 0.116 0.000 1.150 153 P CA 1.271 64.454 63.100 0.139 0.000 0.800 153 P CB 0.627 32.400 31.700 0.123 0.000 0.787 154 I N 0.742 121.391 120.570 0.131 0.000 2.321 154 I HA 0.171 4.342 4.170 0.001 0.000 0.291 154 I C 1.851 178.013 176.117 0.076 0.000 0.998 154 I CA -0.568 60.776 61.300 0.073 0.000 1.227 154 I CB 1.821 39.841 38.000 0.033 0.000 1.368 154 I HN -0.207 nan 8.210 nan 0.000 0.466 155 K N 4.443 124.877 120.400 0.057 0.000 2.097 155 K HA -0.092 4.228 4.320 0.001 0.000 0.205 155 K C 0.281 176.901 176.600 0.033 0.000 1.050 155 K CA 1.330 57.650 56.287 0.055 0.000 0.938 155 K CB 0.251 32.775 32.500 0.039 0.000 0.718 155 K HN 0.494 nan 8.250 nan 0.000 0.442 156 E N 1.669 121.875 120.200 0.010 0.000 1.972 156 E HA 0.080 4.431 4.350 0.001 0.000 0.292 156 E C -1.070 175.503 176.600 -0.045 0.000 1.193 156 E CA -0.154 56.238 56.400 -0.013 0.000 1.228 156 E CB 0.777 30.469 29.700 -0.014 0.000 1.167 156 E HN 0.017 nan 8.360 nan 0.000 0.479 157 V N 2.334 122.216 119.914 -0.054 0.000 2.686 157 V HA 0.192 4.313 4.120 0.001 0.000 0.295 157 V C 0.507 176.506 176.094 -0.158 0.000 1.055 157 V CA -0.213 62.010 62.300 -0.128 0.000 1.050 157 V CB 0.746 32.488 31.823 -0.136 0.000 0.984 157 V HN 0.445 nan 8.190 nan 0.000 0.482 158 I N 5.689 126.135 120.570 -0.207 0.000 2.439 158 I HA 0.525 4.696 4.170 0.001 0.000 0.283 158 I C -0.686 175.275 176.117 -0.261 0.000 1.023 158 I CA -0.064 61.121 61.300 -0.192 0.000 1.100 158 I CB 1.429 39.344 38.000 -0.142 0.000 1.238 158 I HN 0.422 nan 8.210 nan 0.000 0.445 159 I N 4.628 125.037 120.570 -0.267 0.000 2.647 159 I HA 0.296 4.466 4.170 0.001 0.000 0.295 159 I C 0.395 176.389 176.117 -0.205 0.000 1.078 159 I CA -0.588 60.523 61.300 -0.314 0.000 1.048 159 I CB 2.467 40.165 38.000 -0.504 0.000 1.239 159 I HN 0.583 nan 8.210 nan 0.000 0.421 160 S N 2.415 118.016 115.700 -0.165 0.000 2.584 160 S HA 0.082 4.553 4.470 0.001 0.000 0.270 160 S C 0.551 175.100 174.600 -0.085 0.000 1.346 160 S CA -0.365 57.774 58.200 -0.101 0.000 1.018 160 S CB 0.890 64.048 63.200 -0.070 0.000 0.899 160 S HN 0.597 nan 8.310 nan 0.000 0.542 161 D N 1.221 121.587 120.400 -0.056 0.000 2.123 161 D HA -0.107 4.534 4.640 0.001 0.000 0.196 161 D C 1.754 178.040 176.300 -0.024 0.000 0.992 161 D CA 1.495 55.472 54.000 -0.038 0.000 0.833 161 D CB -0.291 40.493 40.800 -0.027 0.000 0.954 161 D HN 0.762 nan 8.370 nan 0.000 0.455 162 K N 0.461 120.847 120.400 -0.022 0.000 2.032 162 K HA -0.160 4.160 4.320 0.001 0.000 0.209 162 K C 1.389 177.997 176.600 0.013 0.000 1.048 162 K CA 1.487 57.769 56.287 -0.009 0.000 0.927 162 K CB 0.115 32.605 32.500 -0.017 0.000 0.712 162 K HN -0.090 nan 8.250 nan 0.000 0.441 163 D N 0.223 120.628 120.400 0.008 0.000 2.264 163 D HA -0.102 4.538 4.640 0.001 0.000 0.208 163 D C 1.524 177.854 176.300 0.049 0.000 0.966 163 D CA 0.523 54.547 54.000 0.041 0.000 0.864 163 D CB 0.059 40.844 40.800 -0.025 0.000 0.933 163 D HN 0.111 nan 8.370 nan 0.000 0.499 164 L N 0.636 121.860 121.223 0.002 0.000 2.362 164 L HA -0.051 4.289 4.340 0.001 0.000 0.219 164 L C 1.925 178.846 176.870 0.085 0.000 1.134 164 L CA 1.302 56.172 54.840 0.050 0.000 0.807 164 L CB -0.507 41.550 42.059 -0.002 0.000 0.927 164 L HN 0.054 nan 8.230 nan 0.000 0.447 165 Q N -2.239 117.597 119.800 0.059 0.000 2.432 165 Q HA 0.026 4.366 4.340 0.001 0.000 0.205 165 Q C 0.667 176.706 176.000 0.065 0.000 0.945 165 Q CA -0.095 55.738 55.803 0.050 0.000 0.924 165 Q CB 0.082 28.835 28.738 0.025 0.000 1.016 165 Q HN 0.373 nan 8.270 nan 0.000 0.503 166 c N 4.078 122.735 118.600 0.095 0.000 2.633 166 c HA 0.122 4.692 4.570 0.001 0.000 0.415 166 c C -1.514 172.632 174.090 0.094 0.000 1.393 166 c CA -1.444 54.946 56.329 0.103 0.000 1.700 166 c CB -0.536 42.063 42.510 0.148 0.000 2.541 166 c HN 0.320 nan 8.230 nan 0.000 0.603 167 P HA 0.142 nan 4.420 nan 0.000 0.272 167 P C -0.013 177.326 177.300 0.065 0.000 1.240 167 P CA 0.056 63.194 63.100 0.063 0.000 0.791 167 P CB 0.392 32.125 31.700 0.055 0.000 0.978 168 S N 0.808 116.540 115.700 0.053 0.000 2.580 168 S HA -0.047 4.423 4.470 0.001 0.000 0.261 168 S C 1.373 175.994 174.600 0.034 0.000 1.366 168 S CA -0.465 57.764 58.200 0.049 0.000 0.996 168 S CB -0.301 62.931 63.200 0.052 0.000 0.902 168 S HN 0.393 nan 8.310 nan 0.000 0.566 169 L N 1.272 122.491 121.223 -0.007 0.000 2.013 169 L HA -0.115 4.226 4.340 0.001 0.000 0.212 169 L C 2.521 179.421 176.870 0.050 0.000 1.073 169 L CA 2.041 56.832 54.840 -0.082 0.000 0.753 169 L CB -1.359 40.529 42.059 -0.286 0.000 0.890 169 L HN 0.891 nan 8.230 nan 0.000 0.432 170 E N -0.762 119.484 120.200 0.076 0.000 2.204 170 E HA -0.230 4.121 4.350 0.001 0.000 0.195 170 E C 1.840 178.485 176.600 0.074 0.000 0.990 170 E CA 1.200 57.656 56.400 0.094 0.000 0.821 170 E CB -0.111 29.637 29.700 0.079 0.000 0.750 170 E HN 0.541 nan 8.360 nan 0.000 0.477 171 K N 0.108 120.546 120.400 0.063 0.000 2.354 171 K HA 0.205 4.526 4.320 0.001 0.000 0.194 171 K C 0.467 177.102 176.600 0.058 0.000 1.038 171 K CA -0.135 56.183 56.287 0.052 0.000 1.052 171 K CB 0.856 33.382 32.500 0.043 0.000 0.861 171 K HN -0.040 nan 8.250 nan 0.000 0.535 172 A N 1.902 124.770 122.820 0.079 0.000 2.351 172 A HA 0.134 4.455 4.320 0.001 0.000 0.257 172 A C -0.245 177.404 177.584 0.109 0.000 1.087 172 A CA -0.312 51.788 52.037 0.104 0.000 0.798 172 A CB 0.345 19.437 19.000 0.154 0.000 1.033 172 A HN 0.038 nan 8.150 nan 0.000 0.488 173 E N 1.097 121.357 120.200 0.101 0.000 2.152 173 E HA 0.361 4.711 4.350 0.001 0.000 0.285 173 E C 0.310 177.010 176.600 0.167 0.000 1.043 173 E CA -0.101 56.349 56.400 0.083 0.000 0.839 173 E CB 0.882 30.598 29.700 0.026 0.000 1.069 173 E HN 0.552 nan 8.360 nan 0.000 0.399 174 V N -0.381 119.612 119.914 0.131 0.000 3.240 174 V HA 0.565 4.686 4.120 0.001 0.000 0.306 174 V C 0.145 176.277 176.094 0.063 0.000 1.227 174 V CA -1.045 61.349 62.300 0.156 0.000 1.047 174 V CB 0.529 32.471 31.823 0.200 0.000 1.203 174 V HN 0.321 nan 8.190 nan 0.000 0.471 175 F N 0.953 120.895 119.950 -0.015 0.000 2.450 175 F HA 0.373 4.901 4.527 0.001 0.000 0.339 175 F C 1.102 176.872 175.800 -0.050 0.000 1.146 175 F CA 0.213 58.202 58.000 -0.019 0.000 1.267 175 F CB -0.036 38.930 39.000 -0.058 0.000 1.178 175 F HN 0.579 nan 8.300 nan 0.000 0.585 176 D N 0.000 120.481 120.400 0.134 0.000 6.856 176 D HA 0.000 4.641 4.640 0.001 0.000 0.175 176 D CA 0.000 54.030 54.000 0.051 0.000 0.868 176 D CB 0.000 40.833 40.800 0.054 0.000 0.688 176 D HN 0.000 nan 8.370 nan 0.000 0.683