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_B 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 0.000 176.354 176.300 0.090 0.000 1.140 1 M CA 0.000 55.322 55.300 0.036 0.000 0.988 1 M CB 0.000 32.630 32.600 0.050 0.000 1.302 2 P HA 0.253 nan 4.420 nan 0.000 0.256 2 P C -1.002 175.888 177.300 -0.683 0.000 1.335 2 P CA 0.618 63.563 63.100 -0.259 0.000 0.808 2 P CB -0.269 31.254 31.700 -0.296 0.000 1.305 3 F N -0.276 119.647 119.950 -0.045 0.000 2.601 3 F HA 0.362 4.891 4.527 0.003 0.000 0.309 3 F C 0.305 175.899 175.800 -0.343 0.000 1.089 3 F CA -1.025 56.807 58.000 -0.280 0.000 0.940 3 F CB 1.806 40.488 39.000 -0.530 0.000 1.273 3 F HN -0.283 nan 8.300 nan 0.000 0.450 4 E N 1.672 121.724 120.200 -0.247 0.000 2.214 4 E HA 0.586 4.938 4.350 0.003 0.000 0.274 4 E C -1.663 174.624 176.600 -0.521 0.000 0.977 4 E CA -0.762 55.502 56.400 -0.227 0.000 0.827 4 E CB 1.903 31.525 29.700 -0.131 0.000 1.130 4 E HN 0.302 nan 8.360 nan 0.000 0.394 5 F N 1.097 121.015 119.950 -0.054 0.000 2.477 5 F HA 0.261 4.790 4.527 0.003 0.000 0.335 5 F C 0.204 175.952 175.800 -0.088 0.000 1.130 5 F CA -0.720 57.218 58.000 -0.103 0.000 0.948 5 F CB 1.706 40.621 39.000 -0.141 0.000 1.154 5 F HN 0.361 nan 8.300 nan 0.000 0.439 6 E N 2.917 123.137 120.200 0.033 0.000 2.114 6 E HA 0.252 4.603 4.350 0.003 0.000 0.266 6 E C -0.892 175.721 176.600 0.022 0.000 0.896 6 E CA -0.865 55.537 56.400 0.004 0.000 0.750 6 E CB 0.628 30.292 29.700 -0.061 0.000 1.121 6 E HN 0.471 nan 8.360 nan 0.000 0.413 7 N N 4.572 123.288 118.700 0.028 0.000 2.427 7 N HA 0.031 4.773 4.740 0.003 0.000 0.269 7 N C 0.525 176.039 175.510 0.006 0.000 1.235 7 N CA 0.283 53.346 53.050 0.021 0.000 0.934 7 N CB 0.625 39.123 38.487 0.017 0.000 1.121 7 N HN 0.578 nan 8.380 nan 0.000 0.480 8 L N 1.050 122.273 121.223 -0.000 0.000 2.592 8 L HA 0.287 4.628 4.340 0.003 0.000 0.227 8 L C 1.047 177.910 176.870 -0.013 0.000 1.127 8 L CA -0.199 54.635 54.840 -0.010 0.000 0.884 8 L CB -0.601 41.449 42.059 -0.014 0.000 1.065 8 L HN 0.677 nan 8.230 nan 0.000 0.457 9 G N -0.585 108.212 108.800 -0.004 0.000 2.587 9 G HA2 -0.128 3.833 3.960 0.003 0.000 0.686 9 G HA3 -0.128 3.833 3.960 0.003 0.000 0.686 9 G C 0.129 175.044 174.900 0.026 0.000 1.236 9 G CA -0.424 44.680 45.100 0.008 0.000 0.820 9 G HN 0.117 nan 8.290 nan 0.000 0.645 10 M N -0.684 118.954 119.600 0.063 0.000 2.835 10 M HA -0.243 4.238 4.480 0.003 0.000 0.177 10 M C 1.818 178.214 176.300 0.160 0.000 0.640 10 M CA 2.363 57.751 55.300 0.146 0.000 0.635 10 M CB -1.739 31.022 32.600 0.268 0.000 2.307 10 M HN 2.945 nan 8.290 nan 0.000 0.400 11 G N -0.356 108.482 108.800 0.062 0.000 2.176 11 G HA2 -0.196 3.765 3.960 0.003 0.000 0.232 11 G HA3 -0.196 3.765 3.960 0.003 0.000 0.232 11 G C 0.001 174.870 174.900 -0.052 0.000 0.986 11 G CA -0.011 45.119 45.100 0.049 0.000 0.643 11 G HN 0.477 nan 8.290 nan 0.000 0.522 12 I N 1.621 122.096 120.570 -0.158 0.000 2.496 12 I HA 0.380 4.551 4.170 0.003 0.000 0.285 12 I C 0.787 176.886 176.117 -0.030 0.000 1.080 12 I CA -0.171 60.988 61.300 -0.235 0.000 1.404 12 I CB 0.698 38.530 38.000 -0.280 0.000 1.403 12 I HN 0.065 nan 8.210 nan 0.000 0.539 13 I N 6.775 127.391 120.570 0.076 0.000 2.436 13 I HA 0.248 4.420 4.170 0.003 0.000 0.289 13 I C -0.396 175.780 176.117 0.098 0.000 1.010 13 I CA -0.886 60.493 61.300 0.130 0.000 1.098 13 I CB 2.164 40.290 38.000 0.211 0.000 1.266 13 I HN 0.297 nan 8.210 nan 0.000 0.434 14 L N 8.150 129.392 121.223 0.031 0.000 2.281 14 L HA 0.499 4.841 4.340 0.003 0.000 0.285 14 L C -0.615 176.193 176.870 -0.104 0.000 1.074 14 L CA 0.255 55.077 54.840 -0.030 0.000 0.817 14 L CB 0.470 42.476 42.059 -0.088 0.000 1.168 14 L HN 0.392 nan 8.230 nan 0.000 0.434 15 I N 5.568 126.075 120.570 -0.104 0.000 2.339 15 I HA 0.343 4.514 4.170 0.003 0.000 0.290 15 I C -0.273 175.739 176.117 -0.175 0.000 0.994 15 I CA -0.515 60.646 61.300 -0.232 0.000 1.191 15 I CB 1.004 38.899 38.000 -0.174 0.000 1.343 15 I HN 0.501 nan 8.210 nan 0.000 0.458 16 K N 8.015 128.255 120.400 -0.266 0.000 2.404 16 K HA 0.413 4.735 4.320 0.003 0.000 0.257 16 K C -2.549 174.068 176.600 0.029 0.000 1.026 16 K CA -1.607 54.601 56.287 -0.133 0.000 0.951 16 K CB 1.246 33.544 32.500 -0.337 0.000 1.203 16 K HN 0.258 nan 8.250 nan 0.000 0.446 17 P HA 0.132 nan 4.420 nan 0.000 0.277 17 P C -0.908 176.259 177.300 -0.221 0.000 1.271 17 P CA -0.600 62.455 63.100 -0.076 0.000 0.795 17 P CB 0.884 32.611 31.700 0.046 0.000 1.101 18 K N 0.256 120.392 120.400 -0.439 0.000 2.263 18 K HA 0.409 4.731 4.320 0.003 0.000 0.272 18 K C -0.834 175.242 176.600 -0.874 0.000 1.033 18 K CA -0.698 55.266 56.287 -0.538 0.000 0.884 18 K CB 0.908 33.125 32.500 -0.472 0.000 1.107 18 K HN 0.169 nan 8.250 nan 0.000 0.460 19 V N 4.840 124.330 119.914 -0.706 0.000 2.427 19 V HA 0.388 4.509 4.120 0.003 0.000 0.286 19 V C -0.640 175.069 176.094 -0.641 0.000 1.034 19 V CA -0.715 61.219 62.300 -0.609 0.000 0.893 19 V CB 0.633 32.231 31.823 -0.374 0.000 0.982 19 V HN 0.532 nan 8.190 nan 0.000 0.452 20 F N 6.237 126.251 119.950 0.107 0.000 2.366 20 F HA 0.508 5.036 4.527 0.002 0.000 0.366 20 F C -2.177 173.736 175.800 0.189 0.000 1.096 20 F CA -2.382 55.696 58.000 0.131 0.000 1.060 20 F CB 1.398 40.487 39.000 0.149 0.000 1.282 20 F HN 0.321 nan 8.300 nan 0.000 0.450 21 P HA 0.402 nan 4.420 nan 0.000 0.284 21 P C -1.188 176.231 177.300 0.198 0.000 1.258 21 P CA -0.261 62.995 63.100 0.260 0.000 0.824 21 P CB 2.165 33.966 31.700 0.168 0.000 1.038 22 D N -0.480 120.022 120.400 0.170 0.000 2.946 22 D HA 0.119 4.761 4.640 0.003 0.000 0.337 22 D C 0.852 177.207 176.300 0.091 0.000 1.332 22 D CA -0.736 53.330 54.000 0.109 0.000 0.935 22 D CB 0.123 40.974 40.800 0.085 0.000 1.440 22 D HN 0.277 nan 8.370 nan 0.000 0.540 23 K N -0.142 120.294 120.400 0.060 0.000 2.209 23 K HA -0.058 4.263 4.320 0.003 0.000 0.204 23 K C 1.583 178.209 176.600 0.043 0.000 1.048 23 K CA 0.885 57.200 56.287 0.047 0.000 0.940 23 K CB -0.111 32.407 32.500 0.030 0.000 0.729 23 K HN 0.212 nan 8.250 nan 0.000 0.451 24 R N 0.629 121.152 120.500 0.039 0.000 2.148 24 R HA 0.052 4.394 4.340 0.003 0.000 0.227 24 R C 1.171 177.478 176.300 0.010 0.000 1.103 24 R CA 0.852 56.964 56.100 0.020 0.000 0.983 24 R CB 0.071 30.378 30.300 0.011 0.000 0.874 24 R HN 0.561 nan 8.270 nan 0.000 0.451 25 G N -0.296 108.531 108.800 0.045 0.000 2.272 25 G HA2 0.033 3.995 3.960 0.003 0.000 0.068 25 G HA3 0.033 3.995 3.960 0.003 0.000 0.068 25 G C -1.245 173.744 174.900 0.150 0.000 1.073 25 G CA -0.334 44.770 45.100 0.008 0.000 1.154 25 G HN 0.213 nan 8.290 nan 0.000 0.429 26 F N -1.718 118.293 119.950 0.100 0.000 2.741 26 F HA 0.884 5.413 4.527 0.002 0.000 0.313 26 F C -1.463 174.450 175.800 0.188 0.000 1.153 26 F CA -1.835 56.242 58.000 0.127 0.000 0.931 26 F CB 1.558 40.599 39.000 0.068 0.000 1.335 26 F HN 0.876 nan 8.300 nan 0.000 0.460 27 F N 2.619 122.759 119.950 0.317 0.000 2.601 27 F HA 0.844 5.373 4.527 0.003 0.000 0.309 27 F C -1.976 173.952 175.800 0.214 0.000 1.089 27 F CA -1.159 56.969 58.000 0.212 0.000 0.940 27 F CB 2.066 41.175 39.000 0.183 0.000 1.273 27 F HN 0.800 nan 8.300 nan 0.000 0.450 28 L N 1.411 122.179 121.223 -0.758 0.000 2.506 28 L HA 0.626 4.967 4.340 0.003 0.000 0.257 28 L C -1.605 174.797 176.870 -0.780 0.000 0.964 28 L CA -1.012 53.479 54.840 -0.583 0.000 0.836 28 L CB 2.200 44.044 42.059 -0.359 0.000 1.384 28 L HN 0.573 nan 8.230 nan 0.000 0.410 29 E N 1.238 121.203 120.200 -0.392 0.000 2.259 29 E HA 0.251 4.603 4.350 0.003 0.000 0.281 29 E C 0.179 176.702 176.600 -0.128 0.000 1.037 29 E CA -0.445 55.813 56.400 -0.237 0.000 0.854 29 E CB 2.403 32.068 29.700 -0.058 0.000 1.051 29 E HN 0.560 nan 8.360 nan 0.000 0.409 30 V N 3.957 123.771 119.914 -0.166 0.000 2.436 30 V HA 0.049 4.171 4.120 0.003 0.000 0.240 30 V C 0.209 176.281 176.094 -0.038 0.000 1.040 30 V CA 0.850 63.046 62.300 -0.173 0.000 1.052 30 V CB -0.102 31.439 31.823 -0.470 0.000 0.707 30 V HN 0.596 nan 8.190 nan 0.000 0.469 31 F N -0.258 119.415 119.950 -0.461 0.000 2.591 31 F HA 0.777 5.306 4.527 0.003 0.000 0.309 31 F C -1.090 174.302 175.800 -0.681 0.000 1.098 31 F CA -1.530 55.876 58.000 -0.989 0.000 0.937 31 F CB 1.444 39.499 39.000 -1.576 0.000 1.250 31 F HN -0.236 nan 8.300 nan 0.000 0.447 32 K N 2.426 122.502 120.400 -0.541 0.000 2.426 32 K HA 0.329 4.651 4.320 0.003 0.000 0.254 32 K C 0.376 176.916 176.600 -0.100 0.000 0.936 32 K CA -0.330 55.828 56.287 -0.216 0.000 0.801 32 K CB 2.151 34.703 32.500 0.087 0.000 1.139 32 K HN 0.828 nan 8.250 nan 0.000 0.424 33 S N 1.827 117.506 115.700 -0.036 0.000 2.382 33 S HA -0.180 4.291 4.470 0.003 0.000 0.228 33 S C 1.440 176.068 174.600 0.047 0.000 1.027 33 S CA 1.102 59.320 58.200 0.030 0.000 0.991 33 S CB -0.065 63.165 63.200 0.050 0.000 0.823 33 S HN 0.647 nan 8.310 nan 0.000 0.469 34 E N 1.057 121.285 120.200 0.046 0.000 2.051 34 E HA -0.157 4.194 4.350 0.003 0.000 0.192 34 E C 1.679 178.327 176.600 0.079 0.000 0.991 34 E CA 1.467 57.897 56.400 0.051 0.000 0.799 34 E CB -0.179 29.549 29.700 0.046 0.000 0.748 34 E HN 0.595 nan 8.360 nan 0.000 0.449 35 D N -0.112 120.381 120.400 0.156 0.000 2.117 35 D HA -0.133 4.508 4.640 0.003 0.000 0.198 35 D C 1.752 178.142 176.300 0.149 0.000 0.982 35 D CA 0.843 54.970 54.000 0.212 0.000 0.828 35 D CB -0.245 40.801 40.800 0.409 0.000 0.967 35 D HN 0.105 nan 8.370 nan 0.000 0.464 36 F N 1.456 121.328 119.950 -0.131 0.000 2.146 36 F HA -0.116 4.412 4.527 0.002 0.000 0.298 36 F C 2.659 178.277 175.800 -0.303 0.000 1.096 36 F CA 0.868 58.709 58.000 -0.265 0.000 1.275 36 F CB -1.035 37.810 39.000 -0.258 0.000 1.008 36 F HN -0.096 nan 8.300 nan 0.000 0.480 37 T N -0.295 114.248 114.554 -0.017 0.000 2.720 37 T HA -0.270 4.081 4.350 0.003 0.000 0.268 37 T C 2.067 176.689 174.700 -0.131 0.000 1.037 37 T CA 1.693 63.741 62.100 -0.087 0.000 1.144 37 T CB -0.299 68.543 68.868 -0.044 0.000 0.864 37 T HN 0.174 nan 8.240 nan 0.000 0.444 38 K N 0.403 120.733 120.400 -0.117 0.000 2.152 38 K HA -0.064 4.258 4.320 0.003 0.000 0.206 38 K C 1.421 177.875 176.600 -0.242 0.000 1.048 38 K CA 1.124 57.328 56.287 -0.139 0.000 0.933 38 K CB -0.052 32.391 32.500 -0.095 0.000 0.721 38 K HN 0.206 nan 8.250 nan 0.000 0.447 39 M N 1.229 120.590 119.600 -0.399 0.000 2.530 39 M HA 0.128 4.610 4.480 0.003 0.000 0.231 39 M C -0.293 175.726 176.300 -0.469 0.000 1.180 39 M CA 0.324 55.271 55.300 -0.588 0.000 0.985 39 M CB 0.249 32.116 32.600 -1.222 0.000 1.623 39 M HN 0.130 nan 8.290 nan 0.000 0.475 40 R N -0.696 119.611 120.500 -0.323 0.000 3.936 40 R HA -0.141 4.201 4.340 0.003 0.000 0.366 40 R C -0.373 175.725 176.300 -0.338 0.000 1.158 40 R CA 0.481 56.439 56.100 -0.237 0.000 0.969 40 R CB -3.031 27.188 30.300 -0.134 0.000 1.504 40 R HN 0.395 nan 8.270 nan 0.000 0.538 41 I N 3.316 123.566 120.570 -0.534 0.000 2.304 41 I HA 0.231 4.402 4.170 0.003 0.000 0.291 41 I C -1.399 174.467 176.117 -0.418 0.000 1.018 41 I CA -1.987 58.820 61.300 -0.821 0.000 1.260 41 I CB 1.232 38.602 38.000 -1.050 0.000 1.390 41 I HN -0.178 nan 8.210 nan 0.000 0.475 42 P HA 0.172 nan 4.420 nan 0.000 0.289 42 P C -0.907 176.307 177.300 -0.143 0.000 1.299 42 P CA -0.608 62.390 63.100 -0.170 0.000 0.766 42 P CB 0.533 32.147 31.700 -0.143 0.000 1.226 43 N N -1.021 117.620 118.700 -0.098 0.000 2.508 43 N HA 0.143 4.885 4.740 0.003 0.000 0.264 43 N C -0.472 175.000 175.510 -0.064 0.000 1.216 43 N CA -0.258 52.747 53.050 -0.075 0.000 0.943 43 N CB -0.093 38.376 38.487 -0.030 0.000 1.113 43 N HN 0.076 nan 8.380 nan 0.000 0.447 44 V N 2.799 122.648 119.914 -0.109 0.000 2.555 44 V HA 0.104 4.225 4.120 0.003 0.000 0.286 44 V C 1.524 177.653 176.094 0.059 0.000 1.044 44 V CA 0.079 62.344 62.300 -0.058 0.000 1.026 44 V CB 0.741 32.432 31.823 -0.221 0.000 0.981 44 V HN 0.661 nan 8.190 nan 0.000 0.480 45 I N 2.576 123.204 120.570 0.097 0.000 4.139 45 I HA 0.274 4.446 4.170 0.003 0.000 0.320 45 I C 0.631 176.821 176.117 0.121 0.000 1.290 45 I CA 0.371 61.732 61.300 0.102 0.000 1.253 45 I CB 0.611 38.670 38.000 0.098 0.000 1.122 45 I HN 0.796 nan 8.210 nan 0.000 0.421 46 Q N 0.065 119.952 119.800 0.146 0.000 2.426 46 Q HA 0.364 4.706 4.340 0.003 0.000 0.278 46 Q C -1.621 174.484 176.000 0.176 0.000 1.007 46 Q CA -0.637 55.254 55.803 0.146 0.000 0.850 46 Q CB 2.220 31.036 28.738 0.130 0.000 1.427 46 Q HN -0.008 nan 8.270 nan 0.000 0.391 47 T N 2.889 117.539 114.554 0.160 0.000 2.881 47 T HA 0.562 4.913 4.350 0.003 0.000 0.290 47 T C -1.124 173.629 174.700 0.089 0.000 1.000 47 T CA -0.749 61.440 62.100 0.148 0.000 0.978 47 T CB 1.002 70.003 68.868 0.221 0.000 0.997 47 T HN 0.540 nan 8.240 nan 0.000 0.443 48 N N 1.965 120.714 118.700 0.082 0.000 2.457 48 N HA 0.756 5.498 4.740 0.003 0.000 0.290 48 N C -0.956 174.675 175.510 0.202 0.000 1.232 48 N CA -0.838 52.250 53.050 0.064 0.000 0.852 48 N CB 1.985 40.405 38.487 -0.112 0.000 1.313 48 N HN 0.631 nan 8.380 nan 0.000 0.522 49 M N 0.196 119.912 119.600 0.193 0.000 2.470 49 M HA 0.482 4.963 4.480 0.003 0.000 0.285 49 M C -1.561 174.909 176.300 0.282 0.000 1.213 49 M CA -0.390 55.064 55.300 0.257 0.000 0.901 49 M CB 1.730 34.414 32.600 0.140 0.000 1.718 49 M HN 0.672 nan 8.290 nan 0.000 0.469 50 S N 2.594 118.506 115.700 0.353 0.000 2.569 50 S HA 0.768 5.239 4.470 0.003 0.000 0.280 50 S C -1.442 173.329 174.600 0.284 0.000 1.111 50 S CA -0.719 57.670 58.200 0.315 0.000 0.887 50 S CB 1.893 65.350 63.200 0.429 0.000 1.095 50 S HN 0.670 nan 8.310 nan 0.000 0.476 51 F N 1.746 121.757 119.950 0.103 0.000 2.458 51 F HA 0.770 5.298 4.527 0.002 0.000 0.336 51 F C -0.765 175.082 175.800 0.079 0.000 1.114 51 F CA -0.455 57.585 58.000 0.066 0.000 0.987 51 F CB 1.923 40.945 39.000 0.037 0.000 1.130 51 F HN 0.677 nan 8.300 nan 0.000 0.458 52 S N 5.982 121.229 115.700 -0.755 0.000 2.647 52 S HA 0.500 4.971 4.470 0.003 0.000 0.300 52 S C -0.693 173.424 174.600 -0.806 0.000 1.129 52 S CA -0.945 56.896 58.200 -0.599 0.000 1.029 52 S CB 1.305 64.439 63.200 -0.110 0.000 1.007 52 S HN 0.500 nan 8.310 nan 0.000 0.484 53 R N 2.131 122.219 120.500 -0.686 0.000 2.698 53 R HA 0.082 4.424 4.340 0.003 0.000 0.266 53 R C 0.552 176.723 176.300 -0.217 0.000 1.026 53 R CA -0.163 55.711 56.100 -0.377 0.000 1.102 53 R CB 0.193 30.371 30.300 -0.204 0.000 0.978 53 R HN 0.648 nan 8.270 nan 0.000 0.436 54 K N 0.622 120.945 120.400 -0.127 0.000 2.530 54 K HA -0.078 4.244 4.320 0.003 0.000 0.280 54 K C 0.784 177.330 176.600 -0.091 0.000 1.004 54 K CA 1.386 57.624 56.287 -0.082 0.000 1.071 54 K CB 0.022 32.497 32.500 -0.041 0.000 0.876 54 K HN 0.765 nan 8.250 nan 0.000 0.487 55 G N 2.064 110.810 108.800 -0.091 0.000 2.195 55 G HA2 -0.247 3.714 3.960 0.003 0.000 0.246 55 G HA3 -0.247 3.714 3.960 0.003 0.000 0.246 55 G C 0.021 174.808 174.900 -0.189 0.000 0.984 55 G CA 0.014 45.046 45.100 -0.114 0.000 0.633 55 G HN 0.576 nan 8.290 nan 0.000 0.525 56 V N 1.191 120.985 119.914 -0.200 0.000 2.655 56 V HA 0.398 4.520 4.120 0.003 0.000 0.300 56 V C 0.862 176.719 176.094 -0.396 0.000 1.044 56 V CA 0.123 62.263 62.300 -0.266 0.000 1.095 56 V CB 1.604 33.288 31.823 -0.231 0.000 0.952 56 V HN 0.333 nan 8.190 nan 0.000 0.485 57 V N 6.940 126.542 119.914 -0.521 0.000 2.459 57 V HA 0.561 4.683 4.120 0.003 0.000 0.295 57 V C 0.023 175.720 176.094 -0.663 0.000 1.029 57 V CA -0.786 61.060 62.300 -0.758 0.000 0.874 57 V CB 1.740 33.007 31.823 -0.927 0.000 0.985 57 V HN 0.836 nan 8.190 nan 0.000 0.438 58 R N 2.775 122.768 120.500 -0.846 0.000 2.561 58 R HA 0.814 5.155 4.340 0.003 0.000 0.297 58 R C 0.112 175.986 176.300 -0.709 0.000 0.969 58 R CA -0.290 55.417 56.100 -0.656 0.000 0.879 58 R CB 2.186 32.091 30.300 -0.659 0.000 1.178 58 R HN 1.085 nan 8.270 nan 0.000 0.445 59 G N 1.686 110.061 108.800 -0.708 0.000 2.346 59 G HA2 0.029 3.990 3.960 0.003 0.000 0.294 59 G HA3 0.029 3.990 3.960 0.003 0.000 0.294 59 G C -1.726 172.917 174.900 -0.429 0.000 1.294 59 G CA -1.149 43.389 45.100 -0.937 0.000 0.962 59 G HN 0.334 nan 8.290 nan 0.000 0.508 60 L N 1.753 122.870 121.223 -0.177 0.000 2.280 60 L HA 0.525 4.866 4.340 0.003 0.000 0.287 60 L C -0.261 176.644 176.870 0.058 0.000 1.023 60 L CA -1.050 53.712 54.840 -0.129 0.000 0.819 60 L CB 1.318 43.409 42.059 0.054 0.000 1.212 60 L HN 0.495 nan 8.230 nan 0.000 0.420 61 H N 3.129 122.322 119.070 0.206 0.000 2.533 61 H HA 0.651 5.208 4.556 0.002 0.000 0.343 61 H C -0.915 174.645 175.328 0.385 0.000 1.160 61 H CA -0.576 55.593 56.048 0.200 0.000 1.218 61 H CB 1.883 31.719 29.762 0.124 0.000 1.566 61 H HN 0.518 nan 8.280 nan 0.000 0.522 62 Y N -1.713 118.775 120.300 0.314 0.000 2.641 62 Y HA 0.400 4.951 4.550 0.001 0.000 0.333 62 Y C -1.281 174.769 175.900 0.250 0.000 1.174 62 Y CA -1.136 57.144 58.100 0.299 0.000 1.057 62 Y CB 1.103 39.780 38.460 0.361 0.000 1.322 62 Y HN 0.401 nan 8.280 nan 0.000 0.457 63 Q N 2.477 122.479 119.800 0.336 0.000 2.293 63 Q HA 0.554 4.895 4.340 0.003 0.000 0.261 63 Q C -0.913 175.218 176.000 0.218 0.000 0.960 63 Q CA -1.076 54.846 55.803 0.197 0.000 0.882 63 Q CB 2.336 31.171 28.738 0.161 0.000 1.275 63 Q HN 0.670 nan 8.270 nan 0.000 0.445 64 R N 0.646 121.163 120.500 0.029 0.000 2.531 64 R HA 0.242 4.583 4.340 0.003 0.000 0.273 64 R C -0.056 176.149 176.300 -0.157 0.000 1.070 64 R CA -0.430 55.501 56.100 -0.282 0.000 1.112 64 R CB 0.449 30.626 30.300 -0.204 0.000 1.049 64 R HN 0.482 nan 8.270 nan 0.000 0.508 65 T N 4.291 118.672 114.554 -0.288 0.000 2.828 65 T HA -0.045 4.306 4.350 0.003 0.000 0.282 65 T C -1.497 173.198 174.700 -0.009 0.000 1.031 65 T CA -0.144 61.898 62.100 -0.096 0.000 1.136 65 T CB 0.198 69.009 68.868 -0.095 0.000 1.057 65 T HN 0.513 nan 8.240 nan 0.000 0.499 66 P HA 0.254 nan 4.420 nan 0.000 0.254 66 P C 0.162 177.394 177.300 -0.114 0.000 1.494 66 P CA -0.062 63.011 63.100 -0.043 0.000 0.961 66 P CB 0.423 32.111 31.700 -0.019 0.000 1.493 67 K N 0.945 121.208 120.400 -0.229 0.000 2.593 67 K HA 0.110 4.432 4.320 0.003 0.000 0.208 67 K C 0.821 177.414 176.600 -0.012 0.000 1.051 67 K CA -0.093 56.062 56.287 -0.220 0.000 1.111 67 K CB 0.487 32.656 32.500 -0.552 0.000 0.849 67 K HN 0.377 nan 8.250 nan 0.000 0.479 68 E N 1.168 121.412 120.200 0.075 0.000 2.418 68 E HA -0.028 4.323 4.350 0.003 0.000 0.261 68 E C -0.728 175.967 176.600 0.157 0.000 1.070 68 E CA 0.400 56.923 56.400 0.205 0.000 0.931 68 E CB 0.749 30.636 29.700 0.310 0.000 0.954 68 E HN 0.091 nan 8.360 nan 0.000 0.439 69 Q N 0.567 120.463 119.800 0.160 0.000 2.331 69 Q HA 0.571 4.912 4.340 0.003 0.000 0.272 69 Q C -0.430 175.585 176.000 0.025 0.000 1.062 69 Q CA -0.873 55.008 55.803 0.130 0.000 0.806 69 Q CB 2.393 31.243 28.738 0.186 0.000 1.312 69 Q HN 0.754 nan 8.270 nan 0.000 0.431 70 G N 1.622 110.470 108.800 0.081 0.000 2.437 70 G HA2 0.627 4.588 3.960 0.003 0.000 0.319 70 G HA3 0.627 4.588 3.960 0.003 0.000 0.319 70 G C -0.876 174.120 174.900 0.161 0.000 1.158 70 G CA -0.374 44.730 45.100 0.007 0.000 0.899 70 G HN 0.372 nan 8.290 nan 0.000 0.502 71 K N 0.152 120.548 120.400 -0.008 0.000 2.513 71 K HA 0.425 4.746 4.320 0.003 0.000 0.251 71 K C -1.395 175.355 176.600 0.249 0.000 0.939 71 K CA -0.564 55.808 56.287 0.142 0.000 0.793 71 K CB 2.539 35.047 32.500 0.013 0.000 1.241 71 K HN 0.300 nan 8.250 nan 0.000 0.431 72 I N 4.056 124.853 120.570 0.378 0.000 2.355 72 I HA 0.305 4.477 4.170 0.003 0.000 0.288 72 I C -0.581 175.731 176.117 0.326 0.000 0.999 72 I CA -0.621 60.932 61.300 0.420 0.000 1.163 72 I CB 1.085 39.386 38.000 0.502 0.000 1.316 72 I HN 0.348 nan 8.210 nan 0.000 0.454 73 I N 6.512 127.197 120.570 0.192 0.000 2.359 73 I HA 0.403 4.575 4.170 0.003 0.000 0.294 73 I C -0.660 175.584 176.117 0.211 0.000 0.987 73 I CA -0.609 60.718 61.300 0.046 0.000 1.225 73 I CB 1.082 39.019 38.000 -0.106 0.000 1.366 73 I HN 0.378 nan 8.210 nan 0.000 0.466 74 F N 6.521 126.434 119.950 -0.061 0.000 2.569 74 F HA 0.571 5.099 4.527 0.002 0.000 0.312 74 F C -0.983 174.780 175.800 -0.062 0.000 1.109 74 F CA -0.913 57.116 58.000 0.050 0.000 0.919 74 F CB 1.822 40.968 39.000 0.242 0.000 1.211 74 F HN 0.033 nan 8.300 nan 0.000 0.446 75 V N 8.485 127.983 119.914 -0.695 0.000 2.315 75 V HA 0.274 4.396 4.120 0.003 0.000 0.265 75 V C -1.850 173.815 176.094 -0.714 0.000 1.019 75 V CA -0.976 60.970 62.300 -0.590 0.000 0.824 75 V CB 0.929 32.528 31.823 -0.374 0.000 1.072 75 V HN 0.671 nan 8.190 nan 0.000 0.448 76 P HA -0.037 nan 4.420 nan 0.000 0.229 76 P C 0.329 177.557 177.300 -0.120 0.000 1.160 76 P CA 0.842 63.742 63.100 -0.334 0.000 0.777 76 P CB 0.788 32.429 31.700 -0.099 0.000 0.814 77 K N -0.400 119.916 120.400 -0.141 0.000 2.513 77 K HA 0.483 4.804 4.320 0.003 0.000 0.251 77 K C 0.048 176.599 176.600 -0.081 0.000 0.939 77 K CA -0.069 56.179 56.287 -0.065 0.000 0.793 77 K CB 1.750 34.253 32.500 0.004 0.000 1.241 77 K HN 0.112 nan 8.250 nan 0.000 0.431 78 G N 2.783 111.538 108.800 -0.075 0.000 2.484 78 G HA2 -0.214 3.748 3.960 0.003 0.000 0.225 78 G HA3 -0.214 3.748 3.960 0.003 0.000 0.225 78 G C -1.175 173.653 174.900 -0.120 0.000 1.250 78 G CA -0.153 44.906 45.100 -0.069 0.000 0.926 78 G HN 0.729 nan 8.290 nan 0.000 0.581 79 R N -0.143 120.292 120.500 -0.109 0.000 2.725 79 R HA 0.531 4.873 4.340 0.003 0.000 0.276 79 R C -0.629 175.625 176.300 -0.078 0.000 1.189 79 R CA -0.215 55.825 56.100 -0.100 0.000 1.083 79 R CB 0.509 30.768 30.300 -0.068 0.000 1.262 79 R HN 1.407 nan 8.270 nan 0.000 0.415 80 I N 1.105 121.624 120.570 -0.085 0.000 2.785 80 I HA 0.513 4.685 4.170 0.003 0.000 0.302 80 I C -1.325 174.830 176.117 0.063 0.000 1.069 80 I CA -1.220 60.062 61.300 -0.030 0.000 1.045 80 I CB 2.300 40.177 38.000 -0.205 0.000 1.236 80 I HN 0.502 nan 8.210 nan 0.000 0.429 81 L N 3.848 125.181 121.223 0.184 0.000 2.259 81 L HA 0.415 4.756 4.340 0.003 0.000 0.288 81 L C -0.995 176.096 176.870 0.367 0.000 1.051 81 L CA -0.010 54.983 54.840 0.255 0.000 0.824 81 L CB 0.751 43.010 42.059 0.332 0.000 1.206 81 L HN 0.740 nan 8.230 nan 0.000 0.429 82 D N 2.979 123.543 120.400 0.273 0.000 2.175 82 D HA 0.516 5.158 4.640 0.003 0.000 0.248 82 D C -1.008 175.473 176.300 0.301 0.000 1.047 82 D CA -0.108 54.094 54.000 0.336 0.000 0.883 82 D CB 1.913 42.864 40.800 0.252 0.000 1.180 82 D HN 0.157 nan 8.370 nan 0.000 0.438 83 V N 1.746 121.864 119.914 0.340 0.000 2.760 83 V HA 0.805 4.926 4.120 0.003 0.000 0.309 83 V C -0.591 175.665 176.094 0.270 0.000 1.077 83 V CA -0.977 61.468 62.300 0.240 0.000 0.910 83 V CB 1.719 33.614 31.823 0.121 0.000 1.008 83 V HN 0.726 nan 8.190 nan 0.000 0.424 84 A N 3.349 126.303 122.820 0.223 0.000 2.332 84 A HA 0.808 5.129 4.320 0.003 0.000 0.300 84 A C -0.887 176.903 177.584 0.342 0.000 1.153 84 A CA -0.593 51.582 52.037 0.230 0.000 0.764 84 A CB 1.686 20.675 19.000 -0.018 0.000 1.174 84 A HN 1.349 nan 8.150 nan 0.000 0.467 85 V N 2.299 122.402 119.914 0.316 0.000 2.398 85 V HA 0.474 4.596 4.120 0.003 0.000 0.286 85 V C -0.455 175.650 176.094 0.019 0.000 1.026 85 V CA -0.606 61.817 62.300 0.205 0.000 0.868 85 V CB 1.451 33.290 31.823 0.026 0.000 0.982 85 V HN 0.846 nan 8.190 nan 0.000 0.443 86 D N 4.411 124.714 120.400 -0.162 0.000 2.382 86 D HA 0.083 4.724 4.640 0.003 0.000 0.259 86 D C 0.297 176.296 176.300 -0.502 0.000 1.224 86 D CA 0.565 54.142 54.000 -0.704 0.000 0.894 86 D CB 1.577 42.105 40.800 -0.454 0.000 1.127 86 D HN 0.428 nan 8.370 nan 0.000 0.487 87 V N 5.468 125.071 119.914 -0.518 0.000 3.176 87 V HA 0.127 4.248 4.120 0.003 0.000 0.332 87 V C 0.628 176.740 176.094 0.030 0.000 1.414 87 V CA -0.129 62.033 62.300 -0.230 0.000 1.133 87 V CB -0.280 31.236 31.823 -0.510 0.000 1.088 87 V HN 0.410 nan 8.190 nan 0.000 0.473 88 R N 1.025 121.489 120.500 -0.060 0.000 2.248 88 R HA 0.267 4.608 4.340 0.003 0.000 0.337 88 R C 1.320 177.615 176.300 -0.009 0.000 1.106 88 R CA -0.433 55.648 56.100 -0.033 0.000 0.959 88 R CB 0.643 30.839 30.300 -0.173 0.000 1.075 88 R HN 0.018 nan 8.270 nan 0.000 0.480 89 K N 1.230 121.509 120.400 -0.202 0.000 2.071 89 K HA -0.222 4.100 4.320 0.003 0.000 0.217 89 K C 1.580 177.943 176.600 -0.396 0.000 1.054 89 K CA 2.501 58.417 56.287 -0.618 0.000 0.937 89 K CB -0.191 32.058 32.500 -0.418 0.000 0.719 89 K HN 0.570 nan 8.250 nan 0.000 0.454 90 S N -0.282 115.313 115.700 -0.177 0.000 2.593 90 S HA 0.039 4.510 4.470 0.003 0.000 0.217 90 S C 0.823 175.394 174.600 -0.047 0.000 0.966 90 S CA -0.095 58.045 58.200 -0.100 0.000 0.914 90 S CB 0.103 63.263 63.200 -0.066 0.000 0.776 90 S HN 0.190 nan 8.310 nan 0.000 0.523 91 S N 2.676 118.359 115.700 -0.029 0.000 2.562 91 S HA 0.248 4.720 4.470 0.003 0.000 0.281 91 S C -1.486 173.132 174.600 0.031 0.000 1.333 91 S CA -1.096 57.102 58.200 -0.003 0.000 1.052 91 S CB 0.627 63.807 63.200 -0.032 0.000 0.884 91 S HN 0.121 nan 8.310 nan 0.000 0.506 92 P HA -0.040 nan 4.420 nan 0.000 0.219 92 P C 0.836 178.160 177.300 0.041 0.000 1.146 92 P CA 1.187 64.303 63.100 0.027 0.000 0.808 92 P CB -0.123 31.587 31.700 0.017 0.000 0.779 93 T N -5.230 109.345 114.554 0.036 0.000 3.215 93 T HA 0.200 4.551 4.350 0.003 0.000 0.271 93 T C 0.138 174.853 174.700 0.025 0.000 1.012 93 T CA -0.740 61.376 62.100 0.026 0.000 0.899 93 T CB -1.230 67.647 68.868 0.015 0.000 1.089 93 T HN -0.152 nan 8.240 nan 0.000 0.552 94 F N 3.047 122.948 119.950 -0.082 0.000 2.604 94 F HA 0.347 4.877 4.527 0.004 0.000 0.393 94 F C 1.480 177.255 175.800 -0.042 0.000 1.043 94 F CA 1.132 59.072 58.000 -0.100 0.000 1.227 94 F CB -0.302 38.648 39.000 -0.084 0.000 1.016 94 F HN 0.505 nan 8.300 nan 0.000 0.556 95 G N 3.549 111.856 108.800 -0.821 0.000 2.189 95 G HA2 -0.282 3.679 3.960 0.003 0.000 0.267 95 G HA3 -0.282 3.679 3.960 0.003 0.000 0.267 95 G C 0.377 175.260 174.900 -0.028 0.000 0.975 95 G CA 0.331 45.108 45.100 -0.538 0.000 0.644 95 G HN 0.627 nan 8.290 nan 0.000 0.537 96 K N -0.121 120.257 120.400 -0.038 0.000 2.107 96 K HA 0.665 4.987 4.320 0.003 0.000 0.251 96 K C 0.064 176.740 176.600 0.126 0.000 1.012 96 K CA -0.343 55.949 56.287 0.010 0.000 0.920 96 K CB 0.943 33.413 32.500 -0.051 0.000 1.033 96 K HN 0.742 nan 8.250 nan 0.000 0.478 97 Y N -3.475 116.856 120.300 0.051 0.000 2.597 97 Y HA 0.596 5.147 4.550 0.002 0.000 0.340 97 Y C -1.031 174.895 175.900 0.043 0.000 1.097 97 Y CA -1.425 56.720 58.100 0.075 0.000 1.037 97 Y CB 0.866 39.367 38.460 0.069 0.000 1.305 97 Y HN 0.086 nan 8.280 nan 0.000 0.463 98 V N 2.363 122.413 119.914 0.226 0.000 2.513 98 V HA 0.492 4.614 4.120 0.003 0.000 0.299 98 V C -0.530 175.702 176.094 0.230 0.000 1.035 98 V CA -1.138 61.241 62.300 0.131 0.000 0.889 98 V CB 1.562 33.408 31.823 0.038 0.000 0.988 98 V HN 0.742 nan 8.190 nan 0.000 0.440 99 K N 2.710 123.224 120.400 0.191 0.000 2.182 99 K HA 0.853 5.174 4.320 0.003 0.000 0.262 99 K C -0.606 176.060 176.600 0.112 0.000 0.957 99 K CA -0.394 55.984 56.287 0.153 0.000 0.842 99 K CB 2.075 34.654 32.500 0.132 0.000 1.099 99 K HN 0.878 nan 8.250 nan 0.000 0.438 100 A N 2.527 125.420 122.820 0.122 0.000 2.427 100 A HA 0.258 4.579 4.320 0.003 0.000 0.298 100 A C -1.259 176.395 177.584 0.116 0.000 1.036 100 A CA -0.666 51.438 52.037 0.112 0.000 0.701 100 A CB 1.216 20.281 19.000 0.108 0.000 1.250 100 A HN 0.791 nan 8.150 nan 0.000 0.412 101 E N 2.436 122.696 120.200 0.101 0.000 2.152 101 E HA 0.481 4.833 4.350 0.003 0.000 0.285 101 E C -1.204 175.430 176.600 0.057 0.000 1.043 101 E CA -0.151 56.290 56.400 0.068 0.000 0.839 101 E CB 0.409 30.132 29.700 0.038 0.000 1.069 101 E HN 0.589 nan 8.360 nan 0.000 0.399 102 L N 5.324 126.559 121.223 0.021 0.000 2.313 102 L HA 0.489 4.830 4.340 0.003 0.000 0.283 102 L C -0.411 176.389 176.870 -0.117 0.000 1.013 102 L CA -0.852 53.981 54.840 -0.011 0.000 0.816 102 L CB 1.177 43.237 42.059 0.003 0.000 1.236 102 L HN 0.625 nan 8.230 nan 0.000 0.419 103 N N -0.084 118.504 118.700 -0.186 0.000 2.934 103 N HA 0.133 4.874 4.740 0.003 0.000 0.253 103 N C -0.082 175.198 175.510 -0.383 0.000 1.466 103 N CA -0.965 51.936 53.050 -0.248 0.000 0.858 103 N CB 0.674 39.041 38.487 -0.199 0.000 1.459 103 N HN 0.546 nan 8.380 nan 0.000 0.532 104 E N -1.138 118.827 120.200 -0.392 0.000 2.418 104 E HA -0.092 4.259 4.350 0.003 0.000 0.197 104 E C 0.662 176.831 176.600 -0.718 0.000 1.026 104 E CA 0.847 56.900 56.400 -0.578 0.000 0.862 104 E CB 0.028 29.559 29.700 -0.281 0.000 0.799 104 E HN 0.721 nan 8.360 nan 0.000 0.518 105 E N 1.211 121.135 120.200 -0.461 0.000 2.122 105 E HA -0.120 4.231 4.350 0.003 0.000 0.190 105 E C 1.657 178.012 176.600 -0.408 0.000 0.977 105 E CA 1.298 57.475 56.400 -0.371 0.000 0.820 105 E CB 0.178 29.735 29.700 -0.239 0.000 0.770 105 E HN 0.435 nan 8.360 nan 0.000 0.462 106 N N -1.032 117.375 118.700 -0.488 0.000 2.405 106 N HA -0.094 4.648 4.740 0.003 0.000 0.175 106 N C -0.172 175.143 175.510 -0.325 0.000 1.051 106 N CA 0.968 53.641 53.050 -0.629 0.000 0.899 106 N CB -0.254 37.480 38.487 -1.254 0.000 1.000 106 N HN 0.150 nan 8.380 nan 0.000 0.451 107 H N -1.972 117.006 119.070 -0.155 0.000 2.884 107 H HA -0.200 4.357 4.556 0.002 0.000 0.289 107 H C -0.632 174.923 175.328 0.380 0.000 1.142 107 H CA 0.976 57.096 56.048 0.121 0.000 1.158 107 H CB -1.994 27.889 29.762 0.202 0.000 1.325 107 H HN 0.218 nan 8.280 nan 0.000 0.366 108 Y N 0.077 120.492 120.300 0.191 0.000 2.426 108 Y HA 0.282 4.834 4.550 0.003 0.000 0.344 108 Y C 1.057 177.114 175.900 0.261 0.000 1.256 108 Y CA -0.216 57.993 58.100 0.183 0.000 1.451 108 Y CB 0.384 38.894 38.460 0.084 0.000 1.342 108 Y HN 0.140 nan 8.280 nan 0.000 0.600 109 M N 2.311 122.152 119.600 0.401 0.000 2.530 109 M HA 0.387 4.869 4.480 0.003 0.000 0.307 109 M C -1.579 174.858 176.300 0.228 0.000 1.161 109 M CA -1.010 54.505 55.300 0.359 0.000 0.903 109 M CB 2.432 35.273 32.600 0.401 0.000 1.711 109 M HN 0.358 nan 8.290 nan 0.000 0.451 110 L N 2.919 124.261 121.223 0.199 0.000 2.287 110 L HA 0.447 4.788 4.340 0.003 0.000 0.287 110 L C -1.362 175.613 176.870 0.176 0.000 1.022 110 L CA 0.008 54.928 54.840 0.135 0.000 0.814 110 L CB 1.067 43.171 42.059 0.075 0.000 1.217 110 L HN 0.725 nan 8.230 nan 0.000 0.420 111 W N 8.065 129.355 121.300 -0.017 0.000 2.322 111 W HA 0.484 5.145 4.660 0.001 0.000 0.307 111 W C -1.441 175.008 176.519 -0.117 0.000 1.220 111 W CA -0.765 56.556 57.345 -0.039 0.000 1.210 111 W CB 1.040 30.466 29.460 -0.056 0.000 1.223 111 W HN 0.398 nan 8.180 nan 0.000 0.511 112 I N 9.943 130.004 120.570 -0.850 0.000 2.495 112 I HA 0.188 4.359 4.170 0.003 0.000 0.277 112 I C -1.812 173.517 176.117 -1.314 0.000 1.045 112 I CA -2.264 58.457 61.300 -0.964 0.000 1.135 112 I CB 1.633 39.342 38.000 -0.485 0.000 1.241 112 I HN 0.132 nan 8.210 nan 0.000 0.469 113 P HA 0.171 nan 4.420 nan 0.000 0.271 113 P C -2.572 174.510 177.300 -0.363 0.000 1.244 113 P CA -1.410 61.147 63.100 -0.904 0.000 0.793 113 P CB -0.514 30.987 31.700 -0.332 0.000 0.984 114 P HA 0.048 nan 4.420 nan 0.000 0.265 114 P C 0.948 177.979 177.300 -0.448 0.000 1.187 114 P CA 1.509 64.449 63.100 -0.266 0.000 0.766 114 P CB -0.280 31.276 31.700 -0.239 0.000 0.820 115 G N 0.512 108.642 108.800 -1.117 0.000 2.184 115 G HA2 -0.182 3.779 3.960 0.003 0.000 0.206 115 G HA3 -0.182 3.779 3.960 0.003 0.000 0.206 115 G C -0.293 173.929 174.900 -1.129 0.000 0.995 115 G CA -0.649 43.401 45.100 -1.751 0.000 0.651 115 G HN 0.373 nan 8.290 nan 0.000 0.511 116 F N 1.042 120.644 119.950 -0.581 0.000 2.538 116 F HA 0.792 5.320 4.527 0.003 0.000 0.325 116 F C 0.540 176.247 175.800 -0.155 0.000 1.066 116 F CA -0.451 57.360 58.000 -0.314 0.000 0.946 116 F CB 2.148 41.020 39.000 -0.213 0.000 1.199 116 F HN 0.266 nan 8.300 nan 0.000 0.473 117 A N 1.884 124.753 122.820 0.082 0.000 2.260 117 A HA 0.372 4.694 4.320 0.003 0.000 0.314 117 A C -1.051 176.704 177.584 0.285 0.000 1.257 117 A CA -0.366 51.809 52.037 0.230 0.000 0.871 117 A CB 0.086 19.163 19.000 0.128 0.000 1.166 117 A HN 0.852 nan 8.150 nan 0.000 0.522 118 H N 2.055 121.266 119.070 0.235 0.000 2.459 118 H HA 0.665 5.223 4.556 0.002 0.000 0.332 118 H C -0.060 175.360 175.328 0.154 0.000 1.094 118 H CA 0.242 56.414 56.048 0.208 0.000 1.224 118 H CB 1.601 31.504 29.762 0.235 0.000 1.449 118 H HN 0.841 nan 8.280 nan 0.000 0.484 119 G N 3.310 111.842 108.800 -0.447 0.000 2.645 119 G HA2 0.495 4.456 3.960 0.003 0.000 0.292 119 G HA3 0.495 4.456 3.960 0.003 0.000 0.292 119 G C -1.922 172.889 174.900 -0.149 0.000 1.415 119 G CA -0.661 44.126 45.100 -0.522 0.000 0.785 119 G HN 0.607 nan 8.290 nan 0.000 0.483 120 F N -2.197 117.626 119.950 -0.212 0.000 2.713 120 F HA 0.802 5.330 4.527 0.002 0.000 0.311 120 F C -1.056 174.468 175.800 -0.460 0.000 1.141 120 F CA -1.281 56.670 58.000 -0.082 0.000 0.939 120 F CB 1.917 40.908 39.000 -0.014 0.000 1.325 120 F HN 0.649 nan 8.300 nan 0.000 0.453 121 Q N 1.803 121.540 119.800 -0.104 0.000 2.312 121 Q HA 0.772 5.114 4.340 0.003 0.000 0.263 121 Q C -1.033 175.064 176.000 0.162 0.000 0.995 121 Q CA -1.132 54.548 55.803 -0.206 0.000 0.853 121 Q CB 2.116 30.703 28.738 -0.252 0.000 1.300 121 Q HN 1.115 nan 8.270 nan 0.000 0.448 122 A N 4.963 127.849 122.820 0.111 0.000 2.396 122 A HA 0.223 4.545 4.320 0.003 0.000 0.279 122 A C 0.438 178.028 177.584 0.009 0.000 1.165 122 A CA -0.195 51.883 52.037 0.068 0.000 0.824 122 A CB -0.080 18.924 19.000 0.007 0.000 1.100 122 A HN 0.980 nan 8.150 nan 0.000 0.516 123 L N 0.890 122.123 121.223 0.017 0.000 2.418 123 L HA 0.139 4.480 4.340 0.003 0.000 0.218 123 L C 0.519 177.385 176.870 -0.007 0.000 1.125 123 L CA 0.587 55.435 54.840 0.013 0.000 0.835 123 L CB -0.230 41.845 42.059 0.026 0.000 0.953 123 L HN 0.576 nan 8.230 nan 0.000 0.454 124 E N -0.837 119.351 120.200 -0.020 0.000 2.446 124 E HA 0.224 4.575 4.350 0.003 0.000 0.276 124 E C -1.223 175.358 176.600 -0.031 0.000 0.969 124 E CA -0.843 55.546 56.400 -0.018 0.000 0.800 124 E CB 1.237 30.931 29.700 -0.011 0.000 1.341 124 E HN -0.167 nan 8.360 nan 0.000 0.460 125 D N 0.925 121.319 120.400 -0.010 0.000 2.581 125 D HA 0.109 4.751 4.640 0.003 0.000 0.238 125 D C -0.624 175.713 176.300 0.061 0.000 1.145 125 D CA 1.018 55.019 54.000 0.002 0.000 0.866 125 D CB 0.235 41.163 40.800 0.214 0.000 1.151 125 D HN 0.111 nan 8.370 nan 0.000 0.500 126 S N 1.460 117.142 115.700 -0.031 0.000 2.541 126 S HA 0.562 5.033 4.470 0.003 0.000 0.280 126 S C -0.035 174.620 174.600 0.092 0.000 1.112 126 S CA -0.779 57.423 58.200 0.004 0.000 0.925 126 S CB 1.364 64.501 63.200 -0.106 0.000 1.067 126 S HN 0.257 nan 8.310 nan 0.000 0.479 127 I N 2.328 122.942 120.570 0.073 0.000 2.336 127 I HA 0.454 4.625 4.170 0.003 0.000 0.292 127 I C -0.839 175.207 176.117 -0.119 0.000 0.991 127 I CA -0.730 60.608 61.300 0.063 0.000 1.227 127 I CB 1.411 39.451 38.000 0.067 0.000 1.366 127 I HN 0.223 nan 8.210 nan 0.000 0.466 128 V N 7.028 126.854 119.914 -0.148 0.000 2.448 128 V HA 0.422 4.543 4.120 0.003 0.000 0.295 128 V C -0.035 175.899 176.094 -0.267 0.000 1.025 128 V CA -0.670 61.412 62.300 -0.363 0.000 0.859 128 V CB 1.975 33.393 31.823 -0.675 0.000 0.988 128 V HN 0.390 nan 8.190 nan 0.000 0.431 129 I N 4.841 125.258 120.570 -0.255 0.000 2.359 129 I HA 0.408 4.580 4.170 0.003 0.000 0.294 129 I C -0.716 175.188 176.117 -0.355 0.000 0.987 129 I CA -0.875 60.297 61.300 -0.214 0.000 1.225 129 I CB 1.140 39.012 38.000 -0.214 0.000 1.366 129 I HN 0.514 nan 8.210 nan 0.000 0.466 130 Y N 5.716 125.877 120.300 -0.231 0.000 2.402 130 Y HA 0.438 4.989 4.550 0.003 0.000 0.332 130 Y C -0.331 175.458 175.900 -0.185 0.000 0.960 130 Y CA -1.034 56.988 58.100 -0.130 0.000 1.228 130 Y CB 0.477 38.948 38.460 0.019 0.000 1.120 130 Y HN 0.228 nan 8.280 nan 0.000 0.491 131 F N 4.238 124.316 119.950 0.213 0.000 2.421 131 F HA 0.436 4.964 4.527 0.002 0.000 0.358 131 F C 0.161 176.032 175.800 0.118 0.000 1.115 131 F CA -0.786 57.269 58.000 0.091 0.000 1.160 131 F CB 0.357 39.295 39.000 -0.104 0.000 1.123 131 F HN 0.286 nan 8.300 nan 0.000 0.508 132 I N 2.986 123.719 120.570 0.271 0.000 2.404 132 I HA 0.381 4.553 4.170 0.003 0.000 0.293 132 I C 0.204 176.460 176.117 0.233 0.000 0.992 132 I CA -0.464 60.983 61.300 0.245 0.000 1.149 132 I CB 1.937 40.057 38.000 0.200 0.000 1.315 132 I HN 0.641 nan 8.210 nan 0.000 0.446 133 T N 0.103 114.843 114.554 0.309 0.000 2.949 133 T HA 0.589 4.940 4.350 0.003 0.000 0.287 133 T C 0.363 175.319 174.700 0.426 0.000 1.034 133 T CA -0.102 62.201 62.100 0.338 0.000 1.018 133 T CB 1.741 70.884 68.868 0.459 0.000 1.135 133 T HN 0.852 nan 8.240 nan 0.000 0.532 134 H N 0.179 119.334 119.070 0.140 0.000 4.823 134 H HA -0.172 4.385 4.556 0.001 0.000 0.064 134 H C -0.181 175.201 175.328 0.090 0.000 0.599 134 H CA 2.145 58.265 56.048 0.121 0.000 0.956 134 H CB -1.576 28.275 29.762 0.149 0.000 0.432 134 H HN 0.836 nan 8.280 nan 0.000 0.798 135 N N 0.563 119.404 118.700 0.236 0.000 2.308 135 N HA 0.371 5.113 4.740 0.003 0.000 0.283 135 N C -1.314 174.274 175.510 0.131 0.000 1.105 135 N CA -0.707 52.425 53.050 0.137 0.000 0.840 135 N CB 2.788 41.330 38.487 0.092 0.000 1.633 135 N HN 0.277 nan 8.380 nan 0.000 0.476 136 E N 0.289 120.551 120.200 0.103 0.000 2.410 136 E HA -0.008 4.344 4.350 0.003 0.000 0.255 136 E C -0.632 176.056 176.600 0.146 0.000 1.194 136 E CA -0.266 56.210 56.400 0.126 0.000 0.955 136 E CB 0.456 30.222 29.700 0.110 0.000 0.988 136 E HN 0.443 nan 8.360 nan 0.000 0.461 137 Y N 1.137 121.459 120.300 0.036 0.000 2.969 137 Y HA -0.103 4.449 4.550 0.004 0.000 0.339 137 Y C -0.279 175.636 175.900 0.026 0.000 1.272 137 Y CA 0.424 58.537 58.100 0.022 0.000 1.577 137 Y CB 0.320 38.784 38.460 0.008 0.000 1.234 137 Y HN 0.186 nan 8.280 nan 0.000 0.590 138 S N 8.103 123.625 115.700 -0.296 0.000 2.571 138 S HA 0.374 4.845 4.470 0.003 0.000 0.238 138 S C -1.978 172.449 174.600 -0.289 0.000 1.153 138 S CA -1.206 56.807 58.200 -0.311 0.000 1.141 138 S CB 0.947 64.099 63.200 -0.079 0.000 1.133 138 S HN 0.535 nan 8.310 nan 0.000 0.464 139 P HA -0.056 nan 4.420 nan 0.000 0.215 139 P C -1.674 175.543 177.300 -0.138 0.000 1.157 139 P CA 1.365 64.302 63.100 -0.272 0.000 0.874 139 P CB -0.772 30.780 31.700 -0.247 0.000 0.790 140 P HA -0.141 nan 4.420 nan 0.000 0.221 140 P C 0.791 177.888 177.300 -0.338 0.000 1.145 140 P CA 1.509 64.476 63.100 -0.221 0.000 0.795 140 P CB -0.501 31.040 31.700 -0.265 0.000 0.775 141 H N -2.009 116.994 119.070 -0.111 0.000 2.622 141 H HA 0.176 4.733 4.556 0.001 0.000 0.269 141 H C 0.382 175.642 175.328 -0.114 0.000 0.977 141 H CA -0.164 55.825 56.048 -0.098 0.000 1.179 141 H CB -0.187 29.530 29.762 -0.074 0.000 1.458 141 H HN 0.199 nan 8.280 nan 0.000 0.531 142 E N 2.068 122.245 120.200 -0.038 0.000 2.376 142 E HA 0.171 4.523 4.350 0.003 0.000 0.266 142 E C 0.077 176.559 176.600 -0.196 0.000 1.009 142 E CA 0.091 56.432 56.400 -0.098 0.000 0.902 142 E CB 0.880 30.536 29.700 -0.073 0.000 0.972 142 E HN 0.163 nan 8.360 nan 0.000 0.439 143 R N 0.888 121.164 120.500 -0.374 0.000 2.817 143 R HA 0.595 4.936 4.340 0.003 0.000 0.268 143 R C -0.832 175.115 176.300 -0.588 0.000 1.027 143 R CA -0.699 55.096 56.100 -0.507 0.000 0.928 143 R CB 1.335 31.231 30.300 -0.673 0.000 1.228 143 R HN 0.858 nan 8.270 nan 0.000 0.469 144 c N -1.087 117.342 118.600 -0.286 0.000 3.307 144 c HA 0.765 5.336 4.570 0.003 0.000 0.333 144 c C -0.375 173.837 174.090 0.203 0.000 1.291 144 c CA -1.131 55.237 56.329 0.065 0.000 1.273 144 c CB 0.633 43.264 42.510 0.200 0.000 1.580 144 c HN 0.860 nan 8.230 nan 0.000 0.481 145 I N -0.193 120.527 120.570 0.250 0.000 2.693 145 I HA 0.706 4.878 4.170 0.003 0.000 0.303 145 I C 0.240 176.414 176.117 0.094 0.000 1.025 145 I CA -0.233 61.147 61.300 0.133 0.000 1.086 145 I CB 1.818 39.842 38.000 0.039 0.000 1.268 145 I HN 0.834 nan 8.210 nan 0.000 0.440 146 S N 2.792 118.529 115.700 0.062 0.000 2.546 146 S HA -0.007 4.465 4.470 0.003 0.000 0.290 146 S C 0.944 175.559 174.600 0.025 0.000 1.290 146 S CA 0.075 58.308 58.200 0.055 0.000 1.069 146 S CB 0.077 63.256 63.200 -0.035 0.000 0.846 146 S HN 0.731 nan 8.310 nan 0.000 0.495 147 Y N 3.796 124.161 120.300 0.109 0.000 2.298 147 Y HA -0.135 4.417 4.550 0.002 0.000 0.287 147 Y C 2.059 178.168 175.900 0.349 0.000 1.164 147 Y CA 1.486 59.728 58.100 0.237 0.000 1.229 147 Y CB -1.365 37.147 38.460 0.087 0.000 0.977 147 Y HN 0.665 nan 8.280 nan 0.000 0.538 148 S N -1.502 113.482 115.700 -1.194 0.000 2.547 148 S HA -0.221 4.250 4.470 0.003 0.000 0.235 148 S C 1.629 176.052 174.600 -0.295 0.000 0.980 148 S CA 0.577 58.276 58.200 -0.833 0.000 0.941 148 S CB -1.215 61.533 63.200 -0.754 0.000 0.763 148 S HN 0.635 nan 8.310 nan 0.000 0.532 149 Y N 1.829 121.947 120.300 -0.304 0.000 2.403 149 Y HA 0.209 4.761 4.550 0.003 0.000 0.291 149 Y C 0.358 176.041 175.900 -0.363 0.000 1.143 149 Y CA 0.395 58.341 58.100 -0.255 0.000 1.257 149 Y CB 0.113 38.451 38.460 -0.204 0.000 0.984 149 Y HN 0.217 nan 8.280 nan 0.000 0.550 150 I N 0.589 120.932 120.570 -0.379 0.000 2.474 150 I HA 0.130 4.301 4.170 0.003 0.000 0.294 150 I C -0.708 174.963 176.117 -0.743 0.000 1.005 150 I CA -1.125 59.711 61.300 -0.775 0.000 1.113 150 I CB 1.275 38.534 38.000 -1.235 0.000 1.289 150 I HN -0.108 nan 8.210 nan 0.000 0.436 151 D N 5.645 125.676 120.400 -0.615 0.000 2.352 151 D HA 0.214 4.856 4.640 0.003 0.000 0.245 151 D C -0.871 175.188 176.300 -0.403 0.000 1.224 151 D CA 0.111 53.898 54.000 -0.355 0.000 0.879 151 D CB 0.285 40.957 40.800 -0.214 0.000 1.057 151 D HN 0.195 nan 8.370 nan 0.000 0.491 152 W N 3.974 125.271 121.300 -0.004 0.000 2.375 152 W HA 0.331 4.992 4.660 0.002 0.000 0.336 152 W C -1.053 175.471 176.519 0.007 0.000 1.160 152 W CA -1.583 55.767 57.345 0.008 0.000 1.266 152 W CB 0.701 30.178 29.460 0.028 0.000 1.195 152 W HN 0.394 nan 8.180 nan 0.000 0.599 153 P HA -0.011 nan 4.420 nan 0.000 0.218 153 P C -0.031 177.338 177.300 0.116 0.000 1.152 153 P CA 1.206 64.391 63.100 0.141 0.000 0.826 153 P CB 0.473 32.246 31.700 0.121 0.000 0.790 154 I N 0.419 121.063 120.570 0.124 0.000 2.315 154 I HA 0.171 4.342 4.170 0.003 0.000 0.291 154 I C 1.641 177.792 176.117 0.055 0.000 1.006 154 I CA -0.479 60.858 61.300 0.062 0.000 1.265 154 I CB 1.735 39.750 38.000 0.025 0.000 1.387 154 I HN -0.178 nan 8.210 nan 0.000 0.475 155 K N 4.194 124.618 120.400 0.040 0.000 2.217 155 K HA -0.047 4.274 4.320 0.003 0.000 0.202 155 K C 0.306 176.908 176.600 0.004 0.000 1.051 155 K CA 1.037 57.346 56.287 0.035 0.000 0.952 155 K CB 0.292 32.811 32.500 0.031 0.000 0.736 155 K HN 0.491 nan 8.250 nan 0.000 0.453 156 E N 1.525 121.717 120.200 -0.014 0.000 2.222 156 E HA 0.048 4.400 4.350 0.003 0.000 0.312 156 E C -1.135 175.420 176.600 -0.074 0.000 1.263 156 E CA -0.082 56.295 56.400 -0.037 0.000 1.356 156 E CB 0.657 30.338 29.700 -0.032 0.000 1.180 156 E HN -0.020 nan 8.360 nan 0.000 0.494 157 V N 3.061 122.917 119.914 -0.096 0.000 2.521 157 V HA 0.098 4.220 4.120 0.003 0.000 0.286 157 V C 0.430 176.407 176.094 -0.195 0.000 1.034 157 V CA -0.040 62.151 62.300 -0.180 0.000 1.045 157 V CB 0.334 32.020 31.823 -0.228 0.000 0.974 157 V HN 0.461 nan 8.190 nan 0.000 0.480 158 I N 6.884 127.322 120.570 -0.221 0.000 2.362 158 I HA 0.592 4.764 4.170 0.003 0.000 0.289 158 I C -0.343 175.619 176.117 -0.258 0.000 0.994 158 I CA -0.164 61.016 61.300 -0.200 0.000 1.158 158 I CB 1.401 39.306 38.000 -0.158 0.000 1.315 158 I HN 0.509 nan 8.210 nan 0.000 0.451 159 I N 4.984 125.409 120.570 -0.242 0.000 2.752 159 I HA 0.357 4.529 4.170 0.003 0.000 0.295 159 I C 0.026 176.035 176.117 -0.179 0.000 1.219 159 I CA -0.238 60.898 61.300 -0.272 0.000 1.030 159 I CB 2.239 39.986 38.000 -0.421 0.000 1.259 159 I HN 0.686 nan 8.210 nan 0.000 0.423 160 S N 3.682 119.296 115.700 -0.143 0.000 2.603 160 S HA 0.197 4.668 4.470 0.003 0.000 0.268 160 S C 0.535 175.095 174.600 -0.066 0.000 1.317 160 S CA -0.402 57.745 58.200 -0.087 0.000 1.012 160 S CB 1.177 64.340 63.200 -0.062 0.000 0.926 160 S HN 0.670 nan 8.310 nan 0.000 0.539 161 D N 1.135 121.507 120.400 -0.045 0.000 2.182 161 D HA -0.094 4.547 4.640 0.003 0.000 0.201 161 D C 1.625 177.917 176.300 -0.012 0.000 0.986 161 D CA 1.382 55.365 54.000 -0.027 0.000 0.847 161 D CB -0.150 40.638 40.800 -0.021 0.000 0.942 161 D HN 0.665 nan 8.370 nan 0.000 0.467 162 K N 0.135 120.527 120.400 -0.013 0.000 2.062 162 K HA -0.093 4.228 4.320 0.003 0.000 0.205 162 K C 1.458 178.075 176.600 0.029 0.000 1.051 162 K CA 0.996 57.283 56.287 0.001 0.000 0.941 162 K CB 0.228 32.720 32.500 -0.013 0.000 0.719 162 K HN -0.071 nan 8.250 nan 0.000 0.440 163 D N 0.278 120.697 120.400 0.032 0.000 2.183 163 D HA -0.111 4.531 4.640 0.003 0.000 0.203 163 D C 1.608 177.953 176.300 0.075 0.000 0.969 163 D CA 0.562 54.602 54.000 0.066 0.000 0.842 163 D CB 0.006 40.810 40.800 0.007 0.000 0.957 163 D HN 0.025 nan 8.370 nan 0.000 0.484 164 L N 0.778 122.017 121.223 0.026 0.000 2.127 164 L HA -0.143 4.199 4.340 0.003 0.000 0.211 164 L C 1.975 178.897 176.870 0.087 0.000 1.089 164 L CA 1.573 56.448 54.840 0.058 0.000 0.757 164 L CB -0.793 41.269 42.059 0.005 0.000 0.899 164 L HN 0.101 nan 8.230 nan 0.000 0.434 165 Q N -2.310 117.527 119.800 0.061 0.000 2.451 165 Q HA 0.012 4.353 4.340 0.003 0.000 0.206 165 Q C 0.741 176.778 176.000 0.061 0.000 0.947 165 Q CA -0.198 55.636 55.803 0.051 0.000 0.937 165 Q CB 0.111 28.866 28.738 0.029 0.000 1.025 165 Q HN 0.399 nan 8.270 nan 0.000 0.511 166 c N 3.627 122.279 118.600 0.086 0.000 2.642 166 c HA 0.131 4.702 4.570 0.003 0.000 0.420 166 c C -1.520 172.617 174.090 0.078 0.000 1.349 166 c CA -1.373 55.009 56.329 0.089 0.000 1.821 166 c CB -0.331 42.253 42.510 0.123 0.000 2.637 166 c HN 0.331 nan 8.230 nan 0.000 0.605 167 P HA 0.166 nan 4.420 nan 0.000 0.274 167 P C -0.225 177.107 177.300 0.054 0.000 1.246 167 P CA 0.012 63.146 63.100 0.057 0.000 0.795 167 P CB 0.521 32.255 31.700 0.057 0.000 1.006 168 S N 0.903 116.630 115.700 0.046 0.000 2.584 168 S HA -0.017 4.455 4.470 0.003 0.000 0.270 168 S C 1.377 175.999 174.600 0.037 0.000 1.346 168 S CA -0.531 57.695 58.200 0.043 0.000 1.018 168 S CB -0.124 63.108 63.200 0.052 0.000 0.899 168 S HN 0.415 nan 8.310 nan 0.000 0.542 169 L N 1.215 122.431 121.223 -0.011 0.000 2.043 169 L HA -0.116 4.225 4.340 0.003 0.000 0.212 169 L C 2.387 179.307 176.870 0.082 0.000 1.075 169 L CA 1.982 56.784 54.840 -0.064 0.000 0.752 169 L CB -1.058 40.798 42.059 -0.339 0.000 0.891 169 L HN 0.801 nan 8.230 nan 0.000 0.432 170 E N -0.176 120.084 120.200 0.101 0.000 2.268 170 E HA -0.193 4.158 4.350 0.003 0.000 0.195 170 E C 1.777 178.432 176.600 0.092 0.000 0.995 170 E CA 1.018 57.494 56.400 0.126 0.000 0.836 170 E CB -0.221 29.544 29.700 0.108 0.000 0.763 170 E HN 0.576 nan 8.360 nan 0.000 0.491 171 K N 0.239 120.685 120.400 0.076 0.000 2.358 171 K HA 0.266 4.587 4.320 0.003 0.000 0.197 171 K C 0.304 176.945 176.600 0.069 0.000 1.025 171 K CA -0.103 56.221 56.287 0.061 0.000 1.104 171 K CB 0.977 33.506 32.500 0.047 0.000 0.855 171 K HN -0.037 nan 8.250 nan 0.000 0.531 172 A N 1.611 124.489 122.820 0.095 0.000 2.340 172 A HA 0.179 4.500 4.320 0.003 0.000 0.268 172 A C -0.266 177.396 177.584 0.130 0.000 1.100 172 A CA -0.409 51.703 52.037 0.125 0.000 0.803 172 A CB 0.383 19.489 19.000 0.176 0.000 1.043 172 A HN 0.057 nan 8.150 nan 0.000 0.488 173 E N 1.306 121.580 120.200 0.124 0.000 2.180 173 E HA 0.345 4.697 4.350 0.003 0.000 0.283 173 E C 0.336 177.070 176.600 0.224 0.000 1.061 173 E CA 0.013 56.479 56.400 0.110 0.000 0.861 173 E CB 0.775 30.506 29.700 0.052 0.000 1.056 173 E HN 0.536 nan 8.360 nan 0.000 0.407 174 V N -0.316 119.703 119.914 0.176 0.000 3.240 174 V HA 0.559 4.681 4.120 0.003 0.000 0.306 174 V C 0.237 176.411 176.094 0.133 0.000 1.227 174 V CA -1.054 61.376 62.300 0.216 0.000 1.047 174 V CB 0.519 32.453 31.823 0.185 0.000 1.203 174 V HN 0.301 nan 8.190 nan 0.000 0.471 175 F N 0.862 120.788 119.950 -0.040 0.000 2.403 175 F HA 0.389 4.918 4.527 0.003 0.000 0.320 175 F C 1.107 176.863 175.800 -0.072 0.000 1.176 175 F CA 0.115 58.090 58.000 -0.041 0.000 1.206 175 F CB 0.087 39.032 39.000 -0.092 0.000 1.235 175 F HN 0.563 nan 8.300 nan 0.000 0.565 176 D N 0.000 120.474 120.400 0.123 0.000 6.856 176 D HA 0.000 4.641 4.640 0.003 0.000 0.175 176 D CA 0.000 54.020 54.000 0.033 0.000 0.868 176 D CB 0.000 40.820 40.800 0.033 0.000 0.688 176 D HN 0.000 nan 8.370 nan 0.000 0.683