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_A 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 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.331 55.300 0.051 0.000 0.988 1 M CB 0.000 32.618 32.600 0.030 0.000 1.302 2 P HA 0.256 nan 4.420 nan 0.000 0.225 2 P C -0.537 176.339 177.300 -0.707 0.000 1.156 2 P CA 1.174 64.079 63.100 -0.326 0.000 0.787 2 P CB 0.088 31.578 31.700 -0.350 0.000 0.802 3 F N -1.025 118.903 119.950 -0.037 0.000 2.599 3 F HA 0.414 4.941 4.527 -0.000 0.000 0.311 3 F C 0.316 175.929 175.800 -0.311 0.000 1.076 3 F CA -1.033 56.811 58.000 -0.259 0.000 0.937 3 F CB 1.742 40.427 39.000 -0.526 0.000 1.282 3 F HN -0.403 nan 8.300 nan 0.000 0.460 4 E N 1.475 121.532 120.200 -0.238 0.000 2.187 4 E HA 0.481 4.830 4.350 -0.000 0.000 0.268 4 E C -1.701 174.638 176.600 -0.435 0.000 0.896 4 E CA -0.726 55.549 56.400 -0.208 0.000 0.766 4 E CB 2.209 31.844 29.700 -0.109 0.000 1.142 4 E HN 0.321 nan 8.360 nan 0.000 0.408 5 F N 1.646 121.562 119.950 -0.057 0.000 2.444 5 F HA 0.297 4.824 4.527 -0.000 0.000 0.342 5 F C 0.377 176.128 175.800 -0.082 0.000 1.121 5 F CA -0.730 57.209 58.000 -0.102 0.000 0.997 5 F CB 1.430 40.346 39.000 -0.139 0.000 1.130 5 F HN 0.204 nan 8.300 nan 0.000 0.454 6 E N 2.259 122.494 120.200 0.058 0.000 2.191 6 E HA 0.286 4.636 4.350 -0.000 0.000 0.263 6 E C -1.190 175.431 176.600 0.034 0.000 0.881 6 E CA -1.182 55.230 56.400 0.021 0.000 0.757 6 E CB 1.413 31.088 29.700 -0.043 0.000 1.147 6 E HN 0.407 nan 8.360 nan 0.000 0.414 7 N N 2.741 121.461 118.700 0.034 0.000 2.452 7 N HA 0.058 4.798 4.740 -0.000 0.000 0.266 7 N C 0.360 175.879 175.510 0.014 0.000 1.175 7 N CA 0.141 53.209 53.050 0.030 0.000 0.945 7 N CB 0.620 39.122 38.487 0.026 0.000 1.063 7 N HN 0.490 nan 8.380 nan 0.000 0.472 8 L N 0.869 122.097 121.223 0.009 0.000 2.640 8 L HA 0.336 4.676 4.340 -0.000 0.000 0.230 8 L C 0.843 177.712 176.870 -0.002 0.000 1.123 8 L CA -0.299 54.539 54.840 -0.002 0.000 0.900 8 L CB -0.655 41.399 42.059 -0.009 0.000 1.146 8 L HN 0.709 nan 8.230 nan 0.000 0.484 9 G N -0.013 108.793 108.800 0.009 0.000 2.697 9 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.686 9 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.686 9 G C 0.098 175.028 174.900 0.050 0.000 1.179 9 G CA -0.418 44.697 45.100 0.025 0.000 0.765 9 G HN 0.183 nan 8.290 nan 0.000 0.649 10 M N -0.448 119.207 119.600 0.090 0.000 2.899 10 M HA -0.209 4.271 4.480 -0.000 0.000 0.195 10 M C 1.774 178.194 176.300 0.200 0.000 0.603 10 M CA 2.238 57.649 55.300 0.184 0.000 0.712 10 M CB -1.776 31.033 32.600 0.348 0.000 2.569 10 M HN 2.940 nan 8.290 nan 0.000 0.406 11 G N -0.423 108.433 108.800 0.094 0.000 2.176 11 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.232 11 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.232 11 G C -0.008 174.872 174.900 -0.032 0.000 0.986 11 G CA -0.011 45.138 45.100 0.082 0.000 0.643 11 G HN 0.491 nan 8.290 nan 0.000 0.522 12 I N 1.621 122.104 120.570 -0.145 0.000 2.441 12 I HA 0.486 4.656 4.170 -0.000 0.000 0.287 12 I C 0.705 176.815 176.117 -0.012 0.000 1.049 12 I CA -0.386 60.780 61.300 -0.222 0.000 1.381 12 I CB 0.901 38.718 38.000 -0.306 0.000 1.409 12 I HN 0.048 nan 8.210 nan 0.000 0.523 13 I N 6.538 127.161 120.570 0.089 0.000 2.533 13 I HA 0.308 4.477 4.170 -0.000 0.000 0.290 13 I C -0.582 175.604 176.117 0.116 0.000 1.056 13 I CA -0.831 60.559 61.300 0.150 0.000 1.057 13 I CB 2.686 40.841 38.000 0.259 0.000 1.240 13 I HN 0.329 nan 8.210 nan 0.000 0.423 14 L N 7.386 128.637 121.223 0.046 0.000 2.276 14 L HA 0.557 4.897 4.340 -0.000 0.000 0.286 14 L C -0.902 175.919 176.870 -0.082 0.000 1.061 14 L CA -0.018 54.814 54.840 -0.014 0.000 0.807 14 L CB 0.889 42.898 42.059 -0.084 0.000 1.177 14 L HN 0.392 nan 8.230 nan 0.000 0.429 15 I N 4.968 125.484 120.570 -0.090 0.000 2.377 15 I HA 0.390 4.559 4.170 -0.000 0.000 0.293 15 I C -0.449 175.586 176.117 -0.136 0.000 0.987 15 I CA -0.292 60.860 61.300 -0.247 0.000 1.185 15 I CB 1.508 39.338 38.000 -0.282 0.000 1.341 15 I HN 0.469 nan 8.210 nan 0.000 0.455 16 K N 7.431 127.712 120.400 -0.199 0.000 2.483 16 K HA 0.481 4.800 4.320 -0.000 0.000 0.256 16 K C -2.610 174.034 176.600 0.073 0.000 0.961 16 K CA -1.551 54.713 56.287 -0.039 0.000 0.873 16 K CB 1.590 33.956 32.500 -0.225 0.000 1.107 16 K HN 0.261 nan 8.250 nan 0.000 0.432 17 P HA 0.215 nan 4.420 nan 0.000 0.281 17 P C -0.989 176.257 177.300 -0.090 0.000 1.281 17 P CA -0.727 62.387 63.100 0.024 0.000 0.811 17 P CB 0.986 32.759 31.700 0.121 0.000 1.154 18 K N 0.322 120.590 120.400 -0.220 0.000 2.213 18 K HA 0.429 4.748 4.320 -0.000 0.000 0.270 18 K C -0.831 175.554 176.600 -0.358 0.000 1.002 18 K CA -0.758 55.346 56.287 -0.305 0.000 0.868 18 K CB 1.144 33.434 32.500 -0.348 0.000 1.093 18 K HN 0.209 nan 8.250 nan 0.000 0.454 19 V N 4.815 124.480 119.914 -0.415 0.000 2.435 19 V HA 0.379 4.499 4.120 -0.000 0.000 0.290 19 V C -0.718 175.119 176.094 -0.429 0.000 1.030 19 V CA -0.715 61.422 62.300 -0.271 0.000 0.881 19 V CB 0.729 32.422 31.823 -0.215 0.000 0.983 19 V HN 0.529 nan 8.190 nan 0.000 0.445 20 F N 6.486 126.508 119.950 0.119 0.000 2.366 20 F HA 0.495 5.022 4.527 -0.001 0.000 0.366 20 F C -2.168 173.746 175.800 0.191 0.000 1.096 20 F CA -2.419 55.661 58.000 0.134 0.000 1.060 20 F CB 1.614 40.704 39.000 0.151 0.000 1.282 20 F HN 0.312 nan 8.300 nan 0.000 0.450 21 P HA 0.373 nan 4.420 nan 0.000 0.286 21 P C -1.225 176.194 177.300 0.198 0.000 1.261 21 P CA -0.255 62.996 63.100 0.252 0.000 0.821 21 P CB 2.422 34.207 31.700 0.141 0.000 1.013 22 D N 0.575 121.083 120.400 0.180 0.000 2.921 22 D HA 0.139 4.779 4.640 -0.000 0.000 0.329 22 D C 0.949 177.308 176.300 0.099 0.000 1.293 22 D CA -0.749 53.322 54.000 0.118 0.000 0.964 22 D CB 0.215 41.073 40.800 0.097 0.000 1.435 22 D HN 0.273 nan 8.370 nan 0.000 0.548 23 K N -0.255 120.185 120.400 0.067 0.000 2.281 23 K HA -0.070 4.249 4.320 -0.000 0.000 0.203 23 K C 1.512 178.143 176.600 0.051 0.000 1.046 23 K CA 0.930 57.249 56.287 0.053 0.000 0.938 23 K CB -0.064 32.458 32.500 0.036 0.000 0.737 23 K HN 0.203 nan 8.250 nan 0.000 0.458 24 R N 0.474 121.005 120.500 0.051 0.000 2.193 24 R HA 0.091 4.431 4.340 -0.000 0.000 0.213 24 R C 1.009 177.324 176.300 0.026 0.000 1.055 24 R CA 0.644 56.764 56.100 0.032 0.000 0.995 24 R CB 0.290 30.605 30.300 0.025 0.000 0.893 24 R HN 0.544 nan 8.270 nan 0.000 0.459 25 G N 0.073 108.913 108.800 0.066 0.000 2.181 25 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.098 25 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.098 25 G C -1.209 173.809 174.900 0.196 0.000 1.237 25 G CA -0.350 44.779 45.100 0.050 0.000 1.238 25 G HN 0.213 nan 8.290 nan 0.000 0.468 26 F N -1.737 118.280 119.950 0.113 0.000 2.713 26 F HA 0.883 5.409 4.527 -0.000 0.000 0.311 26 F C -1.402 174.521 175.800 0.206 0.000 1.141 26 F CA -1.802 56.286 58.000 0.148 0.000 0.939 26 F CB 1.575 40.636 39.000 0.102 0.000 1.325 26 F HN 0.798 nan 8.300 nan 0.000 0.453 27 F N 2.837 123.002 119.950 0.359 0.000 2.588 27 F HA 0.855 5.381 4.527 -0.000 0.000 0.310 27 F C -1.748 174.245 175.800 0.321 0.000 1.082 27 F CA -1.153 56.992 58.000 0.242 0.000 0.929 27 F CB 2.059 41.140 39.000 0.136 0.000 1.254 27 F HN 0.788 nan 8.300 nan 0.000 0.455 28 L N 1.317 122.214 121.223 -0.544 0.000 2.506 28 L HA 0.611 4.951 4.340 -0.000 0.000 0.257 28 L C -1.646 174.871 176.870 -0.588 0.000 0.964 28 L CA -1.032 53.628 54.840 -0.300 0.000 0.836 28 L CB 2.199 44.181 42.059 -0.129 0.000 1.384 28 L HN 0.548 nan 8.230 nan 0.000 0.410 29 E N 1.383 121.462 120.200 -0.201 0.000 2.223 29 E HA 0.220 4.570 4.350 -0.000 0.000 0.282 29 E C 0.349 176.933 176.600 -0.026 0.000 1.046 29 E CA -0.470 55.865 56.400 -0.108 0.000 0.857 29 E CB 2.266 31.959 29.700 -0.011 0.000 1.055 29 E HN 0.548 nan 8.360 nan 0.000 0.409 30 V N 3.930 123.813 119.914 -0.053 0.000 2.426 30 V HA 0.005 4.125 4.120 -0.000 0.000 0.242 30 V C 0.278 176.421 176.094 0.082 0.000 1.036 30 V CA 0.923 63.161 62.300 -0.103 0.000 1.044 30 V CB -0.107 31.454 31.823 -0.437 0.000 0.688 30 V HN 0.559 nan 8.190 nan 0.000 0.462 31 F N 0.566 120.333 119.950 -0.306 0.000 2.591 31 F HA 0.672 5.199 4.527 -0.001 0.000 0.309 31 F C -1.037 174.456 175.800 -0.510 0.000 1.098 31 F CA -1.117 56.363 58.000 -0.866 0.000 0.937 31 F CB 1.566 39.803 39.000 -1.271 0.000 1.250 31 F HN -0.216 nan 8.300 nan 0.000 0.447 32 K N 4.048 123.539 120.400 -1.516 0.000 2.541 32 K HA 0.273 4.593 4.320 -0.000 0.000 0.250 32 K C 0.194 176.116 176.600 -1.131 0.000 0.950 32 K CA -0.614 55.066 56.287 -1.011 0.000 0.805 32 K CB 2.040 34.444 32.500 -0.160 0.000 1.166 32 K HN 0.704 nan 8.250 nan 0.000 0.430 33 S N 2.097 117.201 115.700 -0.993 0.000 2.372 33 S HA -0.276 4.193 4.470 -0.000 0.000 0.227 33 S C 1.700 176.172 174.600 -0.214 0.000 1.044 33 S CA 2.303 60.205 58.200 -0.496 0.000 1.050 33 S CB 0.042 63.120 63.200 -0.204 0.000 0.901 33 S HN 0.734 nan 8.310 nan 0.000 0.447 34 E N 0.152 120.260 120.200 -0.153 0.000 2.051 34 E HA -0.181 4.168 4.350 -0.000 0.000 0.192 34 E C 1.650 178.240 176.600 -0.017 0.000 0.991 34 E CA 1.715 58.079 56.400 -0.061 0.000 0.799 34 E CB -0.235 29.443 29.700 -0.037 0.000 0.748 34 E HN 0.548 nan 8.360 nan 0.000 0.449 35 D N -0.407 120.021 120.400 0.046 0.000 2.144 35 D HA -0.147 4.492 4.640 -0.000 0.000 0.199 35 D C 1.718 178.058 176.300 0.068 0.000 0.984 35 D CA 0.900 54.990 54.000 0.150 0.000 0.834 35 D CB -0.216 40.827 40.800 0.404 0.000 0.955 35 D HN 0.241 nan 8.370 nan 0.000 0.465 36 F N 1.234 121.042 119.950 -0.237 0.000 2.234 36 F HA -0.053 4.474 4.527 -0.000 0.000 0.296 36 F C 2.613 178.243 175.800 -0.283 0.000 1.089 36 F CA 0.752 58.599 58.000 -0.254 0.000 1.343 36 F CB -0.864 38.058 39.000 -0.129 0.000 1.040 36 F HN -0.122 nan 8.300 nan 0.000 0.498 37 T N -0.563 113.978 114.554 -0.023 0.000 2.746 37 T HA -0.214 4.135 4.350 -0.000 0.000 0.267 37 T C 1.968 176.586 174.700 -0.137 0.000 1.039 37 T CA 1.373 63.424 62.100 -0.081 0.000 1.142 37 T CB -0.236 68.602 68.868 -0.050 0.000 0.866 37 T HN 0.017 nan 8.240 nan 0.000 0.444 38 K N 0.448 120.760 120.400 -0.148 0.000 2.218 38 K HA 0.029 4.349 4.320 -0.000 0.000 0.205 38 K C 1.604 178.040 176.600 -0.273 0.000 1.046 38 K CA 1.027 57.208 56.287 -0.177 0.000 0.933 38 K CB -0.045 32.358 32.500 -0.161 0.000 0.728 38 K HN 0.223 nan 8.250 nan 0.000 0.454 39 M N -0.183 119.167 119.600 -0.416 0.000 2.453 39 M HA 0.167 4.647 4.480 -0.000 0.000 0.239 39 M C -0.287 175.789 176.300 -0.373 0.000 1.151 39 M CA 0.390 55.368 55.300 -0.536 0.000 0.989 39 M CB 0.088 32.056 32.600 -1.053 0.000 1.548 39 M HN 0.047 nan 8.290 nan 0.000 0.479 40 R N -0.297 120.045 120.500 -0.264 0.000 3.908 40 R HA -0.118 4.221 4.340 -0.000 0.000 0.381 40 R C -0.480 175.670 176.300 -0.251 0.000 1.135 40 R CA 0.439 56.434 56.100 -0.175 0.000 0.990 40 R CB -2.273 27.977 30.300 -0.085 0.000 1.557 40 R HN 0.321 nan 8.270 nan 0.000 0.535 41 I N 2.514 122.834 120.570 -0.416 0.000 2.325 41 I HA 0.270 4.440 4.170 -0.000 0.000 0.291 41 I C -1.337 174.627 176.117 -0.255 0.000 1.019 41 I CA -2.054 58.864 61.300 -0.637 0.000 1.302 41 I CB 0.783 38.283 38.000 -0.834 0.000 1.401 41 I HN -0.139 nan 8.210 nan 0.000 0.485 42 P HA 0.168 nan 4.420 nan 0.000 0.302 42 P C -0.894 176.394 177.300 -0.019 0.000 1.307 42 P CA -0.667 62.385 63.100 -0.079 0.000 0.754 42 P CB 0.536 32.157 31.700 -0.131 0.000 1.298 43 N N -1.229 117.467 118.700 -0.006 0.000 2.492 43 N HA 0.156 4.896 4.740 -0.000 0.000 0.260 43 N C -0.255 175.258 175.510 0.006 0.000 1.215 43 N CA -0.600 52.467 53.050 0.028 0.000 0.923 43 N CB 0.298 38.801 38.487 0.027 0.000 1.092 43 N HN 0.107 nan 8.380 nan 0.000 0.448 44 V N 3.226 123.107 119.914 -0.055 0.000 2.572 44 V HA -0.011 4.109 4.120 -0.000 0.000 0.291 44 V C 1.130 177.239 176.094 0.024 0.000 1.039 44 V CA 0.208 62.472 62.300 -0.060 0.000 1.055 44 V CB 0.578 32.252 31.823 -0.249 0.000 0.969 44 V HN 0.606 nan 8.190 nan 0.000 0.482 45 I N 1.615 122.227 120.570 0.069 0.000 4.323 45 I HA 0.406 4.576 4.170 -0.000 0.000 0.328 45 I C 0.422 176.589 176.117 0.083 0.000 1.310 45 I CA 0.492 61.836 61.300 0.074 0.000 1.186 45 I CB 0.034 38.082 38.000 0.080 0.000 1.130 45 I HN 0.646 nan 8.210 nan 0.000 0.411 46 Q N 0.284 120.143 119.800 0.099 0.000 2.353 46 Q HA 0.598 4.938 4.340 -0.000 0.000 0.275 46 Q C -1.539 174.524 176.000 0.105 0.000 1.029 46 Q CA -0.480 55.379 55.803 0.093 0.000 0.848 46 Q CB 2.234 31.028 28.738 0.093 0.000 1.390 46 Q HN 0.214 nan 8.270 nan 0.000 0.401 47 T N 3.104 117.707 114.554 0.082 0.000 2.841 47 T HA 0.537 4.887 4.350 -0.000 0.000 0.285 47 T C -0.958 173.755 174.700 0.021 0.000 0.991 47 T CA -0.722 61.412 62.100 0.057 0.000 0.966 47 T CB 0.844 69.766 68.868 0.089 0.000 0.962 47 T HN 0.484 nan 8.240 nan 0.000 0.438 48 N N 2.180 120.896 118.700 0.027 0.000 2.432 48 N HA 0.705 5.445 4.740 -0.000 0.000 0.292 48 N C -0.906 174.710 175.510 0.176 0.000 1.193 48 N CA -0.794 52.270 53.050 0.025 0.000 0.878 48 N CB 1.811 40.197 38.487 -0.168 0.000 1.252 48 N HN 0.581 nan 8.380 nan 0.000 0.520 49 M N 0.443 120.141 119.600 0.163 0.000 2.378 49 M HA 0.405 4.885 4.480 -0.000 0.000 0.289 49 M C -1.421 175.032 176.300 0.255 0.000 1.136 49 M CA -0.444 54.988 55.300 0.220 0.000 0.917 49 M CB 1.511 34.174 32.600 0.105 0.000 1.669 49 M HN 0.678 nan 8.290 nan 0.000 0.461 50 S N 3.008 118.913 115.700 0.343 0.000 2.542 50 S HA 0.752 5.222 4.470 -0.000 0.000 0.293 50 S C -1.275 173.482 174.600 0.263 0.000 1.089 50 S CA -0.718 57.662 58.200 0.300 0.000 0.961 50 S CB 1.912 65.360 63.200 0.413 0.000 1.062 50 S HN 0.629 nan 8.310 nan 0.000 0.483 51 F N 1.864 121.867 119.950 0.088 0.000 2.444 51 F HA 0.744 5.271 4.527 -0.000 0.000 0.342 51 F C -0.744 175.098 175.800 0.070 0.000 1.121 51 F CA -0.428 57.605 58.000 0.054 0.000 0.997 51 F CB 1.750 40.765 39.000 0.025 0.000 1.130 51 F HN 0.663 nan 8.300 nan 0.000 0.454 52 S N 5.782 121.051 115.700 -0.718 0.000 2.561 52 S HA 0.549 5.019 4.470 -0.000 0.000 0.303 52 S C -0.439 173.695 174.600 -0.776 0.000 1.110 52 S CA -0.857 57.013 58.200 -0.550 0.000 1.034 52 S CB 1.441 64.593 63.200 -0.081 0.000 1.010 52 S HN 0.674 nan 8.310 nan 0.000 0.482 53 R N 1.490 121.611 120.500 -0.631 0.000 2.641 53 R HA 0.185 4.524 4.340 -0.000 0.000 0.269 53 R C 0.395 176.563 176.300 -0.219 0.000 1.074 53 R CA -0.427 55.446 56.100 -0.378 0.000 1.133 53 R CB 0.451 30.629 30.300 -0.204 0.000 1.029 53 R HN 0.526 nan 8.270 nan 0.000 0.488 54 K N 0.836 121.157 120.400 -0.131 0.000 2.511 54 K HA -0.112 4.208 4.320 -0.000 0.000 0.280 54 K C 0.696 177.240 176.600 -0.095 0.000 1.008 54 K CA 1.332 57.567 56.287 -0.086 0.000 1.050 54 K CB 0.096 32.569 32.500 -0.046 0.000 0.889 54 K HN 0.784 nan 8.250 nan 0.000 0.484 55 G N 2.067 110.810 108.800 -0.096 0.000 2.217 55 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.246 55 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.246 55 G C 0.048 174.832 174.900 -0.192 0.000 0.990 55 G CA 0.012 45.043 45.100 -0.116 0.000 0.627 55 G HN 0.580 nan 8.290 nan 0.000 0.522 56 V N 1.179 120.969 119.914 -0.207 0.000 2.673 56 V HA 0.374 4.494 4.120 -0.000 0.000 0.303 56 V C 0.873 176.718 176.094 -0.415 0.000 1.046 56 V CA 0.279 62.412 62.300 -0.278 0.000 1.126 56 V CB 1.582 33.259 31.823 -0.243 0.000 0.934 56 V HN 0.349 nan 8.190 nan 0.000 0.487 57 V N 6.917 126.511 119.914 -0.533 0.000 2.495 57 V HA 0.557 4.677 4.120 -0.000 0.000 0.298 57 V C 0.007 175.694 176.094 -0.679 0.000 1.031 57 V CA -0.784 61.057 62.300 -0.765 0.000 0.871 57 V CB 1.829 33.121 31.823 -0.885 0.000 0.988 57 V HN 0.840 nan 8.190 nan 0.000 0.432 58 R N 2.769 122.751 120.500 -0.864 0.000 2.513 58 R HA 0.808 5.148 4.340 -0.000 0.000 0.301 58 R C 0.083 175.978 176.300 -0.675 0.000 0.968 58 R CA -0.299 55.407 56.100 -0.656 0.000 0.872 58 R CB 2.153 32.058 30.300 -0.659 0.000 1.177 58 R HN 1.078 nan 8.270 nan 0.000 0.444 59 G N 1.707 110.106 108.800 -0.668 0.000 2.369 59 G HA2 0.048 4.008 3.960 -0.000 0.000 0.295 59 G HA3 0.048 4.008 3.960 -0.000 0.000 0.295 59 G C -1.733 172.910 174.900 -0.428 0.000 1.298 59 G CA -1.156 43.456 45.100 -0.814 0.000 0.940 59 G HN 0.335 nan 8.290 nan 0.000 0.536 60 L N 1.439 122.552 121.223 -0.184 0.000 2.276 60 L HA 0.495 4.835 4.340 -0.000 0.000 0.286 60 L C 0.067 176.964 176.870 0.044 0.000 1.024 60 L CA -0.753 54.018 54.840 -0.115 0.000 0.826 60 L CB 0.934 43.035 42.059 0.070 0.000 1.211 60 L HN 0.560 nan 8.230 nan 0.000 0.422 61 H N 2.727 121.918 119.070 0.200 0.000 2.472 61 H HA 0.616 5.171 4.556 -0.001 0.000 0.335 61 H C -1.071 174.473 175.328 0.360 0.000 1.136 61 H CA -0.615 55.544 56.048 0.185 0.000 1.264 61 H CB 1.571 31.401 29.762 0.113 0.000 1.486 61 H HN 0.504 nan 8.280 nan 0.000 0.517 62 Y N -1.265 119.217 120.300 0.303 0.000 2.609 62 Y HA 0.360 4.910 4.550 -0.001 0.000 0.336 62 Y C -1.310 174.751 175.900 0.269 0.000 1.129 62 Y CA -1.349 56.920 58.100 0.281 0.000 1.040 62 Y CB 1.137 39.777 38.460 0.301 0.000 1.310 62 Y HN 0.506 nan 8.280 nan 0.000 0.460 63 Q N 2.743 122.762 119.800 0.365 0.000 2.271 63 Q HA 0.462 4.802 4.340 -0.000 0.000 0.258 63 Q C -0.603 175.607 176.000 0.351 0.000 0.936 63 Q CA -1.191 54.763 55.803 0.251 0.000 0.909 63 Q CB 1.855 30.705 28.738 0.187 0.000 1.253 63 Q HN 0.824 nan 8.270 nan 0.000 0.440 64 R N 0.913 121.508 120.500 0.158 0.000 2.615 64 R HA 0.313 4.653 4.340 -0.000 0.000 0.270 64 R C -0.262 175.982 176.300 -0.094 0.000 1.081 64 R CA -0.596 55.426 56.100 -0.129 0.000 1.154 64 R CB 0.136 30.355 30.300 -0.135 0.000 1.063 64 R HN 0.263 nan 8.270 nan 0.000 0.519 65 T N 2.879 117.257 114.554 -0.293 0.000 2.933 65 T HA 0.050 4.399 4.350 -0.000 0.000 0.306 65 T C -1.495 173.209 174.700 0.006 0.000 1.045 65 T CA -0.495 61.550 62.100 -0.091 0.000 1.143 65 T CB 0.544 69.344 68.868 -0.113 0.000 1.003 65 T HN 0.588 nan 8.240 nan 0.000 0.540 66 P HA 0.291 nan 4.420 nan 0.000 0.254 66 P C 0.031 177.281 177.300 -0.084 0.000 1.620 66 P CA -0.063 63.027 63.100 -0.018 0.000 1.050 66 P CB 0.419 32.116 31.700 -0.005 0.000 1.539 67 K N 0.978 121.286 120.400 -0.153 0.000 2.758 67 K HA 0.116 4.436 4.320 -0.000 0.000 0.208 67 K C 0.667 177.290 176.600 0.038 0.000 1.091 67 K CA -0.056 56.130 56.287 -0.168 0.000 1.059 67 K CB 0.963 33.143 32.500 -0.533 0.000 0.801 67 K HN 0.323 nan 8.250 nan 0.000 0.470 68 E N 1.202 121.485 120.200 0.140 0.000 2.404 68 E HA 0.024 4.374 4.350 -0.000 0.000 0.261 68 E C -0.701 176.004 176.600 0.175 0.000 1.074 68 E CA 0.285 56.845 56.400 0.266 0.000 0.917 68 E CB 0.869 30.810 29.700 0.401 0.000 0.965 68 E HN 0.078 nan 8.360 nan 0.000 0.433 69 Q N 0.585 120.468 119.800 0.139 0.000 2.372 69 Q HA 0.580 4.920 4.340 -0.000 0.000 0.273 69 Q C -0.375 175.600 176.000 -0.042 0.000 1.078 69 Q CA -0.910 54.955 55.803 0.104 0.000 0.806 69 Q CB 2.392 31.230 28.738 0.167 0.000 1.332 69 Q HN 0.762 nan 8.270 nan 0.000 0.435 70 G N 1.579 110.372 108.800 -0.011 0.000 2.451 70 G HA2 0.606 4.566 3.960 -0.000 0.000 0.303 70 G HA3 0.606 4.566 3.960 -0.000 0.000 0.303 70 G C -0.871 174.089 174.900 0.100 0.000 1.166 70 G CA -0.367 44.673 45.100 -0.100 0.000 0.884 70 G HN 0.388 nan 8.290 nan 0.000 0.514 71 K N 0.362 120.717 120.400 -0.075 0.000 2.513 71 K HA 0.375 4.694 4.320 -0.000 0.000 0.251 71 K C -1.160 175.572 176.600 0.219 0.000 0.939 71 K CA -0.521 55.835 56.287 0.114 0.000 0.793 71 K CB 2.681 35.182 32.500 0.002 0.000 1.241 71 K HN 0.352 nan 8.250 nan 0.000 0.431 72 I N 4.305 125.112 120.570 0.394 0.000 2.355 72 I HA 0.329 4.499 4.170 -0.000 0.000 0.288 72 I C -0.395 175.923 176.117 0.335 0.000 0.999 72 I CA -0.957 60.615 61.300 0.453 0.000 1.163 72 I CB 0.915 39.261 38.000 0.578 0.000 1.316 72 I HN 0.320 nan 8.210 nan 0.000 0.454 73 I N 6.649 127.332 120.570 0.188 0.000 2.359 73 I HA 0.407 4.576 4.170 -0.000 0.000 0.294 73 I C -0.616 175.624 176.117 0.205 0.000 0.987 73 I CA -0.525 60.796 61.300 0.035 0.000 1.225 73 I CB 1.215 39.143 38.000 -0.121 0.000 1.366 73 I HN 0.391 nan 8.210 nan 0.000 0.466 74 F N 6.676 126.589 119.950 -0.062 0.000 2.569 74 F HA 0.578 5.105 4.527 -0.001 0.000 0.312 74 F C -1.045 174.712 175.800 -0.072 0.000 1.109 74 F CA -0.929 57.100 58.000 0.048 0.000 0.919 74 F CB 1.821 40.976 39.000 0.259 0.000 1.211 74 F HN 0.032 nan 8.300 nan 0.000 0.446 75 V N 8.343 127.865 119.914 -0.653 0.000 2.266 75 V HA 0.276 4.396 4.120 -0.000 0.000 0.266 75 V C -1.832 173.828 176.094 -0.723 0.000 1.036 75 V CA -1.033 60.911 62.300 -0.594 0.000 0.828 75 V CB 0.810 32.415 31.823 -0.363 0.000 1.081 75 V HN 0.679 nan 8.190 nan 0.000 0.449 76 P HA -0.058 nan 4.420 nan 0.000 0.223 76 P C 0.361 177.588 177.300 -0.122 0.000 1.151 76 P CA 0.942 63.826 63.100 -0.361 0.000 0.787 76 P CB 0.758 32.352 31.700 -0.176 0.000 0.788 77 K N -0.535 119.777 120.400 -0.146 0.000 2.501 77 K HA 0.491 4.811 4.320 -0.000 0.000 0.252 77 K C -0.016 176.534 176.600 -0.083 0.000 0.934 77 K CA -0.101 56.147 56.287 -0.065 0.000 0.797 77 K CB 1.783 34.284 32.500 0.002 0.000 1.270 77 K HN 0.115 nan 8.250 nan 0.000 0.431 78 G N 2.649 111.406 108.800 -0.072 0.000 2.568 78 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.222 78 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.222 78 G C -1.290 173.542 174.900 -0.113 0.000 1.321 78 G CA -0.718 44.341 45.100 -0.069 0.000 0.893 78 G HN 0.609 nan 8.290 nan 0.000 0.569 79 R N -0.362 120.080 120.500 -0.097 0.000 2.515 79 R HA 0.576 4.916 4.340 -0.000 0.000 0.278 79 R C -0.216 176.042 176.300 -0.070 0.000 1.107 79 R CA -0.332 55.715 56.100 -0.088 0.000 0.945 79 R CB 1.557 31.824 30.300 -0.054 0.000 1.219 79 R HN 1.040 nan 8.270 nan 0.000 0.434 80 I N -0.453 120.071 120.570 -0.077 0.000 2.785 80 I HA 0.560 4.730 4.170 -0.000 0.000 0.302 80 I C -1.214 174.945 176.117 0.069 0.000 1.069 80 I CA -1.363 59.925 61.300 -0.021 0.000 1.045 80 I CB 2.000 39.879 38.000 -0.203 0.000 1.236 80 I HN 0.402 nan 8.210 nan 0.000 0.429 81 L N 3.771 125.103 121.223 0.183 0.000 2.259 81 L HA 0.505 4.845 4.340 -0.000 0.000 0.288 81 L C -0.848 176.237 176.870 0.358 0.000 1.051 81 L CA 0.466 55.454 54.840 0.247 0.000 0.824 81 L CB 0.454 42.696 42.059 0.305 0.000 1.206 81 L HN 0.689 nan 8.230 nan 0.000 0.429 82 D N 3.201 123.766 120.400 0.275 0.000 2.177 82 D HA 0.597 5.237 4.640 -0.000 0.000 0.247 82 D C -1.129 175.356 176.300 0.308 0.000 1.063 82 D CA -0.032 54.169 54.000 0.335 0.000 0.867 82 D CB 1.529 42.475 40.800 0.244 0.000 1.168 82 D HN 0.323 nan 8.370 nan 0.000 0.445 83 V N 1.799 121.927 119.914 0.357 0.000 2.789 83 V HA 0.828 4.948 4.120 -0.000 0.000 0.311 83 V C -0.478 175.787 176.094 0.283 0.000 1.073 83 V CA -0.974 61.478 62.300 0.253 0.000 0.921 83 V CB 1.674 33.579 31.823 0.136 0.000 1.009 83 V HN 0.727 nan 8.190 nan 0.000 0.426 84 A N 3.527 126.481 122.820 0.224 0.000 2.356 84 A HA 0.892 5.211 4.320 -0.000 0.000 0.310 84 A C -1.142 176.650 177.584 0.347 0.000 1.075 84 A CA -0.563 51.609 52.037 0.225 0.000 0.746 84 A CB 1.763 20.744 19.000 -0.033 0.000 1.221 84 A HN 0.722 nan 8.150 nan 0.000 0.443 85 V N 2.605 122.732 119.914 0.354 0.000 2.409 85 V HA 0.254 4.373 4.120 -0.000 0.000 0.291 85 V C -0.431 175.655 176.094 -0.014 0.000 1.020 85 V CA -0.722 61.703 62.300 0.208 0.000 0.848 85 V CB 1.695 33.518 31.823 -0.000 0.000 0.990 85 V HN 0.940 nan 8.190 nan 0.000 0.430 86 D N 3.858 124.132 120.400 -0.211 0.000 2.363 86 D HA 0.073 4.713 4.640 -0.000 0.000 0.263 86 D C 0.647 176.629 176.300 -0.530 0.000 1.258 86 D CA 0.249 53.810 54.000 -0.732 0.000 0.907 86 D CB 1.482 41.978 40.800 -0.507 0.000 1.107 86 D HN 0.501 nan 8.370 nan 0.000 0.495 87 V N 1.974 121.579 119.914 -0.516 0.000 3.006 87 V HA 0.373 4.492 4.120 -0.000 0.000 0.357 87 V C 0.390 176.543 176.094 0.099 0.000 1.377 87 V CA -0.637 61.520 62.300 -0.238 0.000 1.198 87 V CB -0.489 31.059 31.823 -0.458 0.000 1.216 87 V HN 0.242 nan 8.190 nan 0.000 0.520 88 R N 1.078 121.599 120.500 0.035 0.000 2.210 88 R HA 0.406 4.746 4.340 -0.000 0.000 0.338 88 R C 0.980 177.326 176.300 0.075 0.000 1.062 88 R CA -0.311 55.835 56.100 0.076 0.000 0.902 88 R CB 1.160 31.421 30.300 -0.065 0.000 1.050 88 R HN 0.308 nan 8.270 nan 0.000 0.461 89 K N 0.896 121.184 120.400 -0.187 0.000 2.089 89 K HA -0.195 4.124 4.320 -0.000 0.000 0.210 89 K C 1.600 177.973 176.600 -0.380 0.000 1.048 89 K CA 2.252 58.138 56.287 -0.668 0.000 0.926 89 K CB 0.035 32.241 32.500 -0.490 0.000 0.714 89 K HN 0.541 nan 8.250 nan 0.000 0.448 90 S N -0.237 115.365 115.700 -0.164 0.000 2.634 90 S HA 0.059 4.528 4.470 -0.000 0.000 0.221 90 S C 0.462 175.038 174.600 -0.041 0.000 0.952 90 S CA -0.551 57.593 58.200 -0.094 0.000 0.930 90 S CB 0.374 63.538 63.200 -0.060 0.000 0.780 90 S HN 0.088 nan 8.310 nan 0.000 0.498 91 S N 3.045 118.734 115.700 -0.018 0.000 2.565 91 S HA 0.332 4.802 4.470 -0.000 0.000 0.276 91 S C -1.377 173.244 174.600 0.034 0.000 1.326 91 S CA -1.374 56.831 58.200 0.008 0.000 1.045 91 S CB 0.828 64.023 63.200 -0.008 0.000 0.918 91 S HN 0.296 nan 8.310 nan 0.000 0.505 92 P HA 0.051 nan 4.420 nan 0.000 0.239 92 P C 0.452 177.776 177.300 0.040 0.000 1.184 92 P CA 0.648 63.765 63.100 0.029 0.000 0.760 92 P CB -0.329 31.382 31.700 0.019 0.000 0.884 93 T N -5.626 108.955 114.554 0.046 0.000 3.275 93 T HA 0.189 4.538 4.350 -0.000 0.000 0.298 93 T C -0.029 174.690 174.700 0.032 0.000 0.988 93 T CA -0.642 61.476 62.100 0.030 0.000 0.936 93 T CB -1.101 67.776 68.868 0.016 0.000 1.159 93 T HN -0.148 nan 8.240 nan 0.000 0.519 94 F N 3.113 123.017 119.950 -0.077 0.000 2.602 94 F HA 0.412 4.939 4.527 -0.000 0.000 0.385 94 F C 1.469 177.247 175.800 -0.037 0.000 1.063 94 F CA 1.413 59.357 58.000 -0.093 0.000 1.233 94 F CB -0.151 38.802 39.000 -0.079 0.000 1.067 94 F HN 0.476 nan 8.300 nan 0.000 0.564 95 G N 3.761 112.127 108.800 -0.722 0.000 2.199 95 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.254 95 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.254 95 G C 0.341 175.246 174.900 0.008 0.000 0.982 95 G CA 0.037 44.877 45.100 -0.434 0.000 0.632 95 G HN 0.602 nan 8.290 nan 0.000 0.529 96 K N 0.106 120.486 120.400 -0.032 0.000 2.126 96 K HA 0.639 4.958 4.320 -0.000 0.000 0.257 96 K C -0.055 176.611 176.600 0.109 0.000 1.007 96 K CA -0.226 56.054 56.287 -0.012 0.000 0.928 96 K CB 1.088 33.552 32.500 -0.061 0.000 1.013 96 K HN 0.709 nan 8.250 nan 0.000 0.473 97 Y N -3.336 117.003 120.300 0.065 0.000 2.571 97 Y HA 0.568 5.117 4.550 -0.001 0.000 0.341 97 Y C -0.966 174.969 175.900 0.058 0.000 1.076 97 Y CA -1.396 56.758 58.100 0.090 0.000 1.029 97 Y CB 0.840 39.349 38.460 0.083 0.000 1.308 97 Y HN 0.092 nan 8.280 nan 0.000 0.461 98 V N 2.978 123.048 119.914 0.261 0.000 2.513 98 V HA 0.492 4.612 4.120 -0.000 0.000 0.299 98 V C -0.510 175.714 176.094 0.218 0.000 1.035 98 V CA -1.057 61.334 62.300 0.152 0.000 0.889 98 V CB 1.618 33.466 31.823 0.041 0.000 0.988 98 V HN 0.767 nan 8.190 nan 0.000 0.440 99 K N 2.919 123.429 120.400 0.184 0.000 2.259 99 K HA 0.894 5.213 4.320 -0.000 0.000 0.252 99 K C -0.776 175.893 176.600 0.115 0.000 0.936 99 K CA -0.589 55.791 56.287 0.154 0.000 0.810 99 K CB 2.383 34.969 32.500 0.143 0.000 1.143 99 K HN 0.820 nan 8.250 nan 0.000 0.427 100 A N 2.102 124.996 122.820 0.123 0.000 2.513 100 A HA 0.228 4.548 4.320 -0.000 0.000 0.296 100 A C -1.362 176.294 177.584 0.120 0.000 1.052 100 A CA -0.680 51.425 52.037 0.113 0.000 0.714 100 A CB 1.277 20.342 19.000 0.107 0.000 1.279 100 A HN 0.791 nan 8.150 nan 0.000 0.397 101 E N 2.318 122.581 120.200 0.105 0.000 2.180 101 E HA 0.479 4.829 4.350 -0.000 0.000 0.283 101 E C -1.111 175.532 176.600 0.071 0.000 1.061 101 E CA -0.128 56.319 56.400 0.078 0.000 0.861 101 E CB 0.372 30.104 29.700 0.053 0.000 1.056 101 E HN 0.569 nan 8.360 nan 0.000 0.407 102 L N 5.025 126.268 121.223 0.033 0.000 2.329 102 L HA 0.518 4.858 4.340 -0.000 0.000 0.279 102 L C -0.330 176.481 176.870 -0.098 0.000 1.014 102 L CA -0.905 53.936 54.840 0.002 0.000 0.814 102 L CB 1.327 43.396 42.059 0.016 0.000 1.257 102 L HN 0.621 nan 8.230 nan 0.000 0.424 103 N N -0.466 118.137 118.700 -0.162 0.000 3.020 103 N HA 0.123 4.862 4.740 -0.000 0.000 0.248 103 N C -0.141 175.152 175.510 -0.361 0.000 1.480 103 N CA -0.923 51.992 53.050 -0.226 0.000 0.874 103 N CB 0.666 39.046 38.487 -0.178 0.000 1.433 103 N HN 0.587 nan 8.380 nan 0.000 0.530 104 E N -1.136 118.841 120.200 -0.373 0.000 2.347 104 E HA -0.165 4.184 4.350 -0.000 0.000 0.196 104 E C 0.881 177.063 176.600 -0.696 0.000 1.008 104 E CA 0.768 56.831 56.400 -0.563 0.000 0.852 104 E CB 0.045 29.593 29.700 -0.253 0.000 0.783 104 E HN 0.760 nan 8.360 nan 0.000 0.505 105 E N 2.029 121.971 120.200 -0.430 0.000 2.072 105 E HA -0.197 4.153 4.350 -0.000 0.000 0.190 105 E C 1.676 178.038 176.600 -0.398 0.000 0.982 105 E CA 1.587 57.782 56.400 -0.341 0.000 0.803 105 E CB -0.008 29.556 29.700 -0.227 0.000 0.755 105 E HN 0.407 nan 8.360 nan 0.000 0.453 106 N N -0.625 117.786 118.700 -0.482 0.000 2.409 106 N HA -0.138 4.602 4.740 -0.000 0.000 0.174 106 N C 0.124 175.390 175.510 -0.407 0.000 1.037 106 N CA 0.997 53.650 53.050 -0.662 0.000 0.898 106 N CB -0.334 37.429 38.487 -1.207 0.000 1.010 106 N HN 0.198 nan 8.380 nan 0.000 0.445 107 H N -1.086 117.889 119.070 -0.159 0.000 2.822 107 H HA -0.182 4.374 4.556 -0.001 0.000 0.295 107 H C -0.728 174.815 175.328 0.358 0.000 1.151 107 H CA 0.947 57.092 56.048 0.161 0.000 1.151 107 H CB -2.132 27.772 29.762 0.236 0.000 1.343 107 H HN 0.294 nan 8.280 nan 0.000 0.382 108 Y N 0.136 120.568 120.300 0.220 0.000 2.357 108 Y HA 0.368 4.918 4.550 -0.000 0.000 0.340 108 Y C 1.255 177.313 175.900 0.263 0.000 1.260 108 Y CA -0.171 58.045 58.100 0.194 0.000 1.425 108 Y CB 0.530 39.047 38.460 0.095 0.000 1.326 108 Y HN 0.059 nan 8.280 nan 0.000 0.580 109 M N 2.376 122.215 119.600 0.398 0.000 2.591 109 M HA 0.466 4.946 4.480 -0.000 0.000 0.306 109 M C -1.400 175.035 176.300 0.225 0.000 1.190 109 M CA -0.540 54.966 55.300 0.343 0.000 0.889 109 M CB 2.567 35.387 32.600 0.366 0.000 1.728 109 M HN 0.350 nan 8.290 nan 0.000 0.458 110 L N 2.242 123.586 121.223 0.202 0.000 2.325 110 L HA 0.460 4.799 4.340 -0.000 0.000 0.281 110 L C -1.432 175.554 176.870 0.193 0.000 1.004 110 L CA -0.352 54.573 54.840 0.140 0.000 0.823 110 L CB 1.428 43.528 42.059 0.068 0.000 1.236 110 L HN 0.801 nan 8.230 nan 0.000 0.415 111 W N 7.795 129.107 121.300 0.020 0.000 2.331 111 W HA 0.476 5.136 4.660 -0.001 0.000 0.306 111 W C -1.651 174.827 176.519 -0.070 0.000 1.162 111 W CA -0.628 56.727 57.345 0.017 0.000 1.232 111 W CB 1.138 30.616 29.460 0.031 0.000 1.235 111 W HN 0.365 nan 8.180 nan 0.000 0.479 112 I N 9.828 129.890 120.570 -0.848 0.000 2.437 112 I HA 0.207 4.376 4.170 -0.000 0.000 0.279 112 I C -1.841 173.482 176.117 -1.324 0.000 1.028 112 I CA -2.278 58.444 61.300 -0.964 0.000 1.142 112 I CB 1.588 39.280 38.000 -0.513 0.000 1.266 112 I HN 0.125 nan 8.210 nan 0.000 0.461 113 P HA 0.238 nan 4.420 nan 0.000 0.272 113 P C -2.599 174.489 177.300 -0.354 0.000 1.240 113 P CA -1.522 61.093 63.100 -0.808 0.000 0.791 113 P CB -0.393 31.163 31.700 -0.239 0.000 0.978 114 P HA 0.082 nan 4.420 nan 0.000 0.268 114 P C 0.962 178.037 177.300 -0.376 0.000 1.208 114 P CA 1.200 64.140 63.100 -0.267 0.000 0.777 114 P CB -0.177 31.393 31.700 -0.216 0.000 0.875 115 G N -0.456 107.737 108.800 -1.011 0.000 2.176 115 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.232 115 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.232 115 G C -0.274 174.013 174.900 -1.022 0.000 0.986 115 G CA -0.562 43.669 45.100 -1.448 0.000 0.643 115 G HN 0.372 nan 8.290 nan 0.000 0.522 116 F N 1.050 120.655 119.950 -0.575 0.000 2.538 116 F HA 0.787 5.314 4.527 -0.000 0.000 0.325 116 F C 0.535 176.212 175.800 -0.205 0.000 1.066 116 F CA -0.475 57.325 58.000 -0.335 0.000 0.946 116 F CB 2.132 41.005 39.000 -0.213 0.000 1.199 116 F HN 0.278 nan 8.300 nan 0.000 0.473 117 A N 2.010 124.853 122.820 0.038 0.000 2.274 117 A HA 0.369 4.688 4.320 -0.000 0.000 0.309 117 A C -0.978 176.775 177.584 0.281 0.000 1.226 117 A CA -0.363 51.806 52.037 0.221 0.000 0.853 117 A CB 0.131 19.228 19.000 0.162 0.000 1.146 117 A HN 0.869 nan 8.150 nan 0.000 0.518 118 H N 1.854 121.058 119.070 0.223 0.000 2.457 118 H HA 0.658 5.214 4.556 -0.001 0.000 0.335 118 H C -0.089 175.342 175.328 0.172 0.000 1.115 118 H CA 0.132 56.303 56.048 0.204 0.000 1.219 118 H CB 1.614 31.510 29.762 0.224 0.000 1.471 118 H HN 0.823 nan 8.280 nan 0.000 0.491 119 G N 3.304 111.897 108.800 -0.345 0.000 2.682 119 G HA2 0.499 4.459 3.960 -0.000 0.000 0.290 119 G HA3 0.499 4.459 3.960 -0.000 0.000 0.290 119 G C -1.920 172.936 174.900 -0.073 0.000 1.425 119 G CA -0.759 44.109 45.100 -0.388 0.000 0.807 119 G HN 0.613 nan 8.290 nan 0.000 0.482 120 F N -1.943 117.871 119.950 -0.226 0.000 2.693 120 F HA 0.788 5.315 4.527 -0.000 0.000 0.309 120 F C -0.992 174.513 175.800 -0.492 0.000 1.129 120 F CA -1.301 56.625 58.000 -0.123 0.000 0.948 120 F CB 1.989 40.972 39.000 -0.029 0.000 1.315 120 F HN 0.616 nan 8.300 nan 0.000 0.447 121 Q N 2.064 121.746 119.800 -0.196 0.000 2.293 121 Q HA 0.751 5.091 4.340 -0.000 0.000 0.261 121 Q C -0.858 175.215 176.000 0.123 0.000 0.960 121 Q CA -1.078 54.571 55.803 -0.257 0.000 0.882 121 Q CB 2.006 30.558 28.738 -0.309 0.000 1.275 121 Q HN 1.100 nan 8.270 nan 0.000 0.445 122 A N 4.987 127.861 122.820 0.090 0.000 2.451 122 A HA 0.182 4.502 4.320 -0.000 0.000 0.266 122 A C 0.487 178.074 177.584 0.005 0.000 1.119 122 A CA -0.112 51.967 52.037 0.069 0.000 0.786 122 A CB 0.039 19.045 19.000 0.010 0.000 1.061 122 A HN 1.013 nan 8.150 nan 0.000 0.503 123 L N 1.156 122.387 121.223 0.013 0.000 2.307 123 L HA 0.123 4.463 4.340 -0.000 0.000 0.211 123 L C 0.966 177.831 176.870 -0.009 0.000 1.099 123 L CA 0.880 55.726 54.840 0.010 0.000 0.816 123 L CB -0.157 41.914 42.059 0.021 0.000 0.952 123 L HN 0.741 nan 8.230 nan 0.000 0.455 124 E N -1.166 119.022 120.200 -0.021 0.000 2.445 124 E HA 0.207 4.556 4.350 -0.000 0.000 0.273 124 E C -1.214 175.364 176.600 -0.037 0.000 0.961 124 E CA -1.025 55.363 56.400 -0.020 0.000 0.807 124 E CB 1.474 31.165 29.700 -0.015 0.000 1.362 124 E HN -0.132 nan 8.360 nan 0.000 0.453 125 D N 1.035 121.426 120.400 -0.016 0.000 2.472 125 D HA 0.133 4.773 4.640 -0.000 0.000 0.248 125 D C -1.008 175.311 176.300 0.031 0.000 1.174 125 D CA 0.899 54.889 54.000 -0.016 0.000 0.883 125 D CB 0.477 41.377 40.800 0.168 0.000 1.149 125 D HN 0.119 nan 8.370 nan 0.000 0.488 126 S N 1.543 117.208 115.700 -0.059 0.000 2.541 126 S HA 0.542 5.012 4.470 -0.000 0.000 0.280 126 S C -0.125 174.507 174.600 0.054 0.000 1.112 126 S CA -0.737 57.450 58.200 -0.021 0.000 0.925 126 S CB 1.261 64.393 63.200 -0.114 0.000 1.067 126 S HN 0.254 nan 8.310 nan 0.000 0.479 127 I N 2.555 123.157 120.570 0.053 0.000 2.321 127 I HA 0.415 4.585 4.170 -0.000 0.000 0.291 127 I C -0.780 175.248 176.117 -0.148 0.000 0.998 127 I CA -0.619 60.704 61.300 0.039 0.000 1.227 127 I CB 1.271 39.301 38.000 0.051 0.000 1.368 127 I HN 0.234 nan 8.210 nan 0.000 0.466 128 V N 7.150 126.955 119.914 -0.182 0.000 2.459 128 V HA 0.453 4.573 4.120 -0.000 0.000 0.295 128 V C 0.113 176.019 176.094 -0.314 0.000 1.029 128 V CA -0.642 61.418 62.300 -0.399 0.000 0.874 128 V CB 2.047 33.446 31.823 -0.706 0.000 0.985 128 V HN 0.424 nan 8.190 nan 0.000 0.438 129 I N 4.592 124.957 120.570 -0.342 0.000 2.377 129 I HA 0.429 4.599 4.170 -0.000 0.000 0.293 129 I C -1.098 174.763 176.117 -0.426 0.000 0.987 129 I CA -0.538 60.594 61.300 -0.279 0.000 1.185 129 I CB 1.558 39.418 38.000 -0.234 0.000 1.341 129 I HN 0.546 nan 8.210 nan 0.000 0.455 130 Y N 5.343 125.469 120.300 -0.290 0.000 2.356 130 Y HA 0.441 4.991 4.550 -0.001 0.000 0.334 130 Y C -0.366 175.362 175.900 -0.286 0.000 0.958 130 Y CA -1.094 56.893 58.100 -0.190 0.000 1.196 130 Y CB 0.732 39.181 38.460 -0.019 0.000 1.137 130 Y HN 0.246 nan 8.280 nan 0.000 0.485 131 F N 4.235 124.292 119.950 0.177 0.000 2.404 131 F HA 0.469 4.996 4.527 -0.001 0.000 0.358 131 F C 0.081 175.952 175.800 0.118 0.000 1.120 131 F CA -0.738 57.302 58.000 0.067 0.000 1.144 131 F CB 0.432 39.374 39.000 -0.097 0.000 1.133 131 F HN 0.285 nan 8.300 nan 0.000 0.495 132 I N 3.127 123.850 120.570 0.256 0.000 2.354 132 I HA 0.365 4.535 4.170 -0.000 0.000 0.292 132 I C 0.273 176.532 176.117 0.238 0.000 0.989 132 I CA -0.398 61.044 61.300 0.236 0.000 1.188 132 I CB 1.755 39.861 38.000 0.176 0.000 1.342 132 I HN 0.657 nan 8.210 nan 0.000 0.457 133 T N 0.287 115.040 114.554 0.331 0.000 2.949 133 T HA 0.596 4.946 4.350 -0.000 0.000 0.287 133 T C 0.358 175.328 174.700 0.450 0.000 1.034 133 T CA -0.085 62.234 62.100 0.366 0.000 1.018 133 T CB 1.759 70.936 68.868 0.515 0.000 1.135 133 T HN 0.851 nan 8.240 nan 0.000 0.532 134 H N -0.367 118.802 119.070 0.164 0.000 4.773 134 H HA -0.142 4.414 4.556 -0.001 0.000 0.067 134 H C -0.072 175.317 175.328 0.102 0.000 0.606 134 H CA 2.014 58.147 56.048 0.141 0.000 0.950 134 H CB -1.404 28.460 29.762 0.171 0.000 0.425 134 H HN 0.734 nan 8.280 nan 0.000 0.800 135 N N 1.183 120.027 118.700 0.241 0.000 2.308 135 N HA 0.238 4.978 4.740 -0.000 0.000 0.283 135 N C -0.882 174.704 175.510 0.128 0.000 1.105 135 N CA -0.552 52.581 53.050 0.139 0.000 0.840 135 N CB 2.466 41.012 38.487 0.098 0.000 1.633 135 N HN 0.334 nan 8.380 nan 0.000 0.476 136 E N 0.120 120.379 120.200 0.098 0.000 2.416 136 E HA 0.001 4.351 4.350 -0.000 0.000 0.254 136 E C -0.330 176.357 176.600 0.145 0.000 1.241 136 E CA -0.248 56.225 56.400 0.121 0.000 0.969 136 E CB 0.523 30.287 29.700 0.106 0.000 0.999 136 E HN 0.377 nan 8.360 nan 0.000 0.481 137 Y N 1.264 121.578 120.300 0.024 0.000 2.916 137 Y HA -0.115 4.434 4.550 -0.000 0.000 0.344 137 Y C -0.265 175.647 175.900 0.021 0.000 1.282 137 Y CA 0.452 58.559 58.100 0.011 0.000 1.604 137 Y CB 0.141 38.599 38.460 -0.005 0.000 1.207 137 Y HN 0.186 nan 8.280 nan 0.000 0.561 138 S N 8.248 123.797 115.700 -0.252 0.000 2.461 138 S HA 0.365 4.834 4.470 -0.000 0.000 0.216 138 S C -1.905 172.558 174.600 -0.228 0.000 1.201 138 S CA -1.171 56.876 58.200 -0.254 0.000 1.171 138 S CB 0.858 64.022 63.200 -0.060 0.000 1.169 138 S HN 0.510 nan 8.310 nan 0.000 0.456 139 P HA -0.074 nan 4.420 nan 0.000 0.216 139 P C -1.675 175.545 177.300 -0.133 0.000 1.154 139 P CA 1.339 64.281 63.100 -0.263 0.000 0.865 139 P CB -0.678 30.853 31.700 -0.282 0.000 0.789 140 P HA -0.144 nan 4.420 nan 0.000 0.219 140 P C 0.754 177.859 177.300 -0.324 0.000 1.146 140 P CA 1.531 64.499 63.100 -0.221 0.000 0.808 140 P CB -0.481 31.051 31.700 -0.280 0.000 0.779 141 H N -2.153 116.860 119.070 -0.095 0.000 2.586 141 H HA 0.210 4.766 4.556 -0.000 0.000 0.273 141 H C 0.350 175.630 175.328 -0.081 0.000 0.997 141 H CA -0.233 55.771 56.048 -0.075 0.000 1.177 141 H CB -0.263 29.470 29.762 -0.049 0.000 1.471 141 H HN 0.192 nan 8.280 nan 0.000 0.538 142 E N 1.980 122.174 120.200 -0.010 0.000 2.384 142 E HA 0.178 4.527 4.350 -0.000 0.000 0.266 142 E C 0.034 176.541 176.600 -0.155 0.000 1.012 142 E CA 0.041 56.400 56.400 -0.068 0.000 0.901 142 E CB 0.675 30.337 29.700 -0.063 0.000 0.967 142 E HN 0.153 nan 8.360 nan 0.000 0.435 143 R N 1.007 121.317 120.500 -0.317 0.000 2.774 143 R HA 0.543 4.883 4.340 -0.000 0.000 0.272 143 R C -0.942 174.998 176.300 -0.600 0.000 1.000 143 R CA -0.682 55.140 56.100 -0.463 0.000 0.906 143 R CB 1.221 31.177 30.300 -0.573 0.000 1.227 143 R HN 0.820 nan 8.270 nan 0.000 0.468 144 c N -0.658 117.780 118.600 -0.269 0.000 3.173 144 c HA 0.839 5.409 4.570 -0.000 0.000 0.310 144 c C -0.167 174.030 174.090 0.180 0.000 1.306 144 c CA -1.114 55.225 56.329 0.017 0.000 1.426 144 c CB 0.917 43.532 42.510 0.175 0.000 1.800 144 c HN 0.876 nan 8.230 nan 0.000 0.470 145 I N -0.398 120.319 120.570 0.244 0.000 2.740 145 I HA 0.706 4.876 4.170 -0.000 0.000 0.303 145 I C 0.134 176.310 176.117 0.099 0.000 1.044 145 I CA -0.270 61.111 61.300 0.135 0.000 1.064 145 I CB 1.867 39.892 38.000 0.042 0.000 1.249 145 I HN 0.824 nan 8.210 nan 0.000 0.433 146 S N 2.768 118.515 115.700 0.079 0.000 2.549 146 S HA 0.026 4.496 4.470 -0.000 0.000 0.286 146 S C 0.950 175.610 174.600 0.100 0.000 1.314 146 S CA 0.111 58.374 58.200 0.104 0.000 1.062 146 S CB 0.162 63.382 63.200 0.034 0.000 0.865 146 S HN 0.750 nan 8.310 nan 0.000 0.498 147 Y N 3.910 124.285 120.300 0.126 0.000 2.241 147 Y HA -0.129 4.421 4.550 -0.000 0.000 0.286 147 Y C 2.153 178.270 175.900 0.361 0.000 1.166 147 Y CA 1.618 59.883 58.100 0.274 0.000 1.203 147 Y CB -1.417 37.126 38.460 0.138 0.000 0.977 147 Y HN 0.687 nan 8.280 nan 0.000 0.529 148 S N -1.247 113.766 115.700 -1.144 0.000 2.537 148 S HA -0.257 4.212 4.470 -0.000 0.000 0.240 148 S C 1.700 176.107 174.600 -0.322 0.000 0.981 148 S CA 0.707 58.394 58.200 -0.854 0.000 0.948 148 S CB -1.312 61.449 63.200 -0.731 0.000 0.759 148 S HN 0.647 nan 8.310 nan 0.000 0.531 149 Y N 1.819 121.934 120.300 -0.309 0.000 2.403 149 Y HA 0.201 4.750 4.550 -0.001 0.000 0.291 149 Y C 0.574 176.251 175.900 -0.371 0.000 1.143 149 Y CA 0.430 58.376 58.100 -0.258 0.000 1.257 149 Y CB 0.080 38.423 38.460 -0.195 0.000 0.984 149 Y HN 0.228 nan 8.280 nan 0.000 0.550 150 I N 0.527 120.823 120.570 -0.457 0.000 2.603 150 I HA 0.140 4.309 4.170 -0.000 0.000 0.300 150 I C -0.790 174.842 176.117 -0.810 0.000 1.017 150 I CA -0.879 59.913 61.300 -0.845 0.000 1.098 150 I CB 1.428 38.650 38.000 -1.296 0.000 1.279 150 I HN -0.110 nan 8.210 nan 0.000 0.437 151 D N 5.188 125.178 120.400 -0.683 0.000 2.380 151 D HA 0.253 4.893 4.640 -0.000 0.000 0.230 151 D C -0.981 175.089 176.300 -0.384 0.000 1.154 151 D CA -0.064 53.699 54.000 -0.395 0.000 0.859 151 D CB 0.304 40.960 40.800 -0.239 0.000 1.045 151 D HN 0.186 nan 8.370 nan 0.000 0.495 152 W N 4.306 125.591 121.300 -0.025 0.000 2.376 152 W HA 0.327 4.986 4.660 -0.000 0.000 0.322 152 W C -0.926 175.594 176.519 0.002 0.000 1.160 152 W CA -1.520 55.824 57.345 -0.002 0.000 1.218 152 W CB 0.936 30.412 29.460 0.028 0.000 1.205 152 W HN 0.352 nan 8.180 nan 0.000 0.559 153 P HA 0.008 nan 4.420 nan 0.000 0.224 153 P C 0.099 177.466 177.300 0.111 0.000 1.157 153 P CA 1.113 64.294 63.100 0.136 0.000 0.799 153 P CB 0.688 32.455 31.700 0.111 0.000 0.809 154 I N 0.517 121.159 120.570 0.119 0.000 2.365 154 I HA 0.173 4.342 4.170 -0.000 0.000 0.291 154 I C 1.814 177.966 176.117 0.058 0.000 1.004 154 I CA -0.446 60.890 61.300 0.061 0.000 1.311 154 I CB 1.661 39.675 38.000 0.023 0.000 1.401 154 I HN -0.213 nan 8.210 nan 0.000 0.491 155 K N 3.726 124.150 120.400 0.039 0.000 2.116 155 K HA -0.025 4.294 4.320 -0.000 0.000 0.203 155 K C 0.247 176.853 176.600 0.011 0.000 1.052 155 K CA 0.965 57.274 56.287 0.037 0.000 0.952 155 K CB 0.309 32.826 32.500 0.028 0.000 0.729 155 K HN 0.495 nan 8.250 nan 0.000 0.446 156 E N 1.515 121.710 120.200 -0.009 0.000 1.972 156 E HA 0.062 4.412 4.350 -0.000 0.000 0.292 156 E C -1.096 175.465 176.600 -0.066 0.000 1.193 156 E CA -0.089 56.292 56.400 -0.032 0.000 1.228 156 E CB 0.691 30.373 29.700 -0.030 0.000 1.167 156 E HN -0.039 nan 8.360 nan 0.000 0.479 157 V N 2.995 122.860 119.914 -0.081 0.000 2.572 157 V HA 0.098 4.218 4.120 -0.000 0.000 0.291 157 V C 0.452 176.436 176.094 -0.184 0.000 1.039 157 V CA -0.018 62.187 62.300 -0.158 0.000 1.055 157 V CB 0.335 32.050 31.823 -0.179 0.000 0.969 157 V HN 0.493 nan 8.190 nan 0.000 0.482 158 I N 6.703 127.141 120.570 -0.220 0.000 2.362 158 I HA 0.604 4.774 4.170 -0.000 0.000 0.289 158 I C -0.343 175.616 176.117 -0.265 0.000 0.994 158 I CA -0.132 61.045 61.300 -0.204 0.000 1.158 158 I CB 1.477 39.380 38.000 -0.162 0.000 1.315 158 I HN 0.516 nan 8.210 nan 0.000 0.451 159 I N 4.726 125.148 120.570 -0.247 0.000 2.841 159 I HA 0.365 4.535 4.170 -0.000 0.000 0.298 159 I C -0.209 175.793 176.117 -0.193 0.000 1.304 159 I CA -0.242 60.887 61.300 -0.286 0.000 1.019 159 I CB 2.323 40.059 38.000 -0.441 0.000 1.282 159 I HN 0.664 nan 8.210 nan 0.000 0.432 160 S N 3.408 119.012 115.700 -0.159 0.000 2.617 160 S HA 0.270 4.740 4.470 -0.000 0.000 0.269 160 S C 0.480 175.034 174.600 -0.076 0.000 1.292 160 S CA -0.372 57.770 58.200 -0.098 0.000 1.010 160 S CB 1.442 64.600 63.200 -0.070 0.000 0.944 160 S HN 0.668 nan 8.310 nan 0.000 0.536 161 D N 1.467 121.836 120.400 -0.052 0.000 2.116 161 D HA -0.117 4.522 4.640 -0.000 0.000 0.193 161 D C 1.739 178.030 176.300 -0.016 0.000 0.998 161 D CA 1.654 55.635 54.000 -0.032 0.000 0.836 161 D CB -0.251 40.535 40.800 -0.024 0.000 0.951 161 D HN 0.673 nan 8.370 nan 0.000 0.449 162 K N 0.077 120.470 120.400 -0.013 0.000 2.074 162 K HA -0.148 4.172 4.320 -0.000 0.000 0.209 162 K C 1.510 178.129 176.600 0.032 0.000 1.048 162 K CA 1.379 57.669 56.287 0.005 0.000 0.926 162 K CB 0.032 32.530 32.500 -0.004 0.000 0.713 162 K HN 0.080 nan 8.250 nan 0.000 0.444 163 D N 0.394 120.809 120.400 0.025 0.000 2.234 163 D HA -0.059 4.581 4.640 -0.000 0.000 0.205 163 D C 1.702 178.031 176.300 0.047 0.000 0.962 163 D CA 0.703 54.729 54.000 0.043 0.000 0.855 163 D CB 0.063 40.847 40.800 -0.026 0.000 0.951 163 D HN 0.127 nan 8.370 nan 0.000 0.500 164 L N 0.358 121.586 121.223 0.009 0.000 2.217 164 L HA -0.082 4.258 4.340 -0.000 0.000 0.211 164 L C 1.972 178.891 176.870 0.082 0.000 1.107 164 L CA 0.798 55.665 54.840 0.045 0.000 0.783 164 L CB 0.005 42.062 42.059 -0.004 0.000 0.919 164 L HN -0.080 nan 8.230 nan 0.000 0.442 165 Q N -0.912 118.922 119.800 0.058 0.000 2.360 165 Q HA 0.096 4.436 4.340 -0.000 0.000 0.202 165 Q C 0.481 176.519 176.000 0.063 0.000 0.915 165 Q CA -0.004 55.831 55.803 0.054 0.000 0.943 165 Q CB 0.020 28.777 28.738 0.031 0.000 1.064 165 Q HN 0.431 nan 8.270 nan 0.000 0.511 166 c N 4.444 123.094 118.600 0.084 0.000 2.538 166 c HA 0.052 4.622 4.570 -0.000 0.000 0.408 166 c C -1.540 172.601 174.090 0.084 0.000 1.421 166 c CA -0.948 55.435 56.329 0.090 0.000 1.642 166 c CB -0.474 42.108 42.510 0.120 0.000 2.553 166 c HN 0.294 nan 8.230 nan 0.000 0.604 167 P HA 0.148 nan 4.420 nan 0.000 0.272 167 P C -0.098 177.239 177.300 0.061 0.000 1.223 167 P CA 0.098 63.236 63.100 0.063 0.000 0.784 167 P CB 0.483 32.221 31.700 0.062 0.000 0.923 168 S N 1.772 117.503 115.700 0.051 0.000 2.576 168 S HA -0.043 4.427 4.470 -0.000 0.000 0.272 168 S C 1.409 176.027 174.600 0.030 0.000 1.352 168 S CA -0.537 57.690 58.200 0.045 0.000 1.021 168 S CB -0.148 63.084 63.200 0.053 0.000 0.887 168 S HN 0.405 nan 8.310 nan 0.000 0.542 169 L N 1.027 122.234 121.223 -0.027 0.000 2.021 169 L HA -0.124 4.216 4.340 -0.000 0.000 0.215 169 L C 2.291 179.193 176.870 0.053 0.000 1.074 169 L CA 2.152 56.932 54.840 -0.101 0.000 0.760 169 L CB -1.211 40.633 42.059 -0.358 0.000 0.889 169 L HN 0.861 nan 8.230 nan 0.000 0.433 170 E N -0.943 119.308 120.200 0.085 0.000 2.418 170 E HA -0.106 4.244 4.350 -0.000 0.000 0.197 170 E C 1.896 178.551 176.600 0.092 0.000 1.026 170 E CA 0.550 57.022 56.400 0.119 0.000 0.862 170 E CB 0.061 29.824 29.700 0.105 0.000 0.799 170 E HN 0.382 nan 8.360 nan 0.000 0.518 171 K N -0.201 120.245 120.400 0.076 0.000 2.276 171 K HA 0.252 4.571 4.320 -0.000 0.000 0.198 171 K C 0.777 177.421 176.600 0.073 0.000 1.052 171 K CA 0.402 56.728 56.287 0.064 0.000 0.984 171 K CB 0.058 32.589 32.500 0.052 0.000 0.836 171 K HN 0.061 nan 8.250 nan 0.000 0.490 172 A N 2.617 125.494 122.820 0.094 0.000 2.507 172 A HA -0.019 4.300 4.320 -0.000 0.000 0.235 172 A C 0.037 177.701 177.584 0.132 0.000 1.070 172 A CA 0.148 52.258 52.037 0.123 0.000 0.768 172 A CB 0.126 19.227 19.000 0.170 0.000 1.011 172 A HN 0.084 nan 8.150 nan 0.000 0.502 173 E N 0.776 121.055 120.200 0.132 0.000 2.129 173 E HA 0.360 4.709 4.350 -0.000 0.000 0.283 173 E C 0.187 176.922 176.600 0.225 0.000 1.080 173 E CA -0.021 56.450 56.400 0.119 0.000 0.867 173 E CB 0.758 30.495 29.700 0.063 0.000 1.056 173 E HN 0.586 nan 8.360 nan 0.000 0.404 174 V N -0.207 119.819 119.914 0.186 0.000 3.182 174 V HA 0.566 4.685 4.120 -0.000 0.000 0.311 174 V C 0.123 176.307 176.094 0.151 0.000 1.221 174 V CA -1.085 61.361 62.300 0.244 0.000 1.060 174 V CB 0.787 32.754 31.823 0.240 0.000 1.164 174 V HN 0.301 nan 8.190 nan 0.000 0.466 175 F N 0.806 120.756 119.950 -0.000 0.000 2.435 175 F HA 0.431 4.958 4.527 -0.000 0.000 0.316 175 F C 0.767 176.537 175.800 -0.049 0.000 1.220 175 F CA 0.405 58.394 58.000 -0.018 0.000 1.241 175 F CB 0.194 39.152 39.000 -0.069 0.000 1.234 175 F HN 0.670 nan 8.300 nan 0.000 0.569 176 D N 0.000 120.487 120.400 0.146 0.000 6.856 176 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 176 D CA 0.000 54.026 54.000 0.043 0.000 0.868 176 D CB 0.000 40.814 40.800 0.023 0.000 0.688 176 D HN 0.000 nan 8.370 nan 0.000 0.683