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 2qor_1_A DATA FIRST_RESID 2 DATA SEQUENCE ARIPPLVVCG PSGVGKGTLI KKVLSEFPSR FRFSISCTTR NKREKETNGV DATA SEQUENCE DYYFVDKDDF ERKLKEGQFL EFDKYANNFY GTLKSEYDLA VGEGKICLFE DATA SEQUENCE XNINGVKQLK ESKHIQDGIY IFVKPPSIDI LLGRLKNRNT EKPEEINKRX DATA SEQUENCE QELTREXDEA DKVGFNYFIV NDDLARTYAE LREYLLGSYP QLRGG 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.612 177.584 0.047 0.000 1.274 2 A CA 0.000 52.062 52.037 0.042 0.000 0.836 2 A CB 0.000 19.025 19.000 0.042 0.000 0.831 3 R N 0.590 121.130 120.500 0.066 0.000 2.774 3 R HA 0.311 4.651 4.340 -0.000 0.000 0.269 3 R C 0.269 176.617 176.300 0.080 0.000 1.068 3 R CA -0.243 55.899 56.100 0.069 0.000 1.180 3 R CB 0.537 30.898 30.300 0.101 0.000 1.077 3 R HN 0.708 nan 8.270 nan 0.000 0.513 4 I N 3.700 124.310 120.570 0.068 0.000 2.598 4 I HA 0.044 4.214 4.170 -0.000 0.000 0.284 4 I C -1.786 174.424 176.117 0.154 0.000 1.140 4 I CA -1.862 59.495 61.300 0.094 0.000 1.420 4 I CB 0.868 38.890 38.000 0.037 0.000 1.387 4 I HN 0.354 nan 8.210 nan 0.000 0.553 5 P HA 0.217 nan 4.420 nan 0.000 0.271 5 P C -2.558 174.903 177.300 0.268 0.000 1.220 5 P CA -1.221 61.996 63.100 0.195 0.000 0.768 5 P CB -0.113 31.656 31.700 0.116 0.000 0.848 6 P HA 0.068 nan 4.420 nan 0.000 0.269 6 P C -0.438 177.000 177.300 0.230 0.000 1.215 6 P CA -0.132 63.114 63.100 0.245 0.000 0.780 6 P CB 0.290 32.216 31.700 0.377 0.000 0.898 7 L N 3.974 125.352 121.223 0.259 0.000 2.275 7 L HA 0.369 4.709 4.340 -0.000 0.000 0.288 7 L C -1.036 175.941 176.870 0.179 0.000 1.046 7 L CA -0.212 54.781 54.840 0.255 0.000 0.805 7 L CB 0.809 43.060 42.059 0.320 0.000 1.193 7 L HN 0.035 nan 8.230 nan 0.000 0.426 8 V N 6.117 126.082 119.914 0.085 0.000 2.407 8 V HA 0.498 4.618 4.120 -0.000 0.000 0.291 8 V C -0.368 175.847 176.094 0.202 0.000 1.018 8 V CA -0.711 61.666 62.300 0.129 0.000 0.842 8 V CB 1.672 33.438 31.823 -0.095 0.000 0.996 8 V HN 0.515 nan 8.190 nan 0.000 0.426 9 V N 4.146 124.181 119.914 0.201 0.000 2.417 9 V HA 0.560 4.680 4.120 -0.000 0.000 0.291 9 V C -0.153 176.021 176.094 0.133 0.000 1.024 9 V CA -0.358 62.032 62.300 0.150 0.000 0.861 9 V CB 1.646 33.523 31.823 0.091 0.000 0.985 9 V HN 1.022 nan 8.190 nan 0.000 0.436 10 C N 3.712 123.057 119.300 0.075 0.000 2.797 10 C HA 1.031 5.491 4.460 -0.000 0.000 0.306 10 C C 0.194 174.949 174.990 -0.390 0.000 1.207 10 C CA 0.494 59.529 59.018 0.028 0.000 1.507 10 C CB 0.960 28.928 27.740 0.381 0.000 2.028 10 C HN 1.324 nan 8.230 nan 0.000 0.475 11 G N 4.221 112.771 108.800 -0.416 0.000 2.325 11 G HA2 0.487 4.447 3.960 -0.000 0.000 0.297 11 G HA3 0.487 4.447 3.960 -0.000 0.000 0.297 11 G C -3.511 171.212 174.900 -0.295 0.000 1.448 11 G CA -0.544 44.089 45.100 -0.779 0.000 0.838 11 G HN 0.590 nan 8.290 nan 0.000 0.579 12 P HA 0.347 nan 4.420 nan 0.000 0.272 12 P C 0.399 177.686 177.300 -0.021 0.000 1.230 12 P CA -0.077 63.019 63.100 -0.007 0.000 0.788 12 P CB 1.268 33.000 31.700 0.053 0.000 0.949 13 S N 0.537 116.268 115.700 0.052 0.000 2.552 13 S HA 0.334 4.804 4.470 -0.000 0.000 0.289 13 S C 1.381 176.001 174.600 0.033 0.000 1.304 13 S CA 1.066 59.295 58.200 0.050 0.000 1.063 13 S CB -1.368 61.919 63.200 0.145 0.000 0.848 13 S HN 0.907 nan 8.310 nan 0.000 0.499 14 G N 2.760 111.569 108.800 0.015 0.000 2.175 14 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.244 14 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.244 14 G C 0.626 175.521 174.900 -0.008 0.000 0.982 14 G CA 0.190 45.297 45.100 0.011 0.000 0.641 14 G HN 1.063 nan 8.290 nan 0.000 0.527 15 V N 0.551 120.446 119.914 -0.031 0.000 3.406 15 V HA 0.463 4.583 4.120 -0.000 0.000 0.263 15 V C 2.065 178.132 176.094 -0.046 0.000 1.172 15 V CA 2.516 64.786 62.300 -0.050 0.000 1.140 15 V CB -0.175 31.586 31.823 -0.103 0.000 0.784 15 V HN 2.162 nan 8.190 nan 0.000 0.467 16 G N 1.010 109.787 108.800 -0.039 0.000 2.132 16 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.228 16 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.228 16 G C 0.903 175.777 174.900 -0.044 0.000 1.000 16 G CA 0.643 45.722 45.100 -0.034 0.000 0.693 16 G HN 0.629 nan 8.290 nan 0.000 0.515 17 K N -0.182 120.182 120.400 -0.060 0.000 2.211 17 K HA 0.119 4.439 4.320 -0.000 0.000 0.203 17 K C 2.406 178.971 176.600 -0.058 0.000 1.050 17 K CA 1.438 57.688 56.287 -0.061 0.000 0.945 17 K CB -0.515 31.933 32.500 -0.087 0.000 0.732 17 K HN 0.552 nan 8.250 nan 0.000 0.451 18 G N 1.387 110.150 108.800 -0.062 0.000 2.421 18 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.216 18 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.216 18 G C 1.391 176.221 174.900 -0.117 0.000 1.171 18 G CA 1.383 46.427 45.100 -0.093 0.000 0.775 18 G HN 0.368 nan 8.290 nan 0.000 0.543 19 T N 1.447 115.949 114.554 -0.086 0.000 2.746 19 T HA -0.027 4.323 4.350 -0.000 0.000 0.267 19 T C 2.437 177.074 174.700 -0.105 0.000 1.039 19 T CA 0.908 62.951 62.100 -0.095 0.000 1.142 19 T CB -0.221 68.606 68.868 -0.068 0.000 0.866 19 T HN 0.143 nan 8.240 nan 0.000 0.444 20 L N 0.275 121.461 121.223 -0.061 0.000 2.012 20 L HA -0.085 4.255 4.340 -0.000 0.000 0.210 20 L C 2.483 179.323 176.870 -0.050 0.000 1.073 20 L CA 1.319 56.150 54.840 -0.015 0.000 0.748 20 L CB -0.617 41.469 42.059 0.045 0.000 0.891 20 L HN 0.265 nan 8.230 nan 0.000 0.431 21 I N -0.252 120.265 120.570 -0.089 0.000 2.208 21 I HA -0.322 3.848 4.170 -0.000 0.000 0.245 21 I C 2.528 178.522 176.117 -0.204 0.000 1.097 21 I CA 1.447 62.661 61.300 -0.143 0.000 1.363 21 I CB -0.291 37.605 38.000 -0.173 0.000 1.051 21 I HN 0.212 nan 8.210 nan 0.000 0.413 22 K N 0.762 121.029 120.400 -0.221 0.000 2.147 22 K HA -0.184 4.136 4.320 -0.000 0.000 0.205 22 K C 2.080 178.546 176.600 -0.224 0.000 1.049 22 K CA 1.267 57.420 56.287 -0.224 0.000 0.936 22 K CB -0.093 32.286 32.500 -0.201 0.000 0.722 22 K HN 0.319 nan 8.250 nan 0.000 0.446 23 K N 0.475 120.708 120.400 -0.279 0.000 2.057 23 K HA -0.078 4.242 4.320 -0.000 0.000 0.206 23 K C 2.063 178.432 176.600 -0.385 0.000 1.050 23 K CA 1.022 57.020 56.287 -0.482 0.000 0.935 23 K CB -0.059 31.937 32.500 -0.839 0.000 0.715 23 K HN -0.073 nan 8.250 nan 0.000 0.439 24 V N 1.997 121.843 119.914 -0.113 0.000 2.343 24 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 24 V C 2.170 178.316 176.094 0.087 0.000 1.051 24 V CA 1.631 64.013 62.300 0.137 0.000 1.036 24 V CB -0.414 31.367 31.823 -0.070 0.000 0.654 24 V HN 0.278 nan 8.190 nan 0.000 0.451 25 L N -0.444 120.743 121.223 -0.060 0.000 2.217 25 L HA -0.094 4.246 4.340 -0.000 0.000 0.211 25 L C 2.531 179.391 176.870 -0.017 0.000 1.107 25 L CA 1.124 55.957 54.840 -0.012 0.000 0.783 25 L CB -0.482 41.525 42.059 -0.086 0.000 0.919 25 L HN 0.289 nan 8.230 nan 0.000 0.442 26 S N -0.491 115.153 115.700 -0.094 0.000 2.371 26 S HA -0.198 4.272 4.470 -0.000 0.000 0.224 26 S C 1.901 176.417 174.600 -0.141 0.000 1.029 26 S CA 1.243 59.370 58.200 -0.122 0.000 0.978 26 S CB -0.029 63.064 63.200 -0.178 0.000 0.833 26 S HN 0.441 nan 8.310 nan 0.000 0.466 27 E N -0.186 119.892 120.200 -0.203 0.000 2.112 27 E HA -0.011 4.339 4.350 -0.000 0.000 0.190 27 E C -0.317 175.979 176.600 -0.507 0.000 0.979 27 E CA 0.723 56.866 56.400 -0.428 0.000 0.814 27 E CB 0.137 29.443 29.700 -0.656 0.000 0.762 27 E HN 0.476 nan 8.360 nan 0.000 0.460 28 F N 0.316 120.337 119.950 0.118 0.000 2.831 28 F HA 0.307 4.834 4.527 0.000 0.000 0.355 28 F C -1.949 173.948 175.800 0.162 0.000 1.341 28 F CA -1.939 56.164 58.000 0.173 0.000 1.201 28 F CB 1.340 40.559 39.000 0.364 0.000 1.058 28 F HN 0.026 nan 8.300 nan 0.000 0.514 29 P HA -0.066 nan 4.420 nan 0.000 0.221 29 P C 1.084 178.446 177.300 0.104 0.000 1.150 29 P CA 1.067 64.241 63.100 0.124 0.000 0.800 29 P CB 0.343 32.070 31.700 0.046 0.000 0.787 30 S N -0.527 115.225 115.700 0.086 0.000 2.593 30 S HA 0.114 4.584 4.470 -0.000 0.000 0.217 30 S C 1.624 176.225 174.600 0.002 0.000 0.966 30 S CA 0.184 58.406 58.200 0.037 0.000 0.914 30 S CB -0.189 63.024 63.200 0.021 0.000 0.776 30 S HN 0.138 nan 8.310 nan 0.000 0.523 31 R N -0.086 120.425 120.500 0.018 0.000 2.221 31 R HA 0.365 4.705 4.340 -0.000 0.000 0.195 31 R C -0.318 175.745 176.300 -0.395 0.000 0.956 31 R CA 0.324 56.303 56.100 -0.202 0.000 1.064 31 R CB -0.146 29.996 30.300 -0.264 0.000 1.049 31 R HN 0.340 nan 8.270 nan 0.000 0.534 32 F N 0.522 120.439 119.950 -0.055 0.000 2.522 32 F HA 0.514 5.041 4.527 -0.000 0.000 0.324 32 F C 0.486 176.259 175.800 -0.045 0.000 1.077 32 F CA -1.010 56.943 58.000 -0.080 0.000 0.944 32 F CB 1.800 40.768 39.000 -0.053 0.000 1.175 32 F HN -0.375 nan 8.300 nan 0.000 0.468 33 R N 2.523 123.097 120.500 0.124 0.000 2.439 33 R HA 0.378 4.718 4.340 -0.000 0.000 0.310 33 R C -1.530 174.813 176.300 0.071 0.000 0.955 33 R CA -0.730 55.414 56.100 0.073 0.000 0.853 33 R CB 0.959 31.252 30.300 -0.012 0.000 1.171 33 R HN 0.607 nan 8.270 nan 0.000 0.449 34 F N 3.239 123.159 119.950 -0.050 0.000 2.495 34 F HA 0.148 4.675 4.527 -0.000 0.000 0.365 34 F C 0.222 175.966 175.800 -0.094 0.000 1.090 34 F CA 0.312 58.259 58.000 -0.089 0.000 1.235 34 F CB 1.253 40.200 39.000 -0.089 0.000 1.119 34 F HN 0.403 nan 8.300 nan 0.000 0.562 35 S N 7.243 122.470 115.700 -0.788 0.000 2.455 35 S HA 0.359 4.829 4.470 -0.000 0.000 0.278 35 S C -0.088 174.025 174.600 -0.811 0.000 1.216 35 S CA -0.684 57.166 58.200 -0.583 0.000 1.055 35 S CB -0.557 62.445 63.200 -0.330 0.000 0.939 35 S HN 0.530 nan 8.310 nan 0.000 0.494 36 I N 5.268 125.617 120.570 -0.368 0.000 2.308 36 I HA 0.127 4.297 4.170 -0.000 0.000 0.293 36 I C 0.764 176.870 176.117 -0.018 0.000 1.078 36 I CA -0.188 60.939 61.300 -0.290 0.000 1.292 36 I CB 0.738 38.523 38.000 -0.358 0.000 1.423 36 I HN 0.497 nan 8.210 nan 0.000 0.493 37 S N 4.624 120.329 115.700 0.008 0.000 2.603 37 S HA 0.226 4.696 4.470 -0.000 0.000 0.268 37 S C -0.040 174.821 174.600 0.435 0.000 1.317 37 S CA -0.675 57.700 58.200 0.292 0.000 1.012 37 S CB 0.819 64.258 63.200 0.398 0.000 0.926 37 S HN 0.607 nan 8.310 nan 0.000 0.539 38 C N 1.940 121.524 119.300 0.472 0.000 2.463 38 C HA 0.751 5.211 4.460 -0.000 0.000 0.380 38 C C 0.935 176.125 174.990 0.334 0.000 1.264 38 C CA -0.403 58.878 59.018 0.439 0.000 2.161 38 C CB 0.515 28.548 27.740 0.487 0.000 2.515 38 C HN 0.849 nan 8.230 nan 0.000 0.565 39 T N -0.034 114.558 114.554 0.062 0.000 2.900 39 T HA 0.447 4.797 4.350 -0.000 0.000 0.303 39 T C 0.740 175.358 174.700 -0.136 0.000 1.142 39 T CA -0.077 61.836 62.100 -0.312 0.000 1.007 39 T CB 1.426 69.716 68.868 -0.964 0.000 1.156 39 T HN 0.797 nan 8.240 nan 0.000 0.490 40 T N 0.536 114.944 114.554 -0.243 0.000 3.081 40 T HA 0.197 4.547 4.350 -0.000 0.000 0.250 40 T C 0.840 175.492 174.700 -0.080 0.000 1.100 40 T CA -0.271 61.785 62.100 -0.072 0.000 1.038 40 T CB -0.261 68.574 68.868 -0.054 0.000 0.962 40 T HN 0.758 nan 8.240 nan 0.000 0.516 41 R N 1.530 121.917 120.500 -0.187 0.000 2.679 41 R HA 0.290 4.630 4.340 -0.000 0.000 0.269 41 R C -0.699 175.646 176.300 0.076 0.000 1.076 41 R CA -0.542 55.519 56.100 -0.065 0.000 1.160 41 R CB -0.271 29.989 30.300 -0.067 0.000 1.054 41 R HN 0.174 nan 8.270 nan 0.000 0.507 42 N N 0.817 119.537 118.700 0.033 0.000 2.492 42 N HA -0.018 4.722 4.740 -0.000 0.000 0.260 42 N C -0.701 174.752 175.510 -0.096 0.000 1.215 42 N CA -0.173 52.864 53.050 -0.021 0.000 0.923 42 N CB 0.745 39.212 38.487 -0.033 0.000 1.092 42 N HN 0.472 nan 8.380 nan 0.000 0.448 43 K N 2.225 122.371 120.400 -0.424 0.000 2.350 43 K HA 0.108 4.428 4.320 -0.000 0.000 0.279 43 K C -0.246 176.179 176.600 -0.291 0.000 1.027 43 K CA -0.505 55.309 56.287 -0.788 0.000 0.969 43 K CB 0.562 32.198 32.500 -1.440 0.000 0.954 43 K HN 0.386 nan 8.250 nan 0.000 0.474 44 R N 2.270 122.692 120.500 -0.129 0.000 2.577 44 R HA 0.017 4.357 4.340 -0.000 0.000 0.269 44 R C 1.282 177.546 176.300 -0.059 0.000 1.084 44 R CA -0.172 55.901 56.100 -0.045 0.000 1.163 44 R CB 0.249 30.567 30.300 0.031 0.000 1.100 44 R HN 0.877 nan 8.270 nan 0.000 0.547 45 E N 0.880 121.059 120.200 -0.034 0.000 2.153 45 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 45 E C 0.172 176.760 176.600 -0.019 0.000 0.988 45 E CA 1.059 57.439 56.400 -0.034 0.000 0.811 45 E CB 0.107 29.794 29.700 -0.022 0.000 0.746 45 E HN 0.165 nan 8.360 nan 0.000 0.466 46 K N 0.992 121.392 120.400 -0.001 0.000 2.440 46 K HA 0.258 4.578 4.320 -0.000 0.000 0.206 46 K C -0.290 176.330 176.600 0.034 0.000 1.025 46 K CA 0.037 56.330 56.287 0.010 0.000 1.135 46 K CB 0.686 33.190 32.500 0.007 0.000 0.856 46 K HN 0.252 nan 8.250 nan 0.000 0.502 47 E N 0.596 120.826 120.200 0.051 0.000 2.318 47 E HA 0.228 4.578 4.350 -0.000 0.000 0.265 47 E C -0.561 176.111 176.600 0.121 0.000 1.069 47 E CA -0.099 56.379 56.400 0.130 0.000 0.893 47 E CB 1.168 31.021 29.700 0.255 0.000 1.076 47 E HN -0.170 nan 8.360 nan 0.000 0.414 48 T N 1.868 116.547 114.554 0.208 0.000 2.879 48 T HA 0.175 4.525 4.350 -0.000 0.000 0.290 48 T C -0.432 174.456 174.700 0.313 0.000 0.993 48 T CA -0.791 61.419 62.100 0.183 0.000 0.975 48 T CB 0.877 69.805 68.868 0.099 0.000 0.981 48 T HN 0.325 nan 8.240 nan 0.000 0.439 49 N N 1.763 120.667 118.700 0.339 0.000 2.447 49 N HA 0.347 5.087 4.740 -0.000 0.000 0.263 49 N C 1.296 176.919 175.510 0.188 0.000 1.226 49 N CA 1.740 55.039 53.050 0.416 0.000 0.906 49 N CB 0.109 38.830 38.487 0.390 0.000 1.060 49 N HN 0.998 nan 8.380 nan 0.000 0.468 50 G N 1.141 109.935 108.800 -0.010 0.000 2.141 50 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.242 50 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.242 50 G C 0.420 175.234 174.900 -0.145 0.000 0.982 50 G CA 0.350 45.347 45.100 -0.172 0.000 0.662 50 G HN 0.506 nan 8.290 nan 0.000 0.527 51 V N -0.755 119.106 119.914 -0.088 0.000 3.161 51 V HA 0.160 4.280 4.120 -0.000 0.000 0.221 51 V C 1.997 178.076 176.094 -0.026 0.000 1.296 51 V CA 1.429 63.710 62.300 -0.032 0.000 1.306 51 V CB -0.061 31.768 31.823 0.011 0.000 1.171 51 V HN 0.184 nan 8.190 nan 0.000 0.513 52 D N -1.251 119.140 120.400 -0.015 0.000 2.149 52 D HA 0.089 4.729 4.640 -0.000 0.000 0.206 52 D C -0.123 175.951 176.300 -0.377 0.000 0.967 52 D CA 1.409 55.361 54.000 -0.082 0.000 0.848 52 D CB 0.557 41.409 40.800 0.086 0.000 0.998 52 D HN 0.386 nan 8.370 nan 0.000 0.474 53 Y N -1.768 118.381 120.300 -0.253 0.000 2.670 53 Y HA 0.265 4.815 4.550 -0.000 0.000 0.334 53 Y C -1.080 174.446 175.900 -0.624 0.000 1.185 53 Y CA -1.220 56.563 58.100 -0.529 0.000 1.053 53 Y CB 1.232 39.088 38.460 -1.008 0.000 1.298 53 Y HN -0.263 nan 8.280 nan 0.000 0.459 54 Y N 1.561 121.842 120.300 -0.031 0.000 2.477 54 Y HA 0.340 4.890 4.550 -0.000 0.000 0.349 54 Y C -0.869 175.002 175.900 -0.049 0.000 0.977 54 Y CA -0.834 57.280 58.100 0.023 0.000 1.214 54 Y CB -0.073 38.438 38.460 0.085 0.000 1.124 54 Y HN 0.277 nan 8.280 nan 0.000 0.521 55 F N 3.930 124.049 119.950 0.281 0.000 2.438 55 F HA 0.431 4.958 4.527 -0.000 0.000 0.360 55 F C 0.417 176.319 175.800 0.169 0.000 1.118 55 F CA -0.706 57.398 58.000 0.174 0.000 1.164 55 F CB 0.368 39.438 39.000 0.117 0.000 1.131 55 F HN 0.235 nan 8.300 nan 0.000 0.527 56 V N -0.294 119.799 119.914 0.297 0.000 3.074 56 V HA 0.701 4.821 4.120 -0.000 0.000 0.314 56 V C -0.744 175.474 176.094 0.207 0.000 1.117 56 V CA -1.175 61.270 62.300 0.241 0.000 1.014 56 V CB 1.950 33.919 31.823 0.244 0.000 1.057 56 V HN 0.567 nan 8.190 nan 0.000 0.438 57 D N 0.382 120.882 120.400 0.168 0.000 2.387 57 D HA 0.242 4.882 4.640 -0.000 0.000 0.251 57 D C 0.766 177.172 176.300 0.177 0.000 1.141 57 D CA -0.496 53.589 54.000 0.142 0.000 0.987 57 D CB 1.302 42.163 40.800 0.103 0.000 1.116 57 D HN 0.711 nan 8.370 nan 0.000 0.491 58 K N -0.449 120.046 120.400 0.159 0.000 2.147 58 K HA -0.177 4.143 4.320 -0.000 0.000 0.205 58 K C 0.821 177.518 176.600 0.162 0.000 1.049 58 K CA 1.162 57.565 56.287 0.194 0.000 0.936 58 K CB -0.026 32.594 32.500 0.199 0.000 0.722 58 K HN 0.359 nan 8.250 nan 0.000 0.446 59 D N 1.197 121.667 120.400 0.117 0.000 2.104 59 D HA -0.158 4.482 4.640 -0.000 0.000 0.194 59 D C 1.435 177.784 176.300 0.082 0.000 0.994 59 D CA 1.249 55.298 54.000 0.081 0.000 0.830 59 D CB -0.207 40.629 40.800 0.060 0.000 0.959 59 D HN 0.239 nan 8.370 nan 0.000 0.452 60 D N -0.844 119.618 120.400 0.105 0.000 2.183 60 D HA -0.082 4.558 4.640 -0.000 0.000 0.203 60 D C 1.763 178.124 176.300 0.102 0.000 0.969 60 D CA 0.140 54.187 54.000 0.079 0.000 0.842 60 D CB -0.328 40.518 40.800 0.077 0.000 0.957 60 D HN 0.165 nan 8.370 nan 0.000 0.484 61 F N 1.831 121.812 119.950 0.052 0.000 2.102 61 F HA -0.136 4.391 4.527 -0.000 0.000 0.298 61 F C 2.298 178.110 175.800 0.019 0.000 1.105 61 F CA 1.467 59.522 58.000 0.093 0.000 1.239 61 F CB 0.051 39.085 39.000 0.056 0.000 0.991 61 F HN -0.114 nan 8.300 nan 0.000 0.474 62 E N -0.040 120.266 120.200 0.177 0.000 2.077 62 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 62 E C 2.417 178.988 176.600 -0.049 0.000 0.989 62 E CA 1.182 57.591 56.400 0.015 0.000 0.800 62 E CB -0.067 29.623 29.700 -0.016 0.000 0.746 62 E HN 0.406 nan 8.360 nan 0.000 0.452 63 R N 0.374 120.849 120.500 -0.042 0.000 2.073 63 R HA -0.128 4.212 4.340 -0.000 0.000 0.234 63 R C 2.506 178.716 176.300 -0.151 0.000 1.134 63 R CA 1.599 57.652 56.100 -0.079 0.000 0.952 63 R CB -0.188 30.077 30.300 -0.059 0.000 0.850 63 R HN 0.086 nan 8.270 nan 0.000 0.433 64 K N 0.508 120.779 120.400 -0.214 0.000 2.057 64 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 64 K C 2.101 178.403 176.600 -0.496 0.000 1.049 64 K CA 1.112 57.145 56.287 -0.424 0.000 0.931 64 K CB -0.293 31.845 32.500 -0.604 0.000 0.714 64 K HN 0.020 nan 8.250 nan 0.000 0.440 65 L N 2.026 123.073 121.223 -0.294 0.000 1.989 65 L HA -0.209 4.131 4.340 -0.000 0.000 0.211 65 L C 1.752 178.518 176.870 -0.173 0.000 1.071 65 L CA 1.906 56.649 54.840 -0.161 0.000 0.749 65 L CB -0.261 41.682 42.059 -0.194 0.000 0.890 65 L HN 0.010 nan 8.230 nan 0.000 0.431 66 K N -0.751 119.561 120.400 -0.148 0.000 2.217 66 K HA -0.081 4.239 4.320 -0.000 0.000 0.202 66 K C 1.636 178.174 176.600 -0.103 0.000 1.051 66 K CA 0.909 57.134 56.287 -0.104 0.000 0.952 66 K CB -0.055 32.398 32.500 -0.078 0.000 0.736 66 K HN 0.334 nan 8.250 nan 0.000 0.453 67 E N -0.214 119.902 120.200 -0.140 0.000 2.511 67 E HA -0.017 4.333 4.350 -0.000 0.000 0.196 67 E C 0.927 177.440 176.600 -0.144 0.000 1.066 67 E CA 0.498 56.818 56.400 -0.135 0.000 0.871 67 E CB 0.368 29.977 29.700 -0.153 0.000 0.863 67 E HN 0.489 nan 8.360 nan 0.000 0.520 68 G N 1.694 110.398 108.800 -0.160 0.000 2.132 68 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.228 68 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.228 68 G C 0.827 175.617 174.900 -0.182 0.000 1.000 68 G CA 0.273 45.300 45.100 -0.121 0.000 0.693 68 G HN 0.175 nan 8.290 nan 0.000 0.515 69 Q N -1.191 118.395 119.800 -0.357 0.000 2.378 69 Q HA 0.167 4.507 4.340 -0.000 0.000 0.205 69 Q C 0.580 176.305 176.000 -0.458 0.000 0.954 69 Q CA 0.798 56.312 55.803 -0.481 0.000 0.901 69 Q CB 0.161 28.458 28.738 -0.736 0.000 0.981 69 Q HN 0.598 nan 8.270 nan 0.000 0.483 70 F N -0.205 119.681 119.950 -0.106 0.000 2.422 70 F HA 0.219 4.746 4.527 -0.000 0.000 0.333 70 F C 1.402 177.216 175.800 0.023 0.000 1.095 70 F CA -0.777 57.196 58.000 -0.045 0.000 1.038 70 F CB 0.883 39.853 39.000 -0.051 0.000 1.156 70 F HN -0.219 nan 8.300 nan 0.000 0.483 71 L N 0.690 122.061 121.223 0.246 0.000 2.179 71 L HA 0.004 4.344 4.340 -0.000 0.000 0.208 71 L C -0.015 176.960 176.870 0.175 0.000 1.096 71 L CA 0.850 55.782 54.840 0.153 0.000 0.779 71 L CB -0.089 41.993 42.059 0.038 0.000 0.922 71 L HN 0.726 nan 8.230 nan 0.000 0.443 72 E N -0.895 119.436 120.200 0.218 0.000 2.416 72 E HA 0.524 4.874 4.350 -0.000 0.000 0.280 72 E C -0.945 175.830 176.600 0.293 0.000 1.055 72 E CA -0.895 55.630 56.400 0.207 0.000 0.825 72 E CB 1.236 30.963 29.700 0.046 0.000 1.312 72 E HN -0.040 nan 8.360 nan 0.000 0.452 73 F N -0.788 119.182 119.950 0.033 0.000 2.713 73 F HA 0.898 5.425 4.527 -0.000 0.000 0.311 73 F C -1.703 174.174 175.800 0.128 0.000 1.141 73 F CA -0.836 57.194 58.000 0.049 0.000 0.939 73 F CB 1.920 40.928 39.000 0.013 0.000 1.325 73 F HN 0.564 nan 8.300 nan 0.000 0.453 74 D N 0.556 121.043 120.400 0.145 0.000 2.622 74 D HA 0.303 4.943 4.640 -0.000 0.000 0.255 74 D C -2.018 174.465 176.300 0.306 0.000 1.246 74 D CA -0.648 53.386 54.000 0.056 0.000 0.795 74 D CB 2.696 43.512 40.800 0.026 0.000 1.369 74 D HN 0.822 nan 8.370 nan 0.000 0.425 75 K N 1.694 122.224 120.400 0.217 0.000 2.211 75 K HA 0.420 4.740 4.320 -0.000 0.000 0.275 75 K C -1.590 175.083 176.600 0.121 0.000 1.024 75 K CA -0.642 55.693 56.287 0.080 0.000 0.887 75 K CB 0.726 33.185 32.500 -0.067 0.000 1.084 75 K HN 0.473 nan 8.250 nan 0.000 0.463 76 Y N 3.047 123.371 120.300 0.040 0.000 2.346 76 Y HA 0.381 4.931 4.550 -0.000 0.000 0.332 76 Y C -0.374 175.544 175.900 0.029 0.000 0.985 76 Y CA -0.124 57.972 58.100 -0.007 0.000 1.112 76 Y CB 1.669 40.025 38.460 -0.173 0.000 1.170 76 Y HN 0.859 nan 8.280 nan 0.000 0.447 77 A N 4.868 127.429 122.820 -0.431 0.000 2.610 77 A HA -0.303 4.017 4.320 -0.000 0.000 0.299 77 A C 0.753 178.272 177.584 -0.109 0.000 1.487 77 A CA 1.263 53.132 52.037 -0.279 0.000 0.743 77 A CB -2.171 16.676 19.000 -0.255 0.000 1.070 77 A HN 1.182 nan 8.150 nan 0.000 0.439 78 N N -2.139 116.467 118.700 -0.156 0.000 2.863 78 N HA -0.193 4.547 4.740 -0.000 0.000 0.245 78 N C -0.212 175.131 175.510 -0.277 0.000 1.001 78 N CA 1.954 54.888 53.050 -0.193 0.000 0.901 78 N CB -1.497 36.915 38.487 -0.126 0.000 1.124 78 N HN 1.017 nan 8.380 nan 0.000 0.582 79 N N -1.291 117.256 118.700 -0.253 0.000 2.405 79 N HA 0.608 5.348 4.740 -0.000 0.000 0.285 79 N C -1.070 174.147 175.510 -0.488 0.000 1.262 79 N CA -0.546 52.267 53.050 -0.395 0.000 0.773 79 N CB 0.913 39.248 38.487 -0.255 0.000 1.490 79 N HN -0.121 nan 8.380 nan 0.000 0.486 80 F N 1.090 120.788 119.950 -0.420 0.000 2.422 80 F HA 0.489 5.016 4.527 -0.000 0.000 0.333 80 F C -0.553 174.805 175.800 -0.736 0.000 1.095 80 F CA -0.264 57.365 58.000 -0.618 0.000 1.038 80 F CB 0.668 38.856 39.000 -1.354 0.000 1.156 80 F HN 0.303 nan 8.300 nan 0.000 0.483 81 Y N 0.080 120.369 120.300 -0.018 0.000 2.492 81 Y HA 0.720 5.270 4.550 -0.000 0.000 0.346 81 Y C 0.232 176.310 175.900 0.296 0.000 0.997 81 Y CA -1.330 56.866 58.100 0.160 0.000 1.025 81 Y CB 2.636 41.156 38.460 0.100 0.000 1.263 81 Y HN 0.720 nan 8.280 nan 0.000 0.454 82 G N 0.485 109.505 108.800 0.366 0.000 2.759 82 G HA2 0.485 4.445 3.960 -0.000 0.000 0.297 82 G HA3 0.485 4.445 3.960 -0.000 0.000 0.297 82 G C -1.635 173.346 174.900 0.136 0.000 1.434 82 G CA -0.822 44.232 45.100 -0.078 0.000 0.980 82 G HN 0.363 nan 8.290 nan 0.000 0.531 83 T N 2.177 116.858 114.554 0.213 0.000 2.767 83 T HA 0.449 4.799 4.350 -0.000 0.000 0.288 83 T C 0.472 175.425 174.700 0.422 0.000 0.963 83 T CA -0.142 62.134 62.100 0.294 0.000 1.019 83 T CB 0.780 69.727 68.868 0.133 0.000 0.923 83 T HN 0.310 nan 8.240 nan 0.000 0.468 84 L N 4.033 125.477 121.223 0.368 0.000 2.331 84 L HA 0.319 4.659 4.340 -0.000 0.000 0.278 84 L C 1.704 178.670 176.870 0.161 0.000 1.106 84 L CA -0.524 54.445 54.840 0.216 0.000 0.824 84 L CB 0.820 42.950 42.059 0.118 0.000 1.142 84 L HN 0.660 nan 8.230 nan 0.000 0.443 85 K N 1.022 121.458 120.400 0.060 0.000 2.074 85 K HA -0.209 4.111 4.320 -0.000 0.000 0.209 85 K C 2.134 178.775 176.600 0.067 0.000 1.048 85 K CA 1.861 58.169 56.287 0.035 0.000 0.926 85 K CB -0.150 32.294 32.500 -0.093 0.000 0.713 85 K HN 0.822 nan 8.250 nan 0.000 0.444 86 S N 1.154 116.859 115.700 0.007 0.000 2.400 86 S HA -0.181 4.289 4.470 -0.000 0.000 0.232 86 S C 1.785 176.407 174.600 0.036 0.000 1.025 86 S CA 1.100 59.298 58.200 -0.002 0.000 0.993 86 S CB -0.193 62.978 63.200 -0.048 0.000 0.808 86 S HN 0.214 nan 8.310 nan 0.000 0.478 87 E N 0.300 120.555 120.200 0.092 0.000 2.107 87 E HA -0.051 4.299 4.350 -0.000 0.000 0.191 87 E C 1.799 178.449 176.600 0.084 0.000 0.982 87 E CA 1.003 57.459 56.400 0.094 0.000 0.809 87 E CB -0.475 29.303 29.700 0.130 0.000 0.756 87 E HN 0.782 nan 8.360 nan 0.000 0.459 88 Y N 2.649 122.988 120.300 0.066 0.000 2.181 88 Y HA -0.191 4.359 4.550 -0.000 0.000 0.288 88 Y C 1.672 177.582 175.900 0.016 0.000 1.146 88 Y CA 1.699 59.840 58.100 0.067 0.000 1.164 88 Y CB -0.130 38.460 38.460 0.217 0.000 0.982 88 Y HN -0.079 nan 8.280 nan 0.000 0.515 89 D N 0.257 120.606 120.400 -0.085 0.000 2.144 89 D HA -0.192 4.448 4.640 -0.000 0.000 0.199 89 D C 2.321 178.519 176.300 -0.169 0.000 0.984 89 D CA 1.570 55.472 54.000 -0.164 0.000 0.834 89 D CB -0.439 40.330 40.800 -0.052 0.000 0.955 89 D HN 0.414 nan 8.370 nan 0.000 0.465 90 L N 0.561 121.719 121.223 -0.108 0.000 2.046 90 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 90 L C 2.533 179.327 176.870 -0.127 0.000 1.077 90 L CA 1.166 55.952 54.840 -0.089 0.000 0.747 90 L CB -0.422 41.612 42.059 -0.041 0.000 0.896 90 L HN -0.016 nan 8.230 nan 0.000 0.432 91 A N -0.274 122.440 122.820 -0.176 0.000 1.877 91 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 91 A C 2.339 179.784 177.584 -0.233 0.000 1.186 91 A CA 1.889 53.809 52.037 -0.195 0.000 0.620 91 A CB -0.890 17.976 19.000 -0.224 0.000 0.822 91 A HN 0.181 nan 8.150 nan 0.000 0.443 92 V N 0.007 119.709 119.914 -0.354 0.000 2.287 92 V HA -0.208 3.912 4.120 -0.000 0.000 0.248 92 V C 2.822 178.813 176.094 -0.173 0.000 1.053 92 V CA 2.055 64.174 62.300 -0.302 0.000 1.027 92 V CB -1.505 30.076 31.823 -0.403 0.000 0.646 92 V HN 0.627 nan 8.190 nan 0.000 0.447 93 G N -0.796 107.915 108.800 -0.148 0.000 2.432 93 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.219 93 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.219 93 G C 1.386 176.238 174.900 -0.081 0.000 1.135 93 G CA 0.693 45.737 45.100 -0.095 0.000 0.767 93 G HN 0.597 nan 8.290 nan 0.000 0.550 94 E N -0.224 119.922 120.200 -0.090 0.000 2.489 94 E HA 0.229 4.579 4.350 -0.000 0.000 0.193 94 E C 1.759 178.310 176.600 -0.082 0.000 1.057 94 E CA 0.138 56.493 56.400 -0.074 0.000 0.866 94 E CB 0.033 29.692 29.700 -0.068 0.000 0.916 94 E HN 0.383 nan 8.360 nan 0.000 0.500 95 G N 2.231 110.973 108.800 -0.096 0.000 2.179 95 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.257 95 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.257 95 G C 0.090 174.916 174.900 -0.123 0.000 1.010 95 G CA 0.565 45.606 45.100 -0.097 0.000 0.736 95 G HN 0.154 nan 8.290 nan 0.000 0.513 96 K N -0.734 119.582 120.400 -0.141 0.000 2.139 96 K HA 0.659 4.979 4.320 -0.000 0.000 0.243 96 K C 0.638 177.111 176.600 -0.211 0.000 0.983 96 K CA -1.032 55.148 56.287 -0.180 0.000 0.890 96 K CB 1.315 33.734 32.500 -0.136 0.000 1.090 96 K HN 0.167 nan 8.250 nan 0.000 0.445 97 I N 1.355 121.729 120.570 -0.326 0.000 2.452 97 I HA -0.001 4.169 4.170 -0.000 0.000 0.287 97 I C 0.392 176.441 176.117 -0.114 0.000 1.079 97 I CA -0.489 60.629 61.300 -0.302 0.000 1.387 97 I CB 0.624 38.194 38.000 -0.715 0.000 1.404 97 I HN 0.503 nan 8.210 nan 0.000 0.522 98 C N 8.032 127.285 119.300 -0.079 0.000 2.585 98 C HA 0.340 4.800 4.460 -0.000 0.000 0.406 98 C C 0.177 175.047 174.990 -0.201 0.000 1.312 98 C CA -0.500 58.398 59.018 -0.199 0.000 1.924 98 C CB -0.337 27.243 27.740 -0.267 0.000 2.578 98 C HN 0.711 nan 8.230 nan 0.000 0.580 99 L N 6.970 128.075 121.223 -0.195 0.000 2.294 99 L HA 0.571 4.911 4.340 -0.000 0.000 0.283 99 L C -0.985 175.762 176.870 -0.207 0.000 1.015 99 L CA -0.313 54.488 54.840 -0.064 0.000 0.831 99 L CB 0.384 42.495 42.059 0.086 0.000 1.217 99 L HN 0.666 nan 8.230 nan 0.000 0.420 100 F N 3.345 123.325 119.950 0.050 0.000 2.422 100 F HA 0.489 5.016 4.527 -0.000 0.000 0.333 100 F C 0.474 176.313 175.800 0.065 0.000 1.095 100 F CA -0.408 57.582 58.000 -0.016 0.000 1.038 100 F CB 1.653 40.653 39.000 0.000 0.000 1.156 100 F HN 0.457 nan 8.300 nan 0.000 0.483 104 I N 0.212 120.901 120.570 0.199 0.000 2.315 104 I HA -0.122 4.048 4.170 -0.000 0.000 0.248 104 I C 1.193 177.373 176.117 0.105 0.000 1.117 104 I CA 1.272 62.712 61.300 0.232 0.000 1.404 104 I CB -0.232 37.932 38.000 0.274 0.000 1.071 104 I HN 0.443 nan 8.210 nan 0.000 0.419 105 N N 0.932 119.673 118.700 0.069 0.000 2.188 105 N HA -0.102 4.638 4.740 -0.000 0.000 0.184 105 N C 1.827 177.327 175.510 -0.017 0.000 1.018 105 N CA 1.409 54.463 53.050 0.008 0.000 0.858 105 N CB -0.792 37.691 38.487 -0.006 0.000 0.989 105 N HN 0.506 nan 8.380 nan 0.000 0.426 106 G N 0.903 109.706 108.800 0.005 0.000 2.418 106 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.217 106 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.217 106 G C 1.727 176.626 174.900 -0.001 0.000 1.158 106 G CA 0.758 45.855 45.100 -0.005 0.000 0.771 106 G HN 0.178 nan 8.290 nan 0.000 0.545 107 V N 0.913 120.854 119.914 0.045 0.000 2.287 107 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 107 V C 2.811 178.845 176.094 -0.101 0.000 1.053 107 V CA 2.344 64.666 62.300 0.036 0.000 1.027 107 V CB -0.481 31.357 31.823 0.024 0.000 0.646 107 V HN 0.368 nan 8.190 nan 0.000 0.447 108 K N -0.415 119.922 120.400 -0.106 0.000 2.063 108 K HA -0.257 4.063 4.320 -0.000 0.000 0.208 108 K C 2.285 178.826 176.600 -0.098 0.000 1.048 108 K CA 1.847 58.057 56.287 -0.128 0.000 0.928 108 K CB -0.240 32.206 32.500 -0.089 0.000 0.713 108 K HN 0.570 nan 8.250 nan 0.000 0.442 109 Q N 0.393 120.152 119.800 -0.069 0.000 2.079 109 Q HA -0.130 4.210 4.340 -0.000 0.000 0.200 109 Q C 2.158 178.133 176.000 -0.042 0.000 0.974 109 Q CA 0.921 56.693 55.803 -0.051 0.000 0.840 109 Q CB -0.077 28.634 28.738 -0.045 0.000 0.898 109 Q HN 0.138 nan 8.270 nan 0.000 0.430 110 L N 1.196 122.393 121.223 -0.044 0.000 2.083 110 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 110 L C 1.869 178.743 176.870 0.007 0.000 1.083 110 L CA 1.740 56.560 54.840 -0.034 0.000 0.752 110 L CB -0.151 41.888 42.059 -0.033 0.000 0.899 110 L HN 0.030 nan 8.230 nan 0.000 0.433 111 K N -0.661 119.715 120.400 -0.039 0.000 2.209 111 K HA -0.158 4.162 4.320 -0.000 0.000 0.204 111 K C 1.570 178.131 176.600 -0.064 0.000 1.048 111 K CA 1.460 57.692 56.287 -0.092 0.000 0.940 111 K CB -0.056 32.282 32.500 -0.269 0.000 0.729 111 K HN 0.468 nan 8.250 nan 0.000 0.451 112 E N 0.322 120.488 120.200 -0.056 0.000 2.474 112 E HA 0.026 4.376 4.350 -0.000 0.000 0.195 112 E C 0.075 176.658 176.600 -0.029 0.000 1.039 112 E CA -0.244 56.131 56.400 -0.043 0.000 0.881 112 E CB 0.706 30.380 29.700 -0.043 0.000 0.970 112 E HN -0.006 nan 8.360 nan 0.000 0.486 113 S N 0.858 116.546 115.700 -0.021 0.000 2.564 113 S HA 0.050 4.520 4.470 -0.000 0.000 0.278 113 S C 0.831 175.411 174.600 -0.035 0.000 1.333 113 S CA -0.190 58.001 58.200 -0.015 0.000 1.048 113 S CB 0.699 63.903 63.200 0.007 0.000 0.900 113 S HN 0.070 nan 8.310 nan 0.000 0.505 114 K N 2.338 122.684 120.400 -0.090 0.000 2.393 114 K HA 0.079 4.399 4.320 -0.000 0.000 0.193 114 K C 1.047 177.568 176.600 -0.131 0.000 1.026 114 K CA 0.418 56.633 56.287 -0.119 0.000 1.064 114 K CB 0.033 32.438 32.500 -0.158 0.000 0.833 114 K HN 0.695 nan 8.250 nan 0.000 0.521 115 H N -0.018 119.046 119.070 -0.010 0.000 2.535 115 H HA 0.181 4.737 4.556 -0.000 0.000 0.273 115 H C 0.051 175.350 175.328 -0.049 0.000 0.983 115 H CA 0.449 56.491 56.048 -0.010 0.000 1.238 115 H CB 0.431 30.178 29.762 -0.024 0.000 1.412 115 H HN -0.032 nan 8.280 nan 0.000 0.562 116 I N 0.897 121.483 120.570 0.027 0.000 2.478 116 I HA 0.050 4.220 4.170 -0.000 0.000 0.287 116 I C -0.001 176.138 176.117 0.037 0.000 1.042 116 I CA -0.523 60.768 61.300 -0.015 0.000 1.067 116 I CB 2.329 40.247 38.000 -0.138 0.000 1.233 116 I HN 0.055 nan 8.210 nan 0.000 0.431 117 Q N 2.297 122.138 119.800 0.068 0.000 2.187 117 Q HA 0.087 4.427 4.340 -0.000 0.000 0.199 117 Q C -0.057 175.987 176.000 0.072 0.000 0.957 117 Q CA 1.116 56.956 55.803 0.062 0.000 0.857 117 Q CB 0.200 28.976 28.738 0.064 0.000 0.929 117 Q HN 0.640 nan 8.270 nan 0.000 0.453 118 D N -2.252 118.205 120.400 0.095 0.000 2.639 118 D HA 0.599 5.239 4.640 -0.000 0.000 0.271 118 D C -1.215 175.165 176.300 0.133 0.000 1.254 118 D CA -0.229 53.841 54.000 0.117 0.000 0.810 118 D CB 1.701 42.553 40.800 0.086 0.000 1.351 118 D HN 0.046 nan 8.370 nan 0.000 0.427 119 G N 0.047 108.945 108.800 0.164 0.000 2.646 119 G HA2 0.536 4.496 3.960 -0.000 0.000 0.291 119 G HA3 0.536 4.496 3.960 -0.000 0.000 0.291 119 G C -1.404 173.483 174.900 -0.022 0.000 1.445 119 G CA -0.636 44.449 45.100 -0.026 0.000 0.814 119 G HN 0.439 nan 8.290 nan 0.000 0.495 120 I N 1.093 121.604 120.570 -0.098 0.000 2.328 120 I HA 0.311 4.481 4.170 -0.000 0.000 0.287 120 I C -1.078 175.046 176.117 0.011 0.000 1.012 120 I CA -0.615 60.711 61.300 0.042 0.000 1.195 120 I CB 1.133 39.149 38.000 0.027 0.000 1.350 120 I HN 0.332 nan 8.210 nan 0.000 0.464 121 Y N 6.820 127.241 120.300 0.202 0.000 2.328 121 Y HA 0.553 5.103 4.550 -0.000 0.000 0.337 121 Y C 0.099 176.229 175.900 0.382 0.000 0.966 121 Y CA -0.588 57.667 58.100 0.259 0.000 1.136 121 Y CB 1.353 39.854 38.460 0.067 0.000 1.170 121 Y HN 0.337 nan 8.280 nan 0.000 0.470 122 I N 4.401 125.248 120.570 0.463 0.000 2.406 122 I HA 0.263 4.433 4.170 -0.000 0.000 0.290 122 I C -1.112 175.009 176.117 0.006 0.000 0.999 122 I CA -0.809 60.618 61.300 0.212 0.000 1.124 122 I CB 1.671 39.761 38.000 0.150 0.000 1.289 122 I HN 0.469 nan 8.210 nan 0.000 0.441 123 F N 6.970 126.555 119.950 -0.608 0.000 2.427 123 F HA 0.506 5.033 4.527 -0.000 0.000 0.346 123 F C -0.367 175.257 175.800 -0.294 0.000 1.120 123 F CA -0.575 56.969 58.000 -0.760 0.000 1.033 123 F CB 1.266 39.406 39.000 -1.433 0.000 1.126 123 F HN 0.043 nan 8.300 nan 0.000 0.462 124 V N 6.673 126.221 119.914 -0.609 0.000 2.364 124 V HA 0.321 4.441 4.120 -0.000 0.000 0.272 124 V C -0.265 175.593 176.094 -0.395 0.000 1.036 124 V CA -0.748 61.349 62.300 -0.339 0.000 0.880 124 V CB 0.971 32.648 31.823 -0.244 0.000 0.991 124 V HN 0.654 nan 8.190 nan 0.000 0.460 125 K N 6.663 127.015 120.400 -0.080 0.000 2.118 125 K HA 0.557 4.877 4.320 -0.000 0.000 0.254 125 K C -2.589 174.009 176.600 -0.002 0.000 0.961 125 K CA -1.781 54.522 56.287 0.027 0.000 0.876 125 K CB 1.986 34.574 32.500 0.147 0.000 1.077 125 K HN 0.389 nan 8.250 nan 0.000 0.440 126 P HA 0.133 nan 4.420 nan 0.000 0.278 126 P C -2.173 175.134 177.300 0.012 0.000 1.258 126 P CA -1.468 61.634 63.100 0.004 0.000 0.811 126 P CB 0.530 32.235 31.700 0.008 0.000 1.063 127 P HA -0.081 nan 4.420 nan 0.000 0.218 127 P C 0.401 177.704 177.300 0.005 0.000 1.149 127 P CA 1.401 64.505 63.100 0.007 0.000 0.817 127 P CB 0.128 31.831 31.700 0.006 0.000 0.785 128 S N -2.829 112.875 115.700 0.007 0.000 2.547 128 S HA 0.337 4.807 4.470 -0.000 0.000 0.270 128 S C 0.619 175.225 174.600 0.011 0.000 1.150 128 S CA -0.834 57.369 58.200 0.007 0.000 0.850 128 S CB 0.533 63.734 63.200 0.003 0.000 1.118 128 S HN -0.279 nan 8.310 nan 0.000 0.461 129 I N 1.763 122.341 120.570 0.012 0.000 2.208 129 I HA -0.108 4.062 4.170 -0.000 0.000 0.245 129 I C 2.329 178.453 176.117 0.012 0.000 1.097 129 I CA 2.013 63.322 61.300 0.016 0.000 1.363 129 I CB -1.579 36.430 38.000 0.015 0.000 1.051 129 I HN 1.023 nan 8.210 nan 0.000 0.413 130 D N 0.987 121.391 120.400 0.008 0.000 2.123 130 D HA -0.201 4.439 4.640 -0.000 0.000 0.196 130 D C 2.247 178.551 176.300 0.007 0.000 0.992 130 D CA 1.375 55.379 54.000 0.006 0.000 0.833 130 D CB -0.059 40.743 40.800 0.003 0.000 0.954 130 D HN 0.356 nan 8.370 nan 0.000 0.455 131 I N -0.254 120.320 120.570 0.006 0.000 2.226 131 I HA -0.183 3.987 4.170 -0.000 0.000 0.245 131 I C 2.228 178.350 176.117 0.007 0.000 1.100 131 I CA 0.368 61.672 61.300 0.006 0.000 1.374 131 I CB -0.233 37.770 38.000 0.005 0.000 1.057 131 I HN 0.189 nan 8.210 nan 0.000 0.413 132 L N 0.798 122.027 121.223 0.009 0.000 2.046 132 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 132 L C 2.284 179.162 176.870 0.014 0.000 1.077 132 L CA 1.850 56.697 54.840 0.011 0.000 0.747 132 L CB -0.682 41.386 42.059 0.015 0.000 0.896 132 L HN 0.155 nan 8.230 nan 0.000 0.432 133 L N -0.950 120.281 121.223 0.014 0.000 2.046 133 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 133 L C 2.516 179.393 176.870 0.011 0.000 1.077 133 L CA 1.286 56.134 54.840 0.013 0.000 0.747 133 L CB -1.496 40.569 42.059 0.010 0.000 0.896 133 L HN 0.452 nan 8.230 nan 0.000 0.432 134 G N -0.171 108.634 108.800 0.009 0.000 2.418 134 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 134 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 134 G C 1.761 176.666 174.900 0.008 0.000 1.158 134 G CA 0.388 45.492 45.100 0.007 0.000 0.771 134 G HN 0.276 nan 8.290 nan 0.000 0.545 135 R N -0.255 120.250 120.500 0.009 0.000 2.081 135 R HA 0.070 4.410 4.340 -0.000 0.000 0.235 135 R C 2.651 178.959 176.300 0.014 0.000 1.131 135 R CA 0.893 56.999 56.100 0.010 0.000 0.960 135 R CB -0.539 29.766 30.300 0.008 0.000 0.856 135 R HN 0.330 nan 8.270 nan 0.000 0.436 136 L N 0.914 122.147 121.223 0.017 0.000 2.042 136 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 136 L C 2.380 179.261 176.870 0.019 0.000 1.076 136 L CA 1.511 56.364 54.840 0.023 0.000 0.749 136 L CB -0.355 41.719 42.059 0.026 0.000 0.893 136 L HN 0.162 nan 8.230 nan 0.000 0.432 137 K N -0.307 120.101 120.400 0.014 0.000 2.209 137 K HA -0.139 4.181 4.320 -0.000 0.000 0.204 137 K C 1.663 178.269 176.600 0.010 0.000 1.048 137 K CA 0.870 57.164 56.287 0.011 0.000 0.940 137 K CB -0.164 32.341 32.500 0.008 0.000 0.729 137 K HN 0.277 nan 8.250 nan 0.000 0.451 138 N N 1.282 119.988 118.700 0.010 0.000 2.550 138 N HA -0.062 4.678 4.740 -0.000 0.000 0.186 138 N C -0.195 175.321 175.510 0.011 0.000 1.110 138 N CA 0.481 53.536 53.050 0.009 0.000 0.912 138 N CB 0.156 38.647 38.487 0.007 0.000 0.968 138 N HN 0.130 nan 8.380 nan 0.000 0.448 139 R N 1.673 122.182 120.500 0.014 0.000 2.441 139 R HA 0.044 4.384 4.340 -0.000 0.000 0.300 139 R C 0.870 177.179 176.300 0.014 0.000 1.284 139 R CA -0.206 55.904 56.100 0.017 0.000 1.069 139 R CB 0.017 30.332 30.300 0.025 0.000 1.087 139 R HN 0.064 nan 8.270 nan 0.000 0.519 140 N N 1.338 120.045 118.700 0.011 0.000 2.205 140 N HA -0.167 4.573 4.740 -0.000 0.000 0.186 140 N C 1.497 177.011 175.510 0.008 0.000 1.015 140 N CA 2.074 55.129 53.050 0.008 0.000 0.862 140 N CB 0.269 38.759 38.487 0.006 0.000 0.986 140 N HN 0.558 nan 8.380 nan 0.000 0.429 141 T N -3.580 110.980 114.554 0.010 0.000 3.037 141 T HA 0.174 4.524 4.350 -0.000 0.000 0.251 141 T C 0.483 175.190 174.700 0.011 0.000 1.079 141 T CA -0.227 61.878 62.100 0.009 0.000 1.067 141 T CB -0.088 68.785 68.868 0.008 0.000 0.948 141 T HN 0.073 nan 8.240 nan 0.000 0.496 142 E N 2.093 122.303 120.200 0.016 0.000 2.392 142 E HA 0.193 4.543 4.350 -0.000 0.000 0.264 142 E C -0.180 176.428 176.600 0.013 0.000 1.024 142 E CA -0.352 56.060 56.400 0.020 0.000 0.903 142 E CB 0.614 30.332 29.700 0.030 0.000 0.963 142 E HN 0.209 nan 8.360 nan 0.000 0.432 143 K N 2.864 123.271 120.400 0.011 0.000 2.202 143 K HA 0.100 4.420 4.320 -0.000 0.000 0.264 143 K C -1.765 174.837 176.600 0.004 0.000 1.010 143 K CA -1.815 54.475 56.287 0.005 0.000 0.940 143 K CB 0.269 32.770 32.500 0.002 0.000 0.983 143 K HN 0.221 nan 8.250 nan 0.000 0.475 144 P HA -0.198 nan 4.420 nan 0.000 0.216 144 P C 1.064 178.360 177.300 -0.006 0.000 1.150 144 P CA 1.298 64.397 63.100 -0.001 0.000 0.843 144 P CB 0.371 32.069 31.700 -0.003 0.000 0.787 145 E N 0.146 120.341 120.200 -0.009 0.000 2.110 145 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 145 E C 1.816 178.405 176.600 -0.019 0.000 0.988 145 E CA 1.422 57.812 56.400 -0.016 0.000 0.804 145 E CB -0.585 29.104 29.700 -0.018 0.000 0.745 145 E HN 0.291 nan 8.360 nan 0.000 0.458 146 E N -0.219 119.977 120.200 -0.008 0.000 2.047 146 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 146 E C 1.970 178.572 176.600 0.004 0.000 0.987 146 E CA 1.069 57.470 56.400 0.001 0.000 0.799 146 E CB -0.103 29.609 29.700 0.020 0.000 0.752 146 E HN 0.281 nan 8.360 nan 0.000 0.449 147 I N 1.814 122.388 120.570 0.008 0.000 2.226 147 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 147 I C 2.258 178.372 176.117 -0.005 0.000 1.100 147 I CA 1.240 62.546 61.300 0.010 0.000 1.374 147 I CB -1.335 36.671 38.000 0.011 0.000 1.057 147 I HN 0.147 nan 8.210 nan 0.000 0.413 148 N N 1.535 120.226 118.700 -0.015 0.000 2.036 148 N HA -0.220 4.520 4.740 -0.000 0.000 0.195 148 N C 1.770 177.252 175.510 -0.047 0.000 1.037 148 N CA 1.661 54.695 53.050 -0.026 0.000 0.855 148 N CB -0.007 38.464 38.487 -0.026 0.000 1.033 148 N HN 0.157 nan 8.380 nan 0.000 0.423 149 K N 0.424 120.785 120.400 -0.066 0.000 2.057 149 K HA -0.053 4.267 4.320 -0.000 0.000 0.207 149 K C 0.971 177.471 176.600 -0.167 0.000 1.049 149 K CA 0.686 56.899 56.287 -0.123 0.000 0.931 149 K CB -0.235 32.180 32.500 -0.143 0.000 0.714 149 K HN 0.330 nan 8.250 nan 0.000 0.440 153 E N 1.479 121.619 120.200 -0.099 0.000 2.077 153 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 153 E C 1.959 178.588 176.600 0.049 0.000 0.989 153 E CA 1.121 57.479 56.400 -0.069 0.000 0.800 153 E CB 0.014 29.582 29.700 -0.220 0.000 0.746 153 E HN 0.201 nan 8.360 nan 0.000 0.452 154 L N 1.468 122.728 121.223 0.061 0.000 2.021 154 L HA -0.224 4.116 4.340 -0.000 0.000 0.215 154 L C 2.200 179.115 176.870 0.075 0.000 1.074 154 L CA 2.254 57.147 54.840 0.088 0.000 0.760 154 L CB -1.068 41.031 42.059 0.066 0.000 0.889 154 L HN 0.037 nan 8.230 nan 0.000 0.433 155 T N -0.580 113.998 114.554 0.039 0.000 2.684 155 T HA -0.262 4.088 4.350 -0.000 0.000 0.267 155 T C 1.935 176.654 174.700 0.032 0.000 1.036 155 T CA 1.830 63.947 62.100 0.028 0.000 1.148 155 T CB -0.339 68.534 68.868 0.009 0.000 0.863 155 T HN 0.396 nan 8.240 nan 0.000 0.436 156 R N 1.554 122.073 120.500 0.032 0.000 2.073 156 R HA -0.032 4.308 4.340 -0.000 0.000 0.234 156 R C 1.111 177.447 176.300 0.061 0.000 1.134 156 R CA 1.159 57.280 56.100 0.035 0.000 0.952 156 R CB -0.232 30.085 30.300 0.029 0.000 0.850 156 R HN 0.479 nan 8.270 nan 0.000 0.433 160 E N 0.377 120.564 120.200 -0.021 0.000 2.452 160 E HA 0.292 4.642 4.350 -0.000 0.000 0.197 160 E C 1.761 178.354 176.600 -0.013 0.000 1.022 160 E CA 0.553 56.946 56.400 -0.011 0.000 0.890 160 E CB 0.571 30.281 29.700 0.016 0.000 0.918 160 E HN 0.295 nan 8.360 nan 0.000 0.496 161 A N 2.687 125.448 122.820 -0.099 0.000 1.940 161 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 161 A C 1.827 179.492 177.584 0.134 0.000 1.176 161 A CA 1.787 53.736 52.037 -0.147 0.000 0.631 161 A CB -0.406 18.043 19.000 -0.917 0.000 0.814 161 A HN 0.275 nan 8.150 nan 0.000 0.446 162 D N 0.131 120.532 120.400 0.001 0.000 2.263 162 D HA -0.157 4.483 4.640 -0.000 0.000 0.208 162 D C 1.277 177.614 176.300 0.061 0.000 0.971 162 D CA 1.293 55.302 54.000 0.015 0.000 0.867 162 D CB -0.308 40.426 40.800 -0.110 0.000 0.929 162 D HN 0.568 nan 8.370 nan 0.000 0.492 163 K N 0.208 120.629 120.400 0.035 0.000 2.367 163 K HA 0.163 4.483 4.320 -0.000 0.000 0.194 163 K C 1.807 178.395 176.600 -0.020 0.000 1.027 163 K CA -0.093 56.197 56.287 0.004 0.000 1.075 163 K CB 1.153 33.645 32.500 -0.014 0.000 0.845 163 K HN -0.040 nan 8.250 nan 0.000 0.529 164 V N 0.405 120.310 119.914 -0.015 0.000 2.992 164 V HA 0.082 4.202 4.120 -0.000 0.000 0.250 164 V C 1.089 177.005 176.094 -0.296 0.000 1.090 164 V CA 1.209 63.411 62.300 -0.163 0.000 1.101 164 V CB 0.342 32.044 31.823 -0.201 0.000 0.743 164 V HN 0.576 nan 8.190 nan 0.000 0.468 165 G N 0.077 108.761 108.800 -0.193 0.000 2.309 165 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.183 165 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.183 165 G C -0.225 174.507 174.900 -0.280 0.000 1.063 165 G CA -0.595 44.386 45.100 -0.199 0.000 0.768 165 G HN 0.264 nan 8.290 nan 0.000 0.490 166 F N 0.231 120.117 119.950 -0.107 0.000 2.459 166 F HA 0.324 4.851 4.527 -0.000 0.000 0.346 166 F C 1.644 177.398 175.800 -0.078 0.000 1.128 166 F CA 0.335 58.233 58.000 -0.171 0.000 1.268 166 F CB 0.681 39.342 39.000 -0.566 0.000 1.161 166 F HN 0.095 nan 8.300 nan 0.000 0.583 167 N N 0.503 119.343 118.700 0.233 0.000 2.376 167 N HA -0.048 4.692 4.740 -0.000 0.000 0.177 167 N C -1.108 174.549 175.510 0.244 0.000 1.024 167 N CA 0.698 53.898 53.050 0.251 0.000 0.893 167 N CB 0.118 38.804 38.487 0.332 0.000 0.980 167 N HN 0.498 nan 8.380 nan 0.000 0.439 168 Y N -0.694 119.538 120.300 -0.113 0.000 2.482 168 Y HA 0.376 4.926 4.550 -0.000 0.000 0.334 168 Y C -1.853 173.812 175.900 -0.391 0.000 1.091 168 Y CA -1.332 56.600 58.100 -0.279 0.000 1.027 168 Y CB 0.884 38.904 38.460 -0.733 0.000 1.306 168 Y HN -0.235 nan 8.280 nan 0.000 0.446 169 F N 6.723 126.430 119.950 -0.405 0.000 2.444 169 F HA 0.640 5.167 4.527 -0.000 0.000 0.342 169 F C -0.430 175.125 175.800 -0.407 0.000 1.121 169 F CA -0.688 57.154 58.000 -0.263 0.000 0.997 169 F CB 1.621 40.508 39.000 -0.189 0.000 1.130 169 F HN 0.344 nan 8.300 nan 0.000 0.454 170 I N 3.393 123.969 120.570 0.010 0.000 2.608 170 I HA 0.581 4.751 4.170 -0.000 0.000 0.295 170 I C -1.481 174.661 176.117 0.042 0.000 1.049 170 I CA -0.902 60.415 61.300 0.029 0.000 1.063 170 I CB 1.718 39.815 38.000 0.161 0.000 1.248 170 I HN 0.219 nan 8.210 nan 0.000 0.424 171 V N 6.152 126.086 119.914 0.032 0.000 2.350 171 V HA 0.282 4.402 4.120 -0.000 0.000 0.276 171 V C 0.021 176.130 176.094 0.026 0.000 1.028 171 V CA -0.616 61.699 62.300 0.025 0.000 0.860 171 V CB 1.167 32.999 31.823 0.015 0.000 0.990 171 V HN 0.647 nan 8.190 nan 0.000 0.453 172 N N 3.994 122.702 118.700 0.014 0.000 3.034 172 N HA 0.074 4.814 4.740 -0.000 0.000 0.265 172 N C 0.951 176.470 175.510 0.014 0.000 1.166 172 N CA -0.339 52.721 53.050 0.016 0.000 1.081 172 N CB 0.470 38.958 38.487 0.001 0.000 1.378 172 N HN 0.761 nan 8.380 nan 0.000 0.520 173 D N 0.015 120.427 120.400 0.020 0.000 2.183 173 D HA -0.046 4.594 4.640 -0.000 0.000 0.205 173 D C -0.313 175.998 176.300 0.018 0.000 0.962 173 D CA 0.599 54.609 54.000 0.016 0.000 0.849 173 D CB 0.219 41.029 40.800 0.016 0.000 0.978 173 D HN 0.457 nan 8.370 nan 0.000 0.488 174 D N -1.265 119.150 120.400 0.026 0.000 2.966 174 D HA 0.199 4.839 4.640 -0.000 0.000 0.222 174 D C 0.848 177.172 176.300 0.039 0.000 1.292 174 D CA -0.619 53.397 54.000 0.026 0.000 0.907 174 D CB 1.484 42.300 40.800 0.027 0.000 1.621 174 D HN -0.142 nan 8.370 nan 0.000 0.557 175 L N 2.615 123.858 121.223 0.034 0.000 2.017 175 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 175 L C 2.438 179.359 176.870 0.085 0.000 1.073 175 L CA 1.685 56.554 54.840 0.047 0.000 0.745 175 L CB -0.484 41.584 42.059 0.014 0.000 0.894 175 L HN 0.630 nan 8.230 nan 0.000 0.432 176 A N -0.202 122.658 122.820 0.067 0.000 1.883 176 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 176 A C 2.467 180.115 177.584 0.108 0.000 1.186 176 A CA 1.826 53.918 52.037 0.092 0.000 0.624 176 A CB -0.621 18.413 19.000 0.057 0.000 0.822 176 A HN 0.326 nan 8.150 nan 0.000 0.444 177 R N -0.827 119.718 120.500 0.075 0.000 2.073 177 R HA -0.121 4.219 4.340 -0.000 0.000 0.234 177 R C 2.148 178.493 176.300 0.076 0.000 1.134 177 R CA 2.095 58.235 56.100 0.066 0.000 0.952 177 R CB -0.709 29.621 30.300 0.049 0.000 0.850 177 R HN 0.515 nan 8.270 nan 0.000 0.433 178 T N 0.165 114.771 114.554 0.087 0.000 2.746 178 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 178 T C 1.409 176.177 174.700 0.114 0.000 1.039 178 T CA 1.442 63.598 62.100 0.093 0.000 1.142 178 T CB -0.451 68.469 68.868 0.086 0.000 0.866 178 T HN 0.363 nan 8.240 nan 0.000 0.444 179 Y N 2.068 122.391 120.300 0.039 0.000 2.242 179 Y HA 0.064 4.614 4.550 -0.000 0.000 0.291 179 Y C 2.503 178.441 175.900 0.063 0.000 1.137 179 Y CA 0.595 58.722 58.100 0.045 0.000 1.181 179 Y CB -0.737 37.737 38.460 0.024 0.000 0.989 179 Y HN 0.179 nan 8.280 nan 0.000 0.527 180 A N 0.159 122.966 122.820 -0.021 0.000 1.908 180 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 180 A C 2.259 179.790 177.584 -0.090 0.000 1.181 180 A CA 2.001 53.995 52.037 -0.073 0.000 0.627 180 A CB -0.897 18.117 19.000 0.024 0.000 0.818 180 A HN 0.655 nan 8.150 nan 0.000 0.445 181 E N -0.609 119.576 120.200 -0.026 0.000 2.047 181 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 181 E C 1.953 178.546 176.600 -0.013 0.000 0.987 181 E CA 1.352 57.764 56.400 0.021 0.000 0.799 181 E CB -0.233 29.521 29.700 0.091 0.000 0.752 181 E HN 0.433 nan 8.360 nan 0.000 0.449 182 L N 2.158 123.348 121.223 -0.056 0.000 2.012 182 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 182 L C 2.612 179.413 176.870 -0.114 0.000 1.073 182 L CA 2.360 57.165 54.840 -0.057 0.000 0.748 182 L CB -0.624 41.426 42.059 -0.016 0.000 0.891 182 L HN 0.157 nan 8.230 nan 0.000 0.431 183 R N -0.725 119.568 120.500 -0.344 0.000 2.096 183 R HA -0.166 4.174 4.340 -0.000 0.000 0.235 183 R C 1.941 178.212 176.300 -0.048 0.000 1.127 183 R CA 1.774 57.750 56.100 -0.207 0.000 0.968 183 R CB -0.937 29.150 30.300 -0.356 0.000 0.861 183 R HN 0.491 nan 8.270 nan 0.000 0.440 184 E N 0.155 120.323 120.200 -0.053 0.000 2.106 184 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 184 E C 1.699 178.285 176.600 -0.024 0.000 0.984 184 E CA 1.179 57.572 56.400 -0.012 0.000 0.806 184 E CB -0.228 29.476 29.700 0.007 0.000 0.750 184 E HN 0.363 nan 8.360 nan 0.000 0.458 185 Y N 1.454 121.649 120.300 -0.174 0.000 2.165 185 Y HA -0.219 4.331 4.550 -0.000 0.000 0.286 185 Y C 1.852 177.645 175.900 -0.178 0.000 1.155 185 Y CA 1.415 59.345 58.100 -0.284 0.000 1.164 185 Y CB -0.185 37.905 38.460 -0.617 0.000 0.978 185 Y HN -0.045 nan 8.280 nan 0.000 0.513 186 L N -0.758 120.376 121.223 -0.147 0.000 2.056 186 L HA -0.229 4.111 4.340 -0.000 0.000 0.207 186 L C 2.455 179.280 176.870 -0.074 0.000 1.078 186 L CA 1.226 56.019 54.840 -0.078 0.000 0.749 186 L CB -0.695 41.398 42.059 0.057 0.000 0.901 186 L HN 0.257 nan 8.230 nan 0.000 0.433 187 L N -0.355 120.824 121.223 -0.073 0.000 2.083 187 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 187 L C 2.595 179.415 176.870 -0.084 0.000 1.083 187 L CA 1.329 56.142 54.840 -0.045 0.000 0.752 187 L CB -0.964 41.104 42.059 0.016 0.000 0.899 187 L HN 0.317 nan 8.230 nan 0.000 0.433 188 G N -1.508 107.200 108.800 -0.152 0.000 2.421 188 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.217 188 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.217 188 G C 1.699 176.441 174.900 -0.262 0.000 1.143 188 G CA 0.744 45.739 45.100 -0.174 0.000 0.784 188 G HN 0.331 nan 8.290 nan 0.000 0.541 189 S N -0.786 114.654 115.700 -0.433 0.000 2.458 189 S HA 0.159 4.629 4.470 -0.000 0.000 0.223 189 S C -0.021 174.254 174.600 -0.541 0.000 1.019 189 S CA 0.190 58.042 58.200 -0.579 0.000 0.937 189 S CB -0.004 62.638 63.200 -0.931 0.000 0.788 189 S HN 0.338 nan 8.310 nan 0.000 0.511 190 Y N 1.594 121.769 120.300 -0.209 0.000 2.805 190 Y HA 0.349 4.899 4.550 -0.000 0.000 0.339 190 Y C -2.096 173.717 175.900 -0.145 0.000 1.012 190 Y CA -2.694 55.305 58.100 -0.169 0.000 1.262 190 Y CB 0.945 39.285 38.460 -0.201 0.000 1.100 190 Y HN 0.087 nan 8.280 nan 0.000 0.559 191 P HA -0.156 nan 4.420 nan 0.000 0.228 191 P C 0.441 177.739 177.300 -0.003 0.000 1.151 191 P CA 1.181 64.274 63.100 -0.012 0.000 0.770 191 P CB 0.460 32.145 31.700 -0.024 0.000 0.786 192 Q N -1.011 118.791 119.800 0.004 0.000 2.432 192 Q HA 0.075 4.415 4.340 -0.000 0.000 0.205 192 Q C 0.726 176.689 176.000 -0.061 0.000 0.945 192 Q CA 0.273 56.059 55.803 -0.028 0.000 0.924 192 Q CB -0.446 28.267 28.738 -0.042 0.000 1.016 192 Q HN 0.207 nan 8.270 nan 0.000 0.503 193 L N 1.913 123.092 121.223 -0.072 0.000 2.305 193 L HA 0.369 4.709 4.340 -0.000 0.000 0.281 193 L C -0.200 176.670 176.870 0.000 0.000 1.085 193 L CA -0.108 54.651 54.840 -0.135 0.000 0.813 193 L CB 0.575 42.469 42.059 -0.276 0.000 1.157 193 L HN 0.146 nan 8.230 nan 0.000 0.436 194 R N 3.061 123.619 120.500 0.097 0.000 2.799 194 R HA 0.807 5.147 4.340 -0.000 0.000 0.270 194 R C -0.376 176.158 176.300 0.390 0.000 1.010 194 R CA -0.620 55.618 56.100 0.230 0.000 0.916 194 R CB 0.664 31.031 30.300 0.111 0.000 1.228 194 R HN 0.694 nan 8.270 nan 0.000 0.469 195 G N -0.188 108.779 108.800 0.278 0.000 2.554 195 G HA2 0.410 4.370 3.960 -0.000 0.000 0.238 195 G HA3 0.410 4.370 3.960 -0.000 0.000 0.238 195 G C 0.299 175.236 174.900 0.061 0.000 1.259 195 G CA 0.283 45.411 45.100 0.047 0.000 0.843 195 G HN 1.142 nan 8.290 nan 0.000 0.582 196 G N 0.000 108.802 108.800 0.003 0.000 5.446 196 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 196 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 196 G CA 0.000 45.105 45.100 0.009 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925