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 3q2s_1_B DATA FIRST_RESID 21 DATA SEQUENCE GNKYIQQTKP LTLERTINLY PLTNYTFGTK EPLYEKDSSV AARFQRMREE DATA SEQUENCE FDKIGMRRTV EGVLIVHEHR LPHVLLLQLG TTFFKLPGGE LNPGEDEVEG DATA SEQUENCE LKRLMTEILG RQDGXXXXWV IDDCIGNWWR PNFEPPQYPY IPAHITKPKE DATA SEQUENCE HKKLFLVQLQ EKALFAVPKN YKLVAAPLFE LYDNAPGYGP IISSLPQLLS DATA SEQUENCE RFNFIYN 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 21 G HA2 0.000 nan 3.960 nan 0.000 0.244 21 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 21 G C 0.000 174.868 174.900 -0.053 0.000 0.946 21 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 22 N N 0.643 119.289 118.700 -0.091 0.000 2.488 22 N HA 0.427 5.167 4.740 0.001 0.000 0.274 22 N C -0.356 175.041 175.510 -0.188 0.000 1.111 22 N CA -0.267 52.692 53.050 -0.151 0.000 0.974 22 N CB 1.391 39.746 38.487 -0.221 0.000 1.089 22 N HN 0.304 nan 8.380 nan 0.000 0.465 23 K N 1.712 122.024 120.400 -0.148 0.000 2.098 23 K HA 0.276 4.597 4.320 0.001 0.000 0.258 23 K C -0.810 175.690 176.600 -0.167 0.000 0.973 23 K CA -0.581 55.648 56.287 -0.096 0.000 0.898 23 K CB 0.987 33.480 32.500 -0.011 0.000 1.057 23 K HN 0.419 nan 8.250 nan 0.000 0.447 24 Y N 1.097 121.400 120.300 0.005 0.000 2.301 24 Y HA 0.124 4.675 4.550 0.001 0.000 0.325 24 Y C 0.805 176.709 175.900 0.006 0.000 1.203 24 Y CA -0.854 57.249 58.100 0.005 0.000 1.255 24 Y CB 0.589 39.051 38.460 0.005 0.000 1.232 24 Y HN 0.243 nan 8.280 nan 0.000 0.501 25 I N 3.353 124.017 120.570 0.158 0.000 2.505 25 I HA -0.027 4.143 4.170 0.001 0.000 0.287 25 I C 0.236 176.407 176.117 0.090 0.000 1.104 25 I CA -0.383 60.972 61.300 0.092 0.000 1.387 25 I CB -0.126 37.913 38.000 0.066 0.000 1.404 25 I HN 0.668 nan 8.210 nan 0.000 0.528 26 Q N 4.949 124.789 119.800 0.067 0.000 2.354 26 Q HA -0.064 4.277 4.340 0.001 0.000 0.310 26 Q C 0.142 176.165 176.000 0.038 0.000 1.104 26 Q CA 0.413 56.246 55.803 0.049 0.000 0.968 26 Q CB 0.488 29.248 28.738 0.037 0.000 1.251 26 Q HN 0.526 nan 8.270 nan 0.000 0.411 27 Q N 0.636 120.452 119.800 0.027 0.000 2.260 27 Q HA 0.154 4.495 4.340 0.001 0.000 0.238 27 Q C -0.752 175.257 176.000 0.016 0.000 0.948 27 Q CA -0.475 55.339 55.803 0.019 0.000 0.895 27 Q CB 1.085 29.828 28.738 0.009 0.000 1.218 27 Q HN 0.557 nan 8.270 nan 0.000 0.470 28 T N 3.477 118.039 114.554 0.014 0.000 2.867 28 T HA 0.053 4.403 4.350 0.001 0.000 0.297 28 T C -0.343 174.363 174.700 0.009 0.000 0.989 28 T CA 0.357 62.465 62.100 0.013 0.000 1.159 28 T CB 0.195 69.071 68.868 0.014 0.000 0.928 28 T HN 0.331 nan 8.240 nan 0.000 0.538 29 K N 5.144 125.549 120.400 0.009 0.000 2.276 29 K HA 0.225 4.546 4.320 0.001 0.000 0.285 29 K C -2.000 174.603 176.600 0.005 0.000 1.062 29 K CA -1.839 54.451 56.287 0.005 0.000 0.918 29 K CB 0.681 33.183 32.500 0.004 0.000 1.055 29 K HN 0.413 nan 8.250 nan 0.000 0.477 30 P HA -0.079 nan 4.420 nan 0.000 0.262 30 P C 0.710 178.012 177.300 0.003 0.000 1.182 30 P CA -0.205 62.898 63.100 0.004 0.000 0.761 30 P CB 0.570 32.270 31.700 -0.000 0.000 0.795 31 L N 3.112 124.341 121.223 0.011 0.000 2.189 31 L HA -0.146 4.195 4.340 0.001 0.000 0.214 31 L C 2.501 179.373 176.870 0.004 0.000 1.097 31 L CA 2.598 57.448 54.840 0.016 0.000 0.764 31 L CB -2.447 39.630 42.059 0.030 0.000 0.900 31 L HN 0.484 nan 8.230 nan 0.000 0.436 32 T N -3.479 111.074 114.554 -0.002 0.000 2.915 32 T HA -0.117 4.233 4.350 0.001 0.000 0.269 32 T C 1.987 176.665 174.700 -0.037 0.000 1.071 32 T CA 0.800 62.890 62.100 -0.017 0.000 1.132 32 T CB -0.207 68.654 68.868 -0.011 0.000 0.878 32 T HN 0.262 nan 8.240 nan 0.000 0.479 33 L N -0.288 120.917 121.223 -0.029 0.000 2.202 33 L HA 0.354 4.694 4.340 0.001 0.000 0.205 33 L C 0.985 177.829 176.870 -0.044 0.000 1.083 33 L CA 0.601 55.419 54.840 -0.037 0.000 0.790 33 L CB 0.219 42.264 42.059 -0.024 0.000 0.942 33 L HN 0.272 nan 8.230 nan 0.000 0.452 34 E N 0.090 120.271 120.200 -0.031 0.000 2.373 34 E HA 0.254 4.605 4.350 0.001 0.000 0.251 34 E C -0.829 175.763 176.600 -0.012 0.000 0.923 34 E CA -0.449 55.934 56.400 -0.029 0.000 0.798 34 E CB 0.866 30.557 29.700 -0.015 0.000 1.303 34 E HN -0.164 nan 8.360 nan 0.000 0.412 35 R N 2.420 122.914 120.500 -0.011 0.000 2.255 35 R HA 0.507 4.848 4.340 0.001 0.000 0.326 35 R C -1.129 175.205 176.300 0.056 0.000 0.986 35 R CA -0.291 55.846 56.100 0.061 0.000 0.847 35 R CB 1.171 31.568 30.300 0.162 0.000 1.111 35 R HN 0.414 nan 8.270 nan 0.000 0.452 36 T N 5.835 120.400 114.554 0.020 0.000 2.756 36 T HA 0.480 4.831 4.350 0.001 0.000 0.290 36 T C -0.358 174.311 174.700 -0.053 0.000 0.985 36 T CA -0.452 61.631 62.100 -0.028 0.000 0.955 36 T CB 0.496 69.357 68.868 -0.012 0.000 0.930 36 T HN 0.269 nan 8.240 nan 0.000 0.451 37 I N 3.725 124.221 120.570 -0.123 0.000 2.433 37 I HA 0.360 4.530 4.170 0.001 0.000 0.292 37 I C 0.077 176.173 176.117 -0.036 0.000 1.001 37 I CA -1.029 60.208 61.300 -0.105 0.000 1.119 37 I CB 1.849 39.714 38.000 -0.226 0.000 1.289 37 I HN 0.485 nan 8.210 nan 0.000 0.438 38 N N 6.715 125.357 118.700 -0.096 0.000 2.422 38 N HA 0.450 5.191 4.740 0.001 0.000 0.264 38 N C -0.795 174.451 175.510 -0.439 0.000 1.063 38 N CA -0.193 52.710 53.050 -0.246 0.000 0.959 38 N CB 1.318 39.663 38.487 -0.237 0.000 1.087 38 N HN 0.413 nan 8.380 nan 0.000 0.483 39 L N 2.992 123.923 121.223 -0.487 0.000 2.334 39 L HA 0.503 4.843 4.340 0.001 0.000 0.276 39 L C -0.875 175.806 176.870 -0.314 0.000 1.014 39 L CA -0.878 53.714 54.840 -0.413 0.000 0.815 39 L CB 0.981 42.792 42.059 -0.412 0.000 1.268 39 L HN 0.365 nan 8.230 nan 0.000 0.428 40 Y N 0.989 121.478 120.300 0.314 0.000 2.524 40 Y HA 0.465 5.016 4.550 0.001 0.000 0.344 40 Y C -2.238 173.787 175.900 0.209 0.000 1.012 40 Y CA -3.146 55.149 58.100 0.325 0.000 1.068 40 Y CB 0.911 39.525 38.460 0.257 0.000 1.249 40 Y HN 0.363 nan 8.280 nan 0.000 0.468 41 P HA -0.107 nan 4.420 nan 0.000 0.263 41 P C 0.836 178.164 177.300 0.047 0.000 1.175 41 P CA 0.181 63.153 63.100 -0.214 0.000 0.761 41 P CB 0.546 32.194 31.700 -0.086 0.000 0.794 42 L N 3.343 124.518 121.223 -0.079 0.000 2.465 42 L HA -0.040 4.300 4.340 0.001 0.000 0.224 42 L C 1.330 178.310 176.870 0.184 0.000 1.145 42 L CA 2.258 57.149 54.840 0.086 0.000 0.834 42 L CB -2.671 39.309 42.059 -0.132 0.000 0.944 42 L HN 0.350 nan 8.230 nan 0.000 0.451 43 T N -3.474 111.107 114.554 0.045 0.000 3.085 43 T HA -0.021 4.329 4.350 0.001 0.000 0.263 43 T C 1.432 176.121 174.700 -0.019 0.000 1.127 43 T CA 0.793 62.903 62.100 0.018 0.000 1.103 43 T CB -0.569 68.279 68.868 -0.035 0.000 0.921 43 T HN 0.278 nan 8.240 nan 0.000 0.510 44 N N 0.650 119.300 118.700 -0.083 0.000 2.453 44 N HA 0.077 4.817 4.740 0.001 0.000 0.183 44 N C -0.680 174.547 175.510 -0.472 0.000 1.041 44 N CA 0.608 53.435 53.050 -0.371 0.000 0.900 44 N CB -0.260 37.822 38.487 -0.676 0.000 0.961 44 N HN 0.608 nan 8.380 nan 0.000 0.443 45 Y N -1.173 119.127 120.300 0.000 0.000 2.352 45 Y HA 0.537 5.088 4.550 0.001 0.000 0.339 45 Y C 0.607 176.555 175.900 0.080 0.000 0.992 45 Y CA -0.719 57.394 58.100 0.021 0.000 1.100 45 Y CB 1.941 40.496 38.460 0.157 0.000 1.192 45 Y HN -0.326 nan 8.280 nan 0.000 0.458 46 T N 3.627 118.279 114.554 0.164 0.000 2.841 46 T HA 0.699 5.049 4.350 0.001 0.000 0.296 46 T C -1.743 173.122 174.700 0.276 0.000 1.166 46 T CA -0.690 61.521 62.100 0.186 0.000 1.007 46 T CB 0.754 69.623 68.868 0.002 0.000 1.253 46 T HN 0.423 nan 8.240 nan 0.000 0.511 47 F N -0.140 119.897 119.950 0.144 0.000 2.563 47 F HA 0.866 5.394 4.527 0.001 0.000 0.316 47 F C -0.153 175.706 175.800 0.098 0.000 1.076 47 F CA -1.182 56.922 58.000 0.173 0.000 0.921 47 F CB 1.350 40.471 39.000 0.201 0.000 1.209 47 F HN 0.640 nan 8.300 nan 0.000 0.462 48 G N 1.448 110.317 108.800 0.115 0.000 2.502 48 G HA2 0.433 4.393 3.960 0.001 0.000 0.311 48 G HA3 0.433 4.393 3.960 0.001 0.000 0.311 48 G C -0.538 174.482 174.900 0.200 0.000 1.270 48 G CA -0.699 44.409 45.100 0.012 0.000 0.948 48 G HN 1.033 nan 8.290 nan 0.000 0.487 49 T N 0.599 115.286 114.554 0.223 0.000 2.903 49 T HA 0.222 4.573 4.350 0.001 0.000 0.299 49 T C 0.542 175.325 174.700 0.140 0.000 1.041 49 T CA 0.588 62.830 62.100 0.236 0.000 1.138 49 T CB 0.075 69.045 68.868 0.171 0.000 1.040 49 T HN 0.858 nan 8.240 nan 0.000 0.524 50 K N 2.856 123.333 120.400 0.127 0.000 2.372 50 K HA 0.592 4.912 4.320 0.001 0.000 0.251 50 K C -0.725 175.905 176.600 0.050 0.000 1.055 50 K CA -1.170 55.165 56.287 0.081 0.000 0.879 50 K CB 0.890 33.442 32.500 0.088 0.000 1.384 50 K HN 0.329 nan 8.250 nan 0.000 0.465 51 E N 2.451 122.665 120.200 0.024 0.000 2.558 51 E HA 0.033 4.384 4.350 0.001 0.000 0.255 51 E C -2.042 174.542 176.600 -0.027 0.000 0.968 51 E CA -1.232 55.160 56.400 -0.012 0.000 0.939 51 E CB 0.005 29.692 29.700 -0.022 0.000 0.921 51 E HN 0.425 nan 8.360 nan 0.000 0.477 52 P HA 0.075 nan 4.420 nan 0.000 0.271 52 P C -0.412 176.782 177.300 -0.176 0.000 1.220 52 P CA -0.256 62.785 63.100 -0.097 0.000 0.768 52 P CB 0.642 32.248 31.700 -0.156 0.000 0.848 53 L N 4.933 126.139 121.223 -0.029 0.000 2.257 53 L HA 0.283 4.623 4.340 0.001 0.000 0.290 53 L C 0.722 177.623 176.870 0.051 0.000 1.044 53 L CA -0.639 54.193 54.840 -0.014 0.000 0.810 53 L CB -0.483 41.623 42.059 0.079 0.000 1.193 53 L HN 0.353 nan 8.230 nan 0.000 0.425 54 Y N 1.486 121.815 120.300 0.048 0.000 2.279 54 Y HA 0.132 4.682 4.550 0.001 0.000 0.350 54 Y C 0.942 176.864 175.900 0.035 0.000 1.288 54 Y CA -0.326 57.782 58.100 0.013 0.000 1.547 54 Y CB 0.349 38.803 38.460 -0.011 0.000 1.381 54 Y HN 0.471 nan 8.280 nan 0.000 0.630 55 E N 0.183 120.497 120.200 0.190 0.000 2.204 55 E HA 0.222 4.573 4.350 0.001 0.000 0.276 55 E C 0.497 177.133 176.600 0.061 0.000 0.974 55 E CA -0.484 55.974 56.400 0.096 0.000 0.815 55 E CB 1.450 31.171 29.700 0.036 0.000 1.119 55 E HN 0.478 nan 8.360 nan 0.000 0.393 56 K N 2.341 122.767 120.400 0.044 0.000 2.209 56 K HA -0.047 4.273 4.320 0.001 0.000 0.204 56 K C -0.322 176.276 176.600 -0.002 0.000 1.048 56 K CA 1.073 57.376 56.287 0.026 0.000 0.940 56 K CB 0.211 32.724 32.500 0.021 0.000 0.729 56 K HN 0.555 nan 8.250 nan 0.000 0.451 57 D N -0.546 119.843 120.400 -0.018 0.000 2.210 57 D HA 0.058 4.699 4.640 0.001 0.000 0.249 57 D C 0.280 176.550 176.300 -0.051 0.000 1.062 57 D CA -0.085 53.892 54.000 -0.038 0.000 0.891 57 D CB 2.067 42.833 40.800 -0.057 0.000 1.186 57 D HN 0.042 nan 8.370 nan 0.000 0.432 58 S N 0.547 116.214 115.700 -0.054 0.000 2.384 58 S HA -0.011 4.460 4.470 0.001 0.000 0.217 58 S C 1.257 175.816 174.600 -0.069 0.000 1.041 58 S CA 0.040 58.198 58.200 -0.071 0.000 0.948 58 S CB 0.127 63.288 63.200 -0.065 0.000 0.872 58 S HN 0.654 nan 8.310 nan 0.000 0.512 59 S N 0.685 116.357 115.700 -0.047 0.000 2.677 59 S HA 0.444 4.914 4.470 0.001 0.000 0.290 59 S C 1.066 175.653 174.600 -0.021 0.000 1.124 59 S CA -0.573 57.606 58.200 -0.035 0.000 1.017 59 S CB 0.645 63.833 63.200 -0.020 0.000 1.215 59 S HN 0.011 nan 8.310 nan 0.000 0.524 60 V N 0.310 120.226 119.914 0.003 0.000 3.041 60 V HA 0.216 4.337 4.120 0.001 0.000 0.260 60 V C 1.929 178.074 176.094 0.084 0.000 1.105 60 V CA 1.387 63.707 62.300 0.034 0.000 1.125 60 V CB -0.986 30.867 31.823 0.050 0.000 0.730 60 V HN 0.931 nan 8.190 nan 0.000 0.479 61 A N -0.762 122.107 122.820 0.081 0.000 2.508 61 A HA 0.689 5.010 4.320 0.001 0.000 0.257 61 A C 1.854 179.496 177.584 0.097 0.000 1.226 61 A CA 0.657 52.781 52.037 0.144 0.000 0.947 61 A CB 0.113 19.184 19.000 0.117 0.000 1.079 61 A HN 0.382 nan 8.150 nan 0.000 0.531 62 A N 0.996 123.836 122.820 0.033 0.000 2.081 62 A HA 0.022 4.342 4.320 0.001 0.000 0.214 62 A C 2.089 179.663 177.584 -0.016 0.000 1.158 62 A CA 0.967 53.008 52.037 0.007 0.000 0.724 62 A CB -0.335 18.656 19.000 -0.015 0.000 0.826 62 A HN 0.628 nan 8.150 nan 0.000 0.463 63 R N -1.776 118.681 120.500 -0.072 0.000 2.090 63 R HA 0.024 4.365 4.340 0.001 0.000 0.228 63 R C 1.347 177.535 176.300 -0.186 0.000 1.110 63 R CA 1.572 57.565 56.100 -0.178 0.000 0.973 63 R CB -0.623 29.484 30.300 -0.322 0.000 0.869 63 R HN 0.321 nan 8.270 nan 0.000 0.440 64 F N 1.737 121.710 119.950 0.038 0.000 2.335 64 F HA 0.070 4.598 4.527 0.001 0.000 0.296 64 F C 2.793 178.554 175.800 -0.064 0.000 1.091 64 F CA 0.927 58.949 58.000 0.036 0.000 1.399 64 F CB -0.459 38.579 39.000 0.063 0.000 1.067 64 F HN 0.093 nan 8.300 nan 0.000 0.520 65 Q N 0.698 120.564 119.800 0.109 0.000 2.170 65 Q HA -0.234 4.107 4.340 0.001 0.000 0.203 65 Q C 2.401 178.398 176.000 -0.005 0.000 0.976 65 Q CA 1.551 57.363 55.803 0.016 0.000 0.858 65 Q CB -0.051 28.698 28.738 0.018 0.000 0.907 65 Q HN 0.371 nan 8.270 nan 0.000 0.433 66 R N -0.412 120.094 120.500 0.011 0.000 2.100 66 R HA -0.018 4.323 4.340 0.001 0.000 0.220 66 R C 2.301 178.629 176.300 0.047 0.000 1.091 66 R CA 0.918 57.027 56.100 0.015 0.000 0.986 66 R CB -0.108 30.194 30.300 0.003 0.000 0.888 66 R HN 0.316 nan 8.270 nan 0.000 0.444 67 M N 0.340 119.986 119.600 0.075 0.000 2.067 67 M HA -0.174 4.306 4.480 0.001 0.000 0.260 67 M C 2.094 178.495 176.300 0.168 0.000 1.069 67 M CA 1.711 57.130 55.300 0.199 0.000 1.117 67 M CB -0.029 32.794 32.600 0.373 0.000 1.334 67 M HN 0.095 nan 8.290 nan 0.000 0.407 68 R N 0.092 120.460 120.500 -0.220 0.000 2.097 68 R HA -0.205 4.136 4.340 0.001 0.000 0.236 68 R C 2.042 178.326 176.300 -0.026 0.000 1.135 68 R CA 2.228 58.046 56.100 -0.469 0.000 0.934 68 R CB -0.842 29.098 30.300 -0.599 0.000 0.846 68 R HN 0.569 nan 8.270 nan 0.000 0.431 69 E N 0.540 120.734 120.200 -0.011 0.000 2.070 69 E HA -0.233 4.118 4.350 0.001 0.000 0.197 69 E C 2.042 178.693 176.600 0.086 0.000 1.004 69 E CA 1.501 57.922 56.400 0.036 0.000 0.805 69 E CB -0.065 29.646 29.700 0.019 0.000 0.744 69 E HN 0.486 nan 8.360 nan 0.000 0.451 70 E N 0.086 120.358 120.200 0.119 0.000 2.072 70 E HA -0.151 4.199 4.350 0.001 0.000 0.190 70 E C 1.901 178.608 176.600 0.179 0.000 0.982 70 E CA 0.583 57.061 56.400 0.130 0.000 0.803 70 E CB -0.218 29.562 29.700 0.133 0.000 0.755 70 E HN 0.169 nan 8.360 nan 0.000 0.453 71 F N 2.441 122.479 119.950 0.146 0.000 2.202 71 F HA -0.244 4.284 4.527 0.001 0.000 0.301 71 F C 1.707 177.592 175.800 0.142 0.000 1.082 71 F CA 1.441 59.556 58.000 0.192 0.000 1.313 71 F CB 0.070 39.286 39.000 0.360 0.000 1.024 71 F HN -0.071 nan 8.300 nan 0.000 0.495 72 D N 0.490 121.004 120.400 0.189 0.000 2.084 72 D HA -0.173 4.467 4.640 0.001 0.000 0.196 72 D C 2.150 178.441 176.300 -0.016 0.000 0.985 72 D CA 2.008 56.057 54.000 0.082 0.000 0.826 72 D CB -0.177 40.687 40.800 0.107 0.000 0.978 72 D HN 0.462 nan 8.370 nan 0.000 0.456 73 K N 0.161 120.564 120.400 0.004 0.000 2.067 73 K HA 0.092 4.413 4.320 0.001 0.000 0.203 73 K C 2.362 178.941 176.600 -0.036 0.000 1.048 73 K CA 0.635 56.915 56.287 -0.012 0.000 0.954 73 K CB -0.156 32.349 32.500 0.008 0.000 0.737 73 K HN 0.117 nan 8.250 nan 0.000 0.444 74 I N 1.040 121.595 120.570 -0.024 0.000 2.339 74 I HA 0.052 4.223 4.170 0.001 0.000 0.245 74 I C 1.167 177.230 176.117 -0.090 0.000 1.096 74 I CA 0.795 62.080 61.300 -0.025 0.000 1.408 74 I CB -0.551 37.463 38.000 0.024 0.000 1.092 74 I HN 0.508 nan 8.210 nan 0.000 0.423 75 G N 1.046 109.728 108.800 -0.196 0.000 2.498 75 G HA2 -0.186 3.774 3.960 0.001 0.000 0.651 75 G HA3 -0.186 3.774 3.960 0.001 0.000 0.651 75 G C -0.267 174.557 174.900 -0.126 0.000 1.284 75 G CA -0.397 44.432 45.100 -0.452 0.000 0.950 75 G HN 0.182 nan 8.290 nan 0.000 0.511 76 M N 0.620 120.243 119.600 0.039 0.000 2.226 76 M HA 0.086 4.566 4.480 0.001 0.000 0.352 76 M C 1.010 177.493 176.300 0.306 0.000 1.226 76 M CA 0.367 55.965 55.300 0.497 0.000 0.943 76 M CB 0.180 33.036 32.600 0.427 0.000 1.805 76 M HN 0.710 nan 8.290 nan 0.000 0.465 77 R N 4.728 125.417 120.500 0.315 0.000 2.490 77 R HA 0.243 4.583 4.340 0.001 0.000 0.280 77 R C -0.941 175.452 176.300 0.155 0.000 1.077 77 R CA -0.082 56.139 56.100 0.200 0.000 1.065 77 R CB 0.649 31.058 30.300 0.182 0.000 1.003 77 R HN 0.739 nan 8.270 nan 0.000 0.470 78 R N 2.912 123.469 120.500 0.094 0.000 2.310 78 R HA 0.230 4.571 4.340 0.001 0.000 0.316 78 R C -0.871 175.420 176.300 -0.015 0.000 1.004 78 R CA -0.491 55.630 56.100 0.035 0.000 0.900 78 R CB 2.009 32.332 30.300 0.037 0.000 1.152 78 R HN 0.573 nan 8.270 nan 0.000 0.513 79 T N 2.101 116.626 114.554 -0.048 0.000 2.928 79 T HA 0.469 4.820 4.350 0.001 0.000 0.284 79 T C -0.064 174.590 174.700 -0.078 0.000 1.008 79 T CA -0.606 61.462 62.100 -0.053 0.000 1.057 79 T CB 1.566 70.404 68.868 -0.049 0.000 1.018 79 T HN 0.371 nan 8.240 nan 0.000 0.493 80 V N -0.052 119.837 119.914 -0.041 0.000 2.925 80 V HA 0.794 4.914 4.120 0.001 0.000 0.311 80 V C -1.165 174.923 176.094 -0.009 0.000 1.104 80 V CA -1.039 61.272 62.300 0.018 0.000 0.954 80 V CB 2.171 34.047 31.823 0.087 0.000 1.022 80 V HN 0.900 nan 8.190 nan 0.000 0.427 81 E N 1.876 122.089 120.200 0.021 0.000 2.317 81 E HA 0.710 5.060 4.350 0.001 0.000 0.270 81 E C -0.450 176.156 176.600 0.009 0.000 0.885 81 E CA -0.750 55.627 56.400 -0.038 0.000 0.760 81 E CB 2.582 32.231 29.700 -0.086 0.000 1.227 81 E HN 1.147 nan 8.360 nan 0.000 0.434 82 G N 0.703 109.453 108.800 -0.083 0.000 2.372 82 G HA2 0.474 4.434 3.960 0.001 0.000 0.323 82 G HA3 0.474 4.434 3.960 0.001 0.000 0.323 82 G C -0.727 174.108 174.900 -0.108 0.000 1.152 82 G CA -0.416 44.626 45.100 -0.097 0.000 0.906 82 G HN 0.247 nan 8.290 nan 0.000 0.460 83 V N 3.264 123.141 119.914 -0.062 0.000 2.350 83 V HA 0.341 4.462 4.120 0.001 0.000 0.276 83 V C -0.548 175.498 176.094 -0.080 0.000 1.028 83 V CA -0.593 61.665 62.300 -0.070 0.000 0.860 83 V CB 0.949 32.754 31.823 -0.030 0.000 0.990 83 V HN 0.501 nan 8.190 nan 0.000 0.453 84 L N 7.000 128.158 121.223 -0.108 0.000 2.298 84 L HA 0.582 4.922 4.340 0.001 0.000 0.284 84 L C -0.214 176.587 176.870 -0.114 0.000 1.013 84 L CA 0.061 54.843 54.840 -0.096 0.000 0.824 84 L CB 1.327 43.319 42.059 -0.111 0.000 1.221 84 L HN 0.433 nan 8.230 nan 0.000 0.418 85 I N 4.099 124.601 120.570 -0.114 0.000 2.377 85 I HA 0.647 4.817 4.170 0.001 0.000 0.293 85 I C 0.197 176.207 176.117 -0.178 0.000 0.987 85 I CA -0.914 60.289 61.300 -0.161 0.000 1.185 85 I CB 1.771 39.630 38.000 -0.234 0.000 1.341 85 I HN 0.439 nan 8.210 nan 0.000 0.455 86 V N 2.521 122.340 119.914 -0.159 0.000 3.182 86 V HA 0.741 4.862 4.120 0.001 0.000 0.311 86 V C -1.073 175.030 176.094 0.016 0.000 1.221 86 V CA -0.557 61.675 62.300 -0.115 0.000 1.060 86 V CB 1.924 33.621 31.823 -0.210 0.000 1.164 86 V HN 0.956 nan 8.190 nan 0.000 0.466 87 H N -1.287 117.776 119.070 -0.013 0.000 2.996 87 H HA 0.856 5.413 4.556 0.001 0.000 0.368 87 H C -1.165 174.169 175.328 0.010 0.000 1.185 87 H CA -0.296 55.795 56.048 0.073 0.000 1.160 87 H CB 1.940 31.795 29.762 0.155 0.000 1.820 87 H HN 1.017 nan 8.280 nan 0.000 0.547 88 E N 1.635 121.837 120.200 0.005 0.000 2.343 88 E HA 0.244 4.595 4.350 0.001 0.000 0.278 88 E C -0.945 175.766 176.600 0.185 0.000 0.910 88 E CA -0.925 55.391 56.400 -0.140 0.000 0.757 88 E CB 0.992 30.496 29.700 -0.327 0.000 1.218 88 E HN 1.018 nan 8.360 nan 0.000 0.435 89 H N 2.657 121.819 119.070 0.153 0.000 2.820 89 H HA -0.166 4.391 4.556 0.001 0.000 0.295 89 H C -0.118 175.275 175.328 0.108 0.000 1.187 89 H CA 0.918 57.044 56.048 0.130 0.000 1.144 89 H CB -0.860 28.982 29.762 0.133 0.000 1.354 89 H HN 0.534 nan 8.280 nan 0.000 0.395 90 R N -2.211 118.392 120.500 0.172 0.000 3.776 90 R HA -0.127 4.213 4.340 0.001 0.000 0.312 90 R C -0.654 175.568 176.300 -0.129 0.000 1.181 90 R CA 0.902 56.876 56.100 -0.211 0.000 0.836 90 R CB -1.699 28.445 30.300 -0.260 0.000 1.324 90 R HN 0.536 nan 8.270 nan 0.000 0.501 91 L N 0.787 122.148 121.223 0.231 0.000 2.438 91 L HA 0.452 4.792 4.340 0.001 0.000 0.270 91 L C -2.276 174.786 176.870 0.319 0.000 0.972 91 L CA -1.828 53.155 54.840 0.238 0.000 0.831 91 L CB 2.757 44.914 42.059 0.164 0.000 1.273 91 L HN -0.267 nan 8.230 nan 0.000 0.405 92 P HA 0.105 nan 4.420 nan 0.000 0.265 92 P C -1.382 175.872 177.300 -0.077 0.000 1.193 92 P CA 0.281 63.360 63.100 -0.035 0.000 0.765 92 P CB 0.369 31.910 31.700 -0.265 0.000 0.823 93 H N 0.089 119.075 119.070 -0.141 0.000 2.572 93 H HA 0.501 5.058 4.556 0.001 0.000 0.359 93 H C -0.549 174.680 175.328 -0.165 0.000 1.134 93 H CA -0.790 55.168 56.048 -0.151 0.000 1.187 93 H CB 1.225 30.925 29.762 -0.104 0.000 1.597 93 H HN 0.026 nan 8.280 nan 0.000 0.524 94 V N 3.981 123.850 119.914 -0.075 0.000 2.483 94 V HA 0.197 4.318 4.120 0.001 0.000 0.295 94 V C -0.039 176.009 176.094 -0.077 0.000 1.035 94 V CA -0.827 61.414 62.300 -0.099 0.000 0.896 94 V CB 1.440 33.184 31.823 -0.131 0.000 0.986 94 V HN 0.559 nan 8.190 nan 0.000 0.447 95 L N 6.379 127.544 121.223 -0.096 0.000 2.325 95 L HA 0.388 4.729 4.340 0.001 0.000 0.284 95 L C -0.298 176.521 176.870 -0.084 0.000 1.089 95 L CA 0.141 54.921 54.840 -0.100 0.000 0.836 95 L CB 0.074 42.027 42.059 -0.176 0.000 1.184 95 L HN 0.417 nan 8.230 nan 0.000 0.444 96 L N 4.468 125.687 121.223 -0.007 0.000 2.352 96 L HA 0.576 4.916 4.340 0.001 0.000 0.269 96 L C -0.258 176.640 176.870 0.046 0.000 1.034 96 L CA -0.798 54.083 54.840 0.068 0.000 0.806 96 L CB 1.937 44.165 42.059 0.281 0.000 1.244 96 L HN 0.451 nan 8.230 nan 0.000 0.447 97 L N 2.061 123.295 121.223 0.019 0.000 2.305 97 L HA 0.432 4.773 4.340 0.001 0.000 0.284 97 L C -0.321 176.556 176.870 0.012 0.000 1.013 97 L CA -0.575 54.254 54.840 -0.019 0.000 0.819 97 L CB 1.535 43.498 42.059 -0.161 0.000 1.227 97 L HN 0.647 nan 8.230 nan 0.000 0.417 98 Q N 2.515 122.260 119.800 -0.092 0.000 2.241 98 Q HA 0.651 4.992 4.340 0.001 0.000 0.262 98 Q C -0.795 175.174 176.000 -0.052 0.000 1.014 98 Q CA -0.913 54.687 55.803 -0.339 0.000 0.885 98 Q CB 2.136 30.294 28.738 -0.968 0.000 1.311 98 Q HN 0.396 nan 8.270 nan 0.000 0.461 99 L N 0.193 121.357 121.223 -0.099 0.000 3.414 99 L HA 0.486 4.827 4.340 0.001 0.000 0.172 99 L C 1.207 177.966 176.870 -0.184 0.000 1.268 99 L CA 0.666 55.388 54.840 -0.197 0.000 0.871 99 L CB -1.673 40.169 42.059 -0.363 0.000 1.470 99 L HN 0.811 nan 8.230 nan 0.000 0.600 100 G N 0.112 108.815 108.800 -0.163 0.000 2.590 100 G HA2 0.283 4.243 3.960 0.001 0.000 0.276 100 G HA3 0.283 4.243 3.960 0.001 0.000 0.276 100 G C 0.629 175.461 174.900 -0.115 0.000 1.337 100 G CA 0.615 45.645 45.100 -0.116 0.000 1.030 100 G HN 0.551 nan 8.290 nan 0.000 0.534 101 T N -3.560 110.955 114.554 -0.065 0.000 3.188 101 T HA 0.177 4.527 4.350 0.001 0.000 0.250 101 T C 1.266 175.969 174.700 0.005 0.000 1.077 101 T CA 0.866 62.943 62.100 -0.038 0.000 0.967 101 T CB -0.069 68.801 68.868 0.003 0.000 1.006 101 T HN 0.728 nan 8.240 nan 0.000 0.552 102 T N -2.066 112.485 114.554 -0.005 0.000 3.209 102 T HA 0.424 4.775 4.350 0.001 0.000 0.295 102 T C -0.498 174.264 174.700 0.103 0.000 0.977 102 T CA -0.667 61.471 62.100 0.064 0.000 0.922 102 T CB -0.395 68.504 68.868 0.052 0.000 1.152 102 T HN 0.274 nan 8.240 nan 0.000 0.527 103 F N 1.727 121.549 119.950 -0.214 0.000 2.507 103 F HA 0.719 5.246 4.527 0.001 0.000 0.328 103 F C -1.976 173.589 175.800 -0.391 0.000 1.136 103 F CA -1.763 56.135 58.000 -0.171 0.000 0.930 103 F CB 1.319 40.238 39.000 -0.135 0.000 1.166 103 F HN 0.057 nan 8.300 nan 0.000 0.436 104 F N 5.415 125.098 119.950 -0.445 0.000 2.539 104 F HA 0.457 4.984 4.527 0.001 0.000 0.318 104 F C -0.663 174.922 175.800 -0.359 0.000 1.135 104 F CA -0.832 57.029 58.000 -0.230 0.000 0.915 104 F CB 2.072 41.025 39.000 -0.079 0.000 1.176 104 F HN 0.376 nan 8.300 nan 0.000 0.440 105 K N 3.949 124.323 120.400 -0.043 0.000 2.375 105 K HA 0.759 5.079 4.320 0.001 0.000 0.249 105 K C -1.647 174.914 176.600 -0.065 0.000 0.942 105 K CA -0.768 55.467 56.287 -0.086 0.000 0.806 105 K CB 2.035 34.530 32.500 -0.008 0.000 1.227 105 K HN 0.665 nan 8.250 nan 0.000 0.430 106 L N 2.943 124.106 121.223 -0.100 0.000 2.436 106 L HA 0.370 4.711 4.340 0.001 0.000 0.265 106 L C -1.873 174.911 176.870 -0.144 0.000 1.168 106 L CA -2.223 52.545 54.840 -0.119 0.000 0.815 106 L CB 0.602 42.587 42.059 -0.124 0.000 1.109 106 L HN 0.618 nan 8.230 nan 0.000 0.462 107 P HA 0.248 nan 4.420 nan 0.000 0.271 107 P C -0.141 177.051 177.300 -0.180 0.000 1.220 107 P CA 0.237 63.213 63.100 -0.206 0.000 0.768 107 P CB 1.251 32.795 31.700 -0.259 0.000 0.848 108 G N 0.837 109.545 108.800 -0.154 0.000 2.344 108 G HA2 0.554 4.514 3.960 0.001 0.000 0.282 108 G HA3 0.554 4.514 3.960 0.001 0.000 0.282 108 G C -0.913 173.932 174.900 -0.092 0.000 1.281 108 G CA 0.142 45.167 45.100 -0.124 0.000 0.877 108 G HN 0.788 nan 8.290 nan 0.000 0.494 109 G N -1.391 107.367 108.800 -0.070 0.000 2.327 109 G HA2 0.535 4.495 3.960 0.001 0.000 0.291 109 G HA3 0.535 4.495 3.960 0.001 0.000 0.291 109 G C -1.257 173.622 174.900 -0.035 0.000 1.290 109 G CA -0.261 44.811 45.100 -0.048 0.000 0.857 109 G HN 0.788 nan 8.290 nan 0.000 0.520 110 E N -0.160 120.029 120.200 -0.019 0.000 2.413 110 E HA 0.382 4.733 4.350 0.001 0.000 0.263 110 E C 0.348 176.944 176.600 -0.007 0.000 1.015 110 E CA 0.096 56.494 56.400 -0.004 0.000 0.916 110 E CB 0.912 30.618 29.700 0.011 0.000 0.947 110 E HN 0.388 nan 8.360 nan 0.000 0.440 111 L N 2.455 123.677 121.223 -0.001 0.000 2.439 111 L HA 0.238 4.578 4.340 0.001 0.000 0.259 111 L C 0.444 177.320 176.870 0.010 0.000 1.129 111 L CA -0.894 53.944 54.840 -0.002 0.000 0.803 111 L CB 0.537 42.595 42.059 -0.002 0.000 1.161 111 L HN 0.489 nan 8.230 nan 0.000 0.462 112 N N 0.870 119.575 118.700 0.008 0.000 2.530 112 N HA 0.257 4.997 4.740 0.001 0.000 0.277 112 N C -2.418 173.103 175.510 0.018 0.000 1.168 112 N CA -1.541 51.517 53.050 0.013 0.000 0.979 112 N CB 0.428 38.921 38.487 0.010 0.000 1.141 112 N HN 0.237 nan 8.380 nan 0.000 0.459 113 P HA 0.043 nan 4.420 nan 0.000 0.260 113 P C 0.724 178.035 177.300 0.018 0.000 1.185 113 P CA 0.814 63.926 63.100 0.021 0.000 0.763 113 P CB 0.084 31.794 31.700 0.017 0.000 0.776 114 G N 1.928 110.741 108.800 0.022 0.000 2.159 114 G HA2 -0.270 3.690 3.960 0.001 0.000 0.256 114 G HA3 -0.270 3.690 3.960 0.001 0.000 0.256 114 G C 0.125 175.035 174.900 0.017 0.000 0.977 114 G CA -0.094 45.018 45.100 0.020 0.000 0.652 114 G HN 0.609 nan 8.290 nan 0.000 0.531 115 E N 0.601 120.810 120.200 0.015 0.000 2.331 115 E HA 0.437 4.787 4.350 0.001 0.000 0.272 115 E C 0.040 176.642 176.600 0.004 0.000 1.036 115 E CA -0.536 55.868 56.400 0.006 0.000 0.864 115 E CB 0.482 30.183 29.700 0.001 0.000 1.035 115 E HN 0.229 nan 8.360 nan 0.000 0.408 116 D N 2.887 123.285 120.400 -0.004 0.000 2.414 116 D HA -0.044 4.597 4.640 0.001 0.000 0.242 116 D C 0.756 177.033 176.300 -0.039 0.000 1.129 116 D CA 0.396 54.390 54.000 -0.011 0.000 0.885 116 D CB 0.921 41.712 40.800 -0.014 0.000 1.198 116 D HN 0.480 nan 8.370 nan 0.000 0.437 117 E N 1.548 121.727 120.200 -0.034 0.000 2.013 117 E HA -0.219 4.131 4.350 0.001 0.000 0.202 117 E C 1.963 178.418 176.600 -0.241 0.000 1.018 117 E CA 1.542 57.895 56.400 -0.078 0.000 0.834 117 E CB -0.063 29.652 29.700 0.026 0.000 0.770 117 E HN 0.379 nan 8.360 nan 0.000 0.459 118 V N 1.333 121.070 119.914 -0.294 0.000 2.237 118 V HA -0.268 3.853 4.120 0.001 0.000 0.245 118 V C 2.155 178.127 176.094 -0.204 0.000 1.046 118 V CA 2.023 64.105 62.300 -0.365 0.000 1.007 118 V CB -0.652 31.012 31.823 -0.266 0.000 0.638 118 V HN 0.269 nan 8.190 nan 0.000 0.445 119 E N 0.362 120.496 120.200 -0.110 0.000 2.108 119 E HA -0.269 4.082 4.350 0.001 0.000 0.203 119 E C 2.284 178.848 176.600 -0.060 0.000 1.022 119 E CA 1.589 57.956 56.400 -0.055 0.000 0.823 119 E CB -0.608 29.075 29.700 -0.028 0.000 0.744 119 E HN 0.665 nan 8.360 nan 0.000 0.456 120 G N 1.229 109.983 108.800 -0.077 0.000 2.440 120 G HA2 -0.262 3.699 3.960 0.001 0.000 0.218 120 G HA3 -0.262 3.699 3.960 0.001 0.000 0.218 120 G C 1.504 176.342 174.900 -0.103 0.000 1.154 120 G CA 0.639 45.698 45.100 -0.070 0.000 0.767 120 G HN 0.118 nan 8.290 nan 0.000 0.552 121 L N 0.923 122.041 121.223 -0.175 0.000 1.989 121 L HA -0.017 4.323 4.340 0.001 0.000 0.211 121 L C 2.767 179.498 176.870 -0.231 0.000 1.071 121 L CA 2.035 56.735 54.840 -0.233 0.000 0.749 121 L CB -0.813 41.023 42.059 -0.372 0.000 0.890 121 L HN 0.190 nan 8.230 nan 0.000 0.431 122 K N -0.785 119.514 120.400 -0.168 0.000 2.074 122 K HA -0.270 4.051 4.320 0.001 0.000 0.209 122 K C 2.217 178.854 176.600 0.062 0.000 1.048 122 K CA 1.916 58.186 56.287 -0.028 0.000 0.926 122 K CB -0.413 32.185 32.500 0.163 0.000 0.713 122 K HN 0.363 nan 8.250 nan 0.000 0.444 123 R N 1.376 121.889 120.500 0.023 0.000 2.105 123 R HA -0.153 4.187 4.340 0.001 0.000 0.239 123 R C 2.060 178.369 176.300 0.016 0.000 1.135 123 R CA 1.321 57.443 56.100 0.038 0.000 0.967 123 R CB -0.187 30.120 30.300 0.011 0.000 0.861 123 R HN 0.142 nan 8.270 nan 0.000 0.442 124 L N 0.033 121.227 121.223 -0.049 0.000 2.127 124 L HA -0.081 4.259 4.340 0.001 0.000 0.203 124 L C 2.629 179.444 176.870 -0.092 0.000 1.080 124 L CA 0.555 55.353 54.840 -0.069 0.000 0.768 124 L CB -0.338 41.661 42.059 -0.101 0.000 0.924 124 L HN 0.146 nan 8.230 nan 0.000 0.444 125 M N -0.274 119.204 119.600 -0.203 0.000 2.180 125 M HA -0.224 4.257 4.480 0.001 0.000 0.260 125 M C 2.413 178.785 176.300 0.120 0.000 1.071 125 M CA 2.235 57.353 55.300 -0.304 0.000 1.096 125 M CB -1.739 30.198 32.600 -1.104 0.000 1.276 125 M HN 0.208 nan 8.290 nan 0.000 0.426 126 T N 0.150 114.960 114.554 0.426 0.000 2.848 126 T HA -0.207 4.143 4.350 0.001 0.000 0.269 126 T C 1.705 176.533 174.700 0.213 0.000 1.081 126 T CA 1.771 64.148 62.100 0.462 0.000 1.125 126 T CB -0.303 68.795 68.868 0.383 0.000 0.848 126 T HN 0.512 nan 8.240 nan 0.000 0.503 127 E N 0.474 120.747 120.200 0.120 0.000 2.021 127 E HA -0.005 4.345 4.350 0.001 0.000 0.189 127 E C 2.246 178.873 176.600 0.045 0.000 0.980 127 E CA 0.597 57.035 56.400 0.062 0.000 0.803 127 E CB -0.191 29.523 29.700 0.025 0.000 0.766 127 E HN 0.493 nan 8.360 nan 0.000 0.449 128 I N 0.187 120.762 120.570 0.008 0.000 2.353 128 I HA -0.121 4.050 4.170 0.001 0.000 0.248 128 I C 0.452 176.573 176.117 0.007 0.000 1.119 128 I CA 0.481 61.760 61.300 -0.036 0.000 1.417 128 I CB 0.286 38.213 38.000 -0.122 0.000 1.078 128 I HN 0.099 nan 8.210 nan 0.000 0.421 129 L N -0.266 121.004 121.223 0.079 0.000 2.755 129 L HA 0.752 5.093 4.340 0.001 0.000 0.243 129 L C 0.099 177.140 176.870 0.284 0.000 1.579 129 L CA 0.125 55.079 54.840 0.191 0.000 1.669 129 L CB -0.190 41.998 42.059 0.216 0.000 2.294 129 L HN 0.222 nan 8.230 nan 0.000 0.588 130 G N -0.077 108.960 108.800 0.395 0.000 2.770 130 G HA2 -0.065 3.896 3.960 0.001 0.000 0.686 130 G HA3 -0.065 3.896 3.960 0.001 0.000 0.686 130 G C -0.939 174.042 174.900 0.135 0.000 1.180 130 G CA -1.006 44.251 45.100 0.260 0.000 0.767 130 G HN 0.430 nan 8.290 nan 0.000 0.646 131 R N 1.294 121.809 120.500 0.026 0.000 2.248 131 R HA 0.225 4.566 4.340 0.001 0.000 0.328 131 R C 1.641 177.935 176.300 -0.010 0.000 1.067 131 R CA 0.107 56.197 56.100 -0.017 0.000 0.924 131 R CB 0.735 30.981 30.300 -0.089 0.000 1.013 131 R HN 0.777 nan 8.270 nan 0.000 0.454 132 Q N 0.613 120.416 119.800 0.005 0.000 2.408 132 Q HA 0.014 4.354 4.340 0.001 0.000 0.205 132 Q C -0.497 175.493 176.000 -0.017 0.000 0.919 132 Q CA 0.429 56.233 55.803 0.001 0.000 0.932 132 Q CB 0.272 29.019 28.738 0.014 0.000 1.058 132 Q HN 0.459 nan 8.270 nan 0.000 0.517 133 D N 2.129 122.511 120.400 -0.029 0.000 2.688 133 D HA 0.367 5.007 4.640 0.001 0.000 0.228 133 D C 0.330 176.600 176.300 -0.050 0.000 1.116 133 D CA 0.938 54.913 54.000 -0.040 0.000 1.023 133 D CB 0.083 40.852 40.800 -0.051 0.000 1.100 133 D HN 0.448 nan 8.370 nan 0.000 0.487 140 V N 5.222 125.317 119.914 0.302 0.000 2.350 140 V HA 0.495 4.616 4.120 0.001 0.000 0.276 140 V C 0.008 176.182 176.094 0.133 0.000 1.028 140 V CA -0.469 61.933 62.300 0.170 0.000 0.860 140 V CB 1.082 32.985 31.823 0.133 0.000 0.990 140 V HN 0.411 nan 8.190 nan 0.000 0.453 141 I N 4.087 124.705 120.570 0.079 0.000 2.521 141 I HA 0.427 4.598 4.170 0.001 0.000 0.277 141 I C -0.302 175.843 176.117 0.047 0.000 1.054 141 I CA -0.100 61.221 61.300 0.036 0.000 1.117 141 I CB 1.683 39.641 38.000 -0.071 0.000 1.217 141 I HN 0.475 nan 8.210 nan 0.000 0.469 142 D N 2.907 123.355 120.400 0.081 0.000 2.474 142 D HA 0.154 4.794 4.640 0.001 0.000 0.213 142 D C -0.503 175.882 176.300 0.141 0.000 1.120 142 D CA 0.371 54.427 54.000 0.094 0.000 0.836 142 D CB 0.742 41.586 40.800 0.074 0.000 1.019 142 D HN 0.437 nan 8.370 nan 0.000 0.507 143 D N -0.301 120.210 120.400 0.185 0.000 2.646 143 D HA 0.251 4.891 4.640 0.001 0.000 0.245 143 D C -1.001 175.459 176.300 0.266 0.000 1.099 143 D CA -0.513 53.620 54.000 0.221 0.000 0.849 143 D CB 2.191 43.129 40.800 0.231 0.000 1.448 143 D HN -0.117 nan 8.370 nan 0.000 0.489 144 C N 3.727 123.128 119.300 0.168 0.000 2.295 144 C HA 0.541 5.002 4.460 0.001 0.000 0.331 144 C C 1.484 176.465 174.990 -0.015 0.000 1.280 144 C CA -0.494 58.491 59.018 -0.056 0.000 1.746 144 C CB -1.107 26.565 27.740 -0.114 0.000 2.328 144 C HN 0.821 nan 8.230 nan 0.000 0.521 145 I N 4.128 124.661 120.570 -0.062 0.000 3.790 145 I HA 0.520 4.690 4.170 0.001 0.000 0.305 145 I C 0.654 176.765 176.117 -0.009 0.000 1.253 145 I CA 0.567 61.890 61.300 0.038 0.000 1.355 145 I CB 0.198 38.280 38.000 0.136 0.000 1.137 145 I HN 0.726 nan 8.210 nan 0.000 0.435 146 G N 0.843 109.593 108.800 -0.083 0.000 2.559 146 G HA2 0.394 4.354 3.960 0.001 0.000 0.291 146 G HA3 0.394 4.354 3.960 0.001 0.000 0.291 146 G C -2.150 172.682 174.900 -0.113 0.000 1.424 146 G CA -0.700 44.376 45.100 -0.039 0.000 0.786 146 G HN 0.124 nan 8.290 nan 0.000 0.485 147 N N -0.753 117.849 118.700 -0.163 0.000 2.235 147 N HA 0.538 5.279 4.740 0.001 0.000 0.293 147 N C -1.881 173.323 175.510 -0.509 0.000 1.083 147 N CA -0.299 52.541 53.050 -0.349 0.000 0.801 147 N CB 2.456 40.592 38.487 -0.586 0.000 1.559 147 N HN 0.499 nan 8.380 nan 0.000 0.472 148 W N 1.080 122.066 121.300 -0.523 0.000 2.839 148 W HA 0.505 5.166 4.660 0.001 0.000 0.334 148 W C -0.662 175.674 176.519 -0.305 0.000 1.064 148 W CA -0.588 56.575 57.345 -0.304 0.000 1.236 148 W CB 1.294 30.652 29.460 -0.169 0.000 1.405 148 W HN 0.240 nan 8.180 nan 0.000 0.478 149 W N 3.061 124.468 121.300 0.178 0.000 2.573 149 W HA 0.507 5.167 4.660 0.001 0.000 0.326 149 W C 0.014 176.609 176.519 0.126 0.000 1.049 149 W CA -1.251 56.170 57.345 0.127 0.000 1.220 149 W CB 1.978 31.454 29.460 0.026 0.000 1.373 149 W HN 0.080 nan 8.180 nan 0.000 0.507 150 R N 4.925 125.605 120.500 0.300 0.000 2.239 150 R HA 0.189 4.529 4.340 0.001 0.000 0.332 150 R C -1.453 174.920 176.300 0.122 0.000 0.988 150 R CA -1.499 54.716 56.100 0.191 0.000 0.859 150 R CB 1.469 31.857 30.300 0.148 0.000 1.148 150 R HN 0.097 nan 8.270 nan 0.000 0.482 151 P HA -0.129 nan 4.420 nan 0.000 0.215 151 P C -0.454 176.769 177.300 -0.128 0.000 1.157 151 P CA 1.100 64.210 63.100 0.016 0.000 0.863 151 P CB 0.304 32.044 31.700 0.067 0.000 0.787 152 N N -1.084 117.547 118.700 -0.116 0.000 2.619 152 N HA 0.235 4.976 4.740 0.001 0.000 0.294 152 N C -0.291 175.030 175.510 -0.315 0.000 1.279 152 N CA -0.670 52.221 53.050 -0.266 0.000 0.867 152 N CB 0.508 38.928 38.487 -0.112 0.000 1.329 152 N HN -0.140 nan 8.380 nan 0.000 0.557 153 F N 1.231 121.113 119.950 -0.112 0.000 2.668 153 F HA 0.209 4.736 4.527 0.001 0.000 0.365 153 F C 0.260 175.560 175.800 -0.833 0.000 1.165 153 F CA 0.115 58.011 58.000 -0.174 0.000 1.344 153 F CB -0.684 38.261 39.000 -0.090 0.000 1.658 153 F HN 0.150 nan 8.300 nan 0.000 0.620 154 E N -0.453 119.454 120.200 -0.488 0.000 2.433 154 E HA 0.264 4.614 4.350 0.001 0.000 0.278 154 E C -1.967 174.623 176.600 -0.017 0.000 0.976 154 E CA -2.114 53.932 56.400 -0.591 0.000 0.793 154 E CB 1.330 30.873 29.700 -0.263 0.000 1.311 154 E HN -0.209 nan 8.360 nan 0.000 0.460 155 P HA -0.176 nan 4.420 nan 0.000 0.221 155 P C -1.955 175.390 177.300 0.074 0.000 1.160 155 P CA 1.748 64.964 63.100 0.194 0.000 0.933 155 P CB -1.630 30.135 31.700 0.107 0.000 0.793 156 P HA 0.108 nan 4.420 nan 0.000 0.271 156 P C -0.331 176.814 177.300 -0.258 0.000 1.216 156 P CA 0.699 63.698 63.100 -0.168 0.000 0.771 156 P CB 0.239 31.875 31.700 -0.106 0.000 0.864 157 Q N 1.952 121.513 119.800 -0.398 0.000 2.375 157 Q HA 0.550 4.890 4.340 0.001 0.000 0.271 157 Q C -1.092 174.695 176.000 -0.354 0.000 1.074 157 Q CA -0.657 55.029 55.803 -0.196 0.000 0.808 157 Q CB 1.980 30.748 28.738 0.050 0.000 1.327 157 Q HN 0.419 nan 8.270 nan 0.000 0.441 158 Y N 0.033 120.444 120.300 0.186 0.000 2.536 158 Y HA 0.328 4.878 4.550 0.001 0.000 0.347 158 Y C -1.813 173.824 175.900 -0.439 0.000 1.000 158 Y CA -2.562 55.425 58.100 -0.189 0.000 1.051 158 Y CB 1.356 39.507 38.460 -0.514 0.000 1.259 158 Y HN 0.481 nan 8.280 nan 0.000 0.468 159 P HA -0.031 nan 4.420 nan 0.000 0.252 159 P C -1.240 176.013 177.300 -0.078 0.000 1.265 159 P CA 1.066 63.630 63.100 -0.894 0.000 0.775 159 P CB -0.387 30.694 31.700 -1.031 0.000 1.128 160 Y N -3.216 117.190 120.300 0.177 0.000 2.725 160 Y HA 0.583 5.134 4.550 0.001 0.000 0.333 160 Y C -0.650 175.066 175.900 -0.306 0.000 1.242 160 Y CA -1.851 56.155 58.100 -0.157 0.000 1.059 160 Y CB 0.512 38.856 38.460 -0.193 0.000 1.306 160 Y HN -0.408 nan 8.280 nan 0.000 0.454 161 I N 2.901 123.254 120.570 -0.362 0.000 2.306 161 I HA 0.364 4.534 4.170 0.001 0.000 0.288 161 I C -2.454 173.532 176.117 -0.219 0.000 1.036 161 I CA -1.890 59.182 61.300 -0.380 0.000 1.221 161 I CB 0.892 38.509 38.000 -0.639 0.000 1.385 161 I HN 0.318 nan 8.210 nan 0.000 0.472 162 P HA -0.042 nan 4.420 nan 0.000 0.265 162 P C 0.741 177.812 177.300 -0.382 0.000 1.187 162 P CA 0.081 63.008 63.100 -0.288 0.000 0.766 162 P CB 0.872 32.318 31.700 -0.423 0.000 0.820 163 A N 2.961 125.635 122.820 -0.243 0.000 2.076 163 A HA -0.228 4.092 4.320 0.001 0.000 0.220 163 A C 1.556 179.065 177.584 -0.125 0.000 1.160 163 A CA 1.990 53.928 52.037 -0.166 0.000 0.653 163 A CB -1.407 17.535 19.000 -0.097 0.000 0.801 163 A HN 0.845 nan 8.150 nan 0.000 0.455 164 H N -2.606 116.409 119.070 -0.091 0.000 2.563 164 H HA 0.379 4.935 4.556 0.001 0.000 0.264 164 H C 0.220 175.510 175.328 -0.063 0.000 0.957 164 H CA -0.255 55.751 56.048 -0.069 0.000 1.173 164 H CB -0.063 29.662 29.762 -0.061 0.000 1.420 164 H HN 0.270 nan 8.280 nan 0.000 0.551 165 I N 3.088 123.397 120.570 -0.435 0.000 2.342 165 I HA 0.073 4.244 4.170 0.001 0.000 0.291 165 I C 1.100 177.116 176.117 -0.169 0.000 1.010 165 I CA -0.015 61.121 61.300 -0.273 0.000 1.308 165 I CB 1.362 39.164 38.000 -0.330 0.000 1.400 165 I HN 0.485 nan 8.210 nan 0.000 0.488 166 T N 2.388 116.888 114.554 -0.089 0.000 3.038 166 T HA 0.211 4.561 4.350 0.001 0.000 0.244 166 T C 0.715 175.402 174.700 -0.022 0.000 1.016 166 T CA 0.063 62.130 62.100 -0.057 0.000 1.098 166 T CB 0.487 69.344 68.868 -0.019 0.000 0.954 166 T HN 0.291 nan 8.240 nan 0.000 0.469 167 K N 3.087 123.488 120.400 0.002 0.000 2.521 167 K HA 0.494 4.815 4.320 0.001 0.000 0.248 167 K C -3.135 173.463 176.600 -0.003 0.000 0.978 167 K CA -2.077 54.254 56.287 0.073 0.000 0.947 167 K CB 1.939 34.554 32.500 0.192 0.000 1.165 167 K HN 0.243 nan 8.250 nan 0.000 0.445 168 P HA 0.284 nan 4.420 nan 0.000 0.281 168 P C 0.470 177.762 177.300 -0.012 0.000 1.249 168 P CA -0.569 62.536 63.100 0.008 0.000 0.810 168 P CB 1.039 32.831 31.700 0.154 0.000 1.008 169 K N 0.397 120.686 120.400 -0.186 0.000 2.228 169 K HA 0.032 4.352 4.320 0.001 0.000 0.202 169 K C 0.563 177.218 176.600 0.092 0.000 1.051 169 K CA 1.032 57.144 56.287 -0.292 0.000 0.960 169 K CB 0.268 32.366 32.500 -0.669 0.000 0.743 169 K HN 0.572 nan 8.250 nan 0.000 0.458 170 E N -0.068 120.219 120.200 0.146 0.000 2.321 170 E HA 0.158 4.508 4.350 0.001 0.000 0.278 170 E C -1.630 175.109 176.600 0.231 0.000 0.902 170 E CA -0.456 56.058 56.400 0.191 0.000 0.758 170 E CB 1.601 31.388 29.700 0.144 0.000 1.213 170 E HN 0.184 nan 8.360 nan 0.000 0.426 171 H N 4.054 123.152 119.070 0.048 0.000 2.646 171 H HA 0.364 4.921 4.556 0.001 0.000 0.328 171 H C -1.257 173.983 175.328 -0.148 0.000 0.998 171 H CA -0.838 55.130 56.048 -0.134 0.000 1.225 171 H CB 1.321 31.038 29.762 -0.075 0.000 1.457 171 H HN 0.267 nan 8.280 nan 0.000 0.505 172 K N 5.246 125.558 120.400 -0.148 0.000 2.307 172 K HA 0.247 4.568 4.320 0.001 0.000 0.263 172 K C -1.185 175.234 176.600 -0.302 0.000 0.973 172 K CA -0.784 55.385 56.287 -0.197 0.000 0.846 172 K CB 1.048 33.504 32.500 -0.073 0.000 1.100 172 K HN 0.497 nan 8.250 nan 0.000 0.438 173 K N 5.129 125.324 120.400 -0.341 0.000 2.323 173 K HA 0.398 4.718 4.320 0.001 0.000 0.259 173 K C -1.224 175.166 176.600 -0.350 0.000 0.947 173 K CA -0.592 55.465 56.287 -0.383 0.000 0.819 173 K CB 0.887 33.156 32.500 -0.385 0.000 1.109 173 K HN 0.499 nan 8.250 nan 0.000 0.429 174 L N 5.058 125.997 121.223 -0.473 0.000 2.329 174 L HA 0.573 4.913 4.340 0.001 0.000 0.279 174 L C -0.906 175.619 176.870 -0.575 0.000 1.014 174 L CA -0.894 53.750 54.840 -0.327 0.000 0.814 174 L CB 0.939 42.922 42.059 -0.128 0.000 1.257 174 L HN 0.542 nan 8.230 nan 0.000 0.424 175 F N 2.224 122.152 119.950 -0.037 0.000 2.563 175 F HA 0.414 4.941 4.527 0.001 0.000 0.316 175 F C -0.160 175.621 175.800 -0.032 0.000 1.076 175 F CA -0.950 57.037 58.000 -0.020 0.000 0.921 175 F CB 1.887 40.861 39.000 -0.044 0.000 1.209 175 F HN 0.194 nan 8.300 nan 0.000 0.462 176 L N 3.768 125.086 121.223 0.158 0.000 2.385 176 L HA 0.400 4.740 4.340 0.001 0.000 0.281 176 L C -0.675 176.215 176.870 0.034 0.000 1.106 176 L CA -0.046 54.814 54.840 0.033 0.000 0.856 176 L CB 0.309 42.301 42.059 -0.112 0.000 1.186 176 L HN 0.401 nan 8.230 nan 0.000 0.453 177 V N 6.143 126.060 119.914 0.005 0.000 2.322 177 V HA 0.200 4.321 4.120 0.001 0.000 0.258 177 V C 0.484 176.616 176.094 0.063 0.000 1.074 177 V CA -0.498 61.811 62.300 0.015 0.000 0.909 177 V CB 0.324 32.105 31.823 -0.071 0.000 1.090 177 V HN 0.744 nan 8.190 nan 0.000 0.486 178 Q N 4.197 124.046 119.800 0.081 0.000 2.244 178 Q HA 0.205 4.545 4.340 0.001 0.000 0.276 178 Q C -0.327 175.793 176.000 0.200 0.000 1.122 178 Q CA 0.210 56.073 55.803 0.100 0.000 0.920 178 Q CB 0.566 29.353 28.738 0.081 0.000 1.186 178 Q HN 0.617 nan 8.270 nan 0.000 0.393 179 L N 2.823 124.177 121.223 0.218 0.000 2.418 179 L HA 0.101 4.441 4.340 0.001 0.000 0.265 179 L C 0.821 177.918 176.870 0.378 0.000 1.143 179 L CA -0.523 54.520 54.840 0.339 0.000 0.809 179 L CB 0.792 43.041 42.059 0.317 0.000 1.124 179 L HN 0.542 nan 8.230 nan 0.000 0.456 180 Q N 1.135 121.134 119.800 0.332 0.000 2.500 180 Q HA -0.054 4.287 4.340 0.001 0.000 0.215 180 Q C 0.808 176.940 176.000 0.220 0.000 1.062 180 Q CA 0.146 56.081 55.803 0.220 0.000 0.996 180 Q CB 0.634 29.404 28.738 0.053 0.000 1.239 180 Q HN 0.592 nan 8.270 nan 0.000 0.578 181 E N 0.336 120.476 120.200 -0.100 0.000 2.077 181 E HA -0.135 4.216 4.350 0.001 0.000 0.193 181 E C -0.396 175.891 176.600 -0.522 0.000 0.989 181 E CA 1.296 57.311 56.400 -0.642 0.000 0.800 181 E CB 0.395 29.719 29.700 -0.626 0.000 0.746 181 E HN 0.254 nan 8.360 nan 0.000 0.452 182 K N -1.033 119.141 120.400 -0.378 0.000 2.477 182 K HA 0.702 5.023 4.320 0.001 0.000 0.255 182 K C -1.617 174.779 176.600 -0.339 0.000 0.952 182 K CA -0.626 55.377 56.287 -0.474 0.000 0.826 182 K CB 2.375 34.654 32.500 -0.368 0.000 1.331 182 K HN 0.041 nan 8.250 nan 0.000 0.437 183 A N 1.771 124.353 122.820 -0.397 0.000 2.540 183 A HA 0.545 4.865 4.320 0.001 0.000 0.297 183 A C -2.031 175.256 177.584 -0.495 0.000 1.056 183 A CA -0.703 51.108 52.037 -0.376 0.000 0.700 183 A CB 1.172 19.993 19.000 -0.298 0.000 1.280 183 A HN 0.635 nan 8.150 nan 0.000 0.398 184 L N 2.113 123.065 121.223 -0.451 0.000 2.307 184 L HA 0.920 5.260 4.340 0.001 0.000 0.284 184 L C -1.565 175.107 176.870 -0.330 0.000 1.023 184 L CA -0.248 54.394 54.840 -0.330 0.000 0.810 184 L CB 0.578 42.536 42.059 -0.168 0.000 1.231 184 L HN 0.567 nan 8.230 nan 0.000 0.423 185 F N 3.366 123.405 119.950 0.148 0.000 2.509 185 F HA 0.781 5.309 4.527 0.001 0.000 0.334 185 F C 0.381 176.284 175.800 0.171 0.000 1.060 185 F CA -0.698 57.407 58.000 0.175 0.000 0.997 185 F CB 1.829 40.957 39.000 0.214 0.000 1.271 185 F HN 0.525 nan 8.300 nan 0.000 0.488 186 A N 1.423 124.474 122.820 0.385 0.000 2.709 186 A HA 0.607 4.928 4.320 0.001 0.000 0.332 186 A C -1.295 176.421 177.584 0.220 0.000 1.241 186 A CA -0.517 51.675 52.037 0.258 0.000 0.782 186 A CB -0.109 18.995 19.000 0.174 0.000 1.109 186 A HN 0.466 nan 8.150 nan 0.000 0.472 187 V N 4.329 124.396 119.914 0.256 0.000 2.439 187 V HA 0.155 4.276 4.120 0.001 0.000 0.271 187 V C -2.063 174.118 176.094 0.145 0.000 1.040 187 V CA -1.137 61.248 62.300 0.143 0.000 1.002 187 V CB 0.754 32.597 31.823 0.032 0.000 1.000 187 V HN 0.652 nan 8.190 nan 0.000 0.477 188 P HA -0.040 nan 4.420 nan 0.000 0.261 188 P C 0.900 178.279 177.300 0.131 0.000 1.173 188 P CA 0.181 63.364 63.100 0.138 0.000 0.760 188 P CB 0.458 32.282 31.700 0.206 0.000 0.783 189 K N 4.433 124.876 120.400 0.073 0.000 2.144 189 K HA -0.293 4.028 4.320 0.001 0.000 0.209 189 K C 1.155 177.754 176.600 -0.002 0.000 1.047 189 K CA 2.185 58.500 56.287 0.046 0.000 0.927 189 K CB -0.254 32.258 32.500 0.021 0.000 0.716 189 K HN 0.463 nan 8.250 nan 0.000 0.454 190 N N -0.746 117.922 118.700 -0.054 0.000 2.515 190 N HA -0.103 4.638 4.740 0.001 0.000 0.185 190 N C -0.232 175.071 175.510 -0.344 0.000 1.109 190 N CA 0.723 53.649 53.050 -0.206 0.000 0.903 190 N CB -0.248 38.063 38.487 -0.293 0.000 0.969 190 N HN 0.203 nan 8.380 nan 0.000 0.450 191 Y N 0.305 120.563 120.300 -0.070 0.000 2.534 191 Y HA 0.483 5.034 4.550 0.001 0.000 0.329 191 Y C 0.251 176.069 175.900 -0.137 0.000 1.154 191 Y CA -0.963 57.080 58.100 -0.095 0.000 1.192 191 Y CB 1.615 40.025 38.460 -0.083 0.000 1.275 191 Y HN -0.308 nan 8.280 nan 0.000 0.491 192 K N 2.128 122.547 120.400 0.030 0.000 2.502 192 K HA 0.315 4.636 4.320 0.001 0.000 0.254 192 K C -1.715 174.822 176.600 -0.106 0.000 0.947 192 K CA -0.859 55.365 56.287 -0.105 0.000 0.834 192 K CB 1.623 34.068 32.500 -0.093 0.000 1.112 192 K HN 0.323 nan 8.250 nan 0.000 0.427 193 L N 5.723 126.819 121.223 -0.212 0.000 2.363 193 L HA 0.195 4.535 4.340 0.001 0.000 0.286 193 L C -0.500 176.327 176.870 -0.072 0.000 1.106 193 L CA -0.210 54.541 54.840 -0.148 0.000 0.859 193 L CB 0.399 42.351 42.059 -0.179 0.000 1.223 193 L HN 0.398 nan 8.230 nan 0.000 0.446 194 V N 2.818 122.743 119.914 0.018 0.000 2.850 194 V HA 0.968 5.089 4.120 0.001 0.000 0.315 194 V C 0.109 176.250 176.094 0.078 0.000 1.064 194 V CA -0.414 61.936 62.300 0.084 0.000 0.979 194 V CB 1.445 33.383 31.823 0.192 0.000 1.039 194 V HN 0.941 nan 8.190 nan 0.000 0.452 195 A N 3.095 125.968 122.820 0.088 0.000 2.277 195 A HA 0.878 5.198 4.320 0.001 0.000 0.318 195 A C 0.236 177.909 177.584 0.147 0.000 1.339 195 A CA -0.105 51.985 52.037 0.087 0.000 0.875 195 A CB 0.266 19.297 19.000 0.051 0.000 1.158 195 A HN 2.047 nan 8.150 nan 0.000 0.514 196 A N 5.407 128.241 122.820 0.023 0.000 2.276 196 A HA 0.718 5.039 4.320 0.001 0.000 0.300 196 A C -2.461 174.905 177.584 -0.363 0.000 1.235 196 A CA -1.615 50.333 52.037 -0.148 0.000 0.867 196 A CB 0.031 18.858 19.000 -0.289 0.000 1.137 196 A HN 0.582 nan 8.150 nan 0.000 0.527 197 P HA 0.141 nan 4.420 nan 0.000 0.274 197 P C 1.018 177.758 177.300 -0.933 0.000 1.231 197 P CA -0.368 61.955 63.100 -1.295 0.000 0.790 197 P CB 0.859 31.712 31.700 -1.412 0.000 0.951 198 L N 2.107 122.911 121.223 -0.698 0.000 1.997 198 L HA -0.235 4.105 4.340 0.001 0.000 0.216 198 L C 2.565 179.238 176.870 -0.329 0.000 1.074 198 L CA 2.129 56.733 54.840 -0.393 0.000 0.763 198 L CB -1.200 40.748 42.059 -0.185 0.000 0.890 198 L HN 0.410 nan 8.230 nan 0.000 0.434 199 F N -0.907 118.971 119.950 -0.121 0.000 2.373 199 F HA -0.115 4.413 4.527 0.001 0.000 0.300 199 F C 2.274 178.042 175.800 -0.055 0.000 1.080 199 F CA 0.689 58.652 58.000 -0.063 0.000 1.417 199 F CB -0.566 38.393 39.000 -0.069 0.000 1.070 199 F HN 0.021 nan 8.300 nan 0.000 0.546 200 E N 1.526 121.589 120.200 -0.227 0.000 2.152 200 E HA -0.060 4.290 4.350 0.001 0.000 0.192 200 E C 2.106 178.549 176.600 -0.261 0.000 0.983 200 E CA 0.999 57.322 56.400 -0.127 0.000 0.818 200 E CB -0.149 29.380 29.700 -0.284 0.000 0.758 200 E HN 0.592 nan 8.360 nan 0.000 0.467 201 L N -0.752 120.240 121.223 -0.385 0.000 2.168 201 L HA 0.009 4.349 4.340 0.001 0.000 0.203 201 L C 1.287 178.085 176.870 -0.119 0.000 1.078 201 L CA -0.009 54.573 54.840 -0.430 0.000 0.780 201 L CB -0.555 41.239 42.059 -0.443 0.000 0.939 201 L HN 0.018 nan 8.230 nan 0.000 0.451 202 Y N 2.819 123.047 120.300 -0.120 0.000 2.895 202 Y HA -0.187 4.364 4.550 0.001 0.000 0.334 202 Y C 0.968 176.867 175.900 -0.002 0.000 1.261 202 Y CA 0.430 58.509 58.100 -0.036 0.000 1.560 202 Y CB -0.074 38.389 38.460 0.004 0.000 1.253 202 Y HN 0.225 nan 8.280 nan 0.000 0.582 203 D N 3.230 123.261 120.400 -0.615 0.000 2.882 203 D HA -0.299 4.341 4.640 0.001 0.000 0.229 203 D C -0.957 175.263 176.300 -0.133 0.000 1.167 203 D CA 1.474 55.213 54.000 -0.435 0.000 0.759 203 D CB -1.368 39.156 40.800 -0.461 0.000 1.088 203 D HN 0.644 nan 8.370 nan 0.000 0.425 204 N N -0.999 117.659 118.700 -0.069 0.000 2.757 204 N HA 0.523 5.263 4.740 0.001 0.000 0.296 204 N C 0.858 176.400 175.510 0.054 0.000 1.874 204 N CA 0.328 53.395 53.050 0.028 0.000 0.885 204 N CB 0.244 38.791 38.487 0.099 0.000 1.242 204 N HN 0.126 nan 8.380 nan 0.000 0.488 205 A N 1.440 124.259 122.820 -0.001 0.000 1.898 205 A HA 0.063 4.384 4.320 0.001 0.000 0.216 205 A C -0.409 177.172 177.584 -0.006 0.000 1.181 205 A CA 0.967 53.000 52.037 -0.006 0.000 0.620 205 A CB -1.030 17.954 19.000 -0.026 0.000 0.819 205 A HN 0.450 nan 8.150 nan 0.000 0.442 206 P HA -0.184 nan 4.420 nan 0.000 0.217 206 P C 1.580 178.849 177.300 -0.052 0.000 1.148 206 P CA 2.063 65.153 63.100 -0.017 0.000 0.834 206 P CB -0.412 31.285 31.700 -0.004 0.000 0.783 207 G N -2.118 106.651 108.800 -0.052 0.000 2.411 207 G HA2 -0.128 3.832 3.960 0.001 0.000 0.213 207 G HA3 -0.128 3.832 3.960 0.001 0.000 0.213 207 G C 0.844 175.409 174.900 -0.557 0.000 1.166 207 G CA 0.374 45.312 45.100 -0.269 0.000 0.802 207 G HN 0.285 nan 8.290 nan 0.000 0.533 208 Y N -0.336 119.871 120.300 -0.155 0.000 2.499 208 Y HA 0.439 4.989 4.550 0.001 0.000 0.253 208 Y C 1.268 177.053 175.900 -0.190 0.000 1.105 208 Y CA -0.221 57.760 58.100 -0.198 0.000 1.240 208 Y CB 1.126 39.418 38.460 -0.280 0.000 1.289 208 Y HN 0.441 nan 8.280 nan 0.000 0.534 209 G N 1.522 110.295 108.800 -0.045 0.000 2.699 209 G HA2 -0.173 3.787 3.960 0.001 0.000 0.686 209 G HA3 -0.173 3.787 3.960 0.001 0.000 0.686 209 G C -2.223 172.588 174.900 -0.149 0.000 1.301 209 G CA -0.505 44.524 45.100 -0.119 0.000 0.816 209 G HN -0.036 nan 8.290 nan 0.000 0.595 210 P HA 0.015 nan 4.420 nan 0.000 0.219 210 P C 2.023 179.077 177.300 -0.411 0.000 1.150 210 P CA 1.315 64.298 63.100 -0.195 0.000 0.814 210 P CB 0.190 31.808 31.700 -0.136 0.000 0.787 211 I N -0.235 119.892 120.570 -0.738 0.000 2.130 211 I HA -0.172 3.998 4.170 0.001 0.000 0.232 211 I C 2.720 178.598 176.117 -0.398 0.000 1.064 211 I CA 0.983 61.720 61.300 -0.938 0.000 1.338 211 I CB -0.923 36.446 38.000 -1.051 0.000 1.084 211 I HN -0.226 nan 8.210 nan 0.000 0.404 212 I N 1.419 121.804 120.570 -0.308 0.000 2.121 212 I HA -0.406 3.765 4.170 0.001 0.000 0.243 212 I C 2.703 178.724 176.117 -0.159 0.000 1.047 212 I CA 2.321 63.507 61.300 -0.190 0.000 1.308 212 I CB -0.593 37.327 38.000 -0.133 0.000 1.015 212 I HN 0.416 nan 8.210 nan 0.000 0.410 213 S N -0.174 115.443 115.700 -0.138 0.000 2.547 213 S HA -0.072 4.399 4.470 0.001 0.000 0.235 213 S C 1.601 176.159 174.600 -0.071 0.000 0.980 213 S CA 0.808 58.936 58.200 -0.120 0.000 0.941 213 S CB -0.484 62.669 63.200 -0.078 0.000 0.763 213 S HN 0.558 nan 8.310 nan 0.000 0.532 214 S N 0.275 115.958 115.700 -0.029 0.000 2.582 214 S HA 0.385 4.856 4.470 0.001 0.000 0.234 214 S C 1.201 175.851 174.600 0.084 0.000 0.961 214 S CA -0.499 57.739 58.200 0.064 0.000 0.953 214 S CB -0.471 62.846 63.200 0.194 0.000 0.800 214 S HN 0.478 nan 8.310 nan 0.000 0.471 215 L N 0.711 121.952 121.223 0.031 0.000 2.131 215 L HA 0.133 4.473 4.340 0.001 0.000 0.206 215 L C -0.843 176.079 176.870 0.087 0.000 1.087 215 L CA 0.465 55.335 54.840 0.050 0.000 0.767 215 L CB -1.438 40.615 42.059 -0.010 0.000 0.917 215 L HN 0.220 nan 8.230 nan 0.000 0.441 216 P HA -0.210 nan 4.420 nan 0.000 0.216 216 P C 1.286 178.674 177.300 0.147 0.000 1.153 216 P CA 1.370 64.540 63.100 0.116 0.000 0.858 216 P CB 0.066 31.870 31.700 0.173 0.000 0.789 217 Q N -0.625 119.272 119.800 0.163 0.000 2.016 217 Q HA -0.058 4.282 4.340 0.001 0.000 0.200 217 Q C 2.185 178.245 176.000 0.100 0.000 0.978 217 Q CA 1.179 57.063 55.803 0.135 0.000 0.833 217 Q CB -1.247 27.573 28.738 0.137 0.000 0.895 217 Q HN 0.223 nan 8.270 nan 0.000 0.427 218 L N -0.028 121.262 121.223 0.111 0.000 2.450 218 L HA -0.116 4.224 4.340 0.001 0.000 0.224 218 L C 1.572 178.526 176.870 0.141 0.000 1.149 218 L CA 0.751 55.652 54.840 0.101 0.000 0.816 218 L CB -0.235 41.902 42.059 0.130 0.000 0.932 218 L HN 0.276 nan 8.230 nan 0.000 0.449 219 L N -1.625 119.721 121.223 0.206 0.000 2.609 219 L HA 0.022 4.362 4.340 0.001 0.000 0.230 219 L C 2.584 179.633 176.870 0.298 0.000 1.087 219 L CA 0.413 55.498 54.840 0.408 0.000 0.874 219 L CB -0.027 42.297 42.059 0.442 0.000 1.114 219 L HN 0.211 nan 8.230 nan 0.000 0.488 220 S N 1.092 116.877 115.700 0.141 0.000 2.419 220 S HA -0.239 4.232 4.470 0.001 0.000 0.235 220 S C 2.026 176.606 174.600 -0.033 0.000 1.019 220 S CA 1.177 59.428 58.200 0.086 0.000 0.982 220 S CB -0.453 62.783 63.200 0.060 0.000 0.789 220 S HN 0.570 nan 8.310 nan 0.000 0.490 221 R N -0.115 120.273 120.500 -0.188 0.000 2.148 221 R HA 0.105 4.445 4.340 0.001 0.000 0.223 221 R C -0.222 175.853 176.300 -0.375 0.000 1.088 221 R CA 0.322 56.236 56.100 -0.310 0.000 0.985 221 R CB -0.701 29.338 30.300 -0.435 0.000 0.880 221 R HN 0.400 nan 8.270 nan 0.000 0.451 222 F N 2.536 122.329 119.950 -0.262 0.000 2.484 222 F HA 0.105 4.632 4.527 0.001 0.000 0.360 222 F C 0.645 176.127 175.800 -0.530 0.000 1.101 222 F CA -0.954 56.740 58.000 -0.511 0.000 1.251 222 F CB 0.361 38.776 39.000 -0.975 0.000 1.132 222 F HN 0.005 nan 8.300 nan 0.000 0.570 223 N N 3.588 122.174 118.700 -0.191 0.000 2.482 223 N HA 0.162 4.902 4.740 0.001 0.000 0.242 223 N C -1.218 174.188 175.510 -0.173 0.000 1.100 223 N CA -0.165 52.810 53.050 -0.124 0.000 0.946 223 N CB -0.255 38.204 38.487 -0.047 0.000 1.227 223 N HN 0.208 nan 8.380 nan 0.000 0.508 224 F N 3.140 123.072 119.950 -0.030 0.000 2.384 224 F HA 0.393 4.921 4.527 0.001 0.000 0.338 224 F C 0.674 176.264 175.800 -0.351 0.000 1.103 224 F CA -0.636 57.217 58.000 -0.245 0.000 1.157 224 F CB 0.715 39.481 39.000 -0.389 0.000 1.167 224 F HN 0.244 nan 8.300 nan 0.000 0.529 225 I N 3.907 124.367 120.570 -0.183 0.000 2.404 225 I HA 0.163 4.333 4.170 0.001 0.000 0.293 225 I C -0.912 174.949 176.117 -0.426 0.000 0.992 225 I CA -1.033 60.151 61.300 -0.194 0.000 1.149 225 I CB 1.097 39.046 38.000 -0.084 0.000 1.315 225 I HN 0.464 nan 8.210 nan 0.000 0.446 226 Y N 5.172 125.369 120.300 -0.171 0.000 2.717 226 Y HA 0.316 4.867 4.550 0.001 0.000 0.329 226 Y C 0.815 176.655 175.900 -0.101 0.000 1.017 226 Y CA -0.685 57.153 58.100 -0.438 0.000 1.275 226 Y CB 0.292 38.396 38.460 -0.593 0.000 1.109 226 Y HN 0.475 nan 8.280 nan 0.000 0.511 227 N N 0.000 118.788 118.700 0.147 0.000 1.763 227 N HA 0.000 4.740 4.740 0.001 0.000 0.220 227 N CA 0.000 53.223 53.050 0.288 0.000 0.885 227 N CB 0.000 38.736 38.487 0.416 0.000 1.341 227 N HN 0.000 nan 8.380 nan 0.000 0.667