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 3bb1_1_D DATA FIRST_RESID 7 DATA SEQUENCE TVRGWSGINT FAPATQTKLL ELLGNLKQED VNSLTILVMG KGGVGKSSTV DATA SEQUENCE NSIIGERVVS ISPFQSEGPR PVMVSRSRAG FTLNIIDTPG LIEGGYINDM DATA SEQUENCE ALNIIKSFLL DKTIDVLLYV DRLDAYRVDN LDKLVAKAIT DSFGKGIWNK DATA SEQUENCE AIVALTHAQF SPPDGLPYDE FFSKRSEALL QVVRSGASLK KDAXASDIPV DATA SEQUENCE VLIENSGRCN XXXXDEKVLP NGIAWIPHLV QTITEVALNK SESIFVDKNL DATA SEQUENCE ID 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.681 174.700 -0.032 0.000 1.109 7 T CA 0.000 62.088 62.100 -0.021 0.000 1.349 7 T CB 0.000 68.859 68.868 -0.014 0.000 0.612 8 V N 1.124 121.020 119.914 -0.030 0.000 2.295 8 V HA -0.312 3.808 4.120 -0.000 0.000 0.262 8 V C 1.708 177.781 176.094 -0.035 0.000 1.098 8 V CA 2.322 64.603 62.300 -0.032 0.000 1.095 8 V CB -1.346 30.466 31.823 -0.017 0.000 0.704 8 V HN 0.712 nan 8.190 nan 0.000 0.454 9 R N -0.010 120.474 120.500 -0.026 0.000 2.577 9 R HA 0.046 4.386 4.340 -0.000 0.000 0.274 9 R C 0.847 177.158 176.300 0.019 0.000 0.977 9 R CA 0.642 56.739 56.100 -0.006 0.000 1.087 9 R CB -0.280 30.016 30.300 -0.006 0.000 0.898 9 R HN 0.552 nan 8.270 nan 0.000 0.429 10 G N 0.676 109.504 108.800 0.046 0.000 2.491 10 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.242 10 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.242 10 G C -0.884 174.112 174.900 0.161 0.000 1.266 10 G CA -0.511 44.647 45.100 0.096 0.000 0.844 10 G HN 0.650 nan 8.290 nan 0.000 0.571 11 W N 3.504 124.795 121.300 -0.014 0.000 1.438 11 W HA 0.235 4.895 4.660 0.000 0.000 0.455 11 W C 1.390 177.866 176.519 -0.072 0.000 0.656 11 W CA -1.354 55.974 57.345 -0.028 0.000 2.049 11 W CB -1.021 28.440 29.460 0.001 0.000 1.683 11 W HN 0.630 nan 8.180 nan 0.000 0.228 12 S N 0.750 116.558 115.700 0.180 0.000 2.389 12 S HA -0.281 4.188 4.470 -0.000 0.000 0.231 12 S C 2.145 176.719 174.600 -0.043 0.000 1.052 12 S CA 1.906 60.133 58.200 0.045 0.000 1.053 12 S CB -0.825 62.399 63.200 0.040 0.000 0.886 12 S HN 0.524 nan 8.310 nan 0.000 0.456 13 G N 1.533 110.363 108.800 0.050 0.000 2.448 13 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.219 13 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.219 13 G C 1.285 175.799 174.900 -0.643 0.000 1.127 13 G CA 0.740 45.767 45.100 -0.122 0.000 0.766 13 G HN 0.625 nan 8.290 nan 0.000 0.552 14 I N 0.006 120.082 120.570 -0.823 0.000 2.614 14 I HA -0.080 4.090 4.170 -0.000 0.000 0.258 14 I C 1.597 177.229 176.117 -0.808 0.000 1.189 14 I CA 0.910 61.406 61.300 -1.341 0.000 1.462 14 I CB -0.108 37.096 38.000 -1.326 0.000 1.092 14 I HN -0.040 nan 8.210 nan 0.000 0.442 15 N N 0.992 119.411 118.700 -0.468 0.000 2.520 15 N HA -0.132 4.608 4.740 -0.000 0.000 0.185 15 N C 1.801 177.177 175.510 -0.223 0.000 1.068 15 N CA 1.659 54.549 53.050 -0.266 0.000 0.911 15 N CB -0.597 37.793 38.487 -0.162 0.000 0.961 15 N HN 0.604 nan 8.380 nan 0.000 0.446 16 T N -2.620 111.746 114.554 -0.314 0.000 3.054 16 T HA 0.099 4.449 4.350 -0.000 0.000 0.259 16 T C 0.707 175.402 174.700 -0.008 0.000 1.092 16 T CA -0.096 61.917 62.100 -0.145 0.000 1.121 16 T CB -0.249 68.557 68.868 -0.104 0.000 0.912 16 T HN -0.173 nan 8.240 nan 0.000 0.489 17 F N 2.819 122.715 119.950 -0.090 0.000 2.480 17 F HA 0.596 5.123 4.527 -0.000 0.000 0.319 17 F C 1.253 176.993 175.800 -0.100 0.000 1.230 17 F CA -2.028 55.904 58.000 -0.115 0.000 1.285 17 F CB -0.404 38.498 39.000 -0.163 0.000 1.208 17 F HN 0.206 nan 8.300 nan 0.000 0.579 18 A N 2.418 125.308 122.820 0.116 0.000 2.440 18 A HA 0.324 4.644 4.320 -0.000 0.000 0.251 18 A C -1.567 176.026 177.584 0.016 0.000 1.089 18 A CA -1.117 50.937 52.037 0.028 0.000 0.779 18 A CB -0.288 18.702 19.000 -0.017 0.000 1.022 18 A HN 0.520 nan 8.150 nan 0.000 0.492 19 P HA -0.298 nan 4.420 nan 0.000 0.217 19 P C 1.693 178.979 177.300 -0.024 0.000 1.158 19 P CA 2.706 65.796 63.100 -0.016 0.000 0.887 19 P CB 0.086 31.775 31.700 -0.019 0.000 0.792 20 A N -1.170 121.633 122.820 -0.028 0.000 1.948 20 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 20 A C 2.159 179.711 177.584 -0.052 0.000 1.177 20 A CA 2.630 54.644 52.037 -0.038 0.000 0.636 20 A CB -1.799 17.178 19.000 -0.038 0.000 0.815 20 A HN 0.250 nan 8.150 nan 0.000 0.449 21 T N -0.517 114.001 114.554 -0.060 0.000 3.014 21 T HA -0.050 4.300 4.350 -0.000 0.000 0.263 21 T C 1.953 176.624 174.700 -0.048 0.000 1.078 21 T CA 1.135 63.178 62.100 -0.095 0.000 1.135 21 T CB -0.118 68.643 68.868 -0.178 0.000 0.895 21 T HN 0.600 nan 8.240 nan 0.000 0.480 22 Q N 0.894 120.695 119.800 0.002 0.000 2.050 22 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 22 Q C 2.510 178.477 176.000 -0.055 0.000 0.980 22 Q CA 1.582 57.378 55.803 -0.010 0.000 0.840 22 Q CB -0.432 28.284 28.738 -0.037 0.000 0.898 22 Q HN 0.444 nan 8.270 nan 0.000 0.424 23 T N 1.127 115.651 114.554 -0.051 0.000 2.777 23 T HA -0.113 4.237 4.350 -0.000 0.000 0.266 23 T C 1.637 176.300 174.700 -0.061 0.000 1.040 23 T CA 1.192 63.259 62.100 -0.054 0.000 1.141 23 T CB -0.075 68.767 68.868 -0.043 0.000 0.868 23 T HN 0.203 nan 8.240 nan 0.000 0.444 24 K N 0.753 121.113 120.400 -0.066 0.000 2.097 24 K HA 0.038 4.358 4.320 -0.000 0.000 0.206 24 K C 2.210 178.758 176.600 -0.087 0.000 1.049 24 K CA 0.989 57.231 56.287 -0.074 0.000 0.933 24 K CB -0.279 32.172 32.500 -0.083 0.000 0.717 24 K HN 0.281 nan 8.250 nan 0.000 0.442 25 L N 0.581 121.745 121.223 -0.098 0.000 2.044 25 L HA -0.154 4.186 4.340 -0.000 0.000 0.205 25 L C 2.340 179.138 176.870 -0.119 0.000 1.075 25 L CA 1.071 55.844 54.840 -0.113 0.000 0.747 25 L CB -0.579 41.403 42.059 -0.127 0.000 0.903 25 L HN 0.184 nan 8.230 nan 0.000 0.435 26 L N -0.081 121.075 121.223 -0.111 0.000 2.043 26 L HA -0.262 4.078 4.340 -0.000 0.000 0.212 26 L C 2.561 179.383 176.870 -0.080 0.000 1.075 26 L CA 1.408 56.190 54.840 -0.097 0.000 0.752 26 L CB -0.520 41.490 42.059 -0.082 0.000 0.891 26 L HN 0.322 nan 8.230 nan 0.000 0.432 27 E N 0.137 120.294 120.200 -0.072 0.000 2.005 27 E HA -0.264 4.086 4.350 -0.000 0.000 0.198 27 E C 2.271 178.823 176.600 -0.081 0.000 1.010 27 E CA 1.464 57.825 56.400 -0.065 0.000 0.825 27 E CB -0.338 29.327 29.700 -0.058 0.000 0.769 27 E HN 0.365 nan 8.360 nan 0.000 0.456 28 L N 0.490 121.656 121.223 -0.095 0.000 2.043 28 L HA -0.252 4.088 4.340 -0.000 0.000 0.212 28 L C 2.451 179.219 176.870 -0.168 0.000 1.075 28 L CA 0.715 55.488 54.840 -0.112 0.000 0.752 28 L CB -0.348 41.648 42.059 -0.107 0.000 0.891 28 L HN 0.159 nan 8.230 nan 0.000 0.432 29 L N -0.313 120.786 121.223 -0.208 0.000 2.265 29 L HA -0.106 4.234 4.340 -0.000 0.000 0.215 29 L C 2.344 179.113 176.870 -0.167 0.000 1.117 29 L CA 1.807 56.460 54.840 -0.313 0.000 0.782 29 L CB -1.376 40.543 42.059 -0.234 0.000 0.914 29 L HN 0.220 nan 8.230 nan 0.000 0.441 30 G N 0.048 108.791 108.800 -0.095 0.000 2.454 30 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.214 30 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.214 30 G C 1.245 176.121 174.900 -0.040 0.000 1.217 30 G CA 0.690 45.763 45.100 -0.045 0.000 0.799 30 G HN 0.615 nan 8.290 nan 0.000 0.538 31 N N 0.369 119.039 118.700 -0.049 0.000 2.364 31 N HA -0.001 4.739 4.740 -0.000 0.000 0.183 31 N C 2.076 177.568 175.510 -0.029 0.000 1.022 31 N CA 0.555 53.586 53.050 -0.033 0.000 0.883 31 N CB -0.154 38.314 38.487 -0.032 0.000 0.965 31 N HN 0.362 nan 8.380 nan 0.000 0.438 32 L N 0.691 121.879 121.223 -0.057 0.000 2.023 32 L HA -0.055 4.285 4.340 -0.000 0.000 0.205 32 L C 2.598 179.483 176.870 0.025 0.000 1.073 32 L CA 1.216 56.032 54.840 -0.039 0.000 0.745 32 L CB -0.180 41.791 42.059 -0.147 0.000 0.900 32 L HN 0.158 nan 8.230 nan 0.000 0.435 33 K N -0.549 119.866 120.400 0.026 0.000 2.148 33 K HA -0.252 4.068 4.320 -0.000 0.000 0.204 33 K C 2.054 178.696 176.600 0.070 0.000 1.050 33 K CA 1.296 57.645 56.287 0.103 0.000 0.942 33 K CB -0.021 32.543 32.500 0.106 0.000 0.724 33 K HN 0.351 nan 8.250 nan 0.000 0.446 34 Q N 1.248 121.070 119.800 0.037 0.000 1.956 34 Q HA -0.230 4.110 4.340 -0.000 0.000 0.208 34 Q C 0.168 176.188 176.000 0.033 0.000 0.998 34 Q CA 2.302 58.122 55.803 0.028 0.000 0.855 34 Q CB -0.025 28.721 28.738 0.014 0.000 0.928 34 Q HN 0.470 nan 8.270 nan 0.000 0.418 35 E N 0.564 120.783 120.200 0.032 0.000 3.351 35 E HA 0.169 4.519 4.350 -0.000 0.000 0.220 35 E C -1.254 175.365 176.600 0.032 0.000 1.150 35 E CA -0.351 56.065 56.400 0.027 0.000 1.359 35 E CB 0.446 30.156 29.700 0.017 0.000 1.365 35 E HN 0.150 nan 8.360 nan 0.000 0.434 36 D N 1.888 122.312 120.400 0.039 0.000 2.358 36 D HA 0.073 4.713 4.640 -0.000 0.000 0.253 36 D C 0.455 176.793 176.300 0.063 0.000 1.288 36 D CA -0.757 53.271 54.000 0.047 0.000 0.950 36 D CB 1.503 42.323 40.800 0.033 0.000 1.197 36 D HN 0.059 nan 8.370 nan 0.000 0.550 37 V N 3.532 123.507 119.914 0.101 0.000 2.229 37 V HA -0.105 4.015 4.120 -0.000 0.000 0.243 37 V C 1.831 177.980 176.094 0.092 0.000 1.042 37 V CA 1.240 63.618 62.300 0.130 0.000 1.000 37 V CB -0.350 31.562 31.823 0.149 0.000 0.637 37 V HN 0.617 nan 8.190 nan 0.000 0.446 38 N N 0.367 119.110 118.700 0.072 0.000 2.336 38 N HA 0.081 4.821 4.740 -0.000 0.000 0.189 38 N C 0.345 175.852 175.510 -0.005 0.000 1.113 38 N CA 0.519 53.641 53.050 0.120 0.000 0.858 38 N CB 0.539 39.061 38.487 0.057 0.000 0.970 38 N HN 0.633 nan 8.380 nan 0.000 0.471 39 S N -0.368 115.270 115.700 -0.103 0.000 2.651 39 S HA 0.706 5.176 4.470 -0.000 0.000 0.279 39 S C -1.114 173.427 174.600 -0.098 0.000 1.148 39 S CA -0.794 57.155 58.200 -0.418 0.000 0.837 39 S CB 2.377 65.376 63.200 -0.335 0.000 1.138 39 S HN -0.118 nan 8.310 nan 0.000 0.478 40 L N 0.640 121.793 121.223 -0.117 0.000 2.393 40 L HA 0.754 5.094 4.340 -0.000 0.000 0.260 40 L C -0.507 176.357 176.870 -0.010 0.000 1.002 40 L CA -0.107 54.775 54.840 0.070 0.000 0.818 40 L CB 2.182 44.410 42.059 0.281 0.000 1.369 40 L HN 1.019 nan 8.230 nan 0.000 0.412 41 T N 3.406 117.962 114.554 0.002 0.000 2.824 41 T HA 0.704 5.054 4.350 -0.000 0.000 0.282 41 T C -0.314 174.383 174.700 -0.006 0.000 0.993 41 T CA -0.245 61.844 62.100 -0.017 0.000 0.967 41 T CB 1.107 69.958 68.868 -0.028 0.000 0.960 41 T HN 0.264 nan 8.240 nan 0.000 0.441 42 I N 3.534 124.102 120.570 -0.004 0.000 2.378 42 I HA 0.391 4.561 4.170 -0.000 0.000 0.291 42 I C -0.928 175.174 176.117 -0.024 0.000 0.992 42 I CA -1.044 60.256 61.300 0.000 0.000 1.154 42 I CB 1.805 39.825 38.000 0.035 0.000 1.315 42 I HN 0.295 nan 8.210 nan 0.000 0.448 43 L N 8.451 129.643 121.223 -0.052 0.000 2.265 43 L HA 0.439 4.779 4.340 -0.000 0.000 0.289 43 L C -0.495 176.347 176.870 -0.045 0.000 1.033 43 L CA -0.317 54.479 54.840 -0.074 0.000 0.814 43 L CB 1.340 43.303 42.059 -0.160 0.000 1.203 43 L HN 0.271 nan 8.230 nan 0.000 0.423 44 V N 6.868 126.762 119.914 -0.034 0.000 2.370 44 V HA 0.576 4.696 4.120 -0.000 0.000 0.279 44 V C 0.262 176.330 176.094 -0.043 0.000 1.029 44 V CA -0.292 61.993 62.300 -0.024 0.000 0.870 44 V CB 1.165 32.978 31.823 -0.016 0.000 0.984 44 V HN 0.806 nan 8.190 nan 0.000 0.451 45 M N 3.304 122.870 119.600 -0.056 0.000 2.520 45 M HA 0.803 5.283 4.480 -0.000 0.000 0.283 45 M C -0.069 176.100 176.300 -0.218 0.000 1.237 45 M CA -0.349 54.902 55.300 -0.082 0.000 0.885 45 M CB 2.906 35.496 32.600 -0.017 0.000 1.727 45 M HN 0.857 nan 8.290 nan 0.000 0.468 46 G N 1.198 109.861 108.800 -0.227 0.000 2.313 46 G HA2 0.283 4.243 3.960 -0.000 0.000 0.296 46 G HA3 0.283 4.243 3.960 -0.000 0.000 0.296 46 G C -1.963 172.837 174.900 -0.167 0.000 1.356 46 G CA -1.011 43.886 45.100 -0.339 0.000 0.833 46 G HN 0.589 nan 8.290 nan 0.000 0.552 47 K N -0.625 119.688 120.400 -0.145 0.000 2.136 47 K HA 0.485 4.805 4.320 -0.000 0.000 0.237 47 K C 0.991 177.550 176.600 -0.068 0.000 1.048 47 K CA 0.250 56.494 56.287 -0.072 0.000 0.880 47 K CB 0.347 32.815 32.500 -0.053 0.000 1.105 47 K HN 0.685 nan 8.250 nan 0.000 0.507 48 G N -0.945 107.828 108.800 -0.044 0.000 2.442 48 G HA2 0.370 4.330 3.960 -0.000 0.000 0.249 48 G HA3 0.370 4.330 3.960 -0.000 0.000 0.249 48 G C 0.667 175.540 174.900 -0.046 0.000 1.263 48 G CA 0.111 45.187 45.100 -0.039 0.000 0.846 48 G HN 0.737 nan 8.290 nan 0.000 0.555 49 G N -0.244 108.529 108.800 -0.045 0.000 2.153 49 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.252 49 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.252 49 G C 1.003 175.876 174.900 -0.044 0.000 0.994 49 G CA 0.976 46.049 45.100 -0.045 0.000 0.698 49 G HN 1.958 nan 8.290 nan 0.000 0.521 50 V N -2.991 116.895 119.914 -0.048 0.000 3.650 50 V HA 0.625 4.745 4.120 -0.000 0.000 0.271 50 V C 1.674 177.775 176.094 0.011 0.000 1.281 50 V CA 1.086 63.360 62.300 -0.043 0.000 1.120 50 V CB 0.095 31.873 31.823 -0.075 0.000 0.856 50 V HN 2.218 nan 8.190 nan 0.000 0.443 51 G N 0.792 109.590 108.800 -0.004 0.000 2.226 51 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.176 51 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.176 51 G C 0.447 175.331 174.900 -0.026 0.000 1.042 51 G CA 0.312 45.407 45.100 -0.008 0.000 0.732 51 G HN 0.470 nan 8.290 nan 0.000 0.494 52 K N 0.285 120.664 120.400 -0.034 0.000 1.978 52 K HA -0.064 4.256 4.320 -0.000 0.000 0.214 52 K C 2.614 179.203 176.600 -0.018 0.000 1.049 52 K CA 1.779 58.047 56.287 -0.032 0.000 0.939 52 K CB -0.331 32.140 32.500 -0.049 0.000 0.721 52 K HN 0.292 nan 8.250 nan 0.000 0.441 53 S N 1.011 116.697 115.700 -0.024 0.000 2.400 53 S HA -0.115 4.355 4.470 -0.000 0.000 0.232 53 S C 2.122 176.724 174.600 0.004 0.000 1.025 53 S CA 1.330 59.521 58.200 -0.015 0.000 0.993 53 S CB -0.172 63.014 63.200 -0.023 0.000 0.808 53 S HN 0.223 nan 8.310 nan 0.000 0.478 54 S N 1.197 116.895 115.700 -0.003 0.000 2.368 54 S HA -0.084 4.386 4.470 -0.000 0.000 0.224 54 S C 2.110 176.741 174.600 0.051 0.000 1.029 54 S CA 1.450 59.656 58.200 0.010 0.000 0.988 54 S CB -0.575 62.607 63.200 -0.031 0.000 0.838 54 S HN 0.600 nan 8.310 nan 0.000 0.462 55 T N 1.986 116.564 114.554 0.041 0.000 2.867 55 T HA -0.018 4.332 4.350 -0.000 0.000 0.268 55 T C 1.925 176.698 174.700 0.123 0.000 1.057 55 T CA 0.881 63.036 62.100 0.091 0.000 1.136 55 T CB -0.359 68.541 68.868 0.053 0.000 0.874 55 T HN 0.174 nan 8.240 nan 0.000 0.466 56 V N 2.682 122.641 119.914 0.075 0.000 2.287 56 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 56 V C 2.474 178.629 176.094 0.101 0.000 1.053 56 V CA 1.586 63.928 62.300 0.070 0.000 1.027 56 V CB -0.601 31.235 31.823 0.023 0.000 0.646 56 V HN 0.456 nan 8.190 nan 0.000 0.447 57 N N 0.818 119.575 118.700 0.096 0.000 2.120 57 N HA -0.136 4.604 4.740 -0.000 0.000 0.188 57 N C 2.128 177.751 175.510 0.189 0.000 1.024 57 N CA 1.946 55.065 53.050 0.114 0.000 0.852 57 N CB -0.479 38.059 38.487 0.084 0.000 1.003 57 N HN 0.665 nan 8.380 nan 0.000 0.424 58 S N 0.529 116.365 115.700 0.228 0.000 2.406 58 S HA 0.015 4.485 4.470 -0.000 0.000 0.228 58 S C 1.935 176.735 174.600 0.334 0.000 1.020 58 S CA 0.379 58.763 58.200 0.306 0.000 0.965 58 S CB -0.213 63.238 63.200 0.418 0.000 0.798 58 S HN 0.050 nan 8.310 nan 0.000 0.488 59 I N 2.401 123.159 120.570 0.312 0.000 2.226 59 I HA -0.040 4.130 4.170 -0.000 0.000 0.245 59 I C 2.168 178.624 176.117 0.564 0.000 1.100 59 I CA 0.672 62.187 61.300 0.358 0.000 1.374 59 I CB -1.176 36.983 38.000 0.266 0.000 1.057 59 I HN 0.306 nan 8.210 nan 0.000 0.413 60 I N 0.386 121.181 120.570 0.376 0.000 3.059 60 I HA 0.015 4.185 4.170 -0.000 0.000 0.270 60 I C 1.833 178.217 176.117 0.444 0.000 1.238 60 I CA 1.111 62.607 61.300 0.328 0.000 1.478 60 I CB -1.116 36.927 38.000 0.071 0.000 1.097 60 I HN 0.429 nan 8.210 nan 0.000 0.455 61 G N 2.192 111.228 108.800 0.394 0.000 2.143 61 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.249 61 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.249 61 G C 0.041 175.012 174.900 0.119 0.000 0.981 61 G CA 0.504 45.729 45.100 0.208 0.000 0.665 61 G HN 0.581 nan 8.290 nan 0.000 0.528 62 E N -1.606 118.671 120.200 0.129 0.000 2.388 62 E HA 0.458 4.807 4.350 -0.000 0.000 0.281 62 E C -0.596 176.047 176.600 0.070 0.000 1.046 62 E CA -1.254 55.193 56.400 0.079 0.000 0.825 62 E CB 0.801 30.534 29.700 0.055 0.000 1.243 62 E HN 0.097 nan 8.360 nan 0.000 0.438 63 R N 1.699 122.230 120.500 0.051 0.000 2.605 63 R HA 0.078 4.418 4.340 -0.000 0.000 0.271 63 R C 1.011 177.327 176.300 0.027 0.000 1.418 63 R CA 0.219 56.343 56.100 0.039 0.000 1.102 63 R CB 0.096 30.415 30.300 0.031 0.000 1.131 63 R HN 0.520 nan 8.270 nan 0.000 0.554 64 V N 0.460 120.388 119.914 0.023 0.000 2.581 64 V HA 0.035 4.155 4.120 -0.000 0.000 0.240 64 V C 1.105 177.200 176.094 0.001 0.000 1.054 64 V CA 0.173 62.478 62.300 0.009 0.000 1.076 64 V CB -0.239 31.583 31.823 -0.002 0.000 0.748 64 V HN 0.259 nan 8.190 nan 0.000 0.474 65 V N 1.492 121.407 119.914 0.001 0.000 2.649 65 V HA 0.650 4.770 4.120 -0.000 0.000 0.292 65 V C 0.501 176.592 176.094 -0.004 0.000 1.055 65 V CA -0.152 62.142 62.300 -0.009 0.000 1.023 65 V CB 0.796 32.609 31.823 -0.016 0.000 0.992 65 V HN 0.689 nan 8.190 nan 0.000 0.480 66 S N 4.284 119.979 115.700 -0.008 0.000 2.585 66 S HA 0.595 5.065 4.470 -0.000 0.000 0.273 66 S C -0.043 174.551 174.600 -0.011 0.000 1.339 66 S CA 0.026 58.223 58.200 -0.005 0.000 1.028 66 S CB 0.746 63.943 63.200 -0.005 0.000 0.906 66 S HN 1.875 nan 8.310 nan 0.000 0.528 67 I N -1.103 119.460 120.570 -0.011 0.000 2.914 67 I HA 0.393 4.563 4.170 -0.000 0.000 0.303 67 I C -0.033 176.060 176.117 -0.040 0.000 1.553 67 I CA -0.502 60.783 61.300 -0.026 0.000 0.799 67 I CB 0.629 38.612 38.000 -0.029 0.000 2.056 67 I HN 0.593 nan 8.210 nan 0.000 0.613 68 S N 3.398 119.082 115.700 -0.027 0.000 2.599 68 S HA 0.183 4.653 4.470 -0.000 0.000 0.303 68 S C -1.103 173.408 174.600 -0.149 0.000 1.267 68 S CA -0.046 58.128 58.200 -0.042 0.000 1.055 68 S CB 0.367 63.580 63.200 0.021 0.000 0.790 68 S HN 0.601 nan 8.310 nan 0.000 0.500 69 P HA 0.315 nan 4.420 nan 0.000 0.266 69 P C -0.119 176.697 177.300 -0.806 0.000 1.381 69 P CA 0.063 62.813 63.100 -0.583 0.000 0.940 69 P CB 0.059 31.291 31.700 -0.780 0.000 1.435 70 F N -0.268 119.685 119.950 0.006 0.000 2.699 70 F HA 0.286 4.813 4.527 -0.000 0.000 0.295 70 F C 1.342 177.144 175.800 0.003 0.000 1.052 70 F CA -0.092 57.911 58.000 0.005 0.000 1.239 70 F CB 0.284 39.288 39.000 0.006 0.000 1.018 70 F HN -0.077 nan 8.300 nan 0.000 0.627 71 Q N -2.010 117.875 119.800 0.142 0.000 2.893 71 Q HA 0.457 4.797 4.340 -0.000 0.000 0.331 71 Q C -0.050 175.971 176.000 0.036 0.000 0.893 71 Q CA -0.340 55.510 55.803 0.079 0.000 0.783 71 Q CB 1.509 30.297 28.738 0.084 0.000 1.440 71 Q HN -0.197 nan 8.270 nan 0.000 0.508 72 S N -0.778 114.937 115.700 0.024 0.000 2.327 72 S HA -0.099 4.371 4.470 -0.000 0.000 0.213 72 S C 1.343 175.941 174.600 -0.004 0.000 1.032 72 S CA 1.325 59.529 58.200 0.005 0.000 0.960 72 S CB -0.084 63.118 63.200 0.004 0.000 0.900 72 S HN 0.668 nan 8.310 nan 0.000 0.469 73 E N 0.085 120.285 120.200 -0.000 0.000 2.290 73 E HA 0.146 4.496 4.350 -0.000 0.000 0.197 73 E C 1.883 178.480 176.600 -0.005 0.000 0.948 73 E CA 0.726 57.128 56.400 0.004 0.000 0.895 73 E CB -0.577 29.129 29.700 0.010 0.000 0.865 73 E HN 0.398 nan 8.360 nan 0.000 0.486 74 G N 2.550 111.342 108.800 -0.013 0.000 3.025 74 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.219 74 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.219 74 G C -0.673 174.218 174.900 -0.015 0.000 1.229 74 G CA 1.826 46.915 45.100 -0.018 0.000 0.764 74 G HN 0.358 nan 8.290 nan 0.000 0.857 75 P HA -0.142 nan 4.420 nan 0.000 0.211 75 P C 1.027 178.292 177.300 -0.058 0.000 0.948 75 P CA 2.026 65.102 63.100 -0.039 0.000 1.010 75 P CB -0.191 31.485 31.700 -0.040 0.000 0.737 76 R N -0.199 120.257 120.500 -0.073 0.000 2.643 76 R HA 0.420 4.760 4.340 -0.000 0.000 0.272 76 R C -2.815 173.367 176.300 -0.197 0.000 0.995 76 R CA -2.159 53.881 56.100 -0.101 0.000 1.032 76 R CB -0.607 29.656 30.300 -0.063 0.000 1.126 76 R HN -0.015 nan 8.270 nan 0.000 0.505 77 P HA 0.080 nan 4.420 nan 0.000 0.269 77 P C -0.738 176.141 177.300 -0.701 0.000 1.215 77 P CA -0.368 62.367 63.100 -0.608 0.000 0.780 77 P CB 0.766 31.838 31.700 -1.047 0.000 0.898 78 V N -0.412 119.188 119.914 -0.522 0.000 2.888 78 V HA 0.632 4.752 4.120 -0.000 0.000 0.309 78 V C -0.896 175.131 176.094 -0.112 0.000 1.114 78 V CA -0.946 61.200 62.300 -0.256 0.000 0.940 78 V CB 2.142 33.899 31.823 -0.111 0.000 1.021 78 V HN 0.474 nan 8.190 nan 0.000 0.426 79 M N 4.198 123.862 119.600 0.107 0.000 2.205 79 M HA 0.738 5.218 4.480 -0.000 0.000 0.344 79 M C -1.577 174.745 176.300 0.036 0.000 1.085 79 M CA -0.636 54.733 55.300 0.115 0.000 1.001 79 M CB 1.725 34.459 32.600 0.222 0.000 1.626 79 M HN 0.723 nan 8.290 nan 0.000 0.442 80 V N 3.707 123.611 119.914 -0.017 0.000 2.417 80 V HA 0.475 4.595 4.120 -0.000 0.000 0.291 80 V C -0.492 175.541 176.094 -0.102 0.000 1.024 80 V CA -0.445 61.822 62.300 -0.055 0.000 0.861 80 V CB 1.849 33.633 31.823 -0.066 0.000 0.985 80 V HN 0.892 nan 8.190 nan 0.000 0.436 81 S N 5.671 121.303 115.700 -0.113 0.000 2.659 81 S HA 0.634 5.104 4.470 -0.000 0.000 0.312 81 S C -0.571 173.918 174.600 -0.186 0.000 1.114 81 S CA -0.824 57.285 58.200 -0.152 0.000 1.063 81 S CB 0.972 64.109 63.200 -0.105 0.000 0.996 81 S HN 0.575 nan 8.310 nan 0.000 0.478 82 R N 1.779 122.102 120.500 -0.295 0.000 2.670 82 R HA 0.614 4.954 4.340 -0.000 0.000 0.289 82 R C -0.258 175.947 176.300 -0.159 0.000 0.965 82 R CA -0.582 55.349 56.100 -0.281 0.000 0.899 82 R CB 1.938 31.869 30.300 -0.614 0.000 1.173 82 R HN 0.738 nan 8.270 nan 0.000 0.456 83 S N 1.410 117.122 115.700 0.020 0.000 2.638 83 S HA 0.828 5.298 4.470 -0.000 0.000 0.298 83 S C -0.381 174.393 174.600 0.289 0.000 1.111 83 S CA -0.815 57.452 58.200 0.112 0.000 1.027 83 S CB 2.508 65.739 63.200 0.051 0.000 1.064 83 S HN 0.603 nan 8.310 nan 0.000 0.525 84 R N 0.207 120.888 120.500 0.302 0.000 3.070 84 R HA 0.484 4.824 4.340 -0.000 0.000 0.249 84 R C -0.332 176.097 176.300 0.215 0.000 1.124 84 R CA 0.676 56.932 56.100 0.259 0.000 1.111 84 R CB 0.489 30.959 30.300 0.285 0.000 1.268 84 R HN 2.052 nan 8.270 nan 0.000 0.466 85 A N 2.502 125.398 122.820 0.127 0.000 2.799 85 A HA -0.054 4.266 4.320 -0.000 0.000 0.287 85 A C 1.342 179.001 177.584 0.125 0.000 1.484 85 A CA 2.144 54.240 52.037 0.098 0.000 0.813 85 A CB -2.161 16.885 19.000 0.075 0.000 1.009 85 A HN 2.372 nan 8.150 nan 0.000 0.545 86 G N -2.998 105.877 108.800 0.126 0.000 2.253 86 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.251 86 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.251 86 G C 0.197 175.192 174.900 0.159 0.000 0.998 86 G CA 0.525 45.694 45.100 0.115 0.000 0.621 86 G HN 2.073 nan 8.290 nan 0.000 0.524 87 F N 3.013 123.011 119.950 0.080 0.000 2.396 87 F HA 0.658 5.185 4.527 -0.000 0.000 0.343 87 F C 0.405 176.267 175.800 0.103 0.000 1.104 87 F CA 0.171 58.228 58.000 0.095 0.000 1.161 87 F CB 1.512 40.589 39.000 0.128 0.000 1.146 87 F HN 0.002 nan 8.300 nan 0.000 0.522 88 T N 7.354 121.437 114.554 -0.784 0.000 2.823 88 T HA 0.463 4.813 4.350 -0.000 0.000 0.279 88 T C -1.185 172.969 174.700 -0.911 0.000 0.998 88 T CA -0.488 61.263 62.100 -0.582 0.000 0.994 88 T CB 1.388 70.044 68.868 -0.354 0.000 0.960 88 T HN 0.514 nan 8.240 nan 0.000 0.448 89 L N 3.976 124.926 121.223 -0.453 0.000 2.295 89 L HA 0.522 4.862 4.340 -0.000 0.000 0.285 89 L C -0.673 176.038 176.870 -0.265 0.000 1.035 89 L CA -0.367 54.299 54.840 -0.290 0.000 0.806 89 L CB 0.872 42.769 42.059 -0.269 0.000 1.214 89 L HN 0.516 nan 8.230 nan 0.000 0.426 90 N N 6.853 125.451 118.700 -0.171 0.000 2.524 90 N HA 0.368 5.108 4.740 -0.000 0.000 0.261 90 N C -1.171 174.297 175.510 -0.070 0.000 0.998 90 N CA -0.447 52.531 53.050 -0.120 0.000 0.915 90 N CB 1.902 40.333 38.487 -0.092 0.000 1.187 90 N HN 0.391 nan 8.380 nan 0.000 0.507 91 I N 3.067 123.595 120.570 -0.071 0.000 2.315 91 I HA 0.407 4.577 4.170 -0.000 0.000 0.291 91 I C 0.618 176.723 176.117 -0.020 0.000 1.006 91 I CA -0.569 60.709 61.300 -0.036 0.000 1.265 91 I CB 0.773 38.752 38.000 -0.035 0.000 1.387 91 I HN 0.278 nan 8.210 nan 0.000 0.475 92 I N 5.238 125.801 120.570 -0.011 0.000 2.312 92 I HA 0.214 4.384 4.170 -0.000 0.000 0.290 92 I C 0.003 176.082 176.117 -0.063 0.000 1.008 92 I CA -0.332 60.957 61.300 -0.019 0.000 1.226 92 I CB 1.268 39.282 38.000 0.023 0.000 1.371 92 I HN 0.465 nan 8.210 nan 0.000 0.468 93 D N 4.967 125.307 120.400 -0.101 0.000 2.181 93 D HA 0.591 5.231 4.640 -0.000 0.000 0.248 93 D C -0.593 175.616 176.300 -0.153 0.000 1.020 93 D CA -0.008 53.932 54.000 -0.099 0.000 0.891 93 D CB 1.690 42.443 40.800 -0.078 0.000 1.187 93 D HN 0.615 nan 8.370 nan 0.000 0.443 94 T N -0.102 114.383 114.554 -0.116 0.000 2.894 94 T HA 0.673 5.023 4.350 -0.000 0.000 0.309 94 T C -2.872 171.778 174.700 -0.083 0.000 1.208 94 T CA -1.705 60.324 62.100 -0.117 0.000 1.016 94 T CB 1.623 70.443 68.868 -0.081 0.000 1.192 94 T HN 0.080 nan 8.240 nan 0.000 0.491 95 P HA 0.382 nan 4.420 nan 0.000 0.273 95 P C 0.535 177.812 177.300 -0.039 0.000 1.250 95 P CA -0.135 62.934 63.100 -0.051 0.000 0.793 95 P CB 0.041 31.715 31.700 -0.042 0.000 1.011 96 G N 0.690 109.469 108.800 -0.034 0.000 2.340 96 G HA2 0.115 4.075 3.960 -0.000 0.000 0.245 96 G HA3 0.115 4.075 3.960 -0.000 0.000 0.245 96 G C 0.810 175.702 174.900 -0.013 0.000 1.294 96 G CA -0.396 44.685 45.100 -0.031 0.000 0.896 96 G HN 0.470 nan 8.290 nan 0.000 0.522 97 L N 2.188 123.407 121.223 -0.007 0.000 2.478 97 L HA 0.167 4.507 4.340 -0.000 0.000 0.223 97 L C 0.709 177.596 176.870 0.028 0.000 1.140 97 L CA 0.382 55.232 54.840 0.017 0.000 0.842 97 L CB -0.334 41.745 42.059 0.033 0.000 0.953 97 L HN 0.373 nan 8.230 nan 0.000 0.452 98 I N 0.187 120.768 120.570 0.019 0.000 2.493 98 I HA 0.392 4.562 4.170 -0.000 0.000 0.298 98 I C -0.470 175.665 176.117 0.030 0.000 0.998 98 I CA -0.253 61.066 61.300 0.031 0.000 1.137 98 I CB 1.900 39.910 38.000 0.016 0.000 1.310 98 I HN -0.047 nan 8.210 nan 0.000 0.445 99 E N 3.581 123.813 120.200 0.055 0.000 2.537 99 E HA 0.512 4.862 4.350 -0.000 0.000 0.301 99 E C -0.267 176.395 176.600 0.104 0.000 0.990 99 E CA 0.138 56.573 56.400 0.058 0.000 0.828 99 E CB 1.312 31.041 29.700 0.049 0.000 1.243 99 E HN 0.913 nan 8.360 nan 0.000 0.414 100 G N 2.458 111.313 108.800 0.091 0.000 2.598 100 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.269 100 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.269 100 G C 0.587 175.512 174.900 0.042 0.000 1.289 100 G CA 0.023 45.197 45.100 0.123 0.000 0.926 100 G HN 1.367 nan 8.290 nan 0.000 0.567 101 G N -0.906 107.839 108.800 -0.092 0.000 3.949 101 G HA2 0.572 4.532 3.960 -0.000 0.000 0.295 101 G HA3 0.572 4.532 3.960 -0.000 0.000 0.295 101 G C -0.290 174.360 174.900 -0.417 0.000 1.286 101 G CA 0.174 45.119 45.100 -0.258 0.000 1.171 101 G HN 0.592 nan 8.290 nan 0.000 0.586 102 Y N -0.986 119.316 120.300 0.004 0.000 2.665 102 Y HA 0.494 5.044 4.550 -0.000 0.000 0.336 102 Y C 0.400 176.304 175.900 0.006 0.000 1.085 102 Y CA -1.508 56.595 58.100 0.005 0.000 1.096 102 Y CB 1.148 39.609 38.460 0.003 0.000 1.301 102 Y HN -0.123 nan 8.280 nan 0.000 0.493 103 I N 1.391 122.075 120.570 0.191 0.000 2.696 103 I HA -0.055 4.115 4.170 -0.000 0.000 0.284 103 I C 0.313 176.486 176.117 0.093 0.000 1.129 103 I CA 0.274 61.638 61.300 0.107 0.000 1.410 103 I CB 0.583 38.630 38.000 0.078 0.000 1.399 103 I HN 0.682 nan 8.210 nan 0.000 0.579 104 N N 4.594 123.329 118.700 0.058 0.000 2.719 104 N HA 0.016 4.756 4.740 -0.000 0.000 0.243 104 N C 0.503 176.024 175.510 0.019 0.000 1.104 104 N CA -0.455 52.617 53.050 0.036 0.000 0.981 104 N CB 0.491 38.994 38.487 0.027 0.000 1.290 104 N HN 0.396 nan 8.380 nan 0.000 0.513 105 D N 2.516 122.922 120.400 0.010 0.000 2.106 105 D HA -0.265 4.375 4.640 -0.000 0.000 0.191 105 D C 1.796 178.093 176.300 -0.004 0.000 0.997 105 D CA 1.282 55.282 54.000 -0.001 0.000 0.834 105 D CB 0.024 40.816 40.800 -0.014 0.000 0.956 105 D HN 0.656 nan 8.370 nan 0.000 0.448 106 M N 0.557 120.154 119.600 -0.005 0.000 2.106 106 M HA -0.218 4.262 4.480 -0.000 0.000 0.259 106 M C 2.025 178.327 176.300 0.002 0.000 1.068 106 M CA 2.115 57.413 55.300 -0.003 0.000 1.100 106 M CB 0.054 32.652 32.600 -0.004 0.000 1.351 106 M HN -0.009 nan 8.290 nan 0.000 0.404 107 A N 0.417 123.239 122.820 0.003 0.000 1.902 107 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 107 A C 2.015 179.604 177.584 0.009 0.000 1.181 107 A CA 1.571 53.609 52.037 0.003 0.000 0.623 107 A CB -1.032 17.968 19.000 0.001 0.000 0.818 107 A HN 0.587 nan 8.150 nan 0.000 0.443 108 L N 0.565 121.794 121.223 0.010 0.000 2.042 108 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 108 L C 1.881 178.757 176.870 0.010 0.000 1.076 108 L CA 2.166 57.012 54.840 0.010 0.000 0.749 108 L CB -0.915 41.139 42.059 -0.008 0.000 0.893 108 L HN 0.354 nan 8.230 nan 0.000 0.432 109 N N -0.162 118.541 118.700 0.004 0.000 2.058 109 N HA -0.157 4.583 4.740 -0.000 0.000 0.191 109 N C 1.982 177.511 175.510 0.032 0.000 1.037 109 N CA 1.921 54.975 53.050 0.008 0.000 0.848 109 N CB -0.393 38.095 38.487 0.001 0.000 1.021 109 N HN 0.374 nan 8.380 nan 0.000 0.422 110 I N 0.922 121.512 120.570 0.032 0.000 2.151 110 I HA -0.277 3.893 4.170 -0.000 0.000 0.243 110 I C 1.954 178.122 176.117 0.084 0.000 1.080 110 I CA 0.978 62.308 61.300 0.050 0.000 1.339 110 I CB -0.260 37.756 38.000 0.028 0.000 1.039 110 I HN 0.047 nan 8.210 nan 0.000 0.409 111 I N 0.601 121.210 120.570 0.065 0.000 2.118 111 I HA -0.366 3.804 4.170 -0.000 0.000 0.241 111 I C 2.525 178.758 176.117 0.194 0.000 1.070 111 I CA 1.727 63.090 61.300 0.105 0.000 1.327 111 I CB -0.386 37.676 38.000 0.104 0.000 1.034 111 I HN 0.107 nan 8.210 nan 0.000 0.405 112 K N 0.356 120.850 120.400 0.156 0.000 2.015 112 K HA -0.216 4.104 4.320 -0.000 0.000 0.216 112 K C 2.251 178.931 176.600 0.133 0.000 1.052 112 K CA 2.190 58.572 56.287 0.158 0.000 0.937 112 K CB -0.384 32.141 32.500 0.041 0.000 0.719 112 K HN 0.174 nan 8.250 nan 0.000 0.446 113 S N 0.471 116.230 115.700 0.098 0.000 2.390 113 S HA -0.253 4.217 4.470 -0.000 0.000 0.234 113 S C 1.688 176.345 174.600 0.094 0.000 1.063 113 S CA 1.925 60.172 58.200 0.078 0.000 1.108 113 S CB -0.517 62.734 63.200 0.085 0.000 0.975 113 S HN 0.333 nan 8.310 nan 0.000 0.442 114 F N 1.461 121.417 119.950 0.010 0.000 2.234 114 F HA 0.013 4.539 4.527 -0.000 0.000 0.299 114 F C 1.450 177.244 175.800 -0.010 0.000 1.087 114 F CA 0.909 58.909 58.000 0.000 0.000 1.340 114 F CB -0.021 38.980 39.000 0.002 0.000 1.031 114 F HN 0.107 nan 8.300 nan 0.000 0.500 115 L N 0.780 122.099 121.223 0.161 0.000 2.627 115 L HA 0.054 4.394 4.340 -0.000 0.000 0.233 115 L C 0.092 176.919 176.870 -0.072 0.000 1.144 115 L CA 0.291 55.159 54.840 0.047 0.000 0.892 115 L CB -1.732 40.372 42.059 0.076 0.000 1.039 115 L HN 0.050 nan 8.230 nan 0.000 0.442 116 L N 1.041 122.210 121.223 -0.090 0.000 2.410 116 L HA 0.126 4.466 4.340 -0.000 0.000 0.273 116 L C 0.758 177.540 176.870 -0.147 0.000 1.144 116 L CA 0.808 55.573 54.840 -0.126 0.000 0.863 116 L CB 0.001 42.010 42.059 -0.083 0.000 1.140 116 L HN 0.245 nan 8.230 nan 0.000 0.463 117 D N 1.020 121.287 120.400 -0.220 0.000 2.946 117 D HA -0.199 4.441 4.640 -0.000 0.000 0.202 117 D C 0.319 176.666 176.300 0.078 0.000 1.068 117 D CA 1.003 54.979 54.000 -0.040 0.000 1.011 117 D CB -0.553 40.289 40.800 0.069 0.000 1.105 117 D HN 0.554 nan 8.370 nan 0.000 0.425 118 K N 0.168 120.532 120.400 -0.061 0.000 2.127 118 K HA 0.552 4.872 4.320 -0.000 0.000 0.240 118 K C 0.284 176.925 176.600 0.068 0.000 1.024 118 K CA -0.079 56.208 56.287 0.000 0.000 0.918 118 K CB 0.836 33.300 32.500 -0.060 0.000 1.108 118 K HN -0.133 nan 8.250 nan 0.000 0.485 119 T N 1.272 115.873 114.554 0.078 0.000 2.879 119 T HA 0.401 4.751 4.350 -0.000 0.000 0.290 119 T C -0.325 174.371 174.700 -0.007 0.000 0.993 119 T CA -0.614 61.542 62.100 0.092 0.000 0.975 119 T CB 0.647 69.598 68.868 0.139 0.000 0.981 119 T HN 0.299 nan 8.240 nan 0.000 0.439 120 I N 3.144 123.680 120.570 -0.057 0.000 2.304 120 I HA 0.257 4.427 4.170 -0.000 0.000 0.291 120 I C 0.683 176.764 176.117 -0.061 0.000 1.018 120 I CA -0.302 60.933 61.300 -0.108 0.000 1.260 120 I CB 1.155 39.011 38.000 -0.239 0.000 1.390 120 I HN 0.639 nan 8.210 nan 0.000 0.475 121 D N 4.837 125.219 120.400 -0.031 0.000 2.277 121 D HA 0.121 4.761 4.640 -0.000 0.000 0.209 121 D C 0.149 176.448 176.300 -0.002 0.000 0.970 121 D CA 1.099 55.099 54.000 0.000 0.000 0.874 121 D CB 0.827 41.645 40.800 0.031 0.000 0.982 121 D HN 0.180 nan 8.370 nan 0.000 0.504 122 V N 1.465 121.370 119.914 -0.015 0.000 2.777 122 V HA 0.235 4.355 4.120 -0.000 0.000 0.306 122 V C -1.170 174.902 176.094 -0.038 0.000 1.112 122 V CA -0.980 61.317 62.300 -0.005 0.000 0.917 122 V CB 2.957 34.803 31.823 0.039 0.000 1.018 122 V HN -0.093 nan 8.190 nan 0.000 0.426 123 L N 5.296 126.489 121.223 -0.051 0.000 2.280 123 L HA 0.650 4.990 4.340 -0.000 0.000 0.287 123 L C -0.828 176.059 176.870 0.029 0.000 1.023 123 L CA -0.251 54.549 54.840 -0.066 0.000 0.819 123 L CB 1.174 43.126 42.059 -0.179 0.000 1.212 123 L HN 0.633 nan 8.230 nan 0.000 0.420 124 L N 6.215 127.467 121.223 0.049 0.000 2.270 124 L HA 0.309 4.649 4.340 -0.000 0.000 0.286 124 L C -1.165 175.781 176.870 0.126 0.000 1.059 124 L CA -0.009 54.891 54.840 0.101 0.000 0.839 124 L CB 0.362 42.467 42.059 0.076 0.000 1.221 124 L HN 0.604 nan 8.230 nan 0.000 0.431 125 Y N 4.987 125.333 120.300 0.078 0.000 2.556 125 Y HA 0.469 5.019 4.550 -0.000 0.000 0.352 125 Y C -0.296 175.657 175.900 0.089 0.000 1.006 125 Y CA -0.323 57.841 58.100 0.108 0.000 1.277 125 Y CB 0.512 39.089 38.460 0.196 0.000 1.136 125 Y HN 0.349 nan 8.280 nan 0.000 0.523 126 V N 5.555 125.385 119.914 -0.141 0.000 2.837 126 V HA 0.504 4.624 4.120 -0.000 0.000 0.310 126 V C -0.289 175.726 176.094 -0.131 0.000 1.059 126 V CA -0.514 61.749 62.300 -0.062 0.000 1.004 126 V CB 1.716 33.503 31.823 -0.060 0.000 1.045 126 V HN 0.768 nan 8.190 nan 0.000 0.465 127 D N 0.657 121.043 120.400 -0.022 0.000 2.798 127 D HA 0.241 4.880 4.640 -0.000 0.000 0.265 127 D C -1.058 175.232 176.300 -0.018 0.000 1.223 127 D CA -0.739 53.249 54.000 -0.021 0.000 0.743 127 D CB 1.694 42.532 40.800 0.064 0.000 1.276 127 D HN 0.452 nan 8.370 nan 0.000 0.421 128 R N 1.147 121.599 120.500 -0.080 0.000 2.459 128 R HA 0.322 4.662 4.340 -0.000 0.000 0.281 128 R C 1.091 177.315 176.300 -0.126 0.000 1.050 128 R CA -0.625 55.383 56.100 -0.154 0.000 1.055 128 R CB 1.226 31.300 30.300 -0.377 0.000 1.045 128 R HN 0.297 nan 8.270 nan 0.000 0.495 129 L N 2.070 123.217 121.223 -0.126 0.000 2.072 129 L HA -0.113 4.227 4.340 -0.000 0.000 0.205 129 L C 0.826 177.582 176.870 -0.190 0.000 1.079 129 L CA 1.808 56.617 54.840 -0.053 0.000 0.752 129 L CB -0.221 41.813 42.059 -0.042 0.000 0.906 129 L HN 0.681 nan 8.230 nan 0.000 0.436 130 D N 0.170 120.193 120.400 -0.628 0.000 2.977 130 D HA 0.240 4.880 4.640 -0.000 0.000 0.241 130 D C 0.129 175.992 176.300 -0.728 0.000 1.206 130 D CA 0.344 53.734 54.000 -1.016 0.000 0.902 130 D CB -0.501 39.440 40.800 -1.432 0.000 1.131 130 D HN 0.292 nan 8.370 nan 0.000 0.447 131 A N -0.004 122.543 122.820 -0.455 0.000 2.380 131 A HA 0.560 4.880 4.320 -0.000 0.000 0.315 131 A C -0.733 176.669 177.584 -0.303 0.000 1.101 131 A CA -0.815 50.944 52.037 -0.464 0.000 0.771 131 A CB 1.052 19.907 19.000 -0.242 0.000 1.287 131 A HN 0.151 nan 8.150 nan 0.000 0.436 132 Y N 0.109 120.437 120.300 0.047 0.000 2.445 132 Y HA 0.304 4.854 4.550 -0.000 0.000 0.247 132 Y C 0.796 176.690 175.900 -0.011 0.000 1.129 132 Y CA -0.161 57.968 58.100 0.047 0.000 1.251 132 Y CB 0.466 38.971 38.460 0.075 0.000 1.176 132 Y HN 0.446 nan 8.280 nan 0.000 0.522 133 R N 0.125 120.680 120.500 0.092 0.000 2.744 133 R HA 0.663 5.003 4.340 -0.000 0.000 0.279 133 R C -1.393 174.904 176.300 -0.004 0.000 0.977 133 R CA -0.904 55.220 56.100 0.039 0.000 0.906 133 R CB 2.711 33.038 30.300 0.044 0.000 1.197 133 R HN -0.199 nan 8.270 nan 0.000 0.463 134 V N 3.074 122.979 119.914 -0.015 0.000 2.495 134 V HA 0.347 4.467 4.120 -0.000 0.000 0.298 134 V C -0.567 175.514 176.094 -0.021 0.000 1.031 134 V CA -0.443 61.843 62.300 -0.023 0.000 0.871 134 V CB 1.877 33.676 31.823 -0.040 0.000 0.988 134 V HN 0.934 nan 8.190 nan 0.000 0.432 135 D N 2.538 122.927 120.400 -0.017 0.000 2.812 135 D HA 0.206 4.846 4.640 -0.000 0.000 0.318 135 D C 0.702 176.989 176.300 -0.021 0.000 1.234 135 D CA -0.723 53.264 54.000 -0.021 0.000 0.989 135 D CB 0.482 41.269 40.800 -0.022 0.000 1.442 135 D HN 0.190 nan 8.370 nan 0.000 0.537 136 N N -0.759 117.925 118.700 -0.026 0.000 2.182 136 N HA -0.163 4.577 4.740 -0.000 0.000 0.192 136 N C 1.515 177.016 175.510 -0.015 0.000 1.007 136 N CA 1.547 54.583 53.050 -0.025 0.000 0.873 136 N CB -0.247 38.219 38.487 -0.034 0.000 0.998 136 N HN 0.482 nan 8.380 nan 0.000 0.436 137 L N -0.121 121.090 121.223 -0.019 0.000 2.131 137 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 137 L C 1.587 178.473 176.870 0.028 0.000 1.092 137 L CA 1.144 55.979 54.840 -0.008 0.000 0.759 137 L CB -0.476 41.569 42.059 -0.023 0.000 0.903 137 L HN 0.304 nan 8.230 nan 0.000 0.435 138 D N 0.037 120.458 120.400 0.035 0.000 2.103 138 D HA -0.192 4.448 4.640 -0.000 0.000 0.199 138 D C 2.023 178.366 176.300 0.071 0.000 0.978 138 D CA 1.002 55.052 54.000 0.083 0.000 0.829 138 D CB 0.017 40.854 40.800 0.062 0.000 0.981 138 D HN 0.206 nan 8.370 nan 0.000 0.464 139 K N 0.963 121.373 120.400 0.016 0.000 2.034 139 K HA -0.155 4.165 4.320 -0.000 0.000 0.214 139 K C 2.356 178.973 176.600 0.030 0.000 1.051 139 K CA 0.975 57.259 56.287 -0.005 0.000 0.931 139 K CB -0.206 32.281 32.500 -0.021 0.000 0.715 139 K HN 0.060 nan 8.250 nan 0.000 0.446 140 L N 0.320 121.567 121.223 0.040 0.000 2.079 140 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 140 L C 2.345 179.274 176.870 0.099 0.000 1.081 140 L CA 1.043 55.917 54.840 0.057 0.000 0.752 140 L CB -0.446 41.640 42.059 0.045 0.000 0.896 140 L HN 0.123 nan 8.230 nan 0.000 0.433 141 V N 0.042 120.037 119.914 0.135 0.000 2.307 141 V HA -0.256 3.864 4.120 -0.000 0.000 0.245 141 V C 2.762 179.039 176.094 0.305 0.000 1.045 141 V CA 1.761 64.184 62.300 0.205 0.000 1.024 141 V CB -0.804 31.153 31.823 0.225 0.000 0.651 141 V HN 0.471 nan 8.190 nan 0.000 0.449 142 A N -0.439 122.553 122.820 0.287 0.000 1.902 142 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 142 A C 2.353 180.105 177.584 0.281 0.000 1.181 142 A CA 2.142 54.361 52.037 0.304 0.000 0.623 142 A CB -0.514 18.426 19.000 -0.100 0.000 0.818 142 A HN 0.483 nan 8.150 nan 0.000 0.443 143 K N -0.411 120.072 120.400 0.139 0.000 2.032 143 K HA -0.161 4.159 4.320 -0.000 0.000 0.209 143 K C 2.148 178.821 176.600 0.122 0.000 1.048 143 K CA 1.409 57.758 56.287 0.103 0.000 0.927 143 K CB -0.308 32.225 32.500 0.054 0.000 0.712 143 K HN 0.403 nan 8.250 nan 0.000 0.441 144 A N 0.689 123.580 122.820 0.119 0.000 1.968 144 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 144 A C 2.012 179.631 177.584 0.059 0.000 1.169 144 A CA 0.995 53.072 52.037 0.067 0.000 0.638 144 A CB -0.325 18.709 19.000 0.057 0.000 0.812 144 A HN 0.289 nan 8.150 nan 0.000 0.446 145 I N -0.389 120.297 120.570 0.193 0.000 2.202 145 I HA -0.200 3.970 4.170 -0.000 0.000 0.242 145 I C 2.599 178.821 176.117 0.175 0.000 1.091 145 I CA 1.808 63.235 61.300 0.212 0.000 1.368 145 I CB -0.435 37.768 38.000 0.339 0.000 1.058 145 I HN 0.234 nan 8.210 nan 0.000 0.410 146 T N -0.077 114.683 114.554 0.344 0.000 2.720 146 T HA -0.191 4.159 4.350 -0.000 0.000 0.268 146 T C 1.502 176.263 174.700 0.101 0.000 1.037 146 T CA 1.556 63.842 62.100 0.311 0.000 1.144 146 T CB -0.364 68.735 68.868 0.385 0.000 0.864 146 T HN 0.289 nan 8.240 nan 0.000 0.444 147 D N 0.907 121.330 120.400 0.039 0.000 2.221 147 D HA -0.026 4.614 4.640 -0.000 0.000 0.204 147 D C 2.203 178.415 176.300 -0.146 0.000 0.982 147 D CA 0.907 54.886 54.000 -0.035 0.000 0.857 147 D CB -0.115 40.667 40.800 -0.030 0.000 0.934 147 D HN 0.342 nan 8.370 nan 0.000 0.475 148 S N -0.925 114.585 115.700 -0.316 0.000 2.468 148 S HA 0.094 4.564 4.470 -0.000 0.000 0.226 148 S C 1.055 175.200 174.600 -0.759 0.000 1.051 148 S CA 0.013 57.821 58.200 -0.653 0.000 0.943 148 S CB 0.250 62.843 63.200 -1.013 0.000 0.810 148 S HN 0.177 nan 8.310 nan 0.000 0.509 149 F N 1.138 121.079 119.950 -0.014 0.000 2.746 149 F HA 0.517 5.044 4.527 -0.000 0.000 0.320 149 F C 1.080 176.866 175.800 -0.023 0.000 1.097 149 F CA -0.186 57.790 58.000 -0.039 0.000 1.195 149 F CB 0.133 39.085 39.000 -0.081 0.000 1.056 149 F HN 0.210 nan 8.300 nan 0.000 0.562 150 G N 1.160 110.031 108.800 0.119 0.000 2.719 150 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.686 150 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.686 150 G C 0.513 175.510 174.900 0.162 0.000 1.201 150 G CA -0.611 44.561 45.100 0.120 0.000 0.768 150 G HN 0.180 nan 8.290 nan 0.000 0.629 151 K N 0.738 121.264 120.400 0.210 0.000 2.242 151 K HA -0.223 4.097 4.320 -0.000 0.000 0.206 151 K C 2.768 179.531 176.600 0.272 0.000 1.045 151 K CA 1.907 58.387 56.287 0.320 0.000 0.930 151 K CB -0.288 32.336 32.500 0.206 0.000 0.726 151 K HN 0.906 nan 8.250 nan 0.000 0.462 152 G N 1.732 110.619 108.800 0.146 0.000 2.475 152 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.220 152 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.220 152 G C 1.438 176.360 174.900 0.037 0.000 1.125 152 G CA 0.699 45.855 45.100 0.094 0.000 0.755 152 G HN 0.310 nan 8.290 nan 0.000 0.565 153 I N -0.830 119.697 120.570 -0.072 0.000 2.493 153 I HA -0.087 4.083 4.170 -0.000 0.000 0.254 153 I C 2.194 178.130 176.117 -0.302 0.000 1.160 153 I CA 0.835 61.983 61.300 -0.253 0.000 1.445 153 I CB -0.019 37.741 38.000 -0.399 0.000 1.086 153 I HN 0.379 nan 8.210 nan 0.000 0.433 154 W N 0.713 122.047 121.300 0.057 0.000 2.595 154 W HA -0.050 4.609 4.660 -0.000 0.000 0.257 154 W C 1.963 178.499 176.519 0.029 0.000 1.267 154 W CA 0.269 57.635 57.345 0.035 0.000 1.300 154 W CB -0.635 28.834 29.460 0.016 0.000 1.120 154 W HN 0.119 nan 8.180 nan 0.000 0.618 155 N N 0.634 119.439 118.700 0.175 0.000 2.521 155 N HA -0.056 4.684 4.740 -0.000 0.000 0.188 155 N C 1.044 176.598 175.510 0.074 0.000 1.146 155 N CA 0.717 53.836 53.050 0.115 0.000 0.893 155 N CB 0.045 38.585 38.487 0.089 0.000 0.975 155 N HN 0.074 nan 8.380 nan 0.000 0.451 156 K N 0.341 120.767 120.400 0.042 0.000 2.413 156 K HA 0.290 4.610 4.320 -0.000 0.000 0.204 156 K C 0.012 176.626 176.600 0.024 0.000 1.041 156 K CA -0.224 56.074 56.287 0.018 0.000 1.082 156 K CB 0.907 33.394 32.500 -0.023 0.000 0.871 156 K HN 0.023 nan 8.250 nan 0.000 0.535 157 A N 0.969 123.827 122.820 0.063 0.000 2.293 157 A HA 0.747 5.067 4.320 -0.000 0.000 0.302 157 A C -0.400 177.270 177.584 0.143 0.000 1.119 157 A CA -0.368 51.729 52.037 0.100 0.000 0.823 157 A CB 0.438 19.562 19.000 0.208 0.000 1.097 157 A HN 0.172 nan 8.150 nan 0.000 0.491 158 I N 1.058 121.723 120.570 0.159 0.000 2.569 158 I HA 0.278 4.448 4.170 -0.000 0.000 0.290 158 I C -0.755 175.490 176.117 0.213 0.000 1.088 158 I CA -0.721 60.681 61.300 0.170 0.000 1.047 158 I CB 2.326 40.419 38.000 0.156 0.000 1.237 158 I HN 0.298 nan 8.210 nan 0.000 0.421 159 V N 5.323 125.359 119.914 0.203 0.000 2.385 159 V HA 0.516 4.636 4.120 -0.000 0.000 0.269 159 V C 0.454 176.675 176.094 0.213 0.000 1.043 159 V CA -0.311 62.137 62.300 0.247 0.000 0.906 159 V CB 1.174 33.099 31.823 0.171 0.000 0.995 159 V HN 0.799 nan 8.190 nan 0.000 0.467 160 A N 7.293 130.235 122.820 0.205 0.000 2.274 160 A HA 0.764 5.084 4.320 -0.000 0.000 0.309 160 A C -0.574 177.076 177.584 0.111 0.000 1.226 160 A CA -0.441 51.678 52.037 0.137 0.000 0.853 160 A CB 0.299 19.361 19.000 0.104 0.000 1.146 160 A HN 0.808 nan 8.150 nan 0.000 0.518 161 L N 3.666 124.941 121.223 0.086 0.000 2.294 161 L HA 0.390 4.730 4.340 -0.000 0.000 0.283 161 L C 0.977 177.830 176.870 -0.029 0.000 1.015 161 L CA -0.572 54.304 54.840 0.061 0.000 0.831 161 L CB 1.604 43.745 42.059 0.136 0.000 1.217 161 L HN 0.937 nan 8.230 nan 0.000 0.420 162 T N -1.674 112.868 114.554 -0.020 0.000 2.814 162 T HA 0.229 4.579 4.350 -0.000 0.000 0.284 162 T C 0.407 175.161 174.700 0.090 0.000 0.998 162 T CA -0.344 61.735 62.100 -0.035 0.000 0.935 162 T CB 0.331 69.213 68.868 0.024 0.000 1.167 162 T HN 0.712 nan 8.240 nan 0.000 0.545 163 H N -1.476 117.470 119.070 -0.206 0.000 2.604 163 H HA -0.100 4.456 4.556 -0.000 0.000 0.321 163 H C 1.122 176.359 175.328 -0.152 0.000 1.132 163 H CA 0.474 56.411 56.048 -0.184 0.000 1.129 163 H CB -1.961 27.667 29.762 -0.222 0.000 1.526 163 H HN 0.865 nan 8.280 nan 0.000 0.415 164 A N 0.386 123.159 122.820 -0.078 0.000 2.119 164 A HA -0.063 4.257 4.320 -0.000 0.000 0.216 164 A C 1.470 179.128 177.584 0.124 0.000 1.152 164 A CA 0.845 52.877 52.037 -0.008 0.000 0.708 164 A CB 0.141 19.051 19.000 -0.151 0.000 0.805 164 A HN 0.563 nan 8.150 nan 0.000 0.460 165 Q N -0.356 119.476 119.800 0.054 0.000 2.566 165 Q HA 0.492 4.832 4.340 -0.000 0.000 0.221 165 Q C -1.245 174.863 176.000 0.180 0.000 1.195 165 Q CA -0.430 55.406 55.803 0.054 0.000 0.967 165 Q CB -0.257 28.474 28.738 -0.011 0.000 1.337 165 Q HN 0.440 nan 8.270 nan 0.000 0.553 166 F N 0.593 120.555 119.950 0.021 0.000 2.635 166 F HA 0.430 4.957 4.527 0.000 0.000 0.314 166 F C -1.690 174.124 175.800 0.022 0.000 1.119 166 F CA -0.664 57.342 58.000 0.009 0.000 1.000 166 F CB 1.463 40.453 39.000 -0.017 0.000 1.278 166 F HN 0.082 nan 8.300 nan 0.000 0.446 167 S N 6.423 121.703 115.700 -0.701 0.000 2.411 167 S HA 0.418 4.888 4.470 -0.000 0.000 0.294 167 S C -2.521 171.336 174.600 -1.239 0.000 1.115 167 S CA -1.013 56.767 58.200 -0.699 0.000 1.071 167 S CB 0.468 63.467 63.200 -0.335 0.000 0.967 167 S HN 0.401 nan 8.310 nan 0.000 0.488 168 P HA 0.174 nan 4.420 nan 0.000 0.268 168 P C -2.308 174.780 177.300 -0.353 0.000 1.208 168 P CA -0.904 61.695 63.100 -0.834 0.000 0.777 168 P CB -0.230 31.234 31.700 -0.393 0.000 0.875 169 P HA 0.201 nan 4.420 nan 0.000 0.284 169 P C -0.466 176.826 177.300 -0.014 0.000 1.292 169 P CA -0.073 63.002 63.100 -0.041 0.000 0.800 169 P CB 0.242 31.955 31.700 0.021 0.000 1.188 170 D N -2.458 117.932 120.400 -0.016 0.000 3.077 170 D HA -0.173 4.467 4.640 -0.000 0.000 0.217 170 D C 1.048 177.347 176.300 -0.003 0.000 1.162 170 D CA 1.965 55.961 54.000 -0.006 0.000 0.943 170 D CB -2.167 38.637 40.800 0.007 0.000 1.122 170 D HN 0.812 nan 8.370 nan 0.000 0.413 171 G N -0.690 108.100 108.800 -0.018 0.000 2.180 171 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.263 171 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.263 171 G C 0.318 175.223 174.900 0.009 0.000 0.989 171 G CA 0.509 45.600 45.100 -0.015 0.000 0.692 171 G HN 0.601 nan 8.290 nan 0.000 0.526 172 L N 1.186 122.429 121.223 0.033 0.000 2.540 172 L HA 0.309 4.649 4.340 -0.000 0.000 0.276 172 L C -1.486 175.434 176.870 0.083 0.000 1.212 172 L CA -1.536 53.352 54.840 0.080 0.000 0.893 172 L CB -0.034 42.119 42.059 0.157 0.000 1.138 172 L HN -0.034 nan 8.230 nan 0.000 0.491 173 P HA -0.004 nan 4.420 nan 0.000 0.276 173 P C 0.297 177.702 177.300 0.175 0.000 1.230 173 P CA -0.317 62.850 63.100 0.112 0.000 0.776 173 P CB 0.526 32.286 31.700 0.100 0.000 0.888 174 Y N 3.029 123.364 120.300 0.059 0.000 2.062 174 Y HA -0.385 4.165 4.550 0.000 0.000 0.273 174 Y C 1.736 177.776 175.900 0.234 0.000 1.206 174 Y CA 2.447 60.606 58.100 0.098 0.000 1.125 174 Y CB -0.619 37.856 38.460 0.024 0.000 0.951 174 Y HN 0.347 nan 8.280 nan 0.000 0.501 175 D N -0.475 120.094 120.400 0.281 0.000 2.117 175 D HA -0.187 4.453 4.640 -0.000 0.000 0.197 175 D C 2.102 178.520 176.300 0.197 0.000 0.987 175 D CA 1.627 55.786 54.000 0.264 0.000 0.829 175 D CB -0.479 40.455 40.800 0.223 0.000 0.961 175 D HN 0.584 nan 8.370 nan 0.000 0.460 176 E N -0.081 120.214 120.200 0.158 0.000 2.085 176 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 176 E C 1.940 178.607 176.600 0.111 0.000 0.994 176 E CA 0.773 57.240 56.400 0.110 0.000 0.801 176 E CB -0.380 29.383 29.700 0.105 0.000 0.743 176 E HN 0.241 nan 8.360 nan 0.000 0.453 177 F N 0.021 119.991 119.950 0.033 0.000 2.051 177 F HA -0.153 4.374 4.527 0.000 0.000 0.296 177 F C 1.977 177.810 175.800 0.055 0.000 1.122 177 F CA 1.778 59.807 58.000 0.050 0.000 1.201 177 F CB -0.695 38.345 39.000 0.067 0.000 0.978 177 F HN 0.182 nan 8.300 nan 0.000 0.472 178 F N 0.561 120.574 119.950 0.104 0.000 2.091 178 F HA -0.237 4.290 4.527 0.000 0.000 0.299 178 F C 2.709 178.465 175.800 -0.073 0.000 1.103 178 F CA 1.917 59.911 58.000 -0.009 0.000 1.228 178 F CB -1.361 37.573 39.000 -0.110 0.000 0.984 178 F HN 0.105 nan 8.300 nan 0.000 0.477 179 S N -0.389 115.195 115.700 -0.193 0.000 2.368 179 S HA -0.201 4.269 4.470 -0.000 0.000 0.225 179 S C 2.170 176.611 174.600 -0.264 0.000 1.030 179 S CA 1.501 59.521 58.200 -0.299 0.000 0.999 179 S CB -0.313 62.815 63.200 -0.119 0.000 0.844 179 S HN 0.451 nan 8.310 nan 0.000 0.459 180 K N 0.196 120.468 120.400 -0.215 0.000 2.148 180 K HA -0.044 4.276 4.320 -0.000 0.000 0.204 180 K C 2.417 178.853 176.600 -0.273 0.000 1.050 180 K CA 1.064 57.218 56.287 -0.221 0.000 0.942 180 K CB -0.084 32.292 32.500 -0.207 0.000 0.724 180 K HN 0.230 nan 8.250 nan 0.000 0.446 181 R N 0.326 120.610 120.500 -0.359 0.000 2.057 181 R HA -0.044 4.296 4.340 -0.000 0.000 0.229 181 R C 2.173 178.339 176.300 -0.222 0.000 1.136 181 R CA 1.712 57.631 56.100 -0.302 0.000 0.952 181 R CB -0.183 29.938 30.300 -0.299 0.000 0.848 181 R HN -0.036 nan 8.270 nan 0.000 0.430 182 S N 0.660 116.182 115.700 -0.296 0.000 2.381 182 S HA -0.247 4.223 4.470 -0.000 0.000 0.230 182 S C 1.735 176.209 174.600 -0.210 0.000 1.052 182 S CA 1.831 59.857 58.200 -0.290 0.000 1.068 182 S CB -0.335 62.560 63.200 -0.509 0.000 0.918 182 S HN 0.449 nan 8.310 nan 0.000 0.448 183 E N 0.556 120.631 120.200 -0.210 0.000 2.072 183 E HA -0.056 4.294 4.350 -0.000 0.000 0.190 183 E C 2.341 178.858 176.600 -0.138 0.000 0.982 183 E CA 0.748 57.053 56.400 -0.160 0.000 0.803 183 E CB -0.197 29.416 29.700 -0.144 0.000 0.755 183 E HN 0.453 nan 8.360 nan 0.000 0.453 184 A N 1.406 124.141 122.820 -0.142 0.000 1.873 184 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 184 A C 2.143 179.661 177.584 -0.109 0.000 1.193 184 A CA 1.561 53.527 52.037 -0.118 0.000 0.629 184 A CB -0.771 18.156 19.000 -0.123 0.000 0.826 184 A HN 0.331 nan 8.150 nan 0.000 0.447 185 L N -0.462 120.695 121.223 -0.110 0.000 2.072 185 L HA -0.003 4.337 4.340 -0.000 0.000 0.205 185 L C 2.270 179.058 176.870 -0.138 0.000 1.079 185 L CA 1.541 56.325 54.840 -0.094 0.000 0.752 185 L CB -0.526 41.500 42.059 -0.054 0.000 0.906 185 L HN 0.402 nan 8.230 nan 0.000 0.436 186 L N -0.590 120.544 121.223 -0.148 0.000 2.201 186 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 186 L C 2.581 179.344 176.870 -0.178 0.000 1.105 186 L CA 1.224 55.959 54.840 -0.176 0.000 0.775 186 L CB -0.639 41.333 42.059 -0.145 0.000 0.913 186 L HN 0.465 nan 8.230 nan 0.000 0.440 187 Q N -0.014 119.699 119.800 -0.145 0.000 2.050 187 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 187 Q C 2.050 177.964 176.000 -0.143 0.000 0.980 187 Q CA 2.259 57.983 55.803 -0.131 0.000 0.840 187 Q CB -0.992 27.683 28.738 -0.104 0.000 0.898 187 Q HN 0.233 nan 8.270 nan 0.000 0.424 188 V N -0.029 119.802 119.914 -0.137 0.000 2.719 188 V HA -0.080 4.040 4.120 -0.000 0.000 0.252 188 V C 2.006 177.993 176.094 -0.179 0.000 1.065 188 V CA 1.063 63.287 62.300 -0.127 0.000 1.086 188 V CB 0.028 31.800 31.823 -0.086 0.000 0.700 188 V HN 0.385 nan 8.190 nan 0.000 0.467 189 V N 0.612 120.372 119.914 -0.258 0.000 2.237 189 V HA -0.245 3.875 4.120 -0.000 0.000 0.245 189 V C 2.634 178.424 176.094 -0.506 0.000 1.046 189 V CA 2.553 64.593 62.300 -0.434 0.000 1.007 189 V CB -0.883 30.586 31.823 -0.590 0.000 0.638 189 V HN 0.485 nan 8.190 nan 0.000 0.445 190 R N 0.138 120.386 120.500 -0.421 0.000 2.113 190 R HA -0.216 4.124 4.340 -0.000 0.000 0.244 190 R C 2.669 178.814 176.300 -0.259 0.000 1.142 190 R CA 1.908 57.796 56.100 -0.353 0.000 0.953 190 R CB -0.778 29.378 30.300 -0.239 0.000 0.860 190 R HN 0.551 nan 8.270 nan 0.000 0.438 191 S N -0.071 115.510 115.700 -0.197 0.000 2.348 191 S HA -0.112 4.358 4.470 -0.000 0.000 0.221 191 S C 2.142 176.663 174.600 -0.132 0.000 1.033 191 S CA 1.543 59.660 58.200 -0.138 0.000 1.010 191 S CB -0.499 62.637 63.200 -0.107 0.000 0.891 191 S HN 0.532 nan 8.310 nan 0.000 0.442 192 G N 0.189 108.902 108.800 -0.146 0.000 2.501 192 G HA2 0.041 4.001 3.960 -0.000 0.000 0.220 192 G HA3 0.041 4.001 3.960 -0.000 0.000 0.220 192 G C 1.440 176.266 174.900 -0.124 0.000 1.114 192 G CA 0.922 45.956 45.100 -0.110 0.000 0.757 192 G HN 0.731 nan 8.290 nan 0.000 0.559 193 A N 0.327 123.004 122.820 -0.238 0.000 2.030 193 A HA 0.333 4.653 4.320 -0.000 0.000 0.215 193 A C 1.736 179.250 177.584 -0.117 0.000 1.164 193 A CA 1.205 53.056 52.037 -0.310 0.000 0.697 193 A CB 0.152 18.625 19.000 -0.879 0.000 0.827 193 A HN 0.499 nan 8.150 nan 0.000 0.457 194 S N 0.904 116.558 115.700 -0.077 0.000 2.514 194 S HA 0.443 4.913 4.470 -0.000 0.000 0.179 194 S C 0.633 175.176 174.600 -0.095 0.000 1.409 194 S CA -0.649 57.487 58.200 -0.106 0.000 1.138 194 S CB 0.124 63.289 63.200 -0.059 0.000 1.217 194 S HN 0.150 nan 8.310 nan 0.000 0.493 195 L N 0.899 122.040 121.223 -0.136 0.000 2.027 195 L HA 0.036 4.376 4.340 -0.000 0.000 0.206 195 L C 2.728 179.554 176.870 -0.074 0.000 1.074 195 L CA 1.872 56.659 54.840 -0.088 0.000 0.745 195 L CB -2.413 39.583 42.059 -0.105 0.000 0.898 195 L HN 0.659 nan 8.230 nan 0.000 0.433 196 K N 1.230 121.570 120.400 -0.100 0.000 2.512 196 K HA -0.345 3.975 4.320 -0.000 0.000 0.227 196 K C 2.362 178.928 176.600 -0.056 0.000 0.699 196 K CA 3.151 59.386 56.287 -0.088 0.000 0.890 196 K CB -1.766 30.678 32.500 -0.094 0.000 0.354 196 K HN 0.345 nan 8.250 nan 0.000 0.998 197 K N 1.280 121.650 120.400 -0.050 0.000 2.304 197 K HA -0.244 4.076 4.320 -0.000 0.000 0.204 197 K C 2.056 178.638 176.600 -0.031 0.000 1.044 197 K CA 2.768 59.030 56.287 -0.042 0.000 0.932 197 K CB -1.090 31.388 32.500 -0.037 0.000 0.735 197 K HN 0.790 nan 8.250 nan 0.000 0.468 198 D N -1.267 119.119 120.400 -0.023 0.000 2.119 198 D HA 0.439 5.079 4.640 -0.000 0.000 0.231 198 D C 1.177 177.471 176.300 -0.010 0.000 0.999 198 D CA 1.553 55.545 54.000 -0.014 0.000 0.915 198 D CB -0.543 40.251 40.800 -0.009 0.000 1.017 198 D HN 0.994 nan 8.370 nan 0.000 0.437 202 S N -0.296 115.417 115.700 0.022 0.000 2.335 202 S HA -0.109 4.360 4.470 -0.000 0.000 0.217 202 S C 1.380 176.010 174.600 0.050 0.000 1.032 202 S CA 2.364 60.583 58.200 0.033 0.000 0.985 202 S CB 0.003 63.217 63.200 0.024 0.000 0.896 202 S HN 0.617 nan 8.310 nan 0.000 0.445 203 D N -0.535 119.895 120.400 0.050 0.000 2.455 203 D HA 0.243 4.883 4.640 -0.000 0.000 0.228 203 D C 0.372 176.678 176.300 0.009 0.000 1.070 203 D CA -0.106 53.910 54.000 0.028 0.000 0.881 203 D CB 0.288 41.105 40.800 0.028 0.000 1.087 203 D HN 0.311 nan 8.370 nan 0.000 0.498 204 I N 2.020 122.602 120.570 0.021 0.000 2.882 204 I HA 0.236 4.406 4.170 -0.000 0.000 0.286 204 I C -1.871 174.285 176.117 0.065 0.000 1.139 204 I CA -1.876 59.464 61.300 0.066 0.000 1.379 204 I CB -0.693 37.371 38.000 0.107 0.000 1.410 204 I HN -0.095 nan 8.210 nan 0.000 0.594 205 P HA 0.242 nan 4.420 nan 0.000 0.273 205 P C -0.729 176.644 177.300 0.123 0.000 1.250 205 P CA -0.184 62.981 63.100 0.108 0.000 0.793 205 P CB 1.078 32.856 31.700 0.129 0.000 1.011 206 V N 0.934 120.937 119.914 0.149 0.000 2.623 206 V HA 0.353 4.473 4.120 -0.000 0.000 0.304 206 V C 0.297 176.535 176.094 0.241 0.000 1.054 206 V CA -0.684 61.720 62.300 0.173 0.000 0.882 206 V CB 1.967 33.858 31.823 0.113 0.000 1.002 206 V HN 0.541 nan 8.190 nan 0.000 0.424 207 V N 3.413 123.455 119.914 0.214 0.000 3.046 207 V HA 0.756 4.876 4.120 -0.000 0.000 0.316 207 V C -0.883 175.265 176.094 0.089 0.000 1.104 207 V CA -0.953 61.439 62.300 0.155 0.000 1.006 207 V CB 2.277 34.215 31.823 0.192 0.000 1.058 207 V HN 0.640 nan 8.190 nan 0.000 0.440 208 L N 2.958 124.156 121.223 -0.041 0.000 2.313 208 L HA 0.631 4.971 4.340 -0.000 0.000 0.283 208 L C -0.872 175.833 176.870 -0.274 0.000 1.013 208 L CA -0.372 54.374 54.840 -0.157 0.000 0.816 208 L CB 1.664 43.561 42.059 -0.270 0.000 1.236 208 L HN 0.576 nan 8.230 nan 0.000 0.419 209 I N 3.034 123.341 120.570 -0.438 0.000 2.648 209 I HA 0.402 4.572 4.170 -0.000 0.000 0.304 209 I C -0.059 175.434 176.117 -1.041 0.000 1.009 209 I CA -0.250 60.441 61.300 -1.015 0.000 1.114 209 I CB 1.823 39.410 38.000 -0.689 0.000 1.293 209 I HN 0.411 nan 8.210 nan 0.000 0.449 210 E N 3.849 123.096 120.200 -1.588 0.000 2.731 210 E HA 0.278 4.628 4.350 -0.000 0.000 0.248 210 E C -0.281 176.095 176.600 -0.373 0.000 1.084 210 E CA -0.154 55.815 56.400 -0.719 0.000 0.776 210 E CB 0.460 29.905 29.700 -0.425 0.000 1.404 210 E HN 0.432 nan 8.360 nan 0.000 0.395 211 N N 0.323 118.840 118.700 -0.305 0.000 2.453 211 N HA -0.091 4.649 4.740 -0.000 0.000 0.183 211 N C 0.603 176.110 175.510 -0.005 0.000 1.041 211 N CA 0.288 53.305 53.050 -0.055 0.000 0.900 211 N CB 0.200 38.625 38.487 -0.103 0.000 0.961 211 N HN 0.154 nan 8.380 nan 0.000 0.443 212 S N -0.063 115.591 115.700 -0.078 0.000 2.546 212 S HA 0.162 4.632 4.470 -0.000 0.000 0.290 212 S C 1.658 176.280 174.600 0.036 0.000 1.262 212 S CA -0.219 57.956 58.200 -0.042 0.000 1.083 212 S CB 0.562 63.721 63.200 -0.068 0.000 0.859 212 S HN 0.404 nan 8.310 nan 0.000 0.495 213 G N 5.258 114.082 108.800 0.041 0.000 2.513 213 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.219 213 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.219 213 G C 0.670 175.604 174.900 0.057 0.000 1.160 213 G CA 0.480 45.617 45.100 0.062 0.000 0.767 213 G HN 0.736 nan 8.290 nan 0.000 0.571 214 R N -0.063 120.457 120.500 0.034 0.000 2.441 214 R HA 0.405 4.745 4.340 -0.000 0.000 0.300 214 R C -0.940 175.377 176.300 0.028 0.000 1.284 214 R CA -0.329 55.788 56.100 0.029 0.000 1.069 214 R CB 0.097 30.411 30.300 0.024 0.000 1.087 214 R HN 0.240 nan 8.270 nan 0.000 0.519 215 C N 3.106 122.432 119.300 0.044 0.000 2.888 215 C HA 0.386 4.846 4.460 -0.000 0.000 0.308 215 C C -0.131 174.883 174.990 0.040 0.000 1.213 215 C CA -0.980 58.070 59.018 0.052 0.000 1.461 215 C CB 1.291 29.101 27.740 0.116 0.000 1.934 215 C HN 0.885 nan 8.230 nan 0.000 0.474 222 E N 2.924 123.101 120.200 -0.037 0.000 3.699 222 E HA -0.215 4.135 4.350 -0.000 0.000 0.321 222 E C -0.676 175.893 176.600 -0.051 0.000 0.772 222 E CA 0.884 57.242 56.400 -0.069 0.000 1.057 222 E CB -0.223 29.422 29.700 -0.091 0.000 0.961 222 E HN 0.106 nan 8.360 nan 0.000 0.526 223 K N 2.808 123.167 120.400 -0.069 0.000 2.336 223 K HA 0.162 4.482 4.320 -0.000 0.000 0.290 223 K C -0.373 176.261 176.600 0.057 0.000 1.067 223 K CA -0.351 55.946 56.287 0.018 0.000 0.962 223 K CB 1.213 33.762 32.500 0.082 0.000 1.008 223 K HN 0.436 nan 8.250 nan 0.000 0.467 224 V N 5.993 125.930 119.914 0.039 0.000 2.614 224 V HA 0.154 4.274 4.120 -0.000 0.000 0.291 224 V C 0.102 176.215 176.094 0.031 0.000 1.049 224 V CA -0.332 61.984 62.300 0.027 0.000 1.038 224 V CB 0.354 32.173 31.823 -0.006 0.000 0.980 224 V HN 0.619 nan 8.190 nan 0.000 0.481 225 L N 7.474 128.705 121.223 0.014 0.000 2.490 225 L HA 0.395 4.735 4.340 -0.000 0.000 0.245 225 L C -1.299 175.458 176.870 -0.188 0.000 1.185 225 L CA -1.524 53.275 54.840 -0.068 0.000 0.813 225 L CB 0.698 42.717 42.059 -0.067 0.000 1.233 225 L HN 0.483 nan 8.230 nan 0.000 0.489 226 P HA -0.051 nan 4.420 nan 0.000 0.229 226 P C 0.220 177.220 177.300 -0.501 0.000 1.160 226 P CA 0.821 63.578 63.100 -0.572 0.000 0.777 226 P CB -0.136 30.933 31.700 -1.051 0.000 0.814 227 N N -1.246 117.242 118.700 -0.353 0.000 2.313 227 N HA 0.126 4.866 4.740 -0.000 0.000 0.207 227 N C 1.271 176.756 175.510 -0.042 0.000 1.141 227 N CA 0.398 53.400 53.050 -0.081 0.000 0.830 227 N CB -0.386 38.146 38.487 0.075 0.000 1.008 227 N HN 0.015 nan 8.380 nan 0.000 0.481 228 G N 1.456 110.213 108.800 -0.072 0.000 2.550 228 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.233 228 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.233 228 G C 0.208 175.108 174.900 -0.000 0.000 1.170 228 G CA 0.311 45.394 45.100 -0.029 0.000 0.693 228 G HN 0.390 nan 8.290 nan 0.000 0.512 229 I N 2.833 123.412 120.570 0.015 0.000 2.578 229 I HA 0.385 4.555 4.170 -0.000 0.000 0.286 229 I C 1.305 177.464 176.117 0.071 0.000 1.126 229 I CA 0.184 61.517 61.300 0.054 0.000 1.380 229 I CB 0.510 38.551 38.000 0.068 0.000 1.408 229 I HN 0.458 nan 8.210 nan 0.000 0.532 230 A N 9.512 132.372 122.820 0.066 0.000 2.526 230 A HA -0.022 4.298 4.320 -0.000 0.000 0.267 230 A C 1.168 178.793 177.584 0.068 0.000 1.095 230 A CA -0.358 51.706 52.037 0.045 0.000 0.775 230 A CB -0.151 18.835 19.000 -0.022 0.000 1.036 230 A HN 1.005 nan 8.150 nan 0.000 0.510 231 W N 3.742 125.019 121.300 -0.039 0.000 2.443 231 W HA -0.100 4.560 4.660 -0.000 0.000 0.296 231 W C 0.978 177.487 176.519 -0.016 0.000 1.202 231 W CA 1.048 58.376 57.345 -0.029 0.000 1.312 231 W CB -0.804 28.618 29.460 -0.063 0.000 1.120 231 W HN 0.583 nan 8.180 nan 0.000 0.536 232 I N 2.389 122.465 120.570 -0.824 0.000 2.226 232 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 232 I C -0.099 175.781 176.117 -0.394 0.000 1.100 232 I CA 1.501 62.262 61.300 -0.899 0.000 1.374 232 I CB -2.134 35.071 38.000 -1.325 0.000 1.057 232 I HN -0.152 nan 8.210 nan 0.000 0.413 233 P HA -0.184 nan 4.420 nan 0.000 0.219 233 P C 1.430 178.712 177.300 -0.031 0.000 1.150 233 P CA 1.711 64.721 63.100 -0.150 0.000 0.814 233 P CB -0.204 31.415 31.700 -0.136 0.000 0.787 234 H N -0.375 118.672 119.070 -0.037 0.000 2.353 234 H HA -0.107 4.449 4.556 -0.000 0.000 0.300 234 H C 2.030 177.396 175.328 0.064 0.000 1.090 234 H CA 1.288 57.356 56.048 0.034 0.000 1.327 234 H CB -0.478 29.336 29.762 0.086 0.000 1.383 234 H HN -0.082 nan 8.280 nan 0.000 0.508 235 L N -0.268 121.126 121.223 0.284 0.000 2.005 235 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 235 L C 2.269 179.218 176.870 0.131 0.000 1.072 235 L CA 1.319 56.308 54.840 0.248 0.000 0.744 235 L CB -0.502 41.726 42.059 0.281 0.000 0.895 235 L HN 0.199 nan 8.230 nan 0.000 0.433 236 V N -0.280 119.673 119.914 0.065 0.000 2.469 236 V HA -0.337 3.783 4.120 -0.000 0.000 0.251 236 V C 2.515 178.609 176.094 0.000 0.000 1.064 236 V CA 2.001 64.324 62.300 0.038 0.000 1.066 236 V CB -0.859 30.966 31.823 0.004 0.000 0.667 236 V HN 0.641 nan 8.190 nan 0.000 0.461 237 Q N 0.100 119.881 119.800 -0.032 0.000 2.030 237 Q HA -0.235 4.105 4.340 -0.000 0.000 0.204 237 Q C 2.265 178.240 176.000 -0.041 0.000 0.986 237 Q CA 2.468 58.230 55.803 -0.068 0.000 0.843 237 Q CB -0.221 28.429 28.738 -0.145 0.000 0.904 237 Q HN 0.633 nan 8.270 nan 0.000 0.420 238 T N 0.955 115.501 114.554 -0.013 0.000 2.915 238 T HA -0.053 4.297 4.350 -0.000 0.000 0.269 238 T C 1.755 176.493 174.700 0.063 0.000 1.071 238 T CA 0.953 63.075 62.100 0.037 0.000 1.132 238 T CB -0.099 68.843 68.868 0.123 0.000 0.878 238 T HN 0.245 nan 8.240 nan 0.000 0.479 239 I N 1.879 122.492 120.570 0.073 0.000 2.179 239 I HA -0.198 3.972 4.170 -0.000 0.000 0.242 239 I C 2.990 179.139 176.117 0.053 0.000 1.088 239 I CA 1.613 62.959 61.300 0.077 0.000 1.357 239 I CB -0.589 37.470 38.000 0.098 0.000 1.051 239 I HN 0.366 nan 8.210 nan 0.000 0.409 240 T N -1.677 112.890 114.554 0.022 0.000 2.821 240 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 240 T C 1.600 176.307 174.700 0.012 0.000 1.046 240 T CA 1.283 63.386 62.100 0.005 0.000 1.139 240 T CB -0.483 68.363 68.868 -0.037 0.000 0.871 240 T HN 0.419 nan 8.240 nan 0.000 0.454 241 E N 0.732 120.938 120.200 0.010 0.000 2.153 241 E HA -0.039 4.311 4.350 -0.000 0.000 0.194 241 E C 2.340 178.958 176.600 0.030 0.000 0.988 241 E CA 0.961 57.370 56.400 0.014 0.000 0.811 241 E CB -0.277 29.429 29.700 0.010 0.000 0.746 241 E HN 0.363 nan 8.360 nan 0.000 0.466 242 V N 1.382 121.322 119.914 0.042 0.000 2.283 242 V HA -0.211 3.909 4.120 -0.000 0.000 0.243 242 V C 2.340 178.462 176.094 0.046 0.000 1.039 242 V CA 1.786 64.115 62.300 0.050 0.000 1.016 242 V CB -0.601 31.259 31.823 0.061 0.000 0.650 242 V HN 0.324 nan 8.190 nan 0.000 0.449 243 A N -0.657 122.193 122.820 0.051 0.000 2.024 243 A HA -0.133 4.186 4.320 -0.000 0.000 0.220 243 A C 2.055 179.668 177.584 0.048 0.000 1.164 243 A CA 1.603 53.674 52.037 0.057 0.000 0.643 243 A CB -0.453 18.594 19.000 0.079 0.000 0.806 243 A HN 0.533 nan 8.150 nan 0.000 0.451 244 L N 0.174 121.420 121.223 0.038 0.000 2.607 244 L HA 0.044 4.384 4.340 -0.000 0.000 0.228 244 L C 0.861 177.748 176.870 0.028 0.000 1.123 244 L CA -0.237 54.621 54.840 0.030 0.000 0.890 244 L CB -0.588 41.483 42.059 0.020 0.000 1.103 244 L HN 0.552 nan 8.230 nan 0.000 0.468 245 N N 0.121 118.840 118.700 0.032 0.000 2.263 245 N HA -0.096 4.644 4.740 -0.000 0.000 0.239 245 N C 0.627 176.155 175.510 0.030 0.000 1.317 245 N CA 0.027 53.096 53.050 0.031 0.000 0.909 245 N CB 0.517 39.026 38.487 0.037 0.000 1.171 245 N HN -0.231 nan 8.380 nan 0.000 0.492 246 K N -0.868 119.549 120.400 0.029 0.000 2.442 246 K HA 0.134 4.454 4.320 -0.000 0.000 0.198 246 K C -0.061 176.557 176.600 0.030 0.000 1.042 246 K CA 0.363 56.666 56.287 0.028 0.000 0.958 246 K CB -0.050 32.464 32.500 0.023 0.000 0.766 246 K HN 0.498 nan 8.250 nan 0.000 0.474 247 S N 0.479 116.200 115.700 0.034 0.000 2.652 247 S HA 0.180 4.650 4.470 -0.000 0.000 0.270 247 S C 0.068 174.688 174.600 0.034 0.000 1.243 247 S CA -0.791 57.431 58.200 0.037 0.000 0.999 247 S CB 1.275 64.502 63.200 0.044 0.000 0.973 247 S HN 0.117 nan 8.310 nan 0.000 0.544 248 E N 0.453 120.674 120.200 0.035 0.000 2.312 248 E HA 0.413 4.763 4.350 -0.000 0.000 0.259 248 E C -0.648 175.971 176.600 0.032 0.000 1.122 248 E CA -0.343 56.078 56.400 0.034 0.000 0.922 248 E CB 0.831 30.554 29.700 0.038 0.000 1.109 248 E HN 0.444 nan 8.360 nan 0.000 0.442 249 S N 0.993 116.713 115.700 0.034 0.000 2.537 249 S HA 0.392 4.862 4.470 -0.000 0.000 0.301 249 S C -0.188 174.440 174.600 0.047 0.000 1.092 249 S CA -0.727 57.490 58.200 0.028 0.000 1.048 249 S CB 0.731 63.948 63.200 0.029 0.000 1.053 249 S HN 0.308 nan 8.310 nan 0.000 0.501 250 I N 3.621 124.205 120.570 0.023 0.000 2.256 250 I HA 0.181 4.351 4.170 -0.000 0.000 0.294 250 I C -0.107 176.056 176.117 0.077 0.000 1.127 250 I CA -0.271 61.053 61.300 0.040 0.000 1.247 250 I CB -0.733 37.257 38.000 -0.017 0.000 1.460 250 I HN 0.575 nan 8.210 nan 0.000 0.511 251 F N 7.515 127.456 119.950 -0.015 0.000 2.572 251 F HA 0.083 4.610 4.527 -0.000 0.000 0.370 251 F C 0.143 175.948 175.800 0.010 0.000 1.103 251 F CA 0.043 58.035 58.000 -0.013 0.000 1.286 251 F CB 0.683 39.679 39.000 -0.006 0.000 1.105 251 F HN 0.120 nan 8.300 nan 0.000 0.583 252 V N 7.007 126.539 119.914 -0.637 0.000 2.259 252 V HA 0.198 4.318 4.120 -0.000 0.000 0.267 252 V C -0.600 175.056 176.094 -0.730 0.000 1.051 252 V CA -0.693 61.323 62.300 -0.473 0.000 0.830 252 V CB 0.340 32.050 31.823 -0.188 0.000 1.080 252 V HN 0.762 nan 8.190 nan 0.000 0.467 253 D N 3.266 123.290 120.400 -0.626 0.000 2.440 253 D HA 0.310 4.950 4.640 -0.000 0.000 0.258 253 D C 0.910 177.120 176.300 -0.150 0.000 1.092 253 D CA -1.054 52.719 54.000 -0.378 0.000 1.016 253 D CB 1.090 41.773 40.800 -0.195 0.000 1.141 253 D HN 0.342 nan 8.370 nan 0.000 0.552 254 K N -0.152 120.200 120.400 -0.081 0.000 2.365 254 K HA -0.078 4.242 4.320 -0.000 0.000 0.199 254 K C 1.065 177.650 176.600 -0.024 0.000 1.045 254 K CA 0.365 56.626 56.287 -0.042 0.000 0.962 254 K CB -0.377 32.107 32.500 -0.026 0.000 0.759 254 K HN 0.143 nan 8.250 nan 0.000 0.469 255 N N 1.497 120.189 118.700 -0.013 0.000 2.091 255 N HA -0.185 4.555 4.740 -0.000 0.000 0.193 255 N C 1.592 177.103 175.510 0.002 0.000 1.021 255 N CA 1.259 54.313 53.050 0.006 0.000 0.862 255 N CB -0.039 38.467 38.487 0.032 0.000 1.018 255 N HN 0.323 nan 8.380 nan 0.000 0.429 256 L N -0.970 120.248 121.223 -0.009 0.000 2.470 256 L HA 0.310 4.650 4.340 -0.000 0.000 0.219 256 L C 1.670 178.528 176.870 -0.020 0.000 1.071 256 L CA 0.342 55.182 54.840 0.001 0.000 0.850 256 L CB 0.022 42.095 42.059 0.024 0.000 1.040 256 L HN 0.072 nan 8.230 nan 0.000 0.475 257 I N 1.051 121.602 120.570 -0.032 0.000 2.194 257 I HA -0.292 3.878 4.170 -0.000 0.000 0.246 257 I C 0.874 176.959 176.117 -0.054 0.000 1.093 257 I CA 1.176 62.444 61.300 -0.055 0.000 1.355 257 I CB -0.691 37.284 38.000 -0.040 0.000 1.046 257 I HN 0.622 nan 8.210 nan 0.000 0.413 258 D N 0.000 120.380 120.400 -0.033 0.000 6.856 258 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 258 D CA 0.000 53.986 54.000 -0.023 0.000 0.868 258 D CB 0.000 40.792 40.800 -0.013 0.000 0.688 258 D HN 0.000 nan 8.370 nan 0.000 0.683