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 1mg5_1_A DATA FIRST_RESID 1 DATA SEQUENCE SFTLTNKNVI FVAGLGGIGL DTSKELLKRD LKNLVILDRI ENPAAIAELK DATA SEQUENCE AINPKVTVTF YPYDVTVPIA ETTKLLKTIF AQLKTVDVLI NGAGILDDHQ DATA SEQUENCE IERTIAVNYT GLVNTTTAIL DFWDKRKGGP GGIICNIGSV TGFNAIYQVP DATA SEQUENCE VYSGTKAAVV NFTSSLAKLA PITGVTAYTV NPGITRTTLV HKFNSWLDVE DATA SEQUENCE PQVAEKLLAH PTQPSLACAE NFVKAIELNQ NGAIWKLDLG TLEAIQWTKH DATA SEQUENCE WDSGI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.643 174.600 0.072 0.000 1.055 1 S CA 0.000 58.236 58.200 0.060 0.000 1.107 1 S CB 0.000 63.223 63.200 0.038 0.000 0.593 2 F N 4.235 124.184 119.950 -0.001 0.000 2.607 2 F HA 0.445 4.963 4.527 -0.016 0.000 0.374 2 F C 0.810 176.610 175.800 -0.001 0.000 1.104 2 F CA 0.720 58.720 58.000 0.000 0.000 1.296 2 F CB 0.502 39.506 39.000 0.007 0.000 1.085 2 F HN 0.547 nan 8.300 nan 0.000 0.584 3 T N 4.165 118.086 114.554 -1.054 0.000 2.903 3 T HA 0.421 4.762 4.350 -0.016 0.000 0.299 3 T C 0.330 174.436 174.700 -0.991 0.000 1.093 3 T CA -0.928 60.715 62.100 -0.761 0.000 1.002 3 T CB 1.418 70.082 68.868 -0.341 0.000 1.127 3 T HN 0.660 nan 8.240 nan 0.000 0.488 4 L N 0.733 121.673 121.223 -0.471 0.000 2.492 4 L HA 0.150 4.481 4.340 -0.016 0.000 0.223 4 L C 1.133 177.909 176.870 -0.155 0.000 1.132 4 L CA 0.194 54.899 54.840 -0.226 0.000 0.850 4 L CB -0.207 41.834 42.059 -0.030 0.000 0.966 4 L HN 0.791 nan 8.230 nan 0.000 0.454 5 T N 1.113 115.566 114.554 -0.169 0.000 2.908 5 T HA -0.095 4.245 4.350 -0.016 0.000 0.301 5 T C 0.989 175.631 174.700 -0.097 0.000 1.019 5 T CA 0.376 62.412 62.100 -0.107 0.000 1.152 5 T CB 0.102 68.911 68.868 -0.098 0.000 0.966 5 T HN 0.409 nan 8.240 nan 0.000 0.540 6 N N 0.800 119.465 118.700 -0.058 0.000 2.741 6 N HA -0.175 4.556 4.740 -0.016 0.000 0.251 6 N C -0.394 175.096 175.510 -0.033 0.000 1.112 6 N CA 0.521 53.547 53.050 -0.040 0.000 0.750 6 N CB -0.248 38.215 38.487 -0.039 0.000 1.119 6 N HN 0.377 nan 8.380 nan 0.000 0.561 7 K N 0.700 121.081 120.400 -0.032 0.000 2.106 7 K HA 0.350 4.661 4.320 -0.016 0.000 0.246 7 K C -0.138 176.473 176.600 0.020 0.000 0.987 7 K CA -0.441 55.845 56.287 -0.001 0.000 0.904 7 K CB 0.596 33.105 32.500 0.015 0.000 1.071 7 K HN 0.103 nan 8.250 nan 0.000 0.453 8 N N 0.529 119.249 118.700 0.034 0.000 2.424 8 N HA 0.301 5.031 4.740 -0.016 0.000 0.271 8 N C -1.134 174.407 175.510 0.052 0.000 0.985 8 N CA -0.417 52.647 53.050 0.023 0.000 0.921 8 N CB 1.440 39.921 38.487 -0.011 0.000 1.149 8 N HN 0.097 nan 8.380 nan 0.000 0.492 9 V N 3.449 123.393 119.914 0.051 0.000 2.540 9 V HA 0.494 4.604 4.120 -0.016 0.000 0.302 9 V C 0.232 176.360 176.094 0.058 0.000 1.035 9 V CA -0.744 61.599 62.300 0.072 0.000 0.873 9 V CB 1.814 33.681 31.823 0.074 0.000 0.992 9 V HN 0.489 nan 8.190 nan 0.000 0.428 10 I N 5.080 125.678 120.570 0.046 0.000 2.336 10 I HA 0.376 4.536 4.170 -0.016 0.000 0.292 10 I C -1.028 175.175 176.117 0.143 0.000 0.991 10 I CA -0.291 61.029 61.300 0.034 0.000 1.227 10 I CB 1.247 39.197 38.000 -0.084 0.000 1.366 10 I HN 0.478 nan 8.210 nan 0.000 0.466 11 F N 8.023 127.983 119.950 0.017 0.000 2.434 11 F HA 0.404 4.922 4.527 -0.016 0.000 0.367 11 F C -0.356 175.485 175.800 0.069 0.000 1.093 11 F CA -1.189 56.840 58.000 0.049 0.000 1.085 11 F CB 0.925 39.948 39.000 0.039 0.000 1.322 11 F HN -0.019 nan 8.300 nan 0.000 0.452 12 V N 6.288 126.469 119.914 0.446 0.000 2.479 12 V HA 0.435 4.546 4.120 -0.016 0.000 0.281 12 V C 0.788 177.055 176.094 0.288 0.000 1.031 12 V CA 0.379 62.867 62.300 0.312 0.000 1.038 12 V CB 0.437 32.436 31.823 0.293 0.000 0.981 12 V HN 1.072 nan 8.190 nan 0.000 0.478 13 A N 4.198 127.078 122.820 0.100 0.000 2.971 13 A HA -0.100 4.210 4.320 -0.016 0.000 0.280 13 A C 1.422 178.774 177.584 -0.386 0.000 1.430 13 A CA 0.567 52.592 52.037 -0.021 0.000 0.749 13 A CB -1.669 17.381 19.000 0.082 0.000 1.038 13 A HN 1.521 nan 8.150 nan 0.000 0.510 14 G N -1.223 107.161 108.800 -0.694 0.000 3.088 14 G HA2 0.385 4.336 3.960 -0.016 0.000 0.212 14 G HA3 0.385 4.336 3.960 -0.016 0.000 0.212 14 G C 0.865 175.435 174.900 -0.549 0.000 1.173 14 G CA 0.906 45.229 45.100 -1.295 0.000 0.779 14 G HN 0.800 nan 8.290 nan 0.000 0.540 15 L N -0.101 120.953 121.223 -0.281 0.000 2.858 15 L HA 0.311 4.642 4.340 -0.016 0.000 0.251 15 L C 1.821 178.621 176.870 -0.118 0.000 1.149 15 L CA -0.269 54.469 54.840 -0.170 0.000 0.955 15 L CB 0.487 42.469 42.059 -0.129 0.000 1.289 15 L HN 0.161 nan 8.230 nan 0.000 0.542 16 G N -0.264 108.473 108.800 -0.106 0.000 2.525 16 G HA2 0.272 4.222 3.960 -0.016 0.000 0.276 16 G HA3 0.272 4.222 3.960 -0.016 0.000 0.276 16 G C 1.079 175.956 174.900 -0.038 0.000 1.388 16 G CA 0.261 45.330 45.100 -0.052 0.000 1.050 16 G HN 0.160 nan 8.290 nan 0.000 0.520 17 G N -0.605 108.185 108.800 -0.016 0.000 2.480 17 G HA2 -0.199 3.751 3.960 -0.016 0.000 0.216 17 G HA3 -0.199 3.751 3.960 -0.016 0.000 0.216 17 G C 1.719 176.632 174.900 0.023 0.000 1.200 17 G CA 1.068 46.166 45.100 -0.004 0.000 0.782 17 G HN 0.456 nan 8.290 nan 0.000 0.554 18 I N 1.219 121.825 120.570 0.059 0.000 2.353 18 I HA -0.011 4.149 4.170 -0.016 0.000 0.248 18 I C 3.071 179.253 176.117 0.109 0.000 1.119 18 I CA 0.763 62.135 61.300 0.120 0.000 1.417 18 I CB -0.432 37.694 38.000 0.210 0.000 1.078 18 I HN 0.264 nan 8.210 nan 0.000 0.421 19 G N 1.310 110.146 108.800 0.059 0.000 2.480 19 G HA2 -0.295 3.655 3.960 -0.016 0.000 0.216 19 G HA3 -0.295 3.655 3.960 -0.016 0.000 0.216 19 G C 1.621 176.424 174.900 -0.161 0.000 1.200 19 G CA 0.833 45.873 45.100 -0.101 0.000 0.782 19 G HN 0.249 nan 8.290 nan 0.000 0.554 20 L N 0.847 121.995 121.223 -0.125 0.000 2.046 20 L HA -0.032 4.298 4.340 -0.016 0.000 0.208 20 L C 2.146 178.994 176.870 -0.037 0.000 1.077 20 L CA 2.212 56.995 54.840 -0.095 0.000 0.747 20 L CB -0.560 41.453 42.059 -0.077 0.000 0.896 20 L HN 0.110 nan 8.230 nan 0.000 0.432 21 D N -1.240 119.154 120.400 -0.010 0.000 2.144 21 D HA -0.147 4.484 4.640 -0.016 0.000 0.199 21 D C 2.047 178.349 176.300 0.004 0.000 0.984 21 D CA 1.739 55.742 54.000 0.006 0.000 0.834 21 D CB -0.110 40.705 40.800 0.024 0.000 0.955 21 D HN 0.372 nan 8.370 nan 0.000 0.465 22 T N -0.043 114.510 114.554 -0.001 0.000 2.821 22 T HA -0.078 4.263 4.350 -0.016 0.000 0.267 22 T C 2.150 176.862 174.700 0.020 0.000 1.046 22 T CA 1.042 63.097 62.100 -0.076 0.000 1.139 22 T CB -0.118 68.560 68.868 -0.317 0.000 0.871 22 T HN 0.017 nan 8.240 nan 0.000 0.454 23 S N 1.111 116.879 115.700 0.113 0.000 2.368 23 S HA -0.069 4.392 4.470 -0.016 0.000 0.225 23 S C 2.072 176.698 174.600 0.042 0.000 1.030 23 S CA 1.020 59.288 58.200 0.114 0.000 0.999 23 S CB -0.139 63.083 63.200 0.036 0.000 0.844 23 S HN 0.528 nan 8.310 nan 0.000 0.459 24 K N 0.782 121.191 120.400 0.014 0.000 2.057 24 K HA -0.117 4.193 4.320 -0.016 0.000 0.207 24 K C 2.241 178.844 176.600 0.005 0.000 1.049 24 K CA 1.350 57.640 56.287 0.005 0.000 0.931 24 K CB -0.136 32.363 32.500 -0.001 0.000 0.714 24 K HN 0.193 nan 8.250 nan 0.000 0.440 25 E N 1.430 121.630 120.200 0.001 0.000 2.106 25 E HA -0.107 4.234 4.350 -0.016 0.000 0.192 25 E C 1.800 178.398 176.600 -0.003 0.000 0.984 25 E CA 0.943 57.341 56.400 -0.003 0.000 0.806 25 E CB -0.152 29.543 29.700 -0.009 0.000 0.750 25 E HN 0.180 nan 8.360 nan 0.000 0.458 26 L N -0.017 121.203 121.223 -0.005 0.000 2.083 26 L HA -0.133 4.197 4.340 -0.016 0.000 0.209 26 L C 2.134 179.012 176.870 0.013 0.000 1.083 26 L CA 0.819 55.661 54.840 0.004 0.000 0.752 26 L CB -0.287 41.779 42.059 0.012 0.000 0.899 26 L HN 0.227 nan 8.230 nan 0.000 0.433 27 L N -0.552 120.680 121.223 0.016 0.000 2.622 27 L HA -0.121 4.210 4.340 -0.016 0.000 0.233 27 L C 2.132 179.005 176.870 0.005 0.000 1.156 27 L CA 0.530 55.378 54.840 0.012 0.000 0.866 27 L CB -0.371 41.697 42.059 0.014 0.000 0.980 27 L HN 0.218 nan 8.230 nan 0.000 0.448 28 K N -0.011 120.390 120.400 0.003 0.000 2.288 28 K HA -0.021 4.290 4.320 -0.016 0.000 0.201 28 K C 0.535 177.133 176.600 -0.003 0.000 1.048 28 K CA 0.443 56.729 56.287 -0.000 0.000 0.956 28 K CB 0.141 32.641 32.500 -0.000 0.000 0.746 28 K HN 0.161 nan 8.250 nan 0.000 0.461 29 R N 1.038 121.536 120.500 -0.003 0.000 2.532 29 R HA 0.100 4.431 4.340 -0.016 0.000 0.272 29 R C -0.454 175.840 176.300 -0.011 0.000 1.032 29 R CA -0.312 55.782 56.100 -0.010 0.000 1.089 29 R CB 0.510 30.803 30.300 -0.010 0.000 1.098 29 R HN -0.094 nan 8.270 nan 0.000 0.526 30 D N 1.887 122.275 120.400 -0.019 0.000 2.845 30 D HA 0.100 4.730 4.640 -0.016 0.000 0.235 30 D C 0.072 176.360 176.300 -0.020 0.000 1.158 30 D CA 0.090 54.080 54.000 -0.018 0.000 0.990 30 D CB -0.179 40.608 40.800 -0.021 0.000 1.094 30 D HN 0.222 nan 8.370 nan 0.000 0.486 31 L N 0.733 121.950 121.223 -0.010 0.000 2.479 31 L HA 0.005 4.335 4.340 -0.016 0.000 0.270 31 L C 1.985 178.853 176.870 -0.003 0.000 1.236 31 L CA 0.153 54.990 54.840 -0.005 0.000 0.823 31 L CB 0.960 43.027 42.059 0.013 0.000 1.098 31 L HN 0.106 nan 8.230 nan 0.000 0.500 32 K N 0.957 121.356 120.400 -0.002 0.000 2.044 32 K HA 0.063 4.373 4.320 -0.016 0.000 0.204 32 K C 0.152 176.756 176.600 0.006 0.000 1.045 32 K CA 0.766 57.052 56.287 -0.001 0.000 0.951 32 K CB 0.356 32.854 32.500 -0.003 0.000 0.738 32 K HN 0.577 nan 8.250 nan 0.000 0.443 33 N N 0.436 119.142 118.700 0.011 0.000 2.264 33 N HA 0.215 4.945 4.740 -0.016 0.000 0.288 33 N C -2.042 173.487 175.510 0.033 0.000 1.094 33 N CA -0.574 52.487 53.050 0.018 0.000 0.817 33 N CB 2.228 40.719 38.487 0.007 0.000 1.604 33 N HN -0.028 nan 8.380 nan 0.000 0.473 34 L N 2.286 123.537 121.223 0.048 0.000 2.343 34 L HA 0.499 4.830 4.340 -0.016 0.000 0.278 34 L C -1.399 175.527 176.870 0.092 0.000 0.996 34 L CA -0.663 54.223 54.840 0.077 0.000 0.831 34 L CB 1.407 43.519 42.059 0.088 0.000 1.232 34 L HN 0.244 nan 8.230 nan 0.000 0.413 35 V N 6.843 126.816 119.914 0.098 0.000 2.328 35 V HA 0.448 4.558 4.120 -0.016 0.000 0.278 35 V C 0.242 176.424 176.094 0.146 0.000 1.021 35 V CA -0.413 61.957 62.300 0.116 0.000 0.838 35 V CB 1.206 33.064 31.823 0.058 0.000 0.999 35 V HN 0.587 nan 8.190 nan 0.000 0.447 36 I N 6.156 126.839 120.570 0.187 0.000 2.315 36 I HA 0.398 4.558 4.170 -0.016 0.000 0.291 36 I C -0.433 175.790 176.117 0.176 0.000 1.006 36 I CA -0.282 61.140 61.300 0.203 0.000 1.265 36 I CB 1.179 39.319 38.000 0.233 0.000 1.387 36 I HN 0.342 nan 8.210 nan 0.000 0.475 37 L N 6.212 127.502 121.223 0.111 0.000 2.305 37 L HA 0.623 4.953 4.340 -0.016 0.000 0.284 37 L C -0.796 176.189 176.870 0.192 0.000 1.013 37 L CA -0.350 54.524 54.840 0.056 0.000 0.819 37 L CB 1.502 43.552 42.059 -0.015 0.000 1.227 37 L HN 0.566 nan 8.230 nan 0.000 0.417 38 D N 1.031 121.567 120.400 0.227 0.000 2.653 38 D HA 0.209 4.839 4.640 -0.016 0.000 0.258 38 D C 0.069 176.514 176.300 0.242 0.000 1.252 38 D CA -0.535 53.616 54.000 0.253 0.000 0.777 38 D CB 2.035 42.998 40.800 0.271 0.000 1.339 38 D HN 0.580 nan 8.370 nan 0.000 0.422 39 R N 0.833 121.418 120.500 0.142 0.000 2.280 39 R HA 0.351 4.681 4.340 -0.016 0.000 0.195 39 R C 0.769 177.142 176.300 0.121 0.000 0.935 39 R CA -0.020 56.144 56.100 0.107 0.000 1.033 39 R CB 0.034 30.351 30.300 0.028 0.000 0.964 39 R HN 0.229 nan 8.270 nan 0.000 0.489 40 I N 2.228 122.867 120.570 0.115 0.000 2.588 40 I HA 0.003 4.164 4.170 -0.016 0.000 0.283 40 I C -0.140 176.020 176.117 0.070 0.000 1.119 40 I CA 0.002 61.336 61.300 0.057 0.000 1.419 40 I CB 1.049 39.051 38.000 0.002 0.000 1.394 40 I HN 0.172 nan 8.210 nan 0.000 0.562 41 E N 5.838 126.041 120.200 0.005 0.000 2.141 41 E HA 0.249 4.589 4.350 -0.016 0.000 0.259 41 E C -0.892 175.613 176.600 -0.159 0.000 0.883 41 E CA -0.455 55.904 56.400 -0.070 0.000 0.744 41 E CB 0.655 30.379 29.700 0.040 0.000 1.150 41 E HN 0.418 nan 8.360 nan 0.000 0.420 42 N N 6.288 124.805 118.700 -0.305 0.000 2.690 42 N HA 0.257 4.987 4.740 -0.016 0.000 0.255 42 N C -2.247 173.107 175.510 -0.259 0.000 1.195 42 N CA -2.118 50.800 53.050 -0.220 0.000 0.790 42 N CB 1.300 39.680 38.487 -0.178 0.000 1.216 42 N HN 0.276 nan 8.380 nan 0.000 0.528 43 P HA -0.089 nan 4.420 nan 0.000 0.218 43 P C 1.062 178.286 177.300 -0.126 0.000 1.148 43 P CA 0.953 63.953 63.100 -0.166 0.000 0.822 43 P CB 0.273 31.912 31.700 -0.103 0.000 0.784 44 A N 0.519 123.277 122.820 -0.103 0.000 1.902 44 A HA -0.066 4.245 4.320 -0.016 0.000 0.217 44 A C 2.457 179.990 177.584 -0.086 0.000 1.181 44 A CA 2.146 54.137 52.037 -0.078 0.000 0.623 44 A CB -1.486 17.477 19.000 -0.061 0.000 0.818 44 A HN 0.229 nan 8.150 nan 0.000 0.443 45 A N -0.092 122.661 122.820 -0.111 0.000 1.898 45 A HA -0.037 4.273 4.320 -0.016 0.000 0.216 45 A C 1.993 179.508 177.584 -0.115 0.000 1.181 45 A CA 1.548 53.519 52.037 -0.110 0.000 0.620 45 A CB -0.448 18.474 19.000 -0.130 0.000 0.819 45 A HN 0.401 nan 8.150 nan 0.000 0.442 46 I N 0.048 120.523 120.570 -0.158 0.000 2.226 46 I HA -0.227 3.934 4.170 -0.016 0.000 0.245 46 I C 2.925 178.999 176.117 -0.072 0.000 1.100 46 I CA 1.424 62.648 61.300 -0.126 0.000 1.374 46 I CB -1.615 36.280 38.000 -0.175 0.000 1.057 46 I HN 0.364 nan 8.210 nan 0.000 0.413 47 A N 0.320 123.099 122.820 -0.069 0.000 1.902 47 A HA -0.248 4.063 4.320 -0.016 0.000 0.217 47 A C 2.375 179.937 177.584 -0.037 0.000 1.181 47 A CA 1.812 53.822 52.037 -0.045 0.000 0.623 47 A CB -0.696 18.278 19.000 -0.043 0.000 0.818 47 A HN 0.515 nan 8.150 nan 0.000 0.443 48 E N -0.087 120.087 120.200 -0.042 0.000 2.085 48 E HA -0.192 4.149 4.350 -0.016 0.000 0.194 48 E C 1.919 178.503 176.600 -0.026 0.000 0.994 48 E CA 1.316 57.696 56.400 -0.033 0.000 0.801 48 E CB -0.230 29.448 29.700 -0.037 0.000 0.743 48 E HN 0.640 nan 8.360 nan 0.000 0.453 49 L N 0.521 121.725 121.223 -0.031 0.000 2.046 49 L HA -0.175 4.156 4.340 -0.016 0.000 0.208 49 L C 2.601 179.466 176.870 -0.009 0.000 1.077 49 L CA 1.300 56.129 54.840 -0.017 0.000 0.747 49 L CB -0.317 41.733 42.059 -0.016 0.000 0.896 49 L HN 0.037 nan 8.230 nan 0.000 0.432 50 K N 0.129 120.522 120.400 -0.011 0.000 2.147 50 K HA -0.127 4.184 4.320 -0.016 0.000 0.205 50 K C 2.065 178.661 176.600 -0.007 0.000 1.049 50 K CA 1.318 57.601 56.287 -0.006 0.000 0.936 50 K CB -0.207 32.288 32.500 -0.009 0.000 0.722 50 K HN 0.306 nan 8.250 nan 0.000 0.446 51 A N 0.843 123.657 122.820 -0.010 0.000 2.123 51 A HA 0.026 4.337 4.320 -0.016 0.000 0.214 51 A C 1.904 179.484 177.584 -0.007 0.000 1.152 51 A CA 0.474 52.506 52.037 -0.009 0.000 0.728 51 A CB -0.328 18.665 19.000 -0.012 0.000 0.814 51 A HN 0.125 nan 8.150 nan 0.000 0.464 52 I N -0.335 120.231 120.570 -0.006 0.000 2.142 52 I HA -0.138 4.022 4.170 -0.016 0.000 0.240 52 I C 0.706 176.822 176.117 -0.003 0.000 1.078 52 I CA 0.979 62.276 61.300 -0.004 0.000 1.343 52 I CB -0.023 37.975 38.000 -0.003 0.000 1.046 52 I HN 0.305 nan 8.210 nan 0.000 0.405 53 N N 0.301 119.001 118.700 -0.001 0.000 2.519 53 N HA 0.189 4.919 4.740 -0.016 0.000 0.286 53 N C -2.069 173.440 175.510 -0.001 0.000 1.079 53 N CA -1.909 51.140 53.050 -0.001 0.000 0.878 53 N CB 1.771 40.258 38.487 0.000 0.000 1.375 53 N HN -0.156 nan 8.380 nan 0.000 0.514 54 P HA -0.043 nan 4.420 nan 0.000 0.226 54 P C 0.439 177.737 177.300 -0.002 0.000 1.153 54 P CA 0.923 64.021 63.100 -0.002 0.000 0.777 54 P CB 0.617 32.315 31.700 -0.003 0.000 0.794 55 K N -0.434 119.964 120.400 -0.002 0.000 2.366 55 K HA 0.092 4.402 4.320 -0.016 0.000 0.198 55 K C 0.663 177.263 176.600 -0.001 0.000 1.044 55 K CA 0.360 56.645 56.287 -0.003 0.000 0.973 55 K CB 0.066 32.563 32.500 -0.006 0.000 0.767 55 K HN 0.068 nan 8.250 nan 0.000 0.475 56 V N 1.702 121.617 119.914 0.002 0.000 2.539 56 V HA 0.123 4.233 4.120 -0.016 0.000 0.292 56 V C 0.117 176.216 176.094 0.009 0.000 1.045 56 V CA -0.721 61.583 62.300 0.006 0.000 0.945 56 V CB 1.687 33.516 31.823 0.010 0.000 0.993 56 V HN 0.018 nan 8.190 nan 0.000 0.464 57 T N 4.122 118.683 114.554 0.011 0.000 2.743 57 T HA 0.477 4.817 4.350 -0.016 0.000 0.293 57 T C -0.245 174.469 174.700 0.023 0.000 0.945 57 T CA -0.198 61.909 62.100 0.013 0.000 1.030 57 T CB 1.117 69.992 68.868 0.010 0.000 0.912 57 T HN 0.398 nan 8.240 nan 0.000 0.483 58 V N 4.588 124.516 119.914 0.024 0.000 2.384 58 V HA 0.483 4.593 4.120 -0.016 0.000 0.287 58 V C 0.259 176.379 176.094 0.044 0.000 1.020 58 V CA -0.657 61.667 62.300 0.040 0.000 0.850 58 V CB 1.676 33.520 31.823 0.035 0.000 0.987 58 V HN 0.944 nan 8.190 nan 0.000 0.436 59 T N 5.438 120.031 114.554 0.066 0.000 2.841 59 T HA 0.587 4.928 4.350 -0.016 0.000 0.283 59 T C -0.879 173.891 174.700 0.116 0.000 1.000 59 T CA -0.275 61.852 62.100 0.044 0.000 0.977 59 T CB 1.539 70.425 68.868 0.031 0.000 0.979 59 T HN 0.464 nan 8.240 nan 0.000 0.446 60 F N 2.890 122.777 119.950 -0.105 0.000 2.469 60 F HA 0.672 5.189 4.527 -0.016 0.000 0.332 60 F C -1.654 174.047 175.800 -0.164 0.000 1.103 60 F CA -0.925 57.040 58.000 -0.058 0.000 0.979 60 F CB 1.065 40.032 39.000 -0.056 0.000 1.137 60 F HN 0.518 nan 8.300 nan 0.000 0.463 61 Y N 5.298 124.994 120.300 -1.007 0.000 2.346 61 Y HA 0.389 4.929 4.550 -0.016 0.000 0.332 61 Y C -2.427 172.784 175.900 -1.148 0.000 0.985 61 Y CA -2.623 54.966 58.100 -0.851 0.000 1.112 61 Y CB 1.525 39.736 38.460 -0.417 0.000 1.170 61 Y HN 0.454 nan 8.280 nan 0.000 0.447 62 P HA 0.010 nan 4.420 nan 0.000 0.264 62 P C -1.363 175.952 177.300 0.024 0.000 1.193 62 P CA 0.496 63.461 63.100 -0.226 0.000 0.763 62 P CB 0.338 32.039 31.700 0.001 0.000 0.810 63 Y N 2.018 122.273 120.300 -0.075 0.000 2.436 63 Y HA 0.359 4.900 4.550 -0.015 0.000 0.327 63 Y C -1.864 174.029 175.900 -0.012 0.000 1.138 63 Y CA -1.242 56.828 58.100 -0.050 0.000 1.042 63 Y CB 1.593 40.009 38.460 -0.074 0.000 1.302 63 Y HN 0.237 nan 8.280 nan 0.000 0.439 64 D N 4.723 124.867 120.400 -0.427 0.000 2.381 64 D HA 0.255 4.885 4.640 -0.016 0.000 0.235 64 D C 0.893 176.721 176.300 -0.786 0.000 1.068 64 D CA -0.185 53.553 54.000 -0.437 0.000 0.832 64 D CB 1.953 42.632 40.800 -0.201 0.000 1.101 64 D HN 0.554 nan 8.370 nan 0.000 0.515 65 V N 2.178 121.654 119.914 -0.731 0.000 3.241 65 V HA -0.084 4.027 4.120 -0.016 0.000 0.269 65 V C 1.594 177.515 176.094 -0.289 0.000 1.151 65 V CA 1.874 63.816 62.300 -0.596 0.000 1.158 65 V CB -1.331 30.337 31.823 -0.259 0.000 0.764 65 V HN 0.658 nan 8.190 nan 0.000 0.508 66 T N -0.673 113.748 114.554 -0.222 0.000 3.129 66 T HA 0.203 4.543 4.350 -0.016 0.000 0.251 66 T C 0.668 175.308 174.700 -0.101 0.000 1.117 66 T CA 0.450 62.474 62.100 -0.126 0.000 1.034 66 T CB -0.707 68.108 68.868 -0.089 0.000 0.968 66 T HN 0.871 nan 8.240 nan 0.000 0.526 67 V N -0.709 119.134 119.914 -0.119 0.000 3.051 67 V HA 0.472 4.582 4.120 -0.016 0.000 0.306 67 V C -2.448 173.626 176.094 -0.032 0.000 1.083 67 V CA -2.297 59.968 62.300 -0.058 0.000 1.104 67 V CB -0.334 31.470 31.823 -0.032 0.000 1.027 67 V HN 0.036 nan 8.190 nan 0.000 0.483 68 P HA 0.209 nan 4.420 nan 0.000 0.269 68 P C 0.976 178.278 177.300 0.003 0.000 1.215 68 P CA -0.039 63.054 63.100 -0.012 0.000 0.780 68 P CB 0.478 32.173 31.700 -0.008 0.000 0.898 69 I N 1.667 122.235 120.570 -0.004 0.000 2.264 69 I HA -0.324 3.836 4.170 -0.016 0.000 0.248 69 I C 1.808 177.935 176.117 0.017 0.000 1.111 69 I CA 1.793 63.097 61.300 0.007 0.000 1.382 69 I CB -0.271 37.724 38.000 -0.008 0.000 1.060 69 I HN 0.382 nan 8.210 nan 0.000 0.418 70 A N 0.200 123.025 122.820 0.008 0.000 1.978 70 A HA -0.214 4.097 4.320 -0.016 0.000 0.220 70 A C 2.132 179.729 177.584 0.023 0.000 1.170 70 A CA 1.610 53.653 52.037 0.010 0.000 0.636 70 A CB -0.482 18.520 19.000 0.002 0.000 0.810 70 A HN 0.476 nan 8.150 nan 0.000 0.448 71 E N -0.431 119.788 120.200 0.031 0.000 2.047 71 E HA -0.112 4.228 4.350 -0.016 0.000 0.191 71 E C 2.137 178.775 176.600 0.064 0.000 0.987 71 E CA 1.670 58.098 56.400 0.046 0.000 0.799 71 E CB -0.933 28.798 29.700 0.052 0.000 0.752 71 E HN 0.565 nan 8.360 nan 0.000 0.449 72 T N 1.055 115.664 114.554 0.091 0.000 2.759 72 T HA -0.122 4.219 4.350 -0.016 0.000 0.269 72 T C 1.921 176.621 174.700 -0.001 0.000 1.042 72 T CA 1.815 63.960 62.100 0.075 0.000 1.140 72 T CB -0.357 68.584 68.868 0.121 0.000 0.864 72 T HN 0.185 nan 8.240 nan 0.000 0.455 73 T N 1.715 116.293 114.554 0.039 0.000 2.746 73 T HA -0.090 4.251 4.350 -0.016 0.000 0.267 73 T C 2.090 176.837 174.700 0.079 0.000 1.039 73 T CA 1.020 63.172 62.100 0.087 0.000 1.142 73 T CB -0.155 68.749 68.868 0.061 0.000 0.866 73 T HN 0.185 nan 8.240 nan 0.000 0.444 74 K N 1.143 121.565 120.400 0.036 0.000 2.057 74 K HA 0.053 4.364 4.320 -0.016 0.000 0.207 74 K C 2.023 178.613 176.600 -0.017 0.000 1.049 74 K CA 0.647 56.949 56.287 0.025 0.000 0.931 74 K CB -1.001 31.511 32.500 0.020 0.000 0.714 74 K HN 0.227 nan 8.250 nan 0.000 0.440 75 L N 0.555 121.733 121.223 -0.076 0.000 2.027 75 L HA -0.042 4.289 4.340 -0.016 0.000 0.206 75 L C 1.811 178.511 176.870 -0.282 0.000 1.074 75 L CA 1.506 56.222 54.840 -0.207 0.000 0.745 75 L CB -0.529 41.347 42.059 -0.304 0.000 0.898 75 L HN 0.112 nan 8.230 nan 0.000 0.433 76 L N -0.536 120.538 121.223 -0.248 0.000 2.046 76 L HA -0.229 4.102 4.340 -0.016 0.000 0.208 76 L C 2.607 179.360 176.870 -0.196 0.000 1.077 76 L CA 1.395 56.041 54.840 -0.324 0.000 0.747 76 L CB -0.646 41.145 42.059 -0.448 0.000 0.896 76 L HN 0.253 nan 8.230 nan 0.000 0.432 77 K N 0.047 120.478 120.400 0.051 0.000 2.074 77 K HA -0.163 4.148 4.320 -0.016 0.000 0.209 77 K C 1.998 178.661 176.600 0.105 0.000 1.048 77 K CA 1.945 58.358 56.287 0.209 0.000 0.926 77 K CB -0.447 32.171 32.500 0.197 0.000 0.713 77 K HN 0.186 nan 8.250 nan 0.000 0.444 78 T N 0.649 115.208 114.554 0.008 0.000 2.777 78 T HA -0.051 4.290 4.350 -0.016 0.000 0.266 78 T C 1.806 176.491 174.700 -0.025 0.000 1.040 78 T CA 1.546 63.649 62.100 0.006 0.000 1.141 78 T CB -0.199 68.670 68.868 0.001 0.000 0.868 78 T HN 0.149 nan 8.240 nan 0.000 0.444 79 I N 0.031 120.493 120.570 -0.181 0.000 2.226 79 I HA -0.110 4.051 4.170 -0.016 0.000 0.245 79 I C 1.945 177.952 176.117 -0.183 0.000 1.100 79 I CA 1.420 62.576 61.300 -0.241 0.000 1.374 79 I CB -0.402 37.315 38.000 -0.471 0.000 1.057 79 I HN 0.167 nan 8.210 nan 0.000 0.413 80 F N 0.831 120.652 119.950 -0.215 0.000 2.293 80 F HA -0.130 4.387 4.527 -0.016 0.000 0.300 80 F C 2.560 178.354 175.800 -0.010 0.000 1.086 80 F CA 1.102 59.034 58.000 -0.114 0.000 1.375 80 F CB -0.430 38.493 39.000 -0.129 0.000 1.045 80 F HN -0.006 nan 8.300 nan 0.000 0.516 81 A N -0.683 122.234 122.820 0.161 0.000 1.968 81 A HA -0.202 4.108 4.320 -0.016 0.000 0.217 81 A C 2.160 179.789 177.584 0.076 0.000 1.169 81 A CA 1.423 53.530 52.037 0.117 0.000 0.638 81 A CB -0.648 18.411 19.000 0.097 0.000 0.812 81 A HN 0.447 nan 8.150 nan 0.000 0.446 82 Q N -0.570 119.261 119.800 0.053 0.000 2.049 82 Q HA 0.002 4.333 4.340 -0.016 0.000 0.198 82 Q C 1.495 177.506 176.000 0.019 0.000 0.971 82 Q CA 1.330 57.158 55.803 0.042 0.000 0.833 82 Q CB -0.046 28.730 28.738 0.065 0.000 0.896 82 Q HN 0.649 nan 8.270 nan 0.000 0.434 83 L N -0.901 120.312 121.223 -0.017 0.000 2.731 83 L HA 0.131 4.461 4.340 -0.016 0.000 0.240 83 L C 0.559 177.423 176.870 -0.010 0.000 1.120 83 L CA -0.084 54.736 54.840 -0.034 0.000 0.913 83 L CB 0.535 42.532 42.059 -0.103 0.000 1.213 83 L HN 0.059 nan 8.230 nan 0.000 0.515 84 K N -0.907 119.517 120.400 0.041 0.000 4.378 84 K HA -0.194 4.117 4.320 -0.016 0.000 0.416 84 K C 0.652 177.367 176.600 0.192 0.000 0.469 84 K CA 2.155 58.521 56.287 0.131 0.000 1.807 84 K CB -1.936 30.626 32.500 0.102 0.000 0.965 84 K HN 0.543 nan 8.250 nan 0.000 0.530 85 T N -1.517 113.073 114.554 0.061 0.000 2.906 85 T HA 0.742 5.083 4.350 -0.016 0.000 0.295 85 T C -0.342 174.301 174.700 -0.096 0.000 1.061 85 T CA -0.720 61.442 62.100 0.103 0.000 1.000 85 T CB 2.957 71.896 68.868 0.120 0.000 1.103 85 T HN -0.036 nan 8.240 nan 0.000 0.486 86 V N 1.954 121.894 119.914 0.042 0.000 2.577 86 V HA 0.388 4.499 4.120 -0.016 0.000 0.303 86 V C -0.260 176.075 176.094 0.402 0.000 1.042 86 V CA -0.682 61.662 62.300 0.073 0.000 0.872 86 V CB 1.986 33.695 31.823 -0.189 0.000 0.998 86 V HN 1.061 nan 8.190 nan 0.000 0.423 87 D N 2.168 122.710 120.400 0.237 0.000 2.323 87 D HA 0.147 4.778 4.640 -0.016 0.000 0.218 87 D C 0.150 176.535 176.300 0.141 0.000 0.973 87 D CA 1.068 55.141 54.000 0.122 0.000 0.890 87 D CB 1.567 42.430 40.800 0.105 0.000 1.011 87 D HN 0.336 nan 8.370 nan 0.000 0.499 88 V N 1.655 121.738 119.914 0.281 0.000 2.760 88 V HA 0.337 4.447 4.120 -0.016 0.000 0.309 88 V C -1.019 175.261 176.094 0.310 0.000 1.077 88 V CA -0.961 61.506 62.300 0.277 0.000 0.910 88 V CB 2.888 34.822 31.823 0.185 0.000 1.008 88 V HN -0.048 nan 8.190 nan 0.000 0.424 89 L N 5.832 127.250 121.223 0.325 0.000 2.333 89 L HA 0.705 5.036 4.340 -0.016 0.000 0.280 89 L C -0.851 176.065 176.870 0.076 0.000 1.004 89 L CA 0.067 54.997 54.840 0.150 0.000 0.820 89 L CB 1.318 43.419 42.059 0.070 0.000 1.247 89 L HN 0.579 nan 8.230 nan 0.000 0.416 90 I N 5.201 125.797 120.570 0.042 0.000 2.355 90 I HA 0.366 4.527 4.170 -0.016 0.000 0.288 90 I C -0.449 175.754 176.117 0.144 0.000 0.999 90 I CA -0.505 60.802 61.300 0.011 0.000 1.163 90 I CB 1.162 38.984 38.000 -0.297 0.000 1.316 90 I HN 0.549 nan 8.210 nan 0.000 0.454 91 N N 5.717 124.499 118.700 0.137 0.000 2.500 91 N HA 0.249 4.979 4.740 -0.016 0.000 0.236 91 N C 0.629 176.268 175.510 0.214 0.000 1.022 91 N CA -0.009 53.144 53.050 0.171 0.000 0.935 91 N CB 1.878 40.435 38.487 0.117 0.000 1.147 91 N HN 0.878 nan 8.380 nan 0.000 0.512 92 G N -0.032 108.954 108.800 0.311 0.000 3.519 92 G HA2 0.256 4.206 3.960 -0.016 0.000 0.269 92 G HA3 0.256 4.206 3.960 -0.016 0.000 0.269 92 G C 0.472 175.500 174.900 0.213 0.000 1.028 92 G CA -0.141 45.156 45.100 0.327 0.000 0.809 92 G HN 0.577 nan 8.290 nan 0.000 0.521 93 A N 0.110 123.023 122.820 0.154 0.000 2.462 93 A HA 0.709 5.019 4.320 -0.016 0.000 0.243 93 A C 0.592 178.220 177.584 0.074 0.000 1.076 93 A CA 0.525 52.619 52.037 0.095 0.000 0.773 93 A CB 0.536 19.570 19.000 0.056 0.000 1.010 93 A HN 1.082 nan 8.150 nan 0.000 0.493 94 G N 0.451 109.292 108.800 0.068 0.000 2.755 94 G HA2 0.566 4.516 3.960 -0.016 0.000 0.297 94 G HA3 0.566 4.516 3.960 -0.016 0.000 0.297 94 G C -0.872 174.078 174.900 0.083 0.000 1.441 94 G CA -0.215 44.934 45.100 0.081 0.000 0.964 94 G HN 1.411 nan 8.290 nan 0.000 0.540 95 I N -1.083 119.551 120.570 0.108 0.000 2.740 95 I HA 0.810 4.970 4.170 -0.016 0.000 0.303 95 I C -1.082 175.109 176.117 0.123 0.000 1.044 95 I CA -1.398 59.950 61.300 0.079 0.000 1.064 95 I CB 2.663 40.696 38.000 0.054 0.000 1.249 95 I HN 0.423 nan 8.210 nan 0.000 0.433 96 L N 4.219 125.412 121.223 -0.050 0.000 2.401 96 L HA 0.540 4.870 4.340 -0.016 0.000 0.263 96 L C -1.804 174.990 176.870 -0.127 0.000 1.004 96 L CA 0.154 54.822 54.840 -0.286 0.000 0.881 96 L CB 0.750 42.384 42.059 -0.707 0.000 1.219 96 L HN 0.798 nan 8.230 nan 0.000 0.441 97 D N 2.382 122.777 120.400 -0.009 0.000 2.362 97 D HA 0.097 4.727 4.640 -0.016 0.000 0.228 97 D C -0.264 176.094 176.300 0.096 0.000 1.326 97 D CA -0.278 53.742 54.000 0.034 0.000 0.927 97 D CB 1.205 42.028 40.800 0.037 0.000 1.501 97 D HN 0.339 nan 8.370 nan 0.000 0.519 98 D N 0.527 121.000 120.400 0.122 0.000 2.338 98 D HA 0.040 4.671 4.640 -0.016 0.000 0.239 98 D C 1.175 177.684 176.300 0.349 0.000 1.095 98 D CA 0.459 54.605 54.000 0.242 0.000 0.888 98 D CB 0.031 41.019 40.800 0.314 0.000 0.899 98 D HN 0.590 nan 8.370 nan 0.000 0.525 99 H N -0.682 118.475 119.070 0.144 0.000 2.563 99 H HA 0.190 4.740 4.556 -0.011 0.000 0.264 99 H C 0.342 175.728 175.328 0.096 0.000 0.957 99 H CA 0.177 56.287 56.048 0.103 0.000 1.173 99 H CB 0.655 30.455 29.762 0.063 0.000 1.420 99 H HN 0.038 nan 8.280 nan 0.000 0.551 100 Q N 1.227 121.157 119.800 0.217 0.000 2.706 100 Q HA 0.172 4.503 4.340 -0.016 0.000 0.250 100 Q C 0.557 176.638 176.000 0.134 0.000 1.120 100 Q CA -0.268 55.622 55.803 0.145 0.000 0.972 100 Q CB 1.181 29.983 28.738 0.108 0.000 1.173 100 Q HN 0.466 nan 8.270 nan 0.000 0.522 101 I N 0.197 120.854 120.570 0.145 0.000 2.113 101 I HA -0.304 3.856 4.170 -0.016 0.000 0.238 101 I C 1.666 177.835 176.117 0.087 0.000 1.070 101 I CA 1.304 62.683 61.300 0.132 0.000 1.332 101 I CB 0.165 38.257 38.000 0.153 0.000 1.044 101 I HN 0.452 nan 8.210 nan 0.000 0.402 102 E N 0.458 120.701 120.200 0.072 0.000 2.085 102 E HA -0.254 4.086 4.350 -0.016 0.000 0.194 102 E C 2.188 178.812 176.600 0.041 0.000 0.994 102 E CA 1.236 57.666 56.400 0.049 0.000 0.801 102 E CB -0.190 29.533 29.700 0.039 0.000 0.743 102 E HN 0.224 nan 8.360 nan 0.000 0.453 103 R N -0.214 120.314 120.500 0.046 0.000 2.092 103 R HA -0.064 4.266 4.340 -0.016 0.000 0.231 103 R C 2.103 178.427 176.300 0.041 0.000 1.119 103 R CA 1.772 57.894 56.100 0.035 0.000 0.970 103 R CB -0.500 29.822 30.300 0.037 0.000 0.864 103 R HN 0.101 nan 8.270 nan 0.000 0.440 104 T N 0.771 115.363 114.554 0.064 0.000 2.684 104 T HA -0.138 4.202 4.350 -0.016 0.000 0.267 104 T C 1.699 176.426 174.700 0.045 0.000 1.036 104 T CA 1.774 63.919 62.100 0.074 0.000 1.148 104 T CB -0.156 68.778 68.868 0.109 0.000 0.863 104 T HN 0.199 nan 8.240 nan 0.000 0.436 105 I N 0.980 121.574 120.570 0.041 0.000 2.286 105 I HA -0.103 4.057 4.170 -0.016 0.000 0.245 105 I C 2.856 178.991 176.117 0.030 0.000 1.104 105 I CA 0.918 62.243 61.300 0.040 0.000 1.397 105 I CB -0.407 37.618 38.000 0.042 0.000 1.072 105 I HN 0.180 nan 8.210 nan 0.000 0.417 106 A N 0.335 123.161 122.820 0.010 0.000 1.930 106 A HA -0.115 4.195 4.320 -0.016 0.000 0.217 106 A C 2.397 179.960 177.584 -0.036 0.000 1.175 106 A CA 1.584 53.609 52.037 -0.020 0.000 0.627 106 A CB -0.735 18.253 19.000 -0.021 0.000 0.815 106 A HN 0.235 nan 8.150 nan 0.000 0.443 107 V N 0.547 120.451 119.914 -0.017 0.000 2.302 107 V HA -0.161 3.950 4.120 -0.016 0.000 0.243 107 V C 2.121 178.207 176.094 -0.014 0.000 1.036 107 V CA 2.026 64.312 62.300 -0.023 0.000 1.020 107 V CB -0.900 30.921 31.823 -0.002 0.000 0.657 107 V HN 0.519 nan 8.190 nan 0.000 0.453 108 N N -1.265 117.437 118.700 0.002 0.000 2.300 108 N HA -0.084 4.646 4.740 -0.016 0.000 0.179 108 N C 1.480 177.016 175.510 0.043 0.000 1.016 108 N CA 1.217 54.263 53.050 -0.006 0.000 0.876 108 N CB -0.118 38.328 38.487 -0.067 0.000 0.979 108 N HN 0.620 nan 8.380 nan 0.000 0.432 109 Y N 0.532 120.757 120.300 -0.124 0.000 2.740 109 Y HA 0.166 4.706 4.550 -0.016 0.000 0.257 109 Y C 2.098 177.887 175.900 -0.185 0.000 1.064 109 Y CA 0.888 58.888 58.100 -0.166 0.000 1.351 109 Y CB -0.402 37.962 38.460 -0.159 0.000 1.439 109 Y HN -0.122 nan 8.280 nan 0.000 0.488 110 T N 0.286 114.689 114.554 -0.251 0.000 2.665 110 T HA -0.182 4.158 4.350 -0.016 0.000 0.268 110 T C 2.014 176.552 174.700 -0.271 0.000 1.035 110 T CA 1.822 63.721 62.100 -0.335 0.000 1.151 110 T CB -1.128 67.640 68.868 -0.167 0.000 0.862 110 T HN 0.553 nan 8.240 nan 0.000 0.438 111 G N 1.158 109.859 108.800 -0.165 0.000 2.418 111 G HA2 -0.155 3.796 3.960 -0.016 0.000 0.217 111 G HA3 -0.155 3.796 3.960 -0.016 0.000 0.217 111 G C 1.538 176.373 174.900 -0.108 0.000 1.158 111 G CA 0.796 45.825 45.100 -0.118 0.000 0.771 111 G HN 0.487 nan 8.290 nan 0.000 0.545 112 L N 0.487 121.634 121.223 -0.126 0.000 2.012 112 L HA -0.092 4.238 4.340 -0.016 0.000 0.210 112 L C 2.910 179.677 176.870 -0.172 0.000 1.073 112 L CA 1.264 56.048 54.840 -0.093 0.000 0.748 112 L CB -0.235 41.792 42.059 -0.054 0.000 0.891 112 L HN 0.110 nan 8.230 nan 0.000 0.431 113 V N 0.414 120.063 119.914 -0.441 0.000 2.343 113 V HA -0.284 3.826 4.120 -0.016 0.000 0.247 113 V C 2.316 178.277 176.094 -0.221 0.000 1.051 113 V CA 2.017 63.974 62.300 -0.572 0.000 1.036 113 V CB -0.899 30.332 31.823 -0.986 0.000 0.654 113 V HN 0.525 nan 8.190 nan 0.000 0.451 114 N N 0.106 118.696 118.700 -0.184 0.000 2.142 114 N HA -0.123 4.608 4.740 -0.016 0.000 0.186 114 N C 1.936 177.436 175.510 -0.017 0.000 1.023 114 N CA 1.934 54.935 53.050 -0.082 0.000 0.852 114 N CB -0.590 37.853 38.487 -0.073 0.000 0.998 114 N HN 0.481 nan 8.380 nan 0.000 0.424 115 T N 0.079 114.638 114.554 0.008 0.000 2.746 115 T HA -0.079 4.262 4.350 -0.016 0.000 0.267 115 T C 1.910 176.612 174.700 0.004 0.000 1.039 115 T CA 1.512 63.631 62.100 0.033 0.000 1.142 115 T CB -0.577 68.342 68.868 0.084 0.000 0.866 115 T HN 0.265 nan 8.240 nan 0.000 0.444 116 T N 1.989 116.567 114.554 0.039 0.000 2.684 116 T HA -0.125 4.215 4.350 -0.016 0.000 0.267 116 T C 2.304 177.049 174.700 0.075 0.000 1.036 116 T CA 1.733 63.885 62.100 0.086 0.000 1.148 116 T CB -0.728 68.281 68.868 0.235 0.000 0.863 116 T HN 0.411 nan 8.240 nan 0.000 0.436 117 T N 1.886 116.483 114.554 0.072 0.000 2.746 117 T HA -0.011 4.330 4.350 -0.016 0.000 0.267 117 T C 2.374 177.092 174.700 0.030 0.000 1.039 117 T CA 1.136 63.271 62.100 0.057 0.000 1.142 117 T CB -0.511 68.378 68.868 0.035 0.000 0.866 117 T HN 0.428 nan 8.240 nan 0.000 0.444 118 A N 0.986 123.816 122.820 0.018 0.000 1.902 118 A HA 0.046 4.357 4.320 -0.016 0.000 0.217 118 A C 2.269 179.892 177.584 0.065 0.000 1.181 118 A CA 1.097 53.155 52.037 0.035 0.000 0.623 118 A CB -0.760 18.258 19.000 0.030 0.000 0.818 118 A HN 0.526 nan 8.150 nan 0.000 0.443 119 I N -0.429 120.116 120.570 -0.041 0.000 2.614 119 I HA -0.128 4.032 4.170 -0.016 0.000 0.258 119 I C 1.757 177.825 176.117 -0.081 0.000 1.189 119 I CA 0.513 61.708 61.300 -0.176 0.000 1.462 119 I CB 0.045 37.722 38.000 -0.538 0.000 1.092 119 I HN 0.199 nan 8.210 nan 0.000 0.442 120 L N 0.288 121.530 121.223 0.031 0.000 2.275 120 L HA -0.229 4.102 4.340 -0.016 0.000 0.215 120 L C 1.869 178.779 176.870 0.067 0.000 1.119 120 L CA 1.692 56.600 54.840 0.115 0.000 0.790 120 L CB -1.266 40.854 42.059 0.102 0.000 0.919 120 L HN 0.307 nan 8.230 nan 0.000 0.443 121 D N -0.508 119.887 120.400 -0.009 0.000 2.178 121 D HA -0.199 4.432 4.640 -0.016 0.000 0.201 121 D C 1.959 178.080 176.300 -0.297 0.000 0.980 121 D CA 1.220 55.117 54.000 -0.172 0.000 0.842 121 D CB 0.095 40.718 40.800 -0.294 0.000 0.948 121 D HN 0.242 nan 8.370 nan 0.000 0.472 122 F N -1.722 118.075 119.950 -0.256 0.000 2.387 122 F HA 0.106 4.623 4.527 -0.016 0.000 0.294 122 F C 1.592 177.392 175.800 0.001 0.000 1.093 122 F CA 0.177 57.962 58.000 -0.359 0.000 1.420 122 F CB -0.199 38.188 39.000 -1.021 0.000 1.086 122 F HN 0.074 nan 8.300 nan 0.000 0.531 123 W N -0.002 121.359 121.300 0.101 0.000 2.808 123 W HA 0.157 4.808 4.660 -0.016 0.000 0.266 123 W C 0.601 177.147 176.519 0.045 0.000 1.247 123 W CA -0.218 57.184 57.345 0.094 0.000 1.440 123 W CB -0.705 28.828 29.460 0.121 0.000 1.040 123 W HN -0.265 nan 8.180 nan 0.000 0.606 124 D N 1.993 122.545 120.400 0.253 0.000 2.531 124 D HA -0.092 4.539 4.640 -0.016 0.000 0.239 124 D C 1.501 177.853 176.300 0.086 0.000 1.144 124 D CA 0.655 54.737 54.000 0.136 0.000 0.869 124 D CB 1.095 41.943 40.800 0.080 0.000 1.160 124 D HN 0.239 nan 8.370 nan 0.000 0.484 125 K N 3.518 123.953 120.400 0.058 0.000 2.283 125 K HA -0.108 4.202 4.320 -0.016 0.000 0.202 125 K C 1.359 177.972 176.600 0.022 0.000 1.048 125 K CA 0.730 57.037 56.287 0.034 0.000 0.948 125 K CB 0.092 32.603 32.500 0.018 0.000 0.742 125 K HN 0.290 nan 8.250 nan 0.000 0.458 126 R N 0.600 121.111 120.500 0.019 0.000 2.276 126 R HA 0.090 4.420 4.340 -0.016 0.000 0.203 126 R C 1.123 177.423 176.300 -0.000 0.000 1.017 126 R CA 0.485 56.589 56.100 0.007 0.000 1.010 126 R CB 0.132 30.435 30.300 0.006 0.000 0.900 126 R HN 0.058 nan 8.270 nan 0.000 0.469 127 K N -0.280 120.121 120.400 0.001 0.000 2.372 127 K HA 0.165 4.476 4.320 -0.016 0.000 0.200 127 K C 0.758 177.350 176.600 -0.014 0.000 1.022 127 K CA 0.492 56.767 56.287 -0.020 0.000 1.125 127 K CB 1.206 33.681 32.500 -0.042 0.000 0.855 127 K HN 0.340 nan 8.250 nan 0.000 0.524 128 G N 0.982 109.784 108.800 0.004 0.000 2.143 128 G HA2 -0.239 3.711 3.960 -0.016 0.000 0.249 128 G HA3 -0.239 3.711 3.960 -0.016 0.000 0.249 128 G C 0.501 175.421 174.900 0.033 0.000 0.981 128 G CA 0.154 45.261 45.100 0.011 0.000 0.665 128 G HN 0.515 nan 8.290 nan 0.000 0.528 129 G N -0.312 108.521 108.800 0.055 0.000 2.557 129 G HA2 0.679 4.629 3.960 -0.016 0.000 0.292 129 G HA3 0.679 4.629 3.960 -0.016 0.000 0.292 129 G C -0.636 174.319 174.900 0.091 0.000 1.237 129 G CA -0.312 44.853 45.100 0.109 0.000 0.978 129 G HN 0.140 nan 8.290 nan 0.000 0.498 130 P HA 0.193 nan 4.420 nan 0.000 0.255 130 P C 0.952 178.198 177.300 -0.090 0.000 1.248 130 P CA 0.918 64.027 63.100 0.016 0.000 0.807 130 P CB 0.308 32.031 31.700 0.037 0.000 1.150 131 G N -0.699 108.041 108.800 -0.101 0.000 2.782 131 G HA2 0.227 4.178 3.960 -0.016 0.000 0.228 131 G HA3 0.227 4.178 3.960 -0.016 0.000 0.228 131 G C -0.229 174.232 174.900 -0.732 0.000 1.372 131 G CA -0.573 44.397 45.100 -0.217 0.000 0.862 131 G HN 0.648 nan 8.290 nan 0.000 0.547 132 G N -1.971 106.358 108.800 -0.785 0.000 2.321 132 G HA2 0.629 4.579 3.960 -0.016 0.000 0.296 132 G HA3 0.629 4.579 3.960 -0.016 0.000 0.296 132 G C -1.565 172.940 174.900 -0.658 0.000 1.287 132 G CA -0.167 44.108 45.100 -1.375 0.000 0.846 132 G HN 1.360 nan 8.290 nan 0.000 0.508 133 I N 0.389 120.670 120.570 -0.482 0.000 2.533 133 I HA 0.516 4.677 4.170 -0.016 0.000 0.290 133 I C -0.693 175.466 176.117 0.070 0.000 1.056 133 I CA -0.701 60.526 61.300 -0.122 0.000 1.057 133 I CB 2.295 40.235 38.000 -0.100 0.000 1.240 133 I HN 0.273 nan 8.210 nan 0.000 0.423 134 I N 5.415 125.976 120.570 -0.014 0.000 2.389 134 I HA 0.298 4.458 4.170 -0.016 0.000 0.288 134 I C -0.658 175.247 176.117 -0.353 0.000 0.999 134 I CA -0.540 60.746 61.300 -0.024 0.000 1.129 134 I CB 1.882 39.917 38.000 0.059 0.000 1.288 134 I HN 0.553 nan 8.210 nan 0.000 0.444 135 C N 7.319 126.429 119.300 -0.316 0.000 2.251 135 C HA 0.482 4.933 4.460 -0.016 0.000 0.323 135 C C -0.302 174.592 174.990 -0.160 0.000 1.241 135 C CA -0.521 58.217 59.018 -0.467 0.000 1.601 135 C CB -0.655 26.972 27.740 -0.189 0.000 2.251 135 C HN 0.658 nan 8.230 nan 0.000 0.488 136 N N 5.129 123.750 118.700 -0.131 0.000 2.430 136 N HA 0.473 5.204 4.740 -0.016 0.000 0.292 136 N C -0.517 174.980 175.510 -0.021 0.000 1.051 136 N CA -0.275 52.768 53.050 -0.012 0.000 0.917 136 N CB 1.479 39.989 38.487 0.038 0.000 1.164 136 N HN 0.655 nan 8.380 nan 0.000 0.484 137 I N 1.671 122.255 120.570 0.022 0.000 2.322 137 I HA 0.203 4.363 4.170 -0.016 0.000 0.292 137 I C 1.444 177.554 176.117 -0.011 0.000 1.060 137 I CA -0.232 61.061 61.300 -0.012 0.000 1.309 137 I CB 0.558 38.609 38.000 0.085 0.000 1.415 137 I HN 0.518 nan 8.210 nan 0.000 0.492 138 G N 4.128 112.902 108.800 -0.043 0.000 3.372 138 G HA2 0.469 4.420 3.960 -0.016 0.000 0.178 138 G HA3 0.469 4.420 3.960 -0.016 0.000 0.178 138 G C -0.271 174.557 174.900 -0.120 0.000 1.817 138 G CA -0.058 44.994 45.100 -0.080 0.000 0.996 138 G HN 0.563 nan 8.290 nan 0.000 0.559 139 S N -2.742 112.835 115.700 -0.205 0.000 2.714 139 S HA 0.118 4.578 4.470 -0.016 0.000 0.284 139 S C 0.715 175.013 174.600 -0.504 0.000 1.019 139 S CA 0.265 58.328 58.200 -0.227 0.000 0.856 139 S CB 0.701 63.817 63.200 -0.139 0.000 1.075 139 S HN 1.441 nan 8.310 nan 0.000 0.455 140 V N 1.616 121.256 119.914 -0.456 0.000 2.720 140 V HA 0.001 4.112 4.120 -0.016 0.000 0.256 140 V C 2.379 178.213 176.094 -0.434 0.000 1.082 140 V CA 2.450 64.349 62.300 -0.669 0.000 1.101 140 V CB -2.131 29.591 31.823 -0.168 0.000 0.693 140 V HN 1.195 nan 8.190 nan 0.000 0.479 141 T N -1.761 112.665 114.554 -0.213 0.000 3.051 141 T HA 0.044 4.384 4.350 -0.016 0.000 0.269 141 T C 1.805 176.453 174.700 -0.087 0.000 1.127 141 T CA 1.240 63.298 62.100 -0.070 0.000 1.107 141 T CB -0.591 68.305 68.868 0.047 0.000 0.898 141 T HN 0.640 nan 8.240 nan 0.000 0.517 142 G N -0.186 108.493 108.800 -0.202 0.000 2.572 142 G HA2 0.167 4.117 3.960 -0.016 0.000 0.216 142 G HA3 0.167 4.117 3.960 -0.016 0.000 0.216 142 G C 0.898 175.943 174.900 0.243 0.000 1.133 142 G CA 0.088 45.146 45.100 -0.070 0.000 0.791 142 G HN 0.509 nan 8.290 nan 0.000 0.538 143 F N 0.779 120.846 119.950 0.194 0.000 2.188 143 F HA 0.281 4.799 4.527 -0.016 0.000 0.289 143 F C 0.486 176.391 175.800 0.175 0.000 1.082 143 F CA -0.542 57.639 58.000 0.302 0.000 1.282 143 F CB -0.659 38.493 39.000 0.254 0.000 1.060 143 F HN -0.024 nan 8.300 nan 0.000 0.493 144 N N -0.754 118.118 118.700 0.286 0.000 2.500 144 N HA 0.536 5.266 4.740 -0.016 0.000 0.291 144 N C -0.866 174.716 175.510 0.121 0.000 1.092 144 N CA -0.275 52.881 53.050 0.176 0.000 0.890 144 N CB 1.919 40.503 38.487 0.162 0.000 1.466 144 N HN 0.148 nan 8.380 nan 0.000 0.507 145 A N 1.769 124.655 122.820 0.111 0.000 2.448 145 A HA 0.271 4.581 4.320 -0.016 0.000 0.239 145 A C 0.157 177.804 177.584 0.106 0.000 1.080 145 A CA 0.002 52.099 52.037 0.100 0.000 0.779 145 A CB -0.010 19.053 19.000 0.105 0.000 1.026 145 A HN 0.747 nan 8.150 nan 0.000 0.499 146 I N 2.506 123.117 120.570 0.069 0.000 2.294 146 I HA 0.049 4.209 4.170 -0.016 0.000 0.295 146 I C 0.722 176.831 176.117 -0.014 0.000 1.098 146 I CA -0.037 61.255 61.300 -0.012 0.000 1.277 146 I CB 0.303 38.291 38.000 -0.021 0.000 1.434 146 I HN 0.856 nan 8.210 nan 0.000 0.498 147 Y N 3.859 124.193 120.300 0.057 0.000 2.483 147 Y HA -0.156 4.383 4.550 -0.019 0.000 0.291 147 Y C 1.747 177.696 175.900 0.080 0.000 1.143 147 Y CA 0.514 58.643 58.100 0.048 0.000 1.289 147 Y CB -0.659 37.822 38.460 0.036 0.000 0.983 147 Y HN 0.451 nan 8.280 nan 0.000 0.556 148 Q N 1.051 120.714 119.800 -0.228 0.000 2.435 148 Q HA 0.095 4.425 4.340 -0.016 0.000 0.207 148 Q C 0.203 176.272 176.000 0.116 0.000 0.956 148 Q CA 0.900 56.689 55.803 -0.023 0.000 0.917 148 Q CB 0.423 29.075 28.738 -0.144 0.000 0.997 148 Q HN 0.529 nan 8.270 nan 0.000 0.497 149 V N -2.783 117.191 119.914 0.100 0.000 2.320 149 V HA 0.330 4.440 4.120 -0.016 0.000 0.257 149 V C -2.260 173.898 176.094 0.108 0.000 0.996 149 V CA -1.565 60.820 62.300 0.141 0.000 0.928 149 V CB 0.809 32.692 31.823 0.101 0.000 1.169 149 V HN -0.045 nan 8.190 nan 0.000 0.475 150 P HA -0.046 nan 4.420 nan 0.000 0.219 150 P C 1.518 178.750 177.300 -0.114 0.000 1.150 150 P CA 1.044 64.094 63.100 -0.083 0.000 0.814 150 P CB 0.660 32.198 31.700 -0.270 0.000 0.787 151 V N -0.461 119.388 119.914 -0.110 0.000 2.283 151 V HA -0.243 3.867 4.120 -0.016 0.000 0.243 151 V C 2.686 178.788 176.094 0.013 0.000 1.039 151 V CA 1.715 63.973 62.300 -0.070 0.000 1.016 151 V CB -1.690 30.126 31.823 -0.012 0.000 0.650 151 V HN -0.037 nan 8.190 nan 0.000 0.449 152 Y N 1.620 121.892 120.300 -0.047 0.000 2.114 152 Y HA -0.304 4.235 4.550 -0.018 0.000 0.282 152 Y C 2.776 178.633 175.900 -0.070 0.000 1.165 152 Y CA 2.163 60.231 58.100 -0.053 0.000 1.148 152 Y CB -0.368 38.056 38.460 -0.059 0.000 0.972 152 Y HN 0.206 nan 8.280 nan 0.000 0.504 153 S N -0.031 115.728 115.700 0.098 0.000 2.382 153 S HA -0.163 4.298 4.470 -0.016 0.000 0.228 153 S C 2.195 176.722 174.600 -0.122 0.000 1.027 153 S CA 1.088 59.277 58.200 -0.018 0.000 0.991 153 S CB -1.092 62.151 63.200 0.072 0.000 0.823 153 S HN 0.746 nan 8.310 nan 0.000 0.469 154 G N 1.736 110.470 108.800 -0.111 0.000 2.418 154 G HA2 -0.245 3.706 3.960 -0.016 0.000 0.217 154 G HA3 -0.245 3.706 3.960 -0.016 0.000 0.217 154 G C 1.660 176.432 174.900 -0.213 0.000 1.158 154 G CA 1.680 46.696 45.100 -0.140 0.000 0.771 154 G HN 0.635 nan 8.290 nan 0.000 0.545 155 T N -0.395 114.019 114.554 -0.233 0.000 2.720 155 T HA -0.063 4.277 4.350 -0.016 0.000 0.268 155 T C 2.198 176.713 174.700 -0.309 0.000 1.037 155 T CA 1.454 63.393 62.100 -0.268 0.000 1.144 155 T CB -0.147 68.600 68.868 -0.202 0.000 0.864 155 T HN 0.135 nan 8.240 nan 0.000 0.444 156 K N 1.559 121.746 120.400 -0.356 0.000 2.217 156 K HA 0.290 4.601 4.320 -0.016 0.000 0.202 156 K C 2.696 179.174 176.600 -0.204 0.000 1.051 156 K CA 1.105 57.210 56.287 -0.302 0.000 0.952 156 K CB -0.889 31.378 32.500 -0.388 0.000 0.736 156 K HN 0.545 nan 8.250 nan 0.000 0.453 157 A N 1.616 124.333 122.820 -0.173 0.000 1.933 157 A HA -0.082 4.229 4.320 -0.016 0.000 0.218 157 A C 2.417 179.904 177.584 -0.162 0.000 1.175 157 A CA 1.944 53.923 52.037 -0.097 0.000 0.628 157 A CB -0.507 18.466 19.000 -0.045 0.000 0.814 157 A HN 0.279 nan 8.150 nan 0.000 0.444 158 A N -0.538 122.097 122.820 -0.308 0.000 1.877 158 A HA 0.006 4.317 4.320 -0.016 0.000 0.216 158 A C 2.222 179.654 177.584 -0.254 0.000 1.186 158 A CA 1.747 53.472 52.037 -0.520 0.000 0.620 158 A CB -0.962 17.282 19.000 -1.260 0.000 0.822 158 A HN 0.388 nan 8.150 nan 0.000 0.443 159 V N -0.297 119.541 119.914 -0.127 0.000 2.332 159 V HA -0.240 3.870 4.120 -0.016 0.000 0.248 159 V C 2.575 178.714 176.094 0.075 0.000 1.055 159 V CA 2.036 64.395 62.300 0.097 0.000 1.038 159 V CB -0.782 31.063 31.823 0.037 0.000 0.651 159 V HN 0.374 nan 8.190 nan 0.000 0.450 160 V N 0.752 120.642 119.914 -0.041 0.000 2.343 160 V HA -0.254 3.856 4.120 -0.016 0.000 0.247 160 V C 2.414 178.406 176.094 -0.170 0.000 1.051 160 V CA 2.330 64.572 62.300 -0.097 0.000 1.036 160 V CB -0.839 30.911 31.823 -0.121 0.000 0.654 160 V HN 0.665 nan 8.190 nan 0.000 0.451 161 N N 0.047 118.657 118.700 -0.149 0.000 2.106 161 N HA -0.196 4.535 4.740 -0.016 0.000 0.188 161 N C 1.980 177.490 175.510 0.001 0.000 1.029 161 N CA 1.751 54.721 53.050 -0.134 0.000 0.848 161 N CB -0.257 38.183 38.487 -0.078 0.000 1.007 161 N HN 0.431 nan 8.380 nan 0.000 0.423 162 F N 1.983 121.918 119.950 -0.025 0.000 2.126 162 F HA -0.158 4.360 4.527 -0.015 0.000 0.299 162 F C 2.288 178.091 175.800 0.004 0.000 1.096 162 F CA 1.774 59.805 58.000 0.052 0.000 1.255 162 F CB -0.792 38.330 39.000 0.205 0.000 0.997 162 F HN -0.001 nan 8.300 nan 0.000 0.479 163 T N -1.139 113.403 114.554 -0.020 0.000 2.821 163 T HA -0.192 4.148 4.350 -0.016 0.000 0.267 163 T C 2.248 176.833 174.700 -0.190 0.000 1.046 163 T CA 1.430 63.442 62.100 -0.146 0.000 1.139 163 T CB -0.609 68.245 68.868 -0.024 0.000 0.871 163 T HN 0.346 nan 8.240 nan 0.000 0.454 164 S N 0.939 116.536 115.700 -0.172 0.000 2.370 164 S HA -0.149 4.312 4.470 -0.016 0.000 0.226 164 S C 2.334 176.837 174.600 -0.161 0.000 1.033 164 S CA 1.720 59.814 58.200 -0.176 0.000 1.011 164 S CB -0.498 62.566 63.200 -0.226 0.000 0.852 164 S HN 0.454 nan 8.310 nan 0.000 0.457 165 S N 1.521 117.114 115.700 -0.178 0.000 2.368 165 S HA 0.043 4.504 4.470 -0.016 0.000 0.224 165 S C 1.793 176.263 174.600 -0.216 0.000 1.029 165 S CA 1.268 59.370 58.200 -0.164 0.000 0.988 165 S CB -0.513 62.606 63.200 -0.135 0.000 0.838 165 S HN 0.471 nan 8.310 nan 0.000 0.462 166 L N 1.281 122.294 121.223 -0.349 0.000 2.013 166 L HA -0.216 4.115 4.340 -0.016 0.000 0.212 166 L C 2.842 179.617 176.870 -0.158 0.000 1.073 166 L CA 1.392 56.056 54.840 -0.293 0.000 0.753 166 L CB -0.837 41.017 42.059 -0.342 0.000 0.890 166 L HN 0.339 nan 8.230 nan 0.000 0.432 167 A N 0.069 122.806 122.820 -0.139 0.000 1.908 167 A HA -0.232 4.079 4.320 -0.016 0.000 0.218 167 A C 2.290 179.830 177.584 -0.074 0.000 1.181 167 A CA 1.792 53.777 52.037 -0.087 0.000 0.627 167 A CB -0.391 18.564 19.000 -0.075 0.000 0.818 167 A HN 0.357 nan 8.150 nan 0.000 0.445 168 K N -0.633 119.718 120.400 -0.081 0.000 2.283 168 K HA 0.088 4.398 4.320 -0.016 0.000 0.202 168 K C 1.262 177.831 176.600 -0.052 0.000 1.048 168 K CA 0.763 57.014 56.287 -0.060 0.000 0.948 168 K CB -0.201 32.266 32.500 -0.055 0.000 0.742 168 K HN 0.471 nan 8.250 nan 0.000 0.458 169 L N -0.031 121.155 121.223 -0.062 0.000 2.591 169 L HA 0.092 4.422 4.340 -0.016 0.000 0.228 169 L C 2.179 179.028 176.870 -0.035 0.000 1.133 169 L CA -0.151 54.661 54.840 -0.046 0.000 0.880 169 L CB -0.191 41.835 42.059 -0.055 0.000 1.033 169 L HN 0.104 nan 8.230 nan 0.000 0.450 170 A N 1.341 124.138 122.820 -0.039 0.000 1.917 170 A HA -0.150 4.160 4.320 -0.016 0.000 0.219 170 A C -0.138 177.433 177.584 -0.022 0.000 1.182 170 A CA 1.701 53.721 52.037 -0.029 0.000 0.633 170 A CB -1.575 17.405 19.000 -0.033 0.000 0.819 170 A HN 0.267 nan 8.150 nan 0.000 0.448 171 P HA -0.094 nan 4.420 nan 0.000 0.218 171 P C 1.217 178.510 177.300 -0.012 0.000 1.149 171 P CA 0.910 63.999 63.100 -0.018 0.000 0.817 171 P CB -0.032 31.657 31.700 -0.019 0.000 0.785 172 I N -1.470 119.094 120.570 -0.011 0.000 2.494 172 I HA -0.107 4.054 4.170 -0.016 0.000 0.250 172 I C 2.132 178.251 176.117 0.002 0.000 1.112 172 I CA 1.789 63.086 61.300 -0.005 0.000 1.438 172 I CB -0.824 37.172 38.000 -0.005 0.000 1.111 172 I HN 0.047 nan 8.210 nan 0.000 0.431 173 T N -2.521 112.036 114.554 0.005 0.000 3.051 173 T HA 0.235 4.575 4.350 -0.016 0.000 0.255 173 T C 1.670 176.385 174.700 0.025 0.000 1.085 173 T CA 0.624 62.738 62.100 0.024 0.000 1.109 173 T CB 0.510 69.400 68.868 0.037 0.000 0.921 173 T HN 0.477 nan 8.240 nan 0.000 0.488 174 G N 0.718 109.520 108.800 0.002 0.000 2.179 174 G HA2 -0.213 3.737 3.960 -0.016 0.000 0.260 174 G HA3 -0.213 3.737 3.960 -0.016 0.000 0.260 174 G C 0.040 174.916 174.900 -0.041 0.000 0.977 174 G CA 0.045 45.133 45.100 -0.019 0.000 0.641 174 G HN 0.764 nan 8.290 nan 0.000 0.533 175 V N 2.528 122.438 119.914 -0.006 0.000 2.347 175 V HA 0.625 4.735 4.120 -0.016 0.000 0.280 175 V C 0.921 177.004 176.094 -0.019 0.000 1.021 175 V CA 0.044 62.343 62.300 -0.002 0.000 0.847 175 V CB 1.170 33.077 31.823 0.140 0.000 0.990 175 V HN 0.631 nan 8.190 nan 0.000 0.444 176 T N 2.360 116.885 114.554 -0.048 0.000 2.881 176 T HA 0.894 5.235 4.350 -0.016 0.000 0.278 176 T C -0.134 174.544 174.700 -0.037 0.000 0.982 176 T CA -0.243 61.838 62.100 -0.031 0.000 0.989 176 T CB 2.059 70.917 68.868 -0.017 0.000 1.058 176 T HN 1.199 nan 8.240 nan 0.000 0.529 177 A N 0.942 123.745 122.820 -0.027 0.000 2.608 177 A HA 0.760 5.071 4.320 -0.016 0.000 0.292 177 A C -1.733 175.831 177.584 -0.034 0.000 1.066 177 A CA -1.274 50.687 52.037 -0.128 0.000 0.676 177 A CB 1.023 19.945 19.000 -0.130 0.000 1.277 177 A HN 1.377 nan 8.150 nan 0.000 0.413 178 Y N -1.811 118.478 120.300 -0.017 0.000 2.624 178 Y HA 0.776 5.317 4.550 -0.016 0.000 0.334 178 Y C -0.152 175.759 175.900 0.019 0.000 1.155 178 Y CA -0.590 57.496 58.100 -0.024 0.000 1.046 178 Y CB 0.797 39.267 38.460 0.017 0.000 1.316 178 Y HN 0.862 nan 8.280 nan 0.000 0.457 179 T N -0.045 114.615 114.554 0.176 0.000 2.925 179 T HA 0.685 5.025 4.350 -0.016 0.000 0.285 179 T C -0.566 174.298 174.700 0.274 0.000 1.021 179 T CA -0.732 61.447 62.100 0.131 0.000 1.042 179 T CB 1.617 70.531 68.868 0.077 0.000 1.037 179 T HN 1.258 nan 8.240 nan 0.000 0.481 180 V N 0.236 120.208 119.914 0.097 0.000 2.384 180 V HA 0.602 4.712 4.120 -0.016 0.000 0.287 180 V C -0.688 175.388 176.094 -0.030 0.000 1.020 180 V CA -0.958 61.351 62.300 0.014 0.000 0.850 180 V CB 1.051 32.619 31.823 -0.424 0.000 0.987 180 V HN 0.891 nan 8.190 nan 0.000 0.436 181 N N 5.589 124.334 118.700 0.074 0.000 2.626 181 N HA 0.419 5.150 4.740 -0.016 0.000 0.242 181 N C -2.985 172.525 175.510 -0.001 0.000 1.005 181 N CA -1.072 51.971 53.050 -0.013 0.000 0.905 181 N CB 2.320 40.782 38.487 -0.041 0.000 1.128 181 N HN 0.455 nan 8.380 nan 0.000 0.512 182 P HA 0.096 nan 4.420 nan 0.000 0.272 182 P C 0.665 177.971 177.300 0.010 0.000 1.223 182 P CA -0.074 63.042 63.100 0.025 0.000 0.784 182 P CB 0.849 32.574 31.700 0.042 0.000 0.923 183 G N 1.975 110.801 108.800 0.043 0.000 2.508 183 G HA2 0.342 4.292 3.960 -0.016 0.000 0.278 183 G HA3 0.342 4.292 3.960 -0.016 0.000 0.278 183 G C -0.313 174.608 174.900 0.036 0.000 1.389 183 G CA -0.592 44.533 45.100 0.042 0.000 1.050 183 G HN 0.383 nan 8.290 nan 0.000 0.522 184 I N 0.864 121.458 120.570 0.039 0.000 2.662 184 I HA 0.155 4.315 4.170 -0.016 0.000 0.285 184 I C 0.404 176.546 176.117 0.041 0.000 1.161 184 I CA 0.472 61.791 61.300 0.031 0.000 1.415 184 I CB -0.344 37.683 38.000 0.045 0.000 1.385 184 I HN 0.095 nan 8.210 nan 0.000 0.552 185 T N 7.094 121.664 114.554 0.026 0.000 2.863 185 T HA 0.382 4.723 4.350 -0.016 0.000 0.285 185 T C 0.409 175.121 174.700 0.020 0.000 1.009 185 T CA -0.834 61.288 62.100 0.036 0.000 0.989 185 T CB 1.554 70.449 68.868 0.045 0.000 1.004 185 T HN 0.384 nan 8.240 nan 0.000 0.455 186 R N 2.843 123.369 120.500 0.043 0.000 2.609 186 R HA 0.348 4.679 4.340 -0.016 0.000 0.271 186 R C 0.562 176.870 176.300 0.013 0.000 1.403 186 R CA -0.204 55.931 56.100 0.059 0.000 1.138 186 R CB -0.280 30.084 30.300 0.107 0.000 1.142 186 R HN 0.793 nan 8.270 nan 0.000 0.559 187 T N -3.282 111.200 114.554 -0.121 0.000 2.804 187 T HA 0.158 4.499 4.350 -0.016 0.000 0.290 187 T C 1.362 175.742 174.700 -0.533 0.000 1.099 187 T CA -0.618 61.375 62.100 -0.179 0.000 1.011 187 T CB 1.585 70.391 68.868 -0.105 0.000 1.291 187 T HN 0.339 nan 8.240 nan 0.000 0.523 188 T N -0.675 113.665 114.554 -0.356 0.000 3.072 188 T HA -0.015 4.326 4.350 -0.016 0.000 0.266 188 T C 1.874 176.408 174.700 -0.277 0.000 1.127 188 T CA 0.748 62.619 62.100 -0.382 0.000 1.107 188 T CB -0.545 68.285 68.868 -0.065 0.000 0.910 188 T HN 0.412 nan 8.240 nan 0.000 0.513 189 L N 2.209 123.295 121.223 -0.228 0.000 2.079 189 L HA -0.005 4.325 4.340 -0.016 0.000 0.210 189 L C 2.371 179.110 176.870 -0.219 0.000 1.081 189 L CA 1.711 56.434 54.840 -0.195 0.000 0.752 189 L CB -0.235 41.707 42.059 -0.194 0.000 0.896 189 L HN 0.424 nan 8.230 nan 0.000 0.433 190 V N -6.010 113.779 119.914 -0.207 0.000 3.578 190 V HA 0.111 4.222 4.120 -0.016 0.000 0.290 190 V C 2.028 178.281 176.094 0.266 0.000 1.376 190 V CA 0.001 62.304 62.300 0.004 0.000 1.083 190 V CB -0.803 31.001 31.823 -0.032 0.000 0.911 190 V HN 0.346 nan 8.190 nan 0.000 0.433 191 H N 1.889 121.050 119.070 0.151 0.000 2.423 191 H HA 0.277 4.824 4.556 -0.016 0.000 0.297 191 H C 0.945 176.326 175.328 0.088 0.000 1.075 191 H CA 1.439 57.548 56.048 0.103 0.000 1.342 191 H CB 0.281 30.076 29.762 0.055 0.000 1.395 191 H HN 0.553 nan 8.280 nan 0.000 0.530 192 K N -0.274 120.275 120.400 0.248 0.000 2.589 192 K HA 0.330 4.640 4.320 -0.016 0.000 0.253 192 K C -1.847 174.858 176.600 0.174 0.000 0.974 192 K CA -0.489 55.855 56.287 0.095 0.000 0.835 192 K CB 1.238 33.773 32.500 0.059 0.000 1.272 192 K HN 0.031 nan 8.250 nan 0.000 0.444 193 F N 0.011 119.921 119.950 -0.067 0.000 2.713 193 F HA 0.519 5.036 4.527 -0.017 0.000 0.311 193 F C -1.337 174.373 175.800 -0.150 0.000 1.141 193 F CA -1.232 56.699 58.000 -0.114 0.000 0.939 193 F CB 0.935 39.851 39.000 -0.140 0.000 1.325 193 F HN 0.184 nan 8.300 nan 0.000 0.453 194 N N 1.584 120.265 118.700 -0.032 0.000 2.438 194 N HA 0.369 5.100 4.740 -0.016 0.000 0.282 194 N C -0.707 174.752 175.510 -0.084 0.000 1.037 194 N CA -0.364 52.515 53.050 -0.286 0.000 0.942 194 N CB 1.873 39.846 38.487 -0.856 0.000 1.136 194 N HN 0.835 nan 8.380 nan 0.000 0.481 195 S N 0.762 116.431 115.700 -0.051 0.000 2.632 195 S HA 0.289 4.749 4.470 -0.016 0.000 0.271 195 S C -0.223 174.526 174.600 0.248 0.000 1.260 195 S CA -0.930 57.339 58.200 0.114 0.000 1.010 195 S CB 0.939 64.185 63.200 0.076 0.000 0.965 195 S HN 0.617 nan 8.310 nan 0.000 0.534 196 W N 4.064 125.432 121.300 0.114 0.000 2.308 196 W HA 0.332 4.992 4.660 -0.000 0.000 0.324 196 W C 0.317 176.917 176.519 0.134 0.000 1.387 196 W CA -0.618 56.814 57.345 0.146 0.000 1.250 196 W CB -0.634 28.894 29.460 0.114 0.000 1.257 196 W HN 0.745 nan 8.180 nan 0.000 0.554 197 L N 6.771 127.840 121.223 -0.257 0.000 3.839 197 L HA -0.405 3.926 4.340 -0.016 0.000 0.416 197 L C 0.475 177.266 176.870 -0.132 0.000 1.195 197 L CA 0.869 55.477 54.840 -0.387 0.000 0.946 197 L CB -1.653 39.912 42.059 -0.823 0.000 1.891 197 L HN 0.578 nan 8.230 nan 0.000 0.963 198 D N -1.464 118.973 120.400 0.062 0.000 2.702 198 D HA -0.194 4.437 4.640 -0.016 0.000 0.233 198 D C 1.362 177.681 176.300 0.033 0.000 1.164 198 D CA 1.075 55.121 54.000 0.077 0.000 0.638 198 D CB -0.913 39.923 40.800 0.060 0.000 1.041 198 D HN 0.585 nan 8.370 nan 0.000 0.422 199 V N -2.296 117.656 119.914 0.063 0.000 2.594 199 V HA -0.096 4.014 4.120 -0.016 0.000 0.253 199 V C 1.001 177.138 176.094 0.072 0.000 1.069 199 V CA 1.753 64.104 62.300 0.086 0.000 1.082 199 V CB -0.083 31.851 31.823 0.185 0.000 0.680 199 V HN 0.188 nan 8.190 nan 0.000 0.469 200 E N 0.612 120.841 120.200 0.047 0.000 2.761 200 E HA 0.398 4.738 4.350 -0.016 0.000 0.266 200 E C -2.229 174.344 176.600 -0.046 0.000 1.097 200 E CA -2.331 54.071 56.400 0.003 0.000 0.773 200 E CB 1.594 31.287 29.700 -0.012 0.000 1.453 200 E HN 0.219 nan 8.360 nan 0.000 0.388 201 P HA -0.074 nan 4.420 nan 0.000 0.222 201 P C 0.249 177.484 177.300 -0.107 0.000 1.147 201 P CA 0.752 63.816 63.100 -0.060 0.000 0.790 201 P CB 0.410 32.092 31.700 -0.029 0.000 0.780 202 Q N -1.108 118.633 119.800 -0.099 0.000 2.237 202 Q HA 0.117 4.447 4.340 -0.016 0.000 0.252 202 Q C 1.418 177.322 176.000 -0.160 0.000 0.877 202 Q CA -0.173 55.561 55.803 -0.115 0.000 1.011 202 Q CB -0.767 27.933 28.738 -0.062 0.000 1.118 202 Q HN -0.029 nan 8.270 nan 0.000 0.458 203 V N -0.106 119.658 119.914 -0.250 0.000 2.392 203 V HA -0.302 3.809 4.120 -0.016 0.000 0.249 203 V C 1.742 177.610 176.094 -0.376 0.000 1.059 203 V CA 2.310 64.429 62.300 -0.302 0.000 1.051 203 V CB -0.217 31.400 31.823 -0.344 0.000 0.658 203 V HN 0.513 nan 8.190 nan 0.000 0.455 204 A N -0.555 121.916 122.820 -0.583 0.000 1.898 204 A HA -0.195 4.115 4.320 -0.016 0.000 0.216 204 A C 1.952 179.492 177.584 -0.074 0.000 1.181 204 A CA 1.816 53.648 52.037 -0.342 0.000 0.620 204 A CB -0.570 18.243 19.000 -0.312 0.000 0.819 204 A HN 0.627 nan 8.150 nan 0.000 0.442 205 E N 0.302 120.447 120.200 -0.092 0.000 2.077 205 E HA -0.146 4.195 4.350 -0.016 0.000 0.193 205 E C 2.016 178.620 176.600 0.006 0.000 0.989 205 E CA 1.546 57.929 56.400 -0.029 0.000 0.800 205 E CB -0.156 29.520 29.700 -0.040 0.000 0.746 205 E HN 0.615 nan 8.360 nan 0.000 0.452 206 K N 0.012 120.412 120.400 0.000 0.000 2.057 206 K HA -0.104 4.206 4.320 -0.016 0.000 0.206 206 K C 2.108 178.794 176.600 0.143 0.000 1.050 206 K CA 0.863 57.186 56.287 0.060 0.000 0.935 206 K CB -0.207 32.313 32.500 0.033 0.000 0.715 206 K HN 0.048 nan 8.250 nan 0.000 0.439 207 L N 1.026 122.312 121.223 0.105 0.000 2.093 207 L HA -0.124 4.207 4.340 -0.016 0.000 0.208 207 L C 1.715 178.695 176.870 0.184 0.000 1.085 207 L CA 1.423 56.356 54.840 0.154 0.000 0.755 207 L CB -0.226 41.935 42.059 0.169 0.000 0.904 207 L HN 0.062 nan 8.230 nan 0.000 0.435 208 L N -0.341 120.964 121.223 0.137 0.000 2.465 208 L HA 0.065 4.396 4.340 -0.016 0.000 0.224 208 L C 2.476 179.390 176.870 0.073 0.000 1.145 208 L CA 1.351 56.259 54.840 0.114 0.000 0.834 208 L CB -1.769 40.353 42.059 0.105 0.000 0.944 208 L HN 0.345 nan 8.230 nan 0.000 0.451 209 A N -2.189 120.666 122.820 0.058 0.000 2.066 209 A HA -0.071 4.239 4.320 -0.016 0.000 0.218 209 A C 1.118 178.592 177.584 -0.184 0.000 1.157 209 A CA 0.607 52.607 52.037 -0.063 0.000 0.670 209 A CB -0.472 18.466 19.000 -0.104 0.000 0.804 209 A HN 0.377 nan 8.150 nan 0.000 0.453 210 H N -0.636 118.456 119.070 0.037 0.000 2.517 210 H HA 0.316 4.862 4.556 -0.016 0.000 0.346 210 H C -2.388 172.967 175.328 0.044 0.000 1.222 210 H CA -1.967 54.105 56.048 0.040 0.000 1.314 210 H CB 0.180 29.968 29.762 0.043 0.000 1.609 210 H HN 0.035 nan 8.280 nan 0.000 0.571 211 P HA -0.011 nan 4.420 nan 0.000 0.266 211 P C -0.358 177.003 177.300 0.101 0.000 1.195 211 P CA 0.393 63.556 63.100 0.104 0.000 0.768 211 P CB 0.530 32.288 31.700 0.097 0.000 0.838 212 T N -0.550 114.053 114.554 0.081 0.000 2.887 212 T HA 0.658 4.998 4.350 -0.016 0.000 0.292 212 T C -0.932 173.808 174.700 0.067 0.000 1.087 212 T CA -0.960 61.186 62.100 0.076 0.000 1.009 212 T CB 1.693 70.609 68.868 0.080 0.000 1.203 212 T HN 0.506 nan 8.240 nan 0.000 0.518 213 Q N -0.275 119.564 119.800 0.064 0.000 2.399 213 Q HA 0.718 5.049 4.340 -0.016 0.000 0.276 213 Q C -2.970 173.066 176.000 0.060 0.000 1.098 213 Q CA -2.550 53.289 55.803 0.060 0.000 0.827 213 Q CB 1.839 30.614 28.738 0.062 0.000 1.386 213 Q HN 0.344 nan 8.270 nan 0.000 0.443 214 P HA -0.037 nan 4.420 nan 0.000 0.272 214 P C 0.383 177.719 177.300 0.060 0.000 1.223 214 P CA -0.130 63.004 63.100 0.056 0.000 0.784 214 P CB 1.033 32.762 31.700 0.048 0.000 0.923 215 S N 1.849 117.584 115.700 0.058 0.000 2.423 215 S HA -0.116 4.345 4.470 -0.016 0.000 0.231 215 S C 1.791 176.432 174.600 0.067 0.000 1.014 215 S CA 0.430 58.670 58.200 0.066 0.000 0.965 215 S CB -0.955 62.278 63.200 0.055 0.000 0.785 215 S HN 0.375 nan 8.310 nan 0.000 0.495 216 L N 1.816 123.070 121.223 0.052 0.000 2.056 216 L HA 0.069 4.400 4.340 -0.016 0.000 0.207 216 L C 2.683 179.584 176.870 0.052 0.000 1.078 216 L CA 2.097 56.965 54.840 0.045 0.000 0.749 216 L CB -1.718 40.362 42.059 0.034 0.000 0.901 216 L HN 0.448 nan 8.230 nan 0.000 0.433 217 A N -0.908 121.945 122.820 0.054 0.000 1.930 217 A HA -0.258 4.052 4.320 -0.016 0.000 0.217 217 A C 2.563 180.190 177.584 0.072 0.000 1.175 217 A CA 1.498 53.567 52.037 0.054 0.000 0.627 217 A CB -1.378 17.651 19.000 0.049 0.000 0.815 217 A HN 0.644 nan 8.150 nan 0.000 0.443 218 C N -0.558 118.797 119.300 0.092 0.000 2.429 218 C HA 0.050 4.500 4.460 -0.016 0.000 0.277 218 C C 3.140 178.243 174.990 0.189 0.000 1.262 218 C CA 1.325 60.422 59.018 0.132 0.000 1.733 218 C CB -1.312 26.513 27.740 0.143 0.000 2.010 218 C HN 0.670 nan 8.230 nan 0.000 0.483 219 A N -0.057 122.856 122.820 0.155 0.000 1.933 219 A HA -0.173 4.137 4.320 -0.016 0.000 0.218 219 A C 2.016 179.658 177.584 0.098 0.000 1.175 219 A CA 1.896 54.010 52.037 0.128 0.000 0.628 219 A CB -0.701 18.331 19.000 0.054 0.000 0.814 219 A HN 0.790 nan 8.150 nan 0.000 0.444 220 E N -0.041 120.201 120.200 0.071 0.000 2.051 220 E HA -0.171 4.170 4.350 -0.016 0.000 0.192 220 E C 1.651 178.275 176.600 0.042 0.000 0.991 220 E CA 1.214 57.639 56.400 0.043 0.000 0.799 220 E CB -0.166 29.551 29.700 0.029 0.000 0.748 220 E HN 0.544 nan 8.360 nan 0.000 0.449 221 N N 0.132 118.863 118.700 0.052 0.000 2.331 221 N HA -0.120 4.610 4.740 -0.016 0.000 0.180 221 N C 1.528 177.047 175.510 0.015 0.000 1.019 221 N CA 0.560 53.610 53.050 -0.000 0.000 0.881 221 N CB -0.184 38.303 38.487 -0.000 0.000 0.972 221 N HN 0.098 nan 8.380 nan 0.000 0.435 222 F N 2.005 121.917 119.950 -0.064 0.000 2.113 222 F HA -0.086 4.431 4.527 -0.016 0.000 0.297 222 F C 2.121 177.874 175.800 -0.078 0.000 1.103 222 F CA 0.753 58.721 58.000 -0.054 0.000 1.248 222 F CB -0.550 38.457 39.000 0.011 0.000 0.999 222 F HN -0.238 nan 8.300 nan 0.000 0.475 223 V N 0.757 120.789 119.914 0.197 0.000 2.427 223 V HA -0.275 3.836 4.120 -0.016 0.000 0.248 223 V C 2.477 178.584 176.094 0.023 0.000 1.051 223 V CA 2.040 64.392 62.300 0.087 0.000 1.048 223 V CB -0.873 30.965 31.823 0.024 0.000 0.666 223 V HN 0.303 nan 8.190 nan 0.000 0.456 224 K N 0.815 121.191 120.400 -0.040 0.000 2.057 224 K HA -0.196 4.115 4.320 -0.016 0.000 0.207 224 K C 2.179 178.625 176.600 -0.257 0.000 1.049 224 K CA 1.683 57.897 56.287 -0.121 0.000 0.931 224 K CB -0.334 32.081 32.500 -0.142 0.000 0.714 224 K HN 0.412 nan 8.250 nan 0.000 0.440 225 A N 1.380 123.951 122.820 -0.415 0.000 1.902 225 A HA -0.118 4.192 4.320 -0.016 0.000 0.217 225 A C 2.097 179.424 177.584 -0.428 0.000 1.181 225 A CA 1.461 53.021 52.037 -0.794 0.000 0.623 225 A CB -0.542 17.805 19.000 -1.089 0.000 0.818 225 A HN 0.365 nan 8.150 nan 0.000 0.443 226 I N -0.388 120.118 120.570 -0.108 0.000 2.163 226 I HA -0.282 3.879 4.170 -0.016 0.000 0.243 226 I C 2.470 178.590 176.117 0.006 0.000 1.085 226 I CA 1.741 63.069 61.300 0.046 0.000 1.347 226 I CB -0.432 37.700 38.000 0.219 0.000 1.044 226 I HN 0.423 nan 8.210 nan 0.000 0.408 227 E N 0.567 120.816 120.200 0.082 0.000 2.153 227 E HA -0.187 4.154 4.350 -0.016 0.000 0.194 227 E C 2.286 178.960 176.600 0.124 0.000 0.988 227 E CA 0.937 57.464 56.400 0.213 0.000 0.811 227 E CB -0.073 29.697 29.700 0.115 0.000 0.746 227 E HN 0.491 nan 8.360 nan 0.000 0.466 228 L N 0.820 122.015 121.223 -0.046 0.000 2.201 228 L HA -0.123 4.207 4.340 -0.016 0.000 0.212 228 L C 1.039 177.878 176.870 -0.052 0.000 1.105 228 L CA 0.382 55.205 54.840 -0.029 0.000 0.775 228 L CB -0.523 41.508 42.059 -0.047 0.000 0.913 228 L HN 0.281 nan 8.230 nan 0.000 0.440 229 N N 1.542 120.107 118.700 -0.225 0.000 2.688 229 N HA -0.229 4.502 4.740 -0.016 0.000 0.258 229 N C -0.383 175.022 175.510 -0.175 0.000 1.016 229 N CA 0.118 52.963 53.050 -0.341 0.000 0.747 229 N CB -0.380 37.779 38.487 -0.546 0.000 0.895 229 N HN 0.508 nan 8.380 nan 0.000 0.543 230 Q N 1.338 121.042 119.800 -0.160 0.000 2.398 230 Q HA 0.179 4.509 4.340 -0.016 0.000 0.251 230 Q C -0.299 175.675 176.000 -0.043 0.000 0.999 230 Q CA -0.676 55.088 55.803 -0.066 0.000 0.874 230 Q CB 0.915 29.640 28.738 -0.022 0.000 1.215 230 Q HN 0.318 nan 8.270 nan 0.000 0.470 231 N N 1.194 119.895 118.700 0.002 0.000 2.411 231 N HA 0.041 4.771 4.740 -0.016 0.000 0.261 231 N C 0.881 176.380 175.510 -0.019 0.000 1.248 231 N CA 1.846 54.919 53.050 0.038 0.000 0.885 231 N CB 0.413 38.901 38.487 0.002 0.000 1.062 231 N HN 0.808 nan 8.380 nan 0.000 0.471 232 G N 1.386 110.182 108.800 -0.006 0.000 2.176 232 G HA2 -0.195 3.756 3.960 -0.016 0.000 0.253 232 G HA3 -0.195 3.756 3.960 -0.016 0.000 0.253 232 G C 0.280 175.083 174.900 -0.162 0.000 0.979 232 G CA 0.260 45.312 45.100 -0.079 0.000 0.641 232 G HN 0.978 nan 8.290 nan 0.000 0.530 233 A N -0.194 122.484 122.820 -0.236 0.000 2.445 233 A HA 0.640 4.950 4.320 -0.016 0.000 0.242 233 A C 0.444 177.749 177.584 -0.465 0.000 1.075 233 A CA 0.516 52.202 52.037 -0.584 0.000 0.777 233 A CB 0.225 18.519 19.000 -1.177 0.000 1.013 233 A HN 0.905 nan 8.150 nan 0.000 0.493 234 I N 1.614 121.883 120.570 -0.502 0.000 2.555 234 I HA 0.160 4.321 4.170 -0.016 0.000 0.275 234 I C -1.009 175.020 176.117 -0.148 0.000 1.082 234 I CA 0.023 61.196 61.300 -0.211 0.000 1.167 234 I CB 0.528 38.446 38.000 -0.137 0.000 1.312 234 I HN 0.703 nan 8.210 nan 0.000 0.493 235 W N 5.402 126.765 121.300 0.105 0.000 2.272 235 W HA 0.360 5.011 4.660 -0.016 0.000 0.318 235 W C 0.556 177.174 176.519 0.165 0.000 1.255 235 W CA -0.637 56.760 57.345 0.085 0.000 1.200 235 W CB 0.876 30.350 29.460 0.024 0.000 1.170 235 W HN 0.263 nan 8.180 nan 0.000 0.549 236 K N 4.306 124.976 120.400 0.449 0.000 2.339 236 K HA 0.416 4.726 4.320 -0.016 0.000 0.264 236 K C -1.045 175.703 176.600 0.247 0.000 0.986 236 K CA -0.508 56.000 56.287 0.369 0.000 0.866 236 K CB 0.518 33.239 32.500 0.368 0.000 1.103 236 K HN 0.567 nan 8.250 nan 0.000 0.441 237 L N 4.541 125.866 121.223 0.170 0.000 2.371 237 L HA 0.314 4.645 4.340 -0.016 0.000 0.262 237 L C -0.863 176.068 176.870 0.101 0.000 1.054 237 L CA -0.608 54.297 54.840 0.109 0.000 0.924 237 L CB 0.783 42.884 42.059 0.070 0.000 1.295 237 L HN 0.666 nan 8.230 nan 0.000 0.441 238 D N 2.814 123.277 120.400 0.106 0.000 2.819 238 D HA 0.446 5.076 4.640 -0.016 0.000 0.232 238 D C 0.410 176.760 176.300 0.084 0.000 1.160 238 D CA -0.388 53.669 54.000 0.096 0.000 0.858 238 D CB 1.965 42.834 40.800 0.116 0.000 1.610 238 D HN 0.316 nan 8.370 nan 0.000 0.481 239 L N 2.913 124.182 121.223 0.075 0.000 3.737 239 L HA -0.255 4.075 4.340 -0.016 0.000 0.418 239 L C 1.156 178.062 176.870 0.060 0.000 1.216 239 L CA 0.525 55.405 54.840 0.067 0.000 0.915 239 L CB -1.928 40.172 42.059 0.068 0.000 1.834 239 L HN 0.861 nan 8.230 nan 0.000 0.943 240 G N -1.173 107.663 108.800 0.059 0.000 2.159 240 G HA2 -0.282 3.668 3.960 -0.016 0.000 0.256 240 G HA3 -0.282 3.668 3.960 -0.016 0.000 0.256 240 G C 0.245 175.173 174.900 0.046 0.000 0.977 240 G CA 0.925 46.056 45.100 0.051 0.000 0.652 240 G HN 0.928 nan 8.290 nan 0.000 0.531 241 T N -2.583 112.003 114.554 0.053 0.000 2.888 241 T HA 0.780 5.120 4.350 -0.016 0.000 0.288 241 T C -0.664 174.067 174.700 0.051 0.000 1.063 241 T CA -0.632 61.496 62.100 0.047 0.000 1.010 241 T CB 2.577 71.477 68.868 0.054 0.000 1.214 241 T HN 1.201 nan 8.240 nan 0.000 0.533 242 L N 0.681 121.925 121.223 0.033 0.000 2.325 242 L HA 0.687 5.018 4.340 -0.016 0.000 0.281 242 L C -0.815 176.127 176.870 0.119 0.000 1.004 242 L CA -0.224 54.635 54.840 0.031 0.000 0.823 242 L CB 1.091 43.075 42.059 -0.125 0.000 1.236 242 L HN 0.874 nan 8.230 nan 0.000 0.415 243 E N 3.553 123.894 120.200 0.234 0.000 2.314 243 E HA 0.721 5.062 4.350 -0.016 0.000 0.272 243 E C -1.152 175.688 176.600 0.400 0.000 0.884 243 E CA -1.124 55.439 56.400 0.271 0.000 0.753 243 E CB 1.975 31.777 29.700 0.170 0.000 1.213 243 E HN 0.777 nan 8.360 nan 0.000 0.432 244 A N 2.904 125.903 122.820 0.298 0.000 2.322 244 A HA 0.481 4.792 4.320 -0.016 0.000 0.269 244 A C -0.329 177.236 177.584 -0.032 0.000 1.094 244 A CA -0.350 51.685 52.037 -0.004 0.000 0.807 244 A CB 0.401 19.268 19.000 -0.221 0.000 1.047 244 A HN 0.440 nan 8.150 nan 0.000 0.487 245 I N 1.416 121.915 120.570 -0.120 0.000 2.412 245 I HA 0.267 4.427 4.170 -0.016 0.000 0.296 245 I C -0.405 175.635 176.117 -0.128 0.000 0.987 245 I CA -0.391 60.819 61.300 -0.150 0.000 1.180 245 I CB 1.698 39.509 38.000 -0.315 0.000 1.340 245 I HN 0.588 nan 8.210 nan 0.000 0.455 246 Q N 5.332 125.072 119.800 -0.100 0.000 2.340 246 Q HA 0.193 4.523 4.340 -0.016 0.000 0.259 246 Q C -0.545 175.439 176.000 -0.026 0.000 0.964 246 Q CA -0.250 55.515 55.803 -0.064 0.000 0.900 246 Q CB 1.976 30.669 28.738 -0.076 0.000 1.228 246 Q HN 0.574 nan 8.270 nan 0.000 0.449 247 W N 3.574 124.765 121.300 -0.181 0.000 2.266 247 W HA 0.107 4.756 4.660 -0.017 0.000 0.317 247 W C -0.507 175.921 176.519 -0.150 0.000 1.310 247 W CA -0.074 57.176 57.345 -0.158 0.000 1.207 247 W CB 1.076 30.466 29.460 -0.116 0.000 1.199 247 W HN 0.360 nan 8.180 nan 0.000 0.544 248 T N 5.857 120.021 114.554 -0.650 0.000 2.901 248 T HA -0.026 4.314 4.350 -0.016 0.000 0.301 248 T C 0.272 174.672 174.700 -0.499 0.000 1.012 248 T CA 0.083 61.823 62.100 -0.600 0.000 1.135 248 T CB 0.708 69.073 68.868 -0.837 0.000 0.936 248 T HN 0.257 nan 8.240 nan 0.000 0.539 249 K N 2.805 123.018 120.400 -0.311 0.000 2.184 249 K HA 0.094 4.404 4.320 -0.016 0.000 0.259 249 K C 0.714 177.225 176.600 -0.150 0.000 1.119 249 K CA -0.436 55.771 56.287 -0.133 0.000 0.991 249 K CB 0.025 32.484 32.500 -0.068 0.000 1.522 249 K HN 0.663 nan 8.250 nan 0.000 0.405 250 H N 1.821 120.929 119.070 0.064 0.000 2.482 250 H HA -0.036 4.511 4.556 -0.015 0.000 0.286 250 H C -0.267 175.188 175.328 0.211 0.000 1.017 250 H CA 0.694 56.797 56.048 0.091 0.000 1.322 250 H CB 0.268 30.075 29.762 0.076 0.000 1.426 250 H HN 0.589 nan 8.280 nan 0.000 0.546 251 W N 0.696 122.071 121.300 0.126 0.000 3.137 251 W HA 0.360 5.012 4.660 -0.013 0.000 0.324 251 W C -2.119 174.437 176.519 0.061 0.000 1.253 251 W CA -0.720 56.673 57.345 0.081 0.000 1.183 251 W CB 1.640 31.150 29.460 0.084 0.000 1.424 251 W HN -0.256 nan 8.180 nan 0.000 0.566 252 D N 1.717 121.494 120.400 -1.037 0.000 2.936 252 D HA 0.139 4.769 4.640 -0.016 0.000 0.238 252 D C 0.760 176.102 176.300 -1.596 0.000 1.248 252 D CA 0.141 53.549 54.000 -0.987 0.000 0.903 252 D CB 2.432 42.967 40.800 -0.441 0.000 1.544 252 D HN 0.437 nan 8.370 nan 0.000 0.543 253 S N 2.080 116.936 115.700 -1.407 0.000 2.423 253 S HA 0.074 4.534 4.470 -0.016 0.000 0.231 253 S C 1.625 176.007 174.600 -0.363 0.000 1.014 253 S CA 1.310 59.013 58.200 -0.827 0.000 0.965 253 S CB 0.030 63.098 63.200 -0.219 0.000 0.785 253 S HN 0.956 nan 8.310 nan 0.000 0.495 254 G N 1.225 109.832 108.800 -0.322 0.000 2.195 254 G HA2 -0.238 3.712 3.960 -0.016 0.000 0.246 254 G HA3 -0.238 3.712 3.960 -0.016 0.000 0.246 254 G C 0.109 174.943 174.900 -0.110 0.000 0.984 254 G CA 0.228 45.220 45.100 -0.180 0.000 0.633 254 G HN 1.068 nan 8.290 nan 0.000 0.525 255 I N 0.000 120.512 120.570 -0.097 0.000 2.984 255 I HA 0.000 4.160 4.170 -0.016 0.000 0.288 255 I CA 0.000 61.269 61.300 -0.051 0.000 1.566 255 I CB 0.000 37.988 38.000 -0.019 0.000 1.214 255 I HN 0.000 nan 8.210 nan 0.000 0.494