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 1rxf_1_A DATA FIRST_RESID 2 DATA SEQUENCE DTTVPTFSLA ELQQGLHQDE FRRCLRDKGL FYLTDCGLTD TELKSAKDLV DATA SEQUENCE IDFFEHGSEA EKRAVTSPVP TMRRGFTGXX XXXXXXXXXX XXXXXXSMCY DATA SEQUENCE SMGTADNLFP SGDFERIWTQ YFDRQYTASR AVAREVLRAT GTEPDGGVEA DATA SEQUENCE FLDCEPLLRF RYFXXXXXXX XXXXXXXXMA PHYDLSMVTL IQQTPCAXGF DATA SEQUENCE VSLQAEVGGA FTDLPYRPDA VLVFCGAIAT LVTGGQVKAP RHHVAAPXXX DATA SEQUENCE XXXXXXRTSS VFFLRPNADF TFSVPLAREC GFDVSLDGET ATFQDWIGGN DATA SEQUENCE YVNIRRT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.306 176.300 0.010 0.000 2.045 2 D CA 0.000 54.004 54.000 0.007 0.000 0.868 2 D CB 0.000 40.804 40.800 0.007 0.000 0.688 3 T N 0.113 114.672 114.554 0.008 0.000 3.273 3 T HA 0.275 4.626 4.350 0.000 0.000 0.254 3 T C 0.517 175.229 174.700 0.020 0.000 1.002 3 T CA -0.251 61.854 62.100 0.009 0.000 0.913 3 T CB -0.287 68.582 68.868 0.001 0.000 1.056 3 T HN 0.227 nan 8.240 nan 0.000 0.576 4 T N 2.296 116.864 114.554 0.023 0.000 2.907 4 T HA 0.355 4.706 4.350 0.000 0.000 0.298 4 T C 0.326 175.061 174.700 0.058 0.000 1.017 4 T CA -0.454 61.665 62.100 0.031 0.000 1.118 4 T CB 1.238 70.113 68.868 0.012 0.000 0.948 4 T HN 0.179 nan 8.240 nan 0.000 0.531 5 V N 6.995 126.963 119.914 0.090 0.000 2.439 5 V HA 0.203 4.324 4.120 0.000 0.000 0.271 5 V C -1.570 174.619 176.094 0.159 0.000 1.040 5 V CA -1.360 61.028 62.300 0.146 0.000 1.002 5 V CB 0.122 32.055 31.823 0.184 0.000 1.000 5 V HN 0.766 nan 8.190 nan 0.000 0.477 6 P HA 0.393 nan 4.420 nan 0.000 0.276 6 P C -0.454 176.887 177.300 0.068 0.000 1.261 6 P CA -0.355 62.750 63.100 0.008 0.000 0.800 6 P CB 0.718 32.366 31.700 -0.086 0.000 1.066 7 T N 0.854 115.288 114.554 -0.201 0.000 2.841 7 T HA 0.609 4.959 4.350 0.000 0.000 0.283 7 T C -0.774 173.638 174.700 -0.479 0.000 1.000 7 T CA -0.020 62.016 62.100 -0.106 0.000 0.977 7 T CB 0.307 69.130 68.868 -0.075 0.000 0.979 7 T HN 0.116 nan 8.240 nan 0.000 0.446 8 F N 1.060 121.049 119.950 0.066 0.000 2.520 8 F HA 0.552 5.079 4.527 0.001 0.000 0.322 8 F C 0.750 176.535 175.800 -0.025 0.000 1.103 8 F CA -0.954 57.007 58.000 -0.066 0.000 0.926 8 F CB 1.940 40.815 39.000 -0.209 0.000 1.154 8 F HN 0.426 nan 8.300 nan 0.000 0.453 9 S N 2.824 118.593 115.700 0.114 0.000 2.505 9 S HA 0.156 4.626 4.470 0.000 0.000 0.276 9 S C 0.989 175.621 174.600 0.053 0.000 1.274 9 S CA -0.617 57.629 58.200 0.078 0.000 1.053 9 S CB 0.455 63.689 63.200 0.056 0.000 0.919 9 S HN 0.701 nan 8.310 nan 0.000 0.490 10 L N 6.701 127.942 121.223 0.030 0.000 2.083 10 L HA 0.077 4.417 4.340 0.000 0.000 0.209 10 L C 2.395 179.242 176.870 -0.038 0.000 1.083 10 L CA 2.469 57.296 54.840 -0.021 0.000 0.752 10 L CB -1.182 40.873 42.059 -0.006 0.000 0.899 10 L HN 0.846 nan 8.230 nan 0.000 0.433 11 A N -0.760 122.051 122.820 -0.015 0.000 1.902 11 A HA -0.231 4.089 4.320 0.000 0.000 0.217 11 A C 2.172 179.744 177.584 -0.020 0.000 1.181 11 A CA 1.895 53.921 52.037 -0.019 0.000 0.623 11 A CB -0.595 18.399 19.000 -0.010 0.000 0.818 11 A HN 0.616 nan 8.150 nan 0.000 0.443 12 E N -0.221 119.985 120.200 0.009 0.000 2.072 12 E HA -0.113 4.237 4.350 0.000 0.000 0.191 12 E C 1.988 178.571 176.600 -0.028 0.000 0.985 12 E CA 1.022 57.435 56.400 0.021 0.000 0.801 12 E CB -0.287 29.506 29.700 0.155 0.000 0.750 12 E HN 0.619 nan 8.360 nan 0.000 0.452 13 L N 0.887 122.077 121.223 -0.055 0.000 2.046 13 L HA -0.247 4.094 4.340 0.000 0.000 0.208 13 L C 2.507 179.293 176.870 -0.141 0.000 1.077 13 L CA 1.351 56.082 54.840 -0.182 0.000 0.747 13 L CB -0.390 41.422 42.059 -0.411 0.000 0.896 13 L HN 0.149 nan 8.230 nan 0.000 0.432 14 Q N -0.407 119.331 119.800 -0.103 0.000 2.226 14 Q HA -0.227 4.114 4.340 0.000 0.000 0.204 14 Q C 1.892 177.855 176.000 -0.062 0.000 0.975 14 Q CA 1.093 56.852 55.803 -0.074 0.000 0.866 14 Q CB -0.050 28.655 28.738 -0.056 0.000 0.915 14 Q HN 0.576 nan 8.270 nan 0.000 0.440 15 Q N -0.885 118.877 119.800 -0.063 0.000 2.444 15 Q HA 0.071 4.411 4.340 0.000 0.000 0.206 15 Q C 0.709 176.665 176.000 -0.073 0.000 0.948 15 Q CA 0.441 56.208 55.803 -0.061 0.000 0.946 15 Q CB 0.606 29.309 28.738 -0.058 0.000 1.027 15 Q HN 0.516 nan 8.270 nan 0.000 0.513 16 G N 0.434 109.184 108.800 -0.083 0.000 2.141 16 G HA2 -0.245 3.715 3.960 0.000 0.000 0.242 16 G HA3 -0.245 3.715 3.960 0.000 0.000 0.242 16 G C -0.041 174.792 174.900 -0.112 0.000 0.982 16 G CA -0.277 44.776 45.100 -0.079 0.000 0.662 16 G HN 0.219 nan 8.290 nan 0.000 0.527 17 L N -0.435 120.683 121.223 -0.176 0.000 2.439 17 L HA 0.556 4.896 4.340 0.000 0.000 0.259 17 L C 1.451 178.163 176.870 -0.264 0.000 1.129 17 L CA -0.851 53.782 54.840 -0.345 0.000 0.803 17 L CB 0.470 42.169 42.059 -0.601 0.000 1.161 17 L HN 0.372 nan 8.230 nan 0.000 0.462 18 H N 0.167 119.260 119.070 0.039 0.000 2.820 18 H HA -0.167 4.389 4.556 0.000 0.000 0.295 18 H C 1.075 176.460 175.328 0.095 0.000 1.187 18 H CA 0.408 56.517 56.048 0.102 0.000 1.144 18 H CB -1.103 28.784 29.762 0.209 0.000 1.354 18 H HN 0.644 nan 8.280 nan 0.000 0.395 19 Q N 0.496 120.361 119.800 0.108 0.000 2.119 19 Q HA -0.074 4.266 4.340 0.000 0.000 0.201 19 Q C 1.654 177.721 176.000 0.112 0.000 0.972 19 Q CA 1.277 57.139 55.803 0.099 0.000 0.847 19 Q CB 0.133 28.897 28.738 0.043 0.000 0.903 19 Q HN 0.570 nan 8.270 nan 0.000 0.433 20 D N 0.637 121.097 120.400 0.100 0.000 2.123 20 D HA -0.110 4.530 4.640 0.000 0.000 0.200 20 D C 1.788 178.151 176.300 0.105 0.000 0.976 20 D CA 0.758 54.805 54.000 0.078 0.000 0.831 20 D CB 0.082 40.918 40.800 0.061 0.000 0.974 20 D HN 0.262 nan 8.370 nan 0.000 0.469 21 E N 0.251 120.559 120.200 0.179 0.000 2.085 21 E HA -0.166 4.184 4.350 0.000 0.000 0.194 21 E C 1.770 178.536 176.600 0.276 0.000 0.994 21 E CA 0.611 57.161 56.400 0.249 0.000 0.801 21 E CB -0.331 29.573 29.700 0.339 0.000 0.743 21 E HN 0.213 nan 8.360 nan 0.000 0.453 22 F N 1.215 121.137 119.950 -0.046 0.000 2.113 22 F HA -0.074 4.454 4.527 0.000 0.000 0.297 22 F C 2.145 177.783 175.800 -0.269 0.000 1.103 22 F CA 1.448 59.149 58.000 -0.498 0.000 1.248 22 F CB -0.091 38.489 39.000 -0.700 0.000 0.999 22 F HN -0.173 nan 8.300 nan 0.000 0.475 23 R N -0.119 120.287 120.500 -0.157 0.000 2.096 23 R HA -0.137 4.203 4.340 0.000 0.000 0.235 23 R C 2.400 178.607 176.300 -0.155 0.000 1.127 23 R CA 1.616 57.591 56.100 -0.208 0.000 0.968 23 R CB -0.200 30.050 30.300 -0.082 0.000 0.861 23 R HN 0.297 nan 8.270 nan 0.000 0.440 24 R N -0.399 120.065 120.500 -0.060 0.000 2.075 24 R HA -0.128 4.212 4.340 0.000 0.000 0.232 24 R C 2.586 178.871 176.300 -0.026 0.000 1.126 24 R CA 1.321 57.406 56.100 -0.024 0.000 0.963 24 R CB -0.731 29.582 30.300 0.022 0.000 0.858 24 R HN 0.310 nan 8.270 nan 0.000 0.435 25 C N 1.293 120.589 119.300 -0.005 0.000 2.398 25 C HA -0.107 4.353 4.460 0.000 0.000 0.276 25 C C 2.524 177.483 174.990 -0.052 0.000 1.222 25 C CA 0.896 59.936 59.018 0.036 0.000 1.746 25 C CB -1.020 26.826 27.740 0.177 0.000 2.039 25 C HN 0.445 nan 8.230 nan 0.000 0.470 26 L N 0.481 121.557 121.223 -0.245 0.000 2.012 26 L HA -0.155 4.185 4.340 0.000 0.000 0.210 26 L C 3.056 179.866 176.870 -0.100 0.000 1.073 26 L CA 2.193 56.904 54.840 -0.215 0.000 0.748 26 L CB -0.865 40.949 42.059 -0.408 0.000 0.891 26 L HN 0.432 nan 8.230 nan 0.000 0.431 27 R N -0.112 120.330 120.500 -0.097 0.000 2.090 27 R HA -0.141 4.199 4.340 0.000 0.000 0.228 27 R C 1.413 177.689 176.300 -0.040 0.000 1.110 27 R CA 1.741 57.805 56.100 -0.060 0.000 0.973 27 R CB 0.036 30.302 30.300 -0.056 0.000 0.869 27 R HN 0.333 nan 8.270 nan 0.000 0.440 28 D N -0.685 119.698 120.400 -0.027 0.000 2.338 28 D HA 0.040 4.681 4.640 0.000 0.000 0.208 28 D C 1.134 177.426 176.300 -0.012 0.000 0.997 28 D CA 0.822 54.812 54.000 -0.018 0.000 0.880 28 D CB 0.538 41.334 40.800 -0.005 0.000 0.980 28 D HN 0.233 nan 8.370 nan 0.000 0.509 29 K N -1.214 119.191 120.400 0.009 0.000 2.485 29 K HA 0.262 4.582 4.320 0.000 0.000 0.200 29 K C 1.057 177.681 176.600 0.039 0.000 1.344 29 K CA 0.626 56.928 56.287 0.026 0.000 0.948 29 K CB 1.563 34.108 32.500 0.075 0.000 1.454 29 K HN -0.011 nan 8.250 nan 0.000 0.502 30 G N 2.686 111.535 108.800 0.082 0.000 2.143 30 G HA2 -0.227 3.733 3.960 0.000 0.000 0.248 30 G HA3 -0.227 3.733 3.960 0.000 0.000 0.248 30 G C -0.098 174.900 174.900 0.163 0.000 0.991 30 G CA 0.848 46.011 45.100 0.105 0.000 0.689 30 G HN 0.294 nan 8.290 nan 0.000 0.522 31 L N -2.970 118.391 121.223 0.230 0.000 2.518 31 L HA 0.980 5.320 4.340 0.000 0.000 0.257 31 L C -0.612 176.450 176.870 0.320 0.000 0.980 31 L CA -1.601 53.341 54.840 0.170 0.000 0.837 31 L CB 1.927 44.105 42.059 0.199 0.000 1.410 31 L HN 0.709 nan 8.230 nan 0.000 0.410 32 F N -1.227 118.771 119.950 0.080 0.000 2.769 32 F HA 0.608 5.135 4.527 0.000 0.000 0.313 32 F C -1.831 173.963 175.800 -0.011 0.000 1.146 32 F CA -1.199 56.883 58.000 0.137 0.000 0.934 32 F CB 0.543 39.795 39.000 0.419 0.000 1.283 32 F HN 0.453 nan 8.300 nan 0.000 0.443 33 Y N 1.609 122.046 120.300 0.229 0.000 2.301 33 Y HA 0.637 5.188 4.550 0.001 0.000 0.325 33 Y C -0.335 175.731 175.900 0.275 0.000 1.203 33 Y CA -0.605 57.557 58.100 0.102 0.000 1.255 33 Y CB 1.514 39.984 38.460 0.018 0.000 1.232 33 Y HN 0.674 nan 8.280 nan 0.000 0.501 34 L N 3.486 124.903 121.223 0.324 0.000 2.372 34 L HA 0.508 4.848 4.340 0.000 0.000 0.274 34 L C -0.130 176.833 176.870 0.155 0.000 0.988 34 L CA -0.278 54.736 54.840 0.290 0.000 0.833 34 L CB 1.141 43.352 42.059 0.253 0.000 1.236 34 L HN 0.782 nan 8.230 nan 0.000 0.410 35 T N -0.516 114.108 114.554 0.117 0.000 2.923 35 T HA 0.468 4.819 4.350 0.000 0.000 0.281 35 T C -0.249 174.473 174.700 0.036 0.000 0.995 35 T CA -0.455 61.676 62.100 0.052 0.000 0.985 35 T CB 1.027 69.906 68.868 0.019 0.000 1.114 35 T HN 0.590 nan 8.240 nan 0.000 0.548 36 D N -0.635 119.773 120.400 0.013 0.000 2.708 36 D HA -0.151 4.490 4.640 0.000 0.000 0.236 36 D C 0.915 177.214 176.300 -0.001 0.000 1.146 36 D CA 0.983 54.985 54.000 0.003 0.000 0.662 36 D CB -1.846 38.957 40.800 0.005 0.000 1.059 36 D HN 0.904 nan 8.370 nan 0.000 0.428 37 C N -3.115 116.183 119.300 -0.004 0.000 3.385 37 C HA 0.701 5.162 4.460 0.000 0.000 0.288 37 C C 1.794 176.760 174.990 -0.040 0.000 1.429 37 C CA 0.483 59.489 59.018 -0.019 0.000 1.778 37 C CB 0.091 27.825 27.740 -0.010 0.000 2.503 37 C HN 0.794 nan 8.230 nan 0.000 0.646 38 G N 1.348 110.129 108.800 -0.031 0.000 2.157 38 G HA2 -0.189 3.772 3.960 0.000 0.000 0.248 38 G HA3 -0.189 3.772 3.960 0.000 0.000 0.248 38 G C -0.300 174.580 174.900 -0.034 0.000 0.979 38 G CA 0.351 45.428 45.100 -0.038 0.000 0.650 38 G HN 0.639 nan 8.290 nan 0.000 0.529 39 L N 2.419 123.628 121.223 -0.023 0.000 2.324 39 L HA 0.523 4.863 4.340 0.000 0.000 0.274 39 L C 0.466 177.350 176.870 0.024 0.000 1.012 39 L CA -0.406 54.432 54.840 -0.003 0.000 0.859 39 L CB 1.568 43.616 42.059 -0.019 0.000 1.224 39 L HN 0.277 nan 8.230 nan 0.000 0.429 40 T N -3.135 111.436 114.554 0.029 0.000 2.925 40 T HA 0.226 4.576 4.350 0.000 0.000 0.285 40 T C 0.586 175.310 174.700 0.039 0.000 1.021 40 T CA -0.809 61.306 62.100 0.025 0.000 1.042 40 T CB 2.445 71.315 68.868 0.003 0.000 1.037 40 T HN 0.281 nan 8.240 nan 0.000 0.481 41 D N 0.729 121.161 120.400 0.054 0.000 2.178 41 D HA -0.117 4.524 4.640 0.000 0.000 0.201 41 D C 2.288 178.587 176.300 -0.001 0.000 0.980 41 D CA 1.617 55.656 54.000 0.066 0.000 0.842 41 D CB -0.303 40.572 40.800 0.125 0.000 0.948 41 D HN 0.792 nan 8.370 nan 0.000 0.472 42 T N -0.607 113.938 114.554 -0.014 0.000 2.652 42 T HA -0.233 4.117 4.350 0.000 0.000 0.267 42 T C 1.843 176.487 174.700 -0.093 0.000 1.039 42 T CA 2.048 64.120 62.100 -0.047 0.000 1.153 42 T CB -0.231 68.612 68.868 -0.041 0.000 0.863 42 T HN 0.238 nan 8.240 nan 0.000 0.428 43 E N -0.232 119.918 120.200 -0.082 0.000 2.106 43 E HA -0.085 4.265 4.350 0.000 0.000 0.192 43 E C 2.262 178.685 176.600 -0.295 0.000 0.984 43 E CA 0.983 57.298 56.400 -0.141 0.000 0.806 43 E CB -0.388 29.281 29.700 -0.052 0.000 0.750 43 E HN 0.470 nan 8.360 nan 0.000 0.458 44 L N 2.149 123.241 121.223 -0.218 0.000 2.042 44 L HA -0.229 4.111 4.340 0.000 0.000 0.210 44 L C 2.372 179.026 176.870 -0.359 0.000 1.076 44 L CA 2.432 57.062 54.840 -0.350 0.000 0.749 44 L CB -0.731 41.290 42.059 -0.064 0.000 0.893 44 L HN 0.161 nan 8.230 nan 0.000 0.432 45 K N -1.254 119.019 120.400 -0.212 0.000 2.074 45 K HA -0.224 4.096 4.320 0.000 0.000 0.209 45 K C 2.235 178.692 176.600 -0.238 0.000 1.048 45 K CA 1.940 58.123 56.287 -0.174 0.000 0.926 45 K CB -0.529 31.904 32.500 -0.111 0.000 0.713 45 K HN 0.407 nan 8.250 nan 0.000 0.444 46 S N -0.200 115.328 115.700 -0.287 0.000 2.371 46 S HA -0.025 4.445 4.470 0.000 0.000 0.224 46 S C 2.040 176.387 174.600 -0.422 0.000 1.029 46 S CA 0.979 59.002 58.200 -0.296 0.000 0.978 46 S CB -0.307 62.735 63.200 -0.263 0.000 0.833 46 S HN 0.523 nan 8.310 nan 0.000 0.466 47 A N 1.579 123.985 122.820 -0.689 0.000 1.873 47 A HA -0.030 4.290 4.320 0.000 0.000 0.215 47 A C 2.129 179.343 177.584 -0.615 0.000 1.186 47 A CA 1.732 53.156 52.037 -1.022 0.000 0.616 47 A CB -0.729 17.047 19.000 -2.040 0.000 0.823 47 A HN 0.622 nan 8.150 nan 0.000 0.442 48 K N -0.391 119.667 120.400 -0.569 0.000 2.032 48 K HA -0.230 4.090 4.320 0.000 0.000 0.209 48 K C 1.367 177.799 176.600 -0.279 0.000 1.048 48 K CA 1.867 57.921 56.287 -0.387 0.000 0.927 48 K CB -0.273 32.159 32.500 -0.113 0.000 0.712 48 K HN 0.371 nan 8.250 nan 0.000 0.441 49 D N 0.816 121.081 120.400 -0.226 0.000 2.097 49 D HA -0.172 4.469 4.640 0.000 0.000 0.195 49 D C 1.840 178.041 176.300 -0.164 0.000 0.989 49 D CA 0.881 54.782 54.000 -0.166 0.000 0.827 49 D CB -0.163 40.559 40.800 -0.130 0.000 0.966 49 D HN 0.159 nan 8.370 nan 0.000 0.456 50 L N 0.279 121.393 121.223 -0.181 0.000 2.240 50 L HA -0.006 4.334 4.340 0.000 0.000 0.211 50 L C 2.103 178.881 176.870 -0.153 0.000 1.106 50 L CA 0.919 55.683 54.840 -0.128 0.000 0.793 50 L CB -0.199 41.783 42.059 -0.129 0.000 0.927 50 L HN -0.117 nan 8.230 nan 0.000 0.446 51 V N -0.774 118.958 119.914 -0.303 0.000 2.488 51 V HA -0.180 3.940 4.120 0.000 0.000 0.246 51 V C 2.351 178.040 176.094 -0.675 0.000 1.046 51 V CA 1.342 63.337 62.300 -0.508 0.000 1.053 51 V CB -0.033 31.312 31.823 -0.798 0.000 0.679 51 V HN 0.366 nan 8.190 nan 0.000 0.458 52 I N 0.618 120.886 120.570 -0.503 0.000 2.208 52 I HA -0.242 3.929 4.170 0.000 0.000 0.245 52 I C 2.317 178.281 176.117 -0.255 0.000 1.097 52 I CA 2.343 63.407 61.300 -0.392 0.000 1.363 52 I CB -0.611 37.169 38.000 -0.367 0.000 1.051 52 I HN 0.464 nan 8.210 nan 0.000 0.413 53 D N 0.949 121.236 120.400 -0.188 0.000 2.123 53 D HA -0.281 4.360 4.640 0.000 0.000 0.196 53 D C 2.081 178.330 176.300 -0.085 0.000 0.992 53 D CA 1.424 55.347 54.000 -0.128 0.000 0.833 53 D CB -0.171 40.645 40.800 0.027 0.000 0.954 53 D HN 0.263 nan 8.370 nan 0.000 0.455 54 F N -0.130 119.711 119.950 -0.183 0.000 2.102 54 F HA -0.102 4.426 4.527 0.001 0.000 0.298 54 F C 1.831 177.591 175.800 -0.068 0.000 1.105 54 F CA 1.241 59.152 58.000 -0.149 0.000 1.239 54 F CB -0.427 38.450 39.000 -0.205 0.000 0.991 54 F HN -0.082 nan 8.300 nan 0.000 0.474 55 F N 1.145 121.070 119.950 -0.041 0.000 2.134 55 F HA -0.145 4.383 4.527 0.000 0.000 0.299 55 F C 2.477 178.191 175.800 -0.143 0.000 1.097 55 F CA 1.435 59.394 58.000 -0.068 0.000 1.264 55 F CB -1.475 37.670 39.000 0.242 0.000 1.001 55 F HN 0.104 nan 8.300 nan 0.000 0.479 56 E N -1.081 119.103 120.200 -0.027 0.000 2.028 56 E HA -0.171 4.180 4.350 0.000 0.000 0.191 56 E C 1.277 177.782 176.600 -0.159 0.000 0.988 56 E CA 1.481 57.753 56.400 -0.213 0.000 0.799 56 E CB -0.101 29.125 29.700 -0.791 0.000 0.755 56 E HN 0.436 nan 8.360 nan 0.000 0.447 57 H N -1.624 117.422 119.070 -0.040 0.000 2.785 57 H HA 0.285 4.841 4.556 0.001 0.000 0.268 57 H C 0.308 175.553 175.328 -0.138 0.000 1.153 57 H CA 0.132 56.142 56.048 -0.064 0.000 1.111 57 H CB 0.316 30.064 29.762 -0.022 0.000 1.633 57 H HN -0.009 nan 8.280 nan 0.000 0.576 58 G N 1.535 110.196 108.800 -0.232 0.000 2.390 58 G HA2 0.310 4.271 3.960 0.000 0.000 0.270 58 G HA3 0.310 4.271 3.960 0.000 0.000 0.270 58 G C 0.416 175.138 174.900 -0.296 0.000 1.211 58 G CA -0.247 44.620 45.100 -0.389 0.000 0.842 58 G HN 0.262 nan 8.290 nan 0.000 0.519 59 S N 1.788 117.385 115.700 -0.172 0.000 2.606 59 S HA 0.114 4.584 4.470 0.000 0.000 0.257 59 S C 0.968 175.472 174.600 -0.160 0.000 1.327 59 S CA -0.467 57.660 58.200 -0.122 0.000 0.984 59 S CB 1.303 64.465 63.200 -0.063 0.000 0.941 59 S HN 0.635 nan 8.310 nan 0.000 0.576 60 E N 0.454 120.594 120.200 -0.099 0.000 2.347 60 E HA -0.035 4.315 4.350 0.000 0.000 0.196 60 E C 2.110 178.678 176.600 -0.054 0.000 1.008 60 E CA 0.897 57.246 56.400 -0.086 0.000 0.852 60 E CB -0.466 29.212 29.700 -0.036 0.000 0.783 60 E HN 0.757 nan 8.360 nan 0.000 0.505 61 A N 1.339 124.134 122.820 -0.041 0.000 1.968 61 A HA -0.163 4.158 4.320 0.000 0.000 0.217 61 A C 1.966 179.548 177.584 -0.004 0.000 1.169 61 A CA 1.033 53.062 52.037 -0.014 0.000 0.638 61 A CB -0.205 18.790 19.000 -0.009 0.000 0.812 61 A HN 0.146 nan 8.150 nan 0.000 0.446 62 E N -0.200 119.987 120.200 -0.021 0.000 2.072 62 E HA -0.164 4.186 4.350 0.000 0.000 0.190 62 E C 1.997 178.645 176.600 0.080 0.000 0.982 62 E CA 1.304 57.723 56.400 0.032 0.000 0.803 62 E CB -0.090 29.630 29.700 0.034 0.000 0.755 62 E HN 0.517 nan 8.360 nan 0.000 0.453 63 K N 0.292 120.645 120.400 -0.079 0.000 2.025 63 K HA -0.161 4.160 4.320 0.000 0.000 0.207 63 K C 2.349 179.012 176.600 0.104 0.000 1.049 63 K CA 1.631 57.869 56.287 -0.082 0.000 0.933 63 K CB -0.109 32.142 32.500 -0.415 0.000 0.714 63 K HN -0.014 nan 8.250 nan 0.000 0.438 64 R N 0.261 120.802 120.500 0.069 0.000 2.105 64 R HA 0.040 4.381 4.340 0.000 0.000 0.239 64 R C 2.292 178.636 176.300 0.074 0.000 1.135 64 R CA 1.222 57.372 56.100 0.084 0.000 0.967 64 R CB -1.762 28.568 30.300 0.049 0.000 0.861 64 R HN 0.316 nan 8.270 nan 0.000 0.442 65 A N 1.288 124.144 122.820 0.060 0.000 2.121 65 A HA 0.101 4.421 4.320 0.000 0.000 0.218 65 A C 2.113 179.719 177.584 0.037 0.000 1.154 65 A CA 1.288 53.349 52.037 0.040 0.000 0.679 65 A CB -0.271 18.746 19.000 0.029 0.000 0.795 65 A HN 0.924 nan 8.150 nan 0.000 0.458 66 V N -3.365 116.597 119.914 0.080 0.000 2.940 66 V HA 0.335 4.455 4.120 0.000 0.000 0.366 66 V C -0.071 176.100 176.094 0.129 0.000 1.353 66 V CA -0.195 62.137 62.300 0.054 0.000 1.232 66 V CB -0.459 31.353 31.823 -0.019 0.000 1.278 66 V HN 0.109 nan 8.190 nan 0.000 0.546 67 T N 1.610 116.239 114.554 0.125 0.000 2.771 67 T HA 0.477 4.828 4.350 0.000 0.000 0.281 67 T C 0.434 175.157 174.700 0.037 0.000 0.982 67 T CA 0.013 62.187 62.100 0.123 0.000 0.978 67 T CB 1.494 70.467 68.868 0.175 0.000 0.930 67 T HN 0.482 nan 8.240 nan 0.000 0.447 68 S N 4.567 120.266 115.700 -0.001 0.000 2.579 68 S HA 0.152 4.622 4.470 0.000 0.000 0.275 68 S C -0.866 173.725 174.600 -0.014 0.000 1.345 68 S CA -1.037 57.149 58.200 -0.024 0.000 1.031 68 S CB 0.610 63.781 63.200 -0.048 0.000 0.892 68 S HN 0.602 nan 8.310 nan 0.000 0.529 69 P HA 0.009 nan 4.420 nan 0.000 0.225 69 P C 0.061 177.350 177.300 -0.018 0.000 1.156 69 P CA 0.650 63.742 63.100 -0.012 0.000 0.787 69 P CB -0.232 31.461 31.700 -0.011 0.000 0.802 70 V N -1.909 117.990 119.914 -0.025 0.000 2.435 70 V HA 0.468 4.588 4.120 0.000 0.000 0.290 70 V C -2.430 173.640 176.094 -0.040 0.000 1.030 70 V CA -2.601 59.681 62.300 -0.030 0.000 0.881 70 V CB 1.231 33.036 31.823 -0.030 0.000 0.983 70 V HN -0.152 nan 8.190 nan 0.000 0.445 71 P HA 0.187 nan 4.420 nan 0.000 0.220 71 P C 0.786 178.047 177.300 -0.065 0.000 1.806 71 P CA -0.043 63.020 63.100 -0.060 0.000 0.976 71 P CB -0.099 31.564 31.700 -0.061 0.000 1.952 72 T N -4.240 110.276 114.554 -0.062 0.000 3.081 72 T HA 0.137 4.487 4.350 0.000 0.000 0.250 72 T C 1.097 175.757 174.700 -0.067 0.000 1.100 72 T CA -0.258 61.806 62.100 -0.059 0.000 1.038 72 T CB -0.530 68.309 68.868 -0.049 0.000 0.962 72 T HN 0.107 nan 8.240 nan 0.000 0.516 73 M N 0.507 120.057 119.600 -0.083 0.000 2.537 73 M HA -0.219 4.261 4.480 0.000 0.000 0.205 73 M C 1.198 177.452 176.300 -0.077 0.000 0.450 73 M CA 0.489 55.738 55.300 -0.084 0.000 0.553 73 M CB -0.593 31.968 32.600 -0.066 0.000 2.046 73 M HN 0.433 nan 8.290 nan 0.000 0.797 74 R N 0.040 120.484 120.500 -0.094 0.000 2.167 74 R HA 0.180 4.520 4.340 0.000 0.000 0.201 74 R C 0.097 176.304 176.300 -0.156 0.000 1.024 74 R CA 0.514 56.552 56.100 -0.102 0.000 1.053 74 R CB 0.680 30.929 30.300 -0.085 0.000 0.987 74 R HN 0.226 nan 8.270 nan 0.000 0.493 75 R N -0.432 119.959 120.500 -0.181 0.000 2.626 75 R HA 0.373 4.714 4.340 0.000 0.000 0.274 75 R C -0.401 175.729 176.300 -0.283 0.000 1.031 75 R CA 0.139 56.080 56.100 -0.266 0.000 0.898 75 R CB 1.705 31.872 30.300 -0.223 0.000 1.222 75 R HN 0.425 nan 8.270 nan 0.000 0.455 76 G N 1.866 110.385 108.800 -0.469 0.000 2.584 76 G HA2 -0.292 3.668 3.960 0.000 0.000 0.229 76 G HA3 -0.292 3.668 3.960 0.000 0.000 0.229 76 G C -1.008 173.856 174.900 -0.059 0.000 1.320 76 G CA -0.145 44.798 45.100 -0.262 0.000 0.891 76 G HN 0.454 nan 8.290 nan 0.000 0.573 77 F N 1.720 121.720 119.950 0.082 0.000 2.396 77 F HA 0.689 5.216 4.527 0.000 0.000 0.343 77 F C 0.525 176.377 175.800 0.088 0.000 1.104 77 F CA 0.250 58.386 58.000 0.227 0.000 1.161 77 F CB 1.780 41.002 39.000 0.370 0.000 1.146 77 F HN 0.558 nan 8.300 nan 0.000 0.522 78 T N 4.962 119.047 114.554 -0.782 0.000 2.881 78 T HA 0.617 4.968 4.350 0.000 0.000 0.291 78 T C 0.025 174.056 174.700 -1.114 0.000 0.990 78 T CA -0.587 61.050 62.100 -0.773 0.000 0.976 78 T CB 1.148 69.799 68.868 -0.360 0.000 0.970 78 T HN 0.911 nan 8.240 nan 0.000 0.438 99 M N 2.952 122.280 119.600 -0.453 0.000 2.472 99 M HA 0.581 5.062 4.480 0.000 0.000 0.331 99 M C -0.375 175.639 176.300 -0.477 0.000 1.170 99 M CA -0.445 54.511 55.300 -0.573 0.000 1.009 99 M CB 1.754 33.839 32.600 -0.859 0.000 1.672 99 M HN 0.649 nan 8.290 nan 0.000 0.453 100 C N 2.734 121.841 119.300 -0.321 0.000 2.634 100 C HA 0.698 5.159 4.460 0.000 0.000 0.313 100 C C -1.565 173.656 174.990 0.385 0.000 1.198 100 C CA -0.485 58.571 59.018 0.062 0.000 1.605 100 C CB 1.390 29.103 27.740 -0.046 0.000 2.196 100 C HN 0.827 nan 8.230 nan 0.000 0.486 101 Y N 2.922 123.507 120.300 0.475 0.000 2.373 101 Y HA 0.642 5.192 4.550 0.001 0.000 0.336 101 Y C -0.246 175.783 175.900 0.215 0.000 0.979 101 Y CA -0.046 58.257 58.100 0.339 0.000 1.080 101 Y CB 1.736 40.353 38.460 0.262 0.000 1.190 101 Y HN 0.730 nan 8.280 nan 0.000 0.446 102 S N 6.785 122.116 115.700 -0.614 0.000 2.536 102 S HA 0.786 5.256 4.470 0.000 0.000 0.298 102 S C -0.891 173.377 174.600 -0.553 0.000 1.083 102 S CA -0.793 57.188 58.200 -0.365 0.000 0.995 102 S CB 1.565 64.646 63.200 -0.199 0.000 1.058 102 S HN 0.745 nan 8.310 nan 0.000 0.488 103 M N 1.086 120.567 119.600 -0.198 0.000 2.622 103 M HA 0.652 5.133 4.480 0.000 0.000 0.276 103 M C 0.076 176.265 176.300 -0.185 0.000 1.265 103 M CA -0.545 54.632 55.300 -0.204 0.000 0.850 103 M CB 2.621 35.218 32.600 -0.006 0.000 1.720 103 M HN 0.859 nan 8.290 nan 0.000 0.465 104 G N -0.523 108.049 108.800 -0.381 0.000 3.085 104 G HA2 0.416 4.376 3.960 0.000 0.000 0.264 104 G HA3 0.416 4.376 3.960 0.000 0.000 0.264 104 G C 0.386 174.825 174.900 -0.770 0.000 1.206 104 G CA 0.220 45.068 45.100 -0.421 0.000 0.809 104 G HN 0.672 nan 8.290 nan 0.000 0.592 105 T N -2.309 112.066 114.554 -0.298 0.000 3.085 105 T HA 0.526 4.876 4.350 0.000 0.000 0.263 105 T C 0.782 175.435 174.700 -0.080 0.000 1.127 105 T CA 1.468 63.492 62.100 -0.127 0.000 1.103 105 T CB -0.063 68.879 68.868 0.123 0.000 0.921 105 T HN 1.596 nan 8.240 nan 0.000 0.510 106 A N 0.276 123.032 122.820 -0.107 0.000 2.557 106 A HA 0.564 4.884 4.320 0.000 0.000 0.292 106 A C -0.978 176.548 177.584 -0.098 0.000 1.139 106 A CA -0.282 51.721 52.037 -0.057 0.000 0.665 106 A CB 0.320 19.316 19.000 -0.007 0.000 1.285 106 A HN 0.088 nan 8.150 nan 0.000 0.433 107 D N 0.351 120.709 120.400 -0.070 0.000 2.723 107 D HA -0.122 4.518 4.640 0.000 0.000 0.236 107 D C -0.332 175.863 176.300 -0.174 0.000 1.138 107 D CA 1.085 55.029 54.000 -0.094 0.000 0.676 107 D CB -1.013 39.739 40.800 -0.079 0.000 1.069 107 D HN 0.516 nan 8.370 nan 0.000 0.430 108 N N 0.126 118.684 118.700 -0.237 0.000 2.495 108 N HA 0.528 5.268 4.740 0.000 0.000 0.280 108 N C 0.389 175.574 175.510 -0.541 0.000 1.168 108 N CA -0.236 52.521 53.050 -0.489 0.000 0.978 108 N CB 1.114 39.154 38.487 -0.744 0.000 1.191 108 N HN 0.146 nan 8.380 nan 0.000 0.497 109 L N 1.936 122.783 121.223 -0.627 0.000 2.342 109 L HA 0.485 4.825 4.340 0.000 0.000 0.276 109 L C -1.110 175.469 176.870 -0.485 0.000 0.997 109 L CA -0.573 54.021 54.840 -0.410 0.000 0.838 109 L CB 0.544 42.473 42.059 -0.217 0.000 1.224 109 L HN 0.279 nan 8.230 nan 0.000 0.416 110 F N 3.195 123.073 119.950 -0.119 0.000 2.482 110 F HA 0.472 5.000 4.527 0.000 0.000 0.331 110 F C -1.455 174.071 175.800 -0.457 0.000 1.115 110 F CA -2.022 55.797 58.000 -0.302 0.000 0.955 110 F CB 1.161 40.115 39.000 -0.077 0.000 1.136 110 F HN 0.282 nan 8.300 nan 0.000 0.452 111 P HA -0.008 nan 4.420 nan 0.000 0.221 111 P C -0.356 176.811 177.300 -0.222 0.000 1.150 111 P CA 0.963 63.729 63.100 -0.557 0.000 0.800 111 P CB 0.283 31.315 31.700 -1.113 0.000 0.787 112 S N -3.995 111.631 115.700 -0.124 0.000 2.661 112 S HA 0.535 5.006 4.470 0.000 0.000 0.268 112 S C 1.211 175.828 174.600 0.029 0.000 1.162 112 S CA -0.315 57.882 58.200 -0.005 0.000 0.817 112 S CB 0.777 63.990 63.200 0.020 0.000 1.141 112 S HN 0.040 nan 8.310 nan 0.000 0.477 113 G N 0.602 109.411 108.800 0.015 0.000 2.421 113 G HA2 -0.154 3.806 3.960 0.000 0.000 0.216 113 G HA3 -0.154 3.806 3.960 0.000 0.000 0.216 113 G C 0.765 175.661 174.900 -0.006 0.000 1.171 113 G CA 1.359 46.455 45.100 -0.007 0.000 0.775 113 G HN 0.714 nan 8.290 nan 0.000 0.543 114 D N -0.200 120.212 120.400 0.021 0.000 2.084 114 D HA -0.090 4.550 4.640 0.000 0.000 0.194 114 D C 2.028 178.352 176.300 0.040 0.000 0.990 114 D CA 0.394 54.403 54.000 0.014 0.000 0.826 114 D CB -0.422 40.387 40.800 0.015 0.000 0.971 114 D HN 0.186 nan 8.370 nan 0.000 0.453 115 F N 1.881 121.786 119.950 -0.075 0.000 2.087 115 F HA -0.242 4.285 4.527 0.000 0.000 0.299 115 F C 2.329 178.081 175.800 -0.080 0.000 1.100 115 F CA 2.048 60.011 58.000 -0.060 0.000 1.226 115 F CB -0.206 38.685 39.000 -0.181 0.000 0.983 115 F HN -0.010 nan 8.300 nan 0.000 0.479 116 E N -0.076 120.144 120.200 0.034 0.000 2.077 116 E HA -0.277 4.074 4.350 0.000 0.000 0.193 116 E C 2.550 178.963 176.600 -0.311 0.000 0.989 116 E CA 1.152 57.249 56.400 -0.506 0.000 0.800 116 E CB -0.314 28.945 29.700 -0.735 0.000 0.746 116 E HN 0.426 nan 8.360 nan 0.000 0.452 117 R N 0.553 120.961 120.500 -0.153 0.000 2.080 117 R HA -0.163 4.177 4.340 0.000 0.000 0.236 117 R C 2.401 178.656 176.300 -0.075 0.000 1.137 117 R CA 1.831 57.873 56.100 -0.098 0.000 0.943 117 R CB -0.349 29.910 30.300 -0.069 0.000 0.846 117 R HN 0.262 nan 8.270 nan 0.000 0.431 118 I N -0.797 119.719 120.570 -0.090 0.000 2.179 118 I HA -0.277 3.893 4.170 0.000 0.000 0.242 118 I C 1.911 177.922 176.117 -0.177 0.000 1.088 118 I CA 1.409 62.610 61.300 -0.166 0.000 1.357 118 I CB -0.356 37.504 38.000 -0.233 0.000 1.051 118 I HN 0.322 nan 8.210 nan 0.000 0.409 119 W N 1.112 122.310 121.300 -0.170 0.000 2.476 119 W HA -0.128 4.532 4.660 0.000 0.000 0.281 119 W C 2.942 179.592 176.519 0.219 0.000 1.230 119 W CA 1.755 59.126 57.345 0.043 0.000 1.287 119 W CB -0.717 28.767 29.460 0.040 0.000 1.108 119 W HN 0.190 nan 8.180 nan 0.000 0.567 120 T N -1.624 113.088 114.554 0.263 0.000 2.684 120 T HA -0.341 4.009 4.350 0.000 0.000 0.267 120 T C 1.672 176.511 174.700 0.232 0.000 1.036 120 T CA 1.640 63.886 62.100 0.243 0.000 1.148 120 T CB -0.799 68.115 68.868 0.078 0.000 0.863 120 T HN 0.280 nan 8.240 nan 0.000 0.436 121 Q N -0.372 119.499 119.800 0.118 0.000 2.050 121 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 121 Q C 2.217 178.278 176.000 0.101 0.000 0.980 121 Q CA 1.450 57.301 55.803 0.080 0.000 0.840 121 Q CB -0.403 28.340 28.738 0.008 0.000 0.898 121 Q HN 0.651 nan 8.270 nan 0.000 0.424 122 Y N 0.211 120.463 120.300 -0.081 0.000 2.145 122 Y HA -0.253 4.298 4.550 0.001 0.000 0.286 122 Y C 1.813 177.717 175.900 0.007 0.000 1.145 122 Y CA 1.709 59.715 58.100 -0.156 0.000 1.148 122 Y CB -0.731 37.450 38.460 -0.464 0.000 0.981 122 Y HN 0.299 nan 8.280 nan 0.000 0.507 123 F N 0.967 120.914 119.950 -0.004 0.000 2.102 123 F HA -0.215 4.312 4.527 0.000 0.000 0.298 123 F C 2.118 177.939 175.800 0.036 0.000 1.105 123 F CA 2.243 60.280 58.000 0.061 0.000 1.239 123 F CB -0.494 38.676 39.000 0.283 0.000 0.991 123 F HN 0.012 nan 8.300 nan 0.000 0.474 124 D N 0.145 120.673 120.400 0.214 0.000 2.123 124 D HA -0.157 4.483 4.640 0.000 0.000 0.196 124 D C 2.409 178.647 176.300 -0.103 0.000 0.992 124 D CA 1.259 55.323 54.000 0.107 0.000 0.833 124 D CB -0.297 40.593 40.800 0.150 0.000 0.954 124 D HN 0.347 nan 8.370 nan 0.000 0.455 125 R N 0.221 120.639 120.500 -0.136 0.000 2.092 125 R HA -0.046 4.294 4.340 0.000 0.000 0.231 125 R C 2.330 178.426 176.300 -0.341 0.000 1.119 125 R CA 0.772 56.758 56.100 -0.189 0.000 0.970 125 R CB -0.036 30.192 30.300 -0.121 0.000 0.864 125 R HN 0.291 nan 8.270 nan 0.000 0.440 126 Q N -0.403 119.068 119.800 -0.548 0.000 2.079 126 Q HA -0.192 4.148 4.340 0.000 0.000 0.200 126 Q C 1.871 177.184 176.000 -1.145 0.000 0.974 126 Q CA 1.198 56.492 55.803 -0.848 0.000 0.840 126 Q CB -0.258 27.869 28.738 -1.019 0.000 0.898 126 Q HN 0.368 nan 8.270 nan 0.000 0.430 127 Y N 1.962 121.527 120.300 -1.224 0.000 2.200 127 Y HA -0.158 4.392 4.550 0.000 0.000 0.290 127 Y C 2.285 177.913 175.900 -0.453 0.000 1.137 127 Y CA 1.343 58.909 58.100 -0.891 0.000 1.163 127 Y CB -0.542 37.622 38.460 -0.492 0.000 0.988 127 Y HN 0.033 nan 8.280 nan 0.000 0.518 128 T N 0.690 115.062 114.554 -0.304 0.000 2.708 128 T HA -0.176 4.175 4.350 0.000 0.000 0.266 128 T C 2.158 176.731 174.700 -0.213 0.000 1.037 128 T CA 1.657 63.602 62.100 -0.257 0.000 1.146 128 T CB -0.704 68.054 68.868 -0.184 0.000 0.865 128 T HN 0.414 nan 8.240 nan 0.000 0.435 129 A N 1.246 123.926 122.820 -0.233 0.000 1.902 129 A HA -0.086 4.234 4.320 0.000 0.000 0.217 129 A C 2.612 180.112 177.584 -0.140 0.000 1.181 129 A CA 1.965 53.899 52.037 -0.171 0.000 0.623 129 A CB -0.820 18.070 19.000 -0.183 0.000 0.818 129 A HN 0.450 nan 8.150 nan 0.000 0.443 130 S N -0.419 115.156 115.700 -0.208 0.000 2.368 130 S HA -0.138 4.333 4.470 0.000 0.000 0.224 130 S C 2.077 176.680 174.600 0.006 0.000 1.029 130 S CA 1.302 59.455 58.200 -0.077 0.000 0.988 130 S CB -0.312 62.856 63.200 -0.054 0.000 0.838 130 S HN 0.594 nan 8.310 nan 0.000 0.462 131 R N 1.201 121.677 120.500 -0.040 0.000 2.081 131 R HA -0.002 4.338 4.340 0.000 0.000 0.235 131 R C 2.609 178.900 176.300 -0.016 0.000 1.131 131 R CA 1.240 57.318 56.100 -0.036 0.000 0.960 131 R CB -0.530 29.675 30.300 -0.159 0.000 0.856 131 R HN 0.411 nan 8.270 nan 0.000 0.436 132 A N 0.589 123.383 122.820 -0.043 0.000 1.877 132 A HA -0.129 4.192 4.320 0.000 0.000 0.216 132 A C 2.284 179.881 177.584 0.020 0.000 1.186 132 A CA 1.456 53.478 52.037 -0.024 0.000 0.620 132 A CB -0.697 18.275 19.000 -0.046 0.000 0.822 132 A HN 0.204 nan 8.150 nan 0.000 0.443 133 V N -0.324 119.620 119.914 0.050 0.000 2.548 133 V HA -0.084 4.036 4.120 0.000 0.000 0.249 133 V C 2.786 178.988 176.094 0.181 0.000 1.055 133 V CA 1.955 64.335 62.300 0.133 0.000 1.065 133 V CB -0.605 31.342 31.823 0.206 0.000 0.681 133 V HN 0.595 nan 8.190 nan 0.000 0.462 134 A N -0.165 122.745 122.820 0.151 0.000 1.933 134 A HA -0.255 4.065 4.320 0.000 0.000 0.218 134 A C 2.359 180.036 177.584 0.155 0.000 1.175 134 A CA 2.004 54.145 52.037 0.173 0.000 0.628 134 A CB -0.647 18.453 19.000 0.166 0.000 0.814 134 A HN 0.554 nan 8.150 nan 0.000 0.444 135 R N -0.582 119.984 120.500 0.110 0.000 2.096 135 R HA -0.132 4.208 4.340 0.000 0.000 0.235 135 R C 1.761 178.111 176.300 0.084 0.000 1.127 135 R CA 1.494 57.645 56.100 0.086 0.000 0.968 135 R CB -0.089 30.239 30.300 0.047 0.000 0.861 135 R HN 0.449 nan 8.270 nan 0.000 0.440 136 E N -0.107 120.149 120.200 0.094 0.000 2.152 136 E HA -0.098 4.252 4.350 0.000 0.000 0.192 136 E C 2.044 178.798 176.600 0.258 0.000 0.983 136 E CA 0.769 57.233 56.400 0.106 0.000 0.818 136 E CB -0.108 29.577 29.700 -0.025 0.000 0.758 136 E HN 0.172 nan 8.360 nan 0.000 0.467 137 V N 1.575 121.652 119.914 0.273 0.000 2.295 137 V HA -0.242 3.878 4.120 0.000 0.000 0.246 137 V C 2.492 178.634 176.094 0.080 0.000 1.049 137 V CA 1.406 63.807 62.300 0.169 0.000 1.024 137 V CB -0.547 31.368 31.823 0.153 0.000 0.648 137 V HN 0.187 nan 8.190 nan 0.000 0.447 138 L N -0.596 120.676 121.223 0.081 0.000 2.056 138 L HA -0.167 4.174 4.340 0.000 0.000 0.207 138 L C 2.725 179.611 176.870 0.028 0.000 1.078 138 L CA 1.801 56.660 54.840 0.031 0.000 0.749 138 L CB -0.591 41.483 42.059 0.024 0.000 0.901 138 L HN 0.211 nan 8.230 nan 0.000 0.433 139 R N 0.193 120.721 120.500 0.048 0.000 2.075 139 R HA -0.137 4.203 4.340 0.000 0.000 0.232 139 R C 2.299 178.621 176.300 0.037 0.000 1.126 139 R CA 1.324 57.445 56.100 0.035 0.000 0.963 139 R CB -0.219 30.101 30.300 0.033 0.000 0.858 139 R HN 0.346 nan 8.270 nan 0.000 0.435 140 A N -0.210 122.652 122.820 0.069 0.000 2.067 140 A HA -0.106 4.214 4.320 0.000 0.000 0.219 140 A C 1.844 179.429 177.584 0.001 0.000 1.158 140 A CA 1.728 53.800 52.037 0.059 0.000 0.661 140 A CB -0.401 18.677 19.000 0.130 0.000 0.801 140 A HN 0.567 nan 8.150 nan 0.000 0.452 141 T N -4.843 109.703 114.554 -0.013 0.000 3.105 141 T HA 0.420 4.770 4.350 0.000 0.000 0.253 141 T C 1.195 175.885 174.700 -0.016 0.000 1.047 141 T CA 0.929 63.012 62.100 -0.027 0.000 0.944 141 T CB 0.019 68.863 68.868 -0.040 0.000 1.016 141 T HN 1.619 nan 8.240 nan 0.000 0.544 142 G N 1.353 110.149 108.800 -0.007 0.000 2.198 142 G HA2 -0.229 3.731 3.960 0.000 0.000 0.260 142 G HA3 -0.229 3.731 3.960 0.000 0.000 0.260 142 G C 0.002 174.895 174.900 -0.012 0.000 1.025 142 G CA 0.207 45.303 45.100 -0.007 0.000 0.769 142 G HN 0.679 nan 8.290 nan 0.000 0.507 143 T N 0.140 114.683 114.554 -0.018 0.000 2.749 143 T HA 0.511 4.861 4.350 0.000 0.000 0.287 143 T C -0.123 174.551 174.700 -0.043 0.000 0.970 143 T CA -0.181 61.898 62.100 -0.035 0.000 0.980 143 T CB 1.859 70.694 68.868 -0.055 0.000 0.924 143 T HN 0.359 nan 8.240 nan 0.000 0.456 144 E N 4.529 124.707 120.200 -0.037 0.000 2.101 144 E HA 0.405 4.755 4.350 0.000 0.000 0.260 144 E C -2.434 174.139 176.600 -0.045 0.000 0.897 144 E CA -2.133 54.248 56.400 -0.032 0.000 0.744 144 E CB 0.564 30.260 29.700 -0.007 0.000 1.140 144 E HN 0.263 nan 8.360 nan 0.000 0.419 145 P HA 0.032 nan 4.420 nan 0.000 0.267 145 P C -0.616 176.712 177.300 0.046 0.000 1.200 145 P CA -0.280 62.771 63.100 -0.082 0.000 0.772 145 P CB 0.504 32.011 31.700 -0.323 0.000 0.855 146 D N 1.312 121.770 120.400 0.096 0.000 2.531 146 D HA 0.156 4.796 4.640 0.000 0.000 0.239 146 D C 1.486 177.867 176.300 0.136 0.000 1.144 146 D CA 2.038 56.088 54.000 0.084 0.000 0.869 146 D CB -0.133 40.693 40.800 0.043 0.000 1.160 146 D HN 0.655 nan 8.370 nan 0.000 0.484 147 G N 1.946 110.805 108.800 0.099 0.000 2.195 147 G HA2 0.038 3.998 3.960 0.000 0.000 0.246 147 G HA3 0.038 3.998 3.960 0.000 0.000 0.246 147 G C 0.737 175.706 174.900 0.115 0.000 0.984 147 G CA 0.268 45.437 45.100 0.115 0.000 0.633 147 G HN 1.596 nan 8.290 nan 0.000 0.525 148 G N -2.496 106.364 108.800 0.101 0.000 2.663 148 G HA2 0.176 4.137 3.960 0.000 0.000 0.686 148 G HA3 0.176 4.137 3.960 0.000 0.000 0.686 148 G C 0.657 175.628 174.900 0.119 0.000 1.246 148 G CA 0.056 45.208 45.100 0.087 0.000 0.795 148 G HN 1.251 nan 8.290 nan 0.000 0.627 149 V N 0.831 120.801 119.914 0.094 0.000 2.307 149 V HA -0.104 4.016 4.120 0.000 0.000 0.245 149 V C 2.668 178.863 176.094 0.170 0.000 1.045 149 V CA 2.709 65.085 62.300 0.127 0.000 1.024 149 V CB -0.443 31.428 31.823 0.080 0.000 0.651 149 V HN 0.759 nan 8.190 nan 0.000 0.449 150 E N 0.325 120.592 120.200 0.111 0.000 2.152 150 E HA -0.094 4.256 4.350 0.000 0.000 0.192 150 E C 2.312 178.976 176.600 0.107 0.000 0.983 150 E CA 1.316 57.769 56.400 0.089 0.000 0.818 150 E CB -0.451 29.281 29.700 0.052 0.000 0.758 150 E HN 0.562 nan 8.360 nan 0.000 0.467 151 A N 0.803 123.702 122.820 0.131 0.000 1.969 151 A HA -0.153 4.168 4.320 0.000 0.000 0.218 151 A C 1.996 179.686 177.584 0.176 0.000 1.169 151 A CA 0.909 53.030 52.037 0.140 0.000 0.635 151 A CB -0.683 18.404 19.000 0.146 0.000 0.810 151 A HN 0.258 nan 8.150 nan 0.000 0.445 152 F N 0.473 120.457 119.950 0.058 0.000 2.146 152 F HA -0.058 4.469 4.527 -0.000 0.000 0.298 152 F C 1.730 177.528 175.800 -0.003 0.000 1.096 152 F CA 1.578 59.588 58.000 0.017 0.000 1.275 152 F CB -0.138 38.854 39.000 -0.014 0.000 1.008 152 F HN 0.123 nan 8.300 nan 0.000 0.480 153 L N -0.344 120.874 121.223 -0.008 0.000 2.418 153 L HA -0.022 4.319 4.340 0.000 0.000 0.218 153 L C 0.258 177.114 176.870 -0.023 0.000 1.125 153 L CA 0.456 55.247 54.840 -0.082 0.000 0.835 153 L CB -0.606 41.471 42.059 0.030 0.000 0.953 153 L HN 0.021 nan 8.230 nan 0.000 0.454 154 D N 0.710 121.122 120.400 0.018 0.000 2.470 154 D HA 0.152 4.792 4.640 0.000 0.000 0.226 154 D C 0.181 176.540 176.300 0.098 0.000 1.196 154 D CA -0.293 53.757 54.000 0.083 0.000 0.979 154 D CB 0.133 40.976 40.800 0.072 0.000 1.059 154 D HN 0.275 nan 8.370 nan 0.000 0.515 155 C N 1.414 120.806 119.300 0.153 0.000 4.197 155 C HA 0.654 5.114 4.460 0.000 0.000 0.295 155 C C -0.116 174.888 174.990 0.024 0.000 4.338 155 C CA -0.639 58.396 59.018 0.029 0.000 1.690 155 C CB 1.087 28.746 27.740 -0.134 0.000 5.072 155 C HN 0.331 nan 8.230 nan 0.000 0.532 156 E N 1.948 122.095 120.200 -0.089 0.000 3.651 156 E HA 0.380 4.730 4.350 0.000 0.000 0.220 156 E C -2.616 173.790 176.600 -0.322 0.000 1.222 156 E CA -1.218 55.076 56.400 -0.177 0.000 1.114 156 E CB 0.829 30.434 29.700 -0.158 0.000 1.278 156 E HN 0.569 nan 8.360 nan 0.000 0.412 157 P HA 0.231 nan 4.420 nan 0.000 0.274 157 P C -0.371 176.681 177.300 -0.413 0.000 1.246 157 P CA -0.684 62.131 63.100 -0.475 0.000 0.795 157 P CB 1.367 32.644 31.700 -0.705 0.000 1.006 158 L N 1.916 122.847 121.223 -0.485 0.000 2.438 158 L HA 0.512 4.852 4.340 0.000 0.000 0.270 158 L C -1.589 175.106 176.870 -0.292 0.000 0.972 158 L CA -0.924 53.776 54.840 -0.234 0.000 0.831 158 L CB 1.649 43.665 42.059 -0.071 0.000 1.273 158 L HN 0.155 nan 8.230 nan 0.000 0.405 159 L N 5.271 126.469 121.223 -0.043 0.000 2.296 159 L HA 0.668 5.009 4.340 0.000 0.000 0.286 159 L C -0.881 176.116 176.870 0.212 0.000 1.023 159 L CA -0.037 54.882 54.840 0.131 0.000 0.812 159 L CB 1.094 43.462 42.059 0.516 0.000 1.223 159 L HN 0.650 nan 8.230 nan 0.000 0.421 160 R N 5.050 125.682 120.500 0.220 0.000 2.451 160 R HA 0.358 4.699 4.340 0.000 0.000 0.307 160 R C -1.679 174.849 176.300 0.380 0.000 0.965 160 R CA -0.588 55.666 56.100 0.257 0.000 0.865 160 R CB 1.784 32.200 30.300 0.194 0.000 1.174 160 R HN 0.581 nan 8.270 nan 0.000 0.455 161 F N 3.550 123.729 119.950 0.382 0.000 2.404 161 F HA 0.434 4.961 4.527 0.000 0.000 0.354 161 F C -0.160 175.888 175.800 0.413 0.000 1.122 161 F CA -0.468 57.819 58.000 0.478 0.000 1.080 161 F CB 0.809 40.224 39.000 0.691 0.000 1.131 161 F HN 0.220 nan 8.300 nan 0.000 0.471 162 R N 4.923 125.301 120.500 -0.203 0.000 2.562 162 R HA 0.288 4.628 4.340 0.000 0.000 0.298 162 R C -1.925 174.282 176.300 -0.155 0.000 0.961 162 R CA -1.058 54.962 56.100 -0.133 0.000 0.881 162 R CB 2.101 32.317 30.300 -0.140 0.000 1.159 162 R HN 0.562 nan 8.270 nan 0.000 0.450 163 Y N 3.608 123.810 120.300 -0.163 0.000 2.334 163 Y HA 0.388 4.939 4.550 0.000 0.000 0.336 163 Y C -1.232 174.523 175.900 -0.241 0.000 0.960 163 Y CA -1.615 56.503 58.100 0.030 0.000 1.164 163 Y CB 0.445 39.136 38.460 0.385 0.000 1.155 163 Y HN 0.461 nan 8.280 nan 0.000 0.478 181 A N 2.553 125.387 122.820 0.023 0.000 2.310 181 A HA 0.954 5.275 4.320 0.000 0.000 0.299 181 A C -2.623 175.013 177.584 0.087 0.000 1.147 181 A CA -1.510 50.529 52.037 0.004 0.000 0.818 181 A CB -0.061 18.942 19.000 0.006 0.000 1.096 181 A HN 0.855 nan 8.150 nan 0.000 0.495 182 P HA 0.316 nan 4.420 nan 0.000 0.275 182 P C -0.784 176.578 177.300 0.103 0.000 1.227 182 P CA 0.428 63.591 63.100 0.104 0.000 0.781 182 P CB 0.633 32.443 31.700 0.183 0.000 0.906 183 H N 0.559 119.591 119.070 -0.063 0.000 2.977 183 H HA 0.498 5.054 4.556 0.000 0.000 0.350 183 H C -1.219 174.008 175.328 -0.169 0.000 1.238 183 H CA -0.881 55.098 56.048 -0.114 0.000 1.124 183 H CB 0.858 30.520 29.762 -0.167 0.000 1.866 183 H HN 0.431 nan 8.280 nan 0.000 0.550 184 Y N -0.627 119.654 120.300 -0.032 0.000 2.549 184 Y HA 0.542 5.092 4.550 0.000 0.000 0.339 184 Y C -0.872 175.197 175.900 0.281 0.000 1.053 184 Y CA -1.344 56.765 58.100 0.014 0.000 1.105 184 Y CB 0.749 39.239 38.460 0.050 0.000 1.258 184 Y HN 0.387 nan 8.280 nan 0.000 0.478 185 D N 1.340 122.025 120.400 0.476 0.000 2.264 185 D HA 0.316 4.956 4.640 0.000 0.000 0.249 185 D C 0.306 176.810 176.300 0.341 0.000 1.070 185 D CA -0.302 53.949 54.000 0.418 0.000 0.912 185 D CB 1.674 42.811 40.800 0.562 0.000 1.193 185 D HN 0.729 nan 8.370 nan 0.000 0.427 186 L N 0.802 122.163 121.223 0.230 0.000 2.653 186 L HA 0.088 4.428 4.340 0.000 0.000 0.231 186 L C 0.981 178.039 176.870 0.314 0.000 1.153 186 L CA -0.104 54.914 54.840 0.297 0.000 0.933 186 L CB -0.251 41.921 42.059 0.188 0.000 1.175 186 L HN 0.264 nan 8.230 nan 0.000 0.473 187 S N -0.751 115.117 115.700 0.280 0.000 2.634 187 S HA 0.124 4.594 4.470 0.000 0.000 0.261 187 S C 0.924 175.660 174.600 0.227 0.000 1.271 187 S CA -0.524 57.817 58.200 0.236 0.000 0.985 187 S CB 1.301 64.695 63.200 0.323 0.000 0.968 187 S HN 0.170 nan 8.310 nan 0.000 0.568 188 M N 1.330 121.017 119.600 0.146 0.000 2.062 188 M HA 0.134 4.614 4.480 0.000 0.000 0.259 188 M C 0.326 176.741 176.300 0.192 0.000 1.076 188 M CA 1.946 57.342 55.300 0.160 0.000 1.122 188 M CB -0.658 31.993 32.600 0.084 0.000 1.312 188 M HN 0.840 nan 8.290 nan 0.000 0.412 189 V N -3.302 116.721 119.914 0.181 0.000 3.078 189 V HA 0.743 4.863 4.120 0.000 0.000 0.311 189 V C -0.785 175.422 176.094 0.189 0.000 1.138 189 V CA -0.687 61.720 62.300 0.177 0.000 1.007 189 V CB 1.572 33.480 31.823 0.142 0.000 1.045 189 V HN 0.232 nan 8.190 nan 0.000 0.432 190 T N 3.850 118.493 114.554 0.148 0.000 2.812 190 T HA 0.737 5.087 4.350 0.000 0.000 0.282 190 T C -0.910 173.746 174.700 -0.073 0.000 0.990 190 T CA -0.207 61.939 62.100 0.077 0.000 0.960 190 T CB 1.218 70.160 68.868 0.124 0.000 0.948 190 T HN 0.589 nan 8.240 nan 0.000 0.438 191 L N 3.885 125.071 121.223 -0.061 0.000 2.307 191 L HA 0.625 4.965 4.340 0.000 0.000 0.284 191 L C -0.507 176.270 176.870 -0.156 0.000 1.023 191 L CA -0.280 54.477 54.840 -0.138 0.000 0.810 191 L CB 1.191 43.186 42.059 -0.108 0.000 1.231 191 L HN 0.611 nan 8.230 nan 0.000 0.423 192 I N 3.021 123.455 120.570 -0.226 0.000 2.439 192 I HA 0.384 4.555 4.170 0.000 0.000 0.285 192 I C -0.391 175.678 176.117 -0.080 0.000 1.021 192 I CA -0.441 60.750 61.300 -0.181 0.000 1.091 192 I CB 1.500 39.302 38.000 -0.330 0.000 1.242 192 I HN 0.529 nan 8.210 nan 0.000 0.439 193 Q N 5.782 125.601 119.800 0.031 0.000 2.266 193 Q HA 0.631 4.972 4.340 0.000 0.000 0.261 193 Q C -1.138 174.939 176.000 0.129 0.000 0.985 193 Q CA -0.849 55.023 55.803 0.114 0.000 0.873 193 Q CB 2.693 31.542 28.738 0.184 0.000 1.306 193 Q HN 0.545 nan 8.270 nan 0.000 0.447 194 Q N 0.160 120.059 119.800 0.165 0.000 2.456 194 Q HA 0.528 4.868 4.340 0.000 0.000 0.283 194 Q C -1.104 174.942 176.000 0.077 0.000 1.084 194 Q CA -0.841 55.038 55.803 0.127 0.000 0.801 194 Q CB 2.358 31.170 28.738 0.123 0.000 1.434 194 Q HN 0.693 nan 8.270 nan 0.000 0.419 195 T N -1.937 112.624 114.554 0.012 0.000 2.918 195 T HA 0.702 5.052 4.350 0.000 0.000 0.286 195 T C -2.611 172.017 174.700 -0.119 0.000 1.026 195 T CA -2.174 59.831 62.100 -0.159 0.000 1.031 195 T CB 1.323 70.145 68.868 -0.076 0.000 1.046 195 T HN 0.227 nan 8.240 nan 0.000 0.479 196 P HA 0.393 nan 4.420 nan 0.000 0.276 196 P C -0.214 177.094 177.300 0.012 0.000 1.244 196 P CA -0.733 62.330 63.100 -0.061 0.000 0.801 196 P CB 0.291 31.958 31.700 -0.054 0.000 1.006 197 C N 0.955 120.294 119.300 0.066 0.000 2.700 197 C HA 0.477 4.937 4.460 0.000 0.000 0.397 197 C C 1.547 176.592 174.990 0.091 0.000 1.301 197 C CA -0.177 58.905 59.018 0.107 0.000 2.219 197 C CB -0.313 27.532 27.740 0.174 0.000 2.699 197 C HN 0.682 nan 8.230 nan 0.000 0.669 201 F N 1.951 121.925 119.950 0.040 0.000 2.607 201 F HA 0.450 4.978 4.527 0.000 0.000 0.374 201 F C 0.123 175.950 175.800 0.044 0.000 1.104 201 F CA 0.057 58.079 58.000 0.037 0.000 1.296 201 F CB 1.185 40.200 39.000 0.025 0.000 1.085 201 F HN -0.032 nan 8.300 nan 0.000 0.584 202 V N 7.432 126.856 119.914 -0.818 0.000 2.304 202 V HA 0.142 4.262 4.120 0.000 0.000 0.278 202 V C 0.582 176.089 176.094 -0.978 0.000 1.018 202 V CA -0.023 61.891 62.300 -0.643 0.000 0.814 202 V CB 0.583 32.253 31.823 -0.254 0.000 1.021 202 V HN 1.007 nan 8.190 nan 0.000 0.440 203 S N 4.444 119.669 115.700 -0.793 0.000 2.357 203 S HA 0.047 4.517 4.470 0.000 0.000 0.221 203 S C 0.859 175.365 174.600 -0.156 0.000 1.031 203 S CA 0.750 58.673 58.200 -0.462 0.000 0.982 203 S CB -0.056 63.011 63.200 -0.222 0.000 0.853 203 S HN 0.501 nan 8.310 nan 0.000 0.458 204 L N 2.703 123.868 121.223 -0.097 0.000 2.331 204 L HA 0.420 4.760 4.340 0.000 0.000 0.278 204 L C -0.491 176.388 176.870 0.015 0.000 1.106 204 L CA 0.500 55.350 54.840 0.017 0.000 0.824 204 L CB 0.911 42.996 42.059 0.043 0.000 1.142 204 L HN 0.315 nan 8.230 nan 0.000 0.443 205 Q N 3.681 123.484 119.800 0.005 0.000 2.397 205 Q HA 0.836 5.177 4.340 0.000 0.000 0.275 205 Q C -1.392 174.639 176.000 0.052 0.000 1.090 205 Q CA -0.968 54.826 55.803 -0.014 0.000 0.809 205 Q CB 2.288 30.945 28.738 -0.133 0.000 1.362 205 Q HN 0.806 nan 8.270 nan 0.000 0.431 206 A N 1.312 124.168 122.820 0.060 0.000 2.454 206 A HA 0.456 4.777 4.320 0.000 0.000 0.302 206 A C -0.992 176.345 177.584 -0.411 0.000 1.079 206 A CA -0.641 51.340 52.037 -0.092 0.000 0.731 206 A CB 1.740 20.669 19.000 -0.117 0.000 1.299 206 A HN 0.647 nan 8.150 nan 0.000 0.413 207 E N 1.081 120.821 120.200 -0.765 0.000 2.324 207 E HA 0.417 4.767 4.350 0.000 0.000 0.271 207 E C -1.352 175.019 176.600 -0.382 0.000 1.028 207 E CA 0.244 56.125 56.400 -0.865 0.000 0.890 207 E CB 0.693 29.881 29.700 -0.853 0.000 1.004 207 E HN 0.376 nan 8.360 nan 0.000 0.431 208 V N 3.008 122.761 119.914 -0.268 0.000 2.612 208 V HA 0.334 4.454 4.120 0.000 0.000 0.301 208 V C 0.744 176.778 176.094 -0.099 0.000 1.059 208 V CA -0.340 61.880 62.300 -0.134 0.000 0.886 208 V CB 1.558 33.341 31.823 -0.067 0.000 1.007 208 V HN 0.872 nan 8.190 nan 0.000 0.426 209 G N 3.023 111.777 108.800 -0.076 0.000 2.361 209 G HA2 0.061 4.021 3.960 0.000 0.000 0.294 209 G HA3 0.061 4.021 3.960 0.000 0.000 0.294 209 G C 1.171 176.035 174.900 -0.060 0.000 1.004 209 G CA 0.989 46.057 45.100 -0.054 0.000 0.870 209 G HN 2.556 nan 8.290 nan 0.000 0.510 210 G N -2.845 105.898 108.800 -0.095 0.000 2.132 210 G HA2 0.331 4.291 3.960 0.000 0.000 0.228 210 G HA3 0.331 4.291 3.960 0.000 0.000 0.228 210 G C 0.364 175.229 174.900 -0.058 0.000 1.000 210 G CA 0.996 46.048 45.100 -0.080 0.000 0.693 210 G HN 2.398 nan 8.290 nan 0.000 0.515 211 A N -0.812 121.952 122.820 -0.092 0.000 2.515 211 A HA 0.816 5.136 4.320 0.000 0.000 0.298 211 A C -0.597 176.920 177.584 -0.111 0.000 1.059 211 A CA -0.793 51.230 52.037 -0.024 0.000 0.698 211 A CB 1.085 20.101 19.000 0.025 0.000 1.289 211 A HN 0.699 nan 8.150 nan 0.000 0.404 212 F N 1.355 121.315 119.950 0.016 0.000 2.456 212 F HA 0.473 5.000 4.527 0.000 0.000 0.358 212 F C 0.915 176.710 175.800 -0.007 0.000 1.095 212 F CA 0.989 58.980 58.000 -0.015 0.000 1.216 212 F CB 1.657 40.658 39.000 0.002 0.000 1.125 212 F HN 0.453 nan 8.300 nan 0.000 0.549 213 T N 3.176 117.785 114.554 0.091 0.000 2.861 213 T HA 0.211 4.561 4.350 0.000 0.000 0.287 213 T C -0.921 173.820 174.700 0.068 0.000 1.003 213 T CA -0.933 61.206 62.100 0.064 0.000 0.977 213 T CB 1.127 70.013 68.868 0.029 0.000 0.996 213 T HN 0.255 nan 8.240 nan 0.000 0.448 214 D N 2.089 122.526 120.400 0.062 0.000 2.472 214 D HA 0.169 4.809 4.640 0.000 0.000 0.237 214 D C -0.209 176.133 176.300 0.070 0.000 1.141 214 D CA 0.323 54.349 54.000 0.044 0.000 0.875 214 D CB 0.550 41.367 40.800 0.028 0.000 1.192 214 D HN 0.341 nan 8.370 nan 0.000 0.450 215 L N 4.485 125.746 121.223 0.064 0.000 2.457 215 L HA 0.284 4.624 4.340 0.000 0.000 0.252 215 L C -2.208 174.735 176.870 0.120 0.000 1.132 215 L CA -1.615 53.293 54.840 0.113 0.000 0.938 215 L CB 1.432 43.522 42.059 0.052 0.000 1.246 215 L HN 0.130 nan 8.230 nan 0.000 0.476 216 P HA 0.017 nan 4.420 nan 0.000 0.276 216 P C -0.695 176.707 177.300 0.170 0.000 1.261 216 P CA -0.360 62.803 63.100 0.106 0.000 0.800 216 P CB 0.598 32.330 31.700 0.053 0.000 1.066 217 Y N 1.269 121.594 120.300 0.042 0.000 2.683 217 Y HA 0.129 4.680 4.550 0.000 0.000 0.340 217 Y C 0.083 175.979 175.900 -0.007 0.000 1.245 217 Y CA 0.304 58.432 58.100 0.047 0.000 1.485 217 Y CB 0.495 38.974 38.460 0.031 0.000 1.328 217 Y HN 0.177 nan 8.280 nan 0.000 0.603 218 R N 7.198 127.295 120.500 -0.670 0.000 2.513 218 R HA 0.220 4.560 4.340 0.000 0.000 0.301 218 R C -2.068 173.747 176.300 -0.808 0.000 0.968 218 R CA -1.999 53.637 56.100 -0.773 0.000 0.872 218 R CB 1.740 31.726 30.300 -0.524 0.000 1.177 218 R HN 0.517 nan 8.270 nan 0.000 0.444 219 P HA -0.172 nan 4.420 nan 0.000 0.215 219 P C 0.429 177.706 177.300 -0.038 0.000 1.153 219 P CA 1.557 64.506 63.100 -0.252 0.000 0.853 219 P CB 0.330 31.961 31.700 -0.115 0.000 0.788 220 D N -1.710 118.632 120.400 -0.096 0.000 2.433 220 D HA 0.318 4.958 4.640 0.000 0.000 0.211 220 D C 0.370 176.650 176.300 -0.035 0.000 1.114 220 D CA -0.189 53.778 54.000 -0.056 0.000 0.837 220 D CB 0.486 41.236 40.800 -0.083 0.000 0.984 220 D HN 0.078 nan 8.370 nan 0.000 0.505 221 A N 0.088 122.890 122.820 -0.030 0.000 2.539 221 A HA 0.586 4.906 4.320 0.000 0.000 0.296 221 A C -1.397 176.245 177.584 0.097 0.000 1.073 221 A CA -0.782 51.278 52.037 0.038 0.000 0.700 221 A CB 2.395 21.418 19.000 0.039 0.000 1.296 221 A HN 0.048 nan 8.150 nan 0.000 0.405 222 V N 2.027 121.998 119.914 0.096 0.000 2.630 222 V HA 0.661 4.782 4.120 0.000 0.000 0.305 222 V C -0.803 175.276 176.094 -0.025 0.000 1.046 222 V CA -0.746 61.577 62.300 0.038 0.000 0.934 222 V CB 1.427 33.235 31.823 -0.024 0.000 1.003 222 V HN 0.996 nan 8.190 nan 0.000 0.451 223 L N 7.117 128.222 121.223 -0.196 0.000 2.290 223 L HA 0.566 4.906 4.340 0.000 0.000 0.284 223 L C -0.497 176.027 176.870 -0.575 0.000 1.078 223 L CA 0.435 54.947 54.840 -0.547 0.000 0.815 223 L CB 1.354 42.994 42.059 -0.698 0.000 1.162 223 L HN 0.486 nan 8.230 nan 0.000 0.435 224 V N 6.022 125.527 119.914 -0.682 0.000 2.417 224 V HA 0.435 4.555 4.120 0.000 0.000 0.291 224 V C -0.517 175.253 176.094 -0.540 0.000 1.024 224 V CA -0.476 61.426 62.300 -0.663 0.000 0.861 224 V CB 1.144 32.411 31.823 -0.927 0.000 0.985 224 V HN 0.459 nan 8.190 nan 0.000 0.436 225 F N 2.456 122.214 119.950 -0.319 0.000 2.436 225 F HA 0.487 5.014 4.527 0.000 0.000 0.340 225 F C 0.630 176.385 175.800 -0.074 0.000 1.113 225 F CA -1.382 56.490 58.000 -0.214 0.000 1.022 225 F CB 1.071 39.943 39.000 -0.214 0.000 1.128 225 F HN 0.375 nan 8.300 nan 0.000 0.466 226 C N 2.478 121.889 119.300 0.186 0.000 2.601 226 C HA 0.629 5.090 4.460 0.000 0.000 0.409 226 C C 1.071 176.198 174.990 0.228 0.000 1.293 226 C CA -0.463 58.668 59.018 0.188 0.000 2.101 226 C CB -0.066 27.771 27.740 0.161 0.000 2.639 226 C HN 0.978 nan 8.230 nan 0.000 0.592 227 G N 0.927 109.881 108.800 0.258 0.000 2.601 227 G HA2 0.525 4.486 3.960 0.000 0.000 0.317 227 G HA3 0.525 4.486 3.960 0.000 0.000 0.317 227 G C 0.757 175.858 174.900 0.336 0.000 1.246 227 G CA 0.153 45.447 45.100 0.322 0.000 1.012 227 G HN 0.957 nan 8.290 nan 0.000 0.494 228 A N -0.382 122.710 122.820 0.455 0.000 2.019 228 A HA -0.012 4.309 4.320 0.000 0.000 0.219 228 A C 2.165 180.033 177.584 0.472 0.000 1.164 228 A CA 1.027 53.394 52.037 0.551 0.000 0.644 228 A CB -0.324 19.180 19.000 0.839 0.000 0.805 228 A HN 0.471 nan 8.150 nan 0.000 0.449 229 I N -0.302 120.498 120.570 0.384 0.000 2.394 229 I HA -0.195 3.975 4.170 0.000 0.000 0.251 229 I C 2.844 179.085 176.117 0.206 0.000 1.136 229 I CA 1.240 62.703 61.300 0.273 0.000 1.425 229 I CB -1.414 36.729 38.000 0.239 0.000 1.079 229 I HN 0.379 nan 8.210 nan 0.000 0.425 230 A N 0.780 123.729 122.820 0.214 0.000 1.902 230 A HA -0.193 4.128 4.320 0.000 0.000 0.217 230 A C 2.415 180.078 177.584 0.133 0.000 1.181 230 A CA 2.361 54.495 52.037 0.161 0.000 0.623 230 A CB -1.021 18.074 19.000 0.158 0.000 0.818 230 A HN 0.388 nan 8.150 nan 0.000 0.443 231 T N 0.150 114.814 114.554 0.182 0.000 2.684 231 T HA -0.175 4.176 4.350 0.000 0.000 0.267 231 T C 1.841 176.657 174.700 0.193 0.000 1.036 231 T CA 1.646 63.860 62.100 0.189 0.000 1.148 231 T CB -0.409 68.608 68.868 0.249 0.000 0.863 231 T HN 0.308 nan 8.240 nan 0.000 0.436 232 L N 0.969 122.282 121.223 0.151 0.000 2.005 232 L HA 0.058 4.398 4.340 0.000 0.000 0.207 232 L C 2.561 179.405 176.870 -0.043 0.000 1.072 232 L CA 1.435 56.194 54.840 -0.136 0.000 0.744 232 L CB -0.942 40.757 42.059 -0.600 0.000 0.895 232 L HN 0.104 nan 8.230 nan 0.000 0.433 233 V N -0.438 119.500 119.914 0.040 0.000 2.490 233 V HA -0.232 3.888 4.120 0.000 0.000 0.250 233 V C 2.335 178.423 176.094 -0.010 0.000 1.061 233 V CA 2.186 64.514 62.300 0.047 0.000 1.064 233 V CB -0.557 31.177 31.823 -0.148 0.000 0.670 233 V HN 0.841 nan 8.190 nan 0.000 0.461 234 T N -2.806 111.747 114.554 -0.001 0.000 3.107 234 T HA 0.286 4.636 4.350 0.000 0.000 0.249 234 T C 1.369 176.073 174.700 0.008 0.000 1.096 234 T CA 0.655 62.752 62.100 -0.006 0.000 1.012 234 T CB 0.150 69.015 68.868 -0.005 0.000 0.977 234 T HN 1.313 nan 8.240 nan 0.000 0.527 235 G N 0.771 109.585 108.800 0.022 0.000 2.198 235 G HA2 0.138 4.098 3.960 0.000 0.000 0.257 235 G HA3 0.138 4.098 3.960 0.000 0.000 0.257 235 G C 0.979 175.899 174.900 0.033 0.000 1.042 235 G CA 0.213 45.329 45.100 0.027 0.000 0.791 235 G HN 1.798 nan 8.290 nan 0.000 0.502 236 G N -1.600 107.230 108.800 0.050 0.000 2.141 236 G HA2 -0.270 3.690 3.960 0.000 0.000 0.242 236 G HA3 -0.270 3.690 3.960 0.000 0.000 0.242 236 G C 0.810 175.712 174.900 0.004 0.000 0.982 236 G CA 1.084 46.205 45.100 0.035 0.000 0.662 236 G HN 0.963 nan 8.290 nan 0.000 0.527 237 Q N -0.850 118.950 119.800 -0.001 0.000 2.451 237 Q HA 0.321 4.661 4.340 0.000 0.000 0.206 237 Q C 0.450 176.428 176.000 -0.037 0.000 0.947 237 Q CA 0.796 56.584 55.803 -0.025 0.000 0.937 237 Q CB 0.820 29.540 28.738 -0.031 0.000 1.025 237 Q HN 0.455 nan 8.270 nan 0.000 0.511 238 V N 1.136 121.041 119.914 -0.014 0.000 2.577 238 V HA 0.220 4.340 4.120 0.000 0.000 0.303 238 V C -0.424 175.672 176.094 0.004 0.000 1.042 238 V CA -1.035 61.257 62.300 -0.012 0.000 0.872 238 V CB 1.985 33.816 31.823 0.013 0.000 0.998 238 V HN -0.007 nan 8.190 nan 0.000 0.423 239 K N 3.032 123.426 120.400 -0.010 0.000 2.270 239 K HA 0.662 4.982 4.320 0.000 0.000 0.276 239 K C -0.001 176.604 176.600 0.009 0.000 1.023 239 K CA -0.214 56.059 56.287 -0.023 0.000 0.955 239 K CB 1.093 33.570 32.500 -0.038 0.000 0.975 239 K HN 0.874 nan 8.250 nan 0.000 0.471 240 A N 6.428 129.240 122.820 -0.013 0.000 2.412 240 A HA 0.363 4.684 4.320 0.000 0.000 0.334 240 A C -2.378 175.190 177.584 -0.027 0.000 1.419 240 A CA -1.602 50.459 52.037 0.040 0.000 0.930 240 A CB 0.213 19.282 19.000 0.115 0.000 1.149 240 A HN 0.577 nan 8.150 nan 0.000 0.515 241 P HA 0.254 nan 4.420 nan 0.000 0.279 241 P C -0.455 176.799 177.300 -0.076 0.000 1.239 241 P CA -0.307 62.721 63.100 -0.120 0.000 0.789 241 P CB 0.914 32.498 31.700 -0.195 0.000 0.933 242 R N 2.393 122.831 120.500 -0.104 0.000 2.594 242 R HA 0.298 4.638 4.340 0.000 0.000 0.272 242 R C 0.738 176.984 176.300 -0.089 0.000 1.074 242 R CA 0.083 56.136 56.100 -0.078 0.000 1.105 242 R CB 0.180 30.497 30.300 0.028 0.000 1.008 242 R HN 0.758 nan 8.270 nan 0.000 0.472 243 H N 0.031 119.005 119.070 -0.159 0.000 2.981 243 H HA 0.376 4.932 4.556 0.000 0.000 0.327 243 H C -1.213 174.081 175.328 -0.057 0.000 1.342 243 H CA -0.994 54.971 56.048 -0.138 0.000 1.123 243 H CB 1.831 31.318 29.762 -0.458 0.000 1.851 243 H HN 0.909 nan 8.280 nan 0.000 0.531 244 H N -0.966 118.192 119.070 0.146 0.000 3.064 244 H HA 0.463 5.019 4.556 0.000 0.000 0.352 244 H C -1.513 173.898 175.328 0.139 0.000 1.260 244 H CA -0.851 55.242 56.048 0.075 0.000 1.160 244 H CB 2.240 31.970 29.762 -0.053 0.000 1.879 244 H HN 0.581 nan 8.280 nan 0.000 0.544 245 V N 0.467 120.573 119.914 0.322 0.000 2.328 245 V HA 0.808 4.928 4.120 0.000 0.000 0.278 245 V C 0.471 176.668 176.094 0.172 0.000 1.021 245 V CA -0.312 62.108 62.300 0.200 0.000 0.838 245 V CB 0.237 32.135 31.823 0.124 0.000 0.999 245 V HN 0.958 nan 8.190 nan 0.000 0.447 246 A N 4.676 127.614 122.820 0.197 0.000 2.327 246 A HA 0.880 5.201 4.320 0.000 0.000 0.283 246 A C 0.622 178.344 177.584 0.230 0.000 1.127 246 A CA 0.007 52.168 52.037 0.206 0.000 0.810 246 A CB 0.843 20.019 19.000 0.294 0.000 1.066 246 A HN 1.995 nan 8.150 nan 0.000 0.492 247 A N 3.579 126.486 122.820 0.144 0.000 2.327 247 A HA 0.692 5.013 4.320 0.000 0.000 0.283 247 A C -1.623 175.945 177.584 -0.027 0.000 1.127 247 A CA -1.294 50.794 52.037 0.085 0.000 0.810 247 A CB -0.298 18.708 19.000 0.010 0.000 1.066 247 A HN 0.773 nan 8.150 nan 0.000 0.492 259 T N -1.746 112.975 114.554 0.278 0.000 2.896 259 T HA 0.740 5.090 4.350 0.000 0.000 0.297 259 T C -0.681 174.059 174.700 0.067 0.000 1.108 259 T CA -0.569 61.639 62.100 0.180 0.000 1.004 259 T CB 1.931 70.841 68.868 0.069 0.000 1.159 259 T HN 0.864 nan 8.240 nan 0.000 0.499 260 S N 0.544 116.206 115.700 -0.063 0.000 2.547 260 S HA 0.715 5.185 4.470 0.000 0.000 0.281 260 S C -0.763 173.777 174.600 -0.099 0.000 1.118 260 S CA -0.807 57.389 58.200 -0.006 0.000 0.947 260 S CB 1.796 65.068 63.200 0.121 0.000 1.053 260 S HN 0.916 nan 8.310 nan 0.000 0.482 261 S N 1.963 117.723 115.700 0.101 0.000 2.566 261 S HA 0.636 5.106 4.470 0.000 0.000 0.324 261 S C -1.090 173.600 174.600 0.149 0.000 1.081 261 S CA -0.484 57.891 58.200 0.291 0.000 1.105 261 S CB 0.334 63.862 63.200 0.547 0.000 0.981 261 S HN 0.727 nan 8.310 nan 0.000 0.464 262 V N 6.211 126.180 119.914 0.091 0.000 2.444 262 V HA 0.519 4.639 4.120 0.000 0.000 0.294 262 V C -0.834 175.149 176.094 -0.185 0.000 1.022 262 V CA -0.727 61.496 62.300 -0.129 0.000 0.850 262 V CB 1.247 32.922 31.823 -0.247 0.000 0.992 262 V HN 0.857 nan 8.190 nan 0.000 0.426 263 F N 6.040 125.795 119.950 -0.324 0.000 2.402 263 F HA 0.678 5.205 4.527 0.000 0.000 0.355 263 F C -0.678 174.941 175.800 -0.301 0.000 1.123 263 F CA -0.937 56.905 58.000 -0.263 0.000 1.021 263 F CB 0.883 39.757 39.000 -0.210 0.000 1.160 263 F HN 0.371 nan 8.300 nan 0.000 0.451 264 F N 7.052 126.812 119.950 -0.317 0.000 2.404 264 F HA 0.355 4.882 4.527 0.001 0.000 0.358 264 F C -0.320 175.311 175.800 -0.282 0.000 1.120 264 F CA -0.837 57.054 58.000 -0.182 0.000 1.144 264 F CB 1.026 39.933 39.000 -0.155 0.000 1.133 264 F HN 0.260 nan 8.300 nan 0.000 0.495 265 L N 6.171 127.477 121.223 0.137 0.000 2.268 265 L HA 0.435 4.775 4.340 0.000 0.000 0.289 265 L C -0.383 176.478 176.870 -0.015 0.000 1.064 265 L CA -0.049 54.848 54.840 0.096 0.000 0.824 265 L CB -0.175 42.006 42.059 0.203 0.000 1.202 265 L HN 0.519 nan 8.230 nan 0.000 0.433 266 R N 6.478 126.896 120.500 -0.137 0.000 2.494 266 R HA 0.552 4.892 4.340 0.000 0.000 0.305 266 R C -2.489 173.631 176.300 -0.301 0.000 0.959 266 R CA -1.895 54.078 56.100 -0.210 0.000 0.864 266 R CB 1.232 31.358 30.300 -0.290 0.000 1.159 266 R HN 0.428 nan 8.270 nan 0.000 0.446 267 P HA -0.025 nan 4.420 nan 0.000 0.272 267 P C -0.792 176.380 177.300 -0.212 0.000 1.240 267 P CA -0.404 62.403 63.100 -0.489 0.000 0.791 267 P CB 0.572 31.914 31.700 -0.597 0.000 0.978 268 N N 0.078 118.747 118.700 -0.051 0.000 2.415 268 N HA 0.034 4.774 4.740 0.000 0.000 0.248 268 N C 1.595 177.254 175.510 0.249 0.000 1.271 268 N CA 0.037 53.169 53.050 0.137 0.000 0.913 268 N CB 0.204 38.778 38.487 0.145 0.000 1.129 268 N HN 0.427 nan 8.380 nan 0.000 0.444 269 A N 1.024 124.014 122.820 0.284 0.000 1.978 269 A HA -0.208 4.112 4.320 0.000 0.000 0.220 269 A C 1.277 179.052 177.584 0.318 0.000 1.170 269 A CA 1.899 54.130 52.037 0.323 0.000 0.636 269 A CB -0.328 18.778 19.000 0.178 0.000 0.810 269 A HN 0.795 nan 8.150 nan 0.000 0.448 270 D N -1.686 118.868 120.400 0.256 0.000 2.339 270 D HA 0.008 4.648 4.640 0.000 0.000 0.217 270 D C 0.427 176.886 176.300 0.266 0.000 1.050 270 D CA -0.632 53.492 54.000 0.207 0.000 0.856 270 D CB -0.743 40.146 40.800 0.148 0.000 0.922 270 D HN 0.256 nan 8.370 nan 0.000 0.518 271 F N 2.558 122.650 119.950 0.237 0.000 2.593 271 F HA 0.188 4.716 4.527 0.001 0.000 0.393 271 F C -0.253 175.736 175.800 0.314 0.000 1.037 271 F CA -0.025 58.152 58.000 0.295 0.000 1.195 271 F CB 0.242 39.446 39.000 0.340 0.000 1.034 271 F HN -0.267 nan 8.300 nan 0.000 0.552 272 T N 8.520 122.867 114.554 -0.344 0.000 2.823 272 T HA 0.639 4.989 4.350 0.000 0.000 0.279 272 T C -0.874 173.485 174.700 -0.569 0.000 0.998 272 T CA -0.202 61.638 62.100 -0.434 0.000 0.994 272 T CB 0.960 69.715 68.868 -0.188 0.000 0.960 272 T HN 0.475 nan 8.240 nan 0.000 0.448 273 F N -0.661 118.970 119.950 -0.531 0.000 2.643 273 F HA 0.796 5.324 4.527 0.002 0.000 0.314 273 F C -0.122 175.534 175.800 -0.241 0.000 1.096 273 F CA -1.398 56.359 58.000 -0.405 0.000 0.953 273 F CB 1.152 39.863 39.000 -0.482 0.000 1.345 273 F HN 0.416 nan 8.300 nan 0.000 0.468 274 S N 0.974 116.684 115.700 0.017 0.000 2.505 274 S HA 0.327 4.798 4.470 0.000 0.000 0.276 274 S C 0.704 175.337 174.600 0.055 0.000 1.274 274 S CA -0.519 57.665 58.200 -0.027 0.000 1.053 274 S CB 0.903 64.105 63.200 0.004 0.000 0.919 274 S HN 0.614 nan 8.310 nan 0.000 0.490 275 V N 7.869 127.748 119.914 -0.058 0.000 2.307 275 V HA -0.039 4.082 4.120 0.000 0.000 0.245 275 V C -0.766 175.350 176.094 0.037 0.000 1.045 275 V CA 1.465 63.769 62.300 0.006 0.000 1.024 275 V CB -1.432 30.356 31.823 -0.059 0.000 0.651 275 V HN 0.708 nan 8.190 nan 0.000 0.449 276 P HA -0.138 nan 4.420 nan 0.000 0.218 276 P C 1.897 179.218 177.300 0.035 0.000 1.149 276 P CA 1.165 64.278 63.100 0.022 0.000 0.817 276 P CB -0.050 31.655 31.700 0.008 0.000 0.785 277 L N -0.145 121.100 121.223 0.037 0.000 2.093 277 L HA -0.023 4.318 4.340 0.000 0.000 0.208 277 L C 2.340 179.245 176.870 0.057 0.000 1.085 277 L CA 1.833 56.698 54.840 0.041 0.000 0.755 277 L CB -1.507 40.573 42.059 0.034 0.000 0.904 277 L HN -0.113 nan 8.230 nan 0.000 0.435 278 A N -0.308 122.543 122.820 0.052 0.000 1.902 278 A HA -0.235 4.086 4.320 0.000 0.000 0.217 278 A C 2.396 180.078 177.584 0.164 0.000 1.181 278 A CA 1.848 53.899 52.037 0.023 0.000 0.623 278 A CB -0.556 18.358 19.000 -0.144 0.000 0.818 278 A HN 0.501 nan 8.150 nan 0.000 0.443 279 R N -0.257 120.307 120.500 0.106 0.000 2.120 279 R HA -0.120 4.220 4.340 0.000 0.000 0.234 279 R C 1.944 178.287 176.300 0.072 0.000 1.123 279 R CA 1.456 57.613 56.100 0.095 0.000 0.975 279 R CB -0.287 30.051 30.300 0.064 0.000 0.866 279 R HN 0.672 nan 8.270 nan 0.000 0.446 280 E N -0.101 120.136 120.200 0.062 0.000 2.204 280 E HA -0.141 4.209 4.350 0.000 0.000 0.194 280 E C 1.276 177.896 176.600 0.032 0.000 0.989 280 E CA 1.179 57.602 56.400 0.038 0.000 0.824 280 E CB 0.105 29.823 29.700 0.031 0.000 0.756 280 E HN 0.527 nan 8.360 nan 0.000 0.477 281 C N -1.734 117.606 119.300 0.068 0.000 2.760 281 C HA 0.709 5.169 4.460 0.000 0.000 0.293 281 C C 1.372 176.294 174.990 -0.115 0.000 1.383 281 C CA -0.262 58.762 59.018 0.010 0.000 1.771 281 C CB -0.270 27.503 27.740 0.056 0.000 2.353 281 C HN 0.415 nan 8.230 nan 0.000 0.578 282 G N 0.108 108.851 108.800 -0.095 0.000 2.205 282 G HA2 -0.132 3.829 3.960 0.000 0.000 0.180 282 G HA3 -0.132 3.829 3.960 0.000 0.000 0.180 282 G C -0.358 174.403 174.900 -0.232 0.000 1.004 282 G CA -0.496 44.486 45.100 -0.196 0.000 0.670 282 G HN 0.422 nan 8.290 nan 0.000 0.496 283 F N 1.884 121.824 119.950 -0.018 0.000 2.445 283 F HA 0.463 4.991 4.527 0.001 0.000 0.359 283 F C 0.754 176.585 175.800 0.051 0.000 1.101 283 F CA -0.527 57.479 58.000 0.011 0.000 1.177 283 F CB 1.194 40.106 39.000 -0.148 0.000 1.110 283 F HN -0.038 nan 8.300 nan 0.000 0.522 284 D N 4.095 124.655 120.400 0.266 0.000 2.896 284 D HA 0.114 4.754 4.640 0.000 0.000 0.240 284 D C -0.382 176.061 176.300 0.239 0.000 1.193 284 D CA -0.128 53.990 54.000 0.197 0.000 0.983 284 D CB -0.140 40.751 40.800 0.151 0.000 1.074 284 D HN 0.222 nan 8.370 nan 0.000 0.496 285 V N -0.054 119.999 119.914 0.232 0.000 2.775 285 V HA 0.436 4.556 4.120 0.000 0.000 0.299 285 V C 0.509 176.700 176.094 0.160 0.000 1.062 285 V CA -0.608 61.833 62.300 0.234 0.000 1.063 285 V CB 1.403 33.325 31.823 0.165 0.000 0.994 285 V HN 0.328 nan 8.190 nan 0.000 0.483 286 S N 4.797 120.595 115.700 0.164 0.000 2.222 286 S HA 0.656 5.126 4.470 0.000 0.000 0.173 286 S C -0.653 174.000 174.600 0.089 0.000 1.466 286 S CA -0.577 57.686 58.200 0.105 0.000 1.184 286 S CB -0.558 62.697 63.200 0.091 0.000 1.168 286 S HN 0.685 nan 8.310 nan 0.000 0.475 287 L N 1.707 122.974 121.223 0.074 0.000 2.376 287 L HA 0.537 4.877 4.340 0.000 0.000 0.275 287 L C -0.504 176.372 176.870 0.010 0.000 0.987 287 L CA -0.709 54.157 54.840 0.043 0.000 0.828 287 L CB 1.768 43.852 42.059 0.041 0.000 1.249 287 L HN 0.322 nan 8.230 nan 0.000 0.409 288 D N 2.004 122.402 120.400 -0.003 0.000 2.341 288 D HA 0.586 5.226 4.640 0.000 0.000 0.245 288 D C 0.401 176.682 176.300 -0.032 0.000 1.106 288 D CA 1.191 55.184 54.000 -0.012 0.000 0.905 288 D CB 1.288 42.081 40.800 -0.010 0.000 1.202 288 D HN 0.781 nan 8.370 nan 0.000 0.426 289 G N 2.567 111.348 108.800 -0.031 0.000 2.707 289 G HA2 -0.164 3.797 3.960 0.000 0.000 0.686 289 G HA3 -0.164 3.797 3.960 0.000 0.000 0.686 289 G C 0.374 175.235 174.900 -0.064 0.000 1.315 289 G CA -0.376 44.695 45.100 -0.048 0.000 0.832 289 G HN 0.455 nan 8.290 nan 0.000 0.573 290 E N -0.637 119.519 120.200 -0.074 0.000 2.276 290 E HA 0.153 4.503 4.350 0.000 0.000 0.193 290 E C 1.695 178.218 176.600 -0.129 0.000 0.983 290 E CA 1.661 58.013 56.400 -0.079 0.000 0.861 290 E CB 0.369 30.034 29.700 -0.059 0.000 0.817 290 E HN 1.126 nan 8.360 nan 0.000 0.485 291 T N -1.925 112.524 114.554 -0.174 0.000 2.906 291 T HA 0.826 5.176 4.350 0.000 0.000 0.295 291 T C -0.572 173.898 174.700 -0.383 0.000 1.075 291 T CA -0.667 61.260 62.100 -0.288 0.000 1.005 291 T CB 2.588 71.313 68.868 -0.238 0.000 1.136 291 T HN 0.020 nan 8.240 nan 0.000 0.498 292 A N 1.235 123.642 122.820 -0.687 0.000 2.609 292 A HA 0.913 5.233 4.320 0.000 0.000 0.291 292 A C 0.064 177.176 177.584 -0.787 0.000 1.096 292 A CA -0.643 50.989 52.037 -0.675 0.000 0.684 292 A CB 1.240 19.840 19.000 -0.668 0.000 1.282 292 A HN 1.494 nan 8.150 nan 0.000 0.412 293 T N -2.125 112.231 114.554 -0.330 0.000 2.944 293 T HA 0.508 4.858 4.350 0.000 0.000 0.284 293 T C 0.806 175.670 174.700 0.273 0.000 1.010 293 T CA -0.068 61.994 62.100 -0.063 0.000 1.025 293 T CB 0.687 69.578 68.868 0.038 0.000 1.079 293 T HN 0.999 nan 8.240 nan 0.000 0.516 294 F N 0.858 121.004 119.950 0.327 0.000 2.126 294 F HA -0.103 4.424 4.527 -0.000 0.000 0.299 294 F C 2.750 178.716 175.800 0.277 0.000 1.096 294 F CA 2.065 60.350 58.000 0.475 0.000 1.255 294 F CB -0.338 38.964 39.000 0.503 0.000 0.997 294 F HN 0.818 nan 8.300 nan 0.000 0.479 295 Q N 0.092 119.985 119.800 0.155 0.000 2.135 295 Q HA -0.242 4.099 4.340 0.000 0.000 0.204 295 Q C 1.787 177.753 176.000 -0.058 0.000 0.981 295 Q CA 2.091 57.868 55.803 -0.044 0.000 0.856 295 Q CB -0.290 28.464 28.738 0.026 0.000 0.902 295 Q HN 0.408 nan 8.270 nan 0.000 0.425 296 D N -0.531 119.884 120.400 0.025 0.000 2.117 296 D HA -0.166 4.475 4.640 0.000 0.000 0.197 296 D C 1.315 177.678 176.300 0.105 0.000 0.987 296 D CA 1.049 55.072 54.000 0.037 0.000 0.829 296 D CB -0.415 40.393 40.800 0.014 0.000 0.961 296 D HN 0.448 nan 8.370 nan 0.000 0.460 297 W N 1.058 122.328 121.300 -0.050 0.000 2.444 297 W HA -0.015 4.645 4.660 -0.000 0.000 0.308 297 W C 1.766 178.193 176.519 -0.153 0.000 1.183 297 W CA 0.691 58.019 57.345 -0.028 0.000 1.340 297 W CB -0.231 29.287 29.460 0.097 0.000 1.138 297 W HN -0.184 nan 8.180 nan 0.000 0.510 298 I N 0.184 120.447 120.570 -0.512 0.000 3.462 298 I HA 0.268 4.438 4.170 0.000 0.000 0.290 298 I C 1.440 177.274 176.117 -0.472 0.000 1.236 298 I CA 1.482 62.321 61.300 -0.767 0.000 1.418 298 I CB -1.279 36.059 38.000 -1.104 0.000 1.102 298 I HN 0.154 nan 8.210 nan 0.000 0.441 299 G N 0.531 109.122 108.800 -0.347 0.000 2.447 299 G HA2 -0.099 3.861 3.960 0.000 0.000 0.220 299 G HA3 -0.099 3.861 3.960 0.000 0.000 0.220 299 G C 0.585 175.349 174.900 -0.226 0.000 1.261 299 G CA -0.348 44.612 45.100 -0.234 0.000 1.000 299 G HN 0.278 nan 8.290 nan 0.000 0.515 300 G N -0.445 108.258 108.800 -0.162 0.000 3.042 300 G HA2 0.385 4.346 3.960 0.000 0.000 0.212 300 G HA3 0.385 4.346 3.960 0.000 0.000 0.212 300 G C 0.447 175.268 174.900 -0.132 0.000 1.166 300 G CA 1.060 46.082 45.100 -0.130 0.000 0.767 300 G HN 0.749 nan 8.290 nan 0.000 0.546 301 N N -1.028 117.577 118.700 -0.157 0.000 2.258 301 N HA 0.440 5.181 4.740 0.000 0.000 0.299 301 N C -1.170 174.254 175.510 -0.143 0.000 1.047 301 N CA -0.730 52.254 53.050 -0.110 0.000 0.814 301 N CB 1.349 39.794 38.487 -0.068 0.000 1.413 301 N HN 0.029 nan 8.380 nan 0.000 0.478 302 Y N 0.939 121.229 120.300 -0.016 0.000 2.702 302 Y HA 0.140 4.691 4.550 0.001 0.000 0.336 302 Y C 0.241 176.089 175.900 -0.087 0.000 1.235 302 Y CA 0.213 58.314 58.100 0.001 0.000 1.492 302 Y CB 0.534 39.000 38.460 0.010 0.000 1.308 302 Y HN 0.122 nan 8.280 nan 0.000 0.589 303 V N 4.462 124.405 119.914 0.049 0.000 2.409 303 V HA 0.197 4.317 4.120 0.000 0.000 0.290 303 V C 0.057 176.102 176.094 -0.083 0.000 1.017 303 V CA -0.980 61.271 62.300 -0.080 0.000 0.841 303 V CB 1.455 33.170 31.823 -0.180 0.000 1.003 303 V HN 0.819 nan 8.190 nan 0.000 0.426 304 N N 3.535 122.116 118.700 -0.197 0.000 2.409 304 N HA 0.209 4.949 4.740 0.000 0.000 0.174 304 N C 0.299 175.667 175.510 -0.237 0.000 1.037 304 N CA 0.739 53.578 53.050 -0.351 0.000 0.898 304 N CB 0.963 38.989 38.487 -0.768 0.000 1.010 304 N HN 0.810 nan 8.380 nan 0.000 0.445 305 I N -2.759 117.682 120.570 -0.214 0.000 3.074 305 I HA 0.603 4.773 4.170 0.000 0.000 0.310 305 I C -0.824 175.127 176.117 -0.277 0.000 1.153 305 I CA -1.131 60.049 61.300 -0.201 0.000 0.993 305 I CB 2.706 40.506 38.000 -0.334 0.000 1.237 305 I HN -0.309 nan 8.210 nan 0.000 0.443 306 R N 2.256 122.512 120.500 -0.407 0.000 2.626 306 R HA 0.581 4.921 4.340 0.000 0.000 0.274 306 R C -1.384 174.713 176.300 -0.338 0.000 1.031 306 R CA -0.712 55.122 56.100 -0.443 0.000 0.898 306 R CB 2.278 32.219 30.300 -0.598 0.000 1.222 306 R HN 0.797 nan 8.270 nan 0.000 0.455 307 R N 1.281 121.725 120.500 -0.093 0.000 2.643 307 R HA 0.375 4.716 4.340 0.000 0.000 0.272 307 R C -0.043 176.349 176.300 0.153 0.000 0.995 307 R CA -0.814 55.322 56.100 0.059 0.000 1.032 307 R CB 1.225 31.552 30.300 0.046 0.000 1.126 307 R HN 0.652 nan 8.270 nan 0.000 0.505 308 T N 0.000 114.672 114.554 0.196 0.000 3.816 308 T HA 0.000 4.350 4.350 0.000 0.000 0.228 308 T CA 0.000 62.200 62.100 0.166 0.000 1.349 308 T CB 0.000 68.930 68.868 0.104 0.000 0.612 308 T HN 0.000 nan 8.240 nan 0.000 0.658