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 3p73_1_A DATA FIRST_RESID -1 DATA SEQUENCE EFGSHSLRYF LTGMTDPGPG MPRFVIVGYV DDKIFGTYNS KSRTAQPIVE DATA SEQUENCE MLPQEDQEHW DTQTQKAQGG ERDFDWNLNR LPERYNKSKG SHTMQMMFGC DATA SEQUENCE DILEDGSIRG YDQYAFDGRD FLAFDMDTMT FTAADPVAEI TKRRWETEGT DATA SEQUENCE YAERWKHELG TVCVQNLRRY LEHGKAALKR RVQPEVRVWG KEADGILTLS DATA SEQUENCE CHAHGFYPRP ITISWMKDGM VRDQETRWGG IVPNSDGTYH ASAAIDVLPE DATA SEQUENCE DGDKYWCRVE HASLPQPGLF SWEPQ 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 E HA 0.000 nan 4.350 nan 0.000 0.291 -1 E C 0.000 176.639 176.600 0.066 0.000 1.382 -1 E CA 0.000 56.423 56.400 0.038 0.000 0.976 -1 E CB 0.000 29.707 29.700 0.012 0.000 0.812 0 F N 2.277 122.205 119.950 -0.037 0.000 2.571 0 F HA 0.497 5.015 4.527 -0.014 0.000 0.384 0 F C 1.136 176.902 175.800 -0.057 0.000 1.058 0 F CA 0.958 58.936 58.000 -0.037 0.000 1.200 0 F CB 0.729 39.711 39.000 -0.030 0.000 1.077 0 F HN 0.701 nan 8.300 nan 0.000 0.558 1 G N 4.110 112.657 108.800 -0.421 0.000 2.395 1 G HA2 0.494 4.446 3.960 -0.014 0.000 0.283 1 G HA3 0.494 4.446 3.960 -0.014 0.000 0.283 1 G C -1.217 173.478 174.900 -0.341 0.000 1.178 1 G CA 0.074 44.980 45.100 -0.324 0.000 0.837 1 G HN 0.967 nan 8.290 nan 0.000 0.518 2 S N 1.015 116.539 115.700 -0.293 0.000 2.588 2 S HA 0.646 5.107 4.470 -0.014 0.000 0.269 2 S C -1.352 172.961 174.600 -0.479 0.000 1.157 2 S CA -1.060 57.011 58.200 -0.214 0.000 0.824 2 S CB 2.004 65.246 63.200 0.069 0.000 1.126 2 S HN 0.731 nan 8.310 nan 0.000 0.464 3 H N -0.032 119.080 119.070 0.070 0.000 2.895 3 H HA 0.748 5.296 4.556 -0.014 0.000 0.373 3 H C -1.010 174.373 175.328 0.091 0.000 1.174 3 H CA -0.705 55.386 56.048 0.072 0.000 1.144 3 H CB 2.196 31.991 29.762 0.056 0.000 1.793 3 H HN 0.719 nan 8.280 nan 0.000 0.551 4 S N 1.607 117.438 115.700 0.218 0.000 2.526 4 S HA 0.394 4.856 4.470 -0.014 0.000 0.293 4 S C -0.920 173.769 174.600 0.147 0.000 1.092 4 S CA -0.687 57.610 58.200 0.163 0.000 0.980 4 S CB 2.110 65.371 63.200 0.103 0.000 1.048 4 S HN 0.367 nan 8.310 nan 0.000 0.483 5 L N 3.226 124.524 121.223 0.126 0.000 2.333 5 L HA 0.723 5.055 4.340 -0.014 0.000 0.280 5 L C -1.006 175.873 176.870 0.016 0.000 1.004 5 L CA -0.159 54.721 54.840 0.066 0.000 0.820 5 L CB 0.912 43.008 42.059 0.062 0.000 1.247 5 L HN 0.533 nan 8.230 nan 0.000 0.416 6 R N 4.424 124.896 120.500 -0.048 0.000 2.621 6 R HA 0.432 4.763 4.340 -0.014 0.000 0.284 6 R C -1.769 174.341 176.300 -0.316 0.000 0.998 6 R CA -0.569 55.433 56.100 -0.163 0.000 0.895 6 R CB 1.834 32.082 30.300 -0.086 0.000 1.195 6 R HN 0.584 nan 8.270 nan 0.000 0.450 7 Y N 1.632 121.685 120.300 -0.412 0.000 2.352 7 Y HA 0.479 5.020 4.550 -0.015 0.000 0.339 7 Y C -0.144 175.468 175.900 -0.480 0.000 0.992 7 Y CA -0.638 57.243 58.100 -0.366 0.000 1.100 7 Y CB 1.521 39.563 38.460 -0.696 0.000 1.192 7 Y HN 0.370 nan 8.280 nan 0.000 0.458 8 F N 4.283 124.341 119.950 0.180 0.000 2.382 8 F HA 0.472 4.991 4.527 -0.013 0.000 0.361 8 F C -1.069 174.786 175.800 0.090 0.000 1.109 8 F CA -0.740 57.356 58.000 0.161 0.000 1.031 8 F CB 0.744 39.873 39.000 0.214 0.000 1.234 8 F HN 0.179 nan 8.300 nan 0.000 0.445 9 L N 3.235 124.584 121.223 0.211 0.000 2.296 9 L HA 0.639 4.970 4.340 -0.014 0.000 0.286 9 L C -0.057 176.927 176.870 0.191 0.000 1.023 9 L CA -0.147 54.706 54.840 0.022 0.000 0.812 9 L CB 1.855 43.888 42.059 -0.044 0.000 1.223 9 L HN 0.459 nan 8.230 nan 0.000 0.421 10 T N 1.706 116.266 114.554 0.011 0.000 2.879 10 T HA 0.721 5.063 4.350 -0.014 0.000 0.290 10 T C -0.009 174.879 174.700 0.314 0.000 0.993 10 T CA -0.790 61.460 62.100 0.250 0.000 0.975 10 T CB 1.692 70.645 68.868 0.142 0.000 0.981 10 T HN 0.717 nan 8.240 nan 0.000 0.439 11 G N 2.376 111.586 108.800 0.684 0.000 2.461 11 G HA2 0.724 4.675 3.960 -0.014 0.000 0.323 11 G HA3 0.724 4.675 3.960 -0.014 0.000 0.323 11 G C -1.023 174.101 174.900 0.373 0.000 1.229 11 G CA -0.735 44.769 45.100 0.674 0.000 0.941 11 G HN 0.604 nan 8.290 nan 0.000 0.477 12 M N 1.435 121.201 119.600 0.276 0.000 2.386 12 M HA 0.241 4.713 4.480 -0.014 0.000 0.293 12 M C 1.216 177.603 176.300 0.146 0.000 1.120 12 M CA -0.782 54.621 55.300 0.173 0.000 0.909 12 M CB 2.780 35.454 32.600 0.124 0.000 1.661 12 M HN 0.636 nan 8.290 nan 0.000 0.452 13 T N -3.253 111.373 114.554 0.120 0.000 3.067 13 T HA 0.040 4.382 4.350 -0.014 0.000 0.261 13 T C 0.331 175.065 174.700 0.056 0.000 1.110 13 T CA 0.945 63.102 62.100 0.095 0.000 1.113 13 T CB -0.047 68.887 68.868 0.110 0.000 0.917 13 T HN 0.639 nan 8.240 nan 0.000 0.499 14 D N 1.668 122.093 120.400 0.040 0.000 2.735 14 D HA 0.306 4.938 4.640 -0.014 0.000 0.291 14 D C -1.704 174.608 176.300 0.020 0.000 1.205 14 D CA -1.842 52.169 54.000 0.018 0.000 0.777 14 D CB 1.252 42.046 40.800 -0.010 0.000 1.234 14 D HN 0.070 nan 8.370 nan 0.000 0.520 15 P HA 0.229 nan 4.420 nan 0.000 0.229 15 P C 0.611 177.920 177.300 0.014 0.000 1.160 15 P CA 0.543 63.662 63.100 0.031 0.000 0.777 15 P CB 0.444 32.171 31.700 0.045 0.000 0.814 16 G N 0.277 109.082 108.800 0.009 0.000 2.515 16 G HA2 -0.035 3.917 3.960 -0.014 0.000 0.686 16 G HA3 -0.035 3.917 3.960 -0.014 0.000 0.686 16 G C -3.345 171.556 174.900 0.001 0.000 1.274 16 G CA -1.053 44.047 45.100 0.001 0.000 0.874 16 G HN -0.125 nan 8.290 nan 0.000 0.631 17 P HA 0.379 nan 4.420 nan 0.000 0.267 17 P C 1.150 178.448 177.300 -0.004 0.000 1.209 17 P CA 1.930 65.028 63.100 -0.003 0.000 0.763 17 P CB 0.773 32.469 31.700 -0.006 0.000 0.816 18 G N 2.469 111.267 108.800 -0.002 0.000 2.189 18 G HA2 -0.291 3.660 3.960 -0.014 0.000 0.267 18 G HA3 -0.291 3.660 3.960 -0.014 0.000 0.267 18 G C 0.137 175.034 174.900 -0.006 0.000 0.975 18 G CA -0.004 45.093 45.100 -0.005 0.000 0.644 18 G HN 0.461 nan 8.290 nan 0.000 0.537 19 M N 1.533 121.133 119.600 -0.000 0.000 2.314 19 M HA 0.395 4.867 4.480 -0.014 0.000 0.342 19 M C -2.003 174.305 176.300 0.013 0.000 1.171 19 M CA -1.962 53.338 55.300 0.000 0.000 1.098 19 M CB 1.069 33.669 32.600 0.001 0.000 1.559 19 M HN -0.074 nan 8.290 nan 0.000 0.459 20 P HA 0.146 nan 4.420 nan 0.000 0.271 20 P C -0.471 176.875 177.300 0.076 0.000 1.216 20 P CA 0.036 63.157 63.100 0.035 0.000 0.776 20 P CB 0.627 32.333 31.700 0.009 0.000 0.881 21 R N 1.164 121.736 120.500 0.120 0.000 2.189 21 R HA 0.089 4.420 4.340 -0.014 0.000 0.218 21 R C 0.416 176.889 176.300 0.289 0.000 1.074 21 R CA 0.917 57.120 56.100 0.171 0.000 0.991 21 R CB -0.166 30.230 30.300 0.161 0.000 0.883 21 R HN 0.460 nan 8.270 nan 0.000 0.457 22 F N 0.159 120.176 119.950 0.111 0.000 2.574 22 F HA 0.435 4.954 4.527 -0.014 0.000 0.313 22 F C -1.362 174.522 175.800 0.140 0.000 1.130 22 F CA -1.057 57.032 58.000 0.149 0.000 0.936 22 F CB 1.643 40.748 39.000 0.174 0.000 1.219 22 F HN -0.421 nan 8.300 nan 0.000 0.445 23 V N 6.807 126.367 119.914 -0.590 0.000 2.841 23 V HA 0.542 4.653 4.120 -0.014 0.000 0.310 23 V C -0.581 175.194 176.094 -0.533 0.000 1.090 23 V CA -0.784 61.291 62.300 -0.374 0.000 0.930 23 V CB 2.175 33.905 31.823 -0.155 0.000 1.014 23 V HN 0.653 nan 8.190 nan 0.000 0.425 24 I N 3.729 124.165 120.570 -0.225 0.000 2.465 24 I HA 0.623 4.784 4.170 -0.014 0.000 0.291 24 I C -0.956 175.149 176.117 -0.020 0.000 1.014 24 I CA -0.969 60.277 61.300 -0.090 0.000 1.093 24 I CB 2.177 40.193 38.000 0.026 0.000 1.267 24 I HN 0.243 nan 8.210 nan 0.000 0.431 25 V N 4.264 124.185 119.914 0.012 0.000 2.487 25 V HA 0.665 4.776 4.120 -0.014 0.000 0.298 25 V C 0.384 176.370 176.094 -0.181 0.000 1.028 25 V CA -0.486 61.719 62.300 -0.159 0.000 0.860 25 V CB 1.754 33.460 31.823 -0.195 0.000 0.991 25 V HN 0.914 nan 8.190 nan 0.000 0.427 26 G N 3.226 111.704 108.800 -0.538 0.000 2.379 26 G HA2 0.672 4.624 3.960 -0.014 0.000 0.327 26 G HA3 0.672 4.624 3.960 -0.014 0.000 0.327 26 G C -1.591 172.950 174.900 -0.599 0.000 1.145 26 G CA -0.342 44.394 45.100 -0.607 0.000 0.905 26 G HN 0.514 nan 8.290 nan 0.000 0.466 27 Y N 0.613 121.015 120.300 0.169 0.000 2.409 27 Y HA 0.525 5.066 4.550 -0.016 0.000 0.343 27 Y C -0.061 176.025 175.900 0.310 0.000 0.973 27 Y CA -0.988 57.280 58.100 0.279 0.000 1.064 27 Y CB 2.810 41.413 38.460 0.239 0.000 1.207 27 Y HN 0.320 nan 8.280 nan 0.000 0.452 28 V N 4.051 124.211 119.914 0.411 0.000 2.409 28 V HA 0.284 4.395 4.120 -0.014 0.000 0.291 28 V C -0.262 175.990 176.094 0.263 0.000 1.020 28 V CA -0.732 61.703 62.300 0.225 0.000 0.848 28 V CB 0.920 32.794 31.823 0.086 0.000 0.990 28 V HN 0.970 nan 8.190 nan 0.000 0.430 29 D N 3.170 123.712 120.400 0.238 0.000 3.608 29 D HA -0.231 4.401 4.640 -0.014 0.000 0.152 29 D C 0.452 176.895 176.300 0.239 0.000 0.971 29 D CA 1.727 55.862 54.000 0.224 0.000 1.072 29 D CB -0.285 40.672 40.800 0.261 0.000 0.507 29 D HN 0.714 nan 8.370 nan 0.000 0.520 30 D N 1.557 122.118 120.400 0.268 0.000 2.722 30 D HA 0.178 4.809 4.640 -0.014 0.000 0.239 30 D C 0.074 176.655 176.300 0.468 0.000 1.249 30 D CA 0.112 54.296 54.000 0.307 0.000 0.830 30 D CB 0.171 41.072 40.800 0.169 0.000 1.025 30 D HN 0.135 nan 8.370 nan 0.000 0.486 31 K N 1.094 121.746 120.400 0.419 0.000 2.507 31 K HA 0.347 4.659 4.320 -0.014 0.000 0.251 31 K C -0.513 176.246 176.600 0.265 0.000 0.943 31 K CA -0.646 55.837 56.287 0.326 0.000 0.794 31 K CB 1.824 34.475 32.500 0.251 0.000 1.188 31 K HN -0.118 nan 8.250 nan 0.000 0.428 32 I N 6.483 127.114 120.570 0.102 0.000 2.587 32 I HA 0.006 4.167 4.170 -0.014 0.000 0.284 32 I C 0.796 176.856 176.117 -0.095 0.000 1.134 32 I CA 0.128 61.317 61.300 -0.185 0.000 1.410 32 I CB 0.166 37.984 38.000 -0.302 0.000 1.392 32 I HN 0.709 nan 8.210 nan 0.000 0.545 33 F N 4.101 123.935 119.950 -0.193 0.000 2.717 33 F HA 0.634 5.153 4.527 -0.013 0.000 0.297 33 F C 0.749 176.457 175.800 -0.154 0.000 1.113 33 F CA -0.079 57.816 58.000 -0.175 0.000 1.319 33 F CB 0.173 39.020 39.000 -0.256 0.000 1.097 33 F HN 0.358 nan 8.300 nan 0.000 0.595 34 G N -0.097 108.178 108.800 -0.875 0.000 2.523 34 G HA2 0.474 4.426 3.960 -0.014 0.000 0.291 34 G HA3 0.474 4.426 3.960 -0.014 0.000 0.291 34 G C -1.587 173.032 174.900 -0.469 0.000 1.450 34 G CA -0.217 44.540 45.100 -0.572 0.000 0.790 34 G HN 0.446 nan 8.290 nan 0.000 0.496 35 T N -2.530 111.900 114.554 -0.207 0.000 2.821 35 T HA 0.739 5.081 4.350 -0.014 0.000 0.306 35 T C -1.622 173.127 174.700 0.081 0.000 1.313 35 T CA -0.805 61.231 62.100 -0.107 0.000 1.012 35 T CB 2.151 70.928 68.868 -0.151 0.000 1.298 35 T HN 1.651 nan 8.240 nan 0.000 0.502 36 Y N 1.619 121.903 120.300 -0.027 0.000 2.534 36 Y HA 0.662 5.203 4.550 -0.015 0.000 0.345 36 Y C -1.320 174.579 175.900 -0.003 0.000 1.031 36 Y CA -0.630 57.490 58.100 0.033 0.000 1.022 36 Y CB 1.888 40.414 38.460 0.110 0.000 1.292 36 Y HN 1.251 nan 8.280 nan 0.000 0.459 37 N N -0.399 117.888 118.700 -0.688 0.000 2.610 37 N HA 0.302 5.034 4.740 -0.014 0.000 0.264 37 N C -0.682 174.481 175.510 -0.579 0.000 1.348 37 N CA -0.293 52.503 53.050 -0.423 0.000 0.819 37 N CB 1.547 39.920 38.487 -0.190 0.000 1.521 37 N HN 0.406 nan 8.380 nan 0.000 0.497 38 S N -0.896 114.763 115.700 -0.069 0.000 2.561 38 S HA 0.034 4.496 4.470 -0.014 0.000 0.225 38 S C 0.991 175.579 174.600 -0.020 0.000 0.977 38 S CA 0.271 58.506 58.200 0.057 0.000 0.926 38 S CB -0.314 63.029 63.200 0.238 0.000 0.769 38 S HN 0.543 nan 8.310 nan 0.000 0.533 39 K N 1.676 122.034 120.400 -0.070 0.000 2.044 39 K HA 0.025 4.337 4.320 -0.014 0.000 0.204 39 K C 2.608 179.160 176.600 -0.079 0.000 1.045 39 K CA 1.329 57.584 56.287 -0.054 0.000 0.951 39 K CB -0.316 32.157 32.500 -0.046 0.000 0.738 39 K HN 0.572 nan 8.250 nan 0.000 0.443 40 S N 0.555 116.172 115.700 -0.138 0.000 2.428 40 S HA -0.046 4.415 4.470 -0.014 0.000 0.230 40 S C 0.798 175.326 174.600 -0.120 0.000 1.014 40 S CA 0.262 58.388 58.200 -0.123 0.000 0.957 40 S CB -0.170 62.946 63.200 -0.139 0.000 0.784 40 S HN 0.248 nan 8.310 nan 0.000 0.499 41 R N 1.396 121.760 120.500 -0.226 0.000 3.758 41 R HA -0.126 4.206 4.340 -0.014 0.000 0.299 41 R C -0.488 175.859 176.300 0.079 0.000 1.182 41 R CA 1.083 57.130 56.100 -0.088 0.000 0.809 41 R CB -2.877 27.470 30.300 0.079 0.000 1.249 41 R HN 0.813 nan 8.270 nan 0.000 0.497 42 T N -3.258 111.246 114.554 -0.082 0.000 2.916 42 T HA 0.754 5.096 4.350 -0.014 0.000 0.298 42 T C -0.262 174.579 174.700 0.235 0.000 1.031 42 T CA -0.354 61.837 62.100 0.151 0.000 0.993 42 T CB 2.386 71.301 68.868 0.078 0.000 1.045 42 T HN 0.302 nan 8.240 nan 0.000 0.454 43 A N 3.332 126.420 122.820 0.446 0.000 2.301 43 A HA 0.727 5.038 4.320 -0.014 0.000 0.298 43 A C 0.035 177.823 177.584 0.340 0.000 1.185 43 A CA -0.736 51.591 52.037 0.484 0.000 0.830 43 A CB 0.483 19.837 19.000 0.591 0.000 1.112 43 A HN 1.034 nan 8.150 nan 0.000 0.508 44 Q N 2.084 121.896 119.800 0.020 0.000 2.418 44 Q HA 0.684 5.015 4.340 -0.014 0.000 0.282 44 Q C -3.123 172.318 176.000 -0.932 0.000 1.044 44 Q CA -2.156 53.361 55.803 -0.476 0.000 0.813 44 Q CB 2.531 31.102 28.738 -0.278 0.000 1.428 44 Q HN 0.436 nan 8.270 nan 0.000 0.402 45 P HA 0.211 nan 4.420 nan 0.000 0.276 45 P C -0.355 176.682 177.300 -0.437 0.000 1.244 45 P CA -0.427 62.123 63.100 -0.916 0.000 0.801 45 P CB 0.802 32.032 31.700 -0.783 0.000 1.006 46 I N 2.931 123.339 120.570 -0.270 0.000 2.363 46 I HA -0.037 4.125 4.170 -0.014 0.000 0.292 46 I C 1.878 177.918 176.117 -0.128 0.000 1.075 46 I CA -0.099 61.092 61.300 -0.181 0.000 1.333 46 I CB 0.666 38.578 38.000 -0.147 0.000 1.415 46 I HN 0.208 nan 8.210 nan 0.000 0.502 47 V N 3.648 123.485 119.914 -0.128 0.000 2.809 47 V HA -0.103 4.009 4.120 -0.014 0.000 0.256 47 V C 1.639 177.696 176.094 -0.061 0.000 1.080 47 V CA 1.074 63.319 62.300 -0.091 0.000 1.102 47 V CB -0.720 31.048 31.823 -0.091 0.000 0.705 47 V HN 0.615 nan 8.190 nan 0.000 0.475 48 E N 0.158 120.315 120.200 -0.070 0.000 2.338 48 E HA -0.061 4.281 4.350 -0.014 0.000 0.197 48 E C 1.885 178.454 176.600 -0.052 0.000 1.007 48 E CA 1.772 58.133 56.400 -0.064 0.000 0.849 48 E CB -0.233 29.418 29.700 -0.082 0.000 0.774 48 E HN 0.752 nan 8.360 nan 0.000 0.506 49 M N -0.922 118.657 119.600 -0.035 0.000 2.691 49 M HA 0.168 4.639 4.480 -0.014 0.000 0.261 49 M C -0.356 175.970 176.300 0.043 0.000 1.227 49 M CA 0.613 55.913 55.300 0.001 0.000 1.197 49 M CB 0.801 33.416 32.600 0.024 0.000 1.294 49 M HN -0.074 nan 8.290 nan 0.000 0.508 50 L N 2.586 123.838 121.223 0.049 0.000 2.445 50 L HA 0.356 4.687 4.340 -0.014 0.000 0.252 50 L C -2.010 174.892 176.870 0.054 0.000 1.105 50 L CA -1.293 53.614 54.840 0.111 0.000 0.943 50 L CB 1.066 43.245 42.059 0.200 0.000 1.277 50 L HN 0.071 nan 8.230 nan 0.000 0.465 51 P HA -0.018 nan 4.420 nan 0.000 0.245 51 P C 0.244 177.543 177.300 -0.001 0.000 1.206 51 P CA 0.587 63.687 63.100 -0.001 0.000 0.781 51 P CB 0.589 32.284 31.700 -0.007 0.000 0.994 52 Q N -0.190 119.618 119.800 0.013 0.000 2.227 52 Q HA 0.177 4.509 4.340 -0.014 0.000 0.332 52 Q C -0.401 175.619 176.000 0.033 0.000 0.878 52 Q CA -0.271 55.530 55.803 -0.004 0.000 1.120 52 Q CB 1.017 29.725 28.738 -0.050 0.000 1.315 52 Q HN 0.142 nan 8.270 nan 0.000 0.414 53 E N 2.599 122.871 120.200 0.119 0.000 2.354 53 E HA 0.026 4.368 4.350 -0.014 0.000 0.269 53 E C -0.125 176.626 176.600 0.252 0.000 1.036 53 E CA 0.095 56.660 56.400 0.274 0.000 0.876 53 E CB 0.976 30.914 29.700 0.397 0.000 1.009 53 E HN 0.304 nan 8.360 nan 0.000 0.416 54 D N 1.848 122.426 120.400 0.298 0.000 2.341 54 D HA -0.042 4.590 4.640 -0.014 0.000 0.245 54 D C 0.635 177.149 176.300 0.357 0.000 1.106 54 D CA -0.395 53.758 54.000 0.254 0.000 0.905 54 D CB 1.331 42.250 40.800 0.198 0.000 1.202 54 D HN 0.165 nan 8.370 nan 0.000 0.426 55 Q N 0.971 120.924 119.800 0.256 0.000 2.123 55 Q HA -0.178 4.153 4.340 -0.014 0.000 0.199 55 Q C 1.880 178.037 176.000 0.263 0.000 0.966 55 Q CA 1.683 57.648 55.803 0.269 0.000 0.845 55 Q CB -0.232 28.607 28.738 0.168 0.000 0.907 55 Q HN 0.737 nan 8.270 nan 0.000 0.439 56 E N -1.278 119.040 120.200 0.197 0.000 2.085 56 E HA -0.294 4.047 4.350 -0.014 0.000 0.194 56 E C 1.780 178.457 176.600 0.129 0.000 0.994 56 E CA 1.379 57.864 56.400 0.141 0.000 0.801 56 E CB -0.254 29.509 29.700 0.106 0.000 0.743 56 E HN 0.622 nan 8.360 nan 0.000 0.453 57 H N -1.194 117.912 119.070 0.059 0.000 2.352 57 H HA -0.168 4.380 4.556 -0.014 0.000 0.299 57 H C 1.398 176.595 175.328 -0.218 0.000 1.097 57 H CA 2.429 58.414 56.048 -0.105 0.000 1.311 57 H CB -0.303 29.372 29.762 -0.146 0.000 1.377 57 H HN 0.273 nan 8.280 nan 0.000 0.504 58 W N 0.757 122.152 121.300 0.158 0.000 2.518 58 W HA -0.011 4.640 4.660 -0.015 0.000 0.273 58 W C 1.925 178.479 176.519 0.059 0.000 1.247 58 W CA 0.590 58.001 57.345 0.111 0.000 1.288 58 W CB 0.180 29.747 29.460 0.179 0.000 1.107 58 W HN 0.236 nan 8.180 nan 0.000 0.586 59 D N -0.451 120.061 120.400 0.187 0.000 2.117 59 D HA -0.149 4.482 4.640 -0.014 0.000 0.197 59 D C 2.033 178.349 176.300 0.027 0.000 0.987 59 D CA 1.970 56.039 54.000 0.114 0.000 0.829 59 D CB -0.830 40.025 40.800 0.091 0.000 0.961 59 D HN 0.057 nan 8.370 nan 0.000 0.460 60 T N 1.433 115.950 114.554 -0.062 0.000 2.708 60 T HA -0.143 4.198 4.350 -0.014 0.000 0.266 60 T C 1.845 176.451 174.700 -0.156 0.000 1.037 60 T CA 0.976 62.999 62.100 -0.128 0.000 1.146 60 T CB -0.108 68.641 68.868 -0.198 0.000 0.865 60 T HN 0.081 nan 8.240 nan 0.000 0.435 61 Q N 0.882 120.536 119.800 -0.244 0.000 2.135 61 Q HA -0.062 4.270 4.340 -0.014 0.000 0.204 61 Q C 2.571 178.570 176.000 -0.002 0.000 0.981 61 Q CA 1.413 57.117 55.803 -0.165 0.000 0.856 61 Q CB -1.302 27.278 28.738 -0.262 0.000 0.902 61 Q HN 0.487 nan 8.270 nan 0.000 0.425 62 T N 1.639 116.250 114.554 0.096 0.000 2.708 62 T HA -0.153 4.188 4.350 -0.014 0.000 0.266 62 T C 1.892 176.611 174.700 0.032 0.000 1.037 62 T CA 1.309 63.502 62.100 0.154 0.000 1.146 62 T CB -0.094 68.908 68.868 0.222 0.000 0.865 62 T HN 0.346 nan 8.240 nan 0.000 0.435 63 Q N 0.489 120.294 119.800 0.009 0.000 2.119 63 Q HA -0.060 4.272 4.340 -0.014 0.000 0.201 63 Q C 2.386 178.344 176.000 -0.070 0.000 0.972 63 Q CA 1.068 56.859 55.803 -0.019 0.000 0.847 63 Q CB -0.101 28.628 28.738 -0.017 0.000 0.903 63 Q HN 0.500 nan 8.270 nan 0.000 0.433 64 K N 0.350 120.694 120.400 -0.092 0.000 2.057 64 K HA -0.077 4.234 4.320 -0.014 0.000 0.206 64 K C 2.097 178.613 176.600 -0.139 0.000 1.050 64 K CA 1.058 57.280 56.287 -0.108 0.000 0.935 64 K CB -0.125 32.306 32.500 -0.115 0.000 0.715 64 K HN 0.098 nan 8.250 nan 0.000 0.439 65 A N 1.613 124.300 122.820 -0.222 0.000 1.933 65 A HA -0.229 4.082 4.320 -0.014 0.000 0.218 65 A C 2.043 179.302 177.584 -0.541 0.000 1.175 65 A CA 1.349 53.120 52.037 -0.444 0.000 0.628 65 A CB -0.440 18.058 19.000 -0.838 0.000 0.814 65 A HN 0.306 nan 8.150 nan 0.000 0.444 66 Q N -0.770 118.795 119.800 -0.391 0.000 2.124 66 Q HA -0.107 4.224 4.340 -0.014 0.000 0.202 66 Q C 2.188 178.104 176.000 -0.139 0.000 0.977 66 Q CA 1.144 56.846 55.803 -0.168 0.000 0.850 66 Q CB -0.423 28.314 28.738 -0.002 0.000 0.901 66 Q HN 0.694 nan 8.270 nan 0.000 0.429 67 G N 0.472 109.204 108.800 -0.113 0.000 2.418 67 G HA2 -0.218 3.734 3.960 -0.014 0.000 0.217 67 G HA3 -0.218 3.734 3.960 -0.014 0.000 0.217 67 G C 1.354 176.211 174.900 -0.071 0.000 1.158 67 G CA 0.752 45.814 45.100 -0.063 0.000 0.771 67 G HN 0.472 nan 8.290 nan 0.000 0.545 68 G N 0.413 109.145 108.800 -0.112 0.000 2.418 68 G HA2 -0.198 3.753 3.960 -0.014 0.000 0.217 68 G HA3 -0.198 3.753 3.960 -0.014 0.000 0.217 68 G C 1.513 176.112 174.900 -0.503 0.000 1.158 68 G CA 1.195 46.228 45.100 -0.111 0.000 0.771 68 G HN 0.538 nan 8.290 nan 0.000 0.545 69 E N 0.294 119.946 120.200 -0.913 0.000 2.058 69 E HA -0.174 4.168 4.350 -0.014 0.000 0.194 69 E C 2.647 178.976 176.600 -0.451 0.000 0.997 69 E CA 0.855 56.461 56.400 -1.324 0.000 0.801 69 E CB -0.102 29.172 29.700 -0.711 0.000 0.746 69 E HN 0.392 nan 8.360 nan 0.000 0.450 70 R N 0.331 120.724 120.500 -0.177 0.000 2.081 70 R HA -0.123 4.209 4.340 -0.014 0.000 0.235 70 R C 2.064 178.482 176.300 0.197 0.000 1.131 70 R CA 1.504 57.624 56.100 0.034 0.000 0.960 70 R CB -0.240 30.119 30.300 0.097 0.000 0.856 70 R HN 0.277 nan 8.270 nan 0.000 0.436 71 D N 0.294 120.817 120.400 0.204 0.000 2.123 71 D HA -0.166 4.465 4.640 -0.014 0.000 0.196 71 D C 1.727 178.297 176.300 0.450 0.000 0.992 71 D CA 1.227 55.442 54.000 0.359 0.000 0.833 71 D CB -0.237 40.791 40.800 0.380 0.000 0.954 71 D HN 0.084 nan 8.370 nan 0.000 0.455 72 F N 1.067 121.072 119.950 0.091 0.000 2.186 72 F HA -0.085 4.432 4.527 -0.016 0.000 0.299 72 F C 2.184 178.037 175.800 0.089 0.000 1.090 72 F CA 0.620 58.706 58.000 0.144 0.000 1.307 72 F CB -0.744 38.385 39.000 0.214 0.000 1.019 72 F HN -0.068 nan 8.300 nan 0.000 0.489 73 D N -1.215 119.281 120.400 0.161 0.000 2.123 73 D HA -0.255 4.377 4.640 -0.014 0.000 0.196 73 D C 2.131 178.367 176.300 -0.108 0.000 0.992 73 D CA 1.639 55.621 54.000 -0.030 0.000 0.833 73 D CB -0.330 40.366 40.800 -0.173 0.000 0.954 73 D HN 0.289 nan 8.370 nan 0.000 0.455 74 W N 0.655 121.994 121.300 0.065 0.000 2.388 74 W HA 0.013 4.665 4.660 -0.013 0.000 0.294 74 W C 2.332 178.847 176.519 -0.008 0.000 1.212 74 W CA 0.928 58.293 57.345 0.033 0.000 1.271 74 W CB -0.349 29.137 29.460 0.045 0.000 1.126 74 W HN 0.056 nan 8.180 nan 0.000 0.535 75 N N 0.330 119.143 118.700 0.189 0.000 2.120 75 N HA -0.174 4.558 4.740 -0.014 0.000 0.188 75 N C 1.664 177.121 175.510 -0.088 0.000 1.024 75 N CA 1.333 54.370 53.050 -0.022 0.000 0.852 75 N CB -0.620 37.774 38.487 -0.155 0.000 1.003 75 N HN 0.110 nan 8.380 nan 0.000 0.424 76 L N 0.988 122.208 121.223 -0.006 0.000 2.191 76 L HA -0.109 4.223 4.340 -0.014 0.000 0.212 76 L C 1.868 178.735 176.870 -0.005 0.000 1.103 76 L CA 0.808 55.671 54.840 0.038 0.000 0.769 76 L CB -0.291 41.833 42.059 0.109 0.000 0.908 76 L HN 0.297 nan 8.230 nan 0.000 0.438 77 N N -0.372 118.314 118.700 -0.025 0.000 2.354 77 N HA -0.068 4.663 4.740 -0.014 0.000 0.179 77 N C 1.868 177.368 175.510 -0.017 0.000 1.021 77 N CA 0.795 53.827 53.050 -0.030 0.000 0.887 77 N CB 0.213 38.645 38.487 -0.092 0.000 0.974 77 N HN 0.370 nan 8.380 nan 0.000 0.437 78 R N 0.333 120.819 120.500 -0.023 0.000 2.105 78 R HA 0.231 4.562 4.340 -0.014 0.000 0.214 78 R C 2.250 178.442 176.300 -0.179 0.000 1.091 78 R CA 0.152 56.223 56.100 -0.049 0.000 1.007 78 R CB 0.041 30.339 30.300 -0.004 0.000 0.912 78 R HN 0.079 nan 8.270 nan 0.000 0.450 79 L N 0.698 121.712 121.223 -0.348 0.000 2.093 79 L HA -0.057 4.274 4.340 -0.014 0.000 0.208 79 L C -0.873 175.736 176.870 -0.435 0.000 1.085 79 L CA 1.106 55.583 54.840 -0.606 0.000 0.755 79 L CB -1.114 40.142 42.059 -1.339 0.000 0.904 79 L HN 0.068 nan 8.230 nan 0.000 0.435 80 P HA -0.184 nan 4.420 nan 0.000 0.215 80 P C 1.288 178.579 177.300 -0.015 0.000 1.153 80 P CA 1.367 64.390 63.100 -0.128 0.000 0.853 80 P CB 0.074 31.540 31.700 -0.389 0.000 0.788 81 E N -0.771 119.398 120.200 -0.053 0.000 2.106 81 E HA -0.122 4.220 4.350 -0.014 0.000 0.192 81 E C 2.153 178.732 176.600 -0.035 0.000 0.984 81 E CA 0.653 57.041 56.400 -0.019 0.000 0.806 81 E CB -0.242 29.446 29.700 -0.021 0.000 0.750 81 E HN 0.226 nan 8.360 nan 0.000 0.458 82 R N -0.099 120.342 120.500 -0.097 0.000 2.120 82 R HA -0.132 4.200 4.340 -0.014 0.000 0.234 82 R C 1.452 177.637 176.300 -0.191 0.000 1.123 82 R CA 1.082 57.075 56.100 -0.178 0.000 0.975 82 R CB -0.168 29.957 30.300 -0.292 0.000 0.866 82 R HN 0.272 nan 8.270 nan 0.000 0.446 83 Y N 0.390 120.661 120.300 -0.048 0.000 2.490 83 Y HA 0.032 4.577 4.550 -0.009 0.000 0.281 83 Y C 0.541 176.469 175.900 0.046 0.000 1.174 83 Y CA -0.209 57.909 58.100 0.029 0.000 1.295 83 Y CB -0.194 38.340 38.460 0.123 0.000 1.062 83 Y HN 0.101 nan 8.280 nan 0.000 0.522 84 N N 1.652 120.436 118.700 0.139 0.000 2.714 84 N HA -0.254 4.478 4.740 -0.014 0.000 0.252 84 N C -0.654 174.942 175.510 0.144 0.000 1.014 84 N CA 1.103 54.218 53.050 0.108 0.000 0.735 84 N CB -0.957 37.576 38.487 0.077 0.000 0.924 84 N HN 0.619 nan 8.380 nan 0.000 0.540 85 K N -1.760 118.749 120.400 0.181 0.000 3.146 85 K HA 0.329 4.640 4.320 -0.014 0.000 0.168 85 K C 1.000 177.738 176.600 0.230 0.000 1.075 85 K CA -0.092 56.315 56.287 0.201 0.000 0.843 85 K CB 0.191 32.827 32.500 0.228 0.000 1.002 85 K HN 0.147 nan 8.250 nan 0.000 0.597 86 S N 0.531 116.327 115.700 0.160 0.000 2.368 86 S HA -0.072 4.389 4.470 -0.014 0.000 0.224 86 S C 0.817 175.594 174.600 0.295 0.000 1.029 86 S CA 0.450 58.747 58.200 0.163 0.000 0.988 86 S CB -0.249 63.006 63.200 0.092 0.000 0.838 86 S HN 0.355 nan 8.310 nan 0.000 0.462 87 K N 2.488 123.005 120.400 0.194 0.000 2.355 87 K HA 0.463 4.775 4.320 -0.014 0.000 0.270 87 K C 0.957 177.599 176.600 0.070 0.000 1.003 87 K CA 0.977 57.340 56.287 0.127 0.000 0.957 87 K CB -0.037 32.505 32.500 0.070 0.000 0.939 87 K HN 0.613 nan 8.250 nan 0.000 0.482 88 G N 0.967 109.752 108.800 -0.024 0.000 2.728 88 G HA2 -0.238 3.714 3.960 -0.014 0.000 0.294 88 G HA3 -0.238 3.714 3.960 -0.014 0.000 0.294 88 G C -0.264 174.420 174.900 -0.359 0.000 1.342 88 G CA -0.235 44.770 45.100 -0.158 0.000 0.866 88 G HN 0.756 nan 8.290 nan 0.000 0.534 89 S N 0.093 115.575 115.700 -0.364 0.000 2.632 89 S HA 0.760 5.222 4.470 -0.014 0.000 0.267 89 S C -0.029 174.143 174.600 -0.713 0.000 1.276 89 S CA 0.012 57.994 58.200 -0.364 0.000 0.998 89 S CB 1.293 64.393 63.200 -0.167 0.000 0.953 89 S HN 1.011 nan 8.310 nan 0.000 0.547 90 H N -0.475 118.584 119.070 -0.017 0.000 2.928 90 H HA 0.597 5.149 4.556 -0.007 0.000 0.371 90 H C -0.776 174.531 175.328 -0.034 0.000 1.186 90 H CA -0.603 55.406 56.048 -0.065 0.000 1.134 90 H CB 1.988 31.785 29.762 0.058 0.000 1.824 90 H HN 0.737 nan 8.280 nan 0.000 0.554 91 T N 1.597 116.157 114.554 0.010 0.000 2.900 91 T HA 0.429 4.771 4.350 -0.014 0.000 0.295 91 T C -0.479 174.269 174.700 0.080 0.000 1.044 91 T CA -0.705 61.427 62.100 0.055 0.000 0.995 91 T CB 2.252 71.125 68.868 0.009 0.000 1.072 91 T HN 0.357 nan 8.240 nan 0.000 0.473 92 M N 2.322 122.012 119.600 0.149 0.000 2.395 92 M HA 0.531 5.003 4.480 -0.014 0.000 0.307 92 M C -1.497 174.916 176.300 0.190 0.000 1.091 92 M CA -0.161 55.161 55.300 0.037 0.000 0.919 92 M CB 1.862 34.270 32.600 -0.320 0.000 1.662 92 M HN 0.574 nan 8.290 nan 0.000 0.440 93 Q N 3.552 123.478 119.800 0.210 0.000 2.423 93 Q HA 0.761 5.092 4.340 -0.014 0.000 0.278 93 Q C -1.602 174.663 176.000 0.441 0.000 1.097 93 Q CA -0.743 55.305 55.803 0.407 0.000 0.809 93 Q CB 3.292 32.201 28.738 0.286 0.000 1.391 93 Q HN 0.832 nan 8.270 nan 0.000 0.428 94 M N 2.383 122.288 119.600 0.508 0.000 2.433 94 M HA 0.533 5.004 4.480 -0.014 0.000 0.290 94 M C -2.077 174.333 176.300 0.183 0.000 1.173 94 M CA -0.674 54.779 55.300 0.255 0.000 0.905 94 M CB 2.172 34.937 32.600 0.274 0.000 1.692 94 M HN 0.605 nan 8.290 nan 0.000 0.462 95 M N 6.071 125.710 119.600 0.064 0.000 2.190 95 M HA 0.526 4.998 4.480 -0.014 0.000 0.312 95 M C -2.084 174.266 176.300 0.082 0.000 0.990 95 M CA -0.308 54.942 55.300 -0.083 0.000 0.927 95 M CB 1.124 33.659 32.600 -0.109 0.000 1.571 95 M HN 0.763 nan 8.290 nan 0.000 0.427 96 F N 2.050 122.001 119.950 0.001 0.000 2.643 96 F HA 0.973 5.491 4.527 -0.015 0.000 0.314 96 F C -0.338 175.640 175.800 0.296 0.000 1.096 96 F CA -0.188 57.913 58.000 0.168 0.000 0.953 96 F CB 1.503 40.623 39.000 0.200 0.000 1.345 96 F HN 0.716 nan 8.300 nan 0.000 0.468 97 G N -0.538 108.603 108.800 0.569 0.000 2.367 97 G HA2 0.476 4.428 3.960 -0.014 0.000 0.272 97 G HA3 0.476 4.428 3.960 -0.014 0.000 0.272 97 G C -1.753 173.459 174.900 0.521 0.000 1.271 97 G CA -0.288 45.086 45.100 0.457 0.000 0.893 97 G HN 1.904 nan 8.290 nan 0.000 0.485 98 C N -1.219 118.330 119.300 0.414 0.000 3.288 98 C HA 0.904 5.356 4.460 -0.014 0.000 0.318 98 C C -1.622 173.574 174.990 0.343 0.000 1.356 98 C CA -1.093 58.150 59.018 0.375 0.000 1.359 98 C CB 1.607 29.495 27.740 0.246 0.000 1.688 98 C HN 0.819 nan 8.230 nan 0.000 0.467 99 D N 0.974 121.567 120.400 0.322 0.000 2.457 99 D HA 0.720 5.352 4.640 -0.014 0.000 0.240 99 D C -0.483 175.923 176.300 0.175 0.000 1.041 99 D CA -0.081 54.070 54.000 0.251 0.000 0.861 99 D CB 1.979 42.949 40.800 0.284 0.000 1.394 99 D HN 0.909 nan 8.370 nan 0.000 0.473 100 I N -1.478 119.188 120.570 0.159 0.000 2.474 100 I HA 0.615 4.776 4.170 -0.014 0.000 0.294 100 I C -1.280 174.906 176.117 0.116 0.000 1.005 100 I CA -0.898 60.476 61.300 0.124 0.000 1.113 100 I CB 1.263 39.326 38.000 0.105 0.000 1.289 100 I HN -0.016 nan 8.210 nan 0.000 0.436 101 L N 4.430 125.711 121.223 0.095 0.000 2.319 101 L HA 0.400 4.731 4.340 -0.014 0.000 0.267 101 L C 1.382 178.207 176.870 -0.075 0.000 1.011 101 L CA -0.310 54.572 54.840 0.070 0.000 0.818 101 L CB 1.765 43.981 42.059 0.261 0.000 1.316 101 L HN 0.813 nan 8.230 nan 0.000 0.432 102 E N -0.133 119.860 120.200 -0.345 0.000 2.204 102 E HA -0.232 4.110 4.350 -0.014 0.000 0.195 102 E C 0.439 176.909 176.600 -0.218 0.000 0.990 102 E CA 1.490 57.678 56.400 -0.352 0.000 0.821 102 E CB -0.201 29.152 29.700 -0.578 0.000 0.750 102 E HN 0.748 nan 8.360 nan 0.000 0.477 103 D N -0.071 120.243 120.400 -0.144 0.000 2.363 103 D HA 0.033 4.665 4.640 -0.014 0.000 0.226 103 D C 1.390 177.711 176.300 0.034 0.000 1.020 103 D CA 0.769 54.781 54.000 0.019 0.000 0.892 103 D CB 0.324 41.241 40.800 0.195 0.000 0.900 103 D HN 0.411 nan 8.370 nan 0.000 0.531 104 G N -0.238 108.573 108.800 0.018 0.000 2.194 104 G HA2 -0.261 3.691 3.960 -0.014 0.000 0.236 104 G HA3 -0.261 3.691 3.960 -0.014 0.000 0.236 104 G C 0.413 175.338 174.900 0.040 0.000 0.987 104 G CA 0.348 45.462 45.100 0.024 0.000 0.635 104 G HN 0.831 nan 8.290 nan 0.000 0.520 105 S N 0.137 115.877 115.700 0.066 0.000 2.693 105 S HA 0.843 5.304 4.470 -0.014 0.000 0.276 105 S C 0.299 174.942 174.600 0.071 0.000 1.192 105 S CA -0.131 58.109 58.200 0.066 0.000 0.994 105 S CB 2.027 65.273 63.200 0.077 0.000 1.012 105 S HN 1.578 nan 8.310 nan 0.000 0.550 106 I N -2.277 118.326 120.570 0.055 0.000 3.002 106 I HA 0.775 4.936 4.170 -0.014 0.000 0.310 106 I C -0.897 175.239 176.117 0.032 0.000 1.087 106 I CA -1.339 59.996 61.300 0.058 0.000 1.017 106 I CB 2.006 40.035 38.000 0.047 0.000 1.226 106 I HN 0.436 nan 8.210 nan 0.000 0.443 107 R N 1.984 122.501 120.500 0.029 0.000 2.795 107 R HA 0.737 5.068 4.340 -0.014 0.000 0.275 107 R C -0.692 175.506 176.300 -0.170 0.000 0.981 107 R CA -0.885 55.149 56.100 -0.110 0.000 0.917 107 R CB 2.017 32.247 30.300 -0.118 0.000 1.202 107 R HN 1.040 nan 8.270 nan 0.000 0.469 108 G N 0.987 109.575 108.800 -0.353 0.000 2.524 108 G HA2 0.677 4.629 3.960 -0.014 0.000 0.310 108 G HA3 0.677 4.629 3.960 -0.014 0.000 0.310 108 G C -1.624 172.982 174.900 -0.490 0.000 1.279 108 G CA -0.295 44.676 45.100 -0.214 0.000 0.974 108 G HN 0.326 nan 8.290 nan 0.000 0.484 109 Y N 0.083 120.504 120.300 0.201 0.000 2.477 109 Y HA 0.599 5.141 4.550 -0.013 0.000 0.347 109 Y C -0.694 175.357 175.900 0.252 0.000 0.981 109 Y CA -0.952 57.254 58.100 0.176 0.000 1.033 109 Y CB 3.245 41.785 38.460 0.133 0.000 1.245 109 Y HN 0.492 nan 8.280 nan 0.000 0.455 110 D N 2.595 123.194 120.400 0.332 0.000 2.333 110 D HA 0.173 4.804 4.640 -0.014 0.000 0.225 110 D C -1.577 174.838 176.300 0.191 0.000 1.345 110 D CA -0.405 53.740 54.000 0.243 0.000 0.971 110 D CB 0.812 41.767 40.800 0.258 0.000 1.451 110 D HN 0.701 nan 8.370 nan 0.000 0.561 111 Q N 1.650 121.509 119.800 0.099 0.000 2.416 111 Q HA 0.607 4.938 4.340 -0.014 0.000 0.281 111 Q C -1.342 174.695 176.000 0.062 0.000 1.067 111 Q CA -0.947 54.959 55.803 0.171 0.000 0.809 111 Q CB 2.066 30.923 28.738 0.199 0.000 1.418 111 Q HN 0.314 nan 8.270 nan 0.000 0.411 112 Y N -0.376 120.085 120.300 0.269 0.000 2.536 112 Y HA 0.824 5.364 4.550 -0.015 0.000 0.347 112 Y C -0.526 175.557 175.900 0.305 0.000 1.000 112 Y CA -0.909 57.375 58.100 0.306 0.000 1.051 112 Y CB 2.821 41.519 38.460 0.397 0.000 1.259 112 Y HN 0.892 nan 8.280 nan 0.000 0.468 113 A N 2.141 125.215 122.820 0.423 0.000 2.449 113 A HA 0.745 5.057 4.320 -0.014 0.000 0.302 113 A C -2.280 175.447 177.584 0.237 0.000 1.048 113 A CA -0.570 51.657 52.037 0.316 0.000 0.708 113 A CB 1.149 20.276 19.000 0.212 0.000 1.274 113 A HN 0.584 nan 8.150 nan 0.000 0.410 114 F N 1.653 121.606 119.950 0.006 0.000 2.493 114 F HA 0.541 5.066 4.527 -0.004 0.000 0.329 114 F C -0.139 175.606 175.800 -0.092 0.000 1.126 114 F CA -0.740 57.176 58.000 -0.139 0.000 0.937 114 F CB 1.294 40.093 39.000 -0.335 0.000 1.146 114 F HN 0.735 nan 8.300 nan 0.000 0.442 115 D N 4.396 124.284 120.400 -0.854 0.000 2.751 115 D HA -0.171 4.461 4.640 -0.014 0.000 0.233 115 D C 1.217 177.348 176.300 -0.281 0.000 1.149 115 D CA 1.855 55.478 54.000 -0.629 0.000 0.682 115 D CB -1.205 39.090 40.800 -0.843 0.000 1.068 115 D HN 1.323 nan 8.370 nan 0.000 0.429 116 G N -0.838 107.878 108.800 -0.141 0.000 2.162 116 G HA2 -0.377 3.575 3.960 -0.014 0.000 0.260 116 G HA3 -0.377 3.575 3.960 -0.014 0.000 0.260 116 G C 0.345 175.241 174.900 -0.005 0.000 0.976 116 G CA 0.530 45.606 45.100 -0.040 0.000 0.655 116 G HN 0.551 nan 8.290 nan 0.000 0.533 117 R N 0.382 120.877 120.500 -0.007 0.000 2.740 117 R HA 0.381 4.713 4.340 -0.014 0.000 0.282 117 R C -0.555 175.826 176.300 0.135 0.000 0.969 117 R CA -1.032 55.096 56.100 0.045 0.000 0.918 117 R CB 1.056 31.361 30.300 0.008 0.000 1.175 117 R HN 0.165 nan 8.270 nan 0.000 0.464 118 D N 1.705 122.193 120.400 0.147 0.000 2.548 118 D HA -0.132 4.499 4.640 -0.014 0.000 0.231 118 D C 0.023 176.496 176.300 0.288 0.000 1.142 118 D CA 1.088 55.209 54.000 0.202 0.000 0.866 118 D CB 0.598 41.486 40.800 0.146 0.000 1.190 118 D HN 0.366 nan 8.370 nan 0.000 0.469 119 F N 1.949 121.994 119.950 0.159 0.000 2.423 119 F HA 0.292 4.811 4.527 -0.013 0.000 0.269 119 F C -0.598 175.251 175.800 0.082 0.000 0.880 119 F CA 0.018 58.101 58.000 0.140 0.000 1.134 119 F CB 0.373 39.468 39.000 0.159 0.000 1.143 119 F HN 0.301 nan 8.300 nan 0.000 0.802 120 L N 0.401 121.657 121.223 0.055 0.000 2.518 120 L HA 0.790 5.122 4.340 -0.014 0.000 0.257 120 L C -1.621 175.431 176.870 0.303 0.000 0.980 120 L CA -0.407 54.405 54.840 -0.047 0.000 0.837 120 L CB 1.912 43.759 42.059 -0.353 0.000 1.410 120 L HN 0.294 nan 8.230 nan 0.000 0.410 121 A N 2.187 125.180 122.820 0.288 0.000 2.515 121 A HA 0.830 5.142 4.320 -0.014 0.000 0.296 121 A C -2.027 175.802 177.584 0.409 0.000 1.094 121 A CA -0.402 51.843 52.037 0.348 0.000 0.718 121 A CB 1.398 20.523 19.000 0.210 0.000 1.307 121 A HN 0.687 nan 8.150 nan 0.000 0.408 122 F N 1.086 121.137 119.950 0.169 0.000 2.529 122 F HA 0.607 5.126 4.527 -0.015 0.000 0.320 122 F C -0.914 174.851 175.800 -0.057 0.000 1.118 122 F CA -0.812 57.164 58.000 -0.040 0.000 0.915 122 F CB 1.859 40.828 39.000 -0.052 0.000 1.161 122 F HN 0.568 nan 8.300 nan 0.000 0.445 123 D N 6.428 126.296 120.400 -0.887 0.000 2.392 123 D HA 0.179 4.811 4.640 -0.014 0.000 0.228 123 D C 1.127 176.788 176.300 -1.066 0.000 1.074 123 D CA -0.286 53.295 54.000 -0.698 0.000 0.838 123 D CB 1.208 41.773 40.800 -0.391 0.000 1.067 123 D HN 0.768 nan 8.370 nan 0.000 0.511 124 M N 2.832 121.999 119.600 -0.721 0.000 2.082 124 M HA -0.205 4.267 4.480 -0.014 0.000 0.258 124 M C 0.674 176.819 176.300 -0.259 0.000 1.069 124 M CA 1.766 56.831 55.300 -0.391 0.000 1.102 124 M CB 0.120 32.657 32.600 -0.104 0.000 1.336 124 M HN 0.420 nan 8.290 nan 0.000 0.404 125 D N -0.269 119.996 120.400 -0.226 0.000 2.117 125 D HA -0.127 4.504 4.640 -0.014 0.000 0.197 125 D C 1.954 178.178 176.300 -0.127 0.000 0.987 125 D CA 2.169 56.087 54.000 -0.137 0.000 0.829 125 D CB -0.283 40.448 40.800 -0.115 0.000 0.961 125 D HN 0.568 nan 8.370 nan 0.000 0.460 126 T N -2.823 111.621 114.554 -0.183 0.000 3.081 126 T HA 0.119 4.461 4.350 -0.014 0.000 0.250 126 T C 1.129 175.747 174.700 -0.136 0.000 1.100 126 T CA -0.091 61.928 62.100 -0.136 0.000 1.038 126 T CB -0.139 68.654 68.868 -0.124 0.000 0.962 126 T HN 0.062 nan 8.240 nan 0.000 0.516 127 M N 2.383 121.836 119.600 -0.244 0.000 2.302 127 M HA -0.156 4.316 4.480 -0.014 0.000 0.200 127 M C -0.116 176.130 176.300 -0.088 0.000 0.366 127 M CA 0.794 56.013 55.300 -0.137 0.000 0.440 127 M CB -2.097 30.581 32.600 0.130 0.000 1.475 127 M HN 0.717 nan 8.290 nan 0.000 0.905 128 T N -2.847 111.512 114.554 -0.324 0.000 2.916 128 T HA 0.840 5.182 4.350 -0.014 0.000 0.292 128 T C -0.461 174.068 174.700 -0.285 0.000 1.064 128 T CA -0.893 61.109 62.100 -0.164 0.000 1.011 128 T CB 1.848 70.689 68.868 -0.044 0.000 1.152 128 T HN 0.131 nan 8.240 nan 0.000 0.510 129 F N 0.288 120.350 119.950 0.186 0.000 2.470 129 F HA 0.664 5.182 4.527 -0.015 0.000 0.329 129 F C 0.803 176.631 175.800 0.047 0.000 1.072 129 F CA -0.649 57.455 58.000 0.172 0.000 0.989 129 F CB 2.311 41.407 39.000 0.159 0.000 1.193 129 F HN 0.581 nan 8.300 nan 0.000 0.481 130 T N 1.602 116.291 114.554 0.224 0.000 2.879 130 T HA 0.690 5.031 4.350 -0.014 0.000 0.290 130 T C -0.688 174.025 174.700 0.021 0.000 0.993 130 T CA -0.662 61.492 62.100 0.090 0.000 0.975 130 T CB 1.426 70.332 68.868 0.062 0.000 0.981 130 T HN 0.734 nan 8.240 nan 0.000 0.439 131 A N 1.711 124.494 122.820 -0.061 0.000 2.303 131 A HA 0.811 5.122 4.320 -0.014 0.000 0.317 131 A C 1.245 178.768 177.584 -0.101 0.000 1.149 131 A CA -0.433 51.498 52.037 -0.176 0.000 0.822 131 A CB 0.626 19.478 19.000 -0.247 0.000 1.131 131 A HN 0.986 nan 8.150 nan 0.000 0.493 132 A N 0.988 123.745 122.820 -0.105 0.000 2.123 132 A HA 0.402 4.714 4.320 -0.014 0.000 0.214 132 A C 0.409 178.005 177.584 0.019 0.000 1.152 132 A CA 1.468 53.504 52.037 -0.002 0.000 0.728 132 A CB -0.443 18.595 19.000 0.064 0.000 0.814 132 A HN 1.037 nan 8.150 nan 0.000 0.464 133 D N -5.093 115.299 120.400 -0.012 0.000 2.725 133 D HA 0.328 4.960 4.640 -0.014 0.000 0.292 133 D C -2.882 173.388 176.300 -0.049 0.000 1.288 133 D CA -1.098 52.914 54.000 0.020 0.000 0.784 133 D CB 0.261 41.140 40.800 0.132 0.000 1.308 133 D HN -0.227 nan 8.370 nan 0.000 0.429 134 P HA -0.001 nan 4.420 nan 0.000 0.226 134 P C 1.208 178.415 177.300 -0.154 0.000 1.153 134 P CA 0.444 63.489 63.100 -0.091 0.000 0.777 134 P CB 0.285 31.948 31.700 -0.061 0.000 0.794 135 V N 0.205 120.003 119.914 -0.194 0.000 2.346 135 V HA -0.158 3.954 4.120 -0.014 0.000 0.244 135 V C 2.422 178.315 176.094 -0.334 0.000 1.037 135 V CA 2.073 64.158 62.300 -0.358 0.000 1.029 135 V CB -1.614 29.745 31.823 -0.773 0.000 0.663 135 V HN 0.079 nan 8.190 nan 0.000 0.454 136 A N -0.034 122.617 122.820 -0.282 0.000 2.019 136 A HA -0.248 4.063 4.320 -0.014 0.000 0.219 136 A C 2.121 179.383 177.584 -0.537 0.000 1.164 136 A CA 1.916 53.614 52.037 -0.565 0.000 0.644 136 A CB -0.498 18.020 19.000 -0.804 0.000 0.805 136 A HN 0.559 nan 8.150 nan 0.000 0.449 137 E N 0.330 120.323 120.200 -0.344 0.000 2.160 137 E HA -0.166 4.176 4.350 -0.014 0.000 0.195 137 E C 1.567 177.985 176.600 -0.303 0.000 0.991 137 E CA 1.298 57.528 56.400 -0.285 0.000 0.810 137 E CB -0.436 29.155 29.700 -0.181 0.000 0.742 137 E HN 0.694 nan 8.360 nan 0.000 0.466 138 I N -0.214 120.176 120.570 -0.300 0.000 2.179 138 I HA -0.286 3.876 4.170 -0.014 0.000 0.242 138 I C 2.210 178.103 176.117 -0.374 0.000 1.088 138 I CA 1.577 62.710 61.300 -0.277 0.000 1.357 138 I CB -0.450 37.406 38.000 -0.240 0.000 1.051 138 I HN 0.127 nan 8.210 nan 0.000 0.409 139 T N 0.489 114.737 114.554 -0.510 0.000 2.708 139 T HA -0.231 4.110 4.350 -0.014 0.000 0.266 139 T C 1.908 175.992 174.700 -1.025 0.000 1.037 139 T CA 1.576 63.187 62.100 -0.815 0.000 1.146 139 T CB -0.211 68.117 68.868 -0.901 0.000 0.865 139 T HN 0.317 nan 8.240 nan 0.000 0.435 140 K N 1.032 120.943 120.400 -0.815 0.000 2.032 140 K HA -0.140 4.172 4.320 -0.014 0.000 0.209 140 K C 2.457 178.796 176.600 -0.435 0.000 1.048 140 K CA 1.345 57.234 56.287 -0.664 0.000 0.927 140 K CB -0.076 32.200 32.500 -0.373 0.000 0.712 140 K HN 0.194 nan 8.250 nan 0.000 0.441 141 R N 0.045 120.360 120.500 -0.307 0.000 2.092 141 R HA -0.041 4.291 4.340 -0.014 0.000 0.231 141 R C 2.559 178.772 176.300 -0.144 0.000 1.119 141 R CA 1.369 57.368 56.100 -0.168 0.000 0.970 141 R CB -0.149 30.071 30.300 -0.133 0.000 0.864 141 R HN 0.252 nan 8.270 nan 0.000 0.440 142 R N -0.492 119.883 120.500 -0.209 0.000 2.075 142 R HA -0.132 4.199 4.340 -0.014 0.000 0.232 142 R C 1.947 178.240 176.300 -0.011 0.000 1.126 142 R CA 1.274 57.309 56.100 -0.107 0.000 0.963 142 R CB -0.132 30.093 30.300 -0.126 0.000 0.858 142 R HN 0.259 nan 8.270 nan 0.000 0.435 143 W N 1.774 122.783 121.300 -0.485 0.000 2.388 143 W HA -0.113 4.538 4.660 -0.015 0.000 0.294 143 W C 2.173 178.559 176.519 -0.223 0.000 1.212 143 W CA 1.023 57.970 57.345 -0.664 0.000 1.271 143 W CB -0.728 27.980 29.460 -1.253 0.000 1.126 143 W HN 0.292 nan 8.180 nan 0.000 0.535 144 E N -1.019 119.201 120.200 0.033 0.000 2.106 144 E HA -0.155 4.187 4.350 -0.014 0.000 0.192 144 E C 1.648 178.354 176.600 0.176 0.000 0.984 144 E CA 1.889 58.422 56.400 0.222 0.000 0.806 144 E CB -1.009 28.842 29.700 0.251 0.000 0.750 144 E HN 0.012 nan 8.360 nan 0.000 0.458 145 T N 1.113 115.729 114.554 0.103 0.000 2.867 145 T HA -0.081 4.261 4.350 -0.014 0.000 0.268 145 T C 1.582 176.347 174.700 0.107 0.000 1.057 145 T CA 1.128 63.279 62.100 0.085 0.000 1.136 145 T CB -0.068 68.826 68.868 0.043 0.000 0.874 145 T HN 0.222 nan 8.240 nan 0.000 0.466 146 E N 0.233 120.525 120.200 0.153 0.000 2.150 146 E HA -0.030 4.312 4.350 -0.014 0.000 0.193 146 E C 2.118 178.808 176.600 0.149 0.000 0.985 146 E CA 0.842 57.342 56.400 0.166 0.000 0.814 146 E CB -0.268 29.604 29.700 0.287 0.000 0.752 146 E HN 0.607 nan 8.360 nan 0.000 0.466 147 G N 0.784 109.706 108.800 0.203 0.000 2.347 147 G HA2 -0.416 3.536 3.960 -0.014 0.000 0.247 147 G HA3 -0.416 3.536 3.960 -0.014 0.000 0.247 147 G C 1.428 176.413 174.900 0.142 0.000 1.037 147 G CA 1.383 46.585 45.100 0.170 0.000 0.622 147 G HN 0.454 nan 8.290 nan 0.000 0.521 148 T N -2.065 112.532 114.554 0.072 0.000 2.857 148 T HA 0.034 4.376 4.350 -0.014 0.000 0.266 148 T C 1.957 176.588 174.700 -0.115 0.000 1.048 148 T CA 1.784 63.826 62.100 -0.097 0.000 1.139 148 T CB -0.369 68.336 68.868 -0.272 0.000 0.874 148 T HN 0.491 nan 8.240 nan 0.000 0.455 149 Y N 2.223 122.510 120.300 -0.021 0.000 2.128 149 Y HA 0.096 4.637 4.550 -0.014 0.000 0.284 149 Y C 3.165 179.099 175.900 0.056 0.000 1.154 149 Y CA 0.953 59.044 58.100 -0.015 0.000 1.149 149 Y CB -0.898 37.455 38.460 -0.178 0.000 0.976 149 Y HN 0.327 nan 8.280 nan 0.000 0.505 150 A N 0.219 123.212 122.820 0.288 0.000 1.902 150 A HA -0.194 4.118 4.320 -0.014 0.000 0.217 150 A C 2.102 179.773 177.584 0.144 0.000 1.181 150 A CA 1.773 53.892 52.037 0.136 0.000 0.623 150 A CB -0.549 18.661 19.000 0.350 0.000 0.818 150 A HN 0.483 nan 8.150 nan 0.000 0.443 151 E N -0.757 119.511 120.200 0.113 0.000 2.051 151 E HA -0.225 4.117 4.350 -0.014 0.000 0.192 151 E C 2.306 178.913 176.600 0.013 0.000 0.991 151 E CA 1.299 57.738 56.400 0.065 0.000 0.799 151 E CB -0.209 29.499 29.700 0.013 0.000 0.748 151 E HN 0.614 nan 8.360 nan 0.000 0.449 152 R N -0.039 120.421 120.500 -0.067 0.000 2.081 152 R HA -0.165 4.166 4.340 -0.014 0.000 0.235 152 R C 1.892 178.017 176.300 -0.293 0.000 1.131 152 R CA 1.667 57.642 56.100 -0.209 0.000 0.960 152 R CB -0.165 29.948 30.300 -0.313 0.000 0.856 152 R HN 0.173 nan 8.270 nan 0.000 0.436 153 W N 0.387 121.595 121.300 -0.154 0.000 2.576 153 W HA 0.043 4.695 4.660 -0.013 0.000 0.270 153 W C 2.149 178.720 176.519 0.088 0.000 1.255 153 W CA 0.520 57.774 57.345 -0.151 0.000 1.314 153 W CB 0.032 29.227 29.460 -0.441 0.000 1.101 153 W HN 0.057 nan 8.180 nan 0.000 0.595 154 K N 0.038 120.632 120.400 0.323 0.000 2.057 154 K HA -0.250 4.061 4.320 -0.014 0.000 0.207 154 K C 2.013 178.715 176.600 0.170 0.000 1.049 154 K CA 1.897 58.368 56.287 0.306 0.000 0.931 154 K CB -0.965 31.689 32.500 0.257 0.000 0.714 154 K HN 0.247 nan 8.250 nan 0.000 0.440 155 H N -0.431 118.641 119.070 0.003 0.000 2.357 155 H HA -0.084 4.463 4.556 -0.014 0.000 0.301 155 H C 1.627 176.901 175.328 -0.089 0.000 1.082 155 H CA 1.857 57.871 56.048 -0.055 0.000 1.342 155 H CB 0.258 29.955 29.762 -0.109 0.000 1.389 155 H HN 0.302 nan 8.280 nan 0.000 0.511 156 E N 0.712 120.789 120.200 -0.206 0.000 2.085 156 E HA -0.113 4.228 4.350 -0.014 0.000 0.194 156 E C 2.614 179.165 176.600 -0.081 0.000 0.994 156 E CA 1.225 57.432 56.400 -0.321 0.000 0.801 156 E CB -0.234 29.005 29.700 -0.768 0.000 0.743 156 E HN 0.518 nan 8.360 nan 0.000 0.453 157 L N -1.607 119.673 121.223 0.095 0.000 2.127 157 L HA 0.135 4.466 4.340 -0.014 0.000 0.203 157 L C 2.340 179.278 176.870 0.113 0.000 1.080 157 L CA 1.050 56.023 54.840 0.220 0.000 0.768 157 L CB -0.380 41.879 42.059 0.333 0.000 0.924 157 L HN 0.232 nan 8.230 nan 0.000 0.444 158 G N -1.657 107.177 108.800 0.056 0.000 2.838 158 G HA2 -0.001 3.950 3.960 -0.014 0.000 0.210 158 G HA3 -0.001 3.950 3.960 -0.014 0.000 0.210 158 G C 1.309 176.188 174.900 -0.035 0.000 1.153 158 G CA 0.714 45.829 45.100 0.025 0.000 0.778 158 G HN 0.229 nan 8.290 nan 0.000 0.539 159 T N -0.379 114.093 114.554 -0.136 0.000 3.238 159 T HA 0.068 4.409 4.350 -0.014 0.000 0.242 159 T C 2.418 176.986 174.700 -0.220 0.000 0.980 159 T CA 0.555 62.529 62.100 -0.209 0.000 1.235 159 T CB -0.073 68.586 68.868 -0.347 0.000 1.069 159 T HN -0.068 nan 8.240 nan 0.000 0.407 160 V N 1.413 121.132 119.914 -0.325 0.000 2.270 160 V HA -0.169 3.943 4.120 -0.014 0.000 0.245 160 V C 2.798 178.855 176.094 -0.063 0.000 1.043 160 V CA 1.499 63.675 62.300 -0.206 0.000 1.014 160 V CB -0.735 30.948 31.823 -0.234 0.000 0.645 160 V HN 0.603 nan 8.190 nan 0.000 0.447 161 C N -0.542 118.774 119.300 0.027 0.000 2.429 161 C HA -0.115 4.337 4.460 -0.014 0.000 0.277 161 C C 2.826 177.859 174.990 0.072 0.000 1.262 161 C CA 1.061 60.172 59.018 0.156 0.000 1.733 161 C CB -0.739 27.174 27.740 0.289 0.000 2.010 161 C HN 0.440 nan 8.230 nan 0.000 0.483 162 V N 0.248 120.180 119.914 0.030 0.000 2.427 162 V HA -0.259 3.853 4.120 -0.014 0.000 0.248 162 V C 2.459 178.519 176.094 -0.057 0.000 1.051 162 V CA 2.183 64.487 62.300 0.006 0.000 1.048 162 V CB -0.770 31.059 31.823 0.010 0.000 0.666 162 V HN 0.641 nan 8.190 nan 0.000 0.456 163 Q N -0.029 119.719 119.800 -0.086 0.000 2.084 163 Q HA -0.240 4.092 4.340 -0.014 0.000 0.202 163 Q C 2.106 177.969 176.000 -0.227 0.000 0.978 163 Q CA 1.967 57.690 55.803 -0.133 0.000 0.844 163 Q CB -0.093 28.572 28.738 -0.120 0.000 0.898 163 Q HN 0.620 nan 8.270 nan 0.000 0.426 164 N N 0.562 119.121 118.700 -0.236 0.000 2.188 164 N HA -0.143 4.588 4.740 -0.014 0.000 0.184 164 N C 1.730 176.854 175.510 -0.643 0.000 1.018 164 N CA 0.798 53.555 53.050 -0.489 0.000 0.858 164 N CB -0.328 38.008 38.487 -0.251 0.000 0.989 164 N HN 0.237 nan 8.380 nan 0.000 0.426 165 L N 1.851 122.920 121.223 -0.256 0.000 2.017 165 L HA -0.084 4.248 4.340 -0.014 0.000 0.208 165 L C 2.095 178.849 176.870 -0.194 0.000 1.073 165 L CA 1.583 56.336 54.840 -0.144 0.000 0.745 165 L CB -0.497 41.557 42.059 -0.008 0.000 0.894 165 L HN -0.008 nan 8.230 nan 0.000 0.432 166 R N -0.799 119.589 120.500 -0.187 0.000 2.091 166 R HA -0.176 4.156 4.340 -0.014 0.000 0.238 166 R C 2.468 178.620 176.300 -0.247 0.000 1.136 166 R CA 1.620 57.618 56.100 -0.170 0.000 0.959 166 R CB -0.546 29.681 30.300 -0.122 0.000 0.856 166 R HN 0.402 nan 8.270 nan 0.000 0.437 167 R N 0.303 120.557 120.500 -0.409 0.000 2.083 167 R HA -0.188 4.144 4.340 -0.014 0.000 0.237 167 R C 1.679 177.651 176.300 -0.548 0.000 1.137 167 R CA 1.736 57.477 56.100 -0.600 0.000 0.951 167 R CB -0.251 29.540 30.300 -0.848 0.000 0.851 167 R HN 0.234 nan 8.270 nan 0.000 0.434 168 Y N 0.940 121.032 120.300 -0.348 0.000 2.314 168 Y HA -0.072 4.470 4.550 -0.013 0.000 0.293 168 Y C 2.228 178.037 175.900 -0.152 0.000 1.129 168 Y CA 0.614 58.556 58.100 -0.264 0.000 1.201 168 Y CB -0.530 37.700 38.460 -0.384 0.000 0.999 168 Y HN 0.033 nan 8.280 nan 0.000 0.541 169 L N -0.374 120.822 121.223 -0.046 0.000 2.046 169 L HA -0.217 4.115 4.340 -0.014 0.000 0.208 169 L C 2.488 179.337 176.870 -0.035 0.000 1.077 169 L CA 1.767 56.550 54.840 -0.095 0.000 0.747 169 L CB -0.340 41.589 42.059 -0.217 0.000 0.896 169 L HN 0.134 nan 8.230 nan 0.000 0.432 170 E N -0.319 119.872 120.200 -0.015 0.000 2.028 170 E HA -0.182 4.160 4.350 -0.014 0.000 0.190 170 E C 2.115 178.822 176.600 0.177 0.000 0.984 170 E CA 1.472 57.912 56.400 0.066 0.000 0.800 170 E CB -0.127 29.619 29.700 0.075 0.000 0.758 170 E HN 0.483 nan 8.360 nan 0.000 0.448 171 H N -1.582 117.497 119.070 0.014 0.000 2.423 171 H HA 0.011 4.558 4.556 -0.014 0.000 0.297 171 H C 1.267 176.629 175.328 0.057 0.000 1.075 171 H CA 0.670 56.747 56.048 0.048 0.000 1.342 171 H CB 0.228 30.047 29.762 0.094 0.000 1.395 171 H HN 0.281 nan 8.280 nan 0.000 0.530 172 G N 0.908 109.822 108.800 0.190 0.000 3.371 172 G HA2 -0.038 3.913 3.960 -0.014 0.000 0.248 172 G HA3 -0.038 3.913 3.960 -0.014 0.000 0.248 172 G C 1.419 176.364 174.900 0.076 0.000 1.161 172 G CA -0.267 44.904 45.100 0.118 0.000 0.796 172 G HN 0.419 nan 8.290 nan 0.000 0.539 173 K N 0.194 120.634 120.400 0.067 0.000 2.103 173 K HA 0.080 4.391 4.320 -0.014 0.000 0.207 173 K C 2.427 179.060 176.600 0.055 0.000 1.048 173 K CA 1.411 57.727 56.287 0.049 0.000 0.930 173 K CB -0.323 32.200 32.500 0.038 0.000 0.716 173 K HN 0.066 nan 8.250 nan 0.000 0.444 174 A N 1.713 124.561 122.820 0.046 0.000 1.877 174 A HA -0.023 4.288 4.320 -0.014 0.000 0.216 174 A C 2.537 180.145 177.584 0.039 0.000 1.186 174 A CA 1.857 53.918 52.037 0.040 0.000 0.620 174 A CB -0.938 18.077 19.000 0.025 0.000 0.822 174 A HN 0.509 nan 8.150 nan 0.000 0.443 175 A N -0.601 122.233 122.820 0.022 0.000 1.929 175 A HA 0.087 4.399 4.320 -0.014 0.000 0.216 175 A C 2.124 179.716 177.584 0.014 0.000 1.176 175 A CA 1.313 53.336 52.037 -0.024 0.000 0.628 175 A CB -0.507 18.461 19.000 -0.052 0.000 0.816 175 A HN 0.451 nan 8.150 nan 0.000 0.444 176 L N -1.019 120.261 121.223 0.096 0.000 2.217 176 L HA -0.081 4.250 4.340 -0.014 0.000 0.211 176 L C 2.215 179.253 176.870 0.280 0.000 1.107 176 L CA 1.194 56.163 54.840 0.214 0.000 0.783 176 L CB -0.189 41.966 42.059 0.160 0.000 0.919 176 L HN 0.294 nan 8.230 nan 0.000 0.442 177 K N 0.244 120.754 120.400 0.184 0.000 2.361 177 K HA 0.055 4.367 4.320 -0.014 0.000 0.194 177 K C 0.524 177.233 176.600 0.182 0.000 1.032 177 K CA -0.211 56.177 56.287 0.169 0.000 1.048 177 K CB 0.266 32.832 32.500 0.110 0.000 0.842 177 K HN 0.318 nan 8.250 nan 0.000 0.526 178 R N 1.672 122.286 120.500 0.190 0.000 2.543 178 R HA 0.152 4.484 4.340 -0.014 0.000 0.277 178 R C -0.492 175.989 176.300 0.302 0.000 1.074 178 R CA -0.312 55.898 56.100 0.184 0.000 1.076 178 R CB 0.558 30.926 30.300 0.114 0.000 0.993 178 R HN -0.225 nan 8.270 nan 0.000 0.459 179 R N 2.817 123.461 120.500 0.240 0.000 2.338 179 R HA 0.362 4.694 4.340 -0.014 0.000 0.317 179 R C -1.008 175.457 176.300 0.276 0.000 0.968 179 R CA -0.954 55.313 56.100 0.278 0.000 0.849 179 R CB 2.013 32.424 30.300 0.186 0.000 1.128 179 R HN 0.476 nan 8.270 nan 0.000 0.448 180 V N 3.834 123.961 119.914 0.355 0.000 2.444 180 V HA 0.252 4.364 4.120 -0.014 0.000 0.294 180 V C 0.259 176.509 176.094 0.261 0.000 1.022 180 V CA -0.902 61.558 62.300 0.267 0.000 0.850 180 V CB 1.827 33.794 31.823 0.241 0.000 0.992 180 V HN 0.599 nan 8.190 nan 0.000 0.426 181 Q N 5.756 125.670 119.800 0.191 0.000 2.373 181 Q HA 0.279 4.611 4.340 -0.014 0.000 0.255 181 Q C -2.255 173.810 176.000 0.108 0.000 0.980 181 Q CA -1.534 54.359 55.803 0.150 0.000 0.882 181 Q CB 1.045 29.868 28.738 0.141 0.000 1.249 181 Q HN 0.478 nan 8.270 nan 0.000 0.438 182 P HA -0.018 nan 4.420 nan 0.000 0.271 182 P C -1.081 176.261 177.300 0.069 0.000 1.216 182 P CA 0.163 63.309 63.100 0.078 0.000 0.776 182 P CB 0.634 32.273 31.700 -0.100 0.000 0.881 183 E N 1.271 121.531 120.200 0.101 0.000 2.115 183 E HA 0.324 4.666 4.350 -0.014 0.000 0.282 183 E C -0.581 176.041 176.600 0.036 0.000 0.987 183 E CA -0.821 55.618 56.400 0.065 0.000 0.797 183 E CB 1.147 30.882 29.700 0.058 0.000 1.086 183 E HN 0.193 nan 8.360 nan 0.000 0.397 184 V N 4.657 124.491 119.914 -0.133 0.000 2.435 184 V HA 0.403 4.515 4.120 -0.014 0.000 0.290 184 V C 0.082 176.064 176.094 -0.186 0.000 1.030 184 V CA -0.762 61.334 62.300 -0.340 0.000 0.881 184 V CB 1.296 32.423 31.823 -1.159 0.000 0.983 184 V HN 0.557 nan 8.190 nan 0.000 0.445 185 R N 3.047 123.545 120.500 -0.004 0.000 2.686 185 R HA 0.684 5.016 4.340 -0.014 0.000 0.286 185 R C -1.309 175.105 176.300 0.190 0.000 0.969 185 R CA -0.720 55.451 56.100 0.118 0.000 0.898 185 R CB 2.234 32.636 30.300 0.170 0.000 1.183 185 R HN 0.459 nan 8.270 nan 0.000 0.456 186 V N 3.070 123.154 119.914 0.284 0.000 2.435 186 V HA 0.477 4.589 4.120 -0.014 0.000 0.290 186 V C -0.387 175.995 176.094 0.480 0.000 1.030 186 V CA -0.766 61.757 62.300 0.372 0.000 0.881 186 V CB 2.098 34.166 31.823 0.410 0.000 0.983 186 V HN 0.630 nan 8.190 nan 0.000 0.445 187 W N 3.630 124.929 121.300 -0.002 0.000 2.936 187 W HA 0.749 5.401 4.660 -0.014 0.000 0.338 187 W C -0.415 175.552 176.519 -0.920 0.000 1.121 187 W CA -0.748 56.402 57.345 -0.325 0.000 1.209 187 W CB 2.471 31.859 29.460 -0.119 0.000 1.420 187 W HN 0.736 nan 8.180 nan 0.000 0.516 188 G N 3.410 110.588 108.800 -2.704 0.000 2.495 188 G HA2 0.523 4.474 3.960 -0.014 0.000 0.318 188 G HA3 0.523 4.474 3.960 -0.014 0.000 0.318 188 G C -2.013 172.068 174.900 -1.364 0.000 1.257 188 G CA -0.753 43.124 45.100 -2.037 0.000 0.962 188 G HN 0.347 nan 8.290 nan 0.000 0.483 189 K N 1.225 121.220 120.400 -0.675 0.000 2.507 189 K HA 0.380 4.691 4.320 -0.014 0.000 0.251 189 K C -1.189 175.279 176.600 -0.219 0.000 0.943 189 K CA -0.605 55.493 56.287 -0.314 0.000 0.794 189 K CB 2.528 34.983 32.500 -0.075 0.000 1.188 189 K HN 0.535 nan 8.250 nan 0.000 0.428 190 E N 2.747 122.862 120.200 -0.141 0.000 2.191 190 E HA 0.621 4.962 4.350 -0.014 0.000 0.278 190 E C -1.689 174.874 176.600 -0.062 0.000 0.972 190 E CA -0.749 55.590 56.400 -0.102 0.000 0.804 190 E CB 1.622 31.279 29.700 -0.073 0.000 1.110 190 E HN 0.654 nan 8.360 nan 0.000 0.394 191 A N 4.035 126.818 122.820 -0.062 0.000 2.488 191 A HA 0.387 4.699 4.320 -0.014 0.000 0.295 191 A C -0.567 176.991 177.584 -0.044 0.000 1.045 191 A CA -0.443 51.569 52.037 -0.042 0.000 0.703 191 A CB 1.231 20.209 19.000 -0.036 0.000 1.271 191 A HN 0.808 nan 8.150 nan 0.000 0.400 192 D N 1.124 121.505 120.400 -0.032 0.000 2.837 192 D HA -0.116 4.515 4.640 -0.014 0.000 0.230 192 D C 1.244 177.523 176.300 -0.036 0.000 1.152 192 D CA 3.122 57.104 54.000 -0.030 0.000 0.736 192 D CB -0.987 39.795 40.800 -0.030 0.000 1.084 192 D HN 2.339 nan 8.370 nan 0.000 0.429 193 G N -1.499 107.279 108.800 -0.038 0.000 2.159 193 G HA2 -0.264 3.688 3.960 -0.014 0.000 0.256 193 G HA3 -0.264 3.688 3.960 -0.014 0.000 0.256 193 G C 0.253 175.120 174.900 -0.055 0.000 0.977 193 G CA 0.288 45.364 45.100 -0.039 0.000 0.652 193 G HN 0.512 nan 8.290 nan 0.000 0.531 194 I N 0.609 121.136 120.570 -0.072 0.000 2.406 194 I HA 0.489 4.650 4.170 -0.014 0.000 0.290 194 I C -0.169 175.867 176.117 -0.134 0.000 0.999 194 I CA -1.229 60.010 61.300 -0.102 0.000 1.124 194 I CB 1.516 39.455 38.000 -0.102 0.000 1.289 194 I HN 0.073 nan 8.210 nan 0.000 0.441 195 L N 6.862 127.981 121.223 -0.173 0.000 2.260 195 L HA 0.408 4.739 4.340 -0.014 0.000 0.289 195 L C 0.074 176.748 176.870 -0.327 0.000 1.057 195 L CA 0.384 55.082 54.840 -0.236 0.000 0.811 195 L CB 0.944 42.869 42.059 -0.224 0.000 1.184 195 L HN 0.537 nan 8.230 nan 0.000 0.429 196 T N 6.821 121.181 114.554 -0.324 0.000 2.743 196 T HA 0.451 4.792 4.350 -0.014 0.000 0.293 196 T C 0.047 174.462 174.700 -0.475 0.000 0.945 196 T CA -0.196 61.690 62.100 -0.357 0.000 1.030 196 T CB 0.211 68.941 68.868 -0.231 0.000 0.912 196 T HN 0.420 nan 8.240 nan 0.000 0.483 197 L N 3.705 124.571 121.223 -0.596 0.000 2.289 197 L HA 0.581 4.912 4.340 -0.014 0.000 0.285 197 L C 0.529 177.198 176.870 -0.336 0.000 1.049 197 L CA -0.645 53.815 54.840 -0.633 0.000 0.804 197 L CB 1.295 42.773 42.059 -0.969 0.000 1.195 197 L HN 0.674 nan 8.230 nan 0.000 0.428 198 S N 1.704 117.396 115.700 -0.013 0.000 2.521 198 S HA 0.486 4.948 4.470 -0.014 0.000 0.295 198 S C -0.883 173.979 174.600 0.437 0.000 1.098 198 S CA -0.814 57.537 58.200 0.251 0.000 0.999 198 S CB 1.748 65.112 63.200 0.274 0.000 1.034 198 S HN 0.665 nan 8.310 nan 0.000 0.483 199 C N 4.962 124.506 119.300 0.406 0.000 2.301 199 C HA 0.596 5.048 4.460 -0.014 0.000 0.323 199 C C -0.699 174.296 174.990 0.009 0.000 1.265 199 C CA -0.285 58.844 59.018 0.186 0.000 1.503 199 C CB -0.717 26.970 27.740 -0.088 0.000 2.195 199 C HN 1.024 nan 8.230 nan 0.000 0.477 200 H N 3.956 123.013 119.070 -0.021 0.000 2.505 200 H HA 0.555 5.102 4.556 -0.016 0.000 0.338 200 H C -0.128 175.042 175.328 -0.264 0.000 1.057 200 H CA -0.108 55.842 56.048 -0.163 0.000 1.202 200 H CB 1.981 31.697 29.762 -0.077 0.000 1.466 200 H HN 0.842 nan 8.280 nan 0.000 0.499 201 A N 4.977 127.591 122.820 -0.342 0.000 2.260 201 A HA 0.314 4.625 4.320 -0.014 0.000 0.314 201 A C -0.577 176.892 177.584 -0.191 0.000 1.257 201 A CA -0.579 51.336 52.037 -0.204 0.000 0.871 201 A CB 0.312 19.168 19.000 -0.240 0.000 1.166 201 A HN 0.741 nan 8.150 nan 0.000 0.522 202 H N 1.208 120.290 119.070 0.020 0.000 2.481 202 H HA 0.454 5.001 4.556 -0.014 0.000 0.333 202 H C 0.954 176.352 175.328 0.117 0.000 1.066 202 H CA 0.504 56.605 56.048 0.088 0.000 1.209 202 H CB 1.770 31.597 29.762 0.109 0.000 1.445 202 H HN 1.266 nan 8.280 nan 0.000 0.488 203 G N 3.327 112.201 108.800 0.123 0.000 2.171 203 G HA2 -0.245 3.707 3.960 -0.014 0.000 0.238 203 G HA3 -0.245 3.707 3.960 -0.014 0.000 0.238 203 G C -0.105 174.829 174.900 0.056 0.000 1.039 203 G CA 0.247 45.375 45.100 0.048 0.000 0.759 203 G HN 0.559 nan 8.290 nan 0.000 0.501 204 F N -1.238 118.743 119.950 0.051 0.000 2.403 204 F HA 0.877 5.396 4.527 -0.014 0.000 0.326 204 F C -0.142 175.802 175.800 0.240 0.000 1.081 204 F CA -2.556 55.426 58.000 -0.030 0.000 1.041 204 F CB 1.117 39.839 39.000 -0.463 0.000 1.234 204 F HN 0.208 nan 8.300 nan 0.000 0.503 205 Y N 2.592 123.121 120.300 0.381 0.000 2.436 205 Y HA 0.445 4.986 4.550 -0.015 0.000 0.327 205 Y C -2.958 173.243 175.900 0.501 0.000 1.138 205 Y CA -2.377 55.974 58.100 0.418 0.000 1.042 205 Y CB 2.193 40.795 38.460 0.236 0.000 1.302 205 Y HN 0.513 nan 8.280 nan 0.000 0.439 206 P HA 0.193 nan 4.420 nan 0.000 0.286 206 P C 0.109 177.373 177.300 -0.060 0.000 1.293 206 P CA -0.066 62.506 63.100 -0.881 0.000 0.770 206 P CB 1.207 32.533 31.700 -0.623 0.000 1.206 207 R N -0.355 120.018 120.500 -0.213 0.000 2.090 207 R HA 0.038 4.369 4.340 -0.014 0.000 0.228 207 R C -1.216 175.095 176.300 0.018 0.000 1.110 207 R CA 0.810 56.747 56.100 -0.272 0.000 0.973 207 R CB -1.647 28.213 30.300 -0.734 0.000 0.869 207 R HN 0.450 nan 8.270 nan 0.000 0.440 208 P HA 0.083 nan 4.420 nan 0.000 0.267 208 P C -0.844 176.456 177.300 -0.001 0.000 1.205 208 P CA 0.682 63.752 63.100 -0.049 0.000 0.765 208 P CB 0.861 32.500 31.700 -0.102 0.000 0.828 209 I N 1.627 122.160 120.570 -0.061 0.000 2.918 209 I HA 0.489 4.651 4.170 -0.014 0.000 0.301 209 I C -1.029 175.006 176.117 -0.135 0.000 1.312 209 I CA -0.457 60.754 61.300 -0.148 0.000 1.007 209 I CB 2.350 40.047 38.000 -0.504 0.000 1.281 209 I HN 0.355 nan 8.210 nan 0.000 0.440 210 T N 4.468 118.952 114.554 -0.117 0.000 2.893 210 T HA 0.770 5.112 4.350 -0.014 0.000 0.291 210 T C -0.827 173.848 174.700 -0.042 0.000 1.028 210 T CA -0.603 61.448 62.100 -0.082 0.000 0.995 210 T CB 1.667 70.497 68.868 -0.063 0.000 1.051 210 T HN 0.398 nan 8.240 nan 0.000 0.470 211 I N 1.704 122.307 120.570 0.054 0.000 2.569 211 I HA 0.548 4.709 4.170 -0.014 0.000 0.290 211 I C -0.578 175.695 176.117 0.260 0.000 1.088 211 I CA -0.782 60.574 61.300 0.092 0.000 1.047 211 I CB 2.489 40.533 38.000 0.074 0.000 1.237 211 I HN 0.697 nan 8.210 nan 0.000 0.421 212 S N 3.626 119.379 115.700 0.088 0.000 2.540 212 S HA 0.507 4.969 4.470 -0.014 0.000 0.275 212 S C -1.603 172.999 174.600 0.003 0.000 1.123 212 S CA -0.684 57.620 58.200 0.173 0.000 0.907 212 S CB 1.593 64.896 63.200 0.172 0.000 1.081 212 S HN 0.455 nan 8.310 nan 0.000 0.476 213 W N 2.528 123.910 121.300 0.136 0.000 2.469 213 W HA 0.705 5.356 4.660 -0.016 0.000 0.320 213 W C -0.124 176.508 176.519 0.189 0.000 1.086 213 W CA -0.524 56.912 57.345 0.151 0.000 1.211 213 W CB 1.081 30.582 29.460 0.067 0.000 1.298 213 W HN 0.332 nan 8.180 nan 0.000 0.525 214 M N 3.170 123.090 119.600 0.534 0.000 2.518 214 M HA 0.424 4.896 4.480 -0.014 0.000 0.300 214 M C -0.724 175.742 176.300 0.276 0.000 1.175 214 M CA -1.022 54.478 55.300 0.334 0.000 0.890 214 M CB 2.585 35.320 32.600 0.226 0.000 1.710 214 M HN 0.245 nan 8.290 nan 0.000 0.453 215 K N 1.153 121.589 120.400 0.059 0.000 2.443 215 K HA 0.280 4.591 4.320 -0.014 0.000 0.252 215 K C -1.044 175.512 176.600 -0.074 0.000 0.933 215 K CA -0.389 55.787 56.287 -0.184 0.000 0.792 215 K CB 1.271 33.429 32.500 -0.570 0.000 1.185 215 K HN 0.775 nan 8.250 nan 0.000 0.425 216 D N 3.300 123.671 120.400 -0.050 0.000 2.733 216 D HA -0.229 4.403 4.640 -0.014 0.000 0.232 216 D C 0.706 176.989 176.300 -0.027 0.000 1.161 216 D CA 1.824 55.806 54.000 -0.031 0.000 0.653 216 D CB -1.197 39.580 40.800 -0.038 0.000 1.052 216 D HN 1.092 nan 8.370 nan 0.000 0.424 217 G N -1.265 107.522 108.800 -0.021 0.000 2.205 217 G HA2 -0.355 3.596 3.960 -0.014 0.000 0.261 217 G HA3 -0.355 3.596 3.960 -0.014 0.000 0.261 217 G C 0.314 175.221 174.900 0.011 0.000 0.980 217 G CA 0.558 45.644 45.100 -0.024 0.000 0.632 217 G HN 0.445 nan 8.290 nan 0.000 0.533 218 M N 1.543 121.160 119.600 0.027 0.000 2.238 218 M HA 0.547 5.019 4.480 -0.014 0.000 0.350 218 M C 0.921 177.276 176.300 0.091 0.000 1.138 218 M CA -0.950 54.378 55.300 0.047 0.000 1.040 218 M CB 2.139 34.760 32.600 0.035 0.000 1.639 218 M HN 0.354 nan 8.290 nan 0.000 0.451 219 V N 1.117 121.095 119.914 0.106 0.000 2.843 219 V HA 0.282 4.394 4.120 -0.014 0.000 0.305 219 V C 0.361 176.552 176.094 0.161 0.000 1.065 219 V CA -0.337 62.057 62.300 0.156 0.000 1.116 219 V CB 0.257 32.174 31.823 0.156 0.000 0.968 219 V HN 0.829 nan 8.190 nan 0.000 0.487 220 R N 2.167 122.790 120.500 0.206 0.000 3.220 220 R HA 0.268 4.600 4.340 -0.014 0.000 0.324 220 R C 0.176 176.566 176.300 0.150 0.000 1.283 220 R CA -0.315 55.890 56.100 0.174 0.000 1.387 220 R CB 0.243 30.673 30.300 0.217 0.000 1.413 220 R HN 0.837 nan 8.270 nan 0.000 0.610 221 D N 0.658 121.167 120.400 0.182 0.000 2.144 221 D HA -0.165 4.466 4.640 -0.014 0.000 0.199 221 D C 1.426 177.832 176.300 0.177 0.000 0.984 221 D CA 1.322 55.473 54.000 0.252 0.000 0.834 221 D CB 0.449 41.429 40.800 0.299 0.000 0.955 221 D HN 0.362 nan 8.370 nan 0.000 0.465 222 Q N -0.059 119.812 119.800 0.119 0.000 2.167 222 Q HA -0.133 4.199 4.340 -0.014 0.000 0.202 222 Q C 1.302 177.318 176.000 0.027 0.000 0.970 222 Q CA 0.943 56.796 55.803 0.083 0.000 0.855 222 Q CB 0.097 28.873 28.738 0.063 0.000 0.911 222 Q HN 0.241 nan 8.270 nan 0.000 0.438 223 E N -0.491 119.705 120.200 -0.007 0.000 2.474 223 E HA 0.037 4.378 4.350 -0.014 0.000 0.194 223 E C -0.206 176.295 176.600 -0.165 0.000 1.041 223 E CA 0.261 56.619 56.400 -0.071 0.000 0.874 223 E CB 0.589 30.250 29.700 -0.064 0.000 0.914 223 E HN 0.038 nan 8.360 nan 0.000 0.498 224 T N 1.176 115.594 114.554 -0.226 0.000 2.882 224 T HA 0.432 4.774 4.350 -0.014 0.000 0.287 224 T C 0.034 174.407 174.700 -0.546 0.000 0.992 224 T CA -0.518 61.286 62.100 -0.493 0.000 1.076 224 T CB 0.967 69.347 68.868 -0.813 0.000 0.961 224 T HN -0.065 nan 8.240 nan 0.000 0.490 225 R N 1.540 121.747 120.500 -0.488 0.000 2.437 225 R HA 0.307 4.638 4.340 -0.014 0.000 0.310 225 R C -0.865 175.258 176.300 -0.296 0.000 0.955 225 R CA -0.681 55.260 56.100 -0.265 0.000 0.851 225 R CB 1.612 31.837 30.300 -0.126 0.000 1.161 225 R HN 0.550 nan 8.270 nan 0.000 0.446 226 W N 1.711 123.034 121.300 0.038 0.000 2.391 226 W HA 0.207 4.857 4.660 -0.017 0.000 0.311 226 W C 0.981 177.509 176.519 0.015 0.000 1.087 226 W CA -0.706 56.654 57.345 0.024 0.000 1.209 226 W CB 1.907 31.378 29.460 0.019 0.000 1.273 226 W HN 0.891 nan 8.180 nan 0.000 0.482 227 G N 1.725 110.638 108.800 0.187 0.000 2.484 227 G HA2 0.288 4.240 3.960 -0.014 0.000 0.218 227 G HA3 0.288 4.240 3.960 -0.014 0.000 0.218 227 G C 0.695 175.682 174.900 0.145 0.000 1.130 227 G CA 0.725 45.904 45.100 0.132 0.000 0.784 227 G HN 0.844 nan 8.290 nan 0.000 0.543 228 G N -0.866 108.036 108.800 0.170 0.000 2.662 228 G HA2 -0.105 3.846 3.960 -0.014 0.000 0.686 228 G HA3 -0.105 3.846 3.960 -0.014 0.000 0.686 228 G C -0.512 174.474 174.900 0.143 0.000 1.271 228 G CA -0.546 44.630 45.100 0.126 0.000 0.816 228 G HN 0.494 nan 8.290 nan 0.000 0.608 229 I N 0.920 121.564 120.570 0.123 0.000 2.312 229 I HA 0.491 4.653 4.170 -0.014 0.000 0.291 229 I C 0.888 177.114 176.117 0.182 0.000 1.031 229 I CA -0.769 60.637 61.300 0.178 0.000 1.293 229 I CB 1.072 39.142 38.000 0.118 0.000 1.403 229 I HN 0.720 nan 8.210 nan 0.000 0.484 230 V N 5.023 125.081 119.914 0.240 0.000 2.962 230 V HA 0.718 4.829 4.120 -0.014 0.000 0.313 230 V C -2.772 173.435 176.094 0.187 0.000 1.099 230 V CA -2.259 60.153 62.300 0.187 0.000 0.971 230 V CB 1.884 33.772 31.823 0.108 0.000 1.028 230 V HN 0.454 nan 8.190 nan 0.000 0.430 231 P HA 0.393 nan 4.420 nan 0.000 0.286 231 P C -1.023 176.169 177.300 -0.180 0.000 1.261 231 P CA -0.297 62.704 63.100 -0.165 0.000 0.821 231 P CB 1.081 32.691 31.700 -0.150 0.000 1.013 232 N N -0.004 118.531 118.700 -0.275 0.000 2.458 232 N HA 0.092 4.823 4.740 -0.014 0.000 0.271 232 N C 1.442 176.837 175.510 -0.191 0.000 1.210 232 N CA -0.314 52.626 53.050 -0.184 0.000 0.978 232 N CB 0.640 39.036 38.487 -0.153 0.000 1.206 232 N HN 0.410 nan 8.380 nan 0.000 0.536 233 S N -0.754 114.864 115.700 -0.136 0.000 2.481 233 S HA -0.128 4.333 4.470 -0.014 0.000 0.231 233 S C 0.696 175.216 174.600 -0.133 0.000 0.996 233 S CA 0.848 58.974 58.200 -0.124 0.000 0.942 233 S CB -0.215 62.928 63.200 -0.095 0.000 0.768 233 S HN 0.660 nan 8.310 nan 0.000 0.520 234 D N -0.104 120.213 120.400 -0.139 0.000 2.342 234 D HA 0.304 4.935 4.640 -0.014 0.000 0.221 234 D C 1.343 177.545 176.300 -0.165 0.000 1.101 234 D CA 0.408 54.330 54.000 -0.130 0.000 0.837 234 D CB -0.406 40.334 40.800 -0.100 0.000 0.938 234 D HN 0.526 nan 8.370 nan 0.000 0.508 235 G N 0.114 108.785 108.800 -0.215 0.000 2.199 235 G HA2 -0.289 3.662 3.960 -0.014 0.000 0.254 235 G HA3 -0.289 3.662 3.960 -0.014 0.000 0.254 235 G C 0.586 175.316 174.900 -0.284 0.000 0.982 235 G CA 0.597 45.550 45.100 -0.244 0.000 0.632 235 G HN 0.796 nan 8.290 nan 0.000 0.529 236 T N -2.035 112.358 114.554 -0.269 0.000 2.810 236 T HA 0.729 5.071 4.350 -0.014 0.000 0.277 236 T C 0.048 174.411 174.700 -0.563 0.000 0.973 236 T CA -0.388 61.591 62.100 -0.201 0.000 0.949 236 T CB 1.890 70.701 68.868 -0.096 0.000 1.075 236 T HN 0.402 nan 8.240 nan 0.000 0.537 237 Y N -1.533 118.469 120.300 -0.498 0.000 2.633 237 Y HA 0.630 5.170 4.550 -0.016 0.000 0.339 237 Y C -0.010 175.386 175.900 -0.840 0.000 1.045 237 Y CA -1.002 56.690 58.100 -0.681 0.000 1.098 237 Y CB 2.046 40.045 38.460 -0.769 0.000 1.296 237 Y HN 1.006 nan 8.280 nan 0.000 0.494 238 H N 0.122 119.022 119.070 -0.283 0.000 2.851 238 H HA 0.854 5.403 4.556 -0.013 0.000 0.372 238 H C -1.567 173.906 175.328 0.242 0.000 1.158 238 H CA -0.468 55.575 56.048 -0.007 0.000 1.159 238 H CB 1.574 31.314 29.762 -0.038 0.000 1.757 238 H HN 0.851 nan 8.280 nan 0.000 0.546 239 A N 2.147 125.008 122.820 0.069 0.000 2.609 239 A HA 0.725 5.037 4.320 -0.014 0.000 0.291 239 A C -1.276 176.203 177.584 -0.176 0.000 1.096 239 A CA -0.117 51.982 52.037 0.103 0.000 0.684 239 A CB 1.310 20.418 19.000 0.180 0.000 1.282 239 A HN 1.029 nan 8.150 nan 0.000 0.412 240 S N -0.887 114.746 115.700 -0.112 0.000 2.565 240 S HA 0.924 5.386 4.470 -0.014 0.000 0.269 240 S C -0.734 173.812 174.600 -0.091 0.000 1.153 240 S CA -0.111 57.891 58.200 -0.331 0.000 0.835 240 S CB 1.376 64.096 63.200 -0.800 0.000 1.122 240 S HN 2.523 nan 8.310 nan 0.000 0.462 241 A N 0.371 123.125 122.820 -0.111 0.000 2.520 241 A HA 0.982 5.294 4.320 -0.014 0.000 0.298 241 A C -0.523 177.144 177.584 0.139 0.000 1.051 241 A CA -0.402 51.580 52.037 -0.092 0.000 0.690 241 A CB 1.243 20.141 19.000 -0.171 0.000 1.281 241 A HN 2.080 nan 8.150 nan 0.000 0.402 242 A N 1.144 123.946 122.820 -0.031 0.000 2.423 242 A HA 0.931 5.243 4.320 -0.014 0.000 0.304 242 A C -0.937 176.424 177.584 -0.372 0.000 1.104 242 A CA -0.524 51.445 52.037 -0.113 0.000 0.757 242 A CB 1.206 20.147 19.000 -0.098 0.000 1.313 242 A HN 1.810 nan 8.150 nan 0.000 0.423 243 I N 0.421 120.623 120.570 -0.613 0.000 2.775 243 I HA 0.386 4.548 4.170 -0.014 0.000 0.295 243 I C -1.869 173.888 176.117 -0.600 0.000 1.287 243 I CA -0.616 60.291 61.300 -0.655 0.000 1.029 243 I CB 2.204 39.651 38.000 -0.921 0.000 1.282 243 I HN 0.587 nan 8.210 nan 0.000 0.426 244 D N 6.680 126.820 120.400 -0.433 0.000 2.198 244 D HA 0.565 5.196 4.640 -0.014 0.000 0.245 244 D C -0.508 175.558 176.300 -0.390 0.000 1.079 244 D CA 0.113 53.894 54.000 -0.365 0.000 0.854 244 D CB 2.107 42.767 40.800 -0.233 0.000 1.148 244 D HN 0.394 nan 8.370 nan 0.000 0.456 245 V N -0.748 118.922 119.914 -0.408 0.000 3.160 245 V HA 0.565 4.676 4.120 -0.014 0.000 0.310 245 V C -0.525 175.452 176.094 -0.196 0.000 1.181 245 V CA -1.129 60.947 62.300 -0.372 0.000 1.047 245 V CB 1.405 32.781 31.823 -0.747 0.000 1.068 245 V HN 0.359 nan 8.190 nan 0.000 0.441 246 L N 2.128 123.301 121.223 -0.082 0.000 2.416 246 L HA 0.325 4.656 4.340 -0.014 0.000 0.272 246 L C -1.485 175.366 176.870 -0.031 0.000 1.161 246 L CA -1.247 53.569 54.840 -0.039 0.000 0.845 246 L CB 0.898 42.962 42.059 0.009 0.000 1.119 246 L HN 0.500 nan 8.230 nan 0.000 0.464 247 P HA -0.217 nan 4.420 nan 0.000 0.216 247 P C 1.180 178.494 177.300 0.024 0.000 1.150 247 P CA 1.135 64.227 63.100 -0.014 0.000 0.843 247 P CB 0.055 31.745 31.700 -0.017 0.000 0.787 248 E N -0.735 119.480 120.200 0.025 0.000 2.409 248 E HA -0.164 4.177 4.350 -0.014 0.000 0.198 248 E C 0.442 177.080 176.600 0.064 0.000 1.024 248 E CA 1.147 57.569 56.400 0.036 0.000 0.861 248 E CB -0.765 28.950 29.700 0.026 0.000 0.788 248 E HN 0.263 nan 8.360 nan 0.000 0.521 249 D N 0.640 121.097 120.400 0.096 0.000 2.369 249 D HA 0.112 4.743 4.640 -0.014 0.000 0.211 249 D C 1.662 178.117 176.300 0.258 0.000 1.077 249 D CA 0.611 54.713 54.000 0.170 0.000 0.842 249 D CB 0.300 41.251 40.800 0.252 0.000 0.947 249 D HN 0.347 nan 8.370 nan 0.000 0.509 250 G N 0.998 109.906 108.800 0.181 0.000 2.442 250 G HA2 -0.245 3.707 3.960 -0.014 0.000 0.219 250 G HA3 -0.245 3.707 3.960 -0.014 0.000 0.219 250 G C 1.267 176.329 174.900 0.271 0.000 1.141 250 G CA 0.552 45.783 45.100 0.219 0.000 0.763 250 G HN 0.176 nan 8.290 nan 0.000 0.554 251 D N 0.416 120.917 120.400 0.169 0.000 2.350 251 D HA -0.046 4.586 4.640 -0.014 0.000 0.216 251 D C 2.299 178.668 176.300 0.114 0.000 0.968 251 D CA 0.909 54.965 54.000 0.093 0.000 0.894 251 D CB 0.055 40.879 40.800 0.040 0.000 0.909 251 D HN 0.647 nan 8.370 nan 0.000 0.520 252 K N -0.624 119.876 120.400 0.166 0.000 2.358 252 K HA 0.008 4.319 4.320 -0.014 0.000 0.197 252 K C -0.089 176.582 176.600 0.119 0.000 1.025 252 K CA -0.265 56.101 56.287 0.132 0.000 1.104 252 K CB 0.187 32.699 32.500 0.020 0.000 0.855 252 K HN -0.085 nan 8.250 nan 0.000 0.531 253 Y N 0.520 120.931 120.300 0.185 0.000 2.323 253 Y HA 0.332 4.874 4.550 -0.013 0.000 0.331 253 Y C -0.605 175.497 175.900 0.337 0.000 1.092 253 Y CA -0.669 57.621 58.100 0.316 0.000 1.150 253 Y CB 0.760 39.325 38.460 0.174 0.000 1.200 253 Y HN -0.006 nan 8.280 nan 0.000 0.472 254 W N 2.379 123.992 121.300 0.522 0.000 2.915 254 W HA 0.595 5.247 4.660 -0.014 0.000 0.337 254 W C -1.142 175.435 176.519 0.097 0.000 1.102 254 W CA -1.063 56.465 57.345 0.306 0.000 1.224 254 W CB 1.520 31.061 29.460 0.136 0.000 1.416 254 W HN 0.665 nan 8.180 nan 0.000 0.503 255 C N 1.914 121.167 119.300 -0.078 0.000 2.351 255 C HA 0.851 5.303 4.460 -0.014 0.000 0.326 255 C C -0.118 174.859 174.990 -0.022 0.000 1.272 255 C CA -1.195 57.528 59.018 -0.491 0.000 1.650 255 C CB 1.098 27.982 27.740 -1.427 0.000 2.257 255 C HN 0.812 nan 8.230 nan 0.000 0.505 256 R N 2.648 123.129 120.500 -0.032 0.000 2.294 256 R HA 0.729 5.060 4.340 -0.014 0.000 0.319 256 R C -1.362 174.968 176.300 0.051 0.000 0.984 256 R CA -0.310 55.825 56.100 0.059 0.000 0.861 256 R CB 1.277 31.603 30.300 0.043 0.000 1.104 256 R HN 0.811 nan 8.270 nan 0.000 0.451 257 V N 4.284 124.276 119.914 0.130 0.000 2.487 257 V HA 0.331 4.443 4.120 -0.014 0.000 0.298 257 V C -0.638 175.493 176.094 0.061 0.000 1.028 257 V CA -0.757 61.586 62.300 0.071 0.000 0.860 257 V CB 1.777 33.649 31.823 0.082 0.000 0.991 257 V HN 0.824 nan 8.190 nan 0.000 0.427 258 E N 4.015 124.218 120.200 0.006 0.000 2.187 258 E HA 0.602 4.943 4.350 -0.014 0.000 0.268 258 E C -1.047 175.564 176.600 0.017 0.000 0.896 258 E CA -0.620 55.786 56.400 0.010 0.000 0.766 258 E CB 2.257 31.948 29.700 -0.016 0.000 1.142 258 E HN 0.732 nan 8.360 nan 0.000 0.408 259 H N 0.907 119.929 119.070 -0.080 0.000 3.079 259 H HA 0.265 4.813 4.556 -0.014 0.000 0.356 259 H C -0.204 175.101 175.328 -0.038 0.000 1.221 259 H CA -0.138 55.852 56.048 -0.098 0.000 1.185 259 H CB 1.987 31.663 29.762 -0.142 0.000 1.882 259 H HN 0.602 nan 8.280 nan 0.000 0.543 260 A N 2.437 124.856 122.820 -0.667 0.000 2.024 260 A HA -0.167 4.145 4.320 -0.014 0.000 0.220 260 A C 2.030 179.539 177.584 -0.125 0.000 1.164 260 A CA 1.991 53.823 52.037 -0.341 0.000 0.643 260 A CB -0.576 18.209 19.000 -0.357 0.000 0.806 260 A HN 0.653 nan 8.150 nan 0.000 0.451 261 S N -1.150 114.566 115.700 0.026 0.000 2.561 261 S HA 0.277 4.738 4.470 -0.014 0.000 0.225 261 S C 0.441 175.138 174.600 0.161 0.000 0.977 261 S CA -0.122 58.196 58.200 0.198 0.000 0.926 261 S CB -0.470 62.958 63.200 0.379 0.000 0.769 261 S HN 0.357 nan 8.310 nan 0.000 0.533 262 L N 1.908 123.212 121.223 0.135 0.000 2.325 262 L HA 0.422 4.753 4.340 -0.014 0.000 0.278 262 L C -1.423 175.480 176.870 0.056 0.000 1.023 262 L CA -2.286 52.617 54.840 0.105 0.000 0.811 262 L CB 1.610 43.742 42.059 0.120 0.000 1.249 262 L HN -0.055 nan 8.230 nan 0.000 0.431 263 P HA -0.083 nan 4.420 nan 0.000 0.225 263 P C -0.435 176.872 177.300 0.012 0.000 1.156 263 P CA 0.850 63.965 63.100 0.025 0.000 0.787 263 P CB 0.384 32.098 31.700 0.023 0.000 0.802 264 Q N -1.873 117.934 119.800 0.012 0.000 2.630 264 Q HA 0.605 4.936 4.340 -0.014 0.000 0.295 264 Q C -3.269 172.734 176.000 0.006 0.000 0.944 264 Q CA -2.350 53.452 55.803 -0.001 0.000 0.766 264 Q CB 0.426 29.156 28.738 -0.015 0.000 1.471 264 Q HN -0.292 nan 8.270 nan 0.000 0.416 265 P HA 0.165 nan 4.420 nan 0.000 0.268 265 P C -0.360 176.937 177.300 -0.005 0.000 1.205 265 P CA 0.301 63.407 63.100 0.010 0.000 0.771 265 P CB 0.531 32.229 31.700 -0.003 0.000 0.858 266 G N 2.495 111.322 108.800 0.044 0.000 2.444 266 G HA2 0.520 4.471 3.960 -0.014 0.000 0.268 266 G HA3 0.520 4.471 3.960 -0.014 0.000 0.268 266 G C -1.026 173.766 174.900 -0.180 0.000 1.203 266 G CA -0.466 44.592 45.100 -0.069 0.000 0.835 266 G HN 0.395 nan 8.290 nan 0.000 0.543 267 L N 0.908 121.836 121.223 -0.492 0.000 2.385 267 L HA 0.596 4.927 4.340 -0.014 0.000 0.273 267 L C -1.096 175.515 176.870 -0.432 0.000 0.990 267 L CA -0.622 54.092 54.840 -0.210 0.000 0.821 267 L CB 1.993 44.028 42.059 -0.041 0.000 1.279 267 L HN 0.402 nan 8.230 nan 0.000 0.412 268 F N 0.469 120.601 119.950 0.303 0.000 2.578 268 F HA 0.645 5.164 4.527 -0.013 0.000 0.311 268 F C 0.166 175.922 175.800 -0.074 0.000 1.094 268 F CA -0.592 57.479 58.000 0.119 0.000 0.923 268 F CB 2.451 41.474 39.000 0.038 0.000 1.230 268 F HN 0.420 nan 8.300 nan 0.000 0.450 269 S N 0.727 116.350 115.700 -0.130 0.000 2.704 269 S HA 0.461 4.923 4.470 -0.014 0.000 0.296 269 S C -1.503 173.137 174.600 0.067 0.000 1.138 269 S CA -0.975 57.021 58.200 -0.340 0.000 0.875 269 S CB 1.805 64.250 63.200 -1.257 0.000 1.151 269 S HN 0.836 nan 8.310 nan 0.000 0.500 270 W N 1.546 122.784 121.300 -0.104 0.000 2.345 270 W HA 0.344 4.997 4.660 -0.012 0.000 0.308 270 W C -0.955 175.509 176.519 -0.092 0.000 1.273 270 W CA -0.266 57.049 57.345 -0.050 0.000 1.243 270 W CB 0.462 29.887 29.460 -0.059 0.000 1.260 270 W HN 0.787 nan 8.180 nan 0.000 0.509 271 E N 7.428 127.379 120.200 -0.415 0.000 2.969 271 E HA 0.161 4.502 4.350 -0.014 0.000 0.213 271 E C -2.061 174.010 176.600 -0.882 0.000 1.107 271 E CA -1.640 54.435 56.400 -0.542 0.000 1.007 271 E CB 0.592 30.162 29.700 -0.217 0.000 1.326 271 E HN 0.239 nan 8.360 nan 0.000 0.432 272 P HA -0.042 nan 4.420 nan 0.000 0.275 272 P C 0.064 177.084 177.300 -0.467 0.000 1.228 272 P CA -0.282 62.208 63.100 -1.015 0.000 0.786 272 P CB 0.846 31.973 31.700 -0.954 0.000 0.927 273 Q N 0.000 119.634 119.800 -0.277 0.000 2.315 273 Q HA 0.000 4.332 4.340 -0.014 0.000 0.214 273 Q CA 0.000 55.707 55.803 -0.161 0.000 1.022 273 Q CB 0.000 28.688 28.738 -0.083 0.000 1.108 273 Q HN 0.000 nan 8.270 nan 0.000 0.481