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 1yqj_1_A DATA FIRST_RESID -3 DATA SEQUENCE HMLEMSQERP TFYRQELNKT IWEVPERYQN LSPVGSGAYG SVCAAFDTKT DATA SEQUENCE GLRVAVKKLS RPFQSIIHAK RTYRELRLLK HMKHENVIGL LDVFTPARSL DATA SEQUENCE EEFNDVYLVT HLMGADLNNI VKCQKLTDDH VQFLIYQILR GLKYIHSADI DATA SEQUENCE IHRDLKPSNL AVNEDCELKI LDFGLARHTD DEMTGYVATR WYRAPEIMLN DATA SEQUENCE WMHYNQTVDI WSVGCIMAEL LTGRTLFPGT DHIDQLKLIL RLVGTPGAEL DATA SEQUENCE LKKISSESAR NYIQSLTQMP KMNFANVFIG ANPLAVDLLE KMLVLDSDKR DATA SEQUENCE ITAAQALAHA YFAQYHDPDD EPVADPYDQS FESRDLLIDE WKSLTYDEVI DATA SEQUENCE SFVPPP 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 -3 H HA 0.000 nan 4.556 nan 0.000 0.296 -3 H C 0.000 175.326 175.328 -0.003 0.000 0.993 -3 H CA 0.000 56.046 56.048 -0.003 0.000 1.023 -3 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 -2 M N 2.187 121.847 119.600 0.099 0.000 2.084 -2 M HA 0.474 4.961 4.480 0.012 0.000 0.351 -2 M C -1.195 175.128 176.300 0.039 0.000 1.240 -2 M CA -0.252 55.081 55.300 0.054 0.000 1.083 -2 M CB -0.102 32.516 32.600 0.030 0.000 1.593 -2 M HN 0.177 nan 8.290 nan 0.000 0.463 -1 L N 3.527 124.767 121.223 0.028 0.000 2.341 -1 L HA 0.615 4.962 4.340 0.012 0.000 0.267 -1 L C -0.064 176.811 176.870 0.008 0.000 1.009 -1 L CA -1.078 53.772 54.840 0.016 0.000 0.819 -1 L CB 1.836 43.902 42.059 0.012 0.000 1.323 -1 L HN 0.446 nan 8.230 nan 0.000 0.425 0 E N 2.319 122.521 120.200 0.004 0.000 2.259 0 E HA 0.280 4.637 4.350 0.012 0.000 0.281 0 E C 0.070 176.670 176.600 0.001 0.000 1.027 0 E CA -0.055 56.346 56.400 0.002 0.000 0.838 0 E CB 1.809 31.508 29.700 -0.002 0.000 1.066 0 E HN 0.572 nan 8.360 nan 0.000 0.401 1 M N 0.467 120.069 119.600 0.002 0.000 2.333 1 M HA 0.115 4.602 4.480 0.012 0.000 0.257 1 M C 0.570 176.873 176.300 0.004 0.000 1.078 1 M CA 0.124 55.425 55.300 0.002 0.000 1.005 1 M CB 0.673 33.275 32.600 0.002 0.000 1.444 1 M HN 0.230 nan 8.290 nan 0.000 0.496 2 S N -0.027 115.676 115.700 0.005 0.000 2.625 2 S HA 0.498 4.975 4.470 0.012 0.000 0.271 2 S C -1.775 172.831 174.600 0.010 0.000 1.161 2 S CA -0.581 57.624 58.200 0.009 0.000 0.820 2 S CB 2.089 65.296 63.200 0.011 0.000 1.137 2 S HN 0.302 nan 8.310 nan 0.000 0.470 3 Q N 1.458 121.268 119.800 0.016 0.000 2.321 3 Q HA 0.374 4.721 4.340 0.012 0.000 0.270 3 Q C -1.518 174.500 176.000 0.029 0.000 1.032 3 Q CA -0.589 55.227 55.803 0.021 0.000 0.784 3 Q CB 2.166 30.919 28.738 0.025 0.000 1.264 3 Q HN 0.643 nan 8.270 nan 0.000 0.448 4 E N 2.838 123.054 120.200 0.026 0.000 2.217 4 E HA 0.048 4.406 4.350 0.012 0.000 0.279 4 E C -0.754 175.875 176.600 0.049 0.000 1.068 4 E CA -0.266 56.152 56.400 0.030 0.000 0.882 4 E CB 0.618 30.328 29.700 0.016 0.000 1.039 4 E HN 0.294 nan 8.360 nan 0.000 0.418 5 R N 5.467 126.010 120.500 0.070 0.000 2.401 5 R HA 0.195 4.542 4.340 0.012 0.000 0.299 5 R C -1.992 174.386 176.300 0.130 0.000 1.064 5 R CA -1.508 54.666 56.100 0.124 0.000 1.000 5 R CB 0.280 30.658 30.300 0.131 0.000 0.973 5 R HN 0.498 nan 8.270 nan 0.000 0.438 6 P HA 0.067 nan 4.420 nan 0.000 0.272 6 P C -0.806 176.563 177.300 0.115 0.000 1.230 6 P CA -0.161 62.938 63.100 -0.002 0.000 0.788 6 P CB 0.617 32.167 31.700 -0.250 0.000 0.949 7 T N 2.185 116.756 114.554 0.027 0.000 2.780 7 T HA 0.367 4.724 4.350 0.012 0.000 0.294 7 T C -0.206 174.555 174.700 0.101 0.000 0.949 7 T CA 0.234 62.413 62.100 0.131 0.000 1.074 7 T CB -0.359 68.548 68.868 0.065 0.000 0.910 7 T HN 0.075 nan 8.240 nan 0.000 0.501 8 F N 3.031 123.007 119.950 0.044 0.000 2.425 8 F HA 0.562 5.096 4.527 0.012 0.000 0.331 8 F C 0.015 175.913 175.800 0.163 0.000 1.085 8 F CA -1.253 56.784 58.000 0.062 0.000 1.028 8 F CB 1.069 40.073 39.000 0.007 0.000 1.177 8 F HN 0.547 nan 8.300 nan 0.000 0.487 9 Y N 0.451 120.850 120.300 0.165 0.000 2.499 9 Y HA 0.734 5.290 4.550 0.012 0.000 0.347 9 Y C -0.921 175.076 175.900 0.162 0.000 0.987 9 Y CA -1.804 56.373 58.100 0.129 0.000 1.044 9 Y CB 1.282 39.786 38.460 0.072 0.000 1.245 9 Y HN 0.654 nan 8.280 nan 0.000 0.461 10 R N 3.946 124.534 120.500 0.146 0.000 2.562 10 R HA 0.648 4.995 4.340 0.012 0.000 0.298 10 R C -1.500 174.867 176.300 0.113 0.000 0.961 10 R CA -0.534 55.609 56.100 0.070 0.000 0.881 10 R CB 2.062 32.432 30.300 0.115 0.000 1.159 10 R HN 1.069 nan 8.270 nan 0.000 0.450 11 Q N 1.690 121.552 119.800 0.104 0.000 2.553 11 Q HA 0.315 4.662 4.340 0.012 0.000 0.293 11 Q C -1.439 174.662 176.000 0.168 0.000 1.038 11 Q CA -1.070 54.812 55.803 0.132 0.000 0.777 11 Q CB 1.937 30.749 28.738 0.123 0.000 1.487 11 Q HN 0.659 nan 8.270 nan 0.000 0.426 12 E N 1.763 122.045 120.200 0.136 0.000 2.046 12 E HA 0.421 4.778 4.350 0.012 0.000 0.279 12 E C -1.303 175.371 176.600 0.123 0.000 0.989 12 E CA -0.279 56.213 56.400 0.154 0.000 0.798 12 E CB 0.650 30.415 29.700 0.109 0.000 1.086 12 E HN 0.461 nan 8.360 nan 0.000 0.399 13 L N 3.647 124.986 121.223 0.194 0.000 2.388 13 L HA 0.379 4.726 4.340 0.012 0.000 0.264 13 L C 0.018 177.018 176.870 0.216 0.000 0.998 13 L CA -1.098 53.756 54.840 0.023 0.000 0.817 13 L CB 1.858 43.670 42.059 -0.411 0.000 1.338 13 L HN 0.539 nan 8.230 nan 0.000 0.414 14 N N 2.390 121.160 118.700 0.116 0.000 2.738 14 N HA -0.181 4.566 4.740 0.012 0.000 0.249 14 N C 0.203 175.809 175.510 0.161 0.000 1.047 14 N CA 1.139 54.291 53.050 0.171 0.000 0.707 14 N CB -0.652 38.040 38.487 0.342 0.000 0.937 14 N HN 0.807 nan 8.380 nan 0.000 0.545 15 K N -3.511 116.953 120.400 0.107 0.000 3.184 15 K HA -0.280 4.047 4.320 0.012 0.000 0.301 15 K C 0.427 177.085 176.600 0.097 0.000 1.170 15 K CA 1.806 58.142 56.287 0.080 0.000 0.897 15 K CB -1.240 31.289 32.500 0.048 0.000 1.218 15 K HN 0.554 nan 8.250 nan 0.000 0.441 16 T N -0.300 114.354 114.554 0.166 0.000 2.916 16 T HA 0.583 4.940 4.350 0.012 0.000 0.292 16 T C -0.930 173.918 174.700 0.246 0.000 1.055 16 T CA -0.956 61.229 62.100 0.142 0.000 1.009 16 T CB 1.110 70.008 68.868 0.050 0.000 1.118 16 T HN 0.110 nan 8.240 nan 0.000 0.497 17 I N 3.545 124.208 120.570 0.155 0.000 2.452 17 I HA 0.308 4.486 4.170 0.012 0.000 0.287 17 I C -0.622 175.638 176.117 0.239 0.000 1.079 17 I CA -0.082 61.337 61.300 0.198 0.000 1.387 17 I CB 0.265 38.338 38.000 0.121 0.000 1.404 17 I HN 0.536 nan 8.210 nan 0.000 0.522 18 W N 5.852 127.215 121.300 0.106 0.000 2.391 18 W HA 0.499 5.166 4.660 0.011 0.000 0.311 18 W C 0.206 176.757 176.519 0.053 0.000 1.087 18 W CA -0.638 56.813 57.345 0.176 0.000 1.209 18 W CB 0.939 30.473 29.460 0.123 0.000 1.273 18 W HN 0.390 nan 8.180 nan 0.000 0.482 19 E N 3.356 123.685 120.200 0.214 0.000 2.186 19 E HA 0.490 4.847 4.350 0.012 0.000 0.255 19 E C -1.250 175.373 176.600 0.037 0.000 0.881 19 E CA -0.540 55.919 56.400 0.098 0.000 0.752 19 E CB 0.900 30.695 29.700 0.159 0.000 1.176 19 E HN 0.328 nan 8.360 nan 0.000 0.421 20 V N 1.280 121.144 119.914 -0.085 0.000 3.040 20 V HA 0.749 4.876 4.120 0.012 0.000 0.312 20 V C -2.780 173.021 176.094 -0.488 0.000 1.115 20 V CA -2.901 59.254 62.300 -0.241 0.000 0.998 20 V CB 1.653 33.427 31.823 -0.082 0.000 1.042 20 V HN 0.485 nan 8.190 nan 0.000 0.433 21 P HA 0.183 nan 4.420 nan 0.000 0.267 21 P C 0.436 177.624 177.300 -0.187 0.000 1.200 21 P CA 0.160 62.753 63.100 -0.846 0.000 0.772 21 P CB 0.310 31.442 31.700 -0.947 0.000 0.855 22 E N 2.890 123.041 120.200 -0.082 0.000 2.333 22 E HA -0.244 4.113 4.350 0.012 0.000 0.198 22 E C 1.611 178.137 176.600 -0.122 0.000 1.007 22 E CA 0.634 57.028 56.400 -0.011 0.000 0.845 22 E CB -0.480 29.151 29.700 -0.115 0.000 0.766 22 E HN 0.501 nan 8.360 nan 0.000 0.507 23 R N 0.851 121.170 120.500 -0.302 0.000 2.193 23 R HA -0.130 4.217 4.340 0.012 0.000 0.229 23 R C 0.011 176.022 176.300 -0.482 0.000 1.110 23 R CA 0.858 56.687 56.100 -0.452 0.000 0.988 23 R CB -0.483 29.415 30.300 -0.669 0.000 0.871 23 R HN 0.135 nan 8.270 nan 0.000 0.458 24 Y N 2.235 122.519 120.300 -0.027 0.000 2.425 24 Y HA 0.308 4.864 4.550 0.011 0.000 0.347 24 Y C 0.227 176.227 175.900 0.167 0.000 0.976 24 Y CA -0.668 57.456 58.100 0.040 0.000 1.190 24 Y CB 0.939 39.421 38.460 0.036 0.000 1.136 24 Y HN -0.004 nan 8.280 nan 0.000 0.517 25 Q N 1.919 121.879 119.800 0.267 0.000 2.351 25 Q HA 0.337 4.684 4.340 0.012 0.000 0.273 25 Q C -0.315 175.823 176.000 0.230 0.000 1.077 25 Q CA -0.972 54.974 55.803 0.239 0.000 0.843 25 Q CB 1.665 30.507 28.738 0.174 0.000 1.367 25 Q HN 0.688 nan 8.270 nan 0.000 0.449 26 N N 0.465 119.267 118.700 0.169 0.000 2.671 26 N HA -0.197 4.550 4.740 0.012 0.000 0.261 26 N C -1.070 174.491 175.510 0.085 0.000 1.053 26 N CA 0.369 53.485 53.050 0.110 0.000 0.732 26 N CB -1.262 37.278 38.487 0.089 0.000 0.887 26 N HN 0.347 nan 8.380 nan 0.000 0.546 27 L N 0.709 121.966 121.223 0.058 0.000 2.360 27 L HA 0.300 4.647 4.340 0.012 0.000 0.276 27 L C 0.824 177.628 176.870 -0.110 0.000 1.121 27 L CA 0.202 55.008 54.840 -0.056 0.000 0.845 27 L CB 1.177 43.142 42.059 -0.156 0.000 1.143 27 L HN 0.438 nan 8.230 nan 0.000 0.452 28 S N 4.311 119.939 115.700 -0.121 0.000 2.672 28 S HA 0.719 5.196 4.470 0.012 0.000 0.291 28 S C -2.859 171.661 174.600 -0.135 0.000 1.145 28 S CA -1.566 56.568 58.200 -0.110 0.000 1.013 28 S CB 1.939 65.112 63.200 -0.046 0.000 1.017 28 S HN 0.254 nan 8.310 nan 0.000 0.487 29 P HA 0.266 nan 4.420 nan 0.000 0.266 29 P C -0.327 176.924 177.300 -0.081 0.000 1.195 29 P CA -0.232 62.789 63.100 -0.133 0.000 0.768 29 P CB 0.629 32.263 31.700 -0.110 0.000 0.838 30 V N -1.296 118.578 119.914 -0.067 0.000 3.130 30 V HA 0.883 5.010 4.120 0.012 0.000 0.310 30 V C 0.864 176.749 176.094 -0.348 0.000 1.158 30 V CA -0.184 62.067 62.300 -0.082 0.000 1.029 30 V CB 1.171 33.042 31.823 0.081 0.000 1.057 30 V HN 0.758 nan 8.190 nan 0.000 0.436 31 G N 0.698 109.120 108.800 -0.629 0.000 2.179 31 G HA2 -0.200 3.767 3.960 0.012 0.000 0.260 31 G HA3 -0.200 3.767 3.960 0.012 0.000 0.260 31 G C 0.601 175.114 174.900 -0.646 0.000 0.977 31 G CA 0.577 44.814 45.100 -1.439 0.000 0.641 31 G HN 2.177 nan 8.290 nan 0.000 0.533 32 S N -1.171 114.322 115.700 -0.345 0.000 3.436 32 S HA 0.094 4.571 4.470 0.012 0.000 0.393 32 S C 2.512 177.006 174.600 -0.176 0.000 0.914 32 S CA 1.890 59.974 58.200 -0.194 0.000 1.317 32 S CB -1.356 61.759 63.200 -0.142 0.000 0.920 32 S HN 2.623 nan 8.310 nan 0.000 0.564 33 G N 0.331 109.039 108.800 -0.153 0.000 2.216 33 G HA2 -0.319 3.648 3.960 0.012 0.000 0.269 33 G HA3 -0.319 3.648 3.960 0.012 0.000 0.269 33 G C 1.018 175.859 174.900 -0.098 0.000 0.981 33 G CA 1.221 46.264 45.100 -0.095 0.000 0.658 33 G HN 1.680 nan 8.290 nan 0.000 0.539 34 A N -0.657 122.056 122.820 -0.177 0.000 1.930 34 A HA 0.359 4.686 4.320 0.012 0.000 0.215 34 A C 1.899 179.529 177.584 0.078 0.000 1.176 34 A CA 1.866 53.853 52.037 -0.083 0.000 0.632 34 A CB -0.264 18.675 19.000 -0.102 0.000 0.819 34 A HN 0.580 nan 8.150 nan 0.000 0.445 35 Y N -0.258 120.042 120.300 -0.001 0.000 2.546 35 Y HA 0.383 4.940 4.550 0.012 0.000 0.287 35 Y C 1.701 177.597 175.900 -0.006 0.000 1.158 35 Y CA -0.153 57.947 58.100 -0.001 0.000 1.307 35 Y CB -1.095 37.372 38.460 0.011 0.000 1.036 35 Y HN 0.500 nan 8.280 nan 0.000 0.532 36 G N -0.636 108.220 108.800 0.092 0.000 2.418 36 G HA2 -0.205 3.762 3.960 0.012 0.000 0.206 36 G HA3 -0.205 3.762 3.960 0.012 0.000 0.206 36 G C -0.452 174.481 174.900 0.055 0.000 1.202 36 G CA -0.399 44.723 45.100 0.036 0.000 1.061 36 G HN 0.010 nan 8.290 nan 0.000 0.563 37 S N 0.543 116.276 115.700 0.056 0.000 3.036 37 S HA 0.535 5.012 4.470 0.012 0.000 0.301 37 S C 0.026 174.814 174.600 0.313 0.000 1.205 37 S CA -0.095 58.203 58.200 0.164 0.000 0.999 37 S CB -0.002 63.225 63.200 0.044 0.000 1.337 37 S HN 1.019 nan 8.310 nan 0.000 0.515 38 V N 3.036 123.122 119.914 0.286 0.000 2.540 38 V HA 0.491 4.618 4.120 0.012 0.000 0.302 38 V C -0.099 176.073 176.094 0.129 0.000 1.035 38 V CA -0.825 61.645 62.300 0.284 0.000 0.873 38 V CB 1.692 33.685 31.823 0.283 0.000 0.992 38 V HN 0.671 nan 8.190 nan 0.000 0.428 39 C N 3.668 122.980 119.300 0.020 0.000 2.455 39 C HA 0.849 5.316 4.460 0.012 0.000 0.320 39 C C 0.700 175.656 174.990 -0.057 0.000 1.226 39 C CA -0.662 58.228 59.018 -0.213 0.000 1.569 39 C CB 1.175 28.487 27.740 -0.714 0.000 2.200 39 C HN 1.037 nan 8.230 nan 0.000 0.491 40 A N 2.592 125.397 122.820 -0.025 0.000 2.316 40 A HA 0.890 5.218 4.320 0.012 0.000 0.284 40 A C -0.012 177.596 177.584 0.040 0.000 1.115 40 A CA 0.186 52.246 52.037 0.039 0.000 0.812 40 A CB 0.529 19.564 19.000 0.058 0.000 1.064 40 A HN 1.560 nan 8.150 nan 0.000 0.489 41 A N 0.692 123.572 122.820 0.099 0.000 2.581 41 A HA 0.696 5.023 4.320 0.012 0.000 0.290 41 A C -1.531 176.206 177.584 0.255 0.000 1.119 41 A CA -0.459 51.675 52.037 0.161 0.000 0.670 41 A CB 0.731 19.826 19.000 0.157 0.000 1.280 41 A HN 1.547 nan 8.150 nan 0.000 0.425 42 F N 1.346 121.371 119.950 0.125 0.000 2.426 42 F HA 0.545 5.079 4.527 0.012 0.000 0.348 42 F C -0.392 175.485 175.800 0.129 0.000 1.124 42 F CA -1.009 57.054 58.000 0.105 0.000 1.008 42 F CB 1.343 40.378 39.000 0.058 0.000 1.139 42 F HN 0.529 nan 8.300 nan 0.000 0.452 43 D N 4.119 124.207 120.400 -0.519 0.000 2.374 43 D HA 0.085 4.732 4.640 0.012 0.000 0.240 43 D C 1.301 177.028 176.300 -0.954 0.000 1.229 43 D CA 0.222 53.924 54.000 -0.496 0.000 0.895 43 D CB 1.109 41.785 40.800 -0.207 0.000 1.046 43 D HN 0.691 nan 8.370 nan 0.000 0.498 44 T N 1.217 115.346 114.554 -0.708 0.000 2.915 44 T HA -0.182 4.175 4.350 0.012 0.000 0.269 44 T C 1.688 176.203 174.700 -0.308 0.000 1.071 44 T CA 0.921 62.748 62.100 -0.455 0.000 1.132 44 T CB -0.018 68.775 68.868 -0.124 0.000 0.878 44 T HN 0.378 nan 8.240 nan 0.000 0.479 45 K N 1.355 121.558 120.400 -0.328 0.000 2.103 45 K HA -0.078 4.249 4.320 0.012 0.000 0.204 45 K C 2.268 178.767 176.600 -0.169 0.000 1.052 45 K CA 1.666 57.821 56.287 -0.220 0.000 0.945 45 K CB -0.173 32.186 32.500 -0.234 0.000 0.722 45 K HN 0.598 nan 8.250 nan 0.000 0.443 46 T N -3.889 110.542 114.554 -0.205 0.000 3.040 46 T HA 0.201 4.558 4.350 0.012 0.000 0.250 46 T C 1.077 175.709 174.700 -0.113 0.000 1.058 46 T CA 0.341 62.368 62.100 -0.123 0.000 0.988 46 T CB 0.555 69.371 68.868 -0.087 0.000 0.993 46 T HN 0.304 nan 8.240 nan 0.000 0.519 47 G N 1.580 110.233 108.800 -0.244 0.000 2.249 47 G HA2 -0.198 3.769 3.960 0.012 0.000 0.273 47 G HA3 -0.198 3.769 3.960 0.012 0.000 0.273 47 G C -0.209 174.707 174.900 0.027 0.000 1.036 47 G CA 0.336 45.388 45.100 -0.080 0.000 0.824 47 G HN 0.643 nan 8.290 nan 0.000 0.504 48 L N -0.399 120.722 121.223 -0.169 0.000 2.346 48 L HA 0.605 4.952 4.340 0.012 0.000 0.274 48 L C 0.597 177.509 176.870 0.069 0.000 1.007 48 L CA -1.309 53.548 54.840 0.028 0.000 0.818 48 L CB 1.496 43.570 42.059 0.024 0.000 1.284 48 L HN -0.038 nan 8.230 nan 0.000 0.424 49 R N 2.370 122.999 120.500 0.215 0.000 2.267 49 R HA 0.410 4.757 4.340 0.012 0.000 0.319 49 R C -0.601 175.791 176.300 0.153 0.000 1.067 49 R CA -0.206 56.038 56.100 0.240 0.000 0.936 49 R CB 1.055 31.485 30.300 0.217 0.000 1.006 49 R HN 0.492 nan 8.270 nan 0.000 0.452 50 V N -0.569 119.423 119.914 0.131 0.000 3.113 50 V HA 0.919 5.046 4.120 0.012 0.000 0.316 50 V C -0.432 175.706 176.094 0.074 0.000 1.125 50 V CA -1.292 61.059 62.300 0.084 0.000 1.026 50 V CB 2.182 34.043 31.823 0.063 0.000 1.080 50 V HN 0.676 nan 8.190 nan 0.000 0.444 51 A N 1.947 124.797 122.820 0.049 0.000 2.273 51 A HA 0.794 5.122 4.320 0.012 0.000 0.315 51 A C -0.611 176.998 177.584 0.042 0.000 1.256 51 A CA -0.575 51.496 52.037 0.057 0.000 0.851 51 A CB 0.965 19.996 19.000 0.052 0.000 1.172 51 A HN 1.279 nan 8.150 nan 0.000 0.508 52 V N 3.205 123.167 119.914 0.079 0.000 2.347 52 V HA 0.405 4.533 4.120 0.012 0.000 0.280 52 V C 0.162 176.426 176.094 0.282 0.000 1.021 52 V CA -0.522 61.858 62.300 0.134 0.000 0.847 52 V CB 1.178 33.117 31.823 0.193 0.000 0.990 52 V HN 0.916 nan 8.190 nan 0.000 0.444 53 K N 4.525 125.006 120.400 0.134 0.000 2.206 53 K HA 0.518 4.845 4.320 0.012 0.000 0.264 53 K C -0.495 175.998 176.600 -0.178 0.000 0.967 53 K CA -0.673 55.657 56.287 0.073 0.000 0.844 53 K CB 1.394 33.890 32.500 -0.006 0.000 1.099 53 K HN 0.596 nan 8.250 nan 0.000 0.441 54 K N 6.268 126.432 120.400 -0.392 0.000 2.316 54 K HA 0.238 4.565 4.320 0.012 0.000 0.267 54 K C -0.654 175.594 176.600 -0.585 0.000 1.025 54 K CA -0.575 55.182 56.287 -0.883 0.000 0.896 54 K CB 0.584 32.191 32.500 -1.488 0.000 1.124 54 K HN 0.663 nan 8.250 nan 0.000 0.451 55 L N 3.944 124.852 121.223 -0.526 0.000 2.513 55 L HA 0.025 4.372 4.340 0.012 0.000 0.272 55 L C 0.281 176.895 176.870 -0.426 0.000 1.187 55 L CA 0.047 54.645 54.840 -0.405 0.000 0.895 55 L CB 0.639 42.469 42.059 -0.382 0.000 1.147 55 L HN 0.707 nan 8.230 nan 0.000 0.483 56 S N 4.438 119.931 115.700 -0.345 0.000 2.475 56 S HA 0.389 4.866 4.470 0.012 0.000 0.281 56 S C 0.116 174.529 174.600 -0.312 0.000 1.198 56 S CA -1.029 56.986 58.200 -0.309 0.000 1.063 56 S CB 1.215 64.272 63.200 -0.238 0.000 0.972 56 S HN 0.707 nan 8.310 nan 0.000 0.486 57 R N 0.402 120.726 120.500 -0.293 0.000 3.022 57 R HA -0.113 4.234 4.340 0.012 0.000 0.248 57 R C -2.246 173.836 176.300 -0.363 0.000 0.874 57 R CA 0.418 56.357 56.100 -0.268 0.000 0.626 57 R CB -2.008 28.172 30.300 -0.199 0.000 1.255 57 R HN 0.583 nan 8.270 nan 0.000 0.496 58 P HA -0.085 nan 4.420 nan 0.000 0.225 58 P C 0.179 176.991 177.300 -0.813 0.000 1.156 58 P CA 1.072 63.683 63.100 -0.814 0.000 0.787 58 P CB 0.175 31.152 31.700 -1.204 0.000 0.802 59 F N 0.254 120.161 119.950 -0.073 0.000 2.761 59 F HA 0.336 4.870 4.527 0.011 0.000 0.367 59 F C 1.638 177.438 175.800 -0.001 0.000 1.386 59 F CA -0.669 57.319 58.000 -0.020 0.000 1.177 59 F CB -0.413 38.556 39.000 -0.052 0.000 1.092 59 F HN -0.129 nan 8.300 nan 0.000 0.517 60 Q N -0.047 119.826 119.800 0.121 0.000 2.425 60 Q HA 0.228 4.575 4.340 0.012 0.000 0.204 60 Q C 0.398 176.477 176.000 0.131 0.000 0.933 60 Q CA 0.514 56.384 55.803 0.112 0.000 0.939 60 Q CB 0.490 29.273 28.738 0.074 0.000 1.044 60 Q HN 0.321 nan 8.270 nan 0.000 0.513 61 S N -1.735 114.047 115.700 0.138 0.000 2.588 61 S HA 0.366 4.843 4.470 0.012 0.000 0.269 61 S C 0.303 174.926 174.600 0.038 0.000 1.157 61 S CA -0.919 57.305 58.200 0.039 0.000 0.824 61 S CB 0.238 63.379 63.200 -0.099 0.000 1.126 61 S HN 0.130 nan 8.310 nan 0.000 0.464 62 I N 1.093 121.681 120.570 0.030 0.000 2.286 62 I HA -0.143 4.034 4.170 0.012 0.000 0.248 62 I C 1.750 177.831 176.117 -0.061 0.000 1.115 62 I CA 1.046 62.398 61.300 0.085 0.000 1.392 62 I CB -0.310 37.766 38.000 0.128 0.000 1.065 62 I HN 0.617 nan 8.210 nan 0.000 0.418 63 I N 0.366 120.842 120.570 -0.156 0.000 2.179 63 I HA -0.297 3.880 4.170 0.012 0.000 0.242 63 I C 2.425 178.414 176.117 -0.214 0.000 1.088 63 I CA 2.043 63.202 61.300 -0.236 0.000 1.357 63 I CB -1.849 35.945 38.000 -0.344 0.000 1.051 63 I HN 0.351 nan 8.210 nan 0.000 0.409 64 H N 0.622 119.646 119.070 -0.078 0.000 2.395 64 H HA 0.065 4.628 4.556 0.012 0.000 0.299 64 H C 2.313 177.578 175.328 -0.106 0.000 1.070 64 H CA 1.003 56.991 56.048 -0.101 0.000 1.356 64 H CB 0.076 29.780 29.762 -0.097 0.000 1.401 64 H HN 0.334 nan 8.280 nan 0.000 0.524 65 A N 1.328 124.200 122.820 0.087 0.000 1.933 65 A HA -0.219 4.108 4.320 0.012 0.000 0.218 65 A C 2.147 179.737 177.584 0.011 0.000 1.175 65 A CA 1.768 53.935 52.037 0.216 0.000 0.628 65 A CB -0.379 18.858 19.000 0.395 0.000 0.814 65 A HN 0.341 nan 8.150 nan 0.000 0.444 66 K N -0.672 119.483 120.400 -0.408 0.000 2.103 66 K HA -0.063 4.264 4.320 0.012 0.000 0.204 66 K C 2.264 178.698 176.600 -0.276 0.000 1.052 66 K CA 0.961 56.745 56.287 -0.838 0.000 0.945 66 K CB -0.134 31.628 32.500 -1.230 0.000 0.722 66 K HN 0.415 nan 8.250 nan 0.000 0.443 67 R N -0.219 120.194 120.500 -0.146 0.000 2.066 67 R HA -0.069 4.278 4.340 0.012 0.000 0.232 67 R C 2.243 178.519 176.300 -0.040 0.000 1.131 67 R CA 1.958 58.026 56.100 -0.053 0.000 0.955 67 R CB -0.357 29.933 30.300 -0.016 0.000 0.851 67 R HN 0.212 nan 8.270 nan 0.000 0.432 68 T N 0.160 114.685 114.554 -0.049 0.000 2.720 68 T HA -0.224 4.133 4.350 0.012 0.000 0.268 68 T C 1.436 176.153 174.700 0.027 0.000 1.037 68 T CA 1.561 63.620 62.100 -0.067 0.000 1.144 68 T CB -0.409 68.350 68.868 -0.182 0.000 0.864 68 T HN 0.328 nan 8.240 nan 0.000 0.444 69 Y N 2.005 122.301 120.300 -0.007 0.000 2.242 69 Y HA -0.056 4.501 4.550 0.012 0.000 0.291 69 Y C 2.644 178.480 175.900 -0.106 0.000 1.137 69 Y CA 1.345 59.446 58.100 0.001 0.000 1.181 69 Y CB -0.220 38.274 38.460 0.056 0.000 0.989 69 Y HN -0.020 nan 8.280 nan 0.000 0.527 70 R N 0.497 120.937 120.500 -0.100 0.000 2.081 70 R HA -0.206 4.141 4.340 0.012 0.000 0.235 70 R C 2.321 178.568 176.300 -0.087 0.000 1.131 70 R CA 1.881 57.959 56.100 -0.036 0.000 0.960 70 R CB -0.397 30.013 30.300 0.184 0.000 0.856 70 R HN 0.559 nan 8.270 nan 0.000 0.436 71 E N 0.496 120.643 120.200 -0.088 0.000 2.051 71 E HA -0.201 4.156 4.350 0.012 0.000 0.192 71 E C 2.132 178.655 176.600 -0.130 0.000 0.991 71 E CA 1.044 57.384 56.400 -0.099 0.000 0.799 71 E CB -0.110 29.537 29.700 -0.087 0.000 0.748 71 E HN 0.373 nan 8.360 nan 0.000 0.449 72 L N 0.606 121.740 121.223 -0.148 0.000 2.012 72 L HA -0.214 4.133 4.340 0.012 0.000 0.210 72 L C 2.703 179.481 176.870 -0.154 0.000 1.073 72 L CA 1.307 56.064 54.840 -0.138 0.000 0.748 72 L CB -0.297 41.697 42.059 -0.107 0.000 0.891 72 L HN 0.214 nan 8.230 nan 0.000 0.431 73 R N -0.298 120.027 120.500 -0.291 0.000 2.081 73 R HA -0.172 4.175 4.340 0.012 0.000 0.235 73 R C 2.156 178.487 176.300 0.052 0.000 1.131 73 R CA 1.204 57.187 56.100 -0.196 0.000 0.960 73 R CB -0.874 29.151 30.300 -0.459 0.000 0.856 73 R HN 0.384 nan 8.270 nan 0.000 0.436 74 L N 0.566 121.770 121.223 -0.031 0.000 1.994 74 L HA -0.149 4.199 4.340 0.012 0.000 0.208 74 L C 2.425 179.198 176.870 -0.161 0.000 1.071 74 L CA 1.189 55.924 54.840 -0.175 0.000 0.745 74 L CB -0.299 41.568 42.059 -0.319 0.000 0.892 74 L HN 0.125 nan 8.230 nan 0.000 0.431 75 L N -0.687 120.457 121.223 -0.131 0.000 2.131 75 L HA -0.259 4.088 4.340 0.012 0.000 0.210 75 L C 2.480 179.367 176.870 0.029 0.000 1.092 75 L CA 1.283 56.081 54.840 -0.070 0.000 0.759 75 L CB -0.417 41.602 42.059 -0.067 0.000 0.903 75 L HN 0.234 nan 8.230 nan 0.000 0.435 76 K N -1.257 119.185 120.400 0.070 0.000 2.217 76 K HA -0.177 4.150 4.320 0.012 0.000 0.202 76 K C 1.963 178.669 176.600 0.176 0.000 1.051 76 K CA 0.859 57.245 56.287 0.164 0.000 0.952 76 K CB -0.022 32.581 32.500 0.172 0.000 0.736 76 K HN 0.294 nan 8.250 nan 0.000 0.453 77 H N -0.106 119.011 119.070 0.079 0.000 2.403 77 H HA 0.099 4.662 4.556 0.012 0.000 0.298 77 H C 0.136 175.537 175.328 0.123 0.000 1.059 77 H CA 0.497 56.608 56.048 0.104 0.000 1.363 77 H CB 0.315 30.131 29.762 0.089 0.000 1.410 77 H HN -0.104 nan 8.280 nan 0.000 0.528 78 M N 2.046 121.732 119.600 0.143 0.000 2.513 78 M HA 0.053 4.540 4.480 0.012 0.000 0.341 78 M C -0.604 175.763 176.300 0.112 0.000 1.689 78 M CA 0.873 56.281 55.300 0.179 0.000 1.202 78 M CB -0.270 32.390 32.600 0.100 0.000 1.996 78 M HN 0.206 nan 8.290 nan 0.000 0.458 79 K N 2.989 123.452 120.400 0.105 0.000 2.753 79 K HA 0.318 4.645 4.320 0.012 0.000 0.185 79 K C -0.896 175.573 176.600 -0.218 0.000 1.071 79 K CA -0.309 55.977 56.287 -0.002 0.000 0.999 79 K CB 1.236 33.764 32.500 0.046 0.000 1.244 79 K HN 0.576 nan 8.250 nan 0.000 0.594 80 H N 0.862 119.684 119.070 -0.414 0.000 3.046 80 H HA 0.118 4.681 4.556 0.011 0.000 0.363 80 H C 0.038 175.207 175.328 -0.266 0.000 1.203 80 H CA -0.317 55.415 56.048 -0.525 0.000 1.169 80 H CB 1.706 30.851 29.762 -1.028 0.000 1.851 80 H HN 0.409 nan 8.280 nan 0.000 0.546 81 E N 2.022 121.936 120.200 -0.477 0.000 2.160 81 E HA -0.163 4.194 4.350 0.012 0.000 0.195 81 E C 0.291 176.828 176.600 -0.104 0.000 0.991 81 E CA 1.213 57.459 56.400 -0.257 0.000 0.810 81 E CB 0.141 29.670 29.700 -0.285 0.000 0.742 81 E HN 0.499 nan 8.360 nan 0.000 0.466 82 N N 0.159 118.910 118.700 0.085 0.000 2.276 82 N HA 0.080 4.828 4.740 0.012 0.000 0.212 82 N C -1.129 174.397 175.510 0.027 0.000 1.127 82 N CA -0.183 52.898 53.050 0.051 0.000 0.834 82 N CB 1.088 39.592 38.487 0.029 0.000 1.014 82 N HN -0.152 nan 8.380 nan 0.000 0.491 83 V N 1.053 121.002 119.914 0.059 0.000 2.760 83 V HA 0.289 4.416 4.120 0.012 0.000 0.309 83 V C -0.147 176.015 176.094 0.113 0.000 1.077 83 V CA -1.186 61.169 62.300 0.092 0.000 0.910 83 V CB 2.556 34.456 31.823 0.128 0.000 1.008 83 V HN 0.100 nan 8.190 nan 0.000 0.424 84 I N 3.360 124.031 120.570 0.169 0.000 2.668 84 I HA 0.475 4.653 4.170 0.012 0.000 0.285 84 I C 0.772 176.980 176.117 0.152 0.000 1.168 84 I CA 1.043 62.437 61.300 0.157 0.000 1.424 84 I CB 0.275 38.380 38.000 0.175 0.000 1.377 84 I HN 0.789 nan 8.210 nan 0.000 0.560 85 G N 6.718 115.602 108.800 0.140 0.000 2.788 85 G HA2 0.578 4.546 3.960 0.012 0.000 0.293 85 G HA3 0.578 4.546 3.960 0.012 0.000 0.293 85 G C -1.674 173.286 174.900 0.100 0.000 1.305 85 G CA -0.834 44.339 45.100 0.121 0.000 1.005 85 G HN 0.496 nan 8.290 nan 0.000 0.496 86 L N 0.295 121.581 121.223 0.105 0.000 2.282 86 L HA 0.491 4.838 4.340 0.012 0.000 0.288 86 L C 0.875 177.832 176.870 0.144 0.000 1.033 86 L CA -0.376 54.506 54.840 0.070 0.000 0.807 86 L CB 1.451 43.541 42.059 0.052 0.000 1.209 86 L HN 0.521 nan 8.230 nan 0.000 0.423 87 L N 2.232 123.482 121.223 0.044 0.000 2.354 87 L HA 0.281 4.628 4.340 0.012 0.000 0.212 87 L C -0.301 176.697 176.870 0.214 0.000 1.091 87 L CA 0.357 55.252 54.840 0.092 0.000 0.828 87 L CB 0.254 42.270 42.059 -0.073 0.000 0.973 87 L HN 0.645 nan 8.230 nan 0.000 0.461 88 D N -1.851 118.527 120.400 -0.036 0.000 2.720 88 D HA 0.325 4.972 4.640 0.012 0.000 0.239 88 D C -1.726 174.303 176.300 -0.452 0.000 1.218 88 D CA -0.147 53.734 54.000 -0.197 0.000 0.748 88 D CB 2.293 43.231 40.800 0.230 0.000 1.387 88 D HN -0.277 nan 8.370 nan 0.000 0.438 89 V N 3.480 123.038 119.914 -0.594 0.000 2.808 89 V HA 0.933 5.060 4.120 0.012 0.000 0.308 89 V C -1.607 174.483 176.094 -0.007 0.000 1.099 89 V CA -0.412 61.662 62.300 -0.377 0.000 0.920 89 V CB 1.199 32.722 31.823 -0.499 0.000 1.014 89 V HN 0.578 nan 8.190 nan 0.000 0.425 90 F N 2.546 122.514 119.950 0.031 0.000 2.741 90 F HA 0.905 5.439 4.527 0.011 0.000 0.313 90 F C -0.864 175.103 175.800 0.279 0.000 1.153 90 F CA -0.379 57.710 58.000 0.148 0.000 0.931 90 F CB 1.702 40.815 39.000 0.188 0.000 1.335 90 F HN 0.616 nan 8.300 nan 0.000 0.460 91 T N 0.355 115.256 114.554 0.579 0.000 2.956 91 T HA 0.559 4.916 4.350 0.012 0.000 0.312 91 T C -2.655 172.240 174.700 0.325 0.000 1.151 91 T CA -1.669 60.733 62.100 0.503 0.000 1.024 91 T CB 2.006 71.156 68.868 0.471 0.000 1.140 91 T HN 0.511 nan 8.240 nan 0.000 0.473 92 P HA 0.284 nan 4.420 nan 0.000 0.241 92 P C 0.170 177.311 177.300 -0.264 0.000 1.191 92 P CA -0.024 62.756 63.100 -0.533 0.000 0.771 92 P CB -0.119 31.367 31.700 -0.356 0.000 0.929 93 A N 0.466 123.308 122.820 0.037 0.000 2.477 93 A HA 0.141 4.468 4.320 0.012 0.000 0.246 93 A C 1.156 178.791 177.584 0.084 0.000 1.078 93 A CA -0.071 52.026 52.037 0.101 0.000 0.770 93 A CB 0.152 19.317 19.000 0.276 0.000 1.011 93 A HN -0.046 nan 8.150 nan 0.000 0.494 94 R N 0.554 121.083 120.500 0.049 0.000 2.246 94 R HA 0.110 4.457 4.340 0.012 0.000 0.199 94 R C 0.386 176.746 176.300 0.099 0.000 0.984 94 R CA 1.037 57.171 56.100 0.057 0.000 1.015 94 R CB 0.165 30.478 30.300 0.021 0.000 0.930 94 R HN 0.850 nan 8.270 nan 0.000 0.475 95 S N -1.768 113.973 115.700 0.068 0.000 2.607 95 S HA 0.184 4.661 4.470 0.012 0.000 0.273 95 S C 0.300 174.719 174.600 -0.301 0.000 1.148 95 S CA -0.941 57.244 58.200 -0.026 0.000 0.833 95 S CB 1.128 64.305 63.200 -0.038 0.000 1.130 95 S HN -0.025 nan 8.310 nan 0.000 0.470 96 L N 1.236 122.076 121.223 -0.638 0.000 2.083 96 L HA 0.094 4.441 4.340 0.012 0.000 0.209 96 L C 2.120 178.809 176.870 -0.301 0.000 1.083 96 L CA 2.170 56.498 54.840 -0.853 0.000 0.752 96 L CB -1.395 40.265 42.059 -0.665 0.000 0.899 96 L HN 0.857 nan 8.230 nan 0.000 0.433 97 E N 0.531 120.618 120.200 -0.188 0.000 2.118 97 E HA -0.246 4.111 4.350 0.012 0.000 0.195 97 E C 1.882 178.447 176.600 -0.057 0.000 0.992 97 E CA 1.748 58.088 56.400 -0.100 0.000 0.804 97 E CB -0.270 29.388 29.700 -0.070 0.000 0.741 97 E HN 0.853 nan 8.360 nan 0.000 0.458 98 E N -0.469 119.712 120.200 -0.033 0.000 2.463 98 E HA 0.004 4.361 4.350 0.012 0.000 0.193 98 E C -0.158 176.502 176.600 0.099 0.000 1.041 98 E CA -0.448 55.963 56.400 0.018 0.000 0.879 98 E CB -0.108 29.604 29.700 0.020 0.000 0.997 98 E HN 0.063 nan 8.360 nan 0.000 0.478 99 F N 2.136 122.016 119.950 -0.116 0.000 2.504 99 F HA 0.220 4.755 4.527 0.012 0.000 0.369 99 F C 0.560 176.376 175.800 0.027 0.000 1.082 99 F CA -0.232 57.745 58.000 -0.038 0.000 1.216 99 F CB 0.647 39.544 39.000 -0.171 0.000 1.108 99 F HN -0.082 nan 8.300 nan 0.000 0.554 100 N N 2.253 120.844 118.700 -0.180 0.000 2.340 100 N HA -0.020 4.727 4.740 0.012 0.000 0.287 100 N C -1.004 174.380 175.510 -0.211 0.000 0.834 100 N CA -0.001 52.912 53.050 -0.228 0.000 0.906 100 N CB 0.302 38.748 38.487 -0.069 0.000 1.857 100 N HN 0.460 nan 8.380 nan 0.000 1.030 101 D N 1.265 121.635 120.400 -0.050 0.000 2.193 101 D HA 0.427 5.074 4.640 0.012 0.000 0.249 101 D C -0.335 176.012 176.300 0.077 0.000 1.034 101 D CA -0.100 53.847 54.000 -0.089 0.000 0.902 101 D CB 2.732 43.487 40.800 -0.074 0.000 1.182 101 D HN -0.224 nan 8.370 nan 0.000 0.436 102 V N 2.395 122.213 119.914 -0.159 0.000 2.577 102 V HA 0.289 4.416 4.120 0.012 0.000 0.303 102 V C -1.161 174.704 176.094 -0.380 0.000 1.042 102 V CA -0.769 61.500 62.300 -0.052 0.000 0.872 102 V CB 1.115 32.938 31.823 -0.000 0.000 0.998 102 V HN 0.384 nan 8.190 nan 0.000 0.423 103 Y N 4.775 124.776 120.300 -0.498 0.000 2.352 103 Y HA 0.726 5.283 4.550 0.011 0.000 0.339 103 Y C -0.023 175.476 175.900 -0.667 0.000 0.992 103 Y CA -0.712 56.949 58.100 -0.731 0.000 1.100 103 Y CB 1.736 39.402 38.460 -1.323 0.000 1.192 103 Y HN 0.425 nan 8.280 nan 0.000 0.458 104 L N 3.600 124.650 121.223 -0.289 0.000 2.342 104 L HA 0.853 5.200 4.340 0.012 0.000 0.271 104 L C -1.012 175.766 176.870 -0.154 0.000 1.008 104 L CA -1.211 53.492 54.840 -0.227 0.000 0.818 104 L CB 1.925 43.882 42.059 -0.170 0.000 1.296 104 L HN 0.286 nan 8.230 nan 0.000 0.427 105 V N 0.649 120.480 119.914 -0.138 0.000 2.709 105 V HA 0.711 4.838 4.120 0.012 0.000 0.308 105 V C -0.310 175.741 176.094 -0.073 0.000 1.062 105 V CA -0.376 61.870 62.300 -0.090 0.000 0.901 105 V CB 2.004 33.782 31.823 -0.073 0.000 1.003 105 V HN 0.862 nan 8.190 nan 0.000 0.425 106 T N 1.328 115.848 114.554 -0.058 0.000 2.787 106 T HA 0.522 4.879 4.350 0.012 0.000 0.297 106 T C -0.983 173.675 174.700 -0.070 0.000 1.221 106 T CA -0.571 61.486 62.100 -0.071 0.000 1.006 106 T CB 1.162 70.041 68.868 0.017 0.000 1.328 106 T HN 0.809 nan 8.240 nan 0.000 0.509 107 H N 0.813 119.905 119.070 0.037 0.000 2.871 107 H HA 0.382 4.945 4.556 0.011 0.000 0.355 107 H C 0.027 175.371 175.328 0.028 0.000 1.092 107 H CA -0.311 55.760 56.048 0.039 0.000 1.420 107 H CB 0.259 30.039 29.762 0.030 0.000 1.400 107 H HN 0.217 nan 8.280 nan 0.000 0.604 108 L N 3.405 124.723 121.223 0.158 0.000 2.361 108 L HA 0.158 4.505 4.340 0.012 0.000 0.278 108 L C -0.825 176.089 176.870 0.073 0.000 1.113 108 L CA -0.085 54.814 54.840 0.098 0.000 0.849 108 L CB 0.061 42.181 42.059 0.103 0.000 1.155 108 L HN 0.540 nan 8.230 nan 0.000 0.452 109 M N 3.862 123.475 119.600 0.022 0.000 2.423 109 M HA 0.378 4.865 4.480 0.012 0.000 0.335 109 M C 1.133 177.425 176.300 -0.013 0.000 1.177 109 M CA -0.345 54.949 55.300 -0.010 0.000 1.038 109 M CB 0.926 33.494 32.600 -0.055 0.000 1.641 109 M HN 0.670 nan 8.290 nan 0.000 0.455 110 G N 1.283 110.080 108.800 -0.004 0.000 2.441 110 G HA2 0.437 4.404 3.960 0.012 0.000 0.212 110 G HA3 0.437 4.404 3.960 0.012 0.000 0.212 110 G C 0.163 175.065 174.900 0.003 0.000 1.164 110 G CA 0.701 45.807 45.100 0.011 0.000 0.811 110 G HN 0.817 nan 8.290 nan 0.000 0.535 111 A N -0.085 122.722 122.820 -0.021 0.000 2.610 111 A HA 0.586 4.913 4.320 0.012 0.000 0.291 111 A C -1.562 175.992 177.584 -0.051 0.000 1.086 111 A CA -0.265 51.758 52.037 -0.023 0.000 0.677 111 A CB 1.149 20.145 19.000 -0.007 0.000 1.278 111 A HN 0.219 nan 8.150 nan 0.000 0.414 112 D N -0.241 120.128 120.400 -0.051 0.000 2.432 112 D HA 0.365 5.012 4.640 0.012 0.000 0.258 112 D C 1.017 177.279 176.300 -0.064 0.000 1.146 112 D CA -0.650 53.307 54.000 -0.071 0.000 1.015 112 D CB 0.381 41.137 40.800 -0.073 0.000 1.107 112 D HN 0.374 nan 8.370 nan 0.000 0.529 113 L N 0.525 121.699 121.223 -0.082 0.000 2.081 113 L HA -0.190 4.157 4.340 0.012 0.000 0.212 113 L C 1.526 178.367 176.870 -0.048 0.000 1.080 113 L CA 1.814 56.609 54.840 -0.075 0.000 0.754 113 L CB -1.064 40.937 42.059 -0.098 0.000 0.893 113 L HN 0.356 nan 8.230 nan 0.000 0.433 114 N N 0.280 118.956 118.700 -0.040 0.000 2.043 114 N HA -0.208 4.539 4.740 0.012 0.000 0.193 114 N C 1.558 177.066 175.510 -0.004 0.000 1.037 114 N CA 2.033 55.077 53.050 -0.011 0.000 0.851 114 N CB -0.697 37.789 38.487 -0.002 0.000 1.027 114 N HN 0.595 nan 8.380 nan 0.000 0.422 115 N N 0.758 119.454 118.700 -0.007 0.000 2.104 115 N HA -0.096 4.651 4.740 0.012 0.000 0.190 115 N C 1.635 177.139 175.510 -0.009 0.000 1.024 115 N CA 0.667 53.717 53.050 -0.000 0.000 0.853 115 N CB -0.028 38.461 38.487 0.003 0.000 1.008 115 N HN 0.117 nan 8.380 nan 0.000 0.424 116 I N 1.021 121.576 120.570 -0.024 0.000 2.099 116 I HA -0.205 3.972 4.170 0.012 0.000 0.239 116 I C 2.280 178.378 176.117 -0.033 0.000 1.066 116 I CA 1.158 62.435 61.300 -0.038 0.000 1.324 116 I CB -1.216 36.750 38.000 -0.057 0.000 1.037 116 I HN 0.011 nan 8.210 nan 0.000 0.401 117 V N 1.179 121.080 119.914 -0.022 0.000 2.392 117 V HA -0.259 3.868 4.120 0.012 0.000 0.249 117 V C 2.616 178.712 176.094 0.004 0.000 1.059 117 V CA 1.688 63.983 62.300 -0.008 0.000 1.051 117 V CB -0.726 31.100 31.823 0.006 0.000 0.658 117 V HN 0.438 nan 8.190 nan 0.000 0.455 118 K N -0.708 119.696 120.400 0.007 0.000 2.217 118 K HA -0.147 4.180 4.320 0.012 0.000 0.202 118 K C 1.985 178.591 176.600 0.010 0.000 1.051 118 K CA 1.698 57.993 56.287 0.014 0.000 0.952 118 K CB -0.270 32.241 32.500 0.018 0.000 0.736 118 K HN 0.538 nan 8.250 nan 0.000 0.453 119 C N 1.183 120.484 119.300 0.002 0.000 2.495 119 C HA 0.095 4.562 4.460 0.012 0.000 0.275 119 C C 0.944 175.935 174.990 0.001 0.000 1.392 119 C CA -0.169 58.850 59.018 0.001 0.000 1.766 119 C CB -0.382 27.356 27.740 -0.003 0.000 1.933 119 C HN 0.557 nan 8.230 nan 0.000 0.519 120 Q N -0.881 118.916 119.800 -0.004 0.000 2.687 120 Q HA 0.306 4.653 4.340 0.012 0.000 0.295 120 Q C -1.685 174.321 176.000 0.010 0.000 0.920 120 Q CA -0.695 55.109 55.803 0.003 0.000 0.766 120 Q CB 1.013 29.747 28.738 -0.006 0.000 1.467 120 Q HN -0.140 nan 8.270 nan 0.000 0.415 121 K N 1.830 122.249 120.400 0.031 0.000 2.276 121 K HA 0.427 4.754 4.320 0.012 0.000 0.285 121 K C -0.626 176.028 176.600 0.089 0.000 1.062 121 K CA -0.276 56.042 56.287 0.051 0.000 0.918 121 K CB 0.110 32.642 32.500 0.053 0.000 1.055 121 K HN 0.621 nan 8.250 nan 0.000 0.477 122 L N 3.460 124.741 121.223 0.098 0.000 2.326 122 L HA 0.212 4.559 4.340 0.012 0.000 0.278 122 L C 1.190 178.218 176.870 0.264 0.000 1.092 122 L CA -0.526 54.439 54.840 0.209 0.000 0.810 122 L CB 1.142 43.273 42.059 0.120 0.000 1.153 122 L HN 0.687 nan 8.230 nan 0.000 0.439 123 T N -2.481 112.314 114.554 0.401 0.000 2.849 123 T HA 0.030 4.387 4.350 0.012 0.000 0.284 123 T C 0.768 175.533 174.700 0.108 0.000 1.004 123 T CA -0.622 61.550 62.100 0.120 0.000 1.021 123 T CB 1.324 70.140 68.868 -0.088 0.000 1.013 123 T HN 0.652 nan 8.240 nan 0.000 0.527 124 D N 0.126 120.570 120.400 0.074 0.000 2.182 124 D HA -0.164 4.483 4.640 0.012 0.000 0.201 124 D C 1.582 177.944 176.300 0.103 0.000 0.986 124 D CA 1.507 55.569 54.000 0.105 0.000 0.847 124 D CB -0.378 40.481 40.800 0.097 0.000 0.942 124 D HN 0.807 nan 8.370 nan 0.000 0.467 125 D N -1.279 119.139 120.400 0.030 0.000 2.117 125 D HA -0.189 4.458 4.640 0.012 0.000 0.197 125 D C 1.792 178.159 176.300 0.112 0.000 0.987 125 D CA 1.504 55.524 54.000 0.032 0.000 0.829 125 D CB -0.260 40.487 40.800 -0.089 0.000 0.961 125 D HN 0.450 nan 8.370 nan 0.000 0.460 126 H N -1.045 118.106 119.070 0.136 0.000 2.293 126 H HA -0.064 4.499 4.556 0.012 0.000 0.300 126 H C 2.288 177.701 175.328 0.142 0.000 1.082 126 H CA 1.414 57.554 56.048 0.153 0.000 1.308 126 H CB 0.048 29.874 29.762 0.107 0.000 1.375 126 H HN 0.016 nan 8.280 nan 0.000 0.495 127 V N 0.775 120.842 119.914 0.255 0.000 2.332 127 V HA -0.300 3.827 4.120 0.012 0.000 0.248 127 V C 2.313 178.534 176.094 0.211 0.000 1.055 127 V CA 1.860 64.275 62.300 0.192 0.000 1.038 127 V CB -0.564 31.362 31.823 0.172 0.000 0.651 127 V HN 0.458 nan 8.190 nan 0.000 0.450 128 Q N -1.130 118.787 119.800 0.195 0.000 2.030 128 Q HA -0.239 4.108 4.340 0.012 0.000 0.204 128 Q C 2.203 178.282 176.000 0.130 0.000 0.986 128 Q CA 2.261 58.134 55.803 0.117 0.000 0.843 128 Q CB -0.245 28.493 28.738 -0.001 0.000 0.904 128 Q HN 0.620 nan 8.270 nan 0.000 0.420 129 F N 0.812 120.618 119.950 -0.241 0.000 2.171 129 F HA -0.165 4.369 4.527 0.011 0.000 0.300 129 F C 1.725 177.443 175.800 -0.138 0.000 1.090 129 F CA 1.148 58.852 58.000 -0.493 0.000 1.293 129 F CB -0.279 38.522 39.000 -0.331 0.000 1.013 129 F HN 0.028 nan 8.300 nan 0.000 0.486 130 L N -0.416 120.760 121.223 -0.078 0.000 2.027 130 L HA -0.239 4.108 4.340 0.012 0.000 0.206 130 L C 2.416 179.205 176.870 -0.135 0.000 1.074 130 L CA 0.819 55.556 54.840 -0.172 0.000 0.745 130 L CB -0.665 41.366 42.059 -0.048 0.000 0.898 130 L HN 0.063 nan 8.230 nan 0.000 0.433 131 I N -1.040 119.548 120.570 0.031 0.000 2.493 131 I HA -0.295 3.882 4.170 0.012 0.000 0.254 131 I C 2.455 178.518 176.117 -0.089 0.000 1.160 131 I CA 1.411 62.751 61.300 0.066 0.000 1.445 131 I CB -1.174 37.013 38.000 0.312 0.000 1.086 131 I HN 0.292 nan 8.210 nan 0.000 0.433 132 Y N 2.383 122.532 120.300 -0.253 0.000 2.145 132 Y HA -0.251 4.305 4.550 0.010 0.000 0.286 132 Y C 2.675 178.323 175.900 -0.420 0.000 1.145 132 Y CA 1.803 59.542 58.100 -0.601 0.000 1.148 132 Y CB -0.390 37.804 38.460 -0.444 0.000 0.981 132 Y HN 0.205 nan 8.280 nan 0.000 0.507 133 Q N -0.030 119.465 119.800 -0.507 0.000 2.124 133 Q HA -0.159 4.188 4.340 0.012 0.000 0.202 133 Q C 2.329 178.084 176.000 -0.409 0.000 0.977 133 Q CA 2.037 57.538 55.803 -0.504 0.000 0.850 133 Q CB -0.197 28.257 28.738 -0.473 0.000 0.901 133 Q HN 0.568 nan 8.270 nan 0.000 0.429 134 I N 0.497 120.860 120.570 -0.345 0.000 2.226 134 I HA -0.294 3.884 4.170 0.012 0.000 0.245 134 I C 2.070 178.001 176.117 -0.311 0.000 1.100 134 I CA 1.174 62.301 61.300 -0.288 0.000 1.374 134 I CB -0.221 37.643 38.000 -0.226 0.000 1.057 134 I HN 0.202 nan 8.210 nan 0.000 0.413 135 L N 0.048 121.058 121.223 -0.355 0.000 2.217 135 L HA -0.123 4.224 4.340 0.012 0.000 0.211 135 L C 2.710 179.361 176.870 -0.364 0.000 1.107 135 L CA 0.851 55.490 54.840 -0.335 0.000 0.783 135 L CB -0.481 41.370 42.059 -0.347 0.000 0.919 135 L HN 0.201 nan 8.230 nan 0.000 0.442 136 R N 0.347 120.553 120.500 -0.490 0.000 2.075 136 R HA -0.111 4.237 4.340 0.012 0.000 0.232 136 R C 2.230 178.350 176.300 -0.299 0.000 1.126 136 R CA 1.431 57.299 56.100 -0.387 0.000 0.963 136 R CB -0.354 29.641 30.300 -0.508 0.000 0.858 136 R HN 0.337 nan 8.270 nan 0.000 0.435 137 G N 0.476 109.075 108.800 -0.334 0.000 2.421 137 G HA2 -0.157 3.810 3.960 0.012 0.000 0.217 137 G HA3 -0.157 3.810 3.960 0.012 0.000 0.217 137 G C 1.414 176.124 174.900 -0.316 0.000 1.143 137 G CA 0.118 44.950 45.100 -0.446 0.000 0.784 137 G HN 0.206 nan 8.290 nan 0.000 0.541 138 L N 0.105 121.141 121.223 -0.312 0.000 2.093 138 L HA -0.002 4.345 4.340 0.012 0.000 0.208 138 L C 2.838 179.468 176.870 -0.400 0.000 1.085 138 L CA 1.413 56.003 54.840 -0.416 0.000 0.755 138 L CB -0.232 41.555 42.059 -0.454 0.000 0.904 138 L HN 0.275 nan 8.230 nan 0.000 0.435 139 K N -0.407 119.858 120.400 -0.225 0.000 2.063 139 K HA -0.284 4.043 4.320 0.012 0.000 0.208 139 K C 2.231 178.825 176.600 -0.011 0.000 1.048 139 K CA 1.811 58.053 56.287 -0.074 0.000 0.928 139 K CB -0.333 32.148 32.500 -0.031 0.000 0.713 139 K HN 0.200 nan 8.250 nan 0.000 0.442 140 Y N 1.257 121.434 120.300 -0.205 0.000 2.133 140 Y HA -0.164 4.392 4.550 0.010 0.000 0.287 140 Y C 1.885 177.753 175.900 -0.053 0.000 1.134 140 Y CA 1.835 59.841 58.100 -0.158 0.000 1.133 140 Y CB -0.185 38.017 38.460 -0.431 0.000 0.987 140 Y HN -0.010 nan 8.280 nan 0.000 0.502 141 I N -0.134 120.494 120.570 0.097 0.000 2.151 141 I HA -0.415 3.763 4.170 0.012 0.000 0.243 141 I C 2.238 178.429 176.117 0.122 0.000 1.080 141 I CA 2.058 63.427 61.300 0.115 0.000 1.339 141 I CB -0.621 37.495 38.000 0.194 0.000 1.039 141 I HN 0.403 nan 8.210 nan 0.000 0.409 142 H N -0.385 118.693 119.070 0.014 0.000 2.457 142 H HA -0.102 4.460 4.556 0.011 0.000 0.294 142 H C 2.471 177.793 175.328 -0.011 0.000 1.064 142 H CA 1.073 57.131 56.048 0.017 0.000 1.330 142 H CB 0.115 29.896 29.762 0.032 0.000 1.395 142 H HN 0.393 nan 8.280 nan 0.000 0.541 143 S N 0.504 116.249 115.700 0.076 0.000 2.474 143 S HA -0.011 4.466 4.470 0.012 0.000 0.235 143 S C 1.947 176.538 174.600 -0.015 0.000 0.997 143 S CA 0.581 58.790 58.200 0.014 0.000 0.949 143 S CB 0.124 63.306 63.200 -0.029 0.000 0.766 143 S HN 0.386 nan 8.310 nan 0.000 0.517 144 A N 0.767 123.561 122.820 -0.044 0.000 2.345 144 A HA 0.338 4.665 4.320 0.012 0.000 0.225 144 A C 0.352 177.950 177.584 0.025 0.000 1.243 144 A CA 0.176 52.201 52.037 -0.021 0.000 0.875 144 A CB -0.226 18.723 19.000 -0.085 0.000 0.929 144 A HN 0.336 nan 8.150 nan 0.000 0.502 145 D N -0.812 119.612 120.400 0.039 0.000 2.800 145 D HA -0.139 4.508 4.640 0.012 0.000 0.232 145 D C -0.343 175.995 176.300 0.063 0.000 1.137 145 D CA 1.019 55.046 54.000 0.046 0.000 0.718 145 D CB -1.451 39.375 40.800 0.044 0.000 1.084 145 D HN 0.552 nan 8.370 nan 0.000 0.432 146 I N 0.405 121.016 120.570 0.068 0.000 2.493 146 I HA 0.435 4.612 4.170 0.012 0.000 0.298 146 I C 0.625 176.858 176.117 0.193 0.000 0.998 146 I CA -0.858 60.486 61.300 0.073 0.000 1.137 146 I CB 1.754 39.726 38.000 -0.046 0.000 1.310 146 I HN -0.146 nan 8.210 nan 0.000 0.445 147 I N 4.668 125.356 120.570 0.197 0.000 2.418 147 I HA 0.208 4.385 4.170 0.012 0.000 0.287 147 I C 1.014 177.294 176.117 0.271 0.000 1.008 147 I CA -0.607 60.844 61.300 0.250 0.000 1.104 147 I CB 1.675 39.807 38.000 0.220 0.000 1.264 147 I HN 0.687 nan 8.210 nan 0.000 0.438 148 H N 6.394 125.590 119.070 0.209 0.000 2.270 148 H HA -0.065 4.498 4.556 0.011 0.000 0.299 148 H C 1.348 176.713 175.328 0.060 0.000 1.077 148 H CA 2.369 58.485 56.048 0.114 0.000 1.294 148 H CB 0.425 30.140 29.762 -0.078 0.000 1.371 148 H HN 0.676 nan 8.280 nan 0.000 0.491 149 R N -1.178 119.448 120.500 0.209 0.000 3.606 149 R HA -0.178 4.169 4.340 0.012 0.000 0.439 149 R C -0.286 176.068 176.300 0.089 0.000 0.585 149 R CA 1.443 57.570 56.100 0.045 0.000 1.521 149 R CB -1.273 29.004 30.300 -0.038 0.000 2.112 149 R HN 0.368 nan 8.270 nan 0.000 0.375 150 D N 0.184 120.763 120.400 0.300 0.000 2.945 150 D HA 0.181 4.828 4.640 0.012 0.000 0.366 150 D C -1.228 175.124 176.300 0.087 0.000 1.352 150 D CA -0.356 53.753 54.000 0.181 0.000 0.810 150 D CB 0.386 41.292 40.800 0.177 0.000 1.170 150 D HN -0.017 nan 8.370 nan 0.000 0.461 151 L N 2.341 123.499 121.223 -0.108 0.000 2.418 151 L HA 0.320 4.667 4.340 0.012 0.000 0.274 151 L C 0.127 176.808 176.870 -0.315 0.000 1.135 151 L CA 0.633 55.224 54.840 -0.415 0.000 0.870 151 L CB -0.108 41.719 42.059 -0.386 0.000 1.154 151 L HN 0.194 nan 8.230 nan 0.000 0.462 152 K N 3.292 123.441 120.400 -0.417 0.000 2.597 152 K HA 0.466 4.793 4.320 0.012 0.000 0.282 152 K C -2.761 173.536 176.600 -0.505 0.000 0.975 152 K CA -1.607 54.280 56.287 -0.665 0.000 0.867 152 K CB 0.809 32.911 32.500 -0.662 0.000 1.465 152 K HN -0.009 nan 8.250 nan 0.000 0.417 153 P HA -0.283 nan 4.420 nan 0.000 0.218 153 P C 1.226 178.404 177.300 -0.202 0.000 1.150 153 P CA 2.121 65.048 63.100 -0.289 0.000 0.841 153 P CB 0.037 31.614 31.700 -0.204 0.000 0.784 154 S N -2.612 112.974 115.700 -0.190 0.000 2.555 154 S HA -0.007 4.470 4.470 0.012 0.000 0.230 154 S C 1.406 175.934 174.600 -0.120 0.000 0.978 154 S CA 0.603 58.732 58.200 -0.118 0.000 0.934 154 S CB -0.836 62.316 63.200 -0.080 0.000 0.766 154 S HN 0.069 nan 8.310 nan 0.000 0.533 155 N N 1.071 119.673 118.700 -0.164 0.000 2.238 155 N HA 0.372 5.119 4.740 0.012 0.000 0.222 155 N C -0.947 174.448 175.510 -0.192 0.000 1.133 155 N CA 0.082 53.040 53.050 -0.152 0.000 0.854 155 N CB 0.478 38.874 38.487 -0.153 0.000 1.041 155 N HN 0.463 nan 8.380 nan 0.000 0.510 156 L N 0.693 121.806 121.223 -0.184 0.000 2.342 156 L HA 0.612 4.959 4.340 0.012 0.000 0.276 156 L C -0.152 176.634 176.870 -0.139 0.000 0.997 156 L CA -0.909 53.824 54.840 -0.180 0.000 0.838 156 L CB 1.772 43.712 42.059 -0.198 0.000 1.224 156 L HN -0.140 nan 8.230 nan 0.000 0.416 157 A N 3.867 126.613 122.820 -0.124 0.000 2.331 157 A HA 0.800 5.127 4.320 0.012 0.000 0.283 157 A C -0.310 177.215 177.584 -0.097 0.000 1.142 157 A CA -0.348 51.627 52.037 -0.104 0.000 0.812 157 A CB 0.930 19.874 19.000 -0.093 0.000 1.074 157 A HN 0.435 nan 8.150 nan 0.000 0.497 158 V N 3.045 122.911 119.914 -0.080 0.000 2.789 158 V HA 0.443 4.570 4.120 0.012 0.000 0.311 158 V C -0.431 175.637 176.094 -0.044 0.000 1.073 158 V CA -0.940 61.318 62.300 -0.071 0.000 0.921 158 V CB 1.982 33.761 31.823 -0.073 0.000 1.009 158 V HN 1.117 nan 8.190 nan 0.000 0.426 159 N N 1.346 120.029 118.700 -0.028 0.000 2.741 159 N HA 0.336 5.083 4.740 0.012 0.000 0.310 159 N C 0.497 176.012 175.510 0.009 0.000 1.295 159 N CA -0.851 52.195 53.050 -0.007 0.000 0.893 159 N CB 0.699 39.186 38.487 -0.001 0.000 1.247 159 N HN 0.580 nan 8.380 nan 0.000 0.596 160 E N -1.141 119.070 120.200 0.017 0.000 2.331 160 E HA -0.126 4.232 4.350 0.012 0.000 0.199 160 E C -0.304 176.323 176.600 0.046 0.000 1.008 160 E CA 0.957 57.371 56.400 0.024 0.000 0.843 160 E CB -0.109 29.606 29.700 0.025 0.000 0.761 160 E HN 0.523 nan 8.360 nan 0.000 0.507 161 D N -0.487 119.951 120.400 0.064 0.000 2.388 161 D HA 0.040 4.687 4.640 0.012 0.000 0.221 161 D C 0.252 176.665 176.300 0.188 0.000 1.133 161 D CA -0.045 54.019 54.000 0.106 0.000 0.831 161 D CB 0.308 41.166 40.800 0.096 0.000 0.962 161 D HN 0.071 nan 8.370 nan 0.000 0.502 162 C N 1.741 121.127 119.300 0.144 0.000 4.397 162 C HA -0.204 4.263 4.460 0.012 0.000 0.291 162 C C 0.441 175.524 174.990 0.154 0.000 1.408 162 C CA 0.271 59.400 59.018 0.185 0.000 1.971 162 C CB -2.277 25.694 27.740 0.384 0.000 1.258 162 C HN 0.327 nan 8.230 nan 0.000 0.795 163 E N -0.029 120.217 120.200 0.078 0.000 2.249 163 E HA 0.643 5.000 4.350 0.012 0.000 0.280 163 E C -0.080 176.452 176.600 -0.113 0.000 1.016 163 E CA -0.171 56.213 56.400 -0.027 0.000 0.830 163 E CB 1.199 30.916 29.700 0.027 0.000 1.081 163 E HN 0.591 nan 8.360 nan 0.000 0.395 164 L N 2.120 123.226 121.223 -0.194 0.000 2.370 164 L HA 0.625 4.973 4.340 0.012 0.000 0.266 164 L C -1.491 175.287 176.870 -0.154 0.000 1.002 164 L CA -0.660 54.074 54.840 -0.176 0.000 0.818 164 L CB 1.402 43.328 42.059 -0.222 0.000 1.325 164 L HN 0.384 nan 8.230 nan 0.000 0.418 165 K N 4.294 124.618 120.400 -0.127 0.000 2.422 165 K HA 0.565 4.892 4.320 0.012 0.000 0.251 165 K C -1.291 175.241 176.600 -0.114 0.000 0.933 165 K CA -0.405 55.824 56.287 -0.097 0.000 0.798 165 K CB 2.534 34.998 32.500 -0.060 0.000 1.238 165 K HN 0.507 nan 8.250 nan 0.000 0.428 166 I N 5.181 125.682 120.570 -0.115 0.000 2.395 166 I HA 0.297 4.474 4.170 0.012 0.000 0.289 166 I C -0.278 175.764 176.117 -0.124 0.000 1.023 166 I CA -0.410 60.777 61.300 -0.187 0.000 1.350 166 I CB 0.360 38.206 38.000 -0.256 0.000 1.409 166 I HN 0.407 nan 8.210 nan 0.000 0.507 167 L N 2.615 123.752 121.223 -0.144 0.000 2.218 167 L HA 0.555 4.902 4.340 0.012 0.000 0.243 167 L C 0.188 177.043 176.870 -0.024 0.000 1.132 167 L CA -0.957 53.874 54.840 -0.016 0.000 1.052 167 L CB 0.211 42.279 42.059 0.014 0.000 1.599 167 L HN 0.457 nan 8.230 nan 0.000 0.468 168 D N 0.847 121.300 120.400 0.089 0.000 2.810 168 D HA -0.207 4.440 4.640 0.012 0.000 0.224 168 D C -0.764 175.521 176.300 -0.025 0.000 1.222 168 D CA 0.484 54.529 54.000 0.075 0.000 0.698 168 D CB -0.271 40.551 40.800 0.036 0.000 0.961 168 D HN 0.280 nan 8.370 nan 0.000 0.403 169 F N -0.227 119.578 119.950 -0.242 0.000 2.563 169 F HA 0.233 4.767 4.527 0.011 0.000 0.363 169 F C 2.053 177.618 175.800 -0.392 0.000 1.123 169 F CA 0.531 58.124 58.000 -0.679 0.000 1.307 169 F CB 0.584 39.337 39.000 -0.410 0.000 1.115 169 F HN 0.117 nan 8.300 nan 0.000 0.592 170 G N 2.552 111.187 108.800 -0.276 0.000 3.574 170 G HA2 0.389 4.356 3.960 0.012 0.000 0.262 170 G HA3 0.389 4.356 3.960 0.012 0.000 0.262 170 G C -0.122 174.785 174.900 0.012 0.000 1.231 170 G CA -0.141 44.938 45.100 -0.035 0.000 1.608 170 G HN 0.773 nan 8.290 nan 0.000 0.628 171 L N -0.503 120.733 121.223 0.021 0.000 2.422 171 L HA 0.849 5.196 4.340 0.012 0.000 0.256 171 L C 0.952 177.839 176.870 0.028 0.000 1.202 171 L CA 0.355 55.219 54.840 0.040 0.000 1.119 171 L CB -0.556 41.530 42.059 0.045 0.000 1.383 171 L HN 0.831 nan 8.230 nan 0.000 0.411 172 A N 0.574 123.411 122.820 0.028 0.000 3.402 172 A HA 0.890 5.218 4.320 0.012 0.000 0.115 172 A C 0.720 178.317 177.584 0.021 0.000 1.337 172 A CA 1.452 53.498 52.037 0.014 0.000 1.496 172 A CB -0.084 18.911 19.000 -0.009 0.000 1.304 172 A HN 2.442 nan 8.150 nan 0.000 0.582 173 R N -0.265 120.242 120.500 0.011 0.000 3.429 173 R HA 0.548 4.895 4.340 0.012 0.000 0.277 173 R C -1.721 174.582 176.300 0.004 0.000 0.978 173 R CA 0.095 56.214 56.100 0.033 0.000 0.891 173 R CB -0.354 29.962 30.300 0.027 0.000 1.299 173 R HN 1.188 nan 8.270 nan 0.000 0.541 174 H N 2.170 121.241 119.070 0.002 0.000 2.762 174 H HA 0.383 4.946 4.556 0.012 0.000 0.310 174 H C 0.031 175.360 175.328 0.001 0.000 1.004 174 H CA 0.684 56.728 56.048 -0.005 0.000 1.267 174 H CB 1.508 31.261 29.762 -0.015 0.000 1.437 174 H HN 1.093 nan 8.280 nan 0.000 0.498 175 T N 1.584 116.180 114.554 0.069 0.000 2.656 175 T HA -0.135 4.222 4.350 0.012 0.000 0.258 175 T C 0.962 175.717 174.700 0.092 0.000 1.020 175 T CA -0.014 62.123 62.100 0.061 0.000 1.191 175 T CB 0.177 69.063 68.868 0.030 0.000 1.004 175 T HN 0.516 nan 8.240 nan 0.000 0.498 176 D N 2.058 122.500 120.400 0.070 0.000 2.357 176 D HA -0.150 4.497 4.640 0.012 0.000 0.216 176 D C 1.159 177.501 176.300 0.071 0.000 0.973 176 D CA 1.248 55.291 54.000 0.072 0.000 0.912 176 D CB -0.329 40.495 40.800 0.039 0.000 0.900 176 D HN 0.782 nan 8.370 nan 0.000 0.501 177 D N 0.656 121.090 120.400 0.057 0.000 2.213 177 D HA -0.107 4.540 4.640 0.012 0.000 0.205 177 D C 1.667 177.998 176.300 0.052 0.000 0.961 177 D CA 0.803 54.832 54.000 0.048 0.000 0.853 177 D CB -0.032 40.787 40.800 0.032 0.000 0.967 177 D HN 0.465 nan 8.370 nan 0.000 0.496 178 E N -0.443 119.799 120.200 0.068 0.000 2.502 178 E HA -0.058 4.299 4.350 0.012 0.000 0.194 178 E C 1.004 177.616 176.600 0.019 0.000 1.062 178 E CA 0.251 56.690 56.400 0.065 0.000 0.867 178 E CB -0.015 29.765 29.700 0.133 0.000 0.888 178 E HN 0.320 nan 8.360 nan 0.000 0.510 179 M N 1.196 120.813 119.600 0.030 0.000 2.356 179 M HA 0.160 4.648 4.480 0.012 0.000 0.262 179 M C 0.019 176.351 176.300 0.052 0.000 1.097 179 M CA 0.307 55.590 55.300 -0.027 0.000 0.991 179 M CB 0.822 33.431 32.600 0.015 0.000 1.450 179 M HN -0.126 nan 8.290 nan 0.000 0.495 180 T N 1.236 115.840 114.554 0.083 0.000 2.806 180 T HA 0.588 4.945 4.350 0.012 0.000 0.290 180 T C 0.822 175.576 174.700 0.090 0.000 0.966 180 T CA 0.538 62.716 62.100 0.129 0.000 1.060 180 T CB 1.564 70.487 68.868 0.091 0.000 0.927 180 T HN 0.644 nan 8.240 nan 0.000 0.485 181 G N 2.006 110.890 108.800 0.141 0.000 2.542 181 G HA2 -0.253 3.714 3.960 0.012 0.000 0.235 181 G HA3 -0.253 3.714 3.960 0.012 0.000 0.235 181 G C -0.592 174.441 174.900 0.221 0.000 1.286 181 G CA -0.477 44.723 45.100 0.167 0.000 0.904 181 G HN 0.758 nan 8.290 nan 0.000 0.577 182 Y N 1.821 122.210 120.300 0.149 0.000 2.570 182 Y HA 0.462 5.020 4.550 0.012 0.000 0.336 182 Y C 0.927 176.897 175.900 0.117 0.000 1.284 182 Y CA 0.036 58.316 58.100 0.300 0.000 1.761 182 Y CB -0.295 38.329 38.460 0.274 0.000 1.724 182 Y HN 0.987 nan 8.280 nan 0.000 0.455 183 V N 0.816 120.490 119.914 -0.399 0.000 2.656 183 V HA 0.736 4.863 4.120 0.012 0.000 0.307 183 V C 0.654 175.704 176.094 -1.740 0.000 1.051 183 V CA -0.383 61.430 62.300 -0.811 0.000 0.893 183 V CB 1.157 32.739 31.823 -0.402 0.000 0.999 183 V HN 0.466 nan 8.190 nan 0.000 0.426 184 A N 2.698 124.517 122.820 -1.668 0.000 2.070 184 A HA -0.052 4.275 4.320 0.012 0.000 0.220 184 A C 2.039 179.285 177.584 -0.563 0.000 1.159 184 A CA 2.104 53.349 52.037 -1.320 0.000 0.656 184 A CB -0.887 17.803 19.000 -0.517 0.000 0.800 184 A HN 1.486 nan 8.150 nan 0.000 0.453 185 T N -3.064 111.188 114.554 -0.504 0.000 3.025 185 T HA -0.090 4.267 4.350 0.012 0.000 0.270 185 T C 1.662 176.162 174.700 -0.334 0.000 1.126 185 T CA 1.415 63.300 62.100 -0.358 0.000 1.105 185 T CB -0.141 68.502 68.868 -0.376 0.000 0.884 185 T HN 0.539 nan 8.240 nan 0.000 0.522 186 R N -1.512 118.757 120.500 -0.385 0.000 2.394 186 R HA 0.169 4.517 4.340 0.012 0.000 0.220 186 R C 1.234 177.509 176.300 -0.041 0.000 0.887 186 R CA -0.228 55.725 56.100 -0.245 0.000 1.034 186 R CB 0.206 30.317 30.300 -0.316 0.000 1.179 186 R HN 0.348 nan 8.270 nan 0.000 0.561 187 W N 0.195 121.406 121.300 -0.149 0.000 2.421 187 W HA -0.101 4.565 4.660 0.011 0.000 0.270 187 W C 0.676 177.024 176.519 -0.284 0.000 1.233 187 W CA 0.647 57.830 57.345 -0.270 0.000 1.226 187 W CB -0.578 28.581 29.460 -0.501 0.000 1.121 187 W HN 0.161 nan 8.180 nan 0.000 0.579 188 Y N -0.531 119.917 120.300 0.248 0.000 2.458 188 Y HA 0.252 4.809 4.550 0.012 0.000 0.256 188 Y C 1.104 177.163 175.900 0.264 0.000 1.159 188 Y CA -0.362 57.880 58.100 0.237 0.000 1.261 188 Y CB -0.269 38.255 38.460 0.107 0.000 1.119 188 Y HN -0.376 nan 8.280 nan 0.000 0.524 189 R N 1.358 122.013 120.500 0.258 0.000 2.390 189 R HA 0.521 4.869 4.340 0.012 0.000 0.291 189 R C 0.282 176.541 176.300 -0.069 0.000 1.070 189 R CA -0.384 55.768 56.100 0.086 0.000 1.014 189 R CB 0.858 31.117 30.300 -0.068 0.000 1.007 189 R HN 0.148 nan 8.270 nan 0.000 0.466 190 A N 5.286 127.956 122.820 -0.249 0.000 2.520 190 A HA 0.110 4.437 4.320 0.012 0.000 0.235 190 A C -1.253 175.877 177.584 -0.757 0.000 1.065 190 A CA -1.087 50.446 52.037 -0.839 0.000 0.764 190 A CB 0.007 18.737 19.000 -0.449 0.000 1.002 190 A HN 0.552 nan 8.150 nan 0.000 0.502 191 P HA -0.231 nan 4.420 nan 0.000 0.215 191 P C 1.169 177.821 177.300 -1.081 0.000 1.153 191 P CA 1.675 64.212 63.100 -0.939 0.000 0.853 191 P CB -0.043 31.092 31.700 -0.940 0.000 0.788 192 E N 0.417 120.147 120.200 -0.783 0.000 2.209 192 E HA -0.184 4.173 4.350 0.012 0.000 0.196 192 E C 2.051 178.468 176.600 -0.305 0.000 0.993 192 E CA 1.054 57.187 56.400 -0.445 0.000 0.819 192 E CB -1.075 28.628 29.700 0.004 0.000 0.745 192 E HN 0.341 nan 8.360 nan 0.000 0.477 193 I N -0.582 119.810 120.570 -0.297 0.000 3.265 193 I HA 0.020 4.197 4.170 0.012 0.000 0.282 193 I C 2.572 178.560 176.117 -0.215 0.000 1.207 193 I CA 0.180 61.372 61.300 -0.180 0.000 1.449 193 I CB 0.071 37.923 38.000 -0.248 0.000 1.121 193 I HN 0.022 nan 8.210 nan 0.000 0.442 194 M N 0.066 119.475 119.600 -0.319 0.000 2.254 194 M HA -0.066 4.421 4.480 0.012 0.000 0.265 194 M C 1.102 177.299 176.300 -0.171 0.000 1.066 194 M CA 1.811 56.965 55.300 -0.243 0.000 1.123 194 M CB 0.168 32.584 32.600 -0.307 0.000 1.388 194 M HN 0.260 nan 8.290 nan 0.000 0.425 195 L N -0.548 120.442 121.223 -0.388 0.000 2.766 195 L HA 0.223 4.570 4.340 0.012 0.000 0.242 195 L C 0.014 176.779 176.870 -0.176 0.000 1.136 195 L CA -0.206 54.453 54.840 -0.301 0.000 0.933 195 L CB -0.004 41.767 42.059 -0.479 0.000 1.241 195 L HN 0.362 nan 8.230 nan 0.000 0.522 196 N N -0.871 117.733 118.700 -0.160 0.000 2.756 196 N HA -0.224 4.523 4.740 0.012 0.000 0.248 196 N C 0.476 176.071 175.510 0.142 0.000 1.062 196 N CA 0.271 53.324 53.050 0.006 0.000 0.696 196 N CB -0.667 37.840 38.487 0.034 0.000 0.946 196 N HN 0.340 nan 8.380 nan 0.000 0.548 197 W N -0.145 121.149 121.300 -0.010 0.000 2.418 197 W HA 0.164 4.831 4.660 0.011 0.000 0.292 197 W C 1.467 177.957 176.519 -0.048 0.000 1.213 197 W CA 1.065 58.395 57.345 -0.024 0.000 1.283 197 W CB -0.438 29.007 29.460 -0.025 0.000 1.119 197 W HN 0.391 nan 8.180 nan 0.000 0.542 198 M N -2.848 116.862 119.600 0.184 0.000 3.419 198 M HA 0.306 4.793 4.480 0.012 0.000 0.287 198 M C -1.028 175.274 176.300 0.003 0.000 1.333 198 M CA -0.835 54.485 55.300 0.034 0.000 0.843 198 M CB 1.735 34.387 32.600 0.086 0.000 1.686 198 M HN -0.354 nan 8.290 nan 0.000 0.491 199 H N 2.320 121.400 119.070 0.017 0.000 2.944 199 H HA 0.309 4.873 4.556 0.012 0.000 0.278 199 H C -1.207 174.073 175.328 -0.079 0.000 1.083 199 H CA 0.288 56.278 56.048 -0.097 0.000 1.479 199 H CB -0.359 29.332 29.762 -0.118 0.000 1.486 199 H HN 0.528 nan 8.280 nan 0.000 0.493 200 Y N 2.740 123.124 120.300 0.140 0.000 2.336 200 Y HA 0.191 4.748 4.550 0.011 0.000 0.331 200 Y C 0.458 176.391 175.900 0.054 0.000 1.211 200 Y CA -1.168 56.975 58.100 0.072 0.000 1.346 200 Y CB 0.487 38.969 38.460 0.038 0.000 1.271 200 Y HN 0.497 nan 8.280 nan 0.000 0.538 201 N N 2.040 120.880 118.700 0.233 0.000 2.938 201 N HA 0.111 4.858 4.740 0.012 0.000 0.335 201 N C 0.464 176.071 175.510 0.162 0.000 1.358 201 N CA -0.379 52.747 53.050 0.127 0.000 0.812 201 N CB 0.056 38.572 38.487 0.049 0.000 1.233 201 N HN 0.876 nan 8.380 nan 0.000 0.593 202 Q N -1.184 118.607 119.800 -0.015 0.000 2.436 202 Q HA -0.011 4.336 4.340 0.012 0.000 0.209 202 Q C 0.623 176.577 176.000 -0.076 0.000 0.965 202 Q CA 1.412 57.097 55.803 -0.197 0.000 0.910 202 Q CB -0.762 27.538 28.738 -0.730 0.000 0.980 202 Q HN 0.714 nan 8.270 nan 0.000 0.491 203 T N -0.143 114.435 114.554 0.039 0.000 3.051 203 T HA -0.046 4.311 4.350 0.012 0.000 0.269 203 T C 1.929 176.739 174.700 0.183 0.000 1.127 203 T CA 0.868 63.045 62.100 0.129 0.000 1.107 203 T CB -0.445 68.502 68.868 0.131 0.000 0.898 203 T HN 0.350 nan 8.240 nan 0.000 0.517 204 V N 0.329 120.334 119.914 0.153 0.000 2.490 204 V HA -0.143 3.984 4.120 0.012 0.000 0.250 204 V C 2.019 178.229 176.094 0.193 0.000 1.061 204 V CA 1.665 64.045 62.300 0.133 0.000 1.064 204 V CB -0.691 31.134 31.823 0.003 0.000 0.670 204 V HN 0.215 nan 8.190 nan 0.000 0.461 205 D N 0.614 121.135 120.400 0.202 0.000 2.178 205 D HA -0.037 4.610 4.640 0.012 0.000 0.202 205 D C 2.191 178.604 176.300 0.187 0.000 0.974 205 D CA 1.238 55.359 54.000 0.202 0.000 0.841 205 D CB -0.045 40.939 40.800 0.306 0.000 0.953 205 D HN 0.407 nan 8.370 nan 0.000 0.478 206 I N 0.366 121.073 120.570 0.229 0.000 2.315 206 I HA -0.206 3.971 4.170 0.012 0.000 0.248 206 I C 2.388 178.620 176.117 0.191 0.000 1.117 206 I CA 0.642 62.051 61.300 0.180 0.000 1.404 206 I CB -1.037 37.075 38.000 0.186 0.000 1.071 206 I HN 0.274 nan 8.210 nan 0.000 0.419 207 W N 2.277 123.633 121.300 0.094 0.000 2.335 207 W HA -0.247 4.420 4.660 0.011 0.000 0.311 207 W C 2.521 179.115 176.519 0.124 0.000 1.213 207 W CA 1.939 59.351 57.345 0.112 0.000 1.274 207 W CB -0.284 29.234 29.460 0.097 0.000 1.148 207 W HN 0.106 nan 8.180 nan 0.000 0.498 208 S N 0.807 116.697 115.700 0.317 0.000 2.370 208 S HA -0.203 4.275 4.470 0.012 0.000 0.226 208 S C 1.832 176.481 174.600 0.082 0.000 1.033 208 S CA 1.786 60.120 58.200 0.225 0.000 1.011 208 S CB -0.827 62.466 63.200 0.156 0.000 0.852 208 S HN 0.144 nan 8.310 nan 0.000 0.457 209 V N 1.719 121.648 119.914 0.025 0.000 2.407 209 V HA -0.138 3.989 4.120 0.012 0.000 0.248 209 V C 2.629 178.696 176.094 -0.045 0.000 1.055 209 V CA 1.873 64.158 62.300 -0.024 0.000 1.049 209 V CB -1.528 30.279 31.823 -0.027 0.000 0.662 209 V HN 0.592 nan 8.190 nan 0.000 0.455 210 G N -1.189 107.556 108.800 -0.092 0.000 2.418 210 G HA2 -0.272 3.696 3.960 0.012 0.000 0.217 210 G HA3 -0.272 3.696 3.960 0.012 0.000 0.217 210 G C 1.742 176.524 174.900 -0.196 0.000 1.158 210 G CA 1.318 46.311 45.100 -0.178 0.000 0.771 210 G HN 0.532 nan 8.290 nan 0.000 0.545 211 C N 0.227 119.425 119.300 -0.170 0.000 2.429 211 C HA 0.043 4.510 4.460 0.012 0.000 0.277 211 C C 2.850 177.862 174.990 0.038 0.000 1.262 211 C CA 0.525 59.485 59.018 -0.096 0.000 1.733 211 C CB -0.926 26.860 27.740 0.076 0.000 2.010 211 C HN 0.477 nan 8.230 nan 0.000 0.483 212 I N 0.267 120.902 120.570 0.109 0.000 2.286 212 I HA -0.240 3.937 4.170 0.012 0.000 0.245 212 I C 2.593 178.716 176.117 0.009 0.000 1.104 212 I CA 1.567 62.923 61.300 0.092 0.000 1.397 212 I CB -0.443 37.552 38.000 -0.009 0.000 1.072 212 I HN 0.369 nan 8.210 nan 0.000 0.417 213 M N 0.995 120.572 119.600 -0.038 0.000 2.065 213 M HA -0.233 4.254 4.480 0.012 0.000 0.259 213 M C 2.476 178.709 176.300 -0.113 0.000 1.069 213 M CA 2.391 57.654 55.300 -0.062 0.000 1.110 213 M CB -0.206 32.340 32.600 -0.089 0.000 1.328 213 M HN 0.219 nan 8.290 nan 0.000 0.405 214 A N 0.004 122.713 122.820 -0.184 0.000 1.917 214 A HA -0.291 4.036 4.320 0.012 0.000 0.219 214 A C 2.027 179.586 177.584 -0.042 0.000 1.182 214 A CA 2.319 54.235 52.037 -0.201 0.000 0.633 214 A CB -1.158 17.735 19.000 -0.178 0.000 0.819 214 A HN 0.773 nan 8.150 nan 0.000 0.448 215 E N -0.537 119.644 120.200 -0.033 0.000 2.150 215 E HA -0.097 4.260 4.350 0.012 0.000 0.193 215 E C 1.895 178.506 176.600 0.019 0.000 0.985 215 E CA 0.696 57.097 56.400 0.001 0.000 0.814 215 E CB -0.143 29.584 29.700 0.045 0.000 0.752 215 E HN 0.664 nan 8.360 nan 0.000 0.466 216 L N 0.378 121.611 121.223 0.016 0.000 2.109 216 L HA -0.124 4.223 4.340 0.012 0.000 0.207 216 L C 2.370 179.259 176.870 0.032 0.000 1.086 216 L CA 0.566 55.422 54.840 0.028 0.000 0.760 216 L CB -0.129 41.949 42.059 0.032 0.000 0.910 216 L HN 0.245 nan 8.230 nan 0.000 0.437 217 L N -0.755 120.476 121.223 0.013 0.000 2.109 217 L HA -0.125 4.222 4.340 0.012 0.000 0.207 217 L C 2.568 179.467 176.870 0.050 0.000 1.086 217 L CA 1.776 56.629 54.840 0.021 0.000 0.760 217 L CB -0.542 41.494 42.059 -0.039 0.000 0.910 217 L HN 0.417 nan 8.230 nan 0.000 0.437 218 T N -4.818 109.771 114.554 0.059 0.000 3.014 218 T HA 0.209 4.566 4.350 0.012 0.000 0.250 218 T C 1.468 176.178 174.700 0.016 0.000 1.060 218 T CA 0.525 62.655 62.100 0.050 0.000 1.040 218 T CB 0.719 69.621 68.868 0.056 0.000 0.971 218 T HN 0.394 nan 8.240 nan 0.000 0.497 219 G N 1.982 110.792 108.800 0.017 0.000 2.148 219 G HA2 -0.205 3.762 3.960 0.012 0.000 0.254 219 G HA3 -0.205 3.762 3.960 0.012 0.000 0.254 219 G C -0.016 174.881 174.900 -0.005 0.000 0.981 219 G CA -0.063 45.045 45.100 0.013 0.000 0.670 219 G HN 0.679 nan 8.290 nan 0.000 0.528 220 R N 0.104 120.587 120.500 -0.028 0.000 2.686 220 R HA 0.520 4.867 4.340 0.012 0.000 0.283 220 R C -0.031 176.199 176.300 -0.117 0.000 0.978 220 R CA -0.503 55.554 56.100 -0.071 0.000 0.897 220 R CB 0.826 31.067 30.300 -0.098 0.000 1.192 220 R HN 0.139 nan 8.270 nan 0.000 0.457 221 T N 2.894 117.349 114.554 -0.166 0.000 2.908 221 T HA -0.036 4.321 4.350 0.012 0.000 0.301 221 T C 1.599 176.079 174.700 -0.367 0.000 1.019 221 T CA -0.083 61.852 62.100 -0.274 0.000 1.152 221 T CB 0.486 69.067 68.868 -0.478 0.000 0.966 221 T HN 0.355 nan 8.240 nan 0.000 0.540 222 L N 2.685 123.637 121.223 -0.452 0.000 2.044 222 L HA 0.224 4.571 4.340 0.012 0.000 0.205 222 L C 0.316 176.663 176.870 -0.872 0.000 1.075 222 L CA 1.748 56.160 54.840 -0.712 0.000 0.747 222 L CB -0.178 41.333 42.059 -0.915 0.000 0.903 222 L HN 0.634 nan 8.230 nan 0.000 0.435 223 F N 0.926 120.716 119.950 -0.267 0.000 2.584 223 F HA 0.401 4.935 4.527 0.011 0.000 0.328 223 F C -2.047 173.440 175.800 -0.523 0.000 1.407 223 F CA -2.666 55.185 58.000 -0.249 0.000 1.145 223 F CB 0.093 39.055 39.000 -0.063 0.000 1.440 223 F HN 0.017 nan 8.300 nan 0.000 0.580 224 P HA 0.103 nan 4.420 nan 0.000 0.225 224 P C 0.722 177.724 177.300 -0.498 0.000 1.768 224 P CA 0.277 62.609 63.100 -1.279 0.000 0.943 224 P CB 0.073 31.205 31.700 -0.947 0.000 1.936 225 G N 1.109 109.791 108.800 -0.198 0.000 2.491 225 G HA2 0.130 4.097 3.960 0.012 0.000 0.238 225 G HA3 0.130 4.097 3.960 0.012 0.000 0.238 225 G C 1.188 176.310 174.900 0.369 0.000 1.277 225 G CA -0.087 45.091 45.100 0.130 0.000 0.851 225 G HN 0.315 nan 8.290 nan 0.000 0.573 226 T N -1.678 113.074 114.554 0.331 0.000 3.088 226 T HA 0.185 4.542 4.350 0.012 0.000 0.259 226 T C 0.427 175.300 174.700 0.288 0.000 1.122 226 T CA 0.872 63.206 62.100 0.390 0.000 1.095 226 T CB -0.243 68.745 68.868 0.200 0.000 0.930 226 T HN 0.789 nan 8.240 nan 0.000 0.508 227 D N -1.982 118.557 120.400 0.230 0.000 2.725 227 D HA 0.179 4.826 4.640 0.012 0.000 0.292 227 D C 0.441 176.856 176.300 0.191 0.000 1.288 227 D CA -0.917 53.212 54.000 0.214 0.000 0.784 227 D CB 0.099 41.008 40.800 0.183 0.000 1.308 227 D HN -0.017 nan 8.370 nan 0.000 0.429 228 H N -0.530 118.570 119.070 0.049 0.000 2.353 228 H HA -0.095 4.468 4.556 0.012 0.000 0.298 228 H C 1.433 176.777 175.328 0.027 0.000 1.103 228 H CA 1.392 57.450 56.048 0.016 0.000 1.293 228 H CB 0.106 29.853 29.762 -0.026 0.000 1.372 228 H HN 0.308 nan 8.280 nan 0.000 0.501 229 I N 0.904 121.578 120.570 0.174 0.000 2.233 229 I HA -0.187 3.990 4.170 0.012 0.000 0.243 229 I C 2.327 178.526 176.117 0.137 0.000 1.093 229 I CA 1.116 62.502 61.300 0.144 0.000 1.380 229 I CB -1.008 37.052 38.000 0.100 0.000 1.067 229 I HN 0.204 nan 8.210 nan 0.000 0.413 230 D N 0.740 121.214 120.400 0.122 0.000 2.123 230 D HA -0.276 4.371 4.640 0.012 0.000 0.196 230 D C 2.242 178.597 176.300 0.092 0.000 0.992 230 D CA 1.510 55.573 54.000 0.105 0.000 0.833 230 D CB -0.032 40.834 40.800 0.110 0.000 0.954 230 D HN 0.343 nan 8.370 nan 0.000 0.455 231 Q N -0.825 119.030 119.800 0.092 0.000 2.124 231 Q HA -0.143 4.204 4.340 0.012 0.000 0.202 231 Q C 2.166 178.162 176.000 -0.008 0.000 0.977 231 Q CA 1.033 56.870 55.803 0.056 0.000 0.850 231 Q CB -0.220 28.552 28.738 0.057 0.000 0.901 231 Q HN 0.372 nan 8.270 nan 0.000 0.429 232 L N 0.872 122.107 121.223 0.020 0.000 2.083 232 L HA -0.143 4.204 4.340 0.012 0.000 0.209 232 L C 1.797 178.688 176.870 0.035 0.000 1.083 232 L CA 1.837 56.686 54.840 0.015 0.000 0.752 232 L CB -0.231 41.906 42.059 0.131 0.000 0.899 232 L HN 0.057 nan 8.230 nan 0.000 0.433 233 K N -1.034 119.408 120.400 0.069 0.000 2.057 233 K HA -0.139 4.188 4.320 0.012 0.000 0.207 233 K C 1.957 178.584 176.600 0.045 0.000 1.049 233 K CA 1.182 57.507 56.287 0.063 0.000 0.931 233 K CB -0.294 32.251 32.500 0.074 0.000 0.714 233 K HN 0.175 nan 8.250 nan 0.000 0.440 234 L N 1.182 122.433 121.223 0.047 0.000 2.042 234 L HA -0.156 4.191 4.340 0.012 0.000 0.210 234 L C 2.041 178.956 176.870 0.075 0.000 1.076 234 L CA 1.577 56.477 54.840 0.100 0.000 0.749 234 L CB -0.535 41.630 42.059 0.177 0.000 0.893 234 L HN 0.197 nan 8.230 nan 0.000 0.432 235 I N -1.313 119.147 120.570 -0.182 0.000 2.202 235 I HA -0.308 3.869 4.170 0.012 0.000 0.242 235 I C 2.258 178.367 176.117 -0.012 0.000 1.091 235 I CA 1.015 62.089 61.300 -0.376 0.000 1.368 235 I CB -0.221 37.491 38.000 -0.480 0.000 1.058 235 I HN 0.170 nan 8.210 nan 0.000 0.410 236 L N 0.096 121.335 121.223 0.027 0.000 2.201 236 L HA -0.166 4.181 4.340 0.012 0.000 0.212 236 L C 2.708 179.627 176.870 0.082 0.000 1.105 236 L CA 0.906 55.791 54.840 0.075 0.000 0.775 236 L CB -0.663 41.433 42.059 0.061 0.000 0.913 236 L HN 0.263 nan 8.230 nan 0.000 0.440 237 R N 0.507 121.050 120.500 0.072 0.000 2.073 237 R HA -0.200 4.147 4.340 0.012 0.000 0.234 237 R C 2.319 178.669 176.300 0.083 0.000 1.134 237 R CA 1.598 57.737 56.100 0.064 0.000 0.952 237 R CB -0.198 30.133 30.300 0.051 0.000 0.850 237 R HN 0.224 nan 8.270 nan 0.000 0.433 238 L N 0.549 121.847 121.223 0.124 0.000 2.023 238 L HA -0.095 4.253 4.340 0.012 0.000 0.205 238 L C 2.064 179.072 176.870 0.229 0.000 1.073 238 L CA 1.647 56.561 54.840 0.124 0.000 0.745 238 L CB -0.282 41.882 42.059 0.176 0.000 0.900 238 L HN 0.122 nan 8.230 nan 0.000 0.435 239 V N -1.961 118.122 119.914 0.282 0.000 3.649 239 V HA 0.532 4.659 4.120 0.012 0.000 0.275 239 V C 0.952 177.174 176.094 0.214 0.000 1.281 239 V CA 0.103 62.598 62.300 0.324 0.000 1.143 239 V CB -1.387 30.670 31.823 0.389 0.000 0.892 239 V HN 0.709 nan 8.190 nan 0.000 0.441 240 G N 1.032 109.926 108.800 0.156 0.000 2.758 240 G HA2 -0.080 3.887 3.960 0.012 0.000 0.686 240 G HA3 -0.080 3.887 3.960 0.012 0.000 0.686 240 G C -0.237 174.712 174.900 0.081 0.000 1.389 240 G CA -0.308 44.854 45.100 0.104 0.000 0.845 240 G HN 1.326 nan 8.290 nan 0.000 0.572 241 T N 0.367 114.947 114.554 0.043 0.000 2.899 241 T HA 0.600 4.957 4.350 0.012 0.000 0.295 241 T C -1.972 172.729 174.700 0.002 0.000 1.033 241 T CA -0.786 61.322 62.100 0.013 0.000 1.084 241 T CB 1.223 70.079 68.868 -0.020 0.000 0.979 241 T HN 0.586 nan 8.240 nan 0.000 0.532 242 P HA 0.294 nan 4.420 nan 0.000 0.265 242 P C 0.521 177.791 177.300 -0.050 0.000 1.187 242 P CA -0.051 63.018 63.100 -0.052 0.000 0.766 242 P CB 0.113 31.726 31.700 -0.144 0.000 0.820 243 G N 0.741 109.522 108.800 -0.032 0.000 2.535 243 G HA2 0.419 4.386 3.960 0.012 0.000 0.303 243 G HA3 0.419 4.386 3.960 0.012 0.000 0.303 243 G C 1.022 175.896 174.900 -0.043 0.000 1.237 243 G CA -0.126 44.957 45.100 -0.028 0.000 0.986 243 G HN 0.466 nan 8.290 nan 0.000 0.494 244 A N -0.802 121.997 122.820 -0.036 0.000 1.940 244 A HA -0.065 4.263 4.320 0.012 0.000 0.219 244 A C 2.015 179.576 177.584 -0.038 0.000 1.176 244 A CA 2.140 54.153 52.037 -0.041 0.000 0.631 244 A CB -0.587 18.395 19.000 -0.030 0.000 0.814 244 A HN 0.756 nan 8.150 nan 0.000 0.446 245 E N -0.619 119.567 120.200 -0.024 0.000 2.033 245 E HA -0.201 4.156 4.350 0.012 0.000 0.199 245 E C 1.997 178.583 176.600 -0.023 0.000 1.011 245 E CA 1.289 57.680 56.400 -0.015 0.000 0.815 245 E CB -0.241 29.458 29.700 -0.001 0.000 0.755 245 E HN 0.574 nan 8.360 nan 0.000 0.451 246 L N 0.819 122.025 121.223 -0.028 0.000 2.093 246 L HA -0.177 4.170 4.340 0.012 0.000 0.208 246 L C 2.366 179.180 176.870 -0.093 0.000 1.085 246 L CA 0.746 55.562 54.840 -0.040 0.000 0.755 246 L CB -0.245 41.794 42.059 -0.033 0.000 0.904 246 L HN 0.253 nan 8.230 nan 0.000 0.435 247 L N 0.384 121.539 121.223 -0.114 0.000 2.013 247 L HA -0.257 4.090 4.340 0.012 0.000 0.212 247 L C 2.564 179.363 176.870 -0.119 0.000 1.073 247 L CA 1.721 56.471 54.840 -0.152 0.000 0.753 247 L CB -1.195 40.788 42.059 -0.125 0.000 0.890 247 L HN 0.194 nan 8.230 nan 0.000 0.432 248 K N -0.003 120.352 120.400 -0.076 0.000 2.362 248 K HA -0.128 4.199 4.320 0.012 0.000 0.200 248 K C 1.897 178.470 176.600 -0.046 0.000 1.046 248 K CA 0.931 57.185 56.287 -0.054 0.000 0.952 248 K CB 0.023 32.502 32.500 -0.035 0.000 0.753 248 K HN 0.360 nan 8.250 nan 0.000 0.466 249 K N -0.114 120.259 120.400 -0.046 0.000 2.365 249 K HA 0.119 4.446 4.320 0.012 0.000 0.197 249 K C 0.451 177.036 176.600 -0.025 0.000 1.042 249 K CA 0.159 56.434 56.287 -0.021 0.000 0.987 249 K CB 0.275 32.776 32.500 0.003 0.000 0.779 249 K HN 0.070 nan 8.250 nan 0.000 0.484 250 I N 1.399 121.921 120.570 -0.080 0.000 2.352 250 I HA -0.025 4.152 4.170 0.012 0.000 0.290 250 I C 0.992 177.070 176.117 -0.066 0.000 1.036 250 I CA -0.142 61.101 61.300 -0.094 0.000 1.336 250 I CB 1.738 39.558 38.000 -0.299 0.000 1.407 250 I HN 0.017 nan 8.210 nan 0.000 0.497 251 S N 2.995 118.678 115.700 -0.028 0.000 2.395 251 S HA -0.102 4.375 4.470 0.012 0.000 0.225 251 S C 1.085 175.670 174.600 -0.025 0.000 1.027 251 S CA 0.363 58.543 58.200 -0.034 0.000 0.965 251 S CB -0.022 63.145 63.200 -0.054 0.000 0.812 251 S HN 0.746 nan 8.310 nan 0.000 0.482 252 S N 1.796 117.494 115.700 -0.002 0.000 2.498 252 S HA 0.046 4.523 4.470 0.012 0.000 0.281 252 S C 1.059 175.652 174.600 -0.013 0.000 1.265 252 S CA -0.439 57.767 58.200 0.009 0.000 1.071 252 S CB 0.633 63.867 63.200 0.058 0.000 0.894 252 S HN 0.476 nan 8.310 nan 0.000 0.491 253 E N 3.798 123.992 120.200 -0.011 0.000 2.152 253 E HA -0.107 4.250 4.350 0.012 0.000 0.192 253 E C 1.812 178.410 176.600 -0.003 0.000 0.983 253 E CA 1.121 57.511 56.400 -0.016 0.000 0.818 253 E CB -0.260 29.433 29.700 -0.012 0.000 0.758 253 E HN 0.730 nan 8.360 nan 0.000 0.467 254 S N -0.154 115.555 115.700 0.015 0.000 2.368 254 S HA -0.109 4.368 4.470 0.012 0.000 0.224 254 S C 2.042 176.684 174.600 0.071 0.000 1.029 254 S CA 1.218 59.440 58.200 0.036 0.000 0.988 254 S CB -0.235 62.983 63.200 0.030 0.000 0.838 254 S HN 0.433 nan 8.310 nan 0.000 0.462 255 A N 1.506 124.367 122.820 0.068 0.000 1.902 255 A HA -0.068 4.259 4.320 0.012 0.000 0.217 255 A C 2.246 179.818 177.584 -0.021 0.000 1.181 255 A CA 1.413 53.509 52.037 0.098 0.000 0.623 255 A CB -0.616 18.448 19.000 0.107 0.000 0.818 255 A HN 0.565 nan 8.150 nan 0.000 0.443 256 R N -0.526 119.921 120.500 -0.089 0.000 2.081 256 R HA -0.116 4.231 4.340 0.012 0.000 0.235 256 R C 1.941 178.192 176.300 -0.082 0.000 1.131 256 R CA 1.445 57.462 56.100 -0.139 0.000 0.960 256 R CB -0.289 29.943 30.300 -0.114 0.000 0.856 256 R HN 0.536 nan 8.270 nan 0.000 0.436 257 N N -0.019 118.670 118.700 -0.019 0.000 2.120 257 N HA -0.219 4.528 4.740 0.012 0.000 0.188 257 N C 1.588 177.113 175.510 0.025 0.000 1.024 257 N CA 1.223 54.275 53.050 0.003 0.000 0.852 257 N CB -0.460 38.046 38.487 0.031 0.000 1.003 257 N HN 0.242 nan 8.380 nan 0.000 0.424 258 Y N 1.961 122.240 120.300 -0.036 0.000 2.145 258 Y HA -0.117 4.440 4.550 0.012 0.000 0.286 258 Y C 2.249 178.132 175.900 -0.027 0.000 1.145 258 Y CA 1.090 59.182 58.100 -0.013 0.000 1.148 258 Y CB -0.488 37.984 38.460 0.020 0.000 0.981 258 Y HN -0.077 nan 8.280 nan 0.000 0.507 259 I N 0.572 121.002 120.570 -0.233 0.000 2.118 259 I HA -0.376 3.801 4.170 0.012 0.000 0.241 259 I C 2.289 178.240 176.117 -0.277 0.000 1.070 259 I CA 1.843 62.953 61.300 -0.316 0.000 1.327 259 I CB -1.437 36.383 38.000 -0.300 0.000 1.034 259 I HN 0.360 nan 8.210 nan 0.000 0.405 260 Q N 0.165 119.849 119.800 -0.193 0.000 2.439 260 Q HA -0.142 4.205 4.340 0.012 0.000 0.211 260 Q C 2.208 178.125 176.000 -0.138 0.000 0.978 260 Q CA 1.477 57.195 55.803 -0.142 0.000 0.897 260 Q CB -0.048 28.630 28.738 -0.100 0.000 0.956 260 Q HN 0.628 nan 8.270 nan 0.000 0.483 261 S N -0.892 114.697 115.700 -0.185 0.000 2.461 261 S HA 0.001 4.478 4.470 0.012 0.000 0.228 261 S C 0.633 175.134 174.600 -0.166 0.000 1.005 261 S CA -0.055 58.055 58.200 -0.150 0.000 0.942 261 S CB -0.116 63.007 63.200 -0.128 0.000 0.776 261 S HN 0.213 nan 8.310 nan 0.000 0.514 262 L N 2.366 123.448 121.223 -0.235 0.000 2.395 262 L HA 0.325 4.672 4.340 0.012 0.000 0.269 262 L C 0.306 177.115 176.870 -0.102 0.000 1.133 262 L CA -0.602 54.135 54.840 -0.173 0.000 0.812 262 L CB 0.392 42.326 42.059 -0.209 0.000 1.125 262 L HN -0.012 nan 8.230 nan 0.000 0.452 263 T N 2.285 116.801 114.554 -0.064 0.000 2.888 263 T HA 0.051 4.408 4.350 0.012 0.000 0.301 263 T C 0.169 174.846 174.700 -0.037 0.000 1.001 263 T CA -0.330 61.745 62.100 -0.042 0.000 1.147 263 T CB 0.237 69.090 68.868 -0.025 0.000 0.931 263 T HN 0.476 nan 8.240 nan 0.000 0.541 264 Q N 2.776 122.556 119.800 -0.033 0.000 2.361 264 Q HA 0.314 4.661 4.340 0.012 0.000 0.276 264 Q C -0.262 175.733 176.000 -0.008 0.000 1.022 264 Q CA 0.448 56.236 55.803 -0.024 0.000 0.898 264 Q CB 0.467 29.192 28.738 -0.022 0.000 1.246 264 Q HN 0.573 nan 8.270 nan 0.000 0.410 265 M N 3.391 122.993 119.600 0.003 0.000 2.446 265 M HA 0.460 4.947 4.480 0.012 0.000 0.294 265 M C -2.432 173.887 176.300 0.032 0.000 1.158 265 M CA -2.128 53.182 55.300 0.018 0.000 0.899 265 M CB 2.422 35.035 32.600 0.023 0.000 1.687 265 M HN 0.410 nan 8.290 nan 0.000 0.455 266 P HA 0.203 nan 4.420 nan 0.000 0.278 266 P C -1.381 175.965 177.300 0.078 0.000 1.258 266 P CA -0.576 62.555 63.100 0.050 0.000 0.811 266 P CB 0.847 32.572 31.700 0.042 0.000 1.063 267 K N 1.967 122.427 120.400 0.100 0.000 2.401 267 K HA 0.152 4.479 4.320 0.012 0.000 0.278 267 K C 0.290 176.991 176.600 0.167 0.000 1.018 267 K CA -0.101 56.281 56.287 0.159 0.000 0.981 267 K CB 0.111 32.708 32.500 0.162 0.000 0.933 267 K HN 0.430 nan 8.250 nan 0.000 0.477 268 M N 2.550 122.272 119.600 0.203 0.000 2.163 268 M HA 0.003 4.490 4.480 0.012 0.000 0.305 268 M C 0.665 177.124 176.300 0.266 0.000 1.166 268 M CA -0.194 55.199 55.300 0.156 0.000 1.132 268 M CB 0.378 33.009 32.600 0.052 0.000 1.413 268 M HN 0.569 nan 8.290 nan 0.000 0.478 269 N N 1.042 119.849 118.700 0.177 0.000 2.415 269 N HA 0.072 4.819 4.740 0.012 0.000 0.246 269 N C -0.001 175.671 175.510 0.270 0.000 1.078 269 N CA 0.118 53.296 53.050 0.213 0.000 0.942 269 N CB 0.310 38.862 38.487 0.108 0.000 1.140 269 N HN 0.425 nan 8.380 nan 0.000 0.501 270 F N 2.376 122.373 119.950 0.080 0.000 2.269 270 F HA -0.064 4.470 4.527 0.012 0.000 0.301 270 F C 2.273 178.175 175.800 0.171 0.000 1.082 270 F CA 0.900 59.004 58.000 0.175 0.000 1.360 270 F CB -0.720 38.420 39.000 0.233 0.000 1.041 270 F HN 0.660 nan 8.300 nan 0.000 0.512 271 A N -0.245 122.740 122.820 0.276 0.000 2.015 271 A HA -0.182 4.145 4.320 0.012 0.000 0.219 271 A C 1.894 179.533 177.584 0.091 0.000 1.163 271 A CA 1.819 53.955 52.037 0.165 0.000 0.646 271 A CB -0.875 18.191 19.000 0.109 0.000 0.806 271 A HN 0.497 nan 8.150 nan 0.000 0.448 272 N N -1.155 117.576 118.700 0.052 0.000 2.356 272 N HA 0.082 4.829 4.740 0.012 0.000 0.178 272 N C 1.150 176.595 175.510 -0.108 0.000 1.075 272 N CA 0.498 53.539 53.050 -0.016 0.000 0.889 272 N CB 0.446 38.926 38.487 -0.012 0.000 0.999 272 N HN 0.247 nan 8.380 nan 0.000 0.464 273 V N -0.058 119.738 119.914 -0.196 0.000 2.500 273 V HA 0.033 4.161 4.120 0.012 0.000 0.243 273 V C 0.005 175.697 176.094 -0.671 0.000 1.039 273 V CA 1.076 63.070 62.300 -0.510 0.000 1.053 273 V CB -0.121 31.207 31.823 -0.825 0.000 0.695 273 V HN 0.151 nan 8.190 nan 0.000 0.463 274 F N 0.842 120.733 119.950 -0.098 0.000 2.578 274 F HA 0.493 5.028 4.527 0.013 0.000 0.314 274 F C 0.243 176.016 175.800 -0.046 0.000 1.225 274 F CA -0.988 56.963 58.000 -0.082 0.000 1.215 274 F CB -0.604 38.351 39.000 -0.075 0.000 1.448 274 F HN -0.043 nan 8.300 nan 0.000 0.548 275 I N 1.351 121.936 120.570 0.025 0.000 2.668 275 I HA 0.210 4.387 4.170 0.012 0.000 0.285 275 I C 1.426 177.567 176.117 0.041 0.000 1.168 275 I CA 0.781 62.095 61.300 0.024 0.000 1.424 275 I CB -0.241 37.750 38.000 -0.015 0.000 1.377 275 I HN 0.717 nan 8.210 nan 0.000 0.560 276 G N 3.807 112.633 108.800 0.042 0.000 2.179 276 G HA2 -0.208 3.759 3.960 0.012 0.000 0.260 276 G HA3 -0.208 3.759 3.960 0.012 0.000 0.260 276 G C 0.410 175.336 174.900 0.044 0.000 0.977 276 G CA -0.027 45.095 45.100 0.037 0.000 0.641 276 G HN 1.053 nan 8.290 nan 0.000 0.533 277 A N -0.084 122.772 122.820 0.060 0.000 2.332 277 A HA 0.592 4.919 4.320 0.012 0.000 0.258 277 A C 0.700 178.294 177.584 0.017 0.000 1.087 277 A CA 0.356 52.416 52.037 0.039 0.000 0.802 277 A CB 0.280 19.304 19.000 0.039 0.000 1.042 277 A HN 0.834 nan 8.150 nan 0.000 0.489 278 N N 1.401 120.102 118.700 0.002 0.000 2.411 278 N HA 0.040 4.787 4.740 0.012 0.000 0.265 278 N C -1.800 173.693 175.510 -0.028 0.000 1.266 278 N CA -1.437 51.621 53.050 0.014 0.000 0.889 278 N CB 0.698 39.233 38.487 0.079 0.000 1.069 278 N HN 0.182 nan 8.380 nan 0.000 0.476 279 P HA -0.147 nan 4.420 nan 0.000 0.218 279 P C 1.378 178.669 177.300 -0.016 0.000 1.146 279 P CA 1.133 64.234 63.100 0.002 0.000 0.820 279 P CB 0.270 31.983 31.700 0.021 0.000 0.778 280 L N -1.581 119.642 121.223 0.000 0.000 2.109 280 L HA -0.067 4.280 4.340 0.012 0.000 0.207 280 L C 2.443 179.172 176.870 -0.236 0.000 1.086 280 L CA 1.263 56.132 54.840 0.048 0.000 0.760 280 L CB -0.967 41.218 42.059 0.210 0.000 0.910 280 L HN -0.045 nan 8.230 nan 0.000 0.437 281 A N -0.317 122.167 122.820 -0.559 0.000 1.930 281 A HA -0.116 4.211 4.320 0.012 0.000 0.217 281 A C 2.291 179.546 177.584 -0.548 0.000 1.175 281 A CA 1.392 52.828 52.037 -1.000 0.000 0.627 281 A CB -0.659 17.788 19.000 -0.922 0.000 0.815 281 A HN 0.179 nan 8.150 nan 0.000 0.443 282 V N 0.535 120.266 119.914 -0.305 0.000 2.343 282 V HA -0.267 3.860 4.120 0.012 0.000 0.247 282 V C 2.302 178.311 176.094 -0.141 0.000 1.051 282 V CA 2.479 64.683 62.300 -0.161 0.000 1.036 282 V CB -0.829 30.999 31.823 0.008 0.000 0.654 282 V HN 0.749 nan 8.190 nan 0.000 0.451 283 D N -0.140 120.186 120.400 -0.125 0.000 2.097 283 D HA -0.201 4.447 4.640 0.012 0.000 0.195 283 D C 1.998 178.207 176.300 -0.152 0.000 0.989 283 D CA 1.360 55.316 54.000 -0.074 0.000 0.827 283 D CB -0.128 40.715 40.800 0.073 0.000 0.966 283 D HN 0.272 nan 8.370 nan 0.000 0.456 284 L N 0.213 121.227 121.223 -0.349 0.000 2.046 284 L HA -0.066 4.281 4.340 0.012 0.000 0.208 284 L C 2.149 178.839 176.870 -0.301 0.000 1.077 284 L CA 1.474 56.004 54.840 -0.516 0.000 0.747 284 L CB -0.591 40.968 42.059 -0.834 0.000 0.896 284 L HN 0.221 nan 8.230 nan 0.000 0.432 285 L N -0.569 120.472 121.223 -0.303 0.000 2.042 285 L HA -0.248 4.099 4.340 0.012 0.000 0.210 285 L C 2.541 179.333 176.870 -0.130 0.000 1.076 285 L CA 1.697 56.412 54.840 -0.208 0.000 0.749 285 L CB -0.541 41.358 42.059 -0.266 0.000 0.893 285 L HN 0.398 nan 8.230 nan 0.000 0.432 286 E N -0.329 119.697 120.200 -0.290 0.000 2.204 286 E HA -0.245 4.112 4.350 0.012 0.000 0.195 286 E C 2.000 178.450 176.600 -0.251 0.000 0.990 286 E CA 0.897 56.959 56.400 -0.562 0.000 0.821 286 E CB 0.029 29.323 29.700 -0.677 0.000 0.750 286 E HN 0.315 nan 8.360 nan 0.000 0.477 287 K N 0.017 120.329 120.400 -0.148 0.000 2.296 287 K HA 0.067 4.394 4.320 0.012 0.000 0.200 287 K C 1.843 178.441 176.600 -0.003 0.000 1.048 287 K CA 0.716 56.972 56.287 -0.052 0.000 0.966 287 K CB 0.242 32.731 32.500 -0.018 0.000 0.754 287 K HN 0.068 nan 8.250 nan 0.000 0.466 288 M N -0.502 119.082 119.600 -0.027 0.000 2.429 288 M HA 0.077 4.564 4.480 0.012 0.000 0.265 288 M C 0.398 176.723 176.300 0.041 0.000 1.120 288 M CA 0.768 56.076 55.300 0.013 0.000 1.173 288 M CB 0.304 32.880 32.600 -0.040 0.000 1.343 288 M HN -0.078 nan 8.290 nan 0.000 0.464 289 L N 1.757 122.969 121.223 -0.017 0.000 2.873 289 L HA 0.195 4.542 4.340 0.012 0.000 0.236 289 L C -0.688 176.343 176.870 0.269 0.000 1.375 289 L CA -0.570 54.239 54.840 -0.052 0.000 1.239 289 L CB -0.531 41.505 42.059 -0.038 0.000 1.603 289 L HN -0.042 nan 8.230 nan 0.000 0.430 290 V N 0.929 121.046 119.914 0.339 0.000 2.394 290 V HA 0.053 4.180 4.120 0.012 0.000 0.282 290 V C 1.094 177.438 176.094 0.417 0.000 1.031 290 V CA -0.455 62.028 62.300 0.306 0.000 0.881 290 V CB 2.145 34.077 31.823 0.181 0.000 0.982 290 V HN 0.385 nan 8.190 nan 0.000 0.451 291 L N 3.245 124.680 121.223 0.352 0.000 2.013 291 L HA -0.069 4.278 4.340 0.012 0.000 0.212 291 L C 1.310 178.283 176.870 0.172 0.000 1.073 291 L CA 1.822 56.810 54.840 0.247 0.000 0.753 291 L CB -0.272 41.906 42.059 0.200 0.000 0.890 291 L HN 0.764 nan 8.230 nan 0.000 0.432 292 D N -1.232 119.260 120.400 0.153 0.000 2.352 292 D HA 0.026 4.673 4.640 0.012 0.000 0.245 292 D C 1.435 177.814 176.300 0.132 0.000 1.224 292 D CA 0.704 54.777 54.000 0.121 0.000 0.879 292 D CB 1.090 41.943 40.800 0.088 0.000 1.057 292 D HN 0.377 nan 8.370 nan 0.000 0.491 293 S N 2.766 118.544 115.700 0.130 0.000 2.420 293 S HA -0.235 4.242 4.470 0.012 0.000 0.237 293 S C 1.234 175.903 174.600 0.115 0.000 1.023 293 S CA 0.876 59.157 58.200 0.135 0.000 0.991 293 S CB 0.016 63.288 63.200 0.121 0.000 0.792 293 S HN 0.409 nan 8.310 nan 0.000 0.488 294 D N 1.765 122.222 120.400 0.095 0.000 2.264 294 D HA 0.019 4.667 4.640 0.012 0.000 0.208 294 D C 1.539 177.885 176.300 0.076 0.000 0.966 294 D CA 0.908 54.954 54.000 0.077 0.000 0.864 294 D CB -0.045 40.792 40.800 0.062 0.000 0.933 294 D HN 0.579 nan 8.370 nan 0.000 0.499 295 K N 0.160 120.612 120.400 0.087 0.000 2.373 295 K HA 0.180 4.508 4.320 0.012 0.000 0.202 295 K C 0.465 177.121 176.600 0.093 0.000 1.025 295 K CA -0.274 56.061 56.287 0.080 0.000 1.115 295 K CB 1.323 33.866 32.500 0.072 0.000 0.858 295 K HN 0.004 nan 8.250 nan 0.000 0.525 296 R N 1.311 121.881 120.500 0.115 0.000 2.594 296 R HA 0.233 4.580 4.340 0.012 0.000 0.272 296 R C 0.382 176.747 176.300 0.107 0.000 1.074 296 R CA -0.261 55.917 56.100 0.129 0.000 1.105 296 R CB 0.720 31.124 30.300 0.174 0.000 1.008 296 R HN 0.085 nan 8.270 nan 0.000 0.472 297 I N 1.816 122.445 120.570 0.099 0.000 2.692 297 I HA -0.033 4.144 4.170 0.012 0.000 0.284 297 I C 0.624 176.806 176.117 0.108 0.000 1.159 297 I CA 0.340 61.697 61.300 0.095 0.000 1.423 297 I CB 0.890 38.942 38.000 0.086 0.000 1.380 297 I HN 0.723 nan 8.210 nan 0.000 0.580 298 T N 3.666 118.284 114.554 0.107 0.000 2.899 298 T HA 0.436 4.793 4.350 0.012 0.000 0.284 298 T C 1.042 175.810 174.700 0.113 0.000 1.004 298 T CA -0.189 61.984 62.100 0.122 0.000 1.043 298 T CB 1.696 70.631 68.868 0.112 0.000 1.013 298 T HN 0.704 nan 8.240 nan 0.000 0.518 299 A N 1.616 124.510 122.820 0.124 0.000 1.883 299 A HA 0.114 4.441 4.320 0.012 0.000 0.217 299 A C 2.665 180.273 177.584 0.040 0.000 1.186 299 A CA 2.068 54.133 52.037 0.047 0.000 0.624 299 A CB -1.613 17.375 19.000 -0.020 0.000 0.822 299 A HN 1.306 nan 8.150 nan 0.000 0.444 300 A N -0.842 122.019 122.820 0.070 0.000 1.883 300 A HA -0.263 4.064 4.320 0.012 0.000 0.217 300 A C 2.130 179.762 177.584 0.081 0.000 1.186 300 A CA 1.929 54.012 52.037 0.077 0.000 0.624 300 A CB -0.638 18.416 19.000 0.090 0.000 0.822 300 A HN 0.656 nan 8.150 nan 0.000 0.444 301 Q N -0.810 119.043 119.800 0.088 0.000 2.119 301 Q HA -0.004 4.343 4.340 0.012 0.000 0.201 301 Q C 2.387 178.458 176.000 0.119 0.000 0.972 301 Q CA 1.308 57.167 55.803 0.094 0.000 0.847 301 Q CB -0.382 28.415 28.738 0.097 0.000 0.903 301 Q HN 0.692 nan 8.270 nan 0.000 0.433 302 A N 0.745 123.641 122.820 0.126 0.000 1.902 302 A HA -0.162 4.165 4.320 0.012 0.000 0.217 302 A C 2.024 179.758 177.584 0.249 0.000 1.181 302 A CA 1.072 53.227 52.037 0.197 0.000 0.623 302 A CB -0.691 18.399 19.000 0.151 0.000 0.818 302 A HN 0.318 nan 8.150 nan 0.000 0.443 303 L N -0.885 120.381 121.223 0.071 0.000 2.127 303 L HA -0.198 4.149 4.340 0.012 0.000 0.211 303 L C 2.695 179.442 176.870 -0.205 0.000 1.089 303 L CA 1.001 55.840 54.840 -0.002 0.000 0.757 303 L CB -0.333 41.748 42.059 0.037 0.000 0.899 303 L HN 0.440 nan 8.230 nan 0.000 0.434 304 A N -2.310 120.373 122.820 -0.229 0.000 2.251 304 A HA -0.057 4.270 4.320 0.012 0.000 0.209 304 A C 0.868 178.432 177.584 -0.033 0.000 1.187 304 A CA -0.106 51.709 52.037 -0.370 0.000 0.823 304 A CB -0.668 18.267 19.000 -0.109 0.000 0.846 304 A HN 0.312 nan 8.150 nan 0.000 0.486 305 H N 0.179 119.296 119.070 0.078 0.000 2.764 305 H HA 0.329 4.892 4.556 0.011 0.000 0.341 305 H C 1.433 176.834 175.328 0.121 0.000 1.072 305 H CA 0.406 56.529 56.048 0.126 0.000 1.444 305 H CB 1.254 31.130 29.762 0.189 0.000 1.458 305 H HN 0.177 nan 8.280 nan 0.000 0.572 306 A N 5.195 127.909 122.820 -0.177 0.000 2.042 306 A HA -0.288 4.039 4.320 0.012 0.000 0.222 306 A C 1.913 179.575 177.584 0.129 0.000 1.167 306 A CA 1.613 53.630 52.037 -0.032 0.000 0.649 306 A CB -0.963 17.959 19.000 -0.131 0.000 0.809 306 A HN 0.860 nan 8.150 nan 0.000 0.457 307 Y N -0.889 119.519 120.300 0.179 0.000 2.333 307 Y HA -0.102 4.455 4.550 0.012 0.000 0.290 307 Y C 0.877 176.617 175.900 -0.266 0.000 1.144 307 Y CA 1.073 59.110 58.100 -0.105 0.000 1.228 307 Y CB -0.245 38.014 38.460 -0.336 0.000 0.985 307 Y HN 0.287 nan 8.280 nan 0.000 0.542 308 F N -0.856 119.166 119.950 0.120 0.000 2.647 308 F HA 0.401 4.935 4.527 0.013 0.000 0.300 308 F C 1.971 177.816 175.800 0.074 0.000 1.106 308 F CA 0.073 58.111 58.000 0.063 0.000 1.313 308 F CB -0.794 38.325 39.000 0.198 0.000 1.007 308 F HN 0.068 nan 8.300 nan 0.000 0.536 309 A N 0.554 123.465 122.820 0.150 0.000 1.927 309 A HA -0.332 3.995 4.320 0.012 0.000 0.220 309 A C 2.269 179.864 177.584 0.018 0.000 1.185 309 A CA 2.370 54.467 52.037 0.101 0.000 0.639 309 A CB -0.758 18.264 19.000 0.037 0.000 0.820 309 A HN 0.542 nan 8.150 nan 0.000 0.451 310 Q N -2.509 117.238 119.800 -0.089 0.000 2.369 310 Q HA -0.104 4.243 4.340 0.012 0.000 0.206 310 Q C 1.205 176.903 176.000 -0.503 0.000 0.963 310 Q CA 1.728 57.340 55.803 -0.317 0.000 0.894 310 Q CB -0.265 28.192 28.738 -0.469 0.000 0.965 310 Q HN 0.745 nan 8.270 nan 0.000 0.475 311 Y N -1.634 118.569 120.300 -0.163 0.000 2.483 311 Y HA 0.216 4.772 4.550 0.011 0.000 0.258 311 Y C 0.282 175.941 175.900 -0.400 0.000 1.083 311 Y CA -0.498 57.357 58.100 -0.409 0.000 1.283 311 Y CB 0.165 38.131 38.460 -0.823 0.000 1.178 311 Y HN 0.187 nan 8.280 nan 0.000 0.515 312 H N 1.866 120.890 119.070 -0.076 0.000 3.004 312 H HA 0.205 4.769 4.556 0.013 0.000 0.316 312 H C -0.958 174.424 175.328 0.091 0.000 1.014 312 H CA 0.186 56.295 56.048 0.102 0.000 1.454 312 H CB 0.301 30.177 29.762 0.190 0.000 1.472 312 H HN 0.074 nan 8.280 nan 0.000 0.571 313 D N 6.780 127.017 120.400 -0.271 0.000 2.323 313 D HA 0.159 4.806 4.640 0.012 0.000 0.242 313 D C -2.123 174.024 176.300 -0.254 0.000 1.347 313 D CA -1.904 51.939 54.000 -0.263 0.000 0.988 313 D CB 1.388 42.157 40.800 -0.052 0.000 1.314 313 D HN 0.327 nan 8.370 nan 0.000 0.564 314 P HA -0.092 nan 4.420 nan 0.000 0.220 314 P C 0.322 177.617 177.300 -0.007 0.000 1.144 314 P CA 0.850 63.885 63.100 -0.108 0.000 0.800 314 P CB 0.528 32.197 31.700 -0.052 0.000 0.772 315 D N -1.012 119.374 120.400 -0.023 0.000 2.339 315 D HA -0.014 4.633 4.640 0.012 0.000 0.217 315 D C 0.550 176.867 176.300 0.028 0.000 1.050 315 D CA 0.612 54.618 54.000 0.011 0.000 0.856 315 D CB -0.037 40.763 40.800 0.001 0.000 0.922 315 D HN 0.147 nan 8.370 nan 0.000 0.518 316 D N 0.344 120.768 120.400 0.039 0.000 2.650 316 D HA 0.065 4.712 4.640 0.012 0.000 0.265 316 D C -0.637 175.725 176.300 0.104 0.000 1.339 316 D CA -0.062 53.975 54.000 0.063 0.000 0.816 316 D CB 0.249 41.088 40.800 0.065 0.000 1.091 316 D HN -0.086 nan 8.370 nan 0.000 0.483 317 E N 1.179 121.451 120.200 0.120 0.000 3.037 317 E HA 0.280 4.637 4.350 0.012 0.000 0.220 317 E C -2.410 174.297 176.600 0.177 0.000 1.142 317 E CA -1.730 54.766 56.400 0.160 0.000 0.888 317 E CB 1.509 31.311 29.700 0.170 0.000 1.329 317 E HN 0.141 nan 8.360 nan 0.000 0.409 318 P HA -0.011 nan 4.420 nan 0.000 0.269 318 P C -0.284 177.220 177.300 0.341 0.000 1.215 318 P CA -0.375 62.878 63.100 0.254 0.000 0.780 318 P CB 0.695 32.544 31.700 0.247 0.000 0.898 319 V N -1.671 118.395 119.914 0.253 0.000 3.177 319 V HA 0.929 5.056 4.120 0.012 0.000 0.319 319 V C -0.221 175.897 176.094 0.040 0.000 1.125 319 V CA -1.270 61.113 62.300 0.138 0.000 1.029 319 V CB 1.134 32.995 31.823 0.064 0.000 1.119 319 V HN 0.661 nan 8.190 nan 0.000 0.452 320 A N 0.233 122.864 122.820 -0.315 0.000 2.299 320 A HA 0.696 5.023 4.320 0.012 0.000 0.332 320 A C -0.370 177.176 177.584 -0.064 0.000 1.131 320 A CA -0.685 51.105 52.037 -0.412 0.000 0.844 320 A CB 0.537 18.976 19.000 -0.935 0.000 1.251 320 A HN 0.936 nan 8.150 nan 0.000 0.486 321 D N 0.857 121.268 120.400 0.017 0.000 2.357 321 D HA 0.374 5.021 4.640 0.012 0.000 0.242 321 D C -2.314 174.135 176.300 0.248 0.000 1.153 321 D CA -0.750 53.317 54.000 0.112 0.000 0.918 321 D CB 0.115 40.969 40.800 0.090 0.000 1.181 321 D HN 0.181 nan 8.370 nan 0.000 0.435 322 P HA -0.015 nan 4.420 nan 0.000 0.266 322 P C -0.863 176.568 177.300 0.219 0.000 1.195 322 P CA 0.238 63.432 63.100 0.156 0.000 0.768 322 P CB 0.137 31.893 31.700 0.094 0.000 0.838 323 Y N 2.557 122.811 120.300 -0.076 0.000 2.345 323 Y HA 0.258 4.814 4.550 0.010 0.000 0.331 323 Y C -0.330 175.522 175.900 -0.079 0.000 0.959 323 Y CA -0.973 56.976 58.100 -0.251 0.000 1.204 323 Y CB 0.710 38.811 38.460 -0.598 0.000 1.135 323 Y HN 0.267 nan 8.280 nan 0.000 0.477 324 D N 5.758 125.908 120.400 -0.417 0.000 2.336 324 D HA 0.058 4.705 4.640 0.012 0.000 0.249 324 D C -0.163 175.917 176.300 -0.366 0.000 1.213 324 D CA 0.150 53.985 54.000 -0.276 0.000 0.870 324 D CB 1.016 41.755 40.800 -0.102 0.000 1.076 324 D HN 0.828 nan 8.370 nan 0.000 0.483 325 Q N 1.750 121.403 119.800 -0.246 0.000 2.175 325 Q HA 0.064 4.411 4.340 0.012 0.000 0.225 325 Q C 1.303 177.137 176.000 -0.277 0.000 0.837 325 Q CA -0.283 55.374 55.803 -0.242 0.000 1.032 325 Q CB 0.222 28.843 28.738 -0.195 0.000 1.137 325 Q HN 0.386 nan 8.270 nan 0.000 0.483 326 S N 1.133 116.796 115.700 -0.061 0.000 2.419 326 S HA -0.226 4.252 4.470 0.012 0.000 0.235 326 S C 1.781 176.385 174.600 0.006 0.000 1.019 326 S CA 1.151 59.333 58.200 -0.030 0.000 0.982 326 S CB -0.920 62.296 63.200 0.026 0.000 0.789 326 S HN 0.615 nan 8.310 nan 0.000 0.490 327 F N 1.959 121.974 119.950 0.109 0.000 2.333 327 F HA 0.146 4.680 4.527 0.011 0.000 0.300 327 F C 2.067 178.036 175.800 0.282 0.000 1.083 327 F CA 0.943 59.082 58.000 0.233 0.000 1.395 327 F CB -0.721 38.527 39.000 0.414 0.000 1.056 327 F HN 0.047 nan 8.300 nan 0.000 0.529 328 E N 1.174 120.918 120.200 -0.761 0.000 2.118 328 E HA -0.177 4.180 4.350 0.012 0.000 0.195 328 E C 2.206 178.733 176.600 -0.122 0.000 0.992 328 E CA 1.642 57.735 56.400 -0.512 0.000 0.804 328 E CB -0.538 28.838 29.700 -0.539 0.000 0.741 328 E HN 0.613 nan 8.360 nan 0.000 0.458 329 S N -0.251 115.402 115.700 -0.079 0.000 2.634 329 S HA 0.156 4.633 4.470 0.012 0.000 0.221 329 S C 0.810 175.439 174.600 0.050 0.000 0.952 329 S CA -0.357 57.835 58.200 -0.013 0.000 0.930 329 S CB 0.323 63.502 63.200 -0.035 0.000 0.780 329 S HN -0.027 nan 8.310 nan 0.000 0.498 330 R N 1.204 121.781 120.500 0.128 0.000 2.486 330 R HA 0.356 4.703 4.340 0.012 0.000 0.286 330 R C -1.252 175.171 176.300 0.205 0.000 0.999 330 R CA -0.427 55.754 56.100 0.135 0.000 0.993 330 R CB 0.650 31.026 30.300 0.127 0.000 1.084 330 R HN 0.240 nan 8.270 nan 0.000 0.487 331 D N 4.159 124.607 120.400 0.081 0.000 2.344 331 D HA 0.379 5.026 4.640 0.012 0.000 0.239 331 D C -0.808 175.451 176.300 -0.068 0.000 1.064 331 D CA -0.229 53.828 54.000 0.095 0.000 0.829 331 D CB 1.205 42.039 40.800 0.057 0.000 1.129 331 D HN 0.311 nan 8.370 nan 0.000 0.506 332 L N 1.911 123.067 121.223 -0.112 0.000 2.409 332 L HA 0.489 4.836 4.340 0.012 0.000 0.255 332 L C -0.172 176.584 176.870 -0.191 0.000 1.027 332 L CA -0.962 53.631 54.840 -0.413 0.000 0.834 332 L CB 1.992 43.352 42.059 -1.164 0.000 1.426 332 L HN 0.131 nan 8.230 nan 0.000 0.411 333 L N 0.911 122.023 121.223 -0.185 0.000 2.468 333 L HA 0.296 4.643 4.340 0.012 0.000 0.254 333 L C 1.403 178.311 176.870 0.063 0.000 1.171 333 L CA -0.368 54.456 54.840 -0.026 0.000 0.809 333 L CB 0.703 42.732 42.059 -0.049 0.000 1.155 333 L HN 0.566 nan 8.230 nan 0.000 0.473 334 I N 0.499 121.153 120.570 0.140 0.000 2.091 334 I HA -0.331 3.846 4.170 0.012 0.000 0.239 334 I C 1.887 178.071 176.117 0.111 0.000 1.061 334 I CA 1.699 63.118 61.300 0.198 0.000 1.317 334 I CB -0.257 37.819 38.000 0.127 0.000 1.031 334 I HN 0.761 nan 8.210 nan 0.000 0.401 335 D N 0.425 120.828 120.400 0.006 0.000 2.221 335 D HA -0.194 4.453 4.640 0.012 0.000 0.204 335 D C 1.858 178.106 176.300 -0.086 0.000 0.982 335 D CA 1.213 55.175 54.000 -0.062 0.000 0.857 335 D CB -0.219 40.541 40.800 -0.068 0.000 0.934 335 D HN 0.567 nan 8.370 nan 0.000 0.475 336 E N -0.162 119.964 120.200 -0.122 0.000 2.158 336 E HA -0.092 4.265 4.350 0.012 0.000 0.191 336 E C 1.919 178.377 176.600 -0.237 0.000 0.982 336 E CA 0.401 56.666 56.400 -0.225 0.000 0.823 336 E CB -0.073 29.419 29.700 -0.347 0.000 0.766 336 E HN 0.406 nan 8.360 nan 0.000 0.468 337 W N 1.606 122.853 121.300 -0.089 0.000 2.418 337 W HA -0.075 4.592 4.660 0.011 0.000 0.292 337 W C 2.453 178.953 176.519 -0.031 0.000 1.213 337 W CA 0.548 57.838 57.345 -0.092 0.000 1.283 337 W CB 0.210 29.684 29.460 0.024 0.000 1.119 337 W HN -0.035 nan 8.180 nan 0.000 0.542 338 K N -0.008 120.455 120.400 0.105 0.000 2.097 338 K HA -0.165 4.162 4.320 0.012 0.000 0.205 338 K C 2.281 178.883 176.600 0.004 0.000 1.050 338 K CA 1.606 57.745 56.287 -0.245 0.000 0.938 338 K CB -0.376 31.748 32.500 -0.627 0.000 0.718 338 K HN -0.075 nan 8.250 nan 0.000 0.442 339 S N 0.434 116.135 115.700 0.002 0.000 2.368 339 S HA -0.027 4.450 4.470 0.012 0.000 0.224 339 S C 1.838 176.505 174.600 0.113 0.000 1.029 339 S CA 0.817 59.046 58.200 0.049 0.000 0.988 339 S CB -0.192 62.991 63.200 -0.028 0.000 0.838 339 S HN 0.345 nan 8.310 nan 0.000 0.462 340 L N 0.766 122.020 121.223 0.052 0.000 2.083 340 L HA -0.101 4.247 4.340 0.012 0.000 0.209 340 L C 2.692 179.753 176.870 0.317 0.000 1.083 340 L CA 1.514 56.392 54.840 0.064 0.000 0.752 340 L CB -0.959 40.929 42.059 -0.284 0.000 0.899 340 L HN 0.359 nan 8.230 nan 0.000 0.433 341 T N -1.399 113.416 114.554 0.436 0.000 2.701 341 T HA -0.254 4.103 4.350 0.012 0.000 0.263 341 T C 1.697 176.612 174.700 0.358 0.000 1.040 341 T CA 1.372 63.805 62.100 0.555 0.000 1.147 341 T CB -0.434 68.889 68.868 0.760 0.000 0.865 341 T HN 0.283 nan 8.240 nan 0.000 0.426 342 Y N 2.365 122.748 120.300 0.139 0.000 2.193 342 Y HA -0.222 4.336 4.550 0.013 0.000 0.285 342 Y C 1.974 177.780 175.900 -0.158 0.000 1.166 342 Y CA 1.508 59.411 58.100 -0.329 0.000 1.181 342 Y CB -0.494 37.707 38.460 -0.431 0.000 0.976 342 Y HN 0.152 nan 8.280 nan 0.000 0.520 343 D N -0.096 120.316 120.400 0.020 0.000 2.117 343 D HA -0.161 4.486 4.640 0.012 0.000 0.197 343 D C 2.057 178.332 176.300 -0.040 0.000 0.987 343 D CA 1.506 55.489 54.000 -0.029 0.000 0.829 343 D CB -0.172 40.667 40.800 0.066 0.000 0.961 343 D HN 0.445 nan 8.370 nan 0.000 0.460 344 E N 0.233 120.460 120.200 0.045 0.000 2.150 344 E HA -0.071 4.286 4.350 0.012 0.000 0.193 344 E C 2.369 178.986 176.600 0.028 0.000 0.985 344 E CA 0.220 56.656 56.400 0.061 0.000 0.814 344 E CB -0.079 29.677 29.700 0.093 0.000 0.752 344 E HN 0.165 nan 8.360 nan 0.000 0.466 345 V N 2.433 122.315 119.914 -0.054 0.000 2.270 345 V HA -0.227 3.900 4.120 0.012 0.000 0.245 345 V C 2.527 178.569 176.094 -0.088 0.000 1.043 345 V CA 1.840 64.092 62.300 -0.081 0.000 1.014 345 V CB -0.626 31.094 31.823 -0.171 0.000 0.645 345 V HN 0.342 nan 8.190 nan 0.000 0.447 346 I N -0.019 120.385 120.570 -0.277 0.000 2.830 346 I HA -0.056 4.121 4.170 0.012 0.000 0.263 346 I C 2.022 178.103 176.117 -0.060 0.000 1.230 346 I CA 1.632 62.805 61.300 -0.212 0.000 1.480 346 I CB -0.417 37.335 38.000 -0.413 0.000 1.095 346 I HN 0.387 nan 8.210 nan 0.000 0.455 347 S N 0.150 115.839 115.700 -0.019 0.000 2.556 347 S HA 0.156 4.633 4.470 0.012 0.000 0.216 347 S C 0.508 175.149 174.600 0.068 0.000 0.970 347 S CA -0.689 57.521 58.200 0.017 0.000 0.912 347 S CB -0.783 62.422 63.200 0.008 0.000 0.790 347 S HN 0.434 nan 8.310 nan 0.000 0.504 348 F N 2.998 122.937 119.950 -0.018 0.000 2.578 348 F HA 0.405 4.940 4.527 0.014 0.000 0.376 348 F C -0.361 175.448 175.800 0.015 0.000 1.085 348 F CA -0.310 57.694 58.000 0.008 0.000 1.260 348 F CB 0.635 39.651 39.000 0.025 0.000 1.095 348 F HN -0.044 nan 8.300 nan 0.000 0.573 349 V N 8.655 128.054 119.914 -0.858 0.000 2.384 349 V HA 0.327 4.454 4.120 0.012 0.000 0.287 349 V C -1.865 173.594 176.094 -1.058 0.000 1.020 349 V CA -1.724 60.173 62.300 -0.672 0.000 0.850 349 V CB 1.192 32.812 31.823 -0.338 0.000 0.987 349 V HN 0.696 nan 8.190 nan 0.000 0.436 350 P HA 0.226 nan 4.420 nan 0.000 0.269 350 P C -2.691 174.496 177.300 -0.187 0.000 1.215 350 P CA -1.128 61.790 63.100 -0.304 0.000 0.780 350 P CB -0.247 31.449 31.700 -0.007 0.000 0.898 351 P HA 0.228 nan 4.420 nan 0.000 0.268 351 P C -2.143 175.144 177.300 -0.021 0.000 1.205 351 P CA -0.822 62.265 63.100 -0.023 0.000 0.771 351 P CB -1.081 30.645 31.700 0.043 0.000 0.858 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.089 63.100 -0.019 0.000 0.800 352 P CB 0.000 31.689 31.700 -0.018 0.000 0.726