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 3aae_1_B DATA FIRST_RESID 3 DATA SEQUENCE DQQLDCALDL MRRLPPQQIE KNLSDLIDLV PSLCEDLLSS VDQPLKIARD DATA SEQUENCE KVVGKDYLLC DYNRDGDSYR SPWSNKYDPP LEDGAMPSAR LRKLEVEANN DATA SEQUENCE AFDQYRDLYF EGGVSSVYLW DLDHGFAGVI LIKKAGDGSK KIKGCWDSIH DATA SEQUENCE VVEVQEKSSG RTAHYKLTST VMLWLQTNKT GSGTMNLGGS LTRQMEKDET DATA SEQUENCE VSDSSPHIAN IGRLVEDMEN KIRSTLNEIY FGKTKDIVNG LRSIDAIPDN DATA SEQUENCE QKYKQLQREL SQVL 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 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.301 176.300 0.002 0.000 2.045 3 D CA 0.000 54.001 54.000 0.002 0.000 0.868 3 D CB 0.000 40.802 40.800 0.004 0.000 0.688 4 Q N 0.596 120.396 119.800 0.001 0.000 2.302 4 Q HA 0.028 4.368 4.340 -0.000 0.000 0.202 4 Q C 1.730 177.730 176.000 0.000 0.000 0.936 4 Q CA 0.488 56.291 55.803 0.001 0.000 0.886 4 Q CB 0.423 29.161 28.738 0.000 0.000 0.986 4 Q HN 0.326 nan 8.270 nan 0.000 0.487 5 Q N 0.380 120.180 119.800 -0.001 0.000 2.020 5 Q HA -0.190 4.149 4.340 -0.000 0.000 0.202 5 Q C 2.253 178.252 176.000 -0.002 0.000 0.982 5 Q CA 1.333 57.135 55.803 -0.002 0.000 0.838 5 Q CB -0.200 28.536 28.738 -0.003 0.000 0.899 5 Q HN 0.311 nan 8.270 nan 0.000 0.423 6 L N 1.609 122.832 121.223 -0.001 0.000 2.012 6 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 6 L C 1.588 178.459 176.870 0.001 0.000 1.073 6 L CA 2.034 56.874 54.840 -0.001 0.000 0.748 6 L CB -0.543 41.516 42.059 0.001 0.000 0.891 6 L HN 0.091 nan 8.230 nan 0.000 0.431 7 D N -1.101 119.301 120.400 0.002 0.000 2.158 7 D HA -0.217 4.423 4.640 -0.000 0.000 0.197 7 D C 2.297 178.598 176.300 0.002 0.000 0.995 7 D CA 1.600 55.602 54.000 0.003 0.000 0.846 7 D CB -0.423 40.379 40.800 0.003 0.000 0.941 7 D HN 0.476 nan 8.370 nan 0.000 0.456 8 C N 0.288 119.589 119.300 0.000 0.000 2.453 8 C HA 0.001 4.461 4.460 -0.000 0.000 0.277 8 C C 2.852 177.841 174.990 -0.000 0.000 1.262 8 C CA 0.758 59.776 59.018 -0.000 0.000 1.718 8 C CB -1.046 26.694 27.740 -0.001 0.000 2.031 8 C HN 0.391 nan 8.230 nan 0.000 0.480 9 A N 0.445 123.265 122.820 -0.001 0.000 1.883 9 A HA -0.144 4.175 4.320 -0.000 0.000 0.217 9 A C 2.086 179.671 177.584 0.001 0.000 1.186 9 A CA 1.635 53.672 52.037 -0.001 0.000 0.624 9 A CB -0.692 18.307 19.000 -0.002 0.000 0.822 9 A HN 0.624 nan 8.150 nan 0.000 0.444 10 L N -0.586 120.638 121.223 0.002 0.000 2.141 10 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 10 L C 2.411 179.283 176.870 0.003 0.000 1.094 10 L CA 1.558 56.401 54.840 0.004 0.000 0.763 10 L CB -0.547 41.516 42.059 0.006 0.000 0.908 10 L HN 0.505 nan 8.230 nan 0.000 0.437 11 D N 0.397 120.798 120.400 0.002 0.000 2.178 11 D HA -0.175 4.465 4.640 -0.000 0.000 0.202 11 D C 2.180 178.480 176.300 -0.000 0.000 0.974 11 D CA 0.873 54.873 54.000 -0.000 0.000 0.841 11 D CB 0.378 41.178 40.800 -0.001 0.000 0.953 11 D HN 0.197 nan 8.370 nan 0.000 0.478 12 L N 0.626 121.849 121.223 0.001 0.000 2.044 12 L HA -0.081 4.259 4.340 -0.000 0.000 0.205 12 L C 2.264 179.136 176.870 0.003 0.000 1.075 12 L CA 1.160 56.001 54.840 0.001 0.000 0.747 12 L CB -0.548 41.512 42.059 0.001 0.000 0.903 12 L HN -0.055 nan 8.230 nan 0.000 0.435 13 M N -0.704 118.899 119.600 0.006 0.000 2.435 13 M HA -0.155 4.324 4.480 -0.000 0.000 0.262 13 M C 2.030 178.337 176.300 0.010 0.000 1.065 13 M CA 1.332 56.638 55.300 0.011 0.000 1.076 13 M CB -1.120 31.488 32.600 0.013 0.000 1.403 13 M HN 0.261 nan 8.290 nan 0.000 0.454 14 R N -0.947 119.555 120.500 0.003 0.000 2.317 14 R HA 0.088 4.428 4.340 -0.000 0.000 0.208 14 R C 1.643 177.939 176.300 -0.007 0.000 0.914 14 R CA 0.214 56.313 56.100 -0.003 0.000 1.060 14 R CB 0.397 30.693 30.300 -0.007 0.000 1.015 14 R HN 0.369 nan 8.270 nan 0.000 0.498 15 R N -0.813 119.686 120.500 -0.002 0.000 2.350 15 R HA 0.234 4.574 4.340 -0.000 0.000 0.199 15 R C 0.178 176.479 176.300 0.000 0.000 0.876 15 R CA -0.149 55.949 56.100 -0.005 0.000 1.062 15 R CB 0.443 30.740 30.300 -0.005 0.000 1.263 15 R HN 0.002 nan 8.270 nan 0.000 0.641 16 L N 3.585 124.812 121.223 0.006 0.000 2.456 16 L HA 0.186 4.526 4.340 -0.000 0.000 0.272 16 L C -2.097 174.787 176.870 0.022 0.000 1.189 16 L CA -1.864 52.983 54.840 0.012 0.000 0.846 16 L CB 0.152 42.218 42.059 0.012 0.000 1.111 16 L HN -0.223 nan 8.230 nan 0.000 0.475 17 P HA 0.026 nan 4.420 nan 0.000 0.262 17 P C -1.920 175.426 177.300 0.077 0.000 1.199 17 P CA -0.950 62.174 63.100 0.041 0.000 0.763 17 P CB 0.144 31.865 31.700 0.034 0.000 0.790 18 P HA -0.179 nan 4.420 nan 0.000 0.223 18 P C 1.052 178.533 177.300 0.301 0.000 1.144 18 P CA 1.263 64.499 63.100 0.228 0.000 0.783 18 P CB 0.217 32.060 31.700 0.239 0.000 0.771 19 Q N -0.109 119.820 119.800 0.215 0.000 2.226 19 Q HA -0.134 4.206 4.340 -0.000 0.000 0.204 19 Q C 1.265 177.256 176.000 -0.015 0.000 0.975 19 Q CA 1.388 57.247 55.803 0.094 0.000 0.866 19 Q CB -0.571 28.217 28.738 0.084 0.000 0.915 19 Q HN 0.377 nan 8.270 nan 0.000 0.440 20 Q N -0.769 119.041 119.800 0.016 0.000 2.241 20 Q HA 0.274 4.614 4.340 -0.000 0.000 0.296 20 Q C 0.652 176.653 176.000 0.002 0.000 0.889 20 Q CA -0.106 55.691 55.803 -0.010 0.000 1.089 20 Q CB 0.383 29.119 28.738 -0.003 0.000 1.195 20 Q HN 0.304 nan 8.270 nan 0.000 0.451 21 I N 0.307 120.888 120.570 0.019 0.000 2.127 21 I HA -0.355 3.815 4.170 -0.000 0.000 0.241 21 I C 2.324 178.444 176.117 0.006 0.000 1.075 21 I CA 1.643 62.966 61.300 0.038 0.000 1.334 21 I CB 0.034 38.089 38.000 0.092 0.000 1.040 21 I HN 0.509 nan 8.210 nan 0.000 0.405 22 E N 1.170 121.356 120.200 -0.023 0.000 2.077 22 E HA -0.280 4.070 4.350 -0.000 0.000 0.193 22 E C 2.264 178.852 176.600 -0.021 0.000 0.989 22 E CA 1.284 57.668 56.400 -0.027 0.000 0.800 22 E CB 0.011 29.681 29.700 -0.051 0.000 0.746 22 E HN 0.273 nan 8.360 nan 0.000 0.452 23 K N -0.021 120.365 120.400 -0.024 0.000 2.155 23 K HA -0.098 4.222 4.320 -0.000 0.000 0.203 23 K C 1.733 178.327 176.600 -0.011 0.000 1.052 23 K CA 0.962 57.238 56.287 -0.019 0.000 0.948 23 K CB 0.078 32.565 32.500 -0.021 0.000 0.728 23 K HN 0.087 nan 8.250 nan 0.000 0.448 24 N N 1.242 119.939 118.700 -0.006 0.000 2.171 24 N HA -0.145 4.595 4.740 -0.000 0.000 0.184 24 N C 1.650 177.159 175.510 -0.001 0.000 1.021 24 N CA 0.624 53.673 53.050 -0.001 0.000 0.854 24 N CB -0.236 38.255 38.487 0.006 0.000 0.994 24 N HN 0.104 nan 8.380 nan 0.000 0.426 25 L N 0.695 121.918 121.223 -0.001 0.000 2.046 25 L HA -0.016 4.324 4.340 -0.000 0.000 0.208 25 L C 2.289 179.154 176.870 -0.007 0.000 1.077 25 L CA 1.412 56.250 54.840 -0.003 0.000 0.747 25 L CB -1.087 40.971 42.059 -0.002 0.000 0.896 25 L HN 0.033 nan 8.230 nan 0.000 0.432 26 S N -0.675 115.019 115.700 -0.009 0.000 2.365 26 S HA -0.230 4.240 4.470 -0.000 0.000 0.225 26 S C 1.683 176.277 174.600 -0.010 0.000 1.039 26 S CA 1.830 60.024 58.200 -0.010 0.000 1.033 26 S CB -0.370 62.824 63.200 -0.011 0.000 0.887 26 S HN 0.606 nan 8.310 nan 0.000 0.447 27 D N 0.736 121.131 120.400 -0.008 0.000 2.097 27 D HA -0.038 4.602 4.640 -0.000 0.000 0.197 27 D C 1.900 178.195 176.300 -0.007 0.000 0.984 27 D CA 0.708 54.704 54.000 -0.008 0.000 0.826 27 D CB -0.659 40.137 40.800 -0.006 0.000 0.973 27 D HN 0.306 nan 8.370 nan 0.000 0.460 28 L N 0.789 122.009 121.223 -0.006 0.000 2.081 28 L HA -0.147 4.193 4.340 -0.000 0.000 0.212 28 L C 2.063 178.928 176.870 -0.009 0.000 1.080 28 L CA 1.361 56.197 54.840 -0.006 0.000 0.754 28 L CB -0.457 41.599 42.059 -0.005 0.000 0.893 28 L HN 0.028 nan 8.230 nan 0.000 0.433 29 I N -0.776 119.787 120.570 -0.011 0.000 2.202 29 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 29 I C 2.055 178.164 176.117 -0.014 0.000 1.091 29 I CA 1.357 62.649 61.300 -0.014 0.000 1.368 29 I CB -0.450 37.539 38.000 -0.018 0.000 1.058 29 I HN 0.241 nan 8.210 nan 0.000 0.410 30 D N 0.522 120.915 120.400 -0.012 0.000 2.158 30 D HA -0.213 4.427 4.640 -0.000 0.000 0.197 30 D C 1.964 178.258 176.300 -0.010 0.000 0.995 30 D CA 1.237 55.230 54.000 -0.011 0.000 0.846 30 D CB -0.277 40.517 40.800 -0.010 0.000 0.941 30 D HN 0.170 nan 8.370 nan 0.000 0.456 31 L N -0.175 121.043 121.223 -0.009 0.000 2.093 31 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 31 L C 0.610 177.475 176.870 -0.008 0.000 1.085 31 L CA 1.127 55.962 54.840 -0.008 0.000 0.755 31 L CB 0.397 42.452 42.059 -0.007 0.000 0.904 31 L HN -0.179 nan 8.230 nan 0.000 0.435 32 V N 0.177 120.085 119.914 -0.010 0.000 2.462 32 V HA 0.261 4.381 4.120 -0.000 0.000 0.257 32 V C -1.811 174.276 176.094 -0.013 0.000 0.944 32 V CA -0.712 61.582 62.300 -0.010 0.000 0.903 32 V CB 0.687 32.505 31.823 -0.009 0.000 1.128 32 V HN 0.079 nan 8.190 nan 0.000 0.486 33 P HA -0.124 nan 4.420 nan 0.000 0.222 33 P C 1.878 179.167 177.300 -0.018 0.000 1.147 33 P CA 1.590 64.680 63.100 -0.017 0.000 0.790 33 P CB 0.232 31.922 31.700 -0.016 0.000 0.780 34 S N -0.588 115.102 115.700 -0.016 0.000 2.399 34 S HA -0.119 4.351 4.470 -0.000 0.000 0.231 34 S C 1.812 176.401 174.600 -0.018 0.000 1.022 34 S CA 1.018 59.208 58.200 -0.017 0.000 0.983 34 S CB -1.584 61.608 63.200 -0.013 0.000 0.803 34 S HN 0.126 nan 8.310 nan 0.000 0.480 35 L N 0.932 122.145 121.223 -0.017 0.000 2.552 35 L HA 0.021 4.361 4.340 -0.000 0.000 0.227 35 L C 2.780 179.636 176.870 -0.024 0.000 1.146 35 L CA 0.244 55.074 54.840 -0.018 0.000 0.858 35 L CB -0.746 41.305 42.059 -0.014 0.000 0.969 35 L HN 0.585 nan 8.230 nan 0.000 0.451 36 C N 1.305 120.589 119.300 -0.027 0.000 2.383 36 C HA -0.319 4.141 4.460 -0.000 0.000 0.280 36 C C 2.854 177.817 174.990 -0.045 0.000 1.172 36 C CA 2.158 61.155 59.018 -0.034 0.000 1.785 36 C CB -0.739 26.979 27.740 -0.035 0.000 1.959 36 C HN 0.779 nan 8.230 nan 0.000 0.424 37 E N 0.175 120.345 120.200 -0.050 0.000 2.164 37 E HA -0.332 4.018 4.350 -0.000 0.000 0.206 37 E C 1.591 178.153 176.600 -0.064 0.000 1.032 37 E CA 2.599 58.961 56.400 -0.063 0.000 0.832 37 E CB -0.488 29.177 29.700 -0.057 0.000 0.742 37 E HN 0.720 nan 8.360 nan 0.000 0.460 38 D N -0.006 120.367 120.400 -0.044 0.000 2.103 38 D HA -0.074 4.566 4.640 -0.000 0.000 0.199 38 D C 2.141 178.419 176.300 -0.037 0.000 0.978 38 D CA 1.000 54.978 54.000 -0.035 0.000 0.829 38 D CB -0.222 40.566 40.800 -0.019 0.000 0.981 38 D HN 0.255 nan 8.370 nan 0.000 0.464 39 L N 0.409 121.612 121.223 -0.033 0.000 1.989 39 L HA -0.166 4.174 4.340 -0.000 0.000 0.211 39 L C 2.578 179.422 176.870 -0.044 0.000 1.071 39 L CA 0.767 55.590 54.840 -0.029 0.000 0.749 39 L CB -0.468 41.577 42.059 -0.023 0.000 0.890 39 L HN 0.081 nan 8.230 nan 0.000 0.431 40 L N -0.231 120.956 121.223 -0.061 0.000 2.189 40 L HA -0.244 4.096 4.340 -0.000 0.000 0.214 40 L C 2.664 179.453 176.870 -0.136 0.000 1.097 40 L CA 1.702 56.491 54.840 -0.086 0.000 0.764 40 L CB -0.520 41.481 42.059 -0.096 0.000 0.900 40 L HN 0.465 nan 8.230 nan 0.000 0.436 41 S N -2.382 113.233 115.700 -0.142 0.000 2.503 41 S HA -0.017 4.453 4.470 -0.000 0.000 0.215 41 S C 1.680 176.226 174.600 -0.090 0.000 1.003 41 S CA 0.352 58.427 58.200 -0.209 0.000 0.910 41 S CB 0.224 63.306 63.200 -0.196 0.000 0.790 41 S HN 0.432 nan 8.310 nan 0.000 0.514 42 S N 0.096 115.774 115.700 -0.036 0.000 2.559 42 S HA 0.408 4.877 4.470 -0.000 0.000 0.226 42 S C 0.031 174.641 174.600 0.015 0.000 1.000 42 S CA -0.366 57.842 58.200 0.012 0.000 0.948 42 S CB 0.274 63.484 63.200 0.017 0.000 0.870 42 S HN 0.231 nan 8.310 nan 0.000 0.497 43 V N 3.332 123.246 119.914 0.001 0.000 2.347 43 V HA 0.404 4.524 4.120 -0.000 0.000 0.280 43 V C -0.738 175.367 176.094 0.020 0.000 1.021 43 V CA -0.894 61.413 62.300 0.011 0.000 0.847 43 V CB 1.289 33.115 31.823 0.005 0.000 0.990 43 V HN 0.288 nan 8.190 nan 0.000 0.444 44 D N 4.190 124.612 120.400 0.037 0.000 2.350 44 D HA 0.373 5.013 4.640 -0.000 0.000 0.249 44 D C -0.114 176.226 176.300 0.066 0.000 1.119 44 D CA 0.143 54.174 54.000 0.052 0.000 0.886 44 D CB 1.487 42.316 40.800 0.049 0.000 1.195 44 D HN 0.558 nan 8.370 nan 0.000 0.437 45 Q N 1.400 121.241 119.800 0.069 0.000 2.394 45 Q HA 0.386 4.726 4.340 -0.000 0.000 0.273 45 Q C -2.436 173.618 176.000 0.090 0.000 1.089 45 Q CA -1.960 53.885 55.803 0.071 0.000 0.812 45 Q CB 2.274 31.031 28.738 0.031 0.000 1.353 45 Q HN 0.080 nan 8.270 nan 0.000 0.438 46 P HA -0.079 nan 4.420 nan 0.000 0.261 46 P C -0.873 176.443 177.300 0.027 0.000 1.173 46 P CA 0.549 63.697 63.100 0.079 0.000 0.760 46 P CB 0.319 31.943 31.700 -0.128 0.000 0.783 47 L N 3.668 124.924 121.223 0.055 0.000 2.416 47 L HA 0.188 4.528 4.340 -0.000 0.000 0.272 47 L C 1.072 177.929 176.870 -0.022 0.000 1.161 47 L CA 0.024 54.880 54.840 0.025 0.000 0.845 47 L CB 0.097 42.189 42.059 0.054 0.000 1.119 47 L HN 0.276 nan 8.230 nan 0.000 0.464 48 K N 3.367 123.726 120.400 -0.069 0.000 2.098 48 K HA 0.600 4.920 4.320 -0.000 0.000 0.258 48 K C -0.766 175.749 176.600 -0.141 0.000 0.973 48 K CA -0.575 55.644 56.287 -0.114 0.000 0.898 48 K CB 1.799 34.202 32.500 -0.161 0.000 1.057 48 K HN 0.399 nan 8.250 nan 0.000 0.447 49 I N 2.059 122.545 120.570 -0.140 0.000 2.354 49 I HA 0.321 4.491 4.170 -0.000 0.000 0.292 49 I C -0.193 175.773 176.117 -0.251 0.000 0.989 49 I CA -0.376 60.828 61.300 -0.160 0.000 1.188 49 I CB 1.729 39.681 38.000 -0.079 0.000 1.342 49 I HN 0.649 nan 8.210 nan 0.000 0.457 50 A N 5.761 128.310 122.820 -0.451 0.000 2.313 50 A HA 0.892 5.212 4.320 -0.000 0.000 0.323 50 A C -0.639 176.698 177.584 -0.411 0.000 1.133 50 A CA -0.650 51.072 52.037 -0.526 0.000 0.847 50 A CB 1.428 19.939 19.000 -0.815 0.000 1.308 50 A HN 0.630 nan 8.150 nan 0.000 0.475 51 R N 0.866 121.286 120.500 -0.132 0.000 2.388 51 R HA 0.352 4.692 4.340 -0.000 0.000 0.314 51 R C -1.478 175.011 176.300 0.315 0.000 0.959 51 R CA -0.465 55.695 56.100 0.100 0.000 0.851 51 R CB 0.882 31.214 30.300 0.053 0.000 1.168 51 R HN 0.687 nan 8.270 nan 0.000 0.472 52 D N 3.714 124.409 120.400 0.491 0.000 2.359 52 D HA 0.059 4.699 4.640 -0.000 0.000 0.250 52 D C 0.044 176.458 176.300 0.190 0.000 1.264 52 D CA 0.205 54.430 54.000 0.375 0.000 0.911 52 D CB 0.869 41.866 40.800 0.328 0.000 1.056 52 D HN 0.580 nan 8.370 nan 0.000 0.499 53 K N 2.094 122.582 120.400 0.148 0.000 2.283 53 K HA -0.060 4.260 4.320 -0.000 0.000 0.202 53 K C 1.761 178.400 176.600 0.066 0.000 1.048 53 K CA 0.622 56.963 56.287 0.090 0.000 0.948 53 K CB 0.349 32.896 32.500 0.079 0.000 0.742 53 K HN 0.311 nan 8.250 nan 0.000 0.458 54 V N 0.811 120.768 119.914 0.072 0.000 2.244 54 V HA -0.184 3.936 4.120 -0.000 0.000 0.244 54 V C 2.171 178.288 176.094 0.038 0.000 1.042 54 V CA 1.873 64.204 62.300 0.052 0.000 1.006 54 V CB -0.470 31.386 31.823 0.055 0.000 0.641 54 V HN 0.247 nan 8.190 nan 0.000 0.446 55 V N -1.394 118.544 119.914 0.041 0.000 3.608 55 V HA 0.536 4.656 4.120 -0.000 0.000 0.269 55 V C 1.434 177.500 176.094 -0.046 0.000 1.245 55 V CA 0.609 62.906 62.300 -0.004 0.000 1.138 55 V CB -0.566 31.253 31.823 -0.008 0.000 0.841 55 V HN 0.906 nan 8.190 nan 0.000 0.451 56 G N 0.612 109.405 108.800 -0.012 0.000 2.225 56 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.264 56 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.264 56 G C -0.066 174.798 174.900 -0.060 0.000 1.060 56 G CA 0.692 45.779 45.100 -0.022 0.000 0.833 56 G HN 0.693 nan 8.290 nan 0.000 0.498 57 K N -0.185 120.175 120.400 -0.066 0.000 2.435 57 K HA 0.442 4.762 4.320 -0.000 0.000 0.251 57 K C -0.885 175.784 176.600 0.116 0.000 0.954 57 K CA -1.153 55.053 56.287 -0.135 0.000 0.820 57 K CB 1.613 33.752 32.500 -0.601 0.000 1.292 57 K HN 0.050 nan 8.250 nan 0.000 0.436 58 D N 1.558 122.046 120.400 0.146 0.000 2.339 58 D HA 0.200 4.840 4.640 -0.000 0.000 0.245 58 D C -0.646 175.961 176.300 0.512 0.000 1.115 58 D CA 0.371 54.514 54.000 0.240 0.000 0.917 58 D CB 0.695 41.566 40.800 0.118 0.000 1.192 58 D HN 0.363 nan 8.370 nan 0.000 0.428 59 Y N -1.532 118.924 120.300 0.260 0.000 2.581 59 Y HA 0.610 5.160 4.550 -0.000 0.000 0.345 59 Y C -1.233 174.751 175.900 0.140 0.000 1.036 59 Y CA -1.308 56.939 58.100 0.245 0.000 1.042 59 Y CB 0.917 39.513 38.460 0.227 0.000 1.289 59 Y HN 0.104 nan 8.280 nan 0.000 0.471 60 L N 3.236 124.587 121.223 0.213 0.000 2.360 60 L HA 0.557 4.896 4.340 -0.000 0.000 0.271 60 L C -0.702 176.263 176.870 0.158 0.000 1.057 60 L CA -0.987 53.912 54.840 0.099 0.000 0.803 60 L CB 1.560 43.686 42.059 0.111 0.000 1.207 60 L HN 0.592 nan 8.230 nan 0.000 0.445 61 L N 2.597 123.813 121.223 -0.013 0.000 2.333 61 L HA 0.617 4.956 4.340 -0.000 0.000 0.280 61 L C -0.332 176.557 176.870 0.033 0.000 1.004 61 L CA -0.579 54.206 54.840 -0.091 0.000 0.820 61 L CB 1.528 43.250 42.059 -0.561 0.000 1.247 61 L HN 0.793 nan 8.230 nan 0.000 0.416 62 C N -0.889 118.505 119.300 0.157 0.000 3.321 62 C HA 0.455 4.915 4.460 -0.000 0.000 0.363 62 C C 1.234 176.299 174.990 0.125 0.000 1.705 62 C CA -0.603 58.505 59.018 0.150 0.000 1.298 62 C CB 1.748 29.617 27.740 0.214 0.000 2.086 62 C HN 0.839 nan 8.230 nan 0.000 0.438 63 D N -1.081 119.280 120.400 -0.065 0.000 2.219 63 D HA -0.031 4.609 4.640 -0.000 0.000 0.205 63 D C 1.277 177.361 176.300 -0.360 0.000 0.970 63 D CA 1.472 55.322 54.000 -0.251 0.000 0.851 63 D CB -0.198 40.347 40.800 -0.425 0.000 0.943 63 D HN 0.679 nan 8.370 nan 0.000 0.488 64 Y N -0.001 120.215 120.300 -0.140 0.000 2.583 64 Y HA 0.070 4.620 4.550 -0.000 0.000 0.293 64 Y C 1.461 177.175 175.900 -0.309 0.000 1.157 64 Y CA 0.587 58.506 58.100 -0.302 0.000 1.315 64 Y CB -0.214 38.086 38.460 -0.267 0.000 1.021 64 Y HN 0.119 nan 8.280 nan 0.000 0.536 65 N N -0.229 118.352 118.700 -0.198 0.000 2.197 65 N HA 0.055 4.795 4.740 -0.000 0.000 0.228 65 N C 0.001 175.406 175.510 -0.174 0.000 1.212 65 N CA -0.193 52.624 53.050 -0.388 0.000 0.883 65 N CB 0.177 37.992 38.487 -1.120 0.000 1.107 65 N HN 0.177 nan 8.380 nan 0.000 0.519 66 R N 0.540 120.927 120.500 -0.187 0.000 2.404 66 R HA 0.270 4.610 4.340 -0.000 0.000 0.291 66 R C -1.495 174.689 176.300 -0.193 0.000 1.025 66 R CA -0.247 55.612 56.100 -0.403 0.000 0.991 66 R CB 0.741 30.738 30.300 -0.504 0.000 1.053 66 R HN -0.077 nan 8.270 nan 0.000 0.479 67 D N 2.539 122.843 120.400 -0.159 0.000 2.736 67 D HA 0.347 4.987 4.640 -0.000 0.000 0.243 67 D C 0.390 176.530 176.300 -0.268 0.000 1.304 67 D CA 0.881 54.748 54.000 -0.221 0.000 0.934 67 D CB 1.605 42.206 40.800 -0.331 0.000 1.382 67 D HN 0.765 nan 8.370 nan 0.000 0.571 68 G N 4.518 113.185 108.800 -0.221 0.000 2.557 68 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.292 68 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.292 68 G C 0.301 175.090 174.900 -0.184 0.000 1.162 68 G CA 0.448 45.440 45.100 -0.181 0.000 0.964 68 G HN 0.539 nan 8.290 nan 0.000 0.541 69 D N 1.323 121.631 120.400 -0.154 0.000 2.538 69 D HA 0.515 5.155 4.640 -0.000 0.000 0.231 69 D C 0.230 176.467 176.300 -0.105 0.000 1.229 69 D CA 0.498 54.426 54.000 -0.120 0.000 0.828 69 D CB 0.763 41.539 40.800 -0.039 0.000 1.035 69 D HN 0.336 nan 8.370 nan 0.000 0.495 70 S N -0.283 115.314 115.700 -0.173 0.000 2.607 70 S HA 0.620 5.090 4.470 -0.000 0.000 0.303 70 S C -0.905 173.655 174.600 -0.068 0.000 1.086 70 S CA -0.548 57.661 58.200 0.014 0.000 0.995 70 S CB 1.634 64.902 63.200 0.114 0.000 1.084 70 S HN 0.022 nan 8.310 nan 0.000 0.507 71 Y N 0.469 120.927 120.300 0.263 0.000 2.499 71 Y HA 0.519 5.069 4.550 -0.000 0.000 0.347 71 Y C 0.234 176.028 175.900 -0.177 0.000 0.987 71 Y CA -0.882 57.281 58.100 0.105 0.000 1.044 71 Y CB 1.396 39.942 38.460 0.144 0.000 1.245 71 Y HN 0.472 nan 8.280 nan 0.000 0.461 72 R N 1.747 121.985 120.500 -0.437 0.000 2.207 72 R HA 0.382 4.722 4.340 -0.000 0.000 0.334 72 R C -0.335 175.692 176.300 -0.456 0.000 1.013 72 R CA -0.285 55.363 56.100 -0.752 0.000 0.858 72 R CB 0.846 30.543 30.300 -1.004 0.000 1.094 72 R HN 0.706 nan 8.270 nan 0.000 0.457 73 S N 5.433 120.770 115.700 -0.606 0.000 2.505 73 S HA 0.200 4.670 4.470 -0.000 0.000 0.276 73 S C -1.431 172.923 174.600 -0.410 0.000 1.274 73 S CA -1.457 56.195 58.200 -0.913 0.000 1.053 73 S CB 1.132 63.767 63.200 -0.942 0.000 0.919 73 S HN 0.600 nan 8.310 nan 0.000 0.490 74 P HA 0.033 nan 4.420 nan 0.000 0.233 74 P C 0.483 177.510 177.300 -0.456 0.000 1.167 74 P CA 0.700 63.555 63.100 -0.407 0.000 0.770 74 P CB -0.029 31.241 31.700 -0.715 0.000 0.837 75 W N 1.408 122.656 121.300 -0.088 0.000 2.488 75 W HA -0.028 4.632 4.660 -0.000 0.000 0.304 75 W C 2.554 179.040 176.519 -0.055 0.000 1.175 75 W CA 1.185 58.498 57.345 -0.053 0.000 1.365 75 W CB -0.991 28.448 29.460 -0.035 0.000 1.131 75 W HN -0.029 nan 8.180 nan 0.000 0.520 76 S N -0.379 115.391 115.700 0.116 0.000 2.556 76 S HA 0.099 4.569 4.470 -0.000 0.000 0.216 76 S C 0.752 175.350 174.600 -0.003 0.000 0.970 76 S CA 0.381 58.614 58.200 0.056 0.000 0.912 76 S CB -0.413 62.815 63.200 0.047 0.000 0.790 76 S HN 0.333 nan 8.310 nan 0.000 0.504 77 N N 0.923 119.588 118.700 -0.059 0.000 2.725 77 N HA -0.168 4.572 4.740 -0.000 0.000 0.249 77 N C -0.762 174.699 175.510 -0.080 0.000 1.103 77 N CA 0.967 53.971 53.050 -0.077 0.000 0.707 77 N CB -1.495 36.977 38.487 -0.026 0.000 1.043 77 N HN 0.694 nan 8.380 nan 0.000 0.553 78 K N -0.565 119.768 120.400 -0.113 0.000 2.395 78 K HA 0.460 4.780 4.320 -0.000 0.000 0.247 78 K C -0.851 175.677 176.600 -0.120 0.000 0.973 78 K CA -0.615 55.643 56.287 -0.048 0.000 0.828 78 K CB 1.058 33.568 32.500 0.017 0.000 1.272 78 K HN 0.046 nan 8.250 nan 0.000 0.439 79 Y N 0.425 120.724 120.300 -0.002 0.000 2.320 79 Y HA 0.269 4.819 4.550 -0.000 0.000 0.324 79 Y C -0.355 175.577 175.900 0.054 0.000 1.190 79 Y CA 0.166 58.275 58.100 0.015 0.000 1.215 79 Y CB 1.435 39.890 38.460 -0.009 0.000 1.221 79 Y HN 0.505 nan 8.280 nan 0.000 0.486 80 D N 4.065 124.624 120.400 0.265 0.000 2.863 80 D HA 0.331 4.971 4.640 -0.000 0.000 0.245 80 D C -2.846 173.605 176.300 0.252 0.000 1.211 80 D CA -2.028 52.111 54.000 0.232 0.000 0.888 80 D CB 1.855 42.798 40.800 0.238 0.000 1.483 80 D HN 0.046 nan 8.370 nan 0.000 0.533 81 P HA 0.229 nan 4.420 nan 0.000 0.270 81 P C -2.581 174.789 177.300 0.117 0.000 1.223 81 P CA -1.203 61.971 63.100 0.123 0.000 0.785 81 P CB -0.258 31.492 31.700 0.082 0.000 0.923 82 P HA 0.125 nan 4.420 nan 0.000 0.268 82 P C -0.582 176.745 177.300 0.045 0.000 1.208 82 P CA 0.415 63.567 63.100 0.088 0.000 0.777 82 P CB 0.240 31.976 31.700 0.060 0.000 0.875 83 L N 1.753 122.991 121.223 0.025 0.000 2.401 83 L HA 0.308 4.648 4.340 -0.000 0.000 0.266 83 L C 1.248 178.071 176.870 -0.078 0.000 0.991 83 L CA -0.616 54.174 54.840 -0.082 0.000 0.818 83 L CB 1.714 43.607 42.059 -0.277 0.000 1.321 83 L HN 0.253 nan 8.230 nan 0.000 0.413 84 E N 1.922 122.071 120.200 -0.085 0.000 2.002 84 E HA -0.195 4.155 4.350 -0.000 0.000 0.205 84 E C -0.247 176.307 176.600 -0.076 0.000 1.020 84 E CA 1.963 58.324 56.400 -0.065 0.000 0.856 84 E CB 0.077 29.741 29.700 -0.061 0.000 0.788 84 E HN 0.576 nan 8.360 nan 0.000 0.477 85 D N -0.183 120.151 120.400 -0.110 0.000 2.408 85 D HA 0.392 5.032 4.640 -0.000 0.000 0.261 85 D C -0.838 175.357 176.300 -0.176 0.000 1.190 85 D CA -0.136 53.802 54.000 -0.104 0.000 0.910 85 D CB 0.782 41.539 40.800 -0.071 0.000 1.097 85 D HN 0.286 nan 8.370 nan 0.000 0.522 86 G N 1.388 110.049 108.800 -0.231 0.000 2.410 86 G HA2 0.582 4.542 3.960 -0.000 0.000 0.330 86 G HA3 0.582 4.542 3.960 -0.000 0.000 0.330 86 G C -0.255 174.580 174.900 -0.109 0.000 1.142 86 G CA -0.767 44.084 45.100 -0.415 0.000 0.902 86 G HN 0.587 nan 8.290 nan 0.000 0.491 87 A N 2.472 125.256 122.820 -0.059 0.000 2.484 87 A HA 0.532 4.851 4.320 -0.000 0.000 0.268 87 A C 0.527 178.210 177.584 0.166 0.000 1.114 87 A CA 0.233 52.301 52.037 0.052 0.000 0.780 87 A CB -0.105 18.908 19.000 0.021 0.000 1.061 87 A HN 0.545 nan 8.150 nan 0.000 0.505 88 M N 2.391 122.066 119.600 0.125 0.000 2.777 88 M HA 0.492 4.972 4.480 -0.000 0.000 0.307 88 M C -2.480 173.882 176.300 0.102 0.000 1.228 88 M CA -1.918 53.456 55.300 0.124 0.000 0.871 88 M CB 1.035 33.696 32.600 0.102 0.000 1.721 88 M HN 0.376 nan 8.290 nan 0.000 0.487 89 P HA 0.329 nan 4.420 nan 0.000 0.290 89 P C -0.851 176.474 177.300 0.042 0.000 1.275 89 P CA -0.574 62.572 63.100 0.077 0.000 0.841 89 P CB 0.650 32.392 31.700 0.070 0.000 1.042 90 S N 1.040 116.758 115.700 0.030 0.000 2.573 90 S HA 0.089 4.559 4.470 -0.000 0.000 0.297 90 S C 1.474 176.071 174.600 -0.004 0.000 1.280 90 S CA 0.031 58.237 58.200 0.010 0.000 1.061 90 S CB 0.221 63.421 63.200 -0.000 0.000 0.812 90 S HN 0.572 nan 8.310 nan 0.000 0.500 91 A N 3.329 126.148 122.820 -0.001 0.000 1.986 91 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 91 A C 2.293 179.865 177.584 -0.019 0.000 1.171 91 A CA 1.707 53.740 52.037 -0.005 0.000 0.640 91 A CB -0.773 18.227 19.000 0.000 0.000 0.811 91 A HN 0.927 nan 8.150 nan 0.000 0.451 92 R N -0.736 119.748 120.500 -0.028 0.000 2.070 92 R HA -0.150 4.190 4.340 -0.000 0.000 0.233 92 R C 2.047 178.299 176.300 -0.079 0.000 1.137 92 R CA 1.968 58.041 56.100 -0.045 0.000 0.945 92 R CB -0.558 29.715 30.300 -0.045 0.000 0.845 92 R HN 0.455 nan 8.270 nan 0.000 0.430 93 L N 1.341 122.506 121.223 -0.097 0.000 2.056 93 L HA -0.099 4.241 4.340 -0.000 0.000 0.207 93 L C 2.640 179.447 176.870 -0.105 0.000 1.078 93 L CA 1.759 56.506 54.840 -0.155 0.000 0.749 93 L CB -0.699 41.273 42.059 -0.145 0.000 0.901 93 L HN 0.100 nan 8.230 nan 0.000 0.433 94 R N 0.389 120.859 120.500 -0.050 0.000 2.133 94 R HA -0.254 4.086 4.340 -0.000 0.000 0.247 94 R C 2.320 178.600 176.300 -0.033 0.000 1.151 94 R CA 2.161 58.244 56.100 -0.028 0.000 0.971 94 R CB -0.608 29.687 30.300 -0.008 0.000 0.866 94 R HN 0.432 nan 8.270 nan 0.000 0.447 95 K N -0.558 119.821 120.400 -0.036 0.000 2.097 95 K HA -0.120 4.200 4.320 -0.000 0.000 0.205 95 K C 1.915 178.495 176.600 -0.034 0.000 1.050 95 K CA 1.421 57.693 56.287 -0.025 0.000 0.938 95 K CB -0.169 32.318 32.500 -0.021 0.000 0.718 95 K HN 0.250 nan 8.250 nan 0.000 0.442 96 L N 1.607 122.788 121.223 -0.070 0.000 2.109 96 L HA -0.085 4.255 4.340 -0.000 0.000 0.207 96 L C 2.226 179.061 176.870 -0.058 0.000 1.086 96 L CA 1.580 56.373 54.840 -0.079 0.000 0.760 96 L CB -0.289 41.661 42.059 -0.182 0.000 0.910 96 L HN 0.226 nan 8.230 nan 0.000 0.437 97 E N -0.940 119.217 120.200 -0.071 0.000 2.023 97 E HA -0.253 4.097 4.350 -0.000 0.000 0.196 97 E C 2.233 178.805 176.600 -0.047 0.000 1.003 97 E CA 1.798 58.166 56.400 -0.053 0.000 0.809 97 E CB -0.251 29.424 29.700 -0.042 0.000 0.755 97 E HN 0.314 nan 8.360 nan 0.000 0.449 98 V N 0.945 120.838 119.914 -0.035 0.000 2.546 98 V HA -0.277 3.843 4.120 -0.000 0.000 0.254 98 V C 1.825 177.934 176.094 0.024 0.000 1.076 98 V CA 2.235 64.528 62.300 -0.012 0.000 1.087 98 V CB -0.299 31.534 31.823 0.017 0.000 0.674 98 V HN 0.314 nan 8.190 nan 0.000 0.470 99 E N -0.460 119.753 120.200 0.023 0.000 2.051 99 E HA -0.052 4.298 4.350 -0.000 0.000 0.189 99 E C 2.287 178.927 176.600 0.067 0.000 0.979 99 E CA 1.047 57.473 56.400 0.043 0.000 0.803 99 E CB -0.341 29.379 29.700 0.032 0.000 0.761 99 E HN 0.637 nan 8.360 nan 0.000 0.451 100 A N 1.557 124.421 122.820 0.074 0.000 1.972 100 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 100 A C 1.871 179.577 177.584 0.203 0.000 1.169 100 A CA 1.266 53.403 52.037 0.166 0.000 0.635 100 A CB -0.439 18.648 19.000 0.145 0.000 0.810 100 A HN 0.160 nan 8.150 nan 0.000 0.446 101 N N 0.193 118.931 118.700 0.063 0.000 2.142 101 N HA -0.130 4.610 4.740 -0.000 0.000 0.186 101 N C 1.259 176.861 175.510 0.154 0.000 1.023 101 N CA 1.377 54.440 53.050 0.021 0.000 0.852 101 N CB -0.319 38.041 38.487 -0.212 0.000 0.998 101 N HN 0.443 nan 8.380 nan 0.000 0.424 102 N N 1.343 120.135 118.700 0.152 0.000 2.166 102 N HA -0.065 4.675 4.740 -0.000 0.000 0.186 102 N C 1.669 177.255 175.510 0.126 0.000 1.019 102 N CA 1.024 54.173 53.050 0.165 0.000 0.856 102 N CB -0.445 38.117 38.487 0.125 0.000 0.993 102 N HN 0.213 nan 8.380 nan 0.000 0.426 103 A N 0.134 123.006 122.820 0.088 0.000 1.855 103 A HA -0.044 4.276 4.320 -0.000 0.000 0.215 103 A C 1.869 179.427 177.584 -0.042 0.000 1.191 103 A CA 1.018 53.043 52.037 -0.020 0.000 0.613 103 A CB -0.921 18.014 19.000 -0.110 0.000 0.829 103 A HN 0.224 nan 8.150 nan 0.000 0.442 104 F N 0.159 120.158 119.950 0.081 0.000 2.502 104 F HA -0.060 4.466 4.527 -0.000 0.000 0.298 104 F C 2.094 178.016 175.800 0.202 0.000 1.111 104 F CA 1.075 59.145 58.000 0.117 0.000 1.445 104 F CB -0.045 38.958 39.000 0.005 0.000 1.081 104 F HN 0.336 nan 8.300 nan 0.000 0.558 105 D N 0.060 120.644 120.400 0.306 0.000 2.117 105 D HA -0.179 4.461 4.640 -0.000 0.000 0.197 105 D C 1.925 178.354 176.300 0.214 0.000 0.987 105 D CA 1.234 55.393 54.000 0.264 0.000 0.829 105 D CB 0.083 41.039 40.800 0.261 0.000 0.961 105 D HN 0.373 nan 8.370 nan 0.000 0.460 106 Q N -0.680 119.222 119.800 0.170 0.000 2.046 106 Q HA -0.192 4.148 4.340 -0.000 0.000 0.200 106 Q C 2.127 178.222 176.000 0.159 0.000 0.975 106 Q CA 1.164 57.041 55.803 0.123 0.000 0.836 106 Q CB -0.306 28.476 28.738 0.073 0.000 0.896 106 Q HN 0.431 nan 8.270 nan 0.000 0.428 107 Y N 1.537 121.878 120.300 0.070 0.000 2.102 107 Y HA -0.335 4.215 4.550 -0.000 0.000 0.280 107 Y C 2.444 178.519 175.900 0.292 0.000 1.178 107 Y CA 1.892 60.078 58.100 0.143 0.000 1.146 107 Y CB -0.089 38.411 38.460 0.068 0.000 0.968 107 Y HN -0.057 nan 8.280 nan 0.000 0.504 108 R N 0.286 121.035 120.500 0.415 0.000 2.080 108 R HA -0.206 4.134 4.340 -0.000 0.000 0.236 108 R C 1.927 178.385 176.300 0.262 0.000 1.137 108 R CA 2.141 58.460 56.100 0.364 0.000 0.943 108 R CB -0.664 29.786 30.300 0.250 0.000 0.846 108 R HN 0.421 nan 8.270 nan 0.000 0.431 109 D N 0.603 121.100 120.400 0.161 0.000 2.158 109 D HA -0.172 4.468 4.640 -0.000 0.000 0.197 109 D C 1.987 178.301 176.300 0.023 0.000 0.995 109 D CA 1.030 55.084 54.000 0.090 0.000 0.846 109 D CB -0.079 40.757 40.800 0.061 0.000 0.941 109 D HN 0.276 nan 8.370 nan 0.000 0.456 110 L N -1.003 120.206 121.223 -0.023 0.000 2.156 110 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 110 L C 1.835 178.523 176.870 -0.305 0.000 1.095 110 L CA 0.908 55.650 54.840 -0.164 0.000 0.770 110 L CB -0.085 41.861 42.059 -0.188 0.000 0.914 110 L HN 0.075 nan 8.230 nan 0.000 0.439 111 Y N -3.092 117.035 120.300 -0.287 0.000 2.462 111 Y HA 0.108 4.658 4.550 -0.000 0.000 0.253 111 Y C 1.437 176.977 175.900 -0.600 0.000 1.095 111 Y CA 0.249 58.059 58.100 -0.484 0.000 1.283 111 Y CB 0.543 38.565 38.460 -0.730 0.000 1.138 111 Y HN -0.023 nan 8.280 nan 0.000 0.522 112 F N -0.812 119.089 119.950 -0.083 0.000 2.789 112 F HA 0.185 4.712 4.527 -0.000 0.000 0.320 112 F C 0.503 176.259 175.800 -0.072 0.000 1.079 112 F CA -0.207 57.729 58.000 -0.107 0.000 1.205 112 F CB 0.312 39.255 39.000 -0.096 0.000 1.046 112 F HN -0.252 nan 8.300 nan 0.000 0.586 113 E N 1.166 121.424 120.200 0.097 0.000 2.269 113 E HA -0.086 4.264 4.350 -0.000 0.000 0.223 113 E C 0.496 177.137 176.600 0.067 0.000 1.244 113 E CA 0.458 56.885 56.400 0.045 0.000 0.713 113 E CB -1.378 28.319 29.700 -0.006 0.000 1.178 113 E HN 0.657 nan 8.360 nan 0.000 0.370 114 G N -1.752 107.107 108.800 0.098 0.000 2.320 114 G HA2 0.468 4.428 3.960 -0.000 0.000 0.274 114 G HA3 0.468 4.428 3.960 -0.000 0.000 0.274 114 G C 0.249 175.197 174.900 0.081 0.000 1.324 114 G CA -0.104 45.043 45.100 0.078 0.000 0.957 114 G HN 1.107 nan 8.290 nan 0.000 0.481 115 G N -2.420 106.415 108.800 0.058 0.000 2.741 115 G HA2 0.324 4.284 3.960 -0.000 0.000 0.222 115 G HA3 0.324 4.284 3.960 -0.000 0.000 0.222 115 G C -0.320 174.601 174.900 0.035 0.000 1.364 115 G CA 0.490 45.609 45.100 0.031 0.000 0.866 115 G HN 1.935 nan 8.290 nan 0.000 0.555 116 V N 0.345 120.274 119.914 0.025 0.000 2.680 116 V HA 0.825 4.945 4.120 -0.000 0.000 0.309 116 V C 0.512 176.643 176.094 0.062 0.000 1.052 116 V CA 0.169 62.514 62.300 0.075 0.000 0.908 116 V CB 1.700 33.578 31.823 0.092 0.000 1.001 116 V HN 1.867 nan 8.190 nan 0.000 0.431 117 S N 2.465 118.241 115.700 0.127 0.000 2.568 117 S HA 0.905 5.375 4.470 -0.000 0.000 0.293 117 S C -0.747 173.898 174.600 0.074 0.000 1.089 117 S CA -0.592 57.666 58.200 0.097 0.000 0.945 117 S CB 2.172 65.456 63.200 0.139 0.000 1.077 117 S HN 0.681 nan 8.310 nan 0.000 0.485 118 S N 0.672 116.327 115.700 -0.075 0.000 2.533 118 S HA 0.654 5.123 4.470 -0.000 0.000 0.271 118 S C -1.475 172.826 174.600 -0.499 0.000 1.143 118 S CA -0.675 57.326 58.200 -0.331 0.000 0.891 118 S CB 1.721 64.739 63.200 -0.303 0.000 1.105 118 S HN 0.792 nan 8.310 nan 0.000 0.468 119 V N 3.347 122.853 119.914 -0.680 0.000 2.531 119 V HA 0.544 4.664 4.120 -0.000 0.000 0.301 119 V C -1.788 173.935 176.094 -0.618 0.000 1.034 119 V CA -0.571 61.411 62.300 -0.530 0.000 0.865 119 V CB 1.270 32.913 31.823 -0.301 0.000 0.995 119 V HN 0.878 nan 8.190 nan 0.000 0.424 120 Y N 4.734 125.037 120.300 0.006 0.000 2.350 120 Y HA 0.683 5.233 4.550 -0.000 0.000 0.338 120 Y C -0.110 175.901 175.900 0.185 0.000 0.961 120 Y CA -0.880 57.272 58.100 0.086 0.000 1.100 120 Y CB 1.606 40.153 38.460 0.145 0.000 1.179 120 Y HN 0.391 nan 8.280 nan 0.000 0.454 121 L N 3.487 124.884 121.223 0.290 0.000 2.331 121 L HA 0.596 4.936 4.340 -0.000 0.000 0.275 121 L C -0.912 176.179 176.870 0.368 0.000 1.022 121 L CA -0.825 54.132 54.840 0.194 0.000 0.812 121 L CB 1.571 43.641 42.059 0.019 0.000 1.257 121 L HN 0.847 nan 8.230 nan 0.000 0.435 122 W N 0.726 122.087 121.300 0.100 0.000 3.083 122 W HA 0.495 5.155 4.660 -0.000 0.000 0.333 122 W C -1.238 175.344 176.519 0.106 0.000 1.217 122 W CA -0.879 56.518 57.345 0.086 0.000 1.170 122 W CB 0.634 30.150 29.460 0.093 0.000 1.437 122 W HN 0.235 nan 8.180 nan 0.000 0.557 123 D N 2.537 123.085 120.400 0.247 0.000 2.308 123 D HA 0.316 4.956 4.640 -0.000 0.000 0.251 123 D C -0.120 176.273 176.300 0.156 0.000 1.127 123 D CA 0.099 54.177 54.000 0.131 0.000 0.876 123 D CB 1.935 42.797 40.800 0.103 0.000 1.176 123 D HN 0.356 nan 8.370 nan 0.000 0.446 124 L N 1.379 122.643 121.223 0.069 0.000 2.558 124 L HA 0.192 4.532 4.340 -0.000 0.000 0.260 124 L C 1.280 178.174 176.870 0.040 0.000 1.130 124 L CA -0.795 54.085 54.840 0.067 0.000 1.049 124 L CB 0.884 42.939 42.059 -0.006 0.000 1.758 124 L HN 0.212 nan 8.230 nan 0.000 0.555 125 D N -1.198 119.224 120.400 0.037 0.000 2.178 125 D HA -0.045 4.595 4.640 -0.000 0.000 0.217 125 D C 0.646 176.856 176.300 -0.149 0.000 0.992 125 D CA 1.545 55.535 54.000 -0.018 0.000 0.895 125 D CB 0.079 40.929 40.800 0.084 0.000 1.031 125 D HN 0.353 nan 8.370 nan 0.000 0.453 126 H N -0.507 118.563 119.070 -0.001 0.000 2.499 126 H HA 0.562 5.118 4.556 -0.000 0.000 0.262 126 H C 0.556 175.867 175.328 -0.028 0.000 1.363 126 H CA 0.139 56.183 56.048 -0.008 0.000 1.072 126 H CB 0.268 30.022 29.762 -0.013 0.000 1.602 126 H HN 0.246 nan 8.280 nan 0.000 0.526 127 G N -0.264 108.555 108.800 0.031 0.000 2.332 127 G HA2 0.131 4.091 3.960 -0.000 0.000 0.265 127 G HA3 0.131 4.091 3.960 -0.000 0.000 0.265 127 G C -1.453 173.474 174.900 0.045 0.000 1.329 127 G CA -0.457 44.647 45.100 0.007 0.000 0.949 127 G HN 0.278 nan 8.290 nan 0.000 0.476 128 F N -1.564 118.253 119.950 -0.220 0.000 2.692 128 F HA 0.979 5.506 4.527 -0.000 0.000 0.320 128 F C -0.087 175.447 175.800 -0.443 0.000 1.123 128 F CA -0.873 56.944 58.000 -0.305 0.000 0.961 128 F CB 1.369 40.203 39.000 -0.277 0.000 1.383 128 F HN 1.482 nan 8.300 nan 0.000 0.483 129 A N 0.008 122.482 122.820 -0.576 0.000 2.469 129 A HA 0.956 5.276 4.320 -0.000 0.000 0.299 129 A C -0.738 176.260 177.584 -0.976 0.000 1.098 129 A CA -0.501 50.958 52.037 -0.964 0.000 0.737 129 A CB 1.349 19.547 19.000 -1.338 0.000 1.312 129 A HN 1.719 nan 8.150 nan 0.000 0.414 130 G N -1.171 107.178 108.800 -0.751 0.000 2.660 130 G HA2 0.627 4.587 3.960 -0.000 0.000 0.294 130 G HA3 0.627 4.587 3.960 -0.000 0.000 0.294 130 G C -1.846 172.929 174.900 -0.208 0.000 1.369 130 G CA -0.401 44.473 45.100 -0.376 0.000 0.912 130 G HN 1.546 nan 8.290 nan 0.000 0.479 131 V N 1.292 121.220 119.914 0.022 0.000 2.588 131 V HA 0.724 4.844 4.120 -0.000 0.000 0.304 131 V C -1.021 175.029 176.094 -0.074 0.000 1.042 131 V CA -0.863 61.444 62.300 0.011 0.000 0.877 131 V CB 1.419 33.303 31.823 0.102 0.000 0.996 131 V HN 0.582 nan 8.190 nan 0.000 0.425 132 I N 7.497 127.985 120.570 -0.137 0.000 2.389 132 I HA 0.497 4.667 4.170 -0.000 0.000 0.288 132 I C -0.645 175.422 176.117 -0.083 0.000 0.999 132 I CA -0.220 60.923 61.300 -0.261 0.000 1.129 132 I CB 1.594 39.233 38.000 -0.602 0.000 1.288 132 I HN 0.370 nan 8.210 nan 0.000 0.444 133 L N 7.389 128.567 121.223 -0.075 0.000 2.346 133 L HA 0.680 5.020 4.340 -0.000 0.000 0.276 133 L C -0.720 176.156 176.870 0.010 0.000 1.006 133 L CA -0.602 54.238 54.840 0.001 0.000 0.817 133 L CB 1.980 44.067 42.059 0.046 0.000 1.272 133 L HN 0.466 nan 8.230 nan 0.000 0.421 134 I N 2.984 123.571 120.570 0.028 0.000 2.534 134 I HA 0.386 4.556 4.170 -0.000 0.000 0.288 134 I C -0.688 175.427 176.117 -0.003 0.000 1.077 134 I CA -0.529 60.745 61.300 -0.044 0.000 1.051 134 I CB 2.419 40.305 38.000 -0.190 0.000 1.234 134 I HN 0.516 nan 8.210 nan 0.000 0.425 135 K N 5.624 126.013 120.400 -0.019 0.000 2.463 135 K HA 0.569 4.889 4.320 -0.000 0.000 0.255 135 K C -1.225 175.393 176.600 0.031 0.000 0.942 135 K CA -0.738 55.590 56.287 0.067 0.000 0.814 135 K CB 1.761 34.306 32.500 0.076 0.000 1.122 135 K HN 0.466 nan 8.250 nan 0.000 0.425 136 K N 2.573 123.043 120.400 0.118 0.000 2.397 136 K HA 0.593 4.913 4.320 -0.000 0.000 0.253 136 K C -1.820 174.900 176.600 0.200 0.000 0.932 136 K CA -0.500 55.864 56.287 0.129 0.000 0.795 136 K CB 2.045 34.641 32.500 0.160 0.000 1.159 136 K HN 0.545 nan 8.250 nan 0.000 0.424 137 A N 2.675 125.584 122.820 0.147 0.000 2.337 137 A HA 0.759 5.079 4.320 -0.000 0.000 0.329 137 A C 0.042 177.701 177.584 0.125 0.000 1.146 137 A CA -0.431 51.693 52.037 0.145 0.000 0.800 137 A CB 1.186 20.248 19.000 0.104 0.000 1.220 137 A HN 0.822 nan 8.150 nan 0.000 0.472 138 G N 0.756 109.635 108.800 0.131 0.000 2.572 138 G HA2 0.464 4.424 3.960 -0.000 0.000 0.261 138 G HA3 0.464 4.424 3.960 -0.000 0.000 0.261 138 G C -0.615 174.331 174.900 0.076 0.000 1.197 138 G CA -0.366 44.796 45.100 0.102 0.000 0.870 138 G HN 0.823 nan 8.290 nan 0.000 0.548 139 D N -0.572 119.863 120.400 0.059 0.000 2.345 139 D HA 0.297 4.936 4.640 -0.000 0.000 0.247 139 D C 1.173 177.497 176.300 0.041 0.000 1.108 139 D CA -0.303 53.723 54.000 0.044 0.000 0.894 139 D CB 1.292 42.112 40.800 0.033 0.000 1.203 139 D HN 0.393 nan 8.370 nan 0.000 0.430 140 G N 0.700 109.521 108.800 0.035 0.000 2.776 140 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.209 140 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.209 140 G C 1.200 176.115 174.900 0.024 0.000 1.145 140 G CA -0.053 45.065 45.100 0.030 0.000 0.791 140 G HN 0.421 nan 8.290 nan 0.000 0.530 141 S N 0.069 115.783 115.700 0.023 0.000 2.368 141 S HA 0.034 4.504 4.470 -0.000 0.000 0.224 141 S C 1.254 175.865 174.600 0.018 0.000 1.029 141 S CA 0.771 58.982 58.200 0.018 0.000 0.988 141 S CB 0.079 63.288 63.200 0.015 0.000 0.838 141 S HN 0.440 nan 8.310 nan 0.000 0.462 142 K N 0.998 121.412 120.400 0.023 0.000 2.087 142 K HA 0.289 4.608 4.320 -0.000 0.000 0.255 142 K C 0.544 177.161 176.600 0.029 0.000 0.988 142 K CA -0.613 55.688 56.287 0.023 0.000 0.915 142 K CB 0.458 32.973 32.500 0.024 0.000 1.043 142 K HN -0.252 nan 8.250 nan 0.000 0.457 143 K N 1.111 121.528 120.400 0.027 0.000 2.555 143 K HA 0.126 4.446 4.320 -0.000 0.000 0.193 143 K C 0.010 176.635 176.600 0.041 0.000 1.032 143 K CA 0.641 56.946 56.287 0.031 0.000 1.004 143 K CB -0.141 32.375 32.500 0.026 0.000 0.804 143 K HN 0.503 nan 8.250 nan 0.000 0.496 144 I N 2.349 122.949 120.570 0.050 0.000 2.410 144 I HA 0.150 4.320 4.170 -0.000 0.000 0.286 144 I C -0.061 176.105 176.117 0.082 0.000 1.009 144 I CA -0.863 60.478 61.300 0.069 0.000 1.111 144 I CB 1.667 39.712 38.000 0.075 0.000 1.262 144 I HN -0.305 nan 8.210 nan 0.000 0.443 145 K N 4.704 125.158 120.400 0.089 0.000 2.350 145 K HA 0.527 4.847 4.320 -0.000 0.000 0.279 145 K C 0.161 176.847 176.600 0.144 0.000 1.027 145 K CA -0.180 56.167 56.287 0.100 0.000 0.969 145 K CB 1.634 34.184 32.500 0.084 0.000 0.954 145 K HN 0.870 nan 8.250 nan 0.000 0.474 146 G N 0.428 109.323 108.800 0.159 0.000 2.667 146 G HA2 0.522 4.482 3.960 -0.000 0.000 0.298 146 G HA3 0.522 4.482 3.960 -0.000 0.000 0.298 146 G C -1.596 173.451 174.900 0.246 0.000 1.377 146 G CA -0.423 44.807 45.100 0.216 0.000 0.964 146 G HN 0.640 nan 8.290 nan 0.000 0.493 147 C N 1.956 121.459 119.300 0.338 0.000 3.082 147 C HA 0.872 5.332 4.460 -0.000 0.000 0.324 147 C C -1.999 173.276 174.990 0.475 0.000 1.210 147 C CA -0.727 58.524 59.018 0.389 0.000 1.366 147 C CB 1.467 29.427 27.740 0.367 0.000 1.756 147 C HN 0.841 nan 8.230 nan 0.000 0.485 148 W N 5.619 127.053 121.300 0.224 0.000 2.647 148 W HA 0.464 5.123 4.660 -0.000 0.000 0.328 148 W C -1.655 174.951 176.519 0.145 0.000 1.018 148 W CA -0.216 57.229 57.345 0.168 0.000 1.245 148 W CB 1.506 31.093 29.460 0.210 0.000 1.356 148 W HN 0.687 nan 8.180 nan 0.000 0.443 149 D N 3.983 124.433 120.400 0.082 0.000 2.344 149 D HA 0.272 4.912 4.640 -0.000 0.000 0.239 149 D C -0.704 175.538 176.300 -0.096 0.000 1.064 149 D CA -0.130 53.929 54.000 0.098 0.000 0.829 149 D CB 2.218 43.107 40.800 0.149 0.000 1.129 149 D HN 0.025 nan 8.370 nan 0.000 0.506 150 S N 1.717 117.455 115.700 0.064 0.000 2.437 150 S HA 0.538 5.008 4.470 -0.000 0.000 0.305 150 S C 0.160 174.663 174.600 -0.161 0.000 1.109 150 S CA -0.589 57.585 58.200 -0.044 0.000 1.099 150 S CB 0.834 64.176 63.200 0.237 0.000 1.004 150 S HN 0.289 nan 8.310 nan 0.000 0.475 151 I N 4.514 124.901 120.570 -0.305 0.000 2.466 151 I HA 0.287 4.457 4.170 -0.000 0.000 0.279 151 I C -0.729 175.210 176.117 -0.296 0.000 1.033 151 I CA -0.503 60.679 61.300 -0.197 0.000 1.123 151 I CB 0.918 38.892 38.000 -0.043 0.000 1.237 151 I HN 0.522 nan 8.210 nan 0.000 0.460 152 H N 5.795 124.852 119.070 -0.021 0.000 2.541 152 H HA 0.451 5.006 4.556 -0.000 0.000 0.316 152 H C -0.690 174.585 175.328 -0.087 0.000 1.043 152 H CA -0.614 55.398 56.048 -0.060 0.000 1.232 152 H CB 2.300 31.991 29.762 -0.117 0.000 1.406 152 H HN 0.183 nan 8.280 nan 0.000 0.469 153 V N 4.916 124.851 119.914 0.036 0.000 2.334 153 V HA 0.143 4.263 4.120 -0.000 0.000 0.281 153 V C 0.207 176.265 176.094 -0.060 0.000 1.016 153 V CA -0.661 61.617 62.300 -0.037 0.000 0.832 153 V CB 1.901 33.714 31.823 -0.016 0.000 0.999 153 V HN 0.424 nan 8.190 nan 0.000 0.439 154 V N 4.838 124.673 119.914 -0.133 0.000 2.547 154 V HA 0.611 4.731 4.120 -0.000 0.000 0.299 154 V C -0.293 175.652 176.094 -0.248 0.000 1.040 154 V CA -0.305 61.906 62.300 -0.148 0.000 0.913 154 V CB 2.014 33.760 31.823 -0.129 0.000 0.992 154 V HN 1.013 nan 8.190 nan 0.000 0.449 155 E N 4.048 124.114 120.200 -0.223 0.000 2.187 155 E HA 0.622 4.972 4.350 -0.000 0.000 0.268 155 E C -1.771 174.599 176.600 -0.384 0.000 0.896 155 E CA -0.623 55.593 56.400 -0.305 0.000 0.766 155 E CB 2.062 31.653 29.700 -0.182 0.000 1.142 155 E HN 0.540 nan 8.360 nan 0.000 0.408 156 V N 4.535 124.077 119.914 -0.620 0.000 2.357 156 V HA 0.279 4.399 4.120 -0.000 0.000 0.284 156 V C -0.538 175.236 176.094 -0.533 0.000 1.018 156 V CA -0.757 61.078 62.300 -0.774 0.000 0.841 156 V CB 1.294 32.327 31.823 -1.318 0.000 0.991 156 V HN 0.715 nan 8.190 nan 0.000 0.437 157 Q N 3.138 122.714 119.800 -0.374 0.000 2.431 157 Q HA 0.393 4.733 4.340 -0.000 0.000 0.249 157 Q C -0.461 175.453 176.000 -0.142 0.000 1.025 157 Q CA -0.233 55.465 55.803 -0.175 0.000 0.835 157 Q CB 1.890 30.589 28.738 -0.064 0.000 1.207 157 Q HN 0.703 nan 8.270 nan 0.000 0.490 158 E N 2.754 122.906 120.200 -0.080 0.000 2.360 158 E HA 0.065 4.415 4.350 -0.000 0.000 0.269 158 E C -0.283 176.330 176.600 0.021 0.000 1.022 158 E CA -0.257 56.142 56.400 -0.002 0.000 0.887 158 E CB 0.755 30.499 29.700 0.074 0.000 0.990 158 E HN 0.182 nan 8.360 nan 0.000 0.426 159 K N 1.230 121.640 120.400 0.016 0.000 2.138 159 K HA 0.063 4.383 4.320 -0.000 0.000 0.251 159 K C 1.125 177.746 176.600 0.035 0.000 1.015 159 K CA -0.034 56.261 56.287 0.014 0.000 0.917 159 K CB 0.982 33.483 32.500 0.003 0.000 1.021 159 K HN 0.572 nan 8.250 nan 0.000 0.485 160 S N -0.255 115.462 115.700 0.030 0.000 2.419 160 S HA -0.177 4.293 4.470 -0.000 0.000 0.233 160 S C 1.884 176.503 174.600 0.032 0.000 1.016 160 S CA 1.458 59.682 58.200 0.040 0.000 0.974 160 S CB -0.418 62.800 63.200 0.032 0.000 0.786 160 S HN 0.641 nan 8.310 nan 0.000 0.492 161 S N 1.583 117.297 115.700 0.024 0.000 2.383 161 S HA 0.366 4.835 4.470 -0.000 0.000 0.227 161 S C 1.518 176.133 174.600 0.025 0.000 1.026 161 S CA 0.357 58.569 58.200 0.020 0.000 0.981 161 S CB -1.509 61.700 63.200 0.014 0.000 0.818 161 S HN 1.546 nan 8.310 nan 0.000 0.472 162 G N 1.369 110.188 108.800 0.032 0.000 2.725 162 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.220 162 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.220 162 G C 0.224 175.136 174.900 0.019 0.000 1.357 162 G CA -0.011 45.108 45.100 0.033 0.000 0.866 162 G HN 0.542 nan 8.290 nan 0.000 0.548 163 R N -2.179 118.325 120.500 0.006 0.000 3.961 163 R HA -0.179 4.161 4.340 -0.000 0.000 0.457 163 R C 0.901 177.209 176.300 0.014 0.000 0.854 163 R CA 2.933 59.034 56.100 0.002 0.000 1.601 163 R CB -1.666 28.637 30.300 0.005 0.000 2.259 163 R HN 1.725 nan 8.270 nan 0.000 0.486 164 T N -1.351 113.218 114.554 0.025 0.000 2.993 164 T HA 0.790 5.139 4.350 -0.000 0.000 0.312 164 T C -1.860 172.862 174.700 0.037 0.000 1.115 164 T CA 0.062 62.187 62.100 0.040 0.000 1.027 164 T CB 1.831 70.720 68.868 0.034 0.000 1.116 164 T HN 0.403 nan 8.240 nan 0.000 0.464 165 A N 2.973 125.816 122.820 0.039 0.000 2.587 165 A HA 0.729 5.049 4.320 -0.000 0.000 0.293 165 A C -1.737 175.766 177.584 -0.134 0.000 1.087 165 A CA -0.669 51.320 52.037 -0.079 0.000 0.692 165 A CB 1.448 20.360 19.000 -0.145 0.000 1.291 165 A HN 0.983 nan 8.150 nan 0.000 0.407 166 H N 0.021 118.888 119.070 -0.339 0.000 2.476 166 H HA 0.661 5.217 4.556 -0.000 0.000 0.328 166 H C -1.880 173.214 175.328 -0.390 0.000 1.073 166 H CA -0.238 55.666 56.048 -0.239 0.000 1.229 166 H CB 0.537 30.220 29.762 -0.131 0.000 1.432 166 H HN 0.489 nan 8.280 nan 0.000 0.477 167 Y N 3.518 123.523 120.300 -0.491 0.000 2.335 167 Y HA 0.348 4.898 4.550 -0.000 0.000 0.338 167 Y C 0.066 175.686 175.900 -0.466 0.000 0.977 167 Y CA -0.814 57.051 58.100 -0.391 0.000 1.114 167 Y CB 1.419 39.741 38.460 -0.230 0.000 1.182 167 Y HN 0.404 nan 8.280 nan 0.000 0.463 168 K N 3.858 124.143 120.400 -0.192 0.000 2.307 168 K HA 0.510 4.830 4.320 -0.000 0.000 0.263 168 K C -1.585 174.975 176.600 -0.068 0.000 0.973 168 K CA -0.914 55.297 56.287 -0.127 0.000 0.846 168 K CB 1.862 34.312 32.500 -0.084 0.000 1.100 168 K HN 0.414 nan 8.250 nan 0.000 0.438 169 L N 2.335 123.534 121.223 -0.041 0.000 2.349 169 L HA 0.388 4.728 4.340 -0.000 0.000 0.278 169 L C -1.017 175.859 176.870 0.010 0.000 0.996 169 L CA 0.073 54.902 54.840 -0.019 0.000 0.825 169 L CB 2.044 44.089 42.059 -0.022 0.000 1.243 169 L HN 0.470 nan 8.230 nan 0.000 0.412 170 T N 3.350 117.919 114.554 0.025 0.000 2.809 170 T HA 0.532 4.882 4.350 -0.000 0.000 0.296 170 T C -0.517 174.217 174.700 0.057 0.000 1.015 170 T CA -0.352 61.772 62.100 0.040 0.000 0.954 170 T CB 0.874 69.767 68.868 0.042 0.000 0.950 170 T HN 0.595 nan 8.240 nan 0.000 0.450 171 S N 2.471 118.210 115.700 0.065 0.000 2.473 171 S HA 0.694 5.164 4.470 -0.000 0.000 0.307 171 S C -0.129 174.451 174.600 -0.032 0.000 1.094 171 S CA -0.715 57.519 58.200 0.057 0.000 1.070 171 S CB 1.477 64.817 63.200 0.233 0.000 1.019 171 S HN 0.642 nan 8.310 nan 0.000 0.480 172 T N 2.392 116.875 114.554 -0.118 0.000 2.824 172 T HA 0.531 4.881 4.350 -0.000 0.000 0.282 172 T C -0.727 173.836 174.700 -0.229 0.000 0.993 172 T CA -0.487 61.533 62.100 -0.133 0.000 0.967 172 T CB 1.317 70.134 68.868 -0.085 0.000 0.960 172 T HN 0.324 nan 8.240 nan 0.000 0.441 173 V N 4.573 124.320 119.914 -0.278 0.000 2.448 173 V HA 0.497 4.617 4.120 -0.000 0.000 0.295 173 V C -0.242 175.546 176.094 -0.510 0.000 1.025 173 V CA -0.741 61.274 62.300 -0.475 0.000 0.859 173 V CB 1.576 33.004 31.823 -0.659 0.000 0.988 173 V HN 0.855 nan 8.190 nan 0.000 0.431 174 M N 5.755 125.043 119.600 -0.520 0.000 2.205 174 M HA 0.550 5.030 4.480 -0.000 0.000 0.344 174 M C -1.249 174.555 176.300 -0.828 0.000 1.085 174 M CA -0.654 54.297 55.300 -0.580 0.000 1.001 174 M CB 1.808 34.279 32.600 -0.214 0.000 1.626 174 M HN 0.437 nan 8.290 nan 0.000 0.442 175 L N 4.429 125.034 121.223 -1.030 0.000 2.356 175 L HA 0.635 4.974 4.340 -0.000 0.000 0.277 175 L C -2.202 174.258 176.870 -0.683 0.000 0.996 175 L CA -0.048 54.329 54.840 -0.771 0.000 0.822 175 L CB 1.260 42.788 42.059 -0.887 0.000 1.256 175 L HN 0.654 nan 8.230 nan 0.000 0.413 176 W N 6.522 127.872 121.300 0.083 0.000 2.619 176 W HA 0.740 5.400 4.660 -0.000 0.000 0.327 176 W C -1.251 175.360 176.519 0.153 0.000 1.027 176 W CA -0.514 56.908 57.345 0.129 0.000 1.233 176 W CB 1.421 30.933 29.460 0.086 0.000 1.370 176 W HN 0.258 nan 8.180 nan 0.000 0.453 177 L N 3.153 124.606 121.223 0.384 0.000 2.388 177 L HA 0.666 5.006 4.340 -0.000 0.000 0.264 177 L C -0.388 176.626 176.870 0.240 0.000 0.998 177 L CA -1.068 53.950 54.840 0.297 0.000 0.817 177 L CB 2.347 44.599 42.059 0.322 0.000 1.338 177 L HN 0.375 nan 8.230 nan 0.000 0.414 178 Q N 1.575 121.485 119.800 0.183 0.000 2.468 178 Q HA 0.523 4.863 4.340 -0.000 0.000 0.263 178 Q C -1.998 174.064 176.000 0.102 0.000 0.979 178 Q CA -0.395 55.490 55.803 0.136 0.000 0.932 178 Q CB 2.870 31.684 28.738 0.128 0.000 1.462 178 Q HN 0.823 nan 8.270 nan 0.000 0.403 179 T N 0.241 114.844 114.554 0.082 0.000 2.889 179 T HA 0.490 4.840 4.350 -0.000 0.000 0.315 179 T C -0.265 174.464 174.700 0.049 0.000 1.291 179 T CA -0.859 61.279 62.100 0.062 0.000 1.028 179 T CB 0.995 69.899 68.868 0.060 0.000 1.235 179 T HN 0.635 nan 8.240 nan 0.000 0.491 180 N N -0.226 118.497 118.700 0.039 0.000 2.328 180 N HA 0.152 4.891 4.740 -0.000 0.000 0.247 180 N C -0.532 174.995 175.510 0.027 0.000 1.165 180 N CA -0.604 52.464 53.050 0.031 0.000 0.873 180 N CB 0.444 38.947 38.487 0.025 0.000 1.125 180 N HN 0.389 nan 8.380 nan 0.000 0.513 181 K N 1.194 121.612 120.400 0.030 0.000 2.466 181 K HA -0.072 4.248 4.320 -0.000 0.000 0.278 181 K C 1.524 178.138 176.600 0.023 0.000 1.048 181 K CA 0.315 56.617 56.287 0.026 0.000 1.088 181 K CB 0.490 33.007 32.500 0.028 0.000 0.884 181 K HN 0.261 nan 8.250 nan 0.000 0.478 182 T N 0.296 114.861 114.554 0.019 0.000 2.849 182 T HA -0.167 4.183 4.350 -0.000 0.000 0.270 182 T C 1.989 176.699 174.700 0.017 0.000 1.066 182 T CA 1.395 63.505 62.100 0.016 0.000 1.130 182 T CB -0.377 68.499 68.868 0.014 0.000 0.864 182 T HN 0.670 nan 8.240 nan 0.000 0.481 183 G N 1.521 110.331 108.800 0.017 0.000 2.505 183 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.220 183 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.220 183 G C 1.592 176.503 174.900 0.019 0.000 1.145 183 G CA 1.293 46.403 45.100 0.017 0.000 0.761 183 G HN 0.906 nan 8.290 nan 0.000 0.571 184 S N -0.777 114.936 115.700 0.022 0.000 2.754 184 S HA 0.522 4.992 4.470 -0.000 0.000 0.247 184 S C 1.278 175.893 174.600 0.025 0.000 1.031 184 S CA 0.589 58.804 58.200 0.025 0.000 1.014 184 S CB 0.310 63.528 63.200 0.030 0.000 0.918 184 S HN 1.533 nan 8.310 nan 0.000 0.519 185 G N 2.298 111.111 108.800 0.022 0.000 2.591 185 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.298 185 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.298 185 G C 0.104 175.019 174.900 0.025 0.000 1.195 185 G CA 0.432 45.544 45.100 0.021 0.000 0.989 185 G HN 1.467 nan 8.290 nan 0.000 0.551 186 T N -1.676 112.893 114.554 0.025 0.000 2.907 186 T HA 0.672 5.022 4.350 -0.000 0.000 0.284 186 T C 0.028 174.750 174.700 0.037 0.000 1.004 186 T CA 0.318 62.437 62.100 0.031 0.000 1.063 186 T CB 1.931 70.816 68.868 0.028 0.000 0.992 186 T HN 1.166 nan 8.240 nan 0.000 0.483 187 M N 3.321 122.949 119.600 0.048 0.000 2.149 187 M HA 0.390 4.869 4.480 -0.000 0.000 0.273 187 M C -1.852 174.493 176.300 0.075 0.000 0.972 187 M CA -0.580 54.754 55.300 0.057 0.000 0.984 187 M CB 1.456 34.092 32.600 0.060 0.000 1.699 187 M HN 0.690 nan 8.290 nan 0.000 0.462 188 N N 5.045 123.790 118.700 0.075 0.000 2.442 188 N HA 0.467 5.207 4.740 -0.000 0.000 0.274 188 N C -2.254 173.315 175.510 0.098 0.000 1.002 188 N CA -0.380 52.732 53.050 0.103 0.000 0.910 188 N CB 1.879 40.425 38.487 0.098 0.000 1.244 188 N HN 0.754 nan 8.380 nan 0.000 0.492 189 L N 3.442 124.743 121.223 0.130 0.000 2.318 189 L HA 0.819 5.159 4.340 -0.000 0.000 0.277 189 L C -0.107 176.847 176.870 0.141 0.000 1.008 189 L CA -0.235 54.646 54.840 0.068 0.000 0.846 189 L CB 1.018 43.120 42.059 0.071 0.000 1.220 189 L HN 0.595 nan 8.230 nan 0.000 0.423 190 G N 1.770 110.613 108.800 0.071 0.000 2.708 190 G HA2 0.822 4.782 3.960 -0.000 0.000 0.289 190 G HA3 0.822 4.782 3.960 -0.000 0.000 0.289 190 G C -0.614 174.170 174.900 -0.192 0.000 1.416 190 G CA -0.222 44.939 45.100 0.101 0.000 0.829 190 G HN 1.131 nan 8.290 nan 0.000 0.480 191 G N -1.072 107.321 108.800 -0.678 0.000 2.270 191 G HA2 0.592 4.552 3.960 -0.000 0.000 0.268 191 G HA3 0.592 4.552 3.960 -0.000 0.000 0.268 191 G C -0.361 174.212 174.900 -0.545 0.000 1.312 191 G CA 0.724 45.533 45.100 -0.486 0.000 1.050 191 G HN 2.356 nan 8.290 nan 0.000 0.474 192 S N -1.483 114.054 115.700 -0.271 0.000 2.588 192 S HA 0.819 5.289 4.470 -0.000 0.000 0.269 192 S C -1.188 173.328 174.600 -0.140 0.000 1.157 192 S CA -0.849 57.205 58.200 -0.243 0.000 0.824 192 S CB 1.881 64.949 63.200 -0.221 0.000 1.126 192 S HN 1.226 nan 8.310 nan 0.000 0.464 193 L N 0.816 121.951 121.223 -0.148 0.000 2.354 193 L HA 0.786 5.126 4.340 -0.000 0.000 0.264 193 L C -0.641 176.176 176.870 -0.089 0.000 1.008 193 L CA -0.638 54.144 54.840 -0.096 0.000 0.819 193 L CB 2.633 44.644 42.059 -0.080 0.000 1.339 193 L HN 0.829 nan 8.230 nan 0.000 0.420 194 T N 1.164 115.686 114.554 -0.052 0.000 2.876 194 T HA 0.657 5.007 4.350 -0.000 0.000 0.289 194 T C -0.576 174.117 174.700 -0.012 0.000 1.014 194 T CA -0.763 61.318 62.100 -0.032 0.000 0.986 194 T CB 2.267 71.123 68.868 -0.020 0.000 1.021 194 T HN 0.471 nan 8.240 nan 0.000 0.458 195 R N 0.989 121.491 120.500 0.004 0.000 2.799 195 R HA 0.560 4.900 4.340 -0.000 0.000 0.270 195 R C -1.209 175.105 176.300 0.024 0.000 1.010 195 R CA -0.930 55.179 56.100 0.015 0.000 0.916 195 R CB 2.309 32.621 30.300 0.021 0.000 1.228 195 R HN 0.538 nan 8.270 nan 0.000 0.469 196 Q N 1.292 121.105 119.800 0.022 0.000 2.321 196 Q HA 0.464 4.804 4.340 -0.000 0.000 0.270 196 Q C -1.172 174.838 176.000 0.017 0.000 1.032 196 Q CA -0.432 55.384 55.803 0.021 0.000 0.784 196 Q CB 2.843 31.593 28.738 0.020 0.000 1.264 196 Q HN 0.320 nan 8.270 nan 0.000 0.448 197 M N 1.496 121.102 119.600 0.010 0.000 2.598 197 M HA 0.426 4.906 4.480 -0.000 0.000 0.317 197 M C -1.110 175.182 176.300 -0.014 0.000 1.179 197 M CA -0.248 55.053 55.300 0.002 0.000 0.936 197 M CB 2.164 34.760 32.600 -0.006 0.000 1.713 197 M HN 0.459 nan 8.290 nan 0.000 0.460 198 E N 2.457 122.652 120.200 -0.009 0.000 2.294 198 E HA 0.437 4.787 4.350 -0.000 0.000 0.272 198 E C -1.784 174.813 176.600 -0.005 0.000 0.896 198 E CA -0.481 55.895 56.400 -0.040 0.000 0.802 198 E CB 1.661 31.384 29.700 0.040 0.000 1.267 198 E HN 0.522 nan 8.360 nan 0.000 0.406 199 K N 2.826 123.179 120.400 -0.079 0.000 2.527 199 K HA 0.315 4.635 4.320 -0.000 0.000 0.260 199 K C -1.551 175.126 176.600 0.129 0.000 0.937 199 K CA -0.729 55.588 56.287 0.051 0.000 0.826 199 K CB 1.546 34.067 32.500 0.036 0.000 1.359 199 K HN 0.391 nan 8.250 nan 0.000 0.434 200 D N 2.139 122.675 120.400 0.227 0.000 2.193 200 D HA 0.302 4.942 4.640 -0.000 0.000 0.249 200 D C -0.802 175.615 176.300 0.194 0.000 1.034 200 D CA -0.057 54.092 54.000 0.247 0.000 0.902 200 D CB 1.930 42.849 40.800 0.197 0.000 1.182 200 D HN 0.433 nan 8.370 nan 0.000 0.436 201 E N -0.343 119.996 120.200 0.231 0.000 2.412 201 E HA 0.215 4.565 4.350 -0.000 0.000 0.279 201 E C -1.162 175.528 176.600 0.149 0.000 0.984 201 E CA -0.650 55.854 56.400 0.172 0.000 0.788 201 E CB 1.905 31.690 29.700 0.141 0.000 1.277 201 E HN 0.138 nan 8.360 nan 0.000 0.455 202 T N 1.061 115.664 114.554 0.083 0.000 2.888 202 T HA 0.157 4.507 4.350 -0.000 0.000 0.301 202 T C -0.250 174.474 174.700 0.040 0.000 1.001 202 T CA -0.167 61.963 62.100 0.050 0.000 1.147 202 T CB 0.244 69.128 68.868 0.026 0.000 0.931 202 T HN 0.111 nan 8.240 nan 0.000 0.541 203 V N 4.681 124.601 119.914 0.011 0.000 2.259 203 V HA 0.345 4.465 4.120 -0.000 0.000 0.267 203 V C 0.645 176.707 176.094 -0.054 0.000 1.051 203 V CA -0.643 61.622 62.300 -0.058 0.000 0.830 203 V CB 0.054 31.791 31.823 -0.144 0.000 1.080 203 V HN 1.068 nan 8.190 nan 0.000 0.467 204 S N 1.852 117.527 115.700 -0.041 0.000 2.667 204 S HA 0.470 4.940 4.470 -0.000 0.000 0.292 204 S C 0.536 175.117 174.600 -0.033 0.000 1.108 204 S CA -0.417 57.766 58.200 -0.029 0.000 0.992 204 S CB 1.542 64.732 63.200 -0.016 0.000 1.269 204 S HN 0.400 nan 8.310 nan 0.000 0.528 205 D N 0.654 121.042 120.400 -0.020 0.000 2.216 205 D HA 0.087 4.727 4.640 -0.000 0.000 0.208 205 D C 2.179 178.470 176.300 -0.014 0.000 0.960 205 D CA 1.419 55.410 54.000 -0.016 0.000 0.861 205 D CB -0.187 40.607 40.800 -0.010 0.000 0.985 205 D HN 0.568 nan 8.370 nan 0.000 0.493 206 S N -1.316 114.376 115.700 -0.013 0.000 2.489 206 S HA 0.026 4.496 4.470 -0.000 0.000 0.228 206 S C 1.165 175.756 174.600 -0.015 0.000 0.995 206 S CA 0.083 58.276 58.200 -0.012 0.000 0.934 206 S CB 0.174 63.368 63.200 -0.009 0.000 0.771 206 S HN 0.002 nan 8.310 nan 0.000 0.522 207 S N 3.185 118.874 115.700 -0.019 0.000 2.216 207 S HA 0.462 4.932 4.470 -0.000 0.000 0.156 207 S C -2.627 171.953 174.600 -0.033 0.000 1.665 207 S CA -1.536 56.650 58.200 -0.022 0.000 1.262 207 S CB 0.784 63.973 63.200 -0.018 0.000 1.207 207 S HN 0.268 nan 8.310 nan 0.000 0.427 208 P HA 0.244 nan 4.420 nan 0.000 0.318 208 P C 0.698 177.993 177.300 -0.008 0.000 1.309 208 P CA -0.157 62.915 63.100 -0.048 0.000 0.736 208 P CB 0.567 32.265 31.700 -0.003 0.000 1.440 209 H N -0.881 118.266 119.070 0.128 0.000 2.307 209 H HA 0.031 4.587 4.556 -0.000 0.000 0.303 209 H C 2.106 177.508 175.328 0.122 0.000 1.073 209 H CA 1.410 57.581 56.048 0.206 0.000 1.338 209 H CB -0.759 29.203 29.762 0.335 0.000 1.389 209 H HN 0.229 nan 8.280 nan 0.000 0.503 210 I N 0.708 121.419 120.570 0.235 0.000 2.194 210 I HA -0.292 3.878 4.170 -0.000 0.000 0.246 210 I C 2.769 178.899 176.117 0.022 0.000 1.093 210 I CA 1.113 62.497 61.300 0.140 0.000 1.355 210 I CB -0.321 37.737 38.000 0.097 0.000 1.046 210 I HN 0.168 nan 8.210 nan 0.000 0.413 211 A N 0.860 123.678 122.820 -0.003 0.000 1.902 211 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 211 A C 2.060 179.592 177.584 -0.088 0.000 1.181 211 A CA 2.083 54.087 52.037 -0.055 0.000 0.623 211 A CB -0.648 18.329 19.000 -0.038 0.000 0.818 211 A HN 0.409 nan 8.150 nan 0.000 0.443 212 N N 0.096 118.736 118.700 -0.100 0.000 2.142 212 N HA -0.062 4.678 4.740 -0.000 0.000 0.186 212 N C 1.618 176.905 175.510 -0.371 0.000 1.023 212 N CA 1.507 54.402 53.050 -0.259 0.000 0.852 212 N CB -0.457 37.816 38.487 -0.357 0.000 0.998 212 N HN 0.575 nan 8.380 nan 0.000 0.424 213 I N 0.446 120.858 120.570 -0.264 0.000 2.179 213 I HA -0.157 4.013 4.170 -0.000 0.000 0.242 213 I C 2.449 178.537 176.117 -0.048 0.000 1.088 213 I CA 1.246 62.448 61.300 -0.164 0.000 1.357 213 I CB -0.827 37.194 38.000 0.035 0.000 1.051 213 I HN 0.132 nan 8.210 nan 0.000 0.409 214 G N 0.894 109.679 108.800 -0.026 0.000 2.529 214 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.219 214 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.219 214 G C 1.805 176.626 174.900 -0.132 0.000 1.177 214 G CA 0.841 45.843 45.100 -0.164 0.000 0.773 214 G HN 0.286 nan 8.290 nan 0.000 0.573 215 R N -0.416 120.018 120.500 -0.110 0.000 2.091 215 R HA 0.013 4.353 4.340 -0.000 0.000 0.238 215 R C 2.728 178.981 176.300 -0.079 0.000 1.136 215 R CA 1.125 57.182 56.100 -0.071 0.000 0.959 215 R CB -0.488 29.768 30.300 -0.073 0.000 0.856 215 R HN 0.352 nan 8.270 nan 0.000 0.437 216 L N 0.019 121.167 121.223 -0.125 0.000 2.017 216 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 216 L C 2.360 179.158 176.870 -0.120 0.000 1.073 216 L CA 1.128 55.895 54.840 -0.122 0.000 0.745 216 L CB -0.292 41.667 42.059 -0.167 0.000 0.894 216 L HN 0.045 nan 8.230 nan 0.000 0.432 217 V N -0.221 119.591 119.914 -0.170 0.000 2.261 217 V HA -0.347 3.773 4.120 -0.000 0.000 0.246 217 V C 2.424 178.399 176.094 -0.198 0.000 1.047 217 V CA 2.172 64.281 62.300 -0.318 0.000 1.015 217 V CB -0.581 30.995 31.823 -0.411 0.000 0.642 217 V HN 0.544 nan 8.190 nan 0.000 0.446 218 E N 0.123 120.270 120.200 -0.088 0.000 2.086 218 E HA -0.338 4.012 4.350 -0.000 0.000 0.200 218 E C 1.829 178.437 176.600 0.013 0.000 1.012 218 E CA 2.163 58.603 56.400 0.066 0.000 0.812 218 E CB -0.184 29.626 29.700 0.183 0.000 0.743 218 E HN 0.653 nan 8.360 nan 0.000 0.453 219 D N -0.406 119.997 120.400 0.004 0.000 2.097 219 D HA -0.168 4.472 4.640 -0.000 0.000 0.195 219 D C 1.856 178.168 176.300 0.021 0.000 0.989 219 D CA 1.443 55.451 54.000 0.013 0.000 0.827 219 D CB -0.135 40.666 40.800 0.001 0.000 0.966 219 D HN 0.198 nan 8.370 nan 0.000 0.456 220 M N 0.415 120.023 119.600 0.013 0.000 2.132 220 M HA -0.103 4.377 4.480 -0.000 0.000 0.263 220 M C 1.819 178.184 176.300 0.107 0.000 1.065 220 M CA 1.633 56.965 55.300 0.052 0.000 1.122 220 M CB -0.099 32.534 32.600 0.055 0.000 1.365 220 M HN -0.069 nan 8.290 nan 0.000 0.411 221 E N -0.574 119.701 120.200 0.124 0.000 2.106 221 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 221 E C 1.552 178.230 176.600 0.130 0.000 0.984 221 E CA 1.168 57.703 56.400 0.224 0.000 0.806 221 E CB 0.003 29.877 29.700 0.290 0.000 0.750 221 E HN 0.545 nan 8.360 nan 0.000 0.458 222 N N 0.560 119.281 118.700 0.034 0.000 2.188 222 N HA -0.136 4.604 4.740 -0.000 0.000 0.184 222 N C 1.498 177.048 175.510 0.066 0.000 1.018 222 N CA 0.925 53.995 53.050 0.033 0.000 0.858 222 N CB -0.076 38.431 38.487 0.033 0.000 0.989 222 N HN 0.070 nan 8.380 nan 0.000 0.426 223 K N 0.307 120.746 120.400 0.065 0.000 2.167 223 K HA 0.150 4.470 4.320 -0.000 0.000 0.203 223 K C 1.846 178.485 176.600 0.065 0.000 1.052 223 K CA 0.476 56.798 56.287 0.058 0.000 0.956 223 K CB 0.113 32.641 32.500 0.046 0.000 0.735 223 K HN 0.074 nan 8.250 nan 0.000 0.451 224 I N 0.158 120.780 120.570 0.087 0.000 2.277 224 I HA -0.200 3.970 4.170 -0.000 0.000 0.243 224 I C 2.509 178.680 176.117 0.090 0.000 1.094 224 I CA 0.679 62.021 61.300 0.070 0.000 1.393 224 I CB -0.218 37.820 38.000 0.064 0.000 1.078 224 I HN 0.148 nan 8.210 nan 0.000 0.417 225 R N 0.440 121.057 120.500 0.196 0.000 2.153 225 R HA -0.239 4.101 4.340 -0.000 0.000 0.252 225 R C 2.430 178.815 176.300 0.142 0.000 1.158 225 R CA 2.058 58.315 56.100 0.261 0.000 0.975 225 R CB -0.264 30.173 30.300 0.229 0.000 0.871 225 R HN 0.269 nan 8.270 nan 0.000 0.450 226 S N -0.816 114.943 115.700 0.099 0.000 2.335 226 S HA -0.120 4.350 4.470 -0.000 0.000 0.216 226 S C 1.878 176.515 174.600 0.061 0.000 1.032 226 S CA 2.009 60.255 58.200 0.077 0.000 1.000 226 S CB -0.318 62.919 63.200 0.061 0.000 0.928 226 S HN 0.658 nan 8.310 nan 0.000 0.434 227 T N 1.805 116.384 114.554 0.042 0.000 2.759 227 T HA -0.079 4.271 4.350 -0.000 0.000 0.269 227 T C 1.851 176.558 174.700 0.010 0.000 1.042 227 T CA 1.352 63.467 62.100 0.025 0.000 1.140 227 T CB -0.773 68.103 68.868 0.015 0.000 0.864 227 T HN 0.293 nan 8.240 nan 0.000 0.455 228 L N 1.790 123.000 121.223 -0.021 0.000 1.970 228 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 228 L C 3.107 179.917 176.870 -0.101 0.000 1.071 228 L CA 2.022 56.796 54.840 -0.110 0.000 0.751 228 L CB -0.806 41.107 42.059 -0.242 0.000 0.889 228 L HN 0.439 nan 8.230 nan 0.000 0.432 229 N N -0.024 118.680 118.700 0.007 0.000 2.094 229 N HA -0.300 4.440 4.740 -0.000 0.000 0.191 229 N C 1.823 177.423 175.510 0.150 0.000 1.023 229 N CA 1.935 55.085 53.050 0.166 0.000 0.857 229 N CB -0.050 38.591 38.487 0.256 0.000 1.013 229 N HN 0.445 nan 8.380 nan 0.000 0.426 230 E N -0.259 119.995 120.200 0.091 0.000 2.107 230 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 230 E C 1.961 178.588 176.600 0.045 0.000 0.982 230 E CA 0.462 56.910 56.400 0.079 0.000 0.809 230 E CB 0.176 29.910 29.700 0.057 0.000 0.756 230 E HN 0.339 nan 8.360 nan 0.000 0.459 231 I N 0.230 120.813 120.570 0.022 0.000 2.296 231 I HA -0.186 3.984 4.170 -0.000 0.000 0.242 231 I C 2.079 178.162 176.117 -0.057 0.000 1.087 231 I CA 1.075 62.371 61.300 -0.006 0.000 1.393 231 I CB -1.419 36.583 38.000 0.004 0.000 1.093 231 I HN 0.181 nan 8.210 nan 0.000 0.421 232 Y N 0.461 120.549 120.300 -0.354 0.000 2.089 232 Y HA -0.259 4.291 4.550 -0.000 0.000 0.282 232 Y C 2.354 177.983 175.900 -0.453 0.000 1.139 232 Y CA 1.812 59.573 58.100 -0.565 0.000 1.123 232 Y CB -0.311 37.500 38.460 -1.082 0.000 0.980 232 Y HN 0.016 nan 8.280 nan 0.000 0.493 233 F N -1.939 118.117 119.950 0.176 0.000 2.746 233 F HA 0.252 4.779 4.527 -0.000 0.000 0.297 233 F C 1.852 177.689 175.800 0.063 0.000 1.113 233 F CA 0.381 58.443 58.000 0.103 0.000 1.367 233 F CB -0.787 38.270 39.000 0.096 0.000 1.111 233 F HN -0.059 nan 8.300 nan 0.000 0.590 234 G N 0.024 108.923 108.800 0.166 0.000 2.726 234 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.221 234 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.221 234 G C 1.526 176.456 174.900 0.050 0.000 1.327 234 G CA 0.164 45.325 45.100 0.101 0.000 0.884 234 G HN 0.048 nan 8.290 nan 0.000 0.581 235 K N 0.529 120.939 120.400 0.017 0.000 1.991 235 K HA -0.109 4.211 4.320 -0.000 0.000 0.212 235 K C 2.814 179.399 176.600 -0.025 0.000 1.049 235 K CA 2.410 58.692 56.287 -0.008 0.000 0.932 235 K CB -0.948 31.538 32.500 -0.024 0.000 0.717 235 K HN 0.396 nan 8.250 nan 0.000 0.441 236 T N -1.132 113.387 114.554 -0.059 0.000 2.803 236 T HA -0.185 4.165 4.350 -0.000 0.000 0.269 236 T C 1.941 176.624 174.700 -0.029 0.000 1.052 236 T CA 1.615 63.670 62.100 -0.075 0.000 1.136 236 T CB -0.256 68.522 68.868 -0.150 0.000 0.864 236 T HN 0.295 nan 8.240 nan 0.000 0.467 237 K N 0.818 121.222 120.400 0.007 0.000 2.057 237 K HA -0.130 4.190 4.320 -0.000 0.000 0.206 237 K C 1.784 178.398 176.600 0.023 0.000 1.050 237 K CA 1.625 57.932 56.287 0.034 0.000 0.935 237 K CB -0.208 32.337 32.500 0.074 0.000 0.715 237 K HN 0.260 nan 8.250 nan 0.000 0.439 238 D N 0.889 121.301 120.400 0.019 0.000 2.144 238 D HA -0.127 4.513 4.640 -0.000 0.000 0.200 238 D C 1.854 178.157 176.300 0.005 0.000 0.978 238 D CA 0.969 54.978 54.000 0.014 0.000 0.833 238 D CB -0.107 40.701 40.800 0.013 0.000 0.961 238 D HN 0.260 nan 8.370 nan 0.000 0.470 239 I N 0.315 120.882 120.570 -0.004 0.000 2.127 239 I HA -0.268 3.901 4.170 -0.000 0.000 0.241 239 I C 2.383 178.498 176.117 -0.005 0.000 1.075 239 I CA 0.720 62.014 61.300 -0.010 0.000 1.334 239 I CB -0.336 37.651 38.000 -0.022 0.000 1.040 239 I HN -0.093 nan 8.210 nan 0.000 0.405 240 V N 1.218 121.131 119.914 -0.002 0.000 2.252 240 V HA -0.315 3.805 4.120 -0.000 0.000 0.249 240 V C 2.100 178.199 176.094 0.007 0.000 1.056 240 V CA 2.164 64.466 62.300 0.003 0.000 1.022 240 V CB -0.895 30.933 31.823 0.009 0.000 0.641 240 V HN 0.475 nan 8.190 nan 0.000 0.445 241 N N 0.749 119.455 118.700 0.011 0.000 2.364 241 N HA -0.087 4.653 4.740 -0.000 0.000 0.183 241 N C 1.689 177.204 175.510 0.009 0.000 1.022 241 N CA 1.386 54.444 53.050 0.012 0.000 0.883 241 N CB -0.347 38.149 38.487 0.016 0.000 0.965 241 N HN 0.577 nan 8.380 nan 0.000 0.438 242 G N -0.350 108.453 108.800 0.006 0.000 2.985 242 G HA2 0.068 4.027 3.960 -0.000 0.000 0.209 242 G HA3 0.068 4.027 3.960 -0.000 0.000 0.209 242 G C 1.470 176.371 174.900 0.003 0.000 1.165 242 G CA -0.088 45.014 45.100 0.003 0.000 0.776 242 G HN 0.205 nan 8.290 nan 0.000 0.541 243 L N -1.342 119.882 121.223 0.003 0.000 2.298 243 L HA 0.377 4.716 4.340 -0.000 0.000 0.209 243 L C 1.323 178.196 176.870 0.005 0.000 1.084 243 L CA 0.273 55.115 54.840 0.003 0.000 0.816 243 L CB 0.253 42.313 42.059 0.002 0.000 0.967 243 L HN 0.041 nan 8.230 nan 0.000 0.460 244 R N -0.601 119.903 120.500 0.007 0.000 2.604 244 R HA 0.379 4.719 4.340 -0.000 0.000 0.270 244 R C -1.473 174.833 176.300 0.010 0.000 1.052 244 R CA -0.263 55.842 56.100 0.008 0.000 0.902 244 R CB 2.241 32.546 30.300 0.009 0.000 1.233 244 R HN -0.144 nan 8.270 nan 0.000 0.455 245 S N 3.609 119.315 115.700 0.010 0.000 2.519 245 S HA 0.353 4.823 4.470 -0.000 0.000 0.309 245 S C 1.189 175.796 174.600 0.011 0.000 1.100 245 S CA -0.784 57.422 58.200 0.011 0.000 1.059 245 S CB 1.102 64.308 63.200 0.011 0.000 1.008 245 S HN 0.635 nan 8.310 nan 0.000 0.478 246 I N 2.229 122.806 120.570 0.012 0.000 2.163 246 I HA -0.059 4.110 4.170 -0.000 0.000 0.240 246 I C 0.439 176.562 176.117 0.011 0.000 1.081 246 I CA 0.813 62.120 61.300 0.011 0.000 1.353 246 I CB -0.115 37.892 38.000 0.011 0.000 1.054 246 I HN 0.549 nan 8.210 nan 0.000 0.407 247 D N 2.106 122.513 120.400 0.011 0.000 2.389 247 D HA 0.247 4.886 4.640 -0.000 0.000 0.247 247 D C 0.072 176.378 176.300 0.011 0.000 1.128 247 D CA 0.118 54.124 54.000 0.011 0.000 0.884 247 D CB 0.947 41.754 40.800 0.011 0.000 1.194 247 D HN 0.141 nan 8.370 nan 0.000 0.441 248 A N 3.074 125.901 122.820 0.011 0.000 2.524 248 A HA 0.091 4.410 4.320 -0.000 0.000 0.250 248 A C 0.676 178.268 177.584 0.014 0.000 1.078 248 A CA -0.250 51.794 52.037 0.012 0.000 0.761 248 A CB -0.256 18.751 19.000 0.010 0.000 1.012 248 A HN 0.604 nan 8.150 nan 0.000 0.500 249 I N 5.207 125.786 120.570 0.015 0.000 2.742 249 I HA 0.027 4.197 4.170 -0.000 0.000 0.287 249 I C -1.429 174.702 176.117 0.022 0.000 1.186 249 I CA -0.625 60.687 61.300 0.018 0.000 1.417 249 I CB 0.481 38.493 38.000 0.019 0.000 1.377 249 I HN 0.519 nan 8.210 nan 0.000 0.556 250 P HA 0.075 nan 4.420 nan 0.000 0.271 250 P C -0.378 176.947 177.300 0.042 0.000 1.220 250 P CA -0.262 62.855 63.100 0.029 0.000 0.768 250 P CB 0.795 32.511 31.700 0.027 0.000 0.848 251 D N 0.931 121.358 120.400 0.045 0.000 2.309 251 D HA -0.160 4.480 4.640 -0.000 0.000 0.212 251 D C 1.625 177.996 176.300 0.117 0.000 0.968 251 D CA 0.865 54.903 54.000 0.063 0.000 0.882 251 D CB -0.425 40.397 40.800 0.036 0.000 0.918 251 D HN 0.489 nan 8.370 nan 0.000 0.503 252 N N 0.585 119.346 118.700 0.103 0.000 2.080 252 N HA -0.181 4.558 4.740 -0.000 0.000 0.189 252 N C 1.515 177.074 175.510 0.082 0.000 1.036 252 N CA 0.999 54.122 53.050 0.121 0.000 0.846 252 N CB 0.130 38.661 38.487 0.073 0.000 1.015 252 N HN 0.210 nan 8.380 nan 0.000 0.423 253 Q N 0.485 120.315 119.800 0.050 0.000 2.137 253 Q HA -0.006 4.334 4.340 -0.000 0.000 0.198 253 Q C 2.047 178.069 176.000 0.037 0.000 0.960 253 Q CA 0.953 56.770 55.803 0.023 0.000 0.847 253 Q CB 0.090 28.837 28.738 0.016 0.000 0.915 253 Q HN 0.279 nan 8.270 nan 0.000 0.448 254 K N -0.176 120.261 120.400 0.061 0.000 2.107 254 K HA -0.261 4.058 4.320 -0.000 0.000 0.211 254 K C 1.974 178.648 176.600 0.123 0.000 1.049 254 K CA 1.861 58.193 56.287 0.075 0.000 0.927 254 K CB -0.210 32.334 32.500 0.074 0.000 0.714 254 K HN 0.239 nan 8.250 nan 0.000 0.452 255 Y N 1.012 121.313 120.300 0.002 0.000 2.269 255 Y HA -0.005 4.545 4.550 -0.000 0.000 0.294 255 Y C 1.764 177.666 175.900 0.002 0.000 1.120 255 Y CA 1.171 59.272 58.100 0.002 0.000 1.159 255 Y CB -0.121 38.340 38.460 0.002 0.000 1.024 255 Y HN -0.167 nan 8.280 nan 0.000 0.532 256 K N 0.260 120.523 120.400 -0.228 0.000 2.160 256 K HA -0.251 4.069 4.320 -0.000 0.000 0.206 256 K C 2.316 178.837 176.600 -0.131 0.000 1.047 256 K CA 1.821 57.950 56.287 -0.264 0.000 0.930 256 K CB -0.150 32.253 32.500 -0.163 0.000 0.720 256 K HN 0.466 nan 8.250 nan 0.000 0.450 257 Q N 0.103 119.873 119.800 -0.050 0.000 2.123 257 Q HA -0.085 4.255 4.340 -0.000 0.000 0.199 257 Q C 1.955 177.952 176.000 -0.004 0.000 0.966 257 Q CA 0.938 56.730 55.803 -0.019 0.000 0.845 257 Q CB 0.127 28.868 28.738 0.005 0.000 0.907 257 Q HN 0.305 nan 8.270 nan 0.000 0.439 258 L N 0.358 121.597 121.223 0.026 0.000 2.141 258 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 258 L C 2.473 179.359 176.870 0.025 0.000 1.094 258 L CA 1.052 55.923 54.840 0.052 0.000 0.763 258 L CB -0.218 41.914 42.059 0.122 0.000 0.908 258 L HN 0.244 nan 8.230 nan 0.000 0.437 259 Q N -0.144 119.638 119.800 -0.030 0.000 2.096 259 Q HA -0.271 4.069 4.340 -0.000 0.000 0.204 259 Q C 2.293 178.270 176.000 -0.040 0.000 0.982 259 Q CA 2.129 57.894 55.803 -0.063 0.000 0.850 259 Q CB -0.158 28.470 28.738 -0.183 0.000 0.901 259 Q HN 0.565 nan 8.270 nan 0.000 0.422 260 R N 0.206 120.681 120.500 -0.042 0.000 2.112 260 R HA -0.009 4.331 4.340 -0.000 0.000 0.216 260 R C 1.678 177.971 176.300 -0.013 0.000 1.080 260 R CA 0.951 57.034 56.100 -0.029 0.000 0.996 260 R CB -0.169 30.111 30.300 -0.033 0.000 0.902 260 R HN 0.139 nan 8.270 nan 0.000 0.449 261 E N 0.922 121.118 120.200 -0.006 0.000 2.058 261 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 261 E C 1.959 178.562 176.600 0.005 0.000 0.997 261 E CA 1.557 57.958 56.400 0.002 0.000 0.801 261 E CB -0.099 29.606 29.700 0.009 0.000 0.746 261 E HN 0.264 nan 8.360 nan 0.000 0.450 262 L N 0.689 121.917 121.223 0.009 0.000 2.046 262 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 262 L C 2.244 179.118 176.870 0.006 0.000 1.077 262 L CA 1.540 56.387 54.840 0.012 0.000 0.747 262 L CB -0.292 41.779 42.059 0.020 0.000 0.896 262 L HN -0.037 nan 8.230 nan 0.000 0.432 263 S N -0.347 115.354 115.700 0.001 0.000 2.372 263 S HA -0.212 4.258 4.470 -0.000 0.000 0.227 263 S C 1.087 175.686 174.600 -0.002 0.000 1.044 263 S CA 1.188 59.387 58.200 -0.002 0.000 1.050 263 S CB -0.491 62.704 63.200 -0.009 0.000 0.901 263 S HN 0.543 nan 8.310 nan 0.000 0.447 264 Q N 1.475 121.274 119.800 -0.002 0.000 3.151 264 Q HA 0.176 4.516 4.340 -0.000 0.000 0.277 264 Q C -0.427 175.573 176.000 0.001 0.000 1.343 264 Q CA 0.058 55.860 55.803 -0.001 0.000 0.925 264 Q CB -0.896 27.841 28.738 -0.002 0.000 1.771 264 Q HN 0.271 nan 8.270 nan 0.000 0.514 265 V N 2.441 122.356 119.914 0.001 0.000 2.304 265 V HA 0.137 4.257 4.120 -0.000 0.000 0.262 265 V C 0.509 176.603 176.094 0.001 0.000 1.061 265 V CA -0.255 62.047 62.300 0.002 0.000 0.872 265 V CB -0.549 31.276 31.823 0.004 0.000 1.077 265 V HN 0.700 nan 8.190 nan 0.000 0.480 266 L N 0.000 121.224 121.223 0.001 0.000 2.949 266 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 266 L CA 0.000 54.840 54.840 0.000 0.000 0.813 266 L CB 0.000 42.059 42.059 0.001 0.000 0.961 266 L HN 0.000 nan 8.230 nan 0.000 0.502