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 3ckr_1_A DATA FIRST_RESID -6 DATA SEQUENCE KKGSFVXEMV DNLRGKSGQG YYVEMTVGSP PQTLNILVDT GSSNFAVGAA DATA SEQUENCE PHPFLHRYYQ RQLSSTYRDL RKGVYVPYTQ GKWEGELGTD LVSIPHGPNV DATA SEQUENCE TVRANIAAIT ESDKFFINGS NWEGILGLAY AEIARPDDSL EPFFDSLVKQ DATA SEQUENCE THVPNLFSLQ LcGAGXXXXX XXXXASVGGS MIIGGIDHSL YTGSLWYTPI DATA SEQUENCE RREWYYEVII VRVEINGQDL KMDcKEYNYD KSIVDSGTTN LRLPKKVFEA DATA SEQUENCE AVKSIKAASS TEKFPDGFWL GEQLVcWQAG TTPWNIFPVI SLYLMGEVTN DATA SEQUENCE QSFRITILPQ QYLRPVEXXX XSQDDcYKFA ISQSSTGTVM GAVIMEGFYV DATA SEQUENCE VFDRARKRIG FAVSAcHVHD EFRTAAVEGP FVTLDMEDcG YNI 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 -6 K HA 0.000 nan 4.320 nan 0.000 0.191 -6 K C 0.000 176.605 176.600 0.008 0.000 0.988 -6 K CA 0.000 56.305 56.287 0.030 0.000 0.838 -6 K CB 0.000 32.534 32.500 0.057 0.000 1.064 -5 K N 0.812 121.198 120.400 -0.023 0.000 2.511 -5 K HA 0.225 4.582 4.320 0.061 0.000 0.280 -5 K C 0.969 177.474 176.600 -0.159 0.000 1.008 -5 K CA 1.492 57.666 56.287 -0.187 0.000 1.050 -5 K CB 0.291 32.585 32.500 -0.343 0.000 0.889 -5 K HN 0.841 nan 8.250 nan 0.000 0.484 -4 G N 1.719 110.413 108.800 -0.177 0.000 3.695 -4 G HA2 0.032 4.028 3.960 0.061 0.000 0.277 -4 G HA3 0.032 4.028 3.960 0.061 0.000 0.277 -4 G C -0.532 174.387 174.900 0.032 0.000 1.001 -4 G CA -0.184 44.946 45.100 0.049 0.000 0.837 -4 G HN 0.497 nan 8.290 nan 0.000 0.492 -3 S N 0.354 115.897 115.700 -0.261 0.000 2.620 -3 S HA 0.501 5.007 4.470 0.061 0.000 0.244 -3 S C -1.029 173.398 174.600 -0.289 0.000 1.192 -3 S CA -0.617 57.509 58.200 -0.123 0.000 1.148 -3 S CB -0.150 62.994 63.200 -0.094 0.000 1.106 -3 S HN 0.083 nan 8.310 nan 0.000 0.474 -2 F N 4.134 124.118 119.950 0.058 0.000 2.660 -2 F HA 0.327 4.890 4.527 0.060 0.000 0.342 -2 F C 1.065 176.894 175.800 0.049 0.000 1.195 -2 F CA -0.596 57.442 58.000 0.063 0.000 1.300 -2 F CB -0.418 38.635 39.000 0.089 0.000 1.616 -2 F HN 0.256 nan 8.300 nan 0.000 0.592 2 M N 1.546 121.247 119.600 0.169 0.000 2.556 2 M HA 0.170 4.686 4.480 0.061 0.000 0.245 2 M C 0.714 177.075 176.300 0.102 0.000 1.128 2 M CA 0.323 55.714 55.300 0.152 0.000 1.069 2 M CB 0.532 33.237 32.600 0.176 0.000 1.469 2 M HN -0.212 nan 8.290 nan 0.000 0.494 3 V N 2.193 122.160 119.914 0.088 0.000 2.715 3 V HA -0.042 4.114 4.120 0.061 0.000 0.299 3 V C 0.832 176.928 176.094 0.003 0.000 1.054 3 V CA 0.520 62.850 62.300 0.050 0.000 1.077 3 V CB 0.873 32.723 31.823 0.045 0.000 0.972 3 V HN 0.527 nan 8.190 nan 0.000 0.484 4 D N 3.076 123.475 120.400 -0.003 0.000 2.983 4 D HA -0.209 4.467 4.640 0.061 0.000 0.225 4 D C 1.290 177.563 176.300 -0.045 0.000 1.174 4 D CA 1.194 55.180 54.000 -0.023 0.000 0.831 4 D CB -0.788 39.990 40.800 -0.035 0.000 1.104 4 D HN 0.878 nan 8.370 nan 0.000 0.421 5 N N 0.210 118.898 118.700 -0.021 0.000 2.515 5 N HA -0.089 4.688 4.740 0.061 0.000 0.185 5 N C 0.675 176.212 175.510 0.044 0.000 1.109 5 N CA 0.324 53.373 53.050 -0.001 0.000 0.903 5 N CB -0.055 38.481 38.487 0.081 0.000 0.969 5 N HN 0.418 nan 8.380 nan 0.000 0.450 6 L N 0.686 121.918 121.223 0.016 0.000 2.331 6 L HA 0.512 4.888 4.340 0.061 0.000 0.275 6 L C 0.354 177.192 176.870 -0.053 0.000 1.022 6 L CA -0.842 53.999 54.840 0.002 0.000 0.812 6 L CB 1.618 43.683 42.059 0.011 0.000 1.257 6 L HN -0.060 nan 8.230 nan 0.000 0.435 7 R N 0.989 121.341 120.500 -0.246 0.000 2.867 7 R HA 0.857 5.234 4.340 0.061 0.000 0.268 7 R C -0.678 175.172 176.300 -0.750 0.000 1.014 7 R CA -0.944 54.895 56.100 -0.435 0.000 0.946 7 R CB 2.224 32.238 30.300 -0.477 0.000 1.208 7 R HN 0.818 nan 8.270 nan 0.000 0.477 8 G N 0.512 108.996 108.800 -0.527 0.000 2.616 8 G HA2 0.273 4.269 3.960 0.061 0.000 0.294 8 G HA3 0.273 4.269 3.960 0.061 0.000 0.294 8 G C -1.704 173.068 174.900 -0.213 0.000 1.489 8 G CA -0.613 44.214 45.100 -0.454 0.000 0.836 8 G HN 0.264 nan 8.290 nan 0.000 0.527 9 K N 1.382 121.736 120.400 -0.076 0.000 2.389 9 K HA 0.515 4.871 4.320 0.061 0.000 0.261 9 K C 0.655 177.216 176.600 -0.065 0.000 1.014 9 K CA -0.361 55.913 56.287 -0.023 0.000 0.920 9 K CB 1.097 33.635 32.500 0.063 0.000 1.149 9 K HN 0.653 nan 8.250 nan 0.000 0.444 10 S N 2.599 118.243 115.700 -0.094 0.000 3.082 10 S HA -0.147 4.359 4.470 0.061 0.000 0.371 10 S C 1.293 175.866 174.600 -0.046 0.000 1.191 10 S CA 1.947 60.098 58.200 -0.083 0.000 0.962 10 S CB -0.294 62.884 63.200 -0.036 0.000 0.652 10 S HN 1.011 nan 8.310 nan 0.000 0.476 11 G N 3.878 112.654 108.800 -0.041 0.000 2.228 11 G HA2 -0.321 3.675 3.960 0.061 0.000 0.270 11 G HA3 -0.321 3.675 3.960 0.061 0.000 0.270 11 G C 0.501 175.415 174.900 0.023 0.000 0.976 11 G CA 0.982 46.082 45.100 -0.000 0.000 0.636 11 G HN 0.807 nan 8.290 nan 0.000 0.542 12 Q N -0.135 119.680 119.800 0.025 0.000 2.194 12 Q HA 0.465 4.841 4.340 0.061 0.000 0.214 12 Q C 1.140 177.250 176.000 0.183 0.000 0.838 12 Q CA 0.256 56.146 55.803 0.146 0.000 0.972 12 Q CB 1.134 29.978 28.738 0.177 0.000 1.131 12 Q HN 1.612 nan 8.270 nan 0.000 0.498 13 G N 0.730 109.508 108.800 -0.037 0.000 2.746 13 G HA2 -0.249 3.747 3.960 0.061 0.000 0.685 13 G HA3 -0.249 3.747 3.960 0.061 0.000 0.685 13 G C -1.269 173.466 174.900 -0.276 0.000 1.350 13 G CA -0.964 44.058 45.100 -0.130 0.000 0.837 13 G HN 0.170 nan 8.290 nan 0.000 0.564 14 Y N 0.188 120.428 120.300 -0.099 0.000 2.360 14 Y HA 0.674 5.260 4.550 0.060 0.000 0.337 14 Y C 0.619 176.444 175.900 -0.125 0.000 1.039 14 Y CA -0.268 57.740 58.100 -0.152 0.000 1.109 14 Y CB 1.705 40.093 38.460 -0.120 0.000 1.201 14 Y HN 0.827 nan 8.280 nan 0.000 0.458 15 Y N 0.083 120.410 120.300 0.045 0.000 2.545 15 Y HA 0.836 5.424 4.550 0.062 0.000 0.348 15 Y C -1.625 174.294 175.900 0.032 0.000 1.002 15 Y CA -1.904 56.183 58.100 -0.022 0.000 1.039 15 Y CB 0.620 39.072 38.460 -0.014 0.000 1.271 15 Y HN 0.448 nan 8.280 nan 0.000 0.467 16 V N 1.694 121.781 119.914 0.289 0.000 3.019 16 V HA 0.415 4.571 4.120 0.061 0.000 0.317 16 V C -0.767 175.453 176.094 0.209 0.000 1.094 16 V CA -0.984 61.443 62.300 0.212 0.000 1.000 16 V CB 1.889 33.754 31.823 0.069 0.000 1.060 16 V HN 0.959 nan 8.190 nan 0.000 0.443 17 E N 3.874 124.184 120.200 0.183 0.000 2.227 17 E HA 0.555 4.942 4.350 0.061 0.000 0.282 17 E C -1.094 175.526 176.600 0.034 0.000 1.015 17 E CA -0.356 56.112 56.400 0.113 0.000 0.823 17 E CB 1.168 30.943 29.700 0.126 0.000 1.081 17 E HN 0.626 nan 8.360 nan 0.000 0.396 18 M N 1.711 121.316 119.600 0.008 0.000 2.667 18 M HA 0.354 4.870 4.480 0.061 0.000 0.286 18 M C -0.785 175.511 176.300 -0.006 0.000 1.270 18 M CA -0.904 54.388 55.300 -0.013 0.000 0.826 18 M CB 2.594 35.177 32.600 -0.028 0.000 1.743 18 M HN 0.563 nan 8.290 nan 0.000 0.460 19 T N -0.415 114.139 114.554 0.000 0.000 2.912 19 T HA 0.838 5.224 4.350 0.061 0.000 0.299 19 T C -0.748 173.957 174.700 0.009 0.000 1.052 19 T CA -0.762 61.339 62.100 0.001 0.000 0.996 19 T CB 1.581 70.450 68.868 0.002 0.000 1.070 19 T HN 0.751 nan 8.240 nan 0.000 0.465 20 V N -1.085 118.822 119.914 -0.013 0.000 3.141 20 V HA 1.021 5.177 4.120 0.061 0.000 0.312 20 V C 0.566 176.696 176.094 0.060 0.000 1.157 20 V CA -0.140 62.141 62.300 -0.032 0.000 1.041 20 V CB 0.812 32.469 31.823 -0.277 0.000 1.071 20 V HN 2.153 nan 8.190 nan 0.000 0.441 21 G N 1.436 110.312 108.800 0.127 0.000 2.901 21 G HA2 0.067 4.064 3.960 0.061 0.000 0.654 21 G HA3 0.067 4.064 3.960 0.061 0.000 0.654 21 G C -0.298 174.672 174.900 0.117 0.000 1.550 21 G CA -0.081 45.138 45.100 0.198 0.000 0.978 21 G HN 1.852 nan 8.290 nan 0.000 0.566 22 S N 2.840 118.604 115.700 0.106 0.000 2.594 22 S HA 0.720 5.226 4.470 0.061 0.000 0.296 22 S C -1.914 172.719 174.600 0.055 0.000 1.124 22 S CA -0.565 57.677 58.200 0.069 0.000 1.011 22 S CB 2.810 66.048 63.200 0.063 0.000 1.016 22 S HN 0.851 nan 8.310 nan 0.000 0.485 23 P HA 0.233 nan 4.420 nan 0.000 0.271 23 P C -2.903 174.421 177.300 0.040 0.000 1.244 23 P CA -1.321 61.798 63.100 0.031 0.000 0.793 23 P CB -0.854 30.856 31.700 0.018 0.000 0.984 24 P HA 0.178 nan 4.420 nan 0.000 0.271 24 P C -0.639 176.677 177.300 0.027 0.000 1.216 24 P CA 0.424 63.544 63.100 0.033 0.000 0.776 24 P CB 0.271 31.983 31.700 0.021 0.000 0.881 25 Q N 1.111 120.932 119.800 0.034 0.000 2.327 25 Q HA 0.308 4.684 4.340 0.061 0.000 0.270 25 Q C -0.461 175.545 176.000 0.010 0.000 1.022 25 Q CA -0.524 55.295 55.803 0.026 0.000 0.773 25 Q CB 1.316 30.094 28.738 0.066 0.000 1.251 25 Q HN 0.355 nan 8.270 nan 0.000 0.457 26 T N 3.124 117.677 114.554 -0.001 0.000 2.930 26 T HA 0.368 4.755 4.350 0.061 0.000 0.306 26 T C -0.166 174.527 174.700 -0.010 0.000 1.045 26 T CA 0.123 62.219 62.100 -0.006 0.000 1.134 26 T CB 0.279 69.145 68.868 -0.004 0.000 0.961 26 T HN 0.350 nan 8.240 nan 0.000 0.545 27 L N 2.833 124.049 121.223 -0.011 0.000 2.513 27 L HA 0.365 4.741 4.340 0.061 0.000 0.261 27 L C -0.325 176.536 176.870 -0.016 0.000 0.945 27 L CA -0.737 54.091 54.840 -0.020 0.000 0.848 27 L CB 2.247 44.292 42.059 -0.023 0.000 1.334 27 L HN 0.627 nan 8.230 nan 0.000 0.407 28 N N 3.521 122.186 118.700 -0.058 0.000 2.521 28 N HA 0.352 5.129 4.740 0.061 0.000 0.236 28 N C -0.560 174.933 175.510 -0.028 0.000 1.067 28 N CA -0.592 52.397 53.050 -0.101 0.000 0.939 28 N CB 0.810 39.068 38.487 -0.382 0.000 1.201 28 N HN 0.254 nan 8.380 nan 0.000 0.511 29 I N 2.283 122.877 120.570 0.039 0.000 2.612 29 I HA 0.220 4.427 4.170 0.061 0.000 0.295 29 I C 0.259 176.387 176.117 0.019 0.000 1.011 29 I CA -0.725 60.611 61.300 0.059 0.000 1.326 29 I CB 0.853 38.885 38.000 0.053 0.000 1.427 29 I HN 0.329 nan 8.210 nan 0.000 0.537 30 L N 5.535 126.694 121.223 -0.107 0.000 2.295 30 L HA 0.449 4.825 4.340 0.061 0.000 0.285 30 L C -0.429 176.320 176.870 -0.202 0.000 1.035 30 L CA -0.325 54.347 54.840 -0.281 0.000 0.806 30 L CB 1.496 43.035 42.059 -0.867 0.000 1.214 30 L HN 0.267 nan 8.230 nan 0.000 0.426 31 V N 4.681 124.508 119.914 -0.145 0.000 2.479 31 V HA 0.243 4.400 4.120 0.061 0.000 0.281 31 V C -0.303 175.702 176.094 -0.149 0.000 1.031 31 V CA 0.117 62.327 62.300 -0.149 0.000 1.038 31 V CB 0.678 32.435 31.823 -0.109 0.000 0.981 31 V HN 0.825 nan 8.190 nan 0.000 0.478 32 D N 3.392 123.698 120.400 -0.157 0.000 2.336 32 D HA 0.125 4.802 4.640 0.061 0.000 0.248 32 D C 0.964 177.205 176.300 -0.099 0.000 1.326 32 D CA -0.110 53.821 54.000 -0.116 0.000 0.973 32 D CB 1.697 42.425 40.800 -0.120 0.000 1.255 32 D HN 0.603 nan 8.370 nan 0.000 0.558 33 T N -0.057 114.457 114.554 -0.068 0.000 3.163 33 T HA 0.143 4.529 4.350 0.061 0.000 0.260 33 T C 1.242 175.984 174.700 0.069 0.000 1.156 33 T CA 0.460 62.566 62.100 0.010 0.000 1.072 33 T CB 0.019 68.909 68.868 0.037 0.000 0.937 33 T HN 0.300 nan 8.240 nan 0.000 0.528 34 G N -0.038 108.784 108.800 0.036 0.000 3.899 34 G HA2 0.559 4.555 3.960 0.061 0.000 0.293 34 G HA3 0.559 4.555 3.960 0.061 0.000 0.293 34 G C -0.230 174.686 174.900 0.026 0.000 1.054 34 G CA -0.451 44.702 45.100 0.088 0.000 0.846 34 G HN 0.504 nan 8.290 nan 0.000 0.525 35 S N -1.268 114.403 115.700 -0.047 0.000 2.776 35 S HA 0.682 5.188 4.470 0.061 0.000 0.292 35 S C 0.218 174.785 174.600 -0.055 0.000 1.187 35 S CA -0.529 57.663 58.200 -0.014 0.000 0.834 35 S CB 1.801 65.061 63.200 0.099 0.000 1.199 35 S HN -0.001 nan 8.310 nan 0.000 0.514 36 S N -0.067 115.644 115.700 0.019 0.000 2.760 36 S HA 0.287 4.794 4.470 0.061 0.000 0.263 36 S C -0.591 174.079 174.600 0.117 0.000 1.007 36 S CA -0.387 57.827 58.200 0.023 0.000 1.358 36 S CB -0.031 63.154 63.200 -0.026 0.000 1.228 36 S HN 0.588 nan 8.310 nan 0.000 0.684 37 N N 1.410 120.225 118.700 0.192 0.000 2.430 37 N HA 0.474 5.250 4.740 0.061 0.000 0.292 37 N C -1.270 174.443 175.510 0.338 0.000 1.051 37 N CA -0.368 52.847 53.050 0.276 0.000 0.917 37 N CB 0.974 39.688 38.487 0.379 0.000 1.164 37 N HN 0.308 nan 8.380 nan 0.000 0.484 38 F N 2.068 122.079 119.950 0.102 0.000 2.405 38 F HA 0.684 5.248 4.527 0.061 0.000 0.355 38 F C -0.419 175.364 175.800 -0.028 0.000 1.121 38 F CA -0.725 57.287 58.000 0.019 0.000 1.112 38 F CB 0.495 39.498 39.000 0.005 0.000 1.126 38 F HN 0.448 nan 8.300 nan 0.000 0.481 39 A N 5.606 128.423 122.820 -0.006 0.000 2.539 39 A HA 0.788 5.144 4.320 0.061 0.000 0.296 39 A C -1.488 175.908 177.584 -0.314 0.000 1.073 39 A CA -0.542 51.265 52.037 -0.383 0.000 0.700 39 A CB 1.863 20.429 19.000 -0.723 0.000 1.296 39 A HN 0.948 nan 8.150 nan 0.000 0.405 40 V N -1.277 118.436 119.914 -0.336 0.000 3.049 40 V HA 0.884 5.040 4.120 0.061 0.000 0.309 40 V C 0.370 176.479 176.094 0.024 0.000 1.148 40 V CA -0.368 61.860 62.300 -0.120 0.000 0.990 40 V CB 1.209 32.897 31.823 -0.224 0.000 1.039 40 V HN 1.836 nan 8.190 nan 0.000 0.430 41 G N 1.397 110.271 108.800 0.124 0.000 2.248 41 G HA2 0.501 4.497 3.960 0.061 0.000 0.260 41 G HA3 0.501 4.497 3.960 0.061 0.000 0.260 41 G C 0.427 175.396 174.900 0.116 0.000 1.214 41 G CA 0.289 45.451 45.100 0.103 0.000 0.979 41 G HN 1.933 nan 8.290 nan 0.000 0.454 42 A N 1.879 124.734 122.820 0.057 0.000 2.855 42 A HA 0.826 5.182 4.320 0.061 0.000 0.301 42 A C 0.526 178.018 177.584 -0.154 0.000 1.076 42 A CA 0.480 52.552 52.037 0.058 0.000 1.004 42 A CB -0.059 18.988 19.000 0.079 0.000 1.152 42 A HN 2.162 nan 8.150 nan 0.000 0.531 43 A N 0.293 122.768 122.820 -0.575 0.000 2.522 43 A HA 0.671 5.027 4.320 0.061 0.000 0.294 43 A C -3.423 173.391 177.584 -1.285 0.000 1.001 43 A CA -0.894 50.637 52.037 -0.843 0.000 0.642 43 A CB 0.488 19.306 19.000 -0.304 0.000 1.326 43 A HN 0.108 nan 8.150 nan 0.000 0.435 44 P HA 0.392 nan 4.420 nan 0.000 0.275 44 P C -1.112 176.112 177.300 -0.127 0.000 1.228 44 P CA 0.546 63.384 63.100 -0.436 0.000 0.786 44 P CB 0.710 32.366 31.700 -0.074 0.000 0.927 45 H N 3.918 122.903 119.070 -0.142 0.000 3.129 45 H HA 0.142 4.734 4.556 0.061 0.000 0.342 45 H C -2.101 173.174 175.328 -0.087 0.000 1.092 45 H CA -1.332 54.655 56.048 -0.101 0.000 1.310 45 H CB 2.062 31.808 29.762 -0.027 0.000 1.932 45 H HN 0.132 nan 8.280 nan 0.000 0.507 46 P HA -0.196 nan 4.420 nan 0.000 0.219 46 P C 1.204 178.653 177.300 0.248 0.000 1.153 46 P CA 1.497 64.526 63.100 -0.117 0.000 0.865 46 P CB -0.079 31.378 31.700 -0.406 0.000 0.788 47 F N -1.384 118.771 119.950 0.341 0.000 2.754 47 F HA 0.161 4.724 4.527 0.061 0.000 0.297 47 F C 1.501 177.259 175.800 -0.069 0.000 1.122 47 F CA -0.635 57.452 58.000 0.145 0.000 1.400 47 F CB 0.139 39.237 39.000 0.165 0.000 1.117 47 F HN -0.216 nan 8.300 nan 0.000 0.587 48 L N 0.536 121.816 121.223 0.096 0.000 2.276 48 L HA 0.165 4.541 4.340 0.061 0.000 0.286 48 L C 0.991 177.914 176.870 0.089 0.000 1.061 48 L CA -0.189 54.558 54.840 -0.155 0.000 0.807 48 L CB 1.000 42.889 42.059 -0.284 0.000 1.177 48 L HN 0.201 nan 8.230 nan 0.000 0.429 49 H N 3.345 122.372 119.070 -0.072 0.000 2.502 49 H HA 0.058 4.651 4.556 0.061 0.000 0.283 49 H C 0.100 175.418 175.328 -0.016 0.000 1.015 49 H CA 0.052 56.079 56.048 -0.035 0.000 1.298 49 H CB 0.370 30.096 29.762 -0.061 0.000 1.411 49 H HN 0.535 nan 8.280 nan 0.000 0.556 50 R N -0.697 119.863 120.500 0.101 0.000 2.741 50 R HA 0.313 4.690 4.340 0.061 0.000 0.276 50 R C -1.995 174.369 176.300 0.105 0.000 1.028 50 R CA -1.039 55.087 56.100 0.043 0.000 0.865 50 R CB 1.169 31.458 30.300 -0.019 0.000 1.268 50 R HN 0.085 nan 8.270 nan 0.000 0.475 51 Y N -2.080 118.199 120.300 -0.034 0.000 2.744 51 Y HA 0.575 5.161 4.550 0.060 0.000 0.330 51 Y C -1.658 174.270 175.900 0.047 0.000 1.263 51 Y CA -1.670 56.419 58.100 -0.018 0.000 1.065 51 Y CB 0.767 39.208 38.460 -0.033 0.000 1.306 51 Y HN 0.641 nan 8.280 nan 0.000 0.459 52 Y N 2.380 122.762 120.300 0.136 0.000 2.336 52 Y HA 0.471 5.057 4.550 0.061 0.000 0.335 52 Y C -0.842 175.100 175.900 0.070 0.000 1.046 52 Y CA -0.795 57.321 58.100 0.026 0.000 1.198 52 Y CB 1.153 39.604 38.460 -0.014 0.000 1.182 52 Y HN 0.650 nan 8.280 nan 0.000 0.502 53 Q N 6.801 126.438 119.800 -0.270 0.000 2.456 53 Q HA 0.320 4.697 4.340 0.061 0.000 0.252 53 Q C 0.692 176.310 176.000 -0.637 0.000 1.042 53 Q CA -0.538 55.042 55.803 -0.372 0.000 0.766 53 Q CB 1.273 29.884 28.738 -0.211 0.000 1.196 53 Q HN 0.814 nan 8.270 nan 0.000 0.504 54 R N 1.103 121.015 120.500 -0.981 0.000 2.170 54 R HA -0.190 4.186 4.340 0.061 0.000 0.242 54 R C 1.630 177.495 176.300 -0.725 0.000 1.145 54 R CA 1.235 56.634 56.100 -1.168 0.000 0.984 54 R CB 0.077 29.429 30.300 -1.580 0.000 0.869 54 R HN 0.544 nan 8.270 nan 0.000 0.455 55 Q N 0.875 120.416 119.800 -0.433 0.000 2.282 55 Q HA -0.000 4.376 4.340 0.061 0.000 0.205 55 Q C 0.812 176.728 176.000 -0.140 0.000 0.915 55 Q CA 0.828 56.496 55.803 -0.226 0.000 0.949 55 Q CB 0.273 28.918 28.738 -0.156 0.000 1.035 55 Q HN 0.435 nan 8.270 nan 0.000 0.484 56 L N -0.525 120.610 121.223 -0.147 0.000 3.217 56 L HA 0.332 4.708 4.340 0.061 0.000 0.288 56 L C 0.375 177.232 176.870 -0.022 0.000 1.202 56 L CA -0.244 54.552 54.840 -0.074 0.000 1.027 56 L CB 0.875 42.886 42.059 -0.080 0.000 1.427 56 L HN 0.018 nan 8.230 nan 0.000 0.600 57 S N 0.055 115.753 115.700 -0.004 0.000 2.438 57 S HA 0.229 4.736 4.470 0.061 0.000 0.316 57 S C 1.255 175.929 174.600 0.123 0.000 1.084 57 S CA -0.208 58.046 58.200 0.090 0.000 1.107 57 S CB 1.323 64.635 63.200 0.187 0.000 0.981 57 S HN 0.318 nan 8.310 nan 0.000 0.466 58 S N 3.166 118.921 115.700 0.092 0.000 2.402 58 S HA -0.123 4.383 4.470 0.061 0.000 0.229 58 S C 1.693 176.354 174.600 0.102 0.000 1.021 58 S CA 1.387 59.638 58.200 0.084 0.000 0.974 58 S CB -1.092 62.141 63.200 0.054 0.000 0.800 58 S HN 0.915 nan 8.310 nan 0.000 0.484 59 T N -1.600 113.022 114.554 0.113 0.000 3.252 59 T HA 0.165 4.551 4.350 0.061 0.000 0.250 59 T C 0.372 175.155 174.700 0.138 0.000 1.123 59 T CA -0.597 61.564 62.100 0.101 0.000 1.006 59 T CB -0.853 68.069 68.868 0.090 0.000 0.992 59 T HN 0.427 nan 8.240 nan 0.000 0.547 60 Y N 2.219 122.555 120.300 0.060 0.000 2.279 60 Y HA 0.518 5.104 4.550 0.060 0.000 0.350 60 Y C 0.473 176.405 175.900 0.053 0.000 1.288 60 Y CA -1.037 57.106 58.100 0.072 0.000 1.547 60 Y CB 0.460 38.945 38.460 0.042 0.000 1.381 60 Y HN 0.233 nan 8.280 nan 0.000 0.630 61 R N 2.152 121.862 120.500 -1.317 0.000 2.907 61 R HA 0.156 4.532 4.340 0.061 0.000 0.246 61 R C -2.428 173.255 176.300 -1.028 0.000 1.082 61 R CA -0.716 54.877 56.100 -0.844 0.000 1.003 61 R CB 0.839 30.939 30.300 -0.333 0.000 1.261 61 R HN 0.728 nan 8.270 nan 0.000 0.474 62 D N 3.120 123.183 120.400 -0.561 0.000 2.408 62 D HA 0.240 4.917 4.640 0.061 0.000 0.243 62 D C 0.448 176.698 176.300 -0.083 0.000 1.075 62 D CA -0.552 53.313 54.000 -0.225 0.000 0.832 62 D CB 1.428 42.234 40.800 0.010 0.000 1.162 62 D HN 0.496 nan 8.370 nan 0.000 0.515 63 L N 3.043 124.247 121.223 -0.033 0.000 2.622 63 L HA 0.130 4.506 4.340 0.061 0.000 0.233 63 L C 0.713 177.593 176.870 0.017 0.000 1.156 63 L CA 0.073 54.910 54.840 -0.004 0.000 0.866 63 L CB -0.474 41.594 42.059 0.016 0.000 0.980 63 L HN 0.565 nan 8.230 nan 0.000 0.448 64 R N 0.658 121.176 120.500 0.030 0.000 3.205 64 R HA -0.194 4.182 4.340 0.061 0.000 0.249 64 R C -0.195 176.130 176.300 0.042 0.000 0.937 64 R CA 0.657 56.780 56.100 0.038 0.000 0.641 64 R CB -1.391 28.925 30.300 0.026 0.000 1.114 64 R HN 0.267 nan 8.270 nan 0.000 0.451 65 K N -0.348 120.084 120.400 0.054 0.000 2.578 65 K HA 0.504 4.861 4.320 0.061 0.000 0.269 65 K C -0.562 176.084 176.600 0.077 0.000 0.941 65 K CA -0.203 56.119 56.287 0.059 0.000 0.847 65 K CB 1.881 34.412 32.500 0.051 0.000 1.397 65 K HN 0.173 nan 8.250 nan 0.000 0.422 66 G N 1.102 109.955 108.800 0.088 0.000 2.434 66 G HA2 0.697 4.694 3.960 0.061 0.000 0.330 66 G HA3 0.697 4.694 3.960 0.061 0.000 0.330 66 G C -1.430 173.558 174.900 0.147 0.000 1.155 66 G CA -0.496 44.675 45.100 0.119 0.000 0.917 66 G HN 0.373 nan 8.290 nan 0.000 0.493 67 V N 0.583 120.619 119.914 0.203 0.000 3.216 67 V HA 0.841 4.998 4.120 0.061 0.000 0.302 67 V C -1.855 174.426 176.094 0.312 0.000 1.286 67 V CA -0.834 61.577 62.300 0.184 0.000 1.048 67 V CB 2.184 34.089 31.823 0.137 0.000 1.081 67 V HN 1.142 nan 8.190 nan 0.000 0.442 68 Y N 1.741 122.011 120.300 -0.049 0.000 2.592 68 Y HA 0.889 5.476 4.550 0.061 0.000 0.334 68 Y C -1.666 173.823 175.900 -0.684 0.000 1.136 68 Y CA -1.188 56.728 58.100 -0.307 0.000 1.042 68 Y CB 1.828 40.167 38.460 -0.202 0.000 1.325 68 Y HN 0.368 nan 8.280 nan 0.000 0.457 69 V N 2.857 122.015 119.914 -1.260 0.000 2.668 69 V HA 0.548 4.704 4.120 0.061 0.000 0.304 69 V C -2.685 172.714 176.094 -1.157 0.000 1.071 69 V CA -1.740 59.809 62.300 -1.251 0.000 0.894 69 V CB 2.522 33.452 31.823 -1.490 0.000 1.008 69 V HN 0.707 nan 8.190 nan 0.000 0.425 70 P HA 0.427 nan 4.420 nan 0.000 0.297 70 P C -1.497 175.608 177.300 -0.326 0.000 1.342 70 P CA -0.229 62.625 63.100 -0.410 0.000 0.801 70 P CB 0.979 32.576 31.700 -0.171 0.000 0.920 71 Y N 0.750 120.980 120.300 -0.117 0.000 2.518 71 Y HA 0.205 4.792 4.550 0.061 0.000 0.332 71 Y C 2.468 178.376 175.900 0.013 0.000 1.276 71 Y CA -0.841 57.243 58.100 -0.027 0.000 1.418 71 Y CB -0.419 38.069 38.460 0.046 0.000 1.527 71 Y HN 0.231 nan 8.280 nan 0.000 0.549 72 T N -0.325 114.368 114.554 0.232 0.000 2.699 72 T HA -0.254 4.133 4.350 0.061 0.000 0.268 72 T C 1.557 176.326 174.700 0.115 0.000 1.036 72 T CA 2.367 64.545 62.100 0.130 0.000 1.147 72 T CB -0.065 68.858 68.868 0.093 0.000 0.862 72 T HN 0.614 nan 8.240 nan 0.000 0.446 73 Q N -0.889 119.000 119.800 0.149 0.000 2.620 73 Q HA 0.314 4.690 4.340 0.061 0.000 0.232 73 Q C 1.221 177.306 176.000 0.143 0.000 0.836 73 Q CA 0.237 56.115 55.803 0.125 0.000 0.938 73 Q CB 0.396 29.204 28.738 0.117 0.000 1.242 73 Q HN 0.445 nan 8.270 nan 0.000 0.624 74 G N 0.815 109.748 108.800 0.221 0.000 2.557 74 G HA2 0.498 4.495 3.960 0.061 0.000 0.292 74 G HA3 0.498 4.495 3.960 0.061 0.000 0.292 74 G C -1.162 173.828 174.900 0.151 0.000 1.237 74 G CA -0.274 44.969 45.100 0.239 0.000 0.978 74 G HN 0.258 nan 8.290 nan 0.000 0.498 75 K N -1.374 119.055 120.400 0.048 0.000 2.587 75 K HA 0.383 4.739 4.320 0.061 0.000 0.276 75 K C -1.559 174.883 176.600 -0.262 0.000 0.956 75 K CA -1.051 55.074 56.287 -0.270 0.000 0.857 75 K CB 1.684 34.056 32.500 -0.212 0.000 1.431 75 K HN 0.832 nan 8.250 nan 0.000 0.420 76 W N 0.728 121.791 121.300 -0.395 0.000 3.031 76 W HA 0.586 5.282 4.660 0.060 0.000 0.337 76 W C -1.416 175.003 176.519 -0.167 0.000 1.187 76 W CA -0.733 56.404 57.345 -0.347 0.000 1.166 76 W CB 1.338 30.428 29.460 -0.616 0.000 1.437 76 W HN 0.565 nan 8.180 nan 0.000 0.551 77 E N 1.130 121.549 120.200 0.364 0.000 2.216 77 E HA 0.524 4.910 4.350 0.061 0.000 0.260 77 E C -0.213 176.575 176.600 0.313 0.000 0.880 77 E CA -0.456 56.140 56.400 0.325 0.000 0.765 77 E CB 2.322 32.095 29.700 0.122 0.000 1.174 77 E HN 0.665 nan 8.360 nan 0.000 0.417 78 G N 2.247 111.263 108.800 0.360 0.000 2.818 78 G HA2 0.510 4.507 3.960 0.061 0.000 0.286 78 G HA3 0.510 4.507 3.960 0.061 0.000 0.286 78 G C -0.996 173.993 174.900 0.148 0.000 1.364 78 G CA -0.558 44.640 45.100 0.163 0.000 0.938 78 G HN 0.359 nan 8.290 nan 0.000 0.490 79 E N -0.132 120.123 120.200 0.093 0.000 2.176 79 E HA 0.392 4.778 4.350 0.061 0.000 0.267 79 E C -0.364 176.296 176.600 0.100 0.000 0.893 79 E CA -0.454 56.005 56.400 0.098 0.000 0.761 79 E CB 2.451 32.201 29.700 0.085 0.000 1.133 79 E HN 0.241 nan 8.360 nan 0.000 0.409 80 L N 2.154 123.438 121.223 0.100 0.000 2.439 80 L HA 0.512 4.889 4.340 0.061 0.000 0.269 80 L C 0.846 177.777 176.870 0.102 0.000 1.179 80 L CA 0.239 55.134 54.840 0.092 0.000 0.828 80 L CB 0.640 42.747 42.059 0.079 0.000 1.106 80 L HN 0.735 nan 8.230 nan 0.000 0.467 81 G N 0.524 109.383 108.800 0.098 0.000 2.677 81 G HA2 0.665 4.661 3.960 0.061 0.000 0.283 81 G HA3 0.665 4.661 3.960 0.061 0.000 0.283 81 G C -1.117 173.807 174.900 0.040 0.000 1.221 81 G CA 0.309 45.449 45.100 0.066 0.000 0.851 81 G HN 0.614 nan 8.290 nan 0.000 0.504 82 T N -2.699 111.857 114.554 0.005 0.000 2.731 82 T HA 0.767 5.153 4.350 0.061 0.000 0.300 82 T C -1.606 173.142 174.700 0.080 0.000 1.283 82 T CA -0.359 61.761 62.100 0.033 0.000 1.005 82 T CB 2.709 71.573 68.868 -0.006 0.000 1.420 82 T HN 0.964 nan 8.240 nan 0.000 0.503 83 D N -1.128 119.329 120.400 0.094 0.000 3.056 83 D HA 0.121 4.797 4.640 0.061 0.000 0.303 83 D C -1.485 174.885 176.300 0.115 0.000 1.195 83 D CA -0.585 53.495 54.000 0.133 0.000 0.721 83 D CB 0.753 41.695 40.800 0.236 0.000 1.276 83 D HN 0.687 nan 8.370 nan 0.000 0.452 84 L N 1.368 122.658 121.223 0.112 0.000 2.305 84 L HA 0.539 4.915 4.340 0.061 0.000 0.281 84 L C 0.153 177.092 176.870 0.114 0.000 1.085 84 L CA -0.657 54.245 54.840 0.103 0.000 0.813 84 L CB 1.280 43.388 42.059 0.081 0.000 1.157 84 L HN 0.109 nan 8.230 nan 0.000 0.436 85 V N 2.396 122.405 119.914 0.157 0.000 2.715 85 V HA 0.599 4.755 4.120 0.061 0.000 0.310 85 V C -0.071 176.115 176.094 0.154 0.000 1.054 85 V CA -0.279 62.130 62.300 0.181 0.000 0.928 85 V CB 2.252 34.276 31.823 0.334 0.000 1.007 85 V HN 0.910 nan 8.190 nan 0.000 0.437 86 S N 3.240 119.001 115.700 0.102 0.000 2.697 86 S HA 0.745 5.251 4.470 0.061 0.000 0.289 86 S C -0.948 173.681 174.600 0.048 0.000 1.149 86 S CA -0.600 57.646 58.200 0.077 0.000 0.850 86 S CB 2.019 65.244 63.200 0.043 0.000 1.151 86 S HN 0.529 nan 8.310 nan 0.000 0.491 87 I N 1.895 122.489 120.570 0.041 0.000 2.595 87 I HA 0.249 4.455 4.170 0.061 0.000 0.276 87 I C -2.291 173.820 176.117 -0.011 0.000 1.109 87 I CA -1.896 59.414 61.300 0.018 0.000 1.084 87 I CB 1.972 40.004 38.000 0.054 0.000 1.206 87 I HN 0.355 nan 8.210 nan 0.000 0.486 88 P HA -0.217 nan 4.420 nan 0.000 0.220 88 P C 0.671 177.828 177.300 -0.239 0.000 1.155 88 P CA 1.731 64.691 63.100 -0.232 0.000 0.880 88 P CB 0.010 31.461 31.700 -0.415 0.000 0.790 89 H N -2.098 117.007 119.070 0.059 0.000 2.472 89 H HA 0.512 5.104 4.556 0.061 0.000 0.287 89 H C 1.056 176.429 175.328 0.075 0.000 1.112 89 H CA 0.069 56.156 56.048 0.065 0.000 1.021 89 H CB 0.043 29.843 29.762 0.063 0.000 1.635 89 H HN 0.105 nan 8.280 nan 0.000 0.559 90 G N 0.948 109.839 108.800 0.152 0.000 3.251 90 G HA2 0.335 4.332 3.960 0.061 0.000 0.248 90 G HA3 0.335 4.332 3.960 0.061 0.000 0.248 90 G C -2.494 172.485 174.900 0.131 0.000 1.320 90 G CA -1.572 43.613 45.100 0.141 0.000 0.982 90 G HN -0.106 nan 8.290 nan 0.000 0.575 91 P HA 0.028 nan 4.420 nan 0.000 0.264 91 P C -0.547 176.803 177.300 0.083 0.000 1.193 91 P CA -0.042 63.129 63.100 0.117 0.000 0.763 91 P CB 0.622 32.389 31.700 0.111 0.000 0.810 92 N N 3.254 121.997 118.700 0.072 0.000 3.027 92 N HA 0.138 4.914 4.740 0.061 0.000 0.309 92 N C -0.254 175.275 175.510 0.031 0.000 1.222 92 N CA -0.168 52.911 53.050 0.048 0.000 1.187 92 N CB -0.792 37.720 38.487 0.042 0.000 1.458 92 N HN 0.188 nan 8.380 nan 0.000 0.535 93 V N -1.470 118.463 119.914 0.032 0.000 3.155 93 V HA 0.774 4.931 4.120 0.061 0.000 0.313 93 V C -0.164 175.944 176.094 0.025 0.000 1.162 93 V CA -0.829 61.478 62.300 0.013 0.000 1.048 93 V CB 1.935 33.756 31.823 -0.003 0.000 1.092 93 V HN 0.152 nan 8.190 nan 0.000 0.447 94 T N 1.713 116.276 114.554 0.016 0.000 3.066 94 T HA 0.593 4.979 4.350 0.061 0.000 0.318 94 T C -0.444 174.272 174.700 0.027 0.000 0.979 94 T CA -0.174 61.947 62.100 0.035 0.000 1.025 94 T CB 0.942 69.828 68.868 0.031 0.000 1.002 94 T HN 1.390 nan 8.240 nan 0.000 0.453 95 V N 1.174 121.115 119.914 0.045 0.000 3.093 95 V HA 0.754 4.911 4.120 0.061 0.000 0.320 95 V C -0.083 176.054 176.094 0.071 0.000 1.093 95 V CA -1.447 60.865 62.300 0.020 0.000 1.016 95 V CB 1.845 33.627 31.823 -0.068 0.000 1.096 95 V HN 0.780 nan 8.190 nan 0.000 0.452 96 R N 1.336 121.864 120.500 0.046 0.000 2.265 96 R HA 0.769 5.145 4.340 0.061 0.000 0.328 96 R C -0.320 176.037 176.300 0.096 0.000 0.969 96 R CA 0.159 56.304 56.100 0.075 0.000 0.832 96 R CB 1.080 31.404 30.300 0.041 0.000 1.139 96 R HN 1.191 nan 8.270 nan 0.000 0.457 97 A N 3.698 126.632 122.820 0.189 0.000 2.392 97 A HA 0.530 4.887 4.320 0.061 0.000 0.283 97 A C -0.903 176.812 177.584 0.217 0.000 1.197 97 A CA -0.967 51.224 52.037 0.257 0.000 0.895 97 A CB 1.094 20.441 19.000 0.579 0.000 1.400 97 A HN 0.729 nan 8.150 nan 0.000 0.461 98 N N -0.363 118.479 118.700 0.238 0.000 2.508 98 N HA 0.669 5.445 4.740 0.061 0.000 0.285 98 N C -1.116 174.479 175.510 0.141 0.000 1.144 98 N CA 0.138 53.284 53.050 0.160 0.000 0.978 98 N CB 1.200 39.773 38.487 0.144 0.000 1.180 98 N HN 0.503 nan 8.380 nan 0.000 0.484 99 I N 0.330 120.917 120.570 0.029 0.000 2.649 99 I HA 0.305 4.511 4.170 0.061 0.000 0.289 99 I C -0.694 175.376 176.117 -0.078 0.000 1.222 99 I CA -1.005 60.205 61.300 -0.150 0.000 1.046 99 I CB 2.008 39.840 38.000 -0.279 0.000 1.272 99 I HN 0.366 nan 8.210 nan 0.000 0.425 100 A N 4.587 127.313 122.820 -0.157 0.000 2.269 100 A HA 0.797 5.154 4.320 0.061 0.000 0.302 100 A C 0.239 177.708 177.584 -0.190 0.000 1.266 100 A CA -0.404 51.555 52.037 -0.130 0.000 0.894 100 A CB 0.639 19.515 19.000 -0.206 0.000 1.147 100 A HN 0.827 nan 8.150 nan 0.000 0.537 101 A N 3.784 126.586 122.820 -0.031 0.000 2.350 101 A HA 0.536 4.892 4.320 0.061 0.000 0.293 101 A C 0.066 177.621 177.584 -0.049 0.000 1.231 101 A CA -0.307 51.747 52.037 0.028 0.000 0.883 101 A CB -0.396 18.667 19.000 0.105 0.000 1.133 101 A HN 0.769 nan 8.150 nan 0.000 0.533 102 I N 3.513 124.019 120.570 -0.107 0.000 2.436 102 I HA 0.058 4.264 4.170 0.061 0.000 0.289 102 I C 1.128 177.259 176.117 0.023 0.000 1.083 102 I CA 0.071 61.318 61.300 -0.089 0.000 1.372 102 I CB 0.926 38.843 38.000 -0.138 0.000 1.408 102 I HN 0.763 nan 8.210 nan 0.000 0.516 103 T N 4.112 118.695 114.554 0.048 0.000 3.021 103 T HA 0.129 4.515 4.350 0.061 0.000 0.245 103 T C 0.482 175.219 174.700 0.061 0.000 1.028 103 T CA 0.463 62.585 62.100 0.037 0.000 1.139 103 T CB 0.154 69.041 68.868 0.033 0.000 0.884 103 T HN 0.515 nan 8.240 nan 0.000 0.457 104 E N 1.536 121.789 120.200 0.089 0.000 2.256 104 E HA 0.538 4.924 4.350 0.061 0.000 0.268 104 E C -1.304 175.363 176.600 0.113 0.000 0.877 104 E CA -0.504 55.950 56.400 0.091 0.000 0.757 104 E CB 2.093 31.824 29.700 0.050 0.000 1.183 104 E HN 0.275 nan 8.360 nan 0.000 0.418 105 S N 1.662 117.436 115.700 0.123 0.000 2.540 105 S HA 0.530 5.037 4.470 0.061 0.000 0.275 105 S C -1.274 173.402 174.600 0.126 0.000 1.123 105 S CA -1.063 57.199 58.200 0.103 0.000 0.907 105 S CB 2.196 65.404 63.200 0.013 0.000 1.081 105 S HN 0.453 nan 8.310 nan 0.000 0.476 106 D N 1.036 121.502 120.400 0.111 0.000 2.593 106 D HA 0.468 5.144 4.640 0.061 0.000 0.251 106 D C -0.599 175.801 176.300 0.167 0.000 1.140 106 D CA -0.321 53.753 54.000 0.122 0.000 0.855 106 D CB 0.590 41.430 40.800 0.068 0.000 1.267 106 D HN 0.442 nan 8.370 nan 0.000 0.532 107 K N 2.631 123.154 120.400 0.205 0.000 3.035 107 K HA -0.228 4.128 4.320 0.061 0.000 0.262 107 K C -0.088 176.690 176.600 0.296 0.000 1.024 107 K CA 0.501 56.925 56.287 0.229 0.000 0.748 107 K CB -1.902 30.703 32.500 0.176 0.000 1.247 107 K HN 0.541 nan 8.250 nan 0.000 0.482 108 F N -0.338 119.660 119.950 0.079 0.000 2.485 108 F HA 0.296 4.859 4.527 0.060 0.000 0.274 108 F C 0.700 176.529 175.800 0.049 0.000 0.963 108 F CA -0.247 57.781 58.000 0.047 0.000 1.169 108 F CB 0.134 39.062 39.000 -0.121 0.000 1.145 108 F HN -0.026 nan 8.300 nan 0.000 0.682 109 F N 2.281 122.205 119.950 -0.044 0.000 2.484 109 F HA 0.261 4.825 4.527 0.060 0.000 0.360 109 F C 0.168 175.907 175.800 -0.102 0.000 1.101 109 F CA -0.263 57.547 58.000 -0.317 0.000 1.251 109 F CB 0.284 39.122 39.000 -0.269 0.000 1.132 109 F HN -0.231 nan 8.300 nan 0.000 0.570 110 I N 2.807 123.204 120.570 -0.288 0.000 2.385 110 I HA 0.071 4.277 4.170 0.061 0.000 0.294 110 I C 0.361 176.107 176.117 -0.618 0.000 0.988 110 I CA -0.493 60.582 61.300 -0.375 0.000 1.265 110 I CB 1.126 38.927 38.000 -0.331 0.000 1.388 110 I HN 0.602 nan 8.210 nan 0.000 0.480 111 N N 5.012 123.100 118.700 -1.021 0.000 2.386 111 N HA -0.020 4.757 4.740 0.061 0.000 0.273 111 N C 0.745 175.996 175.510 -0.432 0.000 1.331 111 N CA 0.554 52.983 53.050 -1.036 0.000 0.891 111 N CB 0.263 38.186 38.487 -0.939 0.000 1.139 111 N HN 0.984 nan 8.380 nan 0.000 0.487 112 G N 2.736 111.391 108.800 -0.242 0.000 2.350 112 G HA2 -0.277 3.720 3.960 0.061 0.000 0.298 112 G HA3 -0.277 3.720 3.960 0.061 0.000 0.298 112 G C 0.712 175.502 174.900 -0.183 0.000 1.037 112 G CA 0.587 45.642 45.100 -0.076 0.000 1.074 112 G HN 0.762 nan 8.290 nan 0.000 0.511 113 S N -0.787 114.678 115.700 -0.393 0.000 2.517 113 S HA 0.135 4.641 4.470 0.061 0.000 0.214 113 S C 1.323 175.704 174.600 -0.365 0.000 0.991 113 S CA 1.000 58.938 58.200 -0.437 0.000 0.906 113 S CB 0.036 62.676 63.200 -0.933 0.000 0.789 113 S HN 1.438 nan 8.310 nan 0.000 0.513 114 N N 0.737 119.152 118.700 -0.474 0.000 2.900 114 N HA -0.120 4.656 4.740 0.061 0.000 0.240 114 N C -0.451 174.737 175.510 -0.537 0.000 0.953 114 N CA 1.635 54.428 53.050 -0.428 0.000 0.950 114 N CB -1.637 36.812 38.487 -0.064 0.000 1.102 114 N HN 0.888 nan 8.380 nan 0.000 0.593 115 W N -0.373 120.618 121.300 -0.515 0.000 2.632 115 W HA 0.655 5.352 4.660 0.061 0.000 0.328 115 W C 0.054 176.364 176.519 -0.349 0.000 1.044 115 W CA -0.670 56.370 57.345 -0.508 0.000 1.225 115 W CB 0.630 29.870 29.460 -0.367 0.000 1.396 115 W HN -0.078 nan 8.180 nan 0.000 0.499 116 E N 1.964 122.168 120.200 0.006 0.000 2.498 116 E HA 0.351 4.738 4.350 0.061 0.000 0.203 116 E C 0.702 177.397 176.600 0.158 0.000 1.013 116 E CA 0.136 56.465 56.400 -0.119 0.000 0.927 116 E CB 1.167 30.761 29.700 -0.177 0.000 1.012 116 E HN 0.645 nan 8.360 nan 0.000 0.482 117 G N -0.047 108.986 108.800 0.389 0.000 2.550 117 G HA2 0.526 4.523 3.960 0.061 0.000 0.293 117 G HA3 0.526 4.523 3.960 0.061 0.000 0.293 117 G C -1.783 173.300 174.900 0.305 0.000 1.402 117 G CA -0.743 44.593 45.100 0.392 0.000 0.784 117 G HN 0.072 nan 8.290 nan 0.000 0.482 118 I N -0.318 120.434 120.570 0.303 0.000 2.608 118 I HA 0.709 4.915 4.170 0.061 0.000 0.295 118 I C -1.434 174.820 176.117 0.229 0.000 1.049 118 I CA -1.313 60.103 61.300 0.194 0.000 1.063 118 I CB 2.098 40.291 38.000 0.322 0.000 1.248 118 I HN 0.439 nan 8.210 nan 0.000 0.424 119 L N 7.505 128.758 121.223 0.049 0.000 2.387 119 L HA 0.569 4.945 4.340 0.061 0.000 0.259 119 L C 0.035 176.852 176.870 -0.088 0.000 1.050 119 L CA -0.107 54.681 54.840 -0.086 0.000 0.922 119 L CB 0.829 42.679 42.059 -0.349 0.000 1.280 119 L HN 0.628 nan 8.230 nan 0.000 0.449 120 G N 4.233 113.051 108.800 0.030 0.000 2.335 120 G HA2 0.273 4.270 3.960 0.061 0.000 0.268 120 G HA3 0.273 4.270 3.960 0.061 0.000 0.268 120 G C 0.555 175.411 174.900 -0.073 0.000 1.228 120 G CA -0.309 44.791 45.100 0.000 0.000 0.968 120 G HN 0.712 nan 8.290 nan 0.000 0.459 121 L N 2.034 123.161 121.223 -0.161 0.000 2.607 121 L HA 0.222 4.598 4.340 0.061 0.000 0.228 121 L C 2.054 178.804 176.870 -0.200 0.000 1.123 121 L CA -0.083 54.606 54.840 -0.251 0.000 0.890 121 L CB -0.161 41.566 42.059 -0.554 0.000 1.103 121 L HN 0.610 nan 8.230 nan 0.000 0.468 122 A N -0.652 122.028 122.820 -0.234 0.000 2.267 122 A HA 0.229 4.585 4.320 0.061 0.000 0.276 122 A C -0.432 176.900 177.584 -0.421 0.000 1.336 122 A CA -0.039 51.702 52.037 -0.493 0.000 0.815 122 A CB -0.102 18.630 19.000 -0.448 0.000 1.256 122 A HN 0.099 nan 8.150 nan 0.000 0.512 123 Y N -1.860 118.285 120.300 -0.257 0.000 2.298 123 Y HA 0.368 4.954 4.550 0.060 0.000 0.329 123 Y C 1.648 177.517 175.900 -0.051 0.000 1.293 123 Y CA 0.340 58.386 58.100 -0.088 0.000 1.388 123 Y CB 0.878 39.310 38.460 -0.046 0.000 1.309 123 Y HN 0.633 nan 8.280 nan 0.000 0.544 124 A N 0.464 123.407 122.820 0.206 0.000 2.015 124 A HA -0.144 4.213 4.320 0.061 0.000 0.219 124 A C 1.969 179.607 177.584 0.091 0.000 1.163 124 A CA 1.189 53.297 52.037 0.118 0.000 0.646 124 A CB -0.422 18.648 19.000 0.116 0.000 0.806 124 A HN 0.842 nan 8.150 nan 0.000 0.448 125 E N -0.109 120.166 120.200 0.124 0.000 2.187 125 E HA -0.216 4.171 4.350 0.061 0.000 0.199 125 E C 0.831 177.482 176.600 0.086 0.000 1.004 125 E CA 1.635 58.105 56.400 0.117 0.000 0.813 125 E CB -0.188 29.630 29.700 0.198 0.000 0.736 125 E HN 0.824 nan 8.360 nan 0.000 0.468 126 I N -3.020 117.556 120.570 0.010 0.000 3.569 126 I HA 0.382 4.588 4.170 0.061 0.000 0.334 126 I C -0.050 176.022 176.117 -0.076 0.000 1.570 126 I CA -0.732 60.532 61.300 -0.061 0.000 1.082 126 I CB 0.889 38.738 38.000 -0.252 0.000 1.323 126 I HN -0.221 nan 8.210 nan 0.000 0.489 127 A N 1.862 124.666 122.820 -0.025 0.000 2.260 127 A HA 0.765 5.122 4.320 0.061 0.000 0.308 127 A C 0.309 177.881 177.584 -0.020 0.000 1.254 127 A CA -0.604 51.429 52.037 -0.006 0.000 0.874 127 A CB 0.568 19.590 19.000 0.036 0.000 1.153 127 A HN 0.247 nan 8.150 nan 0.000 0.527 128 R N 2.842 123.305 120.500 -0.060 0.000 2.641 128 R HA 0.212 4.588 4.340 0.061 0.000 0.269 128 R C -2.133 174.139 176.300 -0.047 0.000 1.074 128 R CA -2.177 53.854 56.100 -0.114 0.000 1.133 128 R CB -0.345 29.796 30.300 -0.266 0.000 1.029 128 R HN 0.388 nan 8.270 nan 0.000 0.488 129 P HA -0.102 nan 4.420 nan 0.000 0.218 129 P C -0.471 176.791 177.300 -0.064 0.000 1.149 129 P CA 1.510 64.556 63.100 -0.090 0.000 0.817 129 P CB 0.317 31.991 31.700 -0.042 0.000 0.785 130 D N -3.440 116.945 120.400 -0.026 0.000 2.764 130 D HA -0.040 4.636 4.640 0.061 0.000 0.293 130 D C -0.465 175.842 176.300 0.012 0.000 1.287 130 D CA -0.424 53.570 54.000 -0.009 0.000 0.768 130 D CB -0.050 40.748 40.800 -0.005 0.000 1.288 130 D HN -0.087 nan 8.370 nan 0.000 0.426 131 D N -0.367 120.045 120.400 0.020 0.000 2.434 131 D HA -0.139 4.537 4.640 0.061 0.000 0.228 131 D C 0.670 176.992 176.300 0.037 0.000 0.995 131 D CA 0.781 54.802 54.000 0.035 0.000 0.976 131 D CB -0.230 40.592 40.800 0.036 0.000 0.867 131 D HN 0.205 nan 8.370 nan 0.000 0.519 132 S N -0.401 115.318 115.700 0.030 0.000 2.456 132 S HA 0.022 4.529 4.470 0.061 0.000 0.224 132 S C 0.905 175.529 174.600 0.040 0.000 1.035 132 S CA -0.530 57.689 58.200 0.031 0.000 0.940 132 S CB -0.014 63.201 63.200 0.024 0.000 0.799 132 S HN 0.244 nan 8.310 nan 0.000 0.508 133 L N 4.260 125.509 121.223 0.044 0.000 2.505 133 L HA 0.156 4.532 4.340 0.061 0.000 0.275 133 L C 0.387 177.301 176.870 0.073 0.000 1.264 133 L CA 0.010 54.885 54.840 0.059 0.000 1.148 133 L CB -1.192 40.905 42.059 0.064 0.000 1.377 133 L HN 0.168 nan 8.230 nan 0.000 0.442 134 E N 5.914 126.154 120.200 0.067 0.000 2.752 134 E HA -0.035 4.352 4.350 0.061 0.000 0.241 134 E C -1.972 174.684 176.600 0.094 0.000 1.016 134 E CA -1.238 55.204 56.400 0.070 0.000 0.952 134 E CB 0.405 30.134 29.700 0.048 0.000 0.921 134 E HN 0.457 nan 8.360 nan 0.000 0.515 135 P HA -0.119 nan 4.420 nan 0.000 0.267 135 P C 0.062 177.443 177.300 0.135 0.000 1.201 135 P CA 0.093 63.272 63.100 0.132 0.000 0.775 135 P CB 0.336 32.098 31.700 0.104 0.000 0.854 136 F N 2.943 122.915 119.950 0.037 0.000 2.095 136 F HA -0.227 4.336 4.527 0.060 0.000 0.298 136 F C 1.878 177.655 175.800 -0.038 0.000 1.104 136 F CA 1.446 59.431 58.000 -0.025 0.000 1.232 136 F CB -0.683 38.189 39.000 -0.214 0.000 0.987 136 F HN 0.216 nan 8.300 nan 0.000 0.475 137 F N 1.283 121.089 119.950 -0.240 0.000 2.333 137 F HA -0.162 4.402 4.527 0.062 0.000 0.300 137 F C 2.181 177.824 175.800 -0.262 0.000 1.083 137 F CA 1.674 59.464 58.000 -0.349 0.000 1.395 137 F CB -0.633 38.264 39.000 -0.172 0.000 1.056 137 F HN 0.050 nan 8.300 nan 0.000 0.529 138 D N -0.926 119.386 120.400 -0.147 0.000 2.149 138 D HA -0.112 4.564 4.640 0.061 0.000 0.201 138 D C 2.346 178.509 176.300 -0.228 0.000 0.972 138 D CA 1.284 55.209 54.000 -0.125 0.000 0.835 138 D CB 0.104 40.908 40.800 0.007 0.000 0.966 138 D HN 0.251 nan 8.370 nan 0.000 0.476 139 S N 1.126 116.660 115.700 -0.277 0.000 2.338 139 S HA -0.132 4.375 4.470 0.061 0.000 0.218 139 S C 1.969 176.343 174.600 -0.377 0.000 1.032 139 S CA 0.306 58.349 58.200 -0.261 0.000 0.999 139 S CB -0.424 62.651 63.200 -0.209 0.000 0.905 139 S HN 0.165 nan 8.310 nan 0.000 0.439 140 L N 2.026 122.858 121.223 -0.651 0.000 2.151 140 L HA -0.126 4.250 4.340 0.061 0.000 0.215 140 L C 2.023 178.612 176.870 -0.469 0.000 1.084 140 L CA 1.552 56.016 54.840 -0.626 0.000 0.764 140 L CB -0.611 40.898 42.059 -0.917 0.000 0.891 140 L HN 0.145 nan 8.230 nan 0.000 0.435 141 V N -0.687 118.921 119.914 -0.509 0.000 2.331 141 V HA -0.195 3.961 4.120 0.061 0.000 0.242 141 V C 2.500 178.492 176.094 -0.169 0.000 1.034 141 V CA 1.925 64.016 62.300 -0.349 0.000 1.027 141 V CB -0.354 31.257 31.823 -0.353 0.000 0.667 141 V HN 0.460 nan 8.190 nan 0.000 0.457 142 K N -0.469 119.845 120.400 -0.143 0.000 2.148 142 K HA -0.159 4.197 4.320 0.061 0.000 0.204 142 K C 2.145 178.717 176.600 -0.046 0.000 1.050 142 K CA 1.223 57.467 56.287 -0.071 0.000 0.942 142 K CB -0.103 32.363 32.500 -0.058 0.000 0.724 142 K HN 0.487 nan 8.250 nan 0.000 0.446 143 Q N 0.122 119.875 119.800 -0.078 0.000 2.212 143 Q HA -0.039 4.337 4.340 0.061 0.000 0.199 143 Q C 1.072 177.052 176.000 -0.035 0.000 0.950 143 Q CA 1.162 56.932 55.803 -0.054 0.000 0.863 143 Q CB 0.462 29.155 28.738 -0.076 0.000 0.944 143 Q HN 0.383 nan 8.270 nan 0.000 0.465 144 T N -4.082 110.451 114.554 -0.035 0.000 2.678 144 T HA 0.240 4.626 4.350 0.061 0.000 0.260 144 T C 0.280 175.083 174.700 0.170 0.000 0.932 144 T CA -0.685 61.411 62.100 -0.007 0.000 1.043 144 T CB 0.577 69.415 68.868 -0.050 0.000 1.413 144 T HN 0.117 nan 8.240 nan 0.000 0.568 145 H N -1.141 117.908 119.070 -0.036 0.000 2.592 145 H HA 0.412 5.004 4.556 0.060 0.000 0.279 145 H C -0.132 175.193 175.328 -0.005 0.000 1.089 145 H CA -0.524 55.514 56.048 -0.018 0.000 1.150 145 H CB 0.646 30.409 29.762 0.001 0.000 1.575 145 H HN 0.171 nan 8.280 nan 0.000 0.547 146 V N 4.146 124.112 119.914 0.087 0.000 2.458 146 V HA -0.008 4.148 4.120 0.061 0.000 0.287 146 V C -1.834 174.290 176.094 0.050 0.000 1.009 146 V CA -1.155 61.185 62.300 0.067 0.000 1.091 146 V CB 0.105 31.941 31.823 0.020 0.000 0.960 146 V HN 0.185 nan 8.190 nan 0.000 0.476 147 P HA -0.088 nan 4.420 nan 0.000 0.264 147 P C 0.103 177.482 177.300 0.131 0.000 1.173 147 P CA 0.154 63.309 63.100 0.092 0.000 0.761 147 P CB 0.221 31.988 31.700 0.112 0.000 0.794 148 N N 3.687 122.461 118.700 0.123 0.000 2.670 148 N HA 0.193 4.969 4.740 0.061 0.000 0.296 148 N C -0.716 174.978 175.510 0.307 0.000 1.216 148 N CA 0.422 53.600 53.050 0.213 0.000 1.123 148 N CB -1.084 37.493 38.487 0.150 0.000 1.459 148 N HN 0.381 nan 8.380 nan 0.000 0.509 149 L N 1.785 123.269 121.223 0.436 0.000 3.189 149 L HA 0.377 4.754 4.340 0.061 0.000 0.244 149 L C -1.926 175.105 176.870 0.268 0.000 0.980 149 L CA -0.917 54.076 54.840 0.256 0.000 1.035 149 L CB 0.426 42.546 42.059 0.101 0.000 1.625 149 L HN 0.164 nan 8.230 nan 0.000 0.447 150 F N 1.692 121.575 119.950 -0.111 0.000 2.629 150 F HA 0.952 5.516 4.527 0.062 0.000 0.316 150 F C -0.735 174.974 175.800 -0.153 0.000 1.081 150 F CA -0.267 57.626 58.000 -0.180 0.000 0.954 150 F CB 1.727 40.489 39.000 -0.396 0.000 1.337 150 F HN 0.556 nan 8.300 nan 0.000 0.474 151 S N 1.352 117.033 115.700 -0.031 0.000 2.570 151 S HA 0.893 5.399 4.470 0.061 0.000 0.286 151 S C -1.534 173.048 174.600 -0.030 0.000 1.099 151 S CA -0.845 57.221 58.200 -0.223 0.000 0.913 151 S CB 1.948 64.900 63.200 -0.414 0.000 1.085 151 S HN 0.853 nan 8.310 nan 0.000 0.480 152 L N 1.394 122.546 121.223 -0.119 0.000 2.438 152 L HA 0.573 4.949 4.340 0.061 0.000 0.270 152 L C -0.676 176.217 176.870 0.038 0.000 0.972 152 L CA -0.396 54.454 54.840 0.017 0.000 0.831 152 L CB 2.197 44.295 42.059 0.064 0.000 1.273 152 L HN 0.813 nan 8.230 nan 0.000 0.405 153 Q N 4.558 124.416 119.800 0.097 0.000 2.339 153 Q HA 0.590 4.967 4.340 0.061 0.000 0.268 153 Q C -1.830 174.100 176.000 -0.116 0.000 1.027 153 Q CA -0.568 55.288 55.803 0.089 0.000 0.759 153 Q CB 1.477 30.304 28.738 0.148 0.000 1.244 153 Q HN 0.622 nan 8.270 nan 0.000 0.464 154 L N 3.839 124.935 121.223 -0.213 0.000 2.287 154 L HA 0.580 4.956 4.340 0.061 0.000 0.287 154 L C -0.841 175.930 176.870 -0.165 0.000 1.022 154 L CA -0.968 53.568 54.840 -0.506 0.000 0.814 154 L CB 1.431 43.028 42.059 -0.770 0.000 1.217 154 L HN 0.685 nan 8.230 nan 0.000 0.420 155 c N 2.426 121.011 118.600 -0.025 0.000 2.298 155 c HA 0.625 5.232 4.570 0.061 0.000 0.323 155 c C 1.353 175.560 174.090 0.195 0.000 1.284 155 c CA -0.803 55.577 56.329 0.084 0.000 1.577 155 c CB 0.427 42.972 42.510 0.058 0.000 2.249 155 c HN 1.025 nan 8.230 nan 0.000 0.497 156 G N 2.194 111.086 108.800 0.155 0.000 2.961 156 G HA2 0.605 4.601 3.960 0.061 0.000 0.150 156 G HA3 0.605 4.601 3.960 0.061 0.000 0.150 156 G C 0.050 175.001 174.900 0.085 0.000 1.864 156 G CA 0.766 45.953 45.100 0.145 0.000 0.992 156 G HN 1.433 nan 8.290 nan 0.000 0.458 157 A N -3.845 119.011 122.820 0.060 0.000 2.410 157 A HA 0.726 5.082 4.320 0.061 0.000 0.300 157 A C -0.301 177.322 177.584 0.065 0.000 1.077 157 A CA 0.314 52.379 52.037 0.045 0.000 0.610 157 A CB 0.424 19.446 19.000 0.037 0.000 1.371 157 A HN 1.976 nan 8.150 nan 0.000 0.510 169 S N -0.800 114.895 115.700 -0.009 0.000 3.722 169 S HA 0.017 4.523 4.470 0.061 0.000 0.776 169 S C -0.264 174.321 174.600 -0.026 0.000 0.455 169 S CA 0.056 58.245 58.200 -0.019 0.000 1.445 169 S CB -1.594 61.605 63.200 -0.001 0.000 0.854 169 S HN 2.223 nan 8.310 nan 0.000 1.094 170 V N 1.881 121.757 119.914 -0.063 0.000 2.715 170 V HA 0.887 5.043 4.120 0.061 0.000 0.299 170 V C 1.106 177.228 176.094 0.047 0.000 1.054 170 V CA 0.681 62.974 62.300 -0.011 0.000 1.077 170 V CB 1.255 33.026 31.823 -0.088 0.000 0.972 170 V HN 1.019 nan 8.190 nan 0.000 0.484 171 G N 1.722 110.606 108.800 0.139 0.000 2.938 171 G HA2 0.936 4.933 3.960 0.061 0.000 0.258 171 G HA3 0.936 4.933 3.960 0.061 0.000 0.258 171 G C -0.102 174.890 174.900 0.154 0.000 1.356 171 G CA -0.569 44.600 45.100 0.114 0.000 1.052 171 G HN 1.827 nan 8.290 nan 0.000 0.550 172 G N -2.013 106.814 108.800 0.044 0.000 2.339 172 G HA2 0.499 4.496 3.960 0.061 0.000 0.302 172 G HA3 0.499 4.496 3.960 0.061 0.000 0.302 172 G C -1.078 173.810 174.900 -0.021 0.000 1.425 172 G CA -0.119 44.961 45.100 -0.033 0.000 0.899 172 G HN 1.117 nan 8.290 nan 0.000 0.619 173 S N -0.180 115.513 115.700 -0.013 0.000 2.503 173 S HA 0.752 5.259 4.470 0.061 0.000 0.301 173 S C -0.176 174.451 174.600 0.045 0.000 1.087 173 S CA -0.587 57.630 58.200 0.028 0.000 1.042 173 S CB 1.802 65.034 63.200 0.053 0.000 1.043 173 S HN 0.818 nan 8.310 nan 0.000 0.489 174 M N 4.285 123.913 119.600 0.046 0.000 2.018 174 M HA 0.449 4.965 4.480 0.061 0.000 0.311 174 M C -1.816 174.520 176.300 0.061 0.000 0.928 174 M CA -0.635 54.692 55.300 0.045 0.000 0.911 174 M CB 0.290 32.890 32.600 0.000 0.000 1.447 174 M HN 0.468 nan 8.290 nan 0.000 0.407 175 I N 6.711 127.320 120.570 0.064 0.000 2.287 175 I HA 0.292 4.498 4.170 0.061 0.000 0.290 175 I C -0.053 176.049 176.117 -0.024 0.000 1.069 175 I CA -0.345 60.944 61.300 -0.018 0.000 1.237 175 I CB 0.154 38.088 38.000 -0.111 0.000 1.418 175 I HN 0.726 nan 8.210 nan 0.000 0.481 176 I N 5.106 125.698 120.570 0.037 0.000 2.416 176 I HA 0.272 4.478 4.170 0.061 0.000 0.288 176 I C 1.325 177.505 176.117 0.106 0.000 1.051 176 I CA 0.246 61.630 61.300 0.141 0.000 1.375 176 I CB 1.046 39.172 38.000 0.211 0.000 1.407 176 I HN 0.865 nan 8.210 nan 0.000 0.516 177 G N 4.087 113.002 108.800 0.191 0.000 2.148 177 G HA2 -0.109 3.887 3.960 0.061 0.000 0.254 177 G HA3 -0.109 3.887 3.960 0.061 0.000 0.254 177 G C 0.230 175.145 174.900 0.026 0.000 0.981 177 G CA -0.052 45.141 45.100 0.155 0.000 0.670 177 G HN 1.215 nan 8.290 nan 0.000 0.528 178 G N -1.384 107.300 108.800 -0.193 0.000 2.506 178 G HA2 0.605 4.601 3.960 0.061 0.000 0.292 178 G HA3 0.605 4.601 3.960 0.061 0.000 0.292 178 G C -1.267 173.390 174.900 -0.406 0.000 1.425 178 G CA -0.570 44.329 45.100 -0.335 0.000 0.788 178 G HN 0.750 nan 8.290 nan 0.000 0.490 179 I N 1.038 121.551 120.570 -0.095 0.000 2.406 179 I HA 0.301 4.507 4.170 0.061 0.000 0.290 179 I C -0.972 175.393 176.117 0.413 0.000 0.999 179 I CA -0.701 60.703 61.300 0.173 0.000 1.124 179 I CB 2.126 40.287 38.000 0.268 0.000 1.289 179 I HN 0.341 nan 8.210 nan 0.000 0.441 180 D N 4.868 125.508 120.400 0.401 0.000 2.317 180 D HA 0.078 4.755 4.640 0.061 0.000 0.234 180 D C 0.854 177.293 176.300 0.231 0.000 1.112 180 D CA -0.162 54.072 54.000 0.390 0.000 0.840 180 D CB 0.944 41.899 40.800 0.259 0.000 1.078 180 D HN 0.537 nan 8.370 nan 0.000 0.486 181 H N 1.850 121.002 119.070 0.136 0.000 2.457 181 H HA -0.140 4.454 4.556 0.063 0.000 0.297 181 H C 2.015 177.190 175.328 -0.255 0.000 1.092 181 H CA 2.106 58.107 56.048 -0.079 0.000 1.309 181 H CB 0.508 30.223 29.762 -0.078 0.000 1.382 181 H HN 0.359 nan 8.280 nan 0.000 0.535 182 S N -0.687 114.961 115.700 -0.087 0.000 2.489 182 S HA -0.021 4.486 4.470 0.061 0.000 0.228 182 S C 1.905 176.380 174.600 -0.208 0.000 0.995 182 S CA 0.417 58.531 58.200 -0.144 0.000 0.934 182 S CB -0.240 62.927 63.200 -0.056 0.000 0.771 182 S HN 0.419 nan 8.310 nan 0.000 0.522 183 L N 0.054 121.101 121.223 -0.294 0.000 2.313 183 L HA 0.198 4.574 4.340 0.061 0.000 0.214 183 L C 1.033 177.725 176.870 -0.296 0.000 1.119 183 L CA 0.393 54.999 54.840 -0.389 0.000 0.809 183 L CB -0.729 40.867 42.059 -0.773 0.000 0.933 183 L HN 0.581 nan 8.230 nan 0.000 0.449 184 Y N -1.249 118.785 120.300 -0.443 0.000 2.662 184 Y HA 0.677 5.261 4.550 0.056 0.000 0.335 184 Y C -0.183 175.592 175.900 -0.207 0.000 1.066 184 Y CA -1.506 56.440 58.100 -0.257 0.000 1.116 184 Y CB 1.144 39.511 38.460 -0.156 0.000 1.308 184 Y HN -0.114 nan 8.280 nan 0.000 0.502 185 T N -0.842 113.721 114.554 0.015 0.000 2.893 185 T HA 0.725 5.111 4.350 0.061 0.000 0.291 185 T C 0.284 175.024 174.700 0.068 0.000 1.028 185 T CA -0.062 61.988 62.100 -0.083 0.000 0.995 185 T CB 0.999 69.844 68.868 -0.039 0.000 1.051 185 T HN 2.271 nan 8.240 nan 0.000 0.470 186 G N 2.119 110.922 108.800 0.005 0.000 2.539 186 G HA2 -0.101 3.896 3.960 0.061 0.000 0.256 186 G HA3 -0.101 3.896 3.960 0.061 0.000 0.256 186 G C -0.190 174.800 174.900 0.150 0.000 1.233 186 G CA -0.192 44.955 45.100 0.078 0.000 0.936 186 G HN 1.377 nan 8.290 nan 0.000 0.571 187 S N -0.246 115.536 115.700 0.137 0.000 2.489 187 S HA 0.617 5.123 4.470 0.061 0.000 0.291 187 S C 0.265 174.847 174.600 -0.031 0.000 1.151 187 S CA -0.507 57.715 58.200 0.038 0.000 1.082 187 S CB 1.560 64.689 63.200 -0.118 0.000 1.019 187 S HN 0.659 nan 8.310 nan 0.000 0.492 188 L N 3.334 124.443 121.223 -0.191 0.000 2.278 188 L HA 0.340 4.716 4.340 0.061 0.000 0.287 188 L C -1.287 175.263 176.870 -0.532 0.000 1.072 188 L CA -0.341 54.251 54.840 -0.413 0.000 0.819 188 L CB 0.310 42.053 42.059 -0.527 0.000 1.176 188 L HN 0.688 nan 8.230 nan 0.000 0.435 189 W N 3.672 124.595 121.300 -0.628 0.000 2.478 189 W HA 0.406 5.107 4.660 0.068 0.000 0.318 189 W C -0.538 175.450 176.519 -0.887 0.000 1.062 189 W CA -0.167 56.707 57.345 -0.786 0.000 1.210 189 W CB 0.924 29.607 29.460 -1.295 0.000 1.325 189 W HN 0.257 nan 8.180 nan 0.000 0.496 190 Y N 1.305 121.455 120.300 -0.250 0.000 2.419 190 Y HA 0.556 5.144 4.550 0.064 0.000 0.328 190 Y C 0.630 176.645 175.900 0.190 0.000 1.162 190 Y CA -0.665 57.387 58.100 -0.081 0.000 1.174 190 Y CB 2.021 40.436 38.460 -0.075 0.000 1.228 190 Y HN 0.196 nan 8.280 nan 0.000 0.473 191 T N 3.841 118.656 114.554 0.435 0.000 2.886 191 T HA 0.501 4.887 4.350 0.061 0.000 0.292 191 T C -2.941 171.911 174.700 0.255 0.000 1.012 191 T CA -2.551 59.796 62.100 0.412 0.000 0.982 191 T CB 1.153 70.259 68.868 0.397 0.000 1.018 191 T HN 0.234 nan 8.240 nan 0.000 0.451 192 P HA 0.227 nan 4.420 nan 0.000 0.269 192 P C -0.539 176.859 177.300 0.164 0.000 1.211 192 P CA -0.057 63.135 63.100 0.152 0.000 0.781 192 P CB 0.342 32.117 31.700 0.125 0.000 0.877 193 I N 2.103 122.774 120.570 0.168 0.000 2.442 193 I HA 0.227 4.434 4.170 0.061 0.000 0.279 193 I C 1.851 178.088 176.117 0.200 0.000 1.081 193 I CA -0.415 61.020 61.300 0.224 0.000 1.197 193 I CB 0.330 38.504 38.000 0.291 0.000 1.394 193 I HN 0.424 nan 8.210 nan 0.000 0.488 194 R N 3.548 124.164 120.500 0.193 0.000 2.227 194 R HA -0.171 4.206 4.340 0.061 0.000 0.246 194 R C 0.880 177.269 176.300 0.149 0.000 1.119 194 R CA 1.861 58.059 56.100 0.164 0.000 0.930 194 R CB 0.204 30.615 30.300 0.185 0.000 0.912 194 R HN 0.451 nan 8.270 nan 0.000 0.435 195 R N 0.150 120.786 120.500 0.227 0.000 2.621 195 R HA 0.123 4.499 4.340 0.061 0.000 0.284 195 R C -1.241 175.215 176.300 0.261 0.000 0.998 195 R CA -0.359 55.844 56.100 0.172 0.000 0.895 195 R CB 1.782 32.118 30.300 0.060 0.000 1.195 195 R HN 0.247 nan 8.270 nan 0.000 0.450 196 E N 4.604 124.804 120.200 -0.000 0.000 2.346 196 E HA 0.006 4.393 4.350 0.061 0.000 0.317 196 E C 0.233 176.761 176.600 -0.120 0.000 1.404 196 E CA 0.025 56.198 56.400 -0.378 0.000 1.534 196 E CB 0.145 29.331 29.700 -0.856 0.000 1.309 196 E HN 0.491 nan 8.360 nan 0.000 0.499 197 W N 0.182 121.465 121.300 -0.029 0.000 4.082 197 W HA 0.189 4.886 4.660 0.060 0.000 0.205 197 W C 0.067 176.638 176.519 0.087 0.000 1.080 197 W CA -0.049 57.322 57.345 0.043 0.000 2.482 197 W CB -0.488 29.011 29.460 0.065 0.000 1.155 197 W HN -0.038 nan 8.180 nan 0.000 0.738 198 Y N -0.352 119.636 120.300 -0.519 0.000 2.593 198 Y HA 0.364 4.950 4.550 0.061 0.000 0.330 198 Y C -0.228 175.572 175.900 -0.165 0.000 1.223 198 Y CA -0.906 56.856 58.100 -0.564 0.000 1.350 198 Y CB 0.525 38.402 38.460 -0.973 0.000 1.499 198 Y HN -0.193 nan 8.280 nan 0.000 0.554 199 Y N 1.057 121.523 120.300 0.275 0.000 2.817 199 Y HA 0.128 4.715 4.550 0.062 0.000 0.339 199 Y C 0.088 176.120 175.900 0.221 0.000 1.281 199 Y CA -0.524 57.758 58.100 0.304 0.000 1.564 199 Y CB 0.009 38.662 38.460 0.323 0.000 1.628 199 Y HN 0.393 nan 8.280 nan 0.000 0.489 200 E N 2.605 123.029 120.200 0.373 0.000 2.257 200 E HA 0.315 4.701 4.350 0.061 0.000 0.278 200 E C -0.467 176.300 176.600 0.278 0.000 1.049 200 E CA -0.438 56.150 56.400 0.314 0.000 0.876 200 E CB 0.711 30.707 29.700 0.494 0.000 1.035 200 E HN 0.425 nan 8.360 nan 0.000 0.419 201 V N 2.061 122.097 119.914 0.203 0.000 3.285 201 V HA 0.706 4.862 4.120 0.061 0.000 0.302 201 V C -0.313 175.851 176.094 0.116 0.000 1.247 201 V CA -0.899 61.492 62.300 0.152 0.000 1.035 201 V CB 1.359 33.250 31.823 0.113 0.000 1.223 201 V HN 0.668 nan 8.190 nan 0.000 0.475 202 I N 0.617 121.225 120.570 0.064 0.000 2.571 202 I HA 0.464 4.670 4.170 0.061 0.000 0.289 202 I C -1.406 174.699 176.117 -0.019 0.000 1.115 202 I CA -0.360 60.972 61.300 0.053 0.000 1.045 202 I CB 2.027 40.074 38.000 0.077 0.000 1.238 202 I HN 0.494 nan 8.210 nan 0.000 0.424 203 I N 6.340 126.906 120.570 -0.006 0.000 2.440 203 I HA 0.201 4.407 4.170 0.061 0.000 0.294 203 I C 0.899 177.013 176.117 -0.006 0.000 0.995 203 I CA -0.040 61.212 61.300 -0.079 0.000 1.306 203 I CB 1.585 39.519 38.000 -0.110 0.000 1.407 203 I HN 0.437 nan 8.210 nan 0.000 0.501 204 V N 2.626 122.505 119.914 -0.058 0.000 3.330 204 V HA 0.553 4.709 4.120 0.061 0.000 0.309 204 V C 0.169 176.228 176.094 -0.058 0.000 1.481 204 V CA -0.332 61.973 62.300 0.008 0.000 1.068 204 V CB -0.413 31.408 31.823 -0.005 0.000 0.935 204 V HN 0.839 nan 8.190 nan 0.000 0.453 205 R N -0.152 120.206 120.500 -0.236 0.000 3.513 205 R HA 0.580 4.956 4.340 0.061 0.000 0.243 205 R C -2.565 173.475 176.300 -0.433 0.000 1.033 205 R CA -0.231 55.649 56.100 -0.366 0.000 1.083 205 R CB 2.026 31.957 30.300 -0.615 0.000 1.246 205 R HN 0.071 nan 8.270 nan 0.000 0.526 206 V N 2.850 122.480 119.914 -0.474 0.000 2.914 206 V HA 0.638 4.795 4.120 0.061 0.000 0.314 206 V C -1.045 174.967 176.094 -0.138 0.000 1.084 206 V CA -0.619 61.492 62.300 -0.315 0.000 0.963 206 V CB 2.155 33.698 31.823 -0.466 0.000 1.025 206 V HN 0.891 nan 8.190 nan 0.000 0.432 207 E N 2.596 122.766 120.200 -0.048 0.000 2.397 207 E HA 0.515 4.901 4.350 0.061 0.000 0.293 207 E C -1.944 174.664 176.600 0.013 0.000 0.930 207 E CA -0.850 55.538 56.400 -0.020 0.000 0.793 207 E CB 1.939 31.624 29.700 -0.025 0.000 1.259 207 E HN 0.320 nan 8.360 nan 0.000 0.406 208 I N 2.826 123.403 120.570 0.013 0.000 2.325 208 I HA 0.194 4.400 4.170 0.061 0.000 0.291 208 I C 0.167 176.314 176.117 0.051 0.000 1.019 208 I CA -0.326 60.999 61.300 0.041 0.000 1.302 208 I CB 0.308 38.324 38.000 0.028 0.000 1.401 208 I HN 0.652 nan 8.210 nan 0.000 0.485 209 N N 5.471 124.219 118.700 0.079 0.000 2.725 209 N HA -0.194 4.582 4.740 0.061 0.000 0.251 209 N C 1.047 176.584 175.510 0.045 0.000 1.031 209 N CA 1.211 54.305 53.050 0.074 0.000 0.720 209 N CB -0.930 37.602 38.487 0.074 0.000 0.930 209 N HN 1.089 nan 8.380 nan 0.000 0.543 210 G N -0.959 107.866 108.800 0.040 0.000 2.175 210 G HA2 -0.375 3.621 3.960 0.061 0.000 0.265 210 G HA3 -0.375 3.621 3.960 0.061 0.000 0.265 210 G C -0.080 174.818 174.900 -0.004 0.000 0.979 210 G CA 0.779 45.892 45.100 0.022 0.000 0.663 210 G HN 0.733 nan 8.290 nan 0.000 0.533 211 Q N 0.612 120.408 119.800 -0.006 0.000 2.348 211 Q HA 0.403 4.780 4.340 0.061 0.000 0.265 211 Q C -0.385 175.593 176.000 -0.038 0.000 0.998 211 Q CA -0.891 54.898 55.803 -0.024 0.000 0.831 211 Q CB 0.770 29.499 28.738 -0.015 0.000 1.251 211 Q HN 0.216 nan 8.270 nan 0.000 0.456 212 D N 3.192 123.554 120.400 -0.063 0.000 2.629 212 D HA -0.137 4.539 4.640 0.061 0.000 0.228 212 D C 0.598 176.877 176.300 -0.036 0.000 1.127 212 D CA 0.367 54.322 54.000 -0.076 0.000 0.855 212 D CB 1.024 41.771 40.800 -0.088 0.000 1.180 212 D HN 0.605 nan 8.370 nan 0.000 0.484 213 L N 3.888 125.105 121.223 -0.010 0.000 2.270 213 L HA 0.056 4.433 4.340 0.061 0.000 0.210 213 L C 1.033 177.925 176.870 0.037 0.000 1.104 213 L CA 0.915 55.773 54.840 0.030 0.000 0.804 213 L CB -0.454 41.662 42.059 0.095 0.000 0.937 213 L HN 0.699 nan 8.230 nan 0.000 0.450 214 K N 0.355 120.781 120.400 0.044 0.000 3.898 214 K HA -0.199 4.157 4.320 0.061 0.000 0.282 214 K C -0.755 175.848 176.600 0.004 0.000 1.014 214 K CA 0.478 56.774 56.287 0.016 0.000 0.848 214 K CB -0.901 31.588 32.500 -0.018 0.000 1.469 214 K HN 0.316 nan 8.250 nan 0.000 0.446 215 M N 0.536 120.142 119.600 0.011 0.000 2.658 215 M HA 0.200 4.717 4.480 0.061 0.000 0.295 215 M C -0.502 175.691 176.300 -0.179 0.000 1.248 215 M CA -1.045 54.175 55.300 -0.133 0.000 0.843 215 M CB 1.472 33.906 32.600 -0.277 0.000 1.749 215 M HN 0.201 nan 8.290 nan 0.000 0.464 216 D N 0.745 121.024 120.400 -0.202 0.000 2.382 216 D HA 0.082 4.758 4.640 0.061 0.000 0.259 216 D C 1.129 177.276 176.300 -0.255 0.000 1.224 216 D CA -0.218 53.691 54.000 -0.153 0.000 0.894 216 D CB 0.822 41.552 40.800 -0.117 0.000 1.127 216 D HN 0.736 nan 8.370 nan 0.000 0.487 217 c N 3.478 122.021 118.600 -0.096 0.000 2.385 217 c HA -0.074 4.533 4.570 0.061 0.000 0.312 217 c C 1.837 175.925 174.090 -0.004 0.000 1.472 217 c CA -0.075 56.284 56.329 0.050 0.000 1.775 217 c CB -1.050 41.599 42.510 0.232 0.000 1.662 217 c HN 0.597 nan 8.230 nan 0.000 0.583 218 K N 0.335 120.686 120.400 -0.083 0.000 2.243 218 K HA -0.018 4.338 4.320 0.061 0.000 0.201 218 K C 2.041 178.615 176.600 -0.042 0.000 1.051 218 K CA 0.801 57.086 56.287 -0.004 0.000 0.970 218 K CB -0.074 32.433 32.500 0.011 0.000 0.755 218 K HN 0.460 nan 8.250 nan 0.000 0.465 219 E N -0.012 120.054 120.200 -0.223 0.000 2.274 219 E HA -0.128 4.258 4.350 0.061 0.000 0.194 219 E C 1.531 178.077 176.600 -0.090 0.000 0.996 219 E CA 1.008 57.297 56.400 -0.186 0.000 0.840 219 E CB -0.060 29.466 29.700 -0.289 0.000 0.772 219 E HN 0.477 nan 8.360 nan 0.000 0.491 220 Y N 0.725 121.059 120.300 0.057 0.000 2.314 220 Y HA -0.028 4.562 4.550 0.067 0.000 0.293 220 Y C 1.349 177.281 175.900 0.055 0.000 1.129 220 Y CA 0.544 58.672 58.100 0.046 0.000 1.201 220 Y CB 0.220 38.693 38.460 0.021 0.000 0.999 220 Y HN 0.009 nan 8.280 nan 0.000 0.541 221 N N -0.683 118.140 118.700 0.206 0.000 2.389 221 N HA -0.030 4.747 4.740 0.061 0.000 0.260 221 N C -0.862 174.723 175.510 0.125 0.000 1.191 221 N CA -0.158 52.990 53.050 0.162 0.000 0.885 221 N CB -0.021 38.579 38.487 0.188 0.000 1.162 221 N HN 0.187 nan 8.380 nan 0.000 0.512 222 Y N 3.001 123.257 120.300 -0.073 0.000 2.697 222 Y HA 0.078 4.663 4.550 0.060 0.000 0.349 222 Y C 0.933 176.621 175.900 -0.353 0.000 1.120 222 Y CA 0.246 58.184 58.100 -0.268 0.000 1.468 222 Y CB -0.297 38.039 38.460 -0.206 0.000 1.182 222 Y HN 0.193 nan 8.280 nan 0.000 0.525 223 D N 2.295 122.155 120.400 -0.901 0.000 3.418 223 D HA -0.186 4.491 4.640 0.061 0.000 0.228 223 D C -0.826 175.473 176.300 -0.002 0.000 0.866 223 D CA 1.858 55.450 54.000 -0.680 0.000 2.122 223 D CB -1.051 39.372 40.800 -0.628 0.000 1.232 223 D HN 0.720 nan 8.370 nan 0.000 0.566 224 K N -0.874 119.518 120.400 -0.013 0.000 2.809 224 K HA 0.654 5.011 4.320 0.061 0.000 0.293 224 K C -1.613 175.013 176.600 0.043 0.000 1.061 224 K CA -0.784 55.582 56.287 0.133 0.000 0.837 224 K CB 1.167 33.809 32.500 0.236 0.000 1.524 224 K HN 0.067 nan 8.250 nan 0.000 0.370 225 S N 0.447 116.192 115.700 0.074 0.000 2.538 225 S HA 0.739 5.246 4.470 0.061 0.000 0.288 225 S C -0.980 173.640 174.600 0.033 0.000 1.108 225 S CA -0.823 57.403 58.200 0.042 0.000 0.971 225 S CB 0.773 64.016 63.200 0.071 0.000 1.041 225 S HN 0.574 nan 8.310 nan 0.000 0.483 226 I N -0.511 120.059 120.570 0.000 0.000 2.894 226 I HA 0.751 4.957 4.170 0.061 0.000 0.302 226 I C -1.296 174.887 176.117 0.110 0.000 1.188 226 I CA -1.252 60.070 61.300 0.038 0.000 1.014 226 I CB 1.887 39.817 38.000 -0.116 0.000 1.242 226 I HN 0.267 nan 8.210 nan 0.000 0.430 227 V N 2.639 122.684 119.914 0.220 0.000 2.364 227 V HA 0.400 4.557 4.120 0.061 0.000 0.272 227 V C -0.811 175.457 176.094 0.291 0.000 1.036 227 V CA 0.162 62.621 62.300 0.265 0.000 0.880 227 V CB 0.760 32.769 31.823 0.310 0.000 0.991 227 V HN 0.792 nan 8.190 nan 0.000 0.460 228 D N 3.060 123.580 120.400 0.201 0.000 2.346 228 D HA 0.207 4.883 4.640 0.061 0.000 0.255 228 D C 1.180 177.553 176.300 0.122 0.000 1.276 228 D CA 0.070 54.163 54.000 0.154 0.000 0.941 228 D CB 1.545 42.401 40.800 0.093 0.000 1.199 228 D HN 0.466 nan 8.370 nan 0.000 0.537 229 S N 1.281 117.052 115.700 0.118 0.000 2.440 229 S HA -0.073 4.433 4.470 0.061 0.000 0.238 229 S C 1.915 176.549 174.600 0.057 0.000 1.010 229 S CA 0.849 59.101 58.200 0.087 0.000 0.972 229 S CB -0.182 63.038 63.200 0.033 0.000 0.774 229 S HN 0.409 nan 8.310 nan 0.000 0.501 230 G N 0.170 108.982 108.800 0.019 0.000 2.920 230 G HA2 0.273 4.269 3.960 0.061 0.000 0.208 230 G HA3 0.273 4.269 3.960 0.061 0.000 0.208 230 G C 0.166 175.060 174.900 -0.010 0.000 1.159 230 G CA 0.218 45.298 45.100 -0.033 0.000 0.784 230 G HN 0.493 nan 8.290 nan 0.000 0.535 231 T N -0.561 114.014 114.554 0.034 0.000 2.841 231 T HA 0.400 4.786 4.350 0.061 0.000 0.283 231 T C 1.093 175.832 174.700 0.066 0.000 1.000 231 T CA -0.394 61.731 62.100 0.041 0.000 0.977 231 T CB 2.049 70.941 68.868 0.039 0.000 0.979 231 T HN -0.060 nan 8.240 nan 0.000 0.446 232 T N 2.843 117.433 114.554 0.060 0.000 2.894 232 T HA 0.060 4.447 4.350 0.061 0.000 0.258 232 T C 0.894 175.635 174.700 0.069 0.000 1.043 232 T CA 0.751 62.894 62.100 0.071 0.000 1.141 232 T CB -0.037 68.864 68.868 0.055 0.000 0.873 232 T HN 0.373 nan 8.240 nan 0.000 0.449 233 N N 1.356 120.087 118.700 0.052 0.000 2.495 233 N HA 0.294 5.070 4.740 0.061 0.000 0.280 233 N C -0.842 174.699 175.510 0.052 0.000 1.168 233 N CA -0.569 52.506 53.050 0.042 0.000 0.978 233 N CB 0.508 39.010 38.487 0.024 0.000 1.191 233 N HN 0.071 nan 8.380 nan 0.000 0.497 234 L N 2.159 123.412 121.223 0.050 0.000 2.363 234 L HA 0.300 4.676 4.340 0.061 0.000 0.286 234 L C -0.571 176.344 176.870 0.075 0.000 1.106 234 L CA -0.114 54.765 54.840 0.066 0.000 0.859 234 L CB -0.491 41.606 42.059 0.064 0.000 1.223 234 L HN 0.442 nan 8.230 nan 0.000 0.446 235 R N 5.744 126.282 120.500 0.063 0.000 2.265 235 R HA 0.647 5.023 4.340 0.061 0.000 0.319 235 R C -0.884 175.466 176.300 0.083 0.000 1.006 235 R CA -0.494 55.641 56.100 0.057 0.000 0.880 235 R CB 1.492 31.801 30.300 0.014 0.000 1.077 235 R HN 0.608 nan 8.270 nan 0.000 0.454 236 L N 4.151 125.457 121.223 0.138 0.000 2.354 236 L HA 0.562 4.938 4.340 0.061 0.000 0.269 236 L C -2.242 174.717 176.870 0.149 0.000 1.005 236 L CA -2.809 52.133 54.840 0.171 0.000 0.819 236 L CB 1.914 44.132 42.059 0.265 0.000 1.311 236 L HN 0.281 nan 8.230 nan 0.000 0.423 237 P HA -0.070 nan 4.420 nan 0.000 0.271 237 P C 0.350 177.744 177.300 0.156 0.000 1.228 237 P CA -0.072 63.098 63.100 0.116 0.000 0.797 237 P CB 0.614 32.403 31.700 0.147 0.000 0.914 238 K N 1.605 122.088 120.400 0.138 0.000 1.991 238 K HA -0.244 4.112 4.320 0.061 0.000 0.212 238 K C 1.858 178.557 176.600 0.165 0.000 1.049 238 K CA 2.041 58.410 56.287 0.137 0.000 0.932 238 K CB -0.407 32.157 32.500 0.108 0.000 0.717 238 K HN 0.232 nan 8.250 nan 0.000 0.441 239 K N 0.360 120.829 120.400 0.116 0.000 2.026 239 K HA -0.119 4.237 4.320 0.061 0.000 0.208 239 K C 1.986 178.636 176.600 0.083 0.000 1.048 239 K CA 1.604 57.933 56.287 0.070 0.000 0.929 239 K CB 0.014 32.518 32.500 0.007 0.000 0.713 239 K HN 0.046 nan 8.250 nan 0.000 0.439 240 V N 1.092 121.071 119.914 0.110 0.000 2.515 240 V HA -0.206 3.950 4.120 0.061 0.000 0.250 240 V C 2.029 178.214 176.094 0.152 0.000 1.058 240 V CA 1.584 63.966 62.300 0.136 0.000 1.064 240 V CB -0.689 31.261 31.823 0.210 0.000 0.675 240 V HN 0.298 nan 8.190 nan 0.000 0.461 241 F N 1.571 121.568 119.950 0.077 0.000 2.069 241 F HA -0.183 4.381 4.527 0.062 0.000 0.298 241 F C 2.384 178.223 175.800 0.065 0.000 1.113 241 F CA 2.177 60.227 58.000 0.083 0.000 1.214 241 F CB -0.272 38.780 39.000 0.087 0.000 0.978 241 F HN 0.189 nan 8.300 nan 0.000 0.474 242 E N 0.346 120.594 120.200 0.079 0.000 2.038 242 E HA -0.256 4.131 4.350 0.061 0.000 0.195 242 E C 2.402 178.920 176.600 -0.137 0.000 1.000 242 E CA 1.243 57.620 56.400 -0.038 0.000 0.803 242 E CB -0.624 29.115 29.700 0.065 0.000 0.750 242 E HN 0.497 nan 8.360 nan 0.000 0.448 243 A N 1.613 124.393 122.820 -0.067 0.000 1.903 243 A HA -0.269 4.088 4.320 0.061 0.000 0.219 243 A C 2.427 179.946 177.584 -0.109 0.000 1.191 243 A CA 2.262 54.260 52.037 -0.066 0.000 0.638 243 A CB -0.942 18.051 19.000 -0.012 0.000 0.823 243 A HN 0.330 nan 8.150 nan 0.000 0.451 244 A N -0.800 121.940 122.820 -0.133 0.000 1.877 244 A HA -0.002 4.354 4.320 0.061 0.000 0.216 244 A C 2.206 179.651 177.584 -0.232 0.000 1.186 244 A CA 1.889 53.835 52.037 -0.152 0.000 0.620 244 A CB -0.981 17.940 19.000 -0.132 0.000 0.822 244 A HN 0.531 nan 8.150 nan 0.000 0.443 245 V N 0.281 119.954 119.914 -0.401 0.000 2.626 245 V HA -0.226 3.930 4.120 0.061 0.000 0.252 245 V C 2.445 178.263 176.094 -0.460 0.000 1.067 245 V CA 2.244 64.260 62.300 -0.472 0.000 1.081 245 V CB -0.715 30.744 31.823 -0.607 0.000 0.686 245 V HN 0.682 nan 8.190 nan 0.000 0.468 246 K N 0.154 120.361 120.400 -0.322 0.000 2.007 246 K HA -0.164 4.193 4.320 0.061 0.000 0.206 246 K C 2.544 179.007 176.600 -0.227 0.000 1.047 246 K CA 1.620 57.747 56.287 -0.266 0.000 0.937 246 K CB -0.340 32.057 32.500 -0.172 0.000 0.718 246 K HN 0.347 nan 8.250 nan 0.000 0.438 247 S N 0.888 116.489 115.700 -0.165 0.000 2.365 247 S HA -0.174 4.332 4.470 0.061 0.000 0.221 247 S C 1.987 176.521 174.600 -0.110 0.000 1.037 247 S CA 1.753 59.887 58.200 -0.111 0.000 1.060 247 S CB -0.403 62.755 63.200 -0.071 0.000 0.974 247 S HN 0.369 nan 8.310 nan 0.000 0.427 248 I N 1.248 121.753 120.570 -0.109 0.000 2.194 248 I HA -0.263 3.944 4.170 0.061 0.000 0.246 248 I C 2.648 178.691 176.117 -0.123 0.000 1.093 248 I CA 1.701 62.981 61.300 -0.032 0.000 1.355 248 I CB -0.368 37.660 38.000 0.045 0.000 1.046 248 I HN 0.373 nan 8.210 nan 0.000 0.413 249 K N 0.983 121.147 120.400 -0.394 0.000 2.032 249 K HA -0.222 4.134 4.320 0.061 0.000 0.209 249 K C 2.215 178.675 176.600 -0.232 0.000 1.048 249 K CA 1.594 57.557 56.287 -0.541 0.000 0.927 249 K CB -0.160 31.904 32.500 -0.727 0.000 0.712 249 K HN 0.320 nan 8.250 nan 0.000 0.441 250 A N 1.013 123.725 122.820 -0.180 0.000 1.865 250 A HA -0.171 4.186 4.320 0.061 0.000 0.217 250 A C 2.334 179.875 177.584 -0.071 0.000 1.191 250 A CA 2.133 54.103 52.037 -0.112 0.000 0.623 250 A CB -1.021 17.924 19.000 -0.092 0.000 0.826 250 A HN 0.485 nan 8.150 nan 0.000 0.444 251 A N -0.112 122.682 122.820 -0.043 0.000 2.070 251 A HA -0.026 4.331 4.320 0.061 0.000 0.220 251 A C 2.237 179.808 177.584 -0.021 0.000 1.159 251 A CA 2.091 54.123 52.037 -0.009 0.000 0.656 251 A CB -0.659 18.365 19.000 0.039 0.000 0.800 251 A HN 0.894 nan 8.150 nan 0.000 0.453 252 S N -0.160 115.525 115.700 -0.025 0.000 2.535 252 S HA -0.017 4.489 4.470 0.061 0.000 0.214 252 S C 1.671 176.214 174.600 -0.094 0.000 0.980 252 S CA 0.730 58.884 58.200 -0.076 0.000 0.907 252 S CB -0.444 62.771 63.200 0.025 0.000 0.790 252 S HN 0.912 nan 8.310 nan 0.000 0.510 253 S N 2.196 117.845 115.700 -0.085 0.000 2.453 253 S HA -0.290 4.217 4.470 0.061 0.000 0.250 253 S C 1.630 176.158 174.600 -0.120 0.000 1.044 253 S CA 1.903 60.039 58.200 -0.107 0.000 1.010 253 S CB -1.828 61.321 63.200 -0.086 0.000 0.793 253 S HN 0.568 nan 8.310 nan 0.000 0.493 254 T N 1.572 116.062 114.554 -0.106 0.000 2.778 254 T HA -0.057 4.330 4.350 0.061 0.000 0.269 254 T C 0.659 175.291 174.700 -0.113 0.000 1.050 254 T CA 1.497 63.543 62.100 -0.090 0.000 1.137 254 T CB -0.250 68.575 68.868 -0.072 0.000 0.860 254 T HN 0.701 nan 8.240 nan 0.000 0.468 255 E N 0.119 120.205 120.200 -0.189 0.000 2.293 255 E HA 0.400 4.787 4.350 0.061 0.000 0.270 255 E C -0.872 175.333 176.600 -0.658 0.000 0.879 255 E CA -0.895 55.322 56.400 -0.305 0.000 0.756 255 E CB 1.481 31.089 29.700 -0.152 0.000 1.208 255 E HN -0.058 nan 8.360 nan 0.000 0.428 256 K N 1.988 122.011 120.400 -0.628 0.000 2.208 256 K HA 0.576 4.932 4.320 0.061 0.000 0.247 256 K C -0.832 175.318 176.600 -0.750 0.000 0.953 256 K CA -0.514 55.423 56.287 -0.582 0.000 0.837 256 K CB 1.179 33.555 32.500 -0.206 0.000 1.131 256 K HN 0.385 nan 8.250 nan 0.000 0.431 257 F N 1.301 121.352 119.950 0.168 0.000 2.576 257 F HA 0.346 4.908 4.527 0.058 0.000 0.313 257 F C -1.803 174.067 175.800 0.116 0.000 1.078 257 F CA -2.222 55.765 58.000 -0.022 0.000 0.921 257 F CB 1.505 40.237 39.000 -0.446 0.000 1.232 257 F HN 0.316 nan 8.300 nan 0.000 0.459 258 P HA -0.002 nan 4.420 nan 0.000 0.265 258 P C -0.147 177.327 177.300 0.289 0.000 1.187 258 P CA 0.083 63.304 63.100 0.202 0.000 0.766 258 P CB 0.922 32.699 31.700 0.128 0.000 0.820 259 D N 2.537 123.101 120.400 0.274 0.000 2.239 259 D HA -0.142 4.535 4.640 0.061 0.000 0.202 259 D C 2.156 178.615 176.300 0.266 0.000 0.993 259 D CA 1.882 56.067 54.000 0.309 0.000 0.874 259 D CB -0.692 40.228 40.800 0.200 0.000 0.922 259 D HN 0.642 nan 8.370 nan 0.000 0.464 260 G N -0.225 108.693 108.800 0.196 0.000 2.408 260 G HA2 -0.261 3.736 3.960 0.061 0.000 0.217 260 G HA3 -0.261 3.736 3.960 0.061 0.000 0.217 260 G C 1.420 176.404 174.900 0.140 0.000 1.150 260 G CA 0.288 45.477 45.100 0.149 0.000 0.776 260 G HN 0.264 nan 8.290 nan 0.000 0.542 261 F N 0.817 120.746 119.950 -0.035 0.000 2.026 261 F HA -0.083 4.479 4.527 0.058 0.000 0.296 261 F C 2.282 177.981 175.800 -0.168 0.000 1.133 261 F CA 1.517 59.404 58.000 -0.187 0.000 1.188 261 F CB -0.538 38.191 39.000 -0.451 0.000 0.968 261 F HN 0.233 nan 8.300 nan 0.000 0.476 262 W N 0.293 121.571 121.300 -0.036 0.000 2.560 262 W HA -0.066 4.627 4.660 0.056 0.000 0.252 262 W C 1.781 178.271 176.519 -0.049 0.000 1.242 262 W CA 0.226 57.366 57.345 -0.340 0.000 1.242 262 W CB -0.451 28.910 29.460 -0.166 0.000 1.136 262 W HN 0.080 nan 8.180 nan 0.000 0.625 263 L N 0.094 121.433 121.223 0.193 0.000 2.693 263 L HA 0.299 4.675 4.340 0.061 0.000 0.235 263 L C 1.853 178.799 176.870 0.128 0.000 1.127 263 L CA 0.603 55.565 54.840 0.203 0.000 0.914 263 L CB -0.260 41.900 42.059 0.167 0.000 1.193 263 L HN 0.227 nan 8.230 nan 0.000 0.502 264 G N 0.280 109.122 108.800 0.070 0.000 2.189 264 G HA2 -0.341 3.655 3.960 0.061 0.000 0.267 264 G HA3 -0.341 3.655 3.960 0.061 0.000 0.267 264 G C 0.792 175.711 174.900 0.031 0.000 0.975 264 G CA 0.831 45.955 45.100 0.040 0.000 0.644 264 G HN 0.482 nan 8.290 nan 0.000 0.537 265 E N -0.126 120.102 120.200 0.047 0.000 2.208 265 E HA 0.052 4.438 4.350 0.061 0.000 0.193 265 E C 1.378 178.009 176.600 0.051 0.000 0.988 265 E CA 0.843 57.273 56.400 0.050 0.000 0.828 265 E CB 0.066 29.803 29.700 0.061 0.000 0.763 265 E HN 0.725 nan 8.360 nan 0.000 0.478 266 Q N 0.143 119.982 119.800 0.065 0.000 2.416 266 Q HA 0.523 4.899 4.340 0.061 0.000 0.279 266 Q C -1.171 174.905 176.000 0.127 0.000 1.101 266 Q CA -1.058 54.795 55.803 0.083 0.000 0.830 266 Q CB 2.201 30.998 28.738 0.098 0.000 1.402 266 Q HN -0.029 nan 8.270 nan 0.000 0.445 267 L N -2.024 119.262 121.223 0.104 0.000 2.365 267 L HA 0.769 5.145 4.340 0.061 0.000 0.273 267 L C -0.869 176.013 176.870 0.019 0.000 1.000 267 L CA -0.887 54.033 54.840 0.133 0.000 0.819 267 L CB 1.315 43.406 42.059 0.054 0.000 1.284 267 L HN 0.282 nan 8.230 nan 0.000 0.418 268 V N 1.208 121.101 119.914 -0.035 0.000 2.617 268 V HA 0.688 4.845 4.120 0.061 0.000 0.298 268 V C -0.002 175.795 176.094 -0.495 0.000 1.048 268 V CA -0.141 61.873 62.300 -0.476 0.000 0.964 268 V CB 1.478 32.652 31.823 -1.082 0.000 1.004 268 V HN 1.080 nan 8.190 nan 0.000 0.466 269 c N 2.560 120.751 118.600 -0.682 0.000 2.971 269 c HA 0.756 5.362 4.570 0.061 0.000 0.310 269 c C -0.920 172.765 174.090 -0.676 0.000 1.285 269 c CA -1.019 55.036 56.329 -0.457 0.000 1.593 269 c CB 1.930 44.299 42.510 -0.235 0.000 2.076 269 c HN 0.882 nan 8.230 nan 0.000 0.472 270 W N -0.075 121.225 121.300 0.001 0.000 3.118 270 W HA 0.384 5.084 4.660 0.067 0.000 0.328 270 W C -0.932 175.578 176.519 -0.014 0.000 1.239 270 W CA -0.430 56.909 57.345 -0.010 0.000 1.176 270 W CB 1.172 30.612 29.460 -0.033 0.000 1.433 270 W HN 0.688 nan 8.180 nan 0.000 0.562 271 Q N 1.007 120.934 119.800 0.211 0.000 2.428 271 Q HA 0.285 4.661 4.340 0.061 0.000 0.276 271 Q C 0.499 176.564 176.000 0.109 0.000 1.059 271 Q CA 0.253 56.125 55.803 0.114 0.000 0.923 271 Q CB 0.205 28.996 28.738 0.088 0.000 1.283 271 Q HN 0.373 nan 8.270 nan 0.000 0.447 272 A N 2.313 125.175 122.820 0.070 0.000 2.538 272 A HA 0.237 4.594 4.320 0.061 0.000 0.280 272 A C 1.276 178.898 177.584 0.063 0.000 0.987 272 A CA 0.795 52.868 52.037 0.060 0.000 0.992 272 A CB -1.534 17.491 19.000 0.041 0.000 0.841 272 A HN 1.274 nan 8.150 nan 0.000 0.478 273 G N 2.636 111.481 108.800 0.075 0.000 2.305 273 G HA2 -0.174 3.823 3.960 0.061 0.000 0.287 273 G HA3 -0.174 3.823 3.960 0.061 0.000 0.287 273 G C 0.580 175.490 174.900 0.017 0.000 1.036 273 G CA 1.262 46.400 45.100 0.064 0.000 0.887 273 G HN 2.357 nan 8.290 nan 0.000 0.505 274 T N -2.496 112.055 114.554 -0.005 0.000 3.308 274 T HA 0.480 4.866 4.350 0.061 0.000 0.270 274 T C 0.612 175.157 174.700 -0.260 0.000 0.992 274 T CA 0.450 62.512 62.100 -0.064 0.000 0.931 274 T CB 0.397 69.275 68.868 0.015 0.000 1.142 274 T HN 0.355 nan 8.240 nan 0.000 0.525 275 T N 5.182 119.447 114.554 -0.481 0.000 2.888 275 T HA 0.223 4.610 4.350 0.061 0.000 0.301 275 T C -1.802 172.303 174.700 -0.993 0.000 1.001 275 T CA -0.883 60.563 62.100 -1.090 0.000 1.147 275 T CB 0.897 68.741 68.868 -1.707 0.000 0.931 275 T HN 0.215 nan 8.240 nan 0.000 0.541 276 P HA 0.048 nan 4.420 nan 0.000 0.246 276 P C 0.532 177.767 177.300 -0.109 0.000 1.686 276 P CA -0.221 62.608 63.100 -0.451 0.000 0.867 276 P CB -0.371 31.088 31.700 -0.401 0.000 1.733 277 W N 2.290 123.488 121.300 -0.169 0.000 2.275 277 W HA -0.290 4.411 4.660 0.068 0.000 0.321 277 W C 1.804 178.374 176.519 0.086 0.000 1.269 277 W CA 1.413 58.716 57.345 -0.071 0.000 1.274 277 W CB -1.323 28.066 29.460 -0.118 0.000 1.141 277 W HN 0.281 nan 8.180 nan 0.000 0.493 278 N N 1.100 119.950 118.700 0.251 0.000 2.551 278 N HA -0.076 4.701 4.740 0.061 0.000 0.199 278 N C 0.945 176.516 175.510 0.100 0.000 1.277 278 N CA 1.258 54.384 53.050 0.127 0.000 0.870 278 N CB -0.770 37.704 38.487 -0.021 0.000 1.028 278 N HN 0.474 nan 8.380 nan 0.000 0.452 279 I N -5.316 115.339 120.570 0.141 0.000 4.139 279 I HA 0.403 4.610 4.170 0.061 0.000 0.320 279 I C -0.516 175.596 176.117 -0.008 0.000 1.290 279 I CA -0.602 60.689 61.300 -0.015 0.000 1.253 279 I CB 0.040 37.941 38.000 -0.166 0.000 1.122 279 I HN -0.194 nan 8.210 nan 0.000 0.421 280 F N 4.810 124.891 119.950 0.218 0.000 2.412 280 F HA 0.470 5.029 4.527 0.053 0.000 0.348 280 F C -1.875 174.091 175.800 0.277 0.000 1.102 280 F CA -2.215 55.984 58.000 0.332 0.000 1.196 280 F CB 0.148 39.396 39.000 0.414 0.000 1.144 280 F HN -0.081 nan 8.300 nan 0.000 0.541 281 P HA 0.194 nan 4.420 nan 0.000 0.276 281 P C -0.799 176.711 177.300 0.350 0.000 1.261 281 P CA -0.297 62.984 63.100 0.302 0.000 0.800 281 P CB 1.587 33.421 31.700 0.223 0.000 1.066 282 V N -1.208 118.846 119.914 0.234 0.000 2.863 282 V HA 0.568 4.724 4.120 0.061 0.000 0.307 282 V C -0.009 176.207 176.094 0.202 0.000 1.061 282 V CA -0.726 61.705 62.300 0.218 0.000 1.024 282 V CB 0.714 32.617 31.823 0.133 0.000 1.049 282 V HN 0.307 nan 8.190 nan 0.000 0.471 283 I N 2.595 123.287 120.570 0.204 0.000 2.465 283 I HA 0.529 4.735 4.170 0.061 0.000 0.291 283 I C -0.202 175.960 176.117 0.076 0.000 1.014 283 I CA -0.224 61.156 61.300 0.133 0.000 1.093 283 I CB 2.120 40.205 38.000 0.142 0.000 1.267 283 I HN 0.725 nan 8.210 nan 0.000 0.431 284 S N 6.824 122.538 115.700 0.024 0.000 2.500 284 S HA 0.685 5.192 4.470 0.061 0.000 0.301 284 S C -0.569 173.977 174.600 -0.090 0.000 1.092 284 S CA -0.662 57.506 58.200 -0.054 0.000 1.030 284 S CB 1.823 64.985 63.200 -0.064 0.000 1.031 284 S HN 0.356 nan 8.310 nan 0.000 0.483 285 L N 3.066 124.158 121.223 -0.218 0.000 2.356 285 L HA 0.506 4.882 4.340 0.061 0.000 0.277 285 L C -1.498 175.124 176.870 -0.413 0.000 0.996 285 L CA -0.783 53.908 54.840 -0.248 0.000 0.822 285 L CB 1.131 43.030 42.059 -0.267 0.000 1.256 285 L HN 0.636 nan 8.230 nan 0.000 0.413 286 Y N 3.946 123.999 120.300 -0.411 0.000 2.341 286 Y HA 0.487 5.071 4.550 0.058 0.000 0.340 286 Y C -0.036 175.572 175.900 -0.486 0.000 0.997 286 Y CA -0.351 57.482 58.100 -0.445 0.000 1.149 286 Y CB 1.183 39.427 38.460 -0.360 0.000 1.171 286 Y HN 0.333 nan 8.280 nan 0.000 0.494 287 L N 4.555 125.379 121.223 -0.664 0.000 2.329 287 L HA 0.455 4.832 4.340 0.061 0.000 0.279 287 L C 0.164 176.758 176.870 -0.460 0.000 1.014 287 L CA -0.961 53.521 54.840 -0.597 0.000 0.814 287 L CB 1.584 43.154 42.059 -0.815 0.000 1.257 287 L HN 0.608 nan 8.230 nan 0.000 0.424 288 M N 2.553 122.049 119.600 -0.173 0.000 2.338 288 M HA 0.069 4.585 4.480 0.061 0.000 0.360 288 M C 0.679 177.005 176.300 0.044 0.000 1.547 288 M CA 0.374 55.652 55.300 -0.037 0.000 1.001 288 M CB 0.313 32.929 32.600 0.026 0.000 2.008 288 M HN 0.780 nan 8.290 nan 0.000 0.464 289 G N 4.119 112.991 108.800 0.121 0.000 2.588 289 G HA2 0.123 4.120 3.960 0.061 0.000 0.278 289 G HA3 0.123 4.120 3.960 0.061 0.000 0.278 289 G C 0.184 175.236 174.900 0.252 0.000 1.307 289 G CA -0.373 44.921 45.100 0.324 0.000 1.016 289 G HN 0.900 nan 8.290 nan 0.000 0.503 290 E N -1.553 118.808 120.200 0.268 0.000 2.076 290 E HA -0.015 4.371 4.350 0.061 0.000 0.190 290 E C 0.731 177.407 176.600 0.126 0.000 0.979 290 E CA 0.277 56.779 56.400 0.170 0.000 0.807 290 E CB 0.089 29.870 29.700 0.134 0.000 0.761 290 E HN 0.120 nan 8.360 nan 0.000 0.454 291 V N 3.152 123.150 119.914 0.139 0.000 2.555 291 V HA -0.010 4.146 4.120 0.061 0.000 0.286 291 V C 0.609 176.762 176.094 0.099 0.000 1.044 291 V CA -0.294 62.069 62.300 0.104 0.000 1.026 291 V CB 0.854 32.741 31.823 0.107 0.000 0.981 291 V HN 0.337 nan 8.190 nan 0.000 0.480 292 T N 2.847 117.445 114.554 0.073 0.000 2.903 292 T HA -0.075 4.312 4.350 0.061 0.000 0.299 292 T C 0.863 175.604 174.700 0.068 0.000 1.041 292 T CA 0.404 62.542 62.100 0.064 0.000 1.138 292 T CB -0.201 68.696 68.868 0.048 0.000 1.040 292 T HN 0.873 nan 8.240 nan 0.000 0.524 293 N N 0.077 118.815 118.700 0.065 0.000 2.732 293 N HA -0.205 4.572 4.740 0.061 0.000 0.250 293 N C -0.157 175.403 175.510 0.083 0.000 1.097 293 N CA 1.444 54.533 53.050 0.064 0.000 0.812 293 N CB -0.840 37.678 38.487 0.052 0.000 1.148 293 N HN 0.979 nan 8.380 nan 0.000 0.572 294 Q N 0.690 120.551 119.800 0.102 0.000 2.337 294 Q HA 0.560 4.937 4.340 0.061 0.000 0.266 294 Q C -0.676 175.412 176.000 0.146 0.000 1.023 294 Q CA -0.486 55.394 55.803 0.128 0.000 0.829 294 Q CB 1.553 30.381 28.738 0.150 0.000 1.306 294 Q HN 0.291 nan 8.270 nan 0.000 0.449 295 S N 2.351 118.136 115.700 0.141 0.000 2.607 295 S HA 0.812 5.318 4.470 0.061 0.000 0.273 295 S C -1.019 173.612 174.600 0.051 0.000 1.148 295 S CA -0.803 57.454 58.200 0.095 0.000 0.833 295 S CB 0.995 64.226 63.200 0.052 0.000 1.130 295 S HN 0.586 nan 8.310 nan 0.000 0.470 296 F N -0.616 119.247 119.950 -0.146 0.000 2.654 296 F HA 0.954 5.512 4.527 0.051 0.000 0.334 296 F C -0.503 175.088 175.800 -0.348 0.000 1.078 296 F CA -1.338 56.410 58.000 -0.421 0.000 0.986 296 F CB 1.211 39.669 39.000 -0.905 0.000 1.362 296 F HN 0.947 nan 8.300 nan 0.000 0.498 297 R N 1.648 121.964 120.500 -0.307 0.000 2.673 297 R HA 0.776 5.152 4.340 0.061 0.000 0.281 297 R C -1.612 174.479 176.300 -0.349 0.000 0.991 297 R CA -0.933 54.787 56.100 -0.633 0.000 0.896 297 R CB 2.147 31.706 30.300 -1.236 0.000 1.201 297 R HN 0.976 nan 8.270 nan 0.000 0.457 298 I N -0.253 120.063 120.570 -0.423 0.000 2.404 298 I HA 0.578 4.785 4.170 0.061 0.000 0.293 298 I C -1.149 174.932 176.117 -0.060 0.000 0.992 298 I CA -0.688 60.431 61.300 -0.303 0.000 1.149 298 I CB 2.420 39.905 38.000 -0.859 0.000 1.315 298 I HN 0.605 nan 8.210 nan 0.000 0.446 299 T N 7.342 121.994 114.554 0.163 0.000 2.829 299 T HA 0.631 5.018 4.350 0.061 0.000 0.280 299 T C 0.074 174.895 174.700 0.202 0.000 0.999 299 T CA -0.503 61.680 62.100 0.139 0.000 0.983 299 T CB 2.043 70.949 68.868 0.063 0.000 0.968 299 T HN 0.705 nan 8.240 nan 0.000 0.446 300 I N 0.293 120.962 120.570 0.165 0.000 3.449 300 I HA 0.782 4.989 4.170 0.061 0.000 0.294 300 I C -1.305 174.847 176.117 0.058 0.000 1.163 300 I CA -1.455 59.892 61.300 0.078 0.000 1.010 300 I CB 1.295 39.371 38.000 0.127 0.000 1.307 300 I HN 0.456 nan 8.210 nan 0.000 0.518 301 L N 0.155 121.342 121.223 -0.059 0.000 2.283 301 L HA 0.528 4.905 4.340 0.061 0.000 0.259 301 L C -1.815 174.735 176.870 -0.533 0.000 1.027 301 L CA -1.710 53.029 54.840 -0.168 0.000 0.828 301 L CB 2.018 43.963 42.059 -0.190 0.000 1.380 301 L HN 0.387 nan 8.230 nan 0.000 0.425 302 P HA -0.180 nan 4.420 nan 0.000 0.216 302 P C 0.868 177.723 177.300 -0.742 0.000 1.150 302 P CA 1.278 63.795 63.100 -0.971 0.000 0.837 302 P CB 0.267 31.785 31.700 -0.302 0.000 0.786 303 Q N -0.674 118.677 119.800 -0.749 0.000 2.449 303 Q HA -0.180 4.196 4.340 0.061 0.000 0.214 303 Q C 2.076 177.888 176.000 -0.314 0.000 0.986 303 Q CA 1.482 56.882 55.803 -0.672 0.000 0.893 303 Q CB -0.565 27.727 28.738 -0.744 0.000 0.940 303 Q HN 0.361 nan 8.270 nan 0.000 0.477 304 Q N -2.040 117.569 119.800 -0.318 0.000 2.274 304 Q HA 0.018 4.394 4.340 0.061 0.000 0.198 304 Q C 1.110 177.074 176.000 -0.061 0.000 0.955 304 Q CA 0.904 56.626 55.803 -0.134 0.000 0.859 304 Q CB -0.045 28.650 28.738 -0.071 0.000 0.956 304 Q HN 0.668 nan 8.270 nan 0.000 0.516 305 Y N -1.233 119.047 120.300 -0.032 0.000 2.490 305 Y HA 0.409 4.991 4.550 0.054 0.000 0.281 305 Y C -0.052 175.781 175.900 -0.113 0.000 1.174 305 Y CA -0.134 57.910 58.100 -0.093 0.000 1.295 305 Y CB -0.156 38.222 38.460 -0.137 0.000 1.062 305 Y HN -0.138 nan 8.280 nan 0.000 0.522 306 L N 3.133 124.356 121.223 0.001 0.000 2.504 306 L HA 0.378 4.755 4.340 0.061 0.000 0.249 306 L C 0.204 177.216 176.870 0.237 0.000 1.120 306 L CA -0.577 54.342 54.840 0.132 0.000 0.997 306 L CB 0.422 42.475 42.059 -0.010 0.000 1.349 306 L HN 0.128 nan 8.230 nan 0.000 0.439 307 R N 4.210 124.818 120.500 0.180 0.000 2.538 307 R HA 0.133 4.509 4.340 0.061 0.000 0.282 307 R C -2.210 174.242 176.300 0.253 0.000 1.009 307 R CA -0.710 55.497 56.100 0.179 0.000 1.063 307 R CB 0.574 30.934 30.300 0.100 0.000 0.945 307 R HN 0.160 nan 8.270 nan 0.000 0.414 308 P HA 0.069 nan 4.420 nan 0.000 0.275 308 P C -1.053 176.214 177.300 -0.055 0.000 1.228 308 P CA -0.260 62.860 63.100 0.034 0.000 0.786 308 P CB 1.368 33.110 31.700 0.071 0.000 0.927 309 V N 2.414 122.228 119.914 -0.167 0.000 2.735 309 V HA 0.206 4.362 4.120 0.061 0.000 0.310 309 V C 0.821 176.845 176.094 -0.117 0.000 1.061 309 V CA -0.809 61.431 62.300 -0.100 0.000 0.913 309 V CB 1.785 33.566 31.823 -0.071 0.000 1.005 309 V HN 0.549 nan 8.190 nan 0.000 0.428 316 Q N 1.537 121.331 119.800 -0.011 0.000 2.412 316 Q HA 0.484 4.861 4.340 0.061 0.000 0.298 316 Q C -1.176 174.825 176.000 0.002 0.000 0.938 316 Q CA 0.183 55.985 55.803 -0.002 0.000 0.968 316 Q CB -0.986 27.754 28.738 0.004 0.000 1.187 316 Q HN 0.588 nan 8.270 nan 0.000 0.421 317 D N 0.324 120.717 120.400 -0.011 0.000 2.531 317 D HA 0.403 5.079 4.640 0.061 0.000 0.244 317 D C -1.348 174.935 176.300 -0.028 0.000 1.090 317 D CA -0.515 53.481 54.000 -0.006 0.000 0.989 317 D CB 1.290 42.072 40.800 -0.030 0.000 1.433 317 D HN -0.049 nan 8.370 nan 0.000 0.492 318 D N 0.613 121.010 120.400 -0.004 0.000 2.461 318 D HA 0.330 5.006 4.640 0.061 0.000 0.240 318 D C -0.811 175.341 176.300 -0.247 0.000 1.094 318 D CA -0.238 53.701 54.000 -0.102 0.000 0.868 318 D CB 0.628 41.478 40.800 0.084 0.000 1.062 318 D HN 0.211 nan 8.370 nan 0.000 0.530 319 c N 2.398 120.741 118.600 -0.429 0.000 2.366 319 c HA 0.648 5.254 4.570 0.061 0.000 0.345 319 c C -0.419 173.280 174.090 -0.653 0.000 1.209 319 c CA -0.717 55.386 56.329 -0.376 0.000 2.050 319 c CB -0.253 42.138 42.510 -0.199 0.000 2.359 319 c HN 0.492 nan 8.230 nan 0.000 0.527 320 Y N 0.141 120.479 120.300 0.064 0.000 2.576 320 Y HA 0.584 5.173 4.550 0.065 0.000 0.346 320 Y C -0.059 175.935 175.900 0.157 0.000 1.018 320 Y CA -0.974 57.202 58.100 0.126 0.000 1.050 320 Y CB 1.253 39.823 38.460 0.184 0.000 1.280 320 Y HN 0.568 nan 8.280 nan 0.000 0.474 321 K N 2.085 122.636 120.400 0.252 0.000 2.323 321 K HA 0.421 4.778 4.320 0.061 0.000 0.259 321 K C -1.407 175.241 176.600 0.080 0.000 0.947 321 K CA -0.633 55.730 56.287 0.127 0.000 0.819 321 K CB 0.872 33.411 32.500 0.065 0.000 1.109 321 K HN 0.617 nan 8.250 nan 0.000 0.429 322 F N 3.874 123.623 119.950 -0.336 0.000 2.557 322 F HA 0.135 4.697 4.527 0.058 0.000 0.384 322 F C 0.554 176.332 175.800 -0.037 0.000 1.057 322 F CA 0.357 58.178 58.000 -0.298 0.000 1.169 322 F CB 0.744 39.306 39.000 -0.729 0.000 1.070 322 F HN 0.729 nan 8.300 nan 0.000 0.554 323 A N 7.394 129.974 122.820 -0.400 0.000 2.415 323 A HA 0.329 4.685 4.320 0.061 0.000 0.248 323 A C 0.334 177.753 177.584 -0.275 0.000 1.299 323 A CA -0.181 51.726 52.037 -0.217 0.000 0.899 323 A CB -0.843 18.122 19.000 -0.057 0.000 0.997 323 A HN 0.621 nan 8.150 nan 0.000 0.506 324 I N 1.744 121.941 120.570 -0.622 0.000 2.355 324 I HA 0.313 4.520 4.170 0.061 0.000 0.288 324 I C 0.108 176.477 176.117 0.419 0.000 0.999 324 I CA -0.256 60.951 61.300 -0.155 0.000 1.163 324 I CB 1.727 39.580 38.000 -0.244 0.000 1.316 324 I HN 0.285 nan 8.210 nan 0.000 0.454 325 S N 4.652 120.520 115.700 0.280 0.000 2.667 325 S HA 0.501 5.008 4.470 0.061 0.000 0.292 325 S C -0.738 173.613 174.600 -0.414 0.000 1.126 325 S CA -0.894 57.273 58.200 -0.056 0.000 0.881 325 S CB 2.080 65.239 63.200 -0.069 0.000 1.132 325 S HN 0.619 nan 8.310 nan 0.000 0.492 326 Q N 0.156 119.389 119.800 -0.945 0.000 2.317 326 Q HA 0.568 4.944 4.340 0.061 0.000 0.229 326 Q C -0.650 175.218 176.000 -0.220 0.000 0.984 326 Q CA -0.295 55.154 55.803 -0.590 0.000 0.911 326 Q CB 1.130 29.508 28.738 -0.601 0.000 1.217 326 Q HN 0.849 nan 8.270 nan 0.000 0.501 327 S N -0.260 115.377 115.700 -0.104 0.000 2.550 327 S HA 0.344 4.850 4.470 0.061 0.000 0.270 327 S C -0.658 173.914 174.600 -0.047 0.000 1.145 327 S CA -0.133 58.029 58.200 -0.064 0.000 0.852 327 S CB 1.448 64.621 63.200 -0.045 0.000 1.119 327 S HN 0.658 nan 8.310 nan 0.000 0.465 328 S N 0.699 116.365 115.700 -0.057 0.000 2.629 328 S HA 0.198 4.705 4.470 0.061 0.000 0.236 328 S C 0.459 174.978 174.600 -0.135 0.000 1.010 328 S CA 0.262 58.423 58.200 -0.066 0.000 0.981 328 S CB -0.096 63.087 63.200 -0.029 0.000 0.919 328 S HN 0.884 nan 8.310 nan 0.000 0.514 329 T N -0.069 114.406 114.554 -0.131 0.000 3.293 329 T HA 0.658 5.044 4.350 0.061 0.000 0.276 329 T C 0.816 175.405 174.700 -0.185 0.000 1.003 329 T CA -0.121 61.887 62.100 -0.154 0.000 0.916 329 T CB 0.089 68.898 68.868 -0.097 0.000 1.134 329 T HN 1.046 nan 8.240 nan 0.000 0.530 330 G N 1.039 109.706 108.800 -0.223 0.000 2.631 330 G HA2 -0.059 3.937 3.960 0.061 0.000 0.504 330 G HA3 -0.059 3.937 3.960 0.061 0.000 0.504 330 G C -0.499 174.355 174.900 -0.077 0.000 1.306 330 G CA -0.787 44.211 45.100 -0.170 0.000 0.897 330 G HN 0.409 nan 8.290 nan 0.000 0.520 331 T N 0.004 114.543 114.554 -0.026 0.000 2.845 331 T HA 0.536 4.922 4.350 0.061 0.000 0.288 331 T C 0.222 174.917 174.700 -0.007 0.000 0.980 331 T CA 0.028 62.138 62.100 0.016 0.000 1.071 331 T CB 1.406 70.307 68.868 0.056 0.000 0.941 331 T HN 1.154 nan 8.240 nan 0.000 0.487 332 V N 5.567 125.486 119.914 0.009 0.000 2.340 332 V HA 0.257 4.413 4.120 0.061 0.000 0.277 332 V C 0.188 176.310 176.094 0.047 0.000 1.017 332 V CA -0.693 61.612 62.300 0.008 0.000 0.820 332 V CB 0.900 32.718 31.823 -0.008 0.000 1.028 332 V HN 0.913 nan 8.190 nan 0.000 0.436 333 M N 3.910 123.549 119.600 0.065 0.000 2.869 333 M HA 0.280 4.796 4.480 0.061 0.000 0.299 333 M C 1.167 177.541 176.300 0.125 0.000 1.508 333 M CA 0.268 55.627 55.300 0.098 0.000 1.551 333 M CB -0.178 32.487 32.600 0.108 0.000 1.384 333 M HN 0.673 nan 8.290 nan 0.000 0.491 334 G N 1.612 110.478 108.800 0.111 0.000 3.086 334 G HA2 0.417 4.413 3.960 0.061 0.000 0.159 334 G HA3 0.417 4.413 3.960 0.061 0.000 0.159 334 G C 0.958 175.941 174.900 0.139 0.000 1.654 334 G CA 0.338 45.507 45.100 0.115 0.000 1.078 334 G HN 0.662 nan 8.290 nan 0.000 0.558 335 A N -1.017 121.884 122.820 0.135 0.000 1.898 335 A HA 0.108 4.465 4.320 0.061 0.000 0.214 335 A C 2.569 180.238 177.584 0.141 0.000 1.183 335 A CA 2.340 54.472 52.037 0.158 0.000 0.622 335 A CB -0.954 18.162 19.000 0.193 0.000 0.824 335 A HN 1.001 nan 8.150 nan 0.000 0.444 336 V N -0.934 119.054 119.914 0.123 0.000 2.439 336 V HA -0.274 3.883 4.120 0.061 0.000 0.253 336 V C 2.150 178.328 176.094 0.139 0.000 1.074 336 V CA 1.708 64.077 62.300 0.116 0.000 1.076 336 V CB -1.066 30.826 31.823 0.115 0.000 0.664 336 V HN 0.432 nan 8.190 nan 0.000 0.461 337 I N -0.347 120.331 120.570 0.180 0.000 2.272 337 I HA -0.068 4.138 4.170 0.061 0.000 0.235 337 I C 2.672 178.996 176.117 0.346 0.000 1.071 337 I CA 1.822 63.292 61.300 0.283 0.000 1.374 337 I CB -0.862 37.298 38.000 0.267 0.000 1.121 337 I HN 0.281 nan 8.210 nan 0.000 0.420 338 M N 0.399 120.179 119.600 0.298 0.000 2.116 338 M HA -0.266 4.250 4.480 0.061 0.000 0.255 338 M C 1.661 178.028 176.300 0.111 0.000 1.075 338 M CA 1.768 57.221 55.300 0.254 0.000 1.087 338 M CB -0.687 32.003 32.600 0.150 0.000 1.340 338 M HN 0.241 nan 8.290 nan 0.000 0.402 339 E N -0.361 119.874 120.200 0.057 0.000 2.501 339 E HA -0.110 4.276 4.350 0.061 0.000 0.203 339 E C 1.597 178.139 176.600 -0.098 0.000 1.072 339 E CA 0.573 56.976 56.400 0.004 0.000 0.885 339 E CB -0.282 29.458 29.700 0.065 0.000 0.813 339 E HN 0.659 nan 8.360 nan 0.000 0.556 340 G N -0.239 108.369 108.800 -0.320 0.000 3.079 340 G HA2 0.202 4.198 3.960 0.061 0.000 0.233 340 G HA3 0.202 4.198 3.960 0.061 0.000 0.233 340 G C 0.136 174.372 174.900 -1.107 0.000 1.062 340 G CA -0.252 44.356 45.100 -0.820 0.000 0.809 340 G HN -0.003 nan 8.290 nan 0.000 0.535 341 F N -1.802 118.120 119.950 -0.046 0.000 2.664 341 F HA 0.567 5.122 4.527 0.046 0.000 0.329 341 F C -1.060 174.720 175.800 -0.033 0.000 1.090 341 F CA -1.785 56.188 58.000 -0.044 0.000 0.978 341 F CB 1.334 40.352 39.000 0.029 0.000 1.378 341 F HN -0.137 nan 8.300 nan 0.000 0.495 342 Y N 1.925 122.216 120.300 -0.015 0.000 2.491 342 Y HA 0.641 5.226 4.550 0.057 0.000 0.334 342 Y C -1.060 174.602 175.900 -0.397 0.000 0.969 342 Y CA -1.554 56.441 58.100 -0.175 0.000 1.241 342 Y CB 0.602 38.960 38.460 -0.169 0.000 1.105 342 Y HN 0.290 nan 8.280 nan 0.000 0.503 343 V N 7.364 126.850 119.914 -0.713 0.000 2.364 343 V HA 0.284 4.441 4.120 0.061 0.000 0.272 343 V C -0.362 175.063 176.094 -1.114 0.000 1.036 343 V CA -0.850 60.802 62.300 -1.081 0.000 0.880 343 V CB 1.117 32.335 31.823 -1.007 0.000 0.991 343 V HN 0.508 nan 8.190 nan 0.000 0.460 344 V N 6.247 125.462 119.914 -1.165 0.000 2.333 344 V HA 0.353 4.509 4.120 0.061 0.000 0.274 344 V C -0.167 175.402 176.094 -0.874 0.000 1.028 344 V CA -0.257 61.509 62.300 -0.891 0.000 0.851 344 V CB 0.717 32.121 31.823 -0.698 0.000 1.000 344 V HN 0.722 nan 8.190 nan 0.000 0.456 345 F N 3.046 122.450 119.950 -0.910 0.000 2.605 345 F HA 0.223 4.788 4.527 0.063 0.000 0.352 345 F C 0.944 176.352 175.800 -0.653 0.000 1.236 345 F CA -0.444 56.949 58.000 -1.011 0.000 1.267 345 F CB 0.184 38.067 39.000 -1.862 0.000 1.632 345 F HN 0.451 nan 8.300 nan 0.000 0.639 346 D N 2.340 122.601 120.400 -0.231 0.000 2.455 346 D HA 0.051 4.728 4.640 0.061 0.000 0.234 346 D C 1.288 177.607 176.300 0.032 0.000 1.224 346 D CA 0.121 54.088 54.000 -0.055 0.000 0.999 346 D CB 0.396 41.203 40.800 0.011 0.000 1.072 346 D HN 0.413 nan 8.370 nan 0.000 0.514 347 R N 2.297 122.863 120.500 0.110 0.000 2.115 347 R HA 0.007 4.383 4.340 0.061 0.000 0.226 347 R C 2.167 178.594 176.300 0.212 0.000 1.100 347 R CA 1.133 57.389 56.100 0.261 0.000 0.980 347 R CB -0.009 30.513 30.300 0.371 0.000 0.875 347 R HN 0.433 nan 8.270 nan 0.000 0.445 348 A N 1.442 124.350 122.820 0.146 0.000 1.892 348 A HA -0.178 4.178 4.320 0.061 0.000 0.218 348 A C 1.651 179.273 177.584 0.062 0.000 1.188 348 A CA 1.400 53.496 52.037 0.099 0.000 0.631 348 A CB -0.247 18.791 19.000 0.065 0.000 0.822 348 A HN 0.221 nan 8.150 nan 0.000 0.447 349 R N -1.254 119.263 120.500 0.028 0.000 2.586 349 R HA 0.226 4.602 4.340 0.061 0.000 0.306 349 R C -0.037 176.273 176.300 0.017 0.000 1.079 349 R CA 0.212 56.307 56.100 -0.010 0.000 1.083 349 R CB -0.043 30.201 30.300 -0.093 0.000 1.306 349 R HN 0.521 nan 8.270 nan 0.000 0.567 350 K N 1.930 122.378 120.400 0.081 0.000 3.490 350 K HA -0.276 4.080 4.320 0.061 0.000 0.273 350 K C -0.902 175.760 176.600 0.104 0.000 0.916 350 K CA 0.904 57.261 56.287 0.117 0.000 0.718 350 K CB -0.578 31.973 32.500 0.085 0.000 1.477 350 K HN 0.531 nan 8.250 nan 0.000 0.452 351 R N -0.108 120.448 120.500 0.093 0.000 2.829 351 R HA 0.741 5.117 4.340 0.061 0.000 0.267 351 R C -0.887 175.448 176.300 0.059 0.000 1.051 351 R CA -1.175 54.988 56.100 0.105 0.000 0.927 351 R CB 1.049 31.401 30.300 0.087 0.000 1.292 351 R HN 0.081 nan 8.270 nan 0.000 0.445 352 I N 0.244 120.874 120.570 0.099 0.000 2.586 352 I HA 0.417 4.623 4.170 0.061 0.000 0.288 352 I C -0.397 175.562 176.117 -0.263 0.000 1.147 352 I CA -0.929 60.251 61.300 -0.199 0.000 1.047 352 I CB 2.420 40.218 38.000 -0.336 0.000 1.244 352 I HN 0.875 nan 8.210 nan 0.000 0.429 353 G N 4.591 112.935 108.800 -0.760 0.000 2.425 353 G HA2 0.742 4.738 3.960 0.061 0.000 0.302 353 G HA3 0.742 4.738 3.960 0.061 0.000 0.302 353 G C -1.407 172.930 174.900 -0.939 0.000 1.159 353 G CA -0.191 44.239 45.100 -1.117 0.000 0.865 353 G HN 0.331 nan 8.290 nan 0.000 0.515 354 F N 0.401 119.946 119.950 -0.674 0.000 2.539 354 F HA 0.682 5.245 4.527 0.060 0.000 0.318 354 F C 0.386 175.970 175.800 -0.360 0.000 1.135 354 F CA -0.481 57.225 58.000 -0.489 0.000 0.915 354 F CB 2.520 41.238 39.000 -0.470 0.000 1.176 354 F HN 0.727 nan 8.300 nan 0.000 0.440 355 A N 1.939 124.703 122.820 -0.094 0.000 2.527 355 A HA 0.817 5.173 4.320 0.061 0.000 0.293 355 A C -1.333 176.381 177.584 0.216 0.000 1.117 355 A CA -0.861 51.183 52.037 0.011 0.000 0.723 355 A CB 1.187 20.034 19.000 -0.256 0.000 1.313 355 A HN 0.417 nan 8.150 nan 0.000 0.411 356 V N 1.300 121.336 119.914 0.203 0.000 2.585 356 V HA 0.232 4.388 4.120 0.061 0.000 0.296 356 V C 1.104 177.233 176.094 0.059 0.000 1.035 356 V CA 0.185 62.543 62.300 0.096 0.000 1.084 356 V CB 1.254 33.083 31.823 0.010 0.000 0.953 356 V HN 0.847 nan 8.190 nan 0.000 0.483 357 S N 3.586 119.236 115.700 -0.084 0.000 2.481 357 S HA 0.399 4.905 4.470 0.061 0.000 0.276 357 S C 1.144 175.810 174.600 0.110 0.000 1.247 357 S CA -0.139 58.069 58.200 0.014 0.000 1.053 357 S CB 1.017 64.199 63.200 -0.030 0.000 0.925 357 S HN 0.972 nan 8.310 nan 0.000 0.491 358 A N 3.450 126.308 122.820 0.064 0.000 2.209 358 A HA 0.013 4.370 4.320 0.061 0.000 0.212 358 A C 1.838 179.458 177.584 0.060 0.000 1.158 358 A CA 0.990 53.058 52.037 0.052 0.000 0.742 358 A CB -0.924 18.059 19.000 -0.028 0.000 0.790 358 A HN 1.098 nan 8.150 nan 0.000 0.472 359 c N -1.554 117.088 118.600 0.070 0.000 3.228 359 c HA 0.285 4.892 4.570 0.061 0.000 0.290 359 c C 1.093 175.213 174.090 0.049 0.000 1.301 359 c CA -0.040 56.313 56.329 0.039 0.000 1.703 359 c CB -1.535 40.985 42.510 0.017 0.000 2.141 359 c HN 0.707 nan 8.230 nan 0.000 0.656 360 H N 1.761 120.821 119.070 -0.017 0.000 2.948 360 H HA 0.330 4.918 4.556 0.054 0.000 0.351 360 H C -0.583 174.773 175.328 0.047 0.000 1.079 360 H CA 0.589 56.620 56.048 -0.029 0.000 1.407 360 H CB 0.531 30.220 29.762 -0.121 0.000 1.373 360 H HN 0.201 nan 8.280 nan 0.000 0.605 361 V N 6.403 126.223 119.914 -0.156 0.000 2.555 361 V HA 0.176 4.332 4.120 0.061 0.000 0.286 361 V C 0.519 176.442 176.094 -0.285 0.000 1.044 361 V CA 0.187 62.344 62.300 -0.237 0.000 1.026 361 V CB 0.306 32.036 31.823 -0.155 0.000 0.981 361 V HN 1.043 nan 8.190 nan 0.000 0.480 362 H N 2.200 120.988 119.070 -0.470 0.000 3.094 362 H HA 0.384 4.979 4.556 0.065 0.000 0.346 362 H C -1.353 173.791 175.328 -0.307 0.000 1.238 362 H CA -1.074 54.739 56.048 -0.392 0.000 1.209 362 H CB 1.504 31.065 29.762 -0.335 0.000 1.911 362 H HN 0.651 nan 8.280 nan 0.000 0.540 363 D N 0.820 121.054 120.400 -0.277 0.000 2.414 363 D HA -0.026 4.651 4.640 0.061 0.000 0.251 363 D C 1.041 177.279 176.300 -0.104 0.000 1.252 363 D CA -0.459 53.425 54.000 -0.194 0.000 0.999 363 D CB 1.070 41.827 40.800 -0.072 0.000 1.093 363 D HN 0.782 nan 8.370 nan 0.000 0.515 364 E N -1.109 119.040 120.200 -0.085 0.000 2.160 364 E HA -0.183 4.203 4.350 0.061 0.000 0.195 364 E C 1.231 177.617 176.600 -0.356 0.000 0.991 364 E CA 1.061 57.286 56.400 -0.291 0.000 0.810 364 E CB -0.107 29.280 29.700 -0.521 0.000 0.742 364 E HN 0.518 nan 8.360 nan 0.000 0.466 365 F N -0.290 119.665 119.950 0.009 0.000 2.582 365 F HA 0.278 4.831 4.527 0.043 0.000 0.290 365 F C 0.978 176.801 175.800 0.038 0.000 1.115 365 F CA 0.126 58.142 58.000 0.027 0.000 1.445 365 F CB 0.336 39.354 39.000 0.030 0.000 1.126 365 F HN -0.288 nan 8.300 nan 0.000 0.574 366 R N -0.683 119.943 120.500 0.211 0.000 2.807 366 R HA 0.627 5.003 4.340 0.061 0.000 0.276 366 R C -0.881 175.494 176.300 0.125 0.000 0.979 366 R CA -0.560 55.622 56.100 0.136 0.000 0.928 366 R CB 2.137 32.498 30.300 0.101 0.000 1.191 366 R HN -0.170 nan 8.270 nan 0.000 0.471 367 T N 0.132 114.724 114.554 0.064 0.000 2.903 367 T HA 0.577 4.964 4.350 0.061 0.000 0.299 367 T C -0.502 174.191 174.700 -0.011 0.000 1.093 367 T CA -0.352 61.740 62.100 -0.013 0.000 1.002 367 T CB 1.598 70.353 68.868 -0.189 0.000 1.127 367 T HN 0.696 nan 8.240 nan 0.000 0.488 368 A N 1.986 124.791 122.820 -0.025 0.000 2.433 368 A HA 0.751 5.108 4.320 0.061 0.000 0.250 368 A C 0.489 177.995 177.584 -0.128 0.000 1.113 368 A CA 0.374 52.282 52.037 -0.215 0.000 0.794 368 A CB -0.445 18.122 19.000 -0.723 0.000 1.067 368 A HN 1.593 nan 8.150 nan 0.000 0.510 369 A N -1.554 121.275 122.820 0.015 0.000 2.566 369 A HA 0.614 4.971 4.320 0.061 0.000 0.290 369 A C -1.449 176.254 177.584 0.199 0.000 1.071 369 A CA -0.208 51.881 52.037 0.087 0.000 0.658 369 A CB 0.877 19.908 19.000 0.052 0.000 1.285 369 A HN 1.636 nan 8.150 nan 0.000 0.427 370 V N 1.319 121.310 119.914 0.129 0.000 2.567 370 V HA 0.517 4.674 4.120 0.061 0.000 0.298 370 V C -0.725 175.370 176.094 0.002 0.000 1.047 370 V CA -0.305 62.034 62.300 0.065 0.000 0.880 370 V CB 1.461 33.353 31.823 0.115 0.000 1.009 370 V HN 0.940 nan 8.190 nan 0.000 0.429 371 E N 2.364 122.495 120.200 -0.114 0.000 2.336 371 E HA 0.905 5.291 4.350 0.061 0.000 0.267 371 E C -0.077 176.162 176.600 -0.602 0.000 0.906 371 E CA -0.830 55.465 56.400 -0.175 0.000 0.781 371 E CB 2.949 32.651 29.700 0.004 0.000 1.261 371 E HN 0.908 nan 8.360 nan 0.000 0.436 372 G N 1.239 109.566 108.800 -0.789 0.000 2.368 372 G HA2 0.399 4.395 3.960 0.061 0.000 0.293 372 G HA3 0.399 4.395 3.960 0.061 0.000 0.293 372 G C -3.021 171.492 174.900 -0.646 0.000 1.467 372 G CA -0.776 43.511 45.100 -1.355 0.000 0.804 372 G HN 0.379 nan 8.290 nan 0.000 0.535 373 P HA 0.800 nan 4.420 nan 0.000 0.286 373 P C -1.524 175.314 177.300 -0.769 0.000 1.292 373 P CA -0.750 61.976 63.100 -0.623 0.000 0.842 373 P CB 1.589 33.263 31.700 -0.044 0.000 1.207 374 F N -1.198 118.741 119.950 -0.019 0.000 2.536 374 F HA 0.225 4.775 4.527 0.037 0.000 0.322 374 F C 0.161 175.977 175.800 0.028 0.000 1.144 374 F CA -1.199 56.812 58.000 0.019 0.000 0.924 374 F CB 2.054 41.090 39.000 0.059 0.000 1.181 374 F HN -0.126 nan 8.300 nan 0.000 0.438 375 V N 3.185 123.209 119.914 0.183 0.000 2.377 375 V HA 0.112 4.268 4.120 0.061 0.000 0.254 375 V C 0.044 176.199 176.094 0.101 0.000 1.060 375 V CA 0.385 62.755 62.300 0.117 0.000 1.068 375 V CB -0.265 31.607 31.823 0.082 0.000 1.113 375 V HN 0.771 nan 8.190 nan 0.000 0.484 376 T N 6.969 121.579 114.554 0.094 0.000 2.797 376 T HA 0.633 5.019 4.350 0.061 0.000 0.279 376 T C -0.133 174.590 174.700 0.038 0.000 0.991 376 T CA -0.395 61.734 62.100 0.049 0.000 0.979 376 T CB 1.246 70.140 68.868 0.043 0.000 0.943 376 T HN 0.300 nan 8.240 nan 0.000 0.444 377 L N 2.019 123.254 121.223 0.020 0.000 2.375 377 L HA 0.463 4.839 4.340 0.061 0.000 0.268 377 L C 0.027 176.907 176.870 0.016 0.000 1.058 377 L CA -1.011 53.841 54.840 0.020 0.000 0.803 377 L CB 0.549 42.616 42.059 0.014 0.000 1.212 377 L HN 0.632 nan 8.230 nan 0.000 0.451 378 D N 1.536 121.948 120.400 0.019 0.000 2.735 378 D HA -0.206 4.471 4.640 0.061 0.000 0.235 378 D C 0.772 177.086 176.300 0.024 0.000 1.175 378 D CA 0.791 54.802 54.000 0.019 0.000 0.683 378 D CB -0.463 40.345 40.800 0.012 0.000 1.008 378 D HN 0.579 nan 8.370 nan 0.000 0.416 379 M N -0.601 119.018 119.600 0.031 0.000 2.248 379 M HA -0.095 4.422 4.480 0.061 0.000 0.265 379 M C 2.026 178.352 176.300 0.044 0.000 1.079 379 M CA 0.895 56.217 55.300 0.036 0.000 1.150 379 M CB -0.054 32.569 32.600 0.038 0.000 1.366 379 M HN -0.071 nan 8.290 nan 0.000 0.433 380 E N 1.026 121.251 120.200 0.042 0.000 2.396 380 E HA -0.226 4.161 4.350 0.061 0.000 0.200 380 E C 1.070 177.697 176.600 0.044 0.000 1.023 380 E CA 1.199 57.626 56.400 0.045 0.000 0.857 380 E CB -0.257 29.466 29.700 0.038 0.000 0.775 380 E HN 0.365 nan 8.360 nan 0.000 0.525 381 D N -2.062 118.362 120.400 0.040 0.000 2.349 381 D HA -0.018 4.659 4.640 0.061 0.000 0.215 381 D C 0.879 177.212 176.300 0.054 0.000 1.016 381 D CA 0.421 54.444 54.000 0.038 0.000 0.870 381 D CB -0.028 40.788 40.800 0.026 0.000 0.917 381 D HN 0.229 nan 8.370 nan 0.000 0.524 382 c N 0.099 118.738 118.600 0.066 0.000 2.481 382 c HA 0.302 4.908 4.570 0.061 0.000 0.275 382 c C 1.560 175.722 174.090 0.120 0.000 1.419 382 c CA 0.145 56.528 56.329 0.091 0.000 1.773 382 c CB -1.207 41.364 42.510 0.100 0.000 1.862 382 c HN 0.363 nan 8.230 nan 0.000 0.530 383 G N -1.028 107.839 108.800 0.112 0.000 2.467 383 G HA2 0.376 4.372 3.960 0.061 0.000 0.257 383 G HA3 0.376 4.372 3.960 0.061 0.000 0.257 383 G C -0.936 174.073 174.900 0.182 0.000 1.227 383 G CA -0.037 45.149 45.100 0.144 0.000 0.835 383 G HN 0.411 nan 8.290 nan 0.000 0.556 384 Y N 2.290 122.644 120.300 0.088 0.000 2.327 384 Y HA 0.369 4.955 4.550 0.060 0.000 0.336 384 Y C 0.121 176.060 175.900 0.065 0.000 1.035 384 Y CA -1.124 57.033 58.100 0.094 0.000 1.165 384 Y CB 0.615 39.160 38.460 0.142 0.000 1.181 384 Y HN 0.422 nan 8.280 nan 0.000 0.494 385 N N 5.746 124.154 118.700 -0.486 0.000 2.404 385 N HA 0.431 5.207 4.740 0.061 0.000 0.297 385 N C -1.449 173.571 175.510 -0.817 0.000 1.163 385 N CA -0.477 52.275 53.050 -0.496 0.000 0.864 385 N CB 2.451 40.805 38.487 -0.221 0.000 1.247 385 N HN 0.661 nan 8.380 nan 0.000 0.510 386 I N 0.000 120.247 120.570 -0.538 0.000 2.984 386 I HA 0.000 4.206 4.170 0.061 0.000 0.288 386 I CA 0.000 61.080 61.300 -0.366 0.000 1.566 386 I CB 0.000 37.842 38.000 -0.263 0.000 1.214 386 I HN 0.000 nan 8.210 nan 0.000 0.494