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 1zb1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKPYLFDLKL KDTEKLDWKK GLSSYLKKSY GSSQWRTFYD EKATSELDHL DATA SEQUENCE RNNANGELAP SSLSEQNLKY YSFLEHLYFR LGSKGSRLKM DFTWYDAEYS DATA SEQUENCE SAQKGLKYTQ HTLAFEKSCT LFNIAVIFTQ IARENINEDY KNSIANLTKA DATA SEQUENCE FSCFEYLSEN FLNSPSVDLQ SENTRFLANI CHAEAQELFV LKLLNDQISS DATA SEQUENCE KQYTLISKLS RATCNLFQKC HDFMKEIDDD VAIYGEPKWK TTVTCKLHFY DATA SEQUENCE KSLSAYYHGL HLEEENRVGE AIAFLDFSMQ QLISSLPFKT WLVEFIDFDG DATA SEQUENCE FKETLEKKQK ELIKDNDFIY HESVPAVVQV DSIKALDAIK SPTWEKILEP DATA SEQUENCE YMQDVANKYD SLYRGII VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.375 176.300 0.125 0.000 1.140 1 M CA 0.000 55.337 55.300 0.062 0.000 0.988 1 M CB 0.000 32.636 32.600 0.060 0.000 1.302 2 K N 2.970 123.457 120.400 0.146 0.000 2.159 2 K HA 0.621 4.941 4.320 -0.001 0.000 0.266 2 K C -2.556 174.267 176.600 0.372 0.000 0.975 2 K CA -1.683 54.739 56.287 0.224 0.000 0.865 2 K CB 1.086 33.640 32.500 0.091 0.000 1.087 2 K HN 0.308 nan 8.250 nan 0.000 0.446 3 P HA 0.071 nan 4.420 nan 0.000 0.276 3 P C -1.085 176.381 177.300 0.276 0.000 1.230 3 P CA -0.208 63.018 63.100 0.211 0.000 0.776 3 P CB 0.390 32.114 31.700 0.040 0.000 0.888 4 Y N 4.153 124.429 120.300 -0.040 0.000 2.402 4 Y HA 0.417 4.966 4.550 -0.001 0.000 0.332 4 Y C -0.753 175.012 175.900 -0.224 0.000 0.960 4 Y CA -0.645 57.300 58.100 -0.258 0.000 1.228 4 Y CB 0.621 38.765 38.460 -0.526 0.000 1.120 4 Y HN 0.197 nan 8.280 nan 0.000 0.491 5 L N 6.438 127.455 121.223 -0.343 0.000 2.307 5 L HA 0.399 4.739 4.340 -0.001 0.000 0.284 5 L C -0.712 176.028 176.870 -0.217 0.000 1.023 5 L CA -0.965 53.713 54.840 -0.271 0.000 0.810 5 L CB 0.828 42.803 42.059 -0.139 0.000 1.231 5 L HN 0.454 nan 8.230 nan 0.000 0.423 6 F N 0.867 120.675 119.950 -0.238 0.000 2.529 6 F HA 0.054 4.581 4.527 -0.001 0.000 0.365 6 F C 0.687 176.443 175.800 -0.074 0.000 1.102 6 F CA -0.802 57.045 58.000 -0.254 0.000 1.271 6 F CB 0.105 38.626 39.000 -0.798 0.000 1.120 6 F HN 0.434 nan 8.300 nan 0.000 0.579 7 D N 3.555 124.154 120.400 0.331 0.000 2.396 7 D HA 0.341 4.980 4.640 -0.001 0.000 0.225 7 D C -0.467 176.079 176.300 0.410 0.000 1.121 7 D CA -0.170 53.992 54.000 0.269 0.000 0.853 7 D CB 0.358 41.276 40.800 0.197 0.000 1.043 7 D HN 0.299 nan 8.370 nan 0.000 0.500 8 L N 3.172 124.596 121.223 0.336 0.000 2.439 8 L HA 0.370 4.709 4.340 -0.001 0.000 0.261 8 L C 0.756 177.807 176.870 0.301 0.000 1.153 8 L CA -0.647 54.449 54.840 0.426 0.000 0.808 8 L CB 0.622 42.880 42.059 0.331 0.000 1.126 8 L HN 0.186 nan 8.230 nan 0.000 0.460 9 K N 2.554 123.117 120.400 0.271 0.000 2.164 9 K HA 0.556 4.875 4.320 -0.001 0.000 0.258 9 K C -0.532 176.182 176.600 0.190 0.000 0.951 9 K CA -0.649 55.678 56.287 0.068 0.000 0.844 9 K CB 2.048 34.359 32.500 -0.315 0.000 1.099 9 K HN 0.413 nan 8.250 nan 0.000 0.435 10 L N 1.839 123.150 121.223 0.148 0.000 2.439 10 L HA 0.294 4.634 4.340 -0.001 0.000 0.261 10 L C 0.554 177.543 176.870 0.199 0.000 1.153 10 L CA -0.417 54.555 54.840 0.220 0.000 0.808 10 L CB 0.480 42.627 42.059 0.146 0.000 1.126 10 L HN 0.291 nan 8.230 nan 0.000 0.460 11 K N 1.194 121.758 120.400 0.272 0.000 2.183 11 K HA 0.267 4.587 4.320 -0.001 0.000 0.274 11 K C -1.117 175.687 176.600 0.340 0.000 1.009 11 K CA -0.793 55.649 56.287 0.259 0.000 0.888 11 K CB 1.113 33.743 32.500 0.216 0.000 1.078 11 K HN 0.388 nan 8.250 nan 0.000 0.459 12 D N 0.936 121.468 120.400 0.221 0.000 2.354 12 D HA 0.208 4.847 4.640 -0.001 0.000 0.247 12 D C -0.066 176.285 176.300 0.086 0.000 1.138 12 D CA 0.126 54.174 54.000 0.080 0.000 0.958 12 D CB 1.709 42.429 40.800 -0.134 0.000 1.144 12 D HN 0.348 nan 8.370 nan 0.000 0.458 13 T N -0.553 113.882 114.554 -0.198 0.000 2.883 13 T HA 0.282 4.632 4.350 -0.001 0.000 0.301 13 T C -1.133 173.426 174.700 -0.235 0.000 1.158 13 T CA -0.701 61.100 62.100 -0.498 0.000 1.007 13 T CB 1.215 69.200 68.868 -1.472 0.000 1.186 13 T HN 0.179 nan 8.240 nan 0.000 0.499 14 E N 1.644 121.737 120.200 -0.177 0.000 2.313 14 E HA 0.318 4.668 4.350 -0.001 0.000 0.272 14 E C -0.529 175.994 176.600 -0.128 0.000 1.038 14 E CA -0.872 55.484 56.400 -0.074 0.000 0.863 14 E CB 1.011 30.702 29.700 -0.015 0.000 1.060 14 E HN 0.396 nan 8.360 nan 0.000 0.402 15 K N 2.552 122.903 120.400 -0.082 0.000 2.472 15 K HA 0.016 4.335 4.320 -0.001 0.000 0.280 15 K C -1.241 175.319 176.600 -0.066 0.000 1.028 15 K CA 0.130 56.376 56.287 -0.068 0.000 1.045 15 K CB 0.039 32.516 32.500 -0.038 0.000 0.902 15 K HN 0.301 nan 8.250 nan 0.000 0.478 16 L N 3.762 124.948 121.223 -0.063 0.000 2.322 16 L HA 0.388 4.727 4.340 -0.001 0.000 0.281 16 L C -1.000 175.835 176.870 -0.058 0.000 1.014 16 L CA -0.200 54.583 54.840 -0.094 0.000 0.815 16 L CB 1.629 43.614 42.059 -0.124 0.000 1.247 16 L HN 0.752 nan 8.230 nan 0.000 0.421 17 D N 3.385 123.740 120.400 -0.075 0.000 2.479 17 D HA 0.067 4.706 4.640 -0.001 0.000 0.218 17 D C 0.449 176.770 176.300 0.035 0.000 1.131 17 D CA -0.060 53.946 54.000 0.010 0.000 0.916 17 D CB 0.291 41.094 40.800 0.006 0.000 1.022 17 D HN 0.579 nan 8.370 nan 0.000 0.515 18 W N 2.946 124.287 121.300 0.068 0.000 2.374 18 W HA -0.096 4.564 4.660 -0.001 0.000 0.288 18 W C 2.157 178.763 176.519 0.145 0.000 1.218 18 W CA 0.496 57.904 57.345 0.104 0.000 1.245 18 W CB 0.291 29.809 29.460 0.096 0.000 1.126 18 W HN 0.353 nan 8.180 nan 0.000 0.545 19 K N 0.314 120.942 120.400 0.380 0.000 1.985 19 K HA -0.225 4.094 4.320 -0.001 0.000 0.210 19 K C 1.964 178.698 176.600 0.223 0.000 1.047 19 K CA 1.673 58.177 56.287 0.362 0.000 0.932 19 K CB -0.483 32.191 32.500 0.290 0.000 0.716 19 K HN 0.016 nan 8.250 nan 0.000 0.439 20 K N 0.631 121.101 120.400 0.115 0.000 2.057 20 K HA -0.129 4.191 4.320 -0.001 0.000 0.207 20 K C 2.215 178.809 176.600 -0.009 0.000 1.049 20 K CA 1.621 57.916 56.287 0.014 0.000 0.931 20 K CB -0.276 32.219 32.500 -0.008 0.000 0.714 20 K HN 0.253 nan 8.250 nan 0.000 0.440 21 G N 1.277 110.083 108.800 0.010 0.000 2.422 21 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.218 21 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.218 21 G C 1.363 176.309 174.900 0.078 0.000 1.146 21 G CA 0.533 45.611 45.100 -0.036 0.000 0.769 21 G HN 0.257 nan 8.290 nan 0.000 0.547 22 L N 1.694 123.062 121.223 0.241 0.000 2.095 22 L HA 0.056 4.396 4.340 -0.001 0.000 0.204 22 L C 3.156 180.182 176.870 0.261 0.000 1.080 22 L CA 2.167 57.238 54.840 0.385 0.000 0.759 22 L CB -0.545 41.880 42.059 0.610 0.000 0.914 22 L HN 0.349 nan 8.230 nan 0.000 0.439 23 S N -2.356 113.358 115.700 0.024 0.000 2.383 23 S HA -0.143 4.327 4.470 -0.001 0.000 0.227 23 S C 2.067 176.402 174.600 -0.441 0.000 1.026 23 S CA 1.241 59.210 58.200 -0.384 0.000 0.981 23 S CB -0.742 62.062 63.200 -0.659 0.000 0.818 23 S HN 0.402 nan 8.310 nan 0.000 0.472 24 S N 1.106 116.656 115.700 -0.250 0.000 2.359 24 S HA -0.093 4.376 4.470 -0.001 0.000 0.224 24 S C 1.552 176.064 174.600 -0.147 0.000 1.035 24 S CA 1.428 59.491 58.200 -0.229 0.000 1.018 24 S CB -0.761 62.358 63.200 -0.135 0.000 0.876 24 S HN 0.686 nan 8.310 nan 0.000 0.448 25 Y N 2.394 122.621 120.300 -0.123 0.000 2.114 25 Y HA -0.177 4.373 4.550 -0.001 0.000 0.282 25 Y C 1.867 177.736 175.900 -0.052 0.000 1.165 25 Y CA 1.408 59.465 58.100 -0.070 0.000 1.148 25 Y CB -0.580 37.884 38.460 0.007 0.000 0.972 25 Y HN 0.156 nan 8.280 nan 0.000 0.504 26 L N 0.067 121.250 121.223 -0.067 0.000 2.017 26 L HA -0.241 4.099 4.340 -0.001 0.000 0.208 26 L C 2.473 179.301 176.870 -0.070 0.000 1.073 26 L CA 1.841 56.690 54.840 0.014 0.000 0.745 26 L CB -0.591 41.695 42.059 0.377 0.000 0.894 26 L HN 0.125 nan 8.230 nan 0.000 0.432 27 K N 0.210 120.396 120.400 -0.356 0.000 2.147 27 K HA -0.178 4.141 4.320 -0.001 0.000 0.205 27 K C 2.057 178.516 176.600 -0.235 0.000 1.049 27 K CA 1.285 57.312 56.287 -0.433 0.000 0.936 27 K CB -0.007 32.074 32.500 -0.700 0.000 0.722 27 K HN 0.323 nan 8.250 nan 0.000 0.446 28 K N -0.221 120.016 120.400 -0.273 0.000 2.186 28 K HA 0.050 4.370 4.320 -0.001 0.000 0.202 28 K C 2.168 178.573 176.600 -0.325 0.000 1.052 28 K CA 0.787 56.925 56.287 -0.248 0.000 0.965 28 K CB 0.233 32.599 32.500 -0.223 0.000 0.746 28 K HN -0.063 nan 8.250 nan 0.000 0.457 29 S N 0.080 115.470 115.700 -0.516 0.000 2.357 29 S HA -0.014 4.455 4.470 -0.001 0.000 0.221 29 S C 0.343 174.485 174.600 -0.763 0.000 1.031 29 S CA 1.040 58.785 58.200 -0.760 0.000 0.982 29 S CB -0.059 62.435 63.200 -1.177 0.000 0.853 29 S HN 0.160 nan 8.310 nan 0.000 0.458 30 Y N 0.154 120.319 120.300 -0.226 0.000 2.650 30 Y HA 0.641 5.190 4.550 -0.001 0.000 0.331 30 Y C 1.040 176.932 175.900 -0.014 0.000 1.082 30 Y CA -1.268 56.758 58.100 -0.124 0.000 1.171 30 Y CB 0.033 38.397 38.460 -0.161 0.000 1.326 30 Y HN 0.112 nan 8.280 nan 0.000 0.513 31 G N -0.251 108.678 108.800 0.215 0.000 2.667 31 G HA2 0.242 4.202 3.960 -0.001 0.000 0.250 31 G HA3 0.242 4.202 3.960 -0.001 0.000 0.250 31 G C 0.738 175.808 174.900 0.284 0.000 1.212 31 G CA -0.021 45.181 45.100 0.170 0.000 0.874 31 G HN 0.764 nan 8.290 nan 0.000 0.561 32 S N -1.465 114.381 115.700 0.243 0.000 2.555 32 S HA -0.055 4.414 4.470 -0.001 0.000 0.230 32 S C 1.906 176.718 174.600 0.354 0.000 0.978 32 S CA 1.142 59.577 58.200 0.391 0.000 0.934 32 S CB 0.141 63.467 63.200 0.210 0.000 0.766 32 S HN 0.515 nan 8.310 nan 0.000 0.533 33 S N -0.477 115.350 115.700 0.212 0.000 2.540 33 S HA 0.294 4.763 4.470 -0.001 0.000 0.218 33 S C 1.421 176.069 174.600 0.080 0.000 0.977 33 S CA -0.159 58.107 58.200 0.110 0.000 0.918 33 S CB -0.012 63.238 63.200 0.083 0.000 0.806 33 S HN 0.453 nan 8.310 nan 0.000 0.496 34 Q N -0.291 119.602 119.800 0.154 0.000 2.404 34 Q HA 0.268 4.607 4.340 -0.001 0.000 0.262 34 Q C 1.558 177.670 176.000 0.186 0.000 0.846 34 Q CA 0.527 56.423 55.803 0.156 0.000 0.978 34 Q CB -0.221 28.655 28.738 0.229 0.000 1.156 34 Q HN 0.726 nan 8.270 nan 0.000 0.548 35 W N 1.554 122.943 121.300 0.148 0.000 2.325 35 W HA -0.208 4.451 4.660 -0.001 0.000 0.299 35 W C 0.779 177.435 176.519 0.228 0.000 1.215 35 W CA 1.083 58.528 57.345 0.165 0.000 1.244 35 W CB -0.696 28.834 29.460 0.117 0.000 1.140 35 W HN 0.078 nan 8.180 nan 0.000 0.523 36 R N 0.444 120.353 120.500 -0.984 0.000 2.159 36 R HA -0.117 4.223 4.340 -0.001 0.000 0.237 36 R C 2.289 178.442 176.300 -0.244 0.000 1.131 36 R CA 2.284 57.840 56.100 -0.906 0.000 0.982 36 R CB -0.792 28.966 30.300 -0.904 0.000 0.868 36 R HN 0.183 nan 8.270 nan 0.000 0.453 37 T N 0.407 114.867 114.554 -0.157 0.000 2.881 37 T HA -0.089 4.260 4.350 -0.001 0.000 0.270 37 T C 0.961 175.502 174.700 -0.266 0.000 1.068 37 T CA 1.106 63.066 62.100 -0.233 0.000 1.131 37 T CB -0.114 68.530 68.868 -0.374 0.000 0.871 37 T HN 0.149 nan 8.240 nan 0.000 0.479 38 F N -0.497 119.421 119.950 -0.054 0.000 2.765 38 F HA 0.350 4.876 4.527 -0.001 0.000 0.302 38 F C 0.319 176.263 175.800 0.239 0.000 1.111 38 F CA -1.148 56.882 58.000 0.050 0.000 1.359 38 F CB -0.141 38.849 39.000 -0.016 0.000 1.097 38 F HN 0.092 nan 8.300 nan 0.000 0.577 39 Y N 1.327 121.759 120.300 0.221 0.000 2.341 39 Y HA 0.370 4.920 4.550 -0.001 0.000 0.337 39 Y C -0.454 175.519 175.900 0.122 0.000 1.014 39 Y CA -1.857 56.387 58.100 0.240 0.000 1.111 39 Y CB 0.721 39.370 38.460 0.314 0.000 1.194 39 Y HN -0.143 nan 8.280 nan 0.000 0.462 40 D N 5.034 125.235 120.400 -0.333 0.000 2.485 40 D HA 0.088 4.727 4.640 -0.001 0.000 0.229 40 D C 0.794 176.735 176.300 -0.599 0.000 1.101 40 D CA -0.091 53.718 54.000 -0.319 0.000 0.906 40 D CB 0.948 41.650 40.800 -0.163 0.000 1.019 40 D HN 0.812 nan 8.370 nan 0.000 0.516 41 E N 3.933 123.820 120.200 -0.521 0.000 2.058 41 E HA -0.229 4.120 4.350 -0.001 0.000 0.194 41 E C 1.591 178.090 176.600 -0.168 0.000 0.997 41 E CA 1.609 57.801 56.400 -0.345 0.000 0.801 41 E CB 0.102 29.803 29.700 0.001 0.000 0.746 41 E HN 0.447 nan 8.360 nan 0.000 0.450 42 K N -0.462 119.862 120.400 -0.127 0.000 2.002 42 K HA -0.119 4.201 4.320 -0.001 0.000 0.209 42 K C 2.112 178.660 176.600 -0.087 0.000 1.048 42 K CA 1.411 57.648 56.287 -0.083 0.000 0.930 42 K CB -0.390 32.062 32.500 -0.081 0.000 0.714 42 K HN 0.190 nan 8.250 nan 0.000 0.438 43 A N 0.481 123.228 122.820 -0.121 0.000 1.877 43 A HA -0.146 4.173 4.320 -0.001 0.000 0.216 43 A C 2.177 179.770 177.584 0.014 0.000 1.186 43 A CA 2.275 54.255 52.037 -0.093 0.000 0.620 43 A CB -1.092 17.833 19.000 -0.125 0.000 0.822 43 A HN 0.476 nan 8.150 nan 0.000 0.443 44 T N -0.580 113.937 114.554 -0.061 0.000 2.833 44 T HA -0.115 4.235 4.350 -0.001 0.000 0.269 44 T C 2.207 176.938 174.700 0.053 0.000 1.054 44 T CA 1.593 63.688 62.100 -0.009 0.000 1.135 44 T CB -0.269 68.588 68.868 -0.018 0.000 0.869 44 T HN 0.525 nan 8.240 nan 0.000 0.466 45 S N 0.739 116.462 115.700 0.038 0.000 2.371 45 S HA -0.094 4.376 4.470 -0.001 0.000 0.224 45 S C 2.030 176.670 174.600 0.066 0.000 1.029 45 S CA 1.118 59.356 58.200 0.063 0.000 0.978 45 S CB -0.197 63.024 63.200 0.035 0.000 0.833 45 S HN 0.539 nan 8.310 nan 0.000 0.466 46 E N 0.263 120.497 120.200 0.056 0.000 2.106 46 E HA -0.101 4.248 4.350 -0.001 0.000 0.192 46 E C 2.014 178.673 176.600 0.099 0.000 0.984 46 E CA 1.172 57.629 56.400 0.096 0.000 0.806 46 E CB -0.217 29.517 29.700 0.057 0.000 0.750 46 E HN 0.439 nan 8.360 nan 0.000 0.458 47 L N 1.293 122.536 121.223 0.033 0.000 2.017 47 L HA -0.186 4.153 4.340 -0.001 0.000 0.208 47 L C 1.837 178.609 176.870 -0.163 0.000 1.073 47 L CA 2.103 56.809 54.840 -0.222 0.000 0.745 47 L CB -0.370 41.306 42.059 -0.639 0.000 0.894 47 L HN 0.004 nan 8.230 nan 0.000 0.432 48 D N -1.694 118.712 120.400 0.008 0.000 2.149 48 D HA -0.285 4.354 4.640 -0.001 0.000 0.198 48 D C 2.181 178.567 176.300 0.143 0.000 0.990 48 D CA 1.586 55.686 54.000 0.167 0.000 0.839 48 D CB -0.151 40.778 40.800 0.214 0.000 0.948 48 D HN 0.633 nan 8.370 nan 0.000 0.460 49 H N -0.957 118.115 119.070 0.004 0.000 2.357 49 H HA -0.088 4.467 4.556 -0.001 0.000 0.301 49 H C 2.146 177.451 175.328 -0.039 0.000 1.082 49 H CA 0.846 56.890 56.048 -0.007 0.000 1.342 49 H CB 0.034 29.798 29.762 0.004 0.000 1.389 49 H HN 0.180 nan 8.280 nan 0.000 0.511 50 L N 1.531 122.727 121.223 -0.045 0.000 2.012 50 L HA -0.185 4.154 4.340 -0.001 0.000 0.210 50 L C 2.636 179.369 176.870 -0.229 0.000 1.073 50 L CA 1.732 56.494 54.840 -0.129 0.000 0.748 50 L CB -0.704 41.328 42.059 -0.045 0.000 0.891 50 L HN 0.142 nan 8.230 nan 0.000 0.431 51 R N -0.757 119.545 120.500 -0.331 0.000 2.096 51 R HA -0.160 4.179 4.340 -0.001 0.000 0.235 51 R C 2.047 178.197 176.300 -0.250 0.000 1.127 51 R CA 1.537 57.318 56.100 -0.532 0.000 0.968 51 R CB -0.246 29.779 30.300 -0.459 0.000 0.861 51 R HN 0.500 nan 8.270 nan 0.000 0.440 52 N N 0.887 119.512 118.700 -0.126 0.000 2.166 52 N HA -0.130 4.610 4.740 -0.001 0.000 0.186 52 N C 1.116 176.563 175.510 -0.105 0.000 1.019 52 N CA 1.106 54.111 53.050 -0.075 0.000 0.856 52 N CB -0.388 38.109 38.487 0.018 0.000 0.993 52 N HN 0.286 nan 8.380 nan 0.000 0.426 53 N N 0.900 119.502 118.700 -0.164 0.000 2.459 53 N HA -0.003 4.737 4.740 -0.001 0.000 0.181 53 N C 1.212 176.660 175.510 -0.103 0.000 1.046 53 N CA 0.379 53.334 53.050 -0.158 0.000 0.904 53 N CB -0.085 38.258 38.487 -0.240 0.000 0.964 53 N HN 0.206 nan 8.380 nan 0.000 0.444 54 A N -0.020 122.737 122.820 -0.105 0.000 2.208 54 A HA 0.108 4.427 4.320 -0.001 0.000 0.209 54 A C 1.020 178.595 177.584 -0.014 0.000 1.161 54 A CA 0.461 52.469 52.037 -0.048 0.000 0.782 54 A CB 0.098 19.076 19.000 -0.036 0.000 0.816 54 A HN 0.153 nan 8.150 nan 0.000 0.477 55 N N -0.513 118.161 118.700 -0.043 0.000 2.377 55 N HA 0.177 4.917 4.740 -0.001 0.000 0.259 55 N C 0.481 175.969 175.510 -0.037 0.000 1.332 55 N CA 0.573 53.607 53.050 -0.027 0.000 0.877 55 N CB 1.220 39.667 38.487 -0.066 0.000 1.299 55 N HN 0.373 nan 8.380 nan 0.000 0.501 56 G N 0.442 109.221 108.800 -0.036 0.000 3.135 56 G HA2 0.231 4.191 3.960 -0.001 0.000 0.159 56 G HA3 0.231 4.191 3.960 -0.001 0.000 0.159 56 G C 0.221 175.108 174.900 -0.021 0.000 1.244 56 G CA -0.202 44.880 45.100 -0.031 0.000 0.965 56 G HN 0.033 nan 8.290 nan 0.000 0.599 57 E N -0.125 120.065 120.200 -0.017 0.000 2.445 57 E HA 0.183 4.532 4.350 -0.001 0.000 0.189 57 E C 0.369 176.964 176.600 -0.008 0.000 1.069 57 E CA -0.294 56.100 56.400 -0.010 0.000 0.871 57 E CB 0.096 29.792 29.700 -0.006 0.000 0.991 57 E HN 0.151 nan 8.360 nan 0.000 0.481 58 L N 1.415 122.629 121.223 -0.014 0.000 2.483 58 L HA 0.074 4.413 4.340 -0.001 0.000 0.275 58 L C 0.761 177.627 176.870 -0.007 0.000 1.220 58 L CA -0.479 54.353 54.840 -0.012 0.000 0.833 58 L CB 0.266 42.312 42.059 -0.022 0.000 1.102 58 L HN 0.102 nan 8.230 nan 0.000 0.490 59 A N 3.570 126.389 122.820 -0.001 0.000 2.406 59 A HA 0.236 4.556 4.320 -0.001 0.000 0.243 59 A C -1.530 176.053 177.584 -0.002 0.000 1.082 59 A CA -0.977 51.062 52.037 0.004 0.000 0.786 59 A CB -0.180 18.826 19.000 0.011 0.000 1.029 59 A HN 0.635 nan 8.150 nan 0.000 0.495 60 P HA -0.203 nan 4.420 nan 0.000 0.216 60 P C 1.718 179.003 177.300 -0.024 0.000 1.167 60 P CA 2.397 65.491 63.100 -0.010 0.000 0.914 60 P CB 0.066 31.771 31.700 0.008 0.000 0.793 61 S N -1.247 114.454 115.700 0.001 0.000 2.382 61 S HA -0.141 4.329 4.470 -0.001 0.000 0.228 61 S C 2.163 176.763 174.600 0.001 0.000 1.027 61 S CA 1.565 59.770 58.200 0.008 0.000 0.991 61 S CB -1.036 62.187 63.200 0.039 0.000 0.823 61 S HN 0.185 nan 8.310 nan 0.000 0.469 62 S N 0.937 116.638 115.700 0.003 0.000 2.371 62 S HA 0.009 4.478 4.470 -0.001 0.000 0.224 62 S C 1.812 176.401 174.600 -0.018 0.000 1.029 62 S CA 0.679 58.881 58.200 0.003 0.000 0.978 62 S CB -0.358 62.845 63.200 0.004 0.000 0.833 62 S HN 0.360 nan 8.310 nan 0.000 0.466 63 L N 1.507 122.711 121.223 -0.031 0.000 2.046 63 L HA 0.012 4.352 4.340 -0.001 0.000 0.208 63 L C 2.513 179.339 176.870 -0.074 0.000 1.077 63 L CA 2.299 57.113 54.840 -0.044 0.000 0.747 63 L CB -1.162 40.874 42.059 -0.039 0.000 0.896 63 L HN 0.384 nan 8.230 nan 0.000 0.432 64 S N -0.856 114.775 115.700 -0.114 0.000 2.359 64 S HA -0.289 4.181 4.470 -0.001 0.000 0.224 64 S C 2.088 176.585 174.600 -0.172 0.000 1.035 64 S CA 1.638 59.711 58.200 -0.212 0.000 1.018 64 S CB -0.485 62.540 63.200 -0.291 0.000 0.876 64 S HN 0.647 nan 8.310 nan 0.000 0.448 65 E N -0.153 119.999 120.200 -0.081 0.000 2.070 65 E HA -0.228 4.121 4.350 -0.001 0.000 0.197 65 E C 2.192 178.771 176.600 -0.035 0.000 1.004 65 E CA 1.504 57.890 56.400 -0.023 0.000 0.805 65 E CB -0.180 29.567 29.700 0.078 0.000 0.744 65 E HN 0.516 nan 8.360 nan 0.000 0.451 66 Q N 0.472 120.261 119.800 -0.017 0.000 2.084 66 Q HA -0.133 4.206 4.340 -0.001 0.000 0.202 66 Q C 1.890 177.915 176.000 0.042 0.000 0.978 66 Q CA 1.075 56.882 55.803 0.007 0.000 0.844 66 Q CB -0.597 28.126 28.738 -0.025 0.000 0.898 66 Q HN 0.404 nan 8.270 nan 0.000 0.426 67 N N 0.143 118.848 118.700 0.007 0.000 2.142 67 N HA -0.093 4.647 4.740 -0.001 0.000 0.186 67 N C 1.685 177.233 175.510 0.063 0.000 1.023 67 N CA 0.652 53.743 53.050 0.070 0.000 0.852 67 N CB 0.068 38.553 38.487 -0.004 0.000 0.998 67 N HN 0.137 nan 8.380 nan 0.000 0.424 68 L N 2.056 123.200 121.223 -0.132 0.000 2.046 68 L HA -0.088 4.252 4.340 -0.001 0.000 0.208 68 L C 2.130 178.923 176.870 -0.128 0.000 1.077 68 L CA 1.493 56.162 54.840 -0.285 0.000 0.747 68 L CB -0.918 40.541 42.059 -1.000 0.000 0.896 68 L HN 0.103 nan 8.230 nan 0.000 0.432 69 K N -1.760 118.618 120.400 -0.035 0.000 2.057 69 K HA -0.214 4.105 4.320 -0.001 0.000 0.206 69 K C 2.135 178.884 176.600 0.250 0.000 1.050 69 K CA 1.165 57.554 56.287 0.170 0.000 0.935 69 K CB -0.284 32.338 32.500 0.203 0.000 0.715 69 K HN 0.137 nan 8.250 nan 0.000 0.439 70 Y N 0.336 120.699 120.300 0.105 0.000 2.242 70 Y HA -0.253 4.296 4.550 -0.001 0.000 0.291 70 Y C 2.077 178.091 175.900 0.190 0.000 1.137 70 Y CA 1.047 59.218 58.100 0.118 0.000 1.181 70 Y CB -0.471 38.041 38.460 0.086 0.000 0.989 70 Y HN 0.075 nan 8.280 nan 0.000 0.527 71 Y N 0.042 120.347 120.300 0.010 0.000 2.181 71 Y HA -0.241 4.309 4.550 -0.001 0.000 0.288 71 Y C 2.651 178.519 175.900 -0.054 0.000 1.146 71 Y CA 2.032 60.098 58.100 -0.058 0.000 1.164 71 Y CB -0.468 38.039 38.460 0.078 0.000 0.982 71 Y HN 0.075 nan 8.280 nan 0.000 0.515 72 S N 0.245 116.072 115.700 0.211 0.000 2.370 72 S HA -0.247 4.223 4.470 -0.001 0.000 0.226 72 S C 1.747 176.433 174.600 0.145 0.000 1.033 72 S CA 1.532 59.838 58.200 0.177 0.000 1.011 72 S CB -0.892 62.485 63.200 0.295 0.000 0.852 72 S HN 0.622 nan 8.310 nan 0.000 0.457 73 F N 2.150 122.097 119.950 -0.004 0.000 2.095 73 F HA -0.140 4.386 4.527 -0.001 0.000 0.298 73 F C 1.751 177.471 175.800 -0.132 0.000 1.104 73 F CA 1.142 59.103 58.000 -0.065 0.000 1.232 73 F CB -0.381 38.407 39.000 -0.354 0.000 0.987 73 F HN 0.080 nan 8.300 nan 0.000 0.475 74 L N 0.651 121.653 121.223 -0.369 0.000 2.046 74 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 74 L C 2.426 178.977 176.870 -0.531 0.000 1.077 74 L CA 1.886 56.432 54.840 -0.489 0.000 0.747 74 L CB -1.579 40.122 42.059 -0.596 0.000 0.896 74 L HN 0.232 nan 8.230 nan 0.000 0.432 75 E N -0.829 119.009 120.200 -0.603 0.000 2.077 75 E HA -0.213 4.137 4.350 -0.001 0.000 0.193 75 E C 2.235 178.217 176.600 -1.030 0.000 0.989 75 E CA 1.513 57.452 56.400 -0.769 0.000 0.800 75 E CB -0.119 29.184 29.700 -0.661 0.000 0.746 75 E HN 0.589 nan 8.360 nan 0.000 0.452 76 H N -1.053 117.634 119.070 -0.640 0.000 2.389 76 H HA -0.049 4.506 4.556 -0.001 0.000 0.299 76 H C 1.781 176.694 175.328 -0.692 0.000 1.081 76 H CA 1.192 56.934 56.048 -0.509 0.000 1.345 76 H CB 0.011 29.626 29.762 -0.245 0.000 1.393 76 H HN 0.145 nan 8.280 nan 0.000 0.520 77 L N -0.138 120.698 121.223 -0.644 0.000 2.046 77 L HA -0.189 4.150 4.340 -0.001 0.000 0.208 77 L C 2.037 178.750 176.870 -0.263 0.000 1.077 77 L CA 1.568 56.065 54.840 -0.572 0.000 0.747 77 L CB -0.710 41.072 42.059 -0.462 0.000 0.896 77 L HN 0.290 nan 8.230 nan 0.000 0.432 78 Y N -1.320 118.770 120.300 -0.350 0.000 2.242 78 Y HA -0.257 4.292 4.550 -0.001 0.000 0.291 78 Y C 2.092 177.960 175.900 -0.053 0.000 1.137 78 Y CA 1.495 59.477 58.100 -0.196 0.000 1.181 78 Y CB -0.188 38.131 38.460 -0.235 0.000 0.989 78 Y HN 0.184 nan 8.280 nan 0.000 0.527 79 F N 0.540 120.419 119.950 -0.118 0.000 2.171 79 F HA -0.144 4.382 4.527 -0.001 0.000 0.300 79 F C 2.309 177.986 175.800 -0.206 0.000 1.090 79 F CA 1.406 59.310 58.000 -0.161 0.000 1.293 79 F CB -0.818 38.126 39.000 -0.092 0.000 1.013 79 F HN 0.050 nan 8.300 nan 0.000 0.486 80 R N -0.606 119.874 120.500 -0.033 0.000 2.112 80 R HA 0.091 4.430 4.340 -0.001 0.000 0.216 80 R C 2.011 178.264 176.300 -0.079 0.000 1.080 80 R CA 0.817 56.870 56.100 -0.078 0.000 0.996 80 R CB -0.195 30.010 30.300 -0.158 0.000 0.902 80 R HN 0.269 nan 8.270 nan 0.000 0.449 81 L N -0.806 120.352 121.223 -0.108 0.000 2.425 81 L HA 0.262 4.602 4.340 -0.001 0.000 0.215 81 L C 1.323 178.115 176.870 -0.129 0.000 1.065 81 L CA 0.382 55.178 54.840 -0.072 0.000 0.842 81 L CB -0.366 41.681 42.059 -0.020 0.000 1.033 81 L HN 0.389 nan 8.230 nan 0.000 0.474 82 G N 1.260 109.876 108.800 -0.306 0.000 2.547 82 G HA2 -0.416 3.543 3.960 -0.001 0.000 0.271 82 G HA3 -0.416 3.543 3.960 -0.001 0.000 0.271 82 G C 0.873 175.684 174.900 -0.147 0.000 1.209 82 G CA 0.601 45.412 45.100 -0.482 0.000 0.959 82 G HN 0.394 nan 8.290 nan 0.000 0.563 83 S N 0.023 115.698 115.700 -0.043 0.000 2.507 83 S HA 0.020 4.489 4.470 -0.001 0.000 0.235 83 S C 1.797 176.436 174.600 0.066 0.000 0.988 83 S CA 1.806 60.052 58.200 0.077 0.000 0.944 83 S CB -0.091 63.150 63.200 0.069 0.000 0.762 83 S HN 0.726 nan 8.310 nan 0.000 0.526 84 K N 0.811 121.226 120.400 0.026 0.000 2.486 84 K HA 0.114 4.434 4.320 -0.001 0.000 0.194 84 K C 2.137 178.762 176.600 0.043 0.000 1.033 84 K CA 0.495 56.801 56.287 0.033 0.000 1.004 84 K CB -0.508 32.003 32.500 0.019 0.000 0.798 84 K HN 0.537 nan 8.250 nan 0.000 0.495 85 G N 0.880 109.723 108.800 0.071 0.000 2.479 85 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.220 85 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.220 85 G C 1.353 176.321 174.900 0.114 0.000 1.115 85 G CA 0.749 45.915 45.100 0.109 0.000 0.757 85 G HN 0.193 nan 8.290 nan 0.000 0.560 86 S N 0.073 115.844 115.700 0.119 0.000 2.474 86 S HA -0.017 4.453 4.470 -0.001 0.000 0.235 86 S C 2.216 176.810 174.600 -0.010 0.000 0.997 86 S CA 0.359 58.627 58.200 0.114 0.000 0.949 86 S CB -0.096 63.195 63.200 0.151 0.000 0.766 86 S HN 0.453 nan 8.310 nan 0.000 0.517 87 R N 0.882 121.368 120.500 -0.022 0.000 2.237 87 R HA 0.080 4.420 4.340 -0.001 0.000 0.219 87 R C 1.634 177.844 176.300 -0.150 0.000 1.080 87 R CA 0.660 56.736 56.100 -0.040 0.000 0.995 87 R CB -0.453 29.866 30.300 0.032 0.000 0.875 87 R HN 0.406 nan 8.270 nan 0.000 0.462 88 L N 0.752 121.806 121.223 -0.281 0.000 2.291 88 L HA -0.063 4.276 4.340 -0.001 0.000 0.214 88 L C 0.405 177.079 176.870 -0.326 0.000 1.120 88 L CA 0.523 55.113 54.840 -0.417 0.000 0.799 88 L CB -0.207 41.676 42.059 -0.292 0.000 0.925 88 L HN 0.067 nan 8.230 nan 0.000 0.446 89 K N -0.174 119.959 120.400 -0.444 0.000 3.035 89 K HA -0.171 4.148 4.320 -0.001 0.000 0.262 89 K C -0.204 175.995 176.600 -0.669 0.000 1.024 89 K CA 0.852 56.618 56.287 -0.867 0.000 0.748 89 K CB -1.554 30.611 32.500 -0.558 0.000 1.247 89 K HN 0.245 nan 8.250 nan 0.000 0.482 90 M N 0.921 120.161 119.600 -0.599 0.000 2.219 90 M HA 0.060 4.540 4.480 -0.001 0.000 0.353 90 M C 0.526 176.486 176.300 -0.567 0.000 1.304 90 M CA 0.206 55.040 55.300 -0.777 0.000 1.115 90 M CB 0.274 32.013 32.600 -1.434 0.000 1.664 90 M HN -0.051 nan 8.290 nan 0.000 0.459 91 D N 4.075 124.260 120.400 -0.357 0.000 2.801 91 D HA 0.162 4.801 4.640 -0.001 0.000 0.232 91 D C -0.425 175.846 176.300 -0.049 0.000 1.128 91 D CA 0.135 54.074 54.000 -0.101 0.000 1.003 91 D CB -0.758 40.009 40.800 -0.055 0.000 1.110 91 D HN 0.365 nan 8.370 nan 0.000 0.477 92 F N 0.812 120.863 119.950 0.170 0.000 2.538 92 F HA 0.005 4.532 4.527 -0.001 0.000 0.382 92 F C 1.271 177.268 175.800 0.329 0.000 1.069 92 F CA 0.148 58.300 58.000 0.253 0.000 1.138 92 F CB 0.270 39.545 39.000 0.458 0.000 1.068 92 F HN -0.223 nan 8.300 nan 0.000 0.556 93 T N 3.604 118.307 114.554 0.249 0.000 2.815 93 T HA 0.306 4.655 4.350 -0.001 0.000 0.289 93 T C -1.080 173.557 174.700 -0.104 0.000 1.000 93 T CA -0.607 61.580 62.100 0.144 0.000 0.958 93 T CB 0.409 69.267 68.868 -0.017 0.000 0.944 93 T HN 0.379 nan 8.240 nan 0.000 0.442 94 W N 2.053 123.458 121.300 0.176 0.000 2.736 94 W HA 0.623 5.283 4.660 -0.001 0.000 0.335 94 W C -0.826 175.731 176.519 0.064 0.000 1.059 94 W CA -0.999 56.405 57.345 0.098 0.000 1.226 94 W CB 1.037 30.450 29.460 -0.078 0.000 1.416 94 W HN 0.551 nan 8.180 nan 0.000 0.505 95 Y N 1.750 122.203 120.300 0.255 0.000 2.376 95 Y HA 0.252 4.801 4.550 -0.001 0.000 0.325 95 Y C 0.703 176.697 175.900 0.157 0.000 1.199 95 Y CA -0.456 57.729 58.100 0.141 0.000 1.206 95 Y CB 0.698 39.187 38.460 0.048 0.000 1.229 95 Y HN 0.211 nan 8.280 nan 0.000 0.480 96 D N 1.131 121.694 120.400 0.270 0.000 2.372 96 D HA 0.296 4.935 4.640 -0.001 0.000 0.243 96 D C -0.182 176.191 176.300 0.121 0.000 1.121 96 D CA -0.006 54.110 54.000 0.194 0.000 0.898 96 D CB 0.906 41.828 40.800 0.203 0.000 1.202 96 D HN 0.681 nan 8.370 nan 0.000 0.428 97 A N 2.382 125.227 122.820 0.042 0.000 2.531 97 A HA 0.024 4.344 4.320 -0.001 0.000 0.236 97 A C 0.265 177.720 177.584 -0.214 0.000 1.062 97 A CA 0.148 52.123 52.037 -0.104 0.000 0.760 97 A CB 0.060 18.957 19.000 -0.172 0.000 0.995 97 A HN 0.507 nan 8.150 nan 0.000 0.501 98 E N 1.935 121.982 120.200 -0.256 0.000 2.014 98 E HA 0.330 4.679 4.350 -0.001 0.000 0.275 98 E C -0.711 175.720 176.600 -0.281 0.000 0.997 98 E CA -0.039 56.246 56.400 -0.190 0.000 0.804 98 E CB 0.533 30.172 29.700 -0.102 0.000 1.090 98 E HN 0.774 nan 8.360 nan 0.000 0.401 99 Y N 0.934 121.181 120.300 -0.089 0.000 2.344 99 Y HA 0.045 4.594 4.550 -0.001 0.000 0.261 99 Y C 1.762 177.564 175.900 -0.162 0.000 1.080 99 Y CA 0.283 58.281 58.100 -0.171 0.000 1.151 99 Y CB 0.443 38.715 38.460 -0.314 0.000 1.059 99 Y HN 0.335 nan 8.280 nan 0.000 0.490 100 S N -2.702 113.020 115.700 0.037 0.000 4.476 100 S HA -0.021 4.448 4.470 -0.001 0.000 0.193 100 S C 1.506 176.089 174.600 -0.029 0.000 1.131 100 S CA 0.302 58.482 58.200 -0.032 0.000 1.198 100 S CB -0.386 62.761 63.200 -0.089 0.000 1.566 100 S HN 0.117 nan 8.310 nan 0.000 0.507 101 S N 2.325 117.990 115.700 -0.058 0.000 2.423 101 S HA 0.320 4.789 4.470 -0.001 0.000 0.231 101 S C 1.083 175.683 174.600 0.000 0.000 1.014 101 S CA 0.759 58.929 58.200 -0.049 0.000 0.965 101 S CB -0.276 62.867 63.200 -0.096 0.000 0.785 101 S HN 0.697 nan 8.310 nan 0.000 0.495 102 A N 1.696 124.540 122.820 0.040 0.000 2.292 102 A HA 0.309 4.628 4.320 -0.001 0.000 0.265 102 A C 0.836 178.458 177.584 0.062 0.000 1.133 102 A CA -0.334 51.757 52.037 0.089 0.000 0.807 102 A CB 0.111 19.215 19.000 0.173 0.000 1.102 102 A HN 0.203 nan 8.150 nan 0.000 0.502 103 Q N -0.637 119.207 119.800 0.073 0.000 3.026 103 Q HA 0.093 4.433 4.340 -0.001 0.000 0.195 103 Q C -0.100 175.923 176.000 0.040 0.000 1.160 103 Q CA 0.320 56.154 55.803 0.051 0.000 1.225 103 Q CB 0.085 28.857 28.738 0.055 0.000 1.328 103 Q HN 0.618 nan 8.270 nan 0.000 0.696 104 K N -1.144 119.276 120.400 0.034 0.000 2.501 104 K HA 0.298 4.617 4.320 -0.001 0.000 0.204 104 K C 0.121 176.744 176.600 0.039 0.000 1.067 104 K CA 0.375 56.675 56.287 0.021 0.000 1.060 104 K CB 1.372 33.877 32.500 0.008 0.000 0.873 104 K HN 0.729 nan 8.250 nan 0.000 0.540 105 G N 1.255 110.107 108.800 0.087 0.000 4.571 105 G HA2 0.013 3.972 3.960 -0.001 0.000 0.226 105 G HA3 0.013 3.972 3.960 -0.001 0.000 0.226 105 G C -1.227 173.773 174.900 0.166 0.000 1.529 105 G CA -0.615 44.599 45.100 0.190 0.000 1.161 105 G HN 0.049 nan 8.290 nan 0.000 0.572 106 L N 2.338 123.609 121.223 0.080 0.000 2.315 106 L HA 0.705 5.044 4.340 -0.001 0.000 0.283 106 L C 0.425 177.130 176.870 -0.274 0.000 1.089 106 L CA -0.482 54.288 54.840 -0.116 0.000 0.833 106 L CB 0.360 42.372 42.059 -0.079 0.000 1.170 106 L HN 0.390 nan 8.230 nan 0.000 0.442 107 K N 3.250 123.313 120.400 -0.561 0.000 2.395 107 K HA 0.680 5.000 4.320 -0.001 0.000 0.247 107 K C -1.671 174.490 176.600 -0.733 0.000 0.973 107 K CA -0.874 55.011 56.287 -0.670 0.000 0.828 107 K CB 1.751 33.608 32.500 -1.072 0.000 1.272 107 K HN 0.279 nan 8.250 nan 0.000 0.439 108 Y N -0.472 119.814 120.300 -0.024 0.000 2.524 108 Y HA 0.406 4.956 4.550 -0.001 0.000 0.347 108 Y C -0.681 175.252 175.900 0.054 0.000 1.005 108 Y CA -0.886 57.203 58.100 -0.019 0.000 1.025 108 Y CB 3.051 41.481 38.460 -0.050 0.000 1.275 108 Y HN 0.583 nan 8.280 nan 0.000 0.460 109 T N 2.741 117.347 114.554 0.088 0.000 2.812 109 T HA 0.512 4.861 4.350 -0.001 0.000 0.282 109 T C -1.257 173.361 174.700 -0.137 0.000 0.990 109 T CA -0.810 61.328 62.100 0.063 0.000 0.960 109 T CB 1.348 70.204 68.868 -0.019 0.000 0.948 109 T HN 0.589 nan 8.240 nan 0.000 0.438 110 Q N 1.107 120.854 119.800 -0.088 0.000 2.340 110 Q HA 0.312 4.652 4.340 -0.001 0.000 0.276 110 Q C -0.284 175.809 176.000 0.155 0.000 1.048 110 Q CA -0.736 54.935 55.803 -0.220 0.000 0.832 110 Q CB 1.175 29.555 28.738 -0.596 0.000 1.373 110 Q HN 0.681 nan 8.270 nan 0.000 0.409 111 H N 0.680 119.845 119.070 0.158 0.000 2.551 111 H HA 0.056 4.612 4.556 -0.001 0.000 0.266 111 H C 0.457 176.001 175.328 0.359 0.000 0.964 111 H CA 1.106 57.270 56.048 0.194 0.000 1.180 111 H CB 0.097 29.888 29.762 0.048 0.000 1.408 111 H HN 0.660 nan 8.280 nan 0.000 0.563 112 T N -0.954 113.848 114.554 0.413 0.000 2.930 112 T HA 0.112 4.461 4.350 -0.001 0.000 0.306 112 T C 1.746 176.669 174.700 0.372 0.000 1.045 112 T CA -0.456 61.852 62.100 0.347 0.000 1.134 112 T CB 0.985 69.992 68.868 0.232 0.000 0.961 112 T HN 0.105 nan 8.240 nan 0.000 0.545 113 L N 2.176 123.575 121.223 0.293 0.000 2.201 113 L HA -0.003 4.337 4.340 -0.001 0.000 0.212 113 L C 3.111 179.962 176.870 -0.033 0.000 1.105 113 L CA 1.278 56.194 54.840 0.128 0.000 0.775 113 L CB -0.997 41.175 42.059 0.187 0.000 0.913 113 L HN 0.946 nan 8.230 nan 0.000 0.440 114 A N 0.044 122.899 122.820 0.058 0.000 1.940 114 A HA -0.267 4.053 4.320 -0.001 0.000 0.219 114 A C 2.138 179.705 177.584 -0.028 0.000 1.176 114 A CA 1.498 53.572 52.037 0.063 0.000 0.631 114 A CB -0.682 18.442 19.000 0.206 0.000 0.814 114 A HN 0.393 nan 8.150 nan 0.000 0.446 115 F N 0.814 120.689 119.950 -0.125 0.000 2.084 115 F HA -0.088 4.439 4.527 -0.001 0.000 0.296 115 F C 2.166 177.755 175.800 -0.352 0.000 1.111 115 F CA 2.033 59.919 58.000 -0.190 0.000 1.224 115 F CB -0.554 38.434 39.000 -0.018 0.000 0.991 115 F HN 0.341 nan 8.300 nan 0.000 0.471 116 E N 0.425 120.366 120.200 -0.431 0.000 2.077 116 E HA -0.203 4.147 4.350 -0.001 0.000 0.193 116 E C 2.149 178.429 176.600 -0.534 0.000 0.989 116 E CA 1.753 57.782 56.400 -0.618 0.000 0.800 116 E CB -0.181 28.873 29.700 -1.076 0.000 0.746 116 E HN 0.404 nan 8.360 nan 0.000 0.452 117 K N -0.102 120.012 120.400 -0.476 0.000 2.002 117 K HA -0.121 4.199 4.320 -0.001 0.000 0.209 117 K C 2.393 178.753 176.600 -0.399 0.000 1.048 117 K CA 1.614 57.643 56.287 -0.430 0.000 0.930 117 K CB -0.291 31.967 32.500 -0.404 0.000 0.714 117 K HN 0.232 nan 8.250 nan 0.000 0.438 118 S N 0.744 115.996 115.700 -0.746 0.000 2.370 118 S HA -0.212 4.257 4.470 -0.001 0.000 0.226 118 S C 2.355 176.563 174.600 -0.654 0.000 1.033 118 S CA 1.451 59.069 58.200 -0.969 0.000 1.011 118 S CB -0.942 61.539 63.200 -1.197 0.000 0.852 118 S HN 0.334 nan 8.310 nan 0.000 0.457 119 C N 1.648 120.422 119.300 -0.878 0.000 2.446 119 C HA -0.002 4.458 4.460 -0.001 0.000 0.277 119 C C 3.161 177.652 174.990 -0.832 0.000 1.275 119 C CA 1.239 59.583 59.018 -1.123 0.000 1.727 119 C CB -1.796 24.538 27.740 -2.344 0.000 2.010 119 C HN 0.688 nan 8.230 nan 0.000 0.486 120 T N 1.262 115.437 114.554 -0.632 0.000 2.746 120 T HA -0.166 4.183 4.350 -0.001 0.000 0.267 120 T C 1.676 176.293 174.700 -0.138 0.000 1.039 120 T CA 1.359 63.349 62.100 -0.183 0.000 1.142 120 T CB -0.377 68.550 68.868 0.097 0.000 0.866 120 T HN 0.393 nan 8.240 nan 0.000 0.444 121 L N 0.689 121.790 121.223 -0.203 0.000 2.141 121 L HA 0.130 4.470 4.340 -0.001 0.000 0.209 121 L C 1.906 178.547 176.870 -0.382 0.000 1.094 121 L CA 1.408 55.985 54.840 -0.439 0.000 0.763 121 L CB -0.931 40.753 42.059 -0.625 0.000 0.908 121 L HN 0.242 nan 8.230 nan 0.000 0.437 122 F N 0.386 120.115 119.950 -0.368 0.000 2.134 122 F HA -0.234 4.292 4.527 -0.001 0.000 0.299 122 F C 2.214 177.904 175.800 -0.183 0.000 1.097 122 F CA 1.834 59.701 58.000 -0.221 0.000 1.264 122 F CB -0.309 38.614 39.000 -0.128 0.000 1.001 122 F HN 0.227 nan 8.300 nan 0.000 0.479 123 N N 0.794 119.534 118.700 0.068 0.000 2.244 123 N HA -0.126 4.614 4.740 -0.001 0.000 0.183 123 N C 2.051 177.468 175.510 -0.156 0.000 1.016 123 N CA 1.507 54.579 53.050 0.038 0.000 0.866 123 N CB -0.417 38.141 38.487 0.119 0.000 0.980 123 N HN 0.373 nan 8.380 nan 0.000 0.430 124 I N 0.851 121.268 120.570 -0.255 0.000 2.226 124 I HA -0.266 3.904 4.170 -0.001 0.000 0.245 124 I C 2.218 178.077 176.117 -0.430 0.000 1.100 124 I CA 1.053 62.125 61.300 -0.380 0.000 1.374 124 I CB -0.265 37.499 38.000 -0.393 0.000 1.057 124 I HN 0.076 nan 8.210 nan 0.000 0.413 125 A N 0.312 122.829 122.820 -0.504 0.000 1.877 125 A HA -0.160 4.159 4.320 -0.001 0.000 0.216 125 A C 2.418 179.765 177.584 -0.395 0.000 1.186 125 A CA 1.784 53.438 52.037 -0.638 0.000 0.620 125 A CB -0.980 16.973 19.000 -1.745 0.000 0.822 125 A HN 0.242 nan 8.150 nan 0.000 0.443 126 V N 0.272 119.988 119.914 -0.331 0.000 2.343 126 V HA -0.271 3.848 4.120 -0.001 0.000 0.247 126 V C 2.411 178.489 176.094 -0.027 0.000 1.051 126 V CA 2.036 64.305 62.300 -0.051 0.000 1.036 126 V CB -0.683 31.154 31.823 0.024 0.000 0.654 126 V HN 0.578 nan 8.190 nan 0.000 0.451 127 I N -1.070 119.430 120.570 -0.116 0.000 2.361 127 I HA -0.241 3.928 4.170 -0.001 0.000 0.251 127 I C 2.287 178.346 176.117 -0.096 0.000 1.133 127 I CA 1.567 62.789 61.300 -0.130 0.000 1.413 127 I CB -0.409 37.453 38.000 -0.230 0.000 1.073 127 I HN 0.219 nan 8.210 nan 0.000 0.424 128 F N 1.183 121.088 119.950 -0.074 0.000 2.171 128 F HA -0.222 4.305 4.527 -0.001 0.000 0.300 128 F C 2.957 178.744 175.800 -0.021 0.000 1.090 128 F CA 1.846 59.816 58.000 -0.051 0.000 1.293 128 F CB -1.258 37.693 39.000 -0.083 0.000 1.013 128 F HN 0.192 nan 8.300 nan 0.000 0.486 129 T N -2.566 112.090 114.554 0.170 0.000 2.951 129 T HA -0.167 4.182 4.350 -0.001 0.000 0.268 129 T C 1.710 176.464 174.700 0.089 0.000 1.073 129 T CA 1.127 63.296 62.100 0.116 0.000 1.134 129 T CB -0.408 68.528 68.868 0.114 0.000 0.884 129 T HN 0.362 nan 8.240 nan 0.000 0.479 130 Q N 0.363 120.209 119.800 0.077 0.000 2.172 130 Q HA 0.168 4.508 4.340 -0.001 0.000 0.200 130 Q C 2.340 178.377 176.000 0.062 0.000 0.964 130 Q CA 1.113 56.952 55.803 0.061 0.000 0.855 130 Q CB -0.299 28.464 28.738 0.042 0.000 0.918 130 Q HN 0.565 nan 8.270 nan 0.000 0.444 131 I N 0.693 121.309 120.570 0.076 0.000 2.252 131 I HA -0.241 3.929 4.170 -0.001 0.000 0.245 131 I C 2.412 178.585 176.117 0.093 0.000 1.102 131 I CA 0.859 62.211 61.300 0.086 0.000 1.385 131 I CB -0.363 37.711 38.000 0.122 0.000 1.064 131 I HN 0.144 nan 8.210 nan 0.000 0.414 132 A N 0.821 123.701 122.820 0.100 0.000 1.902 132 A HA -0.247 4.072 4.320 -0.001 0.000 0.217 132 A C 2.453 180.080 177.584 0.071 0.000 1.181 132 A CA 1.728 53.814 52.037 0.082 0.000 0.623 132 A CB -0.641 18.396 19.000 0.063 0.000 0.818 132 A HN 0.344 nan 8.150 nan 0.000 0.443 133 R N -0.340 120.197 120.500 0.062 0.000 2.073 133 R HA -0.174 4.166 4.340 -0.001 0.000 0.234 133 R C 2.180 178.520 176.300 0.067 0.000 1.134 133 R CA 1.813 57.947 56.100 0.057 0.000 0.952 133 R CB -0.302 30.028 30.300 0.049 0.000 0.850 133 R HN 0.696 nan 8.270 nan 0.000 0.433 134 E N 0.034 120.273 120.200 0.065 0.000 2.153 134 E HA -0.149 4.201 4.350 -0.001 0.000 0.194 134 E C 0.463 177.103 176.600 0.067 0.000 0.988 134 E CA 1.229 57.666 56.400 0.061 0.000 0.811 134 E CB 0.084 29.816 29.700 0.054 0.000 0.746 134 E HN 0.508 nan 8.360 nan 0.000 0.466 135 N N 0.088 118.835 118.700 0.077 0.000 2.251 135 N HA 0.057 4.796 4.740 -0.001 0.000 0.217 135 N C 0.587 176.163 175.510 0.110 0.000 1.124 135 N CA -0.333 52.767 53.050 0.083 0.000 0.843 135 N CB 0.400 38.937 38.487 0.082 0.000 1.024 135 N HN 0.079 nan 8.380 nan 0.000 0.501 136 I N 1.149 121.793 120.570 0.124 0.000 3.528 136 I HA -0.050 4.120 4.170 -0.001 0.000 0.298 136 I C 0.952 177.181 176.117 0.188 0.000 1.281 136 I CA 0.634 62.050 61.300 0.192 0.000 1.269 136 I CB -0.392 37.707 38.000 0.166 0.000 1.013 136 I HN 0.170 nan 8.210 nan 0.000 0.512 137 N N -0.085 118.679 118.700 0.107 0.000 2.409 137 N HA 0.009 4.749 4.740 -0.001 0.000 0.174 137 N C 0.959 176.469 175.510 -0.001 0.000 1.037 137 N CA 0.276 53.357 53.050 0.052 0.000 0.898 137 N CB 0.239 38.751 38.487 0.041 0.000 1.010 137 N HN 0.381 nan 8.380 nan 0.000 0.445 138 E N 1.188 121.396 120.200 0.014 0.000 4.068 138 E HA -0.030 4.319 4.350 -0.001 0.000 0.355 138 E C 0.618 177.143 176.600 -0.125 0.000 1.511 138 E CA 0.034 56.418 56.400 -0.027 0.000 1.957 138 E CB 0.194 29.903 29.700 0.015 0.000 1.345 138 E HN 0.198 nan 8.360 nan 0.000 0.796 139 D N 0.240 120.573 120.400 -0.111 0.000 2.400 139 D HA -0.103 4.536 4.640 -0.001 0.000 0.243 139 D C -0.256 175.987 176.300 -0.096 0.000 1.184 139 D CA 0.019 53.900 54.000 -0.199 0.000 0.853 139 D CB -0.610 40.130 40.800 -0.100 0.000 0.944 139 D HN 0.649 nan 8.370 nan 0.000 0.501 140 Y N -0.942 119.371 120.300 0.021 0.000 4.543 140 Y HA -0.421 4.128 4.550 -0.001 0.000 0.303 140 Y C 2.043 177.968 175.900 0.042 0.000 1.054 140 Y CA 0.933 59.051 58.100 0.031 0.000 1.902 140 Y CB -1.405 37.070 38.460 0.025 0.000 1.052 140 Y HN 0.184 nan 8.280 nan 0.000 0.448 141 K N 1.437 121.943 120.400 0.177 0.000 2.034 141 K HA -0.308 4.012 4.320 -0.001 0.000 0.214 141 K C 1.479 178.144 176.600 0.108 0.000 1.051 141 K CA 2.399 58.763 56.287 0.127 0.000 0.931 141 K CB -0.300 32.249 32.500 0.080 0.000 0.715 141 K HN 0.458 nan 8.250 nan 0.000 0.446 142 N N -0.209 118.549 118.700 0.098 0.000 2.142 142 N HA -0.107 4.633 4.740 -0.001 0.000 0.186 142 N C 1.570 177.132 175.510 0.086 0.000 1.023 142 N CA 1.913 55.013 53.050 0.083 0.000 0.852 142 N CB -0.064 38.471 38.487 0.080 0.000 0.998 142 N HN 0.120 nan 8.380 nan 0.000 0.424 143 S N -0.029 115.736 115.700 0.109 0.000 2.382 143 S HA -0.048 4.421 4.470 -0.001 0.000 0.228 143 S C 1.906 176.536 174.600 0.050 0.000 1.027 143 S CA 0.897 59.149 58.200 0.087 0.000 0.991 143 S CB -0.299 62.965 63.200 0.107 0.000 0.823 143 S HN 0.351 nan 8.310 nan 0.000 0.469 144 I N 1.550 122.159 120.570 0.066 0.000 2.202 144 I HA -0.204 3.966 4.170 -0.001 0.000 0.242 144 I C 2.721 178.845 176.117 0.012 0.000 1.091 144 I CA 1.102 62.427 61.300 0.042 0.000 1.368 144 I CB -0.522 37.541 38.000 0.105 0.000 1.058 144 I HN 0.272 nan 8.210 nan 0.000 0.410 145 A N 0.787 123.619 122.820 0.019 0.000 1.940 145 A HA -0.215 4.104 4.320 -0.001 0.000 0.219 145 A C 2.087 179.628 177.584 -0.071 0.000 1.176 145 A CA 1.828 53.852 52.037 -0.020 0.000 0.631 145 A CB -0.659 18.342 19.000 0.001 0.000 0.814 145 A HN 0.444 nan 8.150 nan 0.000 0.446 146 N N -0.254 118.429 118.700 -0.029 0.000 2.250 146 N HA -0.004 4.736 4.740 -0.001 0.000 0.181 146 N C 1.679 177.147 175.510 -0.069 0.000 1.017 146 N CA 1.021 54.046 53.050 -0.042 0.000 0.866 146 N CB -0.223 38.330 38.487 0.109 0.000 0.985 146 N HN 0.475 nan 8.380 nan 0.000 0.429 147 L N 0.670 121.878 121.223 -0.025 0.000 2.141 147 L HA -0.088 4.252 4.340 -0.001 0.000 0.209 147 L C 2.187 179.042 176.870 -0.024 0.000 1.094 147 L CA 0.892 55.722 54.840 -0.017 0.000 0.763 147 L CB -0.490 41.548 42.059 -0.034 0.000 0.908 147 L HN 0.100 nan 8.230 nan 0.000 0.437 148 T N -0.500 114.023 114.554 -0.052 0.000 2.777 148 T HA -0.172 4.178 4.350 -0.001 0.000 0.266 148 T C 1.919 176.564 174.700 -0.091 0.000 1.040 148 T CA 1.192 63.280 62.100 -0.019 0.000 1.141 148 T CB -0.015 68.820 68.868 -0.055 0.000 0.868 148 T HN 0.273 nan 8.240 nan 0.000 0.444 149 K N 1.024 121.247 120.400 -0.294 0.000 2.097 149 K HA 0.090 4.409 4.320 -0.001 0.000 0.205 149 K C 2.663 179.005 176.600 -0.431 0.000 1.050 149 K CA 1.006 56.967 56.287 -0.544 0.000 0.938 149 K CB -0.238 31.530 32.500 -1.220 0.000 0.718 149 K HN 0.255 nan 8.250 nan 0.000 0.442 150 A N 1.519 124.183 122.820 -0.261 0.000 1.883 150 A HA -0.211 4.109 4.320 -0.001 0.000 0.217 150 A C 1.982 179.578 177.584 0.020 0.000 1.186 150 A CA 1.369 53.362 52.037 -0.072 0.000 0.624 150 A CB -0.756 18.291 19.000 0.078 0.000 0.822 150 A HN 0.380 nan 8.150 nan 0.000 0.444 151 F N 1.343 121.254 119.950 -0.065 0.000 2.091 151 F HA -0.189 4.337 4.527 -0.001 0.000 0.299 151 F C 2.618 178.393 175.800 -0.042 0.000 1.103 151 F CA 1.782 59.768 58.000 -0.023 0.000 1.228 151 F CB -1.024 37.906 39.000 -0.116 0.000 0.984 151 F HN 0.243 nan 8.300 nan 0.000 0.477 152 S N -0.488 115.024 115.700 -0.314 0.000 2.370 152 S HA -0.218 4.251 4.470 -0.001 0.000 0.226 152 S C 2.378 176.863 174.600 -0.192 0.000 1.033 152 S CA 1.724 59.698 58.200 -0.376 0.000 1.011 152 S CB -1.087 61.962 63.200 -0.252 0.000 0.852 152 S HN 0.582 nan 8.310 nan 0.000 0.457 153 C N 0.707 119.879 119.300 -0.214 0.000 2.432 153 C HA 0.050 4.509 4.460 -0.001 0.000 0.277 153 C C 2.258 177.079 174.990 -0.281 0.000 1.249 153 C CA 0.434 59.231 59.018 -0.369 0.000 1.725 153 C CB -1.903 25.522 27.740 -0.525 0.000 2.028 153 C HN 0.635 nan 8.230 nan 0.000 0.477 154 F N 1.236 121.113 119.950 -0.121 0.000 2.234 154 F HA -0.091 4.435 4.527 -0.001 0.000 0.299 154 F C 2.418 178.197 175.800 -0.035 0.000 1.087 154 F CA 1.704 59.658 58.000 -0.077 0.000 1.340 154 F CB -0.874 38.094 39.000 -0.053 0.000 1.031 154 F HN 0.375 nan 8.300 nan 0.000 0.500 155 E N -0.711 119.556 120.200 0.113 0.000 2.051 155 E HA -0.293 4.057 4.350 -0.001 0.000 0.192 155 E C 2.261 178.881 176.600 0.033 0.000 0.991 155 E CA 1.269 57.680 56.400 0.019 0.000 0.799 155 E CB -0.499 29.085 29.700 -0.192 0.000 0.748 155 E HN 0.481 nan 8.360 nan 0.000 0.449 156 Y N 1.051 121.302 120.300 -0.082 0.000 2.181 156 Y HA -0.192 4.357 4.550 -0.001 0.000 0.288 156 Y C 1.961 177.865 175.900 0.007 0.000 1.146 156 Y CA 1.607 59.676 58.100 -0.051 0.000 1.164 156 Y CB -0.091 38.322 38.460 -0.078 0.000 0.982 156 Y HN 0.047 nan 8.280 nan 0.000 0.515 157 L N -0.375 120.958 121.223 0.184 0.000 2.017 157 L HA -0.251 4.089 4.340 -0.001 0.000 0.208 157 L C 2.782 179.755 176.870 0.172 0.000 1.073 157 L CA 1.763 56.766 54.840 0.272 0.000 0.745 157 L CB -0.842 41.350 42.059 0.222 0.000 0.894 157 L HN 0.376 nan 8.230 nan 0.000 0.432 158 S N -0.741 115.016 115.700 0.095 0.000 2.402 158 S HA -0.174 4.296 4.470 -0.001 0.000 0.229 158 S C 1.610 176.194 174.600 -0.026 0.000 1.021 158 S CA 1.094 59.321 58.200 0.045 0.000 0.974 158 S CB -0.305 62.915 63.200 0.033 0.000 0.800 158 S HN 0.518 nan 8.310 nan 0.000 0.484 159 E N 0.842 120.983 120.200 -0.098 0.000 2.447 159 E HA 0.166 4.515 4.350 -0.001 0.000 0.195 159 E C 1.168 177.596 176.600 -0.286 0.000 1.028 159 E CA 0.192 56.493 56.400 -0.164 0.000 0.876 159 E CB -0.008 29.594 29.700 -0.164 0.000 0.885 159 E HN 0.578 nan 8.360 nan 0.000 0.500 160 N N -0.221 118.222 118.700 -0.428 0.000 2.273 160 N HA 0.093 4.832 4.740 -0.001 0.000 0.192 160 N C -0.581 174.454 175.510 -0.792 0.000 1.132 160 N CA 0.242 52.866 53.050 -0.709 0.000 0.887 160 N CB 0.802 38.546 38.487 -1.238 0.000 1.048 160 N HN -0.014 nan 8.380 nan 0.000 0.490 161 F N 1.021 120.895 119.950 -0.126 0.000 2.445 161 F HA 0.414 4.940 4.527 -0.001 0.000 0.348 161 F C 1.113 176.882 175.800 -0.051 0.000 1.125 161 F CA -0.590 57.368 58.000 -0.069 0.000 0.983 161 F CB 1.444 40.416 39.000 -0.047 0.000 1.198 161 F HN -0.251 nan 8.300 nan 0.000 0.436 162 L N 1.915 123.182 121.223 0.073 0.000 2.515 162 L HA 0.228 4.568 4.340 -0.001 0.000 0.223 162 L C 0.711 177.599 176.870 0.030 0.000 1.079 162 L CA 0.321 55.182 54.840 0.035 0.000 0.857 162 L CB 0.004 42.059 42.059 -0.006 0.000 1.050 162 L HN 0.514 nan 8.230 nan 0.000 0.476 163 N N 0.212 118.934 118.700 0.037 0.000 2.541 163 N HA 0.085 4.824 4.740 -0.001 0.000 0.297 163 N C -0.183 175.317 175.510 -0.017 0.000 1.503 163 N CA 0.055 53.107 53.050 0.003 0.000 0.919 163 N CB 1.223 39.707 38.487 -0.005 0.000 1.305 163 N HN -0.041 nan 8.380 nan 0.000 0.501 164 S N 1.996 117.694 115.700 -0.003 0.000 2.562 164 S HA 0.171 4.640 4.470 -0.001 0.000 0.281 164 S C -0.912 173.600 174.600 -0.145 0.000 1.333 164 S CA -0.831 57.349 58.200 -0.033 0.000 1.052 164 S CB 0.899 64.102 63.200 0.004 0.000 0.884 164 S HN 0.214 nan 8.310 nan 0.000 0.506 165 P HA 0.050 nan 4.420 nan 0.000 0.231 165 P C 0.233 177.121 177.300 -0.687 0.000 1.168 165 P CA 0.215 62.961 63.100 -0.590 0.000 0.779 165 P CB 0.079 31.245 31.700 -0.889 0.000 0.844 166 S N -0.144 115.378 115.700 -0.297 0.000 2.525 166 S HA 0.191 4.660 4.470 -0.001 0.000 0.278 166 S C 1.136 175.738 174.600 0.003 0.000 1.234 166 S CA -0.688 57.491 58.200 -0.036 0.000 1.058 166 S CB 1.271 64.539 63.200 0.113 0.000 0.983 166 S HN -0.128 nan 8.310 nan 0.000 0.495 167 V N 4.300 124.270 119.914 0.092 0.000 2.490 167 V HA -0.107 4.013 4.120 -0.001 0.000 0.250 167 V C 1.572 177.678 176.094 0.021 0.000 1.061 167 V CA 2.371 64.721 62.300 0.083 0.000 1.064 167 V CB -0.639 31.295 31.823 0.186 0.000 0.670 167 V HN 0.934 nan 8.190 nan 0.000 0.461 168 D N 0.073 120.504 120.400 0.051 0.000 2.178 168 D HA -0.078 4.562 4.640 -0.001 0.000 0.201 168 D C 1.605 177.868 176.300 -0.061 0.000 0.980 168 D CA 1.024 55.008 54.000 -0.027 0.000 0.842 168 D CB -0.025 40.551 40.800 -0.374 0.000 0.948 168 D HN 0.367 nan 8.370 nan 0.000 0.472 169 L N 0.953 122.135 121.223 -0.068 0.000 2.653 169 L HA 0.111 4.450 4.340 -0.001 0.000 0.231 169 L C 0.394 177.272 176.870 0.013 0.000 1.153 169 L CA 0.275 55.115 54.840 0.001 0.000 0.933 169 L CB -0.379 41.650 42.059 -0.050 0.000 1.175 169 L HN -0.118 nan 8.230 nan 0.000 0.473 170 Q N -0.105 119.679 119.800 -0.027 0.000 2.311 170 Q HA 0.008 4.348 4.340 -0.001 0.000 0.272 170 Q C 1.496 177.490 176.000 -0.010 0.000 1.012 170 Q CA 0.185 55.977 55.803 -0.019 0.000 0.891 170 Q CB 1.394 30.111 28.738 -0.035 0.000 1.201 170 Q HN 0.079 nan 8.270 nan 0.000 0.391 171 S N 2.655 118.362 115.700 0.011 0.000 2.380 171 S HA -0.212 4.258 4.470 -0.001 0.000 0.229 171 S C 1.396 175.985 174.600 -0.018 0.000 1.043 171 S CA 1.970 60.177 58.200 0.011 0.000 1.038 171 S CB 0.190 63.396 63.200 0.009 0.000 0.872 171 S HN 0.670 nan 8.310 nan 0.000 0.456 172 E N 0.766 120.957 120.200 -0.015 0.000 2.208 172 E HA -0.090 4.259 4.350 -0.001 0.000 0.193 172 E C 1.445 177.925 176.600 -0.200 0.000 0.988 172 E CA 0.913 57.282 56.400 -0.051 0.000 0.828 172 E CB -0.736 29.042 29.700 0.130 0.000 0.763 172 E HN 0.524 nan 8.360 nan 0.000 0.478 173 N N 1.135 119.750 118.700 -0.141 0.000 2.333 173 N HA -0.064 4.675 4.740 -0.001 0.000 0.178 173 N C 1.927 177.351 175.510 -0.143 0.000 1.018 173 N CA 2.115 55.023 53.050 -0.237 0.000 0.882 173 N CB -0.358 37.767 38.487 -0.604 0.000 0.984 173 N HN 0.477 nan 8.380 nan 0.000 0.434 174 T N -1.058 113.454 114.554 -0.069 0.000 2.951 174 T HA -0.004 4.345 4.350 -0.001 0.000 0.268 174 T C 1.995 176.655 174.700 -0.065 0.000 1.073 174 T CA 0.636 62.730 62.100 -0.010 0.000 1.134 174 T CB 0.075 69.043 68.868 0.166 0.000 0.884 174 T HN 0.029 nan 8.240 nan 0.000 0.479 175 R N 0.357 120.812 120.500 -0.076 0.000 2.075 175 R HA 0.061 4.400 4.340 -0.001 0.000 0.232 175 R C 2.009 178.228 176.300 -0.134 0.000 1.126 175 R CA 1.064 57.120 56.100 -0.073 0.000 0.963 175 R CB -0.923 29.321 30.300 -0.094 0.000 0.858 175 R HN 0.410 nan 8.270 nan 0.000 0.435 176 F N 0.319 120.010 119.950 -0.431 0.000 2.102 176 F HA -0.152 4.374 4.527 -0.001 0.000 0.298 176 F C 1.503 177.152 175.800 -0.252 0.000 1.105 176 F CA 1.302 59.038 58.000 -0.440 0.000 1.239 176 F CB -0.528 38.106 39.000 -0.610 0.000 0.991 176 F HN 0.044 nan 8.300 nan 0.000 0.474 177 L N 0.677 121.615 121.223 -0.475 0.000 2.079 177 L HA -0.124 4.215 4.340 -0.001 0.000 0.210 177 L C 2.742 179.268 176.870 -0.573 0.000 1.081 177 L CA 1.872 56.240 54.840 -0.787 0.000 0.752 177 L CB -1.942 39.313 42.059 -1.339 0.000 0.896 177 L HN 0.296 nan 8.230 nan 0.000 0.433 178 A N -0.610 122.058 122.820 -0.254 0.000 1.902 178 A HA -0.199 4.120 4.320 -0.001 0.000 0.217 178 A C 2.104 179.687 177.584 -0.002 0.000 1.181 178 A CA 1.714 53.847 52.037 0.161 0.000 0.623 178 A CB -0.548 18.647 19.000 0.327 0.000 0.818 178 A HN 0.481 nan 8.150 nan 0.000 0.443 179 N N 0.159 118.768 118.700 -0.151 0.000 2.244 179 N HA -0.081 4.658 4.740 -0.001 0.000 0.183 179 N C 1.526 176.798 175.510 -0.398 0.000 1.016 179 N CA 1.075 53.975 53.050 -0.250 0.000 0.866 179 N CB -0.294 38.096 38.487 -0.163 0.000 0.980 179 N HN 0.386 nan 8.380 nan 0.000 0.430 180 I N 0.667 120.963 120.570 -0.457 0.000 2.202 180 I HA -0.204 3.965 4.170 -0.001 0.000 0.242 180 I C 2.149 178.026 176.117 -0.400 0.000 1.091 180 I CA 0.697 61.713 61.300 -0.472 0.000 1.368 180 I CB -1.062 36.606 38.000 -0.553 0.000 1.058 180 I HN 0.132 nan 8.210 nan 0.000 0.410 181 C N -0.453 118.681 119.300 -0.277 0.000 2.446 181 C HA -0.187 4.273 4.460 -0.001 0.000 0.277 181 C C 2.833 177.666 174.990 -0.262 0.000 1.275 181 C CA 0.739 59.657 59.018 -0.168 0.000 1.727 181 C CB -1.519 26.255 27.740 0.056 0.000 2.010 181 C HN 0.544 nan 8.230 nan 0.000 0.486 182 H N 0.714 119.405 119.070 -0.633 0.000 2.321 182 H HA -0.111 4.445 4.556 -0.001 0.000 0.300 182 H C 2.318 177.264 175.328 -0.638 0.000 1.087 182 H CA 1.295 56.814 56.048 -0.881 0.000 1.319 182 H CB -0.003 28.898 29.762 -1.434 0.000 1.379 182 H HN 0.420 nan 8.280 nan 0.000 0.501 183 A N 1.056 123.466 122.820 -0.684 0.000 1.883 183 A HA -0.207 4.113 4.320 -0.001 0.000 0.217 183 A C 2.186 179.347 177.584 -0.705 0.000 1.186 183 A CA 1.894 53.344 52.037 -0.978 0.000 0.624 183 A CB -0.485 17.507 19.000 -1.680 0.000 0.822 183 A HN 0.643 nan 8.150 nan 0.000 0.444 184 E N -0.358 119.553 120.200 -0.482 0.000 2.106 184 E HA -0.077 4.273 4.350 -0.001 0.000 0.192 184 E C 2.332 178.818 176.600 -0.190 0.000 0.984 184 E CA 0.808 57.064 56.400 -0.240 0.000 0.806 184 E CB -0.286 29.282 29.700 -0.221 0.000 0.750 184 E HN 0.628 nan 8.360 nan 0.000 0.458 185 A N 1.369 124.078 122.820 -0.184 0.000 1.877 185 A HA -0.284 4.036 4.320 -0.001 0.000 0.216 185 A C 2.182 179.716 177.584 -0.083 0.000 1.186 185 A CA 1.835 53.807 52.037 -0.109 0.000 0.620 185 A CB -0.530 18.418 19.000 -0.086 0.000 0.822 185 A HN 0.142 nan 8.150 nan 0.000 0.443 186 Q N 0.136 119.852 119.800 -0.140 0.000 2.050 186 Q HA -0.216 4.124 4.340 -0.001 0.000 0.202 186 Q C 1.962 177.909 176.000 -0.090 0.000 0.980 186 Q CA 2.392 58.122 55.803 -0.122 0.000 0.840 186 Q CB -0.405 28.183 28.738 -0.250 0.000 0.898 186 Q HN 0.769 nan 8.270 nan 0.000 0.424 187 E N -0.869 119.226 120.200 -0.175 0.000 2.058 187 E HA -0.211 4.139 4.350 -0.001 0.000 0.194 187 E C 1.645 178.173 176.600 -0.121 0.000 0.997 187 E CA 1.265 57.548 56.400 -0.194 0.000 0.801 187 E CB -0.145 29.497 29.700 -0.098 0.000 0.746 187 E HN 0.369 nan 8.360 nan 0.000 0.450 188 L N 0.223 121.362 121.223 -0.140 0.000 2.131 188 L HA -0.084 4.255 4.340 -0.001 0.000 0.210 188 L C 2.077 178.911 176.870 -0.060 0.000 1.092 188 L CA 1.322 56.006 54.840 -0.260 0.000 0.759 188 L CB -0.822 41.045 42.059 -0.320 0.000 0.903 188 L HN 0.265 nan 8.230 nan 0.000 0.435 189 F N -0.837 119.055 119.950 -0.097 0.000 2.146 189 F HA -0.184 4.343 4.527 -0.001 0.000 0.298 189 F C 2.281 178.076 175.800 -0.009 0.000 1.096 189 F CA 1.300 59.283 58.000 -0.029 0.000 1.275 189 F CB -0.274 38.697 39.000 -0.048 0.000 1.008 189 F HN -0.135 nan 8.300 nan 0.000 0.480 190 V N 0.138 120.066 119.914 0.023 0.000 2.261 190 V HA -0.305 3.814 4.120 -0.001 0.000 0.246 190 V C 2.396 178.471 176.094 -0.031 0.000 1.047 190 V CA 1.714 63.989 62.300 -0.042 0.000 1.015 190 V CB -0.797 31.020 31.823 -0.010 0.000 0.642 190 V HN 0.257 nan 8.190 nan 0.000 0.446 191 L N 0.090 121.338 121.223 0.041 0.000 2.127 191 L HA -0.202 4.137 4.340 -0.001 0.000 0.211 191 L C 2.381 179.374 176.870 0.204 0.000 1.089 191 L CA 1.961 56.893 54.840 0.153 0.000 0.757 191 L CB -0.961 41.206 42.059 0.179 0.000 0.899 191 L HN 0.356 nan 8.230 nan 0.000 0.434 192 K N -0.174 120.330 120.400 0.175 0.000 2.002 192 K HA -0.155 4.165 4.320 -0.001 0.000 0.209 192 K C 2.083 178.628 176.600 -0.090 0.000 1.048 192 K CA 1.326 57.669 56.287 0.093 0.000 0.930 192 K CB -0.185 32.326 32.500 0.018 0.000 0.714 192 K HN 0.249 nan 8.250 nan 0.000 0.438 193 L N 0.924 122.013 121.223 -0.222 0.000 2.191 193 L HA -0.172 4.167 4.340 -0.001 0.000 0.212 193 L C 2.069 178.877 176.870 -0.103 0.000 1.103 193 L CA 0.487 55.201 54.840 -0.209 0.000 0.769 193 L CB -0.347 41.541 42.059 -0.285 0.000 0.908 193 L HN 0.213 nan 8.230 nan 0.000 0.438 194 L N -0.277 120.914 121.223 -0.054 0.000 2.551 194 L HA -0.072 4.267 4.340 -0.001 0.000 0.228 194 L C 1.879 178.763 176.870 0.023 0.000 1.153 194 L CA 1.166 56.010 54.840 0.005 0.000 0.851 194 L CB -0.810 41.281 42.059 0.053 0.000 0.959 194 L HN 0.262 nan 8.230 nan 0.000 0.451 195 N N -1.096 117.601 118.700 -0.005 0.000 2.325 195 N HA -0.028 4.711 4.740 -0.001 0.000 0.182 195 N C 0.107 175.599 175.510 -0.030 0.000 1.088 195 N CA 0.183 53.222 53.050 -0.018 0.000 0.879 195 N CB 0.332 38.784 38.487 -0.058 0.000 0.983 195 N HN 0.278 nan 8.380 nan 0.000 0.471 196 D N 0.880 121.257 120.400 -0.039 0.000 2.347 196 D HA 0.113 4.752 4.640 -0.001 0.000 0.235 196 D C 1.085 177.372 176.300 -0.021 0.000 1.149 196 D CA -0.141 53.835 54.000 -0.040 0.000 0.850 196 D CB 0.911 41.674 40.800 -0.061 0.000 1.061 196 D HN -0.028 nan 8.370 nan 0.000 0.487 197 Q N 2.368 122.161 119.800 -0.012 0.000 2.173 197 Q HA -0.206 4.133 4.340 -0.001 0.000 0.208 197 Q C 1.302 177.298 176.000 -0.007 0.000 0.989 197 Q CA 1.278 57.082 55.803 0.001 0.000 0.872 197 Q CB 0.028 28.767 28.738 0.001 0.000 0.909 197 Q HN 0.636 nan 8.270 nan 0.000 0.420 198 I N -0.148 120.409 120.570 -0.021 0.000 2.235 198 I HA -0.173 3.996 4.170 -0.001 0.000 0.241 198 I C 2.250 178.339 176.117 -0.047 0.000 1.085 198 I CA 1.209 62.490 61.300 -0.033 0.000 1.378 198 I CB -0.508 37.473 38.000 -0.033 0.000 1.076 198 I HN -0.067 nan 8.210 nan 0.000 0.415 199 S N 0.427 116.097 115.700 -0.051 0.000 2.399 199 S HA -0.154 4.315 4.470 -0.001 0.000 0.231 199 S C 2.013 176.576 174.600 -0.061 0.000 1.022 199 S CA 1.405 59.565 58.200 -0.067 0.000 0.983 199 S CB -0.606 62.542 63.200 -0.088 0.000 0.803 199 S HN 0.623 nan 8.310 nan 0.000 0.480 200 S N 0.654 116.337 115.700 -0.027 0.000 2.584 200 S HA 0.089 4.558 4.470 -0.001 0.000 0.240 200 S C 1.440 176.098 174.600 0.097 0.000 0.975 200 S CA 0.619 58.837 58.200 0.030 0.000 0.949 200 S CB -0.082 63.160 63.200 0.071 0.000 0.761 200 S HN 0.153 nan 8.310 nan 0.000 0.536 201 K N 0.891 121.277 120.400 -0.024 0.000 2.360 201 K HA 0.221 4.540 4.320 -0.001 0.000 0.196 201 K C 0.354 176.693 176.600 -0.435 0.000 1.049 201 K CA 0.109 56.277 56.287 -0.198 0.000 1.049 201 K CB 0.129 32.520 32.500 -0.180 0.000 0.881 201 K HN 0.502 nan 8.250 nan 0.000 0.542 202 Q N 1.010 120.695 119.800 -0.191 0.000 3.184 202 Q HA 0.062 4.401 4.340 -0.001 0.000 0.288 202 Q C 0.183 176.168 176.000 -0.025 0.000 1.412 202 Q CA -0.197 55.516 55.803 -0.149 0.000 0.991 202 Q CB -0.135 28.549 28.738 -0.090 0.000 1.688 202 Q HN 0.315 nan 8.270 nan 0.000 0.554 203 Y N -0.347 119.966 120.300 0.022 0.000 2.062 203 Y HA -0.420 4.129 4.550 -0.001 0.000 0.273 203 Y C 2.790 178.691 175.900 0.002 0.000 1.206 203 Y CA 1.235 59.384 58.100 0.082 0.000 1.125 203 Y CB -0.284 38.252 38.460 0.128 0.000 0.951 203 Y HN 0.426 nan 8.280 nan 0.000 0.501 204 T N 0.420 115.027 114.554 0.090 0.000 2.720 204 T HA -0.220 4.130 4.350 -0.001 0.000 0.268 204 T C 1.876 176.559 174.700 -0.029 0.000 1.037 204 T CA 1.379 63.439 62.100 -0.067 0.000 1.144 204 T CB -0.517 68.221 68.868 -0.217 0.000 0.864 204 T HN 0.329 nan 8.240 nan 0.000 0.444 205 L N -0.105 121.100 121.223 -0.029 0.000 1.976 205 L HA -0.068 4.272 4.340 -0.001 0.000 0.209 205 L C 2.515 179.363 176.870 -0.037 0.000 1.071 205 L CA 1.726 56.550 54.840 -0.026 0.000 0.746 205 L CB -0.456 41.585 42.059 -0.030 0.000 0.890 205 L HN 0.302 nan 8.230 nan 0.000 0.432 206 I N -0.263 120.245 120.570 -0.105 0.000 2.194 206 I HA -0.337 3.832 4.170 -0.001 0.000 0.246 206 I C 2.884 178.938 176.117 -0.105 0.000 1.093 206 I CA 1.654 62.825 61.300 -0.214 0.000 1.355 206 I CB -0.879 36.746 38.000 -0.625 0.000 1.046 206 I HN 0.258 nan 8.210 nan 0.000 0.413 207 S N 0.245 115.940 115.700 -0.009 0.000 2.359 207 S HA -0.251 4.218 4.470 -0.001 0.000 0.224 207 S C 2.095 176.731 174.600 0.060 0.000 1.035 207 S CA 1.642 59.902 58.200 0.101 0.000 1.018 207 S CB -0.167 63.122 63.200 0.148 0.000 0.876 207 S HN 0.437 nan 8.310 nan 0.000 0.448 208 K N 0.548 120.962 120.400 0.024 0.000 2.057 208 K HA 0.021 4.340 4.320 -0.001 0.000 0.206 208 K C 2.172 178.783 176.600 0.017 0.000 1.050 208 K CA 1.410 57.704 56.287 0.012 0.000 0.935 208 K CB -0.390 32.108 32.500 -0.002 0.000 0.715 208 K HN 0.367 nan 8.250 nan 0.000 0.439 209 L N 0.827 122.065 121.223 0.025 0.000 2.093 209 L HA -0.154 4.185 4.340 -0.001 0.000 0.208 209 L C 2.376 179.255 176.870 0.014 0.000 1.085 209 L CA 0.935 55.797 54.840 0.037 0.000 0.755 209 L CB -0.321 41.795 42.059 0.095 0.000 0.904 209 L HN 0.108 nan 8.230 nan 0.000 0.435 210 S N -0.507 115.215 115.700 0.037 0.000 2.383 210 S HA -0.172 4.298 4.470 -0.001 0.000 0.227 210 S C 2.039 176.693 174.600 0.091 0.000 1.026 210 S CA 1.023 59.274 58.200 0.084 0.000 0.981 210 S CB -0.171 63.130 63.200 0.168 0.000 0.818 210 S HN 0.258 nan 8.310 nan 0.000 0.472 211 R N 2.158 122.704 120.500 0.077 0.000 2.081 211 R HA 0.078 4.417 4.340 -0.001 0.000 0.235 211 R C 2.111 178.426 176.300 0.026 0.000 1.131 211 R CA 1.634 57.778 56.100 0.073 0.000 0.960 211 R CB -0.962 29.371 30.300 0.054 0.000 0.856 211 R HN 0.318 nan 8.270 nan 0.000 0.436 212 A N -0.911 121.900 122.820 -0.015 0.000 1.933 212 A HA -0.126 4.194 4.320 -0.001 0.000 0.218 212 A C 2.167 179.677 177.584 -0.124 0.000 1.175 212 A CA 2.020 54.013 52.037 -0.073 0.000 0.628 212 A CB -0.992 17.955 19.000 -0.087 0.000 0.814 212 A HN 0.461 nan 8.150 nan 0.000 0.444 213 T N -0.795 113.687 114.554 -0.120 0.000 2.720 213 T HA -0.226 4.123 4.350 -0.001 0.000 0.268 213 T C 2.015 176.727 174.700 0.021 0.000 1.037 213 T CA 1.504 63.499 62.100 -0.175 0.000 1.144 213 T CB -0.930 67.706 68.868 -0.387 0.000 0.864 213 T HN 0.699 nan 8.240 nan 0.000 0.444 214 C N 2.600 121.964 119.300 0.108 0.000 2.436 214 C HA -0.117 4.342 4.460 -0.001 0.000 0.277 214 C C 2.590 177.633 174.990 0.088 0.000 1.241 214 C CA 0.957 60.082 59.018 0.178 0.000 1.721 214 C CB -1.467 26.369 27.740 0.160 0.000 2.043 214 C HN 0.474 nan 8.230 nan 0.000 0.472 215 N N 1.031 119.739 118.700 0.014 0.000 2.149 215 N HA -0.096 4.643 4.740 -0.001 0.000 0.188 215 N C 1.522 176.984 175.510 -0.080 0.000 1.019 215 N CA 1.292 54.327 53.050 -0.024 0.000 0.857 215 N CB -0.626 37.836 38.487 -0.041 0.000 0.997 215 N HN 0.377 nan 8.380 nan 0.000 0.426 216 L N -0.001 121.107 121.223 -0.192 0.000 2.017 216 L HA -0.035 4.304 4.340 -0.001 0.000 0.208 216 L C 1.915 178.603 176.870 -0.303 0.000 1.073 216 L CA 1.267 55.886 54.840 -0.367 0.000 0.745 216 L CB -1.187 40.481 42.059 -0.650 0.000 0.894 216 L HN 0.048 nan 8.230 nan 0.000 0.432 217 F N -0.552 119.336 119.950 -0.104 0.000 2.365 217 F HA -0.175 4.351 4.527 -0.001 0.000 0.300 217 F C 2.599 178.419 175.800 0.033 0.000 1.090 217 F CA 0.884 58.867 58.000 -0.028 0.000 1.408 217 F CB -0.462 38.538 39.000 0.000 0.000 1.060 217 F HN 0.176 nan 8.300 nan 0.000 0.534 218 Q N 1.017 120.905 119.800 0.146 0.000 2.170 218 Q HA -0.181 4.158 4.340 -0.001 0.000 0.203 218 Q C 1.916 178.013 176.000 0.162 0.000 0.976 218 Q CA 1.721 57.589 55.803 0.109 0.000 0.858 218 Q CB -0.189 28.573 28.738 0.039 0.000 0.907 218 Q HN 0.287 nan 8.270 nan 0.000 0.433 219 K N -0.979 119.481 120.400 0.099 0.000 2.057 219 K HA -0.106 4.213 4.320 -0.001 0.000 0.207 219 K C 2.227 178.957 176.600 0.216 0.000 1.049 219 K CA 1.395 57.749 56.287 0.111 0.000 0.931 219 K CB -0.226 32.285 32.500 0.017 0.000 0.714 219 K HN 0.288 nan 8.250 nan 0.000 0.440 220 C N -0.236 119.212 119.300 0.247 0.000 2.446 220 C HA -0.076 4.384 4.460 -0.001 0.000 0.277 220 C C 2.565 177.830 174.990 0.458 0.000 1.275 220 C CA 0.722 60.007 59.018 0.444 0.000 1.727 220 C CB -0.997 26.990 27.740 0.412 0.000 2.010 220 C HN 0.546 nan 8.230 nan 0.000 0.486 221 H N 1.561 120.788 119.070 0.261 0.000 2.290 221 H HA -0.145 4.411 4.556 -0.001 0.000 0.298 221 H C 1.695 177.103 175.328 0.134 0.000 1.087 221 H CA 2.265 58.413 56.048 0.166 0.000 1.291 221 H CB -0.322 29.488 29.762 0.079 0.000 1.369 221 H HN 0.331 nan 8.280 nan 0.000 0.492 222 D N -0.377 120.159 120.400 0.227 0.000 2.149 222 D HA -0.177 4.462 4.640 -0.001 0.000 0.198 222 D C 1.957 178.316 176.300 0.097 0.000 0.990 222 D CA 1.047 55.132 54.000 0.142 0.000 0.839 222 D CB -0.557 40.350 40.800 0.178 0.000 0.948 222 D HN 0.400 nan 8.370 nan 0.000 0.460 223 F N 0.802 120.766 119.950 0.023 0.000 2.146 223 F HA -0.042 4.485 4.527 -0.001 0.000 0.298 223 F C 2.139 177.861 175.800 -0.131 0.000 1.096 223 F CA 1.094 59.076 58.000 -0.030 0.000 1.275 223 F CB -0.188 38.825 39.000 0.022 0.000 1.008 223 F HN -0.151 nan 8.300 nan 0.000 0.480 224 M N -0.205 119.274 119.600 -0.202 0.000 2.619 224 M HA -0.054 4.426 4.480 -0.001 0.000 0.251 224 M C 2.027 178.146 176.300 -0.301 0.000 1.106 224 M CA 0.837 55.939 55.300 -0.330 0.000 1.086 224 M CB -0.270 32.249 32.600 -0.134 0.000 1.465 224 M HN 0.077 nan 8.290 nan 0.000 0.506 225 K N 1.706 121.934 120.400 -0.286 0.000 2.116 225 K HA -0.136 4.183 4.320 -0.001 0.000 0.203 225 K C 1.745 178.238 176.600 -0.179 0.000 1.052 225 K CA 1.276 57.419 56.287 -0.239 0.000 0.952 225 K CB 0.067 32.433 32.500 -0.224 0.000 0.729 225 K HN 0.484 nan 8.250 nan 0.000 0.446 226 E N 0.533 120.611 120.200 -0.204 0.000 2.396 226 E HA -0.169 4.181 4.350 -0.001 0.000 0.200 226 E C 0.614 177.101 176.600 -0.188 0.000 1.023 226 E CA 0.620 56.915 56.400 -0.175 0.000 0.857 226 E CB -0.226 29.358 29.700 -0.195 0.000 0.775 226 E HN 0.331 nan 8.360 nan 0.000 0.525 227 I N 2.509 122.938 120.570 -0.234 0.000 2.411 227 I HA 0.050 4.220 4.170 -0.001 0.000 0.284 227 I C -0.027 176.002 176.117 -0.146 0.000 1.012 227 I CA -0.772 60.411 61.300 -0.196 0.000 1.119 227 I CB 1.242 39.087 38.000 -0.258 0.000 1.261 227 I HN -0.003 nan 8.210 nan 0.000 0.448 228 D N 4.742 125.084 120.400 -0.097 0.000 2.349 228 D HA -0.027 4.612 4.640 -0.001 0.000 0.215 228 D C -0.421 175.848 176.300 -0.052 0.000 1.016 228 D CA 0.002 53.964 54.000 -0.063 0.000 0.870 228 D CB 0.185 40.962 40.800 -0.040 0.000 0.917 228 D HN 0.416 nan 8.370 nan 0.000 0.524 229 D N 2.382 122.743 120.400 -0.064 0.000 2.365 229 D HA 0.032 4.671 4.640 -0.001 0.000 0.237 229 D C 0.747 177.010 176.300 -0.062 0.000 1.190 229 D CA -0.195 53.773 54.000 -0.053 0.000 0.867 229 D CB 1.618 42.387 40.800 -0.051 0.000 1.050 229 D HN 0.028 nan 8.370 nan 0.000 0.491 230 D N 1.243 121.616 120.400 -0.045 0.000 2.190 230 D HA -0.116 4.523 4.640 -0.001 0.000 0.200 230 D C 1.748 178.004 176.300 -0.072 0.000 0.992 230 D CA 1.033 55.003 54.000 -0.049 0.000 0.854 230 D CB 0.546 41.335 40.800 -0.018 0.000 0.936 230 D HN 0.224 nan 8.370 nan 0.000 0.462 231 V N 0.498 120.376 119.914 -0.059 0.000 3.623 231 V HA 0.096 4.216 4.120 -0.001 0.000 0.271 231 V C 1.898 177.954 176.094 -0.064 0.000 1.248 231 V CA 0.845 63.107 62.300 -0.063 0.000 1.156 231 V CB 0.113 31.911 31.823 -0.041 0.000 0.870 231 V HN 0.132 nan 8.190 nan 0.000 0.453 232 A N -0.544 122.234 122.820 -0.070 0.000 2.229 232 A HA 0.395 4.714 4.320 -0.001 0.000 0.211 232 A C 0.957 178.493 177.584 -0.081 0.000 1.193 232 A CA -0.127 51.873 52.037 -0.063 0.000 0.879 232 A CB 0.056 19.020 19.000 -0.060 0.000 0.911 232 A HN 0.421 nan 8.150 nan 0.000 0.492 233 I N -0.166 120.332 120.570 -0.119 0.000 2.813 233 I HA -0.101 4.068 4.170 -0.001 0.000 0.287 233 I C 1.634 177.682 176.117 -0.115 0.000 1.196 233 I CA -0.034 61.177 61.300 -0.148 0.000 1.421 233 I CB 0.379 38.273 38.000 -0.176 0.000 1.365 233 I HN 0.499 nan 8.210 nan 0.000 0.591 234 Y N 5.581 125.780 120.300 -0.169 0.000 2.030 234 Y HA -0.183 4.366 4.550 -0.001 0.000 0.274 234 Y C 1.719 177.424 175.900 -0.326 0.000 1.153 234 Y CA 1.754 59.782 58.100 -0.120 0.000 1.115 234 Y CB -0.703 37.774 38.460 0.028 0.000 0.969 234 Y HN 0.618 nan 8.280 nan 0.000 0.488 235 G N -0.097 108.193 108.800 -0.851 0.000 3.107 235 G HA2 0.092 4.051 3.960 -0.001 0.000 0.155 235 G HA3 0.092 4.051 3.960 -0.001 0.000 0.155 235 G C -0.480 173.527 174.900 -1.488 0.000 1.875 235 G CA -0.230 43.878 45.100 -1.654 0.000 1.004 235 G HN 0.232 nan 8.290 nan 0.000 0.480 236 E N 0.965 119.992 120.200 -1.956 0.000 2.197 236 E HA 0.225 4.575 4.350 -0.001 0.000 0.281 236 E C -1.611 174.436 176.600 -0.921 0.000 0.995 236 E CA -1.758 53.804 56.400 -1.397 0.000 0.808 236 E CB 1.958 30.597 29.700 -1.768 0.000 1.093 236 E HN -0.008 nan 8.360 nan 0.000 0.394 237 P HA -0.153 nan 4.420 nan 0.000 0.216 237 P C 0.905 178.072 177.300 -0.222 0.000 1.150 237 P CA 1.396 64.326 63.100 -0.283 0.000 0.843 237 P CB 0.323 31.916 31.700 -0.179 0.000 0.787 238 K N -1.740 118.448 120.400 -0.354 0.000 2.211 238 K HA -0.163 4.157 4.320 -0.001 0.000 0.204 238 K C 1.832 178.346 176.600 -0.144 0.000 1.047 238 K CA 1.114 57.186 56.287 -0.357 0.000 0.935 238 K CB -0.416 31.587 32.500 -0.829 0.000 0.728 238 K HN 0.218 nan 8.250 nan 0.000 0.452 239 W N 1.691 122.762 121.300 -0.382 0.000 2.363 239 W HA -0.085 4.575 4.660 -0.001 0.000 0.296 239 W C 1.963 178.464 176.519 -0.030 0.000 1.212 239 W CA 0.395 57.465 57.345 -0.459 0.000 1.260 239 W CB -0.787 28.251 29.460 -0.702 0.000 1.131 239 W HN 0.112 nan 8.180 nan 0.000 0.530 240 K N 0.347 120.883 120.400 0.228 0.000 2.032 240 K HA -0.222 4.098 4.320 -0.001 0.000 0.209 240 K C 2.132 178.870 176.600 0.231 0.000 1.048 240 K CA 2.773 59.186 56.287 0.209 0.000 0.927 240 K CB -0.386 32.181 32.500 0.111 0.000 0.712 240 K HN 0.180 nan 8.250 nan 0.000 0.441 241 T N -2.273 112.447 114.554 0.276 0.000 2.821 241 T HA -0.079 4.270 4.350 -0.001 0.000 0.267 241 T C 1.923 176.806 174.700 0.305 0.000 1.046 241 T CA 1.762 64.077 62.100 0.357 0.000 1.139 241 T CB -0.564 68.577 68.868 0.455 0.000 0.871 241 T HN 0.125 nan 8.240 nan 0.000 0.454 242 T N 1.533 116.271 114.554 0.307 0.000 2.904 242 T HA 0.041 4.391 4.350 -0.001 0.000 0.267 242 T C 2.090 176.864 174.700 0.123 0.000 1.059 242 T CA 0.906 63.133 62.100 0.211 0.000 1.137 242 T CB -0.451 68.563 68.868 0.244 0.000 0.879 242 T HN 0.236 nan 8.240 nan 0.000 0.467 243 V N 1.594 121.656 119.914 0.246 0.000 2.358 243 V HA -0.168 3.951 4.120 -0.001 0.000 0.246 243 V C 2.771 178.897 176.094 0.054 0.000 1.047 243 V CA 1.914 64.325 62.300 0.185 0.000 1.035 243 V CB -0.984 31.093 31.823 0.423 0.000 0.658 243 V HN 0.506 nan 8.190 nan 0.000 0.452 244 T N -1.443 113.138 114.554 0.045 0.000 2.746 244 T HA -0.245 4.104 4.350 -0.001 0.000 0.267 244 T C 1.955 176.551 174.700 -0.173 0.000 1.039 244 T CA 1.738 63.734 62.100 -0.173 0.000 1.142 244 T CB -0.556 67.989 68.868 -0.539 0.000 0.866 244 T HN 0.613 nan 8.240 nan 0.000 0.444 245 C N 1.722 121.012 119.300 -0.017 0.000 2.436 245 C HA -0.048 4.412 4.460 -0.001 0.000 0.277 245 C C 2.641 177.684 174.990 0.089 0.000 1.241 245 C CA 0.873 59.972 59.018 0.136 0.000 1.721 245 C CB -0.926 26.909 27.740 0.159 0.000 2.043 245 C HN 0.522 nan 8.230 nan 0.000 0.472 246 K N 0.497 120.851 120.400 -0.076 0.000 2.063 246 K HA -0.187 4.132 4.320 -0.001 0.000 0.208 246 K C 1.834 178.464 176.600 0.050 0.000 1.048 246 K CA 1.911 58.119 56.287 -0.132 0.000 0.928 246 K CB -0.473 31.612 32.500 -0.693 0.000 0.713 246 K HN 0.694 nan 8.250 nan 0.000 0.442 247 L N -0.540 120.661 121.223 -0.036 0.000 2.046 247 L HA -0.155 4.185 4.340 -0.001 0.000 0.208 247 L C 2.117 178.966 176.870 -0.035 0.000 1.077 247 L CA 1.861 56.697 54.840 -0.006 0.000 0.747 247 L CB -1.062 40.895 42.059 -0.172 0.000 0.896 247 L HN 0.137 nan 8.230 nan 0.000 0.432 248 H N -1.053 118.044 119.070 0.045 0.000 2.363 248 H HA -0.080 4.475 4.556 -0.001 0.000 0.301 248 H C 2.093 177.470 175.328 0.081 0.000 1.074 248 H CA 1.918 57.996 56.048 0.050 0.000 1.354 248 H CB -0.440 29.356 29.762 0.057 0.000 1.397 248 H HN 0.476 nan 8.280 nan 0.000 0.516 249 F N 1.121 121.112 119.950 0.069 0.000 2.134 249 F HA -0.257 4.269 4.527 -0.001 0.000 0.299 249 F C 1.962 177.640 175.800 -0.202 0.000 1.097 249 F CA 1.238 59.183 58.000 -0.091 0.000 1.264 249 F CB -0.493 38.347 39.000 -0.267 0.000 1.001 249 F HN -0.017 nan 8.300 nan 0.000 0.479 250 Y N 0.211 120.515 120.300 0.007 0.000 2.373 250 Y HA -0.076 4.473 4.550 -0.001 0.000 0.293 250 Y C 2.389 178.276 175.900 -0.022 0.000 1.129 250 Y CA 1.451 59.510 58.100 -0.067 0.000 1.226 250 Y CB -0.731 37.775 38.460 0.077 0.000 1.000 250 Y HN 0.059 nan 8.280 nan 0.000 0.549 251 K N -0.268 120.215 120.400 0.139 0.000 2.097 251 K HA -0.148 4.171 4.320 -0.001 0.000 0.205 251 K C 2.530 179.199 176.600 0.115 0.000 1.050 251 K CA 1.400 57.780 56.287 0.155 0.000 0.938 251 K CB -0.334 32.255 32.500 0.148 0.000 0.718 251 K HN 0.092 nan 8.250 nan 0.000 0.442 252 S N 0.026 115.727 115.700 0.003 0.000 2.356 252 S HA -0.127 4.343 4.470 -0.001 0.000 0.223 252 S C 1.859 176.520 174.600 0.100 0.000 1.032 252 S CA 1.189 59.391 58.200 0.003 0.000 1.005 252 S CB -0.378 62.823 63.200 0.001 0.000 0.867 252 S HN 0.369 nan 8.310 nan 0.000 0.449 253 L N 1.529 122.701 121.223 -0.085 0.000 2.079 253 L HA -0.004 4.335 4.340 -0.001 0.000 0.210 253 L C 2.641 179.716 176.870 0.343 0.000 1.081 253 L CA 2.122 56.994 54.840 0.053 0.000 0.752 253 L CB -1.052 40.882 42.059 -0.210 0.000 0.896 253 L HN 0.420 nan 8.230 nan 0.000 0.433 254 S N -1.190 114.665 115.700 0.259 0.000 2.355 254 S HA -0.152 4.318 4.470 -0.001 0.000 0.222 254 S C 2.156 176.941 174.600 0.309 0.000 1.031 254 S CA 1.147 59.511 58.200 0.274 0.000 0.993 254 S CB -0.344 62.985 63.200 0.215 0.000 0.859 254 S HN 0.583 nan 8.310 nan 0.000 0.453 255 A N 0.330 123.368 122.820 0.364 0.000 1.902 255 A HA -0.047 4.272 4.320 -0.001 0.000 0.217 255 A C 2.025 179.838 177.584 0.382 0.000 1.181 255 A CA 1.746 54.069 52.037 0.477 0.000 0.623 255 A CB -1.220 18.184 19.000 0.673 0.000 0.818 255 A HN 0.764 nan 8.150 nan 0.000 0.443 256 Y N -0.626 119.781 120.300 0.178 0.000 2.097 256 Y HA -0.289 4.260 4.550 -0.001 0.000 0.282 256 Y C 2.134 177.972 175.900 -0.103 0.000 1.152 256 Y CA 1.912 60.021 58.100 0.015 0.000 1.136 256 Y CB -0.901 37.557 38.460 -0.003 0.000 0.975 256 Y HN 0.364 nan 8.280 nan 0.000 0.498 257 Y N -0.504 119.698 120.300 -0.164 0.000 2.274 257 Y HA -0.237 4.312 4.550 -0.001 0.000 0.290 257 Y C 2.965 178.762 175.900 -0.171 0.000 1.145 257 Y CA 2.000 59.904 58.100 -0.326 0.000 1.203 257 Y CB -0.857 37.553 38.460 -0.084 0.000 0.984 257 Y HN 0.392 nan 8.280 nan 0.000 0.533 258 H N -0.609 118.453 119.070 -0.015 0.000 2.423 258 H HA -0.089 4.466 4.556 -0.001 0.000 0.297 258 H C 2.222 177.468 175.328 -0.137 0.000 1.075 258 H CA 1.167 57.152 56.048 -0.104 0.000 1.342 258 H CB -0.164 29.417 29.762 -0.301 0.000 1.395 258 H HN 0.456 nan 8.280 nan 0.000 0.530 259 G N 1.002 109.718 108.800 -0.140 0.000 2.394 259 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.215 259 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.215 259 G C 1.950 176.704 174.900 -0.243 0.000 1.165 259 G CA 0.381 45.402 45.100 -0.131 0.000 0.784 259 G HN 0.341 nan 8.290 nan 0.000 0.535 260 L N 0.016 120.995 121.223 -0.407 0.000 2.191 260 L HA -0.114 4.225 4.340 -0.001 0.000 0.212 260 L C 2.622 179.380 176.870 -0.187 0.000 1.103 260 L CA 1.272 55.807 54.840 -0.508 0.000 0.769 260 L CB -0.498 40.846 42.059 -1.192 0.000 0.908 260 L HN 0.415 nan 8.230 nan 0.000 0.438 261 H N 0.722 119.688 119.070 -0.174 0.000 2.372 261 H HA -0.085 4.470 4.556 -0.001 0.000 0.301 261 H C 2.275 177.513 175.328 -0.149 0.000 1.065 261 H CA 1.145 57.167 56.048 -0.044 0.000 1.364 261 H CB 0.162 29.862 29.762 -0.102 0.000 1.406 261 H HN 0.278 nan 8.280 nan 0.000 0.521 262 L N 0.846 121.788 121.223 -0.469 0.000 2.079 262 L HA -0.172 4.168 4.340 -0.001 0.000 0.210 262 L C 2.762 179.460 176.870 -0.288 0.000 1.081 262 L CA 1.749 56.330 54.840 -0.433 0.000 0.752 262 L CB -0.479 41.413 42.059 -0.279 0.000 0.896 262 L HN 0.431 nan 8.230 nan 0.000 0.433 263 E N 0.506 120.575 120.200 -0.218 0.000 2.150 263 E HA -0.265 4.084 4.350 -0.001 0.000 0.193 263 E C 2.019 178.531 176.600 -0.148 0.000 0.985 263 E CA 1.021 57.319 56.400 -0.169 0.000 0.814 263 E CB 0.089 29.702 29.700 -0.145 0.000 0.752 263 E HN 0.475 nan 8.360 nan 0.000 0.466 264 E N -0.040 120.077 120.200 -0.138 0.000 2.204 264 E HA -0.132 4.218 4.350 -0.001 0.000 0.194 264 E C 0.983 177.499 176.600 -0.140 0.000 0.989 264 E CA 0.675 57.024 56.400 -0.085 0.000 0.824 264 E CB 0.278 29.978 29.700 0.001 0.000 0.756 264 E HN 0.203 nan 8.360 nan 0.000 0.477 265 E N 0.706 120.760 120.200 -0.243 0.000 2.419 265 E HA 0.026 4.375 4.350 -0.001 0.000 0.190 265 E C -0.233 176.286 176.600 -0.134 0.000 1.040 265 E CA -0.118 56.159 56.400 -0.205 0.000 0.900 265 E CB 0.209 29.722 29.700 -0.311 0.000 1.054 265 E HN 0.228 nan 8.360 nan 0.000 0.462 266 N N 1.423 120.047 118.700 -0.127 0.000 2.708 266 N HA -0.218 4.521 4.740 -0.001 0.000 0.249 266 N C -0.234 175.219 175.510 -0.095 0.000 1.097 266 N CA 0.590 53.577 53.050 -0.107 0.000 0.710 266 N CB -0.937 37.525 38.487 -0.043 0.000 1.032 266 N HN 0.280 nan 8.380 nan 0.000 0.551 267 R N 0.394 120.824 120.500 -0.116 0.000 3.335 267 R HA 0.251 4.591 4.340 -0.001 0.000 0.337 267 R C 0.185 176.441 176.300 -0.073 0.000 1.283 267 R CA -0.352 55.703 56.100 -0.075 0.000 1.246 267 R CB 0.620 30.878 30.300 -0.069 0.000 1.464 267 R HN -0.061 nan 8.270 nan 0.000 0.607 268 V N -0.285 119.564 119.914 -0.109 0.000 3.287 268 V HA 0.095 4.215 4.120 -0.001 0.000 0.306 268 V C 1.698 177.763 176.094 -0.048 0.000 1.103 268 V CA 1.258 63.489 62.300 -0.114 0.000 1.159 268 V CB 1.061 32.755 31.823 -0.215 0.000 1.036 268 V HN 0.877 nan 8.190 nan 0.000 0.487 269 G N 1.334 110.113 108.800 -0.035 0.000 2.640 269 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.226 269 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.226 269 G C 1.100 176.016 174.900 0.026 0.000 1.222 269 G CA 0.831 45.926 45.100 -0.007 0.000 0.729 269 G HN 0.756 nan 8.290 nan 0.000 0.516 270 E N 0.947 121.177 120.200 0.049 0.000 2.112 270 E HA 0.341 4.690 4.350 -0.001 0.000 0.190 270 E C 2.833 179.558 176.600 0.209 0.000 0.979 270 E CA 1.391 57.863 56.400 0.119 0.000 0.814 270 E CB -0.250 29.523 29.700 0.121 0.000 0.762 270 E HN 0.788 nan 8.360 nan 0.000 0.460 271 A N 1.021 123.909 122.820 0.114 0.000 1.930 271 A HA -0.106 4.213 4.320 -0.001 0.000 0.217 271 A C 2.105 179.767 177.584 0.130 0.000 1.175 271 A CA 0.920 53.025 52.037 0.113 0.000 0.627 271 A CB -0.531 18.453 19.000 -0.026 0.000 0.815 271 A HN 0.305 nan 8.150 nan 0.000 0.443 272 I N -0.130 120.475 120.570 0.059 0.000 2.286 272 I HA -0.288 3.882 4.170 -0.001 0.000 0.248 272 I C 2.899 179.052 176.117 0.059 0.000 1.115 272 I CA 0.989 62.311 61.300 0.037 0.000 1.392 272 I CB -0.280 37.717 38.000 -0.005 0.000 1.065 272 I HN 0.366 nan 8.210 nan 0.000 0.418 273 A N 0.444 123.297 122.820 0.056 0.000 1.930 273 A HA -0.179 4.140 4.320 -0.001 0.000 0.217 273 A C 2.038 179.604 177.584 -0.030 0.000 1.175 273 A CA 1.458 53.484 52.037 -0.018 0.000 0.627 273 A CB -0.789 18.157 19.000 -0.089 0.000 0.815 273 A HN 0.343 nan 8.150 nan 0.000 0.443 274 F N -0.490 119.529 119.950 0.116 0.000 2.367 274 F HA 0.025 4.551 4.527 -0.001 0.000 0.298 274 F C 1.997 177.917 175.800 0.199 0.000 1.094 274 F CA 0.593 58.710 58.000 0.195 0.000 1.409 274 F CB 0.040 39.179 39.000 0.231 0.000 1.064 274 F HN 0.078 nan 8.300 nan 0.000 0.528 275 L N -0.281 121.105 121.223 0.272 0.000 2.156 275 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 275 L C 2.159 179.090 176.870 0.102 0.000 1.095 275 L CA 1.557 56.497 54.840 0.167 0.000 0.770 275 L CB -1.051 41.063 42.059 0.091 0.000 0.914 275 L HN 0.188 nan 8.230 nan 0.000 0.439 276 D N -0.111 120.347 120.400 0.097 0.000 2.084 276 D HA -0.261 4.378 4.640 -0.001 0.000 0.194 276 D C 2.135 178.489 176.300 0.090 0.000 0.990 276 D CA 1.071 55.106 54.000 0.058 0.000 0.826 276 D CB 0.068 40.893 40.800 0.042 0.000 0.971 276 D HN 0.214 nan 8.370 nan 0.000 0.453 277 F N 1.302 121.244 119.950 -0.014 0.000 2.134 277 F HA -0.170 4.356 4.527 -0.001 0.000 0.299 277 F C 2.654 178.488 175.800 0.057 0.000 1.097 277 F CA 1.741 59.740 58.000 -0.001 0.000 1.264 277 F CB -0.723 38.252 39.000 -0.041 0.000 1.001 277 F HN -0.112 nan 8.300 nan 0.000 0.479 278 S N 0.054 115.785 115.700 0.052 0.000 2.359 278 S HA -0.286 4.183 4.470 -0.001 0.000 0.224 278 S C 2.134 176.660 174.600 -0.124 0.000 1.035 278 S CA 1.697 59.879 58.200 -0.030 0.000 1.018 278 S CB -0.542 62.734 63.200 0.127 0.000 0.876 278 S HN 0.503 nan 8.310 nan 0.000 0.448 279 M N 1.618 121.155 119.600 -0.106 0.000 2.108 279 M HA -0.097 4.382 4.480 -0.001 0.000 0.261 279 M C 2.002 178.231 176.300 -0.117 0.000 1.066 279 M CA 1.729 56.955 55.300 -0.122 0.000 1.107 279 M CB -0.718 31.822 32.600 -0.100 0.000 1.356 279 M HN 0.386 nan 8.290 nan 0.000 0.406 280 Q N -0.624 119.090 119.800 -0.143 0.000 2.030 280 Q HA -0.240 4.099 4.340 -0.001 0.000 0.204 280 Q C 2.204 178.091 176.000 -0.188 0.000 0.986 280 Q CA 1.816 57.529 55.803 -0.150 0.000 0.843 280 Q CB -0.389 28.259 28.738 -0.149 0.000 0.904 280 Q HN 0.543 nan 8.270 nan 0.000 0.420 281 Q N 0.348 119.968 119.800 -0.300 0.000 2.096 281 Q HA -0.165 4.174 4.340 -0.001 0.000 0.204 281 Q C 2.205 178.177 176.000 -0.046 0.000 0.982 281 Q CA 0.999 56.677 55.803 -0.208 0.000 0.850 281 Q CB -0.450 28.112 28.738 -0.293 0.000 0.901 281 Q HN 0.295 nan 8.270 nan 0.000 0.422 282 L N 0.514 121.736 121.223 -0.002 0.000 2.046 282 L HA -0.127 4.212 4.340 -0.001 0.000 0.208 282 L C 2.104 179.032 176.870 0.095 0.000 1.077 282 L CA 1.446 56.373 54.840 0.145 0.000 0.747 282 L CB -0.510 41.642 42.059 0.155 0.000 0.896 282 L HN 0.129 nan 8.230 nan 0.000 0.432 283 I N -1.171 119.396 120.570 -0.005 0.000 2.286 283 I HA -0.278 3.891 4.170 -0.001 0.000 0.248 283 I C 2.341 178.418 176.117 -0.066 0.000 1.115 283 I CA 1.282 62.560 61.300 -0.036 0.000 1.392 283 I CB -0.412 37.552 38.000 -0.059 0.000 1.065 283 I HN 0.198 nan 8.210 nan 0.000 0.418 284 S N 0.407 116.032 115.700 -0.125 0.000 2.419 284 S HA -0.170 4.300 4.470 -0.001 0.000 0.235 284 S C 2.132 176.646 174.600 -0.142 0.000 1.019 284 S CA 1.689 59.737 58.200 -0.253 0.000 0.982 284 S CB -0.284 62.564 63.200 -0.586 0.000 0.789 284 S HN 0.648 nan 8.310 nan 0.000 0.490 285 S N 1.435 117.152 115.700 0.028 0.000 2.470 285 S HA 0.136 4.606 4.470 -0.001 0.000 0.225 285 S C 1.748 176.426 174.600 0.130 0.000 1.006 285 S CA 0.186 58.537 58.200 0.251 0.000 0.934 285 S CB -0.561 62.853 63.200 0.357 0.000 0.778 285 S HN 0.425 nan 8.310 nan 0.000 0.517 286 L N 1.452 122.650 121.223 -0.041 0.000 2.013 286 L HA -0.051 4.288 4.340 -0.001 0.000 0.212 286 L C -0.682 176.023 176.870 -0.275 0.000 1.073 286 L CA 1.485 56.189 54.840 -0.227 0.000 0.753 286 L CB -1.945 40.011 42.059 -0.171 0.000 0.890 286 L HN 0.291 nan 8.230 nan 0.000 0.432 287 P HA -0.133 nan 4.420 nan 0.000 0.228 287 P C 0.736 177.641 177.300 -0.657 0.000 1.151 287 P CA 1.323 64.102 63.100 -0.536 0.000 0.770 287 P CB -0.006 31.264 31.700 -0.716 0.000 0.786 288 F N -0.888 119.003 119.950 -0.098 0.000 2.654 288 F HA 0.227 4.753 4.527 -0.001 0.000 0.303 288 F C 1.733 177.470 175.800 -0.105 0.000 1.099 288 F CA -0.368 57.605 58.000 -0.044 0.000 1.270 288 F CB -0.236 38.798 39.000 0.057 0.000 1.024 288 F HN -0.116 nan 8.300 nan 0.000 0.548 289 K N -0.553 119.756 120.400 -0.152 0.000 2.486 289 K HA -0.019 4.300 4.320 -0.001 0.000 0.194 289 K C 1.295 177.763 176.600 -0.221 0.000 1.033 289 K CA 1.105 57.197 56.287 -0.325 0.000 1.004 289 K CB -0.811 31.105 32.500 -0.973 0.000 0.798 289 K HN 0.056 nan 8.250 nan 0.000 0.495 290 T N 1.512 115.916 114.554 -0.250 0.000 2.616 290 T HA -0.229 4.121 4.350 -0.001 0.000 0.261 290 T C 0.919 175.345 174.700 -0.456 0.000 1.105 290 T CA 2.393 64.235 62.100 -0.430 0.000 1.159 290 T CB -0.513 67.969 68.868 -0.643 0.000 0.856 290 T HN 0.630 nan 8.240 nan 0.000 0.449 291 W N 0.625 121.906 121.300 -0.032 0.000 3.139 291 W HA 0.478 5.137 4.660 -0.001 0.000 0.260 291 W C 1.573 178.042 176.519 -0.084 0.000 1.312 291 W CA -0.337 56.991 57.345 -0.029 0.000 1.606 291 W CB -0.299 29.115 29.460 -0.076 0.000 1.118 291 W HN 0.194 nan 8.180 nan 0.000 0.675 292 L N 0.355 121.629 121.223 0.085 0.000 2.693 292 L HA 0.026 4.365 4.340 -0.001 0.000 0.235 292 L C 2.259 179.382 176.870 0.421 0.000 1.127 292 L CA -0.018 54.924 54.840 0.169 0.000 0.914 292 L CB -0.456 41.645 42.059 0.070 0.000 1.193 292 L HN -0.073 nan 8.230 nan 0.000 0.502 293 V N -2.405 117.697 119.914 0.314 0.000 2.527 293 V HA -0.273 3.846 4.120 -0.001 0.000 0.255 293 V C 1.652 177.898 176.094 0.254 0.000 1.081 293 V CA 1.870 64.342 62.300 0.287 0.000 1.092 293 V CB -0.591 31.300 31.823 0.113 0.000 0.673 293 V HN 0.527 nan 8.190 nan 0.000 0.470 294 E N -0.922 119.461 120.200 0.304 0.000 2.479 294 E HA 0.187 4.536 4.350 -0.001 0.000 0.193 294 E C 1.430 177.981 176.600 -0.081 0.000 1.049 294 E CA 0.459 56.917 56.400 0.097 0.000 0.870 294 E CB 0.114 29.825 29.700 0.020 0.000 0.944 294 E HN 0.749 nan 8.360 nan 0.000 0.492 295 F N -0.140 119.856 119.950 0.078 0.000 2.680 295 F HA 0.298 4.825 4.527 -0.001 0.000 0.290 295 F C 0.885 176.629 175.800 -0.094 0.000 1.114 295 F CA 0.065 58.089 58.000 0.040 0.000 1.333 295 F CB 0.824 39.892 39.000 0.112 0.000 1.091 295 F HN -0.183 nan 8.300 nan 0.000 0.606 296 I N 0.549 121.097 120.570 -0.036 0.000 2.466 296 I HA 0.163 4.332 4.170 -0.001 0.000 0.289 296 I C -0.599 175.285 176.117 -0.388 0.000 1.026 296 I CA -0.734 60.301 61.300 -0.442 0.000 1.078 296 I CB 1.597 38.886 38.000 -1.186 0.000 1.249 296 I HN -0.193 nan 8.210 nan 0.000 0.429 297 D N 6.444 126.698 120.400 -0.244 0.000 2.600 297 D HA 0.075 4.714 4.640 -0.001 0.000 0.226 297 D C 1.017 177.294 176.300 -0.039 0.000 1.119 297 D CA 0.117 54.075 54.000 -0.070 0.000 1.051 297 D CB 0.154 40.948 40.800 -0.010 0.000 1.106 297 D HN 0.319 nan 8.370 nan 0.000 0.491 298 F N 0.844 120.808 119.950 0.024 0.000 2.091 298 F HA -0.213 4.313 4.527 -0.001 0.000 0.299 298 F C 2.176 178.037 175.800 0.102 0.000 1.103 298 F CA 1.100 59.147 58.000 0.079 0.000 1.228 298 F CB -0.028 38.983 39.000 0.019 0.000 0.984 298 F HN 0.243 nan 8.300 nan 0.000 0.477 299 D N -0.397 120.144 120.400 0.236 0.000 2.144 299 D HA -0.095 4.544 4.640 -0.001 0.000 0.200 299 D C 2.511 178.866 176.300 0.093 0.000 0.978 299 D CA 1.417 55.495 54.000 0.130 0.000 0.833 299 D CB -0.890 39.960 40.800 0.084 0.000 0.961 299 D HN 0.363 nan 8.370 nan 0.000 0.470 300 G N 0.116 108.976 108.800 0.100 0.000 2.408 300 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.217 300 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.217 300 G C 1.384 176.347 174.900 0.105 0.000 1.150 300 G CA 0.064 45.212 45.100 0.079 0.000 0.776 300 G HN 0.195 nan 8.290 nan 0.000 0.542 301 F N 1.426 121.358 119.950 -0.030 0.000 2.206 301 F HA 0.163 4.690 4.527 -0.001 0.000 0.298 301 F C 2.424 178.166 175.800 -0.096 0.000 1.090 301 F CA 1.320 59.272 58.000 -0.081 0.000 1.323 301 F CB -0.128 38.851 39.000 -0.035 0.000 1.028 301 F HN 0.134 nan 8.300 nan 0.000 0.492 302 K N 0.421 120.759 120.400 -0.103 0.000 2.097 302 K HA -0.197 4.122 4.320 -0.001 0.000 0.206 302 K C 1.953 178.428 176.600 -0.209 0.000 1.049 302 K CA 1.909 58.077 56.287 -0.197 0.000 0.933 302 K CB -0.205 32.268 32.500 -0.045 0.000 0.717 302 K HN 0.361 nan 8.250 nan 0.000 0.442 303 E N -0.424 119.703 120.200 -0.122 0.000 2.072 303 E HA -0.124 4.225 4.350 -0.001 0.000 0.191 303 E C 1.929 178.447 176.600 -0.137 0.000 0.985 303 E CA 1.564 57.905 56.400 -0.098 0.000 0.801 303 E CB 0.000 29.675 29.700 -0.042 0.000 0.750 303 E HN 0.343 nan 8.360 nan 0.000 0.452 304 T N 1.745 116.194 114.554 -0.176 0.000 2.720 304 T HA -0.138 4.212 4.350 -0.001 0.000 0.268 304 T C 1.954 176.480 174.700 -0.289 0.000 1.037 304 T CA 0.837 62.821 62.100 -0.193 0.000 1.144 304 T CB -0.151 68.612 68.868 -0.175 0.000 0.864 304 T HN 0.083 nan 8.240 nan 0.000 0.444 305 L N 0.506 121.436 121.223 -0.488 0.000 2.005 305 L HA -0.080 4.259 4.340 -0.001 0.000 0.207 305 L C 2.790 179.532 176.870 -0.213 0.000 1.072 305 L CA 1.496 56.080 54.840 -0.428 0.000 0.744 305 L CB -0.559 41.155 42.059 -0.576 0.000 0.895 305 L HN 0.313 nan 8.230 nan 0.000 0.433 306 E N 0.139 120.226 120.200 -0.188 0.000 2.085 306 E HA -0.291 4.059 4.350 -0.001 0.000 0.194 306 E C 2.152 178.704 176.600 -0.080 0.000 0.994 306 E CA 1.343 57.676 56.400 -0.113 0.000 0.801 306 E CB -0.031 29.612 29.700 -0.095 0.000 0.743 306 E HN 0.299 nan 8.360 nan 0.000 0.453 307 K N 1.102 121.454 120.400 -0.080 0.000 2.009 307 K HA -0.246 4.073 4.320 -0.001 0.000 0.210 307 K C 2.152 178.728 176.600 -0.040 0.000 1.049 307 K CA 1.576 57.833 56.287 -0.050 0.000 0.929 307 K CB 0.031 32.505 32.500 -0.043 0.000 0.714 307 K HN -0.183 nan 8.250 nan 0.000 0.440 308 K N 0.886 121.260 120.400 -0.044 0.000 2.057 308 K HA -0.127 4.192 4.320 -0.001 0.000 0.206 308 K C 2.051 178.630 176.600 -0.035 0.000 1.050 308 K CA 1.487 57.759 56.287 -0.025 0.000 0.935 308 K CB -0.089 32.419 32.500 0.015 0.000 0.715 308 K HN 0.182 nan 8.250 nan 0.000 0.439 309 Q N 0.178 119.952 119.800 -0.043 0.000 2.135 309 Q HA -0.183 4.156 4.340 -0.001 0.000 0.204 309 Q C 1.614 177.590 176.000 -0.041 0.000 0.981 309 Q CA 1.832 57.611 55.803 -0.040 0.000 0.856 309 Q CB 0.060 28.769 28.738 -0.048 0.000 0.902 309 Q HN 0.248 nan 8.270 nan 0.000 0.425 310 K N 0.242 120.619 120.400 -0.038 0.000 1.973 310 K HA -0.185 4.135 4.320 -0.001 0.000 0.212 310 K C 1.973 178.551 176.600 -0.035 0.000 1.047 310 K CA 1.705 57.975 56.287 -0.029 0.000 0.937 310 K CB -0.176 32.312 32.500 -0.019 0.000 0.721 310 K HN 0.239 nan 8.250 nan 0.000 0.440 311 E N 0.968 121.147 120.200 -0.034 0.000 2.086 311 E HA -0.235 4.114 4.350 -0.001 0.000 0.205 311 E C 2.062 178.616 176.600 -0.077 0.000 1.027 311 E CA 1.263 57.638 56.400 -0.042 0.000 0.830 311 E CB -0.179 29.499 29.700 -0.036 0.000 0.751 311 E HN 0.153 nan 8.360 nan 0.000 0.456 312 L N 0.555 121.727 121.223 -0.084 0.000 2.042 312 L HA -0.194 4.146 4.340 -0.001 0.000 0.210 312 L C 2.469 179.264 176.870 -0.125 0.000 1.076 312 L CA 1.551 56.322 54.840 -0.115 0.000 0.749 312 L CB -0.898 41.107 42.059 -0.091 0.000 0.893 312 L HN 0.252 nan 8.230 nan 0.000 0.432 313 I N -0.258 120.253 120.570 -0.097 0.000 2.202 313 I HA -0.315 3.854 4.170 -0.001 0.000 0.242 313 I C 2.709 178.730 176.117 -0.161 0.000 1.091 313 I CA 1.135 62.373 61.300 -0.103 0.000 1.368 313 I CB -0.299 37.665 38.000 -0.060 0.000 1.058 313 I HN 0.284 nan 8.210 nan 0.000 0.410 314 K N 1.223 121.540 120.400 -0.137 0.000 1.978 314 K HA -0.197 4.122 4.320 -0.001 0.000 0.214 314 K C 0.508 176.795 176.600 -0.522 0.000 1.049 314 K CA 1.774 57.943 56.287 -0.197 0.000 0.939 314 K CB -0.123 32.366 32.500 -0.019 0.000 0.721 314 K HN 0.205 nan 8.250 nan 0.000 0.441 315 D N 1.107 121.332 120.400 -0.291 0.000 2.848 315 D HA -0.036 4.604 4.640 -0.001 0.000 0.232 315 D C 0.284 176.502 176.300 -0.137 0.000 1.107 315 D CA 0.357 54.229 54.000 -0.215 0.000 1.020 315 D CB 0.073 40.838 40.800 -0.057 0.000 1.148 315 D HN 0.350 nan 8.370 nan 0.000 0.453 316 N N -0.024 118.482 118.700 -0.323 0.000 2.247 316 N HA -0.110 4.629 4.740 -0.001 0.000 0.317 316 N C 0.474 175.767 175.510 -0.361 0.000 0.873 316 N CA -0.131 52.813 53.050 -0.177 0.000 0.629 316 N CB 0.419 38.820 38.487 -0.143 0.000 2.199 316 N HN -0.108 nan 8.380 nan 0.000 0.945 317 D N 0.280 120.401 120.400 -0.464 0.000 2.264 317 D HA -0.003 4.636 4.640 -0.001 0.000 0.208 317 D C 0.563 176.608 176.300 -0.425 0.000 0.966 317 D CA 1.004 54.776 54.000 -0.380 0.000 0.864 317 D CB 0.111 40.829 40.800 -0.136 0.000 0.933 317 D HN 0.521 nan 8.370 nan 0.000 0.499 318 F N -2.466 117.348 119.950 -0.225 0.000 2.790 318 F HA 0.434 4.960 4.527 -0.002 0.000 0.347 318 F C 0.653 176.531 175.800 0.130 0.000 1.252 318 F CA -0.505 57.490 58.000 -0.009 0.000 1.109 318 F CB -0.322 38.702 39.000 0.040 0.000 1.205 318 F HN -0.213 nan 8.300 nan 0.000 0.510 319 I N -1.568 119.002 120.570 0.002 0.000 4.787 319 I HA 0.144 4.313 4.170 -0.001 0.000 0.309 319 I C -0.659 175.375 176.117 -0.140 0.000 1.169 319 I CA 0.136 61.435 61.300 -0.002 0.000 1.360 319 I CB 0.891 38.876 38.000 -0.024 0.000 1.591 319 I HN -0.100 nan 8.210 nan 0.000 0.480 320 Y N 1.701 121.996 120.300 -0.009 0.000 2.495 320 Y HA 0.367 4.917 4.550 0.000 0.000 0.362 320 Y C -0.379 175.539 175.900 0.030 0.000 0.956 320 Y CA -1.025 57.089 58.100 0.024 0.000 1.127 320 Y CB -0.507 37.930 38.460 -0.039 0.000 1.173 320 Y HN 0.046 nan 8.280 nan 0.000 0.639 321 H N 0.987 120.090 119.070 0.055 0.000 3.342 321 H HA 0.074 4.630 4.556 0.001 0.000 0.233 321 H C -0.187 175.169 175.328 0.046 0.000 0.967 321 H CA 0.535 56.608 56.048 0.040 0.000 1.404 321 H CB -0.171 29.607 29.762 0.027 0.000 1.560 321 H HN 0.515 nan 8.280 nan 0.000 0.510 322 E N 1.092 121.353 120.200 0.102 0.000 2.293 322 E HA 0.300 4.649 4.350 -0.001 0.000 0.270 322 E C -0.339 176.286 176.600 0.041 0.000 0.879 322 E CA -0.998 55.447 56.400 0.075 0.000 0.756 322 E CB 1.812 31.552 29.700 0.067 0.000 1.208 322 E HN 0.576 nan 8.360 nan 0.000 0.428 323 S N 0.359 116.083 115.700 0.040 0.000 2.600 323 S HA 0.330 4.799 4.470 -0.001 0.000 0.265 323 S C 0.089 174.698 174.600 0.015 0.000 1.325 323 S CA -0.715 57.501 58.200 0.025 0.000 1.002 323 S CB 0.836 64.052 63.200 0.026 0.000 0.921 323 S HN 0.233 nan 8.310 nan 0.000 0.554 324 V N 2.896 122.813 119.914 0.006 0.000 2.349 324 V HA 0.363 4.482 4.120 -0.001 0.000 0.284 324 V C -2.283 173.804 176.094 -0.012 0.000 1.014 324 V CA -1.630 60.669 62.300 -0.002 0.000 0.826 324 V CB 0.549 32.367 31.823 -0.009 0.000 1.009 324 V HN 0.830 nan 8.190 nan 0.000 0.431 325 P HA 0.063 nan 4.420 nan 0.000 0.263 325 P C 0.888 178.155 177.300 -0.054 0.000 1.175 325 P CA 0.424 63.503 63.100 -0.035 0.000 0.761 325 P CB 0.814 32.486 31.700 -0.047 0.000 0.794 326 A N 3.429 126.223 122.820 -0.044 0.000 1.834 326 A HA -0.079 4.240 4.320 -0.001 0.000 0.216 326 A C 0.711 178.254 177.584 -0.068 0.000 1.203 326 A CA 1.540 53.552 52.037 -0.042 0.000 0.621 326 A CB -0.662 18.321 19.000 -0.029 0.000 0.841 326 A HN 0.428 nan 8.150 nan 0.000 0.446 327 V N 1.299 121.160 119.914 -0.089 0.000 2.349 327 V HA 0.382 4.502 4.120 -0.001 0.000 0.284 327 V C 0.133 176.098 176.094 -0.216 0.000 1.014 327 V CA -0.601 61.618 62.300 -0.136 0.000 0.826 327 V CB 0.767 32.533 31.823 -0.094 0.000 1.009 327 V HN 0.582 nan 8.190 nan 0.000 0.431 328 V N 2.565 122.254 119.914 -0.374 0.000 3.332 328 V HA 0.220 4.339 4.120 -0.001 0.000 0.305 328 V C 0.338 176.204 176.094 -0.380 0.000 1.114 328 V CA -0.289 61.697 62.300 -0.523 0.000 1.194 328 V CB 0.456 31.493 31.823 -1.310 0.000 1.027 328 V HN 0.884 nan 8.190 nan 0.000 0.492 329 Q N 2.072 121.763 119.800 -0.182 0.000 2.307 329 Q HA 0.262 4.601 4.340 -0.001 0.000 0.261 329 Q C 0.333 176.293 176.000 -0.067 0.000 1.051 329 Q CA 0.857 56.616 55.803 -0.073 0.000 0.911 329 Q CB 0.834 29.588 28.738 0.028 0.000 1.227 329 Q HN 0.843 nan 8.270 nan 0.000 0.418 330 V N 3.989 123.807 119.914 -0.161 0.000 2.343 330 V HA -0.174 3.945 4.120 -0.001 0.000 0.247 330 V C 0.464 176.533 176.094 -0.042 0.000 1.051 330 V CA 2.247 64.455 62.300 -0.154 0.000 1.036 330 V CB -0.038 31.692 31.823 -0.155 0.000 0.654 330 V HN 0.841 nan 8.190 nan 0.000 0.451 331 D N -0.379 120.003 120.400 -0.030 0.000 2.338 331 D HA 0.010 4.650 4.640 -0.001 0.000 0.239 331 D C 2.012 178.300 176.300 -0.021 0.000 1.095 331 D CA 0.985 54.975 54.000 -0.016 0.000 0.888 331 D CB 0.214 41.008 40.800 -0.009 0.000 0.899 331 D HN 0.484 nan 8.370 nan 0.000 0.525 332 S N -0.421 115.266 115.700 -0.022 0.000 2.436 332 S HA 0.043 4.512 4.470 -0.001 0.000 0.228 332 S C 0.852 175.358 174.600 -0.157 0.000 1.014 332 S CA 0.050 58.224 58.200 -0.044 0.000 0.950 332 S CB 0.103 63.324 63.200 0.036 0.000 0.784 332 S HN 0.159 nan 8.310 nan 0.000 0.504 333 I N 2.606 123.069 120.570 -0.178 0.000 2.304 333 I HA 0.241 4.410 4.170 -0.001 0.000 0.291 333 I C -0.475 175.601 176.117 -0.068 0.000 1.018 333 I CA -0.429 60.764 61.300 -0.179 0.000 1.260 333 I CB 1.294 39.199 38.000 -0.158 0.000 1.390 333 I HN -0.015 nan 8.210 nan 0.000 0.475 334 K N 6.239 126.608 120.400 -0.052 0.000 2.263 334 K HA 0.525 4.844 4.320 -0.001 0.000 0.282 334 K C 0.115 176.704 176.600 -0.019 0.000 1.089 334 K CA -0.439 55.832 56.287 -0.027 0.000 0.907 334 K CB 1.235 33.722 32.500 -0.022 0.000 1.148 334 K HN 0.700 nan 8.250 nan 0.000 0.470 335 A N 3.185 125.997 122.820 -0.013 0.000 2.561 335 A HA 0.102 4.421 4.320 -0.001 0.000 0.234 335 A C -0.433 177.140 177.584 -0.019 0.000 1.055 335 A CA -0.088 51.941 52.037 -0.013 0.000 0.756 335 A CB 0.048 19.038 19.000 -0.016 0.000 0.986 335 A HN 0.637 nan 8.150 nan 0.000 0.505 336 L N 2.396 123.607 121.223 -0.020 0.000 2.377 336 L HA 0.394 4.733 4.340 -0.001 0.000 0.270 336 L C -0.794 176.048 176.870 -0.047 0.000 0.991 336 L CA -0.386 54.439 54.840 -0.025 0.000 0.851 336 L CB 1.579 43.633 42.059 -0.009 0.000 1.218 336 L HN 0.703 nan 8.230 nan 0.000 0.420 337 D N 3.883 124.249 120.400 -0.057 0.000 2.336 337 D HA 0.331 4.970 4.640 -0.001 0.000 0.249 337 D C 0.586 176.819 176.300 -0.112 0.000 1.213 337 D CA 0.328 54.286 54.000 -0.070 0.000 0.870 337 D CB 1.969 42.758 40.800 -0.018 0.000 1.076 337 D HN 0.693 nan 8.370 nan 0.000 0.483 338 A N 4.348 127.037 122.820 -0.218 0.000 2.275 338 A HA 0.137 4.456 4.320 -0.001 0.000 0.212 338 A C 0.588 177.944 177.584 -0.381 0.000 1.201 338 A CA -0.070 51.711 52.037 -0.426 0.000 0.843 338 A CB 0.019 18.416 19.000 -1.004 0.000 0.873 338 A HN 0.478 nan 8.150 nan 0.000 0.492 339 I N 0.989 121.445 120.570 -0.190 0.000 2.304 339 I HA 0.211 4.380 4.170 -0.001 0.000 0.291 339 I C -0.184 175.871 176.117 -0.104 0.000 1.018 339 I CA -0.023 61.192 61.300 -0.142 0.000 1.260 339 I CB 1.381 39.330 38.000 -0.086 0.000 1.390 339 I HN 0.028 nan 8.210 nan 0.000 0.475 340 K N 5.029 125.368 120.400 -0.102 0.000 2.334 340 K HA 0.402 4.722 4.320 -0.001 0.000 0.265 340 K C -0.170 176.385 176.600 -0.076 0.000 1.039 340 K CA -0.453 55.788 56.287 -0.077 0.000 0.920 340 K CB 1.115 33.569 32.500 -0.078 0.000 1.160 340 K HN 0.659 nan 8.250 nan 0.000 0.451 341 S N 3.312 118.965 115.700 -0.079 0.000 2.523 341 S HA 0.395 4.864 4.470 -0.001 0.000 0.275 341 S C -1.510 172.996 174.600 -0.158 0.000 1.281 341 S CA -1.117 56.997 58.200 -0.143 0.000 1.050 341 S CB 0.409 63.395 63.200 -0.357 0.000 0.937 341 S HN 0.399 nan 8.310 nan 0.000 0.492 342 P HA 0.292 nan 4.420 nan 0.000 0.276 342 P C -0.099 177.131 177.300 -0.117 0.000 1.261 342 P CA -0.465 62.565 63.100 -0.116 0.000 0.800 342 P CB 0.452 32.087 31.700 -0.108 0.000 1.066 343 T N -3.158 111.345 114.554 -0.084 0.000 2.904 343 T HA 0.041 4.390 4.350 -0.001 0.000 0.290 343 T C 1.150 175.833 174.700 -0.028 0.000 1.018 343 T CA -0.782 61.291 62.100 -0.045 0.000 1.075 343 T CB 0.680 69.529 68.868 -0.031 0.000 0.986 343 T HN 0.684 nan 8.240 nan 0.000 0.523 344 W N 1.813 123.001 121.300 -0.188 0.000 2.363 344 W HA -0.184 4.476 4.660 -0.001 0.000 0.296 344 W C 1.227 177.582 176.519 -0.273 0.000 1.212 344 W CA 1.373 58.534 57.345 -0.306 0.000 1.260 344 W CB -0.126 28.983 29.460 -0.584 0.000 1.131 344 W HN 0.820 nan 8.180 nan 0.000 0.530 345 E N 0.883 120.835 120.200 -0.414 0.000 2.097 345 E HA -0.239 4.110 4.350 -0.001 0.000 0.196 345 E C 2.015 178.390 176.600 -0.374 0.000 1.000 345 E CA 2.147 58.276 56.400 -0.452 0.000 0.804 345 E CB -0.443 29.153 29.700 -0.173 0.000 0.740 345 E HN 0.272 nan 8.360 nan 0.000 0.454 346 K N -0.098 120.157 120.400 -0.241 0.000 2.155 346 K HA 0.017 4.336 4.320 -0.001 0.000 0.203 346 K C 2.080 178.572 176.600 -0.180 0.000 1.052 346 K CA 0.749 56.932 56.287 -0.172 0.000 0.948 346 K CB -0.009 32.423 32.500 -0.112 0.000 0.728 346 K HN 0.143 nan 8.250 nan 0.000 0.448 347 I N 0.738 121.172 120.570 -0.226 0.000 2.353 347 I HA -0.235 3.934 4.170 -0.001 0.000 0.248 347 I C 2.198 178.195 176.117 -0.201 0.000 1.119 347 I CA 0.666 61.885 61.300 -0.134 0.000 1.417 347 I CB -0.022 37.978 38.000 0.001 0.000 1.078 347 I HN 0.101 nan 8.210 nan 0.000 0.421 348 L N 0.843 121.681 121.223 -0.642 0.000 2.131 348 L HA -0.132 4.207 4.340 -0.001 0.000 0.206 348 L C 2.314 179.096 176.870 -0.147 0.000 1.087 348 L CA 1.657 56.142 54.840 -0.592 0.000 0.767 348 L CB -0.627 40.685 42.059 -1.244 0.000 0.917 348 L HN 0.186 nan 8.230 nan 0.000 0.441 349 E N -0.082 120.002 120.200 -0.194 0.000 2.113 349 E HA -0.275 4.075 4.350 -0.001 0.000 0.210 349 E C -0.601 175.983 176.600 -0.027 0.000 1.040 349 E CA 2.293 58.642 56.400 -0.086 0.000 0.847 349 E CB -0.919 28.721 29.700 -0.101 0.000 0.755 349 E HN 0.399 nan 8.360 nan 0.000 0.459 350 P HA -0.145 nan 4.420 nan 0.000 0.223 350 P C 0.146 177.292 177.300 -0.258 0.000 1.144 350 P CA 1.218 64.205 63.100 -0.189 0.000 0.783 350 P CB -0.067 31.451 31.700 -0.305 0.000 0.771 351 Y N -2.823 117.483 120.300 0.010 0.000 2.497 351 Y HA 0.109 4.658 4.550 -0.001 0.000 0.265 351 Y C 2.316 178.287 175.900 0.118 0.000 1.111 351 Y CA 0.177 58.314 58.100 0.061 0.000 1.288 351 Y CB -0.578 37.922 38.460 0.066 0.000 1.082 351 Y HN -0.159 nan 8.280 nan 0.000 0.536 352 M N -0.180 119.571 119.600 0.250 0.000 2.086 352 M HA -0.229 4.251 4.480 -0.001 0.000 0.261 352 M C 2.091 178.598 176.300 0.346 0.000 1.067 352 M CA 1.499 57.008 55.300 0.350 0.000 1.116 352 M CB -0.963 31.787 32.600 0.249 0.000 1.348 352 M HN 0.294 nan 8.290 nan 0.000 0.407 353 Q N 0.877 120.790 119.800 0.187 0.000 2.014 353 Q HA -0.189 4.151 4.340 -0.001 0.000 0.207 353 Q C 1.720 177.772 176.000 0.087 0.000 0.993 353 Q CA 1.764 57.637 55.803 0.116 0.000 0.850 353 Q CB -0.556 28.217 28.738 0.060 0.000 0.916 353 Q HN 0.500 nan 8.270 nan 0.000 0.417 354 D N -0.368 120.084 120.400 0.086 0.000 2.149 354 D HA -0.120 4.519 4.640 -0.001 0.000 0.198 354 D C 2.021 178.378 176.300 0.095 0.000 0.990 354 D CA 0.853 54.894 54.000 0.069 0.000 0.839 354 D CB -0.017 40.824 40.800 0.069 0.000 0.948 354 D HN 0.073 nan 8.370 nan 0.000 0.460 355 V N 1.422 121.447 119.914 0.186 0.000 2.358 355 V HA -0.192 3.927 4.120 -0.001 0.000 0.246 355 V C 2.559 178.769 176.094 0.194 0.000 1.047 355 V CA 1.614 64.089 62.300 0.293 0.000 1.035 355 V CB -0.650 31.421 31.823 0.414 0.000 0.658 355 V HN 0.167 nan 8.190 nan 0.000 0.452 356 A N 0.425 123.218 122.820 -0.045 0.000 1.933 356 A HA -0.220 4.100 4.320 -0.001 0.000 0.218 356 A C 2.069 179.640 177.584 -0.023 0.000 1.175 356 A CA 1.997 53.904 52.037 -0.217 0.000 0.628 356 A CB -0.571 18.188 19.000 -0.402 0.000 0.814 356 A HN 0.607 nan 8.150 nan 0.000 0.444 357 N N -0.247 118.441 118.700 -0.020 0.000 2.135 357 N HA -0.128 4.611 4.740 -0.001 0.000 0.186 357 N C 1.714 177.168 175.510 -0.093 0.000 1.027 357 N CA 1.542 54.571 53.050 -0.035 0.000 0.849 357 N CB -0.366 38.103 38.487 -0.030 0.000 1.002 357 N HN 0.664 nan 8.380 nan 0.000 0.425 358 K N 0.148 120.457 120.400 -0.153 0.000 2.097 358 K HA -0.109 4.211 4.320 -0.001 0.000 0.206 358 K C 0.734 176.995 176.600 -0.565 0.000 1.049 358 K CA 1.230 57.291 56.287 -0.378 0.000 0.933 358 K CB -0.035 32.158 32.500 -0.511 0.000 0.717 358 K HN 0.223 nan 8.250 nan 0.000 0.442 359 Y N 0.012 120.218 120.300 -0.156 0.000 2.524 359 Y HA 0.072 4.622 4.550 -0.001 0.000 0.266 359 Y C 1.227 176.850 175.900 -0.462 0.000 1.180 359 Y CA -0.167 57.717 58.100 -0.359 0.000 1.244 359 Y CB 0.267 38.418 38.460 -0.516 0.000 1.125 359 Y HN 0.223 nan 8.280 nan 0.000 0.524 360 D N -0.001 120.356 120.400 -0.072 0.000 2.133 360 D HA -0.194 4.445 4.640 -0.001 0.000 0.195 360 D C 2.043 178.387 176.300 0.072 0.000 0.997 360 D CA 2.092 56.141 54.000 0.081 0.000 0.840 360 D CB 0.237 41.077 40.800 0.067 0.000 0.947 360 D HN 0.118 nan 8.370 nan 0.000 0.452 361 S N -0.408 115.294 115.700 0.003 0.000 2.383 361 S HA -0.115 4.354 4.470 -0.001 0.000 0.227 361 S C 1.916 176.555 174.600 0.065 0.000 1.026 361 S CA 0.579 58.792 58.200 0.022 0.000 0.981 361 S CB -0.369 62.815 63.200 -0.027 0.000 0.818 361 S HN 0.366 nan 8.310 nan 0.000 0.472 362 L N 0.269 121.508 121.223 0.026 0.000 2.017 362 L HA -0.162 4.177 4.340 -0.001 0.000 0.208 362 L C 2.076 179.069 176.870 0.205 0.000 1.073 362 L CA 1.581 56.477 54.840 0.092 0.000 0.745 362 L CB -0.390 41.712 42.059 0.072 0.000 0.894 362 L HN 0.362 nan 8.230 nan 0.000 0.432 363 Y N -0.105 120.309 120.300 0.191 0.000 2.097 363 Y HA -0.300 4.249 4.550 -0.001 0.000 0.282 363 Y C 2.838 178.838 175.900 0.167 0.000 1.152 363 Y CA 1.300 59.488 58.100 0.148 0.000 1.136 363 Y CB -0.280 38.234 38.460 0.091 0.000 0.975 363 Y HN 0.123 nan 8.280 nan 0.000 0.498 364 R N -0.116 120.575 120.500 0.318 0.000 2.117 364 R HA -0.172 4.168 4.340 -0.001 0.000 0.243 364 R C 2.548 179.026 176.300 0.297 0.000 1.143 364 R CA 1.186 57.434 56.100 0.246 0.000 0.968 364 R CB -0.843 29.557 30.300 0.167 0.000 0.863 364 R HN 0.432 nan 8.270 nan 0.000 0.444 365 G N 0.542 109.538 108.800 0.327 0.000 2.470 365 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.220 365 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.220 365 G C 1.293 176.515 174.900 0.536 0.000 1.121 365 G CA 0.516 45.896 45.100 0.467 0.000 0.766 365 G HN 0.166 nan 8.290 nan 0.000 0.553 366 I N 1.153 121.992 120.570 0.449 0.000 2.641 366 I HA 0.151 4.321 4.170 -0.001 0.000 0.232 366 I C 1.720 178.057 176.117 0.367 0.000 1.060 366 I CA 0.146 61.715 61.300 0.449 0.000 1.417 366 I CB -0.712 37.498 38.000 0.349 0.000 1.227 366 I HN 0.265 nan 8.210 nan 0.000 0.434 367 I N 0.000 120.731 120.570 0.269 0.000 2.984 367 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 367 I CA 0.000 61.418 61.300 0.197 0.000 1.566 367 I CB 0.000 38.110 38.000 0.183 0.000 1.214 367 I HN 0.000 nan 8.210 nan 0.000 0.494