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 1w4c_1_R DATA FIRST_RESID 1 DATA SEQUENCE MIHLYDAKSF AKLRAAQYAA FHTDAPGSWF DHTSGVLESV EDGTPVLAIG DATA SEQUENCE VESGDAIVFD KNAQRIVAYK EKSVKAEDGS VSVVQVENGF MKQGHRGWLV DATA SEQUENCE DLTGELVGCS PVVAEFGGHR YASGMVIVTG KGNSGKTPLV HALGEALGGK DATA SEQUENCE DKYATVRFGE PLSGYNTDFN VFVDDIARAM LQHRVIVIDS LKNVIXXXXX DATA SEQUENCE XXXXXXISRG AFDLLSDIGA MAASRGCVVI ASLNPTSNDD KIVELVKEAS DATA SEQUENCE RSNSTSLVIS TDVDGEWQVL TRTGEGLQRL THTLQTSYGE HSVLTIHTSX DATA SEQUENCE XXXXXQASGK AIQTVIKNDE L 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 0.000 176.188 176.300 -0.187 0.000 1.140 1 M CA 0.000 55.227 55.300 -0.122 0.000 0.988 1 M CB 0.000 32.493 32.600 -0.178 0.000 1.302 2 I N -0.744 119.693 120.570 -0.222 0.000 2.566 2 I HA 0.644 4.814 4.170 -0.000 0.000 0.303 2 I C -1.113 174.769 176.117 -0.391 0.000 0.983 2 I CA -0.428 60.763 61.300 -0.181 0.000 1.235 2 I CB 1.321 39.271 38.000 -0.085 0.000 1.386 2 I HN 0.580 nan 8.210 nan 0.000 0.494 3 H N 5.597 124.607 119.070 -0.100 0.000 2.572 3 H HA 0.571 5.126 4.556 -0.000 0.000 0.359 3 H C -0.896 174.151 175.328 -0.469 0.000 1.134 3 H CA -0.620 55.260 56.048 -0.281 0.000 1.187 3 H CB 2.521 32.095 29.762 -0.313 0.000 1.597 3 H HN 0.514 nan 8.280 nan 0.000 0.524 4 L N 2.709 123.694 121.223 -0.397 0.000 2.331 4 L HA 0.441 4.781 4.340 -0.000 0.000 0.275 4 L C -1.000 175.579 176.870 -0.485 0.000 1.022 4 L CA -0.741 53.905 54.840 -0.324 0.000 0.812 4 L CB 0.852 42.832 42.059 -0.131 0.000 1.257 4 L HN 0.469 nan 8.230 nan 0.000 0.435 5 Y N -0.398 119.961 120.300 0.099 0.000 2.597 5 Y HA 0.475 5.025 4.550 -0.000 0.000 0.340 5 Y C -0.713 175.231 175.900 0.074 0.000 1.097 5 Y CA -1.429 56.739 58.100 0.114 0.000 1.037 5 Y CB 1.800 40.367 38.460 0.178 0.000 1.305 5 Y HN 0.654 nan 8.280 nan 0.000 0.463 6 D N -0.764 119.805 120.400 0.282 0.000 2.636 6 D HA 0.608 5.248 4.640 -0.000 0.000 0.275 6 D C 0.595 177.001 176.300 0.176 0.000 1.130 6 D CA -0.458 53.638 54.000 0.160 0.000 1.031 6 D CB 0.938 41.805 40.800 0.111 0.000 1.451 6 D HN 0.603 nan 8.370 nan 0.000 0.505 7 A N 0.226 123.115 122.820 0.116 0.000 1.903 7 A HA -0.270 4.050 4.320 -0.000 0.000 0.219 7 A C 1.802 179.479 177.584 0.155 0.000 1.191 7 A CA 1.981 54.095 52.037 0.127 0.000 0.638 7 A CB -0.851 18.195 19.000 0.076 0.000 0.823 7 A HN 0.579 nan 8.150 nan 0.000 0.451 8 K N 0.009 120.479 120.400 0.118 0.000 2.002 8 K HA -0.128 4.192 4.320 -0.000 0.000 0.209 8 K C 2.494 179.160 176.600 0.110 0.000 1.048 8 K CA 1.731 58.075 56.287 0.095 0.000 0.930 8 K CB -0.300 32.243 32.500 0.072 0.000 0.714 8 K HN 0.677 nan 8.250 nan 0.000 0.438 9 S N 0.879 116.676 115.700 0.161 0.000 2.382 9 S HA -0.172 4.298 4.470 -0.000 0.000 0.228 9 S C 1.937 176.645 174.600 0.180 0.000 1.027 9 S CA 0.849 59.169 58.200 0.200 0.000 0.991 9 S CB -0.577 62.800 63.200 0.294 0.000 0.823 9 S HN 0.287 nan 8.310 nan 0.000 0.469 10 F N 3.120 123.077 119.950 0.012 0.000 2.134 10 F HA 0.133 4.660 4.527 -0.000 0.000 0.299 10 F C 2.558 178.280 175.800 -0.131 0.000 1.097 10 F CA 0.725 58.603 58.000 -0.202 0.000 1.264 10 F CB -0.965 37.926 39.000 -0.181 0.000 1.001 10 F HN 0.276 nan 8.300 nan 0.000 0.479 11 A N 0.183 122.964 122.820 -0.064 0.000 1.933 11 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 11 A C 2.272 179.758 177.584 -0.163 0.000 1.175 11 A CA 1.790 53.746 52.037 -0.135 0.000 0.628 11 A CB -0.656 18.339 19.000 -0.008 0.000 0.814 11 A HN 0.456 nan 8.150 nan 0.000 0.444 12 K N -0.946 119.396 120.400 -0.096 0.000 2.057 12 K HA -0.094 4.226 4.320 -0.000 0.000 0.206 12 K C 1.946 178.481 176.600 -0.108 0.000 1.050 12 K CA 1.301 57.547 56.287 -0.068 0.000 0.935 12 K CB -0.383 32.111 32.500 -0.009 0.000 0.715 12 K HN 0.410 nan 8.250 nan 0.000 0.439 13 L N 1.639 122.755 121.223 -0.178 0.000 2.012 13 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 13 L C 2.159 178.884 176.870 -0.242 0.000 1.073 13 L CA 1.726 56.442 54.840 -0.207 0.000 0.748 13 L CB -0.302 41.558 42.059 -0.332 0.000 0.891 13 L HN 0.039 nan 8.230 nan 0.000 0.431 14 R N -0.112 120.143 120.500 -0.407 0.000 2.096 14 R HA -0.069 4.271 4.340 -0.000 0.000 0.235 14 R C 2.198 178.441 176.300 -0.094 0.000 1.127 14 R CA 1.364 57.284 56.100 -0.300 0.000 0.968 14 R CB -1.138 28.909 30.300 -0.422 0.000 0.861 14 R HN 0.582 nan 8.270 nan 0.000 0.440 15 A N 0.944 123.706 122.820 -0.095 0.000 1.898 15 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 15 A C 2.375 179.999 177.584 0.068 0.000 1.181 15 A CA 1.737 53.762 52.037 -0.020 0.000 0.620 15 A CB -0.506 18.464 19.000 -0.050 0.000 0.819 15 A HN 0.345 nan 8.150 nan 0.000 0.442 16 A N -0.625 122.213 122.820 0.030 0.000 1.898 16 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 16 A C 2.118 179.769 177.584 0.112 0.000 1.181 16 A CA 1.635 53.712 52.037 0.067 0.000 0.620 16 A CB -0.570 18.452 19.000 0.037 0.000 0.819 16 A HN 0.646 nan 8.150 nan 0.000 0.442 17 Q N -1.986 117.862 119.800 0.080 0.000 2.084 17 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 17 Q C 2.008 178.094 176.000 0.142 0.000 0.978 17 Q CA 1.806 57.660 55.803 0.085 0.000 0.844 17 Q CB -0.395 28.355 28.738 0.020 0.000 0.898 17 Q HN 0.815 nan 8.270 nan 0.000 0.426 18 Y N 0.925 121.268 120.300 0.071 0.000 2.165 18 Y HA -0.277 4.273 4.550 -0.000 0.000 0.286 18 Y C 2.227 178.270 175.900 0.239 0.000 1.155 18 Y CA 1.487 59.697 58.100 0.182 0.000 1.164 18 Y CB -0.307 38.227 38.460 0.123 0.000 0.978 18 Y HN 0.104 nan 8.280 nan 0.000 0.513 19 A N 0.213 123.235 122.820 0.337 0.000 1.930 19 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 19 A C 2.369 180.034 177.584 0.136 0.000 1.175 19 A CA 1.488 53.665 52.037 0.234 0.000 0.627 19 A CB -1.415 17.693 19.000 0.180 0.000 0.815 19 A HN 0.574 nan 8.150 nan 0.000 0.443 20 A N -1.802 121.104 122.820 0.143 0.000 2.076 20 A HA -0.020 4.300 4.320 -0.000 0.000 0.220 20 A C 1.878 179.493 177.584 0.052 0.000 1.160 20 A CA 1.714 53.837 52.037 0.143 0.000 0.653 20 A CB -0.500 18.605 19.000 0.175 0.000 0.801 20 A HN 0.756 nan 8.150 nan 0.000 0.455 21 F N -1.810 118.043 119.950 -0.162 0.000 2.490 21 F HA 0.173 4.700 4.527 -0.000 0.000 0.280 21 F C 2.279 177.877 175.800 -0.337 0.000 1.030 21 F CA 0.869 58.685 58.000 -0.305 0.000 1.367 21 F CB 0.043 38.746 39.000 -0.495 0.000 1.131 21 F HN 0.261 nan 8.300 nan 0.000 0.632 22 H N -0.818 118.120 119.070 -0.220 0.000 2.415 22 H HA 0.045 4.601 4.556 -0.000 0.000 0.297 22 H C 1.973 177.208 175.328 -0.155 0.000 1.048 22 H CA 2.026 57.919 56.048 -0.259 0.000 1.365 22 H CB -0.297 29.300 29.762 -0.275 0.000 1.421 22 H HN 0.388 nan 8.280 nan 0.000 0.533 23 T N -2.538 112.045 114.554 0.049 0.000 2.964 23 T HA 0.047 4.397 4.350 -0.000 0.000 0.249 23 T C 0.573 175.280 174.700 0.013 0.000 1.000 23 T CA -0.363 61.763 62.100 0.044 0.000 0.992 23 T CB 0.215 69.141 68.868 0.097 0.000 1.087 23 T HN -0.122 nan 8.240 nan 0.000 0.489 24 D N 2.688 123.098 120.400 0.017 0.000 2.406 24 D HA 0.464 5.104 4.640 -0.000 0.000 0.234 24 D C 0.281 176.583 176.300 0.003 0.000 1.196 24 D CA 0.397 54.414 54.000 0.029 0.000 0.881 24 D CB 0.494 41.337 40.800 0.072 0.000 1.205 24 D HN 0.603 nan 8.370 nan 0.000 0.453 25 A N 2.307 125.140 122.820 0.023 0.000 2.450 25 A HA 0.376 4.696 4.320 -0.000 0.000 0.255 25 A C -2.159 175.441 177.584 0.026 0.000 1.096 25 A CA -1.151 50.897 52.037 0.018 0.000 0.778 25 A CB -0.048 18.969 19.000 0.029 0.000 1.031 25 A HN 0.309 nan 8.150 nan 0.000 0.494 26 P HA 0.156 nan 4.420 nan 0.000 0.260 26 P C 1.104 178.438 177.300 0.056 0.000 1.172 26 P CA 2.130 65.236 63.100 0.010 0.000 0.760 26 P CB 0.474 32.175 31.700 0.002 0.000 0.773 27 G N 2.821 111.674 108.800 0.088 0.000 2.179 27 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.260 27 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.260 27 G C 1.336 176.368 174.900 0.221 0.000 0.977 27 G CA 0.615 45.804 45.100 0.148 0.000 0.641 27 G HN 0.560 nan 8.290 nan 0.000 0.533 28 S N -1.129 114.680 115.700 0.181 0.000 2.383 28 S HA -0.115 4.355 4.470 -0.000 0.000 0.227 28 S C 1.878 176.622 174.600 0.240 0.000 1.026 28 S CA 1.486 59.789 58.200 0.172 0.000 0.981 28 S CB -0.499 62.769 63.200 0.112 0.000 0.818 28 S HN 0.791 nan 8.310 nan 0.000 0.472 29 W N 1.747 123.098 121.300 0.084 0.000 2.358 29 W HA -0.134 4.526 4.660 -0.000 0.000 0.303 29 W C 1.908 178.501 176.519 0.123 0.000 1.208 29 W CA 1.079 58.476 57.345 0.086 0.000 1.274 29 W CB -0.796 28.702 29.460 0.064 0.000 1.138 29 W HN 0.376 nan 8.180 nan 0.000 0.515 30 F N 2.293 122.443 119.950 0.333 0.000 2.069 30 F HA -0.266 4.261 4.527 -0.000 0.000 0.298 30 F C 2.114 177.972 175.800 0.096 0.000 1.113 30 F CA 2.605 60.722 58.000 0.195 0.000 1.214 30 F CB -0.854 38.218 39.000 0.121 0.000 0.978 30 F HN -0.274 nan 8.300 nan 0.000 0.474 31 D N -0.888 119.580 120.400 0.113 0.000 2.133 31 D HA -0.253 4.386 4.640 -0.000 0.000 0.195 31 D C 2.336 178.560 176.300 -0.127 0.000 0.997 31 D CA 1.692 55.670 54.000 -0.037 0.000 0.840 31 D CB -0.803 40.045 40.800 0.079 0.000 0.947 31 D HN 0.495 nan 8.370 nan 0.000 0.452 32 H N 0.477 119.458 119.070 -0.150 0.000 2.321 32 H HA -0.111 4.445 4.556 -0.000 0.000 0.300 32 H C 1.892 177.050 175.328 -0.283 0.000 1.087 32 H CA 2.364 58.280 56.048 -0.220 0.000 1.319 32 H CB 0.111 29.702 29.762 -0.284 0.000 1.379 32 H HN 0.232 nan 8.280 nan 0.000 0.501 33 T N -1.966 112.381 114.554 -0.345 0.000 2.915 33 T HA -0.051 4.299 4.350 -0.000 0.000 0.269 33 T C 2.321 176.739 174.700 -0.469 0.000 1.071 33 T CA 1.184 63.029 62.100 -0.424 0.000 1.132 33 T CB -0.463 68.230 68.868 -0.292 0.000 0.878 33 T HN 0.146 nan 8.240 nan 0.000 0.479 34 S N 1.298 116.688 115.700 -0.516 0.000 2.382 34 S HA 0.066 4.536 4.470 -0.000 0.000 0.228 34 S C 2.371 176.773 174.600 -0.330 0.000 1.027 34 S CA 1.109 59.030 58.200 -0.465 0.000 0.991 34 S CB -1.039 61.856 63.200 -0.509 0.000 0.823 34 S HN 0.787 nan 8.310 nan 0.000 0.469 35 G N 1.201 109.797 108.800 -0.340 0.000 2.421 35 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.216 35 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.216 35 G C 1.462 176.186 174.900 -0.294 0.000 1.171 35 G CA 1.005 45.933 45.100 -0.287 0.000 0.775 35 G HN 0.420 nan 8.290 nan 0.000 0.543 36 V N 0.967 120.643 119.914 -0.398 0.000 2.332 36 V HA -0.149 3.971 4.120 -0.000 0.000 0.248 36 V C 2.920 178.884 176.094 -0.217 0.000 1.055 36 V CA 1.521 63.632 62.300 -0.315 0.000 1.038 36 V CB -0.421 31.184 31.823 -0.362 0.000 0.651 36 V HN 0.338 nan 8.190 nan 0.000 0.450 37 L N -0.399 120.686 121.223 -0.231 0.000 2.093 37 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 37 L C 2.543 179.346 176.870 -0.111 0.000 1.085 37 L CA 1.536 56.283 54.840 -0.155 0.000 0.755 37 L CB -0.585 41.374 42.059 -0.165 0.000 0.904 37 L HN 0.395 nan 8.230 nan 0.000 0.435 38 E N -0.291 119.830 120.200 -0.131 0.000 2.204 38 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 38 E C 2.037 178.591 176.600 -0.077 0.000 0.989 38 E CA 1.324 57.667 56.400 -0.095 0.000 0.824 38 E CB -0.062 29.576 29.700 -0.103 0.000 0.756 38 E HN 0.471 nan 8.360 nan 0.000 0.477 39 S N 0.325 115.971 115.700 -0.090 0.000 2.650 39 S HA 0.051 4.521 4.470 -0.000 0.000 0.219 39 S C 0.783 175.354 174.600 -0.048 0.000 0.960 39 S CA -0.404 57.754 58.200 -0.069 0.000 0.925 39 S CB -0.084 63.066 63.200 -0.083 0.000 0.775 39 S HN -0.108 nan 8.310 nan 0.000 0.525 40 V N 2.477 122.365 119.914 -0.043 0.000 2.811 40 V HA 0.118 4.238 4.120 -0.000 0.000 0.302 40 V C 1.330 177.420 176.094 -0.006 0.000 1.063 40 V CA -0.182 62.106 62.300 -0.020 0.000 1.088 40 V CB 0.839 32.655 31.823 -0.013 0.000 0.982 40 V HN 0.493 nan 8.190 nan 0.000 0.485 41 E N 1.376 121.581 120.200 0.009 0.000 2.526 41 E HA -0.089 4.261 4.350 -0.000 0.000 0.205 41 E C -0.465 176.149 176.600 0.024 0.000 1.104 41 E CA 0.414 56.825 56.400 0.018 0.000 0.899 41 E CB -0.328 29.393 29.700 0.034 0.000 0.838 41 E HN 0.894 nan 8.360 nan 0.000 0.564 42 D N -1.788 118.624 120.400 0.019 0.000 10.484 42 D HA -0.140 4.500 4.640 -0.000 0.000 0.318 42 D C 0.736 177.060 176.300 0.040 0.000 3.002 42 D CA 1.068 55.080 54.000 0.021 0.000 2.679 42 D CB -0.577 40.232 40.800 0.015 0.000 1.149 42 D HN 0.258 nan 8.370 nan 0.000 0.891 43 G N 1.058 109.881 108.800 0.037 0.000 2.212 43 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.266 43 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.266 43 G C 0.529 175.470 174.900 0.069 0.000 0.978 43 G CA 0.681 45.816 45.100 0.058 0.000 0.632 43 G HN 0.796 nan 8.290 nan 0.000 0.537 44 T N 3.268 117.848 114.554 0.043 0.000 2.794 44 T HA 0.481 4.831 4.350 -0.000 0.000 0.296 44 T C -2.144 172.491 174.700 -0.109 0.000 0.949 44 T CA -0.566 61.534 62.100 0.000 0.000 1.101 44 T CB 1.661 70.549 68.868 0.035 0.000 0.905 44 T HN 0.078 nan 8.240 nan 0.000 0.516 45 P HA 0.090 nan 4.420 nan 0.000 0.267 45 P C 0.690 177.935 177.300 -0.091 0.000 1.205 45 P CA -0.170 62.777 63.100 -0.255 0.000 0.765 45 P CB 0.564 31.988 31.700 -0.460 0.000 0.828 46 V N 1.838 121.755 119.914 0.006 0.000 3.539 46 V HA 0.373 4.493 4.120 -0.000 0.000 0.262 46 V C 0.214 176.416 176.094 0.180 0.000 1.381 46 V CA 0.449 62.830 62.300 0.135 0.000 1.060 46 V CB 0.040 31.989 31.823 0.210 0.000 0.842 46 V HN 0.318 nan 8.190 nan 0.000 0.445 47 L N 1.387 122.624 121.223 0.024 0.000 2.455 47 L HA 0.890 5.230 4.340 -0.000 0.000 0.264 47 L C -1.092 175.720 176.870 -0.097 0.000 0.968 47 L CA -0.303 54.430 54.840 -0.179 0.000 0.827 47 L CB 2.063 43.882 42.059 -0.399 0.000 1.317 47 L HN 0.304 nan 8.230 nan 0.000 0.407 48 A N 5.656 128.374 122.820 -0.169 0.000 2.356 48 A HA 0.789 5.109 4.320 -0.000 0.000 0.310 48 A C -1.474 176.054 177.584 -0.094 0.000 1.075 48 A CA -0.467 51.511 52.037 -0.098 0.000 0.746 48 A CB 1.718 20.637 19.000 -0.134 0.000 1.221 48 A HN 0.706 nan 8.150 nan 0.000 0.443 49 I N 1.507 122.066 120.570 -0.017 0.000 2.769 49 I HA 0.671 4.841 4.170 -0.000 0.000 0.298 49 I C 0.389 176.535 176.117 0.048 0.000 1.128 49 I CA -0.669 60.618 61.300 -0.022 0.000 1.031 49 I CB 2.078 40.033 38.000 -0.074 0.000 1.235 49 I HN 0.773 nan 8.210 nan 0.000 0.423 50 G N 5.803 114.649 108.800 0.076 0.000 2.390 50 G HA2 0.493 4.453 3.960 -0.000 0.000 0.270 50 G HA3 0.493 4.453 3.960 -0.000 0.000 0.270 50 G C -0.251 174.791 174.900 0.237 0.000 1.211 50 G CA -0.323 44.865 45.100 0.147 0.000 0.842 50 G HN 0.626 nan 8.290 nan 0.000 0.519 51 V N 0.683 120.754 119.914 0.262 0.000 3.234 51 V HA 0.478 4.598 4.120 -0.000 0.000 0.317 51 V C 1.494 177.795 176.094 0.344 0.000 1.081 51 V CA -0.366 62.148 62.300 0.356 0.000 1.037 51 V CB 1.421 33.431 31.823 0.311 0.000 1.148 51 V HN 0.853 nan 8.190 nan 0.000 0.453 52 E N 1.023 121.443 120.200 0.366 0.000 2.108 52 E HA -0.274 4.075 4.350 -0.000 0.000 0.203 52 E C 2.085 178.692 176.600 0.012 0.000 1.022 52 E CA 2.477 58.907 56.400 0.050 0.000 0.823 52 E CB -0.179 29.575 29.700 0.090 0.000 0.744 52 E HN 1.029 nan 8.360 nan 0.000 0.456 53 S N -1.729 114.006 115.700 0.059 0.000 2.447 53 S HA -0.005 4.465 4.470 -0.000 0.000 0.233 53 S C 1.639 176.249 174.600 0.016 0.000 1.006 53 S CA 1.104 59.313 58.200 0.015 0.000 0.957 53 S CB 0.332 63.524 63.200 -0.014 0.000 0.773 53 S HN 0.570 nan 8.310 nan 0.000 0.507 54 G N 0.334 109.168 108.800 0.057 0.000 2.231 54 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.206 54 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.206 54 G C -0.280 174.665 174.900 0.076 0.000 0.996 54 G CA 0.009 45.148 45.100 0.065 0.000 0.645 54 G HN 0.514 nan 8.290 nan 0.000 0.498 55 D N 0.812 121.253 120.400 0.069 0.000 2.384 55 D HA 0.667 5.307 4.640 -0.000 0.000 0.244 55 D C 0.677 177.089 176.300 0.186 0.000 1.251 55 D CA 1.004 55.060 54.000 0.095 0.000 0.961 55 D CB 1.204 42.004 40.800 -0.000 0.000 1.116 55 D HN 0.853 nan 8.370 nan 0.000 0.484 56 A N 0.159 123.113 122.820 0.223 0.000 2.401 56 A HA 0.680 4.999 4.320 -0.000 0.000 0.310 56 A C -0.375 177.278 177.584 0.115 0.000 1.075 56 A CA -0.764 51.367 52.037 0.157 0.000 0.746 56 A CB 0.862 19.908 19.000 0.078 0.000 1.277 56 A HN 0.509 nan 8.150 nan 0.000 0.425 57 I N -0.554 120.011 120.570 -0.008 0.000 2.607 57 I HA 0.871 5.041 4.170 -0.000 0.000 0.305 57 I C -0.878 175.088 176.117 -0.251 0.000 0.995 57 I CA -1.069 60.091 61.300 -0.234 0.000 1.148 57 I CB 1.815 39.621 38.000 -0.323 0.000 1.323 57 I HN 0.255 nan 8.210 nan 0.000 0.461 58 V N 3.803 123.457 119.914 -0.433 0.000 2.769 58 V HA 0.562 4.682 4.120 -0.000 0.000 0.312 58 V C -0.709 175.038 176.094 -0.579 0.000 1.061 58 V CA -0.393 61.702 62.300 -0.342 0.000 0.931 58 V CB 1.753 33.425 31.823 -0.251 0.000 1.010 58 V HN 0.593 nan 8.190 nan 0.000 0.433 59 F N 1.287 121.146 119.950 -0.153 0.000 2.593 59 F HA 0.645 5.172 4.527 -0.000 0.000 0.320 59 F C 0.088 175.830 175.800 -0.097 0.000 1.060 59 F CA -0.973 56.955 58.000 -0.120 0.000 0.940 59 F CB 1.594 40.526 39.000 -0.113 0.000 1.268 59 F HN 0.690 nan 8.300 nan 0.000 0.475 60 D N -0.655 119.819 120.400 0.123 0.000 2.478 60 D HA 0.239 4.879 4.640 -0.000 0.000 0.263 60 D C 0.650 177.005 176.300 0.091 0.000 1.153 60 D CA -0.804 53.233 54.000 0.061 0.000 1.038 60 D CB 0.558 41.373 40.800 0.025 0.000 1.120 60 D HN 0.610 nan 8.370 nan 0.000 0.564 61 K N -0.534 119.901 120.400 0.059 0.000 2.360 61 K HA -0.170 4.150 4.320 -0.000 0.000 0.201 61 K C 0.215 176.835 176.600 0.033 0.000 1.046 61 K CA 1.250 57.566 56.287 0.049 0.000 0.940 61 K CB -0.642 31.866 32.500 0.014 0.000 0.748 61 K HN 0.385 nan 8.250 nan 0.000 0.465 62 N N 0.503 119.225 118.700 0.037 0.000 2.279 62 N HA 0.224 4.964 4.740 -0.000 0.000 0.226 62 N C -0.489 175.047 175.510 0.042 0.000 1.126 62 N CA 0.237 53.302 53.050 0.025 0.000 0.846 62 N CB 0.877 39.375 38.487 0.019 0.000 1.050 62 N HN 0.344 nan 8.380 nan 0.000 0.502 63 A N 0.703 123.563 122.820 0.066 0.000 2.860 63 A HA -0.278 4.042 4.320 -0.000 0.000 0.267 63 A C 0.330 178.049 177.584 0.225 0.000 1.421 63 A CA 0.906 52.990 52.037 0.078 0.000 0.831 63 A CB -1.900 17.082 19.000 -0.031 0.000 1.041 63 A HN 0.577 nan 8.150 nan 0.000 0.623 64 Q N -0.627 119.290 119.800 0.195 0.000 2.271 64 Q HA 0.515 4.855 4.340 -0.000 0.000 0.258 64 Q C 0.289 176.332 176.000 0.072 0.000 0.936 64 Q CA -0.848 55.032 55.803 0.130 0.000 0.909 64 Q CB 0.786 29.553 28.738 0.048 0.000 1.253 64 Q HN 0.569 nan 8.270 nan 0.000 0.440 65 R N 3.855 124.306 120.500 -0.082 0.000 2.491 65 R HA 0.226 4.566 4.340 -0.000 0.000 0.283 65 R C -0.705 175.422 176.300 -0.289 0.000 1.072 65 R CA -0.025 55.812 56.100 -0.439 0.000 1.048 65 R CB 0.425 30.419 30.300 -0.510 0.000 0.983 65 R HN 0.604 nan 8.270 nan 0.000 0.450 66 I N 5.416 125.787 120.570 -0.331 0.000 2.315 66 I HA 0.039 4.209 4.170 -0.000 0.000 0.291 66 I C 0.945 176.940 176.117 -0.202 0.000 1.006 66 I CA -0.251 60.928 61.300 -0.201 0.000 1.265 66 I CB 1.826 39.719 38.000 -0.179 0.000 1.387 66 I HN 0.561 nan 8.210 nan 0.000 0.475 67 V N 6.574 126.409 119.914 -0.132 0.000 2.949 67 V HA 0.378 4.498 4.120 -0.000 0.000 0.245 67 V C 0.720 176.787 176.094 -0.046 0.000 1.086 67 V CA 0.890 63.120 62.300 -0.118 0.000 1.097 67 V CB 0.558 32.324 31.823 -0.095 0.000 0.762 67 V HN 0.762 nan 8.190 nan 0.000 0.470 68 A N -0.552 122.269 122.820 0.001 0.000 2.427 68 A HA 0.729 5.049 4.320 -0.000 0.000 0.298 68 A C -1.761 175.904 177.584 0.134 0.000 1.036 68 A CA -0.427 51.639 52.037 0.047 0.000 0.701 68 A CB 1.334 20.347 19.000 0.023 0.000 1.250 68 A HN 0.552 nan 8.150 nan 0.000 0.412 69 Y N 1.844 122.127 120.300 -0.029 0.000 2.287 69 Y HA 0.378 4.928 4.550 -0.000 0.000 0.321 69 Y C -0.480 175.413 175.900 -0.013 0.000 1.173 69 Y CA -0.430 57.656 58.100 -0.023 0.000 1.124 69 Y CB 1.299 39.741 38.460 -0.030 0.000 1.201 69 Y HN 0.707 nan 8.280 nan 0.000 0.421 70 K N 4.102 124.321 120.400 -0.301 0.000 2.382 70 K HA 0.020 4.340 4.320 -0.000 0.000 0.275 70 K C -0.025 176.444 176.600 -0.218 0.000 1.009 70 K CA -0.164 55.995 56.287 -0.212 0.000 0.970 70 K CB 0.617 32.996 32.500 -0.202 0.000 0.934 70 K HN 0.749 nan 8.250 nan 0.000 0.479 71 E N 2.891 123.060 120.200 -0.051 0.000 2.708 71 E HA -0.188 4.162 4.350 -0.000 0.000 0.260 71 E C -0.814 175.776 176.600 -0.015 0.000 0.937 71 E CA 0.899 57.307 56.400 0.012 0.000 0.953 71 E CB 0.457 30.166 29.700 0.016 0.000 0.915 71 E HN 0.359 nan 8.360 nan 0.000 0.487 72 K N 2.760 123.202 120.400 0.070 0.000 2.535 72 K HA 0.309 4.629 4.320 -0.000 0.000 0.251 72 K C -1.631 175.027 176.600 0.097 0.000 0.942 72 K CA -0.644 55.683 56.287 0.068 0.000 0.798 72 K CB 1.726 34.285 32.500 0.097 0.000 1.267 72 K HN 0.448 nan 8.250 nan 0.000 0.434 73 S N 1.326 117.064 115.700 0.064 0.000 2.664 73 S HA 0.699 5.169 4.470 -0.000 0.000 0.304 73 S C -1.216 173.419 174.600 0.058 0.000 1.099 73 S CA -0.737 57.500 58.200 0.062 0.000 1.003 73 S CB 1.930 65.157 63.200 0.045 0.000 1.092 73 S HN 0.352 nan 8.310 nan 0.000 0.525 74 V N 1.768 121.716 119.914 0.057 0.000 2.711 74 V HA 0.436 4.556 4.120 -0.000 0.000 0.304 74 V C -0.611 175.508 176.094 0.042 0.000 1.097 74 V CA -0.798 61.532 62.300 0.050 0.000 0.906 74 V CB 1.990 33.848 31.823 0.059 0.000 1.015 74 V HN 0.791 nan 8.190 nan 0.000 0.427 75 K N 3.025 123.443 120.400 0.030 0.000 2.213 75 K HA 0.824 5.144 4.320 -0.000 0.000 0.270 75 K C 0.028 176.638 176.600 0.017 0.000 1.002 75 K CA -0.183 56.116 56.287 0.022 0.000 0.868 75 K CB 1.627 34.136 32.500 0.015 0.000 1.093 75 K HN 0.910 nan 8.250 nan 0.000 0.454 76 A N 2.722 125.550 122.820 0.012 0.000 2.239 76 A HA 0.183 4.503 4.320 -0.000 0.000 0.303 76 A C 0.835 178.415 177.584 -0.006 0.000 1.114 76 A CA -0.272 51.768 52.037 0.005 0.000 0.871 76 A CB 0.351 19.351 19.000 -0.001 0.000 1.201 76 A HN 0.975 nan 8.150 nan 0.000 0.506 77 E N -0.675 119.519 120.200 -0.011 0.000 2.204 77 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 77 E C 0.619 177.200 176.600 -0.032 0.000 0.989 77 E CA 1.307 57.697 56.400 -0.016 0.000 0.824 77 E CB -0.172 29.521 29.700 -0.011 0.000 0.756 77 E HN 0.603 nan 8.360 nan 0.000 0.477 78 D N 0.458 120.828 120.400 -0.051 0.000 2.309 78 D HA -0.107 4.533 4.640 -0.000 0.000 0.212 78 D C 1.525 177.799 176.300 -0.044 0.000 0.968 78 D CA 1.648 55.606 54.000 -0.070 0.000 0.882 78 D CB -0.137 40.605 40.800 -0.096 0.000 0.918 78 D HN 0.445 nan 8.370 nan 0.000 0.503 79 G N -0.525 108.260 108.800 -0.026 0.000 2.241 79 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.244 79 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.244 79 G C 0.462 175.356 174.900 -0.010 0.000 0.998 79 G CA 0.724 45.814 45.100 -0.016 0.000 0.621 79 G HN 0.706 nan 8.290 nan 0.000 0.519 80 S N -0.182 115.509 115.700 -0.015 0.000 2.593 80 S HA 0.681 5.151 4.470 -0.000 0.000 0.269 80 S C 0.271 174.875 174.600 0.007 0.000 1.334 80 S CA 0.119 58.315 58.200 -0.007 0.000 1.015 80 S CB 2.119 65.309 63.200 -0.017 0.000 0.912 80 S HN 1.925 nan 8.310 nan 0.000 0.541 81 V N -0.608 119.317 119.914 0.018 0.000 2.735 81 V HA 0.885 5.005 4.120 -0.000 0.000 0.310 81 V C -0.251 175.873 176.094 0.050 0.000 1.061 81 V CA -0.602 61.718 62.300 0.032 0.000 0.913 81 V CB 1.399 33.240 31.823 0.030 0.000 1.005 81 V HN 1.193 nan 8.190 nan 0.000 0.428 82 S N 3.298 119.039 115.700 0.069 0.000 2.501 82 S HA 0.918 5.388 4.470 -0.000 0.000 0.301 82 S C -0.629 174.028 174.600 0.095 0.000 1.096 82 S CA -0.691 57.571 58.200 0.103 0.000 1.063 82 S CB 1.624 64.908 63.200 0.141 0.000 1.042 82 S HN 1.283 nan 8.310 nan 0.000 0.494 83 V N 2.054 122.029 119.914 0.101 0.000 2.789 83 V HA 0.679 4.798 4.120 -0.000 0.000 0.311 83 V C -0.775 175.372 176.094 0.087 0.000 1.073 83 V CA -0.713 61.642 62.300 0.090 0.000 0.921 83 V CB 1.855 33.723 31.823 0.076 0.000 1.009 83 V HN 0.875 nan 8.190 nan 0.000 0.426 84 V N 3.663 123.643 119.914 0.110 0.000 2.638 84 V HA 0.649 4.769 4.120 -0.000 0.000 0.306 84 V C -0.634 175.579 176.094 0.197 0.000 1.052 84 V CA -0.430 61.925 62.300 0.091 0.000 0.885 84 V CB 1.759 33.590 31.823 0.012 0.000 0.999 84 V HN 0.961 nan 8.190 nan 0.000 0.424 85 Q N 3.089 122.976 119.800 0.146 0.000 2.280 85 Q HA 0.628 4.968 4.340 -0.000 0.000 0.259 85 Q C -2.291 173.786 176.000 0.127 0.000 0.964 85 Q CA -0.347 55.570 55.803 0.189 0.000 0.844 85 Q CB 2.592 31.398 28.738 0.113 0.000 1.334 85 Q HN 0.585 nan 8.270 nan 0.000 0.423 86 V N 3.255 123.265 119.914 0.159 0.000 2.459 86 V HA 0.560 4.680 4.120 -0.000 0.000 0.295 86 V C -0.609 175.533 176.094 0.081 0.000 1.029 86 V CA -0.543 61.804 62.300 0.079 0.000 0.874 86 V CB 1.706 33.542 31.823 0.022 0.000 0.985 86 V HN 0.783 nan 8.190 nan 0.000 0.438 87 E N 3.853 124.097 120.200 0.073 0.000 2.278 87 E HA 0.381 4.731 4.350 -0.000 0.000 0.272 87 E C -0.031 176.627 176.600 0.095 0.000 0.890 87 E CA -0.576 55.867 56.400 0.071 0.000 0.770 87 E CB 1.087 30.827 29.700 0.068 0.000 1.212 87 E HN 0.740 nan 8.360 nan 0.000 0.415 88 N N 3.326 122.067 118.700 0.068 0.000 2.725 88 N HA -0.242 4.497 4.740 -0.000 0.000 0.249 88 N C 0.488 176.051 175.510 0.088 0.000 1.103 88 N CA 2.090 55.193 53.050 0.089 0.000 0.707 88 N CB -1.129 37.436 38.487 0.130 0.000 1.043 88 N HN 0.948 nan 8.380 nan 0.000 0.553 89 G N -2.909 105.857 108.800 -0.057 0.000 2.176 89 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.253 89 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.253 89 G C 0.007 174.536 174.900 -0.618 0.000 0.979 89 G CA 0.413 45.320 45.100 -0.322 0.000 0.641 89 G HN 0.436 nan 8.290 nan 0.000 0.530 90 F N -0.274 119.648 119.950 -0.047 0.000 2.576 90 F HA 0.679 5.206 4.527 -0.000 0.000 0.313 90 F C 0.542 176.321 175.800 -0.034 0.000 1.078 90 F CA -1.084 56.890 58.000 -0.044 0.000 0.921 90 F CB 1.737 40.724 39.000 -0.022 0.000 1.232 90 F HN 0.081 nan 8.300 nan 0.000 0.459 91 M N 2.901 122.582 119.600 0.135 0.000 2.269 91 M HA 0.078 4.558 4.480 -0.000 0.000 0.350 91 M C 0.277 176.631 176.300 0.091 0.000 1.429 91 M CA 0.334 55.674 55.300 0.067 0.000 1.063 91 M CB 0.755 33.373 32.600 0.029 0.000 1.841 91 M HN 0.699 nan 8.290 nan 0.000 0.455 92 K N 2.583 123.027 120.400 0.073 0.000 2.335 92 K HA 0.248 4.568 4.320 -0.000 0.000 0.195 92 K C -0.419 176.214 176.600 0.056 0.000 1.058 92 K CA 0.912 57.239 56.287 0.066 0.000 0.988 92 K CB 0.760 33.298 32.500 0.064 0.000 0.880 92 K HN 0.735 nan 8.250 nan 0.000 0.513 93 Q N -1.120 118.714 119.800 0.055 0.000 2.315 93 Q HA 0.565 4.905 4.340 -0.000 0.000 0.273 93 Q C -0.749 175.277 176.000 0.043 0.000 1.053 93 Q CA -0.575 55.261 55.803 0.055 0.000 0.817 93 Q CB 2.494 31.269 28.738 0.062 0.000 1.326 93 Q HN 0.249 nan 8.270 nan 0.000 0.423 94 G N 1.304 110.136 108.800 0.052 0.000 2.315 94 G HA2 0.029 3.989 3.960 -0.000 0.000 0.296 94 G HA3 0.029 3.989 3.960 -0.000 0.000 0.296 94 G C -1.706 173.236 174.900 0.070 0.000 1.289 94 G CA -0.656 44.458 45.100 0.024 0.000 0.996 94 G HN 0.813 nan 8.290 nan 0.000 0.487 95 H N -0.691 118.399 119.070 0.033 0.000 2.977 95 H HA 0.726 5.282 4.556 -0.000 0.000 0.350 95 H C -0.371 174.970 175.328 0.022 0.000 1.238 95 H CA -0.923 55.145 56.048 0.034 0.000 1.124 95 H CB 1.157 30.944 29.762 0.041 0.000 1.866 95 H HN 0.693 nan 8.280 nan 0.000 0.550 96 R N 0.135 120.726 120.500 0.152 0.000 2.582 96 R HA 0.455 4.795 4.340 -0.000 0.000 0.271 96 R C 0.335 176.712 176.300 0.128 0.000 1.078 96 R CA 0.649 56.786 56.100 0.063 0.000 1.127 96 R CB 0.775 31.115 30.300 0.066 0.000 1.038 96 R HN 1.008 nan 8.270 nan 0.000 0.500 97 G N 1.337 110.116 108.800 -0.037 0.000 2.466 97 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.316 97 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.316 97 G C -1.458 173.353 174.900 -0.148 0.000 1.270 97 G CA -0.915 44.142 45.100 -0.071 0.000 0.982 97 G HN 0.576 nan 8.290 nan 0.000 0.506 98 W N 0.367 121.731 121.300 0.106 0.000 2.253 98 W HA 0.525 5.185 4.660 -0.000 0.000 0.322 98 W C 1.552 178.120 176.519 0.083 0.000 1.342 98 W CA -0.428 56.962 57.345 0.075 0.000 1.218 98 W CB 0.485 29.998 29.460 0.088 0.000 1.205 98 W HN 0.400 nan 8.180 nan 0.000 0.551 99 L N 3.915 125.272 121.223 0.223 0.000 2.628 99 L HA 0.203 4.543 4.340 -0.000 0.000 0.229 99 L C 0.075 177.031 176.870 0.143 0.000 1.137 99 L CA 0.035 54.924 54.840 0.082 0.000 0.909 99 L CB -0.481 41.541 42.059 -0.060 0.000 1.137 99 L HN 0.157 nan 8.230 nan 0.000 0.470 100 V N -0.842 119.197 119.914 0.209 0.000 2.789 100 V HA 0.217 4.337 4.120 -0.000 0.000 0.311 100 V C -0.913 175.250 176.094 0.115 0.000 1.073 100 V CA -0.865 61.512 62.300 0.128 0.000 0.921 100 V CB 2.831 34.702 31.823 0.081 0.000 1.009 100 V HN -0.058 nan 8.190 nan 0.000 0.426 101 D N 2.910 123.352 120.400 0.070 0.000 2.339 101 D HA 0.276 4.915 4.640 -0.000 0.000 0.256 101 D C 0.592 176.882 176.300 -0.017 0.000 1.214 101 D CA 0.340 54.372 54.000 0.054 0.000 0.877 101 D CB 0.916 41.749 40.800 0.056 0.000 1.111 101 D HN 0.426 nan 8.370 nan 0.000 0.478 102 L N 2.506 123.702 121.223 -0.044 0.000 2.575 102 L HA 0.090 4.430 4.340 -0.000 0.000 0.228 102 L C 2.051 178.891 176.870 -0.050 0.000 1.075 102 L CA 0.462 55.229 54.840 -0.121 0.000 0.867 102 L CB 0.067 41.960 42.059 -0.276 0.000 1.097 102 L HN 0.480 nan 8.230 nan 0.000 0.485 103 T N -3.553 111.022 114.554 0.035 0.000 3.014 103 T HA 0.379 4.729 4.350 -0.000 0.000 0.250 103 T C 1.300 176.013 174.700 0.021 0.000 1.060 103 T CA 0.447 62.589 62.100 0.070 0.000 1.040 103 T CB 0.531 69.544 68.868 0.241 0.000 0.971 103 T HN 0.365 nan 8.240 nan 0.000 0.497 104 G N 3.091 111.916 108.800 0.042 0.000 2.574 104 G HA2 -0.352 3.607 3.960 -0.000 0.000 0.286 104 G HA3 -0.352 3.607 3.960 -0.000 0.000 0.286 104 G C 0.491 175.454 174.900 0.104 0.000 1.212 104 G CA 0.392 45.521 45.100 0.049 0.000 0.979 104 G HN 0.816 nan 8.290 nan 0.000 0.557 105 E N -0.092 120.156 120.200 0.081 0.000 2.463 105 E HA 0.369 4.719 4.350 -0.000 0.000 0.193 105 E C 1.147 177.727 176.600 -0.034 0.000 1.041 105 E CA -0.316 56.118 56.400 0.057 0.000 0.879 105 E CB 0.274 30.032 29.700 0.096 0.000 0.997 105 E HN 0.416 nan 8.360 nan 0.000 0.478 106 L N 3.236 124.476 121.223 0.029 0.000 2.389 106 L HA 0.215 4.555 4.340 -0.000 0.000 0.265 106 L C -0.280 176.694 176.870 0.174 0.000 1.167 106 L CA -0.619 54.271 54.840 0.083 0.000 1.045 106 L CB 0.546 42.652 42.059 0.078 0.000 1.351 106 L HN 0.124 nan 8.230 nan 0.000 0.419 107 V N -0.209 119.754 119.914 0.083 0.000 2.994 107 V HA 0.878 4.998 4.120 -0.000 0.000 0.318 107 V C 0.838 176.976 176.094 0.073 0.000 1.085 107 V CA 0.064 62.428 62.300 0.107 0.000 0.998 107 V CB 1.429 33.300 31.823 0.080 0.000 1.063 107 V HN 0.734 nan 8.190 nan 0.000 0.447 108 G N 0.324 109.162 108.800 0.063 0.000 2.160 108 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.244 108 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.244 108 G C 0.110 174.998 174.900 -0.020 0.000 1.022 108 G CA 0.117 45.231 45.100 0.023 0.000 0.741 108 G HN 1.151 nan 8.290 nan 0.000 0.508 109 C N -0.177 119.090 119.300 -0.055 0.000 2.345 109 C HA 0.834 5.294 4.460 -0.000 0.000 0.370 109 C C 0.961 175.812 174.990 -0.232 0.000 1.209 109 C CA -0.215 58.716 59.018 -0.145 0.000 2.133 109 C CB 1.921 29.527 27.740 -0.223 0.000 2.293 109 C HN 0.499 nan 8.230 nan 0.000 0.544 110 S N 1.671 117.235 115.700 -0.227 0.000 2.060 110 S HA 0.271 4.741 4.470 -0.000 0.000 0.156 110 S C -2.745 171.759 174.600 -0.160 0.000 1.690 110 S CA -0.423 57.657 58.200 -0.200 0.000 1.238 110 S CB 0.064 63.149 63.200 -0.191 0.000 1.150 110 S HN 0.583 nan 8.310 nan 0.000 0.437 111 P HA -0.057 nan 4.420 nan 0.000 0.260 111 P C 0.200 177.431 177.300 -0.115 0.000 1.172 111 P CA 0.107 62.971 63.100 -0.393 0.000 0.760 111 P CB 0.360 31.472 31.700 -0.979 0.000 0.773 112 V N 5.680 125.558 119.914 -0.060 0.000 2.557 112 V HA -0.057 4.063 4.120 -0.000 0.000 0.301 112 V C 1.189 177.274 176.094 -0.015 0.000 1.026 112 V CA 0.708 62.950 62.300 -0.096 0.000 1.137 112 V CB 0.826 32.480 31.823 -0.282 0.000 0.917 112 V HN 0.421 nan 8.190 nan 0.000 0.484 113 V N 6.204 126.128 119.914 0.016 0.000 3.263 113 V HA 0.673 4.793 4.120 -0.000 0.000 0.248 113 V C 0.718 176.821 176.094 0.015 0.000 1.145 113 V CA 1.192 63.504 62.300 0.019 0.000 1.107 113 V CB 0.262 32.086 31.823 0.002 0.000 0.797 113 V HN 1.371 nan 8.190 nan 0.000 0.467 114 A N -0.422 122.425 122.820 0.045 0.000 2.490 114 A HA 0.669 4.989 4.320 -0.000 0.000 0.292 114 A C -1.200 176.464 177.584 0.132 0.000 1.047 114 A CA -0.347 51.725 52.037 0.057 0.000 0.632 114 A CB 1.062 20.070 19.000 0.013 0.000 1.323 114 A HN 0.228 nan 8.150 nan 0.000 0.448 115 E N -0.305 119.982 120.200 0.144 0.000 2.292 115 E HA 0.706 5.056 4.350 -0.000 0.000 0.272 115 E C -2.085 174.688 176.600 0.289 0.000 0.881 115 E CA -0.439 56.078 56.400 0.195 0.000 0.754 115 E CB 1.709 31.450 29.700 0.067 0.000 1.201 115 E HN 0.999 nan 8.360 nan 0.000 0.425 116 F N 2.325 122.372 119.950 0.161 0.000 2.650 116 F HA 0.455 4.982 4.527 -0.000 0.000 0.310 116 F C 0.452 176.336 175.800 0.139 0.000 1.112 116 F CA 0.318 58.379 58.000 0.101 0.000 0.986 116 F CB 1.932 40.942 39.000 0.017 0.000 1.285 116 F HN 0.614 nan 8.300 nan 0.000 0.440 117 G N 2.629 110.947 108.800 -0.803 0.000 2.269 117 G HA2 0.115 4.075 3.960 -0.000 0.000 0.277 117 G HA3 0.115 4.075 3.960 -0.000 0.000 0.277 117 G C 1.179 175.891 174.900 -0.313 0.000 1.008 117 G CA 1.186 45.947 45.100 -0.565 0.000 0.774 117 G HN 2.426 nan 8.290 nan 0.000 0.511 118 G N -2.014 106.622 108.800 -0.273 0.000 2.141 118 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.242 118 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.242 118 G C 0.042 174.639 174.900 -0.505 0.000 0.982 118 G CA 0.721 45.609 45.100 -0.353 0.000 0.662 118 G HN 1.333 nan 8.290 nan 0.000 0.527 119 H N -0.290 118.714 119.070 -0.110 0.000 2.637 119 H HA 0.496 5.052 4.556 -0.000 0.000 0.363 119 H C 0.306 175.555 175.328 -0.131 0.000 1.131 119 H CA -0.665 55.241 56.048 -0.235 0.000 1.183 119 H CB 1.284 30.681 29.762 -0.608 0.000 1.637 119 H HN 0.223 nan 8.280 nan 0.000 0.531 120 R N 1.914 122.362 120.500 -0.086 0.000 2.349 120 R HA 0.313 4.653 4.340 -0.000 0.000 0.299 120 R C -0.851 175.361 176.300 -0.147 0.000 1.027 120 R CA -0.413 55.604 56.100 -0.139 0.000 0.958 120 R CB 0.877 30.896 30.300 -0.469 0.000 1.047 120 R HN 0.467 nan 8.270 nan 0.000 0.468 121 Y N 0.207 120.543 120.300 0.060 0.000 2.429 121 Y HA 0.456 5.006 4.550 -0.000 0.000 0.342 121 Y C 0.343 176.333 175.900 0.149 0.000 1.004 121 Y CA -0.763 57.424 58.100 0.146 0.000 1.075 121 Y CB 2.056 40.566 38.460 0.083 0.000 1.214 121 Y HN 0.624 nan 8.280 nan 0.000 0.455 122 A N 1.629 124.641 122.820 0.322 0.000 2.279 122 A HA 0.628 4.948 4.320 -0.000 0.000 0.303 122 A C 0.107 177.746 177.584 0.091 0.000 1.108 122 A CA -0.430 51.736 52.037 0.216 0.000 0.830 122 A CB 0.225 19.294 19.000 0.115 0.000 1.106 122 A HN 0.778 nan 8.150 nan 0.000 0.493 123 S N 0.323 116.031 115.700 0.014 0.000 2.652 123 S HA 0.819 5.289 4.470 -0.000 0.000 0.267 123 S C 0.725 175.306 174.600 -0.032 0.000 1.201 123 S CA 0.181 58.368 58.200 -0.021 0.000 0.996 123 S CB 0.626 63.788 63.200 -0.064 0.000 1.054 123 S HN 2.700 nan 8.310 nan 0.000 0.561 124 G N -0.029 108.759 108.800 -0.019 0.000 2.472 124 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.205 124 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.205 124 G C -0.697 174.200 174.900 -0.004 0.000 1.270 124 G CA -0.209 44.884 45.100 -0.011 0.000 0.974 124 G HN 1.119 nan 8.290 nan 0.000 0.542 125 M N 0.268 119.864 119.600 -0.007 0.000 2.300 125 M HA 0.686 5.165 4.480 -0.000 0.000 0.348 125 M C -0.658 175.636 176.300 -0.009 0.000 1.151 125 M CA -0.812 54.484 55.300 -0.007 0.000 1.046 125 M CB 1.700 34.298 32.600 -0.003 0.000 1.647 125 M HN 0.618 nan 8.290 nan 0.000 0.451 126 V N 6.653 126.560 119.914 -0.012 0.000 2.407 126 V HA 0.449 4.569 4.120 -0.000 0.000 0.291 126 V C -0.295 175.791 176.094 -0.013 0.000 1.018 126 V CA -0.602 61.691 62.300 -0.013 0.000 0.842 126 V CB 1.435 33.246 31.823 -0.020 0.000 0.996 126 V HN 0.791 nan 8.190 nan 0.000 0.426 127 I N 4.894 125.464 120.570 0.000 0.000 2.331 127 I HA 0.392 4.561 4.170 -0.000 0.000 0.292 127 I C -0.433 175.696 176.117 0.019 0.000 0.998 127 I CA -0.634 60.675 61.300 0.013 0.000 1.267 127 I CB 1.933 39.949 38.000 0.026 0.000 1.386 127 I HN 0.287 nan 8.210 nan 0.000 0.476 128 V N 6.124 126.047 119.914 0.015 0.000 2.328 128 V HA 0.439 4.559 4.120 -0.000 0.000 0.278 128 V C 0.134 176.295 176.094 0.112 0.000 1.021 128 V CA -0.040 62.280 62.300 0.034 0.000 0.838 128 V CB 1.221 32.996 31.823 -0.081 0.000 0.999 128 V HN 0.889 nan 8.190 nan 0.000 0.447 129 T N 2.875 117.537 114.554 0.180 0.000 2.587 129 T HA 0.882 5.232 4.350 -0.000 0.000 0.282 129 T C -0.291 174.513 174.700 0.174 0.000 1.018 129 T CA 0.290 62.487 62.100 0.162 0.000 1.120 129 T CB 1.613 70.536 68.868 0.092 0.000 1.538 129 T HN 1.658 nan 8.240 nan 0.000 0.480 130 G N 1.044 109.894 108.800 0.084 0.000 2.406 130 G HA2 0.228 4.188 3.960 -0.000 0.000 0.680 130 G HA3 0.228 4.188 3.960 -0.000 0.000 0.680 130 G C -1.521 173.379 174.900 0.001 0.000 1.338 130 G CA -0.426 44.685 45.100 0.019 0.000 0.941 130 G HN 0.641 nan 8.290 nan 0.000 0.633 131 K N 0.423 120.805 120.400 -0.030 0.000 2.358 131 K HA 0.732 5.052 4.320 -0.000 0.000 0.260 131 K C 0.481 177.049 176.600 -0.053 0.000 0.956 131 K CA 0.187 56.459 56.287 -0.025 0.000 0.834 131 K CB 1.284 33.774 32.500 -0.017 0.000 1.102 131 K HN 1.918 nan 8.250 nan 0.000 0.431 132 G N 1.992 110.764 108.800 -0.046 0.000 2.336 132 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.286 132 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.286 132 G C -0.422 174.455 174.900 -0.039 0.000 1.269 132 G CA -0.646 44.416 45.100 -0.062 0.000 0.873 132 G HN 0.502 nan 8.290 nan 0.000 0.494 133 N N 0.161 118.835 118.700 -0.043 0.000 2.290 133 N HA 0.038 4.778 4.740 -0.000 0.000 0.179 133 N C 1.151 176.682 175.510 0.034 0.000 1.016 133 N CA 0.824 53.872 53.050 -0.004 0.000 0.871 133 N CB -0.134 38.352 38.487 -0.002 0.000 0.987 133 N HN 0.374 nan 8.380 nan 0.000 0.431 134 S N 0.692 116.383 115.700 -0.014 0.000 2.546 134 S HA 0.201 4.671 4.470 -0.000 0.000 0.290 134 S C 0.815 175.567 174.600 0.253 0.000 1.262 134 S CA -0.411 57.841 58.200 0.086 0.000 1.083 134 S CB 0.461 63.514 63.200 -0.244 0.000 0.859 134 S HN 0.293 nan 8.310 nan 0.000 0.495 135 G N 2.609 111.623 108.800 0.357 0.000 2.403 135 G HA2 0.297 4.257 3.960 -0.000 0.000 0.259 135 G HA3 0.297 4.257 3.960 -0.000 0.000 0.259 135 G C 0.486 175.604 174.900 0.363 0.000 1.244 135 G CA -0.629 44.658 45.100 0.313 0.000 0.849 135 G HN 0.587 nan 8.290 nan 0.000 0.532 136 K N 1.100 121.661 120.400 0.269 0.000 2.116 136 K HA 0.006 4.326 4.320 -0.000 0.000 0.203 136 K C 2.745 179.376 176.600 0.050 0.000 1.052 136 K CA 1.274 57.656 56.287 0.160 0.000 0.952 136 K CB -0.319 32.267 32.500 0.144 0.000 0.729 136 K HN 0.469 nan 8.250 nan 0.000 0.446 137 T N 1.513 116.132 114.554 0.109 0.000 2.684 137 T HA -0.091 4.259 4.350 -0.000 0.000 0.267 137 T C -1.034 173.769 174.700 0.172 0.000 1.036 137 T CA 1.479 63.664 62.100 0.141 0.000 1.148 137 T CB -0.870 68.105 68.868 0.178 0.000 0.863 137 T HN 0.128 nan 8.240 nan 0.000 0.436 138 P HA 0.009 nan 4.420 nan 0.000 0.218 138 P C 1.665 178.954 177.300 -0.019 0.000 1.149 138 P CA 0.445 63.634 63.100 0.148 0.000 0.817 138 P CB -0.110 31.756 31.700 0.278 0.000 0.785 139 L N 0.447 121.581 121.223 -0.147 0.000 2.027 139 L HA -0.090 4.250 4.340 -0.000 0.000 0.206 139 L C 2.106 178.749 176.870 -0.379 0.000 1.074 139 L CA 2.105 56.697 54.840 -0.413 0.000 0.745 139 L CB -1.218 40.324 42.059 -0.861 0.000 0.898 139 L HN -0.057 nan 8.230 nan 0.000 0.433 140 V N -2.752 116.979 119.914 -0.304 0.000 2.407 140 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 140 V C 2.528 178.362 176.094 -0.433 0.000 1.055 140 V CA 1.524 63.615 62.300 -0.348 0.000 1.049 140 V CB -1.245 30.400 31.823 -0.296 0.000 0.662 140 V HN 0.453 nan 8.190 nan 0.000 0.455 141 H N 0.887 119.811 119.070 -0.244 0.000 2.395 141 H HA 0.161 4.717 4.556 -0.000 0.000 0.299 141 H C 2.503 177.597 175.328 -0.389 0.000 1.070 141 H CA 1.801 57.678 56.048 -0.284 0.000 1.356 141 H CB -0.113 29.620 29.762 -0.048 0.000 1.401 141 H HN 0.583 nan 8.280 nan 0.000 0.524 142 A N 0.898 123.596 122.820 -0.203 0.000 1.930 142 A HA -0.098 4.221 4.320 -0.000 0.000 0.217 142 A C 2.429 179.766 177.584 -0.412 0.000 1.175 142 A CA 0.899 52.782 52.037 -0.258 0.000 0.627 142 A CB -0.564 18.298 19.000 -0.229 0.000 0.815 142 A HN 0.258 nan 8.150 nan 0.000 0.443 143 L N -0.027 120.920 121.223 -0.459 0.000 2.156 143 L HA 0.067 4.407 4.340 -0.000 0.000 0.208 143 L C 2.359 178.879 176.870 -0.584 0.000 1.095 143 L CA 1.889 56.413 54.840 -0.526 0.000 0.770 143 L CB -0.896 40.888 42.059 -0.459 0.000 0.914 143 L HN 0.305 nan 8.230 nan 0.000 0.439 144 G N -1.247 107.138 108.800 -0.691 0.000 2.421 144 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.216 144 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.216 144 G C 1.508 175.939 174.900 -0.782 0.000 1.171 144 G CA 0.630 45.188 45.100 -0.904 0.000 0.775 144 G HN 0.398 nan 8.290 nan 0.000 0.543 145 E N 1.122 120.897 120.200 -0.708 0.000 2.072 145 E HA -0.057 4.293 4.350 -0.000 0.000 0.191 145 E C 2.819 179.246 176.600 -0.290 0.000 0.985 145 E CA 1.156 57.421 56.400 -0.225 0.000 0.801 145 E CB -0.347 29.312 29.700 -0.068 0.000 0.750 145 E HN 0.266 nan 8.360 nan 0.000 0.452 146 A N 1.362 123.872 122.820 -0.517 0.000 1.877 146 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 146 A C 2.445 179.659 177.584 -0.616 0.000 1.186 146 A CA 1.282 52.823 52.037 -0.827 0.000 0.620 146 A CB -0.698 17.349 19.000 -1.589 0.000 0.822 146 A HN 0.306 nan 8.150 nan 0.000 0.443 147 L N -0.783 120.122 121.223 -0.531 0.000 2.217 147 L HA -0.042 4.298 4.340 -0.000 0.000 0.211 147 L C 2.719 179.468 176.870 -0.202 0.000 1.107 147 L CA 0.742 55.375 54.840 -0.346 0.000 0.783 147 L CB -0.791 41.053 42.059 -0.358 0.000 0.919 147 L HN 0.501 nan 8.230 nan 0.000 0.442 148 G N -0.317 108.374 108.800 -0.182 0.000 2.422 148 G HA2 0.065 4.025 3.960 -0.000 0.000 0.218 148 G HA3 0.065 4.025 3.960 -0.000 0.000 0.218 148 G C 1.296 176.167 174.900 -0.048 0.000 1.146 148 G CA 0.860 45.915 45.100 -0.074 0.000 0.769 148 G HN 0.516 nan 8.290 nan 0.000 0.547 149 G N 0.560 109.326 108.800 -0.057 0.000 2.677 149 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.321 149 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.321 149 G C 1.272 176.180 174.900 0.013 0.000 1.181 149 G CA 1.052 46.147 45.100 -0.007 0.000 0.965 149 G HN 0.527 nan 8.290 nan 0.000 0.548 150 K N 1.415 121.826 120.400 0.018 0.000 2.305 150 K HA 0.123 4.443 4.320 -0.000 0.000 0.199 150 K C 0.094 176.706 176.600 0.021 0.000 1.047 150 K CA 0.864 57.164 56.287 0.023 0.000 0.976 150 K CB 0.040 32.556 32.500 0.027 0.000 0.765 150 K HN 0.477 nan 8.250 nan 0.000 0.474 151 D N 1.080 121.489 120.400 0.016 0.000 2.268 151 D HA 0.167 4.807 4.640 -0.000 0.000 0.249 151 D C -0.205 176.106 176.300 0.018 0.000 1.008 151 D CA -0.301 53.711 54.000 0.020 0.000 0.939 151 D CB 1.294 42.105 40.800 0.019 0.000 1.170 151 D HN -0.150 nan 8.370 nan 0.000 0.468 152 K N 0.317 120.717 120.400 -0.000 0.000 2.168 152 K HA 0.249 4.569 4.320 -0.000 0.000 0.258 152 K C -0.347 176.227 176.600 -0.044 0.000 1.010 152 K CA -0.496 55.759 56.287 -0.052 0.000 0.929 152 K CB 0.605 33.027 32.500 -0.130 0.000 0.998 152 K HN 0.433 nan 8.250 nan 0.000 0.479 153 Y N -1.492 118.731 120.300 -0.128 0.000 2.457 153 Y HA 0.658 5.208 4.550 -0.000 0.000 0.333 153 Y C -0.589 175.180 175.900 -0.217 0.000 1.119 153 Y CA -1.468 56.533 58.100 -0.165 0.000 1.143 153 Y CB 0.996 39.368 38.460 -0.148 0.000 1.230 153 Y HN 0.481 nan 8.280 nan 0.000 0.469 154 A N 1.711 124.432 122.820 -0.164 0.000 2.306 154 A HA 0.673 4.993 4.320 -0.000 0.000 0.314 154 A C -0.567 176.985 177.584 -0.054 0.000 1.164 154 A CA -0.621 51.253 52.037 -0.271 0.000 0.822 154 A CB 0.313 19.093 19.000 -0.367 0.000 1.130 154 A HN 0.805 nan 8.150 nan 0.000 0.496 155 T N 2.075 116.582 114.554 -0.079 0.000 2.786 155 T HA 0.473 4.823 4.350 -0.000 0.000 0.283 155 T C -0.577 174.116 174.700 -0.011 0.000 0.992 155 T CA -0.245 61.864 62.100 0.015 0.000 0.954 155 T CB 1.020 69.941 68.868 0.089 0.000 0.934 155 T HN 0.397 nan 8.240 nan 0.000 0.440 156 V N 5.183 125.109 119.914 0.019 0.000 2.370 156 V HA 0.445 4.565 4.120 -0.000 0.000 0.279 156 V C 0.329 176.480 176.094 0.095 0.000 1.029 156 V CA -0.782 61.549 62.300 0.051 0.000 0.870 156 V CB 1.056 32.925 31.823 0.076 0.000 0.984 156 V HN 0.697 nan 8.190 nan 0.000 0.451 157 R N 4.076 124.584 120.500 0.014 0.000 2.346 157 R HA 0.670 5.010 4.340 -0.000 0.000 0.311 157 R C -1.319 175.062 176.300 0.135 0.000 0.983 157 R CA -0.464 55.573 56.100 -0.105 0.000 0.880 157 R CB 1.856 31.719 30.300 -0.727 0.000 1.100 157 R HN 0.588 nan 8.270 nan 0.000 0.453 158 F N 0.178 120.184 119.950 0.092 0.000 2.615 158 F HA 0.364 4.891 4.527 -0.000 0.000 0.312 158 F C 0.300 176.150 175.800 0.083 0.000 1.119 158 F CA -0.394 57.608 58.000 0.004 0.000 0.979 158 F CB 1.963 40.655 39.000 -0.514 0.000 1.266 158 F HN 0.716 nan 8.300 nan 0.000 0.444 159 G N 3.264 111.619 108.800 -0.743 0.000 2.356 159 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.296 159 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.296 159 G C -0.520 174.156 174.900 -0.375 0.000 1.022 159 G CA 0.675 45.341 45.100 -0.725 0.000 0.961 159 G HN 0.731 nan 8.290 nan 0.000 0.510 160 E N -0.375 119.614 120.200 -0.351 0.000 2.266 160 E HA 0.572 4.921 4.350 -0.000 0.000 0.268 160 E C -2.004 174.319 176.600 -0.462 0.000 0.879 160 E CA -2.301 53.784 56.400 -0.525 0.000 0.762 160 E CB 1.929 31.058 29.700 -0.951 0.000 1.199 160 E HN -0.008 nan 8.360 nan 0.000 0.422 161 P HA 0.114 nan 4.420 nan 0.000 0.228 161 P C -0.923 176.267 177.300 -0.183 0.000 1.748 161 P CA -0.029 62.955 63.100 -0.193 0.000 0.909 161 P CB -0.117 31.502 31.700 -0.135 0.000 1.882 162 L N 0.331 121.407 121.223 -0.245 0.000 2.301 162 L HA 0.390 4.730 4.340 -0.000 0.000 0.264 162 L C 0.802 177.717 176.870 0.075 0.000 1.016 162 L CA -1.134 53.637 54.840 -0.116 0.000 0.821 162 L CB 1.559 43.497 42.059 -0.201 0.000 1.346 162 L HN 0.027 nan 8.230 nan 0.000 0.429 163 S N -0.366 115.396 115.700 0.104 0.000 2.560 163 S HA 0.407 4.877 4.470 -0.000 0.000 0.284 163 S C 1.041 175.748 174.600 0.179 0.000 1.327 163 S CA 0.207 58.476 58.200 0.114 0.000 1.055 163 S CB 0.534 63.774 63.200 0.067 0.000 0.868 163 S HN 1.476 nan 8.310 nan 0.000 0.506 164 G N 1.262 110.136 108.800 0.124 0.000 2.168 164 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.263 164 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.263 164 G C -0.150 174.798 174.900 0.080 0.000 0.977 164 G CA 0.463 45.612 45.100 0.082 0.000 0.659 164 G HN 0.840 nan 8.290 nan 0.000 0.533 165 Y N 0.909 121.221 120.300 0.020 0.000 2.359 165 Y HA 0.399 4.949 4.550 -0.000 0.000 0.334 165 Y C 0.895 176.820 175.900 0.042 0.000 1.058 165 Y CA -0.193 57.923 58.100 0.028 0.000 1.244 165 Y CB 0.748 39.203 38.460 -0.009 0.000 1.187 165 Y HN 0.305 nan 8.280 nan 0.000 0.510 166 N N 1.064 119.866 118.700 0.169 0.000 2.518 166 N HA 0.053 4.793 4.740 -0.000 0.000 0.266 166 N C 0.367 176.030 175.510 0.256 0.000 1.196 166 N CA 0.320 53.492 53.050 0.205 0.000 0.947 166 N CB 0.823 39.441 38.487 0.220 0.000 1.098 166 N HN 0.674 nan 8.380 nan 0.000 0.450 167 T N -1.614 113.063 114.554 0.205 0.000 3.111 167 T HA 0.151 4.501 4.350 -0.000 0.000 0.284 167 T C -0.230 174.672 174.700 0.335 0.000 0.983 167 T CA -0.537 61.623 62.100 0.100 0.000 0.900 167 T CB -0.198 68.659 68.868 -0.020 0.000 1.132 167 T HN 0.453 nan 8.240 nan 0.000 0.531 168 D N 0.777 121.417 120.400 0.400 0.000 2.317 168 D HA 0.229 4.869 4.640 -0.000 0.000 0.234 168 D C 0.456 177.004 176.300 0.413 0.000 1.112 168 D CA -0.813 53.402 54.000 0.358 0.000 0.840 168 D CB 0.959 41.893 40.800 0.223 0.000 1.078 168 D HN 0.059 nan 8.370 nan 0.000 0.486 169 F N 4.930 125.055 119.950 0.292 0.000 2.120 169 F HA -0.267 4.260 4.527 -0.000 0.000 0.300 169 F C 1.663 177.528 175.800 0.109 0.000 1.095 169 F CA 1.515 59.598 58.000 0.139 0.000 1.249 169 F CB 0.087 39.193 39.000 0.176 0.000 0.995 169 F HN 0.383 nan 8.300 nan 0.000 0.480 170 N N 0.079 118.918 118.700 0.231 0.000 2.244 170 N HA -0.130 4.610 4.740 -0.000 0.000 0.183 170 N C 1.983 177.498 175.510 0.007 0.000 1.016 170 N CA 1.438 54.556 53.050 0.113 0.000 0.866 170 N CB -0.579 38.020 38.487 0.186 0.000 0.980 170 N HN 0.252 nan 8.380 nan 0.000 0.430 171 V N 0.781 120.722 119.914 0.045 0.000 2.548 171 V HA -0.140 3.980 4.120 -0.000 0.000 0.249 171 V C 1.926 178.000 176.094 -0.034 0.000 1.055 171 V CA 0.847 63.166 62.300 0.032 0.000 1.065 171 V CB -0.612 31.264 31.823 0.088 0.000 0.681 171 V HN 0.132 nan 8.190 nan 0.000 0.462 172 F N 1.845 121.594 119.950 -0.335 0.000 2.102 172 F HA -0.185 4.342 4.527 -0.000 0.000 0.298 172 F C 2.309 177.795 175.800 -0.523 0.000 1.105 172 F CA 2.165 59.827 58.000 -0.564 0.000 1.239 172 F CB -0.588 37.688 39.000 -1.208 0.000 0.991 172 F HN 0.120 nan 8.300 nan 0.000 0.474 173 V N -1.965 117.516 119.914 -0.722 0.000 2.626 173 V HA -0.182 3.938 4.120 -0.000 0.000 0.252 173 V C 2.167 178.020 176.094 -0.401 0.000 1.067 173 V CA 2.141 64.041 62.300 -0.666 0.000 1.081 173 V CB -0.909 30.643 31.823 -0.452 0.000 0.686 173 V HN 0.430 nan 8.190 nan 0.000 0.468 174 D N 0.749 121.008 120.400 -0.235 0.000 2.097 174 D HA -0.200 4.439 4.640 -0.000 0.000 0.197 174 D C 1.737 177.893 176.300 -0.241 0.000 0.984 174 D CA 1.737 55.672 54.000 -0.108 0.000 0.826 174 D CB -0.017 40.799 40.800 0.026 0.000 0.973 174 D HN 0.483 nan 8.370 nan 0.000 0.460 175 D N 0.449 120.713 120.400 -0.227 0.000 2.144 175 D HA -0.102 4.538 4.640 -0.000 0.000 0.199 175 D C 2.280 178.410 176.300 -0.283 0.000 0.984 175 D CA 0.452 54.332 54.000 -0.201 0.000 0.834 175 D CB -0.185 40.542 40.800 -0.122 0.000 0.955 175 D HN 0.394 nan 8.370 nan 0.000 0.465 176 I N 1.075 121.381 120.570 -0.439 0.000 2.202 176 I HA -0.224 3.946 4.170 -0.000 0.000 0.242 176 I C 2.511 178.402 176.117 -0.376 0.000 1.091 176 I CA 0.891 61.932 61.300 -0.433 0.000 1.368 176 I CB -0.233 37.394 38.000 -0.623 0.000 1.058 176 I HN -0.083 nan 8.210 nan 0.000 0.410 177 A N 1.012 123.535 122.820 -0.495 0.000 1.883 177 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 177 A C 2.444 179.715 177.584 -0.522 0.000 1.186 177 A CA 2.059 53.720 52.037 -0.627 0.000 0.624 177 A CB -0.727 17.595 19.000 -1.130 0.000 0.822 177 A HN 0.380 nan 8.150 nan 0.000 0.444 178 R N -0.379 119.833 120.500 -0.481 0.000 2.081 178 R HA -0.098 4.242 4.340 -0.000 0.000 0.235 178 R C 2.273 178.510 176.300 -0.104 0.000 1.131 178 R CA 1.570 57.509 56.100 -0.268 0.000 0.960 178 R CB -0.459 29.733 30.300 -0.179 0.000 0.856 178 R HN 0.422 nan 8.270 nan 0.000 0.436 179 A N 0.999 123.773 122.820 -0.076 0.000 1.877 179 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 179 A C 2.238 179.877 177.584 0.092 0.000 1.186 179 A CA 1.713 53.788 52.037 0.063 0.000 0.620 179 A CB -0.457 18.541 19.000 -0.004 0.000 0.822 179 A HN 0.393 nan 8.150 nan 0.000 0.443 180 M N -0.913 118.703 119.600 0.026 0.000 2.296 180 M HA -0.006 4.474 4.480 -0.000 0.000 0.265 180 M C 1.897 178.341 176.300 0.240 0.000 1.064 180 M CA 0.997 56.382 55.300 0.141 0.000 1.109 180 M CB -0.357 32.308 32.600 0.108 0.000 1.396 180 M HN 0.351 nan 8.290 nan 0.000 0.430 181 L N -0.555 120.744 121.223 0.127 0.000 2.240 181 L HA -0.143 4.197 4.340 -0.000 0.000 0.211 181 L C 1.918 178.818 176.870 0.051 0.000 1.106 181 L CA 1.064 55.989 54.840 0.141 0.000 0.793 181 L CB -0.100 41.983 42.059 0.039 0.000 0.927 181 L HN 0.376 nan 8.230 nan 0.000 0.446 182 Q N -2.183 117.607 119.800 -0.018 0.000 2.214 182 Q HA 0.210 4.550 4.340 -0.000 0.000 0.229 182 Q C -0.382 175.326 176.000 -0.488 0.000 0.835 182 Q CA 0.034 55.687 55.803 -0.250 0.000 0.953 182 Q CB 1.120 29.618 28.738 -0.399 0.000 1.131 182 Q HN 0.414 nan 8.270 nan 0.000 0.501 183 H N -1.087 118.103 119.070 0.200 0.000 2.895 183 H HA 0.303 4.859 4.556 -0.000 0.000 0.373 183 H C 0.008 175.240 175.328 -0.160 0.000 1.174 183 H CA -0.544 55.547 56.048 0.072 0.000 1.144 183 H CB 1.873 31.630 29.762 -0.008 0.000 1.793 183 H HN -0.079 nan 8.280 nan 0.000 0.551 184 R N 0.833 121.017 120.500 -0.526 0.000 2.100 184 R HA 0.122 4.462 4.340 -0.000 0.000 0.220 184 R C -0.188 175.900 176.300 -0.353 0.000 1.091 184 R CA 0.635 56.147 56.100 -0.981 0.000 0.986 184 R CB 0.487 30.075 30.300 -1.188 0.000 0.888 184 R HN 0.226 nan 8.270 nan 0.000 0.444 185 V N 2.313 122.118 119.914 -0.182 0.000 2.378 185 V HA 0.385 4.505 4.120 -0.000 0.000 0.288 185 V C -0.468 175.608 176.094 -0.030 0.000 1.016 185 V CA -0.573 61.664 62.300 -0.106 0.000 0.840 185 V CB 1.661 33.423 31.823 -0.102 0.000 0.994 185 V HN 0.103 nan 8.190 nan 0.000 0.431 186 I N 4.679 125.224 120.570 -0.042 0.000 2.545 186 I HA 0.598 4.768 4.170 -0.000 0.000 0.292 186 I C -0.742 175.347 176.117 -0.047 0.000 1.040 186 I CA -0.989 60.301 61.300 -0.017 0.000 1.068 186 I CB 2.446 40.438 38.000 -0.013 0.000 1.251 186 I HN 0.247 nan 8.210 nan 0.000 0.424 187 V N 6.681 126.581 119.914 -0.024 0.000 2.448 187 V HA 0.470 4.590 4.120 -0.000 0.000 0.295 187 V C -0.199 175.878 176.094 -0.027 0.000 1.025 187 V CA -0.449 61.800 62.300 -0.085 0.000 0.859 187 V CB 2.115 33.831 31.823 -0.178 0.000 0.988 187 V HN 0.469 nan 8.190 nan 0.000 0.431 188 I N 3.953 124.521 120.570 -0.003 0.000 2.354 188 I HA 0.340 4.510 4.170 -0.000 0.000 0.286 188 I C -0.660 175.515 176.117 0.097 0.000 1.007 188 I CA -0.338 61.022 61.300 0.100 0.000 1.167 188 I CB 1.590 39.690 38.000 0.167 0.000 1.320 188 I HN 0.522 nan 8.210 nan 0.000 0.458 189 D N 5.917 126.396 120.400 0.132 0.000 2.396 189 D HA 0.257 4.897 4.640 -0.000 0.000 0.225 189 D C -0.346 176.075 176.300 0.202 0.000 1.121 189 D CA 0.470 54.560 54.000 0.150 0.000 0.853 189 D CB 0.821 41.747 40.800 0.209 0.000 1.043 189 D HN 0.501 nan 8.370 nan 0.000 0.500 190 S N 3.337 119.120 115.700 0.139 0.000 3.225 190 S HA -0.133 4.337 4.470 -0.000 0.000 0.812 190 S C 0.421 175.100 174.600 0.132 0.000 0.610 190 S CA -0.431 57.831 58.200 0.104 0.000 1.518 190 S CB -1.114 62.117 63.200 0.053 0.000 1.023 190 S HN 0.602 nan 8.310 nan 0.000 0.891 191 L N 3.315 124.615 121.223 0.128 0.000 2.611 191 L HA 0.169 4.508 4.340 -0.000 0.000 0.229 191 L C 1.488 178.439 176.870 0.134 0.000 1.137 191 L CA 0.204 55.144 54.840 0.167 0.000 0.901 191 L CB -0.164 41.985 42.059 0.149 0.000 1.098 191 L HN 0.647 nan 8.230 nan 0.000 0.456 192 K N 0.195 120.637 120.400 0.071 0.000 2.188 192 K HA -0.077 4.243 4.320 -0.000 0.000 0.246 192 K C 0.654 177.272 176.600 0.031 0.000 1.026 192 K CA 0.333 56.635 56.287 0.025 0.000 0.871 192 K CB 0.481 32.961 32.500 -0.034 0.000 1.042 192 K HN 0.122 nan 8.250 nan 0.000 0.509 193 N N -1.823 116.882 118.700 0.008 0.000 3.078 193 N HA -0.271 4.469 4.740 -0.000 0.000 0.221 193 N C 0.239 175.833 175.510 0.139 0.000 0.163 193 N CA 1.688 54.758 53.050 0.034 0.000 3.866 193 N CB -1.631 36.817 38.487 -0.064 0.000 1.005 193 N HN 0.472 nan 8.380 nan 0.000 0.246 194 V N 3.231 123.300 119.914 0.257 0.000 3.096 194 V HA 0.381 4.501 4.120 -0.000 0.000 0.306 194 V C 1.383 177.579 176.094 0.170 0.000 1.088 194 V CA 0.158 62.618 62.300 0.266 0.000 1.129 194 V CB -0.101 31.970 31.823 0.413 0.000 1.014 194 V HN 0.398 nan 8.190 nan 0.000 0.486 208 S N 5.792 121.457 115.700 -0.058 0.000 2.584 208 S HA 0.336 4.806 4.470 -0.000 0.000 0.270 208 S C 1.193 175.765 174.600 -0.047 0.000 1.346 208 S CA -0.198 57.949 58.200 -0.090 0.000 1.018 208 S CB 1.231 64.319 63.200 -0.185 0.000 0.899 208 S HN 0.689 nan 8.310 nan 0.000 0.542 209 R N 1.354 121.835 120.500 -0.030 0.000 2.096 209 R HA -0.042 4.298 4.340 -0.000 0.000 0.235 209 R C 2.547 178.896 176.300 0.082 0.000 1.127 209 R CA 1.386 57.513 56.100 0.044 0.000 0.968 209 R CB -1.128 29.189 30.300 0.028 0.000 0.861 209 R HN 0.879 nan 8.270 nan 0.000 0.440 210 G N 0.687 109.472 108.800 -0.026 0.000 2.421 210 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.216 210 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.216 210 G C 1.548 176.457 174.900 0.016 0.000 1.171 210 G CA 0.794 45.903 45.100 0.015 0.000 0.775 210 G HN 0.410 nan 8.290 nan 0.000 0.543 211 A N 0.253 122.906 122.820 -0.280 0.000 1.902 211 A HA 0.032 4.352 4.320 -0.000 0.000 0.217 211 A C 2.193 179.865 177.584 0.146 0.000 1.181 211 A CA 1.643 53.658 52.037 -0.036 0.000 0.623 211 A CB -0.555 18.385 19.000 -0.100 0.000 0.818 211 A HN 0.395 nan 8.150 nan 0.000 0.443 212 F N 1.139 121.093 119.950 0.007 0.000 2.146 212 F HA -0.141 4.386 4.527 -0.000 0.000 0.298 212 F C 1.799 177.633 175.800 0.057 0.000 1.096 212 F CA 1.917 59.936 58.000 0.033 0.000 1.275 212 F CB -0.135 38.872 39.000 0.011 0.000 1.008 212 F HN 0.232 nan 8.300 nan 0.000 0.480 213 D N 0.452 120.926 120.400 0.124 0.000 2.097 213 D HA -0.186 4.454 4.640 -0.000 0.000 0.195 213 D C 2.531 178.828 176.300 -0.005 0.000 0.989 213 D CA 1.036 55.064 54.000 0.047 0.000 0.827 213 D CB -0.696 40.181 40.800 0.127 0.000 0.966 213 D HN 0.238 nan 8.370 nan 0.000 0.456 214 L N 0.999 122.273 121.223 0.085 0.000 2.012 214 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 214 L C 2.292 179.166 176.870 0.006 0.000 1.073 214 L CA 1.331 56.218 54.840 0.078 0.000 0.748 214 L CB -0.839 41.361 42.059 0.235 0.000 0.891 214 L HN 0.073 nan 8.230 nan 0.000 0.431 215 L N 0.343 121.557 121.223 -0.016 0.000 2.079 215 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 215 L C 2.589 179.376 176.870 -0.137 0.000 1.081 215 L CA 2.321 57.122 54.840 -0.066 0.000 0.752 215 L CB -0.639 41.366 42.059 -0.089 0.000 0.896 215 L HN 0.529 nan 8.230 nan 0.000 0.433 216 S N -3.118 112.444 115.700 -0.231 0.000 2.556 216 S HA 0.097 4.567 4.470 -0.000 0.000 0.216 216 S C 1.169 175.711 174.600 -0.097 0.000 0.970 216 S CA 0.165 58.245 58.200 -0.200 0.000 0.912 216 S CB -0.138 62.864 63.200 -0.329 0.000 0.790 216 S HN 0.441 nan 8.310 nan 0.000 0.504 217 D N 1.466 121.824 120.400 -0.070 0.000 2.525 217 D HA 0.257 4.897 4.640 -0.000 0.000 0.248 217 D C 1.715 177.997 176.300 -0.029 0.000 1.000 217 D CA 0.077 54.056 54.000 -0.035 0.000 0.923 217 D CB -0.313 40.467 40.800 -0.033 0.000 1.101 217 D HN 0.320 nan 8.370 nan 0.000 0.493 218 I N 1.530 122.075 120.570 -0.041 0.000 2.185 218 I HA -0.250 3.920 4.170 -0.000 0.000 0.246 218 I C 2.097 178.212 176.117 -0.004 0.000 1.088 218 I CA 1.730 63.007 61.300 -0.039 0.000 1.347 218 I CB -0.042 37.931 38.000 -0.046 0.000 1.041 218 I HN 0.010 nan 8.210 nan 0.000 0.415 219 G N -0.206 108.593 108.800 -0.001 0.000 2.421 219 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.216 219 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.216 219 G C 1.719 176.640 174.900 0.035 0.000 1.171 219 G CA 0.711 45.817 45.100 0.009 0.000 0.775 219 G HN 0.567 nan 8.290 nan 0.000 0.543 220 A N 0.408 123.256 122.820 0.046 0.000 1.930 220 A HA 0.108 4.427 4.320 -0.000 0.000 0.217 220 A C 2.460 180.149 177.584 0.174 0.000 1.175 220 A CA 1.667 53.758 52.037 0.089 0.000 0.627 220 A CB -0.320 18.731 19.000 0.086 0.000 0.815 220 A HN 0.386 nan 8.150 nan 0.000 0.443 221 M N -0.450 119.247 119.600 0.162 0.000 2.067 221 M HA -0.155 4.325 4.480 -0.000 0.000 0.260 221 M C 2.572 179.137 176.300 0.442 0.000 1.069 221 M CA 1.620 57.096 55.300 0.292 0.000 1.117 221 M CB -0.438 32.153 32.600 -0.015 0.000 1.334 221 M HN 0.461 nan 8.290 nan 0.000 0.407 222 A N 0.316 123.269 122.820 0.221 0.000 1.877 222 A HA -0.067 4.253 4.320 -0.000 0.000 0.216 222 A C 2.364 180.030 177.584 0.136 0.000 1.186 222 A CA 1.978 54.125 52.037 0.184 0.000 0.620 222 A CB -1.067 17.983 19.000 0.084 0.000 0.822 222 A HN 0.509 nan 8.150 nan 0.000 0.443 223 A N -0.731 122.131 122.820 0.070 0.000 1.972 223 A HA -0.054 4.266 4.320 -0.000 0.000 0.219 223 A C 2.413 179.963 177.584 -0.056 0.000 1.169 223 A CA 2.028 54.037 52.037 -0.047 0.000 0.635 223 A CB -0.750 18.211 19.000 -0.065 0.000 0.810 223 A HN 0.445 nan 8.150 nan 0.000 0.446 224 S N -0.923 114.852 115.700 0.124 0.000 2.383 224 S HA -0.117 4.353 4.470 -0.000 0.000 0.227 224 S C 2.087 176.805 174.600 0.196 0.000 1.026 224 S CA 1.548 59.863 58.200 0.192 0.000 0.981 224 S CB -0.226 63.111 63.200 0.228 0.000 0.818 224 S HN 0.656 nan 8.310 nan 0.000 0.472 225 R N 0.851 121.429 120.500 0.131 0.000 2.119 225 R HA 0.097 4.437 4.340 -0.000 0.000 0.222 225 R C 1.311 177.805 176.300 0.323 0.000 1.088 225 R CA 1.383 57.533 56.100 0.084 0.000 0.984 225 R CB -0.411 30.015 30.300 0.209 0.000 0.884 225 R HN 0.398 nan 8.270 nan 0.000 0.447 226 G N -0.887 108.045 108.800 0.221 0.000 2.144 226 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.218 226 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.218 226 G C 0.209 175.253 174.900 0.241 0.000 0.988 226 G CA 0.100 45.312 45.100 0.186 0.000 0.659 226 G HN 0.591 nan 8.290 nan 0.000 0.522 227 C N -0.872 118.560 119.300 0.220 0.000 2.349 227 C HA 0.915 5.375 4.460 -0.000 0.000 0.361 227 C C 0.713 175.715 174.990 0.020 0.000 1.189 227 C CA -0.928 58.135 59.018 0.076 0.000 2.155 227 C CB 1.793 29.616 27.740 0.139 0.000 2.336 227 C HN 1.032 nan 8.230 nan 0.000 0.540 228 V N 2.199 122.091 119.914 -0.037 0.000 2.495 228 V HA 0.662 4.782 4.120 -0.000 0.000 0.298 228 V C -0.606 175.463 176.094 -0.041 0.000 1.031 228 V CA -0.231 62.049 62.300 -0.034 0.000 0.871 228 V CB 1.760 33.553 31.823 -0.050 0.000 0.988 228 V HN 0.907 nan 8.190 nan 0.000 0.432 229 V N 8.407 128.304 119.914 -0.028 0.000 2.328 229 V HA 0.475 4.595 4.120 -0.000 0.000 0.278 229 V C 0.013 176.079 176.094 -0.046 0.000 1.021 229 V CA -0.333 61.946 62.300 -0.034 0.000 0.838 229 V CB 1.362 33.173 31.823 -0.020 0.000 0.999 229 V HN 0.719 nan 8.190 nan 0.000 0.447 230 I N 4.939 125.463 120.570 -0.077 0.000 2.307 230 I HA 0.618 4.788 4.170 -0.000 0.000 0.287 230 I C 0.493 176.564 176.117 -0.077 0.000 1.054 230 I CA -0.104 61.135 61.300 -0.102 0.000 1.218 230 I CB 1.133 39.024 38.000 -0.181 0.000 1.398 230 I HN 0.635 nan 8.210 nan 0.000 0.475 231 A N 4.931 127.730 122.820 -0.034 0.000 2.318 231 A HA 0.692 5.012 4.320 -0.000 0.000 0.324 231 A C 0.130 177.720 177.584 0.010 0.000 1.170 231 A CA -0.546 51.496 52.037 0.009 0.000 0.810 231 A CB 1.008 20.042 19.000 0.056 0.000 1.198 231 A HN 0.682 nan 8.150 nan 0.000 0.484 232 S N 1.508 117.221 115.700 0.021 0.000 2.562 232 S HA 0.661 5.131 4.470 -0.000 0.000 0.275 232 S C -0.609 174.027 174.600 0.061 0.000 1.281 232 S CA -0.459 57.760 58.200 0.032 0.000 1.045 232 S CB 1.148 64.367 63.200 0.032 0.000 0.962 232 S HN 1.455 nan 8.310 nan 0.000 0.503 233 L N 2.360 123.623 121.223 0.067 0.000 2.555 233 L HA 0.551 4.891 4.340 -0.000 0.000 0.264 233 L C -1.673 175.237 176.870 0.066 0.000 0.972 233 L CA -0.442 54.438 54.840 0.067 0.000 0.876 233 L CB 1.333 43.432 42.059 0.066 0.000 1.216 233 L HN 0.766 nan 8.230 nan 0.000 0.415 234 N N 6.366 125.099 118.700 0.055 0.000 2.444 234 N HA 0.477 5.217 4.740 -0.000 0.000 0.271 234 N C -2.181 173.352 175.510 0.037 0.000 1.069 234 N CA -1.179 51.900 53.050 0.049 0.000 0.965 234 N CB 1.157 39.667 38.487 0.038 0.000 1.092 234 N HN 0.441 nan 8.380 nan 0.000 0.476 235 P HA 0.017 nan 4.420 nan 0.000 0.261 235 P C 0.161 177.471 177.300 0.017 0.000 1.650 235 P CA 0.044 63.160 63.100 0.026 0.000 0.846 235 P CB -0.171 31.543 31.700 0.023 0.000 1.758 236 T N -0.015 114.548 114.554 0.016 0.000 2.217 236 T HA -0.209 4.141 4.350 -0.000 0.000 0.206 236 T C 1.015 175.717 174.700 0.005 0.000 1.634 236 T CA 1.450 63.554 62.100 0.007 0.000 1.183 236 T CB -1.042 67.826 68.868 0.002 0.000 0.861 236 T HN 0.362 nan 8.240 nan 0.000 0.392 237 S N 1.623 117.325 115.700 0.004 0.000 2.593 237 S HA -0.043 4.427 4.470 -0.000 0.000 0.300 237 S C 0.626 175.229 174.600 0.005 0.000 1.267 237 S CA -0.076 58.126 58.200 0.003 0.000 1.065 237 S CB -0.372 62.831 63.200 0.004 0.000 0.807 237 S HN 0.448 nan 8.310 nan 0.000 0.499 238 N N 3.103 121.805 118.700 0.003 0.000 2.378 238 N HA 0.047 4.787 4.740 -0.000 0.000 0.243 238 N C -1.018 174.494 175.510 0.004 0.000 1.137 238 N CA -0.168 52.884 53.050 0.003 0.000 0.862 238 N CB 0.200 38.687 38.487 0.000 0.000 1.116 238 N HN 0.608 nan 8.380 nan 0.000 0.499 239 D N 1.487 121.890 120.400 0.005 0.000 2.365 239 D HA -0.030 4.610 4.640 -0.000 0.000 0.237 239 D C 1.218 177.523 176.300 0.009 0.000 1.190 239 D CA -0.498 53.505 54.000 0.006 0.000 0.867 239 D CB 0.574 41.377 40.800 0.005 0.000 1.050 239 D HN 0.217 nan 8.370 nan 0.000 0.491 240 D N 3.671 124.076 120.400 0.007 0.000 2.369 240 D HA -0.307 4.333 4.640 -0.000 0.000 0.213 240 D C 1.194 177.501 176.300 0.013 0.000 0.982 240 D CA 0.927 54.933 54.000 0.009 0.000 0.931 240 D CB 0.023 40.828 40.800 0.007 0.000 0.889 240 D HN 0.680 nan 8.370 nan 0.000 0.487 241 K N 1.212 121.620 120.400 0.013 0.000 2.262 241 K HA -0.018 4.302 4.320 -0.000 0.000 0.200 241 K C 2.435 179.049 176.600 0.023 0.000 1.049 241 K CA 0.800 57.097 56.287 0.016 0.000 0.979 241 K CB -0.318 32.189 32.500 0.012 0.000 0.773 241 K HN 0.408 nan 8.250 nan 0.000 0.474 242 I N -2.416 118.168 120.570 0.023 0.000 4.035 242 I HA 0.110 4.280 4.170 -0.000 0.000 0.321 242 I C 1.379 177.514 176.117 0.029 0.000 1.289 242 I CA -0.258 61.060 61.300 0.030 0.000 1.236 242 I CB 0.509 38.526 38.000 0.028 0.000 1.076 242 I HN -0.193 nan 8.210 nan 0.000 0.418 243 V N 1.693 121.620 119.914 0.023 0.000 2.626 243 V HA -0.163 3.957 4.120 -0.000 0.000 0.252 243 V C 2.494 178.602 176.094 0.023 0.000 1.067 243 V CA 2.030 64.343 62.300 0.020 0.000 1.081 243 V CB -0.692 31.139 31.823 0.014 0.000 0.686 243 V HN 0.427 nan 8.190 nan 0.000 0.468 244 E N -0.067 120.147 120.200 0.025 0.000 2.299 244 E HA -0.062 4.288 4.350 -0.000 0.000 0.193 244 E C 1.742 178.363 176.600 0.036 0.000 0.998 244 E CA 0.299 56.716 56.400 0.027 0.000 0.851 244 E CB -0.079 29.637 29.700 0.025 0.000 0.795 244 E HN 0.435 nan 8.360 nan 0.000 0.492 245 L N -0.563 120.685 121.223 0.042 0.000 2.313 245 L HA 0.025 4.365 4.340 -0.000 0.000 0.214 245 L C 1.659 178.559 176.870 0.050 0.000 1.119 245 L CA 1.050 55.923 54.840 0.055 0.000 0.809 245 L CB -0.043 42.055 42.059 0.064 0.000 0.933 245 L HN 0.024 nan 8.230 nan 0.000 0.449 246 V N -0.570 119.369 119.914 0.041 0.000 2.446 246 V HA -0.152 3.968 4.120 -0.000 0.000 0.244 246 V C 2.391 178.505 176.094 0.033 0.000 1.039 246 V CA 1.461 63.784 62.300 0.039 0.000 1.045 246 V CB -0.505 31.340 31.823 0.036 0.000 0.681 246 V HN 0.391 nan 8.190 nan 0.000 0.459 247 K N -0.045 120.372 120.400 0.028 0.000 2.288 247 K HA -0.171 4.149 4.320 -0.000 0.000 0.201 247 K C 2.068 178.682 176.600 0.023 0.000 1.048 247 K CA 1.188 57.488 56.287 0.023 0.000 0.956 247 K CB 0.049 32.560 32.500 0.019 0.000 0.746 247 K HN 0.371 nan 8.250 nan 0.000 0.461 248 E N 1.365 121.582 120.200 0.028 0.000 2.060 248 E HA -0.035 4.315 4.350 -0.000 0.000 0.189 248 E C 1.829 178.443 176.600 0.022 0.000 0.974 248 E CA 1.236 57.653 56.400 0.029 0.000 0.808 248 E CB -0.140 29.585 29.700 0.042 0.000 0.768 248 E HN 0.187 nan 8.360 nan 0.000 0.453 249 A N 0.150 122.986 122.820 0.026 0.000 1.883 249 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 249 A C 2.441 180.033 177.584 0.014 0.000 1.186 249 A CA 2.162 54.210 52.037 0.018 0.000 0.624 249 A CB -0.872 18.147 19.000 0.031 0.000 0.822 249 A HN 0.307 nan 8.150 nan 0.000 0.444 250 S N -1.006 114.706 115.700 0.020 0.000 2.368 250 S HA -0.138 4.332 4.470 -0.000 0.000 0.224 250 S C 2.093 176.697 174.600 0.007 0.000 1.029 250 S CA 1.300 59.509 58.200 0.016 0.000 0.988 250 S CB -0.312 62.900 63.200 0.021 0.000 0.838 250 S HN 0.658 nan 8.310 nan 0.000 0.462 251 R N 0.956 121.461 120.500 0.008 0.000 2.062 251 R HA 0.011 4.351 4.340 -0.000 0.000 0.231 251 R C 1.758 178.057 176.300 -0.002 0.000 1.136 251 R CA 1.741 57.843 56.100 0.003 0.000 0.948 251 R CB -0.204 30.101 30.300 0.007 0.000 0.845 251 R HN 0.297 nan 8.270 nan 0.000 0.430 252 S N 0.102 115.803 115.700 0.001 0.000 2.502 252 S HA 0.164 4.634 4.470 -0.000 0.000 0.215 252 S C 0.784 175.378 174.600 -0.010 0.000 1.009 252 S CA -0.203 57.996 58.200 -0.002 0.000 0.908 252 S CB 0.434 63.637 63.200 0.005 0.000 0.801 252 S HN 0.374 nan 8.310 nan 0.000 0.505 253 N N 1.395 120.087 118.700 -0.013 0.000 2.236 253 N HA 0.217 4.956 4.740 -0.000 0.000 0.196 253 N C -0.499 175.002 175.510 -0.015 0.000 1.114 253 N CA 0.146 53.183 53.050 -0.021 0.000 0.859 253 N CB 0.699 39.166 38.487 -0.033 0.000 0.982 253 N HN 0.132 nan 8.380 nan 0.000 0.493 254 S N -0.500 115.192 115.700 -0.012 0.000 2.509 254 S HA 0.304 4.774 4.470 -0.000 0.000 0.297 254 S C 1.091 175.676 174.600 -0.024 0.000 1.118 254 S CA -0.537 57.655 58.200 -0.013 0.000 1.074 254 S CB 2.406 65.602 63.200 -0.007 0.000 1.038 254 S HN 0.054 nan 8.310 nan 0.000 0.498 255 T N 1.748 116.285 114.554 -0.029 0.000 2.978 255 T HA 0.130 4.479 4.350 -0.000 0.000 0.262 255 T C 0.477 175.143 174.700 -0.057 0.000 1.063 255 T CA 0.658 62.730 62.100 -0.048 0.000 1.140 255 T CB 0.113 68.953 68.868 -0.048 0.000 0.886 255 T HN 0.490 nan 8.240 nan 0.000 0.470 256 S N -0.174 115.505 115.700 -0.035 0.000 2.588 256 S HA 0.707 5.177 4.470 -0.000 0.000 0.275 256 S C -1.511 173.079 174.600 -0.017 0.000 1.130 256 S CA -0.775 57.406 58.200 -0.032 0.000 0.855 256 S CB 2.277 65.473 63.200 -0.006 0.000 1.116 256 S HN 0.211 nan 8.310 nan 0.000 0.472 257 L N 2.069 123.280 121.223 -0.018 0.000 2.408 257 L HA 0.745 5.085 4.340 -0.000 0.000 0.268 257 L C -1.695 175.180 176.870 0.007 0.000 0.986 257 L CA -0.717 54.122 54.840 -0.001 0.000 0.820 257 L CB 1.816 43.873 42.059 -0.002 0.000 1.303 257 L HN 0.473 nan 8.230 nan 0.000 0.411 258 V N 5.506 125.444 119.914 0.040 0.000 2.409 258 V HA 0.446 4.566 4.120 -0.000 0.000 0.290 258 V C -0.219 176.004 176.094 0.215 0.000 1.017 258 V CA -0.444 61.907 62.300 0.086 0.000 0.841 258 V CB 1.623 33.454 31.823 0.012 0.000 1.003 258 V HN 0.583 nan 8.190 nan 0.000 0.426 259 I N 2.300 123.010 120.570 0.233 0.000 2.569 259 I HA 0.836 5.005 4.170 -0.000 0.000 0.296 259 I C 0.391 176.578 176.117 0.116 0.000 1.028 259 I CA -0.504 60.921 61.300 0.208 0.000 1.082 259 I CB 2.447 40.486 38.000 0.065 0.000 1.264 259 I HN 0.557 nan 8.210 nan 0.000 0.429 260 S N 3.170 118.747 115.700 -0.204 0.000 2.593 260 S HA 0.544 5.014 4.470 -0.000 0.000 0.269 260 S C 0.327 174.696 174.600 -0.385 0.000 1.334 260 S CA 0.025 57.765 58.200 -0.767 0.000 1.015 260 S CB 1.137 63.722 63.200 -1.025 0.000 0.912 260 S HN 0.916 nan 8.310 nan 0.000 0.541 261 T N -1.954 112.363 114.554 -0.395 0.000 2.804 261 T HA 0.465 4.815 4.350 -0.000 0.000 0.272 261 T C 0.073 174.656 174.700 -0.195 0.000 0.986 261 T CA -0.257 61.714 62.100 -0.216 0.000 0.999 261 T CB 0.620 69.397 68.868 -0.152 0.000 1.307 261 T HN 0.578 nan 8.240 nan 0.000 0.586 262 D N -0.466 119.860 120.400 -0.123 0.000 2.349 262 D HA 0.114 4.754 4.640 -0.000 0.000 0.224 262 D C 0.381 176.630 176.300 -0.086 0.000 1.029 262 D CA -0.062 53.881 54.000 -0.096 0.000 0.879 262 D CB -0.477 40.285 40.800 -0.063 0.000 0.906 262 D HN 0.306 nan 8.370 nan 0.000 0.528 263 V N 1.745 121.601 119.914 -0.097 0.000 2.394 263 V HA 0.103 4.223 4.120 -0.000 0.000 0.282 263 V C 0.050 176.088 176.094 -0.093 0.000 1.031 263 V CA -1.004 61.255 62.300 -0.069 0.000 0.881 263 V CB 1.454 33.250 31.823 -0.044 0.000 0.982 263 V HN 0.018 nan 8.190 nan 0.000 0.451 264 D N 4.038 124.405 120.400 -0.055 0.000 2.487 264 D HA 0.244 4.884 4.640 -0.000 0.000 0.243 264 D C 1.271 177.560 176.300 -0.020 0.000 1.154 264 D CA 1.698 55.674 54.000 -0.040 0.000 0.876 264 D CB 1.194 42.001 40.800 0.012 0.000 1.161 264 D HN 0.997 nan 8.370 nan 0.000 0.478 265 G N 2.712 111.494 108.800 -0.031 0.000 2.205 265 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.261 265 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.261 265 G C 0.375 175.314 174.900 0.065 0.000 0.980 265 G CA 0.452 45.582 45.100 0.050 0.000 0.632 265 G HN 0.596 nan 8.290 nan 0.000 0.533 266 E N -0.351 119.793 120.200 -0.094 0.000 2.216 266 E HA 0.559 4.909 4.350 -0.000 0.000 0.279 266 E C -0.612 175.851 176.600 -0.227 0.000 0.997 266 E CA -1.045 55.332 56.400 -0.039 0.000 0.817 266 E CB 0.653 30.329 29.700 -0.038 0.000 1.096 266 E HN 0.290 nan 8.360 nan 0.000 0.393 267 W N 1.825 123.107 121.300 -0.029 0.000 2.950 267 W HA 0.345 5.005 4.660 -0.000 0.000 0.340 267 W C -0.557 175.924 176.519 -0.062 0.000 1.139 267 W CA -0.640 56.680 57.345 -0.041 0.000 1.188 267 W CB 1.600 31.032 29.460 -0.045 0.000 1.426 267 W HN 0.407 nan 8.180 nan 0.000 0.531 268 Q N 1.223 121.114 119.800 0.152 0.000 2.316 268 Q HA 0.640 4.980 4.340 -0.000 0.000 0.264 268 Q C -1.384 174.593 176.000 -0.039 0.000 0.987 268 Q CA -0.592 55.217 55.803 0.011 0.000 0.852 268 Q CB 1.934 30.665 28.738 -0.011 0.000 1.287 268 Q HN 0.379 nan 8.270 nan 0.000 0.448 269 V N 5.176 124.953 119.914 -0.228 0.000 2.370 269 V HA 0.381 4.501 4.120 -0.000 0.000 0.283 269 V C -0.679 175.270 176.094 -0.241 0.000 1.023 269 V CA -0.745 61.383 62.300 -0.285 0.000 0.857 269 V CB 1.299 32.753 31.823 -0.616 0.000 0.985 269 V HN 0.645 nan 8.190 nan 0.000 0.443 270 L N 4.780 125.928 121.223 -0.125 0.000 2.325 270 L HA 0.628 4.968 4.340 -0.000 0.000 0.281 270 L C 0.118 176.931 176.870 -0.094 0.000 1.004 270 L CA 0.107 54.889 54.840 -0.097 0.000 0.823 270 L CB 1.469 43.492 42.059 -0.061 0.000 1.236 270 L HN 0.796 nan 8.230 nan 0.000 0.415 271 T N 2.914 117.398 114.554 -0.118 0.000 2.861 271 T HA 0.545 4.895 4.350 -0.000 0.000 0.287 271 T C -0.161 174.407 174.700 -0.220 0.000 1.003 271 T CA -0.783 61.226 62.100 -0.152 0.000 0.977 271 T CB 1.405 70.179 68.868 -0.157 0.000 0.996 271 T HN 0.574 nan 8.240 nan 0.000 0.448 272 R N 3.265 123.639 120.500 -0.211 0.000 2.210 272 R HA 0.290 4.630 4.340 -0.000 0.000 0.338 272 R C 1.559 177.631 176.300 -0.380 0.000 1.062 272 R CA -0.073 55.891 56.100 -0.227 0.000 0.902 272 R CB 0.651 30.864 30.300 -0.144 0.000 1.050 272 R HN 0.909 nan 8.270 nan 0.000 0.461 273 T N -0.773 113.484 114.554 -0.495 0.000 3.113 273 T HA 0.199 4.549 4.350 -0.000 0.000 0.256 273 T C 0.902 175.347 174.700 -0.425 0.000 1.131 273 T CA 0.290 61.915 62.100 -0.791 0.000 1.074 273 T CB 0.321 68.659 68.868 -0.885 0.000 0.944 273 T HN 0.707 nan 8.240 nan 0.000 0.516 274 G N 0.411 109.066 108.800 -0.242 0.000 2.352 274 G HA2 0.232 4.192 3.960 -0.000 0.000 0.302 274 G HA3 0.232 4.192 3.960 -0.000 0.000 0.302 274 G C -1.654 173.202 174.900 -0.074 0.000 1.370 274 G CA -0.985 44.034 45.100 -0.135 0.000 0.918 274 G HN 0.290 nan 8.290 nan 0.000 0.610 275 E N 0.159 120.334 120.200 -0.041 0.000 2.491 275 E HA 0.367 4.717 4.350 -0.000 0.000 0.250 275 E C 1.497 178.102 176.600 0.009 0.000 1.061 275 E CA 1.365 57.760 56.400 -0.008 0.000 0.942 275 E CB -0.288 29.418 29.700 0.010 0.000 0.957 275 E HN 2.205 nan 8.360 nan 0.000 0.480 276 G N 3.583 112.394 108.800 0.019 0.000 2.189 276 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.267 276 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.267 276 G C 0.019 174.938 174.900 0.031 0.000 0.975 276 G CA 0.427 45.550 45.100 0.039 0.000 0.644 276 G HN 0.425 nan 8.290 nan 0.000 0.537 277 L N 0.140 121.369 121.223 0.010 0.000 2.469 277 L HA 0.515 4.855 4.340 -0.000 0.000 0.253 277 L C 1.187 178.055 176.870 -0.002 0.000 1.143 277 L CA -0.503 54.351 54.840 0.023 0.000 0.804 277 L CB 0.284 42.351 42.059 0.013 0.000 1.214 277 L HN 0.340 nan 8.230 nan 0.000 0.476 278 Q N 0.386 120.196 119.800 0.017 0.000 2.373 278 Q HA 0.221 4.561 4.340 -0.000 0.000 0.255 278 Q C -0.251 175.713 176.000 -0.059 0.000 0.980 278 Q CA -0.084 55.718 55.803 -0.002 0.000 0.882 278 Q CB 0.705 29.464 28.738 0.035 0.000 1.249 278 Q HN 0.278 nan 8.270 nan 0.000 0.438 279 R N 3.055 123.522 120.500 -0.055 0.000 2.221 279 R HA 0.307 4.647 4.340 -0.000 0.000 0.327 279 R C -0.925 175.336 176.300 -0.065 0.000 1.033 279 R CA -0.200 55.850 56.100 -0.084 0.000 0.887 279 R CB 0.295 30.557 30.300 -0.062 0.000 1.057 279 R HN 0.550 nan 8.270 nan 0.000 0.455 280 L N 2.243 123.411 121.223 -0.092 0.000 2.387 280 L HA 0.536 4.876 4.340 -0.000 0.000 0.266 280 L C 0.338 177.184 176.870 -0.039 0.000 1.059 280 L CA -0.728 54.089 54.840 -0.039 0.000 0.801 280 L CB 1.902 43.951 42.059 -0.016 0.000 1.223 280 L HN 0.625 nan 8.230 nan 0.000 0.456 281 T N 0.274 114.826 114.554 -0.005 0.000 2.956 281 T HA 0.519 4.869 4.350 -0.000 0.000 0.312 281 T C -1.343 173.365 174.700 0.012 0.000 1.151 281 T CA -0.504 61.572 62.100 -0.041 0.000 1.024 281 T CB 0.932 69.777 68.868 -0.039 0.000 1.140 281 T HN 0.869 nan 8.240 nan 0.000 0.473 282 H N 0.621 119.615 119.070 -0.126 0.000 3.017 282 H HA 0.621 5.177 4.556 -0.000 0.000 0.346 282 H C -1.499 173.769 175.328 -0.101 0.000 1.286 282 H CA -0.747 55.200 56.048 -0.167 0.000 1.120 282 H CB 1.328 30.790 29.762 -0.499 0.000 1.860 282 H HN 0.538 nan 8.280 nan 0.000 0.542 283 T N 1.690 116.289 114.554 0.075 0.000 2.945 283 T HA 0.487 4.837 4.350 -0.000 0.000 0.286 283 T C -0.546 174.265 174.700 0.186 0.000 1.025 283 T CA -0.660 61.484 62.100 0.074 0.000 1.039 283 T CB 1.253 70.172 68.868 0.085 0.000 1.068 283 T HN 0.256 nan 8.240 nan 0.000 0.497 284 L N 2.703 124.030 121.223 0.174 0.000 2.386 284 L HA 0.497 4.837 4.340 -0.000 0.000 0.271 284 L C -0.623 176.359 176.870 0.186 0.000 0.993 284 L CA -0.595 54.371 54.840 0.211 0.000 0.819 284 L CB 2.102 44.283 42.059 0.202 0.000 1.294 284 L HN 0.487 nan 8.230 nan 0.000 0.414 285 Q N 1.766 121.648 119.800 0.137 0.000 2.309 285 Q HA 0.813 5.153 4.340 -0.000 0.000 0.264 285 Q C -0.335 175.560 176.000 -0.174 0.000 1.008 285 Q CA -0.499 55.351 55.803 0.078 0.000 0.853 285 Q CB 2.361 31.209 28.738 0.183 0.000 1.314 285 Q HN 0.754 nan 8.270 nan 0.000 0.448 286 T N -2.168 112.251 114.554 -0.225 0.000 2.864 286 T HA 0.867 5.217 4.350 -0.000 0.000 0.299 286 T C -0.598 173.906 174.700 -0.327 0.000 1.166 286 T CA -0.738 61.099 62.100 -0.439 0.000 1.007 286 T CB 1.754 70.502 68.868 -0.200 0.000 1.219 286 T HN 0.598 nan 8.240 nan 0.000 0.506 287 S N 0.026 115.545 115.700 -0.302 0.000 2.547 287 S HA 0.635 5.105 4.470 -0.000 0.000 0.270 287 S C -1.830 172.696 174.600 -0.123 0.000 1.150 287 S CA -1.026 57.129 58.200 -0.074 0.000 0.850 287 S CB 0.705 64.023 63.200 0.197 0.000 1.118 287 S HN 0.724 nan 8.310 nan 0.000 0.461 288 Y N 0.965 121.310 120.300 0.074 0.000 2.320 288 Y HA 0.679 5.229 4.550 -0.000 0.000 0.324 288 Y C 1.289 177.220 175.900 0.051 0.000 1.190 288 Y CA 0.752 58.887 58.100 0.058 0.000 1.215 288 Y CB 1.438 39.929 38.460 0.051 0.000 1.221 288 Y HN 1.097 nan 8.280 nan 0.000 0.486 289 G N 0.836 109.769 108.800 0.222 0.000 3.194 289 G HA2 0.254 4.214 3.960 -0.000 0.000 0.160 289 G HA3 0.254 4.214 3.960 -0.000 0.000 0.160 289 G C -0.991 173.954 174.900 0.075 0.000 1.267 289 G CA -0.632 44.540 45.100 0.120 0.000 0.962 289 G HN 0.542 nan 8.290 nan 0.000 0.612 290 E N -0.488 119.714 120.200 0.002 0.000 2.313 290 E HA 0.276 4.626 4.350 -0.000 0.000 0.272 290 E C -0.243 176.311 176.600 -0.076 0.000 1.038 290 E CA -0.489 55.826 56.400 -0.142 0.000 0.863 290 E CB 0.206 29.738 29.700 -0.281 0.000 1.060 290 E HN 0.544 nan 8.360 nan 0.000 0.402 291 H N 2.051 121.137 119.070 0.027 0.000 2.820 291 H HA -0.168 4.388 4.556 -0.000 0.000 0.295 291 H C 0.067 175.411 175.328 0.027 0.000 1.187 291 H CA 0.884 56.941 56.048 0.014 0.000 1.144 291 H CB -2.042 27.728 29.762 0.013 0.000 1.354 291 H HN 0.580 nan 8.280 nan 0.000 0.395 292 S N -2.778 112.987 115.700 0.109 0.000 3.476 292 S HA -0.176 4.294 4.470 -0.000 0.000 0.309 292 S C 0.750 175.536 174.600 0.309 0.000 1.222 292 S CA 0.680 58.959 58.200 0.131 0.000 0.922 292 S CB -1.258 61.953 63.200 0.018 0.000 1.023 292 S HN 0.375 nan 8.310 nan 0.000 0.591 293 V N 2.617 122.674 119.914 0.238 0.000 2.470 293 V HA 0.247 4.367 4.120 -0.000 0.000 0.276 293 V C 0.601 176.799 176.094 0.173 0.000 1.040 293 V CA -0.078 62.326 62.300 0.174 0.000 1.008 293 V CB 1.188 33.083 31.823 0.120 0.000 0.990 293 V HN 0.471 nan 8.190 nan 0.000 0.477 294 L N 5.426 126.692 121.223 0.071 0.000 2.343 294 L HA 0.590 4.930 4.340 -0.000 0.000 0.275 294 L C 0.057 176.869 176.870 -0.096 0.000 1.056 294 L CA 0.334 55.098 54.840 -0.126 0.000 0.804 294 L CB 1.890 43.796 42.059 -0.256 0.000 1.203 294 L HN 0.681 nan 8.230 nan 0.000 0.440 295 T N 5.464 119.948 114.554 -0.118 0.000 2.861 295 T HA 0.530 4.880 4.350 -0.000 0.000 0.287 295 T C -0.053 174.571 174.700 -0.126 0.000 1.003 295 T CA -0.309 61.764 62.100 -0.046 0.000 0.977 295 T CB 1.502 70.413 68.868 0.072 0.000 0.996 295 T HN 0.384 nan 8.240 nan 0.000 0.448 296 I N 4.394 124.946 120.570 -0.031 0.000 2.304 296 I HA 0.251 4.421 4.170 -0.000 0.000 0.291 296 I C 0.366 176.580 176.117 0.162 0.000 1.018 296 I CA -0.917 60.381 61.300 -0.004 0.000 1.260 296 I CB 0.516 38.587 38.000 0.120 0.000 1.390 296 I HN 0.545 nan 8.210 nan 0.000 0.475 297 H N 3.939 123.081 119.070 0.120 0.000 2.771 297 H HA 0.253 4.809 4.556 -0.000 0.000 0.364 297 H C 0.283 175.639 175.328 0.047 0.000 1.133 297 H CA -0.365 55.730 56.048 0.078 0.000 1.423 297 H CB 0.696 30.494 29.762 0.060 0.000 1.425 297 H HN 0.545 nan 8.280 nan 0.000 0.606 298 T N -1.347 113.268 114.554 0.102 0.000 2.881 298 T HA 0.413 4.763 4.350 -0.000 0.000 0.291 298 T C 0.304 174.981 174.700 -0.038 0.000 0.990 298 T CA -0.848 61.215 62.100 -0.061 0.000 0.976 298 T CB 0.996 69.696 68.868 -0.280 0.000 0.970 298 T HN 0.653 nan 8.240 nan 0.000 0.438 307 A N 1.547 124.388 122.820 0.035 0.000 2.351 307 A HA 0.668 4.988 4.320 -0.000 0.000 0.257 307 A C -0.004 177.587 177.584 0.010 0.000 1.087 307 A CA 0.261 52.310 52.037 0.020 0.000 0.798 307 A CB 0.576 19.590 19.000 0.023 0.000 1.033 307 A HN 1.026 nan 8.150 nan 0.000 0.488 308 S N 1.369 117.069 115.700 -0.000 0.000 2.707 308 S HA 0.621 5.091 4.470 -0.000 0.000 0.303 308 S C 0.246 174.843 174.600 -0.005 0.000 1.132 308 S CA -0.091 58.107 58.200 -0.003 0.000 1.046 308 S CB 0.870 64.063 63.200 -0.011 0.000 1.004 308 S HN 1.604 nan 8.310 nan 0.000 0.483 309 G N 1.828 110.627 108.800 -0.001 0.000 2.720 309 G HA2 0.135 4.095 3.960 -0.000 0.000 0.237 309 G HA3 0.135 4.095 3.960 -0.000 0.000 0.237 309 G C 0.577 175.475 174.900 -0.003 0.000 1.239 309 G CA -0.492 44.608 45.100 -0.001 0.000 0.847 309 G HN 0.879 nan 8.290 nan 0.000 0.593 310 K N 0.475 120.874 120.400 -0.002 0.000 2.283 310 K HA -0.035 4.285 4.320 -0.000 0.000 0.202 310 K C 2.587 179.186 176.600 -0.002 0.000 1.048 310 K CA 1.257 57.542 56.287 -0.003 0.000 0.948 310 K CB -0.163 32.337 32.500 -0.000 0.000 0.742 310 K HN 0.484 nan 8.250 nan 0.000 0.458 311 A N 1.136 123.956 122.820 -0.001 0.000 1.872 311 A HA -0.076 4.244 4.320 -0.000 0.000 0.214 311 A C 1.947 179.530 177.584 -0.002 0.000 1.187 311 A CA 1.089 53.126 52.037 -0.001 0.000 0.614 311 A CB -0.424 18.577 19.000 0.000 0.000 0.826 311 A HN 0.289 nan 8.150 nan 0.000 0.442 312 I N -0.557 120.011 120.570 -0.003 0.000 2.454 312 I HA -0.238 3.932 4.170 -0.000 0.000 0.254 312 I C 2.688 178.800 176.117 -0.007 0.000 1.156 312 I CA 1.111 62.408 61.300 -0.005 0.000 1.433 312 I CB -0.342 37.655 38.000 -0.004 0.000 1.082 312 I HN 0.367 nan 8.210 nan 0.000 0.432 313 Q N 0.951 120.747 119.800 -0.008 0.000 2.050 313 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 313 Q C 2.185 178.181 176.000 -0.007 0.000 0.980 313 Q CA 2.108 57.905 55.803 -0.010 0.000 0.840 313 Q CB -0.245 28.487 28.738 -0.011 0.000 0.898 313 Q HN 0.416 nan 8.270 nan 0.000 0.424 314 T N 0.414 114.965 114.554 -0.004 0.000 2.995 314 T HA -0.020 4.330 4.350 -0.000 0.000 0.269 314 T C 1.858 176.556 174.700 -0.003 0.000 1.091 314 T CA 0.772 62.870 62.100 -0.002 0.000 1.128 314 T CB 0.049 68.917 68.868 0.000 0.000 0.891 314 T HN 0.050 nan 8.240 nan 0.000 0.492 315 V N 0.949 120.860 119.914 -0.005 0.000 2.626 315 V HA -0.070 4.050 4.120 -0.000 0.000 0.252 315 V C 2.194 178.283 176.094 -0.009 0.000 1.067 315 V CA 1.073 63.369 62.300 -0.006 0.000 1.081 315 V CB -0.441 31.378 31.823 -0.007 0.000 0.686 315 V HN 0.381 nan 8.190 nan 0.000 0.468 316 I N -0.671 119.893 120.570 -0.009 0.000 2.500 316 I HA -0.063 4.107 4.170 -0.000 0.000 0.252 316 I C 2.343 178.455 176.117 -0.008 0.000 1.142 316 I CA 1.231 62.524 61.300 -0.012 0.000 1.451 316 I CB -0.378 37.615 38.000 -0.012 0.000 1.093 316 I HN 0.102 nan 8.210 nan 0.000 0.430 317 K N 0.879 121.277 120.400 -0.004 0.000 2.057 317 K HA -0.101 4.219 4.320 -0.000 0.000 0.206 317 K C 1.541 178.141 176.600 -0.000 0.000 1.050 317 K CA 1.392 57.679 56.287 0.000 0.000 0.935 317 K CB -0.880 31.622 32.500 0.003 0.000 0.715 317 K HN 0.491 nan 8.250 nan 0.000 0.439 318 N N 0.945 119.643 118.700 -0.003 0.000 2.609 318 N HA -0.120 4.620 4.740 -0.000 0.000 0.190 318 N C 0.744 176.250 175.510 -0.007 0.000 1.157 318 N CA 0.963 54.011 53.050 -0.003 0.000 0.918 318 N CB -0.219 38.266 38.487 -0.004 0.000 0.978 318 N HN 0.093 nan 8.380 nan 0.000 0.448 319 D N 0.870 121.264 120.400 -0.010 0.000 2.117 319 D HA -0.100 4.540 4.640 -0.000 0.000 0.198 319 D C 1.485 177.777 176.300 -0.014 0.000 0.982 319 D CA 1.015 55.004 54.000 -0.018 0.000 0.828 319 D CB -0.057 40.727 40.800 -0.025 0.000 0.967 319 D HN 0.488 nan 8.370 nan 0.000 0.464 320 E N 0.129 120.326 120.200 -0.005 0.000 2.150 320 E HA -0.027 4.323 4.350 -0.000 0.000 0.193 320 E C 1.115 177.717 176.600 0.002 0.000 0.985 320 E CA -0.057 56.345 56.400 0.002 0.000 0.814 320 E CB 0.270 29.977 29.700 0.011 0.000 0.752 320 E HN 0.273 nan 8.360 nan 0.000 0.466 321 L N 0.000 121.224 121.223 0.001 0.000 2.949 321 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 321 L CA 0.000 54.841 54.840 0.002 0.000 0.813 321 L CB 0.000 42.060 42.059 0.001 0.000 0.961 321 L HN 0.000 nan 8.230 nan 0.000 0.502