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 1z9s_1_A DATA FIRST_RESID 9 DATA SEQUENCE SKEYGVTIGE SRIIYPLDAA GVMVSVKNTQ DYPVLIQSRI YDENKEKXXX DATA SEQUENCE XPFVVTPPLF RLDAKQQNSL RIAQAGGVFP RDKESLKWLc VKGIPPXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXDVGV FVQFAINNcI KLLVRPNELK GTPIQFAENL DATA SEQUENCE SWKVDGGKLI AENPSPFYMN IGELTFGGKS IPSHYIPPKS TWAFDLXXXX DATA SEQUENCE XXARNVSWRI INDQGGLDRL YSKNVT 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.606 174.600 0.009 0.000 1.055 9 S CA 0.000 58.215 58.200 0.025 0.000 1.107 9 S CB 0.000 63.212 63.200 0.020 0.000 0.593 10 K N 0.221 120.634 120.400 0.022 0.000 2.267 10 K HA 0.712 5.032 4.320 0.000 0.000 0.246 10 K C -1.115 175.397 176.600 -0.146 0.000 0.954 10 K CA -0.900 55.344 56.287 -0.072 0.000 0.824 10 K CB 1.403 33.908 32.500 0.009 0.000 1.167 10 K HN 0.550 nan 8.250 nan 0.000 0.431 11 E N 1.675 121.682 120.200 -0.322 0.000 2.238 11 E HA 0.387 4.737 4.350 0.000 0.000 0.267 11 E C -1.245 175.099 176.600 -0.427 0.000 0.887 11 E CA -0.613 55.655 56.400 -0.220 0.000 0.769 11 E CB 1.664 31.323 29.700 -0.067 0.000 1.187 11 E HN 0.414 nan 8.360 nan 0.000 0.416 12 Y N -0.717 119.653 120.300 0.116 0.000 2.562 12 Y HA 0.703 5.253 4.550 0.000 0.000 0.345 12 Y C 0.433 176.357 175.900 0.040 0.000 1.045 12 Y CA -1.003 57.176 58.100 0.132 0.000 1.028 12 Y CB 2.942 41.482 38.460 0.132 0.000 1.297 12 Y HN 0.588 nan 8.280 nan 0.000 0.463 13 G N 0.506 109.405 108.800 0.164 0.000 2.752 13 G HA2 0.557 4.517 3.960 0.000 0.000 0.298 13 G HA3 0.557 4.517 3.960 0.000 0.000 0.298 13 G C -2.466 172.459 174.900 0.042 0.000 1.434 13 G CA -0.672 44.472 45.100 0.073 0.000 1.004 13 G HN 0.497 nan 8.290 nan 0.000 0.560 14 V N 0.998 120.937 119.914 0.042 0.000 2.668 14 V HA 0.724 4.845 4.120 0.000 0.000 0.304 14 V C -0.299 175.813 176.094 0.031 0.000 1.071 14 V CA -0.643 61.676 62.300 0.032 0.000 0.894 14 V CB 2.213 34.061 31.823 0.042 0.000 1.008 14 V HN 0.852 nan 8.190 nan 0.000 0.425 15 T N 5.946 120.516 114.554 0.027 0.000 2.824 15 T HA 0.626 4.977 4.350 0.000 0.000 0.282 15 T C -0.611 174.112 174.700 0.038 0.000 0.993 15 T CA -0.354 61.764 62.100 0.029 0.000 0.967 15 T CB 1.157 70.037 68.868 0.020 0.000 0.960 15 T HN 0.302 nan 8.240 nan 0.000 0.441 16 I N 2.649 123.243 120.570 0.040 0.000 2.359 16 I HA 0.311 4.481 4.170 0.000 0.000 0.294 16 I C 1.731 177.868 176.117 0.034 0.000 0.987 16 I CA -0.637 60.690 61.300 0.045 0.000 1.225 16 I CB 0.910 38.940 38.000 0.050 0.000 1.366 16 I HN 0.860 nan 8.210 nan 0.000 0.466 17 G N 5.589 114.408 108.800 0.032 0.000 2.532 17 G HA2 -0.162 3.798 3.960 0.000 0.000 0.222 17 G HA3 -0.162 3.798 3.960 0.000 0.000 0.222 17 G C 0.431 175.340 174.900 0.015 0.000 1.102 17 G CA 0.604 45.717 45.100 0.022 0.000 0.742 17 G HN 0.781 nan 8.290 nan 0.000 0.577 18 E N -1.649 118.560 120.200 0.015 0.000 2.408 18 E HA 0.464 4.814 4.350 0.000 0.000 0.275 18 E C 0.230 176.835 176.600 0.009 0.000 0.935 18 E CA -0.260 56.144 56.400 0.006 0.000 0.775 18 E CB 1.161 30.859 29.700 -0.003 0.000 1.277 18 E HN 0.053 nan 8.360 nan 0.000 0.455 19 S N 0.885 116.588 115.700 0.005 0.000 2.548 19 S HA 0.089 4.559 4.470 0.000 0.000 0.215 19 S C 0.593 175.185 174.600 -0.013 0.000 0.976 19 S CA -0.273 57.933 58.200 0.010 0.000 0.908 19 S CB -0.326 62.884 63.200 0.016 0.000 0.781 19 S HN 0.592 nan 8.310 nan 0.000 0.519 20 R N -0.027 120.451 120.500 -0.036 0.000 2.716 20 R HA 0.568 4.908 4.340 0.000 0.000 0.271 20 R C -2.026 174.229 176.300 -0.075 0.000 1.028 20 R CA -0.908 55.143 56.100 -0.082 0.000 0.883 20 R CB 0.433 30.671 30.300 -0.102 0.000 1.250 20 R HN 0.230 nan 8.270 nan 0.000 0.465 21 I N 2.289 122.793 120.570 -0.109 0.000 2.439 21 I HA 0.317 4.487 4.170 0.000 0.000 0.285 21 I C -0.263 175.805 176.117 -0.082 0.000 1.021 21 I CA -1.158 60.094 61.300 -0.079 0.000 1.091 21 I CB 1.934 39.888 38.000 -0.077 0.000 1.242 21 I HN 0.382 nan 8.210 nan 0.000 0.439 22 I N 6.701 127.241 120.570 -0.050 0.000 2.308 22 I HA 0.126 4.296 4.170 0.000 0.000 0.293 22 I C -0.493 175.612 176.117 -0.020 0.000 1.078 22 I CA -0.317 60.964 61.300 -0.032 0.000 1.292 22 I CB 0.003 37.991 38.000 -0.020 0.000 1.423 22 I HN 0.479 nan 8.210 nan 0.000 0.493 23 Y N 9.087 129.315 120.300 -0.120 0.000 2.353 23 Y HA 0.430 4.981 4.550 0.000 0.000 0.340 23 Y C -2.189 173.683 175.900 -0.047 0.000 0.972 23 Y CA -2.384 55.659 58.100 -0.095 0.000 1.157 23 Y CB 1.467 39.820 38.460 -0.177 0.000 1.157 23 Y HN 0.420 nan 8.280 nan 0.000 0.495 24 P HA -0.008 nan 4.420 nan 0.000 0.270 24 P C -0.715 176.600 177.300 0.025 0.000 1.242 24 P CA -0.225 62.816 63.100 -0.099 0.000 0.768 24 P CB 0.419 32.028 31.700 -0.152 0.000 0.820 25 L N 4.784 126.069 121.223 0.102 0.000 2.678 25 L HA -0.103 4.237 4.340 0.000 0.000 0.285 25 L C 0.727 177.673 176.870 0.127 0.000 1.233 25 L CA 1.490 56.409 54.840 0.131 0.000 0.920 25 L CB -1.004 41.096 42.059 0.069 0.000 1.176 25 L HN 0.534 nan 8.230 nan 0.000 0.495 26 D N 1.148 121.658 120.400 0.183 0.000 2.911 26 D HA -0.195 4.445 4.640 0.000 0.000 0.199 26 D C 0.389 176.757 176.300 0.115 0.000 1.041 26 D CA 1.195 55.276 54.000 0.136 0.000 1.013 26 D CB -1.364 39.487 40.800 0.084 0.000 1.093 26 D HN 0.889 nan 8.370 nan 0.000 0.431 27 A N 0.284 123.165 122.820 0.102 0.000 2.366 27 A HA 0.632 4.952 4.320 0.000 0.000 0.249 27 A C 1.747 179.384 177.584 0.088 0.000 1.084 27 A CA 0.776 52.803 52.037 -0.017 0.000 0.794 27 A CB 0.616 19.457 19.000 -0.266 0.000 1.034 27 A HN 0.245 nan 8.150 nan 0.000 0.491 28 A N 1.081 123.926 122.820 0.043 0.000 1.883 28 A HA 0.403 4.723 4.320 0.000 0.000 0.217 28 A C 1.325 179.004 177.584 0.158 0.000 1.186 28 A CA 2.115 54.200 52.037 0.081 0.000 0.624 28 A CB -0.666 18.355 19.000 0.036 0.000 0.822 28 A HN 2.469 nan 8.150 nan 0.000 0.444 29 G N -3.256 105.610 108.800 0.111 0.000 2.328 29 G HA2 0.531 4.491 3.960 0.000 0.000 0.295 29 G HA3 0.531 4.491 3.960 0.000 0.000 0.295 29 G C -1.103 173.820 174.900 0.039 0.000 1.413 29 G CA 0.009 45.240 45.100 0.217 0.000 0.817 29 G HN 1.427 nan 8.290 nan 0.000 0.546 30 V N -2.731 117.255 119.914 0.120 0.000 3.007 30 V HA 0.900 5.020 4.120 0.000 0.000 0.311 30 V C -0.321 175.806 176.094 0.055 0.000 1.120 30 V CA -1.295 61.017 62.300 0.020 0.000 0.980 30 V CB 2.044 33.852 31.823 -0.025 0.000 1.033 30 V HN 0.834 nan 8.190 nan 0.000 0.429 31 M N 3.000 122.612 119.600 0.019 0.000 2.423 31 M HA 0.786 5.266 4.480 0.000 0.000 0.335 31 M C -0.550 175.760 176.300 0.018 0.000 1.177 31 M CA -0.757 54.554 55.300 0.019 0.000 1.038 31 M CB 1.522 34.123 32.600 0.003 0.000 1.641 31 M HN 0.783 nan 8.290 nan 0.000 0.455 32 V N 2.084 122.012 119.914 0.024 0.000 2.851 32 V HA 0.579 4.699 4.120 0.000 0.000 0.307 32 V C -0.575 175.540 176.094 0.035 0.000 1.129 32 V CA -0.498 61.817 62.300 0.026 0.000 0.932 32 V CB 2.379 34.221 31.823 0.032 0.000 1.024 32 V HN 1.048 nan 8.190 nan 0.000 0.426 33 S N 5.627 121.346 115.700 0.033 0.000 2.586 33 S HA 0.838 5.309 4.470 0.000 0.000 0.274 33 S C -0.708 173.931 174.600 0.064 0.000 1.281 33 S CA -0.555 57.672 58.200 0.044 0.000 1.035 33 S CB 1.685 64.904 63.200 0.031 0.000 0.962 33 S HN 0.933 nan 8.310 nan 0.000 0.512 34 V N 2.281 122.251 119.914 0.093 0.000 2.638 34 V HA 0.599 4.719 4.120 0.000 0.000 0.306 34 V C -0.346 175.804 176.094 0.094 0.000 1.052 34 V CA -0.729 61.636 62.300 0.107 0.000 0.885 34 V CB 1.856 33.784 31.823 0.175 0.000 0.999 34 V HN 1.016 nan 8.190 nan 0.000 0.424 35 K N 3.162 123.597 120.400 0.059 0.000 2.397 35 K HA 0.468 4.788 4.320 0.000 0.000 0.253 35 K C -0.690 175.917 176.600 0.012 0.000 0.932 35 K CA -0.698 55.612 56.287 0.038 0.000 0.795 35 K CB 1.360 33.873 32.500 0.023 0.000 1.159 35 K HN 0.666 nan 8.250 nan 0.000 0.424 36 N N 2.590 121.287 118.700 -0.006 0.000 2.521 36 N HA 0.007 4.747 4.740 0.000 0.000 0.236 36 N C 0.322 175.785 175.510 -0.079 0.000 1.067 36 N CA -0.133 52.885 53.050 -0.053 0.000 0.939 36 N CB 1.083 39.528 38.487 -0.069 0.000 1.201 36 N HN 0.665 nan 8.380 nan 0.000 0.511 37 T N -0.458 114.049 114.554 -0.077 0.000 3.160 37 T HA 0.050 4.400 4.350 0.000 0.000 0.257 37 T C 0.600 175.218 174.700 -0.137 0.000 1.147 37 T CA 0.394 62.447 62.100 -0.079 0.000 1.064 37 T CB -0.013 68.828 68.868 -0.045 0.000 0.949 37 T HN 0.280 nan 8.240 nan 0.000 0.526 38 Q N 1.456 121.105 119.800 -0.252 0.000 2.185 38 Q HA 0.312 4.653 4.340 0.000 0.000 0.225 38 Q C 0.377 176.153 176.000 -0.373 0.000 0.983 38 Q CA -0.603 54.950 55.803 -0.417 0.000 0.950 38 Q CB 0.752 28.937 28.738 -0.922 0.000 1.176 38 Q HN 0.275 nan 8.270 nan 0.000 0.510 39 D N 0.142 120.357 120.400 -0.309 0.000 2.349 39 D HA 0.037 4.678 4.640 0.000 0.000 0.224 39 D C 0.000 176.281 176.300 -0.032 0.000 1.029 39 D CA 0.572 54.507 54.000 -0.108 0.000 0.879 39 D CB 0.050 40.853 40.800 0.004 0.000 0.906 39 D HN 0.383 nan 8.370 nan 0.000 0.528 40 Y N -1.213 119.075 120.300 -0.021 0.000 2.536 40 Y HA 0.623 5.173 4.550 0.000 0.000 0.347 40 Y C -2.878 173.020 175.900 -0.003 0.000 1.000 40 Y CA -3.348 54.744 58.100 -0.013 0.000 1.051 40 Y CB 0.600 39.047 38.460 -0.021 0.000 1.259 40 Y HN -0.325 nan 8.280 nan 0.000 0.468 41 P HA 0.302 nan 4.420 nan 0.000 0.274 41 P C -0.762 176.636 177.300 0.163 0.000 1.231 41 P CA -0.158 63.001 63.100 0.099 0.000 0.790 41 P CB 2.217 33.966 31.700 0.081 0.000 0.951 42 V N -0.225 119.732 119.914 0.072 0.000 3.181 42 V HA 0.553 4.673 4.120 0.000 0.000 0.308 42 V C -0.886 175.188 176.094 -0.034 0.000 1.214 42 V CA -1.263 61.079 62.300 0.070 0.000 1.053 42 V CB 1.879 33.749 31.823 0.078 0.000 1.069 42 V HN 0.291 nan 8.190 nan 0.000 0.441 43 L N 2.785 123.981 121.223 -0.045 0.000 2.275 43 L HA 0.519 4.859 4.340 0.000 0.000 0.288 43 L C -0.694 176.056 176.870 -0.200 0.000 1.046 43 L CA -0.653 54.112 54.840 -0.126 0.000 0.805 43 L CB 1.505 43.530 42.059 -0.058 0.000 1.193 43 L HN 0.503 nan 8.230 nan 0.000 0.426 44 I N 4.057 124.360 120.570 -0.445 0.000 2.312 44 I HA 0.201 4.371 4.170 0.000 0.000 0.291 44 I C 0.099 176.055 176.117 -0.269 0.000 1.031 44 I CA 0.066 61.100 61.300 -0.443 0.000 1.293 44 I CB 1.248 38.734 38.000 -0.857 0.000 1.403 44 I HN 0.686 nan 8.210 nan 0.000 0.484 45 Q N 5.058 124.803 119.800 -0.091 0.000 2.348 45 Q HA 0.409 4.749 4.340 0.000 0.000 0.265 45 Q C -1.162 174.865 176.000 0.044 0.000 0.998 45 Q CA -0.354 55.446 55.803 -0.005 0.000 0.831 45 Q CB 1.279 30.022 28.738 0.009 0.000 1.251 45 Q HN 0.651 nan 8.270 nan 0.000 0.456 46 S N 3.304 119.051 115.700 0.078 0.000 2.437 46 S HA 0.638 5.108 4.470 0.000 0.000 0.305 46 S C -0.787 173.850 174.600 0.061 0.000 1.109 46 S CA -0.687 57.569 58.200 0.093 0.000 1.099 46 S CB 1.196 64.472 63.200 0.126 0.000 1.004 46 S HN 0.540 nan 8.310 nan 0.000 0.475 47 R N 1.631 122.168 120.500 0.061 0.000 2.807 47 R HA 0.613 4.953 4.340 0.000 0.000 0.276 47 R C -1.110 175.139 176.300 -0.085 0.000 0.979 47 R CA -0.557 55.502 56.100 -0.069 0.000 0.928 47 R CB 0.952 31.181 30.300 -0.120 0.000 1.191 47 R HN 0.475 nan 8.270 nan 0.000 0.471 48 I N 3.214 123.637 120.570 -0.245 0.000 2.433 48 I HA 0.388 4.558 4.170 0.000 0.000 0.292 48 I C -0.815 175.141 176.117 -0.269 0.000 1.001 48 I CA -0.704 60.535 61.300 -0.101 0.000 1.119 48 I CB 1.344 39.338 38.000 -0.009 0.000 1.289 48 I HN 0.559 nan 8.210 nan 0.000 0.438 49 Y N 2.950 123.335 120.300 0.141 0.000 2.602 49 Y HA 0.332 4.882 4.550 0.000 0.000 0.342 49 Y C 0.466 176.482 175.900 0.194 0.000 1.029 49 Y CA -1.079 57.110 58.100 0.148 0.000 1.080 49 Y CB 0.973 39.506 38.460 0.123 0.000 1.284 49 Y HN 0.570 nan 8.280 nan 0.000 0.485 50 D N -0.095 120.512 120.400 0.344 0.000 2.393 50 D HA -0.042 4.598 4.640 0.000 0.000 0.246 50 D C 0.840 177.346 176.300 0.344 0.000 1.275 50 D CA -0.234 53.931 54.000 0.275 0.000 0.979 50 D CB 0.495 41.420 40.800 0.208 0.000 1.101 50 D HN 0.827 nan 8.370 nan 0.000 0.505 51 E N -0.844 119.521 120.200 0.275 0.000 2.331 51 E HA -0.191 4.159 4.350 0.000 0.000 0.199 51 E C 0.360 177.177 176.600 0.361 0.000 1.008 51 E CA 0.729 57.319 56.400 0.316 0.000 0.843 51 E CB 0.020 29.853 29.700 0.222 0.000 0.761 51 E HN 0.321 nan 8.360 nan 0.000 0.507 52 N N 0.700 119.555 118.700 0.259 0.000 2.214 52 N HA 0.018 4.758 4.740 0.000 0.000 0.214 52 N C -0.690 174.877 175.510 0.094 0.000 1.132 52 N CA 0.039 53.198 53.050 0.182 0.000 0.856 52 N CB 0.905 39.482 38.487 0.151 0.000 1.020 52 N HN -0.028 nan 8.380 nan 0.000 0.509 53 K N 1.088 121.547 120.400 0.097 0.000 3.372 53 K HA -0.153 4.167 4.320 0.000 0.000 0.272 53 K C -0.847 175.786 176.600 0.055 0.000 1.037 53 K CA 0.728 56.983 56.287 -0.054 0.000 0.777 53 K CB -1.690 30.642 32.500 -0.279 0.000 1.347 53 K HN 0.517 nan 8.250 nan 0.000 0.460 54 E N -0.205 120.142 120.200 0.244 0.000 2.308 54 E HA 0.457 4.807 4.350 0.000 0.000 0.275 54 E C 0.287 177.057 176.600 0.284 0.000 0.890 54 E CA -0.442 56.104 56.400 0.243 0.000 0.754 54 E CB 1.428 31.211 29.700 0.139 0.000 1.207 54 E HN 0.315 nan 8.360 nan 0.000 0.426 61 F N 1.312 121.245 119.950 -0.027 0.000 2.480 61 F HA 0.581 5.108 4.527 0.000 0.000 0.329 61 F C 0.149 175.915 175.800 -0.057 0.000 1.091 61 F CA -0.798 57.148 58.000 -0.090 0.000 0.972 61 F CB 2.215 41.115 39.000 -0.167 0.000 1.150 61 F HN -0.248 nan 8.300 nan 0.000 0.467 62 V N 3.633 123.624 119.914 0.129 0.000 2.495 62 V HA 0.526 4.646 4.120 0.000 0.000 0.298 62 V C -0.595 175.553 176.094 0.090 0.000 1.031 62 V CA -0.922 61.425 62.300 0.078 0.000 0.871 62 V CB 1.692 33.540 31.823 0.043 0.000 0.988 62 V HN 0.469 nan 8.190 nan 0.000 0.432 63 V N 3.379 123.335 119.914 0.070 0.000 2.398 63 V HA 0.550 4.670 4.120 0.000 0.000 0.286 63 V C 0.177 176.310 176.094 0.064 0.000 1.026 63 V CA -0.150 62.193 62.300 0.072 0.000 0.868 63 V CB 1.844 33.711 31.823 0.073 0.000 0.982 63 V HN 0.987 nan 8.190 nan 0.000 0.443 64 T N 7.196 121.780 114.554 0.051 0.000 2.840 64 T HA 0.502 4.852 4.350 0.000 0.000 0.287 64 T C -2.773 171.915 174.700 -0.021 0.000 0.991 64 T CA -1.144 60.971 62.100 0.026 0.000 0.964 64 T CB 2.020 70.895 68.868 0.012 0.000 0.954 64 T HN 0.414 nan 8.240 nan 0.000 0.438 65 P HA 0.319 nan 4.420 nan 0.000 0.286 65 P C -1.813 175.599 177.300 0.187 0.000 1.261 65 P CA -1.885 61.254 63.100 0.065 0.000 0.821 65 P CB 0.703 32.433 31.700 0.051 0.000 1.013 66 P HA 0.003 nan 4.420 nan 0.000 0.223 66 P C -0.172 177.216 177.300 0.147 0.000 1.151 66 P CA 1.019 64.193 63.100 0.124 0.000 0.787 66 P CB 0.460 32.203 31.700 0.072 0.000 0.788 67 L N -0.002 121.339 121.223 0.197 0.000 2.588 67 L HA 0.520 4.861 4.340 0.000 0.000 0.263 67 L C -1.535 175.487 176.870 0.253 0.000 0.935 67 L CA -1.044 53.883 54.840 0.146 0.000 0.891 67 L CB 1.453 43.555 42.059 0.071 0.000 1.318 67 L HN -0.037 nan 8.230 nan 0.000 0.409 68 F N 2.139 122.108 119.950 0.031 0.000 2.719 68 F HA 0.635 5.162 4.527 0.000 0.000 0.309 68 F C -1.092 174.728 175.800 0.033 0.000 1.138 68 F CA -1.083 56.934 58.000 0.029 0.000 0.943 68 F CB 1.204 40.220 39.000 0.026 0.000 1.304 68 F HN 0.592 nan 8.300 nan 0.000 0.445 69 R N 2.074 122.626 120.500 0.088 0.000 2.441 69 R HA 0.682 5.022 4.340 0.000 0.000 0.284 69 R C -1.841 174.498 176.300 0.064 0.000 1.070 69 R CA -0.635 55.463 56.100 -0.003 0.000 1.047 69 R CB 1.248 31.583 30.300 0.058 0.000 1.016 69 R HN 0.835 nan 8.270 nan 0.000 0.477 70 L N 4.683 125.884 121.223 -0.037 0.000 2.415 70 L HA 0.343 4.683 4.340 0.000 0.000 0.268 70 L C -1.164 175.719 176.870 0.023 0.000 0.984 70 L CA -0.446 54.419 54.840 0.043 0.000 0.853 70 L CB 1.434 43.483 42.059 -0.016 0.000 1.215 70 L HN 0.714 nan 8.230 nan 0.000 0.419 71 D N 2.924 123.351 120.400 0.046 0.000 2.362 71 D HA 0.246 4.886 4.640 0.000 0.000 0.238 71 D C 0.288 176.585 176.300 -0.005 0.000 1.212 71 D CA 0.352 54.368 54.000 0.026 0.000 0.902 71 D CB 1.078 41.899 40.800 0.035 0.000 1.180 71 D HN 0.740 nan 8.370 nan 0.000 0.445 72 A N 1.635 124.442 122.820 -0.020 0.000 2.587 72 A HA -0.077 4.243 4.320 0.000 0.000 0.235 72 A C 0.960 178.516 177.584 -0.046 0.000 1.044 72 A CA 0.172 52.171 52.037 -0.063 0.000 0.754 72 A CB 0.072 19.043 19.000 -0.048 0.000 0.968 72 A HN 0.603 nan 8.150 nan 0.000 0.509 73 K N -0.725 119.635 120.400 -0.068 0.000 3.445 73 K HA -0.169 4.151 4.320 0.000 0.000 0.316 73 K C 0.072 176.662 176.600 -0.017 0.000 1.278 73 K CA 1.669 57.931 56.287 -0.042 0.000 0.976 73 K CB -1.489 30.993 32.500 -0.031 0.000 1.238 73 K HN 0.867 nan 8.250 nan 0.000 0.430 74 Q N 0.643 120.439 119.800 -0.006 0.000 2.260 74 Q HA 0.345 4.686 4.340 0.000 0.000 0.238 74 Q C 0.160 176.182 176.000 0.037 0.000 0.948 74 Q CA -0.009 55.806 55.803 0.020 0.000 0.895 74 Q CB 1.324 30.084 28.738 0.037 0.000 1.218 74 Q HN 0.309 nan 8.270 nan 0.000 0.470 75 Q N 1.156 120.984 119.800 0.047 0.000 2.394 75 Q HA 0.478 4.818 4.340 0.000 0.000 0.273 75 Q C -1.158 174.887 176.000 0.075 0.000 1.089 75 Q CA -0.466 55.373 55.803 0.060 0.000 0.812 75 Q CB 1.787 30.547 28.738 0.037 0.000 1.353 75 Q HN 0.587 nan 8.270 nan 0.000 0.438 76 N N -0.180 118.579 118.700 0.099 0.000 2.972 76 N HA 0.429 5.169 4.740 0.000 0.000 0.262 76 N C -1.880 173.650 175.510 0.034 0.000 1.478 76 N CA -0.210 52.875 53.050 0.058 0.000 0.841 76 N CB 2.336 40.873 38.487 0.084 0.000 1.512 76 N HN 0.673 nan 8.380 nan 0.000 0.548 77 S N 0.070 115.742 115.700 -0.046 0.000 2.542 77 S HA 0.755 5.225 4.470 0.000 0.000 0.293 77 S C -0.804 173.748 174.600 -0.080 0.000 1.089 77 S CA -0.748 57.433 58.200 -0.031 0.000 0.961 77 S CB 1.287 64.470 63.200 -0.029 0.000 1.062 77 S HN 0.396 nan 8.310 nan 0.000 0.483 78 L N 1.645 122.861 121.223 -0.011 0.000 2.334 78 L HA 0.693 5.033 4.340 0.000 0.000 0.270 78 L C 0.174 177.050 176.870 0.010 0.000 1.018 78 L CA -1.007 53.830 54.840 -0.004 0.000 0.811 78 L CB 1.521 43.624 42.059 0.075 0.000 1.271 78 L HN 0.788 nan 8.230 nan 0.000 0.443 79 R N 1.441 121.951 120.500 0.017 0.000 2.437 79 R HA 0.619 4.959 4.340 0.000 0.000 0.310 79 R C -1.510 174.840 176.300 0.082 0.000 0.955 79 R CA -0.530 55.597 56.100 0.045 0.000 0.851 79 R CB 1.125 31.444 30.300 0.031 0.000 1.161 79 R HN 0.476 nan 8.270 nan 0.000 0.446 80 I N 3.948 124.594 120.570 0.127 0.000 2.330 80 I HA 0.433 4.603 4.170 0.000 0.000 0.289 80 I C -0.349 175.938 176.117 0.283 0.000 1.001 80 I CA -0.034 61.365 61.300 0.164 0.000 1.193 80 I CB 1.755 39.828 38.000 0.121 0.000 1.345 80 I HN 0.737 nan 8.210 nan 0.000 0.461 81 A N 5.867 128.827 122.820 0.234 0.000 2.355 81 A HA 0.593 4.913 4.320 0.000 0.000 0.317 81 A C -0.474 177.189 177.584 0.132 0.000 1.094 81 A CA -0.664 51.516 52.037 0.238 0.000 0.764 81 A CB 1.059 20.140 19.000 0.134 0.000 1.230 81 A HN 0.637 nan 8.150 nan 0.000 0.448 82 Q N 1.790 121.626 119.800 0.060 0.000 2.307 82 Q HA 0.472 4.812 4.340 0.000 0.000 0.259 82 Q C -0.078 175.798 176.000 -0.206 0.000 0.998 82 Q CA -0.246 55.312 55.803 -0.408 0.000 0.923 82 Q CB 0.772 29.329 28.738 -0.301 0.000 1.196 82 Q HN 0.820 nan 8.270 nan 0.000 0.416 83 A N 4.733 127.399 122.820 -0.258 0.000 3.015 83 A HA 0.541 4.861 4.320 0.000 0.000 0.293 83 A C 0.799 178.311 177.584 -0.121 0.000 1.572 83 A CA 0.351 52.310 52.037 -0.129 0.000 1.274 83 A CB -0.649 18.293 19.000 -0.097 0.000 1.156 83 A HN 1.131 nan 8.150 nan 0.000 0.562 84 G N 1.211 109.961 108.800 -0.084 0.000 2.574 84 G HA2 0.285 4.245 3.960 0.000 0.000 0.286 84 G HA3 0.285 4.245 3.960 0.000 0.000 0.286 84 G C 1.306 176.163 174.900 -0.071 0.000 1.212 84 G CA 0.493 45.558 45.100 -0.059 0.000 0.979 84 G HN 2.870 nan 8.290 nan 0.000 0.557 85 G N -3.262 105.480 108.800 -0.098 0.000 2.829 85 G HA2 0.344 4.304 3.960 0.000 0.000 0.628 85 G HA3 0.344 4.304 3.960 0.000 0.000 0.628 85 G C -0.480 174.306 174.900 -0.191 0.000 1.412 85 G CA 0.263 45.253 45.100 -0.184 0.000 0.864 85 G HN 2.009 nan 8.290 nan 0.000 0.544 86 V N 0.508 120.171 119.914 -0.418 0.000 2.709 86 V HA 0.848 4.968 4.120 0.000 0.000 0.308 86 V C -0.502 175.222 176.094 -0.616 0.000 1.062 86 V CA -0.571 61.544 62.300 -0.308 0.000 0.901 86 V CB 1.796 33.510 31.823 -0.182 0.000 1.003 86 V HN 0.805 nan 8.190 nan 0.000 0.425 87 F N 3.722 123.669 119.950 -0.005 0.000 2.613 87 F HA 0.688 5.215 4.527 0.000 0.000 0.314 87 F C -2.141 173.662 175.800 0.006 0.000 1.075 87 F CA -2.113 55.894 58.000 0.012 0.000 0.945 87 F CB 1.886 40.908 39.000 0.036 0.000 1.310 87 F HN 0.310 nan 8.300 nan 0.000 0.467 88 P HA 0.280 nan 4.420 nan 0.000 0.271 88 P C -0.447 176.903 177.300 0.083 0.000 1.218 88 P CA -0.313 62.842 63.100 0.093 0.000 0.780 88 P CB 1.258 32.997 31.700 0.064 0.000 0.901 89 R N 0.914 121.436 120.500 0.036 0.000 2.432 89 R HA 0.059 4.399 4.340 0.000 0.000 0.260 89 R C 0.647 176.925 176.300 -0.036 0.000 0.935 89 R CA 0.149 56.256 56.100 0.011 0.000 1.080 89 R CB 0.208 30.519 30.300 0.018 0.000 1.155 89 R HN 0.540 nan 8.270 nan 0.000 0.531 90 D N 0.856 121.226 120.400 -0.050 0.000 2.395 90 D HA -0.001 4.639 4.640 0.000 0.000 0.213 90 D C -0.045 176.169 176.300 -0.145 0.000 1.110 90 D CA 0.026 53.971 54.000 -0.092 0.000 0.835 90 D CB 0.300 41.056 40.800 -0.074 0.000 0.965 90 D HN 0.190 nan 8.370 nan 0.000 0.505 91 K N -0.966 119.355 120.400 -0.131 0.000 2.660 91 K HA 0.321 4.641 4.320 0.000 0.000 0.285 91 K C -1.095 175.444 176.600 -0.102 0.000 0.997 91 K CA -0.859 55.321 56.287 -0.179 0.000 0.861 91 K CB 1.306 33.714 32.500 -0.152 0.000 1.469 91 K HN -0.221 nan 8.250 nan 0.000 0.395 92 E N 0.896 121.037 120.200 -0.099 0.000 2.392 92 E HA 0.240 4.590 4.350 0.000 0.000 0.259 92 E C -0.626 176.081 176.600 0.178 0.000 1.108 92 E CA -0.342 56.085 56.400 0.046 0.000 0.916 92 E CB 1.291 31.089 29.700 0.164 0.000 0.989 92 E HN 0.446 nan 8.360 nan 0.000 0.432 93 S N 0.976 116.751 115.700 0.125 0.000 2.566 93 S HA 0.486 4.956 4.470 0.000 0.000 0.298 93 S C -1.153 173.398 174.600 -0.081 0.000 1.083 93 S CA -0.753 57.535 58.200 0.148 0.000 0.978 93 S CB 1.224 64.551 63.200 0.212 0.000 1.073 93 S HN 0.325 nan 8.310 nan 0.000 0.491 94 L N 2.803 123.907 121.223 -0.199 0.000 2.341 94 L HA 0.702 5.042 4.340 0.000 0.000 0.278 94 L C -0.984 175.695 176.870 -0.317 0.000 1.005 94 L CA -0.094 54.422 54.840 -0.539 0.000 0.818 94 L CB 0.878 42.287 42.059 -1.084 0.000 1.259 94 L HN 0.423 nan 8.230 nan 0.000 0.418 95 K N 3.322 123.487 120.400 -0.391 0.000 2.378 95 K HA 0.527 4.847 4.320 0.000 0.000 0.244 95 K C -1.737 174.663 176.600 -0.333 0.000 1.039 95 K CA -0.345 55.830 56.287 -0.187 0.000 0.863 95 K CB 1.679 34.084 32.500 -0.159 0.000 1.326 95 K HN 0.599 nan 8.250 nan 0.000 0.460 96 W N 1.038 122.323 121.300 -0.025 0.000 2.785 96 W HA 0.457 5.117 4.660 0.000 0.000 0.333 96 W C -0.684 175.864 176.519 0.049 0.000 1.062 96 W CA -0.719 56.627 57.345 0.002 0.000 1.233 96 W CB 1.135 30.627 29.460 0.053 0.000 1.413 96 W HN 0.262 nan 8.180 nan 0.000 0.489 97 L N 4.289 125.660 121.223 0.246 0.000 2.287 97 L HA 0.693 5.033 4.340 0.000 0.000 0.287 97 L C -1.039 175.969 176.870 0.231 0.000 1.022 97 L CA -0.422 54.520 54.840 0.170 0.000 0.814 97 L CB 0.452 42.544 42.059 0.055 0.000 1.217 97 L HN 0.461 nan 8.230 nan 0.000 0.420 98 c N 4.677 123.427 118.600 0.250 0.000 2.322 98 c HA 0.696 5.266 4.570 0.000 0.000 0.324 98 c C -0.178 174.003 174.090 0.153 0.000 1.284 98 c CA -0.890 55.566 56.329 0.211 0.000 1.606 98 c CB 1.167 43.836 42.510 0.266 0.000 2.251 98 c HN 0.597 nan 8.230 nan 0.000 0.502 99 V N 4.233 124.214 119.914 0.112 0.000 2.350 99 V HA 0.397 4.517 4.120 0.000 0.000 0.285 99 V C 0.038 176.169 176.094 0.061 0.000 1.014 99 V CA -0.485 61.866 62.300 0.085 0.000 0.831 99 V CB 1.098 32.969 31.823 0.081 0.000 1.000 99 V HN 0.815 nan 8.190 nan 0.000 0.433 100 K N 3.423 123.853 120.400 0.049 0.000 2.185 100 K HA 0.673 4.993 4.320 0.000 0.000 0.269 100 K C 0.252 176.860 176.600 0.014 0.000 0.987 100 K CA -0.427 55.882 56.287 0.036 0.000 0.865 100 K CB 1.598 34.123 32.500 0.041 0.000 1.090 100 K HN 0.823 nan 8.250 nan 0.000 0.450 101 G N 5.290 114.109 108.800 0.032 0.000 2.428 101 G HA2 0.360 4.320 3.960 0.000 0.000 0.320 101 G HA3 0.360 4.320 3.960 0.000 0.000 0.320 101 G C -0.335 174.613 174.900 0.080 0.000 1.098 101 G CA -0.667 44.457 45.100 0.039 0.000 0.984 101 G HN 0.612 nan 8.290 nan 0.000 0.444 102 I N 4.328 124.929 120.570 0.052 0.000 2.301 102 I HA 0.174 4.344 4.170 0.000 0.000 0.292 102 I C -2.036 174.151 176.117 0.115 0.000 1.046 102 I CA -1.835 59.506 61.300 0.068 0.000 1.282 102 I CB 1.820 39.836 38.000 0.026 0.000 1.409 102 I HN 0.223 nan 8.210 nan 0.000 0.484 103 P HA 0.198 nan 4.420 nan 0.000 0.272 103 P C -2.226 175.106 177.300 0.053 0.000 1.230 103 P CA -0.736 62.461 63.100 0.162 0.000 0.788 103 P CB -0.106 31.686 31.700 0.154 0.000 0.949 126 V N 2.465 122.379 119.914 0.000 0.000 2.339 126 V HA 0.606 4.726 4.120 0.000 0.000 0.261 126 V C 1.061 177.155 176.094 -0.000 0.000 1.058 126 V CA -0.205 62.095 62.300 -0.001 0.000 0.897 126 V CB 0.950 32.773 31.823 -0.000 0.000 1.052 126 V HN 0.622 nan 8.190 nan 0.000 0.480 127 G N 4.295 113.094 108.800 -0.002 0.000 2.364 127 G HA2 0.463 4.423 3.960 0.000 0.000 0.267 127 G HA3 0.463 4.423 3.960 0.000 0.000 0.267 127 G C -0.581 174.317 174.900 -0.003 0.000 1.233 127 G CA -0.160 44.940 45.100 -0.001 0.000 0.885 127 G HN 0.505 nan 8.290 nan 0.000 0.490 128 V N 1.779 121.693 119.914 0.000 0.000 2.417 128 V HA 0.746 4.866 4.120 0.000 0.000 0.291 128 V C -0.075 176.017 176.094 -0.003 0.000 1.024 128 V CA -0.438 61.860 62.300 -0.003 0.000 0.861 128 V CB 0.775 32.600 31.823 0.003 0.000 0.985 128 V HN 0.784 nan 8.190 nan 0.000 0.436 129 F N 4.270 124.209 119.950 -0.018 0.000 2.536 129 F HA 0.846 5.373 4.527 0.000 0.000 0.322 129 F C -0.794 174.968 175.800 -0.063 0.000 1.144 129 F CA -0.948 57.038 58.000 -0.023 0.000 0.924 129 F CB 1.714 40.700 39.000 -0.024 0.000 1.181 129 F HN 0.526 nan 8.300 nan 0.000 0.438 130 V N 3.121 122.988 119.914 -0.079 0.000 2.588 130 V HA 0.760 4.880 4.120 0.000 0.000 0.304 130 V C -0.869 175.053 176.094 -0.287 0.000 1.042 130 V CA -0.739 61.421 62.300 -0.233 0.000 0.877 130 V CB 1.749 33.391 31.823 -0.301 0.000 0.996 130 V HN 1.182 nan 8.190 nan 0.000 0.425 131 Q N 5.052 124.624 119.800 -0.379 0.000 2.312 131 Q HA 0.652 4.992 4.340 0.000 0.000 0.263 131 Q C -1.789 173.906 176.000 -0.508 0.000 0.995 131 Q CA -0.167 55.492 55.803 -0.241 0.000 0.853 131 Q CB 1.719 30.393 28.738 -0.107 0.000 1.300 131 Q HN 0.669 nan 8.270 nan 0.000 0.448 132 F N 1.234 121.054 119.950 -0.217 0.000 2.575 132 F HA 0.920 5.447 4.527 0.000 0.000 0.330 132 F C -0.196 175.293 175.800 -0.519 0.000 1.056 132 F CA -0.798 56.908 58.000 -0.489 0.000 0.964 132 F CB 2.348 40.863 39.000 -0.807 0.000 1.258 132 F HN 0.611 nan 8.300 nan 0.000 0.484 133 A N 2.010 124.744 122.820 -0.142 0.000 2.465 133 A HA 0.671 4.991 4.320 0.000 0.000 0.292 133 A C -1.563 175.999 177.584 -0.037 0.000 1.041 133 A CA -0.553 51.449 52.037 -0.058 0.000 0.718 133 A CB 0.835 19.833 19.000 -0.003 0.000 1.266 133 A HN 0.510 nan 8.150 nan 0.000 0.403 134 I N 2.350 122.921 120.570 0.002 0.000 2.371 134 I HA 0.211 4.381 4.170 0.000 0.000 0.290 134 I C -0.001 176.130 176.117 0.024 0.000 1.028 134 I CA -0.244 61.064 61.300 0.013 0.000 1.345 134 I CB 1.014 39.042 38.000 0.048 0.000 1.407 134 I HN 0.691 nan 8.210 nan 0.000 0.501 135 N N 5.983 124.689 118.700 0.011 0.000 2.626 135 N HA 0.122 4.862 4.740 0.000 0.000 0.242 135 N C -0.556 174.964 175.510 0.016 0.000 1.005 135 N CA -0.291 52.769 53.050 0.017 0.000 0.905 135 N CB 0.372 38.859 38.487 -0.000 0.000 1.128 135 N HN 0.379 nan 8.380 nan 0.000 0.512 136 N N 2.897 121.620 118.700 0.038 0.000 2.408 136 N HA 0.229 4.969 4.740 0.000 0.000 0.257 136 N C -1.164 174.394 175.510 0.079 0.000 1.064 136 N CA -0.097 52.984 53.050 0.050 0.000 0.952 136 N CB 0.220 38.740 38.487 0.055 0.000 1.093 136 N HN 0.385 nan 8.380 nan 0.000 0.490 137 c N 5.006 123.661 118.600 0.091 0.000 2.417 137 c HA 0.701 5.271 4.570 0.000 0.000 0.324 137 c C 0.409 174.678 174.090 0.297 0.000 1.240 137 c CA -0.939 55.498 56.329 0.180 0.000 1.632 137 c CB -0.216 42.354 42.510 0.100 0.000 2.241 137 c HN 0.686 nan 8.230 nan 0.000 0.499 138 I N -0.809 119.955 120.570 0.324 0.000 3.042 138 I HA 0.625 4.795 4.170 0.000 0.000 0.310 138 I C -0.832 175.290 176.117 0.008 0.000 1.117 138 I CA -0.960 60.464 61.300 0.206 0.000 1.003 138 I CB 1.481 39.522 38.000 0.067 0.000 1.228 138 I HN 0.444 nan 8.210 nan 0.000 0.443 139 K N 2.751 122.940 120.400 -0.351 0.000 2.322 139 K HA 0.373 4.693 4.320 0.000 0.000 0.283 139 K C -0.887 175.433 176.600 -0.466 0.000 1.042 139 K CA -0.448 55.389 56.287 -0.749 0.000 0.958 139 K CB 1.123 33.115 32.500 -0.847 0.000 0.984 139 K HN 0.433 nan 8.250 nan 0.000 0.473 140 L N 5.658 126.577 121.223 -0.507 0.000 2.283 140 L HA 0.294 4.634 4.340 0.000 0.000 0.281 140 L C -1.348 175.247 176.870 -0.459 0.000 1.033 140 L CA -0.238 54.354 54.840 -0.413 0.000 0.848 140 L CB 0.390 42.179 42.059 -0.451 0.000 1.226 140 L HN 0.512 nan 8.230 nan 0.000 0.429 141 L N 6.035 127.048 121.223 -0.350 0.000 2.261 141 L HA 0.413 4.753 4.340 0.000 0.000 0.289 141 L C -0.311 176.457 176.870 -0.170 0.000 1.059 141 L CA -0.723 53.941 54.840 -0.294 0.000 0.816 141 L CB 1.380 43.315 42.059 -0.208 0.000 1.191 141 L HN 0.292 nan 8.230 nan 0.000 0.431 142 V N 4.464 124.263 119.914 -0.191 0.000 2.427 142 V HA 0.258 4.378 4.120 0.000 0.000 0.268 142 V C 0.371 176.434 176.094 -0.050 0.000 1.046 142 V CA -0.380 61.840 62.300 -0.133 0.000 0.970 142 V CB 0.859 32.474 31.823 -0.346 0.000 1.001 142 V HN 0.681 nan 8.190 nan 0.000 0.476 143 R N 6.689 127.197 120.500 0.013 0.000 2.337 143 R HA 0.437 4.777 4.340 0.000 0.000 0.319 143 R C -2.840 173.475 176.300 0.024 0.000 0.954 143 R CA -1.959 54.160 56.100 0.031 0.000 0.840 143 R CB 1.826 32.182 30.300 0.093 0.000 1.164 143 R HN 0.412 nan 8.270 nan 0.000 0.472 144 P HA 0.044 nan 4.420 nan 0.000 0.268 144 P C -0.298 177.011 177.300 0.015 0.000 1.205 144 P CA -0.178 62.927 63.100 0.009 0.000 0.771 144 P CB 0.697 32.389 31.700 -0.012 0.000 0.858 145 N N 1.950 120.664 118.700 0.024 0.000 2.453 145 N HA -0.124 4.616 4.740 0.000 0.000 0.183 145 N C 0.988 176.513 175.510 0.026 0.000 1.041 145 N CA 1.012 54.079 53.050 0.028 0.000 0.900 145 N CB -0.146 38.354 38.487 0.022 0.000 0.961 145 N HN 0.510 nan 8.380 nan 0.000 0.443 146 E N 0.366 120.573 120.200 0.011 0.000 2.268 146 E HA 0.052 4.402 4.350 0.000 0.000 0.195 146 E C 0.307 176.903 176.600 -0.007 0.000 0.995 146 E CA 0.204 56.605 56.400 0.001 0.000 0.836 146 E CB 0.064 29.758 29.700 -0.011 0.000 0.763 146 E HN 0.334 nan 8.360 nan 0.000 0.491 147 L N 1.683 122.893 121.223 -0.022 0.000 2.397 147 L HA 0.149 4.489 4.340 0.000 0.000 0.271 147 L C 0.371 177.310 176.870 0.116 0.000 1.148 147 L CA -0.249 54.565 54.840 -0.043 0.000 0.825 147 L CB 0.485 42.416 42.059 -0.213 0.000 1.117 147 L HN -0.107 nan 8.230 nan 0.000 0.456 148 K N 2.386 122.893 120.400 0.178 0.000 2.182 148 K HA 0.664 4.984 4.320 0.000 0.000 0.262 148 K C 0.287 177.147 176.600 0.433 0.000 0.957 148 K CA -0.085 56.350 56.287 0.246 0.000 0.842 148 K CB 1.717 34.328 32.500 0.185 0.000 1.099 148 K HN 0.816 nan 8.250 nan 0.000 0.438 149 G N 1.337 110.322 108.800 0.308 0.000 2.741 149 G HA2 -0.243 3.717 3.960 0.000 0.000 0.222 149 G HA3 -0.243 3.717 3.960 0.000 0.000 0.222 149 G C -0.368 174.595 174.900 0.105 0.000 1.364 149 G CA -0.179 45.059 45.100 0.230 0.000 0.866 149 G HN 0.855 nan 8.290 nan 0.000 0.555 150 T N -2.846 111.602 114.554 -0.178 0.000 2.907 150 T HA 0.763 5.113 4.350 0.000 0.000 0.290 150 T C -1.558 172.744 174.700 -0.663 0.000 1.066 150 T CA -0.733 61.063 62.100 -0.506 0.000 1.012 150 T CB 2.390 71.119 68.868 -0.232 0.000 1.184 150 T HN 0.348 nan 8.240 nan 0.000 0.522 151 P HA -0.133 nan 4.420 nan 0.000 0.216 151 P C 1.791 179.036 177.300 -0.092 0.000 1.154 151 P CA 1.512 64.424 63.100 -0.313 0.000 0.865 151 P CB -0.380 31.244 31.700 -0.126 0.000 0.789 152 I N -2.569 117.936 120.570 -0.107 0.000 2.423 152 I HA -0.260 3.910 4.170 0.000 0.000 0.254 152 I C 1.695 177.739 176.117 -0.121 0.000 1.151 152 I CA 1.642 62.916 61.300 -0.043 0.000 1.421 152 I CB -1.145 36.833 38.000 -0.037 0.000 1.079 152 I HN -0.012 nan 8.210 nan 0.000 0.431 153 Q N 0.333 119.944 119.800 -0.316 0.000 2.436 153 Q HA 0.052 4.392 4.340 0.000 0.000 0.209 153 Q C 0.950 176.418 176.000 -0.886 0.000 0.965 153 Q CA 1.141 56.578 55.803 -0.609 0.000 0.910 153 Q CB 0.077 28.314 28.738 -0.836 0.000 0.980 153 Q HN 0.655 nan 8.270 nan 0.000 0.491 154 F N -2.128 117.812 119.950 -0.017 0.000 2.746 154 F HA 0.368 4.895 4.527 0.000 0.000 0.320 154 F C 1.683 177.492 175.800 0.016 0.000 1.097 154 F CA -0.147 57.861 58.000 0.013 0.000 1.195 154 F CB 0.225 39.272 39.000 0.077 0.000 1.056 154 F HN -0.062 nan 8.300 nan 0.000 0.562 155 A N 0.521 123.412 122.820 0.118 0.000 1.986 155 A HA -0.279 4.041 4.320 0.000 0.000 0.220 155 A C 2.114 179.763 177.584 0.109 0.000 1.171 155 A CA 2.258 54.418 52.037 0.204 0.000 0.640 155 A CB -0.595 18.585 19.000 0.300 0.000 0.811 155 A HN 0.491 nan 8.150 nan 0.000 0.451 156 E N -0.277 119.678 120.200 -0.408 0.000 2.358 156 E HA -0.122 4.228 4.350 0.000 0.000 0.195 156 E C 0.916 177.584 176.600 0.113 0.000 1.010 156 E CA 0.530 56.642 56.400 -0.480 0.000 0.856 156 E CB -0.094 29.107 29.700 -0.832 0.000 0.795 156 E HN 0.555 nan 8.360 nan 0.000 0.504 157 N N 0.518 119.287 118.700 0.116 0.000 2.573 157 N HA -0.043 4.697 4.740 0.000 0.000 0.187 157 N C 0.185 175.733 175.510 0.062 0.000 1.107 157 N CA 0.464 53.588 53.050 0.123 0.000 0.918 157 N CB -0.093 38.487 38.487 0.155 0.000 0.966 157 N HN 0.225 nan 8.380 nan 0.000 0.448 158 L N 0.875 122.119 121.223 0.035 0.000 2.456 158 L HA 0.076 4.416 4.340 0.000 0.000 0.272 158 L C 0.817 177.515 176.870 -0.287 0.000 1.189 158 L CA -0.067 54.598 54.840 -0.293 0.000 0.846 158 L CB 0.396 42.048 42.059 -0.678 0.000 1.111 158 L HN 0.095 nan 8.230 nan 0.000 0.475 159 S N 0.683 116.118 115.700 -0.441 0.000 2.600 159 S HA 0.756 5.226 4.470 0.000 0.000 0.300 159 S C -1.356 172.937 174.600 -0.512 0.000 1.087 159 S CA -0.840 57.227 58.200 -0.222 0.000 0.965 159 S CB 1.702 64.846 63.200 -0.094 0.000 1.089 159 S HN 0.473 nan 8.310 nan 0.000 0.496 160 W N 0.461 121.702 121.300 -0.099 0.000 3.029 160 W HA 0.774 5.434 4.660 0.000 0.000 0.339 160 W C -0.497 175.980 176.519 -0.070 0.000 1.198 160 W CA -0.570 56.705 57.345 -0.116 0.000 1.148 160 W CB 1.694 31.052 29.460 -0.170 0.000 1.451 160 W HN 1.047 nan 8.180 nan 0.000 0.564 161 K N -1.171 119.325 120.400 0.161 0.000 2.625 161 K HA 0.718 5.038 4.320 0.000 0.000 0.284 161 K C -2.202 174.431 176.600 0.055 0.000 0.984 161 K CA -0.944 55.397 56.287 0.090 0.000 0.865 161 K CB 1.515 34.045 32.500 0.050 0.000 1.468 161 K HN 0.233 nan 8.250 nan 0.000 0.407 162 V N 1.168 121.119 119.914 0.061 0.000 2.435 162 V HA 0.506 4.626 4.120 0.000 0.000 0.290 162 V C -1.114 175.007 176.094 0.045 0.000 1.030 162 V CA -0.018 62.317 62.300 0.058 0.000 0.881 162 V CB 1.306 33.197 31.823 0.114 0.000 0.983 162 V HN 0.928 nan 8.190 nan 0.000 0.445 163 D N 2.456 122.872 120.400 0.027 0.000 2.706 163 D HA 0.531 5.171 4.640 0.000 0.000 0.225 163 D C 0.505 176.803 176.300 -0.002 0.000 1.241 163 D CA 0.497 54.503 54.000 0.010 0.000 0.784 163 D CB 1.785 42.582 40.800 -0.005 0.000 1.521 163 D HN 0.872 nan 8.370 nan 0.000 0.461 164 G N 1.602 110.399 108.800 -0.005 0.000 2.203 164 G HA2 0.041 4.001 3.960 0.000 0.000 0.263 164 G HA3 0.041 4.001 3.960 0.000 0.000 0.263 164 G C 1.081 175.978 174.900 -0.005 0.000 1.012 164 G CA 0.929 46.020 45.100 -0.015 0.000 0.749 164 G HN 1.733 nan 8.290 nan 0.000 0.512 165 G N -1.642 107.168 108.800 0.017 0.000 2.221 165 G HA2 -0.197 3.763 3.960 0.000 0.000 0.265 165 G HA3 -0.197 3.763 3.960 0.000 0.000 0.265 165 G C 0.082 175.007 174.900 0.041 0.000 1.041 165 G CA 1.306 46.426 45.100 0.034 0.000 0.807 165 G HN 1.165 nan 8.290 nan 0.000 0.502 166 K N -1.308 119.113 120.400 0.036 0.000 2.532 166 K HA 0.587 4.907 4.320 0.000 0.000 0.265 166 K C -0.888 175.743 176.600 0.053 0.000 0.948 166 K CA -1.217 55.097 56.287 0.044 0.000 0.842 166 K CB 2.115 34.610 32.500 -0.009 0.000 1.392 166 K HN 0.121 nan 8.250 nan 0.000 0.436 167 L N 3.582 124.858 121.223 0.089 0.000 2.313 167 L HA 0.400 4.740 4.340 0.000 0.000 0.282 167 L C -1.038 175.962 176.870 0.217 0.000 1.092 167 L CA 0.187 55.063 54.840 0.060 0.000 0.831 167 L CB 0.168 42.184 42.059 -0.072 0.000 1.159 167 L HN 0.471 nan 8.230 nan 0.000 0.442 168 I N 5.624 126.276 120.570 0.137 0.000 2.362 168 I HA 0.520 4.690 4.170 0.000 0.000 0.289 168 I C 0.133 176.221 176.117 -0.049 0.000 0.994 168 I CA -0.584 60.754 61.300 0.062 0.000 1.158 168 I CB 1.563 39.542 38.000 -0.035 0.000 1.315 168 I HN 0.757 nan 8.210 nan 0.000 0.451 169 A N 5.824 128.530 122.820 -0.189 0.000 2.306 169 A HA 0.533 4.853 4.320 0.000 0.000 0.314 169 A C -0.404 176.887 177.584 -0.489 0.000 1.164 169 A CA -0.428 51.118 52.037 -0.818 0.000 0.822 169 A CB 0.947 19.360 19.000 -0.978 0.000 1.130 169 A HN 0.772 nan 8.150 nan 0.000 0.496 170 E N 1.656 121.511 120.200 -0.574 0.000 2.165 170 E HA 0.299 4.649 4.350 0.000 0.000 0.266 170 E C -1.285 175.128 176.600 -0.312 0.000 0.889 170 E CA -0.589 55.617 56.400 -0.324 0.000 0.756 170 E CB 0.879 30.434 29.700 -0.242 0.000 1.131 170 E HN 0.612 nan 8.360 nan 0.000 0.411 171 N N 6.100 124.680 118.700 -0.201 0.000 2.511 171 N HA 0.240 4.980 4.740 0.000 0.000 0.249 171 N C -2.054 173.387 175.510 -0.115 0.000 0.971 171 N CA -2.292 50.669 53.050 -0.148 0.000 0.938 171 N CB 1.548 39.971 38.487 -0.107 0.000 1.131 171 N HN 0.304 nan 8.380 nan 0.000 0.505 172 P HA 0.004 nan 4.420 nan 0.000 0.240 172 P C 0.102 177.330 177.300 -0.119 0.000 1.190 172 P CA 0.235 63.280 63.100 -0.093 0.000 0.781 172 P CB 0.188 31.849 31.700 -0.065 0.000 0.931 173 S N 1.108 116.742 115.700 -0.110 0.000 2.645 173 S HA 0.304 4.774 4.470 0.000 0.000 0.266 173 S C -1.741 172.735 174.600 -0.206 0.000 1.258 173 S CA -1.163 56.928 58.200 -0.181 0.000 0.990 173 S CB 0.580 63.752 63.200 -0.046 0.000 0.967 173 S HN -0.033 nan 8.310 nan 0.000 0.556 174 P HA 0.302 nan 4.420 nan 0.000 0.258 174 P C -0.867 176.109 177.300 -0.540 0.000 1.416 174 P CA -0.078 62.759 63.100 -0.438 0.000 0.927 174 P CB -0.371 31.017 31.700 -0.521 0.000 1.444 175 F N -0.773 119.101 119.950 -0.125 0.000 2.492 175 F HA 0.377 4.904 4.527 0.000 0.000 0.327 175 F C 0.761 176.515 175.800 -0.078 0.000 1.079 175 F CA -1.319 56.657 58.000 -0.039 0.000 0.967 175 F CB 0.830 39.860 39.000 0.050 0.000 1.169 175 F HN -0.251 nan 8.300 nan 0.000 0.472 176 Y N 3.032 123.415 120.300 0.138 0.000 2.496 176 Y HA 0.131 4.681 4.550 0.000 0.000 0.334 176 Y C 0.331 176.292 175.900 0.102 0.000 1.080 176 Y CA -0.069 58.049 58.100 0.030 0.000 1.355 176 Y CB 0.381 38.758 38.460 -0.138 0.000 1.193 176 Y HN 0.232 nan 8.280 nan 0.000 0.523 177 M N 4.442 124.165 119.600 0.204 0.000 2.206 177 M HA 0.138 4.618 4.480 0.000 0.000 0.353 177 M C -0.666 175.780 176.300 0.243 0.000 1.242 177 M CA -0.272 55.155 55.300 0.212 0.000 1.179 177 M CB -0.387 32.312 32.600 0.165 0.000 1.374 177 M HN 0.572 nan 8.290 nan 0.000 0.427 178 N N 3.710 122.541 118.700 0.218 0.000 2.605 178 N HA 0.189 4.929 4.740 0.000 0.000 0.258 178 N C -0.298 175.334 175.510 0.204 0.000 1.156 178 N CA -0.301 52.867 53.050 0.197 0.000 1.008 178 N CB 0.557 39.112 38.487 0.112 0.000 1.354 178 N HN 0.430 nan 8.380 nan 0.000 0.509 179 I N 1.209 121.928 120.570 0.248 0.000 2.752 179 I HA -0.036 4.134 4.170 0.000 0.000 0.289 179 I C 1.577 177.818 176.117 0.208 0.000 1.197 179 I CA 0.692 62.159 61.300 0.277 0.000 1.432 179 I CB 0.348 38.542 38.000 0.324 0.000 1.359 179 I HN 0.622 nan 8.210 nan 0.000 0.571 180 G N 5.305 114.218 108.800 0.188 0.000 3.062 180 G HA2 0.108 4.068 3.960 0.000 0.000 0.228 180 G HA3 0.108 4.068 3.960 0.000 0.000 0.228 180 G C 0.321 175.291 174.900 0.118 0.000 1.094 180 G CA 0.019 45.199 45.100 0.133 0.000 0.782 180 G HN 0.656 nan 8.290 nan 0.000 0.541 181 E N -0.320 119.964 120.200 0.140 0.000 2.397 181 E HA 0.471 4.821 4.350 0.000 0.000 0.293 181 E C -2.380 174.299 176.600 0.131 0.000 0.930 181 E CA -0.736 55.727 56.400 0.105 0.000 0.793 181 E CB 2.039 31.780 29.700 0.068 0.000 1.259 181 E HN 0.028 nan 8.360 nan 0.000 0.406 182 L N 3.002 124.269 121.223 0.073 0.000 2.464 182 L HA 0.654 4.994 4.340 0.000 0.000 0.266 182 L C -1.683 175.178 176.870 -0.016 0.000 0.965 182 L CA 0.070 54.923 54.840 0.022 0.000 0.833 182 L CB 2.424 44.425 42.059 -0.097 0.000 1.296 182 L HN 0.552 nan 8.230 nan 0.000 0.405 183 T N 4.622 119.164 114.554 -0.020 0.000 2.916 183 T HA 0.601 4.951 4.350 0.000 0.000 0.298 183 T C -1.644 173.090 174.700 0.056 0.000 1.031 183 T CA -0.206 61.899 62.100 0.009 0.000 0.993 183 T CB 1.304 70.175 68.868 0.006 0.000 1.045 183 T HN 0.373 nan 8.240 nan 0.000 0.454 184 F N 2.011 121.888 119.950 -0.122 0.000 2.539 184 F HA 0.578 5.105 4.527 0.000 0.000 0.328 184 F C 0.817 176.575 175.800 -0.069 0.000 1.148 184 F CA -0.817 57.108 58.000 -0.125 0.000 0.940 184 F CB 1.063 39.981 39.000 -0.135 0.000 1.194 184 F HN 0.841 nan 8.300 nan 0.000 0.438 185 G N 3.267 111.820 108.800 -0.411 0.000 2.203 185 G HA2 0.040 4.000 3.960 0.000 0.000 0.263 185 G HA3 0.040 4.000 3.960 0.000 0.000 0.263 185 G C 1.211 175.995 174.900 -0.193 0.000 1.012 185 G CA 0.970 45.822 45.100 -0.413 0.000 0.749 185 G HN 2.269 nan 8.290 nan 0.000 0.512 186 G N -1.493 107.243 108.800 -0.107 0.000 2.241 186 G HA2 -0.262 3.698 3.960 0.000 0.000 0.244 186 G HA3 -0.262 3.698 3.960 0.000 0.000 0.244 186 G C 0.370 175.247 174.900 -0.039 0.000 0.998 186 G CA 0.974 46.037 45.100 -0.062 0.000 0.621 186 G HN 1.030 nan 8.290 nan 0.000 0.519 187 K N 1.413 121.790 120.400 -0.038 0.000 2.201 187 K HA 0.544 4.864 4.320 0.000 0.000 0.278 187 K C 0.073 176.688 176.600 0.026 0.000 1.027 187 K CA -0.286 55.999 56.287 -0.004 0.000 0.909 187 K CB 1.457 33.955 32.500 -0.003 0.000 1.062 187 K HN 0.129 nan 8.250 nan 0.000 0.465 188 S N 2.881 118.596 115.700 0.026 0.000 2.549 188 S HA 0.191 4.661 4.470 0.000 0.000 0.283 188 S C 0.180 174.810 174.600 0.049 0.000 1.320 188 S CA -0.329 57.891 58.200 0.033 0.000 1.058 188 S CB 0.248 63.466 63.200 0.031 0.000 0.882 188 S HN 0.318 nan 8.310 nan 0.000 0.498 189 I N 5.457 126.049 120.570 0.037 0.000 2.406 189 I HA 0.336 4.506 4.170 0.000 0.000 0.290 189 I C -2.101 174.061 176.117 0.075 0.000 0.999 189 I CA -2.982 58.346 61.300 0.047 0.000 1.124 189 I CB 1.157 39.124 38.000 -0.054 0.000 1.289 189 I HN 0.351 nan 8.210 nan 0.000 0.441 190 P HA 0.098 nan 4.420 nan 0.000 0.267 190 P C -0.038 177.422 177.300 0.267 0.000 1.205 190 P CA 0.009 63.214 63.100 0.175 0.000 0.765 190 P CB 0.562 32.367 31.700 0.176 0.000 0.828 191 S N 2.422 118.258 115.700 0.226 0.000 2.587 191 S HA 0.167 4.637 4.470 0.000 0.000 0.260 191 S C 0.207 175.042 174.600 0.392 0.000 1.353 191 S CA 0.194 58.572 58.200 0.297 0.000 0.995 191 S CB 0.069 63.387 63.200 0.196 0.000 0.912 191 S HN 0.718 nan 8.310 nan 0.000 0.568 192 H N -0.127 119.102 119.070 0.266 0.000 3.043 192 H HA 0.190 4.746 4.556 0.000 0.000 0.317 192 H C -1.547 173.701 175.328 -0.134 0.000 1.321 192 H CA -0.761 55.221 56.048 -0.109 0.000 1.243 192 H CB 0.437 29.903 29.762 -0.493 0.000 1.924 192 H HN 0.692 nan 8.280 nan 0.000 0.527 193 Y N 2.378 122.361 120.300 -0.529 0.000 2.357 193 Y HA 0.465 5.015 4.550 0.000 0.000 0.340 193 Y C -0.286 175.588 175.900 -0.044 0.000 1.260 193 Y CA -0.943 57.057 58.100 -0.168 0.000 1.425 193 Y CB 0.386 38.758 38.460 -0.146 0.000 1.326 193 Y HN 0.261 nan 8.280 nan 0.000 0.580 194 I N 3.540 124.318 120.570 0.347 0.000 2.382 194 I HA 0.332 4.502 4.170 0.000 0.000 0.285 194 I C -2.634 173.595 176.117 0.188 0.000 1.007 194 I CA -2.877 58.574 61.300 0.252 0.000 1.142 194 I CB 0.896 38.959 38.000 0.106 0.000 1.289 194 I HN 0.491 nan 8.210 nan 0.000 0.453 195 P HA 0.084 nan 4.420 nan 0.000 0.267 195 P C -2.380 174.718 177.300 -0.337 0.000 1.200 195 P CA -0.713 62.237 63.100 -0.249 0.000 0.772 195 P CB -0.267 31.472 31.700 0.065 0.000 0.855 196 P HA -0.006 nan 4.420 nan 0.000 0.268 196 P C -0.335 176.838 177.300 -0.211 0.000 1.205 196 P CA 0.134 63.030 63.100 -0.341 0.000 0.771 196 P CB 0.227 31.692 31.700 -0.392 0.000 0.858 197 K N -0.879 119.424 120.400 -0.162 0.000 3.012 197 K HA -0.160 4.160 4.320 0.000 0.000 0.259 197 K C 0.494 177.037 176.600 -0.095 0.000 0.989 197 K CA 1.167 57.381 56.287 -0.122 0.000 0.728 197 K CB -1.772 30.657 32.500 -0.118 0.000 1.260 197 K HN 0.591 nan 8.250 nan 0.000 0.480 198 S N -1.995 113.652 115.700 -0.088 0.000 3.341 198 S HA 0.760 5.230 4.470 0.000 0.000 0.326 198 S C -0.900 173.671 174.600 -0.048 0.000 1.178 198 S CA 0.047 58.216 58.200 -0.052 0.000 1.002 198 S CB 1.466 64.657 63.200 -0.014 0.000 1.385 198 S HN 0.415 nan 8.310 nan 0.000 0.710 199 T N -1.396 113.155 114.554 -0.005 0.000 2.787 199 T HA 0.661 5.011 4.350 0.000 0.000 0.297 199 T C -1.981 172.780 174.700 0.101 0.000 1.221 199 T CA -0.631 61.461 62.100 -0.015 0.000 1.006 199 T CB 1.458 70.275 68.868 -0.084 0.000 1.328 199 T HN 0.729 nan 8.240 nan 0.000 0.509 200 W N 0.466 121.659 121.300 -0.178 0.000 3.256 200 W HA 0.636 5.296 4.660 0.000 0.000 0.324 200 W C -1.844 174.488 176.519 -0.312 0.000 1.196 200 W CA -0.985 56.190 57.345 -0.283 0.000 1.206 200 W CB 2.081 31.330 29.460 -0.352 0.000 1.385 200 W HN 1.124 nan 8.180 nan 0.000 0.522 201 A N 4.954 127.160 122.820 -1.024 0.000 2.287 201 A HA 0.724 5.044 4.320 0.000 0.000 0.317 201 A C -1.687 175.557 177.584 -0.567 0.000 1.220 201 A CA -0.386 51.321 52.037 -0.551 0.000 0.835 201 A CB 0.440 19.177 19.000 -0.439 0.000 1.180 201 A HN 0.400 nan 8.150 nan 0.000 0.500 202 F N 1.106 121.030 119.950 -0.043 0.000 2.397 202 F HA 0.366 4.893 4.527 0.000 0.000 0.331 202 F C 0.183 175.994 175.800 0.018 0.000 1.090 202 F CA -0.368 57.670 58.000 0.064 0.000 1.065 202 F CB 1.257 40.361 39.000 0.173 0.000 1.184 202 F HN 0.484 nan 8.300 nan 0.000 0.499 203 D N 2.511 123.035 120.400 0.207 0.000 2.350 203 D HA 0.362 5.002 4.640 0.000 0.000 0.249 203 D C 0.115 176.512 176.300 0.162 0.000 1.119 203 D CA 0.032 54.108 54.000 0.127 0.000 0.886 203 D CB 0.852 41.706 40.800 0.090 0.000 1.195 203 D HN 0.259 nan 8.370 nan 0.000 0.437 212 R N 0.118 120.554 120.500 -0.106 0.000 2.676 212 R HA 0.389 4.729 4.340 0.000 0.000 0.241 212 R C 0.293 176.737 176.300 0.241 0.000 0.964 212 R CA 0.901 57.093 56.100 0.154 0.000 1.054 212 R CB -0.662 29.696 30.300 0.096 0.000 1.603 212 R HN 1.203 nan 8.270 nan 0.000 0.577 213 N N 0.790 119.553 118.700 0.105 0.000 2.430 213 N HA 0.374 5.114 4.740 0.000 0.000 0.265 213 N C -0.907 174.724 175.510 0.201 0.000 1.100 213 N CA 0.138 53.259 53.050 0.118 0.000 0.961 213 N CB 1.580 40.086 38.487 0.032 0.000 1.075 213 N HN 0.107 nan 8.380 nan 0.000 0.478 214 V N 2.477 122.459 119.914 0.114 0.000 2.417 214 V HA 0.471 4.591 4.120 0.000 0.000 0.291 214 V C -0.363 175.758 176.094 0.044 0.000 1.024 214 V CA -0.733 61.519 62.300 -0.081 0.000 0.861 214 V CB 1.444 32.814 31.823 -0.754 0.000 0.985 214 V HN 0.709 nan 8.190 nan 0.000 0.436 215 S N 4.696 120.421 115.700 0.041 0.000 2.605 215 S HA 0.707 5.177 4.470 0.000 0.000 0.308 215 S C -1.017 173.675 174.600 0.155 0.000 1.113 215 S CA -0.693 57.542 58.200 0.058 0.000 1.049 215 S CB 0.986 64.173 63.200 -0.021 0.000 1.001 215 S HN 0.827 nan 8.310 nan 0.000 0.480 216 W N 2.222 123.519 121.300 -0.004 0.000 3.031 216 W HA 0.815 5.475 4.660 0.000 0.000 0.337 216 W C -1.276 175.324 176.519 0.134 0.000 1.187 216 W CA -1.127 56.258 57.345 0.067 0.000 1.166 216 W CB 0.988 30.553 29.460 0.175 0.000 1.437 216 W HN 0.389 nan 8.180 nan 0.000 0.551 217 R N 3.144 123.790 120.500 0.245 0.000 2.574 217 R HA 0.537 4.877 4.340 0.000 0.000 0.288 217 R C -0.223 176.249 176.300 0.287 0.000 1.004 217 R CA -0.935 55.250 56.100 0.142 0.000 0.895 217 R CB 2.328 32.651 30.300 0.037 0.000 1.191 217 R HN 0.733 nan 8.270 nan 0.000 0.444 218 I N -0.518 120.234 120.570 0.303 0.000 2.934 218 I HA 0.505 4.675 4.170 0.000 0.000 0.315 218 I C -0.250 175.963 176.117 0.160 0.000 0.997 218 I CA -0.936 60.528 61.300 0.273 0.000 1.184 218 I CB 0.884 39.059 38.000 0.291 0.000 1.400 218 I HN 0.305 nan 8.210 nan 0.000 0.549 219 I N 3.513 124.161 120.570 0.130 0.000 2.353 219 I HA 0.226 4.396 4.170 0.000 0.000 0.293 219 I C -0.119 176.033 176.117 0.058 0.000 0.992 219 I CA -0.253 61.094 61.300 0.079 0.000 1.268 219 I CB 0.627 38.666 38.000 0.066 0.000 1.387 219 I HN 0.789 nan 8.210 nan 0.000 0.478 220 N N 4.353 123.073 118.700 0.033 0.000 2.379 220 N HA 0.082 4.822 4.740 0.000 0.000 0.260 220 N C 0.431 175.938 175.510 -0.005 0.000 1.254 220 N CA -0.381 52.676 53.050 0.010 0.000 0.958 220 N CB 0.531 39.017 38.487 -0.002 0.000 1.208 220 N HN 0.329 nan 8.380 nan 0.000 0.532 221 D N -0.805 119.582 120.400 -0.022 0.000 2.228 221 D HA -0.154 4.486 4.640 0.000 0.000 0.203 221 D C 0.882 177.169 176.300 -0.022 0.000 0.988 221 D CA 1.515 55.500 54.000 -0.025 0.000 0.864 221 D CB -0.101 40.680 40.800 -0.032 0.000 0.928 221 D HN 0.591 nan 8.370 nan 0.000 0.469 222 Q N -1.111 118.679 119.800 -0.017 0.000 2.360 222 Q HA 0.326 4.666 4.340 0.000 0.000 0.202 222 Q C 1.255 177.250 176.000 -0.008 0.000 0.915 222 Q CA 0.576 56.371 55.803 -0.014 0.000 0.943 222 Q CB 0.708 29.438 28.738 -0.014 0.000 1.064 222 Q HN 0.248 nan 8.270 nan 0.000 0.511 223 G N -0.833 107.965 108.800 -0.004 0.000 2.132 223 G HA2 -0.188 3.772 3.960 0.000 0.000 0.234 223 G HA3 -0.188 3.772 3.960 0.000 0.000 0.234 223 G C 0.275 175.182 174.900 0.010 0.000 0.989 223 G CA -0.296 44.807 45.100 0.005 0.000 0.676 223 G HN 0.549 nan 8.290 nan 0.000 0.522 224 G N -0.673 108.131 108.800 0.007 0.000 2.412 224 G HA2 0.611 4.571 3.960 0.000 0.000 0.318 224 G HA3 0.611 4.571 3.960 0.000 0.000 0.318 224 G C 0.169 175.077 174.900 0.014 0.000 1.146 224 G CA -0.908 44.196 45.100 0.007 0.000 0.882 224 G HN 0.566 nan 8.290 nan 0.000 0.501 225 L N 1.883 123.113 121.223 0.012 0.000 2.456 225 L HA 0.089 4.430 4.340 0.000 0.000 0.277 225 L C 0.559 177.428 176.870 -0.002 0.000 1.124 225 L CA -0.433 54.417 54.840 0.016 0.000 0.880 225 L CB 0.542 42.607 42.059 0.009 0.000 1.192 225 L HN 0.583 nan 8.230 nan 0.000 0.463 226 D N 3.546 123.953 120.400 0.011 0.000 2.393 226 D HA 0.096 4.736 4.640 0.000 0.000 0.246 226 D C 0.358 176.609 176.300 -0.082 0.000 1.275 226 D CA -0.354 53.640 54.000 -0.012 0.000 0.979 226 D CB 0.692 41.518 40.800 0.044 0.000 1.101 226 D HN 0.437 nan 8.370 nan 0.000 0.505 227 R N 0.304 120.711 120.500 -0.154 0.000 2.827 227 R HA 0.244 4.584 4.340 0.000 0.000 0.269 227 R C -0.361 175.635 176.300 -0.506 0.000 1.048 227 R CA -0.665 55.249 56.100 -0.309 0.000 1.173 227 R CB 0.096 30.175 30.300 -0.369 0.000 1.070 227 R HN 0.350 nan 8.270 nan 0.000 0.498 228 L N 1.647 122.550 121.223 -0.533 0.000 2.375 228 L HA 0.336 4.676 4.340 0.000 0.000 0.271 228 L C -1.211 175.109 176.870 -0.918 0.000 1.107 228 L CA -0.175 54.325 54.840 -0.567 0.000 0.806 228 L CB 0.559 42.418 42.059 -0.333 0.000 1.146 228 L HN 0.581 nan 8.230 nan 0.000 0.447 229 Y N 1.766 121.667 120.300 -0.665 0.000 2.545 229 Y HA 0.690 5.240 4.550 0.000 0.000 0.348 229 Y C -0.042 175.348 175.900 -0.849 0.000 1.002 229 Y CA -0.757 56.827 58.100 -0.861 0.000 1.039 229 Y CB 2.471 40.102 38.460 -1.382 0.000 1.271 229 Y HN 0.551 nan 8.280 nan 0.000 0.467 230 S N 1.762 117.295 115.700 -0.278 0.000 2.541 230 S HA 0.709 5.179 4.470 0.000 0.000 0.271 230 S C -1.412 173.304 174.600 0.194 0.000 1.133 230 S CA -1.224 56.963 58.200 -0.021 0.000 0.876 230 S CB 2.353 65.541 63.200 -0.020 0.000 1.105 230 S HN 0.507 nan 8.310 nan 0.000 0.470 231 K N 0.974 121.555 120.400 0.301 0.000 2.597 231 K HA 0.395 4.715 4.320 0.000 0.000 0.282 231 K C -1.577 175.150 176.600 0.212 0.000 0.975 231 K CA -1.003 55.461 56.287 0.295 0.000 0.867 231 K CB 1.404 34.179 32.500 0.458 0.000 1.465 231 K HN 0.487 nan 8.250 nan 0.000 0.417 232 N N 1.056 119.866 118.700 0.184 0.000 2.487 232 N HA 0.245 4.985 4.740 0.000 0.000 0.292 232 N C -0.201 175.424 175.510 0.191 0.000 1.108 232 N CA -0.517 52.634 53.050 0.168 0.000 0.956 232 N CB 1.470 40.035 38.487 0.130 0.000 1.176 232 N HN 0.399 nan 8.380 nan 0.000 0.484 233 V N -0.975 119.064 119.914 0.208 0.000 2.963 233 V HA 0.209 4.329 4.120 0.000 0.000 0.306 233 V C 1.254 177.441 176.094 0.155 0.000 1.077 233 V CA -0.638 61.780 62.300 0.197 0.000 1.124 233 V CB -0.127 31.814 31.823 0.197 0.000 0.987 233 V HN 0.807 nan 8.190 nan 0.000 0.487 234 T N 0.000 114.633 114.554 0.132 0.000 3.816 234 T HA 0.000 4.350 4.350 0.000 0.000 0.228 234 T CA 0.000 62.158 62.100 0.096 0.000 1.349 234 T CB 0.000 68.912 68.868 0.073 0.000 0.612 234 T HN 0.000 nan 8.240 nan 0.000 0.658