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 2yzb_1_H DATA FIRST_RESID 11 DATA SEQUENCE TKVVLGQNQY GKAEVRLVKV TRNTARHEIQ DLNVTSQLRG DFEAAHTAGD DATA SEQUENCE NAHVVATDTQ KNTVYAFARD GFATTEEFLL RLGKHFTEGF DWVTGGRWAA DATA SEQUENCE QQFFWDRIND HDHAFSRNKS EVRTAVLEIS GSEQAIVAGI EGLTVLKSTG DATA SEQUENCE SEFHGFPRDK YTTLQETTDR ILATDVSARW RYNTVEVDFD AVYASVRGLL DATA SEQUENCE LKAFAETHSL ALQQTMYEMG RAVIETHPEI DEIKMSLPNK HHFLVDLQPF DATA SEQUENCE GQDNPNEVFY AADRPYGLIE ATIQREGSRA DHPIWSN 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.698 174.700 -0.003 0.000 1.109 11 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 11 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 12 K N 1.521 121.919 120.400 -0.004 0.000 2.130 12 K HA 0.852 5.172 4.320 0.000 0.000 0.268 12 K C -0.074 176.523 176.600 -0.005 0.000 0.983 12 K CA -0.418 55.867 56.287 -0.004 0.000 0.893 12 K CB 1.268 33.766 32.500 -0.004 0.000 1.066 12 K HN 0.543 nan 8.250 nan 0.000 0.450 13 V N 2.026 121.937 119.914 -0.005 0.000 2.509 13 V HA 0.522 4.642 4.120 0.000 0.000 0.284 13 V C -0.204 175.884 176.094 -0.009 0.000 1.047 13 V CA -0.731 61.566 62.300 -0.006 0.000 0.952 13 V CB 1.448 33.268 31.823 -0.005 0.000 0.988 13 V HN 0.615 nan 8.190 nan 0.000 0.469 14 V N 5.342 125.248 119.914 -0.013 0.000 2.656 14 V HA 0.405 4.526 4.120 0.000 0.000 0.307 14 V C -0.254 175.822 176.094 -0.029 0.000 1.051 14 V CA -0.665 61.624 62.300 -0.018 0.000 0.893 14 V CB 2.094 33.908 31.823 -0.015 0.000 0.999 14 V HN 0.727 nan 8.190 nan 0.000 0.426 15 L N 4.081 125.278 121.223 -0.042 0.000 2.361 15 L HA 0.601 4.941 4.340 0.000 0.000 0.278 15 L C 0.884 177.711 176.870 -0.072 0.000 1.113 15 L CA 0.374 55.166 54.840 -0.080 0.000 0.849 15 L CB 0.681 42.668 42.059 -0.121 0.000 1.155 15 L HN 0.861 nan 8.230 nan 0.000 0.452 16 G N 3.764 112.522 108.800 -0.071 0.000 2.773 16 G HA2 0.233 4.193 3.960 0.000 0.000 0.186 16 G HA3 0.233 4.193 3.960 0.000 0.000 0.186 16 G C -0.693 174.177 174.900 -0.051 0.000 1.411 16 G CA -0.562 44.509 45.100 -0.048 0.000 1.054 16 G HN 0.649 nan 8.290 nan 0.000 0.579 17 Q N 0.241 120.023 119.800 -0.029 0.000 2.349 17 Q HA 0.251 4.591 4.340 0.000 0.000 0.287 17 Q C -0.403 175.584 176.000 -0.021 0.000 1.044 17 Q CA 0.723 56.517 55.803 -0.016 0.000 0.918 17 Q CB 0.401 29.134 28.738 -0.008 0.000 1.242 17 Q HN 0.660 nan 8.270 nan 0.000 0.405 18 N N 0.074 118.779 118.700 0.008 0.000 2.710 18 N HA 0.415 5.155 4.740 0.000 0.000 0.257 18 N C -1.881 173.681 175.510 0.087 0.000 1.327 18 N CA -0.928 52.140 53.050 0.029 0.000 0.861 18 N CB 1.524 39.991 38.487 -0.032 0.000 1.532 18 N HN 0.577 nan 8.380 nan 0.000 0.499 19 Q N -0.929 118.916 119.800 0.075 0.000 2.578 19 Q HA 0.502 4.842 4.340 0.000 0.000 0.284 19 Q C -1.925 174.095 176.000 0.033 0.000 0.960 19 Q CA -1.106 54.713 55.803 0.027 0.000 0.809 19 Q CB 1.789 30.476 28.738 -0.086 0.000 1.462 19 Q HN 0.821 nan 8.270 nan 0.000 0.392 20 Y N -1.405 118.735 120.300 -0.267 0.000 2.624 20 Y HA 0.891 5.441 4.550 0.000 0.000 0.334 20 Y C -0.722 174.992 175.900 -0.311 0.000 1.155 20 Y CA -0.019 57.918 58.100 -0.271 0.000 1.046 20 Y CB 1.414 39.690 38.460 -0.306 0.000 1.316 20 Y HN 1.133 nan 8.280 nan 0.000 0.457 21 G N 1.586 110.082 108.800 -0.505 0.000 2.335 21 G HA2 0.395 4.355 3.960 0.000 0.000 0.291 21 G HA3 0.395 4.355 3.960 0.000 0.000 0.291 21 G C -2.216 172.522 174.900 -0.269 0.000 1.261 21 G CA -1.209 43.552 45.100 -0.566 0.000 0.871 21 G HN 0.629 nan 8.290 nan 0.000 0.491 22 K N 0.312 120.568 120.400 -0.240 0.000 2.213 22 K HA 0.780 5.100 4.320 0.000 0.000 0.270 22 K C 0.045 176.571 176.600 -0.122 0.000 1.002 22 K CA 0.184 56.392 56.287 -0.132 0.000 0.868 22 K CB 1.154 33.600 32.500 -0.089 0.000 1.093 22 K HN 0.996 nan 8.250 nan 0.000 0.454 23 A N 3.650 126.418 122.820 -0.087 0.000 2.312 23 A HA 0.437 4.757 4.320 0.000 0.000 0.328 23 A C -0.831 176.733 177.584 -0.034 0.000 1.158 23 A CA -0.417 51.577 52.037 -0.072 0.000 0.821 23 A CB 0.164 19.123 19.000 -0.068 0.000 1.170 23 A HN 0.932 nan 8.150 nan 0.000 0.490 24 E N -0.145 120.041 120.200 -0.024 0.000 2.240 24 E HA -0.128 4.222 4.350 0.000 0.000 0.194 24 E C -0.866 175.751 176.600 0.028 0.000 1.385 24 E CA 0.388 56.795 56.400 0.010 0.000 0.686 24 E CB -1.504 28.210 29.700 0.023 0.000 1.125 24 E HN 0.381 nan 8.360 nan 0.000 0.359 25 V N 2.394 122.313 119.914 0.008 0.000 2.353 25 V HA 0.125 4.245 4.120 0.000 0.000 0.264 25 V C 0.835 176.954 176.094 0.041 0.000 1.049 25 V CA -0.270 62.038 62.300 0.013 0.000 0.896 25 V CB 0.952 32.717 31.823 -0.098 0.000 1.025 25 V HN 0.214 nan 8.190 nan 0.000 0.475 26 R N 4.475 125.052 120.500 0.128 0.000 2.242 26 R HA 0.385 4.725 4.340 0.000 0.000 0.334 26 R C -0.639 175.790 176.300 0.215 0.000 1.071 26 R CA -0.429 55.770 56.100 0.164 0.000 0.922 26 R CB 0.974 31.371 30.300 0.161 0.000 1.023 26 R HN 0.544 nan 8.270 nan 0.000 0.458 27 L N 3.204 124.521 121.223 0.157 0.000 2.341 27 L HA 0.470 4.810 4.340 0.000 0.000 0.278 27 L C -1.061 175.893 176.870 0.139 0.000 1.005 27 L CA -0.635 54.310 54.840 0.176 0.000 0.818 27 L CB 2.171 44.244 42.059 0.022 0.000 1.259 27 L HN 0.238 nan 8.230 nan 0.000 0.418 28 V N 4.501 124.491 119.914 0.126 0.000 2.443 28 V HA 0.523 4.643 4.120 0.000 0.000 0.293 28 V C -0.629 175.466 176.094 0.002 0.000 1.021 28 V CA -0.660 61.662 62.300 0.037 0.000 0.848 28 V CB 1.535 33.350 31.823 -0.013 0.000 0.998 28 V HN 0.744 nan 8.190 nan 0.000 0.424 29 K N 4.760 125.134 120.400 -0.043 0.000 2.339 29 K HA 0.628 4.948 4.320 0.000 0.000 0.264 29 K C -1.178 175.313 176.600 -0.182 0.000 0.986 29 K CA -0.327 55.908 56.287 -0.087 0.000 0.866 29 K CB 1.566 34.009 32.500 -0.095 0.000 1.103 29 K HN 0.385 nan 8.250 nan 0.000 0.441 30 V N 4.198 124.008 119.914 -0.173 0.000 2.427 30 V HA 0.376 4.496 4.120 0.000 0.000 0.286 30 V C -0.255 175.711 176.094 -0.214 0.000 1.034 30 V CA -0.672 61.502 62.300 -0.209 0.000 0.893 30 V CB 1.698 33.401 31.823 -0.200 0.000 0.982 30 V HN 0.841 nan 8.190 nan 0.000 0.452 31 T N 6.146 120.577 114.554 -0.206 0.000 2.733 31 T HA 0.421 4.771 4.350 0.000 0.000 0.294 31 T C 0.387 174.966 174.700 -0.202 0.000 0.956 31 T CA -0.508 61.484 62.100 -0.179 0.000 0.987 31 T CB 0.179 68.962 68.868 -0.142 0.000 0.920 31 T HN 0.804 nan 8.240 nan 0.000 0.470 32 R N 1.870 122.227 120.500 -0.239 0.000 2.718 32 R HA 0.283 4.623 4.340 0.000 0.000 0.307 32 R C -0.245 175.989 176.300 -0.111 0.000 1.244 32 R CA -0.601 55.322 56.100 -0.296 0.000 1.348 32 R CB -0.563 29.290 30.300 -0.745 0.000 1.304 32 R HN 0.303 nan 8.270 nan 0.000 0.663 33 N N 0.879 119.545 118.700 -0.055 0.000 2.244 33 N HA -0.116 4.624 4.740 0.000 0.000 0.183 33 N C 0.736 176.252 175.510 0.011 0.000 1.016 33 N CA 1.664 54.699 53.050 -0.025 0.000 0.866 33 N CB 0.118 38.592 38.487 -0.022 0.000 0.980 33 N HN 0.580 nan 8.380 nan 0.000 0.430 34 T N -3.974 110.606 114.554 0.043 0.000 2.905 34 T HA 0.707 5.058 4.350 0.000 0.000 0.283 34 T C 0.988 175.781 174.700 0.155 0.000 1.031 34 T CA -0.545 61.599 62.100 0.074 0.000 1.002 34 T CB 1.499 70.403 68.868 0.060 0.000 1.200 34 T HN -0.023 nan 8.240 nan 0.000 0.560 35 A N -0.099 122.800 122.820 0.130 0.000 2.168 35 A HA 0.165 4.485 4.320 0.000 0.000 0.215 35 A C 1.560 179.242 177.584 0.162 0.000 1.152 35 A CA 0.619 52.742 52.037 0.143 0.000 0.716 35 A CB -0.650 18.386 19.000 0.060 0.000 0.794 35 A HN 0.627 nan 8.150 nan 0.000 0.465 36 R N 1.509 122.111 120.500 0.169 0.000 2.608 36 R HA 0.196 4.536 4.340 0.000 0.000 0.277 36 R C -0.634 175.838 176.300 0.286 0.000 1.341 36 R CA -0.162 56.034 56.100 0.159 0.000 1.199 36 R CB -1.242 29.115 30.300 0.096 0.000 1.156 36 R HN 0.636 nan 8.270 nan 0.000 0.558 37 H N 1.728 120.899 119.070 0.170 0.000 2.707 37 H HA 0.132 4.688 4.556 0.000 0.000 0.359 37 H C -0.123 175.355 175.328 0.249 0.000 1.113 37 H CA -0.230 55.938 56.048 0.201 0.000 1.422 37 H CB 1.060 30.997 29.762 0.292 0.000 1.443 37 H HN 0.389 nan 8.280 nan 0.000 0.591 38 E N 2.323 122.640 120.200 0.194 0.000 2.238 38 E HA 0.327 4.677 4.350 0.000 0.000 0.267 38 E C -0.512 175.999 176.600 -0.147 0.000 0.887 38 E CA -0.794 55.646 56.400 0.067 0.000 0.769 38 E CB 2.661 32.363 29.700 0.004 0.000 1.187 38 E HN 0.345 nan 8.360 nan 0.000 0.416 39 I N 1.796 122.187 120.570 -0.297 0.000 2.474 39 I HA 0.309 4.479 4.170 0.000 0.000 0.294 39 I C -0.147 175.819 176.117 -0.252 0.000 1.005 39 I CA -0.586 60.443 61.300 -0.451 0.000 1.113 39 I CB 1.558 38.981 38.000 -0.962 0.000 1.289 39 I HN 0.338 nan 8.210 nan 0.000 0.436 40 Q N 3.637 123.308 119.800 -0.216 0.000 2.321 40 Q HA 0.390 4.731 4.340 0.000 0.000 0.270 40 Q C -1.398 174.587 176.000 -0.025 0.000 1.032 40 Q CA -0.687 55.052 55.803 -0.107 0.000 0.784 40 Q CB 2.935 31.554 28.738 -0.199 0.000 1.264 40 Q HN 0.402 nan 8.270 nan 0.000 0.448 41 D N 3.575 124.017 120.400 0.070 0.000 2.549 41 D HA 0.498 5.138 4.640 0.000 0.000 0.251 41 D C -1.386 174.979 176.300 0.107 0.000 1.153 41 D CA -0.234 53.879 54.000 0.188 0.000 0.861 41 D CB 0.895 41.989 40.800 0.491 0.000 1.207 41 D HN 0.439 nan 8.370 nan 0.000 0.543 42 L N 2.766 124.036 121.223 0.078 0.000 2.333 42 L HA 0.553 4.893 4.340 0.000 0.000 0.263 42 L C 0.061 176.958 176.870 0.045 0.000 1.014 42 L CA -1.006 53.796 54.840 -0.063 0.000 0.820 42 L CB 2.347 44.347 42.059 -0.097 0.000 1.352 42 L HN 0.305 nan 8.230 nan 0.000 0.421 43 N N 0.706 119.377 118.700 -0.049 0.000 2.623 43 N HA 0.454 5.194 4.740 0.000 0.000 0.256 43 N C -1.616 173.876 175.510 -0.030 0.000 1.045 43 N CA -0.325 52.757 53.050 0.054 0.000 0.863 43 N CB 1.533 40.112 38.487 0.152 0.000 1.182 43 N HN 0.250 nan 8.380 nan 0.000 0.523 44 V N 2.008 121.910 119.914 -0.020 0.000 2.532 44 V HA 0.496 4.616 4.120 0.000 0.000 0.295 44 V C 0.318 176.386 176.094 -0.044 0.000 1.041 44 V CA -0.276 62.005 62.300 -0.031 0.000 0.926 44 V CB 1.623 33.441 31.823 -0.008 0.000 0.992 44 V HN 0.515 nan 8.190 nan 0.000 0.457 45 T N 2.824 117.345 114.554 -0.055 0.000 2.841 45 T HA 0.455 4.805 4.350 0.000 0.000 0.285 45 T C -0.498 174.124 174.700 -0.129 0.000 0.991 45 T CA -0.385 61.657 62.100 -0.097 0.000 0.966 45 T CB 1.523 70.323 68.868 -0.113 0.000 0.962 45 T HN 0.734 nan 8.240 nan 0.000 0.438 46 S N 3.403 118.989 115.700 -0.191 0.000 2.519 46 S HA 0.581 5.051 4.470 0.000 0.000 0.309 46 S C -1.183 173.075 174.600 -0.569 0.000 1.100 46 S CA -0.602 57.405 58.200 -0.320 0.000 1.059 46 S CB 0.784 63.937 63.200 -0.079 0.000 1.008 46 S HN 0.670 nan 8.310 nan 0.000 0.478 47 Q N 3.520 122.795 119.800 -0.875 0.000 2.331 47 Q HA 0.533 4.873 4.340 0.000 0.000 0.272 47 Q C -1.237 174.239 176.000 -0.874 0.000 1.062 47 Q CA -0.665 54.670 55.803 -0.780 0.000 0.806 47 Q CB 2.243 30.649 28.738 -0.553 0.000 1.312 47 Q HN 0.640 nan 8.270 nan 0.000 0.431 48 L N 1.793 122.578 121.223 -0.730 0.000 2.344 48 L HA 0.669 5.010 4.340 0.000 0.000 0.272 48 L C -0.170 176.675 176.870 -0.040 0.000 1.035 48 L CA -0.797 53.817 54.840 -0.377 0.000 0.807 48 L CB 1.347 43.237 42.059 -0.280 0.000 1.237 48 L HN 0.436 nan 8.230 nan 0.000 0.442 49 R N 0.300 120.914 120.500 0.190 0.000 2.795 49 R HA 0.837 5.177 4.340 0.000 0.000 0.275 49 R C -0.333 176.185 176.300 0.362 0.000 0.981 49 R CA -0.493 55.804 56.100 0.329 0.000 0.917 49 R CB 2.308 32.668 30.300 0.100 0.000 1.202 49 R HN 0.870 nan 8.270 nan 0.000 0.469 50 G N 0.778 109.711 108.800 0.221 0.000 2.441 50 G HA2 -0.076 3.884 3.960 0.000 0.000 0.222 50 G HA3 -0.076 3.884 3.960 0.000 0.000 0.222 50 G C -1.790 172.869 174.900 -0.401 0.000 1.254 50 G CA -0.718 44.287 45.100 -0.158 0.000 0.959 50 G HN 0.524 nan 8.290 nan 0.000 0.474 51 D N 0.343 120.398 120.400 -0.575 0.000 2.411 51 D HA 0.602 5.242 4.640 0.000 0.000 0.225 51 D C -0.253 175.717 176.300 -0.550 0.000 1.156 51 D CA -0.392 53.377 54.000 -0.384 0.000 0.874 51 D CB -0.233 40.463 40.800 -0.173 0.000 1.034 51 D HN 0.238 nan 8.370 nan 0.000 0.502 52 F N 2.149 122.188 119.950 0.148 0.000 2.814 52 F HA 0.199 4.727 4.527 0.000 0.000 0.326 52 F C 1.663 177.570 175.800 0.179 0.000 1.159 52 F CA -0.591 57.503 58.000 0.157 0.000 1.234 52 F CB 0.610 39.722 39.000 0.187 0.000 1.016 52 F HN 0.266 nan 8.300 nan 0.000 0.510 53 E N 1.901 122.211 120.200 0.183 0.000 2.051 53 E HA -0.188 4.162 4.350 0.000 0.000 0.192 53 E C 2.281 178.948 176.600 0.112 0.000 0.991 53 E CA 1.844 58.311 56.400 0.112 0.000 0.799 53 E CB -0.042 29.684 29.700 0.044 0.000 0.748 53 E HN 0.333 nan 8.360 nan 0.000 0.449 54 A N 0.620 123.475 122.820 0.059 0.000 1.930 54 A HA 0.010 4.330 4.320 0.000 0.000 0.217 54 A C 2.415 179.988 177.584 -0.018 0.000 1.175 54 A CA 1.856 53.886 52.037 -0.012 0.000 0.627 54 A CB -0.922 18.018 19.000 -0.101 0.000 0.815 54 A HN 0.390 nan 8.150 nan 0.000 0.443 55 A N -0.665 122.159 122.820 0.007 0.000 1.933 55 A HA -0.156 4.164 4.320 0.000 0.000 0.218 55 A C 1.958 179.454 177.584 -0.147 0.000 1.175 55 A CA 2.008 53.983 52.037 -0.104 0.000 0.628 55 A CB -0.742 18.165 19.000 -0.154 0.000 0.814 55 A HN 0.674 nan 8.150 nan 0.000 0.444 56 H N -0.685 118.355 119.070 -0.049 0.000 2.355 56 H HA -0.016 4.540 4.556 0.000 0.000 0.303 56 H C 2.609 177.913 175.328 -0.041 0.000 1.061 56 H CA 2.041 58.061 56.048 -0.047 0.000 1.368 56 H CB -0.288 29.461 29.762 -0.022 0.000 1.412 56 H HN 0.630 nan 8.280 nan 0.000 0.523 57 T N -2.555 112.060 114.554 0.101 0.000 3.014 57 T HA 0.194 4.544 4.350 0.000 0.000 0.263 57 T C 1.904 176.604 174.700 0.001 0.000 1.078 57 T CA 0.759 62.882 62.100 0.039 0.000 1.135 57 T CB 0.037 68.922 68.868 0.027 0.000 0.895 57 T HN 0.315 nan 8.240 nan 0.000 0.480 58 A N 0.249 123.059 122.820 -0.017 0.000 2.211 58 A HA 0.694 5.014 4.320 0.000 0.000 0.208 58 A C 1.856 179.405 177.584 -0.059 0.000 1.250 58 A CA 0.554 52.568 52.037 -0.039 0.000 0.935 58 A CB -0.190 18.782 19.000 -0.047 0.000 0.982 58 A HN 1.350 nan 8.150 nan 0.000 0.490 59 G N 0.419 109.173 108.800 -0.077 0.000 2.132 59 G HA2 -0.206 3.754 3.960 0.000 0.000 0.228 59 G HA3 -0.206 3.754 3.960 0.000 0.000 0.228 59 G C -0.265 174.567 174.900 -0.113 0.000 1.000 59 G CA 0.326 45.365 45.100 -0.102 0.000 0.693 59 G HN 0.700 nan 8.290 nan 0.000 0.515 60 D N 0.280 120.607 120.400 -0.122 0.000 2.339 60 D HA 0.370 5.011 4.640 0.000 0.000 0.241 60 D C 0.971 177.160 176.300 -0.186 0.000 1.183 60 D CA -0.702 53.209 54.000 -0.148 0.000 0.859 60 D CB 0.206 40.910 40.800 -0.161 0.000 1.067 60 D HN 0.068 nan 8.370 nan 0.000 0.484 61 N N 3.258 121.853 118.700 -0.174 0.000 2.295 61 N HA 0.096 4.836 4.740 0.000 0.000 0.221 61 N C 1.058 176.452 175.510 -0.193 0.000 1.129 61 N CA 0.012 52.955 53.050 -0.178 0.000 0.836 61 N CB 0.870 39.272 38.487 -0.141 0.000 1.040 61 N HN 0.501 nan 8.380 nan 0.000 0.494 62 A N 0.315 122.961 122.820 -0.290 0.000 1.972 62 A HA -0.164 4.156 4.320 0.000 0.000 0.219 62 A C 1.363 178.675 177.584 -0.453 0.000 1.169 62 A CA 1.260 53.092 52.037 -0.343 0.000 0.635 62 A CB -0.350 18.383 19.000 -0.446 0.000 0.810 62 A HN 0.284 nan 8.150 nan 0.000 0.446 63 H N -1.336 117.387 119.070 -0.578 0.000 2.551 63 H HA 0.237 4.793 4.556 0.000 0.000 0.271 63 H C -0.003 175.253 175.328 -0.120 0.000 0.984 63 H CA -0.152 55.285 56.048 -1.018 0.000 1.164 63 H CB -0.208 28.887 29.762 -1.111 0.000 1.437 63 H HN 0.169 nan 8.280 nan 0.000 0.550 64 V N 2.884 122.814 119.914 0.027 0.000 2.287 64 V HA 0.019 4.139 4.120 0.000 0.000 0.246 64 V C 0.487 176.648 176.094 0.112 0.000 1.165 64 V CA -0.378 61.931 62.300 0.014 0.000 1.088 64 V CB 0.130 31.820 31.823 -0.222 0.000 1.242 64 V HN -0.038 nan 8.190 nan 0.000 0.497 65 V N 5.253 125.301 119.914 0.222 0.000 2.434 65 V HA 0.191 4.311 4.120 0.000 0.000 0.281 65 V C 1.238 177.413 176.094 0.134 0.000 1.005 65 V CA 0.010 62.364 62.300 0.091 0.000 1.089 65 V CB 0.217 31.951 31.823 -0.148 0.000 0.978 65 V HN 0.921 nan 8.190 nan 0.000 0.474 66 A N 4.703 127.584 122.820 0.102 0.000 2.587 66 A HA 0.158 4.478 4.320 0.000 0.000 0.233 66 A C 1.743 179.367 177.584 0.066 0.000 1.049 66 A CA 0.603 52.691 52.037 0.085 0.000 0.754 66 A CB 0.030 19.067 19.000 0.061 0.000 0.977 66 A HN 1.153 nan 8.150 nan 0.000 0.509 67 T N -0.633 113.956 114.554 0.059 0.000 2.915 67 T HA -0.181 4.169 4.350 0.000 0.000 0.269 67 T C 1.235 175.935 174.700 0.001 0.000 1.071 67 T CA 1.878 63.970 62.100 -0.013 0.000 1.132 67 T CB -0.403 68.458 68.868 -0.011 0.000 0.878 67 T HN 0.742 nan 8.240 nan 0.000 0.479 68 D N 1.020 121.439 120.400 0.031 0.000 2.144 68 D HA -0.082 4.558 4.640 0.000 0.000 0.199 68 D C 2.133 178.474 176.300 0.069 0.000 0.984 68 D CA 1.380 55.409 54.000 0.048 0.000 0.834 68 D CB -0.380 40.448 40.800 0.046 0.000 0.955 68 D HN 0.377 nan 8.370 nan 0.000 0.465 69 T N -0.324 114.278 114.554 0.081 0.000 2.821 69 T HA -0.121 4.229 4.350 0.000 0.000 0.267 69 T C 1.837 176.626 174.700 0.149 0.000 1.046 69 T CA 0.945 63.119 62.100 0.123 0.000 1.139 69 T CB -0.164 68.799 68.868 0.159 0.000 0.871 69 T HN 0.274 nan 8.240 nan 0.000 0.454 70 Q N 0.589 120.447 119.800 0.097 0.000 2.124 70 Q HA -0.079 4.261 4.340 0.000 0.000 0.202 70 Q C 2.397 178.438 176.000 0.069 0.000 0.977 70 Q CA 1.073 56.934 55.803 0.097 0.000 0.850 70 Q CB -0.127 28.488 28.738 -0.204 0.000 0.901 70 Q HN 0.421 nan 8.270 nan 0.000 0.429 71 K N 0.800 121.222 120.400 0.036 0.000 2.026 71 K HA -0.172 4.148 4.320 0.000 0.000 0.208 71 K C 1.590 178.250 176.600 0.100 0.000 1.048 71 K CA 1.385 57.699 56.287 0.044 0.000 0.929 71 K CB 0.049 32.606 32.500 0.094 0.000 0.713 71 K HN 0.135 nan 8.250 nan 0.000 0.439 72 N N 0.409 119.188 118.700 0.132 0.000 2.149 72 N HA -0.119 4.621 4.740 0.000 0.000 0.188 72 N C 1.672 177.218 175.510 0.061 0.000 1.019 72 N CA 1.755 54.898 53.050 0.154 0.000 0.857 72 N CB -0.727 37.827 38.487 0.110 0.000 0.997 72 N HN 0.265 nan 8.380 nan 0.000 0.426 73 T N 0.930 115.454 114.554 -0.050 0.000 2.788 73 T HA -0.044 4.306 4.350 0.000 0.000 0.268 73 T C 2.184 176.620 174.700 -0.440 0.000 1.044 73 T CA 0.725 62.607 62.100 -0.363 0.000 1.139 73 T CB -0.313 68.286 68.868 -0.448 0.000 0.867 73 T HN -0.024 nan 8.240 nan 0.000 0.454 74 V N 0.439 120.212 119.914 -0.234 0.000 2.255 74 V HA -0.207 3.913 4.120 0.000 0.000 0.247 74 V C 2.166 178.253 176.094 -0.010 0.000 1.051 74 V CA 1.703 63.893 62.300 -0.184 0.000 1.018 74 V CB -0.781 30.890 31.823 -0.254 0.000 0.641 74 V HN 0.466 nan 8.190 nan 0.000 0.445 75 Y N 0.565 120.925 120.300 0.099 0.000 2.224 75 Y HA -0.119 4.431 4.550 0.000 0.000 0.289 75 Y C 2.511 178.490 175.900 0.133 0.000 1.146 75 Y CA 1.154 59.322 58.100 0.115 0.000 1.182 75 Y CB -1.107 37.393 38.460 0.067 0.000 0.983 75 Y HN 0.189 nan 8.280 nan 0.000 0.524 76 A N -0.326 122.635 122.820 0.235 0.000 1.902 76 A HA -0.173 4.147 4.320 0.000 0.000 0.217 76 A C 2.164 179.970 177.584 0.369 0.000 1.181 76 A CA 1.423 53.594 52.037 0.223 0.000 0.623 76 A CB -1.301 17.781 19.000 0.136 0.000 0.818 76 A HN 0.526 nan 8.150 nan 0.000 0.443 77 F N -0.287 119.706 119.950 0.072 0.000 2.259 77 F HA -0.083 4.445 4.527 0.000 0.000 0.298 77 F C 2.782 178.757 175.800 0.292 0.000 1.088 77 F CA 0.231 58.296 58.000 0.109 0.000 1.358 77 F CB -0.024 38.968 39.000 -0.013 0.000 1.040 77 F HN 0.322 nan 8.300 nan 0.000 0.505 78 A N 0.480 123.608 122.820 0.513 0.000 2.019 78 A HA -0.250 4.070 4.320 0.000 0.000 0.219 78 A C 1.973 179.698 177.584 0.235 0.000 1.164 78 A CA 1.577 53.803 52.037 0.315 0.000 0.644 78 A CB -0.661 18.452 19.000 0.189 0.000 0.805 78 A HN 0.276 nan 8.150 nan 0.000 0.449 79 R N 0.925 121.547 120.500 0.203 0.000 2.105 79 R HA -0.143 4.197 4.340 0.000 0.000 0.239 79 R C 0.951 177.295 176.300 0.073 0.000 1.135 79 R CA 2.140 58.309 56.100 0.114 0.000 0.967 79 R CB -0.581 29.781 30.300 0.104 0.000 0.861 79 R HN 0.498 nan 8.270 nan 0.000 0.442 80 D N -0.243 120.213 120.400 0.092 0.000 2.347 80 D HA 0.115 4.755 4.640 0.000 0.000 0.215 80 D C 0.785 177.111 176.300 0.043 0.000 0.976 80 D CA 1.234 55.260 54.000 0.042 0.000 0.884 80 D CB -0.031 40.772 40.800 0.005 0.000 0.915 80 D HN 0.466 nan 8.370 nan 0.000 0.526 81 G N 1.065 109.920 108.800 0.092 0.000 2.795 81 G HA2 -0.039 3.922 3.960 0.000 0.000 0.664 81 G HA3 -0.039 3.922 3.960 0.000 0.000 0.664 81 G C -0.654 174.344 174.900 0.162 0.000 1.381 81 G CA -0.439 44.642 45.100 -0.032 0.000 0.853 81 G HN 0.243 nan 8.290 nan 0.000 0.545 82 F N -3.537 116.369 119.950 -0.075 0.000 2.672 82 F HA 0.810 5.337 4.527 0.000 0.000 0.311 82 F C 0.694 176.476 175.800 -0.030 0.000 1.113 82 F CA -0.350 57.635 58.000 -0.026 0.000 0.996 82 F CB 0.743 39.742 39.000 -0.002 0.000 1.286 82 F HN 1.290 nan 8.300 nan 0.000 0.441 83 A N 0.830 123.721 122.820 0.118 0.000 1.929 83 A HA 0.355 4.675 4.320 0.000 0.000 0.216 83 A C 0.923 178.579 177.584 0.119 0.000 1.176 83 A CA 1.774 53.847 52.037 0.060 0.000 0.628 83 A CB -0.661 18.389 19.000 0.083 0.000 0.816 83 A HN 1.159 nan 8.150 nan 0.000 0.444 84 T N -6.365 108.329 114.554 0.234 0.000 2.864 84 T HA 0.441 4.791 4.350 0.000 0.000 0.299 84 T C 0.617 175.459 174.700 0.236 0.000 1.166 84 T CA 0.249 62.478 62.100 0.217 0.000 1.007 84 T CB 1.168 70.157 68.868 0.202 0.000 1.219 84 T HN -0.060 nan 8.240 nan 0.000 0.506 85 T N 1.001 115.620 114.554 0.107 0.000 2.720 85 T HA -0.085 4.265 4.350 0.000 0.000 0.268 85 T C 1.626 176.269 174.700 -0.095 0.000 1.037 85 T CA 2.046 64.144 62.100 -0.002 0.000 1.144 85 T CB -0.428 68.385 68.868 -0.091 0.000 0.864 85 T HN 0.777 nan 8.240 nan 0.000 0.444 86 E N 0.897 120.944 120.200 -0.256 0.000 2.110 86 E HA -0.127 4.224 4.350 0.000 0.000 0.193 86 E C 2.174 178.584 176.600 -0.316 0.000 0.988 86 E CA 0.990 57.090 56.400 -0.500 0.000 0.804 86 E CB -0.164 28.692 29.700 -1.407 0.000 0.745 86 E HN 0.622 nan 8.360 nan 0.000 0.458 87 E N -0.291 119.828 120.200 -0.133 0.000 2.110 87 E HA -0.217 4.133 4.350 0.000 0.000 0.193 87 E C 1.747 178.362 176.600 0.025 0.000 0.988 87 E CA 0.790 57.200 56.400 0.017 0.000 0.804 87 E CB -0.143 29.643 29.700 0.143 0.000 0.745 87 E HN 0.270 nan 8.360 nan 0.000 0.458 88 F N 1.463 121.307 119.950 -0.178 0.000 2.113 88 F HA -0.083 4.444 4.527 0.000 0.000 0.297 88 F C 1.966 177.612 175.800 -0.257 0.000 1.103 88 F CA 1.201 59.011 58.000 -0.318 0.000 1.248 88 F CB -0.320 38.221 39.000 -0.765 0.000 0.999 88 F HN -0.001 nan 8.300 nan 0.000 0.475 89 L N -0.530 120.535 121.223 -0.264 0.000 2.083 89 L HA -0.238 4.102 4.340 0.000 0.000 0.209 89 L C 2.500 179.164 176.870 -0.343 0.000 1.083 89 L CA 1.052 55.706 54.840 -0.309 0.000 0.752 89 L CB -0.801 41.171 42.059 -0.144 0.000 0.899 89 L HN 0.202 nan 8.230 nan 0.000 0.433 90 L N -0.527 120.548 121.223 -0.247 0.000 2.046 90 L HA -0.218 4.122 4.340 0.000 0.000 0.208 90 L C 2.879 179.591 176.870 -0.264 0.000 1.077 90 L CA 1.207 55.917 54.840 -0.216 0.000 0.747 90 L CB -0.460 41.530 42.059 -0.115 0.000 0.896 90 L HN 0.239 nan 8.230 nan 0.000 0.432 91 R N 0.387 120.739 120.500 -0.246 0.000 2.073 91 R HA -0.179 4.161 4.340 0.000 0.000 0.234 91 R C 2.340 178.507 176.300 -0.221 0.000 1.134 91 R CA 1.459 57.422 56.100 -0.229 0.000 0.952 91 R CB -0.243 29.919 30.300 -0.229 0.000 0.850 91 R HN 0.293 nan 8.270 nan 0.000 0.433 92 L N -0.452 120.549 121.223 -0.371 0.000 1.994 92 L HA -0.115 4.225 4.340 0.000 0.000 0.208 92 L C 2.623 179.071 176.870 -0.703 0.000 1.071 92 L CA 1.579 56.148 54.840 -0.450 0.000 0.745 92 L CB -0.846 40.836 42.059 -0.629 0.000 0.892 92 L HN 0.460 nan 8.230 nan 0.000 0.431 93 G N -0.119 107.949 108.800 -1.221 0.000 2.440 93 G HA2 -0.264 3.696 3.960 0.000 0.000 0.218 93 G HA3 -0.264 3.696 3.960 0.000 0.000 0.218 93 G C 1.684 176.206 174.900 -0.629 0.000 1.154 93 G CA 0.774 44.861 45.100 -1.688 0.000 0.767 93 G HN 0.315 nan 8.290 nan 0.000 0.552 94 K N -0.617 119.564 120.400 -0.365 0.000 2.097 94 K HA -0.049 4.271 4.320 0.000 0.000 0.205 94 K C 2.192 178.704 176.600 -0.147 0.000 1.050 94 K CA 1.116 57.291 56.287 -0.186 0.000 0.938 94 K CB -0.236 32.178 32.500 -0.145 0.000 0.718 94 K HN 0.504 nan 8.250 nan 0.000 0.442 95 H N 0.224 119.151 119.070 -0.239 0.000 2.290 95 H HA -0.136 4.420 4.556 0.000 0.000 0.298 95 H C 1.594 176.774 175.328 -0.247 0.000 1.087 95 H CA 1.966 57.864 56.048 -0.250 0.000 1.291 95 H CB -0.193 29.414 29.762 -0.259 0.000 1.369 95 H HN 0.072 nan 8.280 nan 0.000 0.492 96 F N 0.407 120.275 119.950 -0.135 0.000 2.146 96 F HA -0.116 4.411 4.527 0.000 0.000 0.298 96 F C 2.942 178.798 175.800 0.093 0.000 1.096 96 F CA 1.682 59.716 58.000 0.057 0.000 1.275 96 F CB -0.985 38.181 39.000 0.277 0.000 1.008 96 F HN 0.419 nan 8.300 nan 0.000 0.480 97 T N -2.185 112.484 114.554 0.192 0.000 2.770 97 T HA -0.143 4.207 4.350 0.000 0.000 0.263 97 T C 1.689 176.370 174.700 -0.032 0.000 1.039 97 T CA 1.463 63.633 62.100 0.117 0.000 1.142 97 T CB -0.559 68.374 68.868 0.108 0.000 0.868 97 T HN 0.300 nan 8.240 nan 0.000 0.435 98 E N 1.024 121.159 120.200 -0.108 0.000 2.285 98 E HA 0.135 4.485 4.350 0.000 0.000 0.194 98 E C 2.357 178.781 176.600 -0.293 0.000 0.997 98 E CA 0.526 56.825 56.400 -0.169 0.000 0.845 98 E CB -0.323 29.288 29.700 -0.149 0.000 0.782 98 E HN 0.693 nan 8.360 nan 0.000 0.491 99 G N 0.129 108.663 108.800 -0.443 0.000 2.623 99 G HA2 -0.027 3.933 3.960 0.000 0.000 0.214 99 G HA3 -0.027 3.933 3.960 0.000 0.000 0.214 99 G C 0.098 174.308 174.900 -1.149 0.000 1.138 99 G CA 0.054 44.661 45.100 -0.822 0.000 0.794 99 G HN 0.013 nan 8.290 nan 0.000 0.535 100 F N -0.048 119.650 119.950 -0.420 0.000 2.536 100 F HA 0.383 4.910 4.527 0.000 0.000 0.322 100 F C 0.474 175.805 175.800 -0.782 0.000 1.144 100 F CA -1.280 56.254 58.000 -0.777 0.000 0.924 100 F CB 1.832 40.274 39.000 -0.930 0.000 1.181 100 F HN -0.166 nan 8.300 nan 0.000 0.438 101 D N 2.102 122.128 120.400 -0.622 0.000 2.116 101 D HA -0.203 4.437 4.640 0.000 0.000 0.193 101 D C 1.851 178.000 176.300 -0.251 0.000 0.998 101 D CA 2.183 55.994 54.000 -0.315 0.000 0.836 101 D CB -0.055 40.676 40.800 -0.114 0.000 0.951 101 D HN 0.779 nan 8.370 nan 0.000 0.449 102 W N 0.910 122.132 121.300 -0.130 0.000 2.699 102 W HA 0.152 4.812 4.660 0.000 0.000 0.249 102 W C 0.340 176.712 176.519 -0.245 0.000 1.280 102 W CA -0.219 56.935 57.345 -0.317 0.000 1.345 102 W CB -0.651 28.363 29.460 -0.743 0.000 1.128 102 W HN -0.336 nan 8.180 nan 0.000 0.642 103 V N 3.392 123.141 119.914 -0.276 0.000 2.353 103 V HA 0.105 4.225 4.120 0.000 0.000 0.264 103 V C 1.304 177.409 176.094 0.018 0.000 1.049 103 V CA 0.596 62.894 62.300 -0.004 0.000 0.896 103 V CB 0.604 32.498 31.823 0.118 0.000 1.025 103 V HN 0.329 nan 8.190 nan 0.000 0.475 104 T N 0.915 115.493 114.554 0.041 0.000 3.044 104 T HA 0.488 4.838 4.350 0.000 0.000 0.250 104 T C 0.769 175.526 174.700 0.094 0.000 1.081 104 T CA 0.502 62.627 62.100 0.042 0.000 1.040 104 T CB 0.588 69.465 68.868 0.016 0.000 0.962 104 T HN 0.938 nan 8.240 nan 0.000 0.506 105 G N -1.160 107.730 108.800 0.150 0.000 2.348 105 G HA2 0.592 4.552 3.960 0.000 0.000 0.296 105 G HA3 0.592 4.552 3.960 0.000 0.000 0.296 105 G C -0.603 174.402 174.900 0.176 0.000 1.258 105 G CA -0.134 45.085 45.100 0.199 0.000 0.868 105 G HN 0.948 nan 8.290 nan 0.000 0.488 106 G N -1.317 107.489 108.800 0.010 0.000 2.327 106 G HA2 0.605 4.565 3.960 0.000 0.000 0.291 106 G HA3 0.605 4.565 3.960 0.000 0.000 0.291 106 G C -1.737 172.724 174.900 -0.731 0.000 1.290 106 G CA -0.097 44.682 45.100 -0.534 0.000 0.857 106 G HN 0.868 nan 8.290 nan 0.000 0.520 107 R N -0.343 119.477 120.500 -1.133 0.000 2.538 107 R HA 0.549 4.889 4.340 0.000 0.000 0.292 107 R C -1.662 174.071 176.300 -0.945 0.000 1.008 107 R CA -0.828 54.850 56.100 -0.703 0.000 0.896 107 R CB 1.250 31.308 30.300 -0.404 0.000 1.187 107 R HN 0.530 nan 8.270 nan 0.000 0.440 108 W N 3.685 124.909 121.300 -0.127 0.000 2.538 108 W HA 0.648 5.308 4.660 0.000 0.000 0.322 108 W C -0.706 175.723 176.519 -0.150 0.000 1.028 108 W CA -0.760 56.498 57.345 -0.146 0.000 1.228 108 W CB 2.159 31.535 29.460 -0.140 0.000 1.356 108 W HN 0.652 nan 8.180 nan 0.000 0.452 109 A N 2.170 124.979 122.820 -0.017 0.000 2.430 109 A HA 1.035 5.355 4.320 0.000 0.000 0.300 109 A C -1.280 176.263 177.584 -0.068 0.000 1.124 109 A CA -0.637 51.361 52.037 -0.065 0.000 0.766 109 A CB 1.933 20.871 19.000 -0.102 0.000 1.328 109 A HN 0.799 nan 8.150 nan 0.000 0.424 110 A N 0.225 122.981 122.820 -0.106 0.000 2.594 110 A HA 0.653 4.973 4.320 0.000 0.000 0.296 110 A C -1.261 176.196 177.584 -0.211 0.000 1.061 110 A CA -0.432 51.524 52.037 -0.135 0.000 0.689 110 A CB 1.050 19.982 19.000 -0.114 0.000 1.280 110 A HN 0.776 nan 8.150 nan 0.000 0.406 111 Q N 0.700 120.323 119.800 -0.296 0.000 2.282 111 Q HA 0.526 4.866 4.340 0.000 0.000 0.260 111 Q C -0.721 174.813 176.000 -0.777 0.000 0.964 111 Q CA -0.439 55.074 55.803 -0.484 0.000 0.880 111 Q CB 2.271 30.724 28.738 -0.475 0.000 1.286 111 Q HN 0.713 nan 8.270 nan 0.000 0.445 112 Q N 2.850 122.175 119.800 -0.792 0.000 2.331 112 Q HA 0.436 4.776 4.340 0.000 0.000 0.267 112 Q C -1.593 173.794 176.000 -1.022 0.000 1.006 112 Q CA -0.441 54.874 55.803 -0.814 0.000 0.818 112 Q CB 0.938 29.308 28.738 -0.613 0.000 1.276 112 Q HN 0.507 nan 8.270 nan 0.000 0.450 113 F N 3.046 122.757 119.950 -0.398 0.000 2.443 113 F HA 0.476 5.004 4.527 0.000 0.000 0.335 113 F C -0.440 175.101 175.800 -0.432 0.000 1.104 113 F CA -0.885 56.888 58.000 -0.378 0.000 1.013 113 F CB 0.986 39.886 39.000 -0.167 0.000 1.136 113 F HN 0.436 nan 8.300 nan 0.000 0.470 114 F N 0.877 120.885 119.950 0.097 0.000 2.379 114 F HA 0.467 4.994 4.527 0.000 0.000 0.332 114 F C -0.694 175.061 175.800 -0.076 0.000 1.096 114 F CA -0.811 57.237 58.000 0.080 0.000 1.105 114 F CB 0.974 40.018 39.000 0.074 0.000 1.189 114 F HN 0.357 nan 8.300 nan 0.000 0.515 115 W N 1.225 122.685 121.300 0.267 0.000 2.936 115 W HA 0.456 5.116 4.660 0.000 0.000 0.338 115 W C -1.147 175.525 176.519 0.255 0.000 1.121 115 W CA -0.595 56.872 57.345 0.203 0.000 1.209 115 W CB 1.459 30.962 29.460 0.072 0.000 1.420 115 W HN 0.271 nan 8.180 nan 0.000 0.516 116 D N 1.279 121.977 120.400 0.496 0.000 2.457 116 D HA 0.376 5.016 4.640 0.000 0.000 0.240 116 D C -0.243 176.297 176.300 0.400 0.000 1.041 116 D CA -0.921 53.299 54.000 0.368 0.000 0.861 116 D CB 1.696 42.624 40.800 0.215 0.000 1.394 116 D HN 0.132 nan 8.370 nan 0.000 0.473 117 R N 0.803 121.462 120.500 0.264 0.000 2.543 117 R HA 0.324 4.664 4.340 0.000 0.000 0.277 117 R C 0.230 176.544 176.300 0.024 0.000 1.074 117 R CA -0.285 55.837 56.100 0.037 0.000 1.076 117 R CB 0.809 31.083 30.300 -0.043 0.000 0.993 117 R HN 0.337 nan 8.270 nan 0.000 0.459 118 I N 3.285 123.825 120.570 -0.052 0.000 2.347 118 I HA -0.044 4.126 4.170 0.000 0.000 0.294 118 I C 0.087 176.199 176.117 -0.008 0.000 1.090 118 I CA 0.289 61.582 61.300 -0.012 0.000 1.314 118 I CB 0.008 37.980 38.000 -0.047 0.000 1.423 118 I HN 0.756 nan 8.210 nan 0.000 0.503 119 N N 4.808 123.513 118.700 0.007 0.000 2.705 119 N HA -0.252 4.488 4.740 0.000 0.000 0.255 119 N C 0.154 175.655 175.510 -0.015 0.000 1.008 119 N CA 0.718 53.769 53.050 0.002 0.000 0.742 119 N CB -0.749 37.740 38.487 0.003 0.000 0.906 119 N HN 0.792 nan 8.380 nan 0.000 0.541 120 D N -1.325 119.064 120.400 -0.018 0.000 2.983 120 D HA -0.277 4.364 4.640 0.000 0.000 0.225 120 D C -0.059 176.188 176.300 -0.088 0.000 1.174 120 D CA 1.121 55.097 54.000 -0.040 0.000 0.831 120 D CB -0.803 39.977 40.800 -0.034 0.000 1.104 120 D HN 0.625 nan 8.370 nan 0.000 0.421 121 H N 0.397 119.338 119.070 -0.214 0.000 2.897 121 H HA 0.023 4.579 4.556 0.000 0.000 0.347 121 H C 0.953 176.051 175.328 -0.383 0.000 1.068 121 H CA 0.922 56.784 56.048 -0.309 0.000 1.426 121 H CB 0.918 30.457 29.762 -0.371 0.000 1.410 121 H HN 0.070 nan 8.280 nan 0.000 0.597 122 D N 1.235 121.434 120.400 -0.335 0.000 2.178 122 D HA -0.134 4.506 4.640 0.000 0.000 0.201 122 D C 1.052 177.282 176.300 -0.116 0.000 0.980 122 D CA 1.472 55.364 54.000 -0.181 0.000 0.842 122 D CB 0.067 40.766 40.800 -0.168 0.000 0.948 122 D HN 0.746 nan 8.370 nan 0.000 0.472 123 H N -2.678 116.372 119.070 -0.034 0.000 3.038 123 H HA 0.670 5.226 4.556 0.000 0.000 0.238 123 H C -0.883 174.226 175.328 -0.365 0.000 1.246 123 H CA -0.489 55.431 56.048 -0.214 0.000 0.966 123 H CB -0.215 29.351 29.762 -0.325 0.000 2.394 123 H HN -0.057 nan 8.280 nan 0.000 0.633 124 A N 1.328 123.636 122.820 -0.854 0.000 2.359 124 A HA 0.637 4.957 4.320 0.000 0.000 0.303 124 A C -1.647 175.514 177.584 -0.705 0.000 1.066 124 A CA -0.480 51.169 52.037 -0.647 0.000 0.730 124 A CB 1.230 19.707 19.000 -0.872 0.000 1.211 124 A HN 0.203 nan 8.150 nan 0.000 0.439 125 F N 0.621 120.584 119.950 0.022 0.000 2.640 125 F HA 0.798 5.325 4.527 0.000 0.000 0.324 125 F C 0.605 176.611 175.800 0.343 0.000 1.077 125 F CA -0.652 57.459 58.000 0.184 0.000 0.965 125 F CB 2.195 41.325 39.000 0.217 0.000 1.351 125 F HN 0.595 nan 8.300 nan 0.000 0.487 126 S N 0.550 116.625 115.700 0.626 0.000 2.548 126 S HA 0.653 5.123 4.470 0.000 0.000 0.286 126 S C -1.020 173.723 174.600 0.238 0.000 1.098 126 S CA -1.092 57.356 58.200 0.414 0.000 0.930 126 S CB 2.078 65.394 63.200 0.194 0.000 1.070 126 S HN 0.514 nan 8.310 nan 0.000 0.480 127 R N 2.173 122.526 120.500 -0.246 0.000 2.442 127 R HA 0.257 4.597 4.340 0.000 0.000 0.291 127 R C -0.399 175.739 176.300 -0.271 0.000 1.069 127 R CA -0.120 55.558 56.100 -0.703 0.000 1.022 127 R CB 0.039 29.837 30.300 -0.837 0.000 0.976 127 R HN 0.803 nan 8.270 nan 0.000 0.443 128 N N 2.751 121.340 118.700 -0.185 0.000 2.589 128 N HA 0.066 4.806 4.740 0.000 0.000 0.232 128 N C -0.251 175.251 175.510 -0.013 0.000 1.015 128 N CA -0.089 52.946 53.050 -0.025 0.000 0.931 128 N CB 0.582 39.115 38.487 0.076 0.000 1.150 128 N HN 0.355 nan 8.380 nan 0.000 0.512 129 K N 1.052 121.424 120.400 -0.046 0.000 2.417 129 K HA 0.142 4.462 4.320 0.000 0.000 0.196 129 K C 0.858 177.474 176.600 0.027 0.000 1.023 129 K CA 0.015 56.287 56.287 -0.024 0.000 1.122 129 K CB 0.384 32.840 32.500 -0.074 0.000 0.850 129 K HN 0.345 nan 8.250 nan 0.000 0.521 130 S N 1.521 117.242 115.700 0.036 0.000 2.507 130 S HA -0.103 4.367 4.470 0.000 0.000 0.235 130 S C 0.302 174.938 174.600 0.060 0.000 0.988 130 S CA 0.719 58.936 58.200 0.028 0.000 0.944 130 S CB -0.302 62.901 63.200 0.006 0.000 0.762 130 S HN 0.523 nan 8.310 nan 0.000 0.526 131 E N -1.180 119.102 120.200 0.137 0.000 2.396 131 E HA 0.514 4.864 4.350 0.000 0.000 0.280 131 E C -1.947 174.849 176.600 0.326 0.000 1.065 131 E CA -0.935 55.583 56.400 0.196 0.000 0.831 131 E CB 1.265 31.079 29.700 0.189 0.000 1.272 131 E HN -0.111 nan 8.360 nan 0.000 0.443 132 V N 1.320 121.405 119.914 0.284 0.000 2.577 132 V HA 0.485 4.605 4.120 0.000 0.000 0.303 132 V C -0.230 175.973 176.094 0.183 0.000 1.042 132 V CA -0.796 61.634 62.300 0.217 0.000 0.872 132 V CB 1.666 33.581 31.823 0.153 0.000 0.998 132 V HN 0.698 nan 8.190 nan 0.000 0.423 133 R N 2.706 123.237 120.500 0.052 0.000 2.410 133 R HA 0.704 5.044 4.340 0.000 0.000 0.288 133 R C -0.169 176.031 176.300 -0.166 0.000 1.051 133 R CA -0.044 56.049 56.100 -0.011 0.000 1.021 133 R CB 1.371 31.488 30.300 -0.306 0.000 1.032 133 R HN 0.905 nan 8.270 nan 0.000 0.481 134 T N 0.092 114.575 114.554 -0.119 0.000 2.907 134 T HA 0.824 5.174 4.350 0.000 0.000 0.292 134 T C -0.997 173.581 174.700 -0.203 0.000 1.043 134 T CA -0.887 61.109 62.100 -0.173 0.000 1.003 134 T CB 2.007 70.793 68.868 -0.137 0.000 1.084 134 T HN 0.672 nan 8.240 nan 0.000 0.483 135 A N 1.286 123.988 122.820 -0.197 0.000 2.517 135 A HA 0.746 5.066 4.320 0.000 0.000 0.297 135 A C -1.293 176.190 177.584 -0.168 0.000 1.050 135 A CA -0.772 51.147 52.037 -0.197 0.000 0.694 135 A CB 1.765 20.651 19.000 -0.190 0.000 1.277 135 A HN 1.017 nan 8.150 nan 0.000 0.400 136 V N 2.244 122.054 119.914 -0.175 0.000 2.686 136 V HA 0.652 4.772 4.120 0.000 0.000 0.306 136 V C -1.122 174.904 176.094 -0.112 0.000 1.065 136 V CA -0.498 61.717 62.300 -0.141 0.000 0.894 136 V CB 1.657 33.372 31.823 -0.180 0.000 1.004 136 V HN 0.981 nan 8.190 nan 0.000 0.424 137 L N 3.853 125.063 121.223 -0.022 0.000 2.356 137 L HA 0.715 5.055 4.340 0.000 0.000 0.277 137 L C -0.519 176.426 176.870 0.125 0.000 0.996 137 L CA 0.196 55.066 54.840 0.050 0.000 0.822 137 L CB 1.815 43.936 42.059 0.104 0.000 1.256 137 L HN 0.727 nan 8.230 nan 0.000 0.413 138 E N 5.721 125.970 120.200 0.082 0.000 2.224 138 E HA 0.497 4.847 4.350 0.000 0.000 0.265 138 E C -1.230 175.467 176.600 0.161 0.000 0.878 138 E CA -0.531 55.925 56.400 0.093 0.000 0.759 138 E CB 2.388 32.092 29.700 0.006 0.000 1.164 138 E HN 0.568 nan 8.360 nan 0.000 0.414 139 I N 1.635 122.353 120.570 0.248 0.000 2.441 139 I HA 0.251 4.421 4.170 0.000 0.000 0.295 139 I C -0.130 176.078 176.117 0.150 0.000 0.994 139 I CA -0.493 60.937 61.300 0.217 0.000 1.144 139 I CB 1.932 40.108 38.000 0.294 0.000 1.314 139 I HN 0.276 nan 8.210 nan 0.000 0.445 140 S N 4.201 119.963 115.700 0.103 0.000 2.620 140 S HA 0.624 5.094 4.470 0.000 0.000 0.244 140 S C 0.196 174.829 174.600 0.054 0.000 1.192 140 S CA 0.306 58.546 58.200 0.067 0.000 1.148 140 S CB 0.513 63.737 63.200 0.041 0.000 1.106 140 S HN 1.137 nan 8.310 nan 0.000 0.474 141 G N 3.923 112.753 108.800 0.051 0.000 2.574 141 G HA2 -0.340 3.620 3.960 0.000 0.000 0.301 141 G HA3 -0.340 3.620 3.960 0.000 0.000 0.301 141 G C 1.077 175.998 174.900 0.034 0.000 1.166 141 G CA 0.931 46.051 45.100 0.033 0.000 0.971 141 G HN 1.754 nan 8.290 nan 0.000 0.542 142 S N 0.598 116.316 115.700 0.029 0.000 2.535 142 S HA 0.374 4.844 4.470 0.000 0.000 0.214 142 S C 0.663 175.287 174.600 0.040 0.000 0.980 142 S CA 1.177 59.393 58.200 0.026 0.000 0.907 142 S CB 0.466 63.676 63.200 0.018 0.000 0.790 142 S HN 0.925 nan 8.310 nan 0.000 0.510 143 E N 1.543 121.774 120.200 0.052 0.000 2.313 143 E HA 0.206 4.556 4.350 0.000 0.000 0.276 143 E C -0.911 175.740 176.600 0.085 0.000 1.031 143 E CA -0.322 56.121 56.400 0.071 0.000 0.857 143 E CB 0.512 30.261 29.700 0.082 0.000 1.040 143 E HN 0.442 nan 8.360 nan 0.000 0.408 144 Q N 2.446 122.297 119.800 0.085 0.000 2.327 144 Q HA 0.557 4.897 4.340 0.000 0.000 0.270 144 Q C -1.308 174.742 176.000 0.082 0.000 1.022 144 Q CA -0.848 55.005 55.803 0.083 0.000 0.773 144 Q CB 2.130 30.905 28.738 0.061 0.000 1.251 144 Q HN 0.526 nan 8.270 nan 0.000 0.457 145 A N 3.921 126.781 122.820 0.065 0.000 2.318 145 A HA 0.758 5.078 4.320 0.000 0.000 0.324 145 A C -0.718 176.834 177.584 -0.055 0.000 1.170 145 A CA -0.555 51.467 52.037 -0.024 0.000 0.810 145 A CB 0.659 19.595 19.000 -0.106 0.000 1.198 145 A HN 0.766 nan 8.150 nan 0.000 0.484 146 I N 2.506 123.062 120.570 -0.023 0.000 2.465 146 I HA 0.437 4.607 4.170 0.000 0.000 0.291 146 I C -0.895 175.158 176.117 -0.107 0.000 1.014 146 I CA -0.874 60.424 61.300 -0.004 0.000 1.093 146 I CB 2.168 40.276 38.000 0.180 0.000 1.267 146 I HN 0.304 nan 8.210 nan 0.000 0.431 147 V N 5.304 125.062 119.914 -0.260 0.000 2.487 147 V HA 0.722 4.842 4.120 0.000 0.000 0.298 147 V C 0.043 175.868 176.094 -0.449 0.000 1.028 147 V CA -0.417 61.622 62.300 -0.434 0.000 0.860 147 V CB 1.676 33.163 31.823 -0.561 0.000 0.991 147 V HN 0.839 nan 8.190 nan 0.000 0.427 148 A N 3.529 125.893 122.820 -0.761 0.000 2.337 148 A HA 1.040 5.361 4.320 0.000 0.000 0.331 148 A C 0.147 176.916 177.584 -1.358 0.000 1.137 148 A CA 0.024 51.585 52.037 -0.793 0.000 0.807 148 A CB 1.880 20.604 19.000 -0.459 0.000 1.250 148 A HN 1.218 nan 8.150 nan 0.000 0.468 149 G N -0.861 107.428 108.800 -0.851 0.000 2.663 149 G HA2 0.590 4.550 3.960 0.000 0.000 0.299 149 G HA3 0.590 4.550 3.960 0.000 0.000 0.299 149 G C -1.665 173.190 174.900 -0.075 0.000 1.372 149 G CA -0.319 44.369 45.100 -0.687 0.000 0.781 149 G HN 1.139 nan 8.290 nan 0.000 0.491 150 I N -0.089 120.553 120.570 0.120 0.000 2.722 150 I HA 0.680 4.850 4.170 0.000 0.000 0.295 150 I C -1.146 175.057 176.117 0.143 0.000 1.161 150 I CA -0.809 60.647 61.300 0.260 0.000 1.032 150 I CB 2.246 40.439 38.000 0.322 0.000 1.244 150 I HN 0.881 nan 8.210 nan 0.000 0.421 151 E N 4.337 124.614 120.200 0.128 0.000 2.430 151 E HA 0.545 4.896 4.350 0.000 0.000 0.279 151 E C 0.084 176.725 176.600 0.068 0.000 1.003 151 E CA -0.520 55.923 56.400 0.071 0.000 0.801 151 E CB 1.710 31.438 29.700 0.047 0.000 1.313 151 E HN 0.923 nan 8.360 nan 0.000 0.459 152 G N 0.361 109.177 108.800 0.026 0.000 2.168 152 G HA2 -0.279 3.681 3.960 0.000 0.000 0.263 152 G HA3 -0.279 3.681 3.960 0.000 0.000 0.263 152 G C -0.188 174.712 174.900 -0.000 0.000 0.977 152 G CA 0.482 45.590 45.100 0.013 0.000 0.659 152 G HN 0.449 nan 8.290 nan 0.000 0.533 153 L N 2.810 124.027 121.223 -0.010 0.000 2.312 153 L HA 0.622 4.962 4.340 0.000 0.000 0.287 153 L C 0.518 177.325 176.870 -0.104 0.000 1.091 153 L CA -0.200 54.616 54.840 -0.039 0.000 0.846 153 L CB 0.402 42.443 42.059 -0.031 0.000 1.219 153 L HN 0.088 nan 8.230 nan 0.000 0.439 154 T N 5.150 119.642 114.554 -0.103 0.000 2.817 154 T HA 0.575 4.925 4.350 0.000 0.000 0.293 154 T C -0.148 174.444 174.700 -0.181 0.000 0.964 154 T CA -0.198 61.817 62.100 -0.141 0.000 1.085 154 T CB 0.962 69.771 68.868 -0.099 0.000 0.921 154 T HN 0.529 nan 8.240 nan 0.000 0.502 155 V N 2.112 121.858 119.914 -0.281 0.000 3.040 155 V HA 0.921 5.042 4.120 0.000 0.000 0.312 155 V C -0.992 174.963 176.094 -0.231 0.000 1.115 155 V CA -1.184 60.917 62.300 -0.330 0.000 0.998 155 V CB 2.079 33.470 31.823 -0.719 0.000 1.042 155 V HN 0.861 nan 8.190 nan 0.000 0.433 156 L N 1.970 123.177 121.223 -0.027 0.000 2.549 156 L HA 0.692 5.032 4.340 0.000 0.000 0.259 156 L C -1.360 175.578 176.870 0.114 0.000 0.934 156 L CA -0.578 54.283 54.840 0.034 0.000 0.865 156 L CB 2.215 44.180 42.059 -0.157 0.000 1.352 156 L HN 1.042 nan 8.230 nan 0.000 0.410 157 K N 1.396 121.833 120.400 0.062 0.000 2.345 157 K HA 0.431 4.751 4.320 0.000 0.000 0.255 157 K C 0.133 176.662 176.600 -0.118 0.000 0.934 157 K CA -0.336 55.927 56.287 -0.039 0.000 0.801 157 K CB 1.907 34.322 32.500 -0.141 0.000 1.137 157 K HN 0.545 nan 8.250 nan 0.000 0.424 158 S N 0.925 116.559 115.700 -0.110 0.000 2.522 158 S HA -0.047 4.423 4.470 0.000 0.000 0.227 158 S C 0.753 175.310 174.600 -0.071 0.000 0.986 158 S CA 0.578 58.697 58.200 -0.135 0.000 0.929 158 S CB -0.110 63.039 63.200 -0.085 0.000 0.769 158 S HN 0.798 nan 8.310 nan 0.000 0.529 159 T N -1.247 113.278 114.554 -0.049 0.000 2.661 159 T HA 0.513 4.863 4.350 0.000 0.000 0.305 159 T C 0.083 174.769 174.700 -0.023 0.000 1.441 159 T CA 0.319 62.416 62.100 -0.006 0.000 0.999 159 T CB 0.837 69.728 68.868 0.037 0.000 1.650 159 T HN 1.018 nan 8.240 nan 0.000 0.489 160 G N 0.897 109.715 108.800 0.030 0.000 2.149 160 G HA2 -0.058 3.902 3.960 0.000 0.000 0.235 160 G HA3 -0.058 3.902 3.960 0.000 0.000 0.235 160 G C 0.011 174.799 174.900 -0.188 0.000 1.018 160 G CA 0.766 45.891 45.100 0.043 0.000 0.728 160 G HN 1.191 nan 8.290 nan 0.000 0.508 161 S N -0.641 114.969 115.700 -0.150 0.000 2.571 161 S HA 0.699 5.169 4.470 0.000 0.000 0.284 161 S C -0.537 174.021 174.600 -0.070 0.000 1.128 161 S CA -0.362 57.728 58.200 -0.183 0.000 0.970 161 S CB 1.637 64.761 63.200 -0.126 0.000 1.039 161 S HN 0.394 nan 8.310 nan 0.000 0.485 162 E N 2.038 122.195 120.200 -0.071 0.000 2.369 162 E HA 0.599 4.949 4.350 0.000 0.000 0.270 162 E C -1.859 174.828 176.600 0.144 0.000 0.909 162 E CA -0.771 55.677 56.400 0.079 0.000 0.775 162 E CB 2.179 31.946 29.700 0.112 0.000 1.270 162 E HN 0.456 nan 8.360 nan 0.000 0.445 163 F N 2.694 122.649 119.950 0.008 0.000 2.991 163 F HA 0.290 4.817 4.527 0.000 0.000 0.355 163 F C -1.556 174.378 175.800 0.224 0.000 1.262 163 F CA -0.194 57.811 58.000 0.009 0.000 1.127 163 F CB 0.737 39.766 39.000 0.048 0.000 1.447 163 F HN 0.637 nan 8.300 nan 0.000 0.584 164 H N 1.734 120.689 119.070 -0.192 0.000 2.981 164 H HA 0.696 5.252 4.556 0.000 0.000 0.327 164 H C 0.392 175.533 175.328 -0.311 0.000 1.342 164 H CA -1.298 54.624 56.048 -0.210 0.000 1.123 164 H CB 1.385 31.082 29.762 -0.108 0.000 1.851 164 H HN 0.801 nan 8.280 nan 0.000 0.531 165 G N -0.595 108.056 108.800 -0.250 0.000 2.176 165 G HA2 -0.253 3.707 3.960 0.000 0.000 0.253 165 G HA3 -0.253 3.707 3.960 0.000 0.000 0.253 165 G C 0.016 174.775 174.900 -0.234 0.000 0.979 165 G CA 0.166 45.154 45.100 -0.186 0.000 0.641 165 G HN 0.851 nan 8.290 nan 0.000 0.530 166 F N 1.072 120.882 119.950 -0.234 0.000 2.406 166 F HA 0.723 5.250 4.527 0.000 0.000 0.327 166 F C -0.870 174.895 175.800 -0.059 0.000 1.153 166 F CA -2.888 55.017 58.000 -0.159 0.000 1.218 166 F CB -0.510 38.373 39.000 -0.195 0.000 1.215 166 F HN 0.039 nan 8.300 nan 0.000 0.570 167 P HA 0.221 nan 4.420 nan 0.000 0.271 167 P C -1.265 176.126 177.300 0.152 0.000 1.218 167 P CA -0.461 62.694 63.100 0.092 0.000 0.780 167 P CB 0.844 32.605 31.700 0.101 0.000 0.901 168 R N 2.166 122.704 120.500 0.063 0.000 2.310 168 R HA 0.252 4.592 4.340 0.000 0.000 0.316 168 R C 0.279 176.616 176.300 0.062 0.000 1.004 168 R CA -0.631 55.520 56.100 0.086 0.000 0.900 168 R CB 0.862 31.172 30.300 0.017 0.000 1.152 168 R HN 0.569 nan 8.270 nan 0.000 0.513 169 D N 1.906 122.359 120.400 0.089 0.000 2.539 169 D HA 0.024 4.664 4.640 0.000 0.000 0.276 169 D C 0.747 177.036 176.300 -0.020 0.000 1.206 169 D CA -0.767 53.261 54.000 0.046 0.000 1.081 169 D CB 0.767 41.628 40.800 0.102 0.000 1.142 169 D HN 0.318 nan 8.370 nan 0.000 0.595 170 K N -1.107 119.202 120.400 -0.152 0.000 2.442 170 K HA -0.146 4.174 4.320 0.000 0.000 0.198 170 K C 0.601 176.959 176.600 -0.403 0.000 1.042 170 K CA 1.054 57.148 56.287 -0.322 0.000 0.958 170 K CB -0.470 31.733 32.500 -0.495 0.000 0.766 170 K HN 0.329 nan 8.250 nan 0.000 0.474 171 Y N 1.507 121.832 120.300 0.042 0.000 2.524 171 Y HA 0.220 4.770 4.550 0.000 0.000 0.266 171 Y C 0.003 175.938 175.900 0.058 0.000 1.180 171 Y CA -0.384 57.740 58.100 0.041 0.000 1.244 171 Y CB 0.615 39.096 38.460 0.034 0.000 1.125 171 Y HN -0.111 nan 8.280 nan 0.000 0.524 172 T N 0.173 114.822 114.554 0.159 0.000 2.767 172 T HA 0.297 4.647 4.350 0.000 0.000 0.288 172 T C 1.071 175.859 174.700 0.146 0.000 0.963 172 T CA 0.040 62.247 62.100 0.178 0.000 1.019 172 T CB 1.292 70.294 68.868 0.223 0.000 0.923 172 T HN 0.399 nan 8.240 nan 0.000 0.468 173 T N 0.268 114.914 114.554 0.153 0.000 2.993 173 T HA 0.204 4.554 4.350 0.000 0.000 0.260 173 T C 0.518 175.314 174.700 0.160 0.000 0.939 173 T CA -0.465 61.710 62.100 0.124 0.000 0.886 173 T CB -0.141 68.778 68.868 0.086 0.000 1.209 173 T HN 0.314 nan 8.240 nan 0.000 0.518 174 L N 3.655 125.000 121.223 0.202 0.000 2.540 174 L HA 0.268 4.608 4.340 0.000 0.000 0.276 174 L C -0.104 176.984 176.870 0.364 0.000 1.212 174 L CA 0.423 55.408 54.840 0.241 0.000 0.893 174 L CB 0.144 42.296 42.059 0.155 0.000 1.138 174 L HN 0.203 nan 8.230 nan 0.000 0.491 175 Q N 4.582 124.554 119.800 0.287 0.000 2.261 175 Q HA 0.241 4.581 4.340 0.000 0.000 0.252 175 Q C -0.339 175.865 176.000 0.340 0.000 0.915 175 Q CA -0.263 55.693 55.803 0.255 0.000 0.915 175 Q CB 1.048 29.885 28.738 0.165 0.000 1.204 175 Q HN 0.641 nan 8.270 nan 0.000 0.421 176 E N 0.778 121.135 120.200 0.262 0.000 2.418 176 E HA 0.167 4.517 4.350 0.000 0.000 0.261 176 E C -0.202 176.546 176.600 0.247 0.000 1.070 176 E CA 0.346 56.907 56.400 0.268 0.000 0.931 176 E CB 0.720 30.454 29.700 0.057 0.000 0.954 176 E HN 0.384 nan 8.360 nan 0.000 0.439 177 T N -0.651 114.084 114.554 0.303 0.000 2.889 177 T HA 0.255 4.605 4.350 0.000 0.000 0.315 177 T C 0.029 174.905 174.700 0.293 0.000 1.291 177 T CA -0.396 61.855 62.100 0.252 0.000 1.028 177 T CB 1.505 70.523 68.868 0.249 0.000 1.235 177 T HN 0.550 nan 8.240 nan 0.000 0.491 178 T N -0.695 113.990 114.554 0.219 0.000 3.040 178 T HA 0.377 4.727 4.350 0.000 0.000 0.266 178 T C -0.252 174.555 174.700 0.180 0.000 1.005 178 T CA -0.229 62.006 62.100 0.226 0.000 0.906 178 T CB 0.158 69.122 68.868 0.159 0.000 1.082 178 T HN 0.464 nan 8.240 nan 0.000 0.531 179 D N 1.435 121.933 120.400 0.163 0.000 2.613 179 D HA 0.347 4.987 4.640 0.000 0.000 0.230 179 D C -0.774 175.618 176.300 0.153 0.000 1.365 179 D CA -0.381 53.703 54.000 0.141 0.000 0.976 179 D CB 1.891 42.771 40.800 0.133 0.000 1.415 179 D HN 0.644 nan 8.370 nan 0.000 0.589 180 R N 2.243 122.814 120.500 0.118 0.000 2.734 180 R HA 0.584 4.924 4.340 0.000 0.000 0.271 180 R C -0.851 175.460 176.300 0.018 0.000 1.021 180 R CA -0.890 55.284 56.100 0.124 0.000 0.893 180 R CB 0.909 31.289 30.300 0.134 0.000 1.244 180 R HN 0.136 nan 8.270 nan 0.000 0.464 181 I N 1.800 122.338 120.570 -0.053 0.000 2.519 181 I HA 0.159 4.329 4.170 0.000 0.000 0.287 181 I C -0.578 175.443 176.117 -0.159 0.000 1.047 181 I CA -0.802 60.362 61.300 -0.226 0.000 1.381 181 I CB 1.371 39.047 38.000 -0.539 0.000 1.417 181 I HN 0.445 nan 8.210 nan 0.000 0.540 182 L N 7.525 128.659 121.223 -0.148 0.000 2.345 182 L HA 0.686 5.026 4.340 0.000 0.000 0.274 182 L C -0.538 176.332 176.870 -0.000 0.000 0.999 182 L CA -0.087 54.711 54.840 -0.070 0.000 0.849 182 L CB 1.020 43.038 42.059 -0.068 0.000 1.220 182 L HN 0.614 nan 8.230 nan 0.000 0.422 183 A N 3.165 125.945 122.820 -0.066 0.000 2.371 183 A HA 0.889 5.209 4.320 0.000 0.000 0.311 183 A C -0.469 177.061 177.584 -0.090 0.000 1.068 183 A CA -0.264 51.719 52.037 -0.090 0.000 0.744 183 A CB 1.749 20.626 19.000 -0.205 0.000 1.239 183 A HN 0.656 nan 8.150 nan 0.000 0.435 184 T N 0.096 114.557 114.554 -0.154 0.000 2.762 184 T HA 0.509 4.859 4.350 0.000 0.000 0.301 184 T C -2.104 172.464 174.700 -0.218 0.000 1.299 184 T CA -0.554 61.441 62.100 -0.176 0.000 1.005 184 T CB 1.511 70.293 68.868 -0.144 0.000 1.377 184 T HN 0.526 nan 8.240 nan 0.000 0.504 185 D N 2.111 122.402 120.400 -0.182 0.000 2.414 185 D HA 0.374 5.014 4.640 0.000 0.000 0.232 185 D C -0.153 176.064 176.300 -0.137 0.000 1.070 185 D CA -0.152 53.752 54.000 -0.159 0.000 0.839 185 D CB 1.698 42.416 40.800 -0.137 0.000 1.079 185 D HN 0.345 nan 8.370 nan 0.000 0.521 186 V N 2.247 122.069 119.914 -0.153 0.000 2.400 186 V HA 0.025 4.145 4.120 0.000 0.000 0.263 186 V C 0.838 176.913 176.094 -0.031 0.000 1.026 186 V CA 0.346 62.582 62.300 -0.106 0.000 1.077 186 V CB 0.262 32.011 31.823 -0.124 0.000 1.054 186 V HN 0.409 nan 8.190 nan 0.000 0.477 187 S N 4.683 120.376 115.700 -0.011 0.000 2.594 187 S HA 0.783 5.253 4.470 0.000 0.000 0.322 187 S C -0.162 174.471 174.600 0.054 0.000 1.085 187 S CA -0.071 58.142 58.200 0.021 0.000 1.116 187 S CB 0.655 63.858 63.200 0.005 0.000 0.979 187 S HN 1.016 nan 8.310 nan 0.000 0.465 188 A N 5.001 127.885 122.820 0.108 0.000 2.435 188 A HA 0.900 5.220 4.320 0.000 0.000 0.304 188 A C -0.687 177.005 177.584 0.179 0.000 1.064 188 A CA -0.889 51.256 52.037 0.180 0.000 0.727 188 A CB 1.395 20.555 19.000 0.267 0.000 1.284 188 A HN 0.775 nan 8.150 nan 0.000 0.415 189 R N 0.421 121.039 120.500 0.196 0.000 2.564 189 R HA 0.530 4.870 4.340 0.000 0.000 0.284 189 R C -1.833 174.640 176.300 0.289 0.000 1.031 189 R CA -0.301 55.836 56.100 0.062 0.000 0.904 189 R CB 1.855 32.246 30.300 0.152 0.000 1.199 189 R HN 0.844 nan 8.270 nan 0.000 0.443 190 W N 1.387 122.733 121.300 0.077 0.000 2.819 190 W HA 0.603 5.263 4.660 0.000 0.000 0.337 190 W C -0.860 175.570 176.519 -0.148 0.000 1.077 190 W CA -1.287 56.065 57.345 0.011 0.000 1.226 190 W CB 0.911 30.302 29.460 -0.114 0.000 1.419 190 W HN 0.279 nan 8.180 nan 0.000 0.502 191 R N 2.876 123.459 120.500 0.139 0.000 2.294 191 R HA 0.370 4.710 4.340 0.000 0.000 0.319 191 R C -1.186 175.109 176.300 -0.010 0.000 0.984 191 R CA -0.668 55.389 56.100 -0.071 0.000 0.861 191 R CB 0.618 30.916 30.300 -0.003 0.000 1.104 191 R HN 0.652 nan 8.270 nan 0.000 0.451 192 Y N 2.336 122.711 120.300 0.125 0.000 2.304 192 Y HA 0.073 4.623 4.550 0.000 0.000 0.327 192 Y C 1.324 177.270 175.900 0.076 0.000 1.209 192 Y CA -0.402 57.785 58.100 0.146 0.000 1.299 192 Y CB 1.061 39.633 38.460 0.186 0.000 1.249 192 Y HN 0.637 nan 8.280 nan 0.000 0.519 193 N N -0.507 118.350 118.700 0.260 0.000 2.235 193 N HA 0.066 4.806 4.740 0.000 0.000 0.209 193 N C -0.203 175.387 175.510 0.134 0.000 1.122 193 N CA 0.100 53.246 53.050 0.160 0.000 0.845 193 N CB 0.762 39.333 38.487 0.139 0.000 1.004 193 N HN 0.518 nan 8.380 nan 0.000 0.499 194 T N -0.543 114.101 114.554 0.149 0.000 2.886 194 T HA 0.154 4.504 4.350 0.000 0.000 0.330 194 T C 0.391 175.137 174.700 0.076 0.000 1.488 194 T CA -0.673 61.479 62.100 0.087 0.000 1.054 194 T CB 1.618 70.510 68.868 0.039 0.000 1.348 194 T HN -0.035 nan 8.240 nan 0.000 0.489 195 V N 0.670 120.626 119.914 0.069 0.000 3.608 195 V HA 0.456 4.576 4.120 0.000 0.000 0.269 195 V C 0.982 177.066 176.094 -0.017 0.000 1.245 195 V CA 0.700 63.072 62.300 0.120 0.000 1.138 195 V CB -0.444 31.464 31.823 0.143 0.000 0.841 195 V HN 0.863 nan 8.190 nan 0.000 0.451 196 E N 1.473 121.621 120.200 -0.087 0.000 1.972 196 E HA 0.371 4.721 4.350 0.000 0.000 0.292 196 E C -1.073 175.343 176.600 -0.306 0.000 1.193 196 E CA -0.109 56.201 56.400 -0.150 0.000 1.228 196 E CB 0.294 29.946 29.700 -0.080 0.000 1.167 196 E HN 0.520 nan 8.360 nan 0.000 0.479 197 V N 2.512 122.049 119.914 -0.629 0.000 2.789 197 V HA 0.080 4.201 4.120 0.000 0.000 0.311 197 V C -0.110 175.397 176.094 -0.978 0.000 1.073 197 V CA -1.049 60.725 62.300 -0.877 0.000 0.921 197 V CB 1.986 33.004 31.823 -1.342 0.000 1.009 197 V HN 0.383 nan 8.190 nan 0.000 0.426 198 D N 3.025 123.118 120.400 -0.511 0.000 2.551 198 D HA 0.164 4.804 4.640 0.000 0.000 0.223 198 D C 0.908 177.088 176.300 -0.200 0.000 1.144 198 D CA -0.106 53.732 54.000 -0.270 0.000 1.025 198 D CB 0.141 40.882 40.800 -0.099 0.000 1.085 198 D HN 0.347 nan 8.370 nan 0.000 0.506 199 F N 1.229 121.181 119.950 0.003 0.000 2.063 199 F HA -0.243 4.284 4.527 0.000 0.000 0.298 199 F C 2.108 178.021 175.800 0.189 0.000 1.105 199 F CA 1.208 59.257 58.000 0.081 0.000 1.215 199 F CB -0.421 38.622 39.000 0.072 0.000 0.972 199 F HN 0.276 nan 8.300 nan 0.000 0.483 200 D N -0.106 120.491 120.400 0.328 0.000 2.117 200 D HA -0.119 4.522 4.640 0.000 0.000 0.197 200 D C 2.361 178.829 176.300 0.280 0.000 0.987 200 D CA 1.496 55.672 54.000 0.293 0.000 0.829 200 D CB -0.746 40.182 40.800 0.214 0.000 0.961 200 D HN 0.244 nan 8.370 nan 0.000 0.460 201 A N 0.558 123.490 122.820 0.187 0.000 1.902 201 A HA -0.132 4.188 4.320 0.000 0.000 0.217 201 A C 2.517 180.196 177.584 0.158 0.000 1.181 201 A CA 1.276 53.402 52.037 0.148 0.000 0.623 201 A CB -0.732 18.324 19.000 0.093 0.000 0.818 201 A HN 0.149 nan 8.150 nan 0.000 0.443 202 V N -1.370 118.634 119.914 0.151 0.000 2.358 202 V HA -0.269 3.851 4.120 0.000 0.000 0.246 202 V C 2.338 178.491 176.094 0.099 0.000 1.047 202 V CA 1.996 64.326 62.300 0.050 0.000 1.035 202 V CB -1.088 30.759 31.823 0.040 0.000 0.658 202 V HN 0.720 nan 8.190 nan 0.000 0.452 203 Y N 1.642 122.089 120.300 0.245 0.000 2.128 203 Y HA -0.285 4.265 4.550 0.000 0.000 0.284 203 Y C 2.407 178.404 175.900 0.161 0.000 1.154 203 Y CA 1.920 60.225 58.100 0.341 0.000 1.149 203 Y CB -0.524 38.178 38.460 0.405 0.000 0.976 203 Y HN 0.148 nan 8.280 nan 0.000 0.505 204 A N -0.891 122.052 122.820 0.205 0.000 1.908 204 A HA -0.223 4.097 4.320 0.000 0.000 0.218 204 A C 2.489 180.043 177.584 -0.050 0.000 1.181 204 A CA 2.051 54.124 52.037 0.059 0.000 0.627 204 A CB -1.420 17.664 19.000 0.139 0.000 0.818 204 A HN 0.542 nan 8.150 nan 0.000 0.445 205 S N -0.781 114.914 115.700 -0.009 0.000 2.355 205 S HA -0.111 4.359 4.470 0.000 0.000 0.222 205 S C 1.927 176.472 174.600 -0.092 0.000 1.031 205 S CA 1.515 59.722 58.200 0.012 0.000 0.993 205 S CB -0.507 62.807 63.200 0.190 0.000 0.859 205 S HN 0.287 nan 8.310 nan 0.000 0.453 206 V N 2.659 122.404 119.914 -0.281 0.000 2.287 206 V HA -0.175 3.945 4.120 0.000 0.000 0.248 206 V C 2.709 178.571 176.094 -0.385 0.000 1.053 206 V CA 2.313 64.314 62.300 -0.498 0.000 1.027 206 V CB -0.838 30.308 31.823 -1.129 0.000 0.646 206 V HN 0.521 nan 8.190 nan 0.000 0.447 207 R N 0.250 120.517 120.500 -0.389 0.000 2.083 207 R HA -0.163 4.177 4.340 0.000 0.000 0.237 207 R C 2.331 178.528 176.300 -0.172 0.000 1.137 207 R CA 2.024 57.944 56.100 -0.300 0.000 0.951 207 R CB -0.813 29.252 30.300 -0.391 0.000 0.851 207 R HN 0.527 nan 8.270 nan 0.000 0.434 208 G N 1.034 109.752 108.800 -0.137 0.000 2.418 208 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 208 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 208 G C 1.512 176.374 174.900 -0.063 0.000 1.158 208 G CA 0.739 45.793 45.100 -0.077 0.000 0.771 208 G HN 0.259 nan 8.290 nan 0.000 0.545 209 L N -0.051 121.125 121.223 -0.079 0.000 2.083 209 L HA -0.014 4.326 4.340 0.000 0.000 0.209 209 L C 2.897 179.732 176.870 -0.057 0.000 1.083 209 L CA 0.491 55.291 54.840 -0.065 0.000 0.752 209 L CB -0.378 41.636 42.059 -0.076 0.000 0.899 209 L HN 0.190 nan 8.230 nan 0.000 0.433 210 L N -1.042 120.133 121.223 -0.080 0.000 2.027 210 L HA -0.227 4.113 4.340 0.000 0.000 0.206 210 L C 2.504 179.386 176.870 0.020 0.000 1.074 210 L CA 0.829 55.644 54.840 -0.042 0.000 0.745 210 L CB -0.442 41.575 42.059 -0.070 0.000 0.898 210 L HN 0.217 nan 8.230 nan 0.000 0.433 211 L N 0.088 121.310 121.223 -0.001 0.000 2.046 211 L HA -0.204 4.136 4.340 0.000 0.000 0.208 211 L C 2.541 179.467 176.870 0.093 0.000 1.077 211 L CA 1.658 56.526 54.840 0.047 0.000 0.747 211 L CB -0.959 41.100 42.059 0.000 0.000 0.896 211 L HN 0.218 nan 8.230 nan 0.000 0.432 212 K N -0.409 120.014 120.400 0.037 0.000 2.026 212 K HA -0.170 4.150 4.320 0.000 0.000 0.208 212 K C 2.071 178.689 176.600 0.031 0.000 1.048 212 K CA 1.457 57.760 56.287 0.026 0.000 0.929 212 K CB -0.090 32.409 32.500 -0.001 0.000 0.713 212 K HN 0.248 nan 8.250 nan 0.000 0.439 213 A N 0.633 123.473 122.820 0.032 0.000 1.933 213 A HA -0.148 4.172 4.320 0.000 0.000 0.218 213 A C 1.992 179.600 177.584 0.039 0.000 1.175 213 A CA 1.282 53.333 52.037 0.024 0.000 0.628 213 A CB -0.776 18.232 19.000 0.013 0.000 0.814 213 A HN 0.540 nan 8.150 nan 0.000 0.444 214 F N 0.989 120.918 119.950 -0.035 0.000 2.102 214 F HA -0.043 4.485 4.527 0.000 0.000 0.298 214 F C 2.462 178.243 175.800 -0.033 0.000 1.105 214 F CA 1.276 59.254 58.000 -0.036 0.000 1.239 214 F CB -0.438 38.535 39.000 -0.045 0.000 0.991 214 F HN 0.241 nan 8.300 nan 0.000 0.474 215 A N 0.040 122.848 122.820 -0.020 0.000 1.873 215 A HA -0.148 4.172 4.320 0.000 0.000 0.215 215 A C 2.089 179.598 177.584 -0.126 0.000 1.186 215 A CA 1.755 53.737 52.037 -0.092 0.000 0.616 215 A CB -0.840 18.190 19.000 0.050 0.000 0.823 215 A HN 0.539 nan 8.150 nan 0.000 0.442 216 E N -0.497 119.664 120.200 -0.065 0.000 2.371 216 E HA 0.006 4.357 4.350 0.000 0.000 0.194 216 E C -0.152 176.425 176.600 -0.039 0.000 1.012 216 E CA 0.353 56.728 56.400 -0.042 0.000 0.860 216 E CB -0.020 29.670 29.700 -0.016 0.000 0.811 216 E HN 0.393 nan 8.360 nan 0.000 0.502 217 T N 1.117 115.627 114.554 -0.072 0.000 2.779 217 T HA 0.003 4.353 4.350 0.000 0.000 0.296 217 T C -0.350 174.317 174.700 -0.054 0.000 0.938 217 T CA -0.074 61.999 62.100 -0.045 0.000 1.119 217 T CB 0.210 69.045 68.868 -0.054 0.000 0.891 217 T HN 0.127 nan 8.240 nan 0.000 0.526 218 H N 2.991 122.024 119.070 -0.062 0.000 3.086 218 H HA 0.279 4.836 4.556 0.000 0.000 0.265 218 H C 0.432 175.734 175.328 -0.044 0.000 1.092 218 H CA 0.052 56.069 56.048 -0.053 0.000 1.487 218 H CB 0.073 29.823 29.762 -0.020 0.000 1.514 218 H HN 0.471 nan 8.280 nan 0.000 0.497 219 S N 4.855 120.314 115.700 -0.401 0.000 2.481 219 S HA 0.124 4.594 4.470 0.000 0.000 0.276 219 S C 1.126 175.564 174.600 -0.270 0.000 1.247 219 S CA -0.658 57.376 58.200 -0.277 0.000 1.053 219 S CB 0.110 63.169 63.200 -0.236 0.000 0.925 219 S HN 0.797 nan 8.310 nan 0.000 0.491 220 L N 3.811 124.962 121.223 -0.120 0.000 2.616 220 L HA 0.491 4.831 4.340 0.000 0.000 0.229 220 L C 0.649 177.543 176.870 0.041 0.000 1.110 220 L CA 0.000 54.796 54.840 -0.073 0.000 0.884 220 L CB -0.004 42.029 42.059 -0.042 0.000 1.115 220 L HN 0.745 nan 8.230 nan 0.000 0.481 221 A N -0.892 121.958 122.820 0.050 0.000 2.581 221 A HA 0.261 4.581 4.320 0.000 0.000 0.294 221 A C -0.025 177.563 177.584 0.007 0.000 1.035 221 A CA -0.620 51.482 52.037 0.108 0.000 0.684 221 A CB 0.482 19.599 19.000 0.195 0.000 1.282 221 A HN -0.064 nan 8.150 nan 0.000 0.417 222 L N 0.170 121.366 121.223 -0.046 0.000 2.046 222 L HA -0.213 4.127 4.340 0.000 0.000 0.208 222 L C 2.500 179.382 176.870 0.019 0.000 1.077 222 L CA 2.179 57.004 54.840 -0.024 0.000 0.747 222 L CB -0.213 41.811 42.059 -0.059 0.000 0.896 222 L HN 1.046 nan 8.230 nan 0.000 0.432 223 Q N -0.641 119.172 119.800 0.021 0.000 2.112 223 Q HA -0.299 4.041 4.340 0.000 0.000 0.206 223 Q C 2.113 178.160 176.000 0.078 0.000 0.987 223 Q CA 1.844 57.676 55.803 0.047 0.000 0.858 223 Q CB -0.262 28.501 28.738 0.043 0.000 0.905 223 Q HN 0.452 nan 8.270 nan 0.000 0.420 224 Q N -0.435 119.403 119.800 0.063 0.000 2.083 224 Q HA -0.119 4.221 4.340 0.000 0.000 0.198 224 Q C 1.833 177.899 176.000 0.110 0.000 0.969 224 Q CA 1.646 57.497 55.803 0.080 0.000 0.838 224 Q CB 0.016 28.778 28.738 0.040 0.000 0.900 224 Q HN 0.412 nan 8.270 nan 0.000 0.436 225 T N 1.509 116.098 114.554 0.058 0.000 2.746 225 T HA -0.179 4.171 4.350 0.000 0.000 0.267 225 T C 1.777 176.534 174.700 0.094 0.000 1.039 225 T CA 1.624 63.753 62.100 0.048 0.000 1.142 225 T CB -0.216 68.661 68.868 0.015 0.000 0.866 225 T HN 0.336 nan 8.240 nan 0.000 0.444 226 M N -0.149 119.513 119.600 0.103 0.000 2.117 226 M HA -0.138 4.342 4.480 0.000 0.000 0.262 226 M C 2.145 178.502 176.300 0.095 0.000 1.065 226 M CA 1.669 57.025 55.300 0.093 0.000 1.114 226 M CB -0.278 32.369 32.600 0.079 0.000 1.361 226 M HN 0.332 nan 8.290 nan 0.000 0.408 227 Y N 1.361 121.670 120.300 0.014 0.000 2.128 227 Y HA -0.256 4.294 4.550 0.000 0.000 0.284 227 Y C 2.122 178.028 175.900 0.010 0.000 1.154 227 Y CA 2.040 60.147 58.100 0.010 0.000 1.149 227 Y CB -0.211 38.255 38.460 0.010 0.000 0.976 227 Y HN 0.300 nan 8.280 nan 0.000 0.505 228 E N -0.083 120.148 120.200 0.051 0.000 2.150 228 E HA -0.199 4.152 4.350 0.000 0.000 0.193 228 E C 2.193 178.744 176.600 -0.081 0.000 0.985 228 E CA 1.451 57.830 56.400 -0.035 0.000 0.814 228 E CB -0.368 29.362 29.700 0.051 0.000 0.752 228 E HN 0.633 nan 8.360 nan 0.000 0.466 229 M N -0.215 119.362 119.600 -0.037 0.000 2.132 229 M HA -0.051 4.429 4.480 0.000 0.000 0.263 229 M C 2.332 178.580 176.300 -0.087 0.000 1.065 229 M CA 1.711 56.992 55.300 -0.032 0.000 1.122 229 M CB -0.380 32.233 32.600 0.022 0.000 1.365 229 M HN 0.120 nan 8.290 nan 0.000 0.411 230 G N -0.371 108.358 108.800 -0.118 0.000 2.402 230 G HA2 -0.183 3.777 3.960 0.000 0.000 0.216 230 G HA3 -0.183 3.777 3.960 0.000 0.000 0.216 230 G C 1.604 176.387 174.900 -0.195 0.000 1.162 230 G CA 0.462 45.480 45.100 -0.137 0.000 0.777 230 G HN 0.334 nan 8.290 nan 0.000 0.539 231 R N 0.449 120.756 120.500 -0.322 0.000 2.083 231 R HA -0.046 4.294 4.340 0.000 0.000 0.237 231 R C 2.898 179.098 176.300 -0.166 0.000 1.137 231 R CA 1.454 57.366 56.100 -0.313 0.000 0.951 231 R CB -0.372 29.657 30.300 -0.451 0.000 0.851 231 R HN 0.294 nan 8.270 nan 0.000 0.434 232 A N 0.136 122.874 122.820 -0.135 0.000 1.908 232 A HA -0.132 4.188 4.320 0.000 0.000 0.218 232 A C 2.258 179.794 177.584 -0.080 0.000 1.181 232 A CA 1.699 53.681 52.037 -0.092 0.000 0.627 232 A CB -0.529 18.427 19.000 -0.074 0.000 0.818 232 A HN 0.235 nan 8.150 nan 0.000 0.445 233 V N 0.487 120.346 119.914 -0.090 0.000 2.307 233 V HA -0.222 3.898 4.120 0.000 0.000 0.245 233 V C 2.441 178.525 176.094 -0.018 0.000 1.045 233 V CA 1.724 63.983 62.300 -0.069 0.000 1.024 233 V CB -0.628 31.095 31.823 -0.167 0.000 0.651 233 V HN 0.512 nan 8.190 nan 0.000 0.449 234 I N 0.212 120.754 120.570 -0.045 0.000 2.226 234 I HA -0.208 3.962 4.170 0.000 0.000 0.245 234 I C 2.500 178.608 176.117 -0.015 0.000 1.100 234 I CA 1.593 62.884 61.300 -0.014 0.000 1.374 234 I CB -1.336 36.647 38.000 -0.028 0.000 1.057 234 I HN 0.462 nan 8.210 nan 0.000 0.413 235 E N 0.164 120.337 120.200 -0.045 0.000 2.153 235 E HA -0.156 4.194 4.350 0.000 0.000 0.194 235 E C 1.999 178.555 176.600 -0.075 0.000 0.988 235 E CA 1.662 58.032 56.400 -0.049 0.000 0.811 235 E CB -0.039 29.627 29.700 -0.056 0.000 0.746 235 E HN 0.469 nan 8.360 nan 0.000 0.466 236 T N -0.737 113.752 114.554 -0.109 0.000 3.009 236 T HA -0.016 4.334 4.350 0.000 0.000 0.258 236 T C 0.061 174.520 174.700 -0.403 0.000 1.063 236 T CA 0.703 62.652 62.100 -0.252 0.000 1.139 236 T CB 0.003 68.684 68.868 -0.311 0.000 0.890 236 T HN 0.140 nan 8.240 nan 0.000 0.471 237 H N 0.588 119.632 119.070 -0.042 0.000 2.718 237 H HA 0.299 4.855 4.556 0.000 0.000 0.295 237 H C -2.027 173.313 175.328 0.020 0.000 1.051 237 H CA -1.972 54.069 56.048 -0.012 0.000 1.260 237 H CB 1.576 31.329 29.762 -0.014 0.000 1.403 237 H HN -0.023 nan 8.280 nan 0.000 0.488 238 P HA -0.200 nan 4.420 nan 0.000 0.219 238 P C 1.208 178.581 177.300 0.121 0.000 1.146 238 P CA 1.007 64.156 63.100 0.083 0.000 0.808 238 P CB 0.431 32.158 31.700 0.045 0.000 0.779 239 E N -0.525 119.774 120.200 0.165 0.000 2.511 239 E HA -0.027 4.323 4.350 0.000 0.000 0.196 239 E C 0.444 177.235 176.600 0.318 0.000 1.066 239 E CA 0.398 56.918 56.400 0.200 0.000 0.871 239 E CB -0.326 29.462 29.700 0.146 0.000 0.863 239 E HN 0.318 nan 8.360 nan 0.000 0.520 240 I N 1.994 122.724 120.570 0.266 0.000 2.339 240 I HA 0.103 4.273 4.170 0.000 0.000 0.290 240 I C 0.352 176.568 176.117 0.164 0.000 0.994 240 I CA -0.533 60.906 61.300 0.231 0.000 1.191 240 I CB 1.550 39.636 38.000 0.144 0.000 1.343 240 I HN -0.262 nan 8.210 nan 0.000 0.458 241 D N 4.307 124.806 120.400 0.166 0.000 2.271 241 D HA 0.019 4.659 4.640 0.000 0.000 0.206 241 D C 0.159 176.543 176.300 0.140 0.000 0.967 241 D CA 0.951 55.037 54.000 0.144 0.000 0.867 241 D CB 0.548 41.439 40.800 0.151 0.000 0.960 241 D HN 0.728 nan 8.370 nan 0.000 0.509 242 E N -0.753 119.549 120.200 0.170 0.000 2.396 242 E HA 0.393 4.743 4.350 0.000 0.000 0.280 242 E C -1.308 175.413 176.600 0.201 0.000 1.065 242 E CA -0.813 55.680 56.400 0.155 0.000 0.831 242 E CB 1.518 31.317 29.700 0.165 0.000 1.272 242 E HN -0.051 nan 8.360 nan 0.000 0.443 243 I N 0.902 121.547 120.570 0.124 0.000 2.534 243 I HA 0.432 4.602 4.170 0.000 0.000 0.288 243 I C -1.646 174.493 176.117 0.036 0.000 1.077 243 I CA -0.675 60.723 61.300 0.164 0.000 1.051 243 I CB 1.478 39.562 38.000 0.139 0.000 1.234 243 I HN 0.505 nan 8.210 nan 0.000 0.425 244 K N 8.017 128.412 120.400 -0.007 0.000 2.182 244 K HA 0.682 5.002 4.320 0.000 0.000 0.262 244 K C -1.174 175.417 176.600 -0.015 0.000 0.957 244 K CA -0.674 55.538 56.287 -0.125 0.000 0.842 244 K CB 2.238 34.509 32.500 -0.381 0.000 1.099 244 K HN 0.564 nan 8.250 nan 0.000 0.438 245 M N 0.893 120.481 119.600 -0.020 0.000 2.518 245 M HA 0.236 4.716 4.480 0.000 0.000 0.300 245 M C -0.762 175.535 176.300 -0.005 0.000 1.175 245 M CA -0.640 54.666 55.300 0.010 0.000 0.890 245 M CB 2.495 35.109 32.600 0.023 0.000 1.710 245 M HN 0.422 nan 8.290 nan 0.000 0.453 246 S N 3.762 119.464 115.700 0.003 0.000 2.664 246 S HA 0.636 5.106 4.470 0.000 0.000 0.262 246 S C -1.394 173.205 174.600 -0.001 0.000 1.229 246 S CA -0.654 57.548 58.200 0.002 0.000 1.151 246 S CB 0.259 63.464 63.200 0.008 0.000 1.054 246 S HN 0.646 nan 8.310 nan 0.000 0.483 247 L N 6.929 128.151 121.223 -0.002 0.000 2.298 247 L HA 0.565 4.905 4.340 0.000 0.000 0.284 247 L C -2.209 174.653 176.870 -0.013 0.000 1.013 247 L CA -2.096 52.732 54.840 -0.020 0.000 0.824 247 L CB 1.877 43.928 42.059 -0.014 0.000 1.221 247 L HN 0.425 nan 8.230 nan 0.000 0.418 248 P HA 0.103 nan 4.420 nan 0.000 0.282 248 P C -1.065 176.189 177.300 -0.076 0.000 1.249 248 P CA -0.572 62.533 63.100 0.008 0.000 0.806 248 P CB 1.385 33.020 31.700 -0.108 0.000 0.984 249 N N 2.527 121.163 118.700 -0.108 0.000 2.558 249 N HA 0.091 4.831 4.740 0.000 0.000 0.233 249 N C -0.546 174.707 175.510 -0.428 0.000 1.038 249 N CA -0.224 52.678 53.050 -0.247 0.000 0.934 249 N CB -0.048 38.268 38.487 -0.285 0.000 1.175 249 N HN 0.167 nan 8.380 nan 0.000 0.512 250 K N 3.026 123.257 120.400 -0.283 0.000 2.228 250 K HA 0.083 4.403 4.320 0.000 0.000 0.284 250 K C -0.405 176.053 176.600 -0.237 0.000 1.088 250 K CA -0.338 55.795 56.287 -0.258 0.000 0.941 250 K CB -0.089 32.331 32.500 -0.133 0.000 1.158 250 K HN 0.537 nan 8.250 nan 0.000 0.438 251 H N 1.820 120.754 119.070 -0.226 0.000 3.107 251 H HA -0.049 4.507 4.556 0.000 0.000 0.301 251 H C -0.432 174.508 175.328 -0.646 0.000 0.981 251 H CA 0.346 56.088 56.048 -0.510 0.000 1.443 251 H CB 0.152 29.390 29.762 -0.873 0.000 1.479 251 H HN 0.412 nan 8.280 nan 0.000 0.564 252 H N 3.505 122.339 119.070 -0.394 0.000 2.697 252 H HA 0.167 4.723 4.556 0.000 0.000 0.270 252 H C -0.771 174.577 175.328 0.034 0.000 1.188 252 H CA -0.621 55.310 56.048 -0.194 0.000 1.322 252 H CB -0.228 29.399 29.762 -0.225 0.000 1.405 252 H HN 0.455 nan 8.280 nan 0.000 0.502 253 F N 2.278 122.398 119.950 0.284 0.000 2.504 253 F HA 0.045 4.572 4.527 0.000 0.000 0.369 253 F C 0.576 176.565 175.800 0.315 0.000 1.082 253 F CA -0.692 57.486 58.000 0.296 0.000 1.216 253 F CB 0.316 39.458 39.000 0.236 0.000 1.108 253 F HN 0.348 nan 8.300 nan 0.000 0.554 254 L N 5.451 126.893 121.223 0.366 0.000 2.433 254 L HA 0.218 4.558 4.340 0.000 0.000 0.275 254 L C -0.304 176.591 176.870 0.041 0.000 1.128 254 L CA 0.111 54.915 54.840 -0.060 0.000 0.875 254 L CB 0.000 42.028 42.059 -0.052 0.000 1.171 254 L HN 0.346 nan 8.230 nan 0.000 0.463 255 V N 4.416 124.328 119.914 -0.004 0.000 2.655 255 V HA 0.026 4.146 4.120 0.000 0.000 0.300 255 V C 0.253 176.362 176.094 0.024 0.000 1.044 255 V CA -0.354 61.986 62.300 0.067 0.000 1.095 255 V CB 0.973 32.852 31.823 0.095 0.000 0.952 255 V HN 0.764 nan 8.190 nan 0.000 0.485 256 D N 4.225 124.637 120.400 0.021 0.000 2.365 256 D HA 0.233 4.873 4.640 0.000 0.000 0.237 256 D C 0.520 176.780 176.300 -0.067 0.000 1.190 256 D CA 0.023 54.003 54.000 -0.034 0.000 0.867 256 D CB 0.669 41.430 40.800 -0.065 0.000 1.050 256 D HN 0.457 nan 8.370 nan 0.000 0.491 257 L N 3.055 124.261 121.223 -0.029 0.000 2.667 257 L HA 0.117 4.457 4.340 0.000 0.000 0.232 257 L C 1.829 178.620 176.870 -0.131 0.000 1.138 257 L CA -0.159 54.703 54.840 0.035 0.000 0.921 257 L CB 0.074 42.240 42.059 0.178 0.000 1.180 257 L HN 0.365 nan 8.230 nan 0.000 0.487 258 Q N 1.514 121.208 119.800 -0.177 0.000 2.124 258 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 258 Q C -0.601 175.252 176.000 -0.245 0.000 0.977 258 Q CA 1.962 57.673 55.803 -0.153 0.000 0.850 258 Q CB -0.947 27.723 28.738 -0.114 0.000 0.901 258 Q HN 0.228 nan 8.270 nan 0.000 0.429 259 P HA -0.121 nan 4.420 nan 0.000 0.221 259 P C 0.017 177.073 177.300 -0.407 0.000 1.145 259 P CA 1.156 63.954 63.100 -0.504 0.000 0.795 259 P CB -0.083 31.174 31.700 -0.737 0.000 0.775 260 F N -2.587 117.358 119.950 -0.008 0.000 2.693 260 F HA 0.375 4.903 4.527 0.000 0.000 0.303 260 F C 1.654 177.452 175.800 -0.004 0.000 1.097 260 F CA 0.064 58.061 58.000 -0.006 0.000 1.330 260 F CB -0.364 38.632 39.000 -0.007 0.000 1.067 260 F HN -0.070 nan 8.300 nan 0.000 0.565 261 G N 0.768 109.603 108.800 0.059 0.000 2.143 261 G HA2 -0.254 3.706 3.960 0.000 0.000 0.249 261 G HA3 -0.254 3.706 3.960 0.000 0.000 0.249 261 G C -0.073 174.856 174.900 0.049 0.000 0.981 261 G CA -0.254 44.872 45.100 0.043 0.000 0.665 261 G HN 0.426 nan 8.290 nan 0.000 0.528 262 Q N 0.333 120.172 119.800 0.065 0.000 2.351 262 Q HA 0.546 4.886 4.340 0.000 0.000 0.273 262 Q C -0.535 175.484 176.000 0.031 0.000 1.077 262 Q CA -0.688 55.151 55.803 0.059 0.000 0.843 262 Q CB 1.671 30.466 28.738 0.097 0.000 1.367 262 Q HN 0.451 nan 8.270 nan 0.000 0.449 263 D N 0.083 120.497 120.400 0.025 0.000 2.387 263 D HA 0.214 4.854 4.640 0.000 0.000 0.255 263 D C -0.630 175.676 176.300 0.011 0.000 1.081 263 D CA -0.635 53.372 54.000 0.011 0.000 0.994 263 D CB 0.823 41.630 40.800 0.011 0.000 1.127 263 D HN 0.329 nan 8.370 nan 0.000 0.513 264 N N 0.304 119.002 118.700 -0.004 0.000 2.690 264 N HA 0.229 4.969 4.740 0.000 0.000 0.255 264 N C -2.696 172.797 175.510 -0.029 0.000 1.195 264 N CA -1.542 51.492 53.050 -0.027 0.000 0.790 264 N CB 1.365 39.816 38.487 -0.059 0.000 1.216 264 N HN 0.180 nan 8.380 nan 0.000 0.528 265 P HA 0.213 nan 4.420 nan 0.000 0.230 265 P C -0.835 176.492 177.300 0.045 0.000 1.791 265 P CA -0.077 63.037 63.100 0.024 0.000 1.020 265 P CB -0.514 31.206 31.700 0.034 0.000 1.977 266 N N 1.422 120.133 118.700 0.018 0.000 2.725 266 N HA -0.159 4.581 4.740 0.000 0.000 0.251 266 N C 0.440 176.067 175.510 0.196 0.000 1.031 266 N CA 0.939 54.056 53.050 0.112 0.000 0.720 266 N CB -1.139 37.492 38.487 0.240 0.000 0.930 266 N HN 0.567 nan 8.380 nan 0.000 0.543 267 E N -0.969 119.223 120.200 -0.014 0.000 2.444 267 E HA 0.128 4.478 4.350 0.000 0.000 0.203 267 E C 0.148 176.813 176.600 0.110 0.000 0.847 267 E CA 0.161 56.644 56.400 0.138 0.000 1.142 267 E CB 0.568 30.315 29.700 0.078 0.000 1.125 267 E HN 0.054 nan 8.360 nan 0.000 0.521 268 V N 2.961 122.780 119.914 -0.158 0.000 2.383 268 V HA 0.288 4.408 4.120 0.000 0.000 0.275 268 V C -0.842 175.084 176.094 -0.281 0.000 1.036 268 V CA -0.107 62.155 62.300 -0.064 0.000 0.889 268 V CB 0.066 31.883 31.823 -0.011 0.000 0.985 268 V HN 0.051 nan 8.190 nan 0.000 0.459 269 F N 3.492 123.546 119.950 0.173 0.000 2.577 269 F HA 0.512 5.039 4.527 0.000 0.000 0.318 269 F C -0.406 175.549 175.800 0.259 0.000 1.065 269 F CA -1.089 57.043 58.000 0.221 0.000 0.929 269 F CB 1.746 40.882 39.000 0.226 0.000 1.237 269 F HN 0.483 nan 8.300 nan 0.000 0.468 270 Y N 1.464 121.968 120.300 0.340 0.000 2.331 270 Y HA 0.727 5.277 4.550 0.000 0.000 0.338 270 Y C -0.754 175.229 175.900 0.139 0.000 0.976 270 Y CA -1.139 57.097 58.100 0.228 0.000 1.137 270 Y CB 1.098 39.705 38.460 0.244 0.000 1.172 270 Y HN 0.723 nan 8.280 nan 0.000 0.478 271 A N 6.006 128.680 122.820 -0.243 0.000 2.506 271 A HA 0.666 4.986 4.320 0.000 0.000 0.320 271 A C 0.026 177.201 177.584 -0.681 0.000 1.424 271 A CA -0.188 51.459 52.037 -0.651 0.000 1.044 271 A CB -0.758 17.946 19.000 -0.494 0.000 1.140 271 A HN 0.972 nan 8.150 nan 0.000 0.538 272 A N 2.343 124.657 122.820 -0.843 0.000 2.425 272 A HA 0.420 4.740 4.320 0.000 0.000 0.249 272 A C 0.590 178.076 177.584 -0.164 0.000 1.084 272 A CA -0.237 51.505 52.037 -0.492 0.000 0.781 272 A CB 0.196 19.125 19.000 -0.118 0.000 1.019 272 A HN 0.746 nan 8.150 nan 0.000 0.490 273 D N 0.720 121.114 120.400 -0.009 0.000 2.107 273 D HA 0.065 4.705 4.640 0.000 0.000 0.204 273 D C 0.590 176.958 176.300 0.114 0.000 0.978 273 D CA 1.321 55.335 54.000 0.023 0.000 0.852 273 D CB 0.095 40.930 40.800 0.058 0.000 1.008 273 D HN 0.628 nan 8.370 nan 0.000 0.458 274 R N 0.182 120.788 120.500 0.177 0.000 2.771 274 R HA 0.462 4.802 4.340 0.000 0.000 0.274 274 R C -2.156 174.266 176.300 0.203 0.000 0.987 274 R CA -1.298 54.951 56.100 0.248 0.000 0.908 274 R CB 1.981 32.407 30.300 0.211 0.000 1.213 274 R HN 0.061 nan 8.270 nan 0.000 0.468 275 P HA 0.240 nan 4.420 nan 0.000 0.289 275 P C -1.443 176.014 177.300 0.260 0.000 1.299 275 P CA -0.213 62.958 63.100 0.117 0.000 0.766 275 P CB 0.452 32.163 31.700 0.020 0.000 1.226 276 Y N -4.266 116.085 120.300 0.086 0.000 2.571 276 Y HA 0.634 5.184 4.550 0.000 0.000 0.341 276 Y C -0.053 175.827 175.900 -0.033 0.000 1.076 276 Y CA -1.507 56.575 58.100 -0.030 0.000 1.029 276 Y CB 0.460 38.840 38.460 -0.133 0.000 1.308 276 Y HN 0.539 nan 8.280 nan 0.000 0.461 277 G N 1.527 110.315 108.800 -0.020 0.000 2.483 277 G HA2 0.435 4.395 3.960 0.000 0.000 0.248 277 G HA3 0.435 4.395 3.960 0.000 0.000 0.248 277 G C -1.685 173.227 174.900 0.020 0.000 1.248 277 G CA -0.483 44.597 45.100 -0.033 0.000 0.838 277 G HN 0.785 nan 8.290 nan 0.000 0.566 278 L N 2.422 123.637 121.223 -0.014 0.000 2.415 278 L HA 0.572 4.912 4.340 0.000 0.000 0.268 278 L C -1.209 175.660 176.870 -0.003 0.000 0.984 278 L CA -0.763 54.097 54.840 0.034 0.000 0.853 278 L CB 1.441 43.515 42.059 0.026 0.000 1.215 278 L HN 0.300 nan 8.230 nan 0.000 0.419 279 I N 4.266 124.834 120.570 -0.003 0.000 2.354 279 I HA 0.494 4.664 4.170 0.000 0.000 0.292 279 I C -0.190 175.926 176.117 -0.000 0.000 0.989 279 I CA -0.095 61.200 61.300 -0.009 0.000 1.188 279 I CB 1.609 39.599 38.000 -0.016 0.000 1.342 279 I HN 0.571 nan 8.210 nan 0.000 0.457 280 E N 5.084 125.282 120.200 -0.004 0.000 2.314 280 E HA 0.906 5.256 4.350 0.000 0.000 0.272 280 E C -1.274 175.318 176.600 -0.013 0.000 0.884 280 E CA -1.180 55.214 56.400 -0.010 0.000 0.753 280 E CB 2.692 32.381 29.700 -0.019 0.000 1.213 280 E HN 0.611 nan 8.360 nan 0.000 0.432 281 A N 1.326 124.134 122.820 -0.021 0.000 2.608 281 A HA 0.634 4.954 4.320 0.000 0.000 0.292 281 A C -1.171 176.384 177.584 -0.048 0.000 1.066 281 A CA -0.738 51.287 52.037 -0.019 0.000 0.676 281 A CB 1.998 21.014 19.000 0.027 0.000 1.277 281 A HN 0.388 nan 8.150 nan 0.000 0.413 282 T N 2.323 116.843 114.554 -0.056 0.000 2.770 282 T HA 0.548 4.898 4.350 0.000 0.000 0.283 282 T C -0.460 174.229 174.700 -0.018 0.000 0.988 282 T CA -0.209 61.840 62.100 -0.086 0.000 0.957 282 T CB 0.429 69.210 68.868 -0.145 0.000 0.930 282 T HN 0.412 nan 8.240 nan 0.000 0.443 283 I N 5.005 125.567 120.570 -0.013 0.000 2.339 283 I HA 0.369 4.540 4.170 0.000 0.000 0.290 283 I C 0.269 176.389 176.117 0.005 0.000 0.994 283 I CA -0.733 60.566 61.300 -0.000 0.000 1.191 283 I CB 1.172 39.133 38.000 -0.064 0.000 1.343 283 I HN 0.739 nan 8.210 nan 0.000 0.458 284 Q N 5.145 124.961 119.800 0.026 0.000 2.484 284 Q HA 0.630 4.970 4.340 0.000 0.000 0.285 284 Q C -0.593 175.435 176.000 0.046 0.000 1.097 284 Q CA -1.152 54.677 55.803 0.043 0.000 0.802 284 Q CB 2.332 31.103 28.738 0.055 0.000 1.444 284 Q HN 0.468 nan 8.270 nan 0.000 0.429 285 R N 1.106 121.641 120.500 0.057 0.000 2.442 285 R HA 0.026 4.366 4.340 0.000 0.000 0.291 285 R C -0.333 176.001 176.300 0.057 0.000 1.069 285 R CA -0.009 56.123 56.100 0.054 0.000 1.022 285 R CB 0.660 30.999 30.300 0.065 0.000 0.976 285 R HN 0.766 nan 8.270 nan 0.000 0.443 286 E N 2.675 122.905 120.200 0.051 0.000 2.529 286 E HA -0.027 4.323 4.350 0.000 0.000 0.259 286 E C 0.623 177.254 176.600 0.051 0.000 0.966 286 E CA 1.259 57.689 56.400 0.050 0.000 0.937 286 E CB 0.280 30.007 29.700 0.045 0.000 0.923 286 E HN 0.841 nan 8.360 nan 0.000 0.468 287 G N 3.129 111.959 108.800 0.052 0.000 2.199 287 G HA2 -0.345 3.615 3.960 0.000 0.000 0.254 287 G HA3 -0.345 3.615 3.960 0.000 0.000 0.254 287 G C 0.267 175.204 174.900 0.063 0.000 0.982 287 G CA 0.388 45.519 45.100 0.052 0.000 0.632 287 G HN 0.946 nan 8.290 nan 0.000 0.529 288 S N -0.123 115.620 115.700 0.073 0.000 2.600 288 S HA 0.546 5.016 4.470 0.000 0.000 0.265 288 S C 0.536 175.197 174.600 0.102 0.000 1.325 288 S CA 0.170 58.425 58.200 0.092 0.000 1.002 288 S CB 1.448 64.710 63.200 0.104 0.000 0.921 288 S HN 0.748 nan 8.310 nan 0.000 0.554 289 R N 0.311 120.888 120.500 0.128 0.000 2.570 289 R HA 0.334 4.674 4.340 0.000 0.000 0.277 289 R C 0.621 177.019 176.300 0.164 0.000 1.039 289 R CA 0.502 56.688 56.100 0.143 0.000 1.065 289 R CB 0.124 30.534 30.300 0.183 0.000 0.964 289 R HN 0.870 nan 8.270 nan 0.000 0.428 290 A N 3.347 126.247 122.820 0.133 0.000 2.469 290 A HA 0.072 4.393 4.320 0.000 0.000 0.245 290 A C -0.164 177.501 177.584 0.135 0.000 1.221 290 A CA -0.030 52.076 52.037 0.116 0.000 0.946 290 A CB 0.342 19.379 19.000 0.062 0.000 1.049 290 A HN 0.836 nan 8.150 nan 0.000 0.529 291 D N -1.418 119.084 120.400 0.171 0.000 2.720 291 D HA 0.101 4.741 4.640 0.000 0.000 0.285 291 D C -0.096 176.334 176.300 0.215 0.000 1.359 291 D CA -0.429 53.674 54.000 0.171 0.000 0.818 291 D CB -1.456 39.399 40.800 0.091 0.000 1.108 291 D HN 0.399 nan 8.370 nan 0.000 0.474 292 H N 1.427 120.651 119.070 0.257 0.000 3.034 292 H HA 0.083 4.639 4.556 0.000 0.000 0.324 292 H C -1.389 174.020 175.328 0.134 0.000 1.015 292 H CA -0.457 55.693 56.048 0.169 0.000 1.429 292 H CB 1.256 31.091 29.762 0.122 0.000 1.429 292 H HN -0.146 nan 8.280 nan 0.000 0.585 293 P HA -0.192 nan 4.420 nan 0.000 0.218 293 P C 1.650 179.005 177.300 0.091 0.000 1.148 293 P CA 1.097 64.206 63.100 0.015 0.000 0.822 293 P CB 0.078 31.723 31.700 -0.093 0.000 0.784 294 I N -1.990 118.688 120.570 0.179 0.000 2.502 294 I HA -0.210 3.960 4.170 0.000 0.000 0.258 294 I C 1.193 177.185 176.117 -0.208 0.000 1.172 294 I CA 1.358 62.594 61.300 -0.106 0.000 1.430 294 I CB -0.179 37.615 38.000 -0.343 0.000 1.086 294 I HN 0.025 nan 8.210 nan 0.000 0.440 295 W N -0.125 121.226 121.300 0.084 0.000 2.905 295 W HA -0.019 4.641 4.660 0.000 0.000 0.251 295 W C 2.531 179.061 176.519 0.018 0.000 1.305 295 W CA 0.074 57.440 57.345 0.035 0.000 1.465 295 W CB -0.096 29.390 29.460 0.044 0.000 1.122 295 W HN 0.017 nan 8.180 nan 0.000 0.659 296 S N 0.132 115.953 115.700 0.201 0.000 2.311 296 S HA -0.069 4.401 4.470 0.000 0.000 0.209 296 S C 1.303 175.942 174.600 0.066 0.000 1.029 296 S CA 1.084 59.354 58.200 0.117 0.000 0.968 296 S CB -1.212 62.033 63.200 0.075 0.000 0.946 296 S HN 0.346 nan 8.310 nan 0.000 0.450 297 N N 0.000 118.714 118.700 0.023 0.000 1.763 297 N HA 0.000 4.740 4.740 0.000 0.000 0.220 297 N CA 0.000 53.042 53.050 -0.013 0.000 0.885 297 N CB 0.000 38.460 38.487 -0.045 0.000 1.341 297 N HN 0.000 nan 8.380 nan 0.000 0.667