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 1vax_1_C 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 68.867 68.868 -0.002 0.000 0.612 12 K N 1.983 122.381 120.400 -0.003 0.000 2.262 12 K HA 0.762 5.082 4.320 0.000 0.000 0.282 12 K C -0.175 176.423 176.600 -0.004 0.000 1.066 12 K CA -0.448 55.836 56.287 -0.004 0.000 0.901 12 K CB 0.678 33.176 32.500 -0.004 0.000 1.089 12 K HN 0.796 nan 8.250 nan 0.000 0.476 13 V N 2.505 122.416 119.914 -0.005 0.000 2.509 13 V HA 0.528 4.649 4.120 0.000 0.000 0.284 13 V C -0.010 176.080 176.094 -0.007 0.000 1.047 13 V CA -0.688 61.609 62.300 -0.005 0.000 0.952 13 V CB 1.441 33.262 31.823 -0.003 0.000 0.988 13 V HN 0.626 nan 8.190 nan 0.000 0.469 14 V N 5.073 124.981 119.914 -0.010 0.000 2.876 14 V HA 0.413 4.534 4.120 0.000 0.000 0.312 14 V C -0.321 175.758 176.094 -0.026 0.000 1.085 14 V CA -0.717 61.574 62.300 -0.016 0.000 0.945 14 V CB 2.254 34.068 31.823 -0.015 0.000 1.017 14 V HN 0.703 nan 8.190 nan 0.000 0.428 15 L N 3.368 124.567 121.223 -0.040 0.000 2.313 15 L HA 0.584 4.925 4.340 0.000 0.000 0.282 15 L C 0.877 177.704 176.870 -0.072 0.000 1.092 15 L CA 0.409 55.202 54.840 -0.077 0.000 0.831 15 L CB 0.778 42.760 42.059 -0.128 0.000 1.159 15 L HN 0.900 nan 8.230 nan 0.000 0.442 16 G N 3.915 112.676 108.800 -0.066 0.000 2.882 16 G HA2 0.210 4.171 3.960 0.000 0.000 0.164 16 G HA3 0.210 4.171 3.960 0.000 0.000 0.164 16 G C -0.566 174.304 174.900 -0.050 0.000 1.429 16 G CA -0.507 44.566 45.100 -0.045 0.000 1.059 16 G HN 0.660 nan 8.290 nan 0.000 0.581 17 Q N 0.310 120.094 119.800 -0.028 0.000 2.349 17 Q HA 0.304 4.644 4.340 0.000 0.000 0.287 17 Q C -0.460 175.530 176.000 -0.017 0.000 1.044 17 Q CA 0.649 56.444 55.803 -0.014 0.000 0.918 17 Q CB 0.471 29.206 28.738 -0.006 0.000 1.242 17 Q HN 0.669 nan 8.270 nan 0.000 0.405 18 N N -0.050 118.658 118.700 0.013 0.000 2.859 18 N HA 0.381 5.121 4.740 0.000 0.000 0.250 18 N C -1.896 173.680 175.510 0.111 0.000 1.341 18 N CA -0.939 52.136 53.050 0.042 0.000 0.881 18 N CB 1.429 39.899 38.487 -0.030 0.000 1.516 18 N HN 0.593 nan 8.380 nan 0.000 0.503 19 Q N -0.956 118.908 119.800 0.107 0.000 2.578 19 Q HA 0.563 4.903 4.340 0.000 0.000 0.284 19 Q C -1.905 174.138 176.000 0.072 0.000 0.960 19 Q CA -1.113 54.733 55.803 0.072 0.000 0.809 19 Q CB 1.945 30.648 28.738 -0.059 0.000 1.462 19 Q HN 0.841 nan 8.270 nan 0.000 0.392 20 Y N -1.559 118.603 120.300 -0.231 0.000 2.641 20 Y HA 0.866 5.416 4.550 0.000 0.000 0.333 20 Y C -0.791 174.929 175.900 -0.301 0.000 1.174 20 Y CA 0.017 57.965 58.100 -0.254 0.000 1.057 20 Y CB 1.297 39.581 38.460 -0.294 0.000 1.322 20 Y HN 1.132 nan 8.280 nan 0.000 0.457 21 G N 1.723 110.204 108.800 -0.532 0.000 2.335 21 G HA2 0.401 4.361 3.960 0.000 0.000 0.291 21 G HA3 0.401 4.361 3.960 0.000 0.000 0.291 21 G C -2.192 172.539 174.900 -0.282 0.000 1.261 21 G CA -1.159 43.584 45.100 -0.595 0.000 0.871 21 G HN 0.638 nan 8.290 nan 0.000 0.491 22 K N 0.214 120.464 120.400 -0.249 0.000 2.185 22 K HA 0.788 5.108 4.320 0.000 0.000 0.269 22 K C -0.051 176.472 176.600 -0.128 0.000 0.987 22 K CA 0.170 56.373 56.287 -0.140 0.000 0.865 22 K CB 1.322 33.763 32.500 -0.098 0.000 1.090 22 K HN 1.009 nan 8.250 nan 0.000 0.450 23 A N 3.555 126.322 122.820 -0.089 0.000 2.325 23 A HA 0.451 4.771 4.320 0.000 0.000 0.333 23 A C -0.870 176.693 177.584 -0.036 0.000 1.155 23 A CA -0.419 51.574 52.037 -0.073 0.000 0.814 23 A CB 0.260 19.219 19.000 -0.068 0.000 1.206 23 A HN 0.935 nan 8.150 nan 0.000 0.482 24 E N 0.019 120.204 120.200 -0.025 0.000 2.246 24 E HA -0.126 4.224 4.350 0.000 0.000 0.211 24 E C -0.807 175.808 176.600 0.026 0.000 1.278 24 E CA 0.419 56.825 56.400 0.010 0.000 0.694 24 E CB -1.669 28.045 29.700 0.023 0.000 1.166 24 E HN 0.400 nan 8.360 nan 0.000 0.370 25 V N 2.128 122.043 119.914 0.001 0.000 2.389 25 V HA 0.100 4.220 4.120 0.000 0.000 0.264 25 V C 0.931 177.049 176.094 0.040 0.000 1.049 25 V CA -0.113 62.188 62.300 0.002 0.000 0.932 25 V CB 0.812 32.560 31.823 -0.125 0.000 1.011 25 V HN 0.192 nan 8.190 nan 0.000 0.475 26 R N 5.270 125.849 120.500 0.131 0.000 2.242 26 R HA 0.371 4.712 4.340 0.000 0.000 0.334 26 R C -0.634 175.805 176.300 0.231 0.000 1.071 26 R CA -0.331 55.871 56.100 0.170 0.000 0.922 26 R CB 1.014 31.413 30.300 0.164 0.000 1.023 26 R HN 0.487 nan 8.270 nan 0.000 0.458 27 L N 3.884 125.213 121.223 0.177 0.000 2.346 27 L HA 0.510 4.850 4.340 0.000 0.000 0.276 27 L C -1.158 175.803 176.870 0.153 0.000 1.006 27 L CA -0.732 54.236 54.840 0.214 0.000 0.817 27 L CB 2.223 44.325 42.059 0.070 0.000 1.272 27 L HN 0.205 nan 8.230 nan 0.000 0.421 28 V N 4.993 124.987 119.914 0.133 0.000 2.443 28 V HA 0.376 4.496 4.120 0.000 0.000 0.293 28 V C -0.428 175.669 176.094 0.005 0.000 1.021 28 V CA -0.741 61.583 62.300 0.040 0.000 0.848 28 V CB 1.827 33.642 31.823 -0.012 0.000 0.998 28 V HN 0.748 nan 8.190 nan 0.000 0.424 29 K N 4.712 125.093 120.400 -0.033 0.000 2.265 29 K HA 0.632 4.952 4.320 0.000 0.000 0.267 29 K C -1.146 175.353 176.600 -0.168 0.000 0.994 29 K CA -0.298 55.946 56.287 -0.073 0.000 0.860 29 K CB 1.574 34.027 32.500 -0.078 0.000 1.099 29 K HN 0.389 nan 8.250 nan 0.000 0.448 30 V N 4.323 124.142 119.914 -0.159 0.000 2.394 30 V HA 0.361 4.481 4.120 0.000 0.000 0.282 30 V C -0.305 175.665 176.094 -0.206 0.000 1.031 30 V CA -0.694 61.487 62.300 -0.198 0.000 0.881 30 V CB 1.654 33.369 31.823 -0.180 0.000 0.982 30 V HN 0.847 nan 8.190 nan 0.000 0.451 31 T N 5.960 120.389 114.554 -0.208 0.000 2.743 31 T HA 0.424 4.774 4.350 0.000 0.000 0.292 31 T C 0.493 175.054 174.700 -0.233 0.000 0.972 31 T CA -0.503 61.485 62.100 -0.187 0.000 0.967 31 T CB 0.296 69.075 68.868 -0.149 0.000 0.926 31 T HN 0.842 nan 8.240 nan 0.000 0.459 32 R N 1.391 121.723 120.500 -0.279 0.000 2.661 32 R HA 0.204 4.544 4.340 0.000 0.000 0.429 32 R C 0.628 176.836 176.300 -0.153 0.000 1.044 32 R CA -0.528 55.337 56.100 -0.391 0.000 1.065 32 R CB -0.645 29.163 30.300 -0.819 0.000 1.377 32 R HN 0.404 nan 8.270 nan 0.000 0.600 33 N N 0.385 119.034 118.700 -0.085 0.000 2.223 33 N HA -0.146 4.594 4.740 0.000 0.000 0.185 33 N C 0.537 176.046 175.510 -0.002 0.000 1.016 33 N CA 1.599 54.625 53.050 -0.041 0.000 0.863 33 N CB -0.067 38.399 38.487 -0.035 0.000 0.983 33 N HN 0.455 nan 8.380 nan 0.000 0.429 34 T N -5.254 109.316 114.554 0.027 0.000 2.940 34 T HA 0.741 5.091 4.350 0.000 0.000 0.288 34 T C 0.984 175.775 174.700 0.152 0.000 1.045 34 T CA -0.540 61.600 62.100 0.067 0.000 1.018 34 T CB 1.585 70.488 68.868 0.059 0.000 1.151 34 T HN 0.086 nan 8.240 nan 0.000 0.529 35 A N 0.256 123.160 122.820 0.140 0.000 2.121 35 A HA 0.119 4.439 4.320 0.000 0.000 0.218 35 A C 1.597 179.309 177.584 0.213 0.000 1.154 35 A CA 0.733 52.872 52.037 0.170 0.000 0.679 35 A CB -0.626 18.422 19.000 0.081 0.000 0.795 35 A HN 0.666 nan 8.150 nan 0.000 0.458 36 R N 1.567 122.182 120.500 0.192 0.000 2.612 36 R HA 0.180 4.521 4.340 0.000 0.000 0.273 36 R C -0.594 175.891 176.300 0.307 0.000 1.376 36 R CA -0.096 56.117 56.100 0.188 0.000 1.171 36 R CB -1.256 29.114 30.300 0.116 0.000 1.151 36 R HN 0.642 nan 8.270 nan 0.000 0.560 37 H N 1.863 121.049 119.070 0.194 0.000 2.707 37 H HA 0.137 4.693 4.556 0.000 0.000 0.359 37 H C -0.086 175.386 175.328 0.239 0.000 1.113 37 H CA -0.268 55.906 56.048 0.210 0.000 1.422 37 H CB 1.056 30.997 29.762 0.300 0.000 1.443 37 H HN 0.416 nan 8.280 nan 0.000 0.591 38 E N 2.132 122.431 120.200 0.167 0.000 2.288 38 E HA 0.370 4.720 4.350 0.000 0.000 0.268 38 E C -0.550 175.939 176.600 -0.185 0.000 0.885 38 E CA -0.800 55.613 56.400 0.022 0.000 0.767 38 E CB 2.719 32.410 29.700 -0.016 0.000 1.220 38 E HN 0.338 nan 8.360 nan 0.000 0.427 39 I N 1.595 121.973 120.570 -0.319 0.000 2.498 39 I HA 0.291 4.461 4.170 0.000 0.000 0.290 39 I C -0.346 175.623 176.117 -0.246 0.000 1.032 39 I CA -0.581 60.461 61.300 -0.431 0.000 1.073 39 I CB 1.730 39.205 38.000 -0.874 0.000 1.251 39 I HN 0.354 nan 8.210 nan 0.000 0.426 40 Q N 3.607 123.282 119.800 -0.209 0.000 2.310 40 Q HA 0.377 4.717 4.340 0.000 0.000 0.270 40 Q C -1.333 174.656 176.000 -0.017 0.000 1.025 40 Q CA -0.657 55.084 55.803 -0.105 0.000 0.772 40 Q CB 2.756 31.365 28.738 -0.215 0.000 1.253 40 Q HN 0.380 nan 8.270 nan 0.000 0.450 41 D N 3.666 124.114 120.400 0.079 0.000 2.481 41 D HA 0.495 5.136 4.640 0.000 0.000 0.246 41 D C -1.335 175.033 176.300 0.114 0.000 1.109 41 D CA -0.222 53.897 54.000 0.199 0.000 0.845 41 D CB 0.801 41.908 40.800 0.512 0.000 1.160 41 D HN 0.435 nan 8.370 nan 0.000 0.534 42 L N 2.770 124.043 121.223 0.082 0.000 2.350 42 L HA 0.537 4.877 4.340 0.000 0.000 0.260 42 L C 0.028 176.919 176.870 0.034 0.000 1.015 42 L CA -1.011 53.785 54.840 -0.073 0.000 0.821 42 L CB 2.362 44.360 42.059 -0.102 0.000 1.370 42 L HN 0.294 nan 8.230 nan 0.000 0.416 43 N N 0.752 119.409 118.700 -0.070 0.000 2.573 43 N HA 0.451 5.191 4.740 0.000 0.000 0.262 43 N C -1.646 173.844 175.510 -0.035 0.000 1.029 43 N CA -0.308 52.769 53.050 0.046 0.000 0.882 43 N CB 1.590 40.160 38.487 0.139 0.000 1.204 43 N HN 0.244 nan 8.380 nan 0.000 0.519 44 V N 2.224 122.127 119.914 -0.019 0.000 2.472 44 V HA 0.458 4.578 4.120 0.000 0.000 0.290 44 V C 0.285 176.355 176.094 -0.039 0.000 1.037 44 V CA -0.262 62.022 62.300 -0.025 0.000 0.908 44 V CB 1.616 33.442 31.823 0.005 0.000 0.985 44 V HN 0.521 nan 8.190 nan 0.000 0.454 45 T N 3.063 117.588 114.554 -0.049 0.000 2.848 45 T HA 0.475 4.825 4.350 0.000 0.000 0.285 45 T C -0.461 174.169 174.700 -0.116 0.000 0.995 45 T CA -0.398 61.648 62.100 -0.091 0.000 0.970 45 T CB 1.548 70.351 68.868 -0.108 0.000 0.976 45 T HN 0.697 nan 8.240 nan 0.000 0.441 46 S N 3.192 118.781 115.700 -0.185 0.000 2.605 46 S HA 0.556 5.027 4.470 0.000 0.000 0.308 46 S C -1.222 173.040 174.600 -0.564 0.000 1.113 46 S CA -0.610 57.406 58.200 -0.308 0.000 1.049 46 S CB 0.814 63.974 63.200 -0.066 0.000 1.001 46 S HN 0.673 nan 8.310 nan 0.000 0.480 47 Q N 3.578 122.858 119.800 -0.867 0.000 2.323 47 Q HA 0.544 4.884 4.340 0.000 0.000 0.271 47 Q C -1.254 174.225 176.000 -0.867 0.000 1.048 47 Q CA -0.674 54.669 55.803 -0.767 0.000 0.792 47 Q CB 2.153 30.570 28.738 -0.535 0.000 1.280 47 Q HN 0.650 nan 8.270 nan 0.000 0.441 48 L N 1.877 122.674 121.223 -0.710 0.000 2.334 48 L HA 0.680 5.020 4.340 0.000 0.000 0.272 48 L C -0.241 176.646 176.870 0.028 0.000 1.020 48 L CA -0.852 53.775 54.840 -0.355 0.000 0.812 48 L CB 1.388 43.294 42.059 -0.254 0.000 1.264 48 L HN 0.429 nan 8.230 nan 0.000 0.439 49 R N 0.540 121.163 120.500 0.204 0.000 2.686 49 R HA 0.836 5.176 4.340 0.000 0.000 0.283 49 R C -0.294 176.150 176.300 0.240 0.000 0.978 49 R CA -0.537 55.750 56.100 0.312 0.000 0.897 49 R CB 2.321 32.675 30.300 0.089 0.000 1.192 49 R HN 0.884 nan 8.270 nan 0.000 0.457 50 G N 0.815 109.643 108.800 0.046 0.000 2.455 50 G HA2 -0.051 3.909 3.960 0.000 0.000 0.223 50 G HA3 -0.051 3.909 3.960 0.000 0.000 0.223 50 G C -1.748 172.876 174.900 -0.460 0.000 1.226 50 G CA -0.690 44.246 45.100 -0.273 0.000 0.948 50 G HN 0.515 nan 8.290 nan 0.000 0.478 51 D N 0.332 120.425 120.400 -0.512 0.000 2.441 51 D HA 0.563 5.203 4.640 0.000 0.000 0.221 51 D C -0.177 175.919 176.300 -0.340 0.000 1.156 51 D CA -0.426 53.410 54.000 -0.272 0.000 0.896 51 D CB -0.341 40.437 40.800 -0.037 0.000 1.028 51 D HN 0.213 nan 8.370 nan 0.000 0.509 52 F N 1.880 121.942 119.950 0.186 0.000 2.764 52 F HA 0.188 4.716 4.527 0.000 0.000 0.310 52 F C 1.793 177.688 175.800 0.158 0.000 1.124 52 F CA -0.623 57.483 58.000 0.175 0.000 1.252 52 F CB 0.575 39.703 39.000 0.214 0.000 1.010 52 F HN 0.262 nan 8.300 nan 0.000 0.518 53 E N 2.020 122.321 120.200 0.168 0.000 2.033 53 E HA -0.251 4.099 4.350 0.000 0.000 0.199 53 E C 2.313 178.965 176.600 0.087 0.000 1.011 53 E CA 2.075 58.528 56.400 0.088 0.000 0.815 53 E CB -0.184 29.532 29.700 0.027 0.000 0.755 53 E HN 0.311 nan 8.360 nan 0.000 0.451 54 A N 0.621 123.448 122.820 0.012 0.000 1.933 54 A HA -0.064 4.257 4.320 0.000 0.000 0.218 54 A C 2.435 179.994 177.584 -0.042 0.000 1.175 54 A CA 2.209 54.215 52.037 -0.051 0.000 0.628 54 A CB -1.044 17.860 19.000 -0.160 0.000 0.814 54 A HN 0.422 nan 8.150 nan 0.000 0.444 55 A N -0.693 122.119 122.820 -0.012 0.000 1.908 55 A HA -0.171 4.149 4.320 0.000 0.000 0.218 55 A C 1.977 179.483 177.584 -0.129 0.000 1.181 55 A CA 2.029 54.008 52.037 -0.098 0.000 0.627 55 A CB -0.802 18.120 19.000 -0.130 0.000 0.818 55 A HN 0.668 nan 8.150 nan 0.000 0.445 56 H N -0.511 118.526 119.070 -0.056 0.000 2.372 56 H HA -0.026 4.530 4.556 0.000 0.000 0.301 56 H C 2.543 177.844 175.328 -0.045 0.000 1.065 56 H CA 2.051 58.069 56.048 -0.050 0.000 1.364 56 H CB -0.288 29.461 29.762 -0.021 0.000 1.406 56 H HN 0.640 nan 8.280 nan 0.000 0.521 57 T N -2.977 111.631 114.554 0.090 0.000 3.067 57 T HA 0.279 4.629 4.350 0.000 0.000 0.261 57 T C 1.644 176.339 174.700 -0.008 0.000 1.110 57 T CA 0.664 62.783 62.100 0.030 0.000 1.113 57 T CB 0.214 69.093 68.868 0.019 0.000 0.917 57 T HN 0.323 nan 8.240 nan 0.000 0.499 58 A N -0.174 122.629 122.820 -0.029 0.000 2.606 58 A HA 0.703 5.024 4.320 0.000 0.000 0.230 58 A C 1.638 179.182 177.584 -0.067 0.000 1.279 58 A CA 0.386 52.395 52.037 -0.047 0.000 1.010 58 A CB -0.155 18.814 19.000 -0.053 0.000 1.271 58 A HN 1.264 nan 8.150 nan 0.000 0.584 59 G N 0.554 109.303 108.800 -0.085 0.000 2.160 59 G HA2 -0.242 3.718 3.960 0.000 0.000 0.251 59 G HA3 -0.242 3.718 3.960 0.000 0.000 0.251 59 G C -0.202 174.630 174.900 -0.114 0.000 1.008 59 G CA 0.420 45.456 45.100 -0.108 0.000 0.724 59 G HN 0.694 nan 8.290 nan 0.000 0.514 60 D N 0.263 120.590 120.400 -0.121 0.000 2.339 60 D HA 0.311 4.951 4.640 0.000 0.000 0.241 60 D C 1.075 177.272 176.300 -0.172 0.000 1.183 60 D CA -0.676 53.239 54.000 -0.141 0.000 0.859 60 D CB 0.102 40.808 40.800 -0.156 0.000 1.067 60 D HN 0.107 nan 8.370 nan 0.000 0.484 61 N N 3.182 121.790 118.700 -0.154 0.000 2.313 61 N HA 0.059 4.799 4.740 0.000 0.000 0.207 61 N C 1.223 176.644 175.510 -0.148 0.000 1.141 61 N CA 0.047 53.005 53.050 -0.153 0.000 0.830 61 N CB 0.719 39.131 38.487 -0.124 0.000 1.008 61 N HN 0.495 nan 8.380 nan 0.000 0.481 62 A N 0.474 123.166 122.820 -0.214 0.000 1.940 62 A HA -0.192 4.128 4.320 0.000 0.000 0.219 62 A C 1.442 178.848 177.584 -0.296 0.000 1.176 62 A CA 1.413 53.310 52.037 -0.233 0.000 0.631 62 A CB -0.422 18.391 19.000 -0.311 0.000 0.814 62 A HN 0.273 nan 8.150 nan 0.000 0.446 63 H N -1.364 117.378 119.070 -0.547 0.000 2.553 63 H HA 0.227 4.783 4.556 0.000 0.000 0.265 63 H C 0.149 175.484 175.328 0.011 0.000 0.964 63 H CA -0.138 55.366 56.048 -0.907 0.000 1.156 63 H CB -0.256 28.964 29.762 -0.904 0.000 1.411 63 H HN 0.172 nan 8.280 nan 0.000 0.558 64 V N 2.674 122.630 119.914 0.068 0.000 2.287 64 V HA 0.014 4.134 4.120 0.000 0.000 0.246 64 V C 0.435 176.596 176.094 0.112 0.000 1.165 64 V CA -0.370 61.930 62.300 -0.000 0.000 1.088 64 V CB -0.111 31.573 31.823 -0.233 0.000 1.242 64 V HN -0.038 nan 8.190 nan 0.000 0.497 65 V N 5.160 125.214 119.914 0.232 0.000 2.425 65 V HA 0.196 4.316 4.120 0.000 0.000 0.276 65 V C 1.225 177.395 176.094 0.126 0.000 1.017 65 V CA 0.023 62.373 62.300 0.083 0.000 1.062 65 V CB 0.391 32.105 31.823 -0.183 0.000 0.997 65 V HN 0.923 nan 8.190 nan 0.000 0.476 66 A N 4.642 127.518 122.820 0.093 0.000 2.587 66 A HA 0.171 4.491 4.320 0.000 0.000 0.235 66 A C 1.753 179.371 177.584 0.056 0.000 1.044 66 A CA 0.571 52.656 52.037 0.079 0.000 0.754 66 A CB 0.051 19.085 19.000 0.057 0.000 0.968 66 A HN 1.164 nan 8.150 nan 0.000 0.509 67 T N -0.302 114.284 114.554 0.052 0.000 2.833 67 T HA -0.210 4.140 4.350 0.000 0.000 0.269 67 T C 1.248 175.941 174.700 -0.012 0.000 1.054 67 T CA 2.001 64.082 62.100 -0.030 0.000 1.135 67 T CB -0.443 68.410 68.868 -0.024 0.000 0.869 67 T HN 0.735 nan 8.240 nan 0.000 0.466 68 D N 0.984 121.397 120.400 0.022 0.000 2.144 68 D HA -0.091 4.549 4.640 0.000 0.000 0.199 68 D C 2.161 178.499 176.300 0.063 0.000 0.984 68 D CA 1.537 55.562 54.000 0.042 0.000 0.834 68 D CB -0.387 40.440 40.800 0.044 0.000 0.955 68 D HN 0.407 nan 8.370 nan 0.000 0.465 69 T N -0.278 114.319 114.554 0.073 0.000 2.821 69 T HA -0.137 4.214 4.350 0.000 0.000 0.267 69 T C 1.855 176.638 174.700 0.139 0.000 1.046 69 T CA 0.991 63.159 62.100 0.115 0.000 1.139 69 T CB -0.199 68.757 68.868 0.148 0.000 0.871 69 T HN 0.279 nan 8.240 nan 0.000 0.454 70 Q N 0.598 120.451 119.800 0.087 0.000 2.124 70 Q HA -0.094 4.247 4.340 0.000 0.000 0.202 70 Q C 2.406 178.442 176.000 0.060 0.000 0.977 70 Q CA 1.137 56.996 55.803 0.093 0.000 0.850 70 Q CB -0.140 28.466 28.738 -0.220 0.000 0.901 70 Q HN 0.428 nan 8.270 nan 0.000 0.429 71 K N 0.746 121.157 120.400 0.017 0.000 2.026 71 K HA -0.174 4.146 4.320 0.000 0.000 0.208 71 K C 1.619 178.250 176.600 0.051 0.000 1.048 71 K CA 1.379 57.669 56.287 0.006 0.000 0.929 71 K CB 0.048 32.586 32.500 0.063 0.000 0.713 71 K HN 0.123 nan 8.250 nan 0.000 0.439 72 N N 0.415 119.181 118.700 0.110 0.000 2.149 72 N HA -0.122 4.618 4.740 0.000 0.000 0.188 72 N C 1.659 177.199 175.510 0.050 0.000 1.019 72 N CA 1.800 54.935 53.050 0.141 0.000 0.857 72 N CB -0.723 37.828 38.487 0.108 0.000 0.997 72 N HN 0.269 nan 8.380 nan 0.000 0.426 73 T N 0.794 115.315 114.554 -0.055 0.000 2.746 73 T HA -0.050 4.300 4.350 0.000 0.000 0.267 73 T C 2.175 176.626 174.700 -0.414 0.000 1.039 73 T CA 0.794 62.684 62.100 -0.350 0.000 1.142 73 T CB -0.362 68.257 68.868 -0.415 0.000 0.866 73 T HN -0.023 nan 8.240 nan 0.000 0.444 74 V N 0.454 120.227 119.914 -0.236 0.000 2.255 74 V HA -0.209 3.911 4.120 0.000 0.000 0.247 74 V C 2.183 178.272 176.094 -0.008 0.000 1.051 74 V CA 1.702 63.894 62.300 -0.181 0.000 1.018 74 V CB -0.786 30.875 31.823 -0.269 0.000 0.641 74 V HN 0.475 nan 8.190 nan 0.000 0.445 75 Y N 0.486 120.844 120.300 0.098 0.000 2.242 75 Y HA -0.059 4.491 4.550 0.000 0.000 0.291 75 Y C 2.490 178.469 175.900 0.131 0.000 1.137 75 Y CA 1.009 59.176 58.100 0.112 0.000 1.181 75 Y CB -1.078 37.422 38.460 0.066 0.000 0.989 75 Y HN 0.185 nan 8.280 nan 0.000 0.527 76 A N -0.361 122.603 122.820 0.240 0.000 1.902 76 A HA -0.154 4.166 4.320 0.000 0.000 0.217 76 A C 2.158 179.953 177.584 0.351 0.000 1.181 76 A CA 1.278 53.449 52.037 0.223 0.000 0.623 76 A CB -1.289 17.798 19.000 0.144 0.000 0.818 76 A HN 0.508 nan 8.150 nan 0.000 0.443 77 F N -0.147 119.841 119.950 0.064 0.000 2.234 77 F HA -0.125 4.402 4.527 0.000 0.000 0.299 77 F C 2.794 178.769 175.800 0.291 0.000 1.087 77 F CA 0.301 58.356 58.000 0.092 0.000 1.340 77 F CB -0.013 38.954 39.000 -0.054 0.000 1.031 77 F HN 0.326 nan 8.300 nan 0.000 0.500 78 A N 0.366 123.503 122.820 0.528 0.000 2.019 78 A HA -0.244 4.076 4.320 0.000 0.000 0.219 78 A C 1.961 179.705 177.584 0.267 0.000 1.164 78 A CA 1.559 53.804 52.037 0.347 0.000 0.644 78 A CB -0.643 18.478 19.000 0.201 0.000 0.805 78 A HN 0.278 nan 8.150 nan 0.000 0.449 79 R N 0.829 121.460 120.500 0.218 0.000 2.127 79 R HA -0.134 4.206 4.340 0.000 0.000 0.238 79 R C 0.957 177.309 176.300 0.087 0.000 1.134 79 R CA 2.062 58.238 56.100 0.126 0.000 0.975 79 R CB -0.555 29.811 30.300 0.111 0.000 0.865 79 R HN 0.496 nan 8.270 nan 0.000 0.447 80 D N -0.370 120.094 120.400 0.106 0.000 2.317 80 D HA 0.115 4.756 4.640 0.000 0.000 0.211 80 D C 0.701 177.037 176.300 0.059 0.000 0.966 80 D CA 1.327 55.358 54.000 0.051 0.000 0.876 80 D CB 0.021 40.823 40.800 0.003 0.000 0.927 80 D HN 0.448 nan 8.370 nan 0.000 0.519 81 G N 0.971 109.849 108.800 0.130 0.000 2.730 81 G HA2 -0.004 3.957 3.960 0.000 0.000 0.686 81 G HA3 -0.004 3.957 3.960 0.000 0.000 0.686 81 G C -0.755 174.274 174.900 0.215 0.000 1.343 81 G CA -0.510 44.615 45.100 0.043 0.000 0.826 81 G HN 0.197 nan 8.290 nan 0.000 0.582 82 F N -2.432 117.484 119.950 -0.056 0.000 2.628 82 F HA 0.838 5.366 4.527 0.000 0.000 0.309 82 F C 0.753 176.540 175.800 -0.023 0.000 1.108 82 F CA -0.512 57.480 58.000 -0.013 0.000 0.971 82 F CB 0.856 39.869 39.000 0.022 0.000 1.279 82 F HN 1.221 nan 8.300 nan 0.000 0.441 83 A N 1.117 123.999 122.820 0.104 0.000 1.897 83 A HA 0.324 4.644 4.320 0.000 0.000 0.215 83 A C 0.960 178.600 177.584 0.093 0.000 1.181 83 A CA 1.869 53.934 52.037 0.046 0.000 0.620 83 A CB -0.716 18.332 19.000 0.080 0.000 0.821 83 A HN 1.143 nan 8.150 nan 0.000 0.443 84 T N -6.465 108.218 114.554 0.215 0.000 2.864 84 T HA 0.443 4.793 4.350 0.000 0.000 0.299 84 T C 0.617 175.473 174.700 0.261 0.000 1.166 84 T CA 0.241 62.468 62.100 0.210 0.000 1.007 84 T CB 1.132 70.113 68.868 0.188 0.000 1.219 84 T HN -0.046 nan 8.240 nan 0.000 0.506 85 T N 1.022 115.659 114.554 0.139 0.000 2.684 85 T HA -0.088 4.262 4.350 0.000 0.000 0.267 85 T C 1.629 176.295 174.700 -0.056 0.000 1.036 85 T CA 2.093 64.219 62.100 0.044 0.000 1.148 85 T CB -0.450 68.384 68.868 -0.056 0.000 0.863 85 T HN 0.781 nan 8.240 nan 0.000 0.436 86 E N 0.939 121.000 120.200 -0.232 0.000 2.085 86 E HA -0.133 4.217 4.350 0.000 0.000 0.194 86 E C 2.201 178.625 176.600 -0.293 0.000 0.994 86 E CA 1.025 57.145 56.400 -0.467 0.000 0.801 86 E CB -0.182 28.725 29.700 -1.322 0.000 0.743 86 E HN 0.586 nan 8.360 nan 0.000 0.453 87 E N -0.239 119.883 120.200 -0.129 0.000 2.077 87 E HA -0.219 4.131 4.350 0.000 0.000 0.193 87 E C 1.823 178.439 176.600 0.026 0.000 0.989 87 E CA 0.857 57.265 56.400 0.015 0.000 0.800 87 E CB -0.156 29.625 29.700 0.135 0.000 0.746 87 E HN 0.272 nan 8.360 nan 0.000 0.452 88 F N 1.523 121.388 119.950 -0.141 0.000 2.102 88 F HA -0.139 4.388 4.527 0.000 0.000 0.298 88 F C 2.019 177.679 175.800 -0.234 0.000 1.105 88 F CA 1.316 59.149 58.000 -0.277 0.000 1.239 88 F CB -0.324 38.263 39.000 -0.688 0.000 0.991 88 F HN -0.003 nan 8.300 nan 0.000 0.474 89 L N -0.513 120.576 121.223 -0.222 0.000 2.083 89 L HA -0.234 4.106 4.340 0.000 0.000 0.209 89 L C 2.509 179.186 176.870 -0.322 0.000 1.083 89 L CA 1.022 55.695 54.840 -0.278 0.000 0.752 89 L CB -0.828 41.160 42.059 -0.119 0.000 0.899 89 L HN 0.202 nan 8.230 nan 0.000 0.433 90 L N -0.442 120.642 121.223 -0.232 0.000 2.046 90 L HA -0.226 4.115 4.340 0.000 0.000 0.208 90 L C 2.885 179.602 176.870 -0.255 0.000 1.077 90 L CA 1.252 55.968 54.840 -0.206 0.000 0.747 90 L CB -0.479 41.513 42.059 -0.112 0.000 0.896 90 L HN 0.263 nan 8.230 nan 0.000 0.432 91 R N 0.471 120.822 120.500 -0.249 0.000 2.081 91 R HA -0.155 4.186 4.340 0.000 0.000 0.235 91 R C 2.345 178.511 176.300 -0.223 0.000 1.131 91 R CA 1.304 57.261 56.100 -0.238 0.000 0.960 91 R CB -0.191 29.951 30.300 -0.262 0.000 0.856 91 R HN 0.299 nan 8.270 nan 0.000 0.436 92 L N -0.357 120.642 121.223 -0.373 0.000 2.017 92 L HA -0.104 4.236 4.340 0.000 0.000 0.208 92 L C 2.600 179.033 176.870 -0.729 0.000 1.073 92 L CA 1.509 56.066 54.840 -0.471 0.000 0.745 92 L CB -0.792 40.899 42.059 -0.613 0.000 0.894 92 L HN 0.451 nan 8.230 nan 0.000 0.432 93 G N -0.014 108.105 108.800 -1.136 0.000 2.421 93 G HA2 -0.236 3.724 3.960 0.000 0.000 0.216 93 G HA3 -0.236 3.724 3.960 0.000 0.000 0.216 93 G C 1.674 176.194 174.900 -0.633 0.000 1.171 93 G CA 0.565 44.721 45.100 -1.573 0.000 0.775 93 G HN 0.301 nan 8.290 nan 0.000 0.543 94 K N -0.441 119.737 120.400 -0.370 0.000 2.097 94 K HA -0.113 4.207 4.320 0.000 0.000 0.206 94 K C 2.212 178.718 176.600 -0.158 0.000 1.049 94 K CA 1.295 57.464 56.287 -0.197 0.000 0.933 94 K CB -0.270 32.140 32.500 -0.151 0.000 0.717 94 K HN 0.495 nan 8.250 nan 0.000 0.442 95 H N 0.341 119.254 119.070 -0.262 0.000 2.293 95 H HA -0.134 4.422 4.556 0.000 0.000 0.300 95 H C 1.681 176.850 175.328 -0.266 0.000 1.082 95 H CA 1.930 57.813 56.048 -0.276 0.000 1.308 95 H CB -0.222 29.351 29.762 -0.314 0.000 1.375 95 H HN 0.065 nan 8.280 nan 0.000 0.495 96 F N 0.445 120.285 119.950 -0.183 0.000 2.146 96 F HA -0.123 4.404 4.527 0.000 0.000 0.298 96 F C 2.930 178.751 175.800 0.034 0.000 1.096 96 F CA 1.693 59.690 58.000 -0.005 0.000 1.275 96 F CB -1.021 38.113 39.000 0.223 0.000 1.008 96 F HN 0.409 nan 8.300 nan 0.000 0.480 97 T N -2.259 112.385 114.554 0.150 0.000 2.777 97 T HA -0.145 4.205 4.350 0.000 0.000 0.266 97 T C 1.692 176.359 174.700 -0.056 0.000 1.040 97 T CA 1.485 63.633 62.100 0.081 0.000 1.141 97 T CB -0.513 68.402 68.868 0.079 0.000 0.868 97 T HN 0.317 nan 8.240 nan 0.000 0.444 98 E N 0.976 121.100 120.200 -0.127 0.000 2.230 98 E HA 0.136 4.486 4.350 0.000 0.000 0.192 98 E C 2.386 178.804 176.600 -0.304 0.000 0.987 98 E CA 0.469 56.761 56.400 -0.180 0.000 0.841 98 E CB -0.290 29.317 29.700 -0.155 0.000 0.783 98 E HN 0.679 nan 8.360 nan 0.000 0.481 99 G N 0.223 108.745 108.800 -0.464 0.000 2.572 99 G HA2 -0.041 3.919 3.960 0.000 0.000 0.216 99 G HA3 -0.041 3.919 3.960 0.000 0.000 0.216 99 G C 0.096 174.258 174.900 -1.231 0.000 1.133 99 G CA 0.118 44.709 45.100 -0.848 0.000 0.791 99 G HN 0.009 nan 8.290 nan 0.000 0.538 100 F N 0.102 119.788 119.950 -0.440 0.000 2.562 100 F HA 0.355 4.883 4.527 0.000 0.000 0.319 100 F C 0.239 175.598 175.800 -0.734 0.000 1.154 100 F CA -1.338 56.188 58.000 -0.789 0.000 0.931 100 F CB 1.869 40.237 39.000 -1.053 0.000 1.198 100 F HN -0.158 nan 8.300 nan 0.000 0.444 101 D N 1.812 121.925 120.400 -0.480 0.000 2.149 101 D HA -0.192 4.448 4.640 0.000 0.000 0.198 101 D C 1.788 177.982 176.300 -0.177 0.000 0.990 101 D CA 1.753 55.621 54.000 -0.221 0.000 0.839 101 D CB -0.089 40.687 40.800 -0.041 0.000 0.948 101 D HN 0.779 nan 8.370 nan 0.000 0.460 102 W N 0.766 121.988 121.300 -0.131 0.000 3.180 102 W HA 0.256 4.916 4.660 0.000 0.000 0.254 102 W C -0.027 176.338 176.519 -0.256 0.000 1.318 102 W CA -0.315 56.851 57.345 -0.297 0.000 1.608 102 W CB -0.405 28.616 29.460 -0.732 0.000 1.124 102 W HN -0.356 nan 8.180 nan 0.000 0.694 103 V N 3.252 122.935 119.914 -0.386 0.000 2.318 103 V HA 0.150 4.271 4.120 0.000 0.000 0.271 103 V C 1.169 177.242 176.094 -0.035 0.000 1.030 103 V CA 0.389 62.616 62.300 -0.120 0.000 0.844 103 V CB 0.718 32.531 31.823 -0.016 0.000 1.015 103 V HN 0.303 nan 8.190 nan 0.000 0.460 104 T N 0.636 115.189 114.554 -0.002 0.000 3.040 104 T HA 0.516 4.866 4.350 0.000 0.000 0.250 104 T C 0.738 175.484 174.700 0.077 0.000 1.058 104 T CA 0.474 62.586 62.100 0.021 0.000 0.988 104 T CB 0.580 69.447 68.868 -0.001 0.000 0.993 104 T HN 0.934 nan 8.240 nan 0.000 0.519 105 G N -1.174 107.705 108.800 0.132 0.000 2.428 105 G HA2 0.609 4.569 3.960 0.000 0.000 0.305 105 G HA3 0.609 4.569 3.960 0.000 0.000 0.305 105 G C -0.586 174.415 174.900 0.169 0.000 1.260 105 G CA -0.134 45.078 45.100 0.188 0.000 0.853 105 G HN 0.931 nan 8.290 nan 0.000 0.480 106 G N -1.326 107.465 108.800 -0.015 0.000 2.333 106 G HA2 0.595 4.555 3.960 0.000 0.000 0.288 106 G HA3 0.595 4.555 3.960 0.000 0.000 0.288 106 G C -1.775 172.674 174.900 -0.753 0.000 1.286 106 G CA -0.129 44.612 45.100 -0.599 0.000 0.865 106 G HN 0.839 nan 8.290 nan 0.000 0.506 107 R N -0.215 119.571 120.500 -1.189 0.000 2.515 107 R HA 0.467 4.807 4.340 0.000 0.000 0.291 107 R C -1.748 174.023 176.300 -0.882 0.000 1.046 107 R CA -0.773 54.918 56.100 -0.681 0.000 0.914 107 R CB 1.189 31.249 30.300 -0.400 0.000 1.191 107 R HN 0.537 nan 8.270 nan 0.000 0.435 108 W N 3.680 124.908 121.300 -0.119 0.000 2.538 108 W HA 0.655 5.315 4.660 0.000 0.000 0.322 108 W C -0.619 175.817 176.519 -0.138 0.000 1.028 108 W CA -0.743 56.522 57.345 -0.134 0.000 1.228 108 W CB 2.163 31.548 29.460 -0.124 0.000 1.356 108 W HN 0.627 nan 8.180 nan 0.000 0.452 109 A N 2.128 124.950 122.820 0.003 0.000 2.479 109 A HA 1.033 5.353 4.320 0.000 0.000 0.296 109 A C -1.327 176.223 177.584 -0.057 0.000 1.121 109 A CA -0.622 51.386 52.037 -0.049 0.000 0.743 109 A CB 1.935 20.880 19.000 -0.091 0.000 1.323 109 A HN 0.776 nan 8.150 nan 0.000 0.415 110 A N 0.066 122.828 122.820 -0.097 0.000 2.604 110 A HA 0.685 5.005 4.320 0.000 0.000 0.295 110 A C -1.301 176.158 177.584 -0.208 0.000 1.067 110 A CA -0.446 51.513 52.037 -0.129 0.000 0.683 110 A CB 1.124 20.060 19.000 -0.107 0.000 1.281 110 A HN 0.779 nan 8.150 nan 0.000 0.407 111 Q N 0.557 120.173 119.800 -0.307 0.000 2.312 111 Q HA 0.536 4.876 4.340 0.000 0.000 0.263 111 Q C -0.819 174.700 176.000 -0.802 0.000 0.995 111 Q CA -0.458 55.044 55.803 -0.501 0.000 0.853 111 Q CB 2.366 30.800 28.738 -0.507 0.000 1.300 111 Q HN 0.705 nan 8.270 nan 0.000 0.448 112 Q N 2.756 122.072 119.800 -0.808 0.000 2.322 112 Q HA 0.439 4.779 4.340 0.000 0.000 0.265 112 Q C -1.581 173.778 176.000 -1.069 0.000 0.985 112 Q CA -0.438 54.864 55.803 -0.834 0.000 0.849 112 Q CB 0.931 29.296 28.738 -0.621 0.000 1.274 112 Q HN 0.511 nan 8.270 nan 0.000 0.449 113 F N 3.169 122.857 119.950 -0.437 0.000 2.436 113 F HA 0.464 4.991 4.527 0.000 0.000 0.340 113 F C -0.438 175.094 175.800 -0.445 0.000 1.113 113 F CA -0.882 56.864 58.000 -0.424 0.000 1.022 113 F CB 0.975 39.865 39.000 -0.183 0.000 1.128 113 F HN 0.436 nan 8.300 nan 0.000 0.466 114 F N 1.067 121.074 119.950 0.095 0.000 2.385 114 F HA 0.422 4.949 4.527 0.000 0.000 0.336 114 F C -0.663 175.085 175.800 -0.087 0.000 1.100 114 F CA -0.798 57.243 58.000 0.068 0.000 1.116 114 F CB 0.942 39.982 39.000 0.065 0.000 1.166 114 F HN 0.367 nan 8.300 nan 0.000 0.511 115 W N 1.786 123.246 121.300 0.267 0.000 2.819 115 W HA 0.440 5.100 4.660 0.000 0.000 0.337 115 W C -0.999 175.659 176.519 0.232 0.000 1.077 115 W CA -0.560 56.900 57.345 0.191 0.000 1.226 115 W CB 1.451 30.945 29.460 0.056 0.000 1.419 115 W HN 0.293 nan 8.180 nan 0.000 0.502 116 D N 1.474 122.153 120.400 0.466 0.000 2.340 116 D HA 0.395 5.035 4.640 0.000 0.000 0.240 116 D C -0.137 176.413 176.300 0.417 0.000 1.001 116 D CA -0.890 53.324 54.000 0.356 0.000 0.888 116 D CB 1.664 42.588 40.800 0.207 0.000 1.310 116 D HN 0.138 nan 8.370 nan 0.000 0.474 117 R N 0.621 121.302 120.500 0.301 0.000 2.641 117 R HA 0.312 4.652 4.340 0.000 0.000 0.269 117 R C 0.107 176.433 176.300 0.043 0.000 1.074 117 R CA -0.543 55.616 56.100 0.098 0.000 1.133 117 R CB 0.871 31.180 30.300 0.016 0.000 1.029 117 R HN 0.317 nan 8.270 nan 0.000 0.488 118 I N 3.216 123.754 120.570 -0.053 0.000 2.322 118 I HA 0.017 4.187 4.170 0.000 0.000 0.292 118 I C 0.116 176.229 176.117 -0.007 0.000 1.060 118 I CA -0.262 61.028 61.300 -0.016 0.000 1.309 118 I CB 0.062 38.028 38.000 -0.056 0.000 1.415 118 I HN 0.696 nan 8.210 nan 0.000 0.492 119 N N 4.419 123.123 118.700 0.007 0.000 2.716 119 N HA -0.265 4.475 4.740 0.000 0.000 0.250 119 N C 0.337 175.839 175.510 -0.014 0.000 1.033 119 N CA 1.158 54.208 53.050 0.000 0.000 0.727 119 N CB -1.017 37.469 38.487 -0.002 0.000 0.950 119 N HN 0.761 nan 8.380 nan 0.000 0.541 120 D N -2.139 118.255 120.400 -0.010 0.000 2.911 120 D HA -0.285 4.355 4.640 0.000 0.000 0.227 120 D C -0.295 175.966 176.300 -0.065 0.000 1.164 120 D CA 1.051 55.037 54.000 -0.023 0.000 0.782 120 D CB -0.894 39.892 40.800 -0.022 0.000 1.094 120 D HN 0.653 nan 8.370 nan 0.000 0.425 121 H N 0.371 119.320 119.070 -0.201 0.000 2.815 121 H HA 0.062 4.618 4.556 0.000 0.000 0.350 121 H C 0.961 176.072 175.328 -0.361 0.000 1.080 121 H CA 0.796 56.664 56.048 -0.300 0.000 1.433 121 H CB 0.973 30.504 29.762 -0.385 0.000 1.432 121 H HN 0.070 nan 8.280 nan 0.000 0.592 122 D N 1.215 121.506 120.400 -0.181 0.000 2.178 122 D HA -0.138 4.502 4.640 0.000 0.000 0.201 122 D C 0.986 177.283 176.300 -0.005 0.000 0.980 122 D CA 1.493 55.462 54.000 -0.053 0.000 0.842 122 D CB 0.075 40.844 40.800 -0.051 0.000 0.948 122 D HN 0.738 nan 8.370 nan 0.000 0.472 123 H N -2.542 116.520 119.070 -0.013 0.000 3.064 123 H HA 0.683 5.239 4.556 0.000 0.000 0.232 123 H C -0.943 174.038 175.328 -0.579 0.000 1.308 123 H CA -0.518 55.354 56.048 -0.294 0.000 1.010 123 H CB -0.295 29.258 29.762 -0.347 0.000 2.408 123 H HN -0.057 nan 8.280 nan 0.000 0.599 124 A N 1.323 123.441 122.820 -1.170 0.000 2.359 124 A HA 0.645 4.965 4.320 0.000 0.000 0.303 124 A C -1.664 175.395 177.584 -0.876 0.000 1.066 124 A CA -0.492 51.030 52.037 -0.859 0.000 0.730 124 A CB 1.243 19.640 19.000 -1.004 0.000 1.211 124 A HN 0.204 nan 8.150 nan 0.000 0.439 125 F N 0.647 120.604 119.950 0.012 0.000 2.629 125 F HA 0.778 5.306 4.527 0.000 0.000 0.316 125 F C 0.582 176.593 175.800 0.353 0.000 1.081 125 F CA -0.621 57.494 58.000 0.191 0.000 0.954 125 F CB 2.311 41.453 39.000 0.236 0.000 1.337 125 F HN 0.583 nan 8.300 nan 0.000 0.474 126 S N 0.615 116.670 115.700 0.593 0.000 2.536 126 S HA 0.624 5.094 4.470 0.000 0.000 0.287 126 S C -0.980 173.730 174.600 0.183 0.000 1.101 126 S CA -1.093 57.330 58.200 0.371 0.000 0.950 126 S CB 2.146 65.450 63.200 0.173 0.000 1.056 126 S HN 0.593 nan 8.310 nan 0.000 0.481 127 R N 1.785 122.101 120.500 -0.307 0.000 2.438 127 R HA 0.231 4.571 4.340 0.000 0.000 0.287 127 R C -0.524 175.605 176.300 -0.285 0.000 1.077 127 R CA -0.210 55.449 56.100 -0.735 0.000 1.034 127 R CB 0.388 30.070 30.300 -1.031 0.000 0.993 127 R HN 0.782 nan 8.270 nan 0.000 0.459 128 N N 2.875 121.463 118.700 -0.187 0.000 2.500 128 N HA 0.059 4.799 4.740 0.000 0.000 0.236 128 N C -0.325 175.176 175.510 -0.016 0.000 1.022 128 N CA -0.049 52.987 53.050 -0.024 0.000 0.935 128 N CB 0.692 39.230 38.487 0.084 0.000 1.147 128 N HN 0.398 nan 8.380 nan 0.000 0.512 129 K N 1.237 121.610 120.400 -0.045 0.000 2.437 129 K HA 0.155 4.475 4.320 0.000 0.000 0.198 129 K C 0.730 177.346 176.600 0.026 0.000 1.024 129 K CA -0.024 56.245 56.287 -0.029 0.000 1.148 129 K CB 0.412 32.865 32.500 -0.079 0.000 0.860 129 K HN 0.339 nan 8.250 nan 0.000 0.515 130 S N 1.563 117.291 115.700 0.047 0.000 2.555 130 S HA -0.078 4.393 4.470 0.000 0.000 0.230 130 S C 0.216 174.863 174.600 0.079 0.000 0.978 130 S CA 0.555 58.781 58.200 0.044 0.000 0.934 130 S CB -0.242 62.974 63.200 0.026 0.000 0.766 130 S HN 0.516 nan 8.310 nan 0.000 0.533 131 E N -1.083 119.210 120.200 0.156 0.000 2.388 131 E HA 0.473 4.823 4.350 0.000 0.000 0.281 131 E C -1.918 174.866 176.600 0.307 0.000 1.046 131 E CA -0.885 55.642 56.400 0.211 0.000 0.825 131 E CB 1.143 30.986 29.700 0.239 0.000 1.243 131 E HN -0.111 nan 8.360 nan 0.000 0.438 132 V N 1.547 121.610 119.914 0.248 0.000 2.540 132 V HA 0.522 4.642 4.120 0.000 0.000 0.302 132 V C -0.160 176.020 176.094 0.143 0.000 1.035 132 V CA -0.800 61.595 62.300 0.158 0.000 0.873 132 V CB 1.675 33.571 31.823 0.122 0.000 0.992 132 V HN 0.690 nan 8.190 nan 0.000 0.428 133 R N 2.592 123.076 120.500 -0.027 0.000 2.428 133 R HA 0.714 5.054 4.340 0.000 0.000 0.294 133 R C -0.202 175.990 176.300 -0.180 0.000 1.000 133 R CA -0.114 55.964 56.100 -0.037 0.000 0.960 133 R CB 1.525 31.646 30.300 -0.299 0.000 1.076 133 R HN 0.922 nan 8.270 nan 0.000 0.475 134 T N 0.084 114.569 114.554 -0.115 0.000 2.916 134 T HA 0.850 5.201 4.350 0.000 0.000 0.292 134 T C -0.951 173.636 174.700 -0.189 0.000 1.064 134 T CA -0.843 61.157 62.100 -0.167 0.000 1.011 134 T CB 2.008 70.798 68.868 -0.130 0.000 1.152 134 T HN 0.686 nan 8.240 nan 0.000 0.510 135 A N 0.946 123.656 122.820 -0.184 0.000 2.540 135 A HA 0.709 5.029 4.320 0.000 0.000 0.297 135 A C -1.393 176.098 177.584 -0.155 0.000 1.056 135 A CA -0.765 51.163 52.037 -0.183 0.000 0.700 135 A CB 1.658 20.554 19.000 -0.173 0.000 1.280 135 A HN 1.095 nan 8.150 nan 0.000 0.398 136 V N 2.215 122.032 119.914 -0.162 0.000 2.686 136 V HA 0.639 4.759 4.120 0.000 0.000 0.306 136 V C -1.032 175.001 176.094 -0.102 0.000 1.065 136 V CA -0.472 61.751 62.300 -0.129 0.000 0.894 136 V CB 1.598 33.320 31.823 -0.167 0.000 1.004 136 V HN 1.035 nan 8.190 nan 0.000 0.424 137 L N 3.606 124.823 121.223 -0.009 0.000 2.341 137 L HA 0.782 5.122 4.340 0.000 0.000 0.278 137 L C -0.488 176.460 176.870 0.130 0.000 1.005 137 L CA 0.096 54.969 54.840 0.055 0.000 0.818 137 L CB 1.731 43.853 42.059 0.104 0.000 1.259 137 L HN 0.846 nan 8.230 nan 0.000 0.418 138 E N 4.768 125.018 120.200 0.084 0.000 2.234 138 E HA 0.581 4.931 4.350 0.000 0.000 0.266 138 E C -1.591 175.104 176.600 0.158 0.000 0.877 138 E CA -0.585 55.870 56.400 0.092 0.000 0.758 138 E CB 1.556 31.254 29.700 -0.002 0.000 1.170 138 E HN 0.715 nan 8.360 nan 0.000 0.415 139 I N 2.789 123.498 120.570 0.231 0.000 2.465 139 I HA 0.286 4.456 4.170 0.000 0.000 0.291 139 I C -0.521 175.679 176.117 0.138 0.000 1.014 139 I CA -0.692 60.732 61.300 0.207 0.000 1.093 139 I CB 2.128 40.305 38.000 0.295 0.000 1.267 139 I HN 0.341 nan 8.210 nan 0.000 0.431 140 S N 4.562 120.318 115.700 0.092 0.000 2.524 140 S HA 0.649 5.119 4.470 0.000 0.000 0.227 140 S C 0.191 174.818 174.600 0.045 0.000 1.304 140 S CA 0.293 58.527 58.200 0.057 0.000 1.185 140 S CB 0.331 63.550 63.200 0.032 0.000 1.104 140 S HN 1.152 nan 8.310 nan 0.000 0.475 141 G N 3.791 112.617 108.800 0.045 0.000 2.543 141 G HA2 -0.339 3.621 3.960 0.000 0.000 0.286 141 G HA3 -0.339 3.621 3.960 0.000 0.000 0.286 141 G C 1.071 175.989 174.900 0.030 0.000 1.153 141 G CA 0.755 45.872 45.100 0.028 0.000 0.968 141 G HN 1.745 nan 8.290 nan 0.000 0.544 142 S N 0.851 116.565 115.700 0.022 0.000 2.558 142 S HA 0.327 4.797 4.470 0.000 0.000 0.217 142 S C 0.598 175.218 174.600 0.032 0.000 0.975 142 S CA 1.181 59.394 58.200 0.021 0.000 0.912 142 S CB 0.148 63.357 63.200 0.014 0.000 0.776 142 S HN 0.729 nan 8.310 nan 0.000 0.526 143 E N 1.387 121.612 120.200 0.041 0.000 2.249 143 E HA 0.421 4.771 4.350 0.000 0.000 0.280 143 E C -0.687 175.960 176.600 0.078 0.000 1.016 143 E CA -0.265 56.170 56.400 0.057 0.000 0.830 143 E CB 0.780 30.509 29.700 0.050 0.000 1.081 143 E HN 0.421 nan 8.360 nan 0.000 0.395 144 Q N 0.818 120.670 119.800 0.087 0.000 2.356 144 Q HA 0.691 5.031 4.340 0.000 0.000 0.270 144 Q C -1.431 174.627 176.000 0.097 0.000 1.058 144 Q CA -0.843 55.014 55.803 0.089 0.000 0.802 144 Q CB 2.459 31.236 28.738 0.065 0.000 1.303 144 Q HN 0.596 nan 8.270 nan 0.000 0.444 145 A N 2.754 125.617 122.820 0.072 0.000 2.455 145 A HA 0.780 5.100 4.320 0.000 0.000 0.300 145 A C -1.337 176.215 177.584 -0.054 0.000 1.040 145 A CA -0.493 51.537 52.037 -0.012 0.000 0.697 145 A CB 1.082 20.022 19.000 -0.100 0.000 1.265 145 A HN 0.703 nan 8.150 nan 0.000 0.407 146 I N 2.025 122.575 120.570 -0.033 0.000 2.498 146 I HA 0.486 4.657 4.170 0.000 0.000 0.290 146 I C -0.974 175.084 176.117 -0.098 0.000 1.032 146 I CA -0.968 60.326 61.300 -0.010 0.000 1.073 146 I CB 2.204 40.297 38.000 0.156 0.000 1.251 146 I HN 0.334 nan 8.210 nan 0.000 0.426 147 V N 5.401 125.166 119.914 -0.249 0.000 2.444 147 V HA 0.691 4.812 4.120 0.000 0.000 0.294 147 V C 0.130 175.963 176.094 -0.436 0.000 1.022 147 V CA -0.417 61.629 62.300 -0.424 0.000 0.850 147 V CB 1.632 33.113 31.823 -0.570 0.000 0.992 147 V HN 0.837 nan 8.190 nan 0.000 0.426 148 A N 3.621 125.997 122.820 -0.741 0.000 2.299 148 A HA 1.042 5.362 4.320 0.000 0.000 0.332 148 A C 0.229 177.014 177.584 -1.332 0.000 1.131 148 A CA 0.047 51.617 52.037 -0.778 0.000 0.844 148 A CB 1.769 20.502 19.000 -0.444 0.000 1.251 148 A HN 1.260 nan 8.150 nan 0.000 0.486 149 G N -1.087 107.197 108.800 -0.862 0.000 2.600 149 G HA2 0.562 4.522 3.960 0.000 0.000 0.293 149 G HA3 0.562 4.522 3.960 0.000 0.000 0.293 149 G C -1.714 173.174 174.900 -0.020 0.000 1.408 149 G CA -0.255 44.449 45.100 -0.662 0.000 0.782 149 G HN 1.186 nan 8.290 nan 0.000 0.482 150 I N -0.049 120.625 120.570 0.174 0.000 2.722 150 I HA 0.689 4.859 4.170 0.000 0.000 0.295 150 I C -1.052 175.164 176.117 0.166 0.000 1.161 150 I CA -0.793 60.688 61.300 0.301 0.000 1.032 150 I CB 2.210 40.434 38.000 0.373 0.000 1.244 150 I HN 0.881 nan 8.210 nan 0.000 0.421 151 E N 4.385 124.669 120.200 0.140 0.000 2.449 151 E HA 0.566 4.917 4.350 0.000 0.000 0.278 151 E C 0.115 176.758 176.600 0.072 0.000 0.992 151 E CA -0.578 55.869 56.400 0.078 0.000 0.807 151 E CB 1.722 31.453 29.700 0.051 0.000 1.350 151 E HN 0.928 nan 8.360 nan 0.000 0.462 152 G N 0.277 109.093 108.800 0.028 0.000 2.155 152 G HA2 -0.274 3.686 3.960 0.000 0.000 0.257 152 G HA3 -0.274 3.686 3.960 0.000 0.000 0.257 152 G C -0.239 174.663 174.900 0.003 0.000 0.983 152 G CA 0.487 45.596 45.100 0.014 0.000 0.676 152 G HN 0.423 nan 8.290 nan 0.000 0.528 153 L N 2.676 123.895 121.223 -0.007 0.000 2.282 153 L HA 0.633 4.973 4.340 0.000 0.000 0.287 153 L C 0.477 177.285 176.870 -0.104 0.000 1.075 153 L CA -0.225 54.593 54.840 -0.035 0.000 0.839 153 L CB 0.536 42.580 42.059 -0.025 0.000 1.219 153 L HN 0.077 nan 8.230 nan 0.000 0.434 154 T N 5.135 119.628 114.554 -0.102 0.000 2.780 154 T HA 0.581 4.931 4.350 0.000 0.000 0.294 154 T C -0.199 174.393 174.700 -0.180 0.000 0.949 154 T CA -0.222 61.793 62.100 -0.142 0.000 1.074 154 T CB 0.940 69.749 68.868 -0.098 0.000 0.910 154 T HN 0.515 nan 8.240 nan 0.000 0.501 155 V N 2.303 122.045 119.914 -0.288 0.000 3.040 155 V HA 0.915 5.035 4.120 0.000 0.000 0.312 155 V C -1.001 174.959 176.094 -0.225 0.000 1.115 155 V CA -1.188 60.911 62.300 -0.334 0.000 0.998 155 V CB 2.061 33.450 31.823 -0.723 0.000 1.042 155 V HN 0.841 nan 8.190 nan 0.000 0.433 156 L N 1.451 122.674 121.223 -0.001 0.000 2.513 156 L HA 0.663 5.004 4.340 0.000 0.000 0.261 156 L C -1.152 175.800 176.870 0.137 0.000 0.945 156 L CA -0.529 54.344 54.840 0.056 0.000 0.848 156 L CB 2.234 44.213 42.059 -0.132 0.000 1.334 156 L HN 0.819 nan 8.230 nan 0.000 0.407 157 K N 2.278 122.715 120.400 0.062 0.000 2.358 157 K HA 0.315 4.635 4.320 0.000 0.000 0.260 157 K C 0.525 177.050 176.600 -0.125 0.000 0.956 157 K CA -0.200 56.052 56.287 -0.060 0.000 0.834 157 K CB 2.002 34.379 32.500 -0.206 0.000 1.102 157 K HN 0.760 nan 8.250 nan 0.000 0.431 158 S N 0.455 116.092 115.700 -0.105 0.000 2.522 158 S HA -0.033 4.437 4.470 0.000 0.000 0.227 158 S C 0.952 175.510 174.600 -0.070 0.000 0.986 158 S CA 0.410 58.536 58.200 -0.123 0.000 0.929 158 S CB 0.136 63.297 63.200 -0.066 0.000 0.769 158 S HN 0.669 nan 8.310 nan 0.000 0.529 159 T N -1.225 113.297 114.554 -0.053 0.000 2.661 159 T HA 0.506 4.856 4.350 0.000 0.000 0.305 159 T C -0.011 174.670 174.700 -0.032 0.000 1.441 159 T CA 0.309 62.401 62.100 -0.012 0.000 0.999 159 T CB 0.815 69.702 68.868 0.033 0.000 1.650 159 T HN 1.098 nan 8.240 nan 0.000 0.489 160 G N 0.929 109.738 108.800 0.015 0.000 2.182 160 G HA2 -0.016 3.944 3.960 0.000 0.000 0.248 160 G HA3 -0.016 3.944 3.960 0.000 0.000 0.248 160 G C -0.014 174.751 174.900 -0.225 0.000 1.042 160 G CA 0.798 45.910 45.100 0.019 0.000 0.775 160 G HN 1.249 nan 8.290 nan 0.000 0.501 161 S N -0.284 115.304 115.700 -0.187 0.000 2.614 161 S HA 0.674 5.144 4.470 0.000 0.000 0.275 161 S C -0.489 174.055 174.600 -0.093 0.000 1.161 161 S CA 0.252 58.326 58.200 -0.210 0.000 0.969 161 S CB 1.243 64.351 63.200 -0.154 0.000 1.059 161 S HN 0.808 nan 8.310 nan 0.000 0.482 162 E N 2.766 122.915 120.200 -0.085 0.000 2.416 162 E HA 0.712 5.062 4.350 0.000 0.000 0.273 162 E C -1.700 174.972 176.600 0.119 0.000 0.935 162 E CA -1.018 55.420 56.400 0.064 0.000 0.784 162 E CB 1.726 31.508 29.700 0.136 0.000 1.301 162 E HN 0.363 nan 8.360 nan 0.000 0.454 163 F N 1.757 121.693 119.950 -0.023 0.000 2.915 163 F HA 0.356 4.883 4.527 0.000 0.000 0.350 163 F C -1.777 174.133 175.800 0.183 0.000 1.248 163 F CA -0.095 57.886 58.000 -0.030 0.000 1.084 163 F CB 1.105 40.109 39.000 0.007 0.000 1.391 163 F HN 0.766 nan 8.300 nan 0.000 0.548 164 H N 1.791 120.766 119.070 -0.159 0.000 2.948 164 H HA 0.694 5.250 4.556 0.000 0.000 0.315 164 H C 0.419 175.581 175.328 -0.277 0.000 1.360 164 H CA -1.404 54.538 56.048 -0.176 0.000 1.125 164 H CB 1.358 31.067 29.762 -0.088 0.000 1.844 164 H HN 0.821 nan 8.280 nan 0.000 0.529 165 G N -0.554 108.133 108.800 -0.190 0.000 2.143 165 G HA2 -0.254 3.706 3.960 0.000 0.000 0.249 165 G HA3 -0.254 3.706 3.960 0.000 0.000 0.249 165 G C -0.055 174.717 174.900 -0.213 0.000 0.981 165 G CA 0.283 45.286 45.100 -0.161 0.000 0.665 165 G HN 0.847 nan 8.290 nan 0.000 0.528 166 F N 0.032 119.829 119.950 -0.255 0.000 2.370 166 F HA 0.767 5.294 4.527 0.000 0.000 0.324 166 F C -1.421 174.335 175.800 -0.074 0.000 1.116 166 F CA -3.340 54.547 58.000 -0.188 0.000 1.123 166 F CB -0.558 38.283 39.000 -0.265 0.000 1.238 166 F HN -0.048 nan 8.300 nan 0.000 0.536 167 P HA 0.225 nan 4.420 nan 0.000 0.267 167 P C -1.131 176.252 177.300 0.138 0.000 1.200 167 P CA -0.289 62.865 63.100 0.091 0.000 0.772 167 P CB 0.479 32.247 31.700 0.112 0.000 0.855 168 R N 2.155 122.683 120.500 0.047 0.000 2.435 168 R HA 0.311 4.651 4.340 0.000 0.000 0.308 168 R C -0.416 175.911 176.300 0.044 0.000 0.975 168 R CA -0.704 55.435 56.100 0.063 0.000 0.867 168 R CB 1.200 31.490 30.300 -0.017 0.000 1.171 168 R HN 0.546 nan 8.270 nan 0.000 0.470 169 D N 1.272 121.713 120.400 0.068 0.000 2.592 169 D HA 0.086 4.726 4.640 0.000 0.000 0.259 169 D C 0.749 177.017 176.300 -0.054 0.000 1.144 169 D CA -0.954 53.054 54.000 0.013 0.000 1.080 169 D CB 0.687 41.519 40.800 0.054 0.000 1.225 169 D HN 0.308 nan 8.370 nan 0.000 0.619 170 K N -1.045 119.233 120.400 -0.203 0.000 2.360 170 K HA -0.178 4.142 4.320 0.000 0.000 0.201 170 K C 0.557 176.938 176.600 -0.365 0.000 1.046 170 K CA 1.237 57.321 56.287 -0.338 0.000 0.940 170 K CB -0.526 31.664 32.500 -0.516 0.000 0.748 170 K HN 0.349 nan 8.250 nan 0.000 0.465 171 Y N 1.585 121.909 120.300 0.041 0.000 2.458 171 Y HA 0.195 4.745 4.550 0.000 0.000 0.256 171 Y C 0.192 176.127 175.900 0.059 0.000 1.159 171 Y CA -0.342 57.782 58.100 0.042 0.000 1.261 171 Y CB 0.438 38.919 38.460 0.036 0.000 1.119 171 Y HN -0.118 nan 8.280 nan 0.000 0.524 172 T N 0.505 115.160 114.554 0.168 0.000 2.743 172 T HA 0.248 4.598 4.350 0.000 0.000 0.293 172 T C 1.143 175.933 174.700 0.150 0.000 0.945 172 T CA 0.222 62.432 62.100 0.183 0.000 1.030 172 T CB 1.076 70.075 68.868 0.217 0.000 0.912 172 T HN 0.417 nan 8.240 nan 0.000 0.483 173 T N 0.481 115.128 114.554 0.154 0.000 2.986 173 T HA 0.219 4.569 4.350 0.000 0.000 0.264 173 T C 0.494 175.287 174.700 0.155 0.000 0.964 173 T CA -0.474 61.701 62.100 0.124 0.000 0.895 173 T CB -0.076 68.846 68.868 0.089 0.000 1.163 173 T HN 0.308 nan 8.240 nan 0.000 0.517 174 L N 3.500 124.845 121.223 0.204 0.000 2.499 174 L HA 0.328 4.668 4.340 0.000 0.000 0.273 174 L C -0.122 176.965 176.870 0.360 0.000 1.195 174 L CA 0.302 55.286 54.840 0.240 0.000 0.882 174 L CB 0.291 42.445 42.059 0.159 0.000 1.133 174 L HN 0.179 nan 8.230 nan 0.000 0.483 175 Q N 4.237 124.206 119.800 0.281 0.000 2.259 175 Q HA 0.260 4.600 4.340 0.000 0.000 0.249 175 Q C -0.435 175.764 176.000 0.331 0.000 0.914 175 Q CA -0.270 55.681 55.803 0.248 0.000 0.904 175 Q CB 1.083 29.916 28.738 0.159 0.000 1.213 175 Q HN 0.633 nan 8.270 nan 0.000 0.428 176 E N 0.689 121.036 120.200 0.245 0.000 2.404 176 E HA 0.211 4.561 4.350 0.000 0.000 0.261 176 E C -0.291 176.452 176.600 0.237 0.000 1.074 176 E CA 0.232 56.790 56.400 0.264 0.000 0.917 176 E CB 0.805 30.544 29.700 0.064 0.000 0.965 176 E HN 0.346 nan 8.360 nan 0.000 0.433 177 T N -0.346 114.384 114.554 0.292 0.000 2.900 177 T HA 0.260 4.611 4.350 0.000 0.000 0.303 177 T C 0.139 175.007 174.700 0.280 0.000 1.142 177 T CA -0.513 61.730 62.100 0.240 0.000 1.007 177 T CB 1.438 70.442 68.868 0.227 0.000 1.156 177 T HN 0.550 nan 8.240 nan 0.000 0.490 178 T N -0.398 114.281 114.554 0.209 0.000 3.040 178 T HA 0.378 4.728 4.350 0.000 0.000 0.266 178 T C -0.213 174.584 174.700 0.163 0.000 1.005 178 T CA -0.181 62.047 62.100 0.215 0.000 0.906 178 T CB 0.040 68.998 68.868 0.149 0.000 1.082 178 T HN 0.491 nan 8.240 nan 0.000 0.531 179 D N 1.231 121.718 120.400 0.145 0.000 2.354 179 D HA 0.324 4.964 4.640 0.000 0.000 0.230 179 D C -0.586 175.792 176.300 0.131 0.000 1.361 179 D CA -0.520 53.552 54.000 0.121 0.000 0.992 179 D CB 1.185 42.056 40.800 0.119 0.000 1.409 179 D HN 0.607 nan 8.370 nan 0.000 0.573 180 R N 2.258 122.814 120.500 0.094 0.000 2.781 180 R HA 0.661 5.002 4.340 0.000 0.000 0.269 180 R C -0.796 175.497 176.300 -0.012 0.000 1.025 180 R CA -0.997 55.160 56.100 0.097 0.000 0.914 180 R CB 0.911 31.270 30.300 0.098 0.000 1.236 180 R HN 0.166 nan 8.270 nan 0.000 0.465 181 I N 1.512 122.023 120.570 -0.099 0.000 2.519 181 I HA 0.195 4.365 4.170 0.000 0.000 0.287 181 I C -0.634 175.366 176.117 -0.195 0.000 1.047 181 I CA -0.897 60.246 61.300 -0.261 0.000 1.381 181 I CB 1.460 39.109 38.000 -0.585 0.000 1.417 181 I HN 0.427 nan 8.210 nan 0.000 0.540 182 L N 7.088 128.208 121.223 -0.172 0.000 2.342 182 L HA 0.717 5.057 4.340 0.000 0.000 0.276 182 L C -0.623 176.237 176.870 -0.016 0.000 0.997 182 L CA -0.069 54.719 54.840 -0.087 0.000 0.838 182 L CB 1.159 43.171 42.059 -0.078 0.000 1.224 182 L HN 0.632 nan 8.230 nan 0.000 0.416 183 A N 3.139 125.911 122.820 -0.081 0.000 2.393 183 A HA 0.894 5.214 4.320 0.000 0.000 0.306 183 A C -0.551 176.974 177.584 -0.097 0.000 1.050 183 A CA -0.274 51.702 52.037 -0.102 0.000 0.724 183 A CB 1.839 20.694 19.000 -0.241 0.000 1.248 183 A HN 0.661 nan 8.150 nan 0.000 0.424 184 T N 0.086 114.545 114.554 -0.158 0.000 2.739 184 T HA 0.517 4.867 4.350 0.000 0.000 0.303 184 T C -2.143 172.426 174.700 -0.219 0.000 1.389 184 T CA -0.557 61.437 62.100 -0.177 0.000 1.001 184 T CB 1.516 70.298 68.868 -0.144 0.000 1.436 184 T HN 0.544 nan 8.240 nan 0.000 0.500 185 D N 1.989 122.279 120.400 -0.184 0.000 2.381 185 D HA 0.402 5.042 4.640 0.000 0.000 0.235 185 D C -0.251 175.967 176.300 -0.138 0.000 1.068 185 D CA -0.155 53.749 54.000 -0.160 0.000 0.832 185 D CB 1.830 42.547 40.800 -0.138 0.000 1.101 185 D HN 0.325 nan 8.370 nan 0.000 0.515 186 V N 2.406 122.233 119.914 -0.146 0.000 2.421 186 V HA 0.085 4.205 4.120 0.000 0.000 0.271 186 V C 0.514 176.591 176.094 -0.027 0.000 1.031 186 V CA 0.314 62.554 62.300 -0.100 0.000 1.032 186 V CB 0.385 32.137 31.823 -0.119 0.000 1.009 186 V HN 0.412 nan 8.190 nan 0.000 0.477 187 S N 4.419 120.114 115.700 -0.008 0.000 2.566 187 S HA 0.800 5.270 4.470 0.000 0.000 0.324 187 S C -0.001 174.634 174.600 0.058 0.000 1.081 187 S CA -0.366 57.850 58.200 0.027 0.000 1.105 187 S CB 1.424 64.629 63.200 0.009 0.000 0.981 187 S HN 0.995 nan 8.310 nan 0.000 0.464 188 A N 3.975 126.865 122.820 0.118 0.000 2.475 188 A HA 0.883 5.203 4.320 0.000 0.000 0.301 188 A C -0.658 177.054 177.584 0.213 0.000 1.059 188 A CA -0.892 51.260 52.037 0.191 0.000 0.710 188 A CB 1.403 20.561 19.000 0.263 0.000 1.288 188 A HN 0.723 nan 8.150 nan 0.000 0.408 189 R N 0.531 121.165 120.500 0.222 0.000 2.564 189 R HA 0.510 4.850 4.340 0.000 0.000 0.284 189 R C -1.858 174.632 176.300 0.317 0.000 1.031 189 R CA -0.318 55.843 56.100 0.102 0.000 0.904 189 R CB 1.858 32.264 30.300 0.177 0.000 1.199 189 R HN 0.844 nan 8.270 nan 0.000 0.443 190 W N 1.530 122.884 121.300 0.089 0.000 2.819 190 W HA 0.599 5.259 4.660 0.000 0.000 0.337 190 W C -0.840 175.592 176.519 -0.144 0.000 1.077 190 W CA -1.289 56.064 57.345 0.013 0.000 1.226 190 W CB 0.886 30.273 29.460 -0.121 0.000 1.419 190 W HN 0.276 nan 8.180 nan 0.000 0.502 191 R N 2.827 123.393 120.500 0.110 0.000 2.294 191 R HA 0.362 4.702 4.340 0.000 0.000 0.319 191 R C -1.159 175.114 176.300 -0.045 0.000 0.984 191 R CA -0.671 55.371 56.100 -0.098 0.000 0.861 191 R CB 0.609 30.893 30.300 -0.026 0.000 1.104 191 R HN 0.652 nan 8.270 nan 0.000 0.451 192 Y N 2.366 122.737 120.300 0.118 0.000 2.304 192 Y HA 0.061 4.611 4.550 0.000 0.000 0.327 192 Y C 1.338 177.292 175.900 0.091 0.000 1.209 192 Y CA -0.299 57.893 58.100 0.154 0.000 1.299 192 Y CB 1.072 39.654 38.460 0.203 0.000 1.249 192 Y HN 0.653 nan 8.280 nan 0.000 0.519 193 N N -0.591 118.277 118.700 0.280 0.000 2.230 193 N HA 0.072 4.812 4.740 0.000 0.000 0.202 193 N C -0.177 175.420 175.510 0.144 0.000 1.119 193 N CA 0.095 53.251 53.050 0.175 0.000 0.851 193 N CB 0.794 39.370 38.487 0.149 0.000 0.990 193 N HN 0.528 nan 8.380 nan 0.000 0.497 194 T N -0.749 113.898 114.554 0.155 0.000 2.830 194 T HA 0.163 4.513 4.350 0.000 0.000 0.322 194 T C 0.524 175.265 174.700 0.068 0.000 1.501 194 T CA -0.598 61.553 62.100 0.086 0.000 1.036 194 T CB 1.606 70.498 68.868 0.040 0.000 1.379 194 T HN -0.042 nan 8.240 nan 0.000 0.493 195 V N 0.592 120.540 119.914 0.055 0.000 3.235 195 V HA 0.343 4.463 4.120 0.000 0.000 0.259 195 V C 0.924 176.990 176.094 -0.047 0.000 1.133 195 V CA 1.197 63.551 62.300 0.090 0.000 1.128 195 V CB -0.777 31.109 31.823 0.106 0.000 0.757 195 V HN 0.866 nan 8.190 nan 0.000 0.469 196 E N 1.594 121.734 120.200 -0.100 0.000 1.856 196 E HA 0.502 4.852 4.350 0.000 0.000 0.263 196 E C -0.759 175.660 176.600 -0.301 0.000 1.137 196 E CA -0.237 56.065 56.400 -0.163 0.000 1.007 196 E CB 0.713 30.363 29.700 -0.083 0.000 1.117 196 E HN 0.388 nan 8.360 nan 0.000 0.438 197 V N 1.916 121.458 119.914 -0.620 0.000 2.876 197 V HA 0.122 4.242 4.120 0.000 0.000 0.312 197 V C -0.302 175.303 176.094 -0.816 0.000 1.085 197 V CA -1.052 60.775 62.300 -0.788 0.000 0.945 197 V CB 2.096 33.158 31.823 -1.268 0.000 1.017 197 V HN 0.573 nan 8.190 nan 0.000 0.428 198 D N 2.417 122.563 120.400 -0.423 0.000 2.517 198 D HA 0.187 4.827 4.640 0.000 0.000 0.220 198 D C 0.845 177.058 176.300 -0.146 0.000 1.158 198 D CA -0.132 53.744 54.000 -0.207 0.000 0.992 198 D CB 0.240 41.001 40.800 -0.065 0.000 1.058 198 D HN 0.350 nan 8.370 nan 0.000 0.516 199 F N 1.285 121.232 119.950 -0.005 0.000 2.087 199 F HA -0.229 4.299 4.527 0.000 0.000 0.299 199 F C 2.093 177.997 175.800 0.173 0.000 1.100 199 F CA 1.160 59.191 58.000 0.052 0.000 1.226 199 F CB -0.278 38.743 39.000 0.034 0.000 0.983 199 F HN 0.291 nan 8.300 nan 0.000 0.479 200 D N -0.167 120.425 120.400 0.320 0.000 2.117 200 D HA -0.103 4.537 4.640 0.000 0.000 0.198 200 D C 2.371 178.832 176.300 0.269 0.000 0.982 200 D CA 1.457 55.626 54.000 0.281 0.000 0.828 200 D CB -0.711 40.208 40.800 0.199 0.000 0.967 200 D HN 0.239 nan 8.370 nan 0.000 0.464 201 A N 0.584 123.514 122.820 0.183 0.000 1.933 201 A HA -0.120 4.200 4.320 0.000 0.000 0.218 201 A C 2.491 180.173 177.584 0.162 0.000 1.175 201 A CA 1.154 53.279 52.037 0.146 0.000 0.628 201 A CB -0.633 18.423 19.000 0.095 0.000 0.814 201 A HN 0.150 nan 8.150 nan 0.000 0.444 202 V N -1.462 118.554 119.914 0.169 0.000 2.453 202 V HA -0.248 3.872 4.120 0.000 0.000 0.247 202 V C 2.325 178.481 176.094 0.103 0.000 1.048 202 V CA 1.883 64.233 62.300 0.083 0.000 1.049 202 V CB -1.075 30.805 31.823 0.095 0.000 0.672 202 V HN 0.724 nan 8.190 nan 0.000 0.457 203 Y N 1.716 122.160 120.300 0.240 0.000 2.128 203 Y HA -0.248 4.302 4.550 0.000 0.000 0.284 203 Y C 2.395 178.379 175.900 0.140 0.000 1.154 203 Y CA 1.769 60.061 58.100 0.321 0.000 1.149 203 Y CB -0.464 38.233 38.460 0.396 0.000 0.976 203 Y HN 0.146 nan 8.280 nan 0.000 0.505 204 A N -0.980 121.948 122.820 0.179 0.000 1.933 204 A HA -0.192 4.128 4.320 0.000 0.000 0.218 204 A C 2.476 180.019 177.584 -0.068 0.000 1.175 204 A CA 1.896 53.954 52.037 0.036 0.000 0.628 204 A CB -1.331 17.739 19.000 0.116 0.000 0.814 204 A HN 0.528 nan 8.150 nan 0.000 0.444 205 S N -0.734 114.952 115.700 -0.024 0.000 2.355 205 S HA -0.108 4.362 4.470 0.000 0.000 0.222 205 S C 1.924 176.458 174.600 -0.110 0.000 1.031 205 S CA 1.510 59.711 58.200 0.002 0.000 0.993 205 S CB -0.477 62.842 63.200 0.198 0.000 0.859 205 S HN 0.281 nan 8.310 nan 0.000 0.453 206 V N 2.666 122.390 119.914 -0.317 0.000 2.332 206 V HA -0.160 3.960 4.120 0.000 0.000 0.248 206 V C 2.698 178.545 176.094 -0.411 0.000 1.055 206 V CA 2.269 64.253 62.300 -0.526 0.000 1.038 206 V CB -0.828 30.299 31.823 -1.159 0.000 0.651 206 V HN 0.514 nan 8.190 nan 0.000 0.450 207 R N 0.322 120.572 120.500 -0.417 0.000 2.083 207 R HA -0.160 4.180 4.340 0.000 0.000 0.237 207 R C 2.322 178.512 176.300 -0.183 0.000 1.137 207 R CA 2.025 57.933 56.100 -0.319 0.000 0.951 207 R CB -0.802 29.254 30.300 -0.407 0.000 0.851 207 R HN 0.520 nan 8.270 nan 0.000 0.434 208 G N 0.874 109.586 108.800 -0.147 0.000 2.408 208 G HA2 -0.196 3.764 3.960 0.000 0.000 0.217 208 G HA3 -0.196 3.764 3.960 0.000 0.000 0.217 208 G C 1.493 176.352 174.900 -0.067 0.000 1.150 208 G CA 0.604 45.654 45.100 -0.083 0.000 0.776 208 G HN 0.250 nan 8.290 nan 0.000 0.542 209 L N -0.140 121.031 121.223 -0.086 0.000 2.056 209 L HA 0.037 4.377 4.340 0.000 0.000 0.207 209 L C 2.875 179.707 176.870 -0.062 0.000 1.078 209 L CA 0.454 55.252 54.840 -0.070 0.000 0.749 209 L CB -0.362 41.649 42.059 -0.079 0.000 0.901 209 L HN 0.181 nan 8.230 nan 0.000 0.433 210 L N -1.025 120.144 121.223 -0.091 0.000 2.017 210 L HA -0.232 4.108 4.340 0.000 0.000 0.208 210 L C 2.532 179.408 176.870 0.011 0.000 1.073 210 L CA 0.773 55.581 54.840 -0.053 0.000 0.745 210 L CB -0.454 41.555 42.059 -0.084 0.000 0.894 210 L HN 0.220 nan 8.230 nan 0.000 0.432 211 L N 0.223 121.440 121.223 -0.010 0.000 2.046 211 L HA -0.210 4.130 4.340 0.000 0.000 0.208 211 L C 2.582 179.505 176.870 0.088 0.000 1.077 211 L CA 1.709 56.571 54.840 0.037 0.000 0.747 211 L CB -0.877 41.178 42.059 -0.006 0.000 0.896 211 L HN 0.218 nan 8.230 nan 0.000 0.432 212 K N -0.737 119.684 120.400 0.034 0.000 2.057 212 K HA -0.170 4.151 4.320 0.000 0.000 0.207 212 K C 1.991 178.610 176.600 0.032 0.000 1.049 212 K CA 1.431 57.733 56.287 0.026 0.000 0.931 212 K CB -0.056 32.443 32.500 -0.001 0.000 0.714 212 K HN 0.275 nan 8.250 nan 0.000 0.440 213 A N 0.630 123.471 122.820 0.035 0.000 1.898 213 A HA -0.126 4.194 4.320 0.000 0.000 0.216 213 A C 1.975 179.587 177.584 0.046 0.000 1.181 213 A CA 1.158 53.211 52.037 0.028 0.000 0.620 213 A CB -0.756 18.253 19.000 0.015 0.000 0.819 213 A HN 0.532 nan 8.150 nan 0.000 0.442 214 F N 1.095 121.023 119.950 -0.036 0.000 2.102 214 F HA -0.070 4.457 4.527 0.000 0.000 0.298 214 F C 2.434 178.214 175.800 -0.033 0.000 1.105 214 F CA 1.383 59.361 58.000 -0.037 0.000 1.239 214 F CB -0.381 38.592 39.000 -0.045 0.000 0.991 214 F HN 0.232 nan 8.300 nan 0.000 0.474 215 A N -0.019 122.795 122.820 -0.010 0.000 1.897 215 A HA -0.117 4.203 4.320 0.000 0.000 0.215 215 A C 2.042 179.557 177.584 -0.115 0.000 1.181 215 A CA 1.628 53.611 52.037 -0.090 0.000 0.620 215 A CB -0.703 18.330 19.000 0.055 0.000 0.821 215 A HN 0.572 nan 8.150 nan 0.000 0.443 216 E N -0.406 119.756 120.200 -0.063 0.000 2.385 216 E HA 0.022 4.372 4.350 0.000 0.000 0.194 216 E C -0.225 176.353 176.600 -0.037 0.000 1.013 216 E CA 0.214 56.590 56.400 -0.040 0.000 0.866 216 E CB 0.021 29.712 29.700 -0.015 0.000 0.832 216 E HN 0.369 nan 8.360 nan 0.000 0.500 217 T N 1.195 115.707 114.554 -0.069 0.000 2.761 217 T HA 0.036 4.386 4.350 0.000 0.000 0.296 217 T C -0.379 174.295 174.700 -0.043 0.000 0.934 217 T CA -0.192 61.885 62.100 -0.039 0.000 1.091 217 T CB 0.356 69.196 68.868 -0.047 0.000 0.896 217 T HN 0.107 nan 8.240 nan 0.000 0.515 218 H N 2.928 121.960 119.070 -0.063 0.000 3.232 218 H HA 0.283 4.839 4.556 0.000 0.000 0.254 218 H C 0.498 175.799 175.328 -0.046 0.000 1.213 218 H CA -0.017 55.999 56.048 -0.054 0.000 1.503 218 H CB -0.082 29.666 29.762 -0.022 0.000 1.563 218 H HN 0.492 nan 8.280 nan 0.000 0.490 219 S N 4.806 120.312 115.700 -0.322 0.000 2.488 219 S HA 0.074 4.544 4.470 0.000 0.000 0.278 219 S C 1.139 175.594 174.600 -0.241 0.000 1.259 219 S CA -0.538 57.520 58.200 -0.235 0.000 1.061 219 S CB 0.072 63.140 63.200 -0.221 0.000 0.910 219 S HN 0.803 nan 8.310 nan 0.000 0.491 220 L N 3.825 124.985 121.223 -0.106 0.000 2.616 220 L HA 0.483 4.823 4.340 0.000 0.000 0.229 220 L C 0.605 177.489 176.870 0.024 0.000 1.110 220 L CA 0.010 54.807 54.840 -0.072 0.000 0.884 220 L CB 0.054 42.093 42.059 -0.033 0.000 1.115 220 L HN 0.759 nan 8.230 nan 0.000 0.481 221 A N -0.781 122.057 122.820 0.030 0.000 2.581 221 A HA 0.262 4.582 4.320 0.000 0.000 0.294 221 A C -0.051 177.531 177.584 -0.003 0.000 1.035 221 A CA -0.599 51.483 52.037 0.076 0.000 0.684 221 A CB 0.554 19.641 19.000 0.145 0.000 1.282 221 A HN -0.051 nan 8.150 nan 0.000 0.417 222 L N 0.229 121.422 121.223 -0.050 0.000 2.141 222 L HA -0.190 4.150 4.340 0.000 0.000 0.209 222 L C 2.387 179.267 176.870 0.016 0.000 1.094 222 L CA 1.920 56.744 54.840 -0.027 0.000 0.763 222 L CB -0.146 41.878 42.059 -0.058 0.000 0.908 222 L HN 1.037 nan 8.230 nan 0.000 0.437 223 Q N -0.666 119.146 119.800 0.020 0.000 2.124 223 Q HA -0.287 4.053 4.340 0.000 0.000 0.202 223 Q C 2.054 178.102 176.000 0.081 0.000 0.977 223 Q CA 1.767 57.598 55.803 0.047 0.000 0.850 223 Q CB -0.201 28.561 28.738 0.040 0.000 0.901 223 Q HN 0.498 nan 8.270 nan 0.000 0.429 224 Q N -0.440 119.399 119.800 0.064 0.000 2.079 224 Q HA -0.143 4.197 4.340 0.000 0.000 0.200 224 Q C 1.605 177.673 176.000 0.114 0.000 0.974 224 Q CA 1.664 57.518 55.803 0.085 0.000 0.840 224 Q CB 0.074 28.838 28.738 0.044 0.000 0.898 224 Q HN 0.383 nan 8.270 nan 0.000 0.430 225 T N 1.345 115.936 114.554 0.062 0.000 2.746 225 T HA -0.196 4.154 4.350 0.000 0.000 0.267 225 T C 1.710 176.466 174.700 0.093 0.000 1.039 225 T CA 1.585 63.717 62.100 0.052 0.000 1.142 225 T CB -0.225 68.656 68.868 0.023 0.000 0.866 225 T HN 0.364 nan 8.240 nan 0.000 0.444 226 M N -0.129 119.532 119.600 0.101 0.000 2.117 226 M HA -0.138 4.342 4.480 0.000 0.000 0.262 226 M C 2.157 178.508 176.300 0.086 0.000 1.065 226 M CA 1.649 57.001 55.300 0.087 0.000 1.114 226 M CB -0.274 32.371 32.600 0.074 0.000 1.361 226 M HN 0.310 nan 8.290 nan 0.000 0.408 227 Y N 1.385 121.693 120.300 0.013 0.000 2.128 227 Y HA -0.262 4.288 4.550 0.000 0.000 0.284 227 Y C 2.157 178.062 175.900 0.009 0.000 1.154 227 Y CA 2.034 60.139 58.100 0.009 0.000 1.149 227 Y CB -0.197 38.268 38.460 0.009 0.000 0.976 227 Y HN 0.296 nan 8.280 nan 0.000 0.505 228 E N -0.096 120.139 120.200 0.058 0.000 2.150 228 E HA -0.203 4.147 4.350 0.000 0.000 0.193 228 E C 2.221 178.774 176.600 -0.078 0.000 0.985 228 E CA 1.518 57.905 56.400 -0.022 0.000 0.814 228 E CB -0.408 29.323 29.700 0.053 0.000 0.752 228 E HN 0.623 nan 8.360 nan 0.000 0.466 229 M N -0.143 119.433 119.600 -0.039 0.000 2.099 229 M HA -0.074 4.407 4.480 0.000 0.000 0.262 229 M C 2.387 178.629 176.300 -0.097 0.000 1.067 229 M CA 1.843 57.119 55.300 -0.039 0.000 1.124 229 M CB -0.561 32.046 32.600 0.010 0.000 1.353 229 M HN 0.134 nan 8.290 nan 0.000 0.410 230 G N -0.225 108.498 108.800 -0.128 0.000 2.418 230 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 230 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 230 G C 1.593 176.371 174.900 -0.203 0.000 1.158 230 G CA 0.747 45.756 45.100 -0.151 0.000 0.771 230 G HN 0.373 nan 8.290 nan 0.000 0.545 231 R N 0.508 120.814 120.500 -0.323 0.000 2.081 231 R HA -0.015 4.325 4.340 0.000 0.000 0.235 231 R C 2.850 179.057 176.300 -0.155 0.000 1.131 231 R CA 1.477 57.399 56.100 -0.298 0.000 0.960 231 R CB -0.364 29.694 30.300 -0.404 0.000 0.856 231 R HN 0.292 nan 8.270 nan 0.000 0.436 232 A N 0.157 122.901 122.820 -0.127 0.000 1.902 232 A HA -0.109 4.211 4.320 0.000 0.000 0.217 232 A C 2.250 179.791 177.584 -0.072 0.000 1.181 232 A CA 1.613 53.599 52.037 -0.084 0.000 0.623 232 A CB -0.510 18.449 19.000 -0.069 0.000 0.818 232 A HN 0.229 nan 8.150 nan 0.000 0.443 233 V N 0.549 120.410 119.914 -0.088 0.000 2.307 233 V HA -0.225 3.895 4.120 0.000 0.000 0.245 233 V C 2.436 178.521 176.094 -0.015 0.000 1.045 233 V CA 1.731 63.987 62.300 -0.072 0.000 1.024 233 V CB -0.637 31.073 31.823 -0.189 0.000 0.651 233 V HN 0.509 nan 8.190 nan 0.000 0.449 234 I N 0.167 120.711 120.570 -0.043 0.000 2.286 234 I HA -0.199 3.971 4.170 0.000 0.000 0.248 234 I C 2.470 178.583 176.117 -0.006 0.000 1.115 234 I CA 1.592 62.886 61.300 -0.010 0.000 1.392 234 I CB -1.244 36.742 38.000 -0.024 0.000 1.065 234 I HN 0.471 nan 8.210 nan 0.000 0.418 235 E N 0.012 120.192 120.200 -0.035 0.000 2.274 235 E HA -0.124 4.226 4.350 0.000 0.000 0.194 235 E C 1.924 178.488 176.600 -0.059 0.000 0.996 235 E CA 1.328 57.706 56.400 -0.038 0.000 0.840 235 E CB 0.046 29.719 29.700 -0.045 0.000 0.772 235 E HN 0.455 nan 8.360 nan 0.000 0.491 236 T N -0.769 113.737 114.554 -0.080 0.000 3.009 236 T HA 0.003 4.353 4.350 0.000 0.000 0.258 236 T C 0.036 174.528 174.700 -0.347 0.000 1.063 236 T CA 0.610 62.587 62.100 -0.204 0.000 1.139 236 T CB 0.037 68.761 68.868 -0.239 0.000 0.890 236 T HN 0.114 nan 8.240 nan 0.000 0.471 237 H N 0.723 119.769 119.070 -0.040 0.000 2.638 237 H HA 0.304 4.860 4.556 0.000 0.000 0.303 237 H C -2.000 173.342 175.328 0.024 0.000 1.034 237 H CA -2.004 54.039 56.048 -0.008 0.000 1.225 237 H CB 1.596 31.353 29.762 -0.008 0.000 1.394 237 H HN -0.025 nan 8.280 nan 0.000 0.477 238 P HA -0.178 nan 4.420 nan 0.000 0.222 238 P C 1.162 178.538 177.300 0.126 0.000 1.147 238 P CA 0.932 64.083 63.100 0.085 0.000 0.790 238 P CB 0.446 32.173 31.700 0.046 0.000 0.780 239 E N -0.689 119.616 120.200 0.175 0.000 2.502 239 E HA -0.018 4.332 4.350 0.000 0.000 0.194 239 E C 0.118 176.913 176.600 0.325 0.000 1.062 239 E CA 0.427 56.956 56.400 0.214 0.000 0.867 239 E CB -0.346 29.459 29.700 0.175 0.000 0.888 239 E HN 0.230 nan 8.360 nan 0.000 0.510 240 I N 2.060 122.787 120.570 0.261 0.000 2.378 240 I HA 0.122 4.292 4.170 0.000 0.000 0.291 240 I C 0.494 176.705 176.117 0.157 0.000 0.992 240 I CA -0.511 60.919 61.300 0.216 0.000 1.154 240 I CB 1.895 39.976 38.000 0.134 0.000 1.315 240 I HN -0.278 nan 8.210 nan 0.000 0.448 241 D N 3.730 124.224 120.400 0.156 0.000 2.355 241 D HA 0.075 4.715 4.640 0.000 0.000 0.206 241 D C 0.076 176.458 176.300 0.136 0.000 1.010 241 D CA 0.716 54.798 54.000 0.138 0.000 0.875 241 D CB 0.557 41.445 40.800 0.146 0.000 0.966 241 D HN 0.737 nan 8.370 nan 0.000 0.512 242 E N -0.685 119.612 120.200 0.163 0.000 2.396 242 E HA 0.420 4.770 4.350 0.000 0.000 0.280 242 E C -1.346 175.370 176.600 0.195 0.000 1.065 242 E CA -0.855 55.636 56.400 0.152 0.000 0.831 242 E CB 1.594 31.394 29.700 0.167 0.000 1.272 242 E HN -0.055 nan 8.360 nan 0.000 0.443 243 I N 0.669 121.308 120.570 0.115 0.000 2.569 243 I HA 0.453 4.624 4.170 0.000 0.000 0.290 243 I C -1.666 174.457 176.117 0.010 0.000 1.088 243 I CA -0.652 60.737 61.300 0.148 0.000 1.047 243 I CB 1.587 39.661 38.000 0.123 0.000 1.237 243 I HN 0.509 nan 8.210 nan 0.000 0.421 244 K N 7.971 128.349 120.400 -0.038 0.000 2.207 244 K HA 0.716 5.036 4.320 0.000 0.000 0.255 244 K C -1.244 175.333 176.600 -0.039 0.000 0.941 244 K CA -0.773 55.415 56.287 -0.166 0.000 0.825 244 K CB 2.323 34.544 32.500 -0.464 0.000 1.119 244 K HN 0.569 nan 8.250 nan 0.000 0.430 245 M N 0.878 120.453 119.600 -0.042 0.000 2.446 245 M HA 0.221 4.701 4.480 0.000 0.000 0.294 245 M C -0.954 175.337 176.300 -0.015 0.000 1.158 245 M CA -0.687 54.611 55.300 -0.003 0.000 0.899 245 M CB 2.537 35.145 32.600 0.012 0.000 1.687 245 M HN 0.445 nan 8.290 nan 0.000 0.455 246 S N 3.863 119.560 115.700 -0.004 0.000 2.718 246 S HA 0.686 5.156 4.470 0.000 0.000 0.294 246 S C -1.453 173.143 174.600 -0.006 0.000 1.157 246 S CA -0.635 57.563 58.200 -0.003 0.000 1.121 246 S CB 0.350 63.552 63.200 0.003 0.000 1.015 246 S HN 0.658 nan 8.310 nan 0.000 0.479 247 L N 7.017 128.237 121.223 -0.006 0.000 2.319 247 L HA 0.564 4.904 4.340 0.000 0.000 0.281 247 L C -2.278 174.581 176.870 -0.018 0.000 1.005 247 L CA -2.118 52.709 54.840 -0.023 0.000 0.828 247 L CB 2.148 44.197 42.059 -0.016 0.000 1.227 247 L HN 0.441 nan 8.230 nan 0.000 0.415 248 P HA 0.086 nan 4.420 nan 0.000 0.284 248 P C -1.024 176.221 177.300 -0.090 0.000 1.253 248 P CA -0.514 62.572 63.100 -0.023 0.000 0.800 248 P CB 1.311 32.904 31.700 -0.178 0.000 0.961 249 N N 3.203 121.839 118.700 -0.106 0.000 2.558 249 N HA 0.069 4.810 4.740 0.000 0.000 0.233 249 N C -0.400 174.856 175.510 -0.424 0.000 1.038 249 N CA -0.134 52.788 53.050 -0.213 0.000 0.934 249 N CB 0.073 38.445 38.487 -0.191 0.000 1.175 249 N HN 0.199 nan 8.380 nan 0.000 0.512 250 K N 3.272 123.504 120.400 -0.281 0.000 2.220 250 K HA 0.082 4.402 4.320 0.000 0.000 0.283 250 K C -0.336 176.159 176.600 -0.175 0.000 1.098 250 K CA -0.359 55.775 56.287 -0.257 0.000 0.928 250 K CB 0.021 32.441 32.500 -0.133 0.000 1.214 250 K HN 0.526 nan 8.250 nan 0.000 0.442 251 H N 1.739 120.715 119.070 -0.156 0.000 3.070 251 H HA -0.034 4.522 4.556 0.000 0.000 0.313 251 H C -0.401 174.627 175.328 -0.501 0.000 0.997 251 H CA 0.215 56.014 56.048 -0.416 0.000 1.438 251 H CB 0.196 29.517 29.762 -0.734 0.000 1.455 251 H HN 0.387 nan 8.280 nan 0.000 0.575 252 H N 3.258 122.091 119.070 -0.394 0.000 2.718 252 H HA 0.179 4.736 4.556 0.000 0.000 0.295 252 H C -0.853 174.453 175.328 -0.036 0.000 1.051 252 H CA -0.644 55.282 56.048 -0.205 0.000 1.260 252 H CB -0.068 29.543 29.762 -0.251 0.000 1.403 252 H HN 0.452 nan 8.280 nan 0.000 0.488 253 F N 2.591 122.712 119.950 0.284 0.000 2.438 253 F HA 0.106 4.633 4.527 0.000 0.000 0.356 253 F C 0.449 176.439 175.800 0.317 0.000 1.099 253 F CA -0.830 57.348 58.000 0.296 0.000 1.185 253 F CB 0.512 39.654 39.000 0.237 0.000 1.115 253 F HN 0.350 nan 8.300 nan 0.000 0.526 254 L N 5.342 126.780 121.223 0.358 0.000 2.433 254 L HA 0.225 4.565 4.340 0.000 0.000 0.275 254 L C -0.341 176.547 176.870 0.029 0.000 1.128 254 L CA 0.107 54.907 54.840 -0.068 0.000 0.875 254 L CB 0.067 42.083 42.059 -0.072 0.000 1.171 254 L HN 0.348 nan 8.230 nan 0.000 0.463 255 V N 4.566 124.465 119.914 -0.025 0.000 2.585 255 V HA 0.034 4.154 4.120 0.000 0.000 0.296 255 V C 0.231 176.309 176.094 -0.026 0.000 1.035 255 V CA -0.389 61.928 62.300 0.027 0.000 1.084 255 V CB 0.945 32.797 31.823 0.049 0.000 0.953 255 V HN 0.756 nan 8.190 nan 0.000 0.483 256 D N 4.397 124.775 120.400 -0.036 0.000 2.352 256 D HA 0.239 4.879 4.640 0.000 0.000 0.245 256 D C 0.503 176.706 176.300 -0.162 0.000 1.224 256 D CA 0.069 54.016 54.000 -0.087 0.000 0.879 256 D CB 0.733 41.476 40.800 -0.095 0.000 1.057 256 D HN 0.462 nan 8.370 nan 0.000 0.491 257 L N 3.078 124.222 121.223 -0.131 0.000 2.693 257 L HA 0.096 4.436 4.340 0.000 0.000 0.235 257 L C 1.958 178.708 176.870 -0.201 0.000 1.127 257 L CA -0.265 54.489 54.840 -0.143 0.000 0.914 257 L CB 0.135 42.226 42.059 0.053 0.000 1.193 257 L HN 0.353 nan 8.230 nan 0.000 0.502 258 Q N 0.665 120.355 119.800 -0.184 0.000 2.135 258 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 258 Q C -0.366 175.522 176.000 -0.187 0.000 0.981 258 Q CA 1.592 57.315 55.803 -0.134 0.000 0.856 258 Q CB -1.277 27.403 28.738 -0.097 0.000 0.902 258 Q HN 0.393 nan 8.270 nan 0.000 0.425 259 P HA -0.128 nan 4.420 nan 0.000 0.221 259 P C 0.463 177.648 177.300 -0.193 0.000 1.145 259 P CA 1.117 64.003 63.100 -0.357 0.000 0.795 259 P CB -0.224 31.130 31.700 -0.577 0.000 0.775 260 F N -2.696 117.250 119.950 -0.006 0.000 2.664 260 F HA 0.369 4.896 4.527 0.000 0.000 0.303 260 F C 1.589 177.387 175.800 -0.003 0.000 1.092 260 F CA -0.116 57.882 58.000 -0.005 0.000 1.305 260 F CB -0.104 38.893 39.000 -0.006 0.000 1.054 260 F HN -0.074 nan 8.300 nan 0.000 0.565 261 G N 1.184 110.045 108.800 0.100 0.000 2.143 261 G HA2 -0.265 3.695 3.960 0.000 0.000 0.248 261 G HA3 -0.265 3.695 3.960 0.000 0.000 0.248 261 G C -0.156 174.780 174.900 0.060 0.000 0.991 261 G CA -0.231 44.907 45.100 0.064 0.000 0.689 261 G HN 0.436 nan 8.290 nan 0.000 0.522 262 Q N 0.493 120.335 119.800 0.069 0.000 2.306 262 Q HA 0.541 4.881 4.340 0.000 0.000 0.265 262 Q C -0.453 175.561 176.000 0.023 0.000 1.022 262 Q CA -0.715 55.123 55.803 0.058 0.000 0.853 262 Q CB 1.761 30.556 28.738 0.095 0.000 1.327 262 Q HN 0.474 nan 8.270 nan 0.000 0.449 263 D N 0.410 120.820 120.400 0.017 0.000 2.437 263 D HA 0.220 4.860 4.640 0.000 0.000 0.259 263 D C -0.574 175.725 176.300 -0.002 0.000 1.118 263 D CA -0.691 53.311 54.000 0.002 0.000 1.017 263 D CB 0.752 41.555 40.800 0.006 0.000 1.120 263 D HN 0.358 nan 8.370 nan 0.000 0.541 264 N N 0.015 118.704 118.700 -0.019 0.000 2.675 264 N HA 0.231 4.971 4.740 0.000 0.000 0.254 264 N C -2.709 172.775 175.510 -0.045 0.000 1.224 264 N CA -1.541 51.483 53.050 -0.044 0.000 0.777 264 N CB 1.341 39.778 38.487 -0.083 0.000 1.256 264 N HN 0.155 nan 8.380 nan 0.000 0.531 265 P HA 0.191 nan 4.420 nan 0.000 0.231 265 P C -0.824 176.495 177.300 0.032 0.000 1.756 265 P CA -0.008 63.100 63.100 0.014 0.000 0.990 265 P CB -0.529 31.188 31.700 0.027 0.000 1.973 266 N N 1.058 119.755 118.700 -0.004 0.000 2.740 266 N HA -0.158 4.582 4.740 0.000 0.000 0.248 266 N C 0.449 176.054 175.510 0.159 0.000 1.062 266 N CA 0.929 54.027 53.050 0.079 0.000 0.704 266 N CB -1.307 37.315 38.487 0.224 0.000 0.968 266 N HN 0.545 nan 8.380 nan 0.000 0.547 267 E N -0.832 119.340 120.200 -0.047 0.000 2.354 267 E HA 0.140 4.490 4.350 0.000 0.000 0.203 267 E C 0.102 176.745 176.600 0.071 0.000 0.841 267 E CA 0.274 56.738 56.400 0.106 0.000 1.046 267 E CB 0.705 30.444 29.700 0.065 0.000 1.040 267 E HN 0.067 nan 8.360 nan 0.000 0.504 268 V N 2.551 122.342 119.914 -0.204 0.000 2.350 268 V HA 0.325 4.445 4.120 0.000 0.000 0.276 268 V C -0.901 175.016 176.094 -0.296 0.000 1.028 268 V CA -0.274 61.971 62.300 -0.091 0.000 0.860 268 V CB 0.293 32.100 31.823 -0.027 0.000 0.990 268 V HN 0.048 nan 8.190 nan 0.000 0.453 269 F N 3.362 123.410 119.950 0.164 0.000 2.563 269 F HA 0.486 5.013 4.527 0.000 0.000 0.316 269 F C -0.406 175.536 175.800 0.237 0.000 1.076 269 F CA -1.044 57.081 58.000 0.207 0.000 0.921 269 F CB 1.754 40.884 39.000 0.217 0.000 1.209 269 F HN 0.506 nan 8.300 nan 0.000 0.462 270 Y N 1.880 122.374 120.300 0.324 0.000 2.353 270 Y HA 0.709 5.259 4.550 0.000 0.000 0.340 270 Y C -0.589 175.392 175.900 0.135 0.000 0.972 270 Y CA -1.089 57.140 58.100 0.214 0.000 1.157 270 Y CB 0.921 39.517 38.460 0.226 0.000 1.157 270 Y HN 0.724 nan 8.280 nan 0.000 0.495 271 A N 6.198 128.869 122.820 -0.249 0.000 2.506 271 A HA 0.646 4.966 4.320 0.000 0.000 0.320 271 A C 0.124 177.326 177.584 -0.637 0.000 1.424 271 A CA -0.164 51.475 52.037 -0.663 0.000 1.044 271 A CB -0.829 17.814 19.000 -0.594 0.000 1.140 271 A HN 0.974 nan 8.150 nan 0.000 0.538 272 A N 2.300 124.639 122.820 -0.802 0.000 2.425 272 A HA 0.410 4.731 4.320 0.000 0.000 0.249 272 A C 0.621 178.124 177.584 -0.135 0.000 1.084 272 A CA -0.227 51.530 52.037 -0.465 0.000 0.781 272 A CB 0.204 19.136 19.000 -0.112 0.000 1.019 272 A HN 0.746 nan 8.150 nan 0.000 0.490 273 D N 0.729 121.132 120.400 0.006 0.000 2.154 273 D HA 0.060 4.700 4.640 0.000 0.000 0.211 273 D C 0.538 176.910 176.300 0.120 0.000 0.977 273 D CA 1.300 55.319 54.000 0.032 0.000 0.869 273 D CB 0.093 40.930 40.800 0.061 0.000 1.022 273 D HN 0.623 nan 8.370 nan 0.000 0.461 274 R N 0.355 120.959 120.500 0.173 0.000 2.771 274 R HA 0.467 4.807 4.340 0.000 0.000 0.274 274 R C -2.179 174.232 176.300 0.184 0.000 0.987 274 R CA -1.299 54.938 56.100 0.230 0.000 0.908 274 R CB 2.099 32.514 30.300 0.191 0.000 1.213 274 R HN 0.071 nan 8.270 nan 0.000 0.468 275 P HA 0.253 nan 4.420 nan 0.000 0.279 275 P C -1.470 175.948 177.300 0.198 0.000 1.282 275 P CA -0.269 62.882 63.100 0.084 0.000 0.788 275 P CB 0.516 32.221 31.700 0.009 0.000 1.139 276 Y N -3.890 116.429 120.300 0.032 0.000 2.562 276 Y HA 0.653 5.203 4.550 0.000 0.000 0.345 276 Y C 0.011 175.864 175.900 -0.078 0.000 1.045 276 Y CA -1.505 56.518 58.100 -0.129 0.000 1.028 276 Y CB 0.507 38.844 38.460 -0.205 0.000 1.297 276 Y HN 0.540 nan 8.280 nan 0.000 0.463 277 G N 1.486 110.266 108.800 -0.033 0.000 2.527 277 G HA2 0.443 4.403 3.960 0.000 0.000 0.248 277 G HA3 0.443 4.403 3.960 0.000 0.000 0.248 277 G C -1.730 173.197 174.900 0.045 0.000 1.231 277 G CA -0.484 44.615 45.100 -0.002 0.000 0.838 277 G HN 0.745 nan 8.290 nan 0.000 0.570 278 L N 2.187 123.415 121.223 0.008 0.000 2.415 278 L HA 0.583 4.923 4.340 0.000 0.000 0.268 278 L C -1.219 175.656 176.870 0.008 0.000 0.984 278 L CA -0.764 54.107 54.840 0.052 0.000 0.853 278 L CB 1.521 43.613 42.059 0.054 0.000 1.215 278 L HN 0.311 nan 8.230 nan 0.000 0.419 279 I N 4.317 124.890 120.570 0.005 0.000 2.354 279 I HA 0.494 4.664 4.170 0.000 0.000 0.292 279 I C -0.220 175.898 176.117 0.002 0.000 0.989 279 I CA -0.101 61.197 61.300 -0.004 0.000 1.188 279 I CB 1.672 39.666 38.000 -0.011 0.000 1.342 279 I HN 0.565 nan 8.210 nan 0.000 0.457 280 E N 5.069 125.268 120.200 -0.002 0.000 2.317 280 E HA 0.917 5.267 4.350 0.000 0.000 0.270 280 E C -1.230 175.361 176.600 -0.015 0.000 0.885 280 E CA -1.221 55.172 56.400 -0.012 0.000 0.760 280 E CB 2.732 32.420 29.700 -0.020 0.000 1.227 280 E HN 0.609 nan 8.360 nan 0.000 0.434 281 A N 1.272 124.077 122.820 -0.025 0.000 2.608 281 A HA 0.637 4.957 4.320 0.000 0.000 0.292 281 A C -1.181 176.369 177.584 -0.056 0.000 1.066 281 A CA -0.735 51.289 52.037 -0.022 0.000 0.676 281 A CB 2.002 21.019 19.000 0.028 0.000 1.277 281 A HN 0.395 nan 8.150 nan 0.000 0.413 282 T N 1.309 115.826 114.554 -0.062 0.000 2.792 282 T HA 0.593 4.943 4.350 0.000 0.000 0.280 282 T C -0.818 173.866 174.700 -0.027 0.000 0.990 282 T CA 0.010 62.052 62.100 -0.098 0.000 0.960 282 T CB 0.499 69.273 68.868 -0.157 0.000 0.939 282 T HN 0.395 nan 8.240 nan 0.000 0.439 283 I N 4.195 124.749 120.570 -0.027 0.000 2.362 283 I HA 0.349 4.520 4.170 0.000 0.000 0.289 283 I C 0.157 176.272 176.117 -0.003 0.000 0.994 283 I CA -0.362 60.929 61.300 -0.016 0.000 1.158 283 I CB 1.493 39.439 38.000 -0.091 0.000 1.315 283 I HN 0.593 nan 8.210 nan 0.000 0.451 284 Q N 4.793 124.606 119.800 0.022 0.000 2.458 284 Q HA 0.627 4.967 4.340 0.000 0.000 0.282 284 Q C -0.507 175.521 176.000 0.046 0.000 1.106 284 Q CA -1.220 54.609 55.803 0.043 0.000 0.814 284 Q CB 1.983 30.757 28.738 0.060 0.000 1.425 284 Q HN 0.441 nan 8.270 nan 0.000 0.437 285 R N 1.338 121.873 120.500 0.058 0.000 2.449 285 R HA 0.009 4.349 4.340 0.000 0.000 0.296 285 R C -0.278 176.057 176.300 0.057 0.000 1.047 285 R CA -0.000 56.133 56.100 0.054 0.000 1.018 285 R CB 0.598 30.937 30.300 0.065 0.000 0.962 285 R HN 0.738 nan 8.270 nan 0.000 0.428 286 E N 2.849 123.080 120.200 0.051 0.000 2.529 286 E HA -0.061 4.289 4.350 0.000 0.000 0.259 286 E C 0.593 177.224 176.600 0.052 0.000 0.966 286 E CA 1.301 57.731 56.400 0.051 0.000 0.937 286 E CB 0.228 29.956 29.700 0.046 0.000 0.923 286 E HN 0.882 nan 8.360 nan 0.000 0.468 287 G N 3.130 111.962 108.800 0.053 0.000 2.205 287 G HA2 -0.341 3.619 3.960 0.000 0.000 0.261 287 G HA3 -0.341 3.619 3.960 0.000 0.000 0.261 287 G C 0.263 175.201 174.900 0.063 0.000 0.980 287 G CA 0.444 45.576 45.100 0.053 0.000 0.632 287 G HN 0.875 nan 8.290 nan 0.000 0.533 288 S N -0.381 115.364 115.700 0.074 0.000 2.608 288 S HA 0.565 5.035 4.470 0.000 0.000 0.261 288 S C 0.556 175.218 174.600 0.104 0.000 1.314 288 S CA 0.133 58.389 58.200 0.094 0.000 0.992 288 S CB 1.289 64.553 63.200 0.106 0.000 0.935 288 S HN 0.747 nan 8.310 nan 0.000 0.564 289 R N 0.119 120.697 120.500 0.130 0.000 2.537 289 R HA 0.175 4.516 4.340 0.000 0.000 0.281 289 R C 1.282 177.669 176.300 0.146 0.000 0.988 289 R CA 0.589 56.773 56.100 0.140 0.000 1.077 289 R CB -0.095 30.320 30.300 0.190 0.000 0.932 289 R HN 0.842 nan 8.270 nan 0.000 0.409 290 A N 3.408 126.295 122.820 0.113 0.000 1.874 290 A HA -0.006 4.314 4.320 0.000 0.000 0.214 290 A C 1.045 178.701 177.584 0.120 0.000 1.189 290 A CA 1.854 53.949 52.037 0.096 0.000 0.615 290 A CB -0.270 18.769 19.000 0.066 0.000 0.830 290 A HN 0.883 nan 8.150 nan 0.000 0.443 291 D N -1.340 119.146 120.400 0.145 0.000 2.656 291 D HA 0.445 5.086 4.640 0.000 0.000 0.303 291 D C -0.332 176.116 176.300 0.247 0.000 1.199 291 D CA -0.431 53.682 54.000 0.188 0.000 0.797 291 D CB -0.659 40.209 40.800 0.114 0.000 1.170 291 D HN 0.584 nan 8.370 nan 0.000 0.509 292 H N 0.789 120.022 119.070 0.273 0.000 3.001 292 H HA 0.190 4.746 4.556 0.000 0.000 0.334 292 H C -1.452 173.957 175.328 0.136 0.000 1.034 292 H CA -0.354 55.799 56.048 0.175 0.000 1.420 292 H CB 1.558 31.395 29.762 0.125 0.000 1.405 292 H HN 0.146 nan 8.280 nan 0.000 0.593 293 P HA -0.192 nan 4.420 nan 0.000 0.218 293 P C 1.588 178.959 177.300 0.117 0.000 1.146 293 P CA 1.134 64.263 63.100 0.049 0.000 0.813 293 P CB 0.076 31.735 31.700 -0.069 0.000 0.778 294 I N -2.012 118.684 120.570 0.210 0.000 2.423 294 I HA -0.214 3.956 4.170 0.000 0.000 0.254 294 I C 1.420 177.426 176.117 -0.185 0.000 1.151 294 I CA 1.405 62.645 61.300 -0.100 0.000 1.421 294 I CB -0.192 37.577 38.000 -0.384 0.000 1.079 294 I HN 0.001 nan 8.210 nan 0.000 0.431 295 W N -0.051 121.297 121.300 0.081 0.000 2.519 295 W HA -0.080 4.580 4.660 0.000 0.000 0.266 295 W C 2.665 179.196 176.519 0.020 0.000 1.253 295 W CA 0.451 57.815 57.345 0.032 0.000 1.274 295 W CB -0.304 29.180 29.460 0.040 0.000 1.114 295 W HN 0.006 nan 8.180 nan 0.000 0.596 296 S N -0.040 115.785 115.700 0.208 0.000 2.357 296 S HA -0.056 4.414 4.470 0.000 0.000 0.221 296 S C 1.149 175.791 174.600 0.070 0.000 1.031 296 S CA 1.289 59.563 58.200 0.122 0.000 0.982 296 S CB -1.220 62.030 63.200 0.084 0.000 0.853 296 S HN 0.544 nan 8.310 nan 0.000 0.458 297 N N 0.000 118.720 118.700 0.033 0.000 1.763 297 N HA 0.000 4.740 4.740 0.000 0.000 0.220 297 N CA 0.000 53.045 53.050 -0.009 0.000 0.885 297 N CB 0.000 38.487 38.487 0.001 0.000 1.341 297 N HN 0.000 nan 8.380 nan 0.000 0.667