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_E 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 DHPIWS 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 0.000 174.699 174.700 -0.002 0.000 1.109 11 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 11 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 12 K N 1.961 122.359 120.400 -0.002 0.000 2.292 12 K HA 0.795 5.116 4.320 0.000 0.000 0.270 12 K C -0.303 176.295 176.600 -0.004 0.000 1.062 12 K CA -0.473 55.813 56.287 -0.003 0.000 0.916 12 K CB 0.754 33.253 32.500 -0.003 0.000 1.166 12 K HN 0.560 nan 8.250 nan 0.000 0.458 13 V N 2.483 122.395 119.914 -0.003 0.000 2.481 13 V HA 0.653 4.773 4.120 0.000 0.000 0.286 13 V C 0.410 176.500 176.094 -0.006 0.000 1.042 13 V CA -0.601 61.696 62.300 -0.004 0.000 0.928 13 V CB 1.252 33.074 31.823 -0.002 0.000 0.986 13 V HN 0.813 nan 8.190 nan 0.000 0.462 14 V N 3.406 123.313 119.914 -0.011 0.000 2.914 14 V HA 0.643 4.763 4.120 0.000 0.000 0.314 14 V C -0.703 175.375 176.094 -0.028 0.000 1.084 14 V CA -0.963 61.327 62.300 -0.016 0.000 0.963 14 V CB 2.088 33.902 31.823 -0.016 0.000 1.025 14 V HN 0.748 nan 8.190 nan 0.000 0.432 15 L N 3.474 124.672 121.223 -0.042 0.000 2.281 15 L HA 0.727 5.067 4.340 0.000 0.000 0.285 15 L C 0.778 177.603 176.870 -0.076 0.000 1.074 15 L CA 0.415 55.206 54.840 -0.083 0.000 0.817 15 L CB 0.768 42.746 42.059 -0.135 0.000 1.168 15 L HN 1.096 nan 8.230 nan 0.000 0.434 16 G N 3.775 112.533 108.800 -0.070 0.000 2.882 16 G HA2 0.219 4.179 3.960 0.000 0.000 0.164 16 G HA3 0.219 4.179 3.960 0.000 0.000 0.164 16 G C -0.604 174.264 174.900 -0.054 0.000 1.429 16 G CA -0.537 44.534 45.100 -0.049 0.000 1.059 16 G HN 0.656 nan 8.290 nan 0.000 0.581 17 Q N 0.314 120.095 119.800 -0.032 0.000 2.333 17 Q HA 0.242 4.582 4.340 0.000 0.000 0.299 17 Q C -0.484 175.500 176.000 -0.027 0.000 1.067 17 Q CA 0.867 56.658 55.803 -0.019 0.000 0.943 17 Q CB 0.325 29.057 28.738 -0.010 0.000 1.233 17 Q HN 0.657 nan 8.270 nan 0.000 0.401 18 N N 0.008 118.710 118.700 0.003 0.000 2.745 18 N HA 0.331 5.071 4.740 0.000 0.000 0.256 18 N C -1.963 173.598 175.510 0.086 0.000 1.268 18 N CA -0.938 52.125 53.050 0.022 0.000 0.887 18 N CB 1.364 39.818 38.487 -0.054 0.000 1.575 18 N HN 0.569 nan 8.380 nan 0.000 0.496 19 Q N -0.560 119.283 119.800 0.071 0.000 2.472 19 Q HA 0.583 4.923 4.340 0.000 0.000 0.281 19 Q C -1.854 174.169 176.000 0.037 0.000 0.997 19 Q CA -1.087 54.735 55.803 0.032 0.000 0.828 19 Q CB 2.106 30.796 28.738 -0.079 0.000 1.443 19 Q HN 0.812 nan 8.270 nan 0.000 0.390 20 Y N -1.206 118.937 120.300 -0.261 0.000 2.624 20 Y HA 0.886 5.437 4.550 0.000 0.000 0.334 20 Y C -0.664 175.052 175.900 -0.307 0.000 1.155 20 Y CA -0.008 57.929 58.100 -0.271 0.000 1.046 20 Y CB 1.428 39.704 38.460 -0.308 0.000 1.316 20 Y HN 1.119 nan 8.280 nan 0.000 0.457 21 G N 1.695 110.184 108.800 -0.518 0.000 2.360 21 G HA2 0.374 4.334 3.960 0.000 0.000 0.276 21 G HA3 0.374 4.334 3.960 0.000 0.000 0.276 21 G C -2.172 172.568 174.900 -0.267 0.000 1.256 21 G CA -1.104 43.654 45.100 -0.569 0.000 0.890 21 G HN 0.644 nan 8.290 nan 0.000 0.486 22 K N 0.354 120.614 120.400 -0.234 0.000 2.235 22 K HA 0.789 5.109 4.320 0.000 0.000 0.266 22 K C 0.029 176.560 176.600 -0.116 0.000 0.980 22 K CA 0.225 56.436 56.287 -0.128 0.000 0.849 22 K CB 1.257 33.707 32.500 -0.084 0.000 1.098 22 K HN 1.024 nan 8.250 nan 0.000 0.445 23 A N 3.541 126.312 122.820 -0.081 0.000 2.312 23 A HA 0.417 4.738 4.320 0.000 0.000 0.328 23 A C -0.782 176.783 177.584 -0.032 0.000 1.158 23 A CA -0.397 51.600 52.037 -0.067 0.000 0.821 23 A CB 0.145 19.108 19.000 -0.062 0.000 1.170 23 A HN 0.943 nan 8.150 nan 0.000 0.490 24 E N -0.143 120.042 120.200 -0.024 0.000 2.230 24 E HA -0.134 4.216 4.350 0.000 0.000 0.206 24 E C -0.802 175.813 176.600 0.025 0.000 1.309 24 E CA 0.416 56.821 56.400 0.008 0.000 0.697 24 E CB -1.594 28.120 29.700 0.023 0.000 1.146 24 E HN 0.381 nan 8.360 nan 0.000 0.363 25 V N 2.170 122.083 119.914 -0.001 0.000 2.372 25 V HA 0.093 4.213 4.120 0.000 0.000 0.261 25 V C 0.902 177.006 176.094 0.016 0.000 1.055 25 V CA -0.108 62.193 62.300 0.001 0.000 0.930 25 V CB 0.783 32.538 31.823 -0.112 0.000 1.031 25 V HN 0.199 nan 8.190 nan 0.000 0.479 26 R N 5.177 125.745 120.500 0.112 0.000 2.248 26 R HA 0.391 4.731 4.340 0.000 0.000 0.328 26 R C -0.646 175.768 176.300 0.191 0.000 1.067 26 R CA -0.385 55.803 56.100 0.147 0.000 0.924 26 R CB 1.136 31.533 30.300 0.161 0.000 1.013 26 R HN 0.466 nan 8.270 nan 0.000 0.454 27 L N 3.824 125.119 121.223 0.121 0.000 2.365 27 L HA 0.533 4.873 4.340 0.000 0.000 0.273 27 L C -1.181 175.757 176.870 0.112 0.000 1.000 27 L CA -0.773 54.153 54.840 0.142 0.000 0.819 27 L CB 2.275 44.312 42.059 -0.035 0.000 1.284 27 L HN 0.219 nan 8.230 nan 0.000 0.418 28 V N 4.814 124.793 119.914 0.109 0.000 2.482 28 V HA 0.410 4.531 4.120 0.000 0.000 0.295 28 V C -0.555 175.538 176.094 -0.002 0.000 1.026 28 V CA -0.739 61.576 62.300 0.025 0.000 0.856 28 V CB 1.974 33.786 31.823 -0.018 0.000 1.001 28 V HN 0.779 nan 8.190 nan 0.000 0.424 29 K N 4.652 125.023 120.400 -0.048 0.000 2.307 29 K HA 0.674 4.994 4.320 0.000 0.000 0.263 29 K C -1.255 175.242 176.600 -0.172 0.000 0.973 29 K CA -0.323 55.915 56.287 -0.082 0.000 0.846 29 K CB 1.705 34.150 32.500 -0.092 0.000 1.100 29 K HN 0.386 nan 8.250 nan 0.000 0.438 30 V N 4.115 123.935 119.914 -0.158 0.000 2.427 30 V HA 0.380 4.500 4.120 0.000 0.000 0.286 30 V C -0.334 175.637 176.094 -0.205 0.000 1.034 30 V CA -0.701 61.483 62.300 -0.192 0.000 0.893 30 V CB 1.715 33.439 31.823 -0.166 0.000 0.982 30 V HN 0.863 nan 8.190 nan 0.000 0.452 31 T N 6.035 120.464 114.554 -0.208 0.000 2.753 31 T HA 0.388 4.738 4.350 0.000 0.000 0.297 31 T C 0.481 175.041 174.700 -0.234 0.000 0.981 31 T CA -0.511 61.476 62.100 -0.188 0.000 0.956 31 T CB 0.161 68.939 68.868 -0.151 0.000 0.936 31 T HN 0.801 nan 8.240 nan 0.000 0.463 32 R N 2.374 122.701 120.500 -0.287 0.000 2.734 32 R HA 0.316 4.656 4.340 0.000 0.000 0.395 32 R C 0.213 176.420 176.300 -0.156 0.000 1.096 32 R CA -0.510 55.348 56.100 -0.404 0.000 1.071 32 R CB -0.516 29.269 30.300 -0.858 0.000 1.348 32 R HN 0.426 nan 8.270 nan 0.000 0.600 33 N N 1.019 119.670 118.700 -0.082 0.000 2.120 33 N HA -0.127 4.614 4.740 0.000 0.000 0.188 33 N C 0.572 176.084 175.510 0.003 0.000 1.024 33 N CA 1.766 54.794 53.050 -0.037 0.000 0.852 33 N CB 0.141 38.609 38.487 -0.030 0.000 1.003 33 N HN 0.472 nan 8.380 nan 0.000 0.424 34 T N -2.879 111.696 114.554 0.034 0.000 2.889 34 T HA 0.623 4.973 4.350 0.000 0.000 0.278 34 T C 1.064 175.855 174.700 0.151 0.000 0.995 34 T CA -0.597 61.545 62.100 0.069 0.000 0.966 34 T CB 1.542 70.445 68.868 0.059 0.000 1.237 34 T HN 0.008 nan 8.240 nan 0.000 0.591 35 A N -0.140 122.763 122.820 0.138 0.000 2.119 35 A HA 0.148 4.468 4.320 0.000 0.000 0.217 35 A C 1.638 179.348 177.584 0.211 0.000 1.153 35 A CA 0.628 52.767 52.037 0.169 0.000 0.692 35 A CB -0.644 18.404 19.000 0.079 0.000 0.799 35 A HN 0.631 nan 8.150 nan 0.000 0.458 36 R N 1.596 122.208 120.500 0.186 0.000 2.893 36 R HA 0.164 4.504 4.340 0.000 0.000 0.243 36 R C -0.549 175.930 176.300 0.299 0.000 1.481 36 R CA -0.118 56.089 56.100 0.179 0.000 1.250 36 R CB -1.343 29.022 30.300 0.107 0.000 1.213 36 R HN 0.640 nan 8.270 nan 0.000 0.609 37 H N 1.641 120.824 119.070 0.188 0.000 2.790 37 H HA 0.098 4.654 4.556 0.000 0.000 0.358 37 H C -0.068 175.405 175.328 0.240 0.000 1.103 37 H CA -0.133 56.038 56.048 0.205 0.000 1.426 37 H CB 0.999 30.932 29.762 0.284 0.000 1.424 37 H HN 0.412 nan 8.280 nan 0.000 0.599 38 E N 2.103 122.403 120.200 0.165 0.000 2.277 38 E HA 0.363 4.713 4.350 0.000 0.000 0.266 38 E C -0.488 175.991 176.600 -0.201 0.000 0.901 38 E CA -0.799 55.610 56.400 0.015 0.000 0.782 38 E CB 2.698 32.380 29.700 -0.030 0.000 1.228 38 E HN 0.337 nan 8.360 nan 0.000 0.424 39 I N 1.700 122.053 120.570 -0.361 0.000 2.498 39 I HA 0.292 4.462 4.170 0.000 0.000 0.290 39 I C -0.341 175.602 176.117 -0.291 0.000 1.032 39 I CA -0.535 60.474 61.300 -0.485 0.000 1.073 39 I CB 1.725 39.150 38.000 -0.959 0.000 1.251 39 I HN 0.357 nan 8.210 nan 0.000 0.426 40 Q N 3.625 123.279 119.800 -0.242 0.000 2.310 40 Q HA 0.371 4.711 4.340 0.000 0.000 0.270 40 Q C -1.386 174.587 176.000 -0.044 0.000 1.025 40 Q CA -0.613 55.113 55.803 -0.129 0.000 0.772 40 Q CB 2.689 31.291 28.738 -0.226 0.000 1.253 40 Q HN 0.393 nan 8.270 nan 0.000 0.450 41 D N 3.793 124.225 120.400 0.053 0.000 2.471 41 D HA 0.460 5.101 4.640 0.000 0.000 0.245 41 D C -1.360 174.986 176.300 0.076 0.000 1.116 41 D CA -0.196 53.906 54.000 0.169 0.000 0.853 41 D CB 0.784 41.877 40.800 0.488 0.000 1.123 41 D HN 0.447 nan 8.370 nan 0.000 0.540 42 L N 2.700 123.935 121.223 0.020 0.000 2.333 42 L HA 0.547 4.887 4.340 0.000 0.000 0.263 42 L C 0.117 176.957 176.870 -0.050 0.000 1.014 42 L CA -1.022 53.727 54.840 -0.152 0.000 0.820 42 L CB 2.333 44.273 42.059 -0.198 0.000 1.352 42 L HN 0.276 nan 8.230 nan 0.000 0.421 43 N N 0.679 119.285 118.700 -0.156 0.000 2.573 43 N HA 0.472 5.212 4.740 0.000 0.000 0.262 43 N C -1.641 173.823 175.510 -0.077 0.000 1.029 43 N CA -0.332 52.710 53.050 -0.013 0.000 0.882 43 N CB 1.606 40.138 38.487 0.076 0.000 1.204 43 N HN 0.248 nan 8.380 nan 0.000 0.519 44 V N 2.168 122.050 119.914 -0.053 0.000 2.547 44 V HA 0.501 4.621 4.120 0.000 0.000 0.299 44 V C 0.218 176.284 176.094 -0.046 0.000 1.040 44 V CA -0.315 61.957 62.300 -0.047 0.000 0.913 44 V CB 1.680 33.492 31.823 -0.017 0.000 0.992 44 V HN 0.540 nan 8.190 nan 0.000 0.449 45 T N 2.840 117.365 114.554 -0.050 0.000 2.848 45 T HA 0.508 4.858 4.350 0.000 0.000 0.285 45 T C -0.530 174.104 174.700 -0.109 0.000 0.995 45 T CA -0.444 61.604 62.100 -0.088 0.000 0.970 45 T CB 1.591 70.394 68.868 -0.108 0.000 0.976 45 T HN 0.722 nan 8.240 nan 0.000 0.441 46 S N 3.088 118.683 115.700 -0.176 0.000 2.561 46 S HA 0.576 5.046 4.470 0.000 0.000 0.303 46 S C -1.373 172.904 174.600 -0.539 0.000 1.110 46 S CA -0.633 57.389 58.200 -0.297 0.000 1.034 46 S CB 0.832 64.010 63.200 -0.038 0.000 1.010 46 S HN 0.659 nan 8.310 nan 0.000 0.482 47 Q N 3.575 122.876 119.800 -0.832 0.000 2.331 47 Q HA 0.528 4.868 4.340 0.000 0.000 0.272 47 Q C -1.262 174.242 176.000 -0.828 0.000 1.062 47 Q CA -0.718 54.641 55.803 -0.740 0.000 0.806 47 Q CB 2.300 30.724 28.738 -0.524 0.000 1.312 47 Q HN 0.629 nan 8.270 nan 0.000 0.431 48 L N 1.735 122.553 121.223 -0.675 0.000 2.334 48 L HA 0.668 5.008 4.340 0.000 0.000 0.272 48 L C -0.184 176.697 176.870 0.018 0.000 1.020 48 L CA -0.821 53.823 54.840 -0.326 0.000 0.812 48 L CB 1.379 43.300 42.059 -0.231 0.000 1.264 48 L HN 0.420 nan 8.230 nan 0.000 0.439 49 R N 0.527 121.149 120.500 0.204 0.000 2.686 49 R HA 0.829 5.169 4.340 0.000 0.000 0.286 49 R C -0.297 176.191 176.300 0.313 0.000 0.969 49 R CA -0.510 55.781 56.100 0.319 0.000 0.898 49 R CB 2.311 32.670 30.300 0.099 0.000 1.183 49 R HN 0.880 nan 8.270 nan 0.000 0.456 50 G N 0.863 109.765 108.800 0.169 0.000 2.455 50 G HA2 -0.068 3.892 3.960 0.000 0.000 0.223 50 G HA3 -0.068 3.892 3.960 0.000 0.000 0.223 50 G C -1.766 172.858 174.900 -0.459 0.000 1.226 50 G CA -0.698 44.282 45.100 -0.199 0.000 0.948 50 G HN 0.505 nan 8.290 nan 0.000 0.478 51 D N 0.401 120.427 120.400 -0.623 0.000 2.441 51 D HA 0.577 5.217 4.640 0.000 0.000 0.221 51 D C -0.288 175.603 176.300 -0.682 0.000 1.156 51 D CA -0.437 53.272 54.000 -0.485 0.000 0.896 51 D CB -0.291 40.323 40.800 -0.310 0.000 1.028 51 D HN 0.213 nan 8.370 nan 0.000 0.509 52 F N 2.071 122.072 119.950 0.085 0.000 2.850 52 F HA 0.200 4.727 4.527 0.000 0.000 0.329 52 F C 1.708 177.610 175.800 0.170 0.000 1.182 52 F CA -0.612 57.464 58.000 0.127 0.000 1.270 52 F CB 0.580 39.678 39.000 0.163 0.000 0.979 52 F HN 0.255 nan 8.300 nan 0.000 0.506 53 E N 2.015 122.311 120.200 0.160 0.000 2.023 53 E HA -0.222 4.128 4.350 0.000 0.000 0.196 53 E C 2.311 178.989 176.600 0.129 0.000 1.003 53 E CA 2.015 58.481 56.400 0.110 0.000 0.809 53 E CB -0.137 29.587 29.700 0.040 0.000 0.755 53 E HN 0.314 nan 8.360 nan 0.000 0.449 54 A N 0.613 123.487 122.820 0.090 0.000 1.972 54 A HA -0.009 4.311 4.320 0.000 0.000 0.219 54 A C 2.412 180.006 177.584 0.017 0.000 1.169 54 A CA 1.976 54.031 52.037 0.031 0.000 0.635 54 A CB -0.964 18.019 19.000 -0.028 0.000 0.810 54 A HN 0.410 nan 8.150 nan 0.000 0.446 55 A N -0.549 122.298 122.820 0.046 0.000 1.908 55 A HA -0.177 4.143 4.320 0.000 0.000 0.218 55 A C 1.977 179.484 177.584 -0.127 0.000 1.181 55 A CA 2.047 54.044 52.037 -0.067 0.000 0.627 55 A CB -0.796 18.150 19.000 -0.091 0.000 0.818 55 A HN 0.664 nan 8.150 nan 0.000 0.445 56 H N -0.566 118.485 119.070 -0.032 0.000 2.343 56 H HA -0.030 4.526 4.556 0.000 0.000 0.303 56 H C 2.638 177.947 175.328 -0.031 0.000 1.068 56 H CA 2.149 58.175 56.048 -0.036 0.000 1.359 56 H CB -0.369 29.385 29.762 -0.014 0.000 1.402 56 H HN 0.645 nan 8.280 nan 0.000 0.515 57 T N -2.554 112.066 114.554 0.109 0.000 2.942 57 T HA 0.160 4.510 4.350 0.000 0.000 0.265 57 T C 1.904 176.609 174.700 0.008 0.000 1.062 57 T CA 0.821 62.949 62.100 0.047 0.000 1.139 57 T CB -0.024 68.866 68.868 0.037 0.000 0.883 57 T HN 0.314 nan 8.240 nan 0.000 0.468 58 A N 0.049 122.865 122.820 -0.007 0.000 2.358 58 A HA 0.696 5.016 4.320 0.000 0.000 0.223 58 A C 1.827 179.381 177.584 -0.049 0.000 1.218 58 A CA 0.516 52.536 52.037 -0.028 0.000 0.942 58 A CB -0.210 18.771 19.000 -0.032 0.000 1.005 58 A HN 1.341 nan 8.150 nan 0.000 0.514 59 G N 0.311 109.071 108.800 -0.066 0.000 2.137 59 G HA2 -0.231 3.729 3.960 0.000 0.000 0.237 59 G HA3 -0.231 3.729 3.960 0.000 0.000 0.237 59 G C -0.201 174.640 174.900 -0.099 0.000 1.002 59 G CA 0.321 45.367 45.100 -0.090 0.000 0.702 59 G HN 0.593 nan 8.290 nan 0.000 0.515 60 D N 0.478 120.817 120.400 -0.102 0.000 2.339 60 D HA 0.263 4.903 4.640 0.000 0.000 0.241 60 D C 0.933 177.137 176.300 -0.160 0.000 1.183 60 D CA -0.592 53.333 54.000 -0.126 0.000 0.859 60 D CB 0.077 40.797 40.800 -0.134 0.000 1.067 60 D HN 0.141 nan 8.370 nan 0.000 0.484 61 N N 3.009 121.615 118.700 -0.156 0.000 2.322 61 N HA 0.053 4.793 4.740 0.000 0.000 0.216 61 N C 1.175 176.571 175.510 -0.189 0.000 1.144 61 N CA -0.043 52.910 53.050 -0.162 0.000 0.830 61 N CB 0.767 39.178 38.487 -0.127 0.000 1.034 61 N HN 0.469 nan 8.380 nan 0.000 0.484 62 A N 0.359 123.000 122.820 -0.297 0.000 1.978 62 A HA -0.169 4.152 4.320 0.000 0.000 0.220 62 A C 1.477 178.730 177.584 -0.552 0.000 1.170 62 A CA 1.240 53.040 52.037 -0.396 0.000 0.636 62 A CB -0.359 18.329 19.000 -0.521 0.000 0.810 62 A HN 0.306 nan 8.150 nan 0.000 0.448 63 H N -1.321 117.418 119.070 -0.552 0.000 2.553 63 H HA 0.211 4.767 4.556 0.000 0.000 0.265 63 H C 0.037 175.339 175.328 -0.044 0.000 0.964 63 H CA 0.092 55.574 56.048 -0.943 0.000 1.156 63 H CB -0.138 29.015 29.762 -1.015 0.000 1.411 63 H HN 0.181 nan 8.280 nan 0.000 0.558 64 V N 2.994 122.939 119.914 0.053 0.000 2.352 64 V HA 0.014 4.134 4.120 0.000 0.000 0.253 64 V C 0.531 176.701 176.094 0.126 0.000 1.083 64 V CA -0.312 62.005 62.300 0.027 0.000 0.993 64 V CB 0.423 32.119 31.823 -0.211 0.000 1.111 64 V HN -0.060 nan 8.190 nan 0.000 0.490 65 V N 5.600 125.662 119.914 0.247 0.000 2.421 65 V HA 0.253 4.374 4.120 0.000 0.000 0.271 65 V C 1.185 177.366 176.094 0.146 0.000 1.031 65 V CA -0.092 62.272 62.300 0.107 0.000 1.032 65 V CB 0.572 32.318 31.823 -0.129 0.000 1.009 65 V HN 0.958 nan 8.190 nan 0.000 0.477 66 A N 4.645 127.529 122.820 0.107 0.000 2.587 66 A HA 0.133 4.453 4.320 0.000 0.000 0.233 66 A C 1.745 179.366 177.584 0.063 0.000 1.049 66 A CA 0.634 52.724 52.037 0.089 0.000 0.754 66 A CB 0.024 19.061 19.000 0.063 0.000 0.977 66 A HN 1.147 nan 8.150 nan 0.000 0.509 67 T N -0.500 114.088 114.554 0.056 0.000 2.881 67 T HA -0.191 4.159 4.350 0.000 0.000 0.270 67 T C 1.228 175.923 174.700 -0.008 0.000 1.068 67 T CA 1.909 63.993 62.100 -0.027 0.000 1.131 67 T CB -0.402 68.455 68.868 -0.018 0.000 0.871 67 T HN 0.747 nan 8.240 nan 0.000 0.479 68 D N 1.063 121.478 120.400 0.026 0.000 2.144 68 D HA -0.082 4.558 4.640 0.000 0.000 0.200 68 D C 2.145 178.484 176.300 0.064 0.000 0.978 68 D CA 1.420 55.447 54.000 0.044 0.000 0.833 68 D CB -0.355 40.471 40.800 0.045 0.000 0.961 68 D HN 0.387 nan 8.370 nan 0.000 0.470 69 T N -0.252 114.346 114.554 0.074 0.000 2.777 69 T HA -0.137 4.213 4.350 0.000 0.000 0.266 69 T C 1.862 176.643 174.700 0.135 0.000 1.040 69 T CA 1.033 63.202 62.100 0.114 0.000 1.141 69 T CB -0.212 68.745 68.868 0.149 0.000 0.868 69 T HN 0.278 nan 8.240 nan 0.000 0.444 70 Q N 0.629 120.480 119.800 0.084 0.000 2.124 70 Q HA -0.088 4.252 4.340 0.000 0.000 0.202 70 Q C 2.399 178.441 176.000 0.070 0.000 0.977 70 Q CA 1.085 56.946 55.803 0.096 0.000 0.850 70 Q CB -0.149 28.462 28.738 -0.212 0.000 0.901 70 Q HN 0.438 nan 8.270 nan 0.000 0.429 71 K N 0.879 121.300 120.400 0.034 0.000 2.002 71 K HA -0.192 4.129 4.320 0.000 0.000 0.209 71 K C 1.630 178.288 176.600 0.098 0.000 1.048 71 K CA 1.482 57.797 56.287 0.046 0.000 0.930 71 K CB 0.003 32.562 32.500 0.097 0.000 0.714 71 K HN 0.135 nan 8.250 nan 0.000 0.438 72 N N 0.450 119.227 118.700 0.129 0.000 2.094 72 N HA -0.135 4.605 4.740 0.000 0.000 0.191 72 N C 1.706 177.236 175.510 0.034 0.000 1.023 72 N CA 1.917 55.053 53.050 0.143 0.000 0.857 72 N CB -0.831 37.714 38.487 0.096 0.000 1.013 72 N HN 0.295 nan 8.380 nan 0.000 0.426 73 T N 0.939 115.438 114.554 -0.091 0.000 2.788 73 T HA -0.053 4.297 4.350 0.000 0.000 0.268 73 T C 2.171 176.565 174.700 -0.510 0.000 1.044 73 T CA 0.787 62.616 62.100 -0.451 0.000 1.139 73 T CB -0.307 68.235 68.868 -0.543 0.000 0.867 73 T HN -0.001 nan 8.240 nan 0.000 0.454 74 V N 0.284 120.047 119.914 -0.252 0.000 2.295 74 V HA -0.182 3.939 4.120 0.000 0.000 0.246 74 V C 2.138 178.224 176.094 -0.013 0.000 1.049 74 V CA 1.608 63.802 62.300 -0.176 0.000 1.024 74 V CB -0.780 30.895 31.823 -0.247 0.000 0.648 74 V HN 0.461 nan 8.190 nan 0.000 0.447 75 Y N 0.571 120.919 120.300 0.080 0.000 2.242 75 Y HA -0.054 4.496 4.550 0.000 0.000 0.291 75 Y C 2.498 178.469 175.900 0.117 0.000 1.137 75 Y CA 1.019 59.178 58.100 0.099 0.000 1.181 75 Y CB -1.033 37.459 38.460 0.054 0.000 0.989 75 Y HN 0.176 nan 8.280 nan 0.000 0.527 76 A N -0.153 122.795 122.820 0.213 0.000 1.877 76 A HA -0.167 4.153 4.320 0.000 0.000 0.216 76 A C 2.170 179.959 177.584 0.342 0.000 1.186 76 A CA 1.409 53.566 52.037 0.201 0.000 0.620 76 A CB -1.352 17.712 19.000 0.106 0.000 0.822 76 A HN 0.504 nan 8.150 nan 0.000 0.443 77 F N -0.047 119.933 119.950 0.050 0.000 2.216 77 F HA -0.164 4.363 4.527 0.000 0.000 0.300 77 F C 2.807 178.795 175.800 0.314 0.000 1.085 77 F CA 0.271 58.314 58.000 0.072 0.000 1.326 77 F CB -0.057 38.862 39.000 -0.135 0.000 1.027 77 F HN 0.334 nan 8.300 nan 0.000 0.497 78 A N 0.444 123.608 122.820 0.573 0.000 2.019 78 A HA -0.246 4.074 4.320 0.000 0.000 0.219 78 A C 1.979 179.737 177.584 0.291 0.000 1.164 78 A CA 1.557 53.846 52.037 0.421 0.000 0.644 78 A CB -0.649 18.492 19.000 0.236 0.000 0.805 78 A HN 0.268 nan 8.150 nan 0.000 0.449 79 R N 0.890 121.529 120.500 0.231 0.000 2.127 79 R HA -0.142 4.199 4.340 0.000 0.000 0.238 79 R C 0.943 177.300 176.300 0.095 0.000 1.134 79 R CA 2.072 58.252 56.100 0.133 0.000 0.975 79 R CB -0.589 29.781 30.300 0.116 0.000 0.865 79 R HN 0.517 nan 8.270 nan 0.000 0.447 80 D N -0.283 120.190 120.400 0.122 0.000 2.347 80 D HA 0.110 4.750 4.640 0.000 0.000 0.215 80 D C 0.653 176.994 176.300 0.067 0.000 0.976 80 D CA 1.224 55.264 54.000 0.066 0.000 0.884 80 D CB 0.014 40.831 40.800 0.028 0.000 0.915 80 D HN 0.452 nan 8.370 nan 0.000 0.526 81 G N 1.197 110.069 108.800 0.120 0.000 2.758 81 G HA2 -0.068 3.892 3.960 0.000 0.000 0.686 81 G HA3 -0.068 3.892 3.960 0.000 0.000 0.686 81 G C -0.631 174.367 174.900 0.163 0.000 1.389 81 G CA -0.446 44.652 45.100 -0.004 0.000 0.845 81 G HN 0.222 nan 8.290 nan 0.000 0.572 82 F N -2.424 117.507 119.950 -0.031 0.000 2.641 82 F HA 0.837 5.364 4.527 0.000 0.000 0.308 82 F C 0.742 176.534 175.800 -0.013 0.000 1.105 82 F CA -0.507 57.499 58.000 0.011 0.000 0.964 82 F CB 0.917 39.958 39.000 0.068 0.000 1.294 82 F HN 1.146 nan 8.300 nan 0.000 0.442 83 A N 0.832 123.732 122.820 0.133 0.000 1.930 83 A HA 0.355 4.675 4.320 0.000 0.000 0.215 83 A C 0.911 178.567 177.584 0.120 0.000 1.176 83 A CA 1.701 53.778 52.037 0.066 0.000 0.632 83 A CB -0.661 18.390 19.000 0.084 0.000 0.819 83 A HN 1.092 nan 8.150 nan 0.000 0.445 84 T N -6.367 108.322 114.554 0.226 0.000 2.864 84 T HA 0.434 4.784 4.350 0.000 0.000 0.299 84 T C 0.605 175.426 174.700 0.202 0.000 1.166 84 T CA 0.264 62.481 62.100 0.195 0.000 1.007 84 T CB 1.117 70.091 68.868 0.177 0.000 1.219 84 T HN -0.073 nan 8.240 nan 0.000 0.506 85 T N 0.908 115.499 114.554 0.062 0.000 2.746 85 T HA -0.068 4.282 4.350 0.000 0.000 0.267 85 T C 1.607 176.226 174.700 -0.134 0.000 1.039 85 T CA 1.969 64.038 62.100 -0.052 0.000 1.142 85 T CB -0.408 68.380 68.868 -0.135 0.000 0.866 85 T HN 0.765 nan 8.240 nan 0.000 0.444 86 E N 0.994 121.004 120.200 -0.317 0.000 2.110 86 E HA -0.119 4.231 4.350 0.000 0.000 0.193 86 E C 2.160 178.560 176.600 -0.334 0.000 0.988 86 E CA 0.957 57.023 56.400 -0.556 0.000 0.804 86 E CB -0.166 28.588 29.700 -1.575 0.000 0.745 86 E HN 0.626 nan 8.360 nan 0.000 0.458 87 E N -0.244 119.864 120.200 -0.153 0.000 2.110 87 E HA -0.218 4.133 4.350 0.000 0.000 0.193 87 E C 1.760 178.361 176.600 0.001 0.000 0.988 87 E CA 0.802 57.203 56.400 0.002 0.000 0.804 87 E CB -0.159 29.616 29.700 0.126 0.000 0.745 87 E HN 0.273 nan 8.360 nan 0.000 0.458 88 F N 1.404 121.248 119.950 -0.177 0.000 2.102 88 F HA -0.115 4.413 4.527 0.000 0.000 0.298 88 F C 1.969 177.619 175.800 -0.249 0.000 1.105 88 F CA 1.323 59.144 58.000 -0.299 0.000 1.239 88 F CB -0.229 38.343 39.000 -0.713 0.000 0.991 88 F HN 0.005 nan 8.300 nan 0.000 0.474 89 L N -0.563 120.531 121.223 -0.216 0.000 2.093 89 L HA -0.230 4.110 4.340 0.000 0.000 0.208 89 L C 2.483 179.161 176.870 -0.320 0.000 1.085 89 L CA 1.011 55.696 54.840 -0.258 0.000 0.755 89 L CB -0.824 41.172 42.059 -0.106 0.000 0.904 89 L HN 0.197 nan 8.230 nan 0.000 0.435 90 L N -0.408 120.671 121.223 -0.240 0.000 2.042 90 L HA -0.235 4.105 4.340 0.000 0.000 0.210 90 L C 2.882 179.584 176.870 -0.279 0.000 1.076 90 L CA 1.318 56.028 54.840 -0.217 0.000 0.749 90 L CB -0.485 41.501 42.059 -0.121 0.000 0.893 90 L HN 0.245 nan 8.230 nan 0.000 0.432 91 R N 0.301 120.633 120.500 -0.281 0.000 2.096 91 R HA -0.159 4.181 4.340 0.000 0.000 0.235 91 R C 2.300 178.432 176.300 -0.280 0.000 1.127 91 R CA 1.275 57.201 56.100 -0.290 0.000 0.968 91 R CB -0.150 29.955 30.300 -0.324 0.000 0.861 91 R HN 0.330 nan 8.270 nan 0.000 0.440 92 L N -0.637 120.333 121.223 -0.422 0.000 2.027 92 L HA -0.058 4.282 4.340 0.000 0.000 0.206 92 L C 2.572 178.984 176.870 -0.764 0.000 1.074 92 L CA 1.401 55.943 54.840 -0.497 0.000 0.745 92 L CB -0.718 40.975 42.059 -0.610 0.000 0.898 92 L HN 0.421 nan 8.230 nan 0.000 0.433 93 G N -0.170 107.935 108.800 -1.157 0.000 2.418 93 G HA2 -0.299 3.662 3.960 0.000 0.000 0.217 93 G HA3 -0.299 3.662 3.960 0.000 0.000 0.217 93 G C 1.673 176.202 174.900 -0.619 0.000 1.158 93 G CA 0.813 44.986 45.100 -1.546 0.000 0.771 93 G HN 0.264 nan 8.290 nan 0.000 0.545 94 K N -0.122 120.051 120.400 -0.378 0.000 2.057 94 K HA -0.201 4.119 4.320 0.000 0.000 0.207 94 K C 2.203 178.695 176.600 -0.180 0.000 1.049 94 K CA 1.661 57.822 56.287 -0.211 0.000 0.931 94 K CB -0.337 32.058 32.500 -0.174 0.000 0.714 94 K HN 0.470 nan 8.250 nan 0.000 0.440 95 H N -0.290 118.617 119.070 -0.272 0.000 2.267 95 H HA -0.166 4.391 4.556 0.000 0.000 0.297 95 H C 1.683 176.864 175.328 -0.244 0.000 1.080 95 H CA 2.635 58.522 56.048 -0.269 0.000 1.278 95 H CB -0.393 29.205 29.762 -0.272 0.000 1.365 95 H HN 0.173 nan 8.280 nan 0.000 0.489 96 F N 0.496 120.367 119.950 -0.133 0.000 2.134 96 F HA -0.155 4.372 4.527 0.000 0.000 0.299 96 F C 2.984 178.816 175.800 0.053 0.000 1.097 96 F CA 1.736 59.764 58.000 0.045 0.000 1.264 96 F CB -1.146 38.019 39.000 0.276 0.000 1.001 96 F HN 0.426 nan 8.300 nan 0.000 0.479 97 T N -1.961 112.693 114.554 0.166 0.000 2.737 97 T HA -0.167 4.183 4.350 0.000 0.000 0.265 97 T C 1.631 176.303 174.700 -0.046 0.000 1.038 97 T CA 1.568 63.723 62.100 0.092 0.000 1.144 97 T CB -0.573 68.344 68.868 0.080 0.000 0.866 97 T HN 0.369 nan 8.240 nan 0.000 0.434 98 E N 1.060 121.185 120.200 -0.125 0.000 2.216 98 E HA 0.115 4.465 4.350 0.000 0.000 0.192 98 E C 2.441 178.862 176.600 -0.298 0.000 0.988 98 E CA 0.528 56.820 56.400 -0.180 0.000 0.834 98 E CB -0.325 29.276 29.700 -0.164 0.000 0.772 98 E HN 0.685 nan 8.360 nan 0.000 0.479 99 G N 0.496 109.028 108.800 -0.447 0.000 2.650 99 G HA2 -0.044 3.916 3.960 0.000 0.000 0.214 99 G HA3 -0.044 3.916 3.960 0.000 0.000 0.214 99 G C 0.126 174.339 174.900 -1.145 0.000 1.136 99 G CA 0.114 44.737 45.100 -0.794 0.000 0.789 99 G HN 0.007 nan 8.290 nan 0.000 0.536 100 F N -0.094 119.613 119.950 -0.405 0.000 2.562 100 F HA 0.284 4.811 4.527 0.000 0.000 0.319 100 F C 0.741 176.110 175.800 -0.717 0.000 1.154 100 F CA -1.638 55.914 58.000 -0.746 0.000 0.931 100 F CB 1.702 40.128 39.000 -0.956 0.000 1.198 100 F HN -0.007 nan 8.300 nan 0.000 0.444 101 D N 2.980 123.086 120.400 -0.489 0.000 2.133 101 D HA -0.226 4.414 4.640 0.000 0.000 0.195 101 D C 1.631 177.846 176.300 -0.140 0.000 0.997 101 D CA 2.190 56.071 54.000 -0.198 0.000 0.840 101 D CB 0.049 40.856 40.800 0.012 0.000 0.947 101 D HN 0.736 nan 8.370 nan 0.000 0.452 102 W N 0.934 122.204 121.300 -0.051 0.000 2.800 102 W HA 0.259 4.919 4.660 0.000 0.000 0.249 102 W C 0.381 176.765 176.519 -0.225 0.000 1.294 102 W CA -0.429 56.754 57.345 -0.270 0.000 1.402 102 W CB -0.660 28.391 29.460 -0.681 0.000 1.126 102 W HN -0.307 nan 8.180 nan 0.000 0.652 103 V N 3.560 123.282 119.914 -0.321 0.000 2.372 103 V HA 0.068 4.188 4.120 0.000 0.000 0.261 103 V C 1.385 177.482 176.094 0.006 0.000 1.055 103 V CA 0.805 63.077 62.300 -0.047 0.000 0.930 103 V CB 0.420 32.278 31.823 0.058 0.000 1.031 103 V HN 0.354 nan 8.190 nan 0.000 0.479 104 T N 1.047 115.619 114.554 0.030 0.000 3.044 104 T HA 0.463 4.813 4.350 0.000 0.000 0.250 104 T C 0.788 175.543 174.700 0.091 0.000 1.081 104 T CA 0.522 62.644 62.100 0.037 0.000 1.040 104 T CB 0.563 69.437 68.868 0.010 0.000 0.962 104 T HN 0.898 nan 8.240 nan 0.000 0.506 105 G N -1.113 107.776 108.800 0.147 0.000 2.435 105 G HA2 0.603 4.563 3.960 0.000 0.000 0.296 105 G HA3 0.603 4.563 3.960 0.000 0.000 0.296 105 G C -0.541 174.477 174.900 0.196 0.000 1.240 105 G CA -0.141 45.080 45.100 0.201 0.000 0.872 105 G HN 0.970 nan 8.290 nan 0.000 0.480 106 G N -1.316 107.490 108.800 0.010 0.000 2.327 106 G HA2 0.582 4.542 3.960 0.000 0.000 0.291 106 G HA3 0.582 4.542 3.960 0.000 0.000 0.291 106 G C -1.745 172.686 174.900 -0.781 0.000 1.290 106 G CA -0.095 44.672 45.100 -0.555 0.000 0.857 106 G HN 0.868 nan 8.290 nan 0.000 0.520 107 R N -0.237 119.542 120.500 -1.202 0.000 2.514 107 R HA 0.510 4.850 4.340 0.000 0.000 0.296 107 R C -1.631 174.109 176.300 -0.933 0.000 1.012 107 R CA -0.811 54.848 56.100 -0.735 0.000 0.897 107 R CB 1.132 31.185 30.300 -0.411 0.000 1.184 107 R HN 0.533 nan 8.270 nan 0.000 0.440 108 W N 3.825 125.062 121.300 -0.106 0.000 2.538 108 W HA 0.659 5.319 4.660 0.000 0.000 0.322 108 W C -0.644 175.798 176.519 -0.129 0.000 1.028 108 W CA -0.789 56.486 57.345 -0.117 0.000 1.228 108 W CB 2.132 31.532 29.460 -0.101 0.000 1.356 108 W HN 0.633 nan 8.180 nan 0.000 0.452 109 A N 2.189 125.010 122.820 0.001 0.000 2.479 109 A HA 1.029 5.349 4.320 0.000 0.000 0.296 109 A C -1.320 176.225 177.584 -0.065 0.000 1.121 109 A CA -0.635 51.370 52.037 -0.055 0.000 0.743 109 A CB 1.947 20.888 19.000 -0.098 0.000 1.323 109 A HN 0.785 nan 8.150 nan 0.000 0.415 110 A N 0.331 123.085 122.820 -0.110 0.000 2.594 110 A HA 0.662 4.982 4.320 0.000 0.000 0.296 110 A C -1.303 176.143 177.584 -0.230 0.000 1.061 110 A CA -0.465 51.481 52.037 -0.152 0.000 0.689 110 A CB 1.054 19.971 19.000 -0.137 0.000 1.280 110 A HN 0.784 nan 8.150 nan 0.000 0.406 111 Q N 0.783 120.385 119.800 -0.329 0.000 2.282 111 Q HA 0.515 4.856 4.340 0.000 0.000 0.260 111 Q C -0.655 174.868 176.000 -0.794 0.000 0.964 111 Q CA -0.430 55.074 55.803 -0.499 0.000 0.880 111 Q CB 2.280 30.713 28.738 -0.510 0.000 1.286 111 Q HN 0.705 nan 8.270 nan 0.000 0.445 112 Q N 2.953 122.301 119.800 -0.753 0.000 2.307 112 Q HA 0.400 4.740 4.340 0.000 0.000 0.262 112 Q C -1.516 173.908 176.000 -0.959 0.000 0.961 112 Q CA -0.426 54.905 55.803 -0.787 0.000 0.882 112 Q CB 0.845 29.213 28.738 -0.617 0.000 1.264 112 Q HN 0.521 nan 8.270 nan 0.000 0.446 113 F N 3.253 122.977 119.950 -0.378 0.000 2.421 113 F HA 0.428 4.955 4.527 0.000 0.000 0.337 113 F C -0.351 175.222 175.800 -0.378 0.000 1.105 113 F CA -0.888 56.902 58.000 -0.349 0.000 1.049 113 F CB 0.900 39.819 39.000 -0.134 0.000 1.139 113 F HN 0.454 nan 8.300 nan 0.000 0.479 114 F N 1.235 121.255 119.950 0.118 0.000 2.385 114 F HA 0.389 4.917 4.527 0.000 0.000 0.336 114 F C -0.608 175.170 175.800 -0.038 0.000 1.100 114 F CA -0.713 57.341 58.000 0.090 0.000 1.116 114 F CB 0.871 39.916 39.000 0.074 0.000 1.166 114 F HN 0.370 nan 8.300 nan 0.000 0.511 115 W N 1.742 123.197 121.300 0.259 0.000 2.844 115 W HA 0.459 5.119 4.660 0.000 0.000 0.340 115 W C -1.068 175.588 176.519 0.229 0.000 1.093 115 W CA -0.567 56.891 57.345 0.187 0.000 1.212 115 W CB 1.474 30.969 29.460 0.059 0.000 1.422 115 W HN 0.280 nan 8.180 nan 0.000 0.515 116 D N 1.308 122.005 120.400 0.496 0.000 2.457 116 D HA 0.361 5.001 4.640 0.000 0.000 0.240 116 D C -0.208 176.351 176.300 0.432 0.000 1.041 116 D CA -0.909 53.319 54.000 0.380 0.000 0.861 116 D CB 1.781 42.714 40.800 0.221 0.000 1.394 116 D HN 0.131 nan 8.370 nan 0.000 0.473 117 R N 0.741 121.433 120.500 0.321 0.000 2.694 117 R HA 0.323 4.663 4.340 0.000 0.000 0.268 117 R C 0.205 176.529 176.300 0.039 0.000 1.061 117 R CA -0.140 56.013 56.100 0.089 0.000 1.133 117 R CB 0.799 31.108 30.300 0.015 0.000 1.020 117 R HN 0.343 nan 8.270 nan 0.000 0.475 118 I N 2.855 123.388 120.570 -0.061 0.000 2.301 118 I HA 0.021 4.191 4.170 0.000 0.000 0.292 118 I C 0.107 176.217 176.117 -0.011 0.000 1.046 118 I CA 0.086 61.375 61.300 -0.019 0.000 1.282 118 I CB 0.490 38.456 38.000 -0.056 0.000 1.409 118 I HN 0.790 nan 8.210 nan 0.000 0.484 119 N N 4.372 123.075 118.700 0.005 0.000 2.708 119 N HA -0.253 4.487 4.740 0.000 0.000 0.249 119 N C 0.030 175.532 175.510 -0.014 0.000 1.097 119 N CA 0.764 53.815 53.050 0.000 0.000 0.710 119 N CB -0.799 37.688 38.487 0.001 0.000 1.032 119 N HN 0.840 nan 8.380 nan 0.000 0.551 120 D N -1.377 119.015 120.400 -0.014 0.000 2.945 120 D HA -0.247 4.393 4.640 0.000 0.000 0.225 120 D C -0.033 176.218 176.300 -0.082 0.000 1.158 120 D CA 1.060 55.041 54.000 -0.031 0.000 0.805 120 D CB -0.874 39.911 40.800 -0.026 0.000 1.098 120 D HN 0.603 nan 8.370 nan 0.000 0.426 121 H N 0.320 119.259 119.070 -0.218 0.000 2.852 121 H HA 0.043 4.599 4.556 0.000 0.000 0.362 121 H C 0.919 176.014 175.328 -0.389 0.000 1.122 121 H CA 0.953 56.810 56.048 -0.319 0.000 1.419 121 H CB 0.939 30.466 29.762 -0.392 0.000 1.401 121 H HN 0.089 nan 8.280 nan 0.000 0.609 122 D N 0.904 121.060 120.400 -0.407 0.000 2.178 122 D HA -0.120 4.520 4.640 0.000 0.000 0.202 122 D C 1.039 177.296 176.300 -0.072 0.000 0.974 122 D CA 1.403 55.288 54.000 -0.192 0.000 0.841 122 D CB 0.086 40.770 40.800 -0.193 0.000 0.953 122 D HN 0.736 nan 8.370 nan 0.000 0.478 123 H N -2.522 116.582 119.070 0.055 0.000 2.885 123 H HA 0.671 5.227 4.556 0.000 0.000 0.237 123 H C -0.794 174.305 175.328 -0.383 0.000 1.229 123 H CA -0.475 55.477 56.048 -0.159 0.000 0.947 123 H CB -0.145 29.444 29.762 -0.289 0.000 2.223 123 H HN -0.061 nan 8.280 nan 0.000 0.628 124 A N 1.305 123.574 122.820 -0.918 0.000 2.343 124 A HA 0.644 4.964 4.320 0.000 0.000 0.308 124 A C -1.624 175.477 177.584 -0.805 0.000 1.092 124 A CA -0.481 51.122 52.037 -0.724 0.000 0.751 124 A CB 1.229 19.674 19.000 -0.925 0.000 1.203 124 A HN 0.203 nan 8.150 nan 0.000 0.452 125 F N 0.647 120.612 119.950 0.024 0.000 2.629 125 F HA 0.751 5.278 4.527 0.000 0.000 0.316 125 F C 0.576 176.585 175.800 0.349 0.000 1.081 125 F CA -0.606 57.506 58.000 0.186 0.000 0.954 125 F CB 2.349 41.477 39.000 0.212 0.000 1.337 125 F HN 0.578 nan 8.300 nan 0.000 0.474 126 S N 0.571 116.621 115.700 0.583 0.000 2.526 126 S HA 0.759 5.229 4.470 0.000 0.000 0.293 126 S C -0.955 173.781 174.600 0.227 0.000 1.092 126 S CA -0.928 57.500 58.200 0.379 0.000 0.980 126 S CB 2.106 65.412 63.200 0.177 0.000 1.048 126 S HN 0.693 nan 8.310 nan 0.000 0.483 127 R N 1.858 122.208 120.500 -0.250 0.000 2.389 127 R HA 0.341 4.681 4.340 0.000 0.000 0.295 127 R C -0.498 175.626 176.300 -0.293 0.000 1.075 127 R CA 0.017 55.677 56.100 -0.732 0.000 1.005 127 R CB 0.126 29.793 30.300 -1.056 0.000 0.987 127 R HN 0.755 nan 8.270 nan 0.000 0.452 128 N N 3.334 121.913 118.700 -0.201 0.000 2.589 128 N HA 0.117 4.857 4.740 0.000 0.000 0.232 128 N C -0.791 174.707 175.510 -0.020 0.000 1.015 128 N CA -0.198 52.830 53.050 -0.036 0.000 0.931 128 N CB 0.765 39.294 38.487 0.069 0.000 1.150 128 N HN 0.612 nan 8.380 nan 0.000 0.512 129 K N 1.010 121.378 120.400 -0.054 0.000 2.417 129 K HA 0.148 4.469 4.320 0.000 0.000 0.196 129 K C 0.782 177.396 176.600 0.023 0.000 1.023 129 K CA -0.002 56.266 56.287 -0.032 0.000 1.122 129 K CB 0.388 32.837 32.500 -0.085 0.000 0.850 129 K HN 0.317 nan 8.250 nan 0.000 0.521 130 S N 1.602 117.324 115.700 0.037 0.000 2.603 130 S HA -0.087 4.384 4.470 0.000 0.000 0.229 130 S C 0.176 174.815 174.600 0.065 0.000 0.972 130 S CA 0.560 58.779 58.200 0.032 0.000 0.935 130 S CB -0.363 62.843 63.200 0.011 0.000 0.769 130 S HN 0.525 nan 8.310 nan 0.000 0.536 131 E N -1.279 119.006 120.200 0.143 0.000 2.389 131 E HA 0.469 4.819 4.350 0.000 0.000 0.281 131 E C -1.944 174.851 176.600 0.325 0.000 1.072 131 E CA -0.893 55.629 56.400 0.204 0.000 0.845 131 E CB 1.065 30.892 29.700 0.211 0.000 1.239 131 E HN -0.109 nan 8.360 nan 0.000 0.434 132 V N 1.492 121.571 119.914 0.275 0.000 2.588 132 V HA 0.520 4.640 4.120 0.000 0.000 0.304 132 V C -0.216 175.989 176.094 0.186 0.000 1.042 132 V CA -0.788 61.637 62.300 0.209 0.000 0.877 132 V CB 1.719 33.637 31.823 0.158 0.000 0.996 132 V HN 0.694 nan 8.190 nan 0.000 0.425 133 R N 2.654 123.182 120.500 0.046 0.000 2.428 133 R HA 0.722 5.062 4.340 0.000 0.000 0.294 133 R C -0.187 176.020 176.300 -0.155 0.000 1.000 133 R CA -0.091 56.016 56.100 0.012 0.000 0.960 133 R CB 1.547 31.693 30.300 -0.257 0.000 1.076 133 R HN 0.912 nan 8.270 nan 0.000 0.475 134 T N 0.023 114.514 114.554 -0.105 0.000 2.916 134 T HA 0.851 5.201 4.350 0.000 0.000 0.292 134 T C -0.950 173.632 174.700 -0.198 0.000 1.064 134 T CA -0.841 61.158 62.100 -0.168 0.000 1.011 134 T CB 2.003 70.791 68.868 -0.133 0.000 1.152 134 T HN 0.694 nan 8.240 nan 0.000 0.510 135 A N 0.827 123.529 122.820 -0.196 0.000 2.540 135 A HA 0.696 5.016 4.320 0.000 0.000 0.297 135 A C -1.413 176.072 177.584 -0.166 0.000 1.056 135 A CA -0.743 51.177 52.037 -0.196 0.000 0.700 135 A CB 1.642 20.524 19.000 -0.197 0.000 1.280 135 A HN 1.058 nan 8.150 nan 0.000 0.398 136 V N 2.409 122.220 119.914 -0.171 0.000 2.623 136 V HA 0.613 4.733 4.120 0.000 0.000 0.304 136 V C -1.056 174.975 176.094 -0.104 0.000 1.054 136 V CA -0.443 61.775 62.300 -0.136 0.000 0.882 136 V CB 1.612 33.328 31.823 -0.180 0.000 1.002 136 V HN 0.986 nan 8.190 nan 0.000 0.424 137 L N 4.192 125.412 121.223 -0.006 0.000 2.333 137 L HA 0.714 5.054 4.340 0.000 0.000 0.280 137 L C -0.390 176.566 176.870 0.144 0.000 1.004 137 L CA 0.329 55.210 54.840 0.067 0.000 0.820 137 L CB 1.660 43.790 42.059 0.119 0.000 1.247 137 L HN 0.708 nan 8.230 nan 0.000 0.416 138 E N 5.585 125.841 120.200 0.094 0.000 2.222 138 E HA 0.523 4.873 4.350 0.000 0.000 0.267 138 E C -1.296 175.405 176.600 0.169 0.000 0.884 138 E CA -0.582 55.878 56.400 0.100 0.000 0.764 138 E CB 2.540 32.243 29.700 0.006 0.000 1.169 138 E HN 0.560 nan 8.360 nan 0.000 0.413 139 I N 1.495 122.208 120.570 0.239 0.000 2.465 139 I HA 0.235 4.405 4.170 0.000 0.000 0.291 139 I C -0.351 175.853 176.117 0.145 0.000 1.014 139 I CA -0.533 60.895 61.300 0.212 0.000 1.093 139 I CB 2.083 40.260 38.000 0.295 0.000 1.267 139 I HN 0.262 nan 8.210 nan 0.000 0.431 140 S N 4.277 120.036 115.700 0.097 0.000 2.745 140 S HA 0.652 5.123 4.470 0.000 0.000 0.283 140 S C 0.298 174.928 174.600 0.049 0.000 1.170 140 S CA 0.307 58.543 58.200 0.061 0.000 1.119 140 S CB 0.613 63.833 63.200 0.032 0.000 1.035 140 S HN 1.120 nan 8.310 nan 0.000 0.483 141 G N 3.969 112.798 108.800 0.047 0.000 2.602 141 G HA2 -0.332 3.628 3.960 0.000 0.000 0.310 141 G HA3 -0.332 3.628 3.960 0.000 0.000 0.310 141 G C 1.143 176.061 174.900 0.030 0.000 1.183 141 G CA 0.712 45.830 45.100 0.030 0.000 0.979 141 G HN 1.293 nan 8.290 nan 0.000 0.545 142 S N 1.028 116.741 115.700 0.023 0.000 2.548 142 S HA 0.244 4.714 4.470 0.000 0.000 0.215 142 S C 0.532 175.150 174.600 0.030 0.000 0.976 142 S CA 1.260 59.472 58.200 0.020 0.000 0.908 142 S CB -0.258 62.949 63.200 0.012 0.000 0.781 142 S HN 0.506 nan 8.310 nan 0.000 0.519 143 E N 1.866 122.090 120.200 0.041 0.000 2.222 143 E HA 0.446 4.796 4.350 0.000 0.000 0.272 143 E C -0.413 176.234 176.600 0.078 0.000 0.982 143 E CA -0.488 55.946 56.400 0.057 0.000 0.842 143 E CB 1.411 31.143 29.700 0.054 0.000 1.144 143 E HN 0.651 nan 8.360 nan 0.000 0.397 144 Q N -0.736 119.119 119.800 0.092 0.000 2.377 144 Q HA 0.836 5.176 4.340 0.000 0.000 0.279 144 Q C -1.631 174.434 176.000 0.108 0.000 1.049 144 Q CA -1.244 54.621 55.803 0.103 0.000 0.825 144 Q CB 2.120 30.905 28.738 0.079 0.000 1.401 144 Q HN 0.438 nan 8.270 nan 0.000 0.404 145 A N 2.106 124.978 122.820 0.088 0.000 2.515 145 A HA 0.834 5.155 4.320 0.000 0.000 0.298 145 A C -1.328 176.237 177.584 -0.031 0.000 1.059 145 A CA -0.793 51.249 52.037 0.010 0.000 0.698 145 A CB 1.440 20.371 19.000 -0.115 0.000 1.289 145 A HN 0.703 nan 8.150 nan 0.000 0.404 146 I N 1.389 121.955 120.570 -0.006 0.000 2.465 146 I HA 0.498 4.668 4.170 0.000 0.000 0.291 146 I C -0.994 175.073 176.117 -0.083 0.000 1.014 146 I CA -0.974 60.334 61.300 0.013 0.000 1.093 146 I CB 2.165 40.281 38.000 0.193 0.000 1.267 146 I HN 0.318 nan 8.210 nan 0.000 0.431 147 V N 5.212 124.976 119.914 -0.249 0.000 2.487 147 V HA 0.691 4.811 4.120 0.000 0.000 0.298 147 V C 0.133 175.954 176.094 -0.455 0.000 1.028 147 V CA -0.423 61.612 62.300 -0.442 0.000 0.860 147 V CB 1.647 33.110 31.823 -0.601 0.000 0.991 147 V HN 0.846 nan 8.190 nan 0.000 0.427 148 A N 3.609 125.960 122.820 -0.782 0.000 2.311 148 A HA 1.036 5.357 4.320 0.000 0.000 0.334 148 A C 0.235 176.999 177.584 -1.367 0.000 1.139 148 A CA 0.061 51.601 52.037 -0.828 0.000 0.830 148 A CB 1.729 20.410 19.000 -0.533 0.000 1.234 148 A HN 1.253 nan 8.150 nan 0.000 0.483 149 G N -1.071 107.203 108.800 -0.877 0.000 2.600 149 G HA2 0.568 4.528 3.960 0.000 0.000 0.293 149 G HA3 0.568 4.528 3.960 0.000 0.000 0.293 149 G C -1.707 173.191 174.900 -0.004 0.000 1.408 149 G CA -0.286 44.432 45.100 -0.637 0.000 0.782 149 G HN 1.152 nan 8.290 nan 0.000 0.482 150 I N -0.011 120.667 120.570 0.181 0.000 2.722 150 I HA 0.671 4.841 4.170 0.000 0.000 0.295 150 I C -1.186 175.031 176.117 0.167 0.000 1.161 150 I CA -0.767 60.710 61.300 0.296 0.000 1.032 150 I CB 2.219 40.436 38.000 0.361 0.000 1.244 150 I HN 0.881 nan 8.210 nan 0.000 0.421 151 E N 4.511 124.796 120.200 0.142 0.000 2.430 151 E HA 0.551 4.901 4.350 0.000 0.000 0.279 151 E C 0.062 176.706 176.600 0.073 0.000 1.003 151 E CA -0.511 55.937 56.400 0.080 0.000 0.801 151 E CB 1.754 31.487 29.700 0.055 0.000 1.313 151 E HN 0.931 nan 8.360 nan 0.000 0.459 152 G N 0.426 109.243 108.800 0.028 0.000 2.162 152 G HA2 -0.270 3.690 3.960 0.000 0.000 0.260 152 G HA3 -0.270 3.690 3.960 0.000 0.000 0.260 152 G C -0.243 174.658 174.900 0.003 0.000 0.976 152 G CA 0.446 45.555 45.100 0.015 0.000 0.655 152 G HN 0.445 nan 8.290 nan 0.000 0.533 153 L N 2.799 124.017 121.223 -0.007 0.000 2.302 153 L HA 0.641 4.981 4.340 0.000 0.000 0.285 153 L C 0.505 177.313 176.870 -0.104 0.000 1.090 153 L CA -0.298 54.520 54.840 -0.037 0.000 0.866 153 L CB 0.457 42.499 42.059 -0.027 0.000 1.244 153 L HN 0.089 nan 8.230 nan 0.000 0.435 154 T N 4.898 119.389 114.554 -0.105 0.000 2.856 154 T HA 0.599 4.949 4.350 0.000 0.000 0.292 154 T C -0.170 174.419 174.700 -0.186 0.000 0.980 154 T CA -0.214 61.799 62.100 -0.146 0.000 1.091 154 T CB 1.105 69.910 68.868 -0.105 0.000 0.936 154 T HN 0.521 nan 8.240 nan 0.000 0.503 155 V N 1.887 121.626 119.914 -0.292 0.000 3.040 155 V HA 0.913 5.033 4.120 0.000 0.000 0.312 155 V C -1.027 174.922 176.094 -0.242 0.000 1.115 155 V CA -1.183 60.909 62.300 -0.346 0.000 0.998 155 V CB 2.053 33.425 31.823 -0.753 0.000 1.042 155 V HN 0.866 nan 8.190 nan 0.000 0.433 156 L N 2.178 123.389 121.223 -0.019 0.000 2.549 156 L HA 0.694 5.034 4.340 0.000 0.000 0.259 156 L C -1.275 175.667 176.870 0.121 0.000 0.934 156 L CA -0.568 54.299 54.840 0.046 0.000 0.865 156 L CB 2.149 44.123 42.059 -0.141 0.000 1.352 156 L HN 1.048 nan 8.230 nan 0.000 0.410 157 K N 1.532 121.968 120.400 0.060 0.000 2.376 157 K HA 0.412 4.733 4.320 0.000 0.000 0.257 157 K C 0.172 176.691 176.600 -0.135 0.000 0.939 157 K CA -0.294 55.961 56.287 -0.055 0.000 0.809 157 K CB 1.890 34.286 32.500 -0.172 0.000 1.121 157 K HN 0.550 nan 8.250 nan 0.000 0.425 158 S N 1.138 116.765 115.700 -0.122 0.000 2.555 158 S HA -0.055 4.416 4.470 0.000 0.000 0.230 158 S C 0.727 175.278 174.600 -0.083 0.000 0.978 158 S CA 0.648 58.762 58.200 -0.143 0.000 0.934 158 S CB -0.165 62.983 63.200 -0.086 0.000 0.766 158 S HN 0.803 nan 8.310 nan 0.000 0.533 159 T N -1.223 113.292 114.554 -0.066 0.000 2.661 159 T HA 0.511 4.861 4.350 0.000 0.000 0.305 159 T C 0.008 174.677 174.700 -0.051 0.000 1.441 159 T CA 0.291 62.376 62.100 -0.025 0.000 0.999 159 T CB 0.809 69.691 68.868 0.024 0.000 1.650 159 T HN 1.062 nan 8.240 nan 0.000 0.489 160 G N 0.945 109.742 108.800 -0.005 0.000 2.182 160 G HA2 -0.020 3.940 3.960 0.000 0.000 0.248 160 G HA3 -0.020 3.940 3.960 0.000 0.000 0.248 160 G C -0.014 174.724 174.900 -0.271 0.000 1.042 160 G CA 0.836 45.918 45.100 -0.029 0.000 0.775 160 G HN 1.240 nan 8.290 nan 0.000 0.501 161 S N -0.772 114.796 115.700 -0.220 0.000 2.614 161 S HA 0.680 5.150 4.470 0.000 0.000 0.275 161 S C -0.563 173.975 174.600 -0.104 0.000 1.161 161 S CA -0.259 57.807 58.200 -0.224 0.000 0.969 161 S CB 1.547 64.652 63.200 -0.159 0.000 1.059 161 S HN 0.434 nan 8.310 nan 0.000 0.482 162 E N 2.056 122.201 120.200 -0.092 0.000 2.392 162 E HA 0.631 4.981 4.350 0.000 0.000 0.269 162 E C -1.841 174.828 176.600 0.114 0.000 0.924 162 E CA -0.847 55.582 56.400 0.047 0.000 0.784 162 E CB 2.118 31.864 29.700 0.076 0.000 1.292 162 E HN 0.431 nan 8.360 nan 0.000 0.447 163 F N 2.307 122.233 119.950 -0.041 0.000 2.991 163 F HA 0.287 4.814 4.527 0.000 0.000 0.355 163 F C -1.622 174.300 175.800 0.203 0.000 1.262 163 F CA -0.182 57.806 58.000 -0.019 0.000 1.127 163 F CB 0.770 39.785 39.000 0.025 0.000 1.447 163 F HN 0.644 nan 8.300 nan 0.000 0.584 164 H N 1.784 120.754 119.070 -0.166 0.000 2.981 164 H HA 0.700 5.256 4.556 0.000 0.000 0.327 164 H C 0.368 175.515 175.328 -0.301 0.000 1.342 164 H CA -1.378 54.548 56.048 -0.203 0.000 1.123 164 H CB 1.385 31.081 29.762 -0.110 0.000 1.851 164 H HN 0.817 nan 8.280 nan 0.000 0.531 165 G N -0.541 108.124 108.800 -0.226 0.000 2.176 165 G HA2 -0.241 3.719 3.960 0.000 0.000 0.253 165 G HA3 -0.241 3.719 3.960 0.000 0.000 0.253 165 G C -0.031 174.742 174.900 -0.213 0.000 0.979 165 G CA 0.099 45.102 45.100 -0.162 0.000 0.641 165 G HN 0.880 nan 8.290 nan 0.000 0.530 166 F N 1.270 121.079 119.950 -0.236 0.000 2.389 166 F HA 0.720 5.247 4.527 0.000 0.000 0.337 166 F C -0.860 174.901 175.800 -0.065 0.000 1.112 166 F CA -3.069 54.829 58.000 -0.171 0.000 1.192 166 F CB -0.335 38.523 39.000 -0.236 0.000 1.185 166 F HN 0.028 nan 8.300 nan 0.000 0.552 167 P HA 0.163 nan 4.420 nan 0.000 0.269 167 P C -1.199 176.187 177.300 0.143 0.000 1.209 167 P CA -0.332 62.816 63.100 0.081 0.000 0.776 167 P CB 0.718 32.473 31.700 0.091 0.000 0.876 168 R N 1.919 122.456 120.500 0.062 0.000 2.371 168 R HA 0.284 4.624 4.340 0.000 0.000 0.312 168 R C 0.090 176.424 176.300 0.057 0.000 0.980 168 R CA -0.665 55.486 56.100 0.085 0.000 0.867 168 R CB 1.016 31.327 30.300 0.019 0.000 1.163 168 R HN 0.550 nan 8.270 nan 0.000 0.492 169 D N 1.632 122.079 120.400 0.079 0.000 2.564 169 D HA 0.045 4.685 4.640 0.000 0.000 0.273 169 D C 0.775 177.051 176.300 -0.040 0.000 1.192 169 D CA -0.861 53.157 54.000 0.029 0.000 1.080 169 D CB 0.650 41.495 40.800 0.076 0.000 1.160 169 D HN 0.331 nan 8.370 nan 0.000 0.607 170 K N -1.157 119.134 120.400 -0.181 0.000 2.442 170 K HA -0.149 4.171 4.320 0.000 0.000 0.198 170 K C 0.551 176.904 176.600 -0.413 0.000 1.044 170 K CA 1.085 57.168 56.287 -0.340 0.000 0.948 170 K CB -0.471 31.725 32.500 -0.507 0.000 0.762 170 K HN 0.344 nan 8.250 nan 0.000 0.472 171 Y N 1.556 121.880 120.300 0.040 0.000 2.485 171 Y HA 0.203 4.753 4.550 0.000 0.000 0.260 171 Y C 0.102 176.036 175.900 0.057 0.000 1.173 171 Y CA -0.357 57.767 58.100 0.040 0.000 1.252 171 Y CB 0.549 39.029 38.460 0.034 0.000 1.123 171 Y HN -0.113 nan 8.280 nan 0.000 0.524 172 T N 0.414 115.061 114.554 0.156 0.000 2.771 172 T HA 0.269 4.619 4.350 0.000 0.000 0.291 172 T C 1.107 175.892 174.700 0.143 0.000 0.954 172 T CA 0.183 62.387 62.100 0.173 0.000 1.045 172 T CB 1.107 70.099 68.868 0.207 0.000 0.917 172 T HN 0.413 nan 8.240 nan 0.000 0.484 173 T N 0.348 114.992 114.554 0.151 0.000 3.009 173 T HA 0.212 4.563 4.350 0.000 0.000 0.267 173 T C 0.465 175.258 174.700 0.156 0.000 0.942 173 T CA -0.478 61.696 62.100 0.124 0.000 0.883 173 T CB -0.115 68.806 68.868 0.088 0.000 1.192 173 T HN 0.317 nan 8.240 nan 0.000 0.524 174 L N 3.431 124.775 121.223 0.203 0.000 2.525 174 L HA 0.324 4.664 4.340 0.000 0.000 0.278 174 L C -0.134 176.945 176.870 0.349 0.000 1.218 174 L CA 0.386 55.369 54.840 0.239 0.000 0.878 174 L CB 0.294 42.454 42.059 0.169 0.000 1.127 174 L HN 0.181 nan 8.230 nan 0.000 0.492 175 Q N 4.216 124.186 119.800 0.283 0.000 2.235 175 Q HA 0.276 4.616 4.340 0.000 0.000 0.250 175 Q C -0.481 175.721 176.000 0.337 0.000 0.909 175 Q CA -0.329 55.623 55.803 0.249 0.000 0.910 175 Q CB 1.174 30.008 28.738 0.160 0.000 1.223 175 Q HN 0.644 nan 8.270 nan 0.000 0.432 176 E N 0.745 121.094 120.200 0.248 0.000 2.404 176 E HA 0.223 4.573 4.350 0.000 0.000 0.261 176 E C -0.201 176.543 176.600 0.240 0.000 1.074 176 E CA 0.216 56.773 56.400 0.262 0.000 0.917 176 E CB 0.819 30.546 29.700 0.045 0.000 0.965 176 E HN 0.394 nan 8.360 nan 0.000 0.433 177 T N -0.658 114.075 114.554 0.298 0.000 2.868 177 T HA 0.271 4.621 4.350 0.000 0.000 0.306 177 T C 0.169 175.041 174.700 0.287 0.000 1.224 177 T CA -0.361 61.886 62.100 0.244 0.000 1.012 177 T CB 1.553 70.560 68.868 0.231 0.000 1.221 177 T HN 0.550 nan 8.240 nan 0.000 0.499 178 T N -0.923 113.760 114.554 0.214 0.000 3.003 178 T HA 0.358 4.708 4.350 0.000 0.000 0.261 178 T C -0.151 174.646 174.700 0.163 0.000 1.003 178 T CA -0.151 62.081 62.100 0.219 0.000 0.917 178 T CB 0.221 69.187 68.868 0.164 0.000 1.084 178 T HN 0.456 nan 8.240 nan 0.000 0.522 179 D N 1.591 122.078 120.400 0.145 0.000 2.479 179 D HA 0.392 5.032 4.640 0.000 0.000 0.246 179 D C -0.600 175.780 176.300 0.133 0.000 1.336 179 D CA -0.450 53.624 54.000 0.123 0.000 0.967 179 D CB 1.778 42.651 40.800 0.121 0.000 1.275 179 D HN 0.610 nan 8.370 nan 0.000 0.577 180 R N 2.195 122.751 120.500 0.094 0.000 2.781 180 R HA 0.604 4.944 4.340 0.000 0.000 0.269 180 R C -0.902 175.390 176.300 -0.013 0.000 1.025 180 R CA -0.881 55.276 56.100 0.095 0.000 0.914 180 R CB 0.910 31.270 30.300 0.100 0.000 1.236 180 R HN 0.146 nan 8.270 nan 0.000 0.465 181 I N 1.513 122.029 120.570 -0.090 0.000 2.472 181 I HA 0.231 4.401 4.170 0.000 0.000 0.290 181 I C -0.699 175.307 176.117 -0.185 0.000 1.016 181 I CA -0.998 60.153 61.300 -0.249 0.000 1.348 181 I CB 1.573 39.247 38.000 -0.544 0.000 1.417 181 I HN 0.429 nan 8.210 nan 0.000 0.521 182 L N 7.092 128.213 121.223 -0.170 0.000 2.342 182 L HA 0.705 5.046 4.340 0.000 0.000 0.276 182 L C -0.617 176.247 176.870 -0.009 0.000 0.997 182 L CA -0.067 54.722 54.840 -0.085 0.000 0.838 182 L CB 1.137 43.147 42.059 -0.082 0.000 1.224 182 L HN 0.628 nan 8.230 nan 0.000 0.416 183 A N 3.121 125.896 122.820 -0.075 0.000 2.393 183 A HA 0.894 5.214 4.320 0.000 0.000 0.306 183 A C -0.533 176.992 177.584 -0.098 0.000 1.050 183 A CA -0.266 51.712 52.037 -0.098 0.000 0.724 183 A CB 1.839 20.697 19.000 -0.237 0.000 1.248 183 A HN 0.643 nan 8.150 nan 0.000 0.424 184 T N 0.037 114.495 114.554 -0.160 0.000 2.739 184 T HA 0.512 4.862 4.350 0.000 0.000 0.303 184 T C -2.123 172.445 174.700 -0.221 0.000 1.389 184 T CA -0.542 61.450 62.100 -0.180 0.000 1.001 184 T CB 1.512 70.294 68.868 -0.143 0.000 1.436 184 T HN 0.534 nan 8.240 nan 0.000 0.500 185 D N 1.991 122.279 120.400 -0.187 0.000 2.414 185 D HA 0.396 5.036 4.640 0.000 0.000 0.232 185 D C -0.238 175.979 176.300 -0.140 0.000 1.070 185 D CA -0.145 53.758 54.000 -0.162 0.000 0.839 185 D CB 1.761 42.476 40.800 -0.141 0.000 1.079 185 D HN 0.328 nan 8.370 nan 0.000 0.521 186 V N 2.268 122.090 119.914 -0.152 0.000 2.403 186 V HA 0.078 4.198 4.120 0.000 0.000 0.265 186 V C 0.741 176.817 176.094 -0.029 0.000 1.034 186 V CA 0.299 62.535 62.300 -0.107 0.000 1.036 186 V CB 0.515 32.260 31.823 -0.130 0.000 1.032 186 V HN 0.450 nan 8.190 nan 0.000 0.478 187 S N 4.874 120.570 115.700 -0.007 0.000 2.669 187 S HA 0.801 5.271 4.470 0.000 0.000 0.315 187 S C -0.321 174.319 174.600 0.067 0.000 1.106 187 S CA -0.032 58.187 58.200 0.032 0.000 1.107 187 S CB 0.826 64.034 63.200 0.013 0.000 0.990 187 S HN 1.046 nan 8.310 nan 0.000 0.471 188 A N 4.923 127.821 122.820 0.131 0.000 2.449 188 A HA 0.896 5.216 4.320 0.000 0.000 0.302 188 A C -0.710 177.026 177.584 0.253 0.000 1.048 188 A CA -0.887 51.275 52.037 0.208 0.000 0.708 188 A CB 1.456 20.613 19.000 0.262 0.000 1.274 188 A HN 0.782 nan 8.150 nan 0.000 0.410 189 R N 0.422 121.077 120.500 0.258 0.000 2.574 189 R HA 0.563 4.903 4.340 0.000 0.000 0.288 189 R C -1.867 174.648 176.300 0.359 0.000 1.004 189 R CA -0.300 55.886 56.100 0.142 0.000 0.895 189 R CB 1.876 32.310 30.300 0.223 0.000 1.191 189 R HN 0.840 nan 8.270 nan 0.000 0.444 190 W N 1.643 122.992 121.300 0.082 0.000 2.883 190 W HA 0.570 5.230 4.660 0.000 0.000 0.335 190 W C -0.849 175.564 176.519 -0.177 0.000 1.083 190 W CA -1.243 56.101 57.345 -0.003 0.000 1.233 190 W CB 0.848 30.230 29.460 -0.129 0.000 1.412 190 W HN 0.274 nan 8.180 nan 0.000 0.490 191 R N 3.035 123.593 120.500 0.096 0.000 2.297 191 R HA 0.346 4.686 4.340 0.000 0.000 0.308 191 R C -1.092 175.163 176.300 -0.075 0.000 1.029 191 R CA -0.608 55.426 56.100 -0.110 0.000 0.929 191 R CB 0.575 30.866 30.300 -0.015 0.000 1.046 191 R HN 0.664 nan 8.270 nan 0.000 0.461 192 Y N 2.323 122.682 120.300 0.099 0.000 2.301 192 Y HA 0.067 4.618 4.550 0.000 0.000 0.325 192 Y C 1.320 177.265 175.900 0.075 0.000 1.203 192 Y CA -0.392 57.789 58.100 0.135 0.000 1.255 192 Y CB 1.135 39.697 38.460 0.169 0.000 1.232 192 Y HN 0.652 nan 8.280 nan 0.000 0.501 193 N N -0.384 118.475 118.700 0.265 0.000 2.268 193 N HA 0.056 4.797 4.740 0.000 0.000 0.204 193 N C -0.180 175.414 175.510 0.140 0.000 1.124 193 N CA 0.171 53.321 53.050 0.166 0.000 0.838 193 N CB 0.661 39.233 38.487 0.143 0.000 0.994 193 N HN 0.535 nan 8.380 nan 0.000 0.489 194 T N -0.941 113.706 114.554 0.155 0.000 2.893 194 T HA 0.103 4.453 4.350 0.000 0.000 0.337 194 T C 0.293 175.037 174.700 0.074 0.000 1.587 194 T CA -0.645 61.509 62.100 0.091 0.000 1.066 194 T CB 1.354 70.250 68.868 0.047 0.000 1.414 194 T HN -0.025 nan 8.240 nan 0.000 0.488 195 V N 0.256 120.208 119.914 0.064 0.000 3.623 195 V HA 0.482 4.602 4.120 0.000 0.000 0.271 195 V C 0.672 176.745 176.094 -0.035 0.000 1.248 195 V CA 0.474 62.834 62.300 0.099 0.000 1.156 195 V CB -0.271 31.630 31.823 0.131 0.000 0.870 195 V HN 0.711 nan 8.190 nan 0.000 0.453 196 E N 1.970 122.113 120.200 -0.095 0.000 1.892 196 E HA 0.477 4.827 4.350 0.000 0.000 0.271 196 E C -0.622 175.803 176.600 -0.291 0.000 1.146 196 E CA 0.135 56.443 56.400 -0.153 0.000 1.096 196 E CB 0.998 30.651 29.700 -0.078 0.000 1.155 196 E HN 0.494 nan 8.360 nan 0.000 0.458 197 V N 0.845 120.399 119.914 -0.599 0.000 3.007 197 V HA 0.168 4.288 4.120 0.000 0.000 0.311 197 V C 0.084 175.669 176.094 -0.849 0.000 1.120 197 V CA -1.052 60.790 62.300 -0.762 0.000 0.980 197 V CB 2.579 33.719 31.823 -1.137 0.000 1.033 197 V HN 0.260 nan 8.190 nan 0.000 0.429 198 D N 1.694 121.815 120.400 -0.465 0.000 2.741 198 D HA 0.200 4.840 4.640 0.000 0.000 0.233 198 D C 1.010 177.216 176.300 -0.156 0.000 1.160 198 D CA -0.253 53.600 54.000 -0.245 0.000 1.003 198 D CB -0.043 40.708 40.800 -0.082 0.000 1.064 198 D HN 0.348 nan 8.370 nan 0.000 0.503 199 F N 0.873 120.815 119.950 -0.014 0.000 2.063 199 F HA -0.305 4.223 4.527 0.000 0.000 0.296 199 F C 2.057 177.962 175.800 0.176 0.000 1.093 199 F CA 1.462 59.495 58.000 0.055 0.000 1.229 199 F CB -0.552 38.468 39.000 0.034 0.000 0.971 199 F HN 0.268 nan 8.300 nan 0.000 0.491 200 D N -0.285 120.308 120.400 0.321 0.000 2.117 200 D HA -0.100 4.540 4.640 0.000 0.000 0.198 200 D C 2.357 178.821 176.300 0.273 0.000 0.982 200 D CA 1.483 55.654 54.000 0.285 0.000 0.828 200 D CB -0.766 40.157 40.800 0.206 0.000 0.967 200 D HN 0.257 nan 8.370 nan 0.000 0.464 201 A N 0.591 123.522 122.820 0.185 0.000 1.877 201 A HA -0.146 4.174 4.320 0.000 0.000 0.216 201 A C 2.529 180.213 177.584 0.166 0.000 1.186 201 A CA 1.453 53.579 52.037 0.149 0.000 0.620 201 A CB -0.836 18.221 19.000 0.095 0.000 0.822 201 A HN 0.142 nan 8.150 nan 0.000 0.443 202 V N -1.293 118.719 119.914 0.163 0.000 2.295 202 V HA -0.301 3.819 4.120 0.000 0.000 0.246 202 V C 2.369 178.522 176.094 0.098 0.000 1.049 202 V CA 2.163 64.510 62.300 0.078 0.000 1.024 202 V CB -1.147 30.744 31.823 0.113 0.000 0.648 202 V HN 0.711 nan 8.190 nan 0.000 0.447 203 Y N 1.531 121.973 120.300 0.237 0.000 2.128 203 Y HA -0.286 4.264 4.550 0.000 0.000 0.284 203 Y C 2.411 178.397 175.900 0.143 0.000 1.154 203 Y CA 1.925 60.216 58.100 0.319 0.000 1.149 203 Y CB -0.551 38.149 38.460 0.400 0.000 0.976 203 Y HN 0.146 nan 8.280 nan 0.000 0.505 204 A N -0.910 122.029 122.820 0.198 0.000 1.902 204 A HA -0.223 4.097 4.320 0.000 0.000 0.217 204 A C 2.488 180.038 177.584 -0.056 0.000 1.181 204 A CA 2.038 54.107 52.037 0.053 0.000 0.623 204 A CB -1.435 17.643 19.000 0.130 0.000 0.818 204 A HN 0.543 nan 8.150 nan 0.000 0.443 205 S N -0.718 114.978 115.700 -0.007 0.000 2.345 205 S HA -0.125 4.345 4.470 0.000 0.000 0.220 205 S C 1.935 176.484 174.600 -0.084 0.000 1.031 205 S CA 1.614 59.827 58.200 0.022 0.000 0.996 205 S CB -0.541 62.795 63.200 0.227 0.000 0.882 205 S HN 0.298 nan 8.310 nan 0.000 0.445 206 V N 2.726 122.467 119.914 -0.289 0.000 2.332 206 V HA -0.183 3.937 4.120 0.000 0.000 0.248 206 V C 2.703 178.554 176.094 -0.405 0.000 1.055 206 V CA 2.336 64.331 62.300 -0.508 0.000 1.038 206 V CB -0.870 30.267 31.823 -1.144 0.000 0.651 206 V HN 0.523 nan 8.190 nan 0.000 0.450 207 R N 0.372 120.624 120.500 -0.414 0.000 2.080 207 R HA -0.161 4.179 4.340 0.000 0.000 0.236 207 R C 2.352 178.542 176.300 -0.183 0.000 1.137 207 R CA 2.081 57.989 56.100 -0.319 0.000 0.943 207 R CB -0.878 29.183 30.300 -0.398 0.000 0.846 207 R HN 0.511 nan 8.270 nan 0.000 0.431 208 G N 1.007 109.721 108.800 -0.143 0.000 2.422 208 G HA2 -0.211 3.749 3.960 0.000 0.000 0.218 208 G HA3 -0.211 3.749 3.960 0.000 0.000 0.218 208 G C 1.514 176.374 174.900 -0.067 0.000 1.146 208 G CA 0.730 45.781 45.100 -0.081 0.000 0.769 208 G HN 0.255 nan 8.290 nan 0.000 0.547 209 L N -0.204 120.969 121.223 -0.084 0.000 2.056 209 L HA 0.017 4.357 4.340 0.000 0.000 0.207 209 L C 2.912 179.745 176.870 -0.061 0.000 1.078 209 L CA 0.503 55.302 54.840 -0.069 0.000 0.749 209 L CB -0.430 41.583 42.059 -0.076 0.000 0.901 209 L HN 0.188 nan 8.230 nan 0.000 0.433 210 L N -0.482 120.687 121.223 -0.090 0.000 2.017 210 L HA -0.247 4.093 4.340 0.000 0.000 0.208 210 L C 2.556 179.432 176.870 0.010 0.000 1.073 210 L CA 1.305 56.113 54.840 -0.054 0.000 0.745 210 L CB -0.540 41.467 42.059 -0.087 0.000 0.894 210 L HN 0.246 nan 8.230 nan 0.000 0.432 211 L N -0.148 121.069 121.223 -0.011 0.000 2.012 211 L HA -0.257 4.083 4.340 0.000 0.000 0.210 211 L C 2.760 179.684 176.870 0.089 0.000 1.073 211 L CA 1.491 56.353 54.840 0.037 0.000 0.748 211 L CB -0.565 41.489 42.059 -0.008 0.000 0.891 211 L HN 0.285 nan 8.230 nan 0.000 0.431 212 K N 0.414 120.834 120.400 0.034 0.000 2.026 212 K HA -0.208 4.112 4.320 0.000 0.000 0.208 212 K C 2.135 178.754 176.600 0.032 0.000 1.048 212 K CA 1.500 57.803 56.287 0.025 0.000 0.929 212 K CB -0.115 32.384 32.500 -0.002 0.000 0.713 212 K HN 0.266 nan 8.250 nan 0.000 0.439 213 A N 0.657 123.497 122.820 0.032 0.000 1.933 213 A HA -0.153 4.167 4.320 0.000 0.000 0.218 213 A C 1.983 179.595 177.584 0.047 0.000 1.175 213 A CA 1.304 53.357 52.037 0.026 0.000 0.628 213 A CB -0.762 18.246 19.000 0.014 0.000 0.814 213 A HN 0.546 nan 8.150 nan 0.000 0.444 214 F N 0.962 120.889 119.950 -0.038 0.000 2.102 214 F HA -0.026 4.501 4.527 0.000 0.000 0.298 214 F C 2.458 178.236 175.800 -0.037 0.000 1.105 214 F CA 1.351 59.327 58.000 -0.040 0.000 1.239 214 F CB -0.446 38.525 39.000 -0.049 0.000 0.991 214 F HN 0.230 nan 8.300 nan 0.000 0.474 215 A N 0.032 122.836 122.820 -0.027 0.000 1.897 215 A HA -0.117 4.203 4.320 0.000 0.000 0.215 215 A C 2.078 179.586 177.584 -0.128 0.000 1.181 215 A CA 1.642 53.612 52.037 -0.111 0.000 0.620 215 A CB -0.727 18.302 19.000 0.049 0.000 0.821 215 A HN 0.566 nan 8.150 nan 0.000 0.443 216 E N -0.375 119.785 120.200 -0.067 0.000 2.299 216 E HA 0.004 4.354 4.350 0.000 0.000 0.193 216 E C -0.098 176.479 176.600 -0.038 0.000 0.998 216 E CA 0.332 56.707 56.400 -0.042 0.000 0.851 216 E CB -0.100 29.590 29.700 -0.016 0.000 0.795 216 E HN 0.381 nan 8.360 nan 0.000 0.492 217 T N 1.209 115.723 114.554 -0.067 0.000 2.834 217 T HA 0.014 4.365 4.350 0.000 0.000 0.298 217 T C -0.332 174.340 174.700 -0.048 0.000 0.966 217 T CA -0.014 62.062 62.100 -0.039 0.000 1.141 217 T CB 0.336 69.176 68.868 -0.046 0.000 0.905 217 T HN 0.107 nan 8.240 nan 0.000 0.535 218 H N 2.684 121.716 119.070 -0.063 0.000 3.004 218 H HA 0.327 4.883 4.556 0.000 0.000 0.267 218 H C 0.402 175.703 175.328 -0.045 0.000 1.165 218 H CA -0.048 55.967 56.048 -0.055 0.000 1.450 218 H CB 0.025 29.773 29.762 -0.024 0.000 1.488 218 H HN 0.484 nan 8.280 nan 0.000 0.478 219 S N 4.775 120.262 115.700 -0.356 0.000 2.488 219 S HA 0.096 4.566 4.470 0.000 0.000 0.278 219 S C 1.104 175.563 174.600 -0.234 0.000 1.259 219 S CA -0.550 57.503 58.200 -0.245 0.000 1.061 219 S CB 0.096 63.162 63.200 -0.224 0.000 0.910 219 S HN 0.803 nan 8.310 nan 0.000 0.491 220 L N 3.874 125.039 121.223 -0.097 0.000 2.616 220 L HA 0.492 4.832 4.340 0.000 0.000 0.229 220 L C 0.600 177.495 176.870 0.043 0.000 1.110 220 L CA -0.005 54.797 54.840 -0.064 0.000 0.884 220 L CB 0.105 42.142 42.059 -0.036 0.000 1.115 220 L HN 0.743 nan 8.230 nan 0.000 0.481 221 A N -0.762 122.088 122.820 0.050 0.000 2.586 221 A HA 0.256 4.576 4.320 0.000 0.000 0.296 221 A C 0.041 177.632 177.584 0.011 0.000 1.040 221 A CA -0.609 51.490 52.037 0.104 0.000 0.701 221 A CB 0.559 19.670 19.000 0.186 0.000 1.277 221 A HN -0.040 nan 8.150 nan 0.000 0.413 222 L N 0.422 121.620 121.223 -0.041 0.000 2.079 222 L HA -0.247 4.093 4.340 0.000 0.000 0.210 222 L C 2.474 179.356 176.870 0.020 0.000 1.081 222 L CA 2.253 57.080 54.840 -0.022 0.000 0.752 222 L CB -0.157 41.868 42.059 -0.057 0.000 0.896 222 L HN 1.050 nan 8.230 nan 0.000 0.433 223 Q N -0.665 119.149 119.800 0.024 0.000 2.061 223 Q HA -0.306 4.034 4.340 0.000 0.000 0.204 223 Q C 2.109 178.156 176.000 0.079 0.000 0.984 223 Q CA 2.073 57.905 55.803 0.048 0.000 0.846 223 Q CB -0.285 28.479 28.738 0.043 0.000 0.902 223 Q HN 0.497 nan 8.270 nan 0.000 0.421 224 Q N -0.336 119.503 119.800 0.064 0.000 2.084 224 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 224 Q C 1.717 177.786 176.000 0.115 0.000 0.978 224 Q CA 1.729 57.582 55.803 0.084 0.000 0.844 224 Q CB 0.004 28.769 28.738 0.045 0.000 0.898 224 Q HN 0.400 nan 8.270 nan 0.000 0.426 225 T N 1.443 116.035 114.554 0.064 0.000 2.684 225 T HA -0.201 4.149 4.350 0.000 0.000 0.267 225 T C 1.710 176.468 174.700 0.095 0.000 1.036 225 T CA 1.672 63.804 62.100 0.054 0.000 1.148 225 T CB -0.249 68.635 68.868 0.026 0.000 0.863 225 T HN 0.387 nan 8.240 nan 0.000 0.436 226 M N -0.168 119.494 119.600 0.103 0.000 2.213 226 M HA -0.122 4.358 4.480 0.000 0.000 0.263 226 M C 2.109 178.466 176.300 0.094 0.000 1.062 226 M CA 1.572 56.926 55.300 0.091 0.000 1.105 226 M CB -0.216 32.430 32.600 0.076 0.000 1.385 226 M HN 0.347 nan 8.290 nan 0.000 0.417 227 Y N 1.240 121.548 120.300 0.013 0.000 2.200 227 Y HA -0.186 4.364 4.550 0.000 0.000 0.290 227 Y C 2.118 178.023 175.900 0.009 0.000 1.137 227 Y CA 1.771 59.876 58.100 0.009 0.000 1.163 227 Y CB -0.092 38.374 38.460 0.009 0.000 0.988 227 Y HN 0.266 nan 8.280 nan 0.000 0.518 228 E N 0.026 120.259 120.200 0.055 0.000 2.106 228 E HA -0.194 4.156 4.350 0.000 0.000 0.192 228 E C 2.209 178.763 176.600 -0.077 0.000 0.984 228 E CA 1.490 57.875 56.400 -0.025 0.000 0.806 228 E CB -0.399 29.331 29.700 0.051 0.000 0.750 228 E HN 0.610 nan 8.360 nan 0.000 0.458 229 M N -0.066 119.514 119.600 -0.033 0.000 2.086 229 M HA -0.088 4.392 4.480 0.000 0.000 0.261 229 M C 2.376 178.622 176.300 -0.089 0.000 1.067 229 M CA 1.896 57.176 55.300 -0.034 0.000 1.116 229 M CB -0.583 32.026 32.600 0.015 0.000 1.348 229 M HN 0.143 nan 8.290 nan 0.000 0.407 230 G N -0.297 108.434 108.800 -0.115 0.000 2.418 230 G HA2 -0.226 3.734 3.960 0.000 0.000 0.217 230 G HA3 -0.226 3.734 3.960 0.000 0.000 0.217 230 G C 1.580 176.363 174.900 -0.195 0.000 1.158 230 G CA 0.826 45.842 45.100 -0.140 0.000 0.771 230 G HN 0.378 nan 8.290 nan 0.000 0.545 231 R N 0.506 120.820 120.500 -0.311 0.000 2.081 231 R HA 0.001 4.341 4.340 0.000 0.000 0.235 231 R C 2.877 179.082 176.300 -0.158 0.000 1.131 231 R CA 1.475 57.397 56.100 -0.296 0.000 0.960 231 R CB -0.398 29.658 30.300 -0.407 0.000 0.856 231 R HN 0.277 nan 8.270 nan 0.000 0.436 232 A N 0.229 122.971 122.820 -0.130 0.000 1.908 232 A HA -0.139 4.181 4.320 0.000 0.000 0.218 232 A C 2.255 179.792 177.584 -0.077 0.000 1.181 232 A CA 1.789 53.773 52.037 -0.089 0.000 0.627 232 A CB -0.593 18.363 19.000 -0.072 0.000 0.818 232 A HN 0.242 nan 8.150 nan 0.000 0.445 233 V N 0.162 120.023 119.914 -0.088 0.000 2.270 233 V HA -0.260 3.860 4.120 0.000 0.000 0.245 233 V C 2.431 178.521 176.094 -0.007 0.000 1.043 233 V CA 2.034 64.296 62.300 -0.064 0.000 1.014 233 V CB -0.666 31.055 31.823 -0.171 0.000 0.645 233 V HN 0.578 nan 8.190 nan 0.000 0.447 234 I N -0.156 120.390 120.570 -0.040 0.000 2.226 234 I HA -0.235 3.935 4.170 0.000 0.000 0.245 234 I C 2.491 178.600 176.117 -0.013 0.000 1.100 234 I CA 1.607 62.902 61.300 -0.010 0.000 1.374 234 I CB -0.434 37.550 38.000 -0.025 0.000 1.057 234 I HN 0.389 nan 8.210 nan 0.000 0.413 235 E N 0.011 120.185 120.200 -0.044 0.000 2.268 235 E HA -0.143 4.207 4.350 0.000 0.000 0.195 235 E C 1.842 178.396 176.600 -0.077 0.000 0.995 235 E CA 1.322 57.692 56.400 -0.050 0.000 0.836 235 E CB 0.053 29.720 29.700 -0.055 0.000 0.763 235 E HN 0.464 nan 8.360 nan 0.000 0.491 236 T N -1.024 113.464 114.554 -0.111 0.000 3.040 236 T HA 0.032 4.383 4.350 0.000 0.000 0.252 236 T C -0.113 174.336 174.700 -0.419 0.000 1.064 236 T CA 0.376 62.320 62.100 -0.259 0.000 1.110 236 T CB 0.120 68.794 68.868 -0.324 0.000 0.921 236 T HN 0.103 nan 8.240 nan 0.000 0.480 237 H N 0.716 119.763 119.070 -0.039 0.000 2.685 237 H HA 0.308 4.865 4.556 0.000 0.000 0.307 237 H C -2.042 173.300 175.328 0.023 0.000 1.017 237 H CA -1.958 54.086 56.048 -0.007 0.000 1.237 237 H CB 1.671 31.429 29.762 -0.006 0.000 1.409 237 H HN -0.044 nan 8.280 nan 0.000 0.488 238 P HA -0.172 nan 4.420 nan 0.000 0.220 238 P C 1.198 178.573 177.300 0.126 0.000 1.148 238 P CA 0.909 64.061 63.100 0.086 0.000 0.803 238 P CB 0.455 32.184 31.700 0.049 0.000 0.782 239 E N -0.328 119.975 120.200 0.172 0.000 2.511 239 E HA -0.035 4.316 4.350 0.000 0.000 0.196 239 E C 0.368 177.153 176.600 0.309 0.000 1.066 239 E CA 0.419 56.945 56.400 0.210 0.000 0.871 239 E CB -0.462 29.348 29.700 0.184 0.000 0.863 239 E HN 0.322 nan 8.360 nan 0.000 0.520 240 I N 1.667 122.387 120.570 0.249 0.000 2.362 240 I HA 0.119 4.289 4.170 0.000 0.000 0.289 240 I C 0.183 176.389 176.117 0.148 0.000 0.994 240 I CA -0.576 60.847 61.300 0.206 0.000 1.158 240 I CB 1.672 39.755 38.000 0.138 0.000 1.315 240 I HN -0.275 nan 8.210 nan 0.000 0.451 241 D N 3.955 124.443 120.400 0.147 0.000 2.301 241 D HA 0.033 4.673 4.640 0.000 0.000 0.206 241 D C 0.024 176.399 176.300 0.125 0.000 0.979 241 D CA 0.894 54.971 54.000 0.129 0.000 0.874 241 D CB 0.551 41.433 40.800 0.138 0.000 0.968 241 D HN 0.721 nan 8.370 nan 0.000 0.510 242 E N -0.804 119.487 120.200 0.152 0.000 2.401 242 E HA 0.436 4.786 4.350 0.000 0.000 0.280 242 E C -1.336 175.372 176.600 0.179 0.000 1.039 242 E CA -0.861 55.620 56.400 0.135 0.000 0.814 242 E CB 1.653 31.435 29.700 0.137 0.000 1.275 242 E HN -0.054 nan 8.360 nan 0.000 0.448 243 I N 0.586 121.217 120.570 0.102 0.000 2.607 243 I HA 0.454 4.624 4.170 0.000 0.000 0.290 243 I C -1.704 174.416 176.117 0.005 0.000 1.129 243 I CA -0.689 60.694 61.300 0.139 0.000 1.042 243 I CB 1.638 39.710 38.000 0.120 0.000 1.242 243 I HN 0.513 nan 8.210 nan 0.000 0.421 244 K N 7.993 128.377 120.400 -0.027 0.000 2.207 244 K HA 0.712 5.032 4.320 0.000 0.000 0.255 244 K C -1.275 175.313 176.600 -0.019 0.000 0.941 244 K CA -0.762 55.438 56.287 -0.144 0.000 0.825 244 K CB 2.406 34.656 32.500 -0.418 0.000 1.119 244 K HN 0.561 nan 8.250 nan 0.000 0.430 245 M N 0.816 120.400 119.600 -0.026 0.000 2.501 245 M HA 0.246 4.726 4.480 0.000 0.000 0.293 245 M C -0.900 175.398 176.300 -0.004 0.000 1.192 245 M CA -0.727 54.578 55.300 0.009 0.000 0.886 245 M CB 2.547 35.159 32.600 0.019 0.000 1.710 245 M HN 0.444 nan 8.290 nan 0.000 0.457 246 S N 3.522 119.224 115.700 0.005 0.000 2.745 246 S HA 0.681 5.152 4.470 0.000 0.000 0.283 246 S C -1.493 173.105 174.600 -0.003 0.000 1.170 246 S CA -0.642 57.561 58.200 0.004 0.000 1.119 246 S CB 0.362 63.569 63.200 0.011 0.000 1.035 246 S HN 0.648 nan 8.310 nan 0.000 0.483 247 L N 6.935 128.156 121.223 -0.004 0.000 2.319 247 L HA 0.585 4.925 4.340 0.000 0.000 0.281 247 L C -2.284 174.574 176.870 -0.019 0.000 1.005 247 L CA -2.113 52.713 54.840 -0.024 0.000 0.828 247 L CB 2.174 44.223 42.059 -0.017 0.000 1.227 247 L HN 0.436 nan 8.230 nan 0.000 0.415 248 P HA 0.106 nan 4.420 nan 0.000 0.282 248 P C -1.096 176.152 177.300 -0.086 0.000 1.249 248 P CA -0.560 62.529 63.100 -0.019 0.000 0.806 248 P CB 1.420 33.010 31.700 -0.184 0.000 0.984 249 N N 2.872 121.512 118.700 -0.100 0.000 2.500 249 N HA 0.082 4.822 4.740 0.000 0.000 0.236 249 N C -0.473 174.786 175.510 -0.417 0.000 1.022 249 N CA -0.128 52.789 53.050 -0.222 0.000 0.935 249 N CB 0.051 38.403 38.487 -0.225 0.000 1.147 249 N HN 0.186 nan 8.380 nan 0.000 0.512 250 K N 3.287 123.515 120.400 -0.287 0.000 2.220 250 K HA 0.097 4.417 4.320 0.000 0.000 0.283 250 K C -0.393 176.083 176.600 -0.208 0.000 1.098 250 K CA -0.438 55.688 56.287 -0.268 0.000 0.928 250 K CB 0.158 32.571 32.500 -0.145 0.000 1.214 250 K HN 0.559 nan 8.250 nan 0.000 0.442 251 H N 1.659 120.625 119.070 -0.173 0.000 3.070 251 H HA -0.032 4.525 4.556 0.000 0.000 0.313 251 H C -0.410 174.615 175.328 -0.506 0.000 0.997 251 H CA 0.291 56.078 56.048 -0.436 0.000 1.438 251 H CB 0.206 29.486 29.762 -0.804 0.000 1.455 251 H HN 0.389 nan 8.280 nan 0.000 0.575 252 H N 3.244 122.097 119.070 -0.361 0.000 2.786 252 H HA 0.175 4.732 4.556 0.000 0.000 0.284 252 H C -0.836 174.504 175.328 0.019 0.000 1.104 252 H CA -0.625 55.321 56.048 -0.170 0.000 1.339 252 H CB -0.162 29.460 29.762 -0.234 0.000 1.427 252 H HN 0.452 nan 8.280 nan 0.000 0.497 253 F N 2.397 122.528 119.950 0.301 0.000 2.467 253 F HA 0.072 4.599 4.527 0.000 0.000 0.362 253 F C 0.501 176.499 175.800 0.331 0.000 1.090 253 F CA -0.738 57.449 58.000 0.311 0.000 1.202 253 F CB 0.444 39.605 39.000 0.269 0.000 1.113 253 F HN 0.345 nan 8.300 nan 0.000 0.541 254 L N 5.486 126.939 121.223 0.383 0.000 2.456 254 L HA 0.257 4.597 4.340 0.000 0.000 0.277 254 L C -0.368 176.518 176.870 0.025 0.000 1.124 254 L CA 0.009 54.832 54.840 -0.029 0.000 0.880 254 L CB 0.039 42.082 42.059 -0.027 0.000 1.192 254 L HN 0.339 nan 8.230 nan 0.000 0.463 255 V N 4.555 124.446 119.914 -0.038 0.000 2.585 255 V HA 0.032 4.153 4.120 0.000 0.000 0.296 255 V C 0.269 176.333 176.094 -0.051 0.000 1.035 255 V CA -0.362 61.938 62.300 0.001 0.000 1.084 255 V CB 0.869 32.704 31.823 0.019 0.000 0.953 255 V HN 0.752 nan 8.190 nan 0.000 0.483 256 D N 4.435 124.797 120.400 -0.064 0.000 2.352 256 D HA 0.234 4.875 4.640 0.000 0.000 0.245 256 D C 0.495 176.680 176.300 -0.193 0.000 1.224 256 D CA 0.068 54.002 54.000 -0.110 0.000 0.879 256 D CB 0.772 41.504 40.800 -0.113 0.000 1.057 256 D HN 0.465 nan 8.370 nan 0.000 0.491 257 L N 3.035 124.163 121.223 -0.159 0.000 2.693 257 L HA 0.091 4.431 4.340 0.000 0.000 0.235 257 L C 1.985 178.726 176.870 -0.214 0.000 1.127 257 L CA -0.239 54.489 54.840 -0.187 0.000 0.914 257 L CB 0.144 42.211 42.059 0.013 0.000 1.193 257 L HN 0.344 nan 8.230 nan 0.000 0.502 258 Q N 0.626 120.317 119.800 -0.182 0.000 2.181 258 Q HA -0.152 4.189 4.340 0.000 0.000 0.205 258 Q C -0.413 175.488 176.000 -0.164 0.000 0.980 258 Q CA 1.522 57.250 55.803 -0.124 0.000 0.862 258 Q CB -1.209 27.474 28.738 -0.091 0.000 0.905 258 Q HN 0.408 nan 8.270 nan 0.000 0.429 259 P HA -0.108 nan 4.420 nan 0.000 0.225 259 P C 0.348 177.587 177.300 -0.103 0.000 1.148 259 P CA 1.045 63.964 63.100 -0.303 0.000 0.779 259 P CB -0.200 31.198 31.700 -0.504 0.000 0.780 260 F N -2.622 117.323 119.950 -0.008 0.000 2.639 260 F HA 0.369 4.896 4.527 0.001 0.000 0.302 260 F C 1.558 177.355 175.800 -0.005 0.000 1.097 260 F CA -0.248 57.748 58.000 -0.007 0.000 1.294 260 F CB -0.002 38.993 39.000 -0.008 0.000 1.027 260 F HN -0.084 nan 8.300 nan 0.000 0.550 261 G N 1.288 110.159 108.800 0.119 0.000 2.153 261 G HA2 -0.285 3.675 3.960 0.000 0.000 0.252 261 G HA3 -0.285 3.675 3.960 0.000 0.000 0.252 261 G C -0.134 174.806 174.900 0.067 0.000 0.994 261 G CA -0.144 44.999 45.100 0.072 0.000 0.698 261 G HN 0.444 nan 8.290 nan 0.000 0.521 262 Q N 0.589 120.435 119.800 0.077 0.000 2.312 262 Q HA 0.501 4.842 4.340 0.000 0.000 0.263 262 Q C -0.433 175.582 176.000 0.024 0.000 0.995 262 Q CA -0.736 55.104 55.803 0.063 0.000 0.853 262 Q CB 1.732 30.534 28.738 0.106 0.000 1.300 262 Q HN 0.505 nan 8.270 nan 0.000 0.448 263 D N 0.749 121.158 120.400 0.016 0.000 2.388 263 D HA 0.183 4.823 4.640 0.000 0.000 0.254 263 D C -0.537 175.759 176.300 -0.006 0.000 1.111 263 D CA -0.629 53.370 54.000 0.000 0.000 0.993 263 D CB 0.808 41.611 40.800 0.005 0.000 1.118 263 D HN 0.320 nan 8.370 nan 0.000 0.502 264 N N 0.148 118.834 118.700 -0.023 0.000 2.675 264 N HA 0.234 4.974 4.740 0.000 0.000 0.254 264 N C -2.663 172.821 175.510 -0.043 0.000 1.224 264 N CA -1.606 51.416 53.050 -0.047 0.000 0.777 264 N CB 1.334 39.766 38.487 -0.091 0.000 1.256 264 N HN 0.162 nan 8.380 nan 0.000 0.531 265 P HA 0.192 nan 4.420 nan 0.000 0.231 265 P C -0.824 176.499 177.300 0.038 0.000 1.756 265 P CA 0.007 63.117 63.100 0.017 0.000 0.990 265 P CB -0.507 31.210 31.700 0.029 0.000 1.973 266 N N 1.040 119.748 118.700 0.012 0.000 2.740 266 N HA -0.147 4.593 4.740 0.000 0.000 0.248 266 N C 0.453 176.072 175.510 0.183 0.000 1.062 266 N CA 0.891 54.006 53.050 0.109 0.000 0.704 266 N CB -1.167 37.452 38.487 0.221 0.000 0.968 266 N HN 0.554 nan 8.380 nan 0.000 0.547 267 E N -0.822 119.353 120.200 -0.041 0.000 2.367 267 E HA 0.122 4.472 4.350 0.000 0.000 0.204 267 E C 0.123 176.754 176.600 0.051 0.000 0.840 267 E CA 0.280 56.748 56.400 0.113 0.000 1.051 267 E CB 0.747 30.491 29.700 0.075 0.000 1.051 267 E HN 0.050 nan 8.360 nan 0.000 0.509 268 V N 2.675 122.439 119.914 -0.250 0.000 2.370 268 V HA 0.328 4.448 4.120 0.000 0.000 0.279 268 V C -0.805 175.067 176.094 -0.369 0.000 1.029 268 V CA -0.280 61.942 62.300 -0.130 0.000 0.870 268 V CB 0.246 32.042 31.823 -0.046 0.000 0.984 268 V HN 0.028 nan 8.190 nan 0.000 0.451 269 F N 3.330 123.377 119.950 0.161 0.000 2.577 269 F HA 0.530 5.057 4.527 0.000 0.000 0.318 269 F C -0.449 175.492 175.800 0.236 0.000 1.065 269 F CA -1.073 57.050 58.000 0.204 0.000 0.929 269 F CB 1.804 40.932 39.000 0.214 0.000 1.237 269 F HN 0.500 nan 8.300 nan 0.000 0.468 270 Y N 1.519 122.011 120.300 0.320 0.000 2.334 270 Y HA 0.734 5.285 4.550 0.000 0.000 0.336 270 Y C -0.777 175.203 175.900 0.133 0.000 0.960 270 Y CA -1.115 57.111 58.100 0.209 0.000 1.164 270 Y CB 1.048 39.638 38.460 0.217 0.000 1.155 270 Y HN 0.726 nan 8.280 nan 0.000 0.478 271 A N 5.910 128.520 122.820 -0.350 0.000 2.391 271 A HA 0.683 5.003 4.320 0.000 0.000 0.316 271 A C -0.039 177.093 177.584 -0.753 0.000 1.381 271 A CA -0.160 51.447 52.037 -0.716 0.000 0.998 271 A CB -0.691 17.945 19.000 -0.607 0.000 1.147 271 A HN 0.979 nan 8.150 nan 0.000 0.545 272 A N 2.428 124.762 122.820 -0.810 0.000 2.371 272 A HA 0.464 4.784 4.320 0.000 0.000 0.257 272 A C 0.534 178.023 177.584 -0.158 0.000 1.089 272 A CA -0.343 51.404 52.037 -0.484 0.000 0.794 272 A CB 0.231 19.198 19.000 -0.056 0.000 1.029 272 A HN 0.750 nan 8.150 nan 0.000 0.488 273 D N 0.671 121.060 120.400 -0.018 0.000 2.154 273 D HA 0.068 4.708 4.640 0.000 0.000 0.211 273 D C 0.517 176.893 176.300 0.126 0.000 0.977 273 D CA 1.300 55.314 54.000 0.023 0.000 0.869 273 D CB 0.101 40.932 40.800 0.052 0.000 1.022 273 D HN 0.615 nan 8.370 nan 0.000 0.461 274 R N 0.300 120.905 120.500 0.175 0.000 2.771 274 R HA 0.462 4.803 4.340 0.000 0.000 0.274 274 R C -2.194 174.218 176.300 0.187 0.000 0.987 274 R CA -1.288 54.948 56.100 0.227 0.000 0.908 274 R CB 2.096 32.506 30.300 0.183 0.000 1.213 274 R HN 0.061 nan 8.270 nan 0.000 0.468 275 P HA 0.251 nan 4.420 nan 0.000 0.279 275 P C -1.468 175.949 177.300 0.195 0.000 1.282 275 P CA -0.265 62.883 63.100 0.080 0.000 0.788 275 P CB 0.506 32.209 31.700 0.006 0.000 1.139 276 Y N -3.977 116.350 120.300 0.046 0.000 2.571 276 Y HA 0.649 5.199 4.550 0.000 0.000 0.341 276 Y C 0.009 175.861 175.900 -0.079 0.000 1.076 276 Y CA -1.478 56.558 58.100 -0.107 0.000 1.029 276 Y CB 0.521 38.872 38.460 -0.183 0.000 1.308 276 Y HN 0.546 nan 8.280 nan 0.000 0.461 277 G N 1.472 110.249 108.800 -0.038 0.000 2.527 277 G HA2 0.433 4.393 3.960 0.000 0.000 0.248 277 G HA3 0.433 4.393 3.960 0.000 0.000 0.248 277 G C -1.708 173.222 174.900 0.051 0.000 1.231 277 G CA -0.475 44.615 45.100 -0.017 0.000 0.838 277 G HN 0.762 nan 8.290 nan 0.000 0.570 278 L N 2.004 123.234 121.223 0.011 0.000 2.471 278 L HA 0.540 4.880 4.340 0.000 0.000 0.263 278 L C -1.191 175.685 176.870 0.010 0.000 0.985 278 L CA -0.701 54.171 54.840 0.053 0.000 0.868 278 L CB 1.472 43.565 42.059 0.057 0.000 1.203 278 L HN 0.315 nan 8.230 nan 0.000 0.429 279 I N 4.221 124.795 120.570 0.006 0.000 2.336 279 I HA 0.488 4.658 4.170 0.000 0.000 0.292 279 I C -0.201 175.919 176.117 0.005 0.000 0.991 279 I CA -0.005 61.294 61.300 -0.002 0.000 1.227 279 I CB 1.524 39.519 38.000 -0.009 0.000 1.366 279 I HN 0.562 nan 8.210 nan 0.000 0.466 280 E N 5.279 125.479 120.200 0.001 0.000 2.340 280 E HA 0.909 5.259 4.350 0.000 0.000 0.273 280 E C -1.287 175.307 176.600 -0.011 0.000 0.891 280 E CA -1.201 55.195 56.400 -0.006 0.000 0.757 280 E CB 2.659 32.351 29.700 -0.013 0.000 1.231 280 E HN 0.596 nan 8.360 nan 0.000 0.439 281 A N 1.185 123.993 122.820 -0.021 0.000 2.586 281 A HA 0.660 4.981 4.320 0.000 0.000 0.291 281 A C -1.274 176.276 177.584 -0.057 0.000 1.062 281 A CA -0.752 51.272 52.037 -0.022 0.000 0.666 281 A CB 1.986 21.001 19.000 0.025 0.000 1.281 281 A HN 0.384 nan 8.150 nan 0.000 0.421 282 T N 1.227 115.741 114.554 -0.065 0.000 2.786 282 T HA 0.579 4.930 4.350 0.000 0.000 0.283 282 T C -0.835 173.845 174.700 -0.033 0.000 0.992 282 T CA 0.007 62.045 62.100 -0.104 0.000 0.954 282 T CB 0.459 69.220 68.868 -0.177 0.000 0.934 282 T HN 0.403 nan 8.240 nan 0.000 0.440 283 I N 4.366 124.920 120.570 -0.028 0.000 2.339 283 I HA 0.343 4.514 4.170 0.000 0.000 0.290 283 I C 0.220 176.333 176.117 -0.008 0.000 0.994 283 I CA -0.328 60.963 61.300 -0.015 0.000 1.191 283 I CB 1.340 39.291 38.000 -0.082 0.000 1.343 283 I HN 0.589 nan 8.210 nan 0.000 0.458 284 Q N 5.082 124.891 119.800 0.015 0.000 2.413 284 Q HA 0.618 4.958 4.340 0.000 0.000 0.276 284 Q C -0.523 175.500 176.000 0.038 0.000 1.099 284 Q CA -1.189 54.635 55.803 0.034 0.000 0.814 284 Q CB 2.063 30.828 28.738 0.046 0.000 1.379 284 Q HN 0.465 nan 8.270 nan 0.000 0.436 285 R N 1.379 121.908 120.500 0.049 0.000 2.489 285 R HA 0.009 4.349 4.340 0.000 0.000 0.287 285 R C -0.270 176.061 176.300 0.051 0.000 1.053 285 R CA -0.017 56.111 56.100 0.047 0.000 1.036 285 R CB 0.652 30.986 30.300 0.057 0.000 0.966 285 R HN 0.768 nan 8.270 nan 0.000 0.432 286 E N 2.881 123.108 120.200 0.046 0.000 2.480 286 E HA -0.028 4.322 4.350 0.000 0.000 0.258 286 E C 0.509 177.138 176.600 0.048 0.000 0.984 286 E CA 1.242 57.670 56.400 0.047 0.000 0.930 286 E CB 0.289 30.015 29.700 0.042 0.000 0.936 286 E HN 0.889 nan 8.360 nan 0.000 0.466 287 G N 3.231 112.061 108.800 0.050 0.000 2.279 287 G HA2 -0.337 3.623 3.960 0.000 0.000 0.223 287 G HA3 -0.337 3.623 3.960 0.000 0.000 0.223 287 G C 0.310 175.247 174.900 0.062 0.000 1.015 287 G CA 0.183 45.314 45.100 0.051 0.000 0.621 287 G HN 0.945 nan 8.290 nan 0.000 0.506 288 S N 0.757 116.500 115.700 0.072 0.000 2.572 288 S HA 0.402 4.872 4.470 0.000 0.000 0.267 288 S C 0.627 175.287 174.600 0.101 0.000 1.361 288 S CA 0.616 58.871 58.200 0.091 0.000 1.009 288 S CB 1.024 64.285 63.200 0.101 0.000 0.888 288 S HN 0.910 nan 8.310 nan 0.000 0.553 289 R N 0.388 120.965 120.500 0.129 0.000 2.638 289 R HA 0.210 4.550 4.340 0.000 0.000 0.268 289 R C 1.259 177.641 176.300 0.136 0.000 1.006 289 R CA 0.590 56.773 56.100 0.139 0.000 1.088 289 R CB -0.094 30.324 30.300 0.197 0.000 0.950 289 R HN 0.847 nan 8.270 nan 0.000 0.419 290 A N 2.853 125.738 122.820 0.108 0.000 1.903 290 A HA -0.037 4.283 4.320 0.000 0.000 0.213 290 A C 0.507 178.154 177.584 0.105 0.000 1.185 290 A CA 1.384 53.474 52.037 0.088 0.000 0.628 290 A CB 0.135 19.171 19.000 0.061 0.000 0.830 290 A HN 0.806 nan 8.150 nan 0.000 0.446 291 D N -1.477 119.003 120.400 0.133 0.000 2.621 291 D HA 0.261 4.901 4.640 0.000 0.000 0.274 291 D C -0.577 175.858 176.300 0.225 0.000 1.215 291 D CA -0.405 53.695 54.000 0.166 0.000 0.810 291 D CB -0.252 40.607 40.800 0.099 0.000 1.248 291 D HN 0.409 nan 8.370 nan 0.000 0.517 292 H N 1.692 120.919 119.070 0.262 0.000 2.897 292 H HA 0.109 4.665 4.556 0.000 0.000 0.347 292 H C -1.136 174.297 175.328 0.175 0.000 1.068 292 H CA -0.748 55.419 56.048 0.199 0.000 1.426 292 H CB 1.289 31.160 29.762 0.182 0.000 1.410 292 H HN 0.201 nan 8.280 nan 0.000 0.597 293 P HA -0.154 nan 4.420 nan 0.000 0.226 293 P C 1.551 178.919 177.300 0.114 0.000 1.153 293 P CA 0.956 64.088 63.100 0.054 0.000 0.777 293 P CB 0.158 31.822 31.700 -0.059 0.000 0.794 294 I N -1.775 118.922 120.570 0.210 0.000 2.850 294 I HA -0.110 4.060 4.170 0.000 0.000 0.266 294 I C 1.231 177.202 176.117 -0.242 0.000 1.257 294 I CA 0.968 62.211 61.300 -0.095 0.000 1.465 294 I CB -0.243 37.560 38.000 -0.328 0.000 1.091 294 I HN -0.100 nan 8.210 nan 0.000 0.467 295 W N 0.291 121.641 121.300 0.084 0.000 3.139 295 W HA 0.135 4.795 4.660 0.000 0.000 0.260 295 W C 1.564 178.095 176.519 0.020 0.000 1.312 295 W CA -0.508 56.858 57.345 0.035 0.000 1.606 295 W CB -0.069 29.416 29.460 0.042 0.000 1.118 295 W HN -0.055 nan 8.180 nan 0.000 0.675 296 S N 0.000 115.814 115.700 0.191 0.000 2.498 296 S HA 0.000 4.470 4.470 0.000 0.000 0.327 296 S CA 0.000 58.268 58.200 0.113 0.000 1.107 296 S CB 0.000 63.246 63.200 0.076 0.000 0.593 296 S HN 0.000 nan 8.310 nan 0.000 0.517