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 1esa_1_A DATA FIRST_RESID 16 DATA SEQUENCE VVGGTEAQRN SWPSQISLQY RSGSSWAHTc GGTLIRQNWV MTAAHcVDRE DATA SEQUENCE LTFRVVVGEH NLNQNNGTEQ YVGVQKIVVH PYWNTDDVAA GYDIALLRLA DATA SEQUENCE QSVTLNSYVQ LGVLPRAGTI LANNSPcYIT GWGLTRTNGQ LAQTLQQAYL DATA SEQUENCE PTVDYAIcSS SSYWGSTVKN SMVcAGGDGV RSGcQGDSGG PLHcLVNGQY DATA SEQUENCE AVHGVTSFVS RLGcNVTRKP TVFTRVSAYI SWINNVIASN 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.116 176.094 0.037 0.000 1.182 16 V CA 0.000 62.319 62.300 0.032 0.000 1.235 16 V CB 0.000 31.826 31.823 0.006 0.000 1.184 17 V N 3.489 123.427 119.914 0.041 0.000 2.465 17 V HA 0.713 4.833 4.120 -0.000 0.000 0.279 17 V C 1.310 177.428 176.094 0.041 0.000 1.045 17 V CA 0.995 63.319 62.300 0.040 0.000 0.938 17 V CB 1.068 32.914 31.823 0.038 0.000 0.986 17 V HN 1.620 nan 8.190 nan 0.000 0.467 18 G N 3.454 112.279 108.800 0.042 0.000 2.143 18 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.248 18 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.248 18 G C 0.448 175.383 174.900 0.058 0.000 0.991 18 G CA 0.004 45.133 45.100 0.047 0.000 0.689 18 G HN 1.307 nan 8.290 nan 0.000 0.522 19 G N -1.068 107.765 108.800 0.055 0.000 2.537 19 G HA2 0.894 4.854 3.960 -0.000 0.000 0.297 19 G HA3 0.894 4.854 3.960 -0.000 0.000 0.297 19 G C 0.164 175.104 174.900 0.066 0.000 1.310 19 G CA 0.625 45.764 45.100 0.065 0.000 1.027 19 G HN 1.429 nan 8.290 nan 0.000 0.505 20 T N -2.810 111.791 114.554 0.078 0.000 2.883 20 T HA 0.533 4.882 4.350 -0.000 0.000 0.296 20 T C -0.569 174.173 174.700 0.070 0.000 1.117 20 T CA -0.747 61.398 62.100 0.074 0.000 1.006 20 T CB 2.184 71.104 68.868 0.087 0.000 1.191 20 T HN 0.561 nan 8.240 nan 0.000 0.508 21 E N 0.778 121.020 120.200 0.069 0.000 2.366 21 E HA 0.450 4.800 4.350 -0.000 0.000 0.266 21 E C 0.284 176.956 176.600 0.121 0.000 1.015 21 E CA -0.651 55.799 56.400 0.084 0.000 0.906 21 E CB 0.427 30.191 29.700 0.106 0.000 0.979 21 E HN 0.859 nan 8.360 nan 0.000 0.443 22 A N 4.630 127.541 122.820 0.152 0.000 2.407 22 A HA 0.084 4.403 4.320 -0.000 0.000 0.248 22 A C -0.054 177.634 177.584 0.173 0.000 1.082 22 A CA -0.237 51.919 52.037 0.197 0.000 0.785 22 A CB 0.427 19.613 19.000 0.309 0.000 1.020 22 A HN 0.778 nan 8.150 nan 0.000 0.489 23 Q N 0.386 120.199 119.800 0.021 0.000 2.392 23 Q HA 0.146 4.486 4.340 -0.000 0.000 0.262 23 Q C 1.037 176.990 176.000 -0.078 0.000 1.003 23 Q CA -0.179 55.587 55.803 -0.061 0.000 0.888 23 Q CB 0.681 29.347 28.738 -0.120 0.000 1.260 23 Q HN 0.724 nan 8.270 nan 0.000 0.435 24 R N 1.537 121.927 120.500 -0.183 0.000 2.185 24 R HA -0.196 4.143 4.340 -0.000 0.000 0.247 24 R C 0.716 177.049 176.300 0.055 0.000 1.159 24 R CA 1.603 57.611 56.100 -0.154 0.000 0.988 24 R CB -0.358 29.867 30.300 -0.125 0.000 0.871 24 R HN 0.645 nan 8.270 nan 0.000 0.458 25 N N -0.729 117.940 118.700 -0.051 0.000 2.200 25 N HA 0.075 4.815 4.740 -0.000 0.000 0.224 25 N C 0.522 175.885 175.510 -0.246 0.000 1.179 25 N CA -0.102 52.873 53.050 -0.125 0.000 0.877 25 N CB 0.550 38.907 38.487 -0.216 0.000 1.072 25 N HN -0.116 nan 8.380 nan 0.000 0.519 26 S N -0.404 115.083 115.700 -0.356 0.000 2.387 26 S HA 0.045 4.515 4.470 -0.000 0.000 0.226 26 S C -0.253 173.769 174.600 -0.964 0.000 1.026 26 S CA 0.609 58.333 58.200 -0.793 0.000 0.972 26 S CB -0.198 62.317 63.200 -1.140 0.000 0.814 26 S HN 0.595 nan 8.310 nan 0.000 0.477 27 W N 1.749 122.946 121.300 -0.172 0.000 1.890 27 W HA 0.368 5.028 4.660 -0.000 0.000 0.293 27 W C -2.271 174.230 176.519 -0.029 0.000 0.895 27 W CA -1.501 55.730 57.345 -0.191 0.000 1.968 27 W CB 0.673 29.997 29.460 -0.228 0.000 2.198 27 W HN 0.065 nan 8.180 nan 0.000 0.401 28 P HA -0.117 nan 4.420 nan 0.000 0.233 28 P C 1.372 178.767 177.300 0.158 0.000 1.167 28 P CA 1.227 64.401 63.100 0.123 0.000 0.770 28 P CB 0.323 32.043 31.700 0.032 0.000 0.837 29 S N -1.829 113.991 115.700 0.199 0.000 2.558 29 S HA 0.010 4.480 4.470 -0.000 0.000 0.217 29 S C 1.062 175.787 174.600 0.209 0.000 0.975 29 S CA -0.293 58.023 58.200 0.193 0.000 0.912 29 S CB -0.663 62.660 63.200 0.205 0.000 0.776 29 S HN 0.050 nan 8.310 nan 0.000 0.526 30 Q N 1.948 121.897 119.800 0.248 0.000 2.313 30 Q HA 0.512 4.852 4.340 -0.000 0.000 0.266 30 Q C -0.398 175.765 176.000 0.273 0.000 0.989 30 Q CA -0.337 55.607 55.803 0.236 0.000 0.890 30 Q CB 0.390 29.246 28.738 0.197 0.000 1.200 30 Q HN 0.612 nan 8.270 nan 0.000 0.396 31 I N -0.290 120.444 120.570 0.273 0.000 3.067 31 I HA 0.701 4.871 4.170 -0.000 0.000 0.312 31 I C -0.636 175.696 176.117 0.357 0.000 1.073 31 I CA -0.841 60.616 61.300 0.262 0.000 1.016 31 I CB 2.347 40.426 38.000 0.132 0.000 1.227 31 I HN 0.447 nan 8.210 nan 0.000 0.456 32 S N 2.955 118.765 115.700 0.184 0.000 2.437 32 S HA 0.680 5.149 4.470 -0.000 0.000 0.305 32 S C -0.928 173.697 174.600 0.042 0.000 1.109 32 S CA -0.556 57.714 58.200 0.117 0.000 1.099 32 S CB 0.703 63.763 63.200 -0.234 0.000 1.004 32 S HN 0.699 nan 8.310 nan 0.000 0.475 33 L N 5.836 127.060 121.223 0.003 0.000 2.264 33 L HA 0.539 4.879 4.340 -0.000 0.000 0.289 33 L C -0.490 176.422 176.870 0.069 0.000 1.044 33 L CA 0.414 55.269 54.840 0.024 0.000 0.807 33 L CB 1.016 43.068 42.059 -0.011 0.000 1.192 33 L HN 0.742 nan 8.230 nan 0.000 0.425 34 Q N 4.398 124.317 119.800 0.197 0.000 2.387 34 Q HA 0.460 4.800 4.340 -0.000 0.000 0.273 34 Q C -1.617 174.681 176.000 0.498 0.000 1.089 34 Q CA -0.794 55.173 55.803 0.273 0.000 0.824 34 Q CB 2.576 31.411 28.738 0.162 0.000 1.367 34 Q HN 0.643 nan 8.270 nan 0.000 0.443 35 Y N -1.828 118.637 120.300 0.276 0.000 2.549 35 Y HA 0.646 5.196 4.550 -0.000 0.000 0.339 35 Y C -0.663 175.223 175.900 -0.024 0.000 1.053 35 Y CA -1.461 56.666 58.100 0.045 0.000 1.105 35 Y CB 1.125 39.418 38.460 -0.278 0.000 1.258 35 Y HN 0.502 nan 8.280 nan 0.000 0.478 36 R N 1.565 121.832 120.500 -0.389 0.000 2.265 36 R HA 0.430 4.770 4.340 -0.000 0.000 0.314 36 R C -0.796 175.228 176.300 -0.459 0.000 1.053 36 R CA -0.179 55.359 56.100 -0.936 0.000 0.931 36 R CB 0.731 30.346 30.300 -1.142 0.000 1.024 36 R HN 0.829 nan 8.270 nan 0.000 0.457 37 S N 3.561 118.950 115.700 -0.518 0.000 2.532 37 S HA 0.433 4.903 4.470 -0.000 0.000 0.256 37 S C 0.466 174.906 174.600 -0.267 0.000 1.298 37 S CA 0.300 58.324 58.200 -0.294 0.000 1.166 37 S CB 0.524 63.505 63.200 -0.365 0.000 1.022 37 S HN 1.041 nan 8.310 nan 0.000 0.480 38 G N 4.036 112.706 108.800 -0.216 0.000 2.574 38 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.301 38 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.301 38 G C 0.875 175.637 174.900 -0.229 0.000 1.166 38 G CA 0.487 45.480 45.100 -0.178 0.000 0.971 38 G HN 1.087 nan 8.290 nan 0.000 0.542 39 S N 1.020 116.606 115.700 -0.190 0.000 2.556 39 S HA 0.502 4.971 4.470 -0.000 0.000 0.216 39 S C 0.807 175.274 174.600 -0.221 0.000 0.970 39 S CA 0.920 59.010 58.200 -0.183 0.000 0.912 39 S CB 0.138 63.276 63.200 -0.103 0.000 0.790 39 S HN 1.382 nan 8.310 nan 0.000 0.504 40 S N -0.117 115.413 115.700 -0.284 0.000 2.726 40 S HA 0.770 5.240 4.470 -0.000 0.000 0.308 40 S C -1.334 173.017 174.600 -0.414 0.000 1.115 40 S CA -0.968 57.097 58.200 -0.225 0.000 0.965 40 S CB 0.844 63.973 63.200 -0.118 0.000 1.145 40 S HN 0.398 nan 8.310 nan 0.000 0.532 41 W N -0.189 121.011 121.300 -0.166 0.000 2.702 41 W HA 0.734 5.394 4.660 -0.000 0.000 0.331 41 W C -0.288 176.078 176.519 -0.255 0.000 1.049 41 W CA -0.574 56.641 57.345 -0.216 0.000 1.230 41 W CB 2.120 31.502 29.460 -0.132 0.000 1.408 41 W HN 0.983 nan 8.180 nan 0.000 0.492 42 A N 1.724 124.432 122.820 -0.187 0.000 2.371 42 A HA 0.498 4.818 4.320 -0.000 0.000 0.311 42 A C -1.512 176.050 177.584 -0.036 0.000 1.068 42 A CA -0.843 51.079 52.037 -0.192 0.000 0.744 42 A CB 0.704 19.471 19.000 -0.388 0.000 1.239 42 A HN 0.762 nan 8.150 nan 0.000 0.435 43 H N 0.870 119.939 119.070 -0.002 0.000 2.886 43 H HA 0.378 4.934 4.556 -0.000 0.000 0.329 43 H C 0.943 176.392 175.328 0.201 0.000 1.044 43 H CA 1.747 57.831 56.048 0.060 0.000 1.456 43 H CB 1.165 30.901 29.762 -0.044 0.000 1.464 43 H HN 0.606 nan 8.280 nan 0.000 0.573 44 T N 2.812 117.283 114.554 -0.139 0.000 3.057 44 T HA 0.239 4.589 4.350 -0.000 0.000 0.254 44 T C -0.334 174.271 174.700 -0.159 0.000 0.965 44 T CA 0.466 62.592 62.100 0.043 0.000 0.978 44 T CB 0.179 69.210 68.868 0.271 0.000 1.169 44 T HN 0.606 nan 8.240 nan 0.000 0.489 45 c N 0.358 118.718 118.600 -0.400 0.000 3.241 45 c HA 0.829 5.399 4.570 -0.000 0.000 0.312 45 c C 0.891 174.923 174.090 -0.097 0.000 1.350 45 c CA -0.963 55.260 56.329 -0.176 0.000 1.415 45 c CB 1.269 43.708 42.510 -0.117 0.000 1.770 45 c HN 0.587 nan 8.230 nan 0.000 0.466 46 G N -0.225 108.653 108.800 0.130 0.000 2.537 46 G HA2 0.773 4.733 3.960 -0.000 0.000 0.297 46 G HA3 0.773 4.733 3.960 -0.000 0.000 0.297 46 G C -0.226 174.734 174.900 0.100 0.000 1.310 46 G CA 0.230 45.471 45.100 0.235 0.000 1.027 46 G HN 1.429 nan 8.290 nan 0.000 0.505 47 G N -2.548 106.321 108.800 0.114 0.000 2.451 47 G HA2 0.525 4.484 3.960 -0.000 0.000 0.292 47 G HA3 0.525 4.484 3.960 -0.000 0.000 0.292 47 G C -1.408 173.542 174.900 0.083 0.000 1.427 47 G CA -0.366 44.771 45.100 0.062 0.000 0.792 47 G HN 0.704 nan 8.290 nan 0.000 0.498 48 T N 0.509 115.104 114.554 0.067 0.000 2.848 48 T HA 0.475 4.824 4.350 -0.000 0.000 0.285 48 T C -0.644 174.111 174.700 0.092 0.000 0.995 48 T CA -0.376 61.773 62.100 0.082 0.000 0.970 48 T CB 1.708 70.607 68.868 0.053 0.000 0.976 48 T HN 0.605 nan 8.240 nan 0.000 0.441 49 L N 5.532 126.819 121.223 0.106 0.000 2.369 49 L HA 0.410 4.750 4.340 -0.000 0.000 0.279 49 L C 0.871 177.803 176.870 0.103 0.000 1.108 49 L CA 0.267 55.168 54.840 0.102 0.000 0.852 49 L CB -0.134 41.983 42.059 0.096 0.000 1.169 49 L HN 0.778 nan 8.230 nan 0.000 0.452 50 I N 0.928 121.565 120.570 0.112 0.000 4.187 50 I HA 0.392 4.562 4.170 -0.000 0.000 0.326 50 I C 0.411 176.586 176.117 0.096 0.000 1.302 50 I CA -0.195 61.159 61.300 0.090 0.000 1.196 50 I CB -0.027 38.010 38.000 0.061 0.000 1.095 50 I HN 0.411 nan 8.210 nan 0.000 0.411 51 R N 1.043 121.632 120.500 0.149 0.000 2.817 51 R HA 0.378 4.718 4.340 -0.000 0.000 0.268 51 R C 0.033 176.413 176.300 0.133 0.000 1.027 51 R CA -0.625 55.568 56.100 0.156 0.000 0.928 51 R CB 0.921 31.383 30.300 0.269 0.000 1.228 51 R HN 0.052 nan 8.270 nan 0.000 0.469 52 Q N 0.861 120.718 119.800 0.096 0.000 2.291 52 Q HA -0.125 4.215 4.340 -0.000 0.000 0.206 52 Q C 0.652 176.670 176.000 0.031 0.000 0.976 52 Q CA 1.507 57.344 55.803 0.057 0.000 0.875 52 Q CB 0.096 28.858 28.738 0.041 0.000 0.927 52 Q HN 0.431 nan 8.270 nan 0.000 0.450 53 N N -1.749 116.973 118.700 0.036 0.000 2.291 53 N HA 0.030 4.770 4.740 -0.000 0.000 0.244 53 N C -1.316 174.052 175.510 -0.236 0.000 1.216 53 N CA -0.149 52.840 53.050 -0.102 0.000 0.879 53 N CB 0.072 38.464 38.487 -0.159 0.000 1.167 53 N HN 0.058 nan 8.380 nan 0.000 0.515 54 W N 0.206 121.499 121.300 -0.012 0.000 2.957 54 W HA 0.601 5.261 4.660 -0.000 0.000 0.336 54 W C -0.994 175.519 176.519 -0.011 0.000 1.087 54 W CA -0.730 56.603 57.345 -0.020 0.000 1.235 54 W CB 2.005 31.444 29.460 -0.034 0.000 1.399 54 W HN -0.322 nan 8.180 nan 0.000 0.480 55 V N 4.801 124.852 119.914 0.229 0.000 2.604 55 V HA 0.473 4.593 4.120 -0.000 0.000 0.305 55 V C -0.216 175.960 176.094 0.136 0.000 1.043 55 V CA -1.109 61.273 62.300 0.137 0.000 0.888 55 V CB 1.839 33.702 31.823 0.065 0.000 0.995 55 V HN 0.600 nan 8.190 nan 0.000 0.429 56 M N 4.453 124.109 119.600 0.095 0.000 2.300 56 M HA 0.671 5.151 4.480 -0.000 0.000 0.348 56 M C -0.427 175.887 176.300 0.022 0.000 1.151 56 M CA 0.404 55.745 55.300 0.069 0.000 1.046 56 M CB 1.636 34.272 32.600 0.061 0.000 1.647 56 M HN 0.807 nan 8.290 nan 0.000 0.451 57 T N 2.534 117.077 114.554 -0.018 0.000 2.645 57 T HA 0.778 5.128 4.350 -0.000 0.000 0.300 57 T C -1.583 173.027 174.700 -0.149 0.000 1.210 57 T CA -0.386 61.666 62.100 -0.080 0.000 1.034 57 T CB 1.337 70.141 68.868 -0.108 0.000 1.537 57 T HN 0.850 nan 8.240 nan 0.000 0.492 58 A N 0.596 123.272 122.820 -0.241 0.000 2.331 58 A HA 0.709 5.029 4.320 -0.000 0.000 0.283 58 A C 1.491 178.784 177.584 -0.484 0.000 1.142 58 A CA 0.278 52.099 52.037 -0.360 0.000 0.812 58 A CB 0.229 18.965 19.000 -0.441 0.000 1.074 58 A HN 1.207 nan 8.150 nan 0.000 0.497 59 A N 1.346 123.788 122.820 -0.630 0.000 1.972 59 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 59 A C 1.776 178.912 177.584 -0.746 0.000 1.169 59 A CA 1.777 53.341 52.037 -0.788 0.000 0.635 59 A CB -0.965 17.226 19.000 -1.347 0.000 0.810 59 A HN 1.086 nan 8.150 nan 0.000 0.446 60 H N -1.984 116.653 119.070 -0.722 0.000 2.546 60 H HA -0.039 4.517 4.556 -0.000 0.000 0.277 60 H C 1.741 177.014 175.328 -0.092 0.000 1.004 60 H CA 1.255 57.174 56.048 -0.216 0.000 1.231 60 H CB -0.701 29.058 29.762 -0.006 0.000 1.382 60 H HN 0.423 nan 8.280 nan 0.000 0.580 61 c N 1.417 119.700 118.600 -0.528 0.000 2.446 61 c HA 0.001 4.571 4.570 -0.000 0.000 0.279 61 c C 2.285 176.261 174.090 -0.191 0.000 1.366 61 c CA 0.729 56.857 56.329 -0.335 0.000 1.763 61 c CB -0.502 41.785 42.510 -0.371 0.000 1.929 61 c HN 0.643 nan 8.230 nan 0.000 0.509 62 V N -2.681 117.079 119.914 -0.256 0.000 3.043 62 V HA 0.281 4.401 4.120 -0.000 0.000 0.357 62 V C 0.744 176.851 176.094 0.020 0.000 1.372 62 V CA 0.398 62.545 62.300 -0.256 0.000 1.214 62 V CB -0.592 30.951 31.823 -0.465 0.000 1.224 62 V HN 0.189 nan 8.190 nan 0.000 0.507 63 D N 0.969 121.430 120.400 0.101 0.000 2.149 63 D HA -0.001 4.638 4.640 -0.000 0.000 0.201 63 D C 1.385 177.787 176.300 0.169 0.000 0.972 63 D CA 0.840 54.950 54.000 0.183 0.000 0.835 63 D CB 0.167 41.116 40.800 0.248 0.000 0.966 63 D HN 0.345 nan 8.370 nan 0.000 0.476 64 R N 1.285 121.887 120.500 0.170 0.000 2.582 64 R HA 0.112 4.451 4.340 -0.000 0.000 0.271 64 R C 0.012 176.405 176.300 0.156 0.000 1.078 64 R CA 0.057 56.226 56.100 0.115 0.000 1.127 64 R CB 0.542 30.854 30.300 0.020 0.000 1.038 64 R HN 0.105 nan 8.270 nan 0.000 0.500 65 E N 3.894 124.141 120.200 0.079 0.000 1.964 65 E HA 0.166 4.516 4.350 -0.000 0.000 0.264 65 E C -0.353 176.245 176.600 -0.003 0.000 1.120 65 E CA -0.032 56.418 56.400 0.083 0.000 1.061 65 E CB 0.325 30.059 29.700 0.058 0.000 1.190 65 E HN 0.249 nan 8.360 nan 0.000 0.459 66 L N 0.461 121.634 121.223 -0.085 0.000 2.286 66 L HA 0.442 4.782 4.340 -0.000 0.000 0.265 66 L C 0.470 177.101 176.870 -0.398 0.000 1.012 66 L CA -0.969 53.653 54.840 -0.363 0.000 0.818 66 L CB 1.847 43.476 42.059 -0.716 0.000 1.337 66 L HN 0.086 nan 8.230 nan 0.000 0.438 67 T N 1.018 115.384 114.554 -0.312 0.000 2.771 67 T HA 0.501 4.851 4.350 -0.000 0.000 0.291 67 T C -0.679 173.961 174.700 -0.101 0.000 0.954 67 T CA -0.027 62.006 62.100 -0.112 0.000 1.045 67 T CB 0.074 68.919 68.868 -0.040 0.000 0.917 67 T HN 0.087 nan 8.240 nan 0.000 0.484 68 F N 2.889 122.999 119.950 0.266 0.000 2.492 68 F HA 0.638 5.165 4.527 -0.000 0.000 0.327 68 F C 0.775 176.716 175.800 0.236 0.000 1.079 68 F CA -1.167 57.005 58.000 0.287 0.000 0.967 68 F CB 1.580 40.670 39.000 0.149 0.000 1.169 68 F HN 0.441 nan 8.300 nan 0.000 0.472 69 R N 0.595 121.278 120.500 0.306 0.000 2.867 69 R HA 0.907 5.247 4.340 -0.000 0.000 0.268 69 R C -2.261 174.039 176.300 -0.000 0.000 1.014 69 R CA -0.931 55.163 56.100 -0.010 0.000 0.946 69 R CB 1.727 31.738 30.300 -0.481 0.000 1.208 69 R HN 0.433 nan 8.270 nan 0.000 0.477 70 V N 1.826 121.714 119.914 -0.043 0.000 2.513 70 V HA 0.419 4.538 4.120 -0.000 0.000 0.299 70 V C -0.664 175.368 176.094 -0.104 0.000 1.035 70 V CA -0.714 61.561 62.300 -0.042 0.000 0.889 70 V CB 1.936 33.745 31.823 -0.023 0.000 0.988 70 V HN 0.565 nan 8.190 nan 0.000 0.440 71 V N 5.771 125.612 119.914 -0.121 0.000 2.378 71 V HA 0.504 4.624 4.120 -0.000 0.000 0.288 71 V C -0.097 175.910 176.094 -0.146 0.000 1.016 71 V CA -0.625 61.525 62.300 -0.249 0.000 0.840 71 V CB 1.681 33.320 31.823 -0.308 0.000 0.994 71 V HN 0.723 nan 8.190 nan 0.000 0.431 72 V N 1.737 121.560 119.914 -0.151 0.000 2.834 72 V HA 0.986 5.106 4.120 -0.000 0.000 0.313 72 V C 1.093 177.164 176.094 -0.040 0.000 1.060 72 V CA 0.177 62.458 62.300 -0.032 0.000 0.989 72 V CB 1.075 32.894 31.823 -0.007 0.000 1.041 72 V HN 1.488 nan 8.190 nan 0.000 0.459 73 G N 1.076 109.918 108.800 0.070 0.000 2.155 73 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.257 73 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.257 73 G C 0.051 174.992 174.900 0.068 0.000 0.983 73 G CA 0.653 45.805 45.100 0.087 0.000 0.676 73 G HN 1.369 nan 8.290 nan 0.000 0.528 74 E N -0.662 119.610 120.200 0.121 0.000 2.331 74 E HA 0.621 4.971 4.350 -0.000 0.000 0.272 74 E C 0.786 177.646 176.600 0.434 0.000 1.036 74 E CA -0.345 56.150 56.400 0.158 0.000 0.864 74 E CB 0.721 30.419 29.700 -0.003 0.000 1.035 74 E HN 0.454 nan 8.360 nan 0.000 0.408 75 H N 2.576 121.812 119.070 0.276 0.000 1.955 75 H HA 0.310 4.866 4.556 -0.000 0.000 0.196 75 H C -0.476 175.084 175.328 0.387 0.000 0.891 75 H CA -0.024 56.233 56.048 0.348 0.000 1.001 75 H CB 0.424 30.287 29.762 0.168 0.000 1.195 75 H HN 0.418 nan 8.280 nan 0.000 0.384 76 N N 1.635 120.446 118.700 0.185 0.000 2.457 76 N HA 0.083 4.823 4.740 -0.000 0.000 0.250 76 N C 0.778 176.296 175.510 0.012 0.000 0.982 76 N CA -0.033 53.077 53.050 0.099 0.000 0.941 76 N CB 1.024 39.587 38.487 0.126 0.000 1.120 76 N HN 0.429 nan 8.380 nan 0.000 0.505 77 L N 2.542 123.702 121.223 -0.105 0.000 2.187 77 L HA -0.139 4.201 4.340 -0.000 0.000 0.213 77 L C 1.152 177.972 176.870 -0.084 0.000 1.100 77 L CA 0.974 55.683 54.840 -0.218 0.000 0.765 77 L CB -0.114 41.746 42.059 -0.331 0.000 0.904 77 L HN 0.534 nan 8.230 nan 0.000 0.437 78 N N -0.352 118.330 118.700 -0.030 0.000 2.230 78 N HA 0.054 4.794 4.740 -0.000 0.000 0.202 78 N C -0.075 175.444 175.510 0.014 0.000 1.119 78 N CA 0.099 53.147 53.050 -0.003 0.000 0.851 78 N CB 0.748 39.238 38.487 0.005 0.000 0.990 78 N HN 0.553 nan 8.380 nan 0.000 0.497 79 Q N -0.441 119.375 119.800 0.026 0.000 2.462 79 Q HA 0.312 4.652 4.340 -0.000 0.000 0.285 79 Q C -1.486 174.539 176.000 0.041 0.000 1.035 79 Q CA -0.937 54.886 55.803 0.033 0.000 0.799 79 Q CB 1.009 29.769 28.738 0.037 0.000 1.452 79 Q HN -0.215 nan 8.270 nan 0.000 0.404 80 N N 0.706 119.427 118.700 0.035 0.000 2.420 80 N HA 0.090 4.830 4.740 -0.000 0.000 0.262 80 N C -0.465 175.059 175.510 0.024 0.000 1.144 80 N CA 0.277 53.350 53.050 0.037 0.000 0.952 80 N CB 0.606 39.110 38.487 0.029 0.000 1.081 80 N HN 0.683 nan 8.380 nan 0.000 0.480 81 N N 2.417 121.127 118.700 0.018 0.000 2.416 81 N HA 0.128 4.867 4.740 -0.000 0.000 0.177 81 N C 0.772 176.238 175.510 -0.074 0.000 1.036 81 N CA 0.630 53.672 53.050 -0.013 0.000 0.901 81 N CB 0.250 38.735 38.487 -0.003 0.000 0.976 81 N HN 0.746 nan 8.380 nan 0.000 0.444 82 G N 0.070 108.833 108.800 -0.062 0.000 2.136 82 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.242 82 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.242 82 G C 0.715 175.526 174.900 -0.147 0.000 0.989 82 G CA 0.910 45.963 45.100 -0.078 0.000 0.682 82 G HN 0.475 nan 8.290 nan 0.000 0.522 83 T N -2.997 111.442 114.554 -0.191 0.000 3.087 83 T HA 0.465 4.815 4.350 -0.000 0.000 0.283 83 T C 0.290 174.901 174.700 -0.148 0.000 0.956 83 T CA 0.582 62.515 62.100 -0.278 0.000 0.894 83 T CB 0.856 69.325 68.868 -0.666 0.000 1.160 83 T HN 0.318 nan 8.240 nan 0.000 0.532 84 E N 1.797 121.916 120.200 -0.135 0.000 2.313 84 E HA 0.613 4.962 4.350 -0.000 0.000 0.272 84 E C -0.417 176.023 176.600 -0.266 0.000 1.038 84 E CA -0.326 55.928 56.400 -0.243 0.000 0.863 84 E CB 0.829 30.275 29.700 -0.423 0.000 1.060 84 E HN 0.420 nan 8.360 nan 0.000 0.402 85 Q N 1.218 120.802 119.800 -0.359 0.000 2.356 85 Q HA 0.436 4.775 4.340 -0.000 0.000 0.270 85 Q C -1.358 174.379 176.000 -0.439 0.000 1.058 85 Q CA -0.768 54.879 55.803 -0.260 0.000 0.802 85 Q CB 1.715 30.392 28.738 -0.102 0.000 1.303 85 Q HN 0.501 nan 8.270 nan 0.000 0.444 86 Y N 0.494 120.741 120.300 -0.088 0.000 2.341 86 Y HA 0.624 5.174 4.550 -0.000 0.000 0.338 86 Y C -0.414 175.413 175.900 -0.122 0.000 0.965 86 Y CA -0.894 57.120 58.100 -0.143 0.000 1.108 86 Y CB 1.803 40.144 38.460 -0.198 0.000 1.180 86 Y HN 0.344 nan 8.280 nan 0.000 0.458 87 V N 2.738 122.641 119.914 -0.019 0.000 2.888 87 V HA 0.862 4.982 4.120 -0.000 0.000 0.309 87 V C -0.048 176.023 176.094 -0.037 0.000 1.114 87 V CA -0.525 61.760 62.300 -0.026 0.000 0.940 87 V CB 1.912 33.714 31.823 -0.035 0.000 1.021 87 V HN 0.888 nan 8.190 nan 0.000 0.426 88 G N 3.625 112.415 108.800 -0.017 0.000 2.599 88 G HA2 0.506 4.466 3.960 -0.000 0.000 0.264 88 G HA3 0.506 4.466 3.960 -0.000 0.000 0.264 88 G C -0.746 174.159 174.900 0.009 0.000 1.200 88 G CA -0.397 44.711 45.100 0.014 0.000 0.896 88 G HN 0.896 nan 8.290 nan 0.000 0.536 89 V N 0.687 120.632 119.914 0.051 0.000 2.350 89 V HA 0.205 4.325 4.120 -0.000 0.000 0.276 89 V C 1.027 177.129 176.094 0.014 0.000 1.028 89 V CA -0.222 62.092 62.300 0.024 0.000 0.860 89 V CB 1.201 33.075 31.823 0.085 0.000 0.990 89 V HN 0.989 nan 8.190 nan 0.000 0.453 90 Q N 4.309 124.079 119.800 -0.051 0.000 2.339 90 Q HA 0.178 4.518 4.340 -0.000 0.000 0.205 90 Q C 0.650 176.619 176.000 -0.052 0.000 0.925 90 Q CA 0.804 56.575 55.803 -0.052 0.000 0.898 90 Q CB 0.514 29.195 28.738 -0.094 0.000 1.013 90 Q HN 0.661 nan 8.270 nan 0.000 0.504 91 K N 0.415 120.766 120.400 -0.080 0.000 2.561 91 K HA 0.381 4.701 4.320 -0.000 0.000 0.254 91 K C -1.801 174.792 176.600 -0.012 0.000 0.942 91 K CA -0.442 55.821 56.287 -0.039 0.000 0.818 91 K CB 1.430 33.894 32.500 -0.061 0.000 1.306 91 K HN 0.077 nan 8.250 nan 0.000 0.435 92 I N 4.129 124.721 120.570 0.036 0.000 2.362 92 I HA 0.300 4.470 4.170 -0.000 0.000 0.289 92 I C -0.619 175.560 176.117 0.102 0.000 0.994 92 I CA -1.162 60.168 61.300 0.049 0.000 1.158 92 I CB 1.917 39.927 38.000 0.016 0.000 1.315 92 I HN 0.207 nan 8.210 nan 0.000 0.451 93 V N 7.325 127.334 119.914 0.157 0.000 2.293 93 V HA 0.246 4.366 4.120 -0.000 0.000 0.275 93 V C 0.233 176.491 176.094 0.273 0.000 1.021 93 V CA -0.694 61.727 62.300 0.201 0.000 0.815 93 V CB 1.236 33.173 31.823 0.190 0.000 1.025 93 V HN 0.556 nan 8.190 nan 0.000 0.448 94 V N 1.951 122.000 119.914 0.224 0.000 2.997 94 V HA 0.546 4.666 4.120 -0.000 0.000 0.311 94 V C 0.331 176.577 176.094 0.253 0.000 1.066 94 V CA -0.658 61.762 62.300 0.201 0.000 1.039 94 V CB 1.109 32.999 31.823 0.113 0.000 1.081 94 V HN 0.850 nan 8.190 nan 0.000 0.467 95 H N 4.334 123.390 119.070 -0.023 0.000 3.070 95 H HA 0.222 4.778 4.556 -0.000 0.000 0.313 95 H C -1.827 173.515 175.328 0.024 0.000 0.997 95 H CA -0.294 55.592 56.048 -0.270 0.000 1.438 95 H CB 1.195 30.667 29.762 -0.484 0.000 1.455 95 H HN 0.578 nan 8.280 nan 0.000 0.575 96 P HA -0.218 nan 4.420 nan 0.000 0.220 96 P C 0.188 177.658 177.300 0.283 0.000 1.144 96 P CA 1.317 64.460 63.100 0.071 0.000 0.800 96 P CB 0.157 31.841 31.700 -0.027 0.000 0.772 97 Y N -3.209 117.110 120.300 0.031 0.000 2.457 97 Y HA 0.135 4.685 4.550 -0.000 0.000 0.263 97 Y C 0.928 176.778 175.900 -0.084 0.000 1.164 97 Y CA -1.629 56.333 58.100 -0.231 0.000 1.274 97 Y CB -0.938 36.947 38.460 -0.959 0.000 1.097 97 Y HN 0.095 nan 8.280 nan 0.000 0.523 98 W N 2.849 124.223 121.300 0.124 0.000 2.308 98 W HA 0.075 4.734 4.660 -0.000 0.000 0.324 98 W C -0.670 175.893 176.519 0.074 0.000 1.387 98 W CA 0.320 57.742 57.345 0.128 0.000 1.250 98 W CB 0.304 29.831 29.460 0.111 0.000 1.257 98 W HN 0.108 nan 8.180 nan 0.000 0.554 99 N N 4.198 122.314 118.700 -0.974 0.000 2.483 99 N HA 0.067 4.807 4.740 -0.000 0.000 0.267 99 N C 0.780 175.465 175.510 -1.375 0.000 0.998 99 N CA -0.295 52.197 53.050 -0.930 0.000 0.918 99 N CB 1.357 39.566 38.487 -0.463 0.000 1.215 99 N HN 0.317 nan 8.380 nan 0.000 0.500 100 T N 1.458 115.406 114.554 -1.010 0.000 2.665 100 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 100 T C 0.621 175.140 174.700 -0.302 0.000 1.035 100 T CA 1.260 63.081 62.100 -0.465 0.000 1.151 100 T CB -0.102 68.696 68.868 -0.117 0.000 0.862 100 T HN 0.584 nan 8.240 nan 0.000 0.438 101 D N 0.824 121.056 120.400 -0.280 0.000 2.363 101 D HA 0.028 4.668 4.640 -0.000 0.000 0.226 101 D C 0.342 176.515 176.300 -0.213 0.000 1.020 101 D CA 0.569 54.454 54.000 -0.192 0.000 0.892 101 D CB 0.050 40.762 40.800 -0.148 0.000 0.900 101 D HN 0.301 nan 8.370 nan 0.000 0.531 102 D N 0.634 120.854 120.400 -0.300 0.000 2.468 102 D HA 0.019 4.659 4.640 -0.000 0.000 0.272 102 D C 0.889 177.037 176.300 -0.254 0.000 1.221 102 D CA -0.350 53.504 54.000 -0.245 0.000 0.860 102 D CB 1.004 41.684 40.800 -0.201 0.000 1.190 102 D HN -0.231 nan 8.370 nan 0.000 0.509 103 V N 2.456 122.251 119.914 -0.199 0.000 2.759 103 V HA -0.107 4.013 4.120 -0.000 0.000 0.256 103 V C 2.033 178.059 176.094 -0.114 0.000 1.080 103 V CA 2.300 64.591 62.300 -0.016 0.000 1.101 103 V CB -0.096 31.703 31.823 -0.039 0.000 0.698 103 V HN 0.495 nan 8.190 nan 0.000 0.477 104 A N -0.266 122.384 122.820 -0.282 0.000 2.121 104 A HA 0.110 4.430 4.320 -0.000 0.000 0.218 104 A C 2.295 179.842 177.584 -0.061 0.000 1.154 104 A CA 1.507 53.414 52.037 -0.218 0.000 0.679 104 A CB -0.620 18.245 19.000 -0.226 0.000 0.795 104 A HN 0.816 nan 8.150 nan 0.000 0.458 105 A N -1.342 121.447 122.820 -0.051 0.000 2.119 105 A HA 0.434 4.754 4.320 -0.000 0.000 0.217 105 A C 1.593 179.172 177.584 -0.008 0.000 1.153 105 A CA 1.497 53.530 52.037 -0.007 0.000 0.692 105 A CB -0.902 18.101 19.000 0.005 0.000 0.799 105 A HN 2.053 nan 8.150 nan 0.000 0.458 106 G N -2.383 106.437 108.800 0.034 0.000 2.548 106 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.208 106 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.208 106 G C 0.099 175.083 174.900 0.140 0.000 1.308 106 G CA -0.126 44.939 45.100 -0.058 0.000 0.924 106 G HN 1.139 nan 8.290 nan 0.000 0.540 107 Y N -1.590 118.790 120.300 0.133 0.000 3.825 107 Y HA -0.154 4.396 4.550 -0.000 0.000 0.221 107 Y C 0.845 176.740 175.900 -0.010 0.000 1.195 107 Y CA 1.052 59.133 58.100 -0.032 0.000 1.699 107 Y CB -1.683 36.774 38.460 -0.005 0.000 1.531 107 Y HN 0.747 nan 8.280 nan 0.000 0.640 108 D N 1.632 122.027 120.400 -0.009 0.000 2.558 108 D HA 0.478 5.118 4.640 -0.000 0.000 0.221 108 D C -0.165 175.903 176.300 -0.387 0.000 1.143 108 D CA 0.239 54.053 54.000 -0.310 0.000 1.010 108 D CB -0.268 40.456 40.800 -0.126 0.000 1.068 108 D HN 0.473 nan 8.370 nan 0.000 0.511 109 I N 0.831 121.149 120.570 -0.420 0.000 2.775 109 I HA 0.665 4.835 4.170 -0.000 0.000 0.295 109 I C -1.884 174.120 176.117 -0.189 0.000 1.287 109 I CA -0.582 60.515 61.300 -0.339 0.000 1.029 109 I CB 1.766 39.456 38.000 -0.518 0.000 1.282 109 I HN 0.227 nan 8.210 nan 0.000 0.426 110 A N 7.293 130.088 122.820 -0.042 0.000 2.549 110 A HA 0.795 5.115 4.320 -0.000 0.000 0.297 110 A C -2.043 175.641 177.584 0.166 0.000 1.061 110 A CA -0.552 51.546 52.037 0.102 0.000 0.690 110 A CB 1.679 20.642 19.000 -0.062 0.000 1.287 110 A HN 0.617 nan 8.150 nan 0.000 0.402 111 L N 1.700 123.072 121.223 0.247 0.000 2.329 111 L HA 0.614 4.954 4.340 -0.000 0.000 0.279 111 L C -1.001 176.030 176.870 0.268 0.000 1.014 111 L CA -0.590 54.394 54.840 0.239 0.000 0.814 111 L CB 1.641 43.782 42.059 0.137 0.000 1.257 111 L HN 0.600 nan 8.230 nan 0.000 0.424 112 L N 3.824 125.196 121.223 0.248 0.000 2.343 112 L HA 0.547 4.887 4.340 -0.000 0.000 0.278 112 L C -0.343 176.458 176.870 -0.114 0.000 0.996 112 L CA -0.745 54.133 54.840 0.063 0.000 0.831 112 L CB 1.603 43.651 42.059 -0.018 0.000 1.232 112 L HN 0.657 nan 8.230 nan 0.000 0.413 113 R N 3.541 123.756 120.500 -0.475 0.000 2.312 113 R HA 0.677 5.017 4.340 -0.000 0.000 0.311 113 R C -0.841 175.191 176.300 -0.445 0.000 1.004 113 R CA -0.773 54.782 56.100 -0.908 0.000 0.902 113 R CB 1.113 30.481 30.300 -1.553 0.000 1.073 113 R HN 0.484 nan 8.270 nan 0.000 0.457 114 L N 2.586 123.577 121.223 -0.387 0.000 2.397 114 L HA 0.201 4.541 4.340 -0.000 0.000 0.271 114 L C 1.557 178.317 176.870 -0.184 0.000 1.148 114 L CA -0.326 54.389 54.840 -0.207 0.000 0.825 114 L CB 1.152 43.120 42.059 -0.151 0.000 1.117 114 L HN 0.951 nan 8.230 nan 0.000 0.456 115 A N 2.429 125.184 122.820 -0.108 0.000 2.019 115 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 115 A C 0.704 178.246 177.584 -0.070 0.000 1.164 115 A CA 1.310 53.301 52.037 -0.077 0.000 0.644 115 A CB -0.136 18.842 19.000 -0.036 0.000 0.805 115 A HN 0.785 nan 8.150 nan 0.000 0.449 116 Q N -1.586 118.173 119.800 -0.068 0.000 2.416 116 Q HA 0.521 4.861 4.340 -0.000 0.000 0.281 116 Q C -0.782 175.186 176.000 -0.054 0.000 1.067 116 Q CA -0.316 55.457 55.803 -0.050 0.000 0.809 116 Q CB 1.920 30.641 28.738 -0.027 0.000 1.418 116 Q HN 0.135 nan 8.270 nan 0.000 0.411 117 S N 0.704 116.381 115.700 -0.039 0.000 2.533 117 S HA 0.335 4.804 4.470 -0.000 0.000 0.282 117 S C 0.100 174.693 174.600 -0.012 0.000 1.304 117 S CA -0.623 57.563 58.200 -0.024 0.000 1.063 117 S CB 0.102 63.297 63.200 -0.008 0.000 0.881 117 S HN 0.430 nan 8.310 nan 0.000 0.493 118 V N 2.413 122.324 119.914 -0.005 0.000 3.083 118 V HA 0.534 4.653 4.120 -0.000 0.000 0.306 118 V C 0.446 176.547 176.094 0.012 0.000 1.077 118 V CA -0.721 61.579 62.300 0.001 0.000 1.073 118 V CB 0.726 32.549 31.823 0.000 0.000 1.081 118 V HN 0.674 nan 8.190 nan 0.000 0.474 119 T N 4.243 118.806 114.554 0.015 0.000 2.817 119 T HA 0.534 4.884 4.350 -0.000 0.000 0.293 119 T C -0.087 174.630 174.700 0.030 0.000 0.964 119 T CA -0.161 61.951 62.100 0.021 0.000 1.085 119 T CB 0.437 69.318 68.868 0.022 0.000 0.921 119 T HN 0.557 nan 8.240 nan 0.000 0.502 120 L N 4.795 126.035 121.223 0.028 0.000 2.312 120 L HA 0.532 4.872 4.340 -0.000 0.000 0.281 120 L C 0.473 177.358 176.870 0.025 0.000 1.070 120 L CA -0.633 54.225 54.840 0.029 0.000 0.805 120 L CB 0.615 42.689 42.059 0.024 0.000 1.174 120 L HN 0.796 nan 8.230 nan 0.000 0.434 121 N N -0.871 117.843 118.700 0.023 0.000 3.526 121 N HA 0.106 4.845 4.740 -0.000 0.000 0.328 121 N C 0.090 175.560 175.510 -0.068 0.000 1.601 121 N CA -0.222 52.830 53.050 0.003 0.000 0.834 121 N CB 0.425 38.947 38.487 0.059 0.000 1.983 121 N HN 0.286 nan 8.380 nan 0.000 0.579 122 S N -2.079 113.498 115.700 -0.205 0.000 2.607 122 S HA 0.063 4.533 4.470 -0.000 0.000 0.224 122 S C 0.082 174.369 174.600 -0.522 0.000 0.969 122 S CA 0.256 58.232 58.200 -0.373 0.000 0.927 122 S CB -0.817 62.101 63.200 -0.470 0.000 0.772 122 S HN 0.535 nan 8.310 nan 0.000 0.533 123 Y N 0.606 120.902 120.300 -0.007 0.000 2.444 123 Y HA 0.493 5.042 4.550 -0.000 0.000 0.249 123 Y C 0.206 176.122 175.900 0.027 0.000 1.134 123 Y CA -0.585 57.520 58.100 0.008 0.000 1.261 123 Y CB 0.713 39.178 38.460 0.010 0.000 1.143 123 Y HN 0.146 nan 8.280 nan 0.000 0.523 124 V N 1.904 121.886 119.914 0.112 0.000 2.445 124 V HA 0.420 4.540 4.120 -0.000 0.000 0.283 124 V C -0.711 175.417 176.094 0.056 0.000 1.014 124 V CA -0.770 61.585 62.300 0.091 0.000 0.852 124 V CB 1.245 33.115 31.823 0.080 0.000 1.021 124 V HN -0.016 nan 8.190 nan 0.000 0.435 125 Q N 3.005 122.843 119.800 0.063 0.000 2.495 125 Q HA 0.646 4.986 4.340 -0.000 0.000 0.287 125 Q C -0.905 175.140 176.000 0.075 0.000 1.078 125 Q CA -0.811 55.023 55.803 0.053 0.000 0.793 125 Q CB 3.314 32.073 28.738 0.035 0.000 1.459 125 Q HN 0.600 nan 8.270 nan 0.000 0.422 126 L N 0.652 121.916 121.223 0.069 0.000 2.397 126 L HA 0.441 4.781 4.340 -0.000 0.000 0.271 126 L C 1.004 177.932 176.870 0.096 0.000 1.148 126 L CA -0.487 54.401 54.840 0.080 0.000 0.825 126 L CB 0.419 42.517 42.059 0.065 0.000 1.117 126 L HN 0.641 nan 8.230 nan 0.000 0.456 127 G N 1.857 110.722 108.800 0.110 0.000 2.467 127 G HA2 0.410 4.370 3.960 -0.000 0.000 0.257 127 G HA3 0.410 4.370 3.960 -0.000 0.000 0.257 127 G C -0.422 174.540 174.900 0.102 0.000 1.227 127 G CA -0.415 44.764 45.100 0.132 0.000 0.835 127 G HN 0.335 nan 8.290 nan 0.000 0.556 128 V N 3.102 123.088 119.914 0.120 0.000 2.383 128 V HA 0.262 4.382 4.120 -0.000 0.000 0.275 128 V C 0.516 176.648 176.094 0.064 0.000 1.036 128 V CA -0.406 61.947 62.300 0.089 0.000 0.889 128 V CB 0.845 32.734 31.823 0.112 0.000 0.985 128 V HN 0.475 nan 8.190 nan 0.000 0.459 129 L N 6.909 128.145 121.223 0.021 0.000 2.379 129 L HA 0.491 4.831 4.340 -0.000 0.000 0.269 129 L C -2.014 174.812 176.870 -0.073 0.000 1.084 129 L CA -1.748 53.076 54.840 -0.027 0.000 0.802 129 L CB 1.285 43.332 42.059 -0.020 0.000 1.175 129 L HN 0.443 nan 8.230 nan 0.000 0.448 130 P HA 0.194 nan 4.420 nan 0.000 0.272 130 P C -0.808 176.434 177.300 -0.096 0.000 1.230 130 P CA -0.548 62.427 63.100 -0.209 0.000 0.788 130 P CB 0.465 31.853 31.700 -0.520 0.000 0.949 131 R N 0.623 121.093 120.500 -0.051 0.000 2.679 131 R HA 0.364 4.703 4.340 -0.000 0.000 0.268 131 R C 0.359 176.640 176.300 -0.031 0.000 1.044 131 R CA -0.320 55.764 56.100 -0.028 0.000 1.105 131 R CB 0.048 30.342 30.300 -0.010 0.000 0.989 131 R HN 0.561 nan 8.270 nan 0.000 0.447 132 A N 1.742 124.549 122.820 -0.022 0.000 2.580 132 A HA 0.278 4.598 4.320 -0.000 0.000 0.244 132 A C 1.409 178.980 177.584 -0.022 0.000 1.045 132 A CA 0.899 52.924 52.037 -0.021 0.000 0.761 132 A CB -0.552 18.438 19.000 -0.017 0.000 0.962 132 A HN 0.960 nan 8.150 nan 0.000 0.512 133 G N 2.157 110.940 108.800 -0.028 0.000 2.225 133 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.254 133 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.254 133 G C 0.519 175.413 174.900 -0.010 0.000 0.988 133 G CA 0.504 45.588 45.100 -0.027 0.000 0.625 133 G HN 1.328 nan 8.290 nan 0.000 0.527 134 T N 2.529 117.085 114.554 0.003 0.000 2.908 134 T HA 0.454 4.803 4.350 -0.000 0.000 0.301 134 T C 0.394 175.130 174.700 0.059 0.000 1.019 134 T CA 0.448 62.570 62.100 0.037 0.000 1.152 134 T CB 1.145 70.052 68.868 0.065 0.000 0.966 134 T HN 0.265 nan 8.240 nan 0.000 0.540 135 I N 3.665 124.265 120.570 0.051 0.000 2.465 135 I HA 0.377 4.547 4.170 -0.000 0.000 0.291 135 I C 0.209 176.347 176.117 0.035 0.000 1.014 135 I CA -0.848 60.478 61.300 0.044 0.000 1.093 135 I CB 1.627 39.637 38.000 0.017 0.000 1.267 135 I HN 0.505 nan 8.210 nan 0.000 0.431 136 L N 4.087 125.316 121.223 0.011 0.000 2.399 136 L HA 0.519 4.858 4.340 -0.000 0.000 0.266 136 L C 0.910 177.761 176.870 -0.030 0.000 1.114 136 L CA -0.586 54.230 54.840 -0.040 0.000 0.804 136 L CB 1.198 43.184 42.059 -0.122 0.000 1.146 136 L HN 0.703 nan 8.230 nan 0.000 0.451 137 A N 2.175 124.975 122.820 -0.034 0.000 2.466 137 A HA 0.038 4.357 4.320 -0.000 0.000 0.238 137 A C 0.106 177.669 177.584 -0.034 0.000 1.074 137 A CA -0.208 51.814 52.037 -0.025 0.000 0.774 137 A CB -0.110 18.877 19.000 -0.022 0.000 1.015 137 A HN 0.799 nan 8.150 nan 0.000 0.498 138 N N 0.561 119.243 118.700 -0.029 0.000 2.454 138 N HA 0.000 4.740 4.740 -0.000 0.000 0.254 138 N C 0.209 175.697 175.510 -0.038 0.000 1.228 138 N CA 1.092 54.119 53.050 -0.038 0.000 0.900 138 N CB -0.142 38.322 38.487 -0.039 0.000 1.089 138 N HN 0.689 nan 8.380 nan 0.000 0.449 139 N N 0.178 118.848 118.700 -0.049 0.000 2.740 139 N HA -0.209 4.531 4.740 -0.000 0.000 0.248 139 N C -1.306 174.177 175.510 -0.045 0.000 1.062 139 N CA 0.889 53.911 53.050 -0.048 0.000 0.704 139 N CB -0.942 37.534 38.487 -0.019 0.000 0.968 139 N HN 0.405 nan 8.380 nan 0.000 0.547 140 S N 0.869 116.527 115.700 -0.070 0.000 2.580 140 S HA 0.336 4.806 4.470 -0.000 0.000 0.274 140 S C -2.107 172.445 174.600 -0.079 0.000 1.329 140 S CA -0.805 57.355 58.200 -0.066 0.000 1.036 140 S CB 1.073 64.212 63.200 -0.102 0.000 0.919 140 S HN 0.149 nan 8.310 nan 0.000 0.515 141 P HA 0.337 nan 4.420 nan 0.000 0.281 141 P C -1.036 176.307 177.300 0.071 0.000 1.286 141 P CA -0.188 62.978 63.100 0.110 0.000 0.772 141 P CB -0.051 31.831 31.700 0.303 0.000 0.862 142 c N 3.929 122.457 118.600 -0.121 0.000 3.090 142 c HA 0.567 5.137 4.570 -0.000 0.000 0.305 142 c C -0.850 173.101 174.090 -0.233 0.000 1.292 142 c CA -0.450 55.855 56.329 -0.039 0.000 1.482 142 c CB 1.474 43.876 42.510 -0.180 0.000 1.897 142 c HN 0.499 nan 8.230 nan 0.000 0.469 143 Y N 0.978 121.295 120.300 0.029 0.000 2.391 143 Y HA 0.666 5.216 4.550 -0.000 0.000 0.341 143 Y C 0.040 175.835 175.900 -0.176 0.000 0.965 143 Y CA -0.511 57.557 58.100 -0.052 0.000 1.067 143 Y CB 1.360 39.736 38.460 -0.140 0.000 1.199 143 Y HN 0.645 nan 8.280 nan 0.000 0.450 144 I N 3.596 124.151 120.570 -0.024 0.000 2.428 144 I HA 0.562 4.732 4.170 -0.000 0.000 0.296 144 I C -0.478 175.569 176.117 -0.116 0.000 0.985 144 I CA -0.203 61.073 61.300 -0.040 0.000 1.260 144 I CB 1.065 39.117 38.000 0.088 0.000 1.389 144 I HN 0.770 nan 8.210 nan 0.000 0.484 145 T N 2.810 117.255 114.554 -0.182 0.000 2.893 145 T HA 0.935 5.285 4.350 -0.000 0.000 0.291 145 T C -0.359 174.228 174.700 -0.187 0.000 1.028 145 T CA -0.551 61.390 62.100 -0.266 0.000 0.995 145 T CB 1.835 70.425 68.868 -0.463 0.000 1.051 145 T HN 1.038 nan 8.240 nan 0.000 0.470 146 G N 0.161 108.797 108.800 -0.273 0.000 2.322 146 G HA2 0.382 4.342 3.960 -0.000 0.000 0.295 146 G HA3 0.382 4.342 3.960 -0.000 0.000 0.295 146 G C -1.078 173.626 174.900 -0.327 0.000 1.369 146 G CA -0.872 44.092 45.100 -0.226 0.000 0.821 146 G HN 0.672 nan 8.290 nan 0.000 0.536 147 W N 1.070 122.328 121.300 -0.069 0.000 3.223 147 W HA 0.364 5.024 4.660 -0.001 0.000 0.389 147 W C 1.173 177.632 176.519 -0.101 0.000 1.118 147 W CA -0.129 57.102 57.345 -0.190 0.000 1.902 147 W CB 0.722 29.876 29.460 -0.510 0.000 1.094 147 W HN 0.804 nan 8.180 nan 0.000 0.666 148 G N 1.024 109.941 108.800 0.194 0.000 2.683 148 G HA2 0.219 4.179 3.960 -0.000 0.000 0.260 148 G HA3 0.219 4.179 3.960 -0.000 0.000 0.260 148 G C -0.342 174.633 174.900 0.124 0.000 1.238 148 G CA -0.591 44.619 45.100 0.184 0.000 0.934 148 G HN -0.132 nan 8.290 nan 0.000 0.534 149 L N -0.006 121.287 121.223 0.118 0.000 2.615 149 L HA 0.057 4.397 4.340 -0.000 0.000 0.284 149 L C 2.249 179.161 176.870 0.070 0.000 1.237 149 L CA 1.225 56.119 54.840 0.091 0.000 0.905 149 L CB 0.819 42.930 42.059 0.087 0.000 1.149 149 L HN 0.741 nan 8.230 nan 0.000 0.499 150 T N 0.413 115.004 114.554 0.061 0.000 3.100 150 T HA 0.221 4.570 4.350 -0.000 0.000 0.253 150 T C 0.807 175.533 174.700 0.045 0.000 1.118 150 T CA -0.029 62.100 62.100 0.050 0.000 1.058 150 T CB 0.105 69.000 68.868 0.046 0.000 0.953 150 T HN 0.400 nan 8.240 nan 0.000 0.515 151 R N 0.402 120.930 120.500 0.046 0.000 2.774 151 R HA 0.418 4.758 4.340 -0.000 0.000 0.272 151 R C -0.981 175.345 176.300 0.044 0.000 1.000 151 R CA -0.613 55.511 56.100 0.041 0.000 0.906 151 R CB 1.193 31.515 30.300 0.036 0.000 1.227 151 R HN 0.088 nan 8.270 nan 0.000 0.468 152 T N 2.966 117.543 114.554 0.039 0.000 2.867 152 T HA 0.010 4.360 4.350 -0.000 0.000 0.297 152 T C 0.603 175.327 174.700 0.039 0.000 0.989 152 T CA 0.310 62.434 62.100 0.040 0.000 1.159 152 T CB -0.117 68.770 68.868 0.032 0.000 0.928 152 T HN 0.485 nan 8.240 nan 0.000 0.538 153 N N 1.001 119.728 118.700 0.045 0.000 2.714 153 N HA -0.146 4.594 4.740 -0.000 0.000 0.250 153 N C 0.629 176.166 175.510 0.044 0.000 1.117 153 N CA 1.095 54.172 53.050 0.044 0.000 0.719 153 N CB -1.209 37.299 38.487 0.035 0.000 1.081 153 N HN 0.822 nan 8.380 nan 0.000 0.557 154 G N -0.278 108.552 108.800 0.049 0.000 2.882 154 G HA2 0.511 4.470 3.960 -0.000 0.000 0.164 154 G HA3 0.511 4.470 3.960 -0.000 0.000 0.164 154 G C 0.113 175.047 174.900 0.057 0.000 1.429 154 G CA 0.120 45.249 45.100 0.049 0.000 1.059 154 G HN 0.349 nan 8.290 nan 0.000 0.581 155 Q N -1.372 118.464 119.800 0.059 0.000 2.528 155 Q HA 0.614 4.954 4.340 -0.000 0.000 0.289 155 Q C -0.923 175.124 176.000 0.077 0.000 1.091 155 Q CA -0.924 54.920 55.803 0.068 0.000 0.797 155 Q CB 1.634 30.407 28.738 0.058 0.000 1.466 155 Q HN 0.355 nan 8.270 nan 0.000 0.436 156 L N 1.318 122.595 121.223 0.089 0.000 2.483 156 L HA 0.353 4.693 4.340 -0.000 0.000 0.275 156 L C 0.359 177.281 176.870 0.088 0.000 1.220 156 L CA -0.265 54.636 54.840 0.101 0.000 0.833 156 L CB 0.451 42.572 42.059 0.103 0.000 1.102 156 L HN 0.829 nan 8.230 nan 0.000 0.490 157 A N 2.308 125.191 122.820 0.105 0.000 2.371 157 A HA 0.213 4.533 4.320 -0.000 0.000 0.257 157 A C 0.725 178.398 177.584 0.149 0.000 1.089 157 A CA -0.258 51.842 52.037 0.104 0.000 0.794 157 A CB 0.644 19.692 19.000 0.080 0.000 1.029 157 A HN 0.907 nan 8.150 nan 0.000 0.488 158 Q N -0.046 119.821 119.800 0.111 0.000 2.163 158 Q HA 0.003 4.343 4.340 -0.000 0.000 0.198 158 Q C 0.601 176.701 176.000 0.167 0.000 0.954 158 Q CA 1.392 57.256 55.803 0.102 0.000 0.851 158 Q CB -0.044 28.731 28.738 0.062 0.000 0.928 158 Q HN 0.924 nan 8.270 nan 0.000 0.459 159 T N -1.477 113.144 114.554 0.112 0.000 2.895 159 T HA 0.428 4.778 4.350 -0.000 0.000 0.283 159 T C -0.241 174.349 174.700 -0.182 0.000 1.014 159 T CA -0.970 61.112 62.100 -0.030 0.000 1.037 159 T CB 1.491 70.313 68.868 -0.077 0.000 1.006 159 T HN 0.002 nan 8.240 nan 0.000 0.468 160 L N 2.998 123.913 121.223 -0.513 0.000 2.628 160 L HA 0.172 4.512 4.340 -0.000 0.000 0.274 160 L C 0.156 176.802 176.870 -0.373 0.000 1.209 160 L CA 0.824 55.164 54.840 -0.833 0.000 0.930 160 L CB -0.224 41.401 42.059 -0.722 0.000 1.183 160 L HN 0.638 nan 8.230 nan 0.000 0.492 161 Q N 4.757 124.354 119.800 -0.338 0.000 2.215 161 Q HA 0.486 4.826 4.340 -0.000 0.000 0.256 161 Q C -0.926 175.008 176.000 -0.109 0.000 0.972 161 Q CA -0.576 55.147 55.803 -0.133 0.000 0.889 161 Q CB 1.947 30.637 28.738 -0.081 0.000 1.281 161 Q HN 0.768 nan 8.270 nan 0.000 0.456 162 Q N -1.025 118.778 119.800 0.004 0.000 2.456 162 Q HA 0.893 5.233 4.340 -0.000 0.000 0.283 162 Q C -1.745 174.338 176.000 0.139 0.000 1.084 162 Q CA -1.183 54.645 55.803 0.042 0.000 0.801 162 Q CB 2.288 31.111 28.738 0.142 0.000 1.434 162 Q HN 0.558 nan 8.270 nan 0.000 0.419 163 A N 1.172 124.101 122.820 0.181 0.000 2.547 163 A HA 0.472 4.792 4.320 -0.000 0.000 0.297 163 A C -2.190 175.452 177.584 0.096 0.000 1.056 163 A CA -0.659 51.480 52.037 0.169 0.000 0.688 163 A CB 1.262 20.311 19.000 0.081 0.000 1.282 163 A HN 0.691 nan 8.150 nan 0.000 0.400 164 Y N 1.960 122.175 120.300 -0.142 0.000 2.436 164 Y HA 0.524 5.074 4.550 -0.000 0.000 0.336 164 Y C -0.878 174.865 175.900 -0.262 0.000 1.049 164 Y CA -0.344 57.447 58.100 -0.515 0.000 1.294 164 Y CB 0.663 38.897 38.460 -0.376 0.000 1.179 164 Y HN 0.478 nan 8.280 nan 0.000 0.520 165 L N 10.423 131.230 121.223 -0.693 0.000 2.454 165 L HA 0.438 4.777 4.340 -0.000 0.000 0.258 165 L C -2.387 174.144 176.870 -0.565 0.000 1.025 165 L CA -2.121 52.444 54.840 -0.458 0.000 0.901 165 L CB 1.393 43.340 42.059 -0.187 0.000 1.210 165 L HN 0.523 nan 8.230 nan 0.000 0.457 166 P HA 0.114 nan 4.420 nan 0.000 0.268 166 P C -0.215 176.956 177.300 -0.214 0.000 1.205 166 P CA -0.189 62.661 63.100 -0.417 0.000 0.771 166 P CB 0.502 32.006 31.700 -0.326 0.000 0.858 167 T N -0.239 114.214 114.554 -0.169 0.000 2.900 167 T HA 0.260 4.610 4.350 -0.000 0.000 0.307 167 T C 0.172 174.829 174.700 -0.072 0.000 1.065 167 T CA -0.493 61.541 62.100 -0.111 0.000 1.105 167 T CB 0.183 68.984 68.868 -0.112 0.000 0.979 167 T HN 0.167 nan 8.240 nan 0.000 0.544 168 V N 4.009 123.896 119.914 -0.046 0.000 2.409 168 V HA 0.338 4.457 4.120 -0.000 0.000 0.291 168 V C 0.132 176.185 176.094 -0.068 0.000 1.020 168 V CA -1.052 61.203 62.300 -0.075 0.000 0.848 168 V CB 1.138 32.919 31.823 -0.070 0.000 0.990 168 V HN 1.145 nan 8.190 nan 0.000 0.430 169 D N 2.923 123.278 120.400 -0.076 0.000 2.371 169 D HA -0.033 4.606 4.640 -0.000 0.000 0.242 169 D C 1.034 177.325 176.300 -0.015 0.000 1.218 169 D CA -0.271 53.715 54.000 -0.023 0.000 0.945 169 D CB 0.629 41.419 40.800 -0.016 0.000 1.137 169 D HN 0.442 nan 8.370 nan 0.000 0.464 170 Y N 0.640 120.911 120.300 -0.049 0.000 2.128 170 Y HA -0.166 4.384 4.550 -0.000 0.000 0.284 170 Y C 2.446 178.323 175.900 -0.039 0.000 1.154 170 Y CA 2.555 60.633 58.100 -0.035 0.000 1.149 170 Y CB -0.761 37.685 38.460 -0.023 0.000 0.976 170 Y HN 0.477 nan 8.280 nan 0.000 0.505 171 A N 0.305 123.001 122.820 -0.206 0.000 1.908 171 A HA -0.192 4.127 4.320 -0.000 0.000 0.218 171 A C 2.330 179.751 177.584 -0.270 0.000 1.181 171 A CA 2.205 54.089 52.037 -0.254 0.000 0.627 171 A CB -1.072 17.878 19.000 -0.083 0.000 0.818 171 A HN 0.595 nan 8.150 nan 0.000 0.445 172 I N -1.736 118.675 120.570 -0.266 0.000 2.400 172 I HA -0.173 3.996 4.170 -0.000 0.000 0.248 172 I C 2.538 178.360 176.117 -0.490 0.000 1.109 172 I CA 0.808 61.885 61.300 -0.372 0.000 1.425 172 I CB -0.295 37.452 38.000 -0.422 0.000 1.094 172 I HN 0.478 nan 8.210 nan 0.000 0.425 173 c N 0.873 119.249 118.600 -0.372 0.000 2.446 173 c HA -0.051 4.519 4.570 -0.000 0.000 0.279 173 c C 2.897 176.978 174.090 -0.014 0.000 1.366 173 c CA 1.307 57.537 56.329 -0.165 0.000 1.763 173 c CB -1.094 41.404 42.510 -0.019 0.000 1.929 173 c HN 0.602 nan 8.230 nan 0.000 0.509 174 S N 0.211 115.777 115.700 -0.222 0.000 2.634 174 S HA 0.128 4.598 4.470 -0.000 0.000 0.221 174 S C 0.556 175.101 174.600 -0.093 0.000 0.952 174 S CA 0.386 58.476 58.200 -0.183 0.000 0.930 174 S CB -0.510 62.358 63.200 -0.553 0.000 0.780 174 S HN 0.727 nan 8.310 nan 0.000 0.498 175 S N 1.065 116.734 115.700 -0.051 0.000 2.617 175 S HA 0.404 4.874 4.470 -0.000 0.000 0.269 175 S C 1.288 175.951 174.600 0.105 0.000 1.292 175 S CA 0.021 58.231 58.200 0.017 0.000 1.010 175 S CB 1.316 64.531 63.200 0.025 0.000 0.944 175 S HN 0.361 nan 8.310 nan 0.000 0.536 176 S N 2.015 117.758 115.700 0.072 0.000 2.381 176 S HA -0.217 4.253 4.470 -0.000 0.000 0.230 176 S C 1.921 176.549 174.600 0.047 0.000 1.052 176 S CA 2.337 60.571 58.200 0.056 0.000 1.068 176 S CB -1.490 61.729 63.200 0.032 0.000 0.918 176 S HN 1.159 nan 8.310 nan 0.000 0.448 177 S N -0.914 114.825 115.700 0.066 0.000 2.481 177 S HA 0.110 4.580 4.470 -0.000 0.000 0.231 177 S C 1.128 175.610 174.600 -0.197 0.000 0.996 177 S CA 0.388 58.559 58.200 -0.048 0.000 0.942 177 S CB -0.488 62.684 63.200 -0.046 0.000 0.768 177 S HN 0.690 nan 8.310 nan 0.000 0.520 178 Y N -0.797 119.462 120.300 -0.068 0.000 2.776 178 Y HA 0.416 4.966 4.550 -0.000 0.000 0.151 178 Y C 1.517 177.346 175.900 -0.118 0.000 0.896 178 Y CA -0.562 57.475 58.100 -0.106 0.000 1.592 178 Y CB -0.509 37.949 38.460 -0.003 0.000 1.111 178 Y HN 0.147 nan 8.280 nan 0.000 0.408 179 W N 0.326 121.741 121.300 0.191 0.000 3.177 179 W HA 0.349 5.008 4.660 -0.000 0.000 0.309 179 W C 1.366 177.937 176.519 0.088 0.000 1.224 179 W CA 0.745 58.164 57.345 0.122 0.000 1.718 179 W CB 0.039 29.579 29.460 0.134 0.000 1.078 179 W HN 0.634 nan 8.180 nan 0.000 0.618 180 G N 0.921 109.890 108.800 0.282 0.000 2.634 180 G HA2 -0.482 3.478 3.960 -0.000 0.000 0.309 180 G HA3 -0.482 3.478 3.960 -0.000 0.000 0.309 180 G C 1.152 176.147 174.900 0.158 0.000 1.265 180 G CA 0.818 46.018 45.100 0.166 0.000 0.998 180 G HN 0.125 nan 8.290 nan 0.000 0.551 181 S N -0.201 115.580 115.700 0.135 0.000 2.515 181 S HA 0.012 4.482 4.470 -0.000 0.000 0.231 181 S C 2.422 177.098 174.600 0.127 0.000 0.987 181 S CA 1.971 60.240 58.200 0.115 0.000 0.936 181 S CB -0.539 62.711 63.200 0.084 0.000 0.766 181 S HN 0.763 nan 8.310 nan 0.000 0.528 182 T N 0.719 115.381 114.554 0.180 0.000 2.881 182 T HA 0.043 4.393 4.350 -0.000 0.000 0.270 182 T C 0.624 175.390 174.700 0.110 0.000 1.068 182 T CA 0.606 62.796 62.100 0.150 0.000 1.131 182 T CB 0.027 69.077 68.868 0.304 0.000 0.871 182 T HN 0.132 nan 8.240 nan 0.000 0.479 183 V N 1.932 121.923 119.914 0.128 0.000 2.532 183 V HA 0.398 4.518 4.120 -0.000 0.000 0.295 183 V C -0.259 175.938 176.094 0.173 0.000 1.041 183 V CA -0.728 61.627 62.300 0.091 0.000 0.926 183 V CB 1.749 33.592 31.823 0.033 0.000 0.992 183 V HN 0.125 nan 8.190 nan 0.000 0.457 184 K N 2.610 123.092 120.400 0.137 0.000 2.313 184 K HA 0.367 4.687 4.320 -0.000 0.000 0.235 184 K C 0.645 177.257 176.600 0.021 0.000 1.035 184 K CA -0.777 55.577 56.287 0.112 0.000 0.868 184 K CB 0.689 33.182 32.500 -0.011 0.000 1.232 184 K HN 0.557 nan 8.250 nan 0.000 0.459 185 N N 0.623 119.150 118.700 -0.289 0.000 2.461 185 N HA -0.095 4.645 4.740 -0.000 0.000 0.188 185 N C 0.235 175.610 175.510 -0.225 0.000 1.134 185 N CA 0.295 53.054 53.050 -0.484 0.000 0.878 185 N CB 0.365 38.364 38.487 -0.814 0.000 0.972 185 N HN 0.490 nan 8.380 nan 0.000 0.456 186 S N -0.509 115.098 115.700 -0.155 0.000 2.671 186 S HA 0.218 4.688 4.470 -0.000 0.000 0.220 186 S C 0.543 175.145 174.600 0.002 0.000 0.951 186 S CA -0.269 57.870 58.200 -0.102 0.000 0.932 186 S CB -0.035 63.063 63.200 -0.171 0.000 0.777 186 S HN 0.160 nan 8.310 nan 0.000 0.508 187 M N 1.039 120.639 119.600 -0.001 0.000 2.644 187 M HA 0.555 5.035 4.480 -0.000 0.000 0.304 187 M C -1.361 174.970 176.300 0.051 0.000 1.215 187 M CA -0.795 54.521 55.300 0.026 0.000 0.871 187 M CB 2.563 35.156 32.600 -0.012 0.000 1.740 187 M HN -0.114 nan 8.290 nan 0.000 0.464 188 V N 0.550 120.513 119.914 0.082 0.000 2.628 188 V HA 0.469 4.589 4.120 -0.000 0.000 0.306 188 V C -0.825 175.357 176.094 0.147 0.000 1.045 188 V CA -0.787 61.567 62.300 0.090 0.000 0.905 188 V CB 1.873 33.720 31.823 0.039 0.000 0.997 188 V HN 0.948 nan 8.190 nan 0.000 0.436 189 c N 3.570 122.235 118.600 0.108 0.000 2.355 189 c HA 0.937 5.507 4.570 -0.000 0.000 0.332 189 c C 0.453 174.623 174.090 0.133 0.000 1.255 189 c CA -0.438 55.975 56.329 0.140 0.000 1.792 189 c CB 0.518 43.095 42.510 0.111 0.000 2.300 189 c HN 1.063 nan 8.230 nan 0.000 0.515 190 A N 2.722 125.673 122.820 0.218 0.000 2.488 190 A HA 0.934 5.254 4.320 -0.000 0.000 0.298 190 A C -0.009 177.647 177.584 0.120 0.000 1.044 190 A CA 0.495 52.587 52.037 0.092 0.000 0.693 190 A CB 0.990 19.974 19.000 -0.026 0.000 1.272 190 A HN 2.327 nan 8.150 nan 0.000 0.402 191 G N 0.770 109.586 108.800 0.026 0.000 2.464 191 G HA2 0.480 4.439 3.960 -0.000 0.000 0.216 191 G HA3 0.480 4.439 3.960 -0.000 0.000 0.216 191 G C 1.207 176.147 174.900 0.067 0.000 1.186 191 G CA 1.187 46.305 45.100 0.030 0.000 1.010 191 G HN 2.806 nan 8.290 nan 0.000 0.585 192 G N -0.603 108.238 108.800 0.067 0.000 2.157 192 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.239 192 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.239 192 G C 0.814 175.727 174.900 0.021 0.000 0.982 192 G CA 1.345 46.480 45.100 0.059 0.000 0.650 192 G HN 2.255 nan 8.290 nan 0.000 0.527 193 D N 0.287 120.698 120.400 0.019 0.000 2.363 193 D HA 0.334 4.973 4.640 -0.000 0.000 0.226 193 D C 1.948 178.247 176.300 -0.002 0.000 1.020 193 D CA 0.908 54.914 54.000 0.010 0.000 0.892 193 D CB -0.709 40.103 40.800 0.020 0.000 0.900 193 D HN 1.608 nan 8.370 nan 0.000 0.531 194 G N -0.770 108.025 108.800 -0.009 0.000 2.184 194 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.264 194 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.264 194 G C 0.929 175.830 174.900 0.002 0.000 0.975 194 G CA 0.599 45.691 45.100 -0.013 0.000 0.642 194 G HN 0.404 nan 8.290 nan 0.000 0.536 195 V N -0.275 119.647 119.914 0.013 0.000 2.948 195 V HA 0.356 4.476 4.120 -0.000 0.000 0.234 195 V C 1.401 177.512 176.094 0.028 0.000 1.205 195 V CA 1.301 63.613 62.300 0.021 0.000 1.234 195 V CB 0.189 32.028 31.823 0.027 0.000 1.020 195 V HN 0.324 nan 8.190 nan 0.000 0.491 196 R N 0.698 121.216 120.500 0.030 0.000 2.589 196 R HA 0.704 5.044 4.340 -0.000 0.000 0.293 196 R C -0.642 175.678 176.300 0.033 0.000 0.963 196 R CA 0.298 56.419 56.100 0.035 0.000 0.905 196 R CB 1.927 32.250 30.300 0.038 0.000 1.144 196 R HN 0.556 nan 8.270 nan 0.000 0.459 197 S N -0.283 115.441 115.700 0.039 0.000 2.645 197 S HA 0.439 4.909 4.470 -0.000 0.000 0.268 197 S C -0.398 174.228 174.600 0.044 0.000 1.110 197 S CA -0.960 57.266 58.200 0.044 0.000 0.823 197 S CB 0.854 64.078 63.200 0.041 0.000 1.091 197 S HN 0.690 nan 8.310 nan 0.000 0.466 198 G N -0.678 108.142 108.800 0.033 0.000 2.599 198 G HA2 0.585 4.545 3.960 -0.000 0.000 0.264 198 G HA3 0.585 4.545 3.960 -0.000 0.000 0.264 198 G C -0.237 174.680 174.900 0.027 0.000 1.200 198 G CA -0.157 44.954 45.100 0.018 0.000 0.896 198 G HN 1.213 nan 8.290 nan 0.000 0.536 199 c N -1.374 117.254 118.600 0.046 0.000 3.314 199 c HA 0.520 5.089 4.570 -0.000 0.000 0.344 199 c C -0.598 173.546 174.090 0.091 0.000 1.461 199 c CA -0.717 55.651 56.329 0.066 0.000 1.249 199 c CB 1.125 43.676 42.510 0.068 0.000 1.632 199 c HN 0.827 nan 8.230 nan 0.000 0.452 200 Q N 0.702 120.564 119.800 0.103 0.000 2.304 200 Q HA 0.407 4.747 4.340 -0.000 0.000 0.301 200 Q C 1.063 177.163 176.000 0.167 0.000 1.063 200 Q CA 2.210 58.091 55.803 0.130 0.000 0.947 200 Q CB 0.181 28.990 28.738 0.119 0.000 1.201 200 Q HN 1.508 nan 8.270 nan 0.000 0.389 201 G N 2.268 111.189 108.800 0.201 0.000 2.234 201 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.235 201 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.235 201 G C 0.544 175.646 174.900 0.337 0.000 0.997 201 G CA 0.225 45.501 45.100 0.294 0.000 0.623 201 G HN 0.638 nan 8.290 nan 0.000 0.514 202 D N 0.928 121.458 120.400 0.216 0.000 2.305 202 D HA 0.185 4.825 4.640 -0.000 0.000 0.206 202 D C 1.446 177.818 176.300 0.119 0.000 0.974 202 D CA 0.763 54.865 54.000 0.170 0.000 0.871 202 D CB 0.000 40.859 40.800 0.098 0.000 0.947 202 D HN 0.359 nan 8.370 nan 0.000 0.516 203 S N -0.453 115.310 115.700 0.105 0.000 2.573 203 S HA 0.262 4.732 4.470 -0.000 0.000 0.297 203 S C 1.551 176.139 174.600 -0.020 0.000 1.280 203 S CA 0.924 59.160 58.200 0.061 0.000 1.061 203 S CB 0.787 64.073 63.200 0.144 0.000 0.812 203 S HN 0.491 nan 8.310 nan 0.000 0.500 204 G N 2.239 111.007 108.800 -0.054 0.000 2.268 204 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.240 204 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.240 204 G C 0.435 175.332 174.900 -0.005 0.000 1.010 204 G CA 0.001 45.055 45.100 -0.077 0.000 0.618 204 G HN 1.128 nan 8.290 nan 0.000 0.516 205 G N 0.971 109.795 108.800 0.040 0.000 2.621 205 G HA2 0.631 4.591 3.960 -0.000 0.000 0.271 205 G HA3 0.631 4.591 3.960 -0.000 0.000 0.271 205 G C -1.879 173.026 174.900 0.010 0.000 1.236 205 G CA -0.296 44.833 45.100 0.048 0.000 0.958 205 G HN 0.365 nan 8.290 nan 0.000 0.512 206 P HA 0.235 nan 4.420 nan 0.000 0.277 206 P C -1.017 176.094 177.300 -0.314 0.000 1.240 206 P CA -0.420 62.510 63.100 -0.284 0.000 0.798 206 P CB 1.751 33.082 31.700 -0.615 0.000 0.979 207 L N 3.804 124.814 121.223 -0.355 0.000 2.316 207 L HA 0.366 4.706 4.340 -0.000 0.000 0.280 207 L C -0.328 176.359 176.870 -0.305 0.000 1.006 207 L CA -0.463 54.116 54.840 -0.435 0.000 0.836 207 L CB 0.265 41.814 42.059 -0.851 0.000 1.221 207 L HN 0.355 nan 8.230 nan 0.000 0.418 208 H N 4.430 123.448 119.070 -0.087 0.000 2.552 208 H HA 0.399 4.954 4.556 -0.000 0.000 0.311 208 H C -0.827 174.681 175.328 0.299 0.000 1.071 208 H CA -0.415 55.708 56.048 0.125 0.000 1.307 208 H CB 1.164 30.950 29.762 0.041 0.000 1.416 208 H HN 0.585 nan 8.280 nan 0.000 0.464 209 c N 4.399 123.245 118.600 0.410 0.000 2.498 209 c HA 0.215 4.785 4.570 -0.000 0.000 0.316 209 c C 0.506 174.642 174.090 0.078 0.000 1.209 209 c CA -0.934 55.500 56.329 0.175 0.000 1.518 209 c CB 1.682 44.056 42.510 -0.227 0.000 2.147 209 c HN 0.685 nan 8.230 nan 0.000 0.483 210 L N 3.960 125.118 121.223 -0.109 0.000 2.315 210 L HA 0.512 4.851 4.340 -0.000 0.000 0.283 210 L C -0.931 175.826 176.870 -0.189 0.000 1.089 210 L CA 0.514 55.108 54.840 -0.411 0.000 0.833 210 L CB 0.587 42.366 42.059 -0.466 0.000 1.170 210 L HN 0.559 nan 8.230 nan 0.000 0.442 211 V N 5.077 124.915 119.914 -0.127 0.000 2.482 211 V HA 0.284 4.403 4.120 -0.000 0.000 0.295 211 V C 0.221 176.290 176.094 -0.041 0.000 1.026 211 V CA -0.812 61.457 62.300 -0.053 0.000 0.856 211 V CB 1.435 33.277 31.823 0.031 0.000 1.001 211 V HN 0.944 nan 8.190 nan 0.000 0.424 212 N N 3.890 122.565 118.700 -0.041 0.000 2.725 212 N HA -0.216 4.523 4.740 -0.000 0.000 0.251 212 N C 1.109 176.596 175.510 -0.038 0.000 1.031 212 N CA 0.786 53.819 53.050 -0.029 0.000 0.720 212 N CB -0.751 37.730 38.487 -0.010 0.000 0.930 212 N HN 1.451 nan 8.380 nan 0.000 0.543 213 G N -0.832 107.927 108.800 -0.068 0.000 2.168 213 G HA2 -0.394 3.565 3.960 -0.000 0.000 0.263 213 G HA3 -0.394 3.565 3.960 -0.000 0.000 0.263 213 G C -0.140 174.709 174.900 -0.086 0.000 0.977 213 G CA 0.775 45.828 45.100 -0.077 0.000 0.659 213 G HN 0.658 nan 8.290 nan 0.000 0.533 214 Q N -0.689 119.060 119.800 -0.086 0.000 2.353 214 Q HA 0.633 4.973 4.340 -0.000 0.000 0.268 214 Q C -1.023 174.943 176.000 -0.058 0.000 1.045 214 Q CA -1.081 54.705 55.803 -0.030 0.000 0.811 214 Q CB 1.158 29.908 28.738 0.021 0.000 1.305 214 Q HN 0.222 nan 8.270 nan 0.000 0.447 215 Y N 1.104 121.475 120.300 0.118 0.000 2.336 215 Y HA 0.530 5.080 4.550 -0.000 0.000 0.335 215 Y C 0.136 176.165 175.900 0.216 0.000 1.046 215 Y CA 0.047 58.265 58.100 0.197 0.000 1.198 215 Y CB 1.677 40.291 38.460 0.257 0.000 1.182 215 Y HN 0.652 nan 8.280 nan 0.000 0.502 216 A N 2.706 125.760 122.820 0.389 0.000 2.401 216 A HA 0.713 5.033 4.320 -0.000 0.000 0.310 216 A C -1.362 176.439 177.584 0.361 0.000 1.075 216 A CA -0.801 51.425 52.037 0.316 0.000 0.746 216 A CB 1.012 20.165 19.000 0.254 0.000 1.277 216 A HN 0.474 nan 8.150 nan 0.000 0.425 217 V N 3.661 123.688 119.914 0.189 0.000 2.356 217 V HA 0.143 4.262 4.120 -0.000 0.000 0.258 217 V C 0.812 176.908 176.094 0.005 0.000 1.065 217 V CA 0.083 62.427 62.300 0.073 0.000 0.935 217 V CB -0.492 31.335 31.823 0.006 0.000 1.061 217 V HN 1.008 nan 8.190 nan 0.000 0.484 218 H N 3.116 122.153 119.070 -0.053 0.000 2.563 218 H HA 0.276 4.832 4.556 -0.000 0.000 0.264 218 H C 1.060 176.332 175.328 -0.094 0.000 0.957 218 H CA 0.657 56.669 56.048 -0.062 0.000 1.173 218 H CB 1.365 31.082 29.762 -0.075 0.000 1.420 218 H HN 0.693 nan 8.280 nan 0.000 0.551 219 G N 0.439 109.206 108.800 -0.055 0.000 2.659 219 G HA2 0.436 4.395 3.960 -0.000 0.000 0.296 219 G HA3 0.436 4.395 3.960 -0.000 0.000 0.296 219 G C -1.444 173.495 174.900 0.066 0.000 1.369 219 G CA -0.343 44.735 45.100 -0.036 0.000 0.937 219 G HN -0.020 nan 8.290 nan 0.000 0.485 220 V N 1.394 121.403 119.914 0.158 0.000 2.357 220 V HA 0.368 4.488 4.120 -0.000 0.000 0.284 220 V C 0.441 176.645 176.094 0.183 0.000 1.018 220 V CA -0.627 61.735 62.300 0.104 0.000 0.841 220 V CB 1.476 33.292 31.823 -0.012 0.000 0.991 220 V HN 0.837 nan 8.190 nan 0.000 0.437 221 T N 3.547 118.206 114.554 0.174 0.000 2.871 221 T HA 0.070 4.420 4.350 -0.000 0.000 0.296 221 T C 1.012 175.648 174.700 -0.107 0.000 0.998 221 T CA 0.675 62.712 62.100 -0.105 0.000 1.162 221 T CB 1.076 69.893 68.868 -0.085 0.000 0.947 221 T HN 0.798 nan 8.240 nan 0.000 0.536 222 S N 2.193 117.761 115.700 -0.220 0.000 2.979 222 S HA 0.467 4.937 4.470 -0.000 0.000 0.243 222 S C -0.177 174.496 174.600 0.122 0.000 1.036 222 S CA -0.361 57.850 58.200 0.019 0.000 0.846 222 S CB 0.184 63.403 63.200 0.031 0.000 0.806 222 S HN 0.690 nan 8.310 nan 0.000 0.568 223 F N 0.841 120.669 119.950 -0.203 0.000 2.713 223 F HA 0.780 5.306 4.527 -0.000 0.000 0.311 223 F C -0.862 174.865 175.800 -0.122 0.000 1.141 223 F CA -1.291 56.614 58.000 -0.158 0.000 0.939 223 F CB 1.194 40.087 39.000 -0.178 0.000 1.325 223 F HN 0.060 nan 8.300 nan 0.000 0.453 224 V N -1.434 118.626 119.914 0.244 0.000 3.181 224 V HA 0.766 4.885 4.120 -0.000 0.000 0.314 224 V C 0.027 176.427 176.094 0.509 0.000 1.173 224 V CA -0.754 61.722 62.300 0.293 0.000 1.052 224 V CB 0.969 32.883 31.823 0.152 0.000 1.123 224 V HN 1.170 nan 8.190 nan 0.000 0.454 225 S N -0.270 115.719 115.700 0.482 0.000 2.560 225 S HA 0.208 4.678 4.470 -0.000 0.000 0.284 225 S C 1.155 175.873 174.600 0.196 0.000 1.327 225 S CA 0.055 58.470 58.200 0.358 0.000 1.055 225 S CB 0.319 63.561 63.200 0.070 0.000 0.868 225 S HN 0.750 nan 8.310 nan 0.000 0.506 226 R N 2.958 123.553 120.500 0.160 0.000 2.200 226 R HA -0.046 4.294 4.340 -0.000 0.000 0.234 226 R C 1.753 178.083 176.300 0.049 0.000 1.127 226 R CA 1.407 57.558 56.100 0.085 0.000 0.989 226 R CB -0.395 29.944 30.300 0.064 0.000 0.869 226 R HN 0.668 nan 8.270 nan 0.000 0.459 227 L N -0.764 120.478 121.223 0.032 0.000 2.313 227 L HA 0.079 4.418 4.340 -0.000 0.000 0.214 227 L C 1.122 177.999 176.870 0.012 0.000 1.119 227 L CA 0.535 55.378 54.840 0.005 0.000 0.809 227 L CB -0.115 41.926 42.059 -0.030 0.000 0.933 227 L HN 0.318 nan 8.230 nan 0.000 0.449 228 G N -2.985 105.833 108.800 0.030 0.000 2.336 228 G HA2 0.060 4.020 3.960 -0.000 0.000 0.300 228 G HA3 0.060 4.020 3.960 -0.000 0.000 0.300 228 G C -0.295 174.635 174.900 0.050 0.000 1.375 228 G CA -0.364 44.757 45.100 0.034 0.000 0.885 228 G HN -0.198 nan 8.290 nan 0.000 0.599 229 c N -0.309 118.321 118.600 0.049 0.000 2.543 229 c HA 0.130 4.700 4.570 -0.000 0.000 0.281 229 c C 1.542 175.658 174.090 0.044 0.000 1.276 229 c CA 1.173 57.536 56.329 0.056 0.000 1.700 229 c CB -1.249 41.292 42.510 0.052 0.000 2.093 229 c HN 0.788 nan 8.230 nan 0.000 0.488 230 N N 0.501 119.218 118.700 0.029 0.000 2.645 230 N HA 0.435 5.175 4.740 -0.000 0.000 0.233 230 N C -1.233 174.275 175.510 -0.004 0.000 1.058 230 N CA -0.093 52.967 53.050 0.017 0.000 0.942 230 N CB 0.519 39.017 38.487 0.019 0.000 1.210 230 N HN 0.154 nan 8.380 nan 0.000 0.512 231 V N 1.657 121.558 119.914 -0.021 0.000 2.531 231 V HA 0.297 4.417 4.120 -0.000 0.000 0.301 231 V C 0.309 176.350 176.094 -0.088 0.000 1.034 231 V CA -0.834 61.429 62.300 -0.061 0.000 0.865 231 V CB 1.830 33.603 31.823 -0.084 0.000 0.995 231 V HN 0.651 nan 8.190 nan 0.000 0.424 232 T N 5.644 120.141 114.554 -0.094 0.000 2.866 232 T HA 0.117 4.467 4.350 -0.000 0.000 0.293 232 T C 0.968 175.544 174.700 -0.207 0.000 1.005 232 T CA 0.508 62.537 62.100 -0.118 0.000 1.162 232 T CB -0.210 68.594 68.868 -0.106 0.000 0.968 232 T HN 0.759 nan 8.240 nan 0.000 0.530 233 R N 0.555 120.917 120.500 -0.230 0.000 3.878 233 R HA -0.129 4.211 4.340 -0.000 0.000 0.330 233 R C -0.402 175.665 176.300 -0.388 0.000 1.186 233 R CA 0.744 56.579 56.100 -0.443 0.000 0.885 233 R CB -0.757 29.097 30.300 -0.743 0.000 1.377 233 R HN 0.380 nan 8.270 nan 0.000 0.523 234 K N 0.614 120.854 120.400 -0.265 0.000 2.679 234 K HA 0.255 4.575 4.320 -0.000 0.000 0.188 234 K C -2.386 174.246 176.600 0.054 0.000 1.055 234 K CA -1.718 54.338 56.287 -0.384 0.000 1.006 234 K CB 1.457 33.657 32.500 -0.499 0.000 1.317 234 K HN 0.036 nan 8.250 nan 0.000 0.584 235 P HA -0.033 nan 4.420 nan 0.000 0.269 235 P C -0.157 177.316 177.300 0.289 0.000 1.217 235 P CA 0.015 63.275 63.100 0.266 0.000 0.783 235 P CB 0.423 32.287 31.700 0.274 0.000 0.898 236 T N 0.828 115.452 114.554 0.116 0.000 2.916 236 T HA 0.201 4.550 4.350 -0.000 0.000 0.303 236 T C 0.351 174.856 174.700 -0.324 0.000 1.025 236 T CA -0.108 61.916 62.100 -0.127 0.000 1.142 236 T CB 0.115 68.863 68.868 -0.201 0.000 0.947 236 T HN 0.103 nan 8.240 nan 0.000 0.544 237 V N 3.867 123.350 119.914 -0.718 0.000 2.547 237 V HA 0.629 4.748 4.120 -0.000 0.000 0.299 237 V C -0.639 174.945 176.094 -0.849 0.000 1.040 237 V CA -0.715 61.099 62.300 -0.810 0.000 0.913 237 V CB 1.157 32.007 31.823 -1.621 0.000 0.992 237 V HN 0.734 nan 8.190 nan 0.000 0.449 238 F N 0.297 120.074 119.950 -0.288 0.000 2.576 238 F HA 0.479 5.006 4.527 -0.000 0.000 0.313 238 F C 0.622 176.350 175.800 -0.120 0.000 1.078 238 F CA -0.719 57.183 58.000 -0.163 0.000 0.921 238 F CB 1.909 40.845 39.000 -0.106 0.000 1.232 238 F HN 0.318 nan 8.300 nan 0.000 0.459 239 T N 1.992 116.592 114.554 0.077 0.000 2.888 239 T HA 0.121 4.471 4.350 -0.000 0.000 0.301 239 T C 0.256 175.010 174.700 0.090 0.000 1.001 239 T CA -0.278 61.839 62.100 0.028 0.000 1.147 239 T CB 0.226 69.026 68.868 -0.112 0.000 0.931 239 T HN 0.433 nan 8.240 nan 0.000 0.541 240 R N 3.467 124.047 120.500 0.132 0.000 2.248 240 R HA 0.198 4.538 4.340 -0.000 0.000 0.337 240 R C 1.034 177.451 176.300 0.195 0.000 1.085 240 R CA -0.273 55.905 56.100 0.130 0.000 0.934 240 R CB -0.047 30.308 30.300 0.091 0.000 1.034 240 R HN 0.522 nan 8.270 nan 0.000 0.465 241 V N 2.829 122.814 119.914 0.119 0.000 2.469 241 V HA -0.265 3.855 4.120 -0.000 0.000 0.251 241 V C 2.105 178.274 176.094 0.125 0.000 1.064 241 V CA 2.308 64.685 62.300 0.128 0.000 1.066 241 V CB -0.270 31.565 31.823 0.021 0.000 0.667 241 V HN 0.908 nan 8.190 nan 0.000 0.461 242 S N 0.582 116.302 115.700 0.034 0.000 2.515 242 S HA 0.043 4.513 4.470 -0.000 0.000 0.231 242 S C 1.834 176.431 174.600 -0.006 0.000 0.987 242 S CA 0.890 59.087 58.200 -0.005 0.000 0.936 242 S CB -0.202 62.973 63.200 -0.041 0.000 0.766 242 S HN 0.551 nan 8.310 nan 0.000 0.528 243 A N -0.053 122.759 122.820 -0.013 0.000 2.169 243 A HA 0.310 4.630 4.320 -0.000 0.000 0.212 243 A C 1.121 178.487 177.584 -0.363 0.000 1.153 243 A CA 0.314 52.225 52.037 -0.209 0.000 0.756 243 A CB -0.488 18.311 19.000 -0.334 0.000 0.813 243 A HN 0.640 nan 8.150 nan 0.000 0.471 244 Y N -1.142 119.190 120.300 0.052 0.000 2.557 244 Y HA 0.248 4.798 4.550 -0.000 0.000 0.247 244 Y C 1.598 177.603 175.900 0.175 0.000 1.164 244 Y CA -0.921 57.270 58.100 0.152 0.000 1.218 244 Y CB 0.274 38.853 38.460 0.197 0.000 1.210 244 Y HN 0.121 nan 8.280 nan 0.000 0.529 245 I N -0.523 120.147 120.570 0.167 0.000 2.151 245 I HA -0.326 3.844 4.170 -0.000 0.000 0.243 245 I C 2.127 178.288 176.117 0.074 0.000 1.080 245 I CA 1.461 62.819 61.300 0.096 0.000 1.339 245 I CB -1.204 36.815 38.000 0.032 0.000 1.039 245 I HN 0.139 nan 8.210 nan 0.000 0.409 246 S N -0.338 115.406 115.700 0.074 0.000 2.368 246 S HA -0.229 4.241 4.470 -0.000 0.000 0.225 246 S C 1.676 176.322 174.600 0.077 0.000 1.030 246 S CA 1.314 59.543 58.200 0.049 0.000 0.999 246 S CB -0.464 62.761 63.200 0.043 0.000 0.844 246 S HN 0.601 nan 8.310 nan 0.000 0.459 247 W N 2.278 123.591 121.300 0.022 0.000 2.335 247 W HA -0.113 4.547 4.660 -0.000 0.000 0.311 247 W C 1.693 178.200 176.519 -0.020 0.000 1.213 247 W CA 1.155 58.520 57.345 0.033 0.000 1.274 247 W CB -0.604 28.973 29.460 0.194 0.000 1.148 247 W HN 0.200 nan 8.180 nan 0.000 0.498 248 I N 0.856 121.399 120.570 -0.045 0.000 2.127 248 I HA -0.408 3.761 4.170 -0.000 0.000 0.241 248 I C 2.185 178.058 176.117 -0.407 0.000 1.075 248 I CA 2.249 63.364 61.300 -0.309 0.000 1.334 248 I CB -0.975 36.989 38.000 -0.059 0.000 1.040 248 I HN 0.105 nan 8.210 nan 0.000 0.405 249 N N 0.630 119.186 118.700 -0.239 0.000 2.149 249 N HA -0.196 4.544 4.740 -0.000 0.000 0.188 249 N C 1.486 176.833 175.510 -0.271 0.000 1.019 249 N CA 1.445 54.356 53.050 -0.232 0.000 0.857 249 N CB -0.297 38.111 38.487 -0.131 0.000 0.997 249 N HN 0.446 nan 8.380 nan 0.000 0.426 250 N N 0.045 118.581 118.700 -0.273 0.000 2.244 250 N HA -0.070 4.670 4.740 -0.000 0.000 0.183 250 N C 1.538 176.832 175.510 -0.359 0.000 1.016 250 N CA 0.436 53.330 53.050 -0.261 0.000 0.866 250 N CB 0.217 38.583 38.487 -0.202 0.000 0.980 250 N HN 0.008 nan 8.380 nan 0.000 0.430 251 V N 1.267 120.833 119.914 -0.580 0.000 2.407 251 V HA -0.118 4.001 4.120 -0.000 0.000 0.245 251 V C 2.011 177.746 176.094 -0.598 0.000 1.041 251 V CA 1.229 63.157 62.300 -0.621 0.000 1.040 251 V CB -0.262 30.993 31.823 -0.946 0.000 0.671 251 V HN 0.283 nan 8.190 nan 0.000 0.455 252 I N 0.467 120.576 120.570 -0.767 0.000 2.439 252 I HA -0.159 4.011 4.170 -0.000 0.000 0.251 252 I C 2.559 178.488 176.117 -0.315 0.000 1.139 252 I CA 1.250 62.058 61.300 -0.819 0.000 1.438 252 I CB -0.423 37.039 38.000 -0.896 0.000 1.085 252 I HN 0.281 nan 8.210 nan 0.000 0.427 253 A N 0.454 123.127 122.820 -0.245 0.000 1.968 253 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 253 A C 2.361 179.898 177.584 -0.078 0.000 1.169 253 A CA 1.779 53.741 52.037 -0.126 0.000 0.638 253 A CB -0.481 18.448 19.000 -0.120 0.000 0.812 253 A HN 0.495 nan 8.150 nan 0.000 0.446 254 S N -0.936 114.705 115.700 -0.099 0.000 2.548 254 S HA 0.157 4.627 4.470 -0.000 0.000 0.215 254 S C 0.576 175.189 174.600 0.022 0.000 0.976 254 S CA -0.459 57.716 58.200 -0.042 0.000 0.908 254 S CB -0.120 63.044 63.200 -0.060 0.000 0.781 254 S HN 0.518 nan 8.310 nan 0.000 0.519 255 N N 0.000 118.758 118.700 0.096 0.000 1.763 255 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 255 N CA 0.000 53.185 53.050 0.225 0.000 0.885 255 N CB 0.000 38.724 38.487 0.395 0.000 1.341 255 N HN 0.000 nan 8.380 nan 0.000 0.667