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 2nz9_1_C DATA FIRST_RESID 1 DATA SEQUENCE EIVLTQSPAT LSLSPGERAT IScRASESVD SYGHSFMQWY QQKPGQAPRL DATA SEQUENCE LIYRASNLEP GIPARFSGSG SGTDFTLTIS SLEPEDFAVY YcQQGNEVPF DATA SEQUENCE TFGQGTKVEI KRTVAAPSVF IFPPSDEQLK SGTASVVcLL NNFYPREAKV DATA SEQUENCE QWKVDNALQS GNSQESVTEQ DSKDSTYSLS STLTLSKADY EKHKVYAcEV DATA SEQUENCE THQGLSSPVT KSFNRG 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.597 176.600 -0.006 0.000 1.382 1 E CA 0.000 56.386 56.400 -0.023 0.000 0.976 1 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 2 I N 3.754 124.320 120.570 -0.007 0.000 2.671 2 I HA 0.007 4.177 4.170 -0.000 0.000 0.285 2 I C 0.229 176.360 176.117 0.023 0.000 1.148 2 I CA 0.076 61.384 61.300 0.014 0.000 1.386 2 I CB 0.366 38.376 38.000 0.016 0.000 1.406 2 I HN 0.199 nan 8.210 nan 0.000 0.540 3 V N 8.172 128.108 119.914 0.036 0.000 2.488 3 V HA 0.155 4.275 4.120 -0.000 0.000 0.277 3 V C 0.419 176.550 176.094 0.063 0.000 1.046 3 V CA -0.432 61.897 62.300 0.048 0.000 0.986 3 V CB 1.060 32.913 31.823 0.050 0.000 0.989 3 V HN 0.459 nan 8.190 nan 0.000 0.475 4 L N 5.099 126.365 121.223 0.072 0.000 2.314 4 L HA 0.323 4.663 4.340 -0.000 0.000 0.275 4 L C 0.348 177.286 176.870 0.113 0.000 1.068 4 L CA -0.108 54.783 54.840 0.086 0.000 0.894 4 L CB 0.815 42.914 42.059 0.066 0.000 1.275 4 L HN 0.651 nan 8.230 nan 0.000 0.432 5 T N 2.383 117.005 114.554 0.113 0.000 2.794 5 T HA 0.191 4.541 4.350 -0.000 0.000 0.296 5 T C -0.089 174.701 174.700 0.149 0.000 0.949 5 T CA -0.047 62.125 62.100 0.120 0.000 1.101 5 T CB 1.326 70.253 68.868 0.098 0.000 0.905 5 T HN 0.458 nan 8.240 nan 0.000 0.516 6 Q N 2.365 122.264 119.800 0.164 0.000 2.330 6 Q HA 0.546 4.886 4.340 -0.000 0.000 0.269 6 Q C -0.926 175.175 176.000 0.169 0.000 1.022 6 Q CA -0.639 55.288 55.803 0.206 0.000 0.796 6 Q CB 1.084 29.973 28.738 0.252 0.000 1.271 6 Q HN 0.819 nan 8.270 nan 0.000 0.450 7 S N 3.198 118.994 115.700 0.160 0.000 2.599 7 S HA 0.762 5.231 4.470 -0.000 0.000 0.287 7 S C -2.734 171.928 174.600 0.102 0.000 1.105 7 S CA -1.325 56.945 58.200 0.117 0.000 0.899 7 S CB 1.981 65.237 63.200 0.093 0.000 1.100 7 S HN 0.485 nan 8.310 nan 0.000 0.482 8 P HA 0.324 nan 4.420 nan 0.000 0.275 8 P C 0.833 178.180 177.300 0.078 0.000 1.266 8 P CA -0.314 62.827 63.100 0.067 0.000 0.793 8 P CB 0.456 32.186 31.700 0.050 0.000 1.074 9 A N 1.143 124.006 122.820 0.071 0.000 1.824 9 A HA -0.008 4.312 4.320 -0.000 0.000 0.215 9 A C 1.183 178.812 177.584 0.074 0.000 1.209 9 A CA 2.306 54.387 52.037 0.074 0.000 0.614 9 A CB -1.813 17.225 19.000 0.063 0.000 0.852 9 A HN 0.732 nan 8.150 nan 0.000 0.447 10 T N -3.329 111.265 114.554 0.065 0.000 2.944 10 T HA 0.595 4.945 4.350 -0.000 0.000 0.284 10 T C -0.824 173.914 174.700 0.065 0.000 1.010 10 T CA -0.538 61.604 62.100 0.069 0.000 1.025 10 T CB 1.647 70.555 68.868 0.066 0.000 1.079 10 T HN 0.776 nan 8.240 nan 0.000 0.516 11 L N 2.203 123.469 121.223 0.072 0.000 2.595 11 L HA 0.455 4.795 4.340 -0.000 0.000 0.259 11 L C -0.242 176.670 176.870 0.070 0.000 1.033 11 L CA -0.369 54.506 54.840 0.058 0.000 0.901 11 L CB 1.331 43.413 42.059 0.037 0.000 1.151 11 L HN 0.995 nan 8.230 nan 0.000 0.453 12 S N 4.236 119.981 115.700 0.075 0.000 2.475 12 S HA 0.872 5.342 4.470 -0.000 0.000 0.281 12 S C -0.663 173.976 174.600 0.064 0.000 1.198 12 S CA -0.504 57.750 58.200 0.089 0.000 1.063 12 S CB 1.501 64.776 63.200 0.125 0.000 0.972 12 S HN 0.476 nan 8.310 nan 0.000 0.486 13 L N 2.768 124.022 121.223 0.052 0.000 2.565 13 L HA 0.436 4.776 4.340 -0.000 0.000 0.261 13 L C -0.180 176.696 176.870 0.011 0.000 0.932 13 L CA -0.117 54.739 54.840 0.027 0.000 0.878 13 L CB 2.098 44.163 42.059 0.011 0.000 1.333 13 L HN 0.945 nan 8.230 nan 0.000 0.409 14 S N 3.720 119.421 115.700 0.002 0.000 2.572 14 S HA 0.435 4.905 4.470 -0.000 0.000 0.279 14 S C -2.341 172.248 174.600 -0.019 0.000 1.341 14 S CA -0.866 57.325 58.200 -0.016 0.000 1.043 14 S CB 0.033 63.227 63.200 -0.010 0.000 0.887 14 S HN 0.421 nan 8.310 nan 0.000 0.516 15 P HA 0.081 nan 4.420 nan 0.000 0.272 15 P C 1.088 178.367 177.300 -0.034 0.000 1.239 15 P CA 0.814 63.897 63.100 -0.028 0.000 0.807 15 P CB -0.082 31.600 31.700 -0.029 0.000 0.951 16 G N -0.998 107.776 108.800 -0.044 0.000 2.309 16 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.286 16 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.286 16 G C 0.182 175.053 174.900 -0.048 0.000 1.002 16 G CA 0.387 45.457 45.100 -0.050 0.000 0.786 16 G HN 0.563 nan 8.290 nan 0.000 0.511 17 E N -1.117 119.054 120.200 -0.048 0.000 2.504 17 E HA 0.506 4.856 4.350 -0.000 0.000 0.253 17 E C 0.498 177.062 176.600 -0.059 0.000 1.151 17 E CA -1.043 55.331 56.400 -0.044 0.000 0.972 17 E CB 1.062 30.743 29.700 -0.032 0.000 1.247 17 E HN 0.256 nan 8.360 nan 0.000 0.519 18 R N -0.143 120.325 120.500 -0.054 0.000 2.346 18 R HA 0.451 4.791 4.340 -0.000 0.000 0.311 18 R C -1.276 174.981 176.300 -0.072 0.000 0.983 18 R CA -0.102 55.959 56.100 -0.066 0.000 0.880 18 R CB 1.012 31.280 30.300 -0.053 0.000 1.100 18 R HN 0.467 nan 8.270 nan 0.000 0.453 19 A N 3.853 126.613 122.820 -0.101 0.000 3.105 19 A HA 0.251 4.571 4.320 -0.000 0.000 0.336 19 A C -0.634 176.858 177.584 -0.152 0.000 1.042 19 A CA -0.629 51.334 52.037 -0.124 0.000 0.851 19 A CB 0.635 19.539 19.000 -0.159 0.000 1.068 19 A HN 0.735 nan 8.150 nan 0.000 0.477 20 T N 2.541 117.030 114.554 -0.108 0.000 2.817 20 T HA 0.345 4.695 4.350 -0.000 0.000 0.295 20 T C 0.141 174.773 174.700 -0.114 0.000 0.958 20 T CA 0.898 62.936 62.100 -0.103 0.000 1.157 20 T CB -0.208 68.629 68.868 -0.052 0.000 0.898 20 T HN 0.424 nan 8.240 nan 0.000 0.536 21 I N 2.443 122.908 120.570 -0.174 0.000 2.389 21 I HA 0.316 4.485 4.170 -0.000 0.000 0.288 21 I C 0.357 176.483 176.117 0.015 0.000 0.999 21 I CA -0.703 60.522 61.300 -0.125 0.000 1.129 21 I CB 1.842 39.684 38.000 -0.263 0.000 1.288 21 I HN 0.457 nan 8.210 nan 0.000 0.444 22 S N 5.654 121.435 115.700 0.136 0.000 2.422 22 S HA 0.362 4.831 4.470 -0.000 0.000 0.298 22 S C -0.548 174.256 174.600 0.339 0.000 1.118 22 S CA -0.408 57.924 58.200 0.220 0.000 1.083 22 S CB 0.589 63.868 63.200 0.132 0.000 0.971 22 S HN 0.751 nan 8.310 nan 0.000 0.478 23 c N 5.282 124.164 118.600 0.469 0.000 2.399 23 c HA 0.930 5.500 4.570 -0.000 0.000 0.348 23 c C -0.380 173.889 174.090 0.297 0.000 1.183 23 c CA -0.620 55.934 56.329 0.375 0.000 2.023 23 c CB 0.874 43.551 42.510 0.278 0.000 2.361 23 c HN 1.050 nan 8.230 nan 0.000 0.521 24 R N 2.927 123.565 120.500 0.230 0.000 2.563 24 R HA 0.638 4.978 4.340 -0.000 0.000 0.262 24 R C -1.812 174.584 176.300 0.161 0.000 1.128 24 R CA -0.189 56.023 56.100 0.187 0.000 0.969 24 R CB 0.830 31.207 30.300 0.128 0.000 1.251 24 R HN 0.974 nan 8.270 nan 0.000 0.442 25 A N 2.343 125.263 122.820 0.167 0.000 2.331 25 A HA 0.406 4.725 4.320 -0.000 0.000 0.320 25 A C 0.917 178.560 177.584 0.098 0.000 1.138 25 A CA -0.231 51.888 52.037 0.137 0.000 0.790 25 A CB 1.618 20.724 19.000 0.178 0.000 1.206 25 A HN 1.032 nan 8.150 nan 0.000 0.470 26 S N 2.003 117.748 115.700 0.075 0.000 2.370 26 S HA -0.116 4.354 4.470 -0.000 0.000 0.226 26 S C 0.504 175.136 174.600 0.053 0.000 1.033 26 S CA 1.585 59.819 58.200 0.056 0.000 1.011 26 S CB -0.340 62.887 63.200 0.045 0.000 0.852 26 S HN 0.770 nan 8.310 nan 0.000 0.457 27 E N 0.582 120.817 120.200 0.059 0.000 2.264 27 E HA 0.533 4.883 4.350 -0.000 0.000 0.260 27 E C -0.658 175.994 176.600 0.086 0.000 0.961 27 E CA -0.773 55.662 56.400 0.058 0.000 0.834 27 E CB 1.487 31.212 29.700 0.042 0.000 1.230 27 E HN 0.186 nan 8.360 nan 0.000 0.412 28 S N -0.242 115.509 115.700 0.085 0.000 2.560 28 S HA -0.001 4.468 4.470 -0.000 0.000 0.276 28 S C 0.369 175.060 174.600 0.151 0.000 1.350 28 S CA -0.205 58.067 58.200 0.120 0.000 1.024 28 S CB 0.381 63.638 63.200 0.096 0.000 0.864 28 S HN 0.331 nan 8.310 nan 0.000 0.536 29 V N 2.884 122.929 119.914 0.218 0.000 3.159 29 V HA 0.299 4.419 4.120 -0.000 0.000 0.333 29 V C -0.762 175.498 176.094 0.277 0.000 1.424 29 V CA -0.270 62.154 62.300 0.207 0.000 1.125 29 V CB 0.237 32.135 31.823 0.126 0.000 1.075 29 V HN 0.675 nan 8.190 nan 0.000 0.482 30 D N 1.659 122.212 120.400 0.256 0.000 2.308 30 D HA 0.667 5.307 4.640 -0.000 0.000 0.242 30 D C -0.117 176.340 176.300 0.261 0.000 1.059 30 D CA 0.322 54.478 54.000 0.259 0.000 0.830 30 D CB 1.966 42.869 40.800 0.171 0.000 1.161 30 D HN 0.383 nan 8.370 nan 0.000 0.494 31 S N 1.152 117.105 115.700 0.423 0.000 2.546 31 S HA 0.422 4.892 4.470 -0.000 0.000 0.272 31 S C -0.818 174.140 174.600 0.597 0.000 1.140 31 S CA -0.814 57.605 58.200 0.365 0.000 0.920 31 S CB 0.852 64.303 63.200 0.419 0.000 1.083 31 S HN 0.481 nan 8.310 nan 0.000 0.476 32 Y N 0.512 120.917 120.300 0.175 0.000 3.790 32 Y HA -0.142 4.408 4.550 -0.001 0.000 0.226 32 Y C 1.445 177.280 175.900 -0.108 0.000 1.257 32 Y CA 1.078 59.243 58.100 0.108 0.000 1.765 32 Y CB -1.960 36.645 38.460 0.242 0.000 1.552 32 Y HN 2.126 nan 8.280 nan 0.000 0.650 33 G N -0.352 108.422 108.800 -0.044 0.000 2.225 33 G HA2 -0.323 3.636 3.960 -0.000 0.000 0.267 33 G HA3 -0.323 3.636 3.960 -0.000 0.000 0.267 33 G C -0.285 174.385 174.900 -0.384 0.000 1.024 33 G CA 0.572 45.553 45.100 -0.199 0.000 0.784 33 G HN 0.854 nan 8.290 nan 0.000 0.507 34 H N -0.548 118.511 119.070 -0.018 0.000 2.667 34 H HA 0.560 5.115 4.556 -0.001 0.000 0.353 34 H C -0.293 174.817 175.328 -0.364 0.000 1.072 34 H CA -0.485 55.378 56.048 -0.308 0.000 1.214 34 H CB 1.705 31.050 29.762 -0.695 0.000 1.600 34 H HN 0.161 nan 8.280 nan 0.000 0.527 35 S N 2.949 118.566 115.700 -0.140 0.000 2.474 35 S HA 0.108 4.577 4.470 -0.000 0.000 0.276 35 S C -0.050 174.354 174.600 -0.327 0.000 1.227 35 S CA -0.534 57.630 58.200 -0.059 0.000 1.050 35 S CB 0.004 63.333 63.200 0.214 0.000 0.939 35 S HN 0.454 nan 8.310 nan 0.000 0.490 36 F N 2.055 121.977 119.950 -0.047 0.000 2.949 36 F HA 0.304 4.831 4.527 -0.000 0.000 0.291 36 F C 0.406 176.063 175.800 -0.239 0.000 1.214 36 F CA -0.455 57.489 58.000 -0.094 0.000 1.381 36 F CB -0.023 38.962 39.000 -0.025 0.000 1.066 36 F HN 0.380 nan 8.300 nan 0.000 0.520 37 M N 1.554 120.953 119.600 -0.335 0.000 2.084 37 M HA 0.300 4.780 4.480 -0.000 0.000 0.351 37 M C -0.370 175.712 176.300 -0.362 0.000 1.240 37 M CA -0.498 54.472 55.300 -0.549 0.000 1.083 37 M CB 0.255 32.156 32.600 -1.164 0.000 1.593 37 M HN 0.096 nan 8.290 nan 0.000 0.463 38 Q N 2.894 122.519 119.800 -0.292 0.000 2.212 38 Q HA 0.640 4.980 4.340 -0.000 0.000 0.238 38 Q C -1.614 174.195 176.000 -0.318 0.000 0.955 38 Q CA 0.418 56.106 55.803 -0.191 0.000 0.906 38 Q CB 1.287 30.020 28.738 -0.009 0.000 1.215 38 Q HN 0.786 nan 8.270 nan 0.000 0.478 39 W N 0.599 121.820 121.300 -0.132 0.000 2.883 39 W HA 0.516 5.176 4.660 -0.000 0.000 0.335 39 W C -1.322 175.079 176.519 -0.196 0.000 1.083 39 W CA -0.482 56.853 57.345 -0.017 0.000 1.233 39 W CB 1.346 30.809 29.460 0.004 0.000 1.412 39 W HN 0.491 nan 8.180 nan 0.000 0.490 40 Y N 1.842 122.458 120.300 0.528 0.000 2.361 40 Y HA 0.247 4.796 4.550 -0.001 0.000 0.337 40 Y C 0.004 176.007 175.900 0.173 0.000 0.965 40 Y CA -1.134 57.149 58.100 0.304 0.000 1.091 40 Y CB 2.127 40.761 38.460 0.290 0.000 1.182 40 Y HN 0.298 nan 8.280 nan 0.000 0.450 41 Q N 4.048 123.874 119.800 0.043 0.000 2.296 41 Q HA 0.305 4.644 4.340 -0.000 0.000 0.257 41 Q C -1.134 174.750 176.000 -0.193 0.000 0.942 41 Q CA -0.531 55.025 55.803 -0.413 0.000 0.939 41 Q CB 1.099 29.542 28.738 -0.491 0.000 1.198 41 Q HN 0.733 nan 8.270 nan 0.000 0.429 42 Q N 4.149 123.804 119.800 -0.242 0.000 2.303 42 Q HA 0.291 4.631 4.340 -0.000 0.000 0.267 42 Q C -1.315 174.592 176.000 -0.155 0.000 1.011 42 Q CA -0.541 55.208 55.803 -0.090 0.000 0.740 42 Q CB 1.329 30.125 28.738 0.097 0.000 1.250 42 Q HN 0.613 nan 8.270 nan 0.000 0.458 43 K N 3.613 123.915 120.400 -0.163 0.000 2.202 43 K HA 0.358 4.678 4.320 -0.000 0.000 0.264 43 K C -2.230 174.333 176.600 -0.062 0.000 1.010 43 K CA -1.576 54.605 56.287 -0.177 0.000 0.940 43 K CB 0.414 32.780 32.500 -0.223 0.000 0.983 43 K HN 0.442 nan 8.250 nan 0.000 0.475 44 P HA -0.096 nan 4.420 nan 0.000 0.266 44 P C 0.517 177.828 177.300 0.018 0.000 1.193 44 P CA 0.588 63.716 63.100 0.047 0.000 0.770 44 P CB 0.395 32.162 31.700 0.112 0.000 0.836 45 G N 1.354 110.165 108.800 0.017 0.000 2.168 45 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.263 45 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.263 45 G C -0.106 174.789 174.900 -0.008 0.000 0.977 45 G CA 0.129 45.234 45.100 0.007 0.000 0.659 45 G HN 0.677 nan 8.290 nan 0.000 0.533 46 Q N -0.648 119.141 119.800 -0.018 0.000 2.423 46 Q HA 0.721 5.061 4.340 -0.000 0.000 0.278 46 Q C 0.083 176.063 176.000 -0.033 0.000 1.097 46 Q CA -0.549 55.239 55.803 -0.026 0.000 0.809 46 Q CB 2.049 30.768 28.738 -0.032 0.000 1.391 46 Q HN 0.848 nan 8.270 nan 0.000 0.428 47 A N 2.431 125.231 122.820 -0.034 0.000 2.540 47 A HA 0.310 4.629 4.320 -0.000 0.000 0.239 47 A C -2.095 175.469 177.584 -0.033 0.000 1.061 47 A CA -0.669 51.342 52.037 -0.044 0.000 0.758 47 A CB -0.697 18.282 19.000 -0.035 0.000 0.991 47 A HN 0.380 nan 8.150 nan 0.000 0.502 48 P HA 0.125 nan 4.420 nan 0.000 0.266 48 P C -0.213 177.152 177.300 0.110 0.000 1.193 48 P CA 0.254 63.355 63.100 0.003 0.000 0.770 48 P CB 0.356 31.962 31.700 -0.157 0.000 0.836 49 R N 2.573 123.178 120.500 0.175 0.000 2.387 49 R HA 0.434 4.773 4.340 -0.000 0.000 0.314 49 R C -0.691 175.734 176.300 0.209 0.000 0.958 49 R CA -1.007 55.182 56.100 0.150 0.000 0.846 49 R CB 0.445 30.756 30.300 0.019 0.000 1.147 49 R HN 0.319 nan 8.270 nan 0.000 0.447 50 L N 4.951 126.253 121.223 0.131 0.000 2.456 50 L HA 0.140 4.480 4.340 -0.000 0.000 0.272 50 L C -0.393 176.352 176.870 -0.208 0.000 1.189 50 L CA 0.711 55.393 54.840 -0.264 0.000 0.846 50 L CB 0.734 42.708 42.059 -0.142 0.000 1.111 50 L HN 0.886 nan 8.230 nan 0.000 0.475 51 L N 4.008 125.072 121.223 -0.265 0.000 2.666 51 L HA 0.394 4.734 4.340 -0.000 0.000 0.184 51 L C -0.136 176.712 176.870 -0.037 0.000 1.092 51 L CA -0.139 54.593 54.840 -0.179 0.000 0.857 51 L CB 0.321 42.228 42.059 -0.255 0.000 1.281 51 L HN 0.441 nan 8.230 nan 0.000 0.489 52 I N 0.110 120.690 120.570 0.018 0.000 2.499 52 I HA 0.223 4.392 4.170 -0.000 0.000 0.288 52 I C -1.336 174.830 176.117 0.081 0.000 1.048 52 I CA -0.627 60.726 61.300 0.089 0.000 1.062 52 I CB 2.067 40.166 38.000 0.166 0.000 1.238 52 I HN 0.013 nan 8.210 nan 0.000 0.426 53 Y N 4.587 124.861 120.300 -0.044 0.000 2.429 53 Y HA 0.688 5.237 4.550 -0.000 0.000 0.342 53 Y C 0.567 176.425 175.900 -0.069 0.000 1.004 53 Y CA -1.276 56.780 58.100 -0.072 0.000 1.075 53 Y CB 1.246 39.663 38.460 -0.072 0.000 1.214 53 Y HN 0.548 nan 8.280 nan 0.000 0.455 54 R N 2.420 122.863 120.500 -0.095 0.000 3.770 54 R HA -0.277 4.063 4.340 -0.000 0.000 0.305 54 R C 0.780 176.968 176.300 -0.186 0.000 1.184 54 R CA 0.853 56.820 56.100 -0.221 0.000 0.823 54 R CB -2.108 28.024 30.300 -0.280 0.000 1.285 54 R HN 1.815 nan 8.270 nan 0.000 0.499 55 A N -2.090 120.656 122.820 -0.122 0.000 3.797 55 A HA -0.308 4.012 4.320 -0.000 0.000 0.251 55 A C 1.331 178.973 177.584 0.097 0.000 0.963 55 A CA 2.263 54.309 52.037 0.015 0.000 1.494 55 A CB -1.894 17.156 19.000 0.084 0.000 0.978 55 A HN 1.270 nan 8.150 nan 0.000 0.821 56 S N -1.779 113.902 115.700 -0.032 0.000 2.483 56 S HA 0.249 4.719 4.470 -0.000 0.000 0.280 56 S C -0.118 174.410 174.600 -0.121 0.000 1.059 56 S CA 0.592 58.775 58.200 -0.029 0.000 1.359 56 S CB -0.522 62.669 63.200 -0.014 0.000 1.171 56 S HN 0.655 nan 8.310 nan 0.000 0.625 57 N N 1.960 120.476 118.700 -0.307 0.000 2.455 57 N HA 0.577 5.317 4.740 -0.000 0.000 0.280 57 N C -1.095 174.223 175.510 -0.321 0.000 1.055 57 N CA -0.629 52.147 53.050 -0.457 0.000 0.961 57 N CB 1.627 39.504 38.487 -1.018 0.000 1.121 57 N HN 0.355 nan 8.380 nan 0.000 0.476 58 L N 1.438 122.603 121.223 -0.097 0.000 2.292 58 L HA 0.339 4.679 4.340 -0.000 0.000 0.284 58 L C 0.093 177.063 176.870 0.167 0.000 1.065 58 L CA -0.521 54.347 54.840 0.046 0.000 0.806 58 L CB 0.933 43.030 42.059 0.062 0.000 1.175 58 L HN 0.497 nan 8.230 nan 0.000 0.431 59 E N 6.393 126.711 120.200 0.196 0.000 2.360 59 E HA 0.298 4.647 4.350 -0.000 0.000 0.269 59 E C -2.351 174.322 176.600 0.122 0.000 1.022 59 E CA -1.799 54.727 56.400 0.209 0.000 0.887 59 E CB 0.643 30.410 29.700 0.111 0.000 0.990 59 E HN 0.439 nan 8.360 nan 0.000 0.426 60 P HA 0.032 nan 4.420 nan 0.000 0.261 60 P C 0.440 177.770 177.300 0.050 0.000 1.173 60 P CA 1.361 64.499 63.100 0.063 0.000 0.760 60 P CB 0.561 32.283 31.700 0.036 0.000 0.783 61 G N 2.546 111.378 108.800 0.054 0.000 2.199 61 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.254 61 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.254 61 G C 0.188 175.131 174.900 0.073 0.000 0.982 61 G CA -0.394 44.736 45.100 0.051 0.000 0.632 61 G HN 0.479 nan 8.290 nan 0.000 0.529 62 I N 2.643 123.268 120.570 0.093 0.000 2.472 62 I HA 0.344 4.514 4.170 -0.000 0.000 0.290 62 I C -1.204 175.027 176.117 0.190 0.000 1.016 62 I CA -2.311 59.081 61.300 0.153 0.000 1.348 62 I CB 0.335 38.409 38.000 0.124 0.000 1.417 62 I HN -0.020 nan 8.210 nan 0.000 0.521 63 P HA 0.213 nan 4.420 nan 0.000 0.276 63 P C 0.346 177.706 177.300 0.100 0.000 1.261 63 P CA -0.415 62.760 63.100 0.125 0.000 0.800 63 P CB 0.824 32.551 31.700 0.045 0.000 1.066 64 A N 1.737 124.564 122.820 0.011 0.000 1.972 64 A HA -0.213 4.106 4.320 -0.000 0.000 0.219 64 A C 2.158 179.700 177.584 -0.071 0.000 1.169 64 A CA 1.552 53.583 52.037 -0.009 0.000 0.635 64 A CB -1.020 17.967 19.000 -0.022 0.000 0.810 64 A HN 0.676 nan 8.150 nan 0.000 0.446 65 R N -0.901 119.477 120.500 -0.203 0.000 2.117 65 R HA -0.118 4.221 4.340 -0.000 0.000 0.243 65 R C -0.067 176.041 176.300 -0.320 0.000 1.143 65 R CA 0.972 56.878 56.100 -0.323 0.000 0.968 65 R CB -0.956 29.064 30.300 -0.467 0.000 0.863 65 R HN 0.413 nan 8.270 nan 0.000 0.444 66 F N 1.959 121.881 119.950 -0.048 0.000 2.484 66 F HA 0.184 4.711 4.527 -0.000 0.000 0.360 66 F C 0.744 176.508 175.800 -0.060 0.000 1.101 66 F CA -0.169 57.790 58.000 -0.069 0.000 1.251 66 F CB 1.117 40.097 39.000 -0.034 0.000 1.132 66 F HN 0.093 nan 8.300 nan 0.000 0.570 67 S N 2.033 117.790 115.700 0.096 0.000 2.562 67 S HA 0.688 5.158 4.470 -0.000 0.000 0.274 67 S C -0.636 173.977 174.600 0.022 0.000 1.160 67 S CA -0.660 57.568 58.200 0.047 0.000 0.933 67 S CB 1.133 64.341 63.200 0.014 0.000 1.100 67 S HN 0.980 nan 8.310 nan 0.000 0.468 68 G N 1.515 110.350 108.800 0.058 0.000 2.477 68 G HA2 0.759 4.719 3.960 -0.000 0.000 0.304 68 G HA3 0.759 4.719 3.960 -0.000 0.000 0.304 68 G C -0.153 174.822 174.900 0.124 0.000 1.175 68 G CA -0.073 45.104 45.100 0.127 0.000 0.907 68 G HN 1.912 nan 8.290 nan 0.000 0.509 69 S N -1.562 114.263 115.700 0.208 0.000 2.656 69 S HA 0.838 5.308 4.470 -0.000 0.000 0.265 69 S C 0.026 174.778 174.600 0.253 0.000 1.132 69 S CA 0.590 58.892 58.200 0.170 0.000 0.819 69 S CB 1.104 64.356 63.200 0.085 0.000 1.119 69 S HN 2.736 nan 8.310 nan 0.000 0.476 70 G N 0.086 108.955 108.800 0.116 0.000 2.526 70 G HA2 0.453 4.412 3.960 -0.000 0.000 0.250 70 G HA3 0.453 4.412 3.960 -0.000 0.000 0.250 70 G C -0.368 174.498 174.900 -0.056 0.000 1.289 70 G CA 0.104 45.166 45.100 -0.064 0.000 0.947 70 G HN 2.808 nan 8.290 nan 0.000 0.517 71 S N -2.200 113.184 115.700 -0.526 0.000 2.754 71 S HA 0.667 5.137 4.470 -0.000 0.000 0.302 71 S C 0.980 175.387 174.600 -0.321 0.000 0.922 71 S CA 0.670 58.798 58.200 -0.120 0.000 0.822 71 S CB 1.014 64.213 63.200 -0.000 0.000 1.020 71 S HN 3.296 nan 8.310 nan 0.000 0.475 72 G N 2.271 111.150 108.800 0.132 0.000 5.005 72 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.251 72 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.251 72 G C 0.627 175.647 174.900 0.201 0.000 1.536 72 G CA 0.931 46.102 45.100 0.118 0.000 1.060 72 G HN 2.433 nan 8.290 nan 0.000 0.683 73 T N -2.988 111.537 114.554 -0.048 0.000 3.567 73 T HA 0.509 4.859 4.350 -0.000 0.000 0.314 73 T C -0.615 174.051 174.700 -0.057 0.000 0.942 73 T CA 0.783 62.942 62.100 0.098 0.000 0.997 73 T CB 0.808 69.712 68.868 0.060 0.000 1.205 73 T HN 0.470 nan 8.240 nan 0.000 0.518 74 D N 0.986 121.041 120.400 -0.574 0.000 2.411 74 D HA 0.349 4.988 4.640 -0.000 0.000 0.239 74 D C -1.339 174.576 176.300 -0.642 0.000 1.307 74 D CA -0.160 53.598 54.000 -0.403 0.000 0.930 74 D CB 0.838 41.494 40.800 -0.240 0.000 1.395 74 D HN 0.237 nan 8.370 nan 0.000 0.536 75 F N 0.072 120.102 119.950 0.134 0.000 2.575 75 F HA 0.633 5.160 4.527 -0.000 0.000 0.330 75 F C 0.768 176.767 175.800 0.333 0.000 1.056 75 F CA -0.746 57.379 58.000 0.208 0.000 0.964 75 F CB 2.265 41.369 39.000 0.174 0.000 1.258 75 F HN -0.183 nan 8.300 nan 0.000 0.484 76 T N 2.089 116.975 114.554 0.554 0.000 3.295 76 T HA 0.476 4.825 4.350 -0.000 0.000 0.331 76 T C -2.116 172.659 174.700 0.125 0.000 1.142 76 T CA -0.428 61.863 62.100 0.318 0.000 1.078 76 T CB 0.845 69.796 68.868 0.139 0.000 1.150 76 T HN 0.554 nan 8.240 nan 0.000 0.465 77 L N 5.944 126.985 121.223 -0.303 0.000 2.287 77 L HA 0.832 5.172 4.340 -0.000 0.000 0.287 77 L C 0.012 176.639 176.870 -0.405 0.000 1.022 77 L CA 0.032 54.480 54.840 -0.654 0.000 0.814 77 L CB 1.288 42.301 42.059 -1.744 0.000 1.217 77 L HN 0.723 nan 8.230 nan 0.000 0.420 78 T N 2.927 117.343 114.554 -0.230 0.000 2.855 78 T HA 0.686 5.035 4.350 -0.000 0.000 0.281 78 T C -0.061 174.557 174.700 -0.137 0.000 1.007 78 T CA -0.540 61.459 62.100 -0.167 0.000 1.009 78 T CB 1.185 69.992 68.868 -0.102 0.000 0.983 78 T HN 0.489 nan 8.240 nan 0.000 0.455 79 I N 3.341 123.815 120.570 -0.161 0.000 2.337 79 I HA 0.202 4.371 4.170 -0.000 0.000 0.285 79 I C 1.783 177.799 176.117 -0.169 0.000 1.041 79 I CA -0.848 60.339 61.300 -0.188 0.000 1.199 79 I CB 1.280 39.154 38.000 -0.211 0.000 1.370 79 I HN 0.952 nan 8.210 nan 0.000 0.470 80 S N 4.177 119.778 115.700 -0.164 0.000 2.380 80 S HA -0.183 4.286 4.470 -0.000 0.000 0.229 80 S C 0.904 175.434 174.600 -0.116 0.000 1.043 80 S CA 1.402 59.529 58.200 -0.123 0.000 1.038 80 S CB -0.229 62.903 63.200 -0.113 0.000 0.872 80 S HN 0.760 nan 8.310 nan 0.000 0.456 81 S N 0.316 115.929 115.700 -0.145 0.000 2.737 81 S HA 0.569 5.039 4.470 -0.000 0.000 0.269 81 S C -0.542 173.975 174.600 -0.138 0.000 1.150 81 S CA -0.980 57.150 58.200 -0.118 0.000 1.077 81 S CB 0.562 63.705 63.200 -0.095 0.000 1.075 81 S HN 0.439 nan 8.310 nan 0.000 0.476 82 L N 2.729 123.884 121.223 -0.113 0.000 2.489 82 L HA 0.191 4.530 4.340 -0.000 0.000 0.285 82 L C 0.738 177.562 176.870 -0.078 0.000 1.259 82 L CA 0.446 55.228 54.840 -0.097 0.000 0.828 82 L CB 0.266 42.293 42.059 -0.054 0.000 1.094 82 L HN 0.720 nan 8.230 nan 0.000 0.524 83 E N 1.320 121.492 120.200 -0.047 0.000 2.334 83 E HA 0.292 4.642 4.350 -0.000 0.000 0.256 83 E C -1.909 174.701 176.600 0.017 0.000 0.958 83 E CA -1.689 54.698 56.400 -0.022 0.000 0.821 83 E CB 0.534 30.221 29.700 -0.022 0.000 1.269 83 E HN 0.283 nan 8.360 nan 0.000 0.413 84 P HA -0.132 nan 4.420 nan 0.000 0.216 84 P C 1.010 178.365 177.300 0.092 0.000 1.153 84 P CA 1.335 64.467 63.100 0.053 0.000 0.844 84 P CB 0.204 31.918 31.700 0.023 0.000 0.787 85 E N -0.419 119.803 120.200 0.037 0.000 2.472 85 E HA -0.124 4.226 4.350 -0.000 0.000 0.200 85 E C -0.178 176.403 176.600 -0.031 0.000 1.046 85 E CA 0.934 57.326 56.400 -0.013 0.000 0.871 85 E CB -0.763 28.929 29.700 -0.013 0.000 0.806 85 E HN 0.274 nan 8.360 nan 0.000 0.533 86 D N 1.327 121.766 120.400 0.064 0.000 2.894 86 D HA 0.102 4.741 4.640 -0.000 0.000 0.248 86 D C -0.426 176.015 176.300 0.235 0.000 1.291 86 D CA -0.379 53.722 54.000 0.169 0.000 0.840 86 D CB -0.732 40.205 40.800 0.227 0.000 1.044 86 D HN 0.215 nan 8.370 nan 0.000 0.484 87 F N 1.155 121.172 119.950 0.112 0.000 2.438 87 F HA 0.634 5.161 4.527 -0.000 0.000 0.356 87 F C -0.263 175.590 175.800 0.087 0.000 1.099 87 F CA -1.412 56.650 58.000 0.103 0.000 1.185 87 F CB 0.700 39.723 39.000 0.038 0.000 1.115 87 F HN 0.006 nan 8.300 nan 0.000 0.526 88 A N 3.753 126.741 122.820 0.279 0.000 2.583 88 A HA 0.575 4.895 4.320 -0.000 0.000 0.292 88 A C -1.359 176.254 177.584 0.049 0.000 1.045 88 A CA -0.747 51.274 52.037 -0.027 0.000 0.672 88 A CB 0.487 19.200 19.000 -0.479 0.000 1.283 88 A HN 0.893 nan 8.150 nan 0.000 0.419 89 V N 0.714 120.573 119.914 -0.092 0.000 2.715 89 V HA 0.391 4.510 4.120 -0.000 0.000 0.299 89 V C -0.543 175.304 176.094 -0.411 0.000 1.054 89 V CA 0.333 62.508 62.300 -0.209 0.000 1.077 89 V CB -0.052 31.581 31.823 -0.315 0.000 0.972 89 V HN 0.688 nan 8.190 nan 0.000 0.484 90 Y N 2.713 122.820 120.300 -0.322 0.000 2.462 90 Y HA 0.674 5.224 4.550 -0.001 0.000 0.346 90 Y C -0.579 175.240 175.900 -0.134 0.000 0.976 90 Y CA -0.677 57.341 58.100 -0.137 0.000 1.044 90 Y CB 2.120 40.566 38.460 -0.022 0.000 1.230 90 Y HN 0.544 nan 8.280 nan 0.000 0.455 91 Y N 1.317 121.959 120.300 0.570 0.000 2.442 91 Y HA 0.520 5.070 4.550 -0.000 0.000 0.344 91 Y C -0.223 176.027 175.900 0.584 0.000 0.976 91 Y CA -1.319 57.087 58.100 0.510 0.000 1.040 91 Y CB 1.529 40.176 38.460 0.312 0.000 1.228 91 Y HN 0.731 nan 8.280 nan 0.000 0.451 92 c N 2.066 120.853 118.600 0.311 0.000 2.365 92 c HA 0.710 5.279 4.570 -0.000 0.000 0.351 92 c C -0.506 173.557 174.090 -0.046 0.000 1.240 92 c CA -0.588 55.457 56.329 -0.473 0.000 2.062 92 c CB 1.097 42.907 42.510 -1.167 0.000 2.387 92 c HN 0.839 nan 8.230 nan 0.000 0.537 93 Q N 2.399 122.113 119.800 -0.143 0.000 2.323 93 Q HA 0.405 4.745 4.340 -0.000 0.000 0.271 93 Q C -1.252 174.598 176.000 -0.250 0.000 1.048 93 Q CA -0.008 55.684 55.803 -0.186 0.000 0.792 93 Q CB 2.166 30.781 28.738 -0.205 0.000 1.280 93 Q HN 0.999 nan 8.270 nan 0.000 0.441 94 Q N 1.429 121.094 119.800 -0.224 0.000 2.256 94 Q HA 0.642 4.981 4.340 -0.000 0.000 0.254 94 Q C 0.161 176.124 176.000 -0.060 0.000 0.916 94 Q CA -0.129 55.593 55.803 -0.136 0.000 0.932 94 Q CB 1.431 30.124 28.738 -0.076 0.000 1.207 94 Q HN 0.702 nan 8.270 nan 0.000 0.426 95 G N 2.300 111.094 108.800 -0.011 0.000 3.651 95 G HA2 -0.039 3.920 3.960 -0.000 0.000 0.279 95 G HA3 -0.039 3.920 3.960 -0.000 0.000 0.279 95 G C 0.609 175.532 174.900 0.039 0.000 1.024 95 G CA -0.083 44.983 45.100 -0.057 0.000 0.813 95 G HN 0.635 nan 8.290 nan 0.000 0.518 96 N N 1.897 120.653 118.700 0.093 0.000 2.028 96 N HA -0.071 4.669 4.740 -0.000 0.000 0.194 96 N C 0.926 176.447 175.510 0.019 0.000 1.050 96 N CA 1.563 54.622 53.050 0.015 0.000 0.848 96 N CB 0.087 38.668 38.487 0.157 0.000 1.038 96 N HN 0.593 nan 8.380 nan 0.000 0.423 97 E N -1.194 119.036 120.200 0.050 0.000 2.383 97 E HA 0.326 4.675 4.350 -0.000 0.000 0.275 97 E C -1.017 175.388 176.600 -0.326 0.000 0.918 97 E CA -0.938 55.415 56.400 -0.080 0.000 0.764 97 E CB 1.741 31.401 29.700 -0.066 0.000 1.252 97 E HN -0.155 nan 8.360 nan 0.000 0.449 98 V N 2.477 122.009 119.914 -0.636 0.000 2.788 98 V HA 0.090 4.210 4.120 -0.000 0.000 0.307 98 V C -1.935 173.945 176.094 -0.357 0.000 1.069 98 V CA -0.660 61.185 62.300 -0.758 0.000 1.173 98 V CB -0.078 31.372 31.823 -0.621 0.000 0.925 98 V HN 0.672 nan 8.190 nan 0.000 0.492 99 P HA 0.298 nan 4.420 nan 0.000 0.281 99 P C -0.546 176.598 177.300 -0.260 0.000 1.286 99 P CA -0.506 62.407 63.100 -0.313 0.000 0.772 99 P CB 0.101 31.710 31.700 -0.151 0.000 0.862 100 F N 1.675 121.552 119.950 -0.121 0.000 2.635 100 F HA 0.114 4.641 4.527 -0.001 0.000 0.379 100 F C 1.426 177.090 175.800 -0.226 0.000 1.094 100 F CA 0.650 58.535 58.000 -0.191 0.000 1.300 100 F CB -0.649 38.215 39.000 -0.226 0.000 1.035 100 F HN 0.223 nan 8.300 nan 0.000 0.581 101 T N 1.069 115.566 114.554 -0.095 0.000 2.906 101 T HA 0.719 5.069 4.350 -0.000 0.000 0.295 101 T C -0.870 173.639 174.700 -0.318 0.000 1.061 101 T CA -0.911 61.102 62.100 -0.144 0.000 1.000 101 T CB 1.532 70.382 68.868 -0.030 0.000 1.103 101 T HN 0.192 nan 8.240 nan 0.000 0.486 102 F N 0.289 120.233 119.950 -0.010 0.000 2.483 102 F HA 0.661 5.188 4.527 -0.000 0.000 0.329 102 F C 1.375 177.200 175.800 0.041 0.000 1.064 102 F CA -0.615 57.375 58.000 -0.016 0.000 0.986 102 F CB 1.262 40.194 39.000 -0.113 0.000 1.218 102 F HN 0.920 nan 8.300 nan 0.000 0.484 103 G N 0.385 109.371 108.800 0.310 0.000 2.653 103 G HA2 0.186 4.146 3.960 -0.000 0.000 0.265 103 G HA3 0.186 4.146 3.960 -0.000 0.000 0.265 103 G C 0.263 175.367 174.900 0.340 0.000 1.237 103 G CA -0.455 44.811 45.100 0.276 0.000 0.946 103 G HN 0.648 nan 8.290 nan 0.000 0.522 104 Q N -0.073 119.899 119.800 0.287 0.000 2.320 104 Q HA 0.305 4.644 4.340 -0.000 0.000 0.201 104 Q C 0.701 176.918 176.000 0.362 0.000 0.910 104 Q CA 0.716 56.690 55.803 0.285 0.000 0.946 104 Q CB -0.368 28.480 28.738 0.184 0.000 1.062 104 Q HN 1.762 nan 8.270 nan 0.000 0.503 105 G N 0.290 109.325 108.800 0.392 0.000 2.699 105 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.686 105 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.686 105 G C -0.964 173.966 174.900 0.051 0.000 1.301 105 G CA -0.318 44.809 45.100 0.045 0.000 0.816 105 G HN 0.229 nan 8.290 nan 0.000 0.595 106 T N 1.633 116.177 114.554 -0.017 0.000 2.949 106 T HA 0.480 4.830 4.350 -0.000 0.000 0.300 106 T C -0.078 174.677 174.700 0.091 0.000 0.988 106 T CA -0.744 61.402 62.100 0.077 0.000 0.993 106 T CB 1.351 70.290 68.868 0.119 0.000 0.984 106 T HN 0.627 nan 8.240 nan 0.000 0.442 107 K N 2.586 123.043 120.400 0.094 0.000 2.273 107 K HA 0.410 4.730 4.320 -0.000 0.000 0.287 107 K C -0.246 176.452 176.600 0.163 0.000 1.089 107 K CA -0.516 55.848 56.287 0.129 0.000 0.909 107 K CB 0.879 33.445 32.500 0.110 0.000 1.123 107 K HN 0.323 nan 8.250 nan 0.000 0.473 108 V N 3.808 123.865 119.914 0.239 0.000 2.439 108 V HA 0.017 4.137 4.120 -0.000 0.000 0.271 108 V C 0.478 176.712 176.094 0.234 0.000 1.040 108 V CA 0.079 62.514 62.300 0.225 0.000 1.002 108 V CB 0.520 32.516 31.823 0.289 0.000 1.000 108 V HN 0.705 nan 8.190 nan 0.000 0.477 109 E N 4.840 125.133 120.200 0.154 0.000 2.191 109 E HA 0.424 4.773 4.350 -0.000 0.000 0.274 109 E C -0.994 175.649 176.600 0.072 0.000 0.948 109 E CA -0.857 55.610 56.400 0.111 0.000 0.802 109 E CB 1.405 31.188 29.700 0.138 0.000 1.137 109 E HN 0.445 nan 8.360 nan 0.000 0.397 110 I N 3.286 123.846 120.570 -0.018 0.000 2.440 110 I HA 0.258 4.427 4.170 -0.000 0.000 0.294 110 I C 0.645 176.651 176.117 -0.184 0.000 0.995 110 I CA -0.224 61.035 61.300 -0.068 0.000 1.306 110 I CB 0.991 38.949 38.000 -0.071 0.000 1.407 110 I HN 0.462 nan 8.210 nan 0.000 0.501 111 K N 5.290 125.609 120.400 -0.135 0.000 2.132 111 K HA 0.727 5.046 4.320 -0.000 0.000 0.241 111 K C -0.293 176.153 176.600 -0.257 0.000 1.000 111 K CA -0.643 55.554 56.287 -0.151 0.000 0.911 111 K CB 1.959 34.465 32.500 0.009 0.000 1.093 111 K HN 0.739 nan 8.250 nan 0.000 0.460 112 R N -1.575 118.801 120.500 -0.206 0.000 2.829 112 R HA 0.081 4.420 4.340 -0.000 0.000 0.283 112 R C -1.365 174.955 176.300 0.034 0.000 1.013 112 R CA -0.835 55.191 56.100 -0.123 0.000 0.848 112 R CB -0.032 30.132 30.300 -0.227 0.000 1.291 112 R HN 0.689 nan 8.270 nan 0.000 0.496 113 T N -0.091 114.485 114.554 0.037 0.000 2.777 113 T HA 0.051 4.401 4.350 -0.000 0.000 0.273 113 T C 0.843 175.637 174.700 0.156 0.000 1.016 113 T CA -0.359 61.788 62.100 0.080 0.000 1.156 113 T CB 0.083 68.979 68.868 0.047 0.000 1.019 113 T HN 0.391 nan 8.240 nan 0.000 0.503 114 V N 3.240 123.268 119.914 0.190 0.000 2.752 114 V HA 0.341 4.460 4.120 -0.000 0.000 0.306 114 V C 0.952 177.175 176.094 0.214 0.000 1.099 114 V CA 0.601 63.045 62.300 0.241 0.000 1.240 114 V CB -0.504 31.405 31.823 0.143 0.000 0.887 114 V HN 1.276 nan 8.190 nan 0.000 0.499 115 A N 4.856 127.847 122.820 0.285 0.000 2.343 115 A HA 0.851 5.171 4.320 -0.000 0.000 0.316 115 A C 0.074 177.805 177.584 0.245 0.000 1.104 115 A CA -0.205 51.963 52.037 0.218 0.000 0.768 115 A CB 1.345 20.456 19.000 0.184 0.000 1.213 115 A HN 1.324 nan 8.150 nan 0.000 0.456 116 A N 3.680 126.595 122.820 0.157 0.000 2.371 116 A HA 0.715 5.035 4.320 -0.000 0.000 0.257 116 A C -2.395 175.223 177.584 0.057 0.000 1.089 116 A CA -1.399 50.697 52.037 0.099 0.000 0.794 116 A CB -0.192 18.844 19.000 0.059 0.000 1.029 116 A HN 0.601 nan 8.150 nan 0.000 0.488 117 P HA 0.214 nan 4.420 nan 0.000 0.285 117 P C -0.508 176.735 177.300 -0.096 0.000 1.259 117 P CA -0.174 62.893 63.100 -0.055 0.000 0.794 117 P CB 1.118 32.613 31.700 -0.341 0.000 0.940 118 S N 1.570 117.233 115.700 -0.061 0.000 2.505 118 S HA 0.263 4.733 4.470 -0.000 0.000 0.276 118 S C 0.301 174.695 174.600 -0.343 0.000 1.274 118 S CA -0.351 57.724 58.200 -0.210 0.000 1.053 118 S CB 0.136 63.263 63.200 -0.122 0.000 0.919 118 S HN 0.218 nan 8.310 nan 0.000 0.490 119 V N 4.697 124.285 119.914 -0.543 0.000 2.628 119 V HA 0.618 4.738 4.120 -0.000 0.000 0.306 119 V C -0.822 174.866 176.094 -0.676 0.000 1.045 119 V CA -0.589 61.442 62.300 -0.447 0.000 0.905 119 V CB 1.408 33.043 31.823 -0.314 0.000 0.997 119 V HN 0.801 nan 8.190 nan 0.000 0.436 120 F N 4.012 123.894 119.950 -0.114 0.000 2.565 120 F HA 0.695 5.221 4.527 -0.000 0.000 0.313 120 F C -0.394 175.194 175.800 -0.354 0.000 1.091 120 F CA -0.679 57.180 58.000 -0.234 0.000 0.915 120 F CB 2.135 41.027 39.000 -0.180 0.000 1.208 120 F HN 0.339 nan 8.300 nan 0.000 0.453 121 I N 2.608 122.990 120.570 -0.313 0.000 2.569 121 I HA 0.587 4.757 4.170 -0.000 0.000 0.296 121 I C -1.777 174.101 176.117 -0.399 0.000 1.028 121 I CA -0.791 60.396 61.300 -0.188 0.000 1.082 121 I CB 1.232 39.270 38.000 0.062 0.000 1.264 121 I HN 0.434 nan 8.210 nan 0.000 0.429 122 F N 8.207 128.377 119.950 0.366 0.000 2.577 122 F HA 0.465 4.992 4.527 -0.000 0.000 0.344 122 F C -2.210 173.703 175.800 0.188 0.000 1.145 122 F CA -1.850 56.286 58.000 0.227 0.000 0.996 122 F CB 1.616 40.700 39.000 0.141 0.000 1.248 122 F HN 0.289 nan 8.300 nan 0.000 0.447 123 P HA 0.114 nan 4.420 nan 0.000 0.268 123 P C -2.627 174.603 177.300 -0.117 0.000 1.205 123 P CA -1.203 61.757 63.100 -0.233 0.000 0.771 123 P CB 0.174 31.468 31.700 -0.677 0.000 0.858 124 P HA 0.040 nan 4.420 nan 0.000 0.271 124 P C 0.295 177.491 177.300 -0.174 0.000 1.220 124 P CA 0.017 62.976 63.100 -0.235 0.000 0.768 124 P CB 0.111 31.537 31.700 -0.458 0.000 0.848 125 S N 1.520 117.145 115.700 -0.124 0.000 2.558 125 S HA -0.043 4.427 4.470 -0.000 0.000 0.293 125 S C 0.865 175.416 174.600 -0.082 0.000 1.292 125 S CA -0.007 58.138 58.200 -0.092 0.000 1.063 125 S CB 0.212 63.364 63.200 -0.081 0.000 0.831 125 S HN 0.325 nan 8.310 nan 0.000 0.499 126 D N 1.576 121.942 120.400 -0.057 0.000 2.133 126 D HA -0.151 4.489 4.640 -0.000 0.000 0.195 126 D C 1.813 178.092 176.300 -0.035 0.000 0.997 126 D CA 1.935 55.913 54.000 -0.036 0.000 0.840 126 D CB -0.161 40.625 40.800 -0.023 0.000 0.947 126 D HN 0.913 nan 8.370 nan 0.000 0.452 127 E N -0.029 120.147 120.200 -0.039 0.000 2.150 127 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 127 E C 1.956 178.531 176.600 -0.042 0.000 0.985 127 E CA 0.680 57.059 56.400 -0.035 0.000 0.814 127 E CB 0.052 29.732 29.700 -0.034 0.000 0.752 127 E HN 0.302 nan 8.360 nan 0.000 0.466 128 Q N 0.339 120.104 119.800 -0.058 0.000 2.079 128 Q HA -0.153 4.187 4.340 -0.000 0.000 0.200 128 Q C 2.364 178.322 176.000 -0.070 0.000 0.974 128 Q CA 0.855 56.617 55.803 -0.068 0.000 0.840 128 Q CB -0.001 28.684 28.738 -0.089 0.000 0.898 128 Q HN 0.361 nan 8.270 nan 0.000 0.430 129 L N 0.743 121.920 121.223 -0.076 0.000 1.990 129 L HA -0.241 4.099 4.340 -0.000 0.000 0.213 129 L C 2.088 178.945 176.870 -0.021 0.000 1.072 129 L CA 1.717 56.524 54.840 -0.056 0.000 0.755 129 L CB -0.162 41.882 42.059 -0.025 0.000 0.889 129 L HN 0.121 nan 8.230 nan 0.000 0.432 130 K N -0.797 119.594 120.400 -0.016 0.000 2.555 130 K HA -0.062 4.257 4.320 -0.000 0.000 0.193 130 K C 1.953 178.545 176.600 -0.013 0.000 1.032 130 K CA 0.904 57.187 56.287 -0.008 0.000 1.004 130 K CB -0.049 32.448 32.500 -0.006 0.000 0.804 130 K HN 0.381 nan 8.250 nan 0.000 0.496 131 S N -1.193 114.494 115.700 -0.021 0.000 2.458 131 S HA 0.113 4.583 4.470 -0.000 0.000 0.223 131 S C 1.513 176.103 174.600 -0.018 0.000 1.019 131 S CA 0.753 58.941 58.200 -0.021 0.000 0.937 131 S CB 0.508 63.691 63.200 -0.029 0.000 0.788 131 S HN 0.367 nan 8.310 nan 0.000 0.511 132 G N 0.369 109.158 108.800 -0.019 0.000 3.505 132 G HA2 0.032 3.992 3.960 -0.000 0.000 0.210 132 G HA3 0.032 3.992 3.960 -0.000 0.000 0.210 132 G C 0.202 175.092 174.900 -0.015 0.000 1.047 132 G CA 0.118 45.211 45.100 -0.012 0.000 0.884 132 G HN 1.098 nan 8.290 nan 0.000 0.434 133 T N -0.940 113.593 114.554 -0.035 0.000 2.924 133 T HA 0.858 5.207 4.350 -0.000 0.000 0.291 133 T C -0.322 174.313 174.700 -0.109 0.000 1.045 133 T CA 0.187 62.255 62.100 -0.053 0.000 1.015 133 T CB 2.434 71.271 68.868 -0.050 0.000 1.103 133 T HN 1.580 nan 8.240 nan 0.000 0.496 134 A N 1.215 123.937 122.820 -0.163 0.000 2.342 134 A HA 0.748 5.068 4.320 -0.000 0.000 0.323 134 A C -0.213 177.201 177.584 -0.282 0.000 1.125 134 A CA -0.857 50.979 52.037 -0.335 0.000 0.785 134 A CB 1.212 19.797 19.000 -0.690 0.000 1.221 134 A HN 0.810 nan 8.150 nan 0.000 0.463 135 S N 1.181 116.720 115.700 -0.268 0.000 2.707 135 S HA 0.464 4.934 4.470 -0.000 0.000 0.312 135 S C -0.571 173.926 174.600 -0.172 0.000 1.116 135 S CA -0.489 57.598 58.200 -0.189 0.000 1.078 135 S CB 1.206 64.342 63.200 -0.108 0.000 0.997 135 S HN 0.600 nan 8.310 nan 0.000 0.477 136 V N 3.632 123.414 119.914 -0.221 0.000 2.383 136 V HA 0.408 4.527 4.120 -0.000 0.000 0.275 136 V C -0.047 176.102 176.094 0.090 0.000 1.036 136 V CA -0.654 61.589 62.300 -0.095 0.000 0.889 136 V CB 1.238 32.923 31.823 -0.231 0.000 0.985 136 V HN 0.636 nan 8.190 nan 0.000 0.459 137 V N 4.590 124.725 119.914 0.369 0.000 2.370 137 V HA 0.311 4.431 4.120 -0.000 0.000 0.283 137 V C 0.023 176.489 176.094 0.620 0.000 1.023 137 V CA -0.416 62.176 62.300 0.487 0.000 0.857 137 V CB 1.551 33.606 31.823 0.386 0.000 0.985 137 V HN 1.039 nan 8.190 nan 0.000 0.443 138 c N 7.932 126.879 118.600 0.578 0.000 2.281 138 c HA 0.781 5.351 4.570 -0.000 0.000 0.325 138 c C -0.432 173.766 174.090 0.179 0.000 1.282 138 c CA -0.710 55.754 56.329 0.225 0.000 1.640 138 c CB 0.093 42.445 42.510 -0.263 0.000 2.288 138 c HN 0.840 nan 8.230 nan 0.000 0.507 139 L N 7.517 128.854 121.223 0.191 0.000 2.305 139 L HA 0.758 5.098 4.340 -0.000 0.000 0.284 139 L C -1.198 175.755 176.870 0.138 0.000 1.013 139 L CA -0.110 54.875 54.840 0.241 0.000 0.819 139 L CB 1.146 43.456 42.059 0.418 0.000 1.227 139 L HN 0.554 nan 8.230 nan 0.000 0.417 140 L N 4.924 126.204 121.223 0.094 0.000 2.275 140 L HA 0.502 4.841 4.340 -0.000 0.000 0.288 140 L C -0.186 176.841 176.870 0.262 0.000 1.046 140 L CA 0.031 54.886 54.840 0.025 0.000 0.805 140 L CB 0.924 42.815 42.059 -0.280 0.000 1.193 140 L HN 0.707 nan 8.230 nan 0.000 0.426 141 N N 3.621 122.472 118.700 0.252 0.000 2.443 141 N HA 0.373 5.113 4.740 -0.000 0.000 0.269 141 N C -1.088 174.596 175.510 0.291 0.000 0.985 141 N CA -0.271 52.969 53.050 0.317 0.000 0.921 141 N CB 0.502 39.234 38.487 0.408 0.000 1.195 141 N HN 0.453 nan 8.380 nan 0.000 0.492 142 N N 2.377 121.243 118.700 0.277 0.000 2.643 142 N HA -0.196 4.544 4.740 -0.000 0.000 0.267 142 N C -1.501 174.136 175.510 0.212 0.000 1.158 142 N CA 0.969 54.114 53.050 0.158 0.000 0.684 142 N CB -1.423 37.131 38.487 0.112 0.000 0.879 142 N HN 0.539 nan 8.380 nan 0.000 0.553 143 F N -0.851 119.131 119.950 0.054 0.000 2.629 143 F HA 0.835 5.362 4.527 -0.000 0.000 0.316 143 F C -1.021 174.913 175.800 0.223 0.000 1.081 143 F CA -1.248 56.776 58.000 0.041 0.000 0.954 143 F CB 1.584 40.477 39.000 -0.179 0.000 1.337 143 F HN 0.053 nan 8.300 nan 0.000 0.474 144 Y N 2.383 122.842 120.300 0.264 0.000 2.424 144 Y HA 0.570 5.120 4.550 -0.001 0.000 0.323 144 Y C -3.090 173.064 175.900 0.424 0.000 1.174 144 Y CA -1.922 56.337 58.100 0.265 0.000 1.060 144 Y CB 2.539 41.033 38.460 0.057 0.000 1.314 144 Y HN 0.516 nan 8.280 nan 0.000 0.439 145 P HA 0.317 nan 4.420 nan 0.000 0.332 145 P C 0.096 177.499 177.300 0.172 0.000 1.298 145 P CA -0.237 62.408 63.100 -0.758 0.000 0.755 145 P CB 1.587 32.789 31.700 -0.831 0.000 1.465 146 R N -0.349 120.180 120.500 0.049 0.000 2.119 146 R HA -0.032 4.307 4.340 -0.000 0.000 0.222 146 R C 0.453 176.882 176.300 0.216 0.000 1.088 146 R CA 0.543 56.651 56.100 0.012 0.000 0.984 146 R CB -0.486 29.472 30.300 -0.570 0.000 0.884 146 R HN 0.470 nan 8.270 nan 0.000 0.447 147 E N 0.764 121.018 120.200 0.090 0.000 2.585 147 E HA 0.075 4.424 4.350 -0.000 0.000 0.252 147 E C -1.541 175.155 176.600 0.160 0.000 0.981 147 E CA 0.408 56.845 56.400 0.063 0.000 0.943 147 E CB 0.540 30.223 29.700 -0.028 0.000 0.923 147 E HN 0.329 nan 8.360 nan 0.000 0.486 148 A N 4.524 127.400 122.820 0.093 0.000 2.566 148 A HA 0.483 4.802 4.320 -0.000 0.000 0.297 148 A C -1.260 176.309 177.584 -0.024 0.000 1.059 148 A CA -0.895 51.171 52.037 0.049 0.000 0.691 148 A CB 1.229 20.198 19.000 -0.052 0.000 1.282 148 A HN 0.562 nan 8.150 nan 0.000 0.401 149 K N 0.642 121.012 120.400 -0.049 0.000 2.159 149 K HA 0.671 4.991 4.320 -0.000 0.000 0.266 149 K C -1.450 175.082 176.600 -0.113 0.000 0.975 149 K CA -0.424 55.822 56.287 -0.067 0.000 0.865 149 K CB 1.705 34.170 32.500 -0.059 0.000 1.087 149 K HN 1.042 nan 8.250 nan 0.000 0.446 150 V N 5.860 125.698 119.914 -0.126 0.000 2.568 150 V HA 0.195 4.315 4.120 -0.000 0.000 0.276 150 V C -1.536 174.423 176.094 -0.225 0.000 1.002 150 V CA -0.436 61.739 62.300 -0.209 0.000 0.879 150 V CB 1.406 33.074 31.823 -0.258 0.000 1.040 150 V HN 0.876 nan 8.190 nan 0.000 0.457 151 Q N 4.772 124.453 119.800 -0.198 0.000 2.243 151 Q HA 0.366 4.706 4.340 -0.000 0.000 0.252 151 Q C -1.167 174.723 176.000 -0.183 0.000 0.909 151 Q CA -0.316 55.413 55.803 -0.123 0.000 0.922 151 Q CB 1.995 30.694 28.738 -0.065 0.000 1.215 151 Q HN 0.742 nan 8.270 nan 0.000 0.427 152 W N 2.305 123.588 121.300 -0.028 0.000 2.316 152 W HA 0.280 4.940 4.660 -0.001 0.000 0.311 152 W C 0.181 176.657 176.519 -0.072 0.000 1.217 152 W CA -0.333 56.993 57.345 -0.031 0.000 1.199 152 W CB 0.954 30.419 29.460 0.008 0.000 1.202 152 W HN 0.234 nan 8.180 nan 0.000 0.528 153 K N 2.887 123.379 120.400 0.155 0.000 2.426 153 K HA 0.566 4.885 4.320 -0.000 0.000 0.254 153 K C -1.364 175.162 176.600 -0.123 0.000 0.936 153 K CA -0.964 55.317 56.287 -0.010 0.000 0.801 153 K CB 2.331 34.797 32.500 -0.056 0.000 1.139 153 K HN 0.138 nan 8.250 nan 0.000 0.424 154 V N 3.394 123.151 119.914 -0.261 0.000 2.357 154 V HA 0.110 4.230 4.120 -0.000 0.000 0.281 154 V C -0.627 175.172 176.094 -0.492 0.000 1.015 154 V CA -0.794 61.176 62.300 -0.550 0.000 0.827 154 V CB 1.127 32.479 31.823 -0.784 0.000 1.018 154 V HN 0.879 nan 8.190 nan 0.000 0.432 155 D N 4.089 124.277 120.400 -0.354 0.000 2.699 155 D HA -0.218 4.422 4.640 -0.000 0.000 0.239 155 D C 0.908 177.114 176.300 -0.156 0.000 1.136 155 D CA 1.318 55.196 54.000 -0.202 0.000 0.668 155 D CB -0.980 39.721 40.800 -0.166 0.000 1.060 155 D HN 1.265 nan 8.370 nan 0.000 0.429 156 N N -2.561 116.053 118.700 -0.144 0.000 2.677 156 N HA -0.276 4.464 4.740 -0.000 0.000 0.249 156 N C -0.427 175.024 175.510 -0.098 0.000 1.073 156 N CA 1.308 54.295 53.050 -0.104 0.000 0.737 156 N CB -0.823 37.618 38.487 -0.076 0.000 0.999 156 N HN 0.569 nan 8.380 nan 0.000 0.543 157 A N 0.097 122.838 122.820 -0.131 0.000 2.304 157 A HA 0.600 4.920 4.320 -0.000 0.000 0.323 157 A C 0.198 177.729 177.584 -0.089 0.000 1.195 157 A CA -0.780 51.193 52.037 -0.107 0.000 0.826 157 A CB 0.951 19.875 19.000 -0.127 0.000 1.184 157 A HN 0.391 nan 8.150 nan 0.000 0.496 158 L N 2.016 123.210 121.223 -0.047 0.000 2.410 158 L HA 0.176 4.516 4.340 -0.000 0.000 0.273 158 L C -0.016 176.854 176.870 0.001 0.000 1.152 158 L CA 0.003 54.835 54.840 -0.013 0.000 0.855 158 L CB 0.904 42.960 42.059 -0.005 0.000 1.129 158 L HN 0.829 nan 8.230 nan 0.000 0.463 159 Q N 2.198 122.024 119.800 0.042 0.000 2.266 159 Q HA 0.520 4.860 4.340 -0.000 0.000 0.261 159 Q C -1.016 175.035 176.000 0.084 0.000 0.985 159 Q CA -0.377 55.458 55.803 0.054 0.000 0.873 159 Q CB 2.224 30.996 28.738 0.057 0.000 1.306 159 Q HN 0.657 nan 8.270 nan 0.000 0.447 160 S N -0.395 115.342 115.700 0.062 0.000 2.543 160 S HA 0.745 5.214 4.470 -0.000 0.000 0.271 160 S C 0.353 174.985 174.600 0.053 0.000 1.148 160 S CA -0.230 58.010 58.200 0.066 0.000 0.914 160 S CB 1.593 64.822 63.200 0.048 0.000 1.096 160 S HN 1.037 nan 8.310 nan 0.000 0.471 161 G N 2.913 111.749 108.800 0.060 0.000 2.284 161 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.230 161 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.230 161 G C 0.336 175.261 174.900 0.042 0.000 1.021 161 G CA 0.242 45.370 45.100 0.047 0.000 0.619 161 G HN 1.336 nan 8.290 nan 0.000 0.510 162 N N 1.079 119.801 118.700 0.038 0.000 2.410 162 N HA 0.412 5.152 4.740 -0.000 0.000 0.231 162 N C 0.204 175.713 175.510 -0.003 0.000 1.172 162 N CA 0.795 53.852 53.050 0.012 0.000 0.849 162 N CB 0.029 38.515 38.487 -0.002 0.000 1.116 162 N HN 1.167 nan 8.380 nan 0.000 0.485 163 S N -1.936 113.792 115.700 0.047 0.000 2.552 163 S HA 0.504 4.974 4.470 -0.000 0.000 0.272 163 S C -1.365 173.301 174.600 0.110 0.000 1.150 163 S CA -1.084 57.164 58.200 0.081 0.000 0.849 163 S CB 1.675 64.974 63.200 0.165 0.000 1.113 163 S HN 0.155 nan 8.310 nan 0.000 0.458 164 Q N 0.408 120.279 119.800 0.118 0.000 2.356 164 Q HA 0.511 4.851 4.340 -0.000 0.000 0.270 164 Q C -1.233 174.845 176.000 0.129 0.000 1.058 164 Q CA -0.604 55.261 55.803 0.104 0.000 0.802 164 Q CB 2.543 31.325 28.738 0.073 0.000 1.303 164 Q HN 0.704 nan 8.270 nan 0.000 0.444 165 E N 0.723 120.989 120.200 0.109 0.000 2.277 165 E HA 0.491 4.841 4.350 -0.000 0.000 0.274 165 E C -0.894 175.759 176.600 0.088 0.000 1.022 165 E CA -0.371 56.093 56.400 0.106 0.000 0.853 165 E CB 1.760 31.509 29.700 0.082 0.000 1.086 165 E HN 0.258 nan 8.360 nan 0.000 0.397 166 S N 1.319 117.077 115.700 0.097 0.000 2.526 166 S HA 0.555 5.025 4.470 -0.000 0.000 0.293 166 S C -1.260 173.394 174.600 0.091 0.000 1.092 166 S CA -0.673 57.577 58.200 0.083 0.000 0.980 166 S CB 1.234 64.484 63.200 0.082 0.000 1.048 166 S HN 0.241 nan 8.310 nan 0.000 0.483 167 V N 3.567 123.522 119.914 0.069 0.000 2.638 167 V HA 0.498 4.617 4.120 -0.000 0.000 0.306 167 V C 0.693 176.828 176.094 0.069 0.000 1.052 167 V CA -0.888 61.452 62.300 0.066 0.000 0.885 167 V CB 1.609 33.432 31.823 0.000 0.000 0.999 167 V HN 1.036 nan 8.190 nan 0.000 0.424 168 T N 1.295 115.906 114.554 0.095 0.000 2.773 168 T HA 0.421 4.771 4.350 -0.000 0.000 0.337 168 T C 0.165 174.940 174.700 0.125 0.000 1.086 168 T CA -0.052 62.108 62.100 0.099 0.000 0.998 168 T CB 1.107 70.030 68.868 0.092 0.000 1.281 168 T HN 0.670 nan 8.240 nan 0.000 0.525 169 E N -0.547 119.715 120.200 0.104 0.000 3.262 169 E HA 0.256 4.605 4.350 -0.000 0.000 0.257 169 E C -0.304 176.245 176.600 -0.084 0.000 1.195 169 E CA -0.615 55.824 56.400 0.064 0.000 1.160 169 E CB 0.670 30.414 29.700 0.074 0.000 1.416 169 E HN 0.612 nan 8.360 nan 0.000 0.630 170 Q N 0.659 120.184 119.800 -0.458 0.000 2.452 170 Q HA 0.212 4.552 4.340 -0.000 0.000 0.230 170 Q C -0.961 174.898 176.000 -0.234 0.000 1.180 170 Q CA 0.171 55.606 55.803 -0.613 0.000 0.914 170 Q CB -0.059 28.113 28.738 -0.943 0.000 1.408 170 Q HN 0.633 nan 8.270 nan 0.000 0.520 171 D N 1.752 122.066 120.400 -0.143 0.000 2.359 171 D HA 0.043 4.683 4.640 -0.000 0.000 0.273 171 D C 0.780 177.065 176.300 -0.024 0.000 1.362 171 D CA 0.080 54.063 54.000 -0.028 0.000 1.010 171 D CB 0.331 41.117 40.800 -0.024 0.000 1.090 171 D HN 0.467 nan 8.370 nan 0.000 0.521 172 S N 0.013 115.744 115.700 0.052 0.000 2.699 172 S HA 0.364 4.834 4.470 -0.000 0.000 0.251 172 S C 1.750 176.362 174.600 0.020 0.000 1.179 172 S CA 0.604 58.839 58.200 0.058 0.000 1.200 172 S CB 0.304 63.624 63.200 0.200 0.000 0.848 172 S HN 0.751 nan 8.310 nan 0.000 0.472 173 K N 1.643 122.040 120.400 -0.006 0.000 1.995 173 K HA 0.063 4.382 4.320 -0.000 0.000 0.207 173 K C 0.530 177.105 176.600 -0.041 0.000 1.041 173 K CA 1.349 57.626 56.287 -0.017 0.000 0.942 173 K CB -0.951 nan 32.500 nan 0.000 0.731 173 K HN 0.814 nan 8.250 nan 0.000 0.439 174 D N 0.066 120.427 120.400 -0.065 0.000 2.168 174 D HA 0.254 4.894 4.640 -0.000 0.000 0.246 174 D C -0.783 175.407 176.300 -0.183 0.000 1.050 174 D CA -0.544 53.391 54.000 -0.108 0.000 0.857 174 D CB 1.858 42.603 40.800 -0.091 0.000 1.169 174 D HN 0.076 nan 8.370 nan 0.000 0.453 175 S N 1.011 116.555 115.700 -0.260 0.000 3.305 175 S HA 0.020 4.490 4.470 -0.000 0.000 0.248 175 S C 0.588 174.813 174.600 -0.626 0.000 1.288 175 S CA 0.041 58.000 58.200 -0.402 0.000 1.249 175 S CB -0.543 62.419 63.200 -0.398 0.000 1.116 175 S HN 0.466 nan 8.310 nan 0.000 0.465 176 T N 0.577 114.847 114.554 -0.474 0.000 2.934 176 T HA 0.588 4.937 4.350 -0.000 0.000 0.283 176 T C -0.524 173.845 174.700 -0.551 0.000 1.005 176 T CA -0.388 61.442 62.100 -0.450 0.000 1.041 176 T CB 0.461 69.207 68.868 -0.203 0.000 1.042 176 T HN 0.297 nan 8.240 nan 0.000 0.505 177 Y N 0.350 120.423 120.300 -0.378 0.000 2.631 177 Y HA 0.645 5.195 4.550 -0.001 0.000 0.328 177 Y C 0.613 176.221 175.900 -0.488 0.000 1.118 177 Y CA -0.852 56.958 58.100 -0.482 0.000 1.206 177 Y CB 2.233 40.292 38.460 -0.668 0.000 1.337 177 Y HN 0.513 nan 8.280 nan 0.000 0.515 178 S N 1.258 116.948 115.700 -0.015 0.000 2.562 178 S HA 0.527 4.997 4.470 -0.000 0.000 0.274 178 S C -1.933 172.838 174.600 0.284 0.000 1.160 178 S CA -0.673 57.658 58.200 0.220 0.000 0.933 178 S CB 1.306 64.618 63.200 0.187 0.000 1.100 178 S HN 0.548 nan 8.310 nan 0.000 0.468 179 L N 3.269 124.738 121.223 0.411 0.000 2.401 179 L HA 0.900 5.240 4.340 -0.000 0.000 0.266 179 L C -0.854 176.136 176.870 0.200 0.000 0.991 179 L CA -0.273 54.731 54.840 0.272 0.000 0.818 179 L CB 2.053 44.289 42.059 0.294 0.000 1.321 179 L HN 0.682 nan 8.230 nan 0.000 0.413 180 S N 1.940 117.741 115.700 0.169 0.000 2.596 180 S HA 0.525 4.995 4.470 -0.000 0.000 0.318 180 S C -0.567 174.144 174.600 0.185 0.000 1.097 180 S CA -0.595 57.715 58.200 0.182 0.000 1.080 180 S CB 1.527 64.838 63.200 0.184 0.000 0.991 180 S HN 0.684 nan 8.310 nan 0.000 0.471 181 S N 2.081 117.910 115.700 0.215 0.000 2.480 181 S HA 0.590 5.060 4.470 -0.000 0.000 0.286 181 S C -0.286 174.617 174.600 0.505 0.000 1.180 181 S CA -0.325 58.062 58.200 0.312 0.000 1.075 181 S CB 1.029 64.356 63.200 0.212 0.000 0.996 181 S HN 0.853 nan 8.310 nan 0.000 0.487 182 T N 6.179 120.970 114.554 0.395 0.000 3.226 182 T HA 0.308 4.657 4.350 -0.000 0.000 0.378 182 T C -0.665 174.056 174.700 0.035 0.000 1.380 182 T CA -0.552 61.688 62.100 0.234 0.000 1.396 182 T CB -0.272 68.685 68.868 0.148 0.000 1.044 182 T HN 0.637 nan 8.240 nan 0.000 0.586 183 L N 6.043 127.109 121.223 -0.262 0.000 2.500 183 L HA 0.436 4.776 4.340 -0.000 0.000 0.272 183 L C 0.637 177.319 176.870 -0.313 0.000 1.149 183 L CA 0.508 55.021 54.840 -0.544 0.000 0.897 183 L CB 0.513 41.727 42.059 -1.409 0.000 1.178 183 L HN 0.615 nan 8.230 nan 0.000 0.473 184 T N 4.461 118.911 114.554 -0.172 0.000 2.756 184 T HA 0.650 5.000 4.350 -0.000 0.000 0.290 184 T C -0.371 174.283 174.700 -0.076 0.000 0.985 184 T CA -0.674 61.359 62.100 -0.112 0.000 0.955 184 T CB 0.469 69.300 68.868 -0.062 0.000 0.930 184 T HN 0.483 nan 8.240 nan 0.000 0.451 185 L N 2.875 124.058 121.223 -0.067 0.000 2.354 185 L HA 0.667 5.006 4.340 -0.000 0.000 0.264 185 L C 0.593 177.470 176.870 0.013 0.000 1.008 185 L CA -1.226 53.620 54.840 0.011 0.000 0.819 185 L CB 2.375 44.497 42.059 0.104 0.000 1.339 185 L HN 0.844 nan 8.230 nan 0.000 0.420 186 S N 0.787 116.515 115.700 0.047 0.000 2.580 186 S HA 0.150 4.619 4.470 -0.000 0.000 0.274 186 S C 1.032 175.678 174.600 0.077 0.000 1.329 186 S CA -0.293 57.932 58.200 0.041 0.000 1.036 186 S CB 1.147 64.369 63.200 0.036 0.000 0.919 186 S HN 0.752 nan 8.310 nan 0.000 0.515 187 K N 2.715 123.149 120.400 0.056 0.000 2.049 187 K HA -0.274 4.046 4.320 -0.000 0.000 0.219 187 K C 2.187 178.852 176.600 0.109 0.000 1.056 187 K CA 2.037 58.378 56.287 0.090 0.000 0.946 187 K CB -1.129 31.401 32.500 0.051 0.000 0.723 187 K HN 0.838 nan 8.250 nan 0.000 0.453 188 A N 1.652 124.509 122.820 0.061 0.000 1.869 188 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 188 A C 1.838 179.440 177.584 0.031 0.000 1.203 188 A CA 2.413 54.471 52.037 0.036 0.000 0.638 188 A CB -0.907 18.105 19.000 0.020 0.000 0.831 188 A HN 0.564 nan 8.150 nan 0.000 0.450 189 D N -1.967 118.469 120.400 0.059 0.000 2.117 189 D HA -0.133 4.506 4.640 -0.000 0.000 0.198 189 D C 1.761 178.131 176.300 0.116 0.000 0.982 189 D CA 1.681 55.714 54.000 0.055 0.000 0.828 189 D CB -0.621 40.244 40.800 0.108 0.000 0.967 189 D HN 0.665 nan 8.370 nan 0.000 0.464 190 Y N 2.151 122.509 120.300 0.096 0.000 2.274 190 Y HA -0.157 4.392 4.550 -0.000 0.000 0.290 190 Y C 1.425 177.424 175.900 0.165 0.000 1.145 190 Y CA 1.490 59.698 58.100 0.180 0.000 1.203 190 Y CB -0.045 38.439 38.460 0.041 0.000 0.984 190 Y HN 0.043 nan 8.280 nan 0.000 0.533 191 E N 0.889 121.028 120.200 -0.102 0.000 2.394 191 E HA 0.061 4.411 4.350 -0.000 0.000 0.191 191 E C 0.418 176.937 176.600 -0.135 0.000 1.044 191 E CA -0.060 56.222 56.400 -0.196 0.000 0.939 191 E CB -0.249 29.405 29.700 -0.077 0.000 1.089 191 E HN 0.629 nan 8.360 nan 0.000 0.456 192 K N 0.358 120.647 120.400 -0.185 0.000 2.618 192 K HA 0.243 4.563 4.320 -0.000 0.000 0.207 192 K C -0.457 175.870 176.600 -0.455 0.000 1.058 192 K CA -0.517 55.608 56.287 -0.270 0.000 1.086 192 K CB 0.256 32.594 32.500 -0.270 0.000 0.827 192 K HN 0.019 nan 8.250 nan 0.000 0.481 193 H N -0.081 118.981 119.070 -0.013 0.000 2.985 193 H HA 0.283 4.839 4.556 -0.001 0.000 0.360 193 H C -0.389 174.951 175.328 0.019 0.000 1.221 193 H CA -0.893 55.143 56.048 -0.021 0.000 1.121 193 H CB 2.533 32.250 29.762 -0.075 0.000 1.854 193 H HN -0.011 nan 8.280 nan 0.000 0.551 194 K N 0.351 120.839 120.400 0.146 0.000 2.344 194 K HA 0.263 4.582 4.320 -0.000 0.000 0.229 194 K C -0.279 176.440 176.600 0.199 0.000 1.112 194 K CA 0.269 56.636 56.287 0.135 0.000 0.850 194 K CB 0.413 32.958 32.500 0.075 0.000 1.311 194 K HN 0.215 nan 8.250 nan 0.000 0.448 195 V N 2.939 122.882 119.914 0.049 0.000 2.385 195 V HA 0.237 4.357 4.120 -0.000 0.000 0.269 195 V C -1.029 174.971 176.094 -0.156 0.000 1.043 195 V CA -0.400 61.908 62.300 0.014 0.000 0.906 195 V CB 0.334 32.141 31.823 -0.028 0.000 0.995 195 V HN 0.196 nan 8.190 nan 0.000 0.467 196 Y N 3.065 123.183 120.300 -0.304 0.000 2.341 196 Y HA 0.748 5.298 4.550 -0.000 0.000 0.337 196 Y C 0.350 175.966 175.900 -0.474 0.000 1.014 196 Y CA -0.408 57.447 58.100 -0.408 0.000 1.111 196 Y CB 2.039 40.176 38.460 -0.540 0.000 1.194 196 Y HN 0.717 nan 8.280 nan 0.000 0.462 197 A N 1.800 124.598 122.820 -0.037 0.000 2.517 197 A HA 0.636 4.956 4.320 -0.000 0.000 0.297 197 A C -0.933 176.644 177.584 -0.012 0.000 1.050 197 A CA -0.843 51.163 52.037 -0.051 0.000 0.694 197 A CB 0.158 19.093 19.000 -0.108 0.000 1.277 197 A HN 0.960 nan 8.150 nan 0.000 0.400 198 c N 0.796 119.233 118.600 -0.273 0.000 2.364 198 c HA 0.906 5.476 4.570 -0.000 0.000 0.356 198 c C -0.130 173.746 174.090 -0.356 0.000 1.201 198 c CA -0.523 55.446 56.329 -0.600 0.000 2.227 198 c CB 0.913 42.708 42.510 -1.193 0.000 2.387 198 c HN 1.001 nan 8.230 nan 0.000 0.546 199 E N 1.426 121.432 120.200 -0.324 0.000 2.272 199 E HA 0.668 5.018 4.350 -0.000 0.000 0.269 199 E C -1.699 174.766 176.600 -0.225 0.000 0.877 199 E CA -0.483 55.783 56.400 -0.224 0.000 0.755 199 E CB 2.238 31.842 29.700 -0.159 0.000 1.192 199 E HN 0.740 nan 8.360 nan 0.000 0.422 200 V N 2.831 122.627 119.914 -0.197 0.000 2.588 200 V HA 0.437 4.557 4.120 -0.000 0.000 0.304 200 V C -0.338 175.677 176.094 -0.130 0.000 1.042 200 V CA -0.739 61.448 62.300 -0.190 0.000 0.877 200 V CB 1.880 33.559 31.823 -0.241 0.000 0.996 200 V HN 0.737 nan 8.190 nan 0.000 0.425 201 T N 3.470 117.964 114.554 -0.100 0.000 2.823 201 T HA 0.730 5.079 4.350 -0.000 0.000 0.279 201 T C -0.931 173.769 174.700 -0.001 0.000 0.998 201 T CA -0.446 61.620 62.100 -0.056 0.000 0.994 201 T CB 1.117 69.949 68.868 -0.059 0.000 0.960 201 T HN 0.938 nan 8.240 nan 0.000 0.448 202 H N 0.363 119.366 119.070 -0.112 0.000 3.094 202 H HA 0.232 4.788 4.556 -0.001 0.000 0.346 202 H C 0.802 176.091 175.328 -0.064 0.000 1.238 202 H CA -0.509 55.478 56.048 -0.101 0.000 1.209 202 H CB 1.297 30.969 29.762 -0.150 0.000 1.911 202 H HN 0.517 nan 8.280 nan 0.000 0.540 203 Q N 2.194 121.613 119.800 -0.635 0.000 2.290 203 Q HA -0.149 4.191 4.340 -0.000 0.000 0.211 203 Q C 1.437 177.374 176.000 -0.106 0.000 0.991 203 Q CA 1.777 57.361 55.803 -0.366 0.000 0.893 203 Q CB -0.034 28.438 28.738 -0.444 0.000 0.913 203 Q HN 0.798 nan 8.270 nan 0.000 0.428 204 G N -0.507 108.367 108.800 0.122 0.000 2.939 204 G HA2 0.165 4.125 3.960 -0.000 0.000 0.210 204 G HA3 0.165 4.125 3.960 -0.000 0.000 0.210 204 G C 0.366 175.329 174.900 0.105 0.000 1.160 204 G CA -0.246 44.965 45.100 0.184 0.000 0.770 204 G HN 0.070 nan 8.290 nan 0.000 0.543 205 L N 2.060 123.332 121.223 0.082 0.000 2.276 205 L HA 0.185 4.524 4.340 -0.000 0.000 0.286 205 L C 1.632 178.499 176.870 -0.005 0.000 1.024 205 L CA -0.573 54.280 54.840 0.021 0.000 0.826 205 L CB 1.824 43.884 42.059 0.003 0.000 1.211 205 L HN 0.193 nan 8.230 nan 0.000 0.422 206 S N 0.799 116.493 115.700 -0.010 0.000 2.419 206 S HA -0.096 4.373 4.470 -0.000 0.000 0.235 206 S C 0.762 175.348 174.600 -0.024 0.000 1.019 206 S CA 0.728 58.919 58.200 -0.016 0.000 0.982 206 S CB -0.241 62.951 63.200 -0.013 0.000 0.789 206 S HN 0.690 nan 8.310 nan 0.000 0.490 207 S N 0.149 115.832 115.700 -0.028 0.000 2.541 207 S HA 0.654 5.123 4.470 -0.000 0.000 0.271 207 S C -3.511 171.063 174.600 -0.044 0.000 1.133 207 S CA -1.703 56.476 58.200 -0.035 0.000 0.876 207 S CB 1.143 64.323 63.200 -0.034 0.000 1.105 207 S HN -0.035 nan 8.310 nan 0.000 0.470 208 P HA 0.210 nan 4.420 nan 0.000 0.266 208 P C -0.371 176.884 177.300 -0.075 0.000 1.186 208 P CA -0.288 62.773 63.100 -0.066 0.000 0.767 208 P CB 0.264 31.923 31.700 -0.068 0.000 0.820 209 V N -0.482 119.375 119.914 -0.095 0.000 2.715 209 V HA 0.883 5.003 4.120 -0.000 0.000 0.310 209 V C -0.354 175.665 176.094 -0.124 0.000 1.054 209 V CA -0.606 61.632 62.300 -0.103 0.000 0.928 209 V CB 1.931 33.687 31.823 -0.111 0.000 1.007 209 V HN 0.669 nan 8.190 nan 0.000 0.437 210 T N 1.364 115.850 114.554 -0.114 0.000 2.848 210 T HA 0.637 4.987 4.350 -0.000 0.000 0.285 210 T C -0.736 173.894 174.700 -0.117 0.000 0.995 210 T CA -0.776 61.248 62.100 -0.125 0.000 0.970 210 T CB 1.800 70.605 68.868 -0.106 0.000 0.976 210 T HN 0.770 nan 8.240 nan 0.000 0.441 211 K N 2.962 123.281 120.400 -0.135 0.000 2.235 211 K HA 0.669 4.989 4.320 -0.000 0.000 0.266 211 K C -0.691 175.863 176.600 -0.077 0.000 0.980 211 K CA -0.600 55.626 56.287 -0.102 0.000 0.849 211 K CB 1.952 34.379 32.500 -0.122 0.000 1.098 211 K HN 0.820 nan 8.250 nan 0.000 0.445 212 S N 2.452 118.133 115.700 -0.032 0.000 2.570 212 S HA 0.793 5.263 4.470 -0.000 0.000 0.286 212 S C -0.891 173.756 174.600 0.078 0.000 1.099 212 S CA -0.914 57.254 58.200 -0.053 0.000 0.913 212 S CB 1.145 64.319 63.200 -0.044 0.000 1.085 212 S HN 0.494 nan 8.310 nan 0.000 0.480 213 F N -0.622 119.404 119.950 0.128 0.000 2.668 213 F HA 0.784 5.310 4.527 -0.001 0.000 0.309 213 F C -1.312 174.582 175.800 0.157 0.000 1.117 213 F CA -1.318 56.758 58.000 0.126 0.000 0.951 213 F CB 0.443 39.520 39.000 0.129 0.000 1.323 213 F HN 0.536 nan 8.300 nan 0.000 0.451 214 N N 0.103 119.087 118.700 0.474 0.000 2.432 214 N HA 0.552 5.292 4.740 -0.000 0.000 0.292 214 N C -1.483 174.236 175.510 0.348 0.000 1.193 214 N CA -1.222 52.061 53.050 0.388 0.000 0.878 214 N CB 1.143 39.747 38.487 0.196 0.000 1.252 214 N HN 0.614 nan 8.380 nan 0.000 0.520 215 R N 0.424 121.067 120.500 0.239 0.000 2.272 215 R HA 0.553 4.893 4.340 -0.000 0.000 0.334 215 R C -0.010 176.329 176.300 0.066 0.000 1.117 215 R CA -0.228 55.946 56.100 0.124 0.000 0.966 215 R CB -0.282 30.056 30.300 0.063 0.000 1.049 215 R HN 0.893 nan 8.270 nan 0.000 0.477 216 G N 0.000 108.823 108.800 0.038 0.000 5.446 216 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 216 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 216 G CA 0.000 45.116 45.100 0.027 0.000 0.502 216 G HN 0.000 nan 8.290 nan 0.000 0.925