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 3hpn_1_C DATA FIRST_RESID 1 DATA SEQUENCE EVVLLDFAAA GGELGWLTHP YGKGWDLMQN IMNDMPIYMY SVcNVMSGDQ DATA SEQUENCE DNWLRTNWVY RGEAERIFIE LKFTVRDcNS FPGGASScKE TFNLYYAESD DATA SEQUENCE LDYGTNFQKR LFTKIDTIAP DEITVSSDFE ARHVKLNVEE RSVGPLTRKG DATA SEQUENCE FYLAFQDIGA cVALLSVRVY YKKC 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 0.000 176.521 176.600 -0.131 0.000 1.382 1 E CA 0.000 56.327 56.400 -0.122 0.000 0.976 1 E CB 0.000 29.533 29.700 -0.278 0.000 0.812 2 V N 2.547 122.347 119.914 -0.190 0.000 2.384 2 V HA 0.292 3.987 4.120 -0.707 0.000 0.287 2 V C -0.103 175.993 176.094 0.003 0.000 1.020 2 V CA -0.776 61.403 62.300 -0.203 0.000 0.850 2 V CB 1.598 33.113 31.823 -0.514 0.000 0.987 2 V HN 0.453 nan 8.190 nan 0.000 0.436 3 V N 6.771 126.732 119.914 0.078 0.000 2.406 3 V HA 0.299 3.995 4.120 -0.707 0.000 0.272 3 V C 0.851 177.061 176.094 0.193 0.000 1.043 3 V CA -0.094 62.312 62.300 0.177 0.000 0.915 3 V CB 1.393 33.289 31.823 0.122 0.000 0.988 3 V HN 0.750 nan 8.190 nan 0.000 0.466 4 L N 4.461 125.842 121.223 0.262 0.000 2.316 4 L HA 0.343 4.259 4.340 -0.707 0.000 0.207 4 L C 0.179 177.157 176.870 0.181 0.000 1.070 4 L CA 0.777 55.755 54.840 0.229 0.000 0.820 4 L CB 0.306 42.547 42.059 0.303 0.000 0.992 4 L HN 0.470 nan 8.230 nan 0.000 0.466 5 L N -0.689 120.674 121.223 0.234 0.000 2.472 5 L HA 0.548 4.464 4.340 -0.707 0.000 0.260 5 L C -2.007 175.041 176.870 0.296 0.000 0.963 5 L CA -0.200 54.788 54.840 0.247 0.000 0.829 5 L CB 2.156 44.364 42.059 0.248 0.000 1.348 5 L HN -0.186 nan 8.230 nan 0.000 0.408 6 D N 2.554 123.133 120.400 0.298 0.000 2.337 6 D HA 0.138 4.354 4.640 -0.707 0.000 0.238 6 D C 0.244 176.720 176.300 0.294 0.000 1.331 6 D CA -0.327 53.843 54.000 0.284 0.000 0.967 6 D CB 0.485 41.396 40.800 0.186 0.000 1.382 6 D HN 0.399 nan 8.370 nan 0.000 0.549 7 F N 3.691 123.783 119.950 0.237 0.000 2.095 7 F HA -0.090 4.079 4.527 -0.597 0.000 0.298 7 F C 1.931 177.768 175.800 0.061 0.000 1.104 7 F CA 2.137 60.227 58.000 0.151 0.000 1.232 7 F CB 0.007 39.060 39.000 0.090 0.000 0.987 7 F HN 0.391 nan 8.300 nan 0.000 0.475 8 A N 0.560 123.394 122.820 0.024 0.000 2.121 8 A HA 0.265 4.161 4.320 -0.707 0.000 0.218 8 A C 1.584 179.111 177.584 -0.096 0.000 1.154 8 A CA 0.787 52.768 52.037 -0.092 0.000 0.679 8 A CB -1.506 17.547 19.000 0.087 0.000 0.795 8 A HN 0.500 nan 8.150 nan 0.000 0.458 9 A N -0.846 121.949 122.820 -0.043 0.000 2.280 9 A HA 0.582 4.478 4.320 -0.707 0.000 0.268 9 A C 1.078 178.624 177.584 -0.063 0.000 1.111 9 A CA 0.098 52.121 52.037 -0.023 0.000 0.814 9 A CB -0.081 18.933 19.000 0.023 0.000 1.093 9 A HN 1.272 nan 8.150 nan 0.000 0.498 10 A N -0.487 122.312 122.820 -0.035 0.000 2.849 10 A HA 0.445 4.341 4.320 -0.707 0.000 0.246 10 A C 1.139 178.686 177.584 -0.061 0.000 1.820 10 A CA 0.850 52.861 52.037 -0.043 0.000 1.512 10 A CB -1.665 17.326 19.000 -0.015 0.000 0.884 10 A HN 2.415 nan 8.150 nan 0.000 0.626 11 G N -2.017 106.714 108.800 -0.114 0.000 2.731 11 G HA2 0.029 3.565 3.960 -0.707 0.000 0.219 11 G HA3 0.029 3.565 3.960 -0.707 0.000 0.219 11 G C 0.837 175.698 174.900 -0.065 0.000 0.989 11 G CA 0.151 45.188 45.100 -0.105 0.000 0.871 11 G HN 1.065 nan 8.290 nan 0.000 0.591 12 G N 1.097 109.837 108.800 -0.101 0.000 2.650 12 G HA2 0.138 3.674 3.960 -0.707 0.000 0.214 12 G HA3 0.138 3.674 3.960 -0.707 0.000 0.214 12 G C 1.343 176.237 174.900 -0.010 0.000 1.136 12 G CA 1.368 46.490 45.100 0.036 0.000 0.789 12 G HN 0.614 nan 8.290 nan 0.000 0.536 13 E N 0.264 120.230 120.200 -0.390 0.000 2.481 13 E HA 0.020 3.946 4.350 -0.707 0.000 0.195 13 E C 0.316 176.832 176.600 -0.139 0.000 1.047 13 E CA -0.088 56.043 56.400 -0.448 0.000 0.867 13 E CB -0.145 29.001 29.700 -0.924 0.000 0.858 13 E HN 0.117 nan 8.360 nan 0.000 0.513 14 L N 0.851 122.072 121.223 -0.003 0.000 2.375 14 L HA 0.428 4.344 4.340 -0.707 0.000 0.271 14 L C 1.436 178.535 176.870 0.382 0.000 1.107 14 L CA 1.018 55.937 54.840 0.133 0.000 0.806 14 L CB 0.513 42.616 42.059 0.074 0.000 1.146 14 L HN 0.351 nan 8.230 nan 0.000 0.447 15 G N 1.024 110.052 108.800 0.380 0.000 2.131 15 G HA2 -0.215 3.321 3.960 -0.707 0.000 0.223 15 G HA3 -0.215 3.321 3.960 -0.707 0.000 0.223 15 G C -0.624 174.553 174.900 0.461 0.000 0.990 15 G CA -0.489 44.835 45.100 0.374 0.000 0.671 15 G HN 0.414 nan 8.290 nan 0.000 0.521 16 W N -0.143 121.256 121.300 0.165 0.000 2.496 16 W HA 0.779 4.836 4.660 -1.004 0.000 0.327 16 W C 0.333 176.889 176.519 0.061 0.000 1.086 16 W CA -1.330 56.072 57.345 0.095 0.000 1.222 16 W CB 1.070 30.538 29.460 0.014 0.000 1.304 16 W HN 0.222 nan 8.180 nan 0.000 0.547 17 L N 3.450 124.770 121.223 0.162 0.000 2.309 17 L HA 0.748 4.663 4.340 -0.707 0.000 0.282 17 L C 0.174 177.058 176.870 0.024 0.000 1.036 17 L CA -0.249 54.637 54.840 0.077 0.000 0.806 17 L CB 1.205 43.253 42.059 -0.018 0.000 1.220 17 L HN 0.526 nan 8.230 nan 0.000 0.429 18 T N 0.226 114.867 114.554 0.145 0.000 2.841 18 T HA 0.514 4.440 4.350 -0.707 0.000 0.283 18 T C -0.951 173.914 174.700 0.276 0.000 1.000 18 T CA -0.626 61.592 62.100 0.195 0.000 0.977 18 T CB 1.286 70.346 68.868 0.320 0.000 0.979 18 T HN 0.774 nan 8.240 nan 0.000 0.446 19 H N 2.570 121.722 119.070 0.136 0.000 2.966 19 H HA 0.544 4.671 4.556 -0.716 0.000 0.347 19 H C -3.095 172.386 175.328 0.255 0.000 1.048 19 H CA -1.413 54.736 56.048 0.168 0.000 1.295 19 H CB 2.183 32.009 29.762 0.107 0.000 1.744 19 H HN 0.459 nan 8.280 nan 0.000 0.513 20 P HA 0.074 nan 4.420 nan 0.000 0.274 20 P C -1.281 176.045 177.300 0.045 0.000 1.246 20 P CA -0.177 62.745 63.100 -0.297 0.000 0.795 20 P CB 0.654 32.208 31.700 -0.244 0.000 1.006 21 Y N 0.168 120.473 120.300 0.008 0.000 2.361 21 Y HA 0.519 4.640 4.550 -0.716 0.000 0.332 21 Y C 1.312 177.238 175.900 0.044 0.000 1.101 21 Y CA 1.253 59.392 58.100 0.064 0.000 1.137 21 Y CB 1.113 39.627 38.460 0.090 0.000 1.207 21 Y HN 0.770 nan 8.280 nan 0.000 0.463 22 G N 4.351 112.643 108.800 -0.847 0.000 2.561 22 G HA2 -0.231 3.305 3.960 -0.707 0.000 0.203 22 G HA3 -0.231 3.305 3.960 -0.707 0.000 0.203 22 G C 0.369 175.091 174.900 -0.298 0.000 1.101 22 G CA 0.266 45.018 45.100 -0.580 0.000 0.711 22 G HN 0.602 nan 8.290 nan 0.000 0.511 23 K N 0.059 120.344 120.400 -0.192 0.000 3.862 23 K HA 0.627 4.523 4.320 -0.707 0.000 0.243 23 K C 1.570 178.095 176.600 -0.124 0.000 1.020 23 K CA 0.175 56.380 56.287 -0.137 0.000 1.799 23 K CB -0.590 31.847 32.500 -0.106 0.000 2.987 23 K HN 1.304 nan 8.250 nan 0.000 0.818 24 G N 1.095 109.821 108.800 -0.124 0.000 2.546 24 G HA2 -0.293 3.243 3.960 -0.707 0.000 0.346 24 G HA3 -0.293 3.243 3.960 -0.707 0.000 0.346 24 G C -0.728 174.116 174.900 -0.093 0.000 1.334 24 G CA 0.457 45.475 45.100 -0.136 0.000 0.925 24 G HN 0.427 nan 8.290 nan 0.000 0.537 25 W N 0.414 121.708 121.300 -0.010 0.000 2.257 25 W HA 0.462 5.014 4.660 -0.180 0.000 0.337 25 W C 0.496 177.098 176.519 0.139 0.000 1.321 25 W CA 0.746 58.124 57.345 0.055 0.000 1.267 25 W CB 0.485 29.965 29.460 0.034 0.000 1.187 25 W HN 0.482 nan 8.180 nan 0.000 0.565 26 D N 2.755 123.425 120.400 0.451 0.000 2.936 26 D HA 0.144 4.360 4.640 -0.707 0.000 0.238 26 D C -1.706 174.658 176.300 0.107 0.000 1.248 26 D CA -0.812 53.334 54.000 0.242 0.000 0.903 26 D CB 1.684 42.534 40.800 0.083 0.000 1.544 26 D HN 0.174 nan 8.370 nan 0.000 0.543 27 L N 4.166 125.340 121.223 -0.082 0.000 2.360 27 L HA 0.430 4.346 4.340 -0.707 0.000 0.276 27 L C -0.586 176.216 176.870 -0.114 0.000 1.121 27 L CA 0.406 54.982 54.840 -0.439 0.000 0.845 27 L CB 0.260 42.020 42.059 -0.500 0.000 1.143 27 L HN 0.383 nan 8.230 nan 0.000 0.452 28 M N 4.746 124.296 119.600 -0.083 0.000 2.591 28 M HA 0.418 4.474 4.480 -0.707 0.000 0.306 28 M C -0.887 175.350 176.300 -0.105 0.000 1.190 28 M CA -0.595 54.676 55.300 -0.049 0.000 0.889 28 M CB 2.117 34.693 32.600 -0.040 0.000 1.728 28 M HN 0.517 nan 8.290 nan 0.000 0.458 29 Q N 2.270 121.949 119.800 -0.201 0.000 2.348 29 Q HA 0.365 4.281 4.340 -0.707 0.000 0.265 29 Q C -1.390 174.449 176.000 -0.268 0.000 0.998 29 Q CA -0.506 55.031 55.803 -0.444 0.000 0.831 29 Q CB 1.260 29.656 28.738 -0.569 0.000 1.251 29 Q HN 0.622 nan 8.270 nan 0.000 0.456 30 N N 3.345 121.901 118.700 -0.241 0.000 2.482 30 N HA 0.560 4.876 4.740 -0.707 0.000 0.279 30 N C -0.731 174.676 175.510 -0.172 0.000 1.182 30 N CA -0.196 52.762 53.050 -0.152 0.000 0.969 30 N CB 1.109 39.544 38.487 -0.087 0.000 1.201 30 N HN 0.551 nan 8.380 nan 0.000 0.523 31 I N 1.022 121.524 120.570 -0.112 0.000 2.499 31 I HA 0.345 4.091 4.170 -0.707 0.000 0.288 31 I C -0.856 175.224 176.117 -0.061 0.000 1.048 31 I CA -0.604 60.638 61.300 -0.096 0.000 1.062 31 I CB 1.826 39.775 38.000 -0.084 0.000 1.238 31 I HN 0.209 nan 8.210 nan 0.000 0.426 32 M N 6.647 126.216 119.600 -0.052 0.000 2.204 32 M HA 0.446 4.501 4.480 -0.707 0.000 0.293 32 M C -0.502 175.781 176.300 -0.029 0.000 0.994 32 M CA -0.097 55.182 55.300 -0.035 0.000 0.925 32 M CB 0.979 33.561 32.600 -0.030 0.000 1.577 32 M HN 0.496 nan 8.290 nan 0.000 0.439 33 N N 3.853 122.539 118.700 -0.024 0.000 2.705 33 N HA -0.215 4.101 4.740 -0.707 0.000 0.255 33 N C -0.661 174.837 175.510 -0.020 0.000 1.008 33 N CA 1.243 54.281 53.050 -0.019 0.000 0.742 33 N CB -0.921 37.556 38.487 -0.016 0.000 0.906 33 N HN 0.958 nan 8.380 nan 0.000 0.541 34 D N -2.244 118.142 120.400 -0.024 0.000 3.006 34 D HA -0.192 4.024 4.640 -0.707 0.000 0.208 34 D C -0.051 176.233 176.300 -0.027 0.000 1.116 34 D CA 1.195 55.180 54.000 -0.024 0.000 0.998 34 D CB -0.398 40.392 40.800 -0.017 0.000 1.124 34 D HN 0.448 nan 8.370 nan 0.000 0.413 35 M N 0.705 120.286 119.600 -0.031 0.000 2.084 35 M HA 0.278 4.334 4.480 -0.707 0.000 0.351 35 M C -2.147 174.118 176.300 -0.058 0.000 1.240 35 M CA -1.936 53.345 55.300 -0.031 0.000 1.083 35 M CB 0.509 33.096 32.600 -0.023 0.000 1.593 35 M HN -0.202 nan 8.290 nan 0.000 0.463 36 P HA 0.160 nan 4.420 nan 0.000 0.267 36 P C -0.619 176.587 177.300 -0.156 0.000 1.209 36 P CA 0.078 63.083 63.100 -0.158 0.000 0.763 36 P CB 0.607 32.246 31.700 -0.102 0.000 0.816 37 I N 4.003 124.429 120.570 -0.239 0.000 2.439 37 I HA 0.345 4.091 4.170 -0.707 0.000 0.283 37 I C -1.190 174.794 176.117 -0.223 0.000 1.023 37 I CA -1.166 60.046 61.300 -0.146 0.000 1.100 37 I CB 0.750 38.716 38.000 -0.058 0.000 1.238 37 I HN 0.123 nan 8.210 nan 0.000 0.445 38 Y N 7.613 127.848 120.300 -0.108 0.000 2.354 38 Y HA 0.634 4.757 4.550 -0.712 0.000 0.322 38 Y C 0.536 176.508 175.900 0.119 0.000 1.253 38 Y CA -0.389 57.654 58.100 -0.095 0.000 1.272 38 Y CB 1.608 39.891 38.460 -0.294 0.000 1.255 38 Y HN 0.574 nan 8.280 nan 0.000 0.500 39 M N 0.774 120.552 119.600 0.297 0.000 2.520 39 M HA 0.495 4.551 4.480 -0.707 0.000 0.280 39 M C -2.414 173.859 176.300 -0.044 0.000 1.232 39 M CA -0.964 54.469 55.300 0.221 0.000 0.892 39 M CB 2.262 34.931 32.600 0.116 0.000 1.728 39 M HN 0.543 nan 8.290 nan 0.000 0.475 40 Y N 0.650 120.874 120.300 -0.126 0.000 2.328 40 Y HA 0.648 4.836 4.550 -0.604 0.000 0.337 40 Y C 0.012 176.015 175.900 0.172 0.000 1.008 40 Y CA 0.179 58.239 58.100 -0.067 0.000 1.129 40 Y CB 1.948 40.168 38.460 -0.401 0.000 1.185 40 Y HN 0.818 nan 8.280 nan 0.000 0.476 41 S N 2.998 118.932 115.700 0.389 0.000 2.540 41 S HA 0.789 4.835 4.470 -0.707 0.000 0.275 41 S C -1.928 172.684 174.600 0.019 0.000 1.123 41 S CA -0.619 57.693 58.200 0.187 0.000 0.907 41 S CB 1.453 64.702 63.200 0.081 0.000 1.081 41 S HN 0.491 nan 8.310 nan 0.000 0.476 42 V N 3.631 123.404 119.914 -0.236 0.000 2.969 42 V HA 0.700 4.396 4.120 -0.707 0.000 0.304 42 V C -1.172 174.749 176.094 -0.287 0.000 1.192 42 V CA -0.384 61.682 62.300 -0.390 0.000 0.962 42 V CB 1.816 33.102 31.823 -0.894 0.000 1.045 42 V HN 1.038 nan 8.190 nan 0.000 0.428 43 c N 5.757 124.229 118.600 -0.213 0.000 3.327 43 c HA 0.451 4.597 4.570 -0.707 0.000 0.192 43 c C 0.162 174.133 174.090 -0.199 0.000 1.603 43 c CA -0.597 55.636 56.329 -0.160 0.000 1.222 43 c CB -1.333 41.151 42.510 -0.045 0.000 1.981 43 c HN 0.917 nan 8.230 nan 0.000 0.563 44 N N 1.094 119.657 118.700 -0.229 0.000 3.083 44 N HA 0.166 4.481 4.740 -0.707 0.000 0.260 44 N C 1.126 176.492 175.510 -0.239 0.000 1.163 44 N CA -0.194 52.730 53.050 -0.211 0.000 1.060 44 N CB 0.942 39.319 38.487 -0.183 0.000 1.345 44 N HN 0.576 nan 8.380 nan 0.000 0.515 45 V N -1.479 118.234 119.914 -0.335 0.000 3.650 45 V HA 0.164 3.860 4.120 -0.707 0.000 0.271 45 V C 1.298 177.200 176.094 -0.320 0.000 1.281 45 V CA 0.487 62.550 62.300 -0.395 0.000 1.120 45 V CB -0.021 31.363 31.823 -0.733 0.000 0.856 45 V HN 0.505 nan 8.190 nan 0.000 0.443 46 M N 1.781 121.227 119.600 -0.256 0.000 2.428 46 M HA 0.357 4.413 4.480 -0.707 0.000 0.239 46 M C 0.555 176.788 176.300 -0.112 0.000 1.121 46 M CA 0.431 55.629 55.300 -0.170 0.000 1.019 46 M CB -0.048 32.469 32.600 -0.139 0.000 1.485 46 M HN 0.696 nan 8.290 nan 0.000 0.484 47 S N -0.942 114.691 115.700 -0.112 0.000 2.547 47 S HA 0.811 4.857 4.470 -0.707 0.000 0.281 47 S C 0.101 174.655 174.600 -0.076 0.000 1.118 47 S CA -0.810 57.342 58.200 -0.080 0.000 0.947 47 S CB 2.211 65.368 63.200 -0.072 0.000 1.053 47 S HN 0.263 nan 8.310 nan 0.000 0.482 48 G N 0.064 108.831 108.800 -0.055 0.000 2.535 48 G HA2 0.492 4.028 3.960 -0.707 0.000 0.282 48 G HA3 0.492 4.028 3.960 -0.707 0.000 0.282 48 G C -0.481 174.397 174.900 -0.037 0.000 1.350 48 G CA -0.482 44.591 45.100 -0.045 0.000 1.039 48 G HN 0.868 nan 8.290 nan 0.000 0.509 49 D N -1.142 119.245 120.400 -0.023 0.000 2.870 49 D HA -0.105 4.111 4.640 -0.707 0.000 0.228 49 D C 0.068 176.359 176.300 -0.014 0.000 1.147 49 D CA 0.838 54.832 54.000 -0.009 0.000 0.757 49 D CB -0.609 40.188 40.800 -0.006 0.000 1.091 49 D HN 0.262 nan 8.370 nan 0.000 0.429 50 Q N 0.602 120.382 119.800 -0.034 0.000 2.304 50 Q HA 0.327 4.243 4.340 -0.707 0.000 0.260 50 Q C 0.129 176.115 176.000 -0.023 0.000 0.965 50 Q CA 0.463 56.234 55.803 -0.052 0.000 0.898 50 Q CB 1.213 29.890 28.738 -0.101 0.000 1.196 50 Q HN 0.131 nan 8.270 nan 0.000 0.402 51 D N 2.707 123.112 120.400 0.008 0.000 2.621 51 D HA 0.160 4.376 4.640 -0.707 0.000 0.274 51 D C -1.115 175.266 176.300 0.134 0.000 1.215 51 D CA -0.331 53.720 54.000 0.084 0.000 0.810 51 D CB 0.151 41.066 40.800 0.191 0.000 1.248 51 D HN 0.271 nan 8.370 nan 0.000 0.517 52 N N 1.607 120.292 118.700 -0.025 0.000 2.399 52 N HA 0.374 4.690 4.740 -0.707 0.000 0.295 52 N C -0.823 174.787 175.510 0.168 0.000 1.048 52 N CA -0.269 52.829 53.050 0.081 0.000 0.886 52 N CB 1.208 39.627 38.487 -0.113 0.000 1.185 52 N HN 0.213 nan 8.380 nan 0.000 0.487 53 W N 1.530 123.010 121.300 0.300 0.000 2.656 53 W HA 0.490 4.721 4.660 -0.714 0.000 0.327 53 W C -0.515 175.945 176.519 -0.098 0.000 1.041 53 W CA -0.744 56.656 57.345 0.091 0.000 1.229 53 W CB 1.274 30.665 29.460 -0.116 0.000 1.397 53 W HN 0.247 nan 8.180 nan 0.000 0.479 54 L N 4.666 125.784 121.223 -0.174 0.000 2.349 54 L HA 0.600 4.516 4.340 -0.707 0.000 0.278 54 L C -0.655 176.089 176.870 -0.209 0.000 0.996 54 L CA -0.907 53.695 54.840 -0.397 0.000 0.825 54 L CB 1.091 42.496 42.059 -1.090 0.000 1.243 54 L HN 0.445 nan 8.230 nan 0.000 0.412 55 R N 2.863 123.203 120.500 -0.267 0.000 2.494 55 R HA 0.530 4.446 4.340 -0.707 0.000 0.305 55 R C -0.397 175.710 176.300 -0.321 0.000 0.959 55 R CA -0.186 55.748 56.100 -0.277 0.000 0.864 55 R CB 1.446 31.470 30.300 -0.460 0.000 1.159 55 R HN 0.869 nan 8.270 nan 0.000 0.446 56 T N 1.221 115.457 114.554 -0.531 0.000 2.802 56 T HA 0.030 3.956 4.350 -0.707 0.000 0.305 56 T C 0.742 175.237 174.700 -0.342 0.000 1.053 56 T CA -0.728 60.733 62.100 -1.065 0.000 1.058 56 T CB 0.375 68.758 68.868 -0.808 0.000 0.988 56 T HN 0.720 nan 8.240 nan 0.000 0.539 57 N N -0.065 118.417 118.700 -0.363 0.000 2.267 57 N HA -0.105 4.210 4.740 -0.707 0.000 0.226 57 N C -0.368 175.154 175.510 0.021 0.000 1.314 57 N CA -0.457 52.592 53.050 -0.002 0.000 0.887 57 N CB 0.021 38.516 38.487 0.014 0.000 1.120 57 N HN 0.809 nan 8.380 nan 0.000 0.440 58 W N 0.964 122.132 121.300 -0.221 0.000 2.264 58 W HA 0.246 4.475 4.660 -0.719 0.000 0.331 58 W C -0.863 175.268 176.519 -0.647 0.000 1.364 58 W CA -0.537 56.381 57.345 -0.711 0.000 1.253 58 W CB -0.066 29.061 29.460 -0.555 0.000 1.215 58 W HN 0.214 nan 8.180 nan 0.000 0.561 59 V N 8.694 127.915 119.914 -1.156 0.000 2.444 59 V HA 0.181 3.876 4.120 -0.707 0.000 0.294 59 V C -0.470 174.771 176.094 -1.422 0.000 1.022 59 V CA -1.294 60.329 62.300 -1.129 0.000 0.850 59 V CB 0.586 31.664 31.823 -1.242 0.000 0.992 59 V HN 0.241 nan 8.190 nan 0.000 0.426 60 Y N 3.231 122.975 120.300 -0.926 0.000 2.497 60 Y HA 0.131 4.258 4.550 -0.704 0.000 0.334 60 Y C 1.568 177.260 175.900 -0.347 0.000 1.199 60 Y CA 0.334 58.016 58.100 -0.697 0.000 1.425 60 Y CB 0.539 38.718 38.460 -0.469 0.000 1.291 60 Y HN 0.583 nan 8.280 nan 0.000 0.562 61 R N 1.975 122.448 120.500 -0.045 0.000 2.100 61 R HA 0.103 4.019 4.340 -0.707 0.000 0.220 61 R C 1.503 177.784 176.300 -0.032 0.000 1.091 61 R CA 0.985 57.125 56.100 0.067 0.000 0.986 61 R CB -0.435 29.898 30.300 0.055 0.000 0.888 61 R HN 1.091 nan 8.270 nan 0.000 0.444 62 G N 1.218 110.007 108.800 -0.018 0.000 2.622 62 G HA2 -0.447 3.089 3.960 -0.707 0.000 0.307 62 G HA3 -0.447 3.089 3.960 -0.707 0.000 0.307 62 G C 0.355 175.200 174.900 -0.092 0.000 1.226 62 G CA 0.703 45.778 45.100 -0.042 0.000 0.997 62 G HN 0.628 nan 8.290 nan 0.000 0.551 63 E N 1.080 121.201 120.200 -0.131 0.000 2.481 63 E HA 0.558 4.484 4.350 -0.707 0.000 0.198 63 E C 1.170 177.573 176.600 -0.328 0.000 1.027 63 E CA 0.484 56.798 56.400 -0.143 0.000 0.900 63 E CB 0.155 29.837 29.700 -0.030 0.000 0.993 63 E HN 1.218 nan 8.360 nan 0.000 0.482 64 A N 1.551 123.943 122.820 -0.712 0.000 2.567 64 A HA -0.041 3.855 4.320 -0.707 0.000 0.240 64 A C 0.599 177.958 177.584 -0.374 0.000 1.053 64 A CA 0.209 51.709 52.037 -0.894 0.000 0.755 64 A CB 0.301 18.696 19.000 -1.009 0.000 0.978 64 A HN 0.382 nan 8.150 nan 0.000 0.507 65 E N 0.776 120.824 120.200 -0.253 0.000 2.256 65 E HA 0.107 4.033 4.350 -0.707 0.000 0.198 65 E C 0.807 177.277 176.600 -0.216 0.000 0.908 65 E CA 0.198 56.491 56.400 -0.178 0.000 0.915 65 E CB 0.367 30.004 29.700 -0.105 0.000 0.890 65 E HN 0.686 nan 8.360 nan 0.000 0.484 66 R N 1.425 121.801 120.500 -0.206 0.000 2.480 66 R HA 0.402 4.317 4.340 -0.707 0.000 0.306 66 R C -1.020 175.059 176.300 -0.368 0.000 0.958 66 R CA -0.426 55.475 56.100 -0.332 0.000 0.861 66 R CB 0.861 30.960 30.300 -0.335 0.000 1.171 66 R HN 0.052 nan 8.270 nan 0.000 0.445 67 I N 0.234 120.499 120.570 -0.508 0.000 2.607 67 I HA 0.575 4.321 4.170 -0.707 0.000 0.305 67 I C -1.232 174.491 176.117 -0.657 0.000 0.995 67 I CA -0.881 60.179 61.300 -0.399 0.000 1.148 67 I CB 1.498 39.275 38.000 -0.372 0.000 1.323 67 I HN 0.356 nan 8.210 nan 0.000 0.461 68 F N 4.745 124.421 119.950 -0.456 0.000 2.469 68 F HA 0.638 4.739 4.527 -0.710 0.000 0.332 68 F C -0.114 175.448 175.800 -0.396 0.000 1.103 68 F CA -0.588 57.086 58.000 -0.543 0.000 0.979 68 F CB 1.835 40.258 39.000 -0.961 0.000 1.137 68 F HN 0.271 nan 8.300 nan 0.000 0.463 69 I N 2.521 123.105 120.570 0.023 0.000 2.411 69 I HA 0.265 4.011 4.170 -0.707 0.000 0.284 69 I C -0.649 175.612 176.117 0.241 0.000 1.012 69 I CA -0.472 60.911 61.300 0.138 0.000 1.119 69 I CB 1.693 39.748 38.000 0.092 0.000 1.261 69 I HN 0.586 nan 8.210 nan 0.000 0.448 70 E N 7.716 128.113 120.200 0.327 0.000 2.133 70 E HA 0.553 4.479 4.350 -0.707 0.000 0.274 70 E C -1.523 175.275 176.600 0.331 0.000 0.930 70 E CA -0.615 55.984 56.400 0.331 0.000 0.770 70 E CB 1.403 31.316 29.700 0.354 0.000 1.104 70 E HN 0.551 nan 8.360 nan 0.000 0.403 71 L N 4.586 126.015 121.223 0.344 0.000 2.333 71 L HA 0.500 4.416 4.340 -0.707 0.000 0.280 71 L C -0.317 176.834 176.870 0.468 0.000 1.004 71 L CA -0.781 54.300 54.840 0.401 0.000 0.820 71 L CB 1.666 43.989 42.059 0.439 0.000 1.247 71 L HN 0.375 nan 8.230 nan 0.000 0.416 72 K N 4.715 125.355 120.400 0.400 0.000 2.292 72 K HA 0.743 4.639 4.320 -0.707 0.000 0.257 72 K C -1.176 175.664 176.600 0.399 0.000 0.940 72 K CA -0.503 55.979 56.287 0.325 0.000 0.811 72 K CB 2.178 34.789 32.500 0.185 0.000 1.120 72 K HN 0.441 nan 8.250 nan 0.000 0.428 73 F N -1.705 118.321 119.950 0.126 0.000 2.693 73 F HA 0.509 4.632 4.527 -0.674 0.000 0.309 73 F C -0.850 175.017 175.800 0.111 0.000 1.129 73 F CA -1.085 56.982 58.000 0.112 0.000 0.948 73 F CB 1.406 40.504 39.000 0.163 0.000 1.315 73 F HN 0.396 nan 8.300 nan 0.000 0.447 74 T N -0.334 114.330 114.554 0.183 0.000 2.908 74 T HA 0.828 4.754 4.350 -0.707 0.000 0.290 74 T C -1.496 173.353 174.700 0.250 0.000 1.034 74 T CA -0.840 61.316 62.100 0.093 0.000 1.010 74 T CB 1.750 70.659 68.868 0.068 0.000 1.068 74 T HN 0.799 nan 8.240 nan 0.000 0.481 75 V N 2.187 122.226 119.914 0.210 0.000 2.577 75 V HA 0.553 4.249 4.120 -0.707 0.000 0.303 75 V C 0.143 176.357 176.094 0.200 0.000 1.042 75 V CA -1.075 61.380 62.300 0.258 0.000 0.872 75 V CB 1.690 33.710 31.823 0.328 0.000 0.998 75 V HN 1.021 nan 8.190 nan 0.000 0.423 76 R N 2.793 123.439 120.500 0.243 0.000 2.390 76 R HA 0.218 4.133 4.340 -0.707 0.000 0.291 76 R C -0.021 176.426 176.300 0.244 0.000 1.070 76 R CA -0.499 55.761 56.100 0.268 0.000 1.014 76 R CB 0.708 31.207 30.300 0.333 0.000 1.007 76 R HN 0.827 nan 8.270 nan 0.000 0.466 77 D N 3.264 123.766 120.400 0.169 0.000 2.487 77 D HA -0.077 4.139 4.640 -0.707 0.000 0.243 77 D C 0.502 176.927 176.300 0.209 0.000 1.154 77 D CA -0.008 54.078 54.000 0.143 0.000 0.876 77 D CB 0.806 41.653 40.800 0.079 0.000 1.161 77 D HN 0.556 nan 8.370 nan 0.000 0.478 78 c N 3.356 122.099 118.600 0.238 0.000 2.432 78 c HA -0.078 4.068 4.570 -0.707 0.000 0.282 78 c C 1.939 176.202 174.090 0.288 0.000 1.388 78 c CA 0.362 56.886 56.329 0.326 0.000 1.777 78 c CB -1.345 41.277 42.510 0.187 0.000 1.882 78 c HN 0.687 nan 8.230 nan 0.000 0.520 79 N N 0.725 119.517 118.700 0.153 0.000 2.461 79 N HA -0.060 4.256 4.740 -0.707 0.000 0.188 79 N C 1.327 176.863 175.510 0.043 0.000 1.134 79 N CA 0.673 53.782 53.050 0.098 0.000 0.878 79 N CB 0.018 38.541 38.487 0.061 0.000 0.972 79 N HN 0.593 nan 8.380 nan 0.000 0.456 80 S N -0.213 115.465 115.700 -0.036 0.000 2.634 80 S HA 0.155 4.201 4.470 -0.707 0.000 0.221 80 S C -0.110 174.233 174.600 -0.429 0.000 0.952 80 S CA -0.480 57.591 58.200 -0.215 0.000 0.930 80 S CB -0.406 62.646 63.200 -0.247 0.000 0.780 80 S HN 0.069 nan 8.310 nan 0.000 0.498 81 F N 2.802 122.760 119.950 0.012 0.000 2.311 81 F HA 0.493 4.595 4.527 -0.709 0.000 0.371 81 F C -2.390 173.408 175.800 -0.004 0.000 1.083 81 F CA -2.431 55.566 58.000 -0.005 0.000 1.113 81 F CB 0.501 39.495 39.000 -0.009 0.000 1.349 81 F HN 0.020 nan 8.300 nan 0.000 0.470 82 P HA 0.090 nan 4.420 nan 0.000 0.266 82 P C 1.004 178.342 177.300 0.064 0.000 1.186 82 P CA 1.040 64.171 63.100 0.053 0.000 0.767 82 P CB 0.667 32.383 31.700 0.026 0.000 0.820 83 G N 0.602 109.428 108.800 0.045 0.000 2.328 83 G HA2 -0.153 3.382 3.960 -0.707 0.000 0.256 83 G HA3 -0.153 3.382 3.960 -0.707 0.000 0.256 83 G C 0.724 175.648 174.900 0.040 0.000 1.014 83 G CA 0.611 45.734 45.100 0.037 0.000 0.620 83 G HN 1.060 nan 8.290 nan 0.000 0.530 84 G N -1.067 107.769 108.800 0.059 0.000 3.118 84 G HA2 0.504 4.040 3.960 -0.707 0.000 0.105 84 G HA3 0.504 4.040 3.960 -0.707 0.000 0.105 84 G C 1.021 175.953 174.900 0.054 0.000 1.918 84 G CA 1.878 47.007 45.100 0.049 0.000 1.038 84 G HN 2.234 nan 8.290 nan 0.000 0.293 85 A N -0.111 122.725 122.820 0.027 0.000 2.251 85 A HA 0.103 3.999 4.320 -0.707 0.000 0.283 85 A C 1.697 179.271 177.584 -0.017 0.000 1.415 85 A CA 1.840 53.864 52.037 -0.023 0.000 0.742 85 A CB -1.879 17.085 19.000 -0.061 0.000 1.151 85 A HN 2.240 nan 8.150 nan 0.000 0.354 86 S N -0.073 115.618 115.700 -0.015 0.000 2.481 86 S HA 0.014 4.059 4.470 -0.707 0.000 0.231 86 S C 1.566 176.157 174.600 -0.015 0.000 0.996 86 S CA 1.146 59.342 58.200 -0.006 0.000 0.942 86 S CB -0.318 62.881 63.200 -0.003 0.000 0.768 86 S HN 2.137 nan 8.310 nan 0.000 0.520 87 S N -0.266 115.412 115.700 -0.037 0.000 2.577 87 S HA 0.241 4.287 4.470 -0.707 0.000 0.219 87 S C 0.587 175.151 174.600 -0.060 0.000 0.962 87 S CA -0.395 57.779 58.200 -0.044 0.000 0.921 87 S CB -1.033 62.135 63.200 -0.053 0.000 0.789 87 S HN 0.578 nan 8.310 nan 0.000 0.497 88 c N 3.088 121.648 118.600 -0.067 0.000 2.644 88 c HA 0.543 4.689 4.570 -0.707 0.000 0.417 88 c C 0.155 174.236 174.090 -0.015 0.000 1.304 88 c CA -0.319 55.963 56.329 -0.078 0.000 2.035 88 c CB -0.169 42.289 42.510 -0.085 0.000 2.673 88 c HN 0.449 nan 8.230 nan 0.000 0.602 89 K N 3.495 123.892 120.400 -0.004 0.000 2.295 89 K HA 0.373 4.269 4.320 -0.707 0.000 0.239 89 K C -0.075 176.572 176.600 0.079 0.000 0.991 89 K CA -0.415 55.894 56.287 0.036 0.000 0.845 89 K CB 1.448 33.966 32.500 0.030 0.000 1.197 89 K HN 0.704 nan 8.250 nan 0.000 0.441 90 E N 0.666 120.925 120.200 0.099 0.000 2.651 90 E HA 0.087 4.013 4.350 -0.707 0.000 0.208 90 E C -0.484 176.219 176.600 0.172 0.000 0.997 90 E CA -0.109 56.377 56.400 0.143 0.000 1.020 90 E CB 0.984 30.764 29.700 0.133 0.000 1.052 90 E HN 0.651 nan 8.360 nan 0.000 0.465 91 T N -1.633 113.013 114.554 0.153 0.000 2.883 91 T HA 0.691 4.617 4.350 -0.707 0.000 0.296 91 T C -0.531 174.299 174.700 0.218 0.000 1.117 91 T CA -0.973 61.205 62.100 0.130 0.000 1.006 91 T CB 1.405 70.294 68.868 0.036 0.000 1.191 91 T HN 0.118 nan 8.240 nan 0.000 0.508 92 F N -1.017 118.942 119.950 0.016 0.000 2.675 92 F HA 0.823 4.919 4.527 -0.718 0.000 0.324 92 F C -1.121 174.703 175.800 0.040 0.000 1.106 92 F CA -1.312 56.709 58.000 0.035 0.000 0.970 92 F CB 1.256 40.316 39.000 0.099 0.000 1.385 92 F HN 0.445 nan 8.300 nan 0.000 0.489 93 N N 1.193 119.994 118.700 0.168 0.000 2.361 93 N HA 0.530 4.846 4.740 -0.707 0.000 0.302 93 N C -1.903 173.717 175.510 0.184 0.000 1.074 93 N CA -0.497 52.601 53.050 0.080 0.000 0.850 93 N CB 2.427 41.038 38.487 0.208 0.000 1.228 93 N HN 0.744 nan 8.380 nan 0.000 0.491 94 L N 2.441 123.687 121.223 0.038 0.000 2.296 94 L HA 0.524 4.440 4.340 -0.707 0.000 0.286 94 L C -1.538 175.356 176.870 0.040 0.000 1.023 94 L CA -0.340 54.523 54.840 0.039 0.000 0.812 94 L CB 0.351 42.401 42.059 -0.014 0.000 1.223 94 L HN 0.413 nan 8.230 nan 0.000 0.421 95 Y N 4.276 124.614 120.300 0.063 0.000 2.633 95 Y HA 0.680 4.791 4.550 -0.731 0.000 0.339 95 Y C -0.734 175.421 175.900 0.426 0.000 1.045 95 Y CA -0.423 57.857 58.100 0.299 0.000 1.098 95 Y CB 1.967 40.716 38.460 0.481 0.000 1.296 95 Y HN 0.619 nan 8.280 nan 0.000 0.494 96 Y N -0.800 119.788 120.300 0.481 0.000 2.638 96 Y HA 0.946 5.063 4.550 -0.722 0.000 0.335 96 Y C -1.806 174.100 175.900 0.010 0.000 1.155 96 Y CA -1.651 56.642 58.100 0.322 0.000 1.046 96 Y CB 1.315 39.840 38.460 0.109 0.000 1.303 96 Y HN 0.729 nan 8.280 nan 0.000 0.460 97 A N 1.667 124.238 122.820 -0.415 0.000 2.520 97 A HA 0.622 4.517 4.320 -0.707 0.000 0.298 97 A C -1.631 175.926 177.584 -0.044 0.000 1.051 97 A CA -0.900 50.724 52.037 -0.689 0.000 0.690 97 A CB 1.752 19.872 19.000 -1.466 0.000 1.281 97 A HN 0.798 nan 8.150 nan 0.000 0.402 98 E N 0.571 120.764 120.200 -0.012 0.000 2.214 98 E HA 0.668 4.594 4.350 -0.707 0.000 0.274 98 E C -0.299 176.406 176.600 0.175 0.000 0.977 98 E CA -0.399 56.114 56.400 0.187 0.000 0.827 98 E CB 1.848 31.641 29.700 0.155 0.000 1.130 98 E HN 0.840 nan 8.360 nan 0.000 0.394 99 S N 0.975 116.822 115.700 0.245 0.000 2.567 99 S HA 0.209 4.255 4.470 -0.707 0.000 0.270 99 S C -0.551 174.159 174.600 0.184 0.000 1.152 99 S CA -0.841 57.447 58.200 0.146 0.000 0.835 99 S CB 1.405 64.627 63.200 0.036 0.000 1.115 99 S HN 0.378 nan 8.310 nan 0.000 0.459 100 D N 0.859 121.296 120.400 0.061 0.000 2.340 100 D HA 0.258 4.474 4.640 -0.707 0.000 0.220 100 D C 0.542 176.877 176.300 0.058 0.000 1.039 100 D CA 0.689 54.754 54.000 0.108 0.000 0.866 100 D CB -0.052 40.773 40.800 0.042 0.000 0.913 100 D HN 0.636 nan 8.370 nan 0.000 0.523 101 L N -2.559 118.513 121.223 -0.250 0.000 2.465 101 L HA 0.552 4.468 4.340 -0.707 0.000 0.257 101 L C -0.781 175.322 176.870 -1.278 0.000 0.988 101 L CA -1.191 53.276 54.840 -0.622 0.000 0.827 101 L CB 2.207 44.010 42.059 -0.426 0.000 1.397 101 L HN -0.438 nan 8.230 nan 0.000 0.410 102 D N 0.499 120.019 120.400 -1.467 0.000 2.348 102 D HA 0.153 4.369 4.640 -0.707 0.000 0.253 102 D C 0.239 176.167 176.300 -0.621 0.000 1.161 102 D CA 0.322 53.551 54.000 -1.285 0.000 0.876 102 D CB 0.781 41.124 40.800 -0.763 0.000 1.160 102 D HN 0.551 nan 8.370 nan 0.000 0.459 103 Y N 2.896 123.021 120.300 -0.292 0.000 2.561 103 Y HA 0.087 4.213 4.550 -0.706 0.000 0.291 103 Y C 2.086 177.903 175.900 -0.137 0.000 1.141 103 Y CA 0.804 58.786 58.100 -0.195 0.000 1.303 103 Y CB -0.232 38.093 38.460 -0.226 0.000 1.015 103 Y HN 0.717 nan 8.280 nan 0.000 0.547 104 G N 0.422 109.240 108.800 0.029 0.000 2.622 104 G HA2 -0.446 3.090 3.960 -0.707 0.000 0.307 104 G HA3 -0.446 3.090 3.960 -0.707 0.000 0.307 104 G C 1.149 176.081 174.900 0.053 0.000 1.226 104 G CA 1.198 46.322 45.100 0.039 0.000 0.997 104 G HN 0.436 nan 8.290 nan 0.000 0.551 105 T N -1.357 113.214 114.554 0.028 0.000 3.107 105 T HA 0.235 4.161 4.350 -0.707 0.000 0.249 105 T C 0.881 175.575 174.700 -0.011 0.000 1.096 105 T CA 1.024 63.133 62.100 0.014 0.000 1.012 105 T CB -0.137 68.736 68.868 0.009 0.000 0.977 105 T HN 0.704 nan 8.240 nan 0.000 0.527 106 N N 1.042 119.733 118.700 -0.016 0.000 2.739 106 N HA 0.176 4.492 4.740 -0.707 0.000 0.266 106 N C -1.099 174.291 175.510 -0.201 0.000 1.168 106 N CA -0.577 52.425 53.050 -0.080 0.000 1.055 106 N CB -0.074 38.394 38.487 -0.032 0.000 1.393 106 N HN 0.345 nan 8.380 nan 0.000 0.514 107 F N 2.887 122.617 119.950 -0.367 0.000 2.404 107 F HA 0.303 4.430 4.527 -0.665 0.000 0.345 107 F C -0.631 174.840 175.800 -0.548 0.000 1.110 107 F CA -0.371 57.335 58.000 -0.489 0.000 1.130 107 F CB 0.969 39.688 39.000 -0.468 0.000 1.129 107 F HN 0.304 nan 8.300 nan 0.000 0.500 108 Q N 6.323 125.212 119.800 -1.518 0.000 2.294 108 Q HA 0.199 4.115 4.340 -0.707 0.000 0.264 108 Q C 0.362 175.511 176.000 -1.418 0.000 0.992 108 Q CA -0.805 54.220 55.803 -1.297 0.000 0.747 108 Q CB 2.242 30.557 28.738 -0.705 0.000 1.262 108 Q HN 0.779 nan 8.270 nan 0.000 0.452 109 K N 1.056 120.517 120.400 -1.566 0.000 2.077 109 K HA -0.216 3.680 4.320 -0.707 0.000 0.213 109 K C 1.709 177.934 176.600 -0.625 0.000 1.051 109 K CA 1.620 57.119 56.287 -1.313 0.000 0.929 109 K CB 0.091 32.003 32.500 -0.980 0.000 0.715 109 K HN 0.392 nan 8.250 nan 0.000 0.451 110 R N 0.614 120.849 120.500 -0.442 0.000 2.193 110 R HA -0.044 3.872 4.340 -0.707 0.000 0.229 110 R C 2.011 178.221 176.300 -0.151 0.000 1.110 110 R CA 0.825 56.791 56.100 -0.224 0.000 0.988 110 R CB -0.154 30.027 30.300 -0.198 0.000 0.871 110 R HN 0.238 nan 8.270 nan 0.000 0.458 111 L N -0.270 120.843 121.223 -0.183 0.000 2.478 111 L HA 0.034 3.950 4.340 -0.707 0.000 0.223 111 L C 0.147 176.915 176.870 -0.170 0.000 1.140 111 L CA 0.194 54.928 54.840 -0.177 0.000 0.842 111 L CB -0.079 41.803 42.059 -0.296 0.000 0.953 111 L HN -0.047 nan 8.230 nan 0.000 0.452 112 F N -0.305 119.510 119.950 -0.225 0.000 2.397 112 F HA 0.280 4.387 4.527 -0.700 0.000 0.331 112 F C 0.759 176.624 175.800 0.108 0.000 1.090 112 F CA -0.505 57.459 58.000 -0.060 0.000 1.065 112 F CB 1.315 40.324 39.000 0.014 0.000 1.184 112 F HN -0.326 nan 8.300 nan 0.000 0.499 113 T N 2.882 117.513 114.554 0.129 0.000 2.794 113 T HA 0.213 4.139 4.350 -0.707 0.000 0.280 113 T C -0.293 174.432 174.700 0.041 0.000 0.987 113 T CA -0.896 61.233 62.100 0.048 0.000 0.993 113 T CB 1.073 69.813 68.868 -0.213 0.000 0.939 113 T HN 0.400 nan 8.240 nan 0.000 0.449 114 K N 3.113 123.347 120.400 -0.276 0.000 2.412 114 K HA 0.243 4.138 4.320 -0.707 0.000 0.281 114 K C 0.610 177.054 176.600 -0.259 0.000 1.027 114 K CA -0.143 55.661 56.287 -0.804 0.000 0.989 114 K CB 0.355 32.424 32.500 -0.719 0.000 0.935 114 K HN 0.529 nan 8.250 nan 0.000 0.475 115 I N 1.597 122.043 120.570 -0.207 0.000 2.364 115 I HA -0.001 3.745 4.170 -0.707 0.000 0.241 115 I C 0.391 176.435 176.117 -0.122 0.000 1.082 115 I CA 0.588 61.835 61.300 -0.089 0.000 1.401 115 I CB 0.176 38.140 38.000 -0.060 0.000 1.126 115 I HN 0.684 nan 8.210 nan 0.000 0.429 116 D N -1.425 118.884 120.400 -0.151 0.000 2.728 116 D HA 0.142 4.358 4.640 -0.707 0.000 0.249 116 D C -1.097 175.117 176.300 -0.142 0.000 1.225 116 D CA -0.377 53.550 54.000 -0.122 0.000 0.748 116 D CB 1.435 42.181 40.800 -0.090 0.000 1.326 116 D HN -0.204 nan 8.370 nan 0.000 0.426 117 T N 2.382 116.865 114.554 -0.118 0.000 2.799 117 T HA 0.314 4.240 4.350 -0.707 0.000 0.296 117 T C 0.306 174.881 174.700 -0.207 0.000 0.947 117 T CA -0.281 61.736 62.100 -0.138 0.000 1.141 117 T CB 0.051 68.872 68.868 -0.078 0.000 0.891 117 T HN 0.158 nan 8.240 nan 0.000 0.533 118 I N 3.254 123.573 120.570 -0.419 0.000 2.315 118 I HA 0.557 4.303 4.170 -0.707 0.000 0.291 118 I C 0.430 176.309 176.117 -0.396 0.000 1.006 118 I CA -0.900 60.058 61.300 -0.569 0.000 1.265 118 I CB 0.366 37.612 38.000 -1.256 0.000 1.387 118 I HN 0.641 nan 8.210 nan 0.000 0.475 119 A N 9.319 132.105 122.820 -0.057 0.000 2.393 119 A HA 0.846 4.741 4.320 -0.707 0.000 0.306 119 A C -2.652 175.123 177.584 0.318 0.000 1.050 119 A CA -1.346 50.762 52.037 0.118 0.000 0.724 119 A CB 1.626 20.664 19.000 0.065 0.000 1.248 119 A HN 0.487 nan 8.150 nan 0.000 0.424 120 P HA 0.184 nan 4.420 nan 0.000 0.276 120 P C -0.358 177.006 177.300 0.107 0.000 1.235 120 P CA 0.029 63.270 63.100 0.235 0.000 0.772 120 P CB 1.143 32.968 31.700 0.207 0.000 0.871 121 D N 1.335 121.763 120.400 0.047 0.000 2.123 121 D HA -0.109 4.107 4.640 -0.707 0.000 0.196 121 D C 0.279 176.587 176.300 0.014 0.000 0.992 121 D CA 1.635 55.651 54.000 0.027 0.000 0.833 121 D CB 0.325 41.130 40.800 0.008 0.000 0.954 121 D HN 0.489 nan 8.370 nan 0.000 0.455 122 E N 0.272 120.464 120.200 -0.013 0.000 2.235 122 E HA 0.261 4.187 4.350 -0.707 0.000 0.252 122 E C -0.486 176.107 176.600 -0.012 0.000 0.886 122 E CA -0.563 55.828 56.400 -0.015 0.000 0.767 122 E CB 2.150 31.829 29.700 -0.035 0.000 1.205 122 E HN 0.048 nan 8.360 nan 0.000 0.421 123 I N 1.595 122.176 120.570 0.017 0.000 2.638 123 I HA -0.009 3.737 4.170 -0.707 0.000 0.286 123 I C 0.517 176.627 176.117 -0.011 0.000 1.088 123 I CA 0.543 61.863 61.300 0.034 0.000 1.397 123 I CB 0.938 38.973 38.000 0.059 0.000 1.414 123 I HN 0.229 nan 8.210 nan 0.000 0.566 124 T N 6.593 121.130 114.554 -0.028 0.000 2.727 124 T HA 0.356 4.282 4.350 -0.707 0.000 0.298 124 T C -0.113 174.528 174.700 -0.099 0.000 0.942 124 T CA -0.558 61.455 62.100 -0.145 0.000 0.997 124 T CB 0.311 68.999 68.868 -0.300 0.000 0.917 124 T HN 0.420 nan 8.240 nan 0.000 0.487 125 V N 2.054 121.910 119.914 -0.096 0.000 3.083 125 V HA 0.417 4.113 4.120 -0.707 0.000 0.306 125 V C 1.751 177.858 176.094 0.021 0.000 1.077 125 V CA -0.410 61.877 62.300 -0.023 0.000 1.073 125 V CB 1.115 32.925 31.823 -0.022 0.000 1.081 125 V HN 0.767 nan 8.190 nan 0.000 0.474 126 S N 1.692 117.442 115.700 0.083 0.000 2.389 126 S HA -0.227 3.819 4.470 -0.707 0.000 0.231 126 S C 1.948 176.641 174.600 0.155 0.000 1.052 126 S CA 2.682 60.967 58.200 0.143 0.000 1.053 126 S CB -0.681 62.538 63.200 0.032 0.000 0.886 126 S HN 1.431 nan 8.310 nan 0.000 0.456 127 S N 0.211 115.941 115.700 0.050 0.000 2.489 127 S HA -0.001 4.045 4.470 -0.707 0.000 0.228 127 S C 1.324 175.922 174.600 -0.004 0.000 0.995 127 S CA 0.773 58.988 58.200 0.024 0.000 0.934 127 S CB -0.376 62.815 63.200 -0.015 0.000 0.771 127 S HN 0.457 nan 8.310 nan 0.000 0.522 128 D N 1.558 121.914 120.400 -0.073 0.000 2.144 128 D HA -0.026 4.190 4.640 -0.707 0.000 0.199 128 D C 1.361 177.565 176.300 -0.161 0.000 0.984 128 D CA 0.954 54.862 54.000 -0.153 0.000 0.834 128 D CB -0.459 40.175 40.800 -0.277 0.000 0.955 128 D HN 0.488 nan 8.370 nan 0.000 0.465 129 F N 1.244 121.193 119.950 -0.002 0.000 2.102 129 F HA -0.102 3.998 4.527 -0.711 0.000 0.298 129 F C 2.509 178.308 175.800 -0.003 0.000 1.105 129 F CA 1.033 59.029 58.000 -0.006 0.000 1.239 129 F CB -0.340 38.643 39.000 -0.028 0.000 0.991 129 F HN -0.077 nan 8.300 nan 0.000 0.474 130 E N -0.123 120.182 120.200 0.175 0.000 2.208 130 E HA -0.062 3.864 4.350 -0.707 0.000 0.193 130 E C 2.119 178.753 176.600 0.057 0.000 0.988 130 E CA 0.719 57.175 56.400 0.092 0.000 0.828 130 E CB -0.205 29.533 29.700 0.062 0.000 0.763 130 E HN 0.332 nan 8.360 nan 0.000 0.478 131 A N 0.530 123.376 122.820 0.043 0.000 2.206 131 A HA 0.008 3.904 4.320 -0.707 0.000 0.211 131 A C 0.744 178.372 177.584 0.074 0.000 1.158 131 A CA 0.295 52.354 52.037 0.037 0.000 0.761 131 A CB -0.189 18.805 19.000 -0.009 0.000 0.801 131 A HN 0.146 nan 8.150 nan 0.000 0.473 132 R N -1.176 119.360 120.500 0.061 0.000 3.525 132 R HA -0.179 3.737 4.340 -0.707 0.000 0.276 132 R C 0.116 176.436 176.300 0.034 0.000 1.116 132 R CA 1.055 57.180 56.100 0.041 0.000 0.745 132 R CB -2.745 27.574 30.300 0.032 0.000 1.185 132 R HN 0.731 nan 8.270 nan 0.000 0.454 133 H N -0.641 118.371 119.070 -0.098 0.000 2.528 133 H HA 0.233 4.365 4.556 -0.707 0.000 0.256 133 H C -0.376 174.848 175.328 -0.173 0.000 1.204 133 H CA -0.226 55.756 56.048 -0.110 0.000 0.955 133 H CB 0.351 30.055 29.762 -0.098 0.000 1.817 133 H HN -0.070 nan 8.280 nan 0.000 0.579 134 V N 2.132 121.957 119.914 -0.149 0.000 2.585 134 V HA -0.055 3.641 4.120 -0.707 0.000 0.296 134 V C 0.421 176.415 176.094 -0.166 0.000 1.035 134 V CA 0.413 62.577 62.300 -0.227 0.000 1.084 134 V CB 0.711 32.425 31.823 -0.182 0.000 0.953 134 V HN 0.363 nan 8.190 nan 0.000 0.483 135 K N 4.507 124.814 120.400 -0.155 0.000 2.253 135 K HA 0.455 4.351 4.320 -0.707 0.000 0.277 135 K C -0.701 175.821 176.600 -0.129 0.000 1.053 135 K CA -0.470 55.744 56.287 -0.122 0.000 0.892 135 K CB 1.195 33.642 32.500 -0.089 0.000 1.102 135 K HN 0.471 nan 8.250 nan 0.000 0.469 136 L N 4.249 125.396 121.223 -0.127 0.000 2.260 136 L HA 0.237 4.153 4.340 -0.707 0.000 0.289 136 L C -0.671 176.085 176.870 -0.191 0.000 1.057 136 L CA 0.077 54.836 54.840 -0.136 0.000 0.811 136 L CB 0.348 42.359 42.059 -0.080 0.000 1.184 136 L HN 0.560 nan 8.230 nan 0.000 0.429 137 N N 3.988 122.468 118.700 -0.366 0.000 2.473 137 N HA 0.441 4.757 4.740 -0.707 0.000 0.291 137 N C -1.204 174.134 175.510 -0.288 0.000 1.083 137 N CA -0.429 52.344 53.050 -0.461 0.000 0.951 137 N CB 2.293 40.203 38.487 -0.963 0.000 1.164 137 N HN 0.313 nan 8.380 nan 0.000 0.480 138 V N 1.776 121.645 119.914 -0.075 0.000 2.448 138 V HA 0.364 4.059 4.120 -0.707 0.000 0.295 138 V C -0.293 175.912 176.094 0.184 0.000 1.025 138 V CA -0.601 61.756 62.300 0.095 0.000 0.859 138 V CB 1.886 33.756 31.823 0.080 0.000 0.988 138 V HN 0.533 nan 8.190 nan 0.000 0.431 139 E N 2.993 123.381 120.200 0.313 0.000 2.263 139 E HA 0.433 4.359 4.350 -0.707 0.000 0.268 139 E C -1.028 175.720 176.600 0.247 0.000 0.884 139 E CA -0.447 56.126 56.400 0.289 0.000 0.766 139 E CB 3.014 32.942 29.700 0.379 0.000 1.196 139 E HN 0.784 nan 8.360 nan 0.000 0.416 140 E N 2.505 122.821 120.200 0.193 0.000 2.183 140 E HA 0.441 4.367 4.350 -0.707 0.000 0.271 140 E C -0.604 176.080 176.600 0.140 0.000 0.919 140 E CA -0.700 55.816 56.400 0.193 0.000 0.781 140 E CB 1.027 30.860 29.700 0.221 0.000 1.140 140 E HN 0.174 nan 8.360 nan 0.000 0.402 141 R N 0.983 121.548 120.500 0.109 0.000 2.888 141 R HA 0.550 4.466 4.340 -0.707 0.000 0.264 141 R C -1.013 175.251 176.300 -0.059 0.000 1.045 141 R CA -0.853 55.261 56.100 0.022 0.000 0.962 141 R CB 1.716 32.005 30.300 -0.018 0.000 1.210 141 R HN 0.702 nan 8.270 nan 0.000 0.479 142 S N -1.017 114.573 115.700 -0.183 0.000 2.564 142 S HA 0.792 4.838 4.470 -0.707 0.000 0.274 142 S C -0.810 173.541 174.600 -0.415 0.000 1.124 142 S CA -0.697 57.249 58.200 -0.422 0.000 0.869 142 S CB 1.969 64.763 63.200 -0.676 0.000 1.105 142 S HN 0.220 nan 8.310 nan 0.000 0.472 143 V N 0.205 119.799 119.914 -0.534 0.000 2.925 143 V HA 1.011 4.707 4.120 -0.707 0.000 0.311 143 V C 0.469 176.260 176.094 -0.504 0.000 1.104 143 V CA 0.146 62.120 62.300 -0.544 0.000 0.954 143 V CB 1.352 32.677 31.823 -0.830 0.000 1.022 143 V HN 1.665 nan 8.190 nan 0.000 0.427 144 G N 2.566 111.139 108.800 -0.377 0.000 2.321 144 G HA2 0.542 4.078 3.960 -0.707 0.000 0.298 144 G HA3 0.542 4.078 3.960 -0.707 0.000 0.298 144 G C -3.414 171.384 174.900 -0.169 0.000 1.385 144 G CA -0.611 44.321 45.100 -0.280 0.000 0.856 144 G HN 0.669 nan 8.290 nan 0.000 0.584 145 P HA 0.507 nan 4.420 nan 0.000 0.281 145 P C -0.040 177.189 177.300 -0.118 0.000 1.252 145 P CA -0.367 62.655 63.100 -0.130 0.000 0.778 145 P CB 1.060 32.709 31.700 -0.086 0.000 0.895 146 L N 2.437 123.563 121.223 -0.161 0.000 2.417 146 L HA 0.245 4.161 4.340 -0.707 0.000 0.268 146 L C 1.554 178.385 176.870 -0.066 0.000 1.158 146 L CA 0.120 54.889 54.840 -0.119 0.000 0.819 146 L CB 0.610 42.547 42.059 -0.203 0.000 1.112 146 L HN 0.596 nan 8.230 nan 0.000 0.458 147 T N -2.698 111.845 114.554 -0.017 0.000 3.009 147 T HA 0.208 4.134 4.350 -0.707 0.000 0.267 147 T C 0.789 175.500 174.700 0.018 0.000 0.942 147 T CA -0.568 61.528 62.100 -0.007 0.000 0.883 147 T CB 0.385 69.250 68.868 -0.005 0.000 1.192 147 T HN 0.329 nan 8.240 nan 0.000 0.524 148 R N 1.416 121.945 120.500 0.048 0.000 2.541 148 R HA 0.491 4.407 4.340 -0.707 0.000 0.263 148 R C 1.249 177.597 176.300 0.080 0.000 1.112 148 R CA -0.601 55.545 56.100 0.076 0.000 1.170 148 R CB 0.722 31.090 30.300 0.114 0.000 1.167 148 R HN 0.125 nan 8.270 nan 0.000 0.582 149 K N -0.194 120.270 120.400 0.107 0.000 2.097 149 K HA -0.034 3.861 4.320 -0.707 0.000 0.205 149 K C 0.749 177.310 176.600 -0.065 0.000 1.050 149 K CA 1.440 57.777 56.287 0.083 0.000 0.938 149 K CB 0.114 32.725 32.500 0.184 0.000 0.718 149 K HN 0.678 nan 8.250 nan 0.000 0.442 150 G N -0.728 108.079 108.800 0.012 0.000 2.727 150 G HA2 0.537 4.073 3.960 -0.707 0.000 0.289 150 G HA3 0.537 4.073 3.960 -0.707 0.000 0.289 150 G C -1.444 173.528 174.900 0.119 0.000 1.418 150 G CA -0.794 44.102 45.100 -0.339 0.000 0.818 150 G HN 0.203 nan 8.290 nan 0.000 0.486 151 F N -2.248 117.583 119.950 -0.198 0.000 2.713 151 F HA 0.812 4.904 4.527 -0.725 0.000 0.311 151 F C -2.292 173.419 175.800 -0.149 0.000 1.141 151 F CA -2.039 55.950 58.000 -0.017 0.000 0.939 151 F CB 1.210 40.230 39.000 0.034 0.000 1.325 151 F HN 0.500 nan 8.300 nan 0.000 0.453 152 Y N 1.247 121.803 120.300 0.426 0.000 2.536 152 Y HA 0.731 4.847 4.550 -0.724 0.000 0.347 152 Y C -1.097 175.091 175.900 0.480 0.000 1.000 152 Y CA -1.149 57.155 58.100 0.341 0.000 1.051 152 Y CB 2.062 40.758 38.460 0.394 0.000 1.259 152 Y HN 0.594 nan 8.280 nan 0.000 0.468 153 L N 2.083 123.593 121.223 0.478 0.000 2.331 153 L HA 0.888 4.803 4.340 -0.707 0.000 0.275 153 L C -0.418 176.525 176.870 0.122 0.000 1.022 153 L CA -0.587 54.426 54.840 0.289 0.000 0.812 153 L CB 1.658 43.781 42.059 0.106 0.000 1.257 153 L HN 0.788 nan 8.230 nan 0.000 0.435 154 A N 2.349 125.164 122.820 -0.008 0.000 2.498 154 A HA 0.864 4.760 4.320 -0.707 0.000 0.298 154 A C -1.707 175.583 177.584 -0.491 0.000 1.075 154 A CA -0.401 51.527 52.037 -0.181 0.000 0.714 154 A CB 1.098 20.078 19.000 -0.034 0.000 1.299 154 A HN 0.382 nan 8.150 nan 0.000 0.407 155 F N 0.673 120.592 119.950 -0.052 0.000 2.477 155 F HA 0.502 4.801 4.527 -0.380 0.000 0.335 155 F C 0.330 175.988 175.800 -0.237 0.000 1.130 155 F CA -0.287 57.651 58.000 -0.105 0.000 0.948 155 F CB 2.185 40.973 39.000 -0.353 0.000 1.154 155 F HN 0.641 nan 8.300 nan 0.000 0.439 156 Q N 3.002 122.678 119.800 -0.208 0.000 2.314 156 Q HA 0.236 4.152 4.340 -0.707 0.000 0.259 156 Q C -1.408 174.601 176.000 0.016 0.000 0.951 156 Q CA -0.674 54.751 55.803 -0.629 0.000 0.909 156 Q CB 1.462 29.458 28.738 -1.236 0.000 1.236 156 Q HN 0.746 nan 8.270 nan 0.000 0.444 157 D N 3.823 124.251 120.400 0.047 0.000 2.232 157 D HA 0.173 4.388 4.640 -0.707 0.000 0.242 157 D C 0.629 176.852 176.300 -0.128 0.000 1.093 157 D CA -0.476 53.481 54.000 -0.071 0.000 0.845 157 D CB 0.749 41.239 40.800 -0.516 0.000 1.124 157 D HN 0.661 nan 8.370 nan 0.000 0.467 158 I N 0.798 121.332 120.570 -0.060 0.000 3.956 158 I HA 0.539 4.284 4.170 -0.707 0.000 0.333 158 I C 0.992 177.073 176.117 -0.061 0.000 1.302 158 I CA -0.389 60.884 61.300 -0.045 0.000 1.122 158 I CB 0.362 38.363 38.000 0.002 0.000 1.013 158 I HN 0.532 nan 8.210 nan 0.000 0.405 159 G N 1.282 110.021 108.800 -0.101 0.000 2.223 159 G HA2 0.186 3.722 3.960 -0.707 0.000 0.200 159 G HA3 0.186 3.722 3.960 -0.707 0.000 0.200 159 G C -0.022 174.810 174.900 -0.113 0.000 1.061 159 G CA -0.245 44.783 45.100 -0.120 0.000 0.790 159 G HN 0.679 nan 8.290 nan 0.000 0.498 160 A N -0.890 121.870 122.820 -0.101 0.000 2.248 160 A HA 0.773 4.668 4.320 -0.707 0.000 0.316 160 A C 0.493 178.026 177.584 -0.085 0.000 1.101 160 A CA -0.084 51.928 52.037 -0.042 0.000 0.875 160 A CB 1.417 20.452 19.000 0.058 0.000 1.207 160 A HN 1.325 nan 8.150 nan 0.000 0.504 161 c N 1.851 120.466 118.600 0.024 0.000 2.184 161 c HA 0.621 4.767 4.570 -0.707 0.000 0.328 161 c C -0.533 173.610 174.090 0.088 0.000 1.081 161 c CA -0.292 56.071 56.329 0.056 0.000 1.533 161 c CB -1.961 40.701 42.510 0.253 0.000 1.905 161 c HN 0.520 nan 8.230 nan 0.000 0.439 162 V N 4.893 124.797 119.914 -0.016 0.000 2.555 162 V HA 0.787 4.483 4.120 -0.707 0.000 0.302 162 V C 0.326 176.447 176.094 0.045 0.000 1.038 162 V CA -0.456 61.863 62.300 0.031 0.000 0.887 162 V CB 1.652 33.404 31.823 -0.119 0.000 0.991 162 V HN 0.879 nan 8.190 nan 0.000 0.434 163 A N 4.589 127.486 122.820 0.127 0.000 2.267 163 A HA 0.759 4.655 4.320 -0.707 0.000 0.315 163 A C -0.954 176.709 177.584 0.131 0.000 1.297 163 A CA -0.458 51.655 52.037 0.127 0.000 0.865 163 A CB 0.779 19.852 19.000 0.121 0.000 1.165 163 A HN 0.787 nan 8.150 nan 0.000 0.513 164 L N 4.242 125.502 121.223 0.062 0.000 2.268 164 L HA 0.303 4.219 4.340 -0.707 0.000 0.289 164 L C 0.267 177.104 176.870 -0.054 0.000 1.064 164 L CA -0.180 54.619 54.840 -0.068 0.000 0.824 164 L CB 0.527 42.345 42.059 -0.402 0.000 1.202 164 L HN 0.660 nan 8.230 nan 0.000 0.433 165 L N 2.318 123.594 121.223 0.088 0.000 2.416 165 L HA 0.300 4.216 4.340 -0.707 0.000 0.216 165 L C 0.648 177.695 176.870 0.295 0.000 1.098 165 L CA 0.613 55.562 54.840 0.181 0.000 0.840 165 L CB -0.575 41.577 42.059 0.155 0.000 0.981 165 L HN 0.701 nan 8.230 nan 0.000 0.462 166 S N -0.752 115.078 115.700 0.218 0.000 2.543 166 S HA 0.611 4.657 4.470 -0.707 0.000 0.273 166 S C -1.318 173.432 174.600 0.250 0.000 1.152 166 S CA -0.391 58.000 58.200 0.318 0.000 0.910 166 S CB 1.834 65.188 63.200 0.256 0.000 1.105 166 S HN -0.209 nan 8.310 nan 0.000 0.465 167 V N 5.094 125.216 119.914 0.346 0.000 2.509 167 V HA 0.581 4.277 4.120 -0.707 0.000 0.289 167 V C -0.283 176.068 176.094 0.428 0.000 1.026 167 V CA -0.628 61.900 62.300 0.380 0.000 0.872 167 V CB 1.480 33.574 31.823 0.451 0.000 1.017 167 V HN 0.822 nan 8.190 nan 0.000 0.436 168 R N 3.529 124.259 120.500 0.384 0.000 2.513 168 R HA 0.828 4.744 4.340 -0.707 0.000 0.301 168 R C -1.778 174.775 176.300 0.421 0.000 0.968 168 R CA -0.385 55.941 56.100 0.377 0.000 0.872 168 R CB 2.096 32.588 30.300 0.320 0.000 1.177 168 R HN 0.508 nan 8.270 nan 0.000 0.444 169 V N 5.977 126.136 119.914 0.408 0.000 2.487 169 V HA 0.542 4.237 4.120 -0.707 0.000 0.298 169 V C -1.125 175.220 176.094 0.419 0.000 1.028 169 V CA -0.677 61.837 62.300 0.357 0.000 0.860 169 V CB 1.185 33.218 31.823 0.349 0.000 0.991 169 V HN 0.810 nan 8.190 nan 0.000 0.427 170 Y N 3.901 124.365 120.300 0.274 0.000 2.638 170 Y HA 0.852 4.976 4.550 -0.710 0.000 0.335 170 Y C -1.251 174.872 175.900 0.371 0.000 1.155 170 Y CA -1.780 56.468 58.100 0.246 0.000 1.046 170 Y CB 1.540 40.077 38.460 0.128 0.000 1.303 170 Y HN 0.673 nan 8.280 nan 0.000 0.460 171 Y N -0.703 119.774 120.300 0.297 0.000 2.605 171 Y HA 0.736 4.859 4.550 -0.711 0.000 0.343 171 Y C -1.414 174.673 175.900 0.312 0.000 1.036 171 Y CA -1.947 56.313 58.100 0.267 0.000 1.065 171 Y CB 1.827 40.365 38.460 0.131 0.000 1.288 171 Y HN 0.565 nan 8.280 nan 0.000 0.481 172 K N 2.749 123.354 120.400 0.342 0.000 2.248 172 K HA 0.309 4.204 4.320 -0.707 0.000 0.281 172 K C -1.031 175.650 176.600 0.135 0.000 1.054 172 K CA -0.778 55.600 56.287 0.153 0.000 0.903 172 K CB 1.431 34.025 32.500 0.157 0.000 1.077 172 K HN 0.604 nan 8.250 nan 0.000 0.474 173 K N 3.378 123.771 120.400 -0.012 0.000 2.376 173 K HA 0.255 4.150 4.320 -0.707 0.000 0.257 173 K C -0.702 175.914 176.600 0.026 0.000 0.939 173 K CA -0.428 55.888 56.287 0.047 0.000 0.809 173 K CB 0.929 33.422 32.500 -0.011 0.000 1.121 173 K HN 0.862 nan 8.250 nan 0.000 0.425 174 C N 0.000 119.330 119.300 0.050 0.000 2.653 174 C HA 0.000 4.036 4.460 -0.707 0.000 0.325 174 C CA 0.000 59.036 59.018 0.030 0.000 1.963 174 C CB 0.000 27.751 27.740 0.019 0.000 2.134 174 C HN 0.000 nan 8.230 nan 0.000 0.568