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 2wis_1_B DATA FIRST_RESID 2 DATA SEQUENCE EGGPALFQSD MTFKIFIDGE VNGQKFTIVA DGSSKFPHGD FNVHAVCETG DATA SEQUENCE KLPMSWKPIC HLIXXXEPFF ARYPDGISHF AQECFPEGLS IDRTVRFEND DATA SEQUENCE GTMTSHHTYE LDDTCVVSRI TVNCDGFQPD GPIMRDQLVD ILPNETHMFP DATA SEQUENCE HGPNAVRQLA FIGFTTADGG LMMGHFDSKM TFNGSRAIEI PGPHFVTIIT DATA SEQUENCE KQMRDTSDKR DHVCQREVAY AHSVPRITSA IG 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.593 176.600 -0.012 0.000 1.382 2 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 2 E CB 0.000 29.702 29.700 0.003 0.000 0.812 3 G N 0.171 108.971 108.800 0.000 0.000 5.542 3 G HA2 0.338 4.489 3.960 0.319 0.000 0.207 3 G HA3 0.338 4.489 3.960 0.319 0.000 0.207 3 G C 0.806 175.735 174.900 0.049 0.000 0.764 3 G CA 0.351 45.465 45.100 0.022 0.000 0.692 3 G HN 0.412 nan 8.290 nan 0.000 0.330 4 G N 1.891 110.729 108.800 0.063 0.000 2.446 4 G HA2 -0.112 4.040 3.960 0.319 0.000 0.217 4 G HA3 -0.112 4.040 3.960 0.319 0.000 0.217 4 G C 0.079 175.131 174.900 0.253 0.000 1.168 4 G CA 1.491 46.686 45.100 0.160 0.000 0.771 4 G HN 0.389 nan 8.290 nan 0.000 0.551 5 P HA -0.100 nan 4.420 nan 0.000 0.217 5 P C 2.192 179.619 177.300 0.211 0.000 1.148 5 P CA 1.892 65.110 63.100 0.197 0.000 0.828 5 P CB -0.162 31.608 31.700 0.116 0.000 0.783 6 A N -0.309 122.586 122.820 0.125 0.000 1.873 6 A HA -0.218 4.294 4.320 0.319 0.000 0.218 6 A C 2.208 179.823 177.584 0.052 0.000 1.193 6 A CA 1.798 53.879 52.037 0.072 0.000 0.629 6 A CB -1.728 17.293 19.000 0.034 0.000 0.826 6 A HN 0.134 nan 8.150 nan 0.000 0.447 7 L N -2.222 119.008 121.223 0.012 0.000 2.079 7 L HA -0.161 4.371 4.340 0.319 0.000 0.210 7 L C 1.908 178.673 176.870 -0.175 0.000 1.081 7 L CA 1.100 55.855 54.840 -0.141 0.000 0.752 7 L CB -0.546 41.336 42.059 -0.294 0.000 0.896 7 L HN 0.375 nan 8.230 nan 0.000 0.433 8 F N -0.175 119.798 119.950 0.038 0.000 2.769 8 F HA -0.004 4.700 4.527 0.295 0.000 0.304 8 F C 2.030 178.036 175.800 0.342 0.000 1.158 8 F CA 0.233 58.343 58.000 0.183 0.000 1.398 8 F CB -0.442 38.655 39.000 0.161 0.000 1.094 8 F HN 0.103 nan 8.300 nan 0.000 0.553 9 Q N -0.227 119.728 119.800 0.259 0.000 2.444 9 Q HA 0.021 4.553 4.340 0.319 0.000 0.206 9 Q C 0.847 176.745 176.000 -0.169 0.000 0.948 9 Q CA 0.225 56.041 55.803 0.021 0.000 0.946 9 Q CB 0.161 28.827 28.738 -0.120 0.000 1.027 9 Q HN 0.366 nan 8.270 nan 0.000 0.513 10 S N -0.814 114.919 115.700 0.055 0.000 2.726 10 S HA 0.355 5.017 4.470 0.319 0.000 0.308 10 S C -0.696 174.033 174.600 0.215 0.000 1.115 10 S CA -1.144 57.082 58.200 0.044 0.000 0.965 10 S CB 1.505 64.711 63.200 0.011 0.000 1.145 10 S HN -0.118 nan 8.310 nan 0.000 0.532 11 D N 1.672 122.171 120.400 0.166 0.000 2.371 11 D HA 0.321 5.153 4.640 0.319 0.000 0.256 11 D C -0.005 176.416 176.300 0.203 0.000 1.193 11 D CA 0.507 54.636 54.000 0.215 0.000 0.881 11 D CB 0.281 41.157 40.800 0.127 0.000 1.143 11 D HN 0.455 nan 8.370 nan 0.000 0.473 12 M N 1.056 120.823 119.600 0.279 0.000 2.573 12 M HA 0.386 5.057 4.480 0.319 0.000 0.309 12 M C 0.621 177.048 176.300 0.211 0.000 1.202 12 M CA -0.735 54.717 55.300 0.252 0.000 0.975 12 M CB 1.770 34.623 32.600 0.422 0.000 1.600 12 M HN 0.275 nan 8.290 nan 0.000 0.479 13 T N -0.975 113.711 114.554 0.220 0.000 2.940 13 T HA 0.873 5.415 4.350 0.319 0.000 0.288 13 T C -0.784 174.141 174.700 0.374 0.000 1.045 13 T CA -0.702 61.498 62.100 0.167 0.000 1.018 13 T CB 1.645 70.540 68.868 0.045 0.000 1.151 13 T HN 0.609 nan 8.240 nan 0.000 0.529 14 F N -1.957 118.141 119.950 0.247 0.000 2.654 14 F HA 0.824 5.510 4.527 0.265 0.000 0.308 14 F C -1.130 174.777 175.800 0.179 0.000 1.108 14 F CA -1.245 56.925 58.000 0.283 0.000 0.957 14 F CB 1.916 41.211 39.000 0.492 0.000 1.309 14 F HN 0.674 nan 8.300 nan 0.000 0.446 15 K N 3.316 123.907 120.400 0.318 0.000 2.443 15 K HA 0.633 5.145 4.320 0.319 0.000 0.252 15 K C -1.731 174.852 176.600 -0.029 0.000 0.933 15 K CA -0.845 55.464 56.287 0.037 0.000 0.792 15 K CB 2.090 34.547 32.500 -0.072 0.000 1.185 15 K HN 0.649 nan 8.250 nan 0.000 0.425 16 I N 3.816 124.268 120.570 -0.196 0.000 2.406 16 I HA 0.386 4.747 4.170 0.319 0.000 0.290 16 I C -0.762 175.101 176.117 -0.424 0.000 0.999 16 I CA -0.715 60.513 61.300 -0.121 0.000 1.124 16 I CB 0.755 38.840 38.000 0.142 0.000 1.289 16 I HN 0.460 nan 8.210 nan 0.000 0.441 17 F N 5.863 125.876 119.950 0.105 0.000 2.403 17 F HA 0.511 5.178 4.527 0.234 0.000 0.355 17 F C 0.231 176.046 175.800 0.024 0.000 1.119 17 F CA -0.596 57.443 58.000 0.065 0.000 1.007 17 F CB 1.393 40.420 39.000 0.044 0.000 1.194 17 F HN 0.164 nan 8.300 nan 0.000 0.443 18 I N 3.489 124.156 120.570 0.162 0.000 2.339 18 I HA 0.251 4.612 4.170 0.319 0.000 0.290 18 I C -0.631 175.488 176.117 0.003 0.000 0.994 18 I CA -0.319 61.020 61.300 0.064 0.000 1.191 18 I CB 1.512 39.562 38.000 0.084 0.000 1.343 18 I HN 0.532 nan 8.210 nan 0.000 0.458 19 D N 5.926 126.284 120.400 -0.070 0.000 2.441 19 D HA 0.480 5.311 4.640 0.319 0.000 0.231 19 D C 0.128 176.237 176.300 -0.319 0.000 1.073 19 D CA 0.033 53.936 54.000 -0.161 0.000 0.850 19 D CB 2.641 43.391 40.800 -0.084 0.000 1.062 19 D HN 0.746 nan 8.370 nan 0.000 0.524 20 G N 1.546 109.935 108.800 -0.685 0.000 2.537 20 G HA2 0.594 4.746 3.960 0.319 0.000 0.308 20 G HA3 0.594 4.746 3.960 0.319 0.000 0.308 20 G C -0.865 173.475 174.900 -0.934 0.000 1.237 20 G CA -0.648 43.816 45.100 -1.059 0.000 0.968 20 G HN 0.362 nan 8.290 nan 0.000 0.481 21 E N -1.427 118.495 120.200 -0.462 0.000 2.308 21 E HA 0.536 5.078 4.350 0.319 0.000 0.275 21 E C -1.713 174.974 176.600 0.146 0.000 0.890 21 E CA -1.088 55.245 56.400 -0.110 0.000 0.754 21 E CB 2.199 31.865 29.700 -0.057 0.000 1.207 21 E HN 0.698 nan 8.360 nan 0.000 0.426 22 V N 4.133 124.188 119.914 0.235 0.000 2.419 22 V HA 0.409 4.721 4.120 0.319 0.000 0.287 22 V C -0.943 175.225 176.094 0.124 0.000 1.017 22 V CA -0.517 61.898 62.300 0.191 0.000 0.844 22 V CB 0.514 32.399 31.823 0.103 0.000 1.011 22 V HN 0.795 nan 8.190 nan 0.000 0.429 23 N N 4.896 123.677 118.700 0.135 0.000 2.740 23 N HA -0.176 4.756 4.740 0.319 0.000 0.248 23 N C 1.085 176.635 175.510 0.066 0.000 1.062 23 N CA 1.893 55.003 53.050 0.099 0.000 0.704 23 N CB -1.350 37.190 38.487 0.087 0.000 0.968 23 N HN 1.789 nan 8.380 nan 0.000 0.547 24 G N -1.000 107.837 108.800 0.061 0.000 2.205 24 G HA2 -0.379 3.773 3.960 0.319 0.000 0.261 24 G HA3 -0.379 3.773 3.960 0.319 0.000 0.261 24 G C -0.105 174.816 174.900 0.036 0.000 0.980 24 G CA 0.609 45.733 45.100 0.039 0.000 0.632 24 G HN 0.689 nan 8.290 nan 0.000 0.533 25 Q N 0.960 120.793 119.800 0.054 0.000 2.360 25 Q HA 0.516 5.048 4.340 0.319 0.000 0.254 25 Q C 0.188 176.244 176.000 0.093 0.000 0.975 25 Q CA -0.603 55.236 55.803 0.061 0.000 0.912 25 Q CB 0.394 29.166 28.738 0.057 0.000 1.212 25 Q HN 0.369 nan 8.270 nan 0.000 0.452 26 K N 3.511 123.938 120.400 0.046 0.000 2.326 26 K HA 0.244 4.756 4.320 0.319 0.000 0.275 26 K C -0.577 176.074 176.600 0.085 0.000 1.018 26 K CA 0.072 56.354 56.287 -0.010 0.000 0.962 26 K CB 0.454 32.932 32.500 -0.036 0.000 0.953 26 K HN 0.454 nan 8.250 nan 0.000 0.475 27 F N -1.801 118.123 119.950 -0.044 0.000 2.643 27 F HA 0.559 5.276 4.527 0.317 0.000 0.314 27 F C -0.936 174.842 175.800 -0.036 0.000 1.096 27 F CA -0.917 57.049 58.000 -0.057 0.000 0.953 27 F CB 1.683 40.615 39.000 -0.113 0.000 1.345 27 F HN 0.190 nan 8.300 nan 0.000 0.468 28 T N 2.984 117.658 114.554 0.201 0.000 2.921 28 T HA 0.652 5.194 4.350 0.319 0.000 0.297 28 T C -0.936 173.891 174.700 0.211 0.000 1.013 28 T CA -0.406 61.768 62.100 0.124 0.000 0.990 28 T CB 1.448 70.365 68.868 0.082 0.000 1.023 28 T HN 0.617 nan 8.240 nan 0.000 0.447 29 I N 2.633 123.330 120.570 0.210 0.000 2.465 29 I HA 0.612 4.974 4.170 0.319 0.000 0.291 29 I C -0.588 175.636 176.117 0.178 0.000 1.014 29 I CA -1.225 60.210 61.300 0.225 0.000 1.093 29 I CB 2.061 40.217 38.000 0.259 0.000 1.267 29 I HN 0.289 nan 8.210 nan 0.000 0.431 30 V N 6.129 126.136 119.914 0.155 0.000 2.555 30 V HA 0.918 5.229 4.120 0.319 0.000 0.302 30 V C -0.513 175.607 176.094 0.043 0.000 1.038 30 V CA -0.080 62.257 62.300 0.061 0.000 0.887 30 V CB 1.621 33.495 31.823 0.084 0.000 0.991 30 V HN 0.859 nan 8.190 nan 0.000 0.434 31 A N 4.790 127.599 122.820 -0.018 0.000 2.454 31 A HA 0.943 5.455 4.320 0.319 0.000 0.302 31 A C -1.184 176.396 177.584 -0.007 0.000 1.079 31 A CA -0.247 51.819 52.037 0.048 0.000 0.731 31 A CB 1.933 21.034 19.000 0.168 0.000 1.299 31 A HN 1.197 nan 8.150 nan 0.000 0.413 32 D N -0.847 119.542 120.400 -0.019 0.000 2.661 32 D HA 0.726 5.558 4.640 0.319 0.000 0.228 32 D C -0.110 175.959 176.300 -0.384 0.000 1.210 32 D CA 0.120 53.974 54.000 -0.243 0.000 0.826 32 D CB 1.497 42.195 40.800 -0.170 0.000 1.542 32 D HN 1.087 nan 8.370 nan 0.000 0.447 33 G N -0.357 107.847 108.800 -0.993 0.000 2.588 33 G HA2 0.585 4.737 3.960 0.319 0.000 0.281 33 G HA3 0.585 4.737 3.960 0.319 0.000 0.281 33 G C -1.466 173.083 174.900 -0.584 0.000 1.223 33 G CA -0.789 43.960 45.100 -0.585 0.000 0.871 33 G HN 0.630 nan 8.290 nan 0.000 0.492 34 S N -1.236 114.437 115.700 -0.045 0.000 2.556 34 S HA 0.732 5.393 4.470 0.319 0.000 0.271 34 S C -1.095 173.581 174.600 0.127 0.000 1.135 34 S CA -0.384 57.853 58.200 0.062 0.000 0.858 34 S CB 1.809 65.025 63.200 0.028 0.000 1.114 34 S HN 0.900 nan 8.310 nan 0.000 0.468 35 S N 1.927 117.557 115.700 -0.117 0.000 2.718 35 S HA 0.340 5.002 4.470 0.319 0.000 0.294 35 S C -1.019 173.686 174.600 0.176 0.000 1.157 35 S CA -0.802 57.301 58.200 -0.162 0.000 1.121 35 S CB -0.087 62.474 63.200 -1.065 0.000 1.015 35 S HN 0.544 nan 8.310 nan 0.000 0.479 36 K N 3.406 123.900 120.400 0.156 0.000 2.379 36 K HA 0.174 4.685 4.320 0.319 0.000 0.284 36 K C -0.010 176.604 176.600 0.022 0.000 1.044 36 K CA -0.373 55.987 56.287 0.122 0.000 0.974 36 K CB 0.383 32.934 32.500 0.085 0.000 0.962 36 K HN 0.552 nan 8.250 nan 0.000 0.474 37 F N 5.483 125.271 119.950 -0.270 0.000 2.642 37 F HA -0.045 4.670 4.527 0.314 0.000 0.371 37 F C -1.035 174.651 175.800 -0.189 0.000 1.120 37 F CA -1.253 56.459 58.000 -0.479 0.000 1.331 37 F CB 0.585 39.411 39.000 -0.291 0.000 1.044 37 F HN 0.547 nan 8.300 nan 0.000 0.594 38 P HA 0.066 nan 4.420 nan 0.000 0.253 38 P C -0.751 176.124 177.300 -0.710 0.000 1.260 38 P CA 0.655 62.749 63.100 -1.676 0.000 0.800 38 P CB -0.362 30.670 31.700 -1.113 0.000 1.162 39 H N -1.975 116.986 119.070 -0.182 0.000 1.529 39 H HA -0.066 4.688 4.556 0.331 0.000 0.092 39 H C 1.145 176.507 175.328 0.057 0.000 1.009 39 H CA 0.185 56.224 56.048 -0.014 0.000 1.878 39 H CB -1.819 27.990 29.762 0.080 0.000 2.249 39 H HN 0.222 nan 8.280 nan 0.000 0.949 40 G N 0.121 109.120 108.800 0.331 0.000 2.162 40 G HA2 -0.216 3.936 3.960 0.319 0.000 0.260 40 G HA3 -0.216 3.936 3.960 0.319 0.000 0.260 40 G C -0.464 174.629 174.900 0.321 0.000 0.976 40 G CA 0.856 46.148 45.100 0.319 0.000 0.655 40 G HN 0.868 nan 8.290 nan 0.000 0.533 41 D N -0.524 120.090 120.400 0.357 0.000 2.354 41 D HA 0.517 5.349 4.640 0.319 0.000 0.230 41 D C -0.423 176.058 176.300 0.301 0.000 1.361 41 D CA -0.390 53.750 54.000 0.233 0.000 0.992 41 D CB 0.221 41.096 40.800 0.125 0.000 1.409 41 D HN 0.553 nan 8.370 nan 0.000 0.573 42 F N 0.807 120.790 119.950 0.056 0.000 2.619 42 F HA 0.666 5.388 4.527 0.326 0.000 0.308 42 F C -1.059 174.808 175.800 0.112 0.000 1.097 42 F CA -1.002 57.037 58.000 0.064 0.000 0.953 42 F CB 1.236 40.238 39.000 0.002 0.000 1.287 42 F HN -0.139 nan 8.300 nan 0.000 0.446 43 N N 1.103 119.922 118.700 0.198 0.000 2.370 43 N HA 0.674 5.605 4.740 0.319 0.000 0.303 43 N C -1.619 174.078 175.510 0.312 0.000 1.103 43 N CA -0.771 52.357 53.050 0.130 0.000 0.848 43 N CB 2.414 40.953 38.487 0.087 0.000 1.235 43 N HN 0.711 nan 8.380 nan 0.000 0.496 44 V N 1.126 121.195 119.914 0.258 0.000 2.709 44 V HA 0.361 4.673 4.120 0.319 0.000 0.308 44 V C -1.366 174.847 176.094 0.198 0.000 1.062 44 V CA -0.644 61.857 62.300 0.336 0.000 0.901 44 V CB 1.629 33.768 31.823 0.527 0.000 1.003 44 V HN 0.837 nan 8.190 nan 0.000 0.425 45 H N 5.042 124.147 119.070 0.057 0.000 2.519 45 H HA 0.799 5.545 4.556 0.317 0.000 0.316 45 H C -0.135 175.214 175.328 0.034 0.000 1.065 45 H CA 0.470 56.531 56.048 0.021 0.000 1.264 45 H CB 1.448 31.207 29.762 -0.004 0.000 1.413 45 H HN 0.960 nan 8.280 nan 0.000 0.465 46 A N 5.026 127.621 122.820 -0.374 0.000 2.331 46 A HA 0.642 5.154 4.320 0.319 0.000 0.320 46 A C -1.179 176.230 177.584 -0.290 0.000 1.138 46 A CA -0.650 51.263 52.037 -0.207 0.000 0.790 46 A CB 1.033 20.009 19.000 -0.040 0.000 1.206 46 A HN 0.530 nan 8.150 nan 0.000 0.470 47 V N 1.372 121.289 119.914 0.006 0.000 2.604 47 V HA 0.334 4.645 4.120 0.319 0.000 0.305 47 V C -0.125 176.159 176.094 0.317 0.000 1.043 47 V CA -0.746 61.629 62.300 0.125 0.000 0.888 47 V CB 1.675 33.548 31.823 0.083 0.000 0.995 47 V HN 1.050 nan 8.190 nan 0.000 0.429 48 C N 4.172 123.707 119.300 0.391 0.000 2.322 48 C HA 0.274 4.926 4.460 0.319 0.000 0.343 48 C C 1.658 176.756 174.990 0.179 0.000 1.190 48 C CA -0.195 58.984 59.018 0.269 0.000 1.704 48 C CB -1.043 26.816 27.740 0.199 0.000 2.293 48 C HN 1.048 nan 8.230 nan 0.000 0.523 49 E N 1.868 122.164 120.200 0.160 0.000 2.204 49 E HA -0.129 4.412 4.350 0.319 0.000 0.195 49 E C 1.430 178.092 176.600 0.103 0.000 0.990 49 E CA 1.545 58.021 56.400 0.127 0.000 0.821 49 E CB 0.236 30.012 29.700 0.127 0.000 0.750 49 E HN 0.933 nan 8.360 nan 0.000 0.477 50 T N -2.190 112.427 114.554 0.105 0.000 3.287 50 T HA 0.426 4.967 4.350 0.319 0.000 0.253 50 T C 1.038 175.778 174.700 0.067 0.000 0.975 50 T CA 0.101 62.251 62.100 0.083 0.000 0.912 50 T CB 0.578 69.504 68.868 0.097 0.000 1.071 50 T HN 0.266 nan 8.240 nan 0.000 0.578 51 G N 1.870 110.715 108.800 0.075 0.000 5.353 51 G HA2 -0.300 3.852 3.960 0.319 0.000 0.283 51 G HA3 -0.300 3.852 3.960 0.319 0.000 0.283 51 G C -0.118 174.821 174.900 0.065 0.000 1.457 51 G CA 0.237 45.376 45.100 0.065 0.000 0.951 51 G HN 0.885 nan 8.290 nan 0.000 0.731 52 K N 0.538 120.955 120.400 0.029 0.000 2.426 52 K HA 0.684 5.195 4.320 0.319 0.000 0.254 52 K C -0.267 176.279 176.600 -0.090 0.000 0.936 52 K CA -0.954 55.334 56.287 0.001 0.000 0.801 52 K CB 1.357 33.856 32.500 -0.001 0.000 1.139 52 K HN 0.354 nan 8.250 nan 0.000 0.424 53 L N 6.751 127.860 121.223 -0.190 0.000 2.410 53 L HA 0.184 4.716 4.340 0.319 0.000 0.273 53 L C -1.343 175.300 176.870 -0.380 0.000 1.144 53 L CA -1.355 53.214 54.840 -0.453 0.000 0.863 53 L CB 1.151 42.677 42.059 -0.889 0.000 1.140 53 L HN 0.726 nan 8.230 nan 0.000 0.463 54 P HA -0.018 nan 4.420 nan 0.000 0.247 54 P C -0.368 176.735 177.300 -0.327 0.000 1.225 54 P CA 0.539 63.477 63.100 -0.270 0.000 0.768 54 P CB 0.097 31.679 31.700 -0.196 0.000 1.020 55 M N -4.215 115.110 119.600 -0.458 0.000 2.813 55 M HA 0.463 5.134 4.480 0.319 0.000 0.270 55 M C -0.601 175.429 176.300 -0.450 0.000 1.267 55 M CA -1.115 53.916 55.300 -0.448 0.000 0.822 55 M CB 1.778 34.045 32.600 -0.555 0.000 1.671 55 M HN -0.390 nan 8.290 nan 0.000 0.468 56 S N -0.219 115.264 115.700 -0.362 0.000 2.552 56 S HA 0.053 4.715 4.470 0.319 0.000 0.289 56 S C 0.088 174.514 174.600 -0.289 0.000 1.304 56 S CA 0.146 58.187 58.200 -0.265 0.000 1.063 56 S CB 0.084 63.131 63.200 -0.255 0.000 0.848 56 S HN 0.716 nan 8.310 nan 0.000 0.499 57 W N 3.658 124.839 121.300 -0.199 0.000 2.465 57 W HA 0.019 4.865 4.660 0.311 0.000 0.268 57 W C 2.128 178.577 176.519 -0.118 0.000 1.242 57 W CA 0.339 57.587 57.345 -0.162 0.000 1.248 57 W CB -0.079 29.303 29.460 -0.131 0.000 1.118 57 W HN 0.669 nan 8.180 nan 0.000 0.587 58 K N -0.075 120.372 120.400 0.079 0.000 2.009 58 K HA -0.175 4.336 4.320 0.319 0.000 0.210 58 K C -0.648 175.983 176.600 0.051 0.000 1.049 58 K CA 1.663 57.999 56.287 0.082 0.000 0.929 58 K CB -1.874 30.628 32.500 0.003 0.000 0.714 58 K HN -0.019 nan 8.250 nan 0.000 0.440 59 P HA -0.087 nan 4.420 nan 0.000 0.228 59 P C 0.507 177.924 177.300 0.196 0.000 1.151 59 P CA 0.877 63.964 63.100 -0.021 0.000 0.770 59 P CB 0.072 31.640 31.700 -0.221 0.000 0.786 60 I N -0.628 119.988 120.570 0.075 0.000 3.111 60 I HA -0.131 4.231 4.170 0.319 0.000 0.272 60 I C 2.259 178.424 176.117 0.080 0.000 1.268 60 I CA 0.779 62.107 61.300 0.046 0.000 1.467 60 I CB -1.525 36.524 38.000 0.082 0.000 1.087 60 I HN 0.175 nan 8.210 nan 0.000 0.467 61 C N 1.653 121.080 119.300 0.212 0.000 2.401 61 C HA -0.222 4.430 4.460 0.319 0.000 0.276 61 C C 2.809 177.920 174.990 0.202 0.000 1.233 61 C CA 1.355 60.509 59.018 0.226 0.000 1.753 61 C CB -1.951 25.963 27.740 0.289 0.000 2.029 61 C HN 0.634 nan 8.230 nan 0.000 0.478 62 H N 0.069 119.311 119.070 0.288 0.000 2.547 62 H HA 0.111 4.859 4.556 0.320 0.000 0.272 62 H C 1.681 177.218 175.328 0.349 0.000 0.989 62 H CA 0.784 57.016 56.048 0.306 0.000 1.214 62 H CB -0.429 29.584 29.762 0.419 0.000 1.389 62 H HN 0.393 nan 8.280 nan 0.000 0.577 63 L N 1.817 122.919 121.223 -0.202 0.000 2.095 63 L HA 0.128 4.660 4.340 0.319 0.000 0.204 63 L C 1.651 178.605 176.870 0.140 0.000 1.080 63 L CA 0.786 55.620 54.840 -0.010 0.000 0.759 63 L CB -0.427 41.571 42.059 -0.102 0.000 0.914 63 L HN 0.383 nan 8.230 nan 0.000 0.439 69 P HA -0.138 nan 4.420 nan 0.000 0.221 69 P C 1.256 178.337 177.300 -0.365 0.000 1.145 69 P CA 1.016 63.864 63.100 -0.419 0.000 0.795 69 P CB -0.264 31.313 31.700 -0.204 0.000 0.775 70 F N -3.612 116.084 119.950 -0.424 0.000 2.604 70 F HA 0.139 4.859 4.527 0.321 0.000 0.298 70 F C 1.548 176.959 175.800 -0.648 0.000 1.131 70 F CA 0.200 57.733 58.000 -0.777 0.000 1.457 70 F CB -1.619 36.742 39.000 -1.065 0.000 1.095 70 F HN -0.273 nan 8.300 nan 0.000 0.574 71 F N 1.503 121.117 119.950 -0.560 0.000 2.765 71 F HA 0.467 5.195 4.527 0.334 0.000 0.302 71 F C 1.428 177.126 175.800 -0.170 0.000 1.111 71 F CA -1.208 56.458 58.000 -0.557 0.000 1.359 71 F CB -1.005 37.248 39.000 -1.245 0.000 1.097 71 F HN -0.029 nan 8.300 nan 0.000 0.577 72 A N 0.931 123.863 122.820 0.185 0.000 2.450 72 A HA 0.306 4.817 4.320 0.319 0.000 0.255 72 A C 0.656 178.419 177.584 0.298 0.000 1.096 72 A CA -0.479 51.712 52.037 0.257 0.000 0.778 72 A CB -0.079 19.050 19.000 0.214 0.000 1.031 72 A HN 0.285 nan 8.150 nan 0.000 0.494 73 R N 2.554 123.206 120.500 0.254 0.000 2.402 73 R HA 0.212 4.743 4.340 0.319 0.000 0.331 73 R C -1.310 175.076 176.300 0.145 0.000 1.040 73 R CA 0.327 56.547 56.100 0.201 0.000 0.980 73 R CB -0.340 30.038 30.300 0.129 0.000 0.967 73 R HN 0.656 nan 8.270 nan 0.000 0.440 74 Y N 5.489 125.745 120.300 -0.074 0.000 2.335 74 Y HA 0.373 5.117 4.550 0.322 0.000 0.323 74 Y C -1.558 174.320 175.900 -0.037 0.000 1.224 74 Y CA -2.104 55.911 58.100 -0.141 0.000 1.241 74 Y CB 1.108 39.368 38.460 -0.332 0.000 1.235 74 Y HN 0.612 nan 8.280 nan 0.000 0.492 75 P HA 0.187 nan 4.420 nan 0.000 0.290 75 P C -1.547 175.797 177.300 0.073 0.000 1.275 75 P CA -0.777 62.344 63.100 0.035 0.000 0.841 75 P CB 0.916 32.612 31.700 -0.007 0.000 1.042 76 D N 0.697 121.139 120.400 0.069 0.000 2.793 76 D HA 0.212 5.044 4.640 0.319 0.000 0.230 76 D C 1.406 177.730 176.300 0.041 0.000 1.139 76 D CA 0.950 54.987 54.000 0.062 0.000 0.838 76 D CB -0.750 40.081 40.800 0.052 0.000 1.149 76 D HN 0.788 nan 8.370 nan 0.000 0.526 77 G N 1.339 110.163 108.800 0.041 0.000 2.232 77 G HA2 -0.248 3.903 3.960 0.319 0.000 0.226 77 G HA3 -0.248 3.903 3.960 0.319 0.000 0.226 77 G C 0.040 174.944 174.900 0.005 0.000 0.996 77 G CA -0.167 44.946 45.100 0.022 0.000 0.626 77 G HN 0.542 nan 8.290 nan 0.000 0.509 78 I N 1.908 122.480 120.570 0.003 0.000 2.378 78 I HA 0.609 4.971 4.170 0.319 0.000 0.291 78 I C 0.718 176.870 176.117 0.057 0.000 0.992 78 I CA -0.635 60.641 61.300 -0.041 0.000 1.154 78 I CB 1.868 39.752 38.000 -0.192 0.000 1.315 78 I HN 0.144 nan 8.210 nan 0.000 0.448 79 S N 5.708 121.421 115.700 0.021 0.000 2.531 79 S HA 0.088 4.749 4.470 0.319 0.000 0.279 79 S C 0.101 174.707 174.600 0.010 0.000 1.305 79 S CA -0.076 58.151 58.200 0.045 0.000 1.058 79 S CB -0.099 63.126 63.200 0.041 0.000 0.899 79 S HN 0.646 nan 8.310 nan 0.000 0.493 80 H N 5.566 124.493 119.070 -0.237 0.000 2.923 80 H HA 0.169 4.920 4.556 0.324 0.000 0.251 80 H C 0.897 176.009 175.328 -0.360 0.000 1.741 80 H CA -0.521 55.120 56.048 -0.679 0.000 1.387 80 H CB -0.219 29.140 29.762 -0.671 0.000 1.740 80 H HN 0.867 nan 8.280 nan 0.000 0.544 81 F N 3.375 123.239 119.950 -0.144 0.000 2.045 81 F HA -0.411 4.309 4.527 0.321 0.000 0.297 81 F C 2.340 178.060 175.800 -0.134 0.000 1.114 81 F CA 2.185 60.125 58.000 -0.100 0.000 1.207 81 F CB -0.356 38.633 39.000 -0.018 0.000 0.964 81 F HN 0.597 nan 8.300 nan 0.000 0.486 82 A N -0.434 122.391 122.820 0.009 0.000 1.927 82 A HA -0.322 4.190 4.320 0.319 0.000 0.220 82 A C 2.081 179.532 177.584 -0.223 0.000 1.185 82 A CA 2.269 54.250 52.037 -0.093 0.000 0.639 82 A CB -0.937 18.058 19.000 -0.008 0.000 0.820 82 A HN 0.708 nan 8.150 nan 0.000 0.451 83 Q N -1.341 118.096 119.800 -0.604 0.000 2.096 83 Q HA -0.107 4.425 4.340 0.319 0.000 0.197 83 Q C 2.001 177.957 176.000 -0.072 0.000 0.964 83 Q CA 0.914 56.408 55.803 -0.514 0.000 0.838 83 Q CB -0.148 28.032 28.738 -0.930 0.000 0.906 83 Q HN 0.594 nan 8.270 nan 0.000 0.444 84 E N 0.461 120.520 120.200 -0.235 0.000 2.097 84 E HA -0.218 4.323 4.350 0.319 0.000 0.196 84 E C 2.007 178.433 176.600 -0.289 0.000 1.000 84 E CA 0.926 57.180 56.400 -0.244 0.000 0.804 84 E CB -0.349 29.140 29.700 -0.352 0.000 0.740 84 E HN 0.367 nan 8.360 nan 0.000 0.454 85 C N 0.291 119.344 119.300 -0.411 0.000 2.409 85 C HA -0.091 4.561 4.460 0.319 0.000 0.284 85 C C 1.246 176.157 174.990 -0.132 0.000 1.354 85 C CA -0.078 58.703 59.018 -0.394 0.000 1.787 85 C CB -1.273 26.186 27.740 -0.469 0.000 1.900 85 C HN 0.091 nan 8.230 nan 0.000 0.520 86 F N 1.327 121.284 119.950 0.011 0.000 2.370 86 F HA 0.296 4.969 4.527 0.244 0.000 0.319 86 F C -0.630 175.190 175.800 0.033 0.000 1.129 86 F CA -1.962 56.060 58.000 0.037 0.000 1.109 86 F CB -0.049 38.954 39.000 0.005 0.000 1.262 86 F HN -0.082 nan 8.300 nan 0.000 0.534 87 P HA -0.104 nan 4.420 nan 0.000 0.223 87 P C 0.548 177.926 177.300 0.130 0.000 1.151 87 P CA 1.232 64.461 63.100 0.214 0.000 0.787 87 P CB 0.112 31.872 31.700 0.100 0.000 0.788 88 E N 0.117 120.352 120.200 0.059 0.000 2.331 88 E HA 0.105 4.647 4.350 0.319 0.000 0.199 88 E C 1.390 177.884 176.600 -0.175 0.000 1.008 88 E CA 0.917 57.286 56.400 -0.052 0.000 0.843 88 E CB -0.807 28.831 29.700 -0.103 0.000 0.761 88 E HN 0.327 nan 8.360 nan 0.000 0.507 89 G N 0.278 108.860 108.800 -0.364 0.000 2.681 89 G HA2 -0.148 4.004 3.960 0.319 0.000 0.220 89 G HA3 -0.148 4.004 3.960 0.319 0.000 0.220 89 G C -0.684 173.966 174.900 -0.417 0.000 1.353 89 G CA -0.327 44.364 45.100 -0.682 0.000 0.872 89 G HN 0.557 nan 8.290 nan 0.000 0.557 90 L N -4.046 117.021 121.223 -0.261 0.000 2.518 90 L HA 0.906 5.438 4.340 0.319 0.000 0.257 90 L C -0.182 176.752 176.870 0.106 0.000 0.980 90 L CA -0.908 53.907 54.840 -0.042 0.000 0.837 90 L CB 1.784 43.831 42.059 -0.020 0.000 1.410 90 L HN 0.871 nan 8.230 nan 0.000 0.410 91 S N 1.861 117.611 115.700 0.084 0.000 2.608 91 S HA 0.758 5.420 4.470 0.319 0.000 0.291 91 S C -0.435 174.188 174.600 0.038 0.000 1.146 91 S CA -0.542 57.677 58.200 0.032 0.000 1.043 91 S CB 1.367 64.573 63.200 0.009 0.000 1.037 91 S HN 0.507 nan 8.310 nan 0.000 0.520 92 I N 2.197 122.718 120.570 -0.081 0.000 2.436 92 I HA 0.336 4.697 4.170 0.319 0.000 0.289 92 I C -0.974 175.005 176.117 -0.229 0.000 1.010 92 I CA -0.582 60.613 61.300 -0.175 0.000 1.098 92 I CB 1.777 39.563 38.000 -0.356 0.000 1.266 92 I HN 0.456 nan 8.210 nan 0.000 0.434 93 D N 7.157 127.492 120.400 -0.109 0.000 2.303 93 D HA 0.367 5.199 4.640 0.319 0.000 0.236 93 D C -0.537 175.704 176.300 -0.098 0.000 1.068 93 D CA -0.384 53.613 54.000 -0.006 0.000 0.830 93 D CB 2.555 43.405 40.800 0.083 0.000 1.109 93 D HN 0.408 nan 8.370 nan 0.000 0.496 94 R N 0.999 121.462 120.500 -0.061 0.000 2.574 94 R HA 0.394 4.926 4.340 0.319 0.000 0.288 94 R C -1.207 175.027 176.300 -0.109 0.000 1.004 94 R CA -0.542 55.447 56.100 -0.185 0.000 0.895 94 R CB 1.567 31.722 30.300 -0.242 0.000 1.191 94 R HN 0.428 nan 8.270 nan 0.000 0.444 95 T N 0.436 114.872 114.554 -0.196 0.000 2.792 95 T HA 0.459 5.000 4.350 0.319 0.000 0.280 95 T C -0.366 174.217 174.700 -0.195 0.000 0.990 95 T CA -0.713 61.316 62.100 -0.119 0.000 0.960 95 T CB 1.666 70.485 68.868 -0.082 0.000 0.939 95 T HN 0.190 nan 8.240 nan 0.000 0.439 96 V N 3.959 123.805 119.914 -0.113 0.000 2.328 96 V HA 0.484 4.795 4.120 0.319 0.000 0.278 96 V C 0.496 176.489 176.094 -0.170 0.000 1.021 96 V CA -0.880 61.307 62.300 -0.188 0.000 0.838 96 V CB 0.904 32.594 31.823 -0.223 0.000 0.999 96 V HN 0.895 nan 8.190 nan 0.000 0.447 97 R N 4.417 124.825 120.500 -0.154 0.000 2.230 97 R HA 0.421 4.953 4.340 0.319 0.000 0.337 97 R C -1.171 175.094 176.300 -0.059 0.000 1.063 97 R CA -0.438 55.616 56.100 -0.076 0.000 0.935 97 R CB 0.381 30.647 30.300 -0.056 0.000 1.121 97 R HN 0.555 nan 8.270 nan 0.000 0.486 98 F N 2.640 122.653 119.950 0.105 0.000 2.438 98 F HA 0.120 4.838 4.527 0.317 0.000 0.356 98 F C 0.949 176.809 175.800 0.100 0.000 1.099 98 F CA -0.131 57.969 58.000 0.165 0.000 1.185 98 F CB 0.900 40.006 39.000 0.176 0.000 1.115 98 F HN 0.343 nan 8.300 nan 0.000 0.526 99 E N 2.941 123.341 120.200 0.333 0.000 2.558 99 E HA -0.124 4.418 4.350 0.319 0.000 0.255 99 E C 0.265 176.956 176.600 0.151 0.000 0.968 99 E CA 0.459 56.976 56.400 0.196 0.000 0.939 99 E CB -0.050 29.783 29.700 0.221 0.000 0.921 99 E HN 0.671 nan 8.360 nan 0.000 0.477 100 N N 1.827 120.573 118.700 0.076 0.000 2.661 100 N HA -0.273 4.659 4.740 0.319 0.000 0.249 100 N C -0.383 175.151 175.510 0.041 0.000 1.142 100 N CA 1.383 54.461 53.050 0.047 0.000 0.727 100 N CB -0.776 37.740 38.487 0.048 0.000 1.099 100 N HN 0.664 nan 8.380 nan 0.000 0.558 101 D N -1.538 118.888 120.400 0.044 0.000 3.374 101 D HA 0.418 5.249 4.640 0.319 0.000 0.259 101 D C 0.708 176.880 176.300 -0.214 0.000 1.376 101 D CA -0.049 53.928 54.000 -0.038 0.000 1.030 101 D CB -0.080 40.735 40.800 0.024 0.000 1.281 101 D HN -0.022 nan 8.370 nan 0.000 0.637 102 G N -0.835 107.560 108.800 -0.675 0.000 2.616 102 G HA2 0.457 4.609 3.960 0.319 0.000 0.268 102 G HA3 0.457 4.609 3.960 0.319 0.000 0.268 102 G C -0.647 173.853 174.900 -0.668 0.000 1.213 102 G CA -0.102 44.247 45.100 -1.252 0.000 0.926 102 G HN 0.349 nan 8.290 nan 0.000 0.523 103 T N 1.281 115.585 114.554 -0.416 0.000 2.779 103 T HA 0.446 4.987 4.350 0.319 0.000 0.280 103 T C 0.173 175.005 174.700 0.220 0.000 0.987 103 T CA -0.150 61.934 62.100 -0.027 0.000 0.966 103 T CB 1.062 69.915 68.868 -0.025 0.000 0.933 103 T HN 0.292 nan 8.240 nan 0.000 0.442 104 M N 3.125 122.957 119.600 0.386 0.000 2.113 104 M HA 0.330 5.002 4.480 0.319 0.000 0.352 104 M C -0.213 176.231 176.300 0.239 0.000 1.170 104 M CA -0.358 55.195 55.300 0.422 0.000 1.053 104 M CB 1.042 33.970 32.600 0.547 0.000 1.601 104 M HN 0.457 nan 8.290 nan 0.000 0.459 105 T N 2.093 116.769 114.554 0.203 0.000 2.792 105 T HA 0.592 5.133 4.350 0.319 0.000 0.280 105 T C -0.455 174.346 174.700 0.169 0.000 0.990 105 T CA -0.779 61.407 62.100 0.143 0.000 0.960 105 T CB 1.205 70.133 68.868 0.100 0.000 0.939 105 T HN 0.741 nan 8.240 nan 0.000 0.439 106 S N 2.157 117.978 115.700 0.202 0.000 2.569 106 S HA 0.701 5.363 4.470 0.319 0.000 0.280 106 S C -1.327 173.477 174.600 0.340 0.000 1.111 106 S CA -0.986 57.364 58.200 0.250 0.000 0.887 106 S CB 1.750 65.135 63.200 0.309 0.000 1.095 106 S HN 0.818 nan 8.310 nan 0.000 0.476 107 H N 0.643 119.843 119.070 0.217 0.000 2.609 107 H HA 0.663 5.414 4.556 0.325 0.000 0.344 107 H C -1.327 174.174 175.328 0.288 0.000 1.040 107 H CA -0.315 55.888 56.048 0.258 0.000 1.216 107 H CB 0.792 30.617 29.762 0.105 0.000 1.529 107 H HN 0.794 nan 8.280 nan 0.000 0.519 108 H N 1.577 120.416 119.070 -0.386 0.000 2.679 108 H HA 0.551 5.291 4.556 0.306 0.000 0.367 108 H C -0.399 174.685 175.328 -0.407 0.000 1.162 108 H CA -0.778 55.092 56.048 -0.298 0.000 1.181 108 H CB 1.792 31.466 29.762 -0.145 0.000 1.693 108 H HN 0.698 nan 8.280 nan 0.000 0.538 109 T N -0.854 113.537 114.554 -0.272 0.000 2.912 109 T HA 0.624 5.165 4.350 0.319 0.000 0.299 109 T C -1.371 173.111 174.700 -0.363 0.000 1.052 109 T CA -0.900 61.090 62.100 -0.182 0.000 0.996 109 T CB 1.038 69.885 68.868 -0.034 0.000 1.070 109 T HN 0.420 nan 8.240 nan 0.000 0.465 110 Y N 0.724 121.092 120.300 0.113 0.000 2.331 110 Y HA 0.605 5.300 4.550 0.243 0.000 0.334 110 Y C 0.127 176.104 175.900 0.128 0.000 0.960 110 Y CA -0.999 57.202 58.100 0.169 0.000 1.130 110 Y CB 1.757 40.377 38.460 0.266 0.000 1.164 110 Y HN 0.560 nan 8.280 nan 0.000 0.458 111 E N 3.348 123.725 120.200 0.295 0.000 2.195 111 E HA 0.392 4.933 4.350 0.319 0.000 0.271 111 E C -1.061 175.693 176.600 0.257 0.000 0.923 111 E CA -0.844 55.698 56.400 0.236 0.000 0.790 111 E CB 2.899 32.681 29.700 0.136 0.000 1.155 111 E HN 0.609 nan 8.360 nan 0.000 0.402 112 L N 2.285 123.644 121.223 0.226 0.000 2.264 112 L HA 0.226 4.757 4.340 0.319 0.000 0.289 112 L C -0.223 176.654 176.870 0.011 0.000 1.044 112 L CA -0.191 54.667 54.840 0.030 0.000 0.807 112 L CB 0.802 42.840 42.059 -0.035 0.000 1.192 112 L HN 0.374 nan 8.230 nan 0.000 0.425 113 D N 4.257 124.653 120.400 -0.007 0.000 2.683 113 D HA 0.153 4.985 4.640 0.319 0.000 0.309 113 D C 0.312 176.602 176.300 -0.017 0.000 1.238 113 D CA -0.075 53.931 54.000 0.010 0.000 0.936 113 D CB 0.378 41.208 40.800 0.050 0.000 1.001 113 D HN 0.705 nan 8.370 nan 0.000 0.505 114 D N 0.241 120.611 120.400 -0.049 0.000 4.620 114 D HA -0.257 4.575 4.640 0.319 0.000 0.133 114 D C 0.529 176.767 176.300 -0.103 0.000 0.718 114 D CA 2.903 56.865 54.000 -0.063 0.000 1.098 114 D CB -1.070 39.713 40.800 -0.029 0.000 0.615 114 D HN 0.285 nan 8.370 nan 0.000 0.578 115 T N -1.412 113.106 114.554 -0.060 0.000 3.273 115 T HA 0.449 4.991 4.350 0.319 0.000 0.254 115 T C 0.592 175.297 174.700 0.008 0.000 1.002 115 T CA 0.171 62.242 62.100 -0.050 0.000 0.913 115 T CB -0.703 68.163 68.868 -0.003 0.000 1.056 115 T HN 0.590 nan 8.240 nan 0.000 0.576 116 C N 1.919 121.217 119.300 -0.002 0.000 2.364 116 C HA 0.714 5.365 4.460 0.319 0.000 0.324 116 C C -0.301 174.719 174.990 0.051 0.000 1.234 116 C CA -0.570 58.493 59.018 0.074 0.000 1.417 116 C CB 0.205 27.995 27.740 0.083 0.000 2.101 116 C HN 0.457 nan 8.230 nan 0.000 0.466 117 V N 7.213 127.198 119.914 0.118 0.000 2.383 117 V HA 0.384 4.696 4.120 0.319 0.000 0.275 117 V C 0.145 176.400 176.094 0.268 0.000 1.036 117 V CA -0.318 62.018 62.300 0.060 0.000 0.889 117 V CB 1.289 32.967 31.823 -0.241 0.000 0.985 117 V HN 0.699 nan 8.190 nan 0.000 0.459 118 V N 4.167 124.233 119.914 0.254 0.000 2.407 118 V HA 0.473 4.785 4.120 0.319 0.000 0.278 118 V C 0.326 176.609 176.094 0.314 0.000 1.037 118 V CA -0.039 62.450 62.300 0.315 0.000 0.900 118 V CB 1.658 33.665 31.823 0.307 0.000 0.983 118 V HN 0.879 nan 8.190 nan 0.000 0.459 119 S N 5.545 121.428 115.700 0.305 0.000 2.519 119 S HA 0.682 5.344 4.470 0.319 0.000 0.309 119 S C -0.567 174.121 174.600 0.146 0.000 1.100 119 S CA -0.803 57.462 58.200 0.108 0.000 1.059 119 S CB 0.735 64.077 63.200 0.237 0.000 1.008 119 S HN 0.745 nan 8.310 nan 0.000 0.478 120 R N 3.899 124.397 120.500 -0.004 0.000 2.476 120 R HA 0.618 5.149 4.340 0.319 0.000 0.305 120 R C -1.183 175.088 176.300 -0.048 0.000 0.965 120 R CA -0.387 55.758 56.100 0.075 0.000 0.867 120 R CB 1.505 31.848 30.300 0.072 0.000 1.176 120 R HN 0.577 nan 8.270 nan 0.000 0.447 121 I N 1.473 122.020 120.570 -0.039 0.000 2.533 121 I HA 0.276 4.638 4.170 0.319 0.000 0.290 121 I C -0.392 175.686 176.117 -0.065 0.000 1.056 121 I CA -0.644 60.571 61.300 -0.142 0.000 1.057 121 I CB 2.694 40.502 38.000 -0.320 0.000 1.240 121 I HN 0.407 nan 8.210 nan 0.000 0.423 122 T N 5.496 120.035 114.554 -0.025 0.000 2.756 122 T HA 0.445 4.987 4.350 0.319 0.000 0.290 122 T C -0.761 173.932 174.700 -0.011 0.000 0.985 122 T CA -0.345 61.742 62.100 -0.021 0.000 0.955 122 T CB 1.505 70.385 68.868 0.019 0.000 0.930 122 T HN 0.293 nan 8.240 nan 0.000 0.451 123 V N 5.196 125.074 119.914 -0.060 0.000 2.604 123 V HA 0.582 4.893 4.120 0.319 0.000 0.305 123 V C -0.852 175.239 176.094 -0.004 0.000 1.043 123 V CA -0.904 61.398 62.300 0.003 0.000 0.888 123 V CB 1.855 33.706 31.823 0.047 0.000 0.995 123 V HN 0.846 nan 8.190 nan 0.000 0.429 124 N N 5.337 124.086 118.700 0.082 0.000 2.443 124 N HA 0.417 5.349 4.740 0.319 0.000 0.269 124 N C -1.346 174.289 175.510 0.209 0.000 0.985 124 N CA -0.361 52.750 53.050 0.101 0.000 0.921 124 N CB 1.414 39.947 38.487 0.078 0.000 1.195 124 N HN 0.713 nan 8.380 nan 0.000 0.492 125 C N 2.730 122.188 119.300 0.263 0.000 2.264 125 C HA 0.506 5.157 4.460 0.319 0.000 0.322 125 C C -0.344 174.921 174.990 0.459 0.000 1.210 125 C CA -1.048 58.258 59.018 0.480 0.000 1.539 125 C CB -0.327 27.615 27.740 0.337 0.000 2.167 125 C HN 0.546 nan 8.230 nan 0.000 0.463 126 D N 1.013 121.620 120.400 0.344 0.000 2.457 126 D HA 0.520 5.351 4.640 0.319 0.000 0.240 126 D C 0.738 177.037 176.300 -0.002 0.000 1.041 126 D CA 0.306 54.406 54.000 0.168 0.000 0.861 126 D CB 2.151 43.001 40.800 0.083 0.000 1.394 126 D HN 0.865 nan 8.370 nan 0.000 0.473 127 G N 1.291 110.103 108.800 0.020 0.000 2.143 127 G HA2 -0.280 3.872 3.960 0.319 0.000 0.248 127 G HA3 -0.280 3.872 3.960 0.319 0.000 0.248 127 G C 0.012 174.836 174.900 -0.126 0.000 0.991 127 G CA -0.224 44.837 45.100 -0.064 0.000 0.689 127 G HN 0.387 nan 8.290 nan 0.000 0.522 128 F N 1.361 121.328 119.950 0.028 0.000 2.456 128 F HA 0.342 5.061 4.527 0.319 0.000 0.358 128 F C 1.290 177.083 175.800 -0.012 0.000 1.095 128 F CA -0.288 57.712 58.000 0.001 0.000 1.216 128 F CB 0.793 39.777 39.000 -0.026 0.000 1.125 128 F HN 0.062 nan 8.300 nan 0.000 0.549 129 Q N 5.543 125.431 119.800 0.147 0.000 2.271 129 Q HA 0.061 4.593 4.340 0.319 0.000 0.273 129 Q C -1.778 174.263 176.000 0.068 0.000 1.051 129 Q CA -1.417 54.433 55.803 0.079 0.000 0.901 129 Q CB 0.717 29.484 28.738 0.050 0.000 1.174 129 Q HN 0.383 nan 8.270 nan 0.000 0.385 130 P HA -0.139 nan 4.420 nan 0.000 0.220 130 P C 0.173 177.475 177.300 0.003 0.000 1.148 130 P CA 1.179 64.290 63.100 0.019 0.000 0.803 130 P CB 0.282 31.992 31.700 0.017 0.000 0.782 131 D N -1.740 118.665 120.400 0.008 0.000 2.525 131 D HA 0.207 5.038 4.640 0.319 0.000 0.229 131 D C 0.820 177.122 176.300 0.003 0.000 1.202 131 D CA -0.535 53.466 54.000 0.002 0.000 0.828 131 D CB -0.572 40.230 40.800 0.004 0.000 1.008 131 D HN -0.063 nan 8.370 nan 0.000 0.493 132 G N 0.756 109.560 108.800 0.007 0.000 2.502 132 G HA2 0.408 4.559 3.960 0.319 0.000 0.305 132 G HA3 0.408 4.559 3.960 0.319 0.000 0.305 132 G C -1.639 173.247 174.900 -0.023 0.000 1.190 132 G CA -1.569 43.534 45.100 0.005 0.000 0.933 132 G HN -0.162 nan 8.290 nan 0.000 0.503 133 P HA -0.067 nan 4.420 nan 0.000 0.221 133 P C 1.699 178.930 177.300 -0.114 0.000 1.145 133 P CA 0.760 63.828 63.100 -0.053 0.000 0.795 133 P CB 0.301 31.983 31.700 -0.031 0.000 0.775 134 I N -1.362 119.115 120.570 -0.155 0.000 2.235 134 I HA -0.155 4.206 4.170 0.319 0.000 0.241 134 I C 2.349 178.315 176.117 -0.252 0.000 1.085 134 I CA 1.202 62.338 61.300 -0.273 0.000 1.378 134 I CB -0.526 37.238 38.000 -0.394 0.000 1.076 134 I HN -0.146 nan 8.210 nan 0.000 0.415 135 M N 0.227 119.718 119.600 -0.182 0.000 2.229 135 M HA -0.123 4.549 4.480 0.319 0.000 0.264 135 M C 1.909 178.133 176.300 -0.126 0.000 1.063 135 M CA 1.592 56.796 55.300 -0.160 0.000 1.114 135 M CB -1.157 31.391 32.600 -0.086 0.000 1.387 135 M HN 0.191 nan 8.290 nan 0.000 0.420 136 R N 0.061 120.504 120.500 -0.096 0.000 2.334 136 R HA 0.038 4.570 4.340 0.319 0.000 0.220 136 R C -0.163 176.093 176.300 -0.074 0.000 0.917 136 R CA -0.066 55.992 56.100 -0.071 0.000 1.073 136 R CB -0.070 30.203 30.300 -0.044 0.000 1.056 136 R HN 0.203 nan 8.270 nan 0.000 0.506 137 D N 1.718 122.056 120.400 -0.103 0.000 2.716 137 D HA -0.171 4.661 4.640 0.319 0.000 0.239 137 D C -0.242 176.025 176.300 -0.055 0.000 1.125 137 D CA 0.851 54.797 54.000 -0.090 0.000 0.681 137 D CB -0.817 39.941 40.800 -0.071 0.000 1.070 137 D HN 0.365 nan 8.370 nan 0.000 0.432 138 Q N -0.564 119.202 119.800 -0.056 0.000 2.201 138 Q HA 0.235 4.766 4.340 0.319 0.000 0.236 138 Q C -0.255 175.737 176.000 -0.013 0.000 0.857 138 Q CA -0.523 55.264 55.803 -0.027 0.000 1.025 138 Q CB 0.730 29.455 28.738 -0.020 0.000 1.124 138 Q HN 0.199 nan 8.270 nan 0.000 0.473 139 L N 0.138 121.347 121.223 -0.023 0.000 2.295 139 L HA 0.209 4.740 4.340 0.319 0.000 0.285 139 L C 0.700 177.598 176.870 0.047 0.000 1.035 139 L CA -0.039 54.807 54.840 0.010 0.000 0.806 139 L CB 1.720 43.739 42.059 -0.066 0.000 1.214 139 L HN -0.069 nan 8.230 nan 0.000 0.426 140 V N 1.372 121.336 119.914 0.083 0.000 2.806 140 V HA 0.198 4.509 4.120 0.319 0.000 0.239 140 V C -0.345 175.803 176.094 0.089 0.000 1.113 140 V CA 0.764 63.106 62.300 0.069 0.000 1.137 140 V CB 0.421 32.277 31.823 0.054 0.000 0.865 140 V HN 0.947 nan 8.190 nan 0.000 0.482 141 D N -1.688 118.790 120.400 0.129 0.000 2.615 141 D HA 0.412 5.243 4.640 0.319 0.000 0.267 141 D C -1.080 175.327 176.300 0.180 0.000 1.236 141 D CA -0.545 53.532 54.000 0.129 0.000 0.839 141 D CB 1.217 42.056 40.800 0.065 0.000 1.380 141 D HN 0.078 nan 8.370 nan 0.000 0.433 142 I N 0.566 121.208 120.570 0.120 0.000 2.321 142 I HA 0.256 4.618 4.170 0.319 0.000 0.291 142 I C -0.491 175.567 176.117 -0.099 0.000 0.998 142 I CA -1.102 60.197 61.300 -0.001 0.000 1.227 142 I CB 1.048 39.098 38.000 0.084 0.000 1.368 142 I HN 0.205 nan 8.210 nan 0.000 0.466 143 L N 8.856 129.959 121.223 -0.200 0.000 2.426 143 L HA 0.327 4.858 4.340 0.319 0.000 0.271 143 L C -1.992 174.797 176.870 -0.133 0.000 1.169 143 L CA -1.531 53.226 54.840 -0.138 0.000 0.836 143 L CB -0.602 41.374 42.059 -0.139 0.000 1.112 143 L HN 0.329 nan 8.230 nan 0.000 0.465 144 P HA 0.296 nan 4.420 nan 0.000 0.274 144 P C -1.355 175.887 177.300 -0.096 0.000 1.237 144 P CA -0.391 62.656 63.100 -0.088 0.000 0.793 144 P CB 0.638 32.302 31.700 -0.061 0.000 0.977 145 N N -1.656 116.979 118.700 -0.109 0.000 2.825 145 N HA 0.313 5.245 4.740 0.319 0.000 0.253 145 N C -1.349 174.111 175.510 -0.083 0.000 1.426 145 N CA -0.864 52.133 53.050 -0.088 0.000 0.851 145 N CB 1.186 39.614 38.487 -0.098 0.000 1.470 145 N HN 0.029 nan 8.380 nan 0.000 0.517 146 E N 1.013 121.207 120.200 -0.010 0.000 2.167 146 E HA 0.160 4.702 4.350 0.319 0.000 0.247 146 E C -0.370 176.318 176.600 0.147 0.000 0.961 146 E CA -0.363 56.051 56.400 0.024 0.000 0.797 146 E CB 0.682 30.394 29.700 0.020 0.000 1.182 146 E HN 0.705 nan 8.360 nan 0.000 0.437 147 T N 0.308 114.868 114.554 0.010 0.000 2.898 147 T HA 0.184 4.726 4.350 0.319 0.000 0.301 147 T C 0.031 174.801 174.700 0.117 0.000 1.049 147 T CA -0.296 61.815 62.100 0.018 0.000 1.095 147 T CB 0.632 69.388 68.868 -0.187 0.000 0.976 147 T HN 0.235 nan 8.240 nan 0.000 0.539 148 H N 2.423 121.352 119.070 -0.235 0.000 2.551 148 H HA 0.429 5.176 4.556 0.318 0.000 0.321 148 H C -0.070 174.732 175.328 -0.877 0.000 1.028 148 H CA -1.023 54.704 56.048 -0.535 0.000 1.215 148 H CB 0.843 30.426 29.762 -0.299 0.000 1.414 148 H HN 0.452 nan 8.280 nan 0.000 0.480 149 M N 4.013 122.973 119.600 -1.067 0.000 2.113 149 M HA 0.287 4.959 4.480 0.319 0.000 0.352 149 M C -1.071 174.613 176.300 -1.027 0.000 1.170 149 M CA -0.326 54.409 55.300 -0.942 0.000 1.053 149 M CB -0.163 31.681 32.600 -1.260 0.000 1.601 149 M HN 0.416 nan 8.290 nan 0.000 0.459 150 F N 4.772 124.578 119.950 -0.240 0.000 2.518 150 F HA 0.501 5.220 4.527 0.319 0.000 0.323 150 F C -1.871 173.867 175.800 -0.103 0.000 1.129 150 F CA -2.273 55.639 58.000 -0.147 0.000 0.920 150 F CB 1.287 40.239 39.000 -0.081 0.000 1.160 150 F HN 0.379 nan 8.300 nan 0.000 0.440 151 P HA -0.030 nan 4.420 nan 0.000 0.266 151 P C -0.947 176.417 177.300 0.108 0.000 1.193 151 P CA 0.430 63.554 63.100 0.040 0.000 0.770 151 P CB 0.695 32.421 31.700 0.042 0.000 0.836 152 H N 0.938 119.975 119.070 -0.055 0.000 3.162 152 H HA 0.445 5.194 4.556 0.321 0.000 0.309 152 H C 0.565 175.884 175.328 -0.015 0.000 1.156 152 H CA 0.752 56.779 56.048 -0.034 0.000 1.586 152 H CB 0.123 29.858 29.762 -0.046 0.000 1.740 152 H HN 0.833 nan 8.280 nan 0.000 0.525 153 G N 4.380 113.079 108.800 -0.168 0.000 2.682 153 G HA2 -0.285 3.867 3.960 0.319 0.000 0.256 153 G HA3 -0.285 3.867 3.960 0.319 0.000 0.256 153 G C -1.476 173.435 174.900 0.017 0.000 1.333 153 G CA -0.165 44.885 45.100 -0.084 0.000 0.904 153 G HN 0.560 nan 8.290 nan 0.000 0.569 154 P HA 0.037 nan 4.420 nan 0.000 0.227 154 P C 0.989 178.384 177.300 0.158 0.000 1.161 154 P CA 1.658 64.809 63.100 0.086 0.000 0.788 154 P CB -0.011 31.733 31.700 0.073 0.000 0.822 155 N N -0.609 118.207 118.700 0.193 0.000 2.171 155 N HA 0.270 5.201 4.740 0.319 0.000 0.212 155 N C 0.092 175.838 175.510 0.393 0.000 1.184 155 N CA -0.407 52.833 53.050 0.316 0.000 0.888 155 N CB 0.311 38.971 38.487 0.288 0.000 1.038 155 N HN -0.018 nan 8.380 nan 0.000 0.517 156 A N -0.188 122.770 122.820 0.230 0.000 2.423 156 A HA 0.766 5.277 4.320 0.319 0.000 0.304 156 A C -1.175 176.271 177.584 -0.231 0.000 1.104 156 A CA -0.763 51.340 52.037 0.109 0.000 0.757 156 A CB 2.070 21.182 19.000 0.187 0.000 1.313 156 A HN 0.020 nan 8.150 nan 0.000 0.423 157 V N 1.104 120.711 119.914 -0.513 0.000 2.864 157 V HA 0.726 5.037 4.120 0.319 0.000 0.314 157 V C -0.325 175.623 176.094 -0.244 0.000 1.073 157 V CA -0.868 61.160 62.300 -0.453 0.000 0.956 157 V CB 1.817 33.179 31.823 -0.768 0.000 1.023 157 V HN 0.960 nan 8.190 nan 0.000 0.435 158 R N 3.976 124.387 120.500 -0.148 0.000 2.437 158 R HA 0.484 5.016 4.340 0.319 0.000 0.310 158 R C -0.859 175.418 176.300 -0.038 0.000 0.955 158 R CA -0.509 55.517 56.100 -0.123 0.000 0.851 158 R CB 1.465 31.707 30.300 -0.097 0.000 1.161 158 R HN 0.828 nan 8.270 nan 0.000 0.446 159 Q N 5.354 125.141 119.800 -0.022 0.000 2.347 159 Q HA 0.337 4.869 4.340 0.319 0.000 0.262 159 Q C -1.311 174.778 176.000 0.148 0.000 0.980 159 Q CA -0.553 55.278 55.803 0.046 0.000 0.867 159 Q CB 1.203 30.029 28.738 0.148 0.000 1.242 159 Q HN 0.567 nan 8.270 nan 0.000 0.453 160 L N 2.637 123.921 121.223 0.101 0.000 2.317 160 L HA 0.889 5.421 4.340 0.319 0.000 0.281 160 L C -0.564 176.229 176.870 -0.129 0.000 1.024 160 L CA -0.599 54.262 54.840 0.034 0.000 0.810 160 L CB 1.847 43.919 42.059 0.022 0.000 1.240 160 L HN 0.704 nan 8.230 nan 0.000 0.427 161 A N 2.470 125.144 122.820 -0.243 0.000 2.587 161 A HA 0.804 5.316 4.320 0.319 0.000 0.293 161 A C -1.582 175.582 177.584 -0.700 0.000 1.087 161 A CA -0.466 51.291 52.037 -0.468 0.000 0.692 161 A CB 1.165 19.841 19.000 -0.540 0.000 1.291 161 A HN 0.471 nan 8.150 nan 0.000 0.407 162 F N 1.221 121.052 119.950 -0.198 0.000 2.361 162 F HA 0.527 5.247 4.527 0.322 0.000 0.364 162 F C 0.008 175.671 175.800 -0.227 0.000 1.117 162 F CA -0.247 57.610 58.000 -0.239 0.000 1.071 162 F CB 1.297 40.154 39.000 -0.238 0.000 1.188 162 F HN 0.274 nan 8.300 nan 0.000 0.464 163 I N 3.263 123.785 120.570 -0.081 0.000 2.312 163 I HA 0.489 4.850 4.170 0.319 0.000 0.290 163 I C 0.523 176.535 176.117 -0.176 0.000 1.008 163 I CA -0.449 60.745 61.300 -0.177 0.000 1.226 163 I CB 1.196 39.107 38.000 -0.148 0.000 1.371 163 I HN 0.690 nan 8.210 nan 0.000 0.468 164 G N 5.725 114.336 108.800 -0.316 0.000 2.420 164 G HA2 0.762 4.914 3.960 0.319 0.000 0.331 164 G HA3 0.762 4.914 3.960 0.319 0.000 0.331 164 G C -1.268 173.347 174.900 -0.476 0.000 1.168 164 G CA -0.317 44.666 45.100 -0.195 0.000 0.936 164 G HN 0.366 nan 8.290 nan 0.000 0.479 165 F N -0.180 119.850 119.950 0.133 0.000 2.547 165 F HA 0.384 5.101 4.527 0.317 0.000 0.316 165 F C 0.550 176.393 175.800 0.071 0.000 1.121 165 F CA -0.744 57.318 58.000 0.104 0.000 0.911 165 F CB 2.615 41.686 39.000 0.119 0.000 1.179 165 F HN 0.270 nan 8.300 nan 0.000 0.443 166 T N 1.740 116.422 114.554 0.214 0.000 2.814 166 T HA 0.353 4.895 4.350 0.319 0.000 0.297 166 T C 0.421 175.197 174.700 0.128 0.000 0.956 166 T CA -0.435 61.745 62.100 0.132 0.000 1.123 166 T CB 0.563 69.483 68.868 0.086 0.000 0.902 166 T HN 0.715 nan 8.240 nan 0.000 0.528 167 T N 0.439 115.050 114.554 0.094 0.000 2.824 167 T HA 0.592 5.134 4.350 0.319 0.000 0.277 167 T C 1.754 176.480 174.700 0.044 0.000 0.975 167 T CA -0.469 61.669 62.100 0.063 0.000 0.966 167 T CB 0.864 69.763 68.868 0.052 0.000 1.054 167 T HN 0.463 nan 8.240 nan 0.000 0.533 168 A N 1.104 123.941 122.820 0.029 0.000 1.877 168 A HA -0.051 4.461 4.320 0.319 0.000 0.216 168 A C 1.845 179.440 177.584 0.020 0.000 1.186 168 A CA 1.538 53.587 52.037 0.021 0.000 0.620 168 A CB -1.080 17.927 19.000 0.012 0.000 0.822 168 A HN 0.981 nan 8.150 nan 0.000 0.443 169 D N -0.679 119.733 120.400 0.020 0.000 2.396 169 D HA 0.174 5.005 4.640 0.319 0.000 0.255 169 D C 1.103 177.416 176.300 0.022 0.000 1.224 169 D CA 0.856 54.867 54.000 0.019 0.000 0.894 169 D CB -1.083 39.728 40.800 0.017 0.000 0.939 169 D HN 0.752 nan 8.370 nan 0.000 0.506 170 G N -0.400 108.415 108.800 0.026 0.000 2.186 170 G HA2 -0.268 3.884 3.960 0.319 0.000 0.266 170 G HA3 -0.268 3.884 3.960 0.319 0.000 0.266 170 G C 0.687 175.607 174.900 0.032 0.000 0.982 170 G CA 0.433 45.550 45.100 0.027 0.000 0.670 170 G HN 0.792 nan 8.290 nan 0.000 0.533 171 G N -1.206 107.617 108.800 0.038 0.000 2.494 171 G HA2 0.627 4.779 3.960 0.319 0.000 0.270 171 G HA3 0.627 4.779 3.960 0.319 0.000 0.270 171 G C -0.491 174.446 174.900 0.063 0.000 1.423 171 G CA -0.418 44.709 45.100 0.044 0.000 1.055 171 G HN 0.891 nan 8.290 nan 0.000 0.536 172 L N -0.577 120.690 121.223 0.074 0.000 2.438 172 L HA 0.543 5.075 4.340 0.319 0.000 0.270 172 L C -0.553 176.404 176.870 0.144 0.000 0.972 172 L CA -0.594 54.307 54.840 0.102 0.000 0.831 172 L CB 2.228 44.330 42.059 0.072 0.000 1.273 172 L HN 0.538 nan 8.230 nan 0.000 0.405 173 M N 5.643 125.373 119.600 0.217 0.000 2.129 173 M HA 0.598 5.270 4.480 0.319 0.000 0.348 173 M C -1.045 175.508 176.300 0.422 0.000 1.116 173 M CA -0.155 55.327 55.300 0.303 0.000 1.022 173 M CB 1.210 33.986 32.600 0.293 0.000 1.599 173 M HN 0.557 nan 8.290 nan 0.000 0.449 174 M N 5.089 124.930 119.600 0.402 0.000 2.181 174 M HA 0.728 5.400 4.480 0.319 0.000 0.323 174 M C -0.718 175.816 176.300 0.389 0.000 1.004 174 M CA -0.274 55.221 55.300 0.326 0.000 0.941 174 M CB 1.421 34.135 32.600 0.191 0.000 1.579 174 M HN 0.741 nan 8.290 nan 0.000 0.427 175 G N 2.833 111.774 108.800 0.235 0.000 2.379 175 G HA2 0.509 4.661 3.960 0.319 0.000 0.327 175 G HA3 0.509 4.661 3.960 0.319 0.000 0.327 175 G C -1.434 173.402 174.900 -0.106 0.000 1.145 175 G CA -0.452 44.557 45.100 -0.151 0.000 0.905 175 G HN 0.787 nan 8.290 nan 0.000 0.466 176 H N 1.280 120.285 119.070 -0.109 0.000 2.741 176 H HA 0.263 5.010 4.556 0.319 0.000 0.282 176 H C -0.889 174.378 175.328 -0.102 0.000 1.122 176 H CA -0.455 55.562 56.048 -0.052 0.000 1.293 176 H CB 0.755 30.510 29.762 -0.011 0.000 1.415 176 H HN 0.380 nan 8.280 nan 0.000 0.472 177 F N 3.113 122.923 119.950 -0.234 0.000 2.411 177 F HA 0.303 5.018 4.527 0.314 0.000 0.355 177 F C -0.493 175.185 175.800 -0.203 0.000 1.117 177 F CA -0.592 57.263 58.000 -0.241 0.000 1.139 177 F CB 0.708 39.541 39.000 -0.279 0.000 1.120 177 F HN 0.407 nan 8.300 nan 0.000 0.493 178 D N 4.226 124.395 120.400 -0.385 0.000 2.686 178 D HA 0.256 5.087 4.640 0.319 0.000 0.249 178 D C -1.631 174.398 176.300 -0.452 0.000 1.260 178 D CA -0.141 53.689 54.000 -0.282 0.000 0.910 178 D CB 1.860 42.562 40.800 -0.163 0.000 1.323 178 D HN 0.400 nan 8.370 nan 0.000 0.561 179 S N 3.350 118.827 115.700 -0.372 0.000 2.779 179 S HA 0.372 5.033 4.470 0.319 0.000 0.293 179 S C -0.828 173.651 174.600 -0.201 0.000 1.150 179 S CA -0.807 57.175 58.200 -0.363 0.000 1.057 179 S CB 0.612 63.550 63.200 -0.436 0.000 1.021 179 S HN 0.396 nan 8.310 nan 0.000 0.485 180 K N 4.679 124.961 120.400 -0.197 0.000 2.227 180 K HA 0.509 5.021 4.320 0.319 0.000 0.280 180 K C -0.730 175.816 176.600 -0.089 0.000 1.041 180 K CA -0.268 55.913 56.287 -0.177 0.000 0.905 180 K CB 0.628 33.011 32.500 -0.194 0.000 1.068 180 K HN 0.600 nan 8.250 nan 0.000 0.470 181 M N 3.488 123.067 119.600 -0.036 0.000 2.072 181 M HA 0.210 4.882 4.480 0.319 0.000 0.331 181 M C -0.981 175.456 176.300 0.227 0.000 1.004 181 M CA -0.429 54.934 55.300 0.105 0.000 0.952 181 M CB 2.085 34.791 32.600 0.177 0.000 1.511 181 M HN 0.545 nan 8.290 nan 0.000 0.422 182 T N 3.253 117.939 114.554 0.220 0.000 2.779 182 T HA 0.406 4.948 4.350 0.319 0.000 0.280 182 T C -0.792 174.070 174.700 0.270 0.000 0.987 182 T CA -0.429 61.824 62.100 0.255 0.000 0.966 182 T CB 0.789 69.747 68.868 0.150 0.000 0.933 182 T HN 0.365 nan 8.240 nan 0.000 0.442 183 F N 3.830 123.875 119.950 0.158 0.000 2.495 183 F HA 0.252 4.966 4.527 0.311 0.000 0.365 183 F C 1.180 176.969 175.800 -0.018 0.000 1.090 183 F CA -0.908 57.080 58.000 -0.020 0.000 1.235 183 F CB 0.503 39.472 39.000 -0.050 0.000 1.119 183 F HN 0.455 nan 8.300 nan 0.000 0.562 184 N N 3.681 122.018 118.700 -0.606 0.000 2.270 184 N HA -0.003 4.929 4.740 0.319 0.000 0.181 184 N C 1.016 176.055 175.510 -0.784 0.000 1.016 184 N CA 0.849 53.571 53.050 -0.546 0.000 0.870 184 N CB -0.398 37.889 38.487 -0.333 0.000 0.979 184 N HN 0.720 nan 8.380 nan 0.000 0.431 185 G N -0.140 107.669 108.800 -1.651 0.000 2.684 185 G HA2 0.223 4.375 3.960 0.319 0.000 0.255 185 G HA3 0.223 4.375 3.960 0.319 0.000 0.255 185 G C 0.750 175.366 174.900 -0.475 0.000 1.219 185 G CA 0.159 44.636 45.100 -1.037 0.000 0.901 185 G HN 0.287 nan 8.290 nan 0.000 0.548 186 S N -1.613 114.022 115.700 -0.108 0.000 2.526 186 S HA 0.100 4.762 4.470 0.319 0.000 0.220 186 S C 0.978 175.651 174.600 0.121 0.000 1.017 186 S CA -0.374 57.836 58.200 0.017 0.000 0.930 186 S CB 0.031 63.226 63.200 -0.008 0.000 0.856 186 S HN 0.851 nan 8.310 nan 0.000 0.497 187 R N 1.793 122.409 120.500 0.193 0.000 2.643 187 R HA 0.651 5.183 4.340 0.319 0.000 0.270 187 R C 0.266 176.699 176.300 0.222 0.000 1.061 187 R CA -0.040 56.173 56.100 0.189 0.000 1.107 187 R CB 0.095 30.501 30.300 0.177 0.000 0.999 187 R HN 0.129 nan 8.270 nan 0.000 0.460 188 A N 3.547 126.435 122.820 0.113 0.000 2.466 188 A HA 0.315 4.826 4.320 0.319 0.000 0.238 188 A C -0.026 177.553 177.584 -0.009 0.000 1.074 188 A CA -0.302 51.778 52.037 0.071 0.000 0.774 188 A CB 0.133 19.160 19.000 0.045 0.000 1.015 188 A HN 0.806 nan 8.150 nan 0.000 0.498 189 I N -0.236 120.301 120.570 -0.054 0.000 2.894 189 I HA 0.342 4.704 4.170 0.319 0.000 0.302 189 I C -0.178 175.904 176.117 -0.057 0.000 1.188 189 I CA -0.589 60.597 61.300 -0.189 0.000 1.014 189 I CB 1.937 39.626 38.000 -0.518 0.000 1.242 189 I HN 0.843 nan 8.210 nan 0.000 0.430 190 E N 5.998 126.164 120.200 -0.057 0.000 2.299 190 E HA 0.273 4.815 4.350 0.319 0.000 0.272 190 E C -1.147 175.519 176.600 0.111 0.000 1.043 190 E CA -0.113 56.297 56.400 0.018 0.000 0.895 190 E CB 0.606 30.308 29.700 0.003 0.000 1.011 190 E HN 0.379 nan 8.360 nan 0.000 0.432 191 I N 8.323 128.958 120.570 0.108 0.000 2.328 191 I HA 0.246 4.608 4.170 0.319 0.000 0.287 191 I C -1.888 174.277 176.117 0.080 0.000 1.012 191 I CA -2.257 59.118 61.300 0.124 0.000 1.195 191 I CB 1.102 39.149 38.000 0.078 0.000 1.350 191 I HN 0.429 nan 8.210 nan 0.000 0.464 192 P HA 0.064 nan 4.420 nan 0.000 0.268 192 P C 0.261 177.608 177.300 0.078 0.000 1.208 192 P CA -0.043 63.101 63.100 0.074 0.000 0.777 192 P CB 0.664 32.426 31.700 0.104 0.000 0.875 193 G N 2.046 110.881 108.800 0.057 0.000 2.616 193 G HA2 0.325 4.477 3.960 0.319 0.000 0.268 193 G HA3 0.325 4.477 3.960 0.319 0.000 0.268 193 G C -2.497 172.454 174.900 0.085 0.000 1.213 193 G CA -1.385 43.749 45.100 0.057 0.000 0.926 193 G HN 0.347 nan 8.290 nan 0.000 0.523 194 P HA 0.049 nan 4.420 nan 0.000 0.260 194 P C -0.251 176.868 177.300 -0.302 0.000 1.172 194 P CA 0.893 63.886 63.100 -0.178 0.000 0.760 194 P CB 0.218 31.878 31.700 -0.066 0.000 0.773 195 H N 1.484 120.112 119.070 -0.738 0.000 3.161 195 H HA 0.534 5.280 4.556 0.317 0.000 0.285 195 H C -1.318 173.190 175.328 -1.367 0.000 1.588 195 H CA -0.799 54.718 56.048 -0.885 0.000 1.218 195 H CB 0.494 29.985 29.762 -0.452 0.000 1.841 195 H HN 0.155 nan 8.280 nan 0.000 0.623 196 F N -0.045 119.575 119.950 -0.549 0.000 2.576 196 F HA 0.505 5.223 4.527 0.319 0.000 0.313 196 F C -0.296 175.153 175.800 -0.585 0.000 1.078 196 F CA -1.137 56.433 58.000 -0.716 0.000 0.921 196 F CB 2.720 41.156 39.000 -0.941 0.000 1.232 196 F HN 0.416 nan 8.300 nan 0.000 0.459 197 V N 1.731 121.479 119.914 -0.277 0.000 2.525 197 V HA 0.574 4.886 4.120 0.319 0.000 0.299 197 V C -0.695 175.258 176.094 -0.236 0.000 1.034 197 V CA -0.133 62.017 62.300 -0.251 0.000 0.863 197 V CB 1.673 33.384 31.823 -0.186 0.000 0.999 197 V HN 0.803 nan 8.190 nan 0.000 0.423 198 T N 8.537 122.876 114.554 -0.359 0.000 2.869 198 T HA 0.619 5.161 4.350 0.319 0.000 0.295 198 T C -0.204 174.254 174.700 -0.404 0.000 0.987 198 T CA 0.204 62.045 62.100 -0.431 0.000 1.109 198 T CB 0.497 68.869 68.868 -0.828 0.000 0.932 198 T HN 0.604 nan 8.240 nan 0.000 0.518 199 I N 4.062 124.482 120.570 -0.250 0.000 2.468 199 I HA 0.422 4.784 4.170 0.319 0.000 0.285 199 I C -1.063 174.976 176.117 -0.129 0.000 1.039 199 I CA -0.851 60.346 61.300 -0.171 0.000 1.074 199 I CB 1.580 39.492 38.000 -0.148 0.000 1.228 199 I HN 0.432 nan 8.210 nan 0.000 0.436 200 I N 5.148 125.664 120.570 -0.090 0.000 2.433 200 I HA 0.561 4.923 4.170 0.319 0.000 0.292 200 I C -0.222 175.860 176.117 -0.059 0.000 1.001 200 I CA -0.139 61.125 61.300 -0.060 0.000 1.119 200 I CB 2.153 40.138 38.000 -0.025 0.000 1.289 200 I HN 0.416 nan 8.210 nan 0.000 0.438 201 T N 4.340 118.865 114.554 -0.048 0.000 2.928 201 T HA 0.539 5.080 4.350 0.319 0.000 0.296 201 T C -0.772 173.917 174.700 -0.017 0.000 1.000 201 T CA -0.860 61.215 62.100 -0.041 0.000 0.989 201 T CB 1.599 70.461 68.868 -0.010 0.000 1.005 201 T HN 0.386 nan 8.240 nan 0.000 0.442 202 K N 2.409 122.794 120.400 -0.025 0.000 2.397 202 K HA 0.469 4.981 4.320 0.319 0.000 0.253 202 K C -0.933 175.657 176.600 -0.017 0.000 0.932 202 K CA -0.496 55.784 56.287 -0.011 0.000 0.795 202 K CB 1.503 33.993 32.500 -0.016 0.000 1.159 202 K HN 0.510 nan 8.250 nan 0.000 0.424 203 Q N 3.755 123.551 119.800 -0.007 0.000 2.271 203 Q HA 0.530 5.062 4.340 0.319 0.000 0.258 203 Q C -0.788 175.173 176.000 -0.065 0.000 0.936 203 Q CA -0.560 55.218 55.803 -0.042 0.000 0.909 203 Q CB 1.693 30.415 28.738 -0.026 0.000 1.253 203 Q HN 0.574 nan 8.270 nan 0.000 0.440 204 M N 1.391 120.933 119.600 -0.097 0.000 2.619 204 M HA 0.529 5.201 4.480 0.319 0.000 0.297 204 M C -1.097 175.118 176.300 -0.141 0.000 1.229 204 M CA -0.866 54.384 55.300 -0.083 0.000 0.860 204 M CB 2.211 34.790 32.600 -0.036 0.000 1.741 204 M HN 0.280 nan 8.290 nan 0.000 0.462 205 R N 0.594 121.029 120.500 -0.107 0.000 2.368 205 R HA 0.490 5.022 4.340 0.319 0.000 0.302 205 R C -1.150 175.205 176.300 0.092 0.000 1.002 205 R CA -0.583 55.453 56.100 -0.107 0.000 0.929 205 R CB 0.512 30.757 30.300 -0.092 0.000 1.073 205 R HN 0.408 nan 8.270 nan 0.000 0.464 206 D N 0.793 121.423 120.400 0.383 0.000 2.329 206 D HA 0.145 4.976 4.640 0.319 0.000 0.232 206 D C 0.215 176.618 176.300 0.170 0.000 1.088 206 D CA -0.322 53.822 54.000 0.240 0.000 0.835 206 D CB 1.347 42.252 40.800 0.175 0.000 1.078 206 D HN 0.534 nan 8.370 nan 0.000 0.495 207 T N 1.106 115.705 114.554 0.074 0.000 2.881 207 T HA -0.176 4.366 4.350 0.319 0.000 0.270 207 T C 1.879 176.576 174.700 -0.004 0.000 1.068 207 T CA 1.291 63.416 62.100 0.042 0.000 1.131 207 T CB -0.058 68.823 68.868 0.022 0.000 0.871 207 T HN 0.402 nan 8.240 nan 0.000 0.479 208 S N 1.207 116.884 115.700 -0.039 0.000 2.359 208 S HA -0.155 4.507 4.470 0.319 0.000 0.223 208 S C 0.811 175.340 174.600 -0.118 0.000 1.039 208 S CA 1.114 59.267 58.200 -0.079 0.000 1.042 208 S CB -0.535 62.602 63.200 -0.104 0.000 0.915 208 S HN 0.472 nan 8.310 nan 0.000 0.439 209 D N 0.284 120.551 120.400 -0.222 0.000 2.295 209 D HA 0.306 5.138 4.640 0.319 0.000 0.248 209 D C 0.418 176.600 176.300 -0.198 0.000 1.154 209 D CA -0.172 53.647 54.000 -0.302 0.000 0.857 209 D CB 1.370 41.803 40.800 -0.612 0.000 1.117 209 D HN 0.017 nan 8.370 nan 0.000 0.468 210 K N 2.034 122.390 120.400 -0.073 0.000 2.418 210 K HA 0.118 4.630 4.320 0.319 0.000 0.195 210 K C 0.675 177.310 176.600 0.059 0.000 1.035 210 K CA 0.239 56.531 56.287 0.008 0.000 1.003 210 K CB 0.127 32.634 32.500 0.011 0.000 0.793 210 K HN 0.317 nan 8.250 nan 0.000 0.494 211 R N 0.904 121.434 120.500 0.050 0.000 2.707 211 R HA 0.047 4.579 4.340 0.319 0.000 0.270 211 R C -0.219 176.228 176.300 0.245 0.000 1.083 211 R CA -0.392 55.781 56.100 0.121 0.000 1.182 211 R CB 0.215 30.576 30.300 0.102 0.000 1.084 211 R HN -0.045 nan 8.270 nan 0.000 0.528 212 D N 2.101 122.636 120.400 0.226 0.000 2.367 212 D HA -0.008 4.823 4.640 0.319 0.000 0.255 212 D C -0.663 175.819 176.300 0.304 0.000 1.300 212 D CA 0.319 54.485 54.000 0.278 0.000 0.959 212 D CB -0.049 40.915 40.800 0.274 0.000 1.064 212 D HN 0.453 nan 8.370 nan 0.000 0.509 213 H N 0.982 119.998 119.070 -0.090 0.000 2.894 213 H HA 0.679 5.425 4.556 0.317 0.000 0.368 213 H C -1.074 173.744 175.328 -0.850 0.000 1.181 213 H CA -1.048 54.735 56.048 -0.443 0.000 1.146 213 H CB 0.863 30.424 29.762 -0.335 0.000 1.839 213 H HN 0.029 nan 8.280 nan 0.000 0.557 214 V N -1.472 117.695 119.914 -1.243 0.000 2.962 214 V HA 0.569 4.880 4.120 0.319 0.000 0.313 214 V C -0.107 175.732 176.094 -0.424 0.000 1.099 214 V CA -0.933 60.797 62.300 -0.950 0.000 0.971 214 V CB 1.138 32.368 31.823 -0.989 0.000 1.028 214 V HN 0.928 nan 8.190 nan 0.000 0.430 215 C N 2.830 122.031 119.300 -0.165 0.000 2.350 215 C HA 0.790 5.442 4.460 0.319 0.000 0.348 215 C C -0.063 174.893 174.990 -0.057 0.000 1.260 215 C CA -0.128 58.894 59.018 0.007 0.000 1.966 215 C CB 0.437 28.235 27.740 0.097 0.000 2.380 215 C HN 1.034 nan 8.230 nan 0.000 0.535 216 Q N 2.149 121.938 119.800 -0.019 0.000 2.263 216 Q HA 0.417 4.948 4.340 0.319 0.000 0.266 216 Q C -0.919 175.044 176.000 -0.062 0.000 1.002 216 Q CA -0.403 55.377 55.803 -0.038 0.000 0.790 216 Q CB 1.341 30.064 28.738 -0.024 0.000 1.272 216 Q HN 0.845 nan 8.270 nan 0.000 0.435 217 R N 2.721 123.168 120.500 -0.089 0.000 2.346 217 R HA 0.349 4.881 4.340 0.319 0.000 0.311 217 R C -1.152 175.014 176.300 -0.223 0.000 0.983 217 R CA -0.203 55.808 56.100 -0.149 0.000 0.880 217 R CB 1.395 31.647 30.300 -0.079 0.000 1.100 217 R HN 0.673 nan 8.270 nan 0.000 0.453 218 E N 3.700 123.639 120.200 -0.436 0.000 2.210 218 E HA 0.284 4.826 4.350 0.319 0.000 0.266 218 E C -1.532 174.917 176.600 -0.251 0.000 0.883 218 E CA -0.859 55.308 56.400 -0.389 0.000 0.761 218 E CB 1.970 31.346 29.700 -0.541 0.000 1.156 218 E HN 0.339 nan 8.360 nan 0.000 0.412 219 V N 3.116 122.985 119.914 -0.076 0.000 2.370 219 V HA 0.715 5.027 4.120 0.319 0.000 0.283 219 V C -0.355 175.781 176.094 0.069 0.000 1.023 219 V CA -0.358 61.974 62.300 0.054 0.000 0.857 219 V CB 0.942 32.818 31.823 0.088 0.000 0.985 219 V HN 0.744 nan 8.190 nan 0.000 0.443 220 A N 5.803 128.717 122.820 0.158 0.000 2.427 220 A HA 0.935 5.446 4.320 0.319 0.000 0.298 220 A C -1.328 176.355 177.584 0.165 0.000 1.036 220 A CA -0.555 51.525 52.037 0.072 0.000 0.701 220 A CB 1.463 20.542 19.000 0.131 0.000 1.250 220 A HN 1.100 nan 8.150 nan 0.000 0.412 221 Y N -0.532 119.783 120.300 0.026 0.000 2.513 221 Y HA 0.813 5.554 4.550 0.319 0.000 0.340 221 Y C -0.053 175.791 175.900 -0.094 0.000 1.055 221 Y CA -0.943 57.143 58.100 -0.023 0.000 1.020 221 Y CB 0.972 39.427 38.460 -0.009 0.000 1.301 221 Y HN 0.959 nan 8.280 nan 0.000 0.453 222 A N 2.441 125.162 122.820 -0.165 0.000 2.286 222 A HA 0.836 5.348 4.320 0.319 0.000 0.286 222 A C -0.859 176.711 177.584 -0.022 0.000 1.097 222 A CA 0.077 51.876 52.037 -0.396 0.000 0.821 222 A CB 0.027 18.220 19.000 -1.346 0.000 1.076 222 A HN 1.224 nan 8.150 nan 0.000 0.490 223 H N -1.914 117.117 119.070 -0.066 0.000 3.003 223 H HA 0.743 5.490 4.556 0.319 0.000 0.327 223 H C -0.704 174.689 175.328 0.108 0.000 1.353 223 H CA -0.042 56.022 56.048 0.025 0.000 1.142 223 H CB 0.705 30.526 29.762 0.098 0.000 1.864 223 H HN 0.692 nan 8.280 nan 0.000 0.529 224 S N 0.004 115.817 115.700 0.188 0.000 2.751 224 S HA 0.707 5.368 4.470 0.319 0.000 0.310 224 S C -1.064 173.724 174.600 0.314 0.000 1.128 224 S CA -0.200 58.134 58.200 0.223 0.000 0.931 224 S CB 1.522 64.773 63.200 0.086 0.000 1.177 224 S HN 1.215 nan 8.310 nan 0.000 0.530 225 V N 1.622 121.707 119.914 0.285 0.000 2.448 225 V HA 0.734 5.045 4.120 0.319 0.000 0.295 225 V C -2.699 173.468 176.094 0.121 0.000 1.025 225 V CA -2.317 60.092 62.300 0.182 0.000 0.859 225 V CB 1.150 33.050 31.823 0.130 0.000 0.988 225 V HN 0.774 nan 8.190 nan 0.000 0.431 226 P HA 0.098 nan 4.420 nan 0.000 0.255 226 P C -0.382 176.950 177.300 0.055 0.000 1.173 226 P CA 0.317 63.450 63.100 0.055 0.000 0.780 226 P CB 0.114 31.836 31.700 0.037 0.000 0.758 227 R N 3.228 123.760 120.500 0.053 0.000 2.590 227 R HA 0.248 4.779 4.340 0.319 0.000 0.274 227 R C 0.773 177.095 176.300 0.037 0.000 1.061 227 R CA -0.180 55.950 56.100 0.050 0.000 1.081 227 R CB 0.048 30.376 30.300 0.047 0.000 0.984 227 R HN 0.536 nan 8.270 nan 0.000 0.448 228 I N -0.457 120.134 120.570 0.035 0.000 2.385 228 I HA 0.407 4.768 4.170 0.319 0.000 0.294 228 I C -0.380 175.751 176.117 0.024 0.000 0.988 228 I CA -0.382 60.934 61.300 0.027 0.000 1.265 228 I CB 1.999 40.013 38.000 0.024 0.000 1.388 228 I HN 0.666 nan 8.210 nan 0.000 0.480 229 T N 1.760 116.326 114.554 0.020 0.000 3.390 229 T HA 0.530 5.072 4.350 0.319 0.000 0.351 229 T C 0.918 175.627 174.700 0.014 0.000 1.759 229 T CA 0.040 62.150 62.100 0.017 0.000 1.561 229 T CB 0.451 69.329 68.868 0.016 0.000 1.011 229 T HN 1.359 nan 8.240 nan 0.000 0.689 230 S N 0.862 116.570 115.700 0.014 0.000 2.218 230 S HA -0.078 4.583 4.470 0.319 0.000 0.215 230 S C 1.020 175.626 174.600 0.010 0.000 1.225 230 S CA 1.384 59.591 58.200 0.012 0.000 1.780 230 S CB -1.686 61.520 63.200 0.011 0.000 2.434 230 S HN 2.555 nan 8.310 nan 0.000 0.619 231 A N -1.114 121.713 122.820 0.010 0.000 1.712 231 A HA 0.775 5.287 4.320 0.319 0.000 0.257 231 A C 0.677 178.266 177.584 0.009 0.000 1.384 231 A CA 1.150 53.193 52.037 0.009 0.000 1.166 231 A CB -1.022 17.982 19.000 0.007 0.000 1.052 231 A HN 2.550 nan 8.150 nan 0.000 0.575 232 I N -0.425 120.151 120.570 0.010 0.000 6.084 232 I HA 0.418 4.779 4.170 0.319 0.000 0.126 232 I C 1.594 177.717 176.117 0.011 0.000 1.821 232 I CA 0.831 62.139 61.300 0.012 0.000 2.037 232 I CB -2.383 35.626 38.000 0.014 0.000 3.435 232 I HN 3.068 nan 8.210 nan 0.000 0.169 233 G N 0.000 108.806 108.800 0.010 0.000 5.446 233 G HA2 0.000 4.152 3.960 0.319 0.000 0.244 233 G HA3 0.000 4.152 3.960 0.319 0.000 0.244 233 G CA 0.000 45.107 45.100 0.011 0.000 0.502 233 G HN 0.000 nan 8.290 nan 0.000 0.925