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 3di2_1_B DATA FIRST_RESID 17 DATA SEQUENCE DYSFScYSQL EVNGSQHSLT cAFEDPDVNT TNLEFEIcGA LVEVKcLNFR DATA SEQUENCE KLQEIYFIET KKFLLIGKSN IcVKVGEKSL TcKKIDLTTI VKPEAPFDLS DATA SEQUENCE VVYREGANDF VVTFNTSHLQ KKYVKVLMHD VAYRQEKDEN KWTHVNLSST DATA SEQUENCE KLTLLQRKLQ PAAMYEIKVR SIPDHYFKGF WSEWSPSYYF RTPEI 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 17 D HA 0.000 nan 4.640 nan 0.000 0.175 17 D C 0.000 176.172 176.300 -0.213 0.000 2.045 17 D CA 0.000 53.966 54.000 -0.057 0.000 0.868 17 D CB 0.000 40.846 40.800 0.076 0.000 0.688 18 Y N 1.608 121.944 120.300 0.060 0.000 2.641 18 Y HA 0.383 4.933 4.550 -0.000 0.000 0.248 18 Y C 0.814 176.973 175.900 0.431 0.000 1.170 18 Y CA -0.335 57.846 58.100 0.135 0.000 1.201 18 Y CB 1.312 39.829 38.460 0.095 0.000 1.232 18 Y HN 0.054 nan 8.280 nan 0.000 0.537 19 S N 1.494 117.405 115.700 0.350 0.000 2.554 19 S HA 0.203 4.672 4.470 -0.001 0.000 0.290 19 S C -0.409 174.435 174.600 0.407 0.000 1.309 19 S CA 0.132 58.477 58.200 0.242 0.000 1.047 19 S CB -0.053 63.198 63.200 0.085 0.000 0.828 19 S HN 0.321 nan 8.310 nan 0.000 0.509 20 F N 0.603 120.666 119.950 0.188 0.000 2.789 20 F HA 0.834 5.360 4.527 -0.001 0.000 0.319 20 F C -0.746 175.079 175.800 0.041 0.000 1.168 20 F CA -0.756 57.311 58.000 0.112 0.000 0.934 20 F CB 1.115 40.161 39.000 0.077 0.000 1.375 20 F HN 0.562 nan 8.300 nan 0.000 0.480 21 S N -0.404 115.406 115.700 0.184 0.000 2.537 21 S HA 0.846 5.316 4.470 -0.001 0.000 0.270 21 S C -1.508 173.169 174.600 0.128 0.000 1.142 21 S CA -0.745 57.494 58.200 0.065 0.000 0.870 21 S CB 1.060 64.241 63.200 -0.031 0.000 1.112 21 S HN 1.083 nan 8.310 nan 0.000 0.466 22 c N 1.296 119.977 118.600 0.135 0.000 2.971 22 c HA 0.958 5.528 4.570 -0.001 0.000 0.310 22 c C -1.387 172.841 174.090 0.230 0.000 1.285 22 c CA -1.031 55.353 56.329 0.092 0.000 1.593 22 c CB 0.774 43.337 42.510 0.087 0.000 2.076 22 c HN 1.076 nan 8.230 nan 0.000 0.472 23 Y N -0.382 120.016 120.300 0.163 0.000 2.470 23 Y HA 0.718 5.267 4.550 -0.001 0.000 0.341 23 Y C -0.284 175.727 175.900 0.185 0.000 1.021 23 Y CA -0.629 57.631 58.100 0.266 0.000 1.025 23 Y CB 0.805 39.437 38.460 0.286 0.000 1.266 23 Y HN 0.726 nan 8.280 nan 0.000 0.448 24 S N 2.971 118.839 115.700 0.280 0.000 2.651 24 S HA 0.649 5.119 4.470 -0.001 0.000 0.291 24 S C -0.905 173.860 174.600 0.276 0.000 1.141 24 S CA -0.923 57.373 58.200 0.161 0.000 1.027 24 S CB 1.865 65.081 63.200 0.027 0.000 1.043 24 S HN 0.784 nan 8.310 nan 0.000 0.530 25 Q N 1.162 121.106 119.800 0.239 0.000 2.294 25 Q HA 0.401 4.741 4.340 -0.001 0.000 0.264 25 Q C -1.427 174.708 176.000 0.224 0.000 0.992 25 Q CA -0.283 55.671 55.803 0.251 0.000 0.747 25 Q CB 1.840 30.760 28.738 0.302 0.000 1.262 25 Q HN 0.657 nan 8.270 nan 0.000 0.452 26 L N 2.272 123.601 121.223 0.177 0.000 2.292 26 L HA 0.331 4.670 4.340 -0.001 0.000 0.284 26 L C 0.232 177.291 176.870 0.316 0.000 1.065 26 L CA -0.337 54.680 54.840 0.295 0.000 0.806 26 L CB 0.549 42.570 42.059 -0.063 0.000 1.175 26 L HN 0.707 nan 8.230 nan 0.000 0.431 27 E N 0.559 120.992 120.200 0.388 0.000 2.246 27 E HA -0.195 4.155 4.350 -0.001 0.000 0.211 27 E C 0.475 177.101 176.600 0.043 0.000 1.278 27 E CA 0.234 56.696 56.400 0.104 0.000 0.694 27 E CB -0.988 28.794 29.700 0.136 0.000 1.166 27 E HN 0.562 nan 8.360 nan 0.000 0.370 28 V N 0.074 120.022 119.914 0.056 0.000 3.174 28 V HA -0.014 4.105 4.120 -0.001 0.000 0.254 28 V C 0.420 176.528 176.094 0.023 0.000 1.120 28 V CA 1.666 63.999 62.300 0.055 0.000 1.114 28 V CB 0.649 32.542 31.823 0.116 0.000 0.756 28 V HN 0.375 nan 8.190 nan 0.000 0.467 29 N N -0.527 118.169 118.700 -0.008 0.000 2.690 29 N HA 0.509 5.248 4.740 -0.001 0.000 0.255 29 N C 0.291 175.771 175.510 -0.050 0.000 1.195 29 N CA 0.712 53.750 53.050 -0.021 0.000 0.790 29 N CB 0.579 39.057 38.487 -0.015 0.000 1.216 29 N HN 1.044 nan 8.380 nan 0.000 0.528 30 G N 1.624 110.399 108.800 -0.042 0.000 2.536 30 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.280 30 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.280 30 G C 0.933 175.794 174.900 -0.066 0.000 1.152 30 G CA 0.793 45.864 45.100 -0.049 0.000 0.970 30 G HN 1.767 nan 8.290 nan 0.000 0.549 31 S N 0.263 115.906 115.700 -0.095 0.000 2.577 31 S HA 0.383 4.853 4.470 -0.001 0.000 0.219 31 S C 0.771 175.170 174.600 -0.336 0.000 0.962 31 S CA 1.153 59.274 58.200 -0.131 0.000 0.921 31 S CB 0.437 63.591 63.200 -0.078 0.000 0.789 31 S HN 0.863 nan 8.310 nan 0.000 0.497 32 Q N 1.323 120.951 119.800 -0.286 0.000 2.293 32 Q HA 0.218 4.558 4.340 -0.001 0.000 0.251 32 Q C -0.576 175.201 176.000 -0.373 0.000 0.930 32 Q CA -0.451 55.129 55.803 -0.371 0.000 0.893 32 Q CB 0.491 29.100 28.738 -0.216 0.000 1.215 32 Q HN 0.538 nan 8.270 nan 0.000 0.425 33 H N 0.472 119.474 119.070 -0.114 0.000 2.630 33 H HA 0.529 5.084 4.556 -0.001 0.000 0.343 33 H C -0.624 174.661 175.328 -0.072 0.000 1.232 33 H CA -0.695 55.333 56.048 -0.033 0.000 1.294 33 H CB 1.864 31.672 29.762 0.078 0.000 1.746 33 H HN 0.686 nan 8.280 nan 0.000 0.593 34 S N 0.959 116.777 115.700 0.197 0.000 2.546 34 S HA 0.456 4.926 4.470 -0.001 0.000 0.272 34 S C -1.459 173.218 174.600 0.128 0.000 1.140 34 S CA -0.852 57.370 58.200 0.037 0.000 0.920 34 S CB 1.810 65.014 63.200 0.006 0.000 1.083 34 S HN 0.367 nan 8.310 nan 0.000 0.476 35 L N 2.290 123.538 121.223 0.042 0.000 2.346 35 L HA 0.862 5.201 4.340 -0.001 0.000 0.276 35 L C -0.824 176.049 176.870 0.006 0.000 1.006 35 L CA 0.257 55.110 54.840 0.022 0.000 0.817 35 L CB 1.994 44.072 42.059 0.032 0.000 1.272 35 L HN 0.936 nan 8.230 nan 0.000 0.421 36 T N 4.051 118.525 114.554 -0.134 0.000 2.879 36 T HA 0.592 4.942 4.350 -0.001 0.000 0.290 36 T C -1.107 173.455 174.700 -0.231 0.000 0.993 36 T CA -0.290 61.721 62.100 -0.148 0.000 0.975 36 T CB 0.800 69.394 68.868 -0.457 0.000 0.981 36 T HN 0.695 nan 8.240 nan 0.000 0.439 37 c N 2.424 120.874 118.600 -0.250 0.000 2.707 37 c HA 1.042 5.612 4.570 -0.001 0.000 0.313 37 c C 0.013 173.829 174.090 -0.457 0.000 1.209 37 c CA -0.654 55.374 56.329 -0.501 0.000 1.635 37 c CB 1.044 42.815 42.510 -1.232 0.000 2.206 37 c HN 1.096 nan 8.230 nan 0.000 0.485 38 A N 0.926 123.563 122.820 -0.304 0.000 2.589 38 A HA 0.813 5.133 4.320 -0.001 0.000 0.296 38 A C -1.263 176.316 177.584 -0.008 0.000 1.062 38 A CA -0.411 51.556 52.037 -0.115 0.000 0.686 38 A CB 0.475 19.496 19.000 0.035 0.000 1.282 38 A HN 0.588 nan 8.150 nan 0.000 0.404 39 F N 0.960 121.060 119.950 0.249 0.000 2.459 39 F HA 0.264 4.791 4.527 -0.001 0.000 0.346 39 F C 1.684 177.571 175.800 0.145 0.000 1.128 39 F CA 0.318 58.466 58.000 0.247 0.000 1.268 39 F CB 0.865 39.984 39.000 0.199 0.000 1.161 39 F HN 0.825 nan 8.300 nan 0.000 0.583 40 E N -0.042 120.347 120.200 0.314 0.000 2.216 40 E HA -0.139 4.211 4.350 -0.001 0.000 0.192 40 E C -0.048 176.628 176.600 0.127 0.000 0.988 40 E CA 0.687 57.185 56.400 0.163 0.000 0.834 40 E CB 0.018 29.780 29.700 0.102 0.000 0.772 40 E HN 0.469 nan 8.360 nan 0.000 0.479 41 D N 1.277 121.753 120.400 0.126 0.000 2.393 41 D HA 0.018 4.657 4.640 -0.001 0.000 0.232 41 D C -1.517 174.826 176.300 0.072 0.000 1.192 41 D CA -2.270 51.760 54.000 0.049 0.000 0.882 41 D CB 1.081 41.864 40.800 -0.030 0.000 1.038 41 D HN -0.139 nan 8.370 nan 0.000 0.499 42 P HA -0.103 nan 4.420 nan 0.000 0.223 42 P C -0.056 177.274 177.300 0.050 0.000 1.144 42 P CA 0.794 63.943 63.100 0.081 0.000 0.783 42 P CB 0.434 32.172 31.700 0.063 0.000 0.771 43 D N -0.526 119.881 120.400 0.010 0.000 2.340 43 D HA 0.067 4.707 4.640 -0.001 0.000 0.217 43 D C 0.562 176.829 176.300 -0.054 0.000 1.081 43 D CA -0.156 53.836 54.000 -0.013 0.000 0.842 43 D CB 0.505 41.294 40.800 -0.018 0.000 0.934 43 D HN 0.039 nan 8.370 nan 0.000 0.511 44 V N 1.742 121.598 119.914 -0.097 0.000 2.763 44 V HA -0.095 4.025 4.120 -0.001 0.000 0.306 44 V C 0.894 176.898 176.094 -0.150 0.000 1.059 44 V CA -0.042 62.120 62.300 -0.230 0.000 1.138 44 V CB 0.637 32.175 31.823 -0.475 0.000 0.940 44 V HN 0.137 nan 8.190 nan 0.000 0.489 45 N N 2.884 121.494 118.700 -0.150 0.000 2.399 45 N HA 0.070 4.809 4.740 -0.001 0.000 0.259 45 N C 0.245 175.754 175.510 -0.001 0.000 1.160 45 N CA -0.058 52.962 53.050 -0.050 0.000 0.946 45 N CB 0.430 38.898 38.487 -0.031 0.000 1.156 45 N HN 0.844 nan 8.380 nan 0.000 0.489 46 T N 0.144 114.746 114.554 0.080 0.000 3.278 46 T HA 0.140 4.489 4.350 -0.001 0.000 0.246 46 T C 0.584 175.384 174.700 0.166 0.000 1.281 46 T CA -0.662 61.561 62.100 0.205 0.000 1.281 46 T CB 0.042 69.135 68.868 0.376 0.000 1.064 46 T HN 0.405 nan 8.240 nan 0.000 0.628 47 T N -3.201 111.422 114.554 0.115 0.000 3.145 47 T HA 0.409 4.759 4.350 -0.001 0.000 0.281 47 T C 1.238 175.990 174.700 0.087 0.000 1.003 47 T CA 0.103 62.256 62.100 0.088 0.000 0.901 47 T CB -0.264 68.638 68.868 0.055 0.000 1.112 47 T HN 0.570 nan 8.240 nan 0.000 0.535 48 N N 0.575 119.340 118.700 0.107 0.000 1.941 48 N HA 0.403 5.143 4.740 -0.001 0.000 0.229 48 N C 0.222 175.790 175.510 0.096 0.000 1.397 48 N CA -0.392 52.707 53.050 0.082 0.000 0.824 48 N CB 0.165 38.684 38.487 0.054 0.000 1.083 48 N HN 0.312 nan 8.380 nan 0.000 0.488 49 L N 1.677 122.996 121.223 0.160 0.000 2.371 49 L HA 0.498 4.838 4.340 -0.001 0.000 0.272 49 L C -0.545 176.454 176.870 0.215 0.000 1.124 49 L CA -0.397 54.545 54.840 0.170 0.000 0.816 49 L CB 1.259 43.496 42.059 0.295 0.000 1.129 49 L HN 0.336 nan 8.230 nan 0.000 0.448 50 E N 2.211 122.423 120.200 0.020 0.000 2.293 50 E HA 0.461 4.811 4.350 -0.001 0.000 0.270 50 E C -1.469 174.951 176.600 -0.299 0.000 0.879 50 E CA -0.545 55.869 56.400 0.024 0.000 0.756 50 E CB 2.778 32.508 29.700 0.051 0.000 1.208 50 E HN 0.188 nan 8.360 nan 0.000 0.428 51 F N 1.077 120.857 119.950 -0.284 0.000 2.469 51 F HA 0.354 4.880 4.527 -0.001 0.000 0.332 51 F C 0.469 176.236 175.800 -0.056 0.000 1.103 51 F CA -0.375 57.297 58.000 -0.547 0.000 0.979 51 F CB 1.670 39.893 39.000 -1.294 0.000 1.137 51 F HN 0.285 nan 8.300 nan 0.000 0.463 52 E N 4.241 124.547 120.200 0.177 0.000 2.331 52 E HA 0.483 4.832 4.350 -0.001 0.000 0.275 52 E C -1.798 175.008 176.600 0.343 0.000 0.895 52 E CA -0.737 55.864 56.400 0.336 0.000 0.753 52 E CB 2.744 32.529 29.700 0.143 0.000 1.216 52 E HN 0.677 nan 8.360 nan 0.000 0.434 53 I N 3.415 124.191 120.570 0.343 0.000 2.465 53 I HA 0.503 4.673 4.170 -0.001 0.000 0.291 53 I C -1.439 174.757 176.117 0.131 0.000 1.014 53 I CA -0.474 60.969 61.300 0.240 0.000 1.093 53 I CB 1.006 39.149 38.000 0.238 0.000 1.267 53 I HN 0.599 nan 8.210 nan 0.000 0.431 54 c N 5.327 123.985 118.600 0.098 0.000 2.626 54 c HA 0.962 5.531 4.570 -0.001 0.000 0.310 54 c C 0.171 174.293 174.090 0.054 0.000 1.191 54 c CA -0.231 56.139 56.329 0.068 0.000 1.517 54 c CB 0.538 43.081 42.510 0.054 0.000 2.102 54 c HN 1.143 nan 8.230 nan 0.000 0.479 55 G N 1.502 110.331 108.800 0.048 0.000 2.675 55 G HA2 0.439 4.399 3.960 -0.001 0.000 0.686 55 G HA3 0.439 4.399 3.960 -0.001 0.000 0.686 55 G C 0.296 175.218 174.900 0.037 0.000 1.215 55 G CA -0.046 45.076 45.100 0.037 0.000 0.777 55 G HN 2.602 nan 8.290 nan 0.000 0.638 56 A N -0.705 122.135 122.820 0.033 0.000 2.826 56 A HA -0.085 4.235 4.320 -0.001 0.000 0.274 56 A C 0.803 178.435 177.584 0.081 0.000 1.443 56 A CA 2.280 54.339 52.037 0.036 0.000 0.833 56 A CB -1.978 17.022 19.000 0.000 0.000 1.023 56 A HN 1.830 nan 8.150 nan 0.000 0.600 57 L N -2.191 119.087 121.223 0.090 0.000 2.299 57 L HA 0.733 5.073 4.340 -0.001 0.000 0.268 57 L C 1.613 178.526 176.870 0.072 0.000 1.012 57 L CA -0.495 54.416 54.840 0.120 0.000 0.816 57 L CB 1.442 43.570 42.059 0.114 0.000 1.355 57 L HN 0.376 nan 8.230 nan 0.000 0.457 58 V N -3.172 116.774 119.914 0.054 0.000 3.669 58 V HA 0.182 4.301 4.120 -0.001 0.000 0.203 58 V C 1.616 177.721 176.094 0.019 0.000 1.149 58 V CA 0.030 62.351 62.300 0.034 0.000 1.346 58 V CB -0.426 31.417 31.823 0.033 0.000 1.510 58 V HN 0.826 nan 8.190 nan 0.000 0.506 59 E N 1.362 121.565 120.200 0.006 0.000 2.118 59 E HA -0.141 4.208 4.350 -0.001 0.000 0.195 59 E C 1.033 177.634 176.600 0.001 0.000 0.992 59 E CA 1.952 58.352 56.400 -0.001 0.000 0.804 59 E CB 0.106 29.797 29.700 -0.014 0.000 0.741 59 E HN 0.670 nan 8.360 nan 0.000 0.458 60 V N -2.832 117.084 119.914 0.002 0.000 3.267 60 V HA 0.344 4.464 4.120 -0.001 0.000 0.317 60 V C 0.902 177.007 176.094 0.019 0.000 1.131 60 V CA -0.347 61.957 62.300 0.006 0.000 1.031 60 V CB 1.604 33.426 31.823 -0.002 0.000 1.159 60 V HN -0.181 nan 8.190 nan 0.000 0.454 61 K N -1.060 119.352 120.400 0.021 0.000 2.262 61 K HA 0.415 4.735 4.320 -0.001 0.000 0.200 61 K C 0.227 176.850 176.600 0.038 0.000 1.058 61 K CA 0.966 57.270 56.287 0.028 0.000 0.974 61 K CB 0.035 32.548 32.500 0.022 0.000 0.910 61 K HN 0.988 nan 8.250 nan 0.000 0.484 62 c N -0.384 118.238 118.600 0.037 0.000 3.171 62 c HA 0.712 5.282 4.570 -0.001 0.000 0.308 62 c C -0.958 173.156 174.090 0.040 0.000 1.334 62 c CA -1.301 55.058 56.329 0.050 0.000 1.473 62 c CB 1.294 43.835 42.510 0.052 0.000 1.866 62 c HN 0.472 nan 8.230 nan 0.000 0.465 63 L N 2.117 123.370 121.223 0.049 0.000 2.401 63 L HA 0.497 4.837 4.340 -0.001 0.000 0.266 63 L C -0.989 175.912 176.870 0.051 0.000 0.991 63 L CA -0.439 54.405 54.840 0.008 0.000 0.818 63 L CB 1.807 43.831 42.059 -0.058 0.000 1.321 63 L HN 0.662 nan 8.230 nan 0.000 0.413 64 N N 1.806 120.537 118.700 0.051 0.000 2.419 64 N HA 0.414 5.154 4.740 -0.001 0.000 0.277 64 N C -0.506 175.101 175.510 0.162 0.000 1.006 64 N CA -0.333 52.809 53.050 0.155 0.000 0.923 64 N CB 1.511 40.073 38.487 0.125 0.000 1.140 64 N HN 0.231 nan 8.380 nan 0.000 0.488 65 F N 1.107 121.137 119.950 0.134 0.000 2.426 65 F HA 0.247 4.774 4.527 -0.001 0.000 0.309 65 F C 1.442 177.358 175.800 0.194 0.000 1.246 65 F CA 0.065 58.165 58.000 0.167 0.000 1.229 65 F CB 0.633 39.779 39.000 0.243 0.000 1.255 65 F HN 0.088 nan 8.300 nan 0.000 0.558 66 R N 1.094 121.856 120.500 0.437 0.000 2.451 66 R HA 0.208 4.547 4.340 -0.001 0.000 0.307 66 R C -0.740 175.690 176.300 0.215 0.000 0.965 66 R CA -0.970 55.305 56.100 0.291 0.000 0.865 66 R CB 1.826 32.279 30.300 0.255 0.000 1.174 66 R HN 0.482 nan 8.270 nan 0.000 0.455 67 K N 4.221 124.654 120.400 0.054 0.000 2.412 67 K HA 0.127 4.446 4.320 -0.001 0.000 0.281 67 K C -0.575 175.939 176.600 -0.144 0.000 1.027 67 K CA 0.189 56.331 56.287 -0.241 0.000 0.989 67 K CB 0.518 32.845 32.500 -0.288 0.000 0.935 67 K HN 0.529 nan 8.250 nan 0.000 0.475 68 L N 6.173 127.278 121.223 -0.196 0.000 2.551 68 L HA 0.153 4.493 4.340 -0.001 0.000 0.248 68 L C 0.005 176.789 176.870 -0.143 0.000 1.509 68 L CA -0.316 54.433 54.840 -0.152 0.000 0.842 68 L CB 0.500 42.434 42.059 -0.209 0.000 1.087 68 L HN 1.011 nan 8.230 nan 0.000 0.512 69 Q N 0.157 119.884 119.800 -0.122 0.000 1.489 69 Q HA -0.293 4.046 4.340 -0.001 0.000 0.261 69 Q C 1.326 177.272 176.000 -0.090 0.000 1.426 69 Q CA 1.560 57.315 55.803 -0.082 0.000 0.946 69 Q CB -0.751 27.952 28.738 -0.058 0.000 2.410 69 Q HN 0.569 nan 8.270 nan 0.000 0.434 70 E N 0.707 120.876 120.200 -0.052 0.000 2.415 70 E HA 0.354 4.704 4.350 -0.001 0.000 0.197 70 E C 0.692 177.295 176.600 0.004 0.000 1.007 70 E CA 0.961 57.369 56.400 0.013 0.000 0.890 70 E CB -0.017 29.723 29.700 0.065 0.000 0.891 70 E HN 0.379 nan 8.360 nan 0.000 0.496 71 I N -3.237 117.282 120.570 -0.085 0.000 2.525 71 I HA 0.701 4.871 4.170 -0.001 0.000 0.301 71 I C -0.760 175.256 176.117 -0.168 0.000 0.992 71 I CA -1.524 59.744 61.300 -0.054 0.000 1.162 71 I CB 1.557 39.542 38.000 -0.024 0.000 1.332 71 I HN -0.041 nan 8.210 nan 0.000 0.458 72 Y N 5.669 125.898 120.300 -0.117 0.000 2.387 72 Y HA 0.726 5.276 4.550 -0.001 0.000 0.336 72 Y C -0.386 175.674 175.900 0.267 0.000 1.067 72 Y CA -0.788 57.311 58.100 -0.003 0.000 1.114 72 Y CB 1.616 39.880 38.460 -0.327 0.000 1.208 72 Y HN 0.696 nan 8.280 nan 0.000 0.458 73 F N 2.386 122.566 119.950 0.382 0.000 2.678 73 F HA 0.804 5.331 4.527 -0.000 0.000 0.308 73 F C -2.278 173.553 175.800 0.052 0.000 1.118 73 F CA -1.137 57.022 58.000 0.265 0.000 0.959 73 F CB 1.237 40.278 39.000 0.069 0.000 1.305 73 F HN 0.326 nan 8.300 nan 0.000 0.443 74 I N 2.674 122.863 120.570 -0.635 0.000 2.569 74 I HA 0.389 4.559 4.170 -0.001 0.000 0.296 74 I C -1.121 174.479 176.117 -0.862 0.000 1.028 74 I CA -0.694 60.156 61.300 -0.751 0.000 1.082 74 I CB 2.277 39.872 38.000 -0.676 0.000 1.264 74 I HN 0.658 nan 8.210 nan 0.000 0.429 75 E N 3.507 123.293 120.200 -0.690 0.000 2.279 75 E HA 0.450 4.800 4.350 -0.001 0.000 0.252 75 E C -1.098 175.254 176.600 -0.413 0.000 0.894 75 E CA -0.232 55.857 56.400 -0.518 0.000 0.785 75 E CB 2.360 31.809 29.700 -0.417 0.000 1.237 75 E HN 0.576 nan 8.360 nan 0.000 0.418 76 T N 1.268 115.525 114.554 -0.495 0.000 2.754 76 T HA 0.373 4.723 4.350 -0.001 0.000 0.296 76 T C -0.441 173.956 174.700 -0.504 0.000 1.205 76 T CA -0.460 61.339 62.100 -0.500 0.000 1.009 76 T CB 1.324 69.829 68.868 -0.605 0.000 1.368 76 T HN 0.341 nan 8.240 nan 0.000 0.509 77 K N 0.051 120.224 120.400 -0.379 0.000 2.438 77 K HA 0.307 4.626 4.320 -0.001 0.000 0.206 77 K C 0.994 177.501 176.600 -0.154 0.000 1.081 77 K CA -0.135 55.996 56.287 -0.260 0.000 1.053 77 K CB 0.571 32.956 32.500 -0.192 0.000 0.908 77 K HN 0.294 nan 8.250 nan 0.000 0.556 78 K N 0.779 121.017 120.400 -0.269 0.000 2.546 78 K HA 0.116 4.436 4.320 -0.001 0.000 0.198 78 K C -0.560 176.042 176.600 0.004 0.000 1.028 78 K CA 0.137 56.344 56.287 -0.133 0.000 1.150 78 K CB 0.108 32.528 32.500 -0.132 0.000 0.876 78 K HN -0.080 nan 8.250 nan 0.000 0.508 79 F N 0.641 120.615 119.950 0.040 0.000 2.410 79 F HA 0.075 4.602 4.527 -0.001 0.000 0.348 79 F C 1.175 176.963 175.800 -0.019 0.000 1.106 79 F CA -1.336 56.656 58.000 -0.014 0.000 1.163 79 F CB 0.816 39.772 39.000 -0.073 0.000 1.129 79 F HN -0.132 nan 8.300 nan 0.000 0.516 80 L N 3.944 125.272 121.223 0.176 0.000 2.131 80 L HA 0.116 4.455 4.340 -0.001 0.000 0.206 80 L C 1.221 178.119 176.870 0.047 0.000 1.087 80 L CA 1.338 56.233 54.840 0.093 0.000 0.767 80 L CB -0.387 41.712 42.059 0.067 0.000 0.917 80 L HN 0.656 nan 8.230 nan 0.000 0.441 81 L N -0.795 120.436 121.223 0.013 0.000 4.351 81 L HA -0.221 4.119 4.340 -0.001 0.000 0.410 81 L C -0.716 176.167 176.870 0.020 0.000 1.150 81 L CA 0.066 54.892 54.840 -0.023 0.000 0.961 81 L CB -2.120 39.882 42.059 -0.097 0.000 2.130 81 L HN 0.185 nan 8.230 nan 0.000 0.787 82 I N 0.142 120.723 120.570 0.019 0.000 2.497 82 I HA 0.668 4.838 4.170 -0.001 0.000 0.284 82 I C 0.738 176.862 176.117 0.012 0.000 1.060 82 I CA -0.054 61.262 61.300 0.026 0.000 1.071 82 I CB 1.818 39.834 38.000 0.026 0.000 1.216 82 I HN 0.155 nan 8.210 nan 0.000 0.442 83 G N 4.812 113.615 108.800 0.004 0.000 2.662 83 G HA2 -0.125 3.835 3.960 -0.001 0.000 0.686 83 G HA3 -0.125 3.835 3.960 -0.001 0.000 0.686 83 G C -0.911 173.978 174.900 -0.018 0.000 1.271 83 G CA -1.005 44.092 45.100 -0.006 0.000 0.816 83 G HN 0.569 nan 8.290 nan 0.000 0.608 84 K N 0.189 120.579 120.400 -0.018 0.000 2.168 84 K HA 0.609 4.928 4.320 -0.001 0.000 0.258 84 K C 0.359 176.951 176.600 -0.013 0.000 1.010 84 K CA -0.144 56.131 56.287 -0.020 0.000 0.929 84 K CB 1.064 33.556 32.500 -0.013 0.000 0.998 84 K HN 0.456 nan 8.250 nan 0.000 0.479 85 S N 0.657 116.348 115.700 -0.014 0.000 2.677 85 S HA 0.298 4.767 4.470 -0.001 0.000 0.304 85 S C -0.831 173.789 174.600 0.034 0.000 1.108 85 S CA -0.841 57.360 58.200 0.000 0.000 0.944 85 S CB 1.301 64.479 63.200 -0.036 0.000 1.127 85 S HN 0.539 nan 8.310 nan 0.000 0.511 86 N N 1.232 119.964 118.700 0.054 0.000 2.524 86 N HA 0.454 5.194 4.740 -0.001 0.000 0.261 86 N C -1.352 174.224 175.510 0.110 0.000 0.998 86 N CA -0.211 52.885 53.050 0.076 0.000 0.915 86 N CB 0.339 38.860 38.487 0.056 0.000 1.187 86 N HN 0.452 nan 8.380 nan 0.000 0.507 87 I N 2.256 122.920 120.570 0.156 0.000 2.353 87 I HA 0.390 4.560 4.170 -0.001 0.000 0.293 87 I C -0.283 175.895 176.117 0.101 0.000 0.992 87 I CA -0.671 60.734 61.300 0.175 0.000 1.268 87 I CB 0.997 39.140 38.000 0.238 0.000 1.387 87 I HN 0.327 nan 8.210 nan 0.000 0.478 88 c N 5.400 123.975 118.600 -0.042 0.000 2.563 88 c HA 0.479 5.049 4.570 -0.001 0.000 0.314 88 c C 0.141 173.902 174.090 -0.548 0.000 1.199 88 c CA -0.671 55.549 56.329 -0.181 0.000 1.564 88 c CB 1.900 44.351 42.510 -0.098 0.000 2.173 88 c HN 0.477 nan 8.230 nan 0.000 0.485 89 V N 4.105 123.635 119.914 -0.640 0.000 2.320 89 V HA 0.267 4.387 4.120 -0.001 0.000 0.265 89 V C 0.216 176.034 176.094 -0.460 0.000 1.048 89 V CA -0.119 61.639 62.300 -0.903 0.000 0.865 89 V CB 0.035 31.477 31.823 -0.635 0.000 1.043 89 V HN 0.753 nan 8.190 nan 0.000 0.474 90 K N 3.312 123.481 120.400 -0.385 0.000 2.098 90 K HA 0.803 5.123 4.320 -0.001 0.000 0.258 90 K C -0.375 176.118 176.600 -0.178 0.000 0.973 90 K CA -0.613 55.541 56.287 -0.222 0.000 0.898 90 K CB 2.117 34.535 32.500 -0.136 0.000 1.057 90 K HN 0.533 nan 8.250 nan 0.000 0.447 91 V N 1.367 121.193 119.914 -0.147 0.000 2.305 91 V HA 0.444 4.564 4.120 -0.001 0.000 0.275 91 V C 0.850 176.906 176.094 -0.063 0.000 1.020 91 V CA 0.414 62.651 62.300 -0.106 0.000 0.811 91 V CB 0.435 32.167 31.823 -0.152 0.000 1.031 91 V HN 0.928 nan 8.190 nan 0.000 0.439 92 G N 3.448 112.231 108.800 -0.030 0.000 4.825 92 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.224 92 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.224 92 G C 0.601 175.489 174.900 -0.019 0.000 1.356 92 G CA 1.414 46.505 45.100 -0.015 0.000 0.966 92 G HN 1.636 nan 8.290 nan 0.000 0.690 93 E N -0.719 119.460 120.200 -0.034 0.000 2.534 93 E HA 0.479 4.829 4.350 -0.001 0.000 0.179 93 E C 0.481 177.054 176.600 -0.046 0.000 0.916 93 E CA 1.299 57.680 56.400 -0.032 0.000 1.354 93 E CB 0.233 29.922 29.700 -0.018 0.000 1.321 93 E HN 1.488 nan 8.360 nan 0.000 0.663 94 K N 0.521 120.883 120.400 -0.064 0.000 2.201 94 K HA 0.796 5.116 4.320 -0.001 0.000 0.278 94 K C 0.275 176.813 176.600 -0.103 0.000 1.027 94 K CA 0.140 56.382 56.287 -0.075 0.000 0.909 94 K CB 0.607 33.057 32.500 -0.082 0.000 1.062 94 K HN 0.389 nan 8.250 nan 0.000 0.465 95 S N 2.686 118.332 115.700 -0.089 0.000 3.072 95 S HA 0.401 4.870 4.470 -0.001 0.000 0.306 95 S C 1.296 175.824 174.600 -0.121 0.000 1.207 95 S CA -0.615 57.524 58.200 -0.101 0.000 1.008 95 S CB -0.761 62.401 63.200 -0.062 0.000 1.390 95 S HN 0.593 nan 8.310 nan 0.000 0.523 96 L N 1.152 122.259 121.223 -0.192 0.000 2.079 96 L HA 0.001 4.341 4.340 -0.001 0.000 0.210 96 L C 1.387 178.178 176.870 -0.131 0.000 1.081 96 L CA 1.193 55.883 54.840 -0.249 0.000 0.752 96 L CB -0.298 41.452 42.059 -0.516 0.000 0.896 96 L HN 0.661 nan 8.230 nan 0.000 0.433 97 T N -2.191 112.317 114.554 -0.077 0.000 2.907 97 T HA 0.456 4.806 4.350 -0.001 0.000 0.344 97 T C -1.812 172.938 174.700 0.082 0.000 1.675 97 T CA -0.752 61.372 62.100 0.040 0.000 1.076 97 T CB 1.068 70.023 68.868 0.145 0.000 1.483 97 T HN 0.067 nan 8.240 nan 0.000 0.487 98 c N 2.433 121.111 118.600 0.130 0.000 3.086 98 c HA 0.816 5.386 4.570 -0.001 0.000 0.311 98 c C -1.027 173.170 174.090 0.180 0.000 1.260 98 c CA -1.040 55.390 56.329 0.170 0.000 1.426 98 c CB 2.024 44.580 42.510 0.077 0.000 1.826 98 c HN 1.008 nan 8.230 nan 0.000 0.474 99 K N 0.647 121.189 120.400 0.237 0.000 2.435 99 K HA 0.491 4.811 4.320 -0.001 0.000 0.251 99 K C -1.167 175.502 176.600 0.115 0.000 0.954 99 K CA -0.638 55.725 56.287 0.126 0.000 0.820 99 K CB 1.965 34.495 32.500 0.050 0.000 1.292 99 K HN 0.480 nan 8.250 nan 0.000 0.436 100 K N 3.019 123.453 120.400 0.057 0.000 2.300 100 K HA 0.389 4.708 4.320 -0.001 0.000 0.264 100 K C -0.620 175.996 176.600 0.027 0.000 1.083 100 K CA -0.204 56.108 56.287 0.042 0.000 0.958 100 K CB 0.350 32.863 32.500 0.021 0.000 1.318 100 K HN 0.419 nan 8.250 nan 0.000 0.448 101 I N 0.734 121.326 120.570 0.037 0.000 2.648 101 I HA 0.194 4.364 4.170 -0.001 0.000 0.304 101 I C -0.122 175.982 176.117 -0.021 0.000 1.009 101 I CA -0.942 60.367 61.300 0.015 0.000 1.114 101 I CB 1.634 39.661 38.000 0.045 0.000 1.293 101 I HN 0.365 nan 8.210 nan 0.000 0.449 102 D N 4.971 125.346 120.400 -0.041 0.000 2.467 102 D HA 0.284 4.924 4.640 -0.001 0.000 0.220 102 D C 0.975 177.229 176.300 -0.077 0.000 1.103 102 D CA -0.335 53.627 54.000 -0.063 0.000 0.886 102 D CB 0.869 41.627 40.800 -0.070 0.000 1.025 102 D HN 0.463 nan 8.370 nan 0.000 0.514 103 L N 2.347 123.498 121.223 -0.120 0.000 2.468 103 L HA -0.229 4.110 4.340 -0.001 0.000 0.225 103 L C 1.978 178.807 176.870 -0.070 0.000 1.139 103 L CA 1.636 56.382 54.840 -0.157 0.000 0.792 103 L CB -0.875 40.968 42.059 -0.361 0.000 0.916 103 L HN 0.488 nan 8.230 nan 0.000 0.446 104 T N -6.020 108.526 114.554 -0.013 0.000 3.129 104 T HA -0.002 4.348 4.350 -0.001 0.000 0.251 104 T C 1.441 176.165 174.700 0.040 0.000 1.117 104 T CA 0.702 62.883 62.100 0.135 0.000 1.034 104 T CB -0.183 68.791 68.868 0.176 0.000 0.968 104 T HN 0.435 nan 8.240 nan 0.000 0.526 105 T N 0.021 114.529 114.554 -0.077 0.000 3.044 105 T HA 0.339 4.688 4.350 -0.001 0.000 0.260 105 T C 0.965 175.520 174.700 -0.242 0.000 1.019 105 T CA -0.472 61.529 62.100 -0.166 0.000 0.921 105 T CB -0.653 68.107 68.868 -0.180 0.000 1.053 105 T HN 0.662 nan 8.240 nan 0.000 0.533 106 I N -0.741 119.736 120.570 -0.155 0.000 3.283 106 I HA 0.591 4.760 4.170 -0.001 0.000 0.342 106 I C -0.648 175.473 176.117 0.008 0.000 1.510 106 I CA -1.028 60.171 61.300 -0.169 0.000 1.006 106 I CB 0.565 38.667 38.000 0.170 0.000 1.596 106 I HN -0.200 nan 8.210 nan 0.000 0.509 107 V N 2.008 121.875 119.914 -0.078 0.000 2.649 107 V HA 0.233 4.353 4.120 -0.001 0.000 0.292 107 V C 0.276 176.398 176.094 0.047 0.000 1.055 107 V CA -0.166 62.153 62.300 0.033 0.000 1.023 107 V CB 1.476 33.291 31.823 -0.014 0.000 0.992 107 V HN 0.472 nan 8.190 nan 0.000 0.480 108 K N 6.075 126.577 120.400 0.170 0.000 2.559 108 K HA 0.454 4.773 4.320 -0.001 0.000 0.249 108 K C -2.791 173.875 176.600 0.110 0.000 0.958 108 K CA -1.873 54.477 56.287 0.105 0.000 0.901 108 K CB 1.941 34.435 32.500 -0.011 0.000 1.124 108 K HN 0.366 nan 8.250 nan 0.000 0.437 109 P HA -0.027 nan 4.420 nan 0.000 0.270 109 P C -0.893 176.557 177.300 0.251 0.000 1.223 109 P CA -0.055 63.100 63.100 0.093 0.000 0.785 109 P CB 0.569 32.129 31.700 -0.234 0.000 0.923 110 E N 0.354 120.858 120.200 0.506 0.000 2.383 110 E HA 0.354 4.703 4.350 -0.001 0.000 0.264 110 E C 0.056 176.827 176.600 0.285 0.000 1.050 110 E CA -0.619 55.971 56.400 0.316 0.000 0.896 110 E CB 0.436 30.296 29.700 0.267 0.000 0.982 110 E HN 0.422 nan 8.360 nan 0.000 0.424 111 A N 4.135 127.084 122.820 0.215 0.000 2.462 111 A HA 0.235 4.555 4.320 -0.001 0.000 0.243 111 A C -2.128 175.642 177.584 0.311 0.000 1.076 111 A CA -1.099 51.062 52.037 0.206 0.000 0.773 111 A CB -0.251 18.846 19.000 0.162 0.000 1.010 111 A HN 0.345 nan 8.150 nan 0.000 0.493 112 P HA 0.462 nan 4.420 nan 0.000 0.271 112 P C -0.586 176.934 177.300 0.367 0.000 1.244 112 P CA 0.156 63.419 63.100 0.271 0.000 0.793 112 P CB 0.243 31.984 31.700 0.068 0.000 0.984 113 F N -3.374 116.677 119.950 0.167 0.000 2.745 113 F HA 0.522 5.048 4.527 -0.001 0.000 0.316 113 F C -0.575 175.316 175.800 0.152 0.000 1.155 113 F CA -1.178 56.907 58.000 0.143 0.000 0.937 113 F CB 0.259 39.332 39.000 0.121 0.000 1.361 113 F HN 0.238 nan 8.300 nan 0.000 0.472 114 D N 1.515 122.093 120.400 0.296 0.000 2.746 114 D HA -0.176 4.463 4.640 -0.001 0.000 0.236 114 D C -0.228 176.126 176.300 0.091 0.000 1.129 114 D CA 0.691 54.795 54.000 0.173 0.000 0.691 114 D CB -0.418 40.430 40.800 0.081 0.000 1.077 114 D HN 0.679 nan 8.370 nan 0.000 0.432 115 L N 0.095 121.399 121.223 0.135 0.000 2.483 115 L HA 0.161 4.500 4.340 -0.001 0.000 0.275 115 L C 0.552 177.384 176.870 -0.064 0.000 1.220 115 L CA 0.796 55.675 54.840 0.063 0.000 0.833 115 L CB 0.788 42.897 42.059 0.084 0.000 1.102 115 L HN 0.199 nan 8.230 nan 0.000 0.490 116 S N 2.376 117.885 115.700 -0.319 0.000 2.561 116 S HA 0.322 4.792 4.470 -0.001 0.000 0.292 116 S C -1.109 173.128 174.600 -0.605 0.000 1.107 116 S CA -0.684 57.181 58.200 -0.559 0.000 0.969 116 S CB 0.957 64.066 63.200 -0.151 0.000 1.150 116 S HN 0.293 nan 8.310 nan 0.000 0.451 117 V N 4.674 124.017 119.914 -0.952 0.000 2.567 117 V HA 0.724 4.843 4.120 -0.001 0.000 0.289 117 V C -0.252 175.714 176.094 -0.214 0.000 1.049 117 V CA -0.396 61.570 62.300 -0.558 0.000 0.969 117 V CB 1.736 33.072 31.823 -0.812 0.000 0.995 117 V HN 0.723 nan 8.190 nan 0.000 0.471 118 V N 4.213 124.063 119.914 -0.107 0.000 2.612 118 V HA 0.291 4.411 4.120 -0.001 0.000 0.301 118 V C -1.227 174.894 176.094 0.045 0.000 1.059 118 V CA -0.803 61.502 62.300 0.008 0.000 0.886 118 V CB 1.760 33.564 31.823 -0.031 0.000 1.007 118 V HN 0.740 nan 8.190 nan 0.000 0.426 119 Y N 5.586 125.845 120.300 -0.067 0.000 2.404 119 Y HA 0.483 5.032 4.550 -0.000 0.000 0.344 119 Y C 0.689 176.459 175.900 -0.217 0.000 0.995 119 Y CA -0.583 57.358 58.100 -0.265 0.000 1.201 119 Y CB 0.676 39.003 38.460 -0.221 0.000 1.151 119 Y HN 0.534 nan 8.280 nan 0.000 0.517 120 R N 5.246 125.332 120.500 -0.691 0.000 2.204 120 R HA 0.064 4.404 4.340 -0.001 0.000 0.341 120 R C 0.900 176.716 176.300 -0.806 0.000 1.035 120 R CA -0.395 55.378 56.100 -0.544 0.000 0.887 120 R CB 1.154 31.240 30.300 -0.357 0.000 1.114 120 R HN 0.748 nan 8.270 nan 0.000 0.473 121 E N 3.125 122.980 120.200 -0.575 0.000 2.065 121 E HA -0.197 4.152 4.350 -0.001 0.000 0.201 121 E C 1.822 178.233 176.600 -0.314 0.000 1.016 121 E CA 2.342 58.485 56.400 -0.428 0.000 0.818 121 E CB -0.241 29.365 29.700 -0.156 0.000 0.749 121 E HN 0.790 nan 8.360 nan 0.000 0.453 122 G N 0.074 108.736 108.800 -0.230 0.000 2.511 122 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.216 122 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.216 122 G C 1.576 176.374 174.900 -0.169 0.000 1.218 122 G CA 1.323 46.327 45.100 -0.160 0.000 0.788 122 G HN 0.477 nan 8.290 nan 0.000 0.560 123 A N 0.363 123.062 122.820 -0.203 0.000 2.239 123 A HA 0.138 4.458 4.320 -0.001 0.000 0.209 123 A C 1.149 178.615 177.584 -0.196 0.000 1.171 123 A CA 0.713 52.647 52.037 -0.172 0.000 0.768 123 A CB -0.472 18.433 19.000 -0.157 0.000 0.790 123 A HN 0.434 nan 8.150 nan 0.000 0.478 124 N N 1.047 119.576 118.700 -0.286 0.000 2.699 124 N HA -0.174 4.566 4.740 -0.001 0.000 0.256 124 N C -0.867 174.524 175.510 -0.199 0.000 0.993 124 N CA 1.691 54.594 53.050 -0.244 0.000 0.759 124 N CB -1.018 37.431 38.487 -0.063 0.000 0.906 124 N HN 0.925 nan 8.380 nan 0.000 0.541 125 D N -1.565 118.607 120.400 -0.380 0.000 2.599 125 D HA 0.553 5.192 4.640 -0.001 0.000 0.252 125 D C -0.881 175.173 176.300 -0.409 0.000 1.232 125 D CA -0.572 53.289 54.000 -0.232 0.000 0.819 125 D CB 0.189 40.927 40.800 -0.102 0.000 1.401 125 D HN -0.043 nan 8.370 nan 0.000 0.429 126 F N 0.087 120.016 119.950 -0.035 0.000 2.436 126 F HA 0.481 5.007 4.527 -0.000 0.000 0.340 126 F C 0.289 175.981 175.800 -0.180 0.000 1.113 126 F CA -1.276 56.659 58.000 -0.109 0.000 1.022 126 F CB 2.193 41.042 39.000 -0.251 0.000 1.128 126 F HN 0.201 nan 8.300 nan 0.000 0.466 127 V N 5.859 125.753 119.914 -0.034 0.000 2.294 127 V HA 0.465 4.585 4.120 -0.001 0.000 0.272 127 V C -0.768 175.253 176.094 -0.121 0.000 1.027 127 V CA -0.522 61.732 62.300 -0.077 0.000 0.823 127 V CB 0.868 32.639 31.823 -0.086 0.000 1.030 127 V HN 0.552 nan 8.190 nan 0.000 0.457 128 V N 6.754 126.589 119.914 -0.130 0.000 2.530 128 V HA 0.614 4.733 4.120 -0.001 0.000 0.282 128 V C 0.584 176.648 176.094 -0.051 0.000 1.048 128 V CA 0.439 62.652 62.300 -0.145 0.000 0.997 128 V CB 1.350 33.092 31.823 -0.136 0.000 0.987 128 V HN 1.041 nan 8.190 nan 0.000 0.477 129 T N 2.434 116.958 114.554 -0.050 0.000 2.900 129 T HA 0.869 5.219 4.350 -0.001 0.000 0.303 129 T C -0.971 173.743 174.700 0.023 0.000 1.142 129 T CA -0.645 61.409 62.100 -0.076 0.000 1.007 129 T CB 2.178 70.952 68.868 -0.155 0.000 1.156 129 T HN 0.704 nan 8.240 nan 0.000 0.490 130 F N -0.794 119.037 119.950 -0.198 0.000 2.789 130 F HA 0.783 5.310 4.527 -0.000 0.000 0.319 130 F C -1.247 174.356 175.800 -0.328 0.000 1.168 130 F CA -1.259 56.593 58.000 -0.246 0.000 0.934 130 F CB 0.898 39.761 39.000 -0.228 0.000 1.375 130 F HN 0.689 nan 8.300 nan 0.000 0.480 131 N N -0.649 117.842 118.700 -0.348 0.000 2.312 131 N HA 0.586 5.326 4.740 -0.001 0.000 0.296 131 N C -1.881 173.315 175.510 -0.524 0.000 1.193 131 N CA -0.189 52.486 53.050 -0.624 0.000 0.773 131 N CB 2.483 40.337 38.487 -1.056 0.000 1.435 131 N HN 0.863 nan 8.380 nan 0.000 0.484 132 T N -0.306 114.128 114.554 -0.201 0.000 3.011 132 T HA 0.170 4.520 4.350 -0.001 0.000 0.303 132 T C 0.955 175.846 174.700 0.318 0.000 0.997 132 T CA -0.470 61.745 62.100 0.192 0.000 1.007 132 T CB 0.285 69.337 68.868 0.306 0.000 1.017 132 T HN 0.486 nan 8.240 nan 0.000 0.443 133 S N 3.408 119.406 115.700 0.498 0.000 2.537 133 S HA -0.117 4.352 4.470 -0.001 0.000 0.240 133 S C 1.426 176.102 174.600 0.127 0.000 0.981 133 S CA 0.725 59.100 58.200 0.292 0.000 0.948 133 S CB -0.556 62.756 63.200 0.186 0.000 0.759 133 S HN 0.849 nan 8.310 nan 0.000 0.531 134 H N 0.927 120.105 119.070 0.179 0.000 2.521 134 H HA 0.146 4.702 4.556 -0.001 0.000 0.286 134 H C 1.862 177.251 175.328 0.100 0.000 1.034 134 H CA 1.174 57.300 56.048 0.131 0.000 1.278 134 H CB -0.075 29.771 29.762 0.139 0.000 1.386 134 H HN 0.426 nan 8.280 nan 0.000 0.567 135 L N 0.986 122.324 121.223 0.192 0.000 2.042 135 L HA -0.217 4.123 4.340 -0.001 0.000 0.210 135 L C 2.247 179.162 176.870 0.073 0.000 1.076 135 L CA 1.236 56.146 54.840 0.117 0.000 0.749 135 L CB -0.179 41.929 42.059 0.080 0.000 0.893 135 L HN 0.323 nan 8.230 nan 0.000 0.432 136 Q N 0.116 119.953 119.800 0.061 0.000 2.365 136 Q HA 0.078 4.418 4.340 -0.001 0.000 0.203 136 Q C 0.139 176.147 176.000 0.012 0.000 0.929 136 Q CA 0.235 56.056 55.803 0.030 0.000 0.948 136 Q CB -0.158 28.596 28.738 0.027 0.000 1.043 136 Q HN 0.418 nan 8.270 nan 0.000 0.505 137 K N 1.166 121.578 120.400 0.020 0.000 2.138 137 K HA 0.166 4.486 4.320 -0.001 0.000 0.251 137 K C 1.030 177.623 176.600 -0.011 0.000 1.015 137 K CA -0.335 55.954 56.287 0.003 0.000 0.917 137 K CB 0.861 33.362 32.500 0.002 0.000 1.021 137 K HN -0.118 nan 8.250 nan 0.000 0.485 138 K N 0.819 121.175 120.400 -0.074 0.000 2.284 138 K HA 0.003 4.322 4.320 -0.001 0.000 0.198 138 K C 1.428 177.889 176.600 -0.232 0.000 1.048 138 K CA 1.187 57.352 56.287 -0.203 0.000 0.987 138 K CB 0.170 32.446 32.500 -0.374 0.000 0.800 138 K HN 0.494 nan 8.250 nan 0.000 0.486 139 Y N 1.231 121.558 120.300 0.045 0.000 2.296 139 Y HA 0.038 4.588 4.550 -0.001 0.000 0.271 139 Y C 1.338 177.180 175.900 -0.096 0.000 1.102 139 Y CA -0.033 58.078 58.100 0.018 0.000 1.147 139 Y CB -0.322 38.064 38.460 -0.123 0.000 1.070 139 Y HN -0.394 nan 8.280 nan 0.000 0.495 140 V N 4.087 123.921 119.914 -0.134 0.000 2.229 140 V HA 0.038 4.157 4.120 -0.001 0.000 0.245 140 V C 0.351 176.552 176.094 0.179 0.000 1.243 140 V CA 0.125 62.353 62.300 -0.120 0.000 1.176 140 V CB -1.098 30.629 31.823 -0.160 0.000 1.323 140 V HN 0.442 nan 8.190 nan 0.000 0.499 141 K N 1.512 122.019 120.400 0.179 0.000 2.373 141 K HA 0.338 4.658 4.320 -0.001 0.000 0.202 141 K C -0.201 176.472 176.600 0.121 0.000 1.025 141 K CA -0.194 56.189 56.287 0.159 0.000 1.115 141 K CB 1.006 33.572 32.500 0.110 0.000 0.858 141 K HN 0.382 nan 8.250 nan 0.000 0.525 142 V N 2.913 122.902 119.914 0.124 0.000 2.376 142 V HA 0.401 4.520 4.120 -0.001 0.000 0.287 142 V C -0.792 175.308 176.094 0.010 0.000 1.015 142 V CA -0.708 61.635 62.300 0.072 0.000 0.834 142 V CB 1.295 33.179 31.823 0.103 0.000 1.001 142 V HN 0.206 nan 8.190 nan 0.000 0.428 143 L N 4.602 125.767 121.223 -0.097 0.000 2.323 143 L HA 0.717 5.057 4.340 -0.001 0.000 0.265 143 L C -0.523 176.141 176.870 -0.344 0.000 1.012 143 L CA -0.916 53.778 54.840 -0.243 0.000 0.820 143 L CB 2.147 44.006 42.059 -0.333 0.000 1.334 143 L HN 0.517 nan 8.230 nan 0.000 0.427 144 M N 1.979 121.405 119.600 -0.289 0.000 2.072 144 M HA 0.395 4.875 4.480 -0.001 0.000 0.331 144 M C -0.831 175.429 176.300 -0.068 0.000 1.004 144 M CA -0.271 54.932 55.300 -0.160 0.000 0.952 144 M CB 0.179 32.732 32.600 -0.077 0.000 1.511 144 M HN 0.326 nan 8.290 nan 0.000 0.422 145 H N 1.831 121.035 119.070 0.223 0.000 2.505 145 H HA 0.390 4.946 4.556 -0.001 0.000 0.351 145 H C -0.944 174.517 175.328 0.222 0.000 1.151 145 H CA -0.278 55.913 56.048 0.239 0.000 1.339 145 H CB 1.227 31.140 29.762 0.252 0.000 1.483 145 H HN 0.584 nan 8.280 nan 0.000 0.558 146 D N 2.000 122.547 120.400 0.244 0.000 2.454 146 D HA 0.215 4.855 4.640 -0.001 0.000 0.247 146 D C -1.044 175.281 176.300 0.041 0.000 1.129 146 D CA -0.522 53.525 54.000 0.078 0.000 0.877 146 D CB 0.748 41.380 40.800 -0.279 0.000 1.082 146 D HN 0.114 nan 8.370 nan 0.000 0.537 147 V N 2.923 122.874 119.914 0.061 0.000 2.432 147 V HA 0.697 4.816 4.120 -0.001 0.000 0.271 147 V C 0.549 176.659 176.094 0.028 0.000 1.046 147 V CA -0.517 61.796 62.300 0.022 0.000 0.945 147 V CB 0.672 32.526 31.823 0.052 0.000 0.992 147 V HN 0.738 nan 8.190 nan 0.000 0.471 148 A N 5.913 128.685 122.820 -0.079 0.000 2.355 148 A HA 0.965 5.284 4.320 -0.001 0.000 0.317 148 A C -1.058 176.584 177.584 0.096 0.000 1.094 148 A CA -0.549 51.308 52.037 -0.300 0.000 0.764 148 A CB 1.314 19.743 19.000 -0.952 0.000 1.230 148 A HN 1.086 nan 8.150 nan 0.000 0.448 149 Y N -0.149 120.249 120.300 0.163 0.000 2.597 149 Y HA 0.856 5.406 4.550 -0.001 0.000 0.340 149 Y C -0.522 175.513 175.900 0.226 0.000 1.097 149 Y CA -1.186 57.087 58.100 0.288 0.000 1.037 149 Y CB 1.161 39.705 38.460 0.140 0.000 1.305 149 Y HN 1.025 nan 8.280 nan 0.000 0.463 150 R N 0.874 121.384 120.500 0.017 0.000 2.781 150 R HA 0.568 4.908 4.340 -0.001 0.000 0.268 150 R C -1.797 174.343 176.300 -0.268 0.000 1.047 150 R CA -1.124 54.793 56.100 -0.305 0.000 0.925 150 R CB 1.882 31.595 30.300 -0.979 0.000 1.246 150 R HN 0.863 nan 8.270 nan 0.000 0.456 151 Q N 0.289 119.802 119.800 -0.479 0.000 2.309 151 Q HA 0.158 4.498 4.340 -0.001 0.000 0.264 151 Q C -0.121 175.599 176.000 -0.466 0.000 1.008 151 Q CA -0.451 54.933 55.803 -0.698 0.000 0.853 151 Q CB 2.009 30.292 28.738 -0.758 0.000 1.314 151 Q HN 0.754 nan 8.270 nan 0.000 0.448 152 E N 2.889 122.856 120.200 -0.388 0.000 2.086 152 E HA -0.322 4.028 4.350 -0.001 0.000 0.200 152 E C 1.897 178.358 176.600 -0.231 0.000 1.012 152 E CA 2.433 58.681 56.400 -0.254 0.000 0.812 152 E CB -0.712 28.873 29.700 -0.192 0.000 0.743 152 E HN 0.766 nan 8.360 nan 0.000 0.453 153 K N 1.521 121.782 120.400 -0.233 0.000 2.152 153 K HA -0.112 4.208 4.320 -0.001 0.000 0.206 153 K C 1.208 177.698 176.600 -0.182 0.000 1.048 153 K CA 1.823 58.000 56.287 -0.182 0.000 0.933 153 K CB -0.877 31.522 32.500 -0.169 0.000 0.721 153 K HN 0.295 nan 8.250 nan 0.000 0.447 154 D N -0.228 120.033 120.400 -0.232 0.000 2.312 154 D HA 0.377 5.017 4.640 -0.001 0.000 0.248 154 D C -0.919 175.224 176.300 -0.261 0.000 1.086 154 D CA -0.182 53.682 54.000 -0.226 0.000 0.948 154 D CB 1.456 42.108 40.800 -0.246 0.000 1.162 154 D HN 0.272 nan 8.370 nan 0.000 0.446 155 E N -0.150 119.919 120.200 -0.218 0.000 2.308 155 E HA 0.369 4.719 4.350 -0.001 0.000 0.275 155 E C 0.250 176.753 176.600 -0.163 0.000 0.890 155 E CA 0.324 56.599 56.400 -0.207 0.000 0.754 155 E CB 0.707 30.333 29.700 -0.123 0.000 1.207 155 E HN 0.578 nan 8.360 nan 0.000 0.426 156 N N 0.860 119.469 118.700 -0.151 0.000 2.857 156 N HA -0.252 4.488 4.740 -0.001 0.000 0.242 156 N C 0.088 175.635 175.510 0.061 0.000 0.983 156 N CA 2.062 55.133 53.050 0.035 0.000 0.934 156 N CB -2.247 36.274 38.487 0.057 0.000 1.115 156 N HN 0.812 nan 8.380 nan 0.000 0.593 157 K N -0.284 120.047 120.400 -0.116 0.000 2.385 157 K HA 0.543 4.862 4.320 -0.001 0.000 0.229 157 K C -0.407 176.137 176.600 -0.093 0.000 1.089 157 K CA -0.288 55.971 56.287 -0.047 0.000 1.060 157 K CB -0.678 31.776 32.500 -0.077 0.000 1.698 157 K HN 0.599 nan 8.250 nan 0.000 0.469 158 W N 0.360 121.627 121.300 -0.055 0.000 2.303 158 W HA 0.430 5.089 4.660 -0.001 0.000 0.334 158 W C 0.538 176.990 176.519 -0.111 0.000 1.197 158 W CA -0.229 57.037 57.345 -0.131 0.000 1.262 158 W CB 1.460 30.831 29.460 -0.149 0.000 1.153 158 W HN 0.286 nan 8.180 nan 0.000 0.596 159 T N 2.865 117.340 114.554 -0.131 0.000 2.743 159 T HA 0.234 4.584 4.350 -0.001 0.000 0.292 159 T C -0.400 174.181 174.700 -0.198 0.000 0.972 159 T CA -0.503 61.440 62.100 -0.262 0.000 0.967 159 T CB -0.120 68.301 68.868 -0.745 0.000 0.926 159 T HN 0.232 nan 8.240 nan 0.000 0.459 160 H N 1.362 120.406 119.070 -0.044 0.000 2.483 160 H HA 0.661 5.217 4.556 -0.001 0.000 0.338 160 H C -0.615 174.771 175.328 0.097 0.000 1.152 160 H CA -0.731 55.337 56.048 0.035 0.000 1.264 160 H CB 1.808 31.579 29.762 0.016 0.000 1.510 160 H HN 0.255 nan 8.280 nan 0.000 0.530 161 V N 2.773 122.824 119.914 0.229 0.000 2.711 161 V HA 0.057 4.177 4.120 -0.001 0.000 0.304 161 V C -0.566 175.643 176.094 0.192 0.000 1.097 161 V CA -1.045 61.379 62.300 0.206 0.000 0.906 161 V CB 1.822 33.778 31.823 0.221 0.000 1.015 161 V HN 0.705 nan 8.190 nan 0.000 0.427 162 N N 3.467 122.277 118.700 0.183 0.000 2.434 162 N HA 0.703 5.442 4.740 -0.001 0.000 0.272 162 N C -0.736 174.887 175.510 0.188 0.000 1.040 162 N CA -0.265 52.902 53.050 0.196 0.000 0.956 162 N CB 1.710 40.307 38.487 0.183 0.000 1.108 162 N HN 0.566 nan 8.380 nan 0.000 0.481 163 L N 0.563 121.926 121.223 0.233 0.000 2.256 163 L HA 0.586 4.925 4.340 -0.001 0.000 0.261 163 L C 0.715 177.723 176.870 0.230 0.000 1.022 163 L CA -0.074 54.911 54.840 0.241 0.000 0.828 163 L CB 1.989 44.240 42.059 0.320 0.000 1.374 163 L HN 0.465 nan 8.230 nan 0.000 0.436 164 S N -1.447 114.372 115.700 0.199 0.000 2.679 164 S HA 0.211 4.681 4.470 -0.001 0.000 0.258 164 S C -0.033 174.672 174.600 0.176 0.000 1.068 164 S CA 0.235 58.512 58.200 0.128 0.000 1.115 164 S CB 0.269 63.507 63.200 0.064 0.000 1.078 164 S HN 0.780 nan 8.310 nan 0.000 0.603 165 S N 0.855 116.672 115.700 0.194 0.000 2.766 165 S HA 0.466 4.935 4.470 -0.001 0.000 0.307 165 S C 0.487 175.098 174.600 0.019 0.000 1.121 165 S CA -0.234 58.021 58.200 0.090 0.000 0.980 165 S CB 1.096 64.306 63.200 0.016 0.000 1.159 165 S HN 0.176 nan 8.310 nan 0.000 0.546 166 T N -2.143 112.229 114.554 -0.304 0.000 3.251 166 T HA 0.373 4.722 4.350 -0.001 0.000 0.259 166 T C -0.084 174.162 174.700 -0.756 0.000 0.998 166 T CA -0.440 61.054 62.100 -1.009 0.000 0.905 166 T CB -0.664 67.590 68.868 -1.024 0.000 1.067 166 T HN 0.611 nan 8.240 nan 0.000 0.569 167 K N 0.996 121.230 120.400 -0.277 0.000 2.513 167 K HA 0.600 4.920 4.320 -0.001 0.000 0.251 167 K C -2.129 174.468 176.600 -0.005 0.000 0.939 167 K CA -1.005 55.202 56.287 -0.133 0.000 0.793 167 K CB 2.136 34.563 32.500 -0.121 0.000 1.241 167 K HN 0.198 nan 8.250 nan 0.000 0.431 168 L N 1.939 123.177 121.223 0.026 0.000 2.422 168 L HA 0.584 4.924 4.340 -0.001 0.000 0.264 168 L C -1.526 175.339 176.870 -0.008 0.000 0.984 168 L CA 0.078 54.943 54.840 0.043 0.000 0.819 168 L CB 2.458 44.574 42.059 0.096 0.000 1.330 168 L HN 0.571 nan 8.230 nan 0.000 0.410 169 T N 5.354 119.905 114.554 -0.006 0.000 2.809 169 T HA 0.642 4.992 4.350 -0.001 0.000 0.284 169 T C -0.920 173.776 174.700 -0.007 0.000 0.992 169 T CA -0.309 61.781 62.100 -0.017 0.000 0.957 169 T CB 0.951 69.810 68.868 -0.015 0.000 0.942 169 T HN 0.319 nan 8.240 nan 0.000 0.439 170 L N 3.638 124.856 121.223 -0.009 0.000 2.322 170 L HA 0.575 4.914 4.340 -0.001 0.000 0.279 170 L C -0.137 176.810 176.870 0.129 0.000 1.036 170 L CA -0.691 54.151 54.840 0.003 0.000 0.807 170 L CB 1.078 43.046 42.059 -0.153 0.000 1.226 170 L HN 0.545 nan 8.230 nan 0.000 0.433 171 L N 2.500 123.793 121.223 0.117 0.000 2.289 171 L HA 0.363 4.702 4.340 -0.001 0.000 0.285 171 L C 1.388 178.390 176.870 0.220 0.000 1.049 171 L CA -0.390 54.534 54.840 0.139 0.000 0.804 171 L CB 1.027 43.137 42.059 0.085 0.000 1.195 171 L HN 0.706 nan 8.230 nan 0.000 0.428 172 Q N 2.509 122.472 119.800 0.273 0.000 2.181 172 Q HA -0.216 4.124 4.340 -0.001 0.000 0.205 172 Q C 2.049 178.179 176.000 0.216 0.000 0.980 172 Q CA 1.693 57.709 55.803 0.355 0.000 0.862 172 Q CB 0.103 29.029 28.738 0.313 0.000 0.905 172 Q HN 0.602 nan 8.270 nan 0.000 0.429 173 R N 0.242 120.831 120.500 0.149 0.000 2.200 173 R HA -0.132 4.208 4.340 -0.001 0.000 0.234 173 R C 1.147 177.513 176.300 0.110 0.000 1.127 173 R CA 1.568 57.734 56.100 0.110 0.000 0.989 173 R CB 0.169 30.517 30.300 0.080 0.000 0.869 173 R HN 0.093 nan 8.270 nan 0.000 0.459 174 K N -0.749 119.725 120.400 0.123 0.000 2.355 174 K HA 0.151 4.471 4.320 -0.001 0.000 0.198 174 K C -0.718 175.962 176.600 0.134 0.000 1.039 174 K CA -0.261 56.097 56.287 0.118 0.000 1.075 174 K CB 0.689 33.256 32.500 0.110 0.000 0.870 174 K HN -0.018 nan 8.250 nan 0.000 0.540 175 L N 1.584 122.890 121.223 0.139 0.000 2.329 175 L HA 0.165 4.505 4.340 -0.001 0.000 0.279 175 L C -0.147 176.855 176.870 0.221 0.000 1.014 175 L CA -0.221 54.701 54.840 0.136 0.000 0.814 175 L CB 1.819 43.831 42.059 -0.078 0.000 1.257 175 L HN -0.139 nan 8.230 nan 0.000 0.424 176 Q N 3.184 123.166 119.800 0.304 0.000 2.304 176 Q HA 0.113 4.452 4.340 -0.001 0.000 0.301 176 Q C -2.179 173.931 176.000 0.183 0.000 1.063 176 Q CA -0.982 54.940 55.803 0.199 0.000 0.947 176 Q CB -0.260 28.552 28.738 0.124 0.000 1.201 176 Q HN 0.433 nan 8.270 nan 0.000 0.389 177 P HA 0.296 nan 4.420 nan 0.000 0.274 177 P C -0.672 176.667 177.300 0.065 0.000 1.231 177 P CA 0.440 63.601 63.100 0.101 0.000 0.790 177 P CB 0.460 32.205 31.700 0.075 0.000 0.951 178 A N 1.024 123.880 122.820 0.060 0.000 1.897 178 A HA 0.134 4.453 4.320 -0.001 0.000 0.251 178 A C 0.326 177.904 177.584 -0.011 0.000 1.288 178 A CA 1.056 53.107 52.037 0.024 0.000 0.747 178 A CB -1.951 17.055 19.000 0.011 0.000 1.182 178 A HN 0.720 nan 8.150 nan 0.000 0.292 179 A N 1.967 124.776 122.820 -0.018 0.000 2.606 179 A HA 0.826 5.146 4.320 -0.001 0.000 0.293 179 A C -0.377 177.109 177.584 -0.163 0.000 1.082 179 A CA 0.129 52.093 52.037 -0.122 0.000 0.685 179 A CB 1.059 19.941 19.000 -0.198 0.000 1.284 179 A HN 1.932 nan 8.150 nan 0.000 0.408 180 M N 1.836 121.284 119.600 -0.254 0.000 2.129 180 M HA 0.685 5.165 4.480 -0.001 0.000 0.348 180 M C -2.046 174.013 176.300 -0.401 0.000 1.116 180 M CA -0.181 54.975 55.300 -0.241 0.000 1.022 180 M CB 0.471 32.984 32.600 -0.144 0.000 1.599 180 M HN 0.659 nan 8.290 nan 0.000 0.449 181 Y N 2.256 122.241 120.300 -0.525 0.000 2.487 181 Y HA 0.468 5.018 4.550 -0.000 0.000 0.337 181 Y C -0.314 175.355 175.900 -0.386 0.000 1.076 181 Y CA -0.443 57.339 58.100 -0.529 0.000 1.115 181 Y CB 1.642 39.584 38.460 -0.863 0.000 1.235 181 Y HN 0.603 nan 8.280 nan 0.000 0.468 182 E N 3.358 123.485 120.200 -0.121 0.000 2.187 182 E HA 0.565 4.915 4.350 -0.001 0.000 0.268 182 E C -1.723 174.889 176.600 0.019 0.000 0.896 182 E CA -0.596 55.610 56.400 -0.323 0.000 0.766 182 E CB 1.606 31.066 29.700 -0.400 0.000 1.142 182 E HN 0.684 nan 8.360 nan 0.000 0.408 183 I N 3.846 124.442 120.570 0.043 0.000 2.769 183 I HA 0.492 4.662 4.170 -0.001 0.000 0.298 183 I C -1.675 174.462 176.117 0.034 0.000 1.128 183 I CA -0.562 60.841 61.300 0.170 0.000 1.031 183 I CB 1.502 39.636 38.000 0.222 0.000 1.235 183 I HN 0.618 nan 8.210 nan 0.000 0.423 184 K N 5.794 126.163 120.400 -0.051 0.000 2.575 184 K HA 0.738 5.058 4.320 -0.001 0.000 0.279 184 K C -1.951 174.634 176.600 -0.026 0.000 0.969 184 K CA -0.821 55.409 56.287 -0.095 0.000 0.868 184 K CB 2.210 34.555 32.500 -0.259 0.000 1.457 184 K HN 0.358 nan 8.250 nan 0.000 0.426 185 V N -1.541 118.406 119.914 0.056 0.000 3.126 185 V HA 0.797 4.917 4.120 -0.001 0.000 0.314 185 V C -0.826 175.322 176.094 0.089 0.000 1.138 185 V CA -1.155 61.131 62.300 -0.024 0.000 1.034 185 V CB 1.532 32.973 31.823 -0.637 0.000 1.075 185 V HN 1.089 nan 8.190 nan 0.000 0.442 186 R N -0.097 120.343 120.500 -0.100 0.000 2.664 186 R HA 0.755 5.095 4.340 -0.001 0.000 0.266 186 R C -1.509 174.864 176.300 0.122 0.000 1.046 186 R CA -0.535 55.472 56.100 -0.156 0.000 0.885 186 R CB 1.635 31.495 30.300 -0.732 0.000 1.254 186 R HN 0.683 nan 8.270 nan 0.000 0.465 187 S N 1.516 117.360 115.700 0.241 0.000 2.600 187 S HA 0.695 5.164 4.470 -0.001 0.000 0.300 187 S C -0.797 173.881 174.600 0.130 0.000 1.087 187 S CA -0.865 57.518 58.200 0.306 0.000 0.965 187 S CB 1.665 65.027 63.200 0.271 0.000 1.089 187 S HN 0.584 nan 8.310 nan 0.000 0.496 188 I N 1.590 122.058 120.570 -0.169 0.000 2.686 188 I HA 0.471 4.641 4.170 -0.001 0.000 0.295 188 I C -2.855 173.037 176.117 -0.376 0.000 1.114 188 I CA -2.766 58.225 61.300 -0.516 0.000 1.038 188 I CB 2.516 39.702 38.000 -1.356 0.000 1.238 188 I HN 0.369 nan 8.210 nan 0.000 0.420 189 P HA 0.112 nan 4.420 nan 0.000 0.267 189 P C -1.020 176.183 177.300 -0.162 0.000 1.200 189 P CA 0.493 63.486 63.100 -0.179 0.000 0.772 189 P CB 0.545 32.177 31.700 -0.113 0.000 0.855 190 D N -0.850 119.519 120.400 -0.051 0.000 2.460 190 D HA 0.004 4.644 4.640 -0.001 0.000 0.263 190 D C 0.629 176.974 176.300 0.075 0.000 1.209 190 D CA 0.175 54.152 54.000 -0.037 0.000 0.818 190 D CB 0.218 40.980 40.800 -0.063 0.000 1.239 190 D HN 0.438 nan 8.370 nan 0.000 0.530 191 H N -1.409 117.693 119.070 0.055 0.000 4.634 191 H HA 0.041 4.597 4.556 -0.001 0.000 0.143 191 H C 0.872 176.236 175.328 0.059 0.000 1.374 191 H CA 0.081 56.174 56.048 0.076 0.000 1.270 191 H CB -0.176 29.668 29.762 0.137 0.000 1.619 191 H HN 0.018 nan 8.280 nan 0.000 0.354 192 Y N 0.834 120.853 120.300 -0.469 0.000 2.242 192 Y HA -0.000 4.549 4.550 -0.001 0.000 0.291 192 Y C 0.060 175.647 175.900 -0.522 0.000 1.137 192 Y CA 0.682 58.407 58.100 -0.625 0.000 1.181 192 Y CB -0.210 37.849 38.460 -0.669 0.000 0.989 192 Y HN 0.072 nan 8.280 nan 0.000 0.527 193 F N 1.446 121.382 119.950 -0.023 0.000 2.378 193 F HA 0.416 4.942 4.527 -0.001 0.000 0.319 193 F C 0.216 175.884 175.800 -0.221 0.000 1.155 193 F CA -0.409 57.517 58.000 -0.123 0.000 1.157 193 F CB 0.613 39.627 39.000 0.022 0.000 1.252 193 F HN -0.278 nan 8.300 nan 0.000 0.550 194 K N -0.183 120.170 120.400 -0.078 0.000 2.444 194 K HA 0.825 5.144 4.320 -0.001 0.000 0.252 194 K C -0.183 176.236 176.600 -0.302 0.000 0.993 194 K CA -0.906 55.248 56.287 -0.222 0.000 0.847 194 K CB 2.559 34.895 32.500 -0.273 0.000 1.340 194 K HN 0.824 nan 8.250 nan 0.000 0.446 195 G N 0.251 108.753 108.800 -0.497 0.000 2.498 195 G HA2 0.326 4.286 3.960 -0.001 0.000 0.181 195 G HA3 0.326 4.286 3.960 -0.001 0.000 0.181 195 G C -1.888 172.393 174.900 -1.032 0.000 1.169 195 G CA -0.730 43.880 45.100 -0.817 0.000 0.992 195 G HN 0.309 nan 8.290 nan 0.000 0.490 196 F N -0.859 118.985 119.950 -0.178 0.000 2.618 196 F HA 0.720 5.247 4.527 -0.000 0.000 0.332 196 F C -0.304 175.339 175.800 -0.262 0.000 1.061 196 F CA -0.985 56.885 58.000 -0.217 0.000 0.974 196 F CB 1.035 39.970 39.000 -0.109 0.000 1.310 196 F HN 0.479 nan 8.300 nan 0.000 0.491 197 W N 1.409 122.731 121.300 0.037 0.000 2.181 197 W HA 0.391 5.051 4.660 -0.001 0.000 0.335 197 W C 0.672 177.097 176.519 -0.158 0.000 1.310 197 W CA -0.182 57.091 57.345 -0.120 0.000 1.226 197 W CB 0.580 29.909 29.460 -0.218 0.000 1.155 197 W HN 0.544 nan 8.180 nan 0.000 0.565 198 S N 1.185 116.950 115.700 0.109 0.000 2.634 198 S HA 0.222 4.691 4.470 -0.001 0.000 0.261 198 S C 0.012 174.549 174.600 -0.105 0.000 1.271 198 S CA -0.872 57.330 58.200 0.003 0.000 0.985 198 S CB 1.087 64.316 63.200 0.048 0.000 0.968 198 S HN 0.481 nan 8.310 nan 0.000 0.568 199 E N -0.209 119.947 120.200 -0.074 0.000 2.408 199 E HA 0.244 4.594 4.350 -0.001 0.000 0.259 199 E C -0.864 175.676 176.600 -0.100 0.000 1.110 199 E CA -0.126 56.225 56.400 -0.081 0.000 0.929 199 E CB 0.267 29.978 29.700 0.019 0.000 0.971 199 E HN 0.630 nan 8.360 nan 0.000 0.438 200 W N 1.349 122.639 121.300 -0.018 0.000 2.150 200 W HA 0.129 4.788 4.660 -0.001 0.000 0.341 200 W C 0.813 177.327 176.519 -0.009 0.000 1.276 200 W CA -0.398 56.913 57.345 -0.057 0.000 1.238 200 W CB 0.491 29.884 29.460 -0.112 0.000 1.128 200 W HN 0.449 nan 8.180 nan 0.000 0.581 201 S N 2.250 118.140 115.700 0.317 0.000 2.624 201 S HA 0.474 4.944 4.470 -0.001 0.000 0.263 201 S C -2.338 172.378 174.600 0.193 0.000 1.287 201 S CA -1.324 57.004 58.200 0.214 0.000 0.990 201 S CB 0.682 63.973 63.200 0.152 0.000 0.950 201 S HN 0.162 nan 8.310 nan 0.000 0.561 202 P HA 0.280 nan 4.420 nan 0.000 0.272 202 P C -0.540 176.840 177.300 0.134 0.000 1.223 202 P CA -0.269 62.924 63.100 0.155 0.000 0.784 202 P CB 0.441 32.240 31.700 0.165 0.000 0.923 203 S N 0.995 116.755 115.700 0.100 0.000 2.603 203 S HA 0.256 4.726 4.470 -0.001 0.000 0.268 203 S C -0.650 174.002 174.600 0.087 0.000 1.317 203 S CA 0.057 58.263 58.200 0.010 0.000 1.012 203 S CB 0.009 63.127 63.200 -0.137 0.000 0.926 203 S HN 0.386 nan 8.310 nan 0.000 0.539 204 Y N 1.094 121.322 120.300 -0.121 0.000 2.409 204 Y HA 0.529 5.079 4.550 -0.000 0.000 0.343 204 Y C -1.673 174.197 175.900 -0.051 0.000 0.973 204 Y CA -0.945 57.180 58.100 0.041 0.000 1.064 204 Y CB 0.987 39.501 38.460 0.089 0.000 1.207 204 Y HN 0.604 nan 8.280 nan 0.000 0.452 205 Y N 6.898 127.193 120.300 -0.007 0.000 2.350 205 Y HA 0.482 5.032 4.550 -0.001 0.000 0.338 205 Y C -0.905 175.094 175.900 0.165 0.000 0.961 205 Y CA -1.080 57.067 58.100 0.079 0.000 1.100 205 Y CB 1.199 39.630 38.460 -0.048 0.000 1.179 205 Y HN 0.520 nan 8.280 nan 0.000 0.454 206 F N 0.617 120.719 119.950 0.253 0.000 2.603 206 F HA 0.809 5.336 4.527 -0.000 0.000 0.317 206 F C -1.122 174.754 175.800 0.127 0.000 1.066 206 F CA -1.540 56.581 58.000 0.201 0.000 0.941 206 F CB 1.747 40.900 39.000 0.254 0.000 1.291 206 F HN 0.330 nan 8.300 nan 0.000 0.472 207 R N 1.216 121.823 120.500 0.178 0.000 2.589 207 R HA 0.564 4.904 4.340 -0.001 0.000 0.293 207 R C -0.965 175.439 176.300 0.173 0.000 0.963 207 R CA -0.514 55.617 56.100 0.052 0.000 0.905 207 R CB 1.797 32.125 30.300 0.047 0.000 1.144 207 R HN 1.010 nan 8.270 nan 0.000 0.459 208 T N 2.222 116.844 114.554 0.113 0.000 2.845 208 T HA 0.426 4.776 4.350 -0.001 0.000 0.288 208 T C -2.120 172.648 174.700 0.113 0.000 0.980 208 T CA -1.759 60.481 62.100 0.233 0.000 1.071 208 T CB 1.443 70.453 68.868 0.237 0.000 0.941 208 T HN 0.420 nan 8.240 nan 0.000 0.487 209 P HA 0.096 nan 4.420 nan 0.000 0.271 209 P C -0.365 176.961 177.300 0.043 0.000 1.238 209 P CA -0.184 62.914 63.100 -0.003 0.000 0.794 209 P CB 0.484 32.142 31.700 -0.070 0.000 0.959 210 E N 0.014 120.234 120.200 0.033 0.000 2.052 210 E HA 0.413 4.763 4.350 -0.001 0.000 0.283 210 E C 0.365 176.992 176.600 0.045 0.000 1.071 210 E CA -0.319 56.103 56.400 0.036 0.000 0.851 210 E CB -0.712 29.002 29.700 0.024 0.000 1.066 210 E HN 0.388 nan 8.360 nan 0.000 0.396 211 I N 0.000 120.602 120.570 0.054 0.000 2.984 211 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 211 I CA 0.000 61.334 61.300 0.057 0.000 1.566 211 I CB 0.000 38.040 38.000 0.067 0.000 1.214 211 I HN 0.000 nan 8.210 nan 0.000 0.494