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 1bzx_1_E DATA FIRST_RESID 16 DATA SEQUENCE IVGGYEcKPY SQPHQVSLNX XSGYHFcGGS LVNENWVVSA AHcYKSRVEV DATA SEQUENCE RLXGEHNIKV TEGSEQFISS SRVIRHPNYS SYNIDNDIML IKLSKPATLN DATA SEQUENCE TYVQPVALPT XScAPXAGTM cTVSGWGNTM XSSTADSNKL QcLNIPILSY DATA SEQUENCE SDcNNSYPGM ITNAMFcAYL EGKDScQGDS GGPVVcNGEX XXXLQGVVSW DATA SEQUENCE GYXGcEPGNP GVYAKVcIFN DWLTSTMASY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.117 176.117 -0.000 0.000 1.063 16 I CA 0.000 61.293 61.300 -0.012 0.000 1.566 16 I CB 0.000 37.951 38.000 -0.082 0.000 1.214 17 V N 4.174 124.103 119.914 0.025 0.000 2.427 17 V HA 0.690 4.810 4.120 -0.000 0.000 0.286 17 V C 1.209 177.320 176.094 0.028 0.000 1.034 17 V CA 0.503 62.819 62.300 0.028 0.000 0.893 17 V CB 1.317 33.165 31.823 0.042 0.000 0.982 17 V HN 1.125 nan 8.190 nan 0.000 0.452 18 G N 3.389 112.200 108.800 0.020 0.000 2.155 18 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.257 18 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.257 18 G C 0.521 175.443 174.900 0.037 0.000 0.983 18 G CA 0.356 45.467 45.100 0.018 0.000 0.676 18 G HN 1.301 nan 8.290 nan 0.000 0.528 19 G N -0.684 108.128 108.800 0.020 0.000 2.641 19 G HA2 0.843 4.803 3.960 -0.000 0.000 0.239 19 G HA3 0.843 4.803 3.960 -0.000 0.000 0.239 19 G C -0.336 174.605 174.900 0.069 0.000 1.402 19 G CA -0.364 44.738 45.100 0.002 0.000 1.046 19 G HN 1.329 nan 8.290 nan 0.000 0.565 20 Y N -2.484 117.808 120.300 -0.012 0.000 2.588 20 Y HA 0.653 5.203 4.550 -0.000 0.000 0.343 20 Y C -0.312 175.579 175.900 -0.016 0.000 1.065 20 Y CA -1.514 56.580 58.100 -0.011 0.000 1.038 20 Y CB 1.157 39.614 38.460 -0.005 0.000 1.297 20 Y HN 0.592 nan 8.280 nan 0.000 0.467 21 E N 1.885 122.153 120.200 0.113 0.000 2.366 21 E HA 0.224 4.574 4.350 -0.000 0.000 0.266 21 E C -0.729 175.949 176.600 0.131 0.000 1.015 21 E CA -0.387 56.047 56.400 0.056 0.000 0.906 21 E CB 0.428 30.191 29.700 0.105 0.000 0.979 21 E HN 0.768 nan 8.360 nan 0.000 0.443 22 c N 4.595 123.210 118.600 0.025 0.000 2.689 22 c HA 0.097 4.667 4.570 -0.000 0.000 0.409 22 c C 0.712 174.865 174.090 0.106 0.000 1.293 22 c CA -0.413 55.961 56.329 0.074 0.000 2.136 22 c CB -0.033 42.466 42.510 -0.019 0.000 2.719 22 c HN 0.744 nan 8.230 nan 0.000 0.644 23 K N 2.585 123.024 120.400 0.064 0.000 2.379 23 K HA 0.137 4.457 4.320 -0.000 0.000 0.284 23 K C -2.359 174.137 176.600 -0.174 0.000 1.044 23 K CA -0.851 55.417 56.287 -0.031 0.000 0.974 23 K CB 0.172 32.686 32.500 0.024 0.000 0.962 23 K HN 0.331 nan 8.250 nan 0.000 0.474 24 P HA -0.151 nan 4.420 nan 0.000 0.261 24 P C -1.081 176.016 177.300 -0.338 0.000 1.165 24 P CA 0.723 63.310 63.100 -0.855 0.000 0.759 24 P CB 0.008 31.238 31.700 -0.784 0.000 0.772 25 Y N 0.248 120.566 120.300 0.029 0.000 4.798 25 Y HA -0.289 4.261 4.550 -0.000 0.000 0.237 25 Y C 1.785 177.733 175.900 0.079 0.000 1.017 25 Y CA 1.175 59.340 58.100 0.110 0.000 2.010 25 Y CB -3.059 35.520 38.460 0.199 0.000 1.582 25 Y HN 0.443 nan 8.280 nan 0.000 0.621 26 S N -1.112 114.654 115.700 0.111 0.000 2.481 26 S HA -0.052 4.418 4.470 -0.000 0.000 0.231 26 S C 0.832 175.490 174.600 0.097 0.000 0.996 26 S CA 0.976 59.237 58.200 0.102 0.000 0.942 26 S CB 0.128 63.374 63.200 0.077 0.000 0.768 26 S HN 0.444 nan 8.310 nan 0.000 0.520 27 Q N 0.746 120.566 119.800 0.034 0.000 2.851 27 Q HA 0.331 4.671 4.340 -0.000 0.000 0.331 27 Q C -2.416 173.462 176.000 -0.203 0.000 0.979 27 Q CA -1.838 53.902 55.803 -0.105 0.000 0.955 27 Q CB 1.020 29.616 28.738 -0.237 0.000 1.298 27 Q HN 0.307 nan 8.270 nan 0.000 0.432 28 P HA -0.197 nan 4.420 nan 0.000 0.220 28 P C 1.005 178.355 177.300 0.083 0.000 1.144 28 P CA 1.389 64.567 63.100 0.129 0.000 0.800 28 P CB 0.091 31.902 31.700 0.185 0.000 0.772 29 H N -1.815 117.324 119.070 0.116 0.000 2.535 29 H HA 0.110 4.666 4.556 -0.000 0.000 0.273 29 H C 0.876 176.272 175.328 0.113 0.000 0.983 29 H CA 0.061 56.173 56.048 0.106 0.000 1.238 29 H CB -0.612 29.200 29.762 0.083 0.000 1.412 29 H HN 0.115 nan 8.280 nan 0.000 0.562 30 Q N 2.795 122.352 119.800 -0.404 0.000 2.255 30 Q HA 0.248 4.588 4.340 -0.000 0.000 0.280 30 Q C -0.197 175.868 176.000 0.109 0.000 1.068 30 Q CA -0.173 55.532 55.803 -0.164 0.000 0.911 30 Q CB 0.677 29.238 28.738 -0.295 0.000 1.157 30 Q HN 0.360 nan 8.270 nan 0.000 0.380 31 V N 1.006 121.026 119.914 0.176 0.000 3.046 31 V HA 0.861 4.981 4.120 -0.000 0.000 0.316 31 V C -0.712 175.551 176.094 0.283 0.000 1.104 31 V CA -0.653 61.772 62.300 0.209 0.000 1.006 31 V CB 2.147 34.039 31.823 0.114 0.000 1.058 31 V HN 0.702 nan 8.190 nan 0.000 0.440 32 S N 2.423 118.196 115.700 0.121 0.000 2.478 32 S HA 0.660 5.130 4.470 -0.000 0.000 0.312 32 S C -0.745 173.760 174.600 -0.159 0.000 1.094 32 S CA -0.755 57.459 58.200 0.024 0.000 1.081 32 S CB 0.585 63.618 63.200 -0.279 0.000 1.007 32 S HN 0.803 nan 8.310 nan 0.000 0.475 33 L N 5.434 126.452 121.223 -0.342 0.000 2.281 33 L HA 0.474 4.814 4.340 -0.000 0.000 0.285 33 L C 0.683 177.251 176.870 -0.502 0.000 1.074 33 L CA -0.583 53.958 54.840 -0.499 0.000 0.817 33 L CB 0.626 42.174 42.059 -0.851 0.000 1.168 33 L HN 0.666 nan 8.230 nan 0.000 0.434 38 G N 1.059 109.744 108.800 -0.193 0.000 2.380 38 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.197 38 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.197 38 G C -0.360 174.596 174.900 0.094 0.000 1.001 38 G CA 0.508 45.585 45.100 -0.038 0.000 0.668 38 G HN 1.542 nan 8.290 nan 0.000 0.483 39 Y N -1.759 118.549 120.300 0.012 0.000 2.774 39 Y HA 0.674 5.224 4.550 -0.000 0.000 0.346 39 Y C -0.495 175.452 175.900 0.079 0.000 1.222 39 Y CA -1.241 56.875 58.100 0.026 0.000 1.088 39 Y CB 0.190 38.672 38.460 0.036 0.000 1.354 39 Y HN 0.307 nan 8.280 nan 0.000 0.455 40 H N 2.583 121.706 119.070 0.089 0.000 2.899 40 H HA 0.165 4.721 4.556 -0.000 0.000 0.303 40 H C -0.528 174.904 175.328 0.173 0.000 1.042 40 H CA 0.886 56.920 56.048 -0.024 0.000 1.479 40 H CB 0.788 30.481 29.762 -0.116 0.000 1.493 40 H HN 0.831 nan 8.280 nan 0.000 0.534 41 F N 2.532 122.126 119.950 -0.593 0.000 2.778 41 F HA 0.385 4.912 4.527 -0.000 0.000 0.314 41 F C -0.360 175.216 175.800 -0.373 0.000 1.073 41 F CA -0.659 57.151 58.000 -0.317 0.000 1.218 41 F CB 0.220 39.075 39.000 -0.242 0.000 1.037 41 F HN 0.310 nan 8.300 nan 0.000 0.594 42 c N 0.399 118.232 118.600 -1.279 0.000 3.318 42 c HA 0.820 5.390 4.570 -0.000 0.000 0.322 42 c C 0.609 174.403 174.090 -0.493 0.000 1.398 42 c CA -0.438 55.451 56.329 -0.735 0.000 1.339 42 c CB 1.223 43.309 42.510 -0.707 0.000 1.668 42 c HN 0.685 nan 8.230 nan 0.000 0.462 43 G N -0.466 108.257 108.800 -0.128 0.000 2.705 43 G HA2 0.850 4.810 3.960 -0.000 0.000 0.299 43 G HA3 0.850 4.810 3.960 -0.000 0.000 0.299 43 G C -0.477 174.417 174.900 -0.009 0.000 1.315 43 G CA 0.072 45.215 45.100 0.072 0.000 1.045 43 G HN 1.435 nan 8.290 nan 0.000 0.517 44 G N -1.828 107.010 108.800 0.063 0.000 2.506 44 G HA2 0.515 4.475 3.960 -0.000 0.000 0.292 44 G HA3 0.515 4.475 3.960 -0.000 0.000 0.292 44 G C -1.444 173.525 174.900 0.115 0.000 1.425 44 G CA -0.289 44.847 45.100 0.060 0.000 0.788 44 G HN 0.867 nan 8.290 nan 0.000 0.490 45 S N -0.494 115.288 115.700 0.137 0.000 2.561 45 S HA 0.481 4.951 4.470 -0.000 0.000 0.303 45 S C -0.702 174.007 174.600 0.182 0.000 1.110 45 S CA -0.492 57.826 58.200 0.197 0.000 1.034 45 S CB 1.627 64.954 63.200 0.212 0.000 1.010 45 S HN 0.803 nan 8.310 nan 0.000 0.482 46 L N 5.574 126.917 121.223 0.200 0.000 2.385 46 L HA 0.304 4.644 4.340 -0.000 0.000 0.281 46 L C 0.912 177.886 176.870 0.173 0.000 1.106 46 L CA 0.246 55.193 54.840 0.178 0.000 0.856 46 L CB 0.594 42.754 42.059 0.168 0.000 1.186 46 L HN 0.615 nan 8.230 nan 0.000 0.453 47 V N 1.581 121.594 119.914 0.164 0.000 3.471 47 V HA 0.403 4.523 4.120 -0.000 0.000 0.258 47 V C 0.215 176.385 176.094 0.126 0.000 1.192 47 V CA 0.847 63.224 62.300 0.129 0.000 1.116 47 V CB -1.268 30.618 31.823 0.106 0.000 0.792 47 V HN 0.975 nan 8.190 nan 0.000 0.459 48 N N -1.202 117.595 118.700 0.162 0.000 3.127 48 N HA 0.128 4.868 4.740 -0.000 0.000 0.239 48 N C 0.434 176.033 175.510 0.148 0.000 1.407 48 N CA -0.177 52.963 53.050 0.151 0.000 0.891 48 N CB 0.572 39.160 38.487 0.169 0.000 1.447 48 N HN 0.202 nan 8.380 nan 0.000 0.507 49 E N -0.385 119.881 120.200 0.110 0.000 2.301 49 E HA -0.315 4.035 4.350 -0.000 0.000 0.202 49 E C 0.074 176.702 176.600 0.047 0.000 1.017 49 E CA 1.473 57.919 56.400 0.076 0.000 0.831 49 E CB -0.392 29.342 29.700 0.057 0.000 0.742 49 E HN 0.559 nan 8.360 nan 0.000 0.491 50 N N -1.199 117.539 118.700 0.064 0.000 2.181 50 N HA 0.108 4.848 4.740 -0.000 0.000 0.207 50 N C -0.995 174.342 175.510 -0.290 0.000 1.182 50 N CA 0.104 53.085 53.050 -0.114 0.000 0.893 50 N CB 0.559 38.948 38.487 -0.163 0.000 1.032 50 N HN 0.116 nan 8.380 nan 0.000 0.513 51 W N 0.482 121.795 121.300 0.022 0.000 2.936 51 W HA 0.574 5.234 4.660 -0.000 0.000 0.338 51 W C -0.604 175.935 176.519 0.034 0.000 1.121 51 W CA -0.585 56.771 57.345 0.019 0.000 1.209 51 W CB 1.359 30.820 29.460 0.001 0.000 1.420 51 W HN -0.449 nan 8.180 nan 0.000 0.516 52 V N 2.899 122.998 119.914 0.309 0.000 2.656 52 V HA 0.535 4.655 4.120 -0.000 0.000 0.307 52 V C -0.712 175.507 176.094 0.208 0.000 1.051 52 V CA -1.108 61.316 62.300 0.205 0.000 0.893 52 V CB 1.918 33.816 31.823 0.124 0.000 0.999 52 V HN 0.301 nan 8.190 nan 0.000 0.426 53 V N 3.496 123.509 119.914 0.164 0.000 2.427 53 V HA 0.744 4.864 4.120 -0.000 0.000 0.286 53 V C 0.202 176.355 176.094 0.098 0.000 1.034 53 V CA 0.185 62.570 62.300 0.140 0.000 0.893 53 V CB 1.635 33.534 31.823 0.128 0.000 0.982 53 V HN 0.961 nan 8.190 nan 0.000 0.452 54 S N 2.500 118.242 115.700 0.071 0.000 2.903 54 S HA 0.881 5.351 4.470 -0.000 0.000 0.314 54 S C -0.620 173.962 174.600 -0.031 0.000 1.177 54 S CA 0.093 58.299 58.200 0.010 0.000 0.859 54 S CB 1.703 64.889 63.200 -0.023 0.000 1.265 54 S HN 1.079 nan 8.310 nan 0.000 0.584 55 A N 0.498 123.251 122.820 -0.113 0.000 2.303 55 A HA 0.752 5.072 4.320 -0.000 0.000 0.317 55 A C 1.069 178.512 177.584 -0.236 0.000 1.149 55 A CA 0.146 52.075 52.037 -0.181 0.000 0.822 55 A CB 0.528 19.344 19.000 -0.308 0.000 1.131 55 A HN 1.272 nan 8.150 nan 0.000 0.493 56 A N 0.931 123.567 122.820 -0.307 0.000 2.019 56 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 56 A C 1.669 178.970 177.584 -0.472 0.000 1.164 56 A CA 1.704 53.430 52.037 -0.520 0.000 0.644 56 A CB -0.922 17.421 19.000 -1.095 0.000 0.805 56 A HN 1.059 nan 8.150 nan 0.000 0.449 57 H N -2.611 116.286 119.070 -0.288 0.000 2.556 57 H HA 0.051 4.607 4.556 -0.000 0.000 0.268 57 H C 0.919 176.301 175.328 0.090 0.000 0.996 57 H CA 1.056 57.091 56.048 -0.021 0.000 1.157 57 H CB -0.511 29.319 29.762 0.114 0.000 1.355 57 H HN 0.380 nan 8.280 nan 0.000 0.597 58 c N 1.245 119.760 118.600 -0.142 0.000 2.780 58 c HA 0.132 4.702 4.570 -0.000 0.000 0.287 58 c C 0.616 174.831 174.090 0.208 0.000 1.288 58 c CA -0.771 55.601 56.329 0.071 0.000 1.713 58 c CB -2.232 40.232 42.510 -0.077 0.000 1.955 58 c HN 0.551 nan 8.230 nan 0.000 0.613 59 Y N 2.907 123.214 120.300 0.011 0.000 2.597 59 Y HA 0.293 4.843 4.550 -0.000 0.000 0.336 59 Y C 0.318 176.224 175.900 0.010 0.000 1.216 59 Y CA 0.938 59.048 58.100 0.016 0.000 1.463 59 Y CB 0.189 38.638 38.460 -0.019 0.000 1.303 59 Y HN 0.221 nan 8.280 nan 0.000 0.576 60 K N 3.079 122.921 120.400 -0.930 0.000 2.557 60 K HA 0.149 4.469 4.320 -0.000 0.000 0.257 60 K C 0.427 176.442 176.600 -0.975 0.000 0.933 60 K CA -0.064 55.754 56.287 -0.782 0.000 0.820 60 K CB 2.013 34.266 32.500 -0.411 0.000 1.330 60 K HN 0.715 nan 8.250 nan 0.000 0.432 61 S N 1.612 116.907 115.700 -0.674 0.000 2.400 61 S HA -0.202 4.268 4.470 -0.000 0.000 0.232 61 S C 0.604 175.084 174.600 -0.200 0.000 1.025 61 S CA 0.798 58.803 58.200 -0.326 0.000 0.993 61 S CB -0.491 62.653 63.200 -0.095 0.000 0.808 61 S HN 0.697 nan 8.310 nan 0.000 0.478 62 R N 0.127 120.510 120.500 -0.195 0.000 2.564 62 R HA 0.705 5.045 4.340 -0.000 0.000 0.284 62 R C -1.362 174.863 176.300 -0.125 0.000 1.031 62 R CA -1.001 55.024 56.100 -0.126 0.000 0.904 62 R CB 1.823 32.069 30.300 -0.091 0.000 1.199 62 R HN 0.140 nan 8.270 nan 0.000 0.443 63 V N -1.813 118.051 119.914 -0.084 0.000 3.114 63 V HA 0.589 4.709 4.120 -0.000 0.000 0.308 63 V C -0.770 175.296 176.094 -0.046 0.000 1.168 63 V CA -1.030 61.245 62.300 -0.042 0.000 1.015 63 V CB 2.102 33.945 31.823 0.033 0.000 1.050 63 V HN 0.973 nan 8.190 nan 0.000 0.433 64 E N 1.377 121.545 120.200 -0.054 0.000 2.151 64 E HA 0.645 4.995 4.350 -0.000 0.000 0.275 64 E C -1.460 175.075 176.600 -0.108 0.000 0.936 64 E CA -0.703 55.650 56.400 -0.077 0.000 0.777 64 E CB 2.090 31.727 29.700 -0.105 0.000 1.108 64 E HN 0.710 nan 8.360 nan 0.000 0.401 65 V N 5.414 125.283 119.914 -0.076 0.000 2.439 65 V HA 0.388 4.508 4.120 -0.000 0.000 0.282 65 V C 0.011 176.067 176.094 -0.064 0.000 1.039 65 V CA -0.522 61.737 62.300 -0.068 0.000 0.913 65 V CB 1.253 33.066 31.823 -0.017 0.000 0.983 65 V HN 0.660 nan 8.190 nan 0.000 0.460 66 R N 5.019 125.455 120.500 -0.107 0.000 2.360 66 R HA 0.673 5.013 4.340 -0.000 0.000 0.318 66 R C -1.319 175.024 176.300 0.071 0.000 0.950 66 R CA -0.606 55.451 56.100 -0.072 0.000 0.837 66 R CB 1.386 31.447 30.300 -0.398 0.000 1.165 66 R HN 0.494 nan 8.270 nan 0.000 0.458 70 E N -0.265 120.136 120.200 0.335 0.000 2.248 70 E HA 0.533 4.883 4.350 -0.000 0.000 0.272 70 E C 0.239 177.039 176.600 0.333 0.000 1.008 70 E CA -0.541 56.030 56.400 0.286 0.000 0.856 70 E CB 2.502 32.284 29.700 0.136 0.000 1.120 70 E HN 0.311 nan 8.360 nan 0.000 0.397 71 H N 0.808 119.953 119.070 0.125 0.000 1.920 71 H HA 0.123 4.679 4.556 -0.000 0.000 0.186 71 H C -0.159 175.310 175.328 0.235 0.000 0.924 71 H CA 0.088 56.167 56.048 0.051 0.000 1.039 71 H CB 0.538 30.123 29.762 -0.295 0.000 1.126 71 H HN 0.302 nan 8.280 nan 0.000 0.379 72 N N 1.919 120.638 118.700 0.031 0.000 2.527 72 N HA 0.073 4.813 4.740 -0.000 0.000 0.236 72 N C 1.163 176.618 175.510 -0.092 0.000 0.999 72 N CA -0.066 52.971 53.050 -0.022 0.000 0.935 72 N CB 0.430 38.928 38.487 0.018 0.000 1.132 72 N HN 0.632 nan 8.380 nan 0.000 0.511 73 I N 0.117 120.509 120.570 -0.297 0.000 2.850 73 I HA -0.051 4.119 4.170 -0.000 0.000 0.266 73 I C 0.885 176.880 176.117 -0.204 0.000 1.257 73 I CA 0.958 62.011 61.300 -0.410 0.000 1.465 73 I CB 0.009 37.502 38.000 -0.844 0.000 1.091 73 I HN 0.084 nan 8.210 nan 0.000 0.467 74 K N 1.352 121.677 120.400 -0.125 0.000 2.397 74 K HA 0.412 4.732 4.320 -0.000 0.000 0.202 74 K C -0.410 176.180 176.600 -0.017 0.000 1.022 74 K CA 0.073 56.324 56.287 -0.059 0.000 1.141 74 K CB 1.211 33.683 32.500 -0.047 0.000 0.857 74 K HN 0.192 nan 8.250 nan 0.000 0.514 75 V N 1.136 121.046 119.914 -0.006 0.000 2.733 75 V HA 0.125 4.245 4.120 -0.000 0.000 0.306 75 V C -0.373 175.739 176.094 0.030 0.000 1.084 75 V CA -0.811 61.499 62.300 0.016 0.000 0.905 75 V CB 2.186 34.022 31.823 0.021 0.000 1.010 75 V HN 0.032 nan 8.190 nan 0.000 0.424 76 T N 4.205 118.776 114.554 0.028 0.000 2.769 76 T HA 0.152 4.502 4.350 -0.000 0.000 0.293 76 T C 0.896 175.604 174.700 0.013 0.000 0.931 76 T CA 0.153 62.264 62.100 0.019 0.000 1.139 76 T CB 0.474 69.340 68.868 -0.003 0.000 0.881 76 T HN 0.787 nan 8.240 nan 0.000 0.532 77 E N 1.607 121.816 120.200 0.015 0.000 2.473 77 E HA 0.260 4.610 4.350 -0.000 0.000 0.204 77 E C 1.793 178.371 176.600 -0.037 0.000 0.994 77 E CA 0.125 56.535 56.400 0.016 0.000 0.945 77 E CB 0.440 30.184 29.700 0.073 0.000 0.990 77 E HN 0.930 nan 8.360 nan 0.000 0.493 78 G N 1.445 110.206 108.800 -0.065 0.000 2.268 78 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.240 78 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.240 78 G C 1.308 176.122 174.900 -0.145 0.000 1.010 78 G CA 0.706 45.753 45.100 -0.087 0.000 0.618 78 G HN 0.391 nan 8.290 nan 0.000 0.516 79 S N 0.913 116.451 115.700 -0.270 0.000 2.527 79 S HA 0.251 4.721 4.470 -0.000 0.000 0.222 79 S C 0.954 175.454 174.600 -0.167 0.000 0.985 79 S CA 1.033 58.910 58.200 -0.539 0.000 0.921 79 S CB -0.014 62.485 63.200 -1.169 0.000 0.772 79 S HN 0.937 nan 8.310 nan 0.000 0.529 80 E N 1.619 121.785 120.200 -0.056 0.000 2.349 80 E HA 0.341 4.691 4.350 -0.000 0.000 0.262 80 E C -0.849 175.755 176.600 0.007 0.000 1.088 80 E CA -0.421 56.010 56.400 0.051 0.000 0.899 80 E CB 0.485 30.299 29.700 0.191 0.000 1.044 80 E HN 0.412 nan 8.360 nan 0.000 0.420 81 Q N 1.095 120.982 119.800 0.145 0.000 2.290 81 Q HA 0.337 4.677 4.340 -0.000 0.000 0.269 81 Q C -1.381 174.842 176.000 0.371 0.000 1.016 81 Q CA -0.590 55.288 55.803 0.126 0.000 0.754 81 Q CB 1.471 30.275 28.738 0.110 0.000 1.247 81 Q HN 0.373 nan 8.270 nan 0.000 0.451 82 F N 3.672 123.619 119.950 -0.006 0.000 2.334 82 F HA 0.477 5.004 4.527 -0.000 0.000 0.367 82 F C 0.097 175.887 175.800 -0.017 0.000 1.115 82 F CA -1.163 56.827 58.000 -0.016 0.000 1.116 82 F CB 0.243 39.230 39.000 -0.023 0.000 1.230 82 F HN 0.344 nan 8.300 nan 0.000 0.484 83 I N 1.634 122.294 120.570 0.150 0.000 2.433 83 I HA 0.258 4.428 4.170 -0.000 0.000 0.292 83 I C 0.449 176.579 176.117 0.022 0.000 1.001 83 I CA -0.665 60.674 61.300 0.065 0.000 1.119 83 I CB 2.012 40.034 38.000 0.036 0.000 1.289 83 I HN 0.376 nan 8.210 nan 0.000 0.438 84 S N 3.493 119.196 115.700 0.005 0.000 2.603 84 S HA 0.371 4.841 4.470 -0.000 0.000 0.268 84 S C 0.185 174.758 174.600 -0.045 0.000 1.317 84 S CA -0.606 57.582 58.200 -0.021 0.000 1.012 84 S CB 0.803 63.992 63.200 -0.019 0.000 0.926 84 S HN 0.702 nan 8.310 nan 0.000 0.539 85 S N 1.807 117.474 115.700 -0.056 0.000 2.632 85 S HA 0.428 4.898 4.470 -0.000 0.000 0.271 85 S C 0.813 175.365 174.600 -0.080 0.000 1.260 85 S CA -0.107 58.047 58.200 -0.077 0.000 1.010 85 S CB 1.437 64.598 63.200 -0.065 0.000 0.965 85 S HN 0.811 nan 8.310 nan 0.000 0.534 86 S N 0.669 116.305 115.700 -0.107 0.000 2.575 86 S HA 0.377 4.847 4.470 -0.000 0.000 0.230 86 S C 0.485 175.043 174.600 -0.070 0.000 1.062 86 S CA -0.606 57.541 58.200 -0.089 0.000 0.913 86 S CB -0.062 63.073 63.200 -0.108 0.000 0.837 86 S HN 0.705 nan 8.310 nan 0.000 0.487 87 R N 0.374 120.823 120.500 -0.085 0.000 2.651 87 R HA 0.668 5.008 4.340 -0.000 0.000 0.278 87 R C -2.067 174.253 176.300 0.034 0.000 1.010 87 R CA -0.480 55.611 56.100 -0.014 0.000 0.896 87 R CB 2.561 32.855 30.300 -0.010 0.000 1.211 87 R HN 0.106 nan 8.270 nan 0.000 0.456 88 V N 4.431 124.417 119.914 0.121 0.000 2.445 88 V HA 0.397 4.517 4.120 -0.000 0.000 0.283 88 V C -0.725 175.557 176.094 0.313 0.000 1.014 88 V CA -0.659 61.758 62.300 0.194 0.000 0.852 88 V CB 1.550 33.436 31.823 0.105 0.000 1.021 88 V HN 0.551 nan 8.190 nan 0.000 0.435 89 I N 4.487 125.244 120.570 0.311 0.000 2.330 89 I HA 0.521 4.691 4.170 -0.000 0.000 0.289 89 I C 0.537 176.870 176.117 0.360 0.000 1.001 89 I CA -0.237 61.248 61.300 0.309 0.000 1.193 89 I CB 1.180 39.341 38.000 0.268 0.000 1.345 89 I HN 0.397 nan 8.210 nan 0.000 0.461 90 R N 3.293 123.935 120.500 0.237 0.000 2.531 90 R HA 0.240 4.580 4.340 -0.000 0.000 0.273 90 R C 0.220 176.612 176.300 0.154 0.000 1.070 90 R CA -0.791 55.384 56.100 0.126 0.000 1.112 90 R CB 0.603 30.847 30.300 -0.093 0.000 1.049 90 R HN 0.565 nan 8.270 nan 0.000 0.508 91 H N 4.764 123.712 119.070 -0.204 0.000 3.001 91 H HA -0.007 4.549 4.556 -0.000 0.000 0.334 91 H C -1.515 173.685 175.328 -0.213 0.000 1.034 91 H CA -1.049 54.603 56.048 -0.660 0.000 1.420 91 H CB 1.306 30.537 29.762 -0.885 0.000 1.405 91 H HN 0.431 nan 8.280 nan 0.000 0.593 92 P HA -0.121 nan 4.420 nan 0.000 0.220 92 P C 0.055 177.384 177.300 0.050 0.000 1.148 92 P CA 1.339 64.370 63.100 -0.114 0.000 0.803 92 P CB 0.320 31.943 31.700 -0.128 0.000 0.782 93 N N -1.822 117.031 118.700 0.255 0.000 2.276 93 N HA 0.023 4.763 4.740 -0.000 0.000 0.212 93 N C 0.190 175.811 175.510 0.184 0.000 1.127 93 N CA -0.528 52.658 53.050 0.226 0.000 0.834 93 N CB -0.421 38.202 38.487 0.227 0.000 1.014 93 N HN 0.131 nan 8.380 nan 0.000 0.491 94 Y N 1.829 122.178 120.300 0.082 0.000 2.597 94 Y HA 0.110 4.660 4.550 -0.000 0.000 0.336 94 Y C 0.090 175.994 175.900 0.007 0.000 1.216 94 Y CA -0.258 57.847 58.100 0.008 0.000 1.463 94 Y CB 0.623 39.077 38.460 -0.010 0.000 1.303 94 Y HN -0.166 nan 8.280 nan 0.000 0.576 95 S N 3.836 119.099 115.700 -0.728 0.000 2.756 95 S HA 0.308 4.778 4.470 -0.000 0.000 0.303 95 S C 0.477 174.531 174.600 -0.910 0.000 1.135 95 S CA -0.179 57.644 58.200 -0.628 0.000 1.066 95 S CB 0.448 63.492 63.200 -0.260 0.000 1.008 95 S HN 0.900 nan 8.310 nan 0.000 0.482 96 S N 4.500 119.697 115.700 -0.838 0.000 2.383 96 S HA -0.144 4.326 4.470 -0.000 0.000 0.227 96 S C 1.559 176.035 174.600 -0.206 0.000 1.026 96 S CA 0.806 58.736 58.200 -0.451 0.000 0.981 96 S CB -0.807 62.326 63.200 -0.111 0.000 0.818 96 S HN 0.841 nan 8.310 nan 0.000 0.472 97 Y N 3.395 123.537 120.300 -0.264 0.000 2.200 97 Y HA 0.023 4.573 4.550 -0.000 0.000 0.290 97 Y C 1.688 177.435 175.900 -0.255 0.000 1.137 97 Y CA 1.635 59.606 58.100 -0.214 0.000 1.163 97 Y CB -0.493 37.871 38.460 -0.161 0.000 0.988 97 Y HN 0.230 nan 8.280 nan 0.000 0.518 98 N N 0.397 118.945 118.700 -0.254 0.000 2.422 98 N HA 0.049 4.789 4.740 -0.000 0.000 0.181 98 N C 0.376 175.664 175.510 -0.371 0.000 1.080 98 N CA 1.108 53.965 53.050 -0.321 0.000 0.893 98 N CB -0.178 38.217 38.487 -0.154 0.000 0.973 98 N HN 0.459 nan 8.380 nan 0.000 0.456 99 I N 0.196 120.558 120.570 -0.347 0.000 6.379 99 I HA -0.293 3.877 4.170 -0.000 0.000 0.126 99 I C -0.605 175.489 176.117 -0.039 0.000 1.821 99 I CA 0.278 61.439 61.300 -0.230 0.000 2.063 99 I CB -1.532 36.136 38.000 -0.554 0.000 3.472 99 I HN 0.033 nan 8.210 nan 0.000 0.177 100 D N 2.368 122.726 120.400 -0.070 0.000 2.168 100 D HA 0.319 4.959 4.640 -0.000 0.000 0.246 100 D C 0.611 176.973 176.300 0.103 0.000 1.050 100 D CA -0.005 54.009 54.000 0.024 0.000 0.857 100 D CB 0.622 41.403 40.800 -0.031 0.000 1.169 100 D HN 0.244 nan 8.370 nan 0.000 0.453 101 N N 2.821 121.603 118.700 0.138 0.000 2.756 101 N HA -0.210 4.530 4.740 -0.000 0.000 0.248 101 N C -0.974 174.559 175.510 0.038 0.000 1.062 101 N CA 0.355 53.433 53.050 0.047 0.000 0.696 101 N CB -0.989 37.427 38.487 -0.118 0.000 0.946 101 N HN 0.514 nan 8.380 nan 0.000 0.548 102 D N 1.184 121.653 120.400 0.115 0.000 2.671 102 D HA 0.381 5.021 4.640 -0.000 0.000 0.228 102 D C 0.112 176.333 176.300 -0.131 0.000 1.102 102 D CA 0.172 54.228 54.000 0.093 0.000 1.044 102 D CB -0.206 40.739 40.800 0.243 0.000 1.113 102 D HN 0.498 nan 8.370 nan 0.000 0.480 103 I N 1.491 121.889 120.570 -0.287 0.000 2.894 103 I HA 0.475 4.645 4.170 -0.000 0.000 0.302 103 I C -1.367 174.663 176.117 -0.144 0.000 1.188 103 I CA -0.951 60.181 61.300 -0.280 0.000 1.014 103 I CB 1.567 39.229 38.000 -0.563 0.000 1.242 103 I HN 0.142 nan 8.210 nan 0.000 0.430 104 M N 6.186 125.814 119.600 0.048 0.000 2.603 104 M HA 0.547 5.027 4.480 -0.000 0.000 0.275 104 M C -2.434 174.035 176.300 0.282 0.000 1.226 104 M CA -0.749 54.692 55.300 0.234 0.000 0.870 104 M CB 2.290 34.972 32.600 0.136 0.000 1.716 104 M HN 0.446 nan 8.290 nan 0.000 0.482 105 L N 2.684 124.112 121.223 0.342 0.000 2.346 105 L HA 0.713 5.053 4.340 -0.000 0.000 0.274 105 L C -1.229 175.860 176.870 0.364 0.000 1.007 105 L CA -0.817 54.212 54.840 0.314 0.000 0.818 105 L CB 2.278 44.433 42.059 0.161 0.000 1.284 105 L HN 0.697 nan 8.230 nan 0.000 0.424 106 I N 2.968 123.743 120.570 0.341 0.000 2.418 106 I HA 0.327 4.497 4.170 -0.000 0.000 0.287 106 I C -0.321 175.787 176.117 -0.015 0.000 1.008 106 I CA -0.621 60.776 61.300 0.162 0.000 1.104 106 I CB 1.858 39.904 38.000 0.077 0.000 1.264 106 I HN 0.456 nan 8.210 nan 0.000 0.438 107 K N 6.936 127.135 120.400 -0.336 0.000 2.258 107 K HA 0.487 4.807 4.320 -0.000 0.000 0.284 107 K C -0.767 175.575 176.600 -0.429 0.000 1.051 107 K CA -0.552 55.219 56.287 -0.860 0.000 0.923 107 K CB 0.869 32.756 32.500 -1.021 0.000 1.046 107 K HN 0.576 nan 8.250 nan 0.000 0.474 108 L N 3.893 124.885 121.223 -0.385 0.000 2.367 108 L HA 0.011 4.351 4.340 -0.000 0.000 0.275 108 L C 1.788 178.547 176.870 -0.185 0.000 1.129 108 L CA -0.212 54.507 54.840 -0.202 0.000 0.839 108 L CB 1.347 43.325 42.059 -0.134 0.000 1.133 108 L HN 0.878 nan 8.230 nan 0.000 0.453 109 S N 2.456 118.085 115.700 -0.120 0.000 2.400 109 S HA -0.098 4.372 4.470 -0.000 0.000 0.232 109 S C 0.631 175.186 174.600 -0.074 0.000 1.025 109 S CA 0.818 58.962 58.200 -0.093 0.000 0.993 109 S CB -0.004 63.159 63.200 -0.061 0.000 0.808 109 S HN 0.646 nan 8.310 nan 0.000 0.478 110 K N 1.979 122.343 120.400 -0.060 0.000 2.443 110 K HA 0.463 4.783 4.320 -0.000 0.000 0.252 110 K C -3.110 173.467 176.600 -0.039 0.000 0.933 110 K CA -2.557 53.706 56.287 -0.041 0.000 0.792 110 K CB 2.199 34.687 32.500 -0.020 0.000 1.185 110 K HN 0.091 nan 8.250 nan 0.000 0.425 111 P HA -0.058 nan 4.420 nan 0.000 0.266 111 P C -0.638 176.664 177.300 0.004 0.000 1.195 111 P CA -0.086 63.001 63.100 -0.020 0.000 0.768 111 P CB 0.664 32.359 31.700 -0.008 0.000 0.838 112 A N 3.391 126.222 122.820 0.019 0.000 2.445 112 A HA 0.288 4.608 4.320 -0.000 0.000 0.242 112 A C 0.444 178.053 177.584 0.041 0.000 1.075 112 A CA 0.124 52.185 52.037 0.040 0.000 0.777 112 A CB -0.449 18.587 19.000 0.060 0.000 1.013 112 A HN 0.509 nan 8.150 nan 0.000 0.493 113 T N 3.880 118.460 114.554 0.044 0.000 2.747 113 T HA 0.401 4.751 4.350 -0.000 0.000 0.301 113 T C 0.169 174.895 174.700 0.044 0.000 0.952 113 T CA -0.003 62.119 62.100 0.036 0.000 0.983 113 T CB -0.300 68.587 68.868 0.031 0.000 0.930 113 T HN 0.413 nan 8.240 nan 0.000 0.494 114 L N 5.146 126.390 121.223 0.036 0.000 2.416 114 L HA 0.409 4.749 4.340 -0.000 0.000 0.272 114 L C 0.714 177.586 176.870 0.004 0.000 1.161 114 L CA -0.282 54.579 54.840 0.034 0.000 0.845 114 L CB 0.037 42.117 42.059 0.035 0.000 1.119 114 L HN 0.820 nan 8.230 nan 0.000 0.464 115 N N -0.869 117.821 118.700 -0.017 0.000 3.517 115 N HA 0.161 4.901 4.740 -0.000 0.000 0.329 115 N C 0.249 175.657 175.510 -0.170 0.000 1.569 115 N CA -0.501 52.489 53.050 -0.099 0.000 0.852 115 N CB 0.420 38.833 38.487 -0.123 0.000 1.955 115 N HN 0.225 nan 8.380 nan 0.000 0.555 116 T N -1.083 113.245 114.554 -0.377 0.000 2.881 116 T HA -0.085 4.265 4.350 -0.000 0.000 0.270 116 T C 0.537 175.014 174.700 -0.371 0.000 1.068 116 T CA 1.642 63.475 62.100 -0.444 0.000 1.131 116 T CB -0.523 67.936 68.868 -0.681 0.000 0.871 116 T HN 0.455 nan 8.240 nan 0.000 0.479 117 Y N -0.076 120.156 120.300 -0.113 0.000 2.524 117 Y HA 0.427 4.977 4.550 -0.000 0.000 0.270 117 Y C 0.785 176.727 175.900 0.069 0.000 1.094 117 Y CA -0.876 57.169 58.100 -0.092 0.000 1.276 117 Y CB 0.257 38.561 38.460 -0.260 0.000 1.130 117 Y HN -0.072 nan 8.280 nan 0.000 0.536 118 V N 1.875 121.897 119.914 0.180 0.000 2.349 118 V HA 0.521 4.641 4.120 -0.000 0.000 0.284 118 V C -0.942 175.221 176.094 0.114 0.000 1.014 118 V CA -0.530 61.867 62.300 0.162 0.000 0.826 118 V CB 1.206 33.119 31.823 0.150 0.000 1.009 118 V HN 0.040 nan 8.190 nan 0.000 0.431 119 Q N 6.871 126.750 119.800 0.132 0.000 2.315 119 Q HA 0.558 4.898 4.340 -0.000 0.000 0.273 119 Q C -2.839 173.254 176.000 0.155 0.000 1.053 119 Q CA -1.614 54.259 55.803 0.117 0.000 0.817 119 Q CB 3.803 32.600 28.738 0.099 0.000 1.326 119 Q HN 0.414 nan 8.270 nan 0.000 0.423 120 P HA 0.079 nan 4.420 nan 0.000 0.273 120 P C -0.945 176.424 177.300 0.114 0.000 1.250 120 P CA -0.333 62.850 63.100 0.139 0.000 0.793 120 P CB 0.866 32.629 31.700 0.104 0.000 1.011 121 V N 0.005 119.961 119.914 0.070 0.000 2.628 121 V HA 0.618 4.738 4.120 -0.000 0.000 0.306 121 V C -0.261 175.817 176.094 -0.028 0.000 1.045 121 V CA -0.971 61.289 62.300 -0.067 0.000 0.905 121 V CB 1.348 32.987 31.823 -0.307 0.000 0.997 121 V HN 0.789 nan 8.190 nan 0.000 0.436 122 A N 6.478 129.275 122.820 -0.038 0.000 2.388 122 A HA 0.596 4.915 4.320 -0.000 0.000 0.257 122 A C -0.076 177.503 177.584 -0.008 0.000 1.095 122 A CA -0.349 51.680 52.037 -0.013 0.000 0.791 122 A CB 0.124 19.117 19.000 -0.012 0.000 1.029 122 A HN 0.924 nan 8.150 nan 0.000 0.489 123 L N 3.234 124.463 121.223 0.010 0.000 2.464 123 L HA 0.266 4.606 4.340 -0.000 0.000 0.264 123 L C -1.604 175.278 176.870 0.020 0.000 1.199 123 L CA -1.503 53.353 54.840 0.026 0.000 0.818 123 L CB 0.638 42.717 42.059 0.033 0.000 1.102 123 L HN 0.556 nan 8.230 nan 0.000 0.473 124 P HA 0.089 nan 4.420 nan 0.000 0.276 124 P C -0.584 176.724 177.300 0.012 0.000 1.230 124 P CA -0.347 62.763 63.100 0.017 0.000 0.776 124 P CB 0.898 32.615 31.700 0.027 0.000 0.888 128 c N 2.334 120.903 118.600 -0.053 0.000 2.514 128 c HA 0.822 5.392 4.570 -0.000 0.000 0.392 128 c C 1.332 175.357 174.090 -0.110 0.000 1.294 128 c CA 0.179 56.460 56.329 -0.080 0.000 1.957 128 c CB -0.327 42.135 42.510 -0.080 0.000 2.541 128 c HN 1.057 nan 8.230 nan 0.000 0.569 129 A N 5.612 128.336 122.820 -0.160 0.000 2.401 129 A HA 0.608 4.928 4.320 -0.000 0.000 0.259 129 A C -1.998 175.469 177.584 -0.194 0.000 1.103 129 A CA -0.692 51.243 52.037 -0.171 0.000 0.789 129 A CB -0.189 18.695 19.000 -0.194 0.000 1.035 129 A HN 0.745 nan 8.150 nan 0.000 0.491 133 G N 0.374 109.136 108.800 -0.063 0.000 2.279 133 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.223 133 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.223 133 G C 0.569 175.434 174.900 -0.058 0.000 1.015 133 G CA 0.543 45.612 45.100 -0.052 0.000 0.621 133 G HN 1.837 nan 8.290 nan 0.000 0.506 134 T N 2.540 117.049 114.554 -0.076 0.000 2.871 134 T HA 0.389 4.739 4.350 -0.000 0.000 0.296 134 T C 0.456 175.115 174.700 -0.069 0.000 0.998 134 T CA 0.827 62.882 62.100 -0.075 0.000 1.162 134 T CB 1.034 69.839 68.868 -0.105 0.000 0.947 134 T HN 0.467 nan 8.240 nan 0.000 0.536 135 M N 4.481 124.055 119.600 -0.043 0.000 2.185 135 M HA 0.388 4.868 4.480 -0.000 0.000 0.357 135 M C -0.820 175.465 176.300 -0.026 0.000 1.260 135 M CA -0.168 55.117 55.300 -0.026 0.000 1.124 135 M CB -0.310 32.291 32.600 0.001 0.000 1.600 135 M HN 0.752 nan 8.290 nan 0.000 0.467 136 c N 1.466 120.051 118.600 -0.025 0.000 3.161 136 c HA 0.877 5.447 4.570 -0.000 0.000 0.330 136 c C -0.374 173.716 174.090 0.001 0.000 1.396 136 c CA -0.768 55.547 56.329 -0.023 0.000 1.536 136 c CB 2.423 44.902 42.510 -0.052 0.000 1.978 136 c HN 0.824 nan 8.230 nan 0.000 0.454 137 T N 0.779 115.334 114.554 0.003 0.000 2.841 137 T HA 0.651 5.001 4.350 -0.000 0.000 0.283 137 T C -1.021 173.672 174.700 -0.012 0.000 1.000 137 T CA -0.346 61.763 62.100 0.015 0.000 0.977 137 T CB 1.649 70.545 68.868 0.045 0.000 0.979 137 T HN 0.683 nan 8.240 nan 0.000 0.446 138 V N 2.802 122.697 119.914 -0.032 0.000 2.823 138 V HA 0.927 5.047 4.120 -0.000 0.000 0.312 138 V C -1.040 175.009 176.094 -0.076 0.000 1.072 138 V CA -0.390 61.890 62.300 -0.033 0.000 0.937 138 V CB 2.126 33.932 31.823 -0.027 0.000 1.013 138 V HN 1.138 nan 8.190 nan 0.000 0.430 139 S N 3.537 119.183 115.700 -0.090 0.000 2.579 139 S HA 1.041 5.511 4.470 -0.000 0.000 0.272 139 S C -0.382 174.073 174.600 -0.242 0.000 1.141 139 S CA -0.165 57.909 58.200 -0.210 0.000 0.843 139 S CB 1.726 64.769 63.200 -0.261 0.000 1.122 139 S HN 2.081 nan 8.310 nan 0.000 0.468 140 G N -0.358 108.205 108.800 -0.395 0.000 2.322 140 G HA2 0.408 4.368 3.960 -0.000 0.000 0.295 140 G HA3 0.408 4.368 3.960 -0.000 0.000 0.295 140 G C -1.573 173.065 174.900 -0.438 0.000 1.369 140 G CA -0.781 44.097 45.100 -0.369 0.000 0.821 140 G HN 0.647 nan 8.290 nan 0.000 0.536 141 W N 1.315 122.522 121.300 -0.154 0.000 2.862 141 W HA 0.425 5.085 4.660 -0.000 0.000 0.426 141 W C 0.934 177.377 176.519 -0.128 0.000 0.950 141 W CA -0.204 56.986 57.345 -0.258 0.000 2.150 141 W CB 0.915 30.022 29.460 -0.589 0.000 1.161 141 W HN 0.804 nan 8.180 nan 0.000 0.696 142 G N 1.094 109.982 108.800 0.147 0.000 2.563 142 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.283 142 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.283 142 G C -0.044 174.916 174.900 0.099 0.000 1.309 142 G CA -0.467 44.730 45.100 0.160 0.000 1.022 142 G HN -0.034 nan 8.290 nan 0.000 0.501 143 N N -0.678 118.080 118.700 0.096 0.000 2.357 143 N HA 0.006 4.746 4.740 -0.000 0.000 0.257 143 N C 1.512 177.051 175.510 0.048 0.000 1.250 143 N CA 0.797 53.888 53.050 0.068 0.000 0.862 143 N CB 0.972 39.500 38.487 0.069 0.000 1.066 143 N HN 0.467 nan 8.380 nan 0.000 0.468 144 T N 0.799 115.374 114.554 0.035 0.000 3.040 144 T HA 0.211 4.561 4.350 -0.000 0.000 0.250 144 T C 0.967 175.683 174.700 0.025 0.000 1.058 144 T CA -0.231 61.882 62.100 0.022 0.000 0.988 144 T CB -0.245 68.630 68.868 0.012 0.000 0.993 144 T HN 0.600 nan 8.240 nan 0.000 0.519 148 S N 2.252 117.961 115.700 0.014 0.000 2.515 148 S HA -0.031 4.439 4.470 -0.000 0.000 0.231 148 S C 1.714 176.323 174.600 0.014 0.000 0.987 148 S CA 1.373 59.581 58.200 0.014 0.000 0.936 148 S CB -0.643 62.564 63.200 0.012 0.000 0.766 148 S HN 1.077 nan 8.310 nan 0.000 0.528 149 T N -0.309 114.254 114.554 0.015 0.000 3.021 149 T HA 0.437 4.787 4.350 -0.000 0.000 0.245 149 T C 0.848 175.559 174.700 0.018 0.000 1.028 149 T CA 0.318 62.428 62.100 0.016 0.000 1.139 149 T CB -0.542 68.336 68.868 0.017 0.000 0.884 149 T HN 0.454 nan 8.240 nan 0.000 0.457 150 A N 2.275 125.105 122.820 0.017 0.000 2.396 150 A HA 0.431 4.751 4.320 -0.000 0.000 0.279 150 A C -0.242 177.349 177.584 0.013 0.000 1.165 150 A CA -0.402 51.644 52.037 0.015 0.000 0.824 150 A CB -0.293 18.714 19.000 0.011 0.000 1.100 150 A HN 0.432 nan 8.150 nan 0.000 0.516 151 D N 2.546 122.953 120.400 0.013 0.000 2.339 151 D HA 0.221 4.861 4.640 -0.000 0.000 0.241 151 D C 1.459 177.767 176.300 0.014 0.000 1.183 151 D CA 0.609 54.617 54.000 0.015 0.000 0.859 151 D CB 0.915 41.725 40.800 0.017 0.000 1.067 151 D HN 0.456 nan 8.370 nan 0.000 0.484 152 S N 3.252 118.968 115.700 0.027 0.000 2.507 152 S HA -0.128 4.342 4.470 -0.000 0.000 0.235 152 S C 1.288 175.963 174.600 0.126 0.000 0.988 152 S CA 0.318 58.548 58.200 0.050 0.000 0.944 152 S CB -0.100 63.134 63.200 0.056 0.000 0.762 152 S HN 0.448 nan 8.310 nan 0.000 0.526 153 N N 1.654 120.401 118.700 0.078 0.000 2.409 153 N HA 0.070 4.810 4.740 -0.000 0.000 0.179 153 N C -0.078 175.519 175.510 0.145 0.000 1.032 153 N CA 0.697 53.783 53.050 0.059 0.000 0.898 153 N CB -0.040 38.436 38.487 -0.018 0.000 0.971 153 N HN 0.591 nan 8.380 nan 0.000 0.441 154 K N 1.200 121.637 120.400 0.061 0.000 2.234 154 K HA 0.184 4.504 4.320 -0.000 0.000 0.277 154 K C -0.450 176.000 176.600 -0.251 0.000 1.038 154 K CA -0.846 55.366 56.287 -0.125 0.000 0.888 154 K CB 1.659 34.107 32.500 -0.087 0.000 1.091 154 K HN -0.112 nan 8.250 nan 0.000 0.467 155 L N 3.767 124.658 121.223 -0.552 0.000 2.640 155 L HA -0.140 4.200 4.340 -0.000 0.000 0.280 155 L C -0.310 176.271 176.870 -0.481 0.000 1.229 155 L CA 1.199 55.533 54.840 -0.844 0.000 0.919 155 L CB 0.112 41.678 42.059 -0.821 0.000 1.168 155 L HN 0.501 nan 8.230 nan 0.000 0.496 156 Q N 4.418 123.932 119.800 -0.477 0.000 2.245 156 Q HA 0.413 4.753 4.340 -0.000 0.000 0.256 156 Q C -0.785 174.968 176.000 -0.413 0.000 0.942 156 Q CA -0.360 55.234 55.803 -0.348 0.000 0.896 156 Q CB 1.877 30.467 28.738 -0.247 0.000 1.272 156 Q HN 0.701 nan 8.270 nan 0.000 0.442 157 c N 1.941 120.196 118.600 -0.575 0.000 2.614 157 c HA 0.828 5.398 4.570 -0.000 0.000 0.320 157 c C -0.733 172.902 174.090 -0.758 0.000 1.200 157 c CA -0.563 55.358 56.329 -0.680 0.000 1.700 157 c CB 1.547 43.539 42.510 -0.862 0.000 2.275 157 c HN 0.798 nan 8.230 nan 0.000 0.492 158 L N 2.912 123.924 121.223 -0.352 0.000 2.549 158 L HA 0.467 4.807 4.340 -0.000 0.000 0.259 158 L C -1.213 175.695 176.870 0.063 0.000 0.934 158 L CA -0.048 54.741 54.840 -0.085 0.000 0.865 158 L CB 1.556 43.601 42.059 -0.024 0.000 1.352 158 L HN 0.774 nan 8.230 nan 0.000 0.410 159 N N 5.399 124.212 118.700 0.188 0.000 2.422 159 N HA 0.746 5.486 4.740 -0.000 0.000 0.266 159 N C -1.024 174.596 175.510 0.184 0.000 1.007 159 N CA -0.417 52.732 53.050 0.166 0.000 0.941 159 N CB 1.112 39.711 38.487 0.186 0.000 1.115 159 N HN 0.602 nan 8.380 nan 0.000 0.492 160 I N -0.870 119.744 120.570 0.073 0.000 2.647 160 I HA 0.697 4.867 4.170 -0.000 0.000 0.295 160 I C -2.828 173.224 176.117 -0.109 0.000 1.078 160 I CA -2.627 58.654 61.300 -0.030 0.000 1.048 160 I CB 2.866 40.828 38.000 -0.063 0.000 1.239 160 I HN 0.266 nan 8.210 nan 0.000 0.421 161 P HA 0.417 nan 4.420 nan 0.000 0.286 161 P C -0.564 176.654 177.300 -0.136 0.000 1.261 161 P CA -0.352 62.657 63.100 -0.153 0.000 0.821 161 P CB 1.929 33.526 31.700 -0.172 0.000 1.013 162 I N 2.936 123.449 120.570 -0.095 0.000 2.496 162 I HA 0.119 4.289 4.170 -0.000 0.000 0.285 162 I C 0.911 177.003 176.117 -0.041 0.000 1.080 162 I CA -0.322 60.945 61.300 -0.055 0.000 1.404 162 I CB 0.227 38.124 38.000 -0.171 0.000 1.403 162 I HN 0.138 nan 8.210 nan 0.000 0.539 163 L N 5.272 126.505 121.223 0.017 0.000 2.399 163 L HA 0.309 4.649 4.340 -0.000 0.000 0.265 163 L C 0.729 177.617 176.870 0.029 0.000 1.089 163 L CA -0.577 54.264 54.840 0.001 0.000 0.802 163 L CB 1.382 43.440 42.059 -0.002 0.000 1.180 163 L HN 0.673 nan 8.230 nan 0.000 0.454 164 S N -0.118 115.592 115.700 0.016 0.000 2.579 164 S HA -0.047 4.423 4.470 -0.000 0.000 0.275 164 S C 0.761 175.407 174.600 0.077 0.000 1.345 164 S CA -0.282 57.946 58.200 0.047 0.000 1.031 164 S CB 0.398 63.616 63.200 0.030 0.000 0.892 164 S HN 0.599 nan 8.310 nan 0.000 0.529 165 Y N 2.316 122.627 120.300 0.018 0.000 2.333 165 Y HA -0.098 4.452 4.550 -0.000 0.000 0.290 165 Y C 2.572 178.487 175.900 0.024 0.000 1.144 165 Y CA 1.838 59.958 58.100 0.033 0.000 1.228 165 Y CB -0.706 37.771 38.460 0.028 0.000 0.985 165 Y HN 0.794 nan 8.280 nan 0.000 0.542 166 S N -0.160 115.512 115.700 -0.047 0.000 2.348 166 S HA -0.192 4.278 4.470 -0.000 0.000 0.221 166 S C 1.768 176.264 174.600 -0.173 0.000 1.033 166 S CA 1.795 59.926 58.200 -0.115 0.000 1.010 166 S CB -0.485 62.718 63.200 0.004 0.000 0.891 166 S HN 0.619 nan 8.310 nan 0.000 0.442 167 D N 0.359 120.692 120.400 -0.110 0.000 2.178 167 D HA -0.063 4.577 4.640 -0.000 0.000 0.202 167 D C 2.121 178.331 176.300 -0.150 0.000 0.974 167 D CA 0.835 54.769 54.000 -0.110 0.000 0.841 167 D CB -0.625 40.133 40.800 -0.070 0.000 0.953 167 D HN 0.435 nan 8.370 nan 0.000 0.478 168 c N 1.101 119.608 118.600 -0.156 0.000 2.462 168 c HA -0.081 4.489 4.570 -0.000 0.000 0.278 168 c C 2.427 176.405 174.090 -0.188 0.000 1.253 168 c CA 0.837 57.088 56.329 -0.131 0.000 1.713 168 c CB -1.228 41.248 42.510 -0.056 0.000 2.049 168 c HN 0.353 nan 8.230 nan 0.000 0.477 169 N N 0.343 118.804 118.700 -0.398 0.000 2.223 169 N HA -0.170 4.570 4.740 -0.000 0.000 0.185 169 N C 1.685 177.081 175.510 -0.189 0.000 1.016 169 N CA 1.115 53.958 53.050 -0.345 0.000 0.863 169 N CB -0.683 37.436 38.487 -0.612 0.000 0.983 169 N HN 0.687 nan 8.380 nan 0.000 0.429 170 N N 0.109 118.692 118.700 -0.195 0.000 2.244 170 N HA -0.051 4.689 4.740 -0.000 0.000 0.183 170 N C 1.292 176.694 175.510 -0.180 0.000 1.016 170 N CA 0.770 53.734 53.050 -0.144 0.000 0.866 170 N CB 0.115 38.529 38.487 -0.122 0.000 0.980 170 N HN 0.134 nan 8.380 nan 0.000 0.430 171 S N -0.499 115.033 115.700 -0.280 0.000 2.387 171 S HA -0.057 4.413 4.470 -0.000 0.000 0.226 171 S C -0.196 173.966 174.600 -0.729 0.000 1.026 171 S CA 0.928 58.805 58.200 -0.537 0.000 0.972 171 S CB -0.021 62.745 63.200 -0.725 0.000 0.814 171 S HN 0.376 nan 8.310 nan 0.000 0.477 172 Y N 0.436 120.661 120.300 -0.126 0.000 2.584 172 Y HA 0.387 4.937 4.550 -0.000 0.000 0.358 172 Y C -2.970 172.913 175.900 -0.029 0.000 1.028 172 Y CA -3.338 54.710 58.100 -0.087 0.000 1.148 172 Y CB -0.064 38.348 38.460 -0.081 0.000 1.126 172 Y HN -0.013 nan 8.280 nan 0.000 0.658 173 P HA 0.015 nan 4.420 nan 0.000 0.255 173 P C 1.064 178.413 177.300 0.081 0.000 1.173 173 P CA 1.944 65.076 63.100 0.052 0.000 0.780 173 P CB 0.311 32.033 31.700 0.038 0.000 0.758 174 G N 3.550 112.397 108.800 0.077 0.000 2.184 174 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.264 174 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.264 174 G C 0.866 175.823 174.900 0.095 0.000 0.975 174 G CA 0.153 45.305 45.100 0.087 0.000 0.642 174 G HN 0.417 nan 8.290 nan 0.000 0.536 175 M N -0.075 119.601 119.600 0.125 0.000 2.510 175 M HA 0.332 4.812 4.480 -0.000 0.000 0.256 175 M C 0.833 177.244 176.300 0.185 0.000 1.132 175 M CA 0.510 55.885 55.300 0.125 0.000 1.105 175 M CB -0.222 32.483 32.600 0.176 0.000 1.375 175 M HN 0.142 nan 8.290 nan 0.000 0.477 176 I N 2.276 122.965 120.570 0.198 0.000 2.337 176 I HA 0.151 4.321 4.170 -0.000 0.000 0.291 176 I C 1.075 177.336 176.117 0.239 0.000 1.046 176 I CA -0.096 61.341 61.300 0.229 0.000 1.324 176 I CB -0.032 38.091 38.000 0.204 0.000 1.409 176 I HN 0.172 nan 8.210 nan 0.000 0.494 177 T N 2.362 117.030 114.554 0.191 0.000 2.893 177 T HA 0.334 4.684 4.350 -0.000 0.000 0.279 177 T C 1.066 175.838 174.700 0.120 0.000 0.991 177 T CA -0.668 61.512 62.100 0.133 0.000 0.950 177 T CB 1.156 70.078 68.868 0.089 0.000 1.223 177 T HN 0.436 nan 8.240 nan 0.000 0.585 178 N N 0.256 118.984 118.700 0.046 0.000 2.396 178 N HA 0.021 4.761 4.740 -0.000 0.000 0.180 178 N C 1.673 177.190 175.510 0.012 0.000 1.028 178 N CA 0.963 54.013 53.050 -0.000 0.000 0.893 178 N CB -0.496 37.952 38.487 -0.064 0.000 0.967 178 N HN 0.791 nan 8.380 nan 0.000 0.440 179 A N 0.179 123.025 122.820 0.043 0.000 2.259 179 A HA 0.210 4.530 4.320 -0.000 0.000 0.208 179 A C 0.679 178.393 177.584 0.217 0.000 1.201 179 A CA 0.230 52.333 52.037 0.110 0.000 0.824 179 A CB -0.136 18.987 19.000 0.204 0.000 0.838 179 A HN 0.141 nan 8.150 nan 0.000 0.485 180 M N -0.898 118.821 119.600 0.198 0.000 2.619 180 M HA 0.700 5.180 4.480 -0.000 0.000 0.297 180 M C -0.933 175.540 176.300 0.287 0.000 1.229 180 M CA -0.806 54.606 55.300 0.187 0.000 0.860 180 M CB 2.373 35.061 32.600 0.146 0.000 1.741 180 M HN 0.317 nan 8.290 nan 0.000 0.462 181 F N -1.189 118.827 119.950 0.110 0.000 2.654 181 F HA 0.822 5.349 4.527 -0.000 0.000 0.308 181 F C -1.653 174.203 175.800 0.094 0.000 1.108 181 F CA -1.217 56.846 58.000 0.104 0.000 0.957 181 F CB 0.782 39.837 39.000 0.093 0.000 1.309 181 F HN 0.553 nan 8.300 nan 0.000 0.446 182 c N 2.123 120.905 118.600 0.304 0.000 2.365 182 c HA 0.960 5.530 4.570 -0.000 0.000 0.349 182 c C -0.001 174.277 174.090 0.314 0.000 1.191 182 c CA 0.032 56.462 56.329 0.167 0.000 2.114 182 c CB 0.839 43.392 42.510 0.072 0.000 2.367 182 c HN 1.112 nan 8.230 nan 0.000 0.530 183 A N 1.997 124.962 122.820 0.241 0.000 2.550 183 A HA 0.600 4.920 4.320 -0.000 0.000 0.282 183 A C -1.530 176.083 177.584 0.047 0.000 1.071 183 A CA -0.382 51.726 52.037 0.119 0.000 0.838 183 A CB 0.159 19.177 19.000 0.031 0.000 1.361 183 A HN 0.762 nan 8.150 nan 0.000 0.408 184 Y N 2.619 122.940 120.300 0.035 0.000 2.327 184 Y HA 0.338 4.888 4.550 -0.000 0.000 0.336 184 Y C 1.363 177.266 175.900 0.005 0.000 1.035 184 Y CA -0.507 57.604 58.100 0.019 0.000 1.165 184 Y CB 1.187 39.659 38.460 0.020 0.000 1.181 184 Y HN 0.635 nan 8.280 nan 0.000 0.494 185 L N 1.717 122.996 121.223 0.094 0.000 2.265 185 L HA -0.155 4.185 4.340 -0.000 0.000 0.215 185 L C 1.185 178.090 176.870 0.058 0.000 1.117 185 L CA 1.131 55.994 54.840 0.039 0.000 0.782 185 L CB -0.171 41.887 42.059 -0.001 0.000 0.914 185 L HN 0.693 nan 8.230 nan 0.000 0.441 186 E N 0.292 120.554 120.200 0.104 0.000 2.358 186 E HA 0.131 4.481 4.350 -0.000 0.000 0.195 186 E C 0.908 177.547 176.600 0.065 0.000 1.010 186 E CA 0.536 56.978 56.400 0.071 0.000 0.856 186 E CB -0.061 29.678 29.700 0.065 0.000 0.795 186 E HN 0.370 nan 8.360 nan 0.000 0.504 187 G N 1.748 110.612 108.800 0.107 0.000 3.295 187 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.686 187 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.686 187 G C -0.922 174.014 174.900 0.059 0.000 0.958 187 G CA -0.376 44.778 45.100 0.090 0.000 0.787 187 G HN 0.146 nan 8.290 nan 0.000 0.523 188 K N 0.601 121.035 120.400 0.056 0.000 7.219 188 K HA -0.032 4.288 4.320 -0.000 0.000 0.683 188 K C -0.322 176.390 176.600 0.186 0.000 2.548 188 K CA 1.565 57.911 56.287 0.098 0.000 1.868 188 K CB -0.072 32.468 32.500 0.067 0.000 1.932 188 K HN 1.079 nan 8.250 nan 0.000 0.297 189 D N -0.371 120.112 120.400 0.137 0.000 2.764 189 D HA 0.229 4.869 4.640 -0.000 0.000 0.293 189 D C -1.251 175.114 176.300 0.109 0.000 1.287 189 D CA 0.065 54.149 54.000 0.140 0.000 0.768 189 D CB 1.308 42.176 40.800 0.113 0.000 1.288 189 D HN 0.367 nan 8.370 nan 0.000 0.426 190 S N -0.409 115.364 115.700 0.121 0.000 2.646 190 S HA 0.767 5.237 4.470 -0.000 0.000 0.276 190 S C 0.032 174.672 174.600 0.066 0.000 1.222 190 S CA -0.499 57.759 58.200 0.098 0.000 1.014 190 S CB 1.531 64.820 63.200 0.148 0.000 0.991 190 S HN 0.644 nan 8.310 nan 0.000 0.533 191 c N 0.547 119.189 118.600 0.069 0.000 3.321 191 c HA 0.557 5.127 4.570 -0.000 0.000 0.363 191 c C -1.090 173.058 174.090 0.096 0.000 1.705 191 c CA -0.523 55.850 56.329 0.074 0.000 1.298 191 c CB 1.149 43.700 42.510 0.070 0.000 2.086 191 c HN 1.003 nan 8.230 nan 0.000 0.438 192 Q N 0.701 120.562 119.800 0.102 0.000 2.262 192 Q HA 0.408 4.748 4.340 -0.000 0.000 0.298 192 Q C 0.880 176.975 176.000 0.159 0.000 1.083 192 Q CA 2.007 57.887 55.803 0.128 0.000 0.962 192 Q CB 0.088 28.895 28.738 0.114 0.000 1.104 192 Q HN 1.392 nan 8.270 nan 0.000 0.376 193 G N 2.676 111.590 108.800 0.189 0.000 2.201 193 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.212 193 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.212 193 G C 0.416 175.489 174.900 0.289 0.000 0.994 193 G CA 0.076 45.333 45.100 0.261 0.000 0.644 193 G HN 0.603 nan 8.290 nan 0.000 0.508 194 D N 0.733 121.246 120.400 0.187 0.000 2.366 194 D HA 0.219 4.859 4.640 -0.000 0.000 0.205 194 D C 1.432 177.801 176.300 0.114 0.000 1.022 194 D CA 0.606 54.695 54.000 0.149 0.000 0.868 194 D CB 0.202 41.065 40.800 0.106 0.000 0.953 194 D HN 0.307 nan 8.370 nan 0.000 0.514 195 S N -0.502 115.267 115.700 0.115 0.000 2.553 195 S HA 0.221 4.691 4.470 -0.000 0.000 0.293 195 S C 1.591 176.179 174.600 -0.020 0.000 1.296 195 S CA 1.098 59.349 58.200 0.085 0.000 1.046 195 S CB 0.675 63.975 63.200 0.168 0.000 0.810 195 S HN 0.499 nan 8.310 nan 0.000 0.505 196 G N 1.917 110.696 108.800 -0.036 0.000 2.304 196 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.252 196 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.252 196 G C 0.517 175.436 174.900 0.031 0.000 1.014 196 G CA 0.279 45.353 45.100 -0.044 0.000 0.619 196 G HN 1.180 nan 8.290 nan 0.000 0.525 197 G N 1.131 109.968 108.800 0.061 0.000 2.684 197 G HA2 0.515 4.475 3.960 -0.000 0.000 0.255 197 G HA3 0.515 4.475 3.960 -0.000 0.000 0.255 197 G C -1.745 173.223 174.900 0.113 0.000 1.219 197 G CA 0.065 45.216 45.100 0.086 0.000 0.901 197 G HN 0.455 nan 8.290 nan 0.000 0.548 198 P HA 0.359 nan 4.420 nan 0.000 0.286 198 P C -0.924 176.431 177.300 0.092 0.000 1.261 198 P CA -0.462 62.721 63.100 0.139 0.000 0.821 198 P CB 2.016 33.863 31.700 0.245 0.000 1.013 199 V N 3.513 123.467 119.914 0.066 0.000 2.357 199 V HA 0.178 4.298 4.120 -0.000 0.000 0.281 199 V C 0.090 176.196 176.094 0.020 0.000 1.015 199 V CA -0.630 61.666 62.300 -0.007 0.000 0.827 199 V CB 1.769 33.547 31.823 -0.076 0.000 1.018 199 V HN 0.269 nan 8.190 nan 0.000 0.432 200 V N 4.082 123.998 119.914 0.005 0.000 2.370 200 V HA 0.382 4.502 4.120 -0.000 0.000 0.283 200 V C -0.112 175.970 176.094 -0.021 0.000 1.023 200 V CA -0.346 61.941 62.300 -0.023 0.000 0.857 200 V CB 1.523 33.313 31.823 -0.055 0.000 0.985 200 V HN 0.939 nan 8.190 nan 0.000 0.443 201 c N 4.181 122.762 118.600 -0.032 0.000 2.293 201 c HA 0.431 5.001 4.570 -0.000 0.000 0.323 201 c C 0.787 174.856 174.090 -0.035 0.000 1.240 201 c CA -1.141 55.164 56.329 -0.039 0.000 1.497 201 c CB -0.760 41.711 42.510 -0.066 0.000 2.171 201 c HN 1.071 nan 8.230 nan 0.000 0.465 202 N N 2.114 120.800 118.700 -0.023 0.000 2.696 202 N HA -0.169 4.571 4.740 -0.000 0.000 0.256 202 N C 1.053 176.550 175.510 -0.022 0.000 1.031 202 N CA 0.686 53.724 53.050 -0.019 0.000 0.730 202 N CB -0.840 37.634 38.487 -0.022 0.000 0.894 202 N HN 1.427 nan 8.380 nan 0.000 0.544 203 G N -1.086 107.700 108.800 -0.025 0.000 2.189 203 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.267 203 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.267 203 G C 0.018 174.886 174.900 -0.054 0.000 0.975 203 G CA 1.164 46.243 45.100 -0.036 0.000 0.644 203 G HN 0.622 nan 8.290 nan 0.000 0.537 210 Q N 1.731 121.571 119.800 0.067 0.000 2.163 210 Q HA 0.442 4.782 4.340 -0.000 0.000 0.198 210 Q C 0.719 176.903 176.000 0.306 0.000 0.954 210 Q CA 1.151 57.019 55.803 0.109 0.000 0.851 210 Q CB 0.777 29.512 28.738 -0.006 0.000 0.928 210 Q HN 0.769 nan 8.270 nan 0.000 0.459 211 G N -1.067 107.924 108.800 0.318 0.000 2.708 211 G HA2 0.536 4.496 3.960 -0.000 0.000 0.289 211 G HA3 0.536 4.496 3.960 -0.000 0.000 0.289 211 G C -1.629 173.396 174.900 0.208 0.000 1.416 211 G CA -0.426 44.884 45.100 0.349 0.000 0.829 211 G HN -0.079 nan 8.290 nan 0.000 0.480 212 V N 0.483 120.511 119.914 0.191 0.000 2.531 212 V HA 0.355 4.475 4.120 -0.000 0.000 0.301 212 V C 0.259 176.463 176.094 0.183 0.000 1.034 212 V CA -0.720 61.674 62.300 0.156 0.000 0.865 212 V CB 1.648 33.526 31.823 0.090 0.000 0.995 212 V HN 0.642 nan 8.190 nan 0.000 0.424 213 V N 4.109 124.148 119.914 0.210 0.000 2.539 213 V HA 0.066 4.186 4.120 -0.000 0.000 0.300 213 V C 1.067 177.168 176.094 0.013 0.000 1.019 213 V CA 1.356 63.713 62.300 0.096 0.000 1.160 213 V CB 0.710 32.611 31.823 0.131 0.000 0.901 213 V HN 1.083 nan 8.190 nan 0.000 0.481 214 S N 4.810 120.424 115.700 -0.144 0.000 3.393 214 S HA 0.387 4.857 4.470 -0.000 0.000 0.209 214 S C -0.037 174.645 174.600 0.137 0.000 0.897 214 S CA 0.087 58.350 58.200 0.106 0.000 0.825 214 S CB 0.542 63.800 63.200 0.098 0.000 0.898 214 S HN 0.891 nan 8.310 nan 0.000 0.615 215 W N 0.150 121.285 121.300 -0.275 0.000 2.962 215 W HA 0.641 5.301 4.660 -0.000 0.000 0.405 215 W C -0.499 175.840 176.519 -0.301 0.000 1.121 215 W CA -0.389 56.802 57.345 -0.256 0.000 1.164 215 W CB 0.342 29.649 29.460 -0.254 0.000 1.489 215 W HN 0.727 nan 8.180 nan 0.000 0.599 216 G N -0.341 108.508 108.800 0.083 0.000 2.340 216 G HA2 0.394 4.354 3.960 -0.000 0.000 0.298 216 G HA3 0.394 4.354 3.960 -0.000 0.000 0.298 216 G C -2.321 172.805 174.900 0.376 0.000 1.498 216 G CA -0.967 44.044 45.100 -0.147 0.000 0.847 216 G HN 0.461 nan 8.290 nan 0.000 0.594 220 c N 0.546 119.205 118.600 0.099 0.000 3.246 220 c HA 0.795 5.365 4.570 -0.000 0.000 0.204 220 c C -0.206 173.931 174.090 0.078 0.000 1.879 220 c CA -0.448 55.931 56.329 0.083 0.000 1.318 220 c CB -1.104 41.449 42.510 0.071 0.000 2.288 220 c HN 0.680 nan 8.230 nan 0.000 0.530 221 E N 0.472 120.718 120.200 0.077 0.000 3.086 221 E HA 0.099 4.449 4.350 -0.000 0.000 0.312 221 E C -3.005 173.628 176.600 0.054 0.000 1.147 221 E CA -0.864 55.576 56.400 0.067 0.000 0.914 221 E CB 1.117 30.867 29.700 0.084 0.000 1.154 221 E HN 0.005 nan 8.360 nan 0.000 0.475 222 P HA 0.097 nan 4.420 nan 0.000 0.265 222 P C 0.686 177.987 177.300 0.001 0.000 1.193 222 P CA 1.321 64.436 63.100 0.025 0.000 0.765 222 P CB 0.510 32.221 31.700 0.020 0.000 0.823 223 G N 2.722 111.506 108.800 -0.026 0.000 2.179 223 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.260 223 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.260 223 G C 0.091 174.886 174.900 -0.176 0.000 0.977 223 G CA -0.113 44.934 45.100 -0.089 0.000 0.641 223 G HN 0.618 nan 8.290 nan 0.000 0.533 224 N N 1.727 120.369 118.700 -0.096 0.000 2.841 224 N HA 0.433 5.173 4.740 -0.000 0.000 0.257 224 N C -2.630 172.897 175.510 0.027 0.000 1.396 224 N CA -1.152 51.843 53.050 -0.093 0.000 0.823 224 N CB 2.318 40.862 38.487 0.095 0.000 1.162 224 N HN 0.251 nan 8.380 nan 0.000 0.503 225 P HA 0.168 nan 4.420 nan 0.000 0.276 225 P C 0.319 177.626 177.300 0.011 0.000 1.252 225 P CA -0.185 62.935 63.100 0.032 0.000 0.802 225 P CB 0.825 32.527 31.700 0.002 0.000 1.035 226 G N -0.092 108.694 108.800 -0.023 0.000 2.483 226 G HA2 0.421 4.381 3.960 -0.000 0.000 0.248 226 G HA3 0.421 4.381 3.960 -0.000 0.000 0.248 226 G C -0.534 174.064 174.900 -0.503 0.000 1.248 226 G CA -0.382 44.556 45.100 -0.270 0.000 0.838 226 G HN 0.337 nan 8.290 nan 0.000 0.566 227 V N 1.968 121.274 119.914 -1.015 0.000 2.435 227 V HA 0.458 4.578 4.120 -0.000 0.000 0.290 227 V C -0.897 174.473 176.094 -1.207 0.000 1.030 227 V CA -0.664 61.001 62.300 -1.059 0.000 0.881 227 V CB 0.928 31.750 31.823 -1.668 0.000 0.983 227 V HN 0.627 nan 8.190 nan 0.000 0.445 228 Y N 1.562 121.448 120.300 -0.690 0.000 2.485 228 Y HA 0.733 5.283 4.550 -0.000 0.000 0.345 228 Y C 0.532 176.150 175.900 -0.470 0.000 0.998 228 Y CA -0.827 56.889 58.100 -0.641 0.000 1.059 228 Y CB 1.755 39.596 38.460 -1.031 0.000 1.234 228 Y HN 0.744 nan 8.280 nan 0.000 0.461 229 A N 2.310 125.105 122.820 -0.042 0.000 2.425 229 A HA 0.270 4.590 4.320 -0.000 0.000 0.249 229 A C -0.075 177.669 177.584 0.266 0.000 1.084 229 A CA -0.575 51.538 52.037 0.127 0.000 0.781 229 A CB 0.135 19.205 19.000 0.117 0.000 1.019 229 A HN 0.735 nan 8.150 nan 0.000 0.490 230 K N 3.059 123.720 120.400 0.434 0.000 2.231 230 K HA 0.335 4.655 4.320 -0.000 0.000 0.275 230 K C 0.726 177.622 176.600 0.492 0.000 1.105 230 K CA -0.384 56.209 56.287 0.509 0.000 0.931 230 K CB 0.369 33.087 32.500 0.363 0.000 1.296 230 K HN 0.517 nan 8.250 nan 0.000 0.446 231 V N 2.925 123.112 119.914 0.456 0.000 2.332 231 V HA -0.370 3.750 4.120 -0.000 0.000 0.248 231 V C 2.347 178.641 176.094 0.332 0.000 1.055 231 V CA 2.026 64.588 62.300 0.437 0.000 1.038 231 V CB -0.919 31.069 31.823 0.275 0.000 0.651 231 V HN 0.986 nan 8.190 nan 0.000 0.450 232 c N 0.971 119.677 118.600 0.177 0.000 2.409 232 c HA -0.066 4.504 4.570 -0.000 0.000 0.284 232 c C 2.333 176.431 174.090 0.013 0.000 1.354 232 c CA 0.523 56.900 56.329 0.080 0.000 1.787 232 c CB -1.800 40.723 42.510 0.022 0.000 1.900 232 c HN 0.722 nan 8.230 nan 0.000 0.520 233 I N -3.595 116.921 120.570 -0.089 0.000 3.735 233 I HA 0.386 4.556 4.170 -0.000 0.000 0.310 233 I C 1.033 176.874 176.117 -0.460 0.000 1.270 233 I CA 0.689 61.810 61.300 -0.298 0.000 1.207 233 I CB -0.679 37.071 38.000 -0.417 0.000 1.013 233 I HN 0.088 nan 8.210 nan 0.000 0.452 234 F N -0.225 119.782 119.950 0.096 0.000 2.706 234 F HA 0.332 4.859 4.527 -0.000 0.000 0.313 234 F C 1.794 177.715 175.800 0.203 0.000 1.096 234 F CA -0.356 57.744 58.000 0.167 0.000 1.219 234 F CB -0.512 38.600 39.000 0.187 0.000 1.051 234 F HN -0.021 nan 8.300 nan 0.000 0.568 235 N N 1.364 120.216 118.700 0.254 0.000 2.096 235 N HA -0.237 4.503 4.740 -0.000 0.000 0.195 235 N C 1.116 176.715 175.510 0.148 0.000 1.017 235 N CA 2.231 55.381 53.050 0.166 0.000 0.870 235 N CB -0.393 38.148 38.487 0.090 0.000 1.024 235 N HN 0.377 nan 8.380 nan 0.000 0.434 236 D N -1.025 119.472 120.400 0.163 0.000 2.117 236 D HA -0.125 4.515 4.640 -0.000 0.000 0.198 236 D C 1.729 178.140 176.300 0.186 0.000 0.982 236 D CA 0.795 54.878 54.000 0.137 0.000 0.828 236 D CB -0.274 40.600 40.800 0.123 0.000 0.967 236 D HN 0.403 nan 8.370 nan 0.000 0.464 237 W N 1.255 122.617 121.300 0.103 0.000 2.418 237 W HA -0.006 4.654 4.660 -0.000 0.000 0.292 237 W C 1.544 178.066 176.519 0.005 0.000 1.213 237 W CA 0.904 58.297 57.345 0.079 0.000 1.283 237 W CB -0.195 29.385 29.460 0.200 0.000 1.119 237 W HN -0.086 nan 8.180 nan 0.000 0.542 238 L N 0.349 121.683 121.223 0.186 0.000 1.970 238 L HA -0.284 4.056 4.340 -0.000 0.000 0.212 238 L C 2.836 179.519 176.870 -0.312 0.000 1.071 238 L CA 2.395 57.165 54.840 -0.115 0.000 0.751 238 L CB -1.680 40.426 42.059 0.080 0.000 0.889 238 L HN 0.145 nan 8.230 nan 0.000 0.432 239 T N -3.080 111.376 114.554 -0.164 0.000 2.777 239 T HA -0.178 4.172 4.350 -0.000 0.000 0.266 239 T C 2.086 176.641 174.700 -0.242 0.000 1.040 239 T CA 1.338 63.323 62.100 -0.192 0.000 1.141 239 T CB -0.674 68.139 68.868 -0.092 0.000 0.868 239 T HN 0.461 nan 8.240 nan 0.000 0.444 240 S N 1.404 116.981 115.700 -0.206 0.000 2.370 240 S HA -0.167 4.303 4.470 -0.000 0.000 0.226 240 S C 2.209 176.618 174.600 -0.320 0.000 1.033 240 S CA 1.730 59.807 58.200 -0.204 0.000 1.011 240 S CB -1.625 61.501 63.200 -0.123 0.000 0.852 240 S HN 0.561 nan 8.310 nan 0.000 0.457 241 T N 2.421 116.657 114.554 -0.531 0.000 2.746 241 T HA 0.117 4.467 4.350 -0.000 0.000 0.267 241 T C 1.648 175.945 174.700 -0.671 0.000 1.039 241 T CA 1.541 63.246 62.100 -0.658 0.000 1.142 241 T CB -0.431 67.754 68.868 -1.138 0.000 0.866 241 T HN 0.427 nan 8.240 nan 0.000 0.444 242 M N 0.513 119.600 119.600 -0.854 0.000 2.659 242 M HA 0.188 4.668 4.480 -0.000 0.000 0.243 242 M C 2.022 178.144 176.300 -0.298 0.000 1.111 242 M CA 0.251 54.949 55.300 -1.004 0.000 1.070 242 M CB -0.052 31.831 32.600 -1.193 0.000 1.525 242 M HN 0.236 nan 8.290 nan 0.000 0.517 243 A N -0.898 121.781 122.820 -0.235 0.000 2.259 243 A HA 0.177 4.497 4.320 -0.000 0.000 0.213 243 A C 1.230 178.728 177.584 -0.144 0.000 1.209 243 A CA -0.033 51.924 52.037 -0.134 0.000 0.910 243 A CB 0.256 19.169 19.000 -0.146 0.000 0.946 243 A HN 0.235 nan 8.150 nan 0.000 0.497 244 S N 1.462 117.080 115.700 -0.137 0.000 4.183 244 S HA 0.465 4.935 4.470 -0.000 0.000 0.195 244 S C -0.875 173.755 174.600 0.049 0.000 1.421 244 S CA -0.256 57.863 58.200 -0.135 0.000 0.920 244 S CB -1.265 61.899 63.200 -0.059 0.000 1.525 244 S HN 0.399 nan 8.310 nan 0.000 0.447 245 Y N 0.000 120.346 120.300 0.076 0.000 2.660 245 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 245 Y CA 0.000 58.155 58.100 0.091 0.000 1.940 245 Y CB 0.000 38.498 38.460 0.063 0.000 1.050 245 Y HN 0.000 nan 8.280 nan 0.000 0.758