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 3hoz_1_D DATA FIRST_RESID 3 DATA SEQUENCE VSTSTFQTRR RRLKKVEEEE NAATLQLGQE FQLKQINHQG EEEELIALNL DATA SEQUENCE SEARLVIKEA LVERRRAFKR SQKKXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXETREKE LESIDVLLEQ TTGGNNKDLK NTMQYLTNFS DATA SEQUENCE RFRDQETVGA VIQLLKSTGL HPFEVAQLGS LACDTADEAK TLIPSLNNKI DATA SEQUENCE SDDELERILK ELSNLETLY 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.094 176.094 -0.000 0.000 1.182 3 V CA 0.000 62.300 62.300 0.000 0.000 1.235 3 V CB 0.000 31.824 31.823 0.001 0.000 1.184 4 S N 0.419 116.117 115.700 -0.003 0.000 2.783 4 S HA 0.547 5.017 4.470 -0.000 0.000 0.205 4 S C 0.705 175.302 174.600 -0.006 0.000 0.910 4 S CA 0.992 59.188 58.200 -0.005 0.000 0.861 4 S CB 0.814 64.008 63.200 -0.010 0.000 0.830 4 S HN 1.374 nan 8.310 nan 0.000 0.630 5 T N 1.114 115.662 114.554 -0.011 0.000 3.712 5 T HA 0.049 4.399 4.350 -0.000 0.000 0.299 5 T C -0.880 173.802 174.700 -0.031 0.000 0.706 5 T CA -0.072 62.022 62.100 -0.012 0.000 0.961 5 T CB -0.412 68.452 68.868 -0.007 0.000 1.326 5 T HN 0.250 nan 8.240 nan 0.000 0.459 6 S N 2.450 118.134 115.700 -0.026 0.000 2.641 6 S HA 0.799 5.269 4.470 -0.000 0.000 0.261 6 S C 0.099 174.646 174.600 -0.088 0.000 1.257 6 S CA 0.499 58.669 58.200 -0.049 0.000 0.983 6 S CB 1.400 64.585 63.200 -0.024 0.000 0.990 6 S HN 1.043 nan 8.310 nan 0.000 0.572 7 T N 2.072 116.528 114.554 -0.163 0.000 3.355 7 T HA 0.304 4.654 4.350 -0.000 0.000 0.324 7 T C 0.235 174.646 174.700 -0.482 0.000 0.932 7 T CA -0.469 61.403 62.100 -0.382 0.000 1.032 7 T CB -0.625 67.900 68.868 -0.573 0.000 1.027 7 T HN 0.822 nan 8.240 nan 0.000 0.456 8 F N 2.964 122.936 119.950 0.037 0.000 2.668 8 F HA -0.182 4.345 4.527 -0.000 0.000 0.215 8 F C 0.369 176.174 175.800 0.008 0.000 1.063 8 F CA 1.082 59.109 58.000 0.046 0.000 0.828 8 F CB -1.864 37.167 39.000 0.052 0.000 0.701 8 F HN 0.760 nan 8.300 nan 0.000 0.693 9 Q N -0.638 119.166 119.800 0.007 0.000 2.487 9 Q HA 0.429 4.769 4.340 -0.000 0.000 0.234 9 Q C -1.096 174.887 176.000 -0.028 0.000 0.828 9 Q CA -0.387 55.446 55.803 0.050 0.000 0.907 9 Q CB 1.128 29.918 28.738 0.087 0.000 1.462 9 Q HN 0.316 nan 8.270 nan 0.000 0.442 10 T N 0.522 115.076 114.554 -0.000 0.000 2.809 10 T HA 0.720 5.070 4.350 -0.000 0.000 0.296 10 T C -0.393 174.305 174.700 -0.004 0.000 1.015 10 T CA -0.886 61.205 62.100 -0.016 0.000 0.954 10 T CB 0.574 69.435 68.868 -0.012 0.000 0.950 10 T HN 0.699 nan 8.240 nan 0.000 0.450 11 R N 1.976 122.470 120.500 -0.010 0.000 2.368 11 R HA 0.541 4.881 4.340 -0.000 0.000 0.302 11 R C 0.153 176.449 176.300 -0.005 0.000 1.002 11 R CA -1.092 55.006 56.100 -0.003 0.000 0.929 11 R CB 0.654 30.953 30.300 -0.001 0.000 1.073 11 R HN 0.628 nan 8.270 nan 0.000 0.464 12 R N 2.043 122.542 120.500 -0.002 0.000 2.489 12 R HA -0.165 4.175 4.340 -0.000 0.000 0.287 12 R C -0.449 175.849 176.300 -0.004 0.000 0.902 12 R CA 0.254 56.353 56.100 -0.002 0.000 1.136 12 R CB 0.437 30.737 30.300 -0.000 0.000 0.872 12 R HN 0.742 nan 8.270 nan 0.000 0.421 13 R N 4.521 125.018 120.500 -0.005 0.000 4.164 13 R HA 0.064 4.404 4.340 -0.000 0.000 0.195 13 R C 0.167 176.464 176.300 -0.004 0.000 1.712 13 R CA 0.051 56.147 56.100 -0.006 0.000 1.457 13 R CB -0.102 30.194 30.300 -0.007 0.000 1.387 13 R HN 0.447 nan 8.270 nan 0.000 0.785 14 R N 1.892 122.390 120.500 -0.003 0.000 2.500 14 R HA -0.062 4.278 4.340 -0.000 0.000 0.212 14 R C 0.615 176.913 176.300 -0.003 0.000 1.330 14 R CA 0.562 56.661 56.100 -0.003 0.000 1.262 14 R CB -0.753 29.546 30.300 -0.002 0.000 0.998 14 R HN 0.613 nan 8.270 nan 0.000 0.484 15 L N -0.114 121.107 121.223 -0.004 0.000 5.036 15 L HA -0.377 3.963 4.340 -0.000 0.000 0.395 15 L C 0.038 176.906 176.870 -0.004 0.000 0.792 15 L CA 2.486 57.324 54.840 -0.004 0.000 2.205 15 L CB -1.011 41.046 42.059 -0.003 0.000 1.065 15 L HN 0.365 nan 8.230 nan 0.000 0.632 16 K N 1.158 121.556 120.400 -0.003 0.000 3.256 16 K HA 0.131 4.451 4.320 -0.000 0.000 0.285 16 K C 0.829 177.427 176.600 -0.004 0.000 1.086 16 K CA 0.476 56.761 56.287 -0.003 0.000 1.125 16 K CB -0.406 32.093 32.500 -0.002 0.000 1.292 16 K HN 0.571 nan 8.250 nan 0.000 0.312 17 K N -0.211 120.186 120.400 -0.004 0.000 2.737 17 K HA -0.106 4.214 4.320 -0.000 0.000 0.206 17 K C 0.150 176.747 176.600 -0.005 0.000 0.986 17 K CA 0.381 56.665 56.287 -0.005 0.000 1.006 17 K CB -1.070 31.426 32.500 -0.006 0.000 0.824 17 K HN 0.332 nan 8.250 nan 0.000 0.484 18 V N -2.274 117.638 119.914 -0.004 0.000 2.349 18 V HA 0.659 4.779 4.120 -0.000 0.000 0.284 18 V C -0.005 176.087 176.094 -0.003 0.000 1.014 18 V CA -0.598 61.700 62.300 -0.004 0.000 0.826 18 V CB 1.183 33.004 31.823 -0.004 0.000 1.009 18 V HN 0.172 nan 8.190 nan 0.000 0.431 19 E N 2.063 122.261 120.200 -0.003 0.000 1.741 19 E HA 0.004 4.354 4.350 -0.000 0.000 0.200 19 E C 0.351 176.950 176.600 -0.003 0.000 0.960 19 E CA 0.439 56.837 56.400 -0.003 0.000 1.186 19 E CB 0.099 29.798 29.700 -0.002 0.000 3.975 19 E HN 0.907 nan 8.360 nan 0.000 0.827 20 E N 2.485 122.683 120.200 -0.003 0.000 2.383 20 E HA 0.027 4.377 4.350 -0.000 0.000 0.257 20 E C -0.163 176.434 176.600 -0.005 0.000 1.079 20 E CA 0.281 56.679 56.400 -0.002 0.000 0.934 20 E CB 0.214 29.913 29.700 -0.001 0.000 0.978 20 E HN 0.285 nan 8.360 nan 0.000 0.462 21 E N 2.638 122.834 120.200 -0.006 0.000 2.766 21 E HA 0.027 4.377 4.350 -0.000 0.000 0.261 21 E C -0.014 176.577 176.600 -0.015 0.000 1.427 21 E CA -0.334 56.059 56.400 -0.011 0.000 1.085 21 E CB 0.322 30.014 29.700 -0.013 0.000 1.074 21 E HN 0.646 nan 8.360 nan 0.000 0.651 22 E N 0.214 120.401 120.200 -0.021 0.000 2.790 22 E HA 0.267 4.617 4.350 -0.000 0.000 0.256 22 E C -0.518 176.058 176.600 -0.041 0.000 1.246 22 E CA -0.638 55.745 56.400 -0.028 0.000 1.041 22 E CB 0.289 29.971 29.700 -0.029 0.000 1.272 22 E HN 0.373 nan 8.360 nan 0.000 0.603 23 N N -0.676 117.990 118.700 -0.057 0.000 2.328 23 N HA 0.743 5.483 4.740 -0.000 0.000 0.299 23 N C -1.063 174.386 175.510 -0.102 0.000 1.179 23 N CA -1.041 51.957 53.050 -0.087 0.000 0.793 23 N CB 2.004 40.427 38.487 -0.106 0.000 1.366 23 N HN 0.619 nan 8.380 nan 0.000 0.493 24 A N -0.079 122.658 122.820 -0.138 0.000 2.483 24 A HA 0.706 5.026 4.320 -0.000 0.000 0.306 24 A C -1.547 175.928 177.584 -0.181 0.000 1.137 24 A CA -0.486 51.474 52.037 -0.128 0.000 0.626 24 A CB 0.342 19.294 19.000 -0.081 0.000 1.352 24 A HN 0.686 nan 8.150 nan 0.000 0.508 25 A N 0.626 123.374 122.820 -0.120 0.000 3.260 25 A HA 0.503 4.823 4.320 -0.000 0.000 0.268 25 A C 0.776 178.308 177.584 -0.087 0.000 1.491 25 A CA 0.817 52.790 52.037 -0.107 0.000 1.181 25 A CB -1.459 17.540 19.000 -0.002 0.000 1.137 25 A HN 1.730 nan 8.150 nan 0.000 0.642 26 T N -2.827 111.655 114.554 -0.120 0.000 3.145 26 T HA 0.316 4.666 4.350 -0.000 0.000 0.281 26 T C 0.530 175.156 174.700 -0.124 0.000 1.003 26 T CA -0.033 62.016 62.100 -0.086 0.000 0.901 26 T CB -0.834 67.993 68.868 -0.068 0.000 1.112 26 T HN 0.627 nan 8.240 nan 0.000 0.535 27 L N 0.307 121.402 121.223 -0.214 0.000 3.678 27 L HA -0.192 4.148 4.340 -0.000 0.000 0.425 27 L C 0.193 176.927 176.870 -0.227 0.000 1.240 27 L CA 0.480 55.114 54.840 -0.344 0.000 0.876 27 L CB -1.399 40.438 42.059 -0.370 0.000 1.766 27 L HN 0.549 nan 8.230 nan 0.000 0.917 28 Q N 1.021 120.706 119.800 -0.191 0.000 2.571 28 Q HA 0.462 4.802 4.340 -0.000 0.000 0.243 28 Q C -0.281 175.641 176.000 -0.130 0.000 1.055 28 Q CA -0.534 55.203 55.803 -0.109 0.000 0.815 28 Q CB 0.631 29.325 28.738 -0.073 0.000 1.151 28 Q HN 0.264 nan 8.270 nan 0.000 0.519 29 L N 0.831 121.983 121.223 -0.117 0.000 2.448 29 L HA 0.628 4.968 4.340 -0.000 0.000 0.258 29 L C 1.268 178.159 176.870 0.035 0.000 1.104 29 L CA -0.292 54.481 54.840 -0.112 0.000 0.800 29 L CB -0.286 41.686 42.059 -0.144 0.000 1.241 29 L HN 0.650 nan 8.230 nan 0.000 0.472 30 G N -0.124 108.746 108.800 0.115 0.000 2.855 30 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.248 30 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.248 30 G C 0.655 175.648 174.900 0.156 0.000 1.243 30 G CA -0.166 45.033 45.100 0.166 0.000 0.881 30 G HN 0.787 nan 8.290 nan 0.000 0.598 31 Q N -0.769 119.078 119.800 0.078 0.000 2.291 31 Q HA -0.073 4.267 4.340 -0.000 0.000 0.205 31 Q C 1.814 177.817 176.000 0.006 0.000 0.970 31 Q CA 1.127 56.953 55.803 0.040 0.000 0.876 31 Q CB 0.110 28.851 28.738 0.006 0.000 0.935 31 Q HN 0.637 nan 8.270 nan 0.000 0.455 32 E N -0.133 120.046 120.200 -0.033 0.000 2.505 32 E HA -0.048 4.302 4.350 -0.000 0.000 0.197 32 E C -0.749 175.484 176.600 -0.611 0.000 1.111 32 E CA 0.441 56.649 56.400 -0.320 0.000 0.887 32 E CB 0.110 29.573 29.700 -0.396 0.000 0.913 32 E HN 0.243 nan 8.360 nan 0.000 0.517 33 F N -0.418 119.552 119.950 0.033 0.000 2.470 33 F HA 0.250 4.777 4.527 -0.000 0.000 0.383 33 F C -0.467 175.381 175.800 0.079 0.000 1.510 33 F CA -0.846 57.193 58.000 0.065 0.000 1.085 33 F CB 0.224 39.252 39.000 0.047 0.000 1.466 33 F HN -0.227 nan 8.300 nan 0.000 0.517 34 Q N -0.030 119.881 119.800 0.186 0.000 2.221 34 Q HA 0.466 4.806 4.340 -0.000 0.000 0.242 34 Q C 0.951 177.018 176.000 0.113 0.000 0.940 34 Q CA -0.779 55.114 55.803 0.150 0.000 0.896 34 Q CB 1.503 30.301 28.738 0.101 0.000 1.226 34 Q HN 0.180 nan 8.270 nan 0.000 0.463 35 L N 0.494 121.752 121.223 0.060 0.000 2.012 35 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 35 L C 0.689 177.559 176.870 0.001 0.000 1.073 35 L CA 1.699 56.526 54.840 -0.022 0.000 0.748 35 L CB -0.498 41.508 42.059 -0.089 0.000 0.891 35 L HN 0.520 nan 8.230 nan 0.000 0.431 36 K N 1.759 122.170 120.400 0.018 0.000 2.294 36 K HA 0.105 4.425 4.320 -0.000 0.000 0.288 36 K C -0.328 176.294 176.600 0.036 0.000 1.072 36 K CA 0.093 56.388 56.287 0.013 0.000 0.960 36 K CB -0.144 32.367 32.500 0.019 0.000 1.043 36 K HN 0.343 nan 8.250 nan 0.000 0.455 37 Q N 2.857 122.658 119.800 0.000 0.000 2.295 37 Q HA 0.336 4.676 4.340 -0.000 0.000 0.268 37 Q C -0.500 175.339 176.000 -0.268 0.000 1.010 37 Q CA -0.897 54.922 55.803 0.026 0.000 0.856 37 Q CB 0.902 29.756 28.738 0.193 0.000 1.349 37 Q HN 0.410 nan 8.270 nan 0.000 0.412 38 I N 0.667 121.034 120.570 -0.339 0.000 2.556 38 I HA 0.259 4.429 4.170 -0.000 0.000 0.284 38 I C 0.144 175.658 176.117 -1.005 0.000 1.114 38 I CA -0.537 60.467 61.300 -0.493 0.000 1.418 38 I CB 0.084 38.006 38.000 -0.130 0.000 1.394 38 I HN 0.705 nan 8.210 nan 0.000 0.552 39 N N 3.892 122.267 118.700 -0.541 0.000 2.381 39 N HA 0.055 4.795 4.740 -0.000 0.000 0.254 39 N C 0.850 176.246 175.510 -0.189 0.000 1.264 39 N CA -0.057 52.729 53.050 -0.439 0.000 0.942 39 N CB 0.507 38.852 38.487 -0.236 0.000 1.190 39 N HN 0.546 nan 8.380 nan 0.000 0.495 40 H N -0.698 118.294 119.070 -0.129 0.000 2.518 40 H HA -0.047 4.509 4.556 -0.000 0.000 0.289 40 H C 0.351 175.661 175.328 -0.029 0.000 1.051 40 H CA 0.522 56.554 56.048 -0.027 0.000 1.280 40 H CB 0.490 30.255 29.762 0.006 0.000 1.380 40 H HN 0.509 nan 8.280 nan 0.000 0.566 41 Q N -0.463 119.378 119.800 0.067 0.000 2.247 41 Q HA 0.139 4.479 4.340 -0.000 0.000 0.205 41 Q C 1.250 177.252 176.000 0.004 0.000 0.896 41 Q CA 0.421 56.239 55.803 0.026 0.000 0.950 41 Q CB 0.505 29.246 28.738 0.005 0.000 1.054 41 Q HN 0.544 nan 8.270 nan 0.000 0.482 42 G N 0.785 109.589 108.800 0.007 0.000 2.212 42 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.267 42 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.267 42 G C -0.265 174.616 174.900 -0.033 0.000 1.002 42 G CA 0.785 45.883 45.100 -0.004 0.000 0.729 42 G HN 0.508 nan 8.290 nan 0.000 0.517 43 E N 0.267 120.431 120.200 -0.060 0.000 2.204 43 E HA 0.536 4.886 4.350 -0.000 0.000 0.276 43 E C -0.385 176.154 176.600 -0.102 0.000 0.974 43 E CA -1.013 55.349 56.400 -0.064 0.000 0.815 43 E CB 1.469 31.138 29.700 -0.052 0.000 1.119 43 E HN 0.418 nan 8.360 nan 0.000 0.393 44 E N 2.224 122.376 120.200 -0.079 0.000 2.292 44 E HA -0.022 4.328 4.350 -0.000 0.000 0.265 44 E C -0.496 176.046 176.600 -0.097 0.000 1.093 44 E CA 0.403 56.750 56.400 -0.089 0.000 0.922 44 E CB 0.530 30.200 29.700 -0.051 0.000 1.001 44 E HN 0.431 nan 8.360 nan 0.000 0.444 45 E N 3.334 123.451 120.200 -0.138 0.000 2.227 45 E HA 0.119 4.469 4.350 -0.000 0.000 0.268 45 E C -0.813 175.727 176.600 -0.101 0.000 0.907 45 E CA -0.643 55.685 56.400 -0.120 0.000 0.786 45 E CB 1.428 31.034 29.700 -0.156 0.000 1.191 45 E HN 0.436 nan 8.360 nan 0.000 0.411 46 E N 3.628 123.787 120.200 -0.068 0.000 2.373 46 E HA 0.051 4.401 4.350 -0.000 0.000 0.263 46 E C -0.127 176.452 176.600 -0.036 0.000 1.073 46 E CA -0.732 55.637 56.400 -0.052 0.000 0.894 46 E CB 0.728 30.399 29.700 -0.048 0.000 1.008 46 E HN 0.390 nan 8.360 nan 0.000 0.420 47 L N 4.267 125.482 121.223 -0.014 0.000 2.573 47 L HA -0.048 4.292 4.340 -0.000 0.000 0.290 47 L C -0.486 176.412 176.870 0.046 0.000 1.247 47 L CA 0.717 55.584 54.840 0.044 0.000 0.876 47 L CB 0.107 42.210 42.059 0.073 0.000 1.123 47 L HN 0.506 nan 8.230 nan 0.000 0.505 48 I N 5.732 126.353 120.570 0.085 0.000 2.388 48 I HA 0.304 4.474 4.170 -0.000 0.000 0.281 48 I C 0.392 176.577 176.117 0.113 0.000 1.046 48 I CA -0.552 60.792 61.300 0.074 0.000 1.187 48 I CB 0.370 38.401 38.000 0.051 0.000 1.351 48 I HN 0.648 nan 8.210 nan 0.000 0.472 49 A N 7.859 130.744 122.820 0.109 0.000 2.276 49 A HA 0.794 5.114 4.320 -0.000 0.000 0.316 49 A C -0.337 177.285 177.584 0.064 0.000 1.229 49 A CA -0.475 51.633 52.037 0.118 0.000 0.851 49 A CB 0.809 19.904 19.000 0.157 0.000 1.165 49 A HN 0.651 nan 8.150 nan 0.000 0.513 50 L N 2.814 124.068 121.223 0.051 0.000 2.307 50 L HA 0.346 4.686 4.340 -0.000 0.000 0.284 50 L C -0.120 176.747 176.870 -0.005 0.000 1.023 50 L CA -0.946 53.910 54.840 0.027 0.000 0.810 50 L CB 1.526 43.606 42.059 0.035 0.000 1.231 50 L HN 0.930 nan 8.230 nan 0.000 0.423 51 N N 2.971 121.658 118.700 -0.022 0.000 2.515 51 N HA 0.452 5.192 4.740 -0.000 0.000 0.279 51 N C -0.199 175.280 175.510 -0.053 0.000 1.164 51 N CA -0.749 52.264 53.050 -0.061 0.000 0.982 51 N CB 0.776 39.217 38.487 -0.076 0.000 1.170 51 N HN 0.428 nan 8.380 nan 0.000 0.474 52 L N 0.393 121.578 121.223 -0.065 0.000 2.484 52 L HA -0.246 4.094 4.340 -0.000 0.000 0.297 52 L C 1.538 178.369 176.870 -0.065 0.000 1.292 52 L CA 1.275 56.090 54.840 -0.042 0.000 0.827 52 L CB -0.162 41.857 42.059 -0.068 0.000 1.077 52 L HN 1.144 nan 8.230 nan 0.000 0.560 53 S N -1.433 114.249 115.700 -0.030 0.000 1.887 53 S HA -0.469 4.001 4.470 -0.000 0.000 0.215 53 S C 1.493 176.098 174.600 0.009 0.000 0.989 53 S CA 1.714 59.904 58.200 -0.017 0.000 1.659 53 S CB -1.327 61.833 63.200 -0.068 0.000 2.260 53 S HN 0.896 nan 8.310 nan 0.000 0.556 54 E N 2.247 122.448 120.200 0.002 0.000 2.273 54 E HA -0.083 4.267 4.350 -0.000 0.000 0.198 54 E C 2.018 178.635 176.600 0.028 0.000 1.002 54 E CA 1.338 57.755 56.400 0.030 0.000 0.828 54 E CB -0.594 29.124 29.700 0.030 0.000 0.747 54 E HN 0.931 nan 8.360 nan 0.000 0.491 55 A N 0.586 123.421 122.820 0.025 0.000 2.014 55 A HA 0.052 4.372 4.320 -0.000 0.000 0.210 55 A C 2.045 179.652 177.584 0.038 0.000 1.188 55 A CA 0.398 52.455 52.037 0.034 0.000 0.731 55 A CB -0.158 18.865 19.000 0.039 0.000 0.858 55 A HN 0.129 nan 8.150 nan 0.000 0.464 56 R N 0.121 120.645 120.500 0.040 0.000 2.120 56 R HA -0.070 4.270 4.340 -0.000 0.000 0.234 56 R C 1.578 177.901 176.300 0.038 0.000 1.123 56 R CA 1.402 57.529 56.100 0.046 0.000 0.975 56 R CB -0.322 30.007 30.300 0.048 0.000 0.866 56 R HN 0.528 nan 8.270 nan 0.000 0.446 57 L N -0.288 120.956 121.223 0.035 0.000 2.034 57 L HA -0.106 4.234 4.340 -0.000 0.000 0.203 57 L C 2.478 179.364 176.870 0.026 0.000 1.074 57 L CA 0.831 55.691 54.840 0.032 0.000 0.748 57 L CB -0.774 41.306 42.059 0.034 0.000 0.905 57 L HN 0.014 nan 8.230 nan 0.000 0.439 58 V N 0.735 120.665 119.914 0.026 0.000 2.250 58 V HA -0.368 3.752 4.120 -0.000 0.000 0.253 58 V C 2.424 178.529 176.094 0.018 0.000 1.065 58 V CA 2.199 64.512 62.300 0.022 0.000 1.039 58 V CB -0.464 31.374 31.823 0.025 0.000 0.647 58 V HN 0.317 nan 8.190 nan 0.000 0.446 59 I N -0.299 120.284 120.570 0.022 0.000 2.127 59 I HA -0.310 3.860 4.170 -0.000 0.000 0.241 59 I C 2.619 178.741 176.117 0.009 0.000 1.075 59 I CA 2.322 63.632 61.300 0.016 0.000 1.334 59 I CB -0.432 37.583 38.000 0.025 0.000 1.040 59 I HN 0.371 nan 8.210 nan 0.000 0.405 60 K N 1.410 121.819 120.400 0.015 0.000 1.987 60 K HA -0.311 4.009 4.320 -0.000 0.000 0.216 60 K C 2.097 178.699 176.600 0.003 0.000 1.051 60 K CA 2.314 58.607 56.287 0.011 0.000 0.942 60 K CB -0.435 32.076 32.500 0.019 0.000 0.722 60 K HN 0.264 nan 8.250 nan 0.000 0.444 61 E N -0.058 120.147 120.200 0.008 0.000 2.108 61 E HA -0.299 4.051 4.350 -0.000 0.000 0.203 61 E C 1.768 178.365 176.600 -0.005 0.000 1.022 61 E CA 1.657 58.060 56.400 0.005 0.000 0.823 61 E CB -0.299 29.407 29.700 0.009 0.000 0.744 61 E HN 0.515 nan 8.360 nan 0.000 0.456 62 A N 0.911 123.726 122.820 -0.008 0.000 1.930 62 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 62 A C 2.235 179.792 177.584 -0.046 0.000 1.175 62 A CA 0.917 52.942 52.037 -0.021 0.000 0.627 62 A CB -0.470 18.520 19.000 -0.015 0.000 0.815 62 A HN 0.363 nan 8.150 nan 0.000 0.443 63 L N -0.336 120.860 121.223 -0.045 0.000 2.362 63 L HA -0.108 4.232 4.340 -0.000 0.000 0.219 63 L C 2.271 179.099 176.870 -0.070 0.000 1.134 63 L CA 0.621 55.417 54.840 -0.073 0.000 0.807 63 L CB -0.324 41.706 42.059 -0.049 0.000 0.927 63 L HN 0.280 nan 8.230 nan 0.000 0.447 64 V N -0.253 119.638 119.914 -0.039 0.000 2.278 64 V HA -0.202 3.918 4.120 -0.000 0.000 0.238 64 V C 2.073 178.154 176.094 -0.023 0.000 1.039 64 V CA 1.338 63.624 62.300 -0.022 0.000 1.017 64 V CB -0.350 31.470 31.823 -0.006 0.000 0.657 64 V HN 0.356 nan 8.190 nan 0.000 0.462 65 E N -0.250 119.939 120.200 -0.018 0.000 2.333 65 E HA -0.270 4.080 4.350 -0.000 0.000 0.200 65 E C 2.253 178.840 176.600 -0.022 0.000 1.010 65 E CA 1.038 57.433 56.400 -0.009 0.000 0.841 65 E CB -0.139 29.559 29.700 -0.004 0.000 0.757 65 E HN 0.378 nan 8.360 nan 0.000 0.508 66 R N 0.807 121.264 120.500 -0.072 0.000 2.055 66 R HA -0.017 4.323 4.340 -0.000 0.000 0.226 66 R C 2.310 178.528 176.300 -0.138 0.000 1.135 66 R CA 0.765 56.768 56.100 -0.161 0.000 0.959 66 R CB -0.011 30.112 30.300 -0.296 0.000 0.854 66 R HN -0.031 nan 8.270 nan 0.000 0.431 67 R N 0.574 121.016 120.500 -0.096 0.000 2.249 67 R HA -0.129 4.211 4.340 -0.000 0.000 0.230 67 R C 1.935 178.302 176.300 0.112 0.000 1.121 67 R CA 1.262 57.382 56.100 0.034 0.000 0.997 67 R CB 0.019 30.337 30.300 0.030 0.000 0.867 67 R HN 0.263 nan 8.270 nan 0.000 0.465 68 R N -0.540 120.001 120.500 0.068 0.000 2.051 68 R HA 0.011 4.351 4.340 -0.000 0.000 0.225 68 R C 2.116 178.479 176.300 0.106 0.000 1.155 68 R CA 1.328 57.472 56.100 0.074 0.000 0.945 68 R CB -0.305 30.021 30.300 0.043 0.000 0.840 68 R HN 0.122 nan 8.270 nan 0.000 0.432 69 A N -0.002 122.884 122.820 0.111 0.000 2.248 69 A HA -0.084 4.236 4.320 -0.000 0.000 0.210 69 A C 1.231 178.955 177.584 0.232 0.000 1.174 69 A CA 0.710 52.826 52.037 0.131 0.000 0.750 69 A CB -0.326 18.739 19.000 0.108 0.000 0.780 69 A HN 0.249 nan 8.150 nan 0.000 0.478 70 F N -0.481 119.475 119.950 0.011 0.000 2.732 70 F HA 0.277 4.804 4.527 -0.000 0.000 0.303 70 F C 1.514 177.320 175.800 0.010 0.000 1.110 70 F CA 0.479 58.486 58.000 0.011 0.000 1.355 70 F CB 0.184 39.191 39.000 0.012 0.000 1.081 70 F HN 0.175 nan 8.300 nan 0.000 0.565 71 K N -1.733 118.749 120.400 0.137 0.000 2.590 71 K HA 0.140 4.460 4.320 -0.000 0.000 0.218 71 K C 1.808 178.434 176.600 0.042 0.000 1.536 71 K CA -0.142 56.183 56.287 0.063 0.000 1.013 71 K CB 0.604 33.147 32.500 0.071 0.000 1.265 71 K HN -0.097 nan 8.250 nan 0.000 0.603 72 R N 1.258 121.791 120.500 0.055 0.000 2.237 72 R HA -0.039 4.301 4.340 -0.000 0.000 0.219 72 R C 1.554 177.869 176.300 0.025 0.000 1.080 72 R CA 1.794 57.917 56.100 0.039 0.000 0.995 72 R CB 0.187 30.514 30.300 0.045 0.000 0.875 72 R HN 0.127 nan 8.270 nan 0.000 0.462 73 S N -1.485 114.228 115.700 0.021 0.000 2.512 73 S HA 0.090 4.560 4.470 -0.000 0.000 0.216 73 S C 1.468 176.053 174.600 -0.025 0.000 1.006 73 S CA -0.504 57.695 58.200 -0.003 0.000 0.915 73 S CB 0.524 63.720 63.200 -0.008 0.000 0.824 73 S HN 0.201 nan 8.310 nan 0.000 0.497 74 Q N 1.504 121.290 119.800 -0.022 0.000 2.230 74 Q HA 0.052 4.392 4.340 -0.000 0.000 0.202 74 Q C 1.513 177.502 176.000 -0.018 0.000 0.963 74 Q CA 0.572 56.355 55.803 -0.033 0.000 0.866 74 Q CB -0.160 28.565 28.738 -0.021 0.000 0.931 74 Q HN 0.436 nan 8.270 nan 0.000 0.452 75 K N 0.675 121.071 120.400 -0.007 0.000 2.030 75 K HA -0.154 4.166 4.320 -0.000 0.000 0.222 75 K C 1.242 177.838 176.600 -0.007 0.000 1.056 75 K CA 1.386 57.671 56.287 -0.003 0.000 0.957 75 K CB 0.060 32.561 32.500 0.002 0.000 0.727 75 K HN 0.006 nan 8.250 nan 0.000 0.452 118 T N 0.311 114.889 114.554 0.040 0.000 3.746 118 T HA 0.284 4.634 4.350 -0.000 0.000 0.254 118 T C 0.222 174.916 174.700 -0.010 0.000 0.628 118 T CA -0.184 61.936 62.100 0.033 0.000 1.163 118 T CB 0.628 69.502 68.868 0.011 0.000 1.083 118 T HN 0.809 nan 8.240 nan 0.000 0.521 119 R N 1.719 122.220 120.500 0.002 0.000 3.536 119 R HA -0.374 3.966 4.340 -0.000 0.000 0.556 119 R C 1.644 177.847 176.300 -0.161 0.000 0.246 119 R CA 2.565 58.550 56.100 -0.192 0.000 1.276 119 R CB -0.951 28.994 30.300 -0.592 0.000 0.726 119 R HN 0.528 nan 8.270 nan 0.000 0.489 120 E N 0.353 120.439 120.200 -0.189 0.000 2.209 120 E HA -0.217 4.133 4.350 -0.000 0.000 0.196 120 E C 1.682 178.239 176.600 -0.072 0.000 0.993 120 E CA 1.794 58.116 56.400 -0.129 0.000 0.819 120 E CB -0.063 29.561 29.700 -0.126 0.000 0.745 120 E HN 0.320 nan 8.360 nan 0.000 0.477 121 K N 0.987 121.354 120.400 -0.054 0.000 2.296 121 K HA -0.081 4.239 4.320 -0.000 0.000 0.200 121 K C 1.839 178.431 176.600 -0.012 0.000 1.048 121 K CA 0.960 57.231 56.287 -0.026 0.000 0.966 121 K CB 0.019 32.509 32.500 -0.016 0.000 0.754 121 K HN 0.067 nan 8.250 nan 0.000 0.466 122 E N -0.239 119.955 120.200 -0.009 0.000 2.285 122 E HA -0.094 4.256 4.350 -0.000 0.000 0.194 122 E C 1.383 177.986 176.600 0.004 0.000 0.997 122 E CA 0.172 56.576 56.400 0.007 0.000 0.845 122 E CB 0.151 29.865 29.700 0.023 0.000 0.782 122 E HN 0.153 nan 8.360 nan 0.000 0.491 123 L N 1.244 122.461 121.223 -0.009 0.000 2.051 123 L HA -0.229 4.111 4.340 -0.000 0.000 0.214 123 L C 1.928 178.800 176.870 0.003 0.000 1.076 123 L CA 1.966 56.804 54.840 -0.004 0.000 0.758 123 L CB -0.989 41.058 42.059 -0.019 0.000 0.890 123 L HN 0.232 nan 8.230 nan 0.000 0.433 124 E N -1.776 118.424 120.200 0.000 0.000 2.276 124 E HA -0.051 4.299 4.350 -0.000 0.000 0.193 124 E C 2.148 178.753 176.600 0.008 0.000 0.983 124 E CA 0.787 57.190 56.400 0.005 0.000 0.861 124 E CB -0.471 29.230 29.700 0.002 0.000 0.817 124 E HN 0.255 nan 8.360 nan 0.000 0.485 125 S N 0.718 116.423 115.700 0.008 0.000 2.359 125 S HA -0.184 4.286 4.470 -0.000 0.000 0.223 125 S C 1.908 176.516 174.600 0.014 0.000 1.039 125 S CA 1.262 59.469 58.200 0.012 0.000 1.042 125 S CB -0.300 62.907 63.200 0.013 0.000 0.915 125 S HN 0.282 nan 8.310 nan 0.000 0.439 126 I N 0.991 121.571 120.570 0.016 0.000 2.500 126 I HA -0.072 4.098 4.170 -0.000 0.000 0.252 126 I C 2.187 178.314 176.117 0.017 0.000 1.142 126 I CA 1.134 62.445 61.300 0.018 0.000 1.451 126 I CB -0.387 37.627 38.000 0.023 0.000 1.093 126 I HN 0.319 nan 8.210 nan 0.000 0.430 127 D N 0.438 120.848 120.400 0.017 0.000 2.271 127 D HA -0.139 4.501 4.640 -0.000 0.000 0.207 127 D C 1.991 178.302 176.300 0.017 0.000 0.983 127 D CA 0.958 54.968 54.000 0.018 0.000 0.878 127 D CB 0.278 41.087 40.800 0.015 0.000 0.920 127 D HN 0.107 nan 8.370 nan 0.000 0.479 128 V N -0.024 119.900 119.914 0.017 0.000 2.403 128 V HA -0.071 4.049 4.120 -0.000 0.000 0.239 128 V C 2.299 178.405 176.094 0.019 0.000 1.041 128 V CA 0.641 62.952 62.300 0.019 0.000 1.051 128 V CB -0.386 31.448 31.823 0.018 0.000 0.704 128 V HN 0.167 nan 8.190 nan 0.000 0.472 129 L N -0.158 121.075 121.223 0.016 0.000 2.456 129 L HA -0.175 4.165 4.340 -0.000 0.000 0.225 129 L C 1.844 178.716 176.870 0.004 0.000 1.142 129 L CA 1.727 56.573 54.840 0.010 0.000 0.796 129 L CB -0.547 41.516 42.059 0.005 0.000 0.920 129 L HN 0.212 nan 8.230 nan 0.000 0.446 130 L N -0.780 120.450 121.223 0.011 0.000 2.004 130 L HA -0.100 4.240 4.340 -0.000 0.000 0.205 130 L C 1.571 178.452 176.870 0.018 0.000 1.089 130 L CA 0.899 55.745 54.840 0.010 0.000 0.756 130 L CB -0.355 41.713 42.059 0.016 0.000 0.900 130 L HN 0.137 nan 8.230 nan 0.000 0.440 131 E N 0.083 120.299 120.200 0.026 0.000 2.565 131 E HA -0.150 4.200 4.350 -0.000 0.000 0.212 131 E C 0.817 177.447 176.600 0.049 0.000 1.341 131 E CA 0.082 56.503 56.400 0.035 0.000 1.236 131 E CB 0.074 29.793 29.700 0.030 0.000 1.246 131 E HN 0.434 nan 8.360 nan 0.000 0.446 132 Q N -1.831 118.001 119.800 0.054 0.000 2.398 132 Q HA 0.001 4.341 4.340 -0.000 0.000 0.238 132 Q C 1.400 177.470 176.000 0.116 0.000 0.761 132 Q CA 0.861 56.716 55.803 0.086 0.000 0.960 132 Q CB 0.997 29.775 28.738 0.066 0.000 1.288 132 Q HN 0.360 nan 8.270 nan 0.000 0.503 133 T N -2.394 112.166 114.554 0.009 0.000 3.004 133 T HA 0.242 4.592 4.350 -0.000 0.000 0.266 133 T C 0.733 175.359 174.700 -0.123 0.000 0.986 133 T CA -0.139 61.867 62.100 -0.156 0.000 0.902 133 T CB 0.628 69.327 68.868 -0.282 0.000 1.118 133 T HN -0.127 nan 8.240 nan 0.000 0.522 134 T N 1.305 115.843 114.554 -0.027 0.000 2.881 134 T HA 0.535 4.885 4.350 -0.000 0.000 0.278 134 T C 1.512 176.231 174.700 0.032 0.000 0.982 134 T CA -0.124 61.971 62.100 -0.008 0.000 0.989 134 T CB 1.197 70.066 68.868 0.002 0.000 1.058 134 T HN 0.253 nan 8.240 nan 0.000 0.529 135 G N -0.829 107.989 108.800 0.031 0.000 2.920 135 G HA2 0.336 4.296 3.960 -0.000 0.000 0.208 135 G HA3 0.336 4.296 3.960 -0.000 0.000 0.208 135 G C 1.303 176.227 174.900 0.039 0.000 1.159 135 G CA 0.343 45.469 45.100 0.045 0.000 0.784 135 G HN 1.230 nan 8.290 nan 0.000 0.535 136 G N 1.287 110.107 108.800 0.033 0.000 2.353 136 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.258 136 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.258 136 G C 1.236 176.150 174.900 0.023 0.000 1.013 136 G CA 0.944 46.062 45.100 0.029 0.000 0.622 136 G HN 0.855 nan 8.290 nan 0.000 0.535 137 N N 0.422 119.135 118.700 0.022 0.000 2.203 137 N HA 0.086 4.826 4.740 -0.000 0.000 0.207 137 N C 0.444 175.964 175.510 0.015 0.000 1.130 137 N CA -0.070 52.990 53.050 0.018 0.000 0.861 137 N CB -0.274 38.224 38.487 0.017 0.000 1.005 137 N HN 0.274 nan 8.380 nan 0.000 0.507 138 N N 2.359 121.069 118.700 0.016 0.000 3.210 138 N HA -0.026 4.714 4.740 -0.000 0.000 0.314 138 N C 1.045 176.562 175.510 0.012 0.000 1.291 138 N CA 0.048 53.106 53.050 0.013 0.000 1.202 138 N CB 0.201 38.696 38.487 0.012 0.000 1.475 138 N HN 0.521 nan 8.380 nan 0.000 0.554 139 K N -1.019 119.388 120.400 0.011 0.000 2.366 139 K HA -0.171 4.149 4.320 -0.000 0.000 0.202 139 K C 0.406 177.010 176.600 0.008 0.000 1.045 139 K CA 1.488 57.782 56.287 0.011 0.000 0.934 139 K CB 0.259 32.764 32.500 0.008 0.000 0.746 139 K HN 0.033 nan 8.250 nan 0.000 0.470 140 D N 1.024 121.426 120.400 0.004 0.000 2.154 140 D HA -0.096 4.544 4.640 -0.000 0.000 0.211 140 D C 1.669 177.973 176.300 0.006 0.000 0.977 140 D CA 0.742 54.740 54.000 -0.003 0.000 0.869 140 D CB -0.501 40.295 40.800 -0.008 0.000 1.022 140 D HN 0.153 nan 8.370 nan 0.000 0.461 141 L N 0.802 122.031 121.223 0.010 0.000 2.447 141 L HA -0.144 4.196 4.340 -0.000 0.000 0.225 141 L C 1.545 178.430 176.870 0.024 0.000 1.148 141 L CA 1.517 56.367 54.840 0.016 0.000 0.808 141 L CB -0.175 41.890 42.059 0.011 0.000 0.928 141 L HN -0.103 nan 8.230 nan 0.000 0.448 142 K N -1.010 119.404 120.400 0.025 0.000 2.078 142 K HA 0.054 4.374 4.320 -0.000 0.000 0.203 142 K C 1.810 178.438 176.600 0.047 0.000 1.043 142 K CA 0.853 57.159 56.287 0.032 0.000 0.960 142 K CB -0.563 31.953 32.500 0.027 0.000 0.761 142 K HN 0.332 nan 8.250 nan 0.000 0.448 143 N N 1.032 119.758 118.700 0.042 0.000 2.223 143 N HA -0.090 4.650 4.740 -0.000 0.000 0.185 143 N C 1.585 177.149 175.510 0.089 0.000 1.016 143 N CA 1.296 54.382 53.050 0.060 0.000 0.863 143 N CB -0.136 38.369 38.487 0.030 0.000 0.983 143 N HN 0.173 nan 8.380 nan 0.000 0.429 144 T N 1.065 115.654 114.554 0.058 0.000 2.962 144 T HA 0.006 4.356 4.350 -0.000 0.000 0.270 144 T C 1.822 176.603 174.700 0.135 0.000 1.088 144 T CA 0.607 62.756 62.100 0.082 0.000 1.127 144 T CB 0.061 68.950 68.868 0.034 0.000 0.883 144 T HN 0.092 nan 8.240 nan 0.000 0.493 145 M N 1.172 120.832 119.600 0.099 0.000 2.288 145 M HA 0.088 4.568 4.480 -0.000 0.000 0.266 145 M C 2.168 178.533 176.300 0.108 0.000 1.072 145 M CA 1.159 56.513 55.300 0.090 0.000 1.132 145 M CB -0.846 31.789 32.600 0.058 0.000 1.386 145 M HN 0.336 nan 8.290 nan 0.000 0.432 146 Q N -1.621 118.254 119.800 0.125 0.000 2.033 146 Q HA -0.159 4.181 4.340 -0.000 0.000 0.196 146 Q C 2.048 178.173 176.000 0.208 0.000 0.970 146 Q CA 1.304 57.184 55.803 0.127 0.000 0.828 146 Q CB -0.573 28.235 28.738 0.116 0.000 0.895 146 Q HN 0.449 nan 8.270 nan 0.000 0.440 147 Y N 2.101 122.486 120.300 0.143 0.000 1.979 147 Y HA -0.332 4.218 4.550 -0.000 0.000 0.262 147 Y C 2.108 178.155 175.900 0.245 0.000 1.142 147 Y CA 1.786 60.017 58.100 0.219 0.000 1.096 147 Y CB -0.627 37.850 38.460 0.027 0.000 0.958 147 Y HN 0.010 nan 8.280 nan 0.000 0.484 148 L N -0.699 120.697 121.223 0.289 0.000 2.103 148 L HA -0.373 3.967 4.340 -0.000 0.000 0.215 148 L C 2.585 179.505 176.870 0.084 0.000 1.080 148 L CA 2.164 57.090 54.840 0.144 0.000 0.764 148 L CB -0.826 41.322 42.059 0.148 0.000 0.890 148 L HN 0.422 nan 8.230 nan 0.000 0.435 149 T N -0.832 113.779 114.554 0.094 0.000 2.737 149 T HA -0.133 4.217 4.350 -0.000 0.000 0.265 149 T C 1.674 176.391 174.700 0.029 0.000 1.038 149 T CA 1.492 63.629 62.100 0.061 0.000 1.144 149 T CB -0.043 68.851 68.868 0.044 0.000 0.866 149 T HN 0.352 nan 8.240 nan 0.000 0.434 150 N N 0.783 119.475 118.700 -0.013 0.000 2.106 150 N HA -0.016 4.724 4.740 -0.000 0.000 0.188 150 N C 1.029 176.384 175.510 -0.258 0.000 1.029 150 N CA 1.032 53.958 53.050 -0.207 0.000 0.848 150 N CB -0.476 37.777 38.487 -0.391 0.000 1.007 150 N HN 0.404 nan 8.380 nan 0.000 0.423 151 F N 1.000 120.807 119.950 -0.238 0.000 2.696 151 F HA 0.254 4.781 4.527 -0.000 0.000 0.296 151 F C 0.717 176.405 175.800 -0.185 0.000 1.181 151 F CA -0.254 57.595 58.000 -0.252 0.000 1.411 151 F CB -0.391 38.311 39.000 -0.496 0.000 1.014 151 F HN -0.323 nan 8.300 nan 0.000 0.512 152 S N 0.493 116.222 115.700 0.049 0.000 2.499 152 S HA 0.271 4.741 4.470 -0.000 0.000 0.275 152 S C 1.369 175.905 174.600 -0.106 0.000 1.257 152 S CA -0.570 57.614 58.200 -0.027 0.000 1.050 152 S CB 1.127 64.344 63.200 0.028 0.000 0.937 152 S HN 0.386 nan 8.310 nan 0.000 0.490 153 R N 1.825 122.132 120.500 -0.320 0.000 2.140 153 R HA 0.181 4.521 4.340 -0.000 0.000 0.213 153 R C -0.362 175.876 176.300 -0.103 0.000 1.059 153 R CA 0.819 56.675 56.100 -0.408 0.000 1.000 153 R CB 0.215 29.991 30.300 -0.874 0.000 0.910 153 R HN 0.553 nan 8.270 nan 0.000 0.455 154 F N 0.198 120.084 119.950 -0.106 0.000 2.507 154 F HA 0.466 4.993 4.527 -0.000 0.000 0.328 154 F C 0.604 176.357 175.800 -0.078 0.000 1.136 154 F CA -1.173 56.764 58.000 -0.105 0.000 0.930 154 F CB 1.815 40.775 39.000 -0.067 0.000 1.166 154 F HN -0.305 nan 8.300 nan 0.000 0.436 155 R N 1.078 121.630 120.500 0.086 0.000 2.700 155 R HA 0.224 4.564 4.340 -0.000 0.000 0.377 155 R C -1.335 174.992 176.300 0.046 0.000 1.130 155 R CA -0.394 55.739 56.100 0.054 0.000 1.055 155 R CB 0.212 30.537 30.300 0.042 0.000 1.387 155 R HN 0.465 nan 8.270 nan 0.000 0.580 156 D N 0.709 121.137 120.400 0.046 0.000 2.542 156 D HA 0.021 4.661 4.640 -0.000 0.000 0.252 156 D C 0.391 176.707 176.300 0.027 0.000 1.222 156 D CA -0.531 53.483 54.000 0.023 0.000 0.895 156 D CB 2.002 42.801 40.800 -0.002 0.000 1.207 156 D HN -0.170 nan 8.370 nan 0.000 0.558 157 Q N 1.385 121.200 119.800 0.025 0.000 2.528 157 Q HA -0.208 4.132 4.340 -0.000 0.000 0.217 157 Q C 0.591 176.599 176.000 0.012 0.000 0.988 157 Q CA 1.751 57.568 55.803 0.024 0.000 0.900 157 Q CB 0.193 28.942 28.738 0.019 0.000 0.947 157 Q HN 0.559 nan 8.270 nan 0.000 0.502 158 E N -1.686 118.514 120.200 0.000 0.000 2.038 158 E HA -0.065 4.285 4.350 -0.000 0.000 0.190 158 E C 1.935 178.514 176.600 -0.035 0.000 0.967 158 E CA 1.242 57.632 56.400 -0.017 0.000 0.816 158 E CB -0.403 29.283 29.700 -0.023 0.000 0.784 158 E HN 0.546 nan 8.360 nan 0.000 0.456 159 T N 0.525 115.048 114.554 -0.052 0.000 2.624 159 T HA -0.240 4.110 4.350 -0.000 0.000 0.268 159 T C 2.174 176.813 174.700 -0.101 0.000 1.041 159 T CA 1.677 63.705 62.100 -0.120 0.000 1.159 159 T CB -1.059 67.728 68.868 -0.135 0.000 0.863 159 T HN -0.028 nan 8.240 nan 0.000 0.434 160 V N 2.369 122.295 119.914 0.021 0.000 2.278 160 V HA -0.157 3.963 4.120 -0.000 0.000 0.251 160 V C 3.081 179.201 176.094 0.044 0.000 1.062 160 V CA 2.083 64.445 62.300 0.104 0.000 1.038 160 V CB -1.705 30.180 31.823 0.104 0.000 0.646 160 V HN 0.754 nan 8.190 nan 0.000 0.447 161 G N -0.565 108.240 108.800 0.009 0.000 2.480 161 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.216 161 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.216 161 G C 1.808 176.697 174.900 -0.019 0.000 1.200 161 G CA 1.389 46.489 45.100 -0.001 0.000 0.782 161 G HN 0.653 nan 8.290 nan 0.000 0.554 162 A N 0.117 122.907 122.820 -0.050 0.000 1.884 162 A HA -0.080 4.240 4.320 -0.000 0.000 0.219 162 A C 2.646 180.190 177.584 -0.066 0.000 1.197 162 A CA 2.532 54.529 52.037 -0.067 0.000 0.637 162 A CB -1.024 17.913 19.000 -0.104 0.000 0.827 162 A HN 0.427 nan 8.150 nan 0.000 0.450 163 V N 0.423 120.279 119.914 -0.097 0.000 2.250 163 V HA -0.382 3.738 4.120 -0.000 0.000 0.253 163 V C 2.443 178.550 176.094 0.023 0.000 1.065 163 V CA 2.492 64.762 62.300 -0.050 0.000 1.039 163 V CB -0.905 30.946 31.823 0.047 0.000 0.647 163 V HN 0.616 nan 8.190 nan 0.000 0.446 164 I N -0.552 120.038 120.570 0.033 0.000 2.202 164 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 164 I C 2.695 178.820 176.117 0.014 0.000 1.091 164 I CA 1.657 62.977 61.300 0.033 0.000 1.368 164 I CB -0.617 37.403 38.000 0.033 0.000 1.058 164 I HN 0.355 nan 8.210 nan 0.000 0.410 165 Q N 0.443 120.243 119.800 0.001 0.000 2.135 165 Q HA -0.237 4.103 4.340 -0.000 0.000 0.204 165 Q C 2.251 178.248 176.000 -0.005 0.000 0.981 165 Q CA 1.447 57.248 55.803 -0.004 0.000 0.856 165 Q CB -0.289 28.441 28.738 -0.013 0.000 0.902 165 Q HN 0.390 nan 8.270 nan 0.000 0.425 166 L N 0.812 122.030 121.223 -0.010 0.000 1.955 166 L HA -0.189 4.151 4.340 -0.000 0.000 0.213 166 L C 1.972 178.845 176.870 0.005 0.000 1.072 166 L CA 1.798 56.632 54.840 -0.009 0.000 0.755 166 L CB -0.693 41.354 42.059 -0.021 0.000 0.888 166 L HN 0.197 nan 8.230 nan 0.000 0.432 167 L N -0.571 120.662 121.223 0.016 0.000 2.131 167 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 167 L C 2.039 178.922 176.870 0.022 0.000 1.092 167 L CA 0.798 55.653 54.840 0.024 0.000 0.759 167 L CB -0.892 41.189 42.059 0.037 0.000 0.903 167 L HN 0.217 nan 8.230 nan 0.000 0.435 168 K N 0.564 120.974 120.400 0.017 0.000 2.611 168 K HA -0.013 4.307 4.320 -0.000 0.000 0.193 168 K C 1.861 178.467 176.600 0.010 0.000 1.026 168 K CA 0.843 57.138 56.287 0.013 0.000 1.063 168 K CB -0.143 32.363 32.500 0.010 0.000 0.839 168 K HN 0.460 nan 8.250 nan 0.000 0.505 169 S N -1.452 114.254 115.700 0.010 0.000 2.506 169 S HA -0.069 4.401 4.470 -0.000 0.000 0.219 169 S C 1.893 176.500 174.600 0.012 0.000 1.031 169 S CA 0.525 58.730 58.200 0.008 0.000 0.911 169 S CB -0.150 63.052 63.200 0.004 0.000 0.812 169 S HN 0.278 nan 8.310 nan 0.000 0.497 170 T N -0.766 113.798 114.554 0.017 0.000 2.929 170 T HA 0.175 4.525 4.350 -0.000 0.000 0.271 170 T C 1.865 176.580 174.700 0.026 0.000 1.085 170 T CA 1.337 63.450 62.100 0.022 0.000 1.125 170 T CB -1.301 67.584 68.868 0.028 0.000 0.874 170 T HN 1.373 nan 8.240 nan 0.000 0.494 171 G N 1.159 109.973 108.800 0.024 0.000 2.168 171 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.257 171 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.257 171 G C 0.050 174.975 174.900 0.041 0.000 0.997 171 G CA 0.503 45.618 45.100 0.025 0.000 0.708 171 G HN 0.665 nan 8.290 nan 0.000 0.520 172 L N -0.353 120.901 121.223 0.053 0.000 2.479 172 L HA 0.392 4.732 4.340 -0.000 0.000 0.248 172 L C 1.448 178.389 176.870 0.119 0.000 1.205 172 L CA -1.132 53.760 54.840 0.087 0.000 0.817 172 L CB 0.370 42.479 42.059 0.083 0.000 1.162 172 L HN 0.279 nan 8.230 nan 0.000 0.486 173 H N 1.207 120.316 119.070 0.065 0.000 2.652 173 H HA 0.094 4.650 4.556 -0.000 0.000 0.349 173 H C -1.979 173.411 175.328 0.104 0.000 1.099 173 H CA -1.740 54.361 56.048 0.088 0.000 1.417 173 H CB 1.770 31.598 29.762 0.110 0.000 1.457 173 H HN 0.234 nan 8.280 nan 0.000 0.568 174 P HA -0.223 nan 4.420 nan 0.000 0.218 174 P C 1.376 178.855 177.300 0.299 0.000 1.152 174 P CA 1.389 64.568 63.100 0.133 0.000 0.857 174 P CB -0.147 31.558 31.700 0.009 0.000 0.787 175 F N 0.458 120.684 119.950 0.460 0.000 2.146 175 F HA -0.139 4.388 4.527 -0.000 0.000 0.298 175 F C 2.001 177.860 175.800 0.099 0.000 1.096 175 F CA 1.541 59.664 58.000 0.205 0.000 1.275 175 F CB -0.478 38.553 39.000 0.052 0.000 1.008 175 F HN -0.078 nan 8.300 nan 0.000 0.480 176 E N -0.234 120.083 120.200 0.194 0.000 2.015 176 E HA -0.177 4.172 4.350 -0.000 0.000 0.191 176 E C 2.224 178.813 176.600 -0.018 0.000 0.991 176 E CA 1.635 58.059 56.400 0.041 0.000 0.802 176 E CB -0.624 29.146 29.700 0.118 0.000 0.759 176 E HN 0.183 nan 8.360 nan 0.000 0.447 177 V N 1.560 121.505 119.914 0.051 0.000 2.511 177 V HA -0.361 3.759 4.120 -0.000 0.000 0.257 177 V C 2.118 178.204 176.094 -0.013 0.000 1.088 177 V CA 1.990 64.308 62.300 0.029 0.000 1.098 177 V CB -0.876 30.977 31.823 0.050 0.000 0.674 177 V HN 0.363 nan 8.190 nan 0.000 0.470 178 A N -1.358 121.422 122.820 -0.067 0.000 1.850 178 A HA -0.102 4.218 4.320 -0.000 0.000 0.212 178 A C 2.178 179.653 177.584 -0.183 0.000 1.208 178 A CA 0.943 52.907 52.037 -0.121 0.000 0.609 178 A CB -0.459 18.443 19.000 -0.163 0.000 0.860 178 A HN 0.438 nan 8.150 nan 0.000 0.448 179 Q N -0.020 119.592 119.800 -0.313 0.000 2.112 179 Q HA -0.160 4.180 4.340 -0.000 0.000 0.206 179 Q C 2.139 178.053 176.000 -0.142 0.000 0.987 179 Q CA 1.421 57.053 55.803 -0.283 0.000 0.858 179 Q CB -0.596 27.913 28.738 -0.382 0.000 0.905 179 Q HN 0.684 nan 8.270 nan 0.000 0.420 180 L N -0.349 120.819 121.223 -0.092 0.000 2.131 180 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 180 L C 2.252 179.113 176.870 -0.014 0.000 1.092 180 L CA 1.103 55.923 54.840 -0.033 0.000 0.759 180 L CB -0.659 41.398 42.059 -0.003 0.000 0.903 180 L HN 0.294 nan 8.230 nan 0.000 0.435 181 G N -0.674 108.108 108.800 -0.029 0.000 2.414 181 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.215 181 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.215 181 G C 1.505 176.322 174.900 -0.139 0.000 1.188 181 G CA 0.814 45.906 45.100 -0.013 0.000 0.783 181 G HN 0.488 nan 8.290 nan 0.000 0.537 182 S N -0.436 115.170 115.700 -0.156 0.000 2.605 182 S HA 0.450 4.920 4.470 -0.000 0.000 0.217 182 S C 0.396 174.917 174.600 -0.132 0.000 0.958 182 S CA -0.311 57.775 58.200 -0.190 0.000 0.919 182 S CB 0.025 63.134 63.200 -0.151 0.000 0.780 182 S HN 0.119 nan 8.310 nan 0.000 0.507 183 L N 2.209 123.374 121.223 -0.095 0.000 2.343 183 L HA 0.612 4.952 4.340 -0.000 0.000 0.278 183 L C 0.036 176.890 176.870 -0.025 0.000 0.996 183 L CA -0.881 53.927 54.840 -0.054 0.000 0.831 183 L CB 1.627 43.656 42.059 -0.049 0.000 1.232 183 L HN 0.215 nan 8.230 nan 0.000 0.413 184 A N 3.118 125.931 122.820 -0.011 0.000 2.522 184 A HA 0.374 4.694 4.320 -0.000 0.000 0.256 184 A C -0.302 177.291 177.584 0.015 0.000 1.086 184 A CA 0.144 52.188 52.037 0.011 0.000 0.763 184 A CB -0.214 18.796 19.000 0.017 0.000 1.024 184 A HN 0.771 nan 8.150 nan 0.000 0.502 185 C N 2.382 121.695 119.300 0.021 0.000 2.782 185 C HA 0.478 4.938 4.460 -0.000 0.000 0.328 185 C C 0.562 175.564 174.990 0.019 0.000 1.145 185 C CA -0.749 58.280 59.018 0.017 0.000 1.358 185 C CB 1.788 29.536 27.740 0.013 0.000 1.841 185 C HN 1.013 nan 8.230 nan 0.000 0.477 186 D N 0.860 121.269 120.400 0.016 0.000 2.845 186 D HA 0.061 4.701 4.640 -0.000 0.000 0.272 186 D C 0.448 176.755 176.300 0.012 0.000 1.275 186 D CA 0.861 54.870 54.000 0.014 0.000 1.029 186 D CB -0.368 40.439 40.800 0.013 0.000 1.131 186 D HN 0.599 nan 8.370 nan 0.000 0.423 187 T N 1.117 115.677 114.554 0.011 0.000 2.926 187 T HA 0.328 4.678 4.350 -0.000 0.000 0.307 187 T C 1.223 175.929 174.700 0.010 0.000 1.059 187 T CA -0.067 62.039 62.100 0.010 0.000 1.122 187 T CB 1.591 70.464 68.868 0.009 0.000 0.972 187 T HN 0.134 nan 8.240 nan 0.000 0.545 188 A N 1.211 124.037 122.820 0.010 0.000 2.070 188 A HA -0.117 4.203 4.320 -0.000 0.000 0.220 188 A C 2.100 179.690 177.584 0.010 0.000 1.159 188 A CA 1.373 53.416 52.037 0.010 0.000 0.656 188 A CB -0.538 18.468 19.000 0.010 0.000 0.800 188 A HN 0.947 nan 8.150 nan 0.000 0.453 189 D N -0.233 120.173 120.400 0.009 0.000 2.084 189 D HA -0.194 4.446 4.640 -0.000 0.000 0.196 189 D C 1.885 178.191 176.300 0.009 0.000 0.985 189 D CA 1.545 55.550 54.000 0.009 0.000 0.826 189 D CB -0.223 40.581 40.800 0.008 0.000 0.978 189 D HN 0.640 nan 8.370 nan 0.000 0.456 190 E N -0.120 120.086 120.200 0.009 0.000 2.160 190 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 190 E C 1.803 178.408 176.600 0.009 0.000 0.991 190 E CA 1.116 57.521 56.400 0.010 0.000 0.810 190 E CB -0.005 29.701 29.700 0.010 0.000 0.742 190 E HN 0.279 nan 8.360 nan 0.000 0.466 191 A N 1.542 124.368 122.820 0.010 0.000 1.832 191 A HA -0.105 4.215 4.320 -0.000 0.000 0.214 191 A C 1.961 179.551 177.584 0.011 0.000 1.242 191 A CA 1.225 53.267 52.037 0.009 0.000 0.603 191 A CB -0.378 18.628 19.000 0.011 0.000 0.902 191 A HN 0.077 nan 8.150 nan 0.000 0.455 192 K N -0.398 120.009 120.400 0.013 0.000 2.293 192 K HA -0.181 4.138 4.320 -0.000 0.000 0.204 192 K C 1.878 178.486 176.600 0.014 0.000 1.045 192 K CA 1.697 57.993 56.287 0.014 0.000 0.933 192 K CB -0.622 31.887 32.500 0.013 0.000 0.736 192 K HN 0.554 nan 8.250 nan 0.000 0.463 193 T N 0.603 115.164 114.554 0.012 0.000 2.978 193 T HA 0.079 4.429 4.350 -0.000 0.000 0.262 193 T C 1.631 176.339 174.700 0.012 0.000 1.063 193 T CA 0.309 62.415 62.100 0.011 0.000 1.140 193 T CB 0.195 69.069 68.868 0.009 0.000 0.886 193 T HN 0.101 nan 8.240 nan 0.000 0.470 194 L N 0.189 121.420 121.223 0.012 0.000 2.585 194 L HA 0.461 4.801 4.340 -0.000 0.000 0.226 194 L C 0.463 177.345 176.870 0.021 0.000 1.113 194 L CA 0.378 55.226 54.840 0.013 0.000 0.876 194 L CB 0.367 42.430 42.059 0.006 0.000 1.072 194 L HN 0.208 nan 8.230 nan 0.000 0.468 195 I N 1.089 121.672 120.570 0.022 0.000 2.953 195 I HA 0.141 4.311 4.170 -0.000 0.000 0.325 195 I C -1.388 174.751 176.117 0.037 0.000 1.421 195 I CA -1.061 60.261 61.300 0.036 0.000 0.845 195 I CB 1.063 39.074 38.000 0.019 0.000 2.186 195 I HN -0.141 nan 8.210 nan 0.000 0.604 196 P HA -0.237 nan 4.420 nan 0.000 0.218 196 P C 1.445 178.757 177.300 0.021 0.000 1.150 196 P CA 1.531 64.644 63.100 0.021 0.000 0.841 196 P CB 0.182 31.890 31.700 0.014 0.000 0.784 197 S N 0.347 116.065 115.700 0.030 0.000 2.389 197 S HA -0.187 4.283 4.470 -0.000 0.000 0.231 197 S C 1.940 176.558 174.600 0.030 0.000 1.052 197 S CA 1.260 59.474 58.200 0.023 0.000 1.053 197 S CB -1.158 62.069 63.200 0.045 0.000 0.886 197 S HN 0.164 nan 8.310 nan 0.000 0.456 198 L N 1.117 122.362 121.223 0.035 0.000 1.863 198 L HA -0.159 4.181 4.340 -0.000 0.000 0.225 198 L C 1.870 178.755 176.870 0.025 0.000 1.098 198 L CA 1.072 55.932 54.840 0.033 0.000 0.814 198 L CB -0.990 41.087 42.059 0.030 0.000 0.888 198 L HN 0.242 nan 8.230 nan 0.000 0.431 199 N N -0.795 117.917 118.700 0.020 0.000 3.586 199 N HA -0.305 4.435 4.740 -0.000 0.000 0.205 199 N C 1.095 176.614 175.510 0.016 0.000 0.178 199 N CA 2.535 55.595 53.050 0.016 0.000 2.824 199 N CB -1.296 37.199 38.487 0.013 0.000 1.219 199 N HN 0.479 nan 8.380 nan 0.000 0.364 200 N N 1.150 119.860 118.700 0.017 0.000 2.432 200 N HA 0.079 4.819 4.740 -0.000 0.000 0.174 200 N C 1.346 176.868 175.510 0.020 0.000 1.037 200 N CA 0.491 53.551 53.050 0.016 0.000 0.892 200 N CB 0.034 38.530 38.487 0.015 0.000 1.049 200 N HN 0.488 nan 8.380 nan 0.000 0.442 201 K N 0.861 121.276 120.400 0.025 0.000 2.127 201 K HA -0.053 4.267 4.320 -0.000 0.000 0.208 201 K C 0.831 177.447 176.600 0.026 0.000 1.047 201 K CA 0.887 57.192 56.287 0.030 0.000 0.927 201 K CB 0.529 33.053 32.500 0.040 0.000 0.716 201 K HN 0.222 nan 8.250 nan 0.000 0.450 202 I N 0.572 121.156 120.570 0.023 0.000 2.607 202 I HA 0.041 4.211 4.170 -0.000 0.000 0.290 202 I C -0.475 175.651 176.117 0.016 0.000 1.129 202 I CA -0.774 60.538 61.300 0.020 0.000 1.042 202 I CB 1.944 39.958 38.000 0.022 0.000 1.242 202 I HN 0.061 nan 8.210 nan 0.000 0.421 203 S N 4.462 120.171 115.700 0.013 0.000 2.566 203 S HA 0.010 4.480 4.470 -0.000 0.000 0.280 203 S C 0.730 175.336 174.600 0.011 0.000 1.343 203 S CA -0.119 58.087 58.200 0.011 0.000 1.036 203 S CB 0.950 64.155 63.200 0.009 0.000 0.866 203 S HN 0.697 nan 8.310 nan 0.000 0.526 204 D N 1.447 121.852 120.400 0.009 0.000 2.092 204 D HA -0.115 4.525 4.640 -0.000 0.000 0.193 204 D C 1.428 177.733 176.300 0.008 0.000 0.994 204 D CA 1.633 55.638 54.000 0.009 0.000 0.828 204 D CB -0.336 40.469 40.800 0.008 0.000 0.963 204 D HN 0.679 nan 8.370 nan 0.000 0.450 205 D N 0.527 120.931 120.400 0.007 0.000 2.097 205 D HA -0.122 4.518 4.640 -0.000 0.000 0.197 205 D C 1.987 178.290 176.300 0.006 0.000 0.984 205 D CA 0.629 54.633 54.000 0.006 0.000 0.826 205 D CB -0.158 40.644 40.800 0.004 0.000 0.973 205 D HN 0.168 nan 8.370 nan 0.000 0.460 206 E N 0.548 120.752 120.200 0.007 0.000 2.085 206 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 206 E C 2.168 178.773 176.600 0.008 0.000 0.994 206 E CA 0.401 56.805 56.400 0.007 0.000 0.801 206 E CB -0.216 29.489 29.700 0.008 0.000 0.743 206 E HN 0.224 nan 8.360 nan 0.000 0.453 207 L N 0.879 122.108 121.223 0.010 0.000 2.217 207 L HA -0.027 4.313 4.340 -0.000 0.000 0.211 207 L C 1.941 178.818 176.870 0.011 0.000 1.107 207 L CA 1.746 56.593 54.840 0.013 0.000 0.783 207 L CB -0.278 41.790 42.059 0.015 0.000 0.919 207 L HN -0.022 nan 8.230 nan 0.000 0.442 208 E N -0.810 119.395 120.200 0.009 0.000 2.216 208 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 208 E C 2.182 178.785 176.600 0.006 0.000 0.988 208 E CA 0.340 56.745 56.400 0.008 0.000 0.834 208 E CB 0.118 29.822 29.700 0.007 0.000 0.772 208 E HN 0.476 nan 8.360 nan 0.000 0.479 209 R N 0.291 120.794 120.500 0.004 0.000 2.075 209 R HA -0.122 4.218 4.340 -0.000 0.000 0.230 209 R C 2.416 178.717 176.300 0.001 0.000 1.140 209 R CA 1.644 57.744 56.100 0.001 0.000 0.928 209 R CB -0.447 29.853 30.300 -0.000 0.000 0.834 209 R HN 0.199 nan 8.270 nan 0.000 0.429 210 I N 1.247 121.819 120.570 0.003 0.000 2.091 210 I HA -0.405 3.765 4.170 -0.000 0.000 0.240 210 I C 2.425 178.547 176.117 0.008 0.000 1.046 210 I CA 1.630 62.933 61.300 0.005 0.000 1.306 210 I CB -0.562 37.445 38.000 0.011 0.000 1.018 210 I HN 0.204 nan 8.210 nan 0.000 0.404 211 L N 0.391 121.622 121.223 0.014 0.000 2.034 211 L HA -0.304 4.036 4.340 -0.000 0.000 0.217 211 L C 2.641 179.520 176.870 0.016 0.000 1.077 211 L CA 1.857 56.709 54.840 0.020 0.000 0.769 211 L CB -0.586 41.484 42.059 0.018 0.000 0.890 211 L HN 0.246 nan 8.230 nan 0.000 0.435 212 K N -0.831 119.572 120.400 0.005 0.000 2.009 212 K HA -0.198 4.122 4.320 -0.000 0.000 0.210 212 K C 2.123 178.715 176.600 -0.012 0.000 1.049 212 K CA 1.289 57.576 56.287 -0.001 0.000 0.929 212 K CB -0.281 32.216 32.500 -0.005 0.000 0.714 212 K HN 0.152 nan 8.250 nan 0.000 0.440 213 E N 0.927 121.115 120.200 -0.020 0.000 2.118 213 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 213 E C 1.989 178.551 176.600 -0.062 0.000 0.992 213 E CA 0.824 57.199 56.400 -0.042 0.000 0.804 213 E CB -0.066 29.610 29.700 -0.039 0.000 0.741 213 E HN 0.172 nan 8.360 nan 0.000 0.458 214 L N 0.747 121.954 121.223 -0.027 0.000 2.017 214 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 214 L C 2.236 179.110 176.870 0.006 0.000 1.073 214 L CA 1.565 56.404 54.840 -0.002 0.000 0.745 214 L CB -1.163 40.946 42.059 0.083 0.000 0.894 214 L HN 0.058 nan 8.230 nan 0.000 0.432 215 S N -0.047 115.665 115.700 0.020 0.000 2.447 215 S HA -0.090 4.380 4.470 -0.000 0.000 0.233 215 S C 1.561 176.154 174.600 -0.012 0.000 1.006 215 S CA 0.684 58.900 58.200 0.026 0.000 0.957 215 S CB -0.165 63.048 63.200 0.021 0.000 0.773 215 S HN 0.502 nan 8.310 nan 0.000 0.507 216 N N 2.147 120.818 118.700 -0.048 0.000 2.176 216 N HA 0.139 4.879 4.740 -0.000 0.000 0.187 216 N C 1.712 177.154 175.510 -0.114 0.000 1.043 216 N CA 0.793 53.804 53.050 -0.065 0.000 0.851 216 N CB -0.736 37.712 38.487 -0.064 0.000 1.018 216 N HN 0.283 nan 8.380 nan 0.000 0.436 217 L N 1.505 122.617 121.223 -0.185 0.000 2.270 217 L HA -0.130 4.210 4.340 -0.000 0.000 0.217 217 L C 0.960 177.593 176.870 -0.396 0.000 1.107 217 L CA 0.593 55.245 54.840 -0.314 0.000 0.772 217 L CB -0.744 41.047 42.059 -0.448 0.000 0.902 217 L HN 0.317 nan 8.230 nan 0.000 0.439 218 E N 1.597 121.653 120.200 -0.240 0.000 2.558 218 E HA -0.092 4.258 4.350 -0.000 0.000 0.235 218 E C 0.133 176.727 176.600 -0.010 0.000 1.217 218 E CA -0.240 56.179 56.400 0.031 0.000 0.955 218 E CB 0.027 29.803 29.700 0.127 0.000 1.027 218 E HN 0.049 nan 8.360 nan 0.000 0.491 219 T N 3.781 118.333 114.554 -0.005 0.000 2.923 219 T HA -0.088 4.262 4.350 -0.000 0.000 0.309 219 T C 0.619 175.228 174.700 -0.153 0.000 1.059 219 T CA 0.135 62.186 62.100 -0.082 0.000 1.133 219 T CB 0.317 69.139 68.868 -0.077 0.000 1.053 219 T HN 0.447 nan 8.240 nan 0.000 0.530 220 L N 2.390 123.534 121.223 -0.132 0.000 2.598 220 L HA 0.494 4.834 4.340 -0.000 0.000 0.202 220 L C -0.674 176.090 176.870 -0.178 0.000 1.190 220 L CA -0.514 54.267 54.840 -0.098 0.000 0.869 220 L CB 0.448 42.493 42.059 -0.023 0.000 1.529 220 L HN 0.608 nan 8.230 nan 0.000 0.520 221 Y N 0.000 120.302 120.300 0.004 0.000 2.660 221 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 221 Y CA 0.000 58.096 58.100 -0.007 0.000 1.940 221 Y CB 0.000 38.449 38.460 -0.019 0.000 1.050 221 Y HN 0.000 nan 8.280 nan 0.000 0.758