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 2xtg_1_G DATA FIRST_RESID 2 DATA SEQUENCE PLDVALKRKY YEEVRPELIR RFGYQNVWEV PRLEKVVINQ GLGEAKEDAR DATA SEQUENCE ILEKAAQELA LITGQKPAVT RAKKSISNFK LRKGMPIGLR VTLRRDRMWI DATA SEQUENCE FLEKLLNVAL PRIRDFRGLN PNSFDGRGNY NLGLREQLIF PEITYDMVDA DATA SEQUENCE LRGMDIAVVT TAETDEEARA LLELLGFPFR K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.301 177.300 0.002 0.000 1.155 2 P CA 0.000 63.095 63.100 -0.009 0.000 0.800 2 P CB 0.000 31.682 31.700 -0.030 0.000 0.726 3 L N 0.076 121.304 121.223 0.008 0.000 3.128 3 L HA 0.233 4.573 4.340 -0.000 0.000 0.277 3 L C -0.383 176.497 176.870 0.015 0.000 1.171 3 L CA 1.046 55.898 54.840 0.019 0.000 1.008 3 L CB -0.300 41.783 42.059 0.039 0.000 1.442 3 L HN 0.689 nan 8.230 nan 0.000 0.584 4 D N 1.308 121.706 120.400 -0.004 0.000 4.693 4 D HA -0.203 4.436 4.640 -0.000 0.000 0.059 4 D C -0.807 175.493 176.300 0.001 0.000 0.878 4 D CA 1.126 55.112 54.000 -0.024 0.000 0.488 4 D CB 0.090 40.869 40.800 -0.036 0.000 1.081 4 D HN 0.049 nan 8.370 nan 0.000 0.547 5 V N 1.794 121.708 119.914 0.000 0.000 2.638 5 V HA 0.603 4.723 4.120 -0.000 0.000 0.306 5 V C 1.763 177.881 176.094 0.041 0.000 1.052 5 V CA -0.440 61.891 62.300 0.052 0.000 0.885 5 V CB 0.674 32.571 31.823 0.124 0.000 0.999 5 V HN 0.981 nan 8.190 nan 0.000 0.424 6 A N 3.891 126.743 122.820 0.052 0.000 2.033 6 A HA -0.300 4.020 4.320 -0.000 0.000 0.282 6 A C 1.906 179.528 177.584 0.063 0.000 2.983 6 A CA 3.063 55.133 52.037 0.055 0.000 0.987 6 A CB -1.355 17.685 19.000 0.067 0.000 0.716 6 A HN 0.947 nan 8.150 nan 0.000 0.495 7 L N -1.421 119.874 121.223 0.120 0.000 2.026 7 L HA -0.398 3.941 4.340 -0.000 0.000 0.231 7 L C 2.572 179.449 176.870 0.011 0.000 1.095 7 L CA 2.618 57.565 54.840 0.179 0.000 0.810 7 L CB -0.703 41.617 42.059 0.436 0.000 0.909 7 L HN 0.680 nan 8.230 nan 0.000 0.444 8 K N 0.048 120.274 120.400 -0.290 0.000 2.031 8 K HA -0.315 4.005 4.320 -0.000 0.000 0.228 8 K C 2.145 178.754 176.600 0.015 0.000 1.050 8 K CA 2.474 58.431 56.287 -0.549 0.000 0.980 8 K CB -0.445 31.792 32.500 -0.438 0.000 0.738 8 K HN 0.161 nan 8.250 nan 0.000 0.451 9 R N -0.125 120.402 120.500 0.045 0.000 2.062 9 R HA -0.140 4.200 4.340 -0.000 0.000 0.231 9 R C 2.176 178.534 176.300 0.097 0.000 1.136 9 R CA 2.003 58.160 56.100 0.096 0.000 0.948 9 R CB -0.333 29.983 30.300 0.026 0.000 0.845 9 R HN 0.050 nan 8.270 nan 0.000 0.430 10 K N -0.274 120.173 120.400 0.078 0.000 2.189 10 K HA -0.242 4.078 4.320 -0.000 0.000 0.207 10 K C 1.786 178.464 176.600 0.129 0.000 1.046 10 K CA 1.843 58.185 56.287 0.092 0.000 0.928 10 K CB -0.555 32.000 32.500 0.092 0.000 0.720 10 K HN 0.344 nan 8.250 nan 0.000 0.458 11 Y N -0.760 119.533 120.300 -0.011 0.000 2.134 11 Y HA -0.134 4.416 4.550 -0.000 0.000 0.283 11 Y C 1.689 177.534 175.900 -0.092 0.000 1.108 11 Y CA 1.347 59.416 58.100 -0.051 0.000 1.096 11 Y CB -0.965 37.405 38.460 -0.149 0.000 1.005 11 Y HN 0.054 nan 8.280 nan 0.000 0.487 12 Y N 1.622 121.777 120.300 -0.242 0.000 2.014 12 Y HA -0.272 4.278 4.550 -0.000 0.000 0.272 12 Y C 1.737 177.491 175.900 -0.244 0.000 1.164 12 Y CA 2.208 60.078 58.100 -0.383 0.000 1.114 12 Y CB -1.053 37.284 38.460 -0.206 0.000 0.961 12 Y HN 0.411 nan 8.280 nan 0.000 0.489 13 E N 0.614 120.842 120.200 0.047 0.000 2.261 13 E HA 0.155 4.505 4.350 -0.000 0.000 0.308 13 E C 0.048 176.646 176.600 -0.003 0.000 1.400 13 E CA 0.259 56.663 56.400 0.007 0.000 1.542 13 E CB 0.118 29.824 29.700 0.010 0.000 1.369 13 E HN 0.579 nan 8.360 nan 0.000 0.493 14 E N -0.158 120.028 120.200 -0.023 0.000 2.115 14 E HA -0.108 4.242 4.350 -0.000 0.000 0.278 14 E C 1.180 177.779 176.600 -0.001 0.000 1.063 14 E CA 0.478 56.878 56.400 -0.000 0.000 2.054 14 E CB -0.232 29.485 29.700 0.028 0.000 2.945 14 E HN 0.177 nan 8.360 nan 0.000 1.097 15 V N 2.838 122.756 119.914 0.006 0.000 2.223 15 V HA -0.224 3.895 4.120 -0.000 0.000 0.244 15 V C 2.332 178.417 176.094 -0.015 0.000 1.045 15 V CA 2.042 64.370 62.300 0.047 0.000 1.000 15 V CB -0.681 31.238 31.823 0.160 0.000 0.635 15 V HN 0.245 nan 8.190 nan 0.000 0.445 16 R N 0.501 120.888 120.500 -0.189 0.000 2.143 16 R HA -0.182 4.158 4.340 -0.000 0.000 0.239 16 R C 0.378 176.648 176.300 -0.050 0.000 1.126 16 R CA 2.690 58.673 56.100 -0.195 0.000 0.927 16 R CB -2.348 27.745 30.300 -0.345 0.000 0.860 16 R HN 0.499 nan 8.270 nan 0.000 0.433 17 P HA -0.112 nan 4.420 nan 0.000 0.222 17 P C 0.896 178.208 177.300 0.021 0.000 1.147 17 P CA 1.177 64.272 63.100 -0.008 0.000 0.790 17 P CB 0.138 31.828 31.700 -0.018 0.000 0.780 18 E N 0.481 120.698 120.200 0.028 0.000 2.060 18 E HA -0.017 4.333 4.350 -0.000 0.000 0.189 18 E C 2.142 178.790 176.600 0.080 0.000 0.974 18 E CA 0.677 57.102 56.400 0.042 0.000 0.808 18 E CB -1.214 28.511 29.700 0.042 0.000 0.768 18 E HN 0.117 nan 8.360 nan 0.000 0.453 19 L N 0.482 121.790 121.223 0.142 0.000 2.353 19 L HA -0.087 4.252 4.340 -0.000 0.000 0.220 19 L C 2.110 179.194 176.870 0.356 0.000 1.133 19 L CA 0.481 55.488 54.840 0.277 0.000 0.798 19 L CB -0.238 42.029 42.059 0.347 0.000 0.922 19 L HN 0.252 nan 8.230 nan 0.000 0.445 20 I N -0.759 119.960 120.570 0.248 0.000 2.141 20 I HA -0.287 3.883 4.170 -0.000 0.000 0.236 20 I C 2.761 178.933 176.117 0.091 0.000 1.071 20 I CA 0.993 62.438 61.300 0.243 0.000 1.345 20 I CB -0.425 37.663 38.000 0.146 0.000 1.066 20 I HN 0.234 nan 8.210 nan 0.000 0.406 21 R N 1.011 121.537 120.500 0.044 0.000 2.113 21 R HA -0.237 4.103 4.340 -0.000 0.000 0.244 21 R C 2.543 178.803 176.300 -0.067 0.000 1.142 21 R CA 1.637 57.731 56.100 -0.011 0.000 0.953 21 R CB -0.208 30.085 30.300 -0.013 0.000 0.860 21 R HN 0.206 nan 8.270 nan 0.000 0.438 22 R N 0.021 120.468 120.500 -0.088 0.000 2.235 22 R HA -0.202 4.137 4.340 -0.000 0.000 0.222 22 R C 2.212 178.265 176.300 -0.412 0.000 1.095 22 R CA 2.293 58.223 56.100 -0.285 0.000 0.863 22 R CB -1.202 28.896 30.300 -0.336 0.000 0.824 22 R HN 0.303 nan 8.270 nan 0.000 0.432 23 F N -0.597 119.215 119.950 -0.229 0.000 2.615 23 F HA 0.213 4.739 4.527 -0.000 0.000 0.297 23 F C 1.258 176.811 175.800 -0.412 0.000 1.124 23 F CA 0.594 58.371 58.000 -0.372 0.000 1.451 23 F CB -0.340 38.306 39.000 -0.590 0.000 1.103 23 F HN 0.401 nan 8.300 nan 0.000 0.569 24 G N 0.721 109.399 108.800 -0.203 0.000 2.883 24 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.219 24 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.219 24 G C -0.939 173.856 174.900 -0.175 0.000 0.908 24 G CA -0.733 44.289 45.100 -0.130 0.000 0.978 24 G HN 0.215 nan 8.290 nan 0.000 0.365 25 Y N 0.834 121.185 120.300 0.085 0.000 2.496 25 Y HA 0.618 5.168 4.550 -0.000 0.000 0.331 25 Y C 1.365 177.289 175.900 0.040 0.000 1.140 25 Y CA -0.950 57.187 58.100 0.062 0.000 1.166 25 Y CB 1.506 39.998 38.460 0.053 0.000 1.249 25 Y HN 0.422 nan 8.280 nan 0.000 0.479 26 Q N -0.154 119.776 119.800 0.218 0.000 2.606 26 Q HA 0.097 4.437 4.340 -0.000 0.000 0.215 26 Q C -0.085 175.973 176.000 0.097 0.000 0.908 26 Q CA 0.186 56.062 55.803 0.122 0.000 0.908 26 Q CB 0.001 28.797 28.738 0.097 0.000 1.120 26 Q HN 0.533 nan 8.270 nan 0.000 0.628 27 N N 1.810 120.572 118.700 0.104 0.000 2.520 27 N HA 0.049 4.788 4.740 -0.000 0.000 0.273 27 N C 1.213 176.720 175.510 -0.005 0.000 1.155 27 N CA 0.103 53.202 53.050 0.081 0.000 0.967 27 N CB 1.748 40.314 38.487 0.132 0.000 1.092 27 N HN -0.134 nan 8.380 nan 0.000 0.457 28 V N 3.173 123.020 119.914 -0.111 0.000 2.453 28 V HA -0.222 3.898 4.120 -0.000 0.000 0.252 28 V C 1.339 177.161 176.094 -0.455 0.000 1.068 28 V CA 1.605 63.700 62.300 -0.342 0.000 1.070 28 V CB -0.538 30.933 31.823 -0.587 0.000 0.664 28 V HN 0.721 nan 8.190 nan 0.000 0.461 29 W N -0.297 120.991 121.300 -0.021 0.000 2.770 29 W HA 0.099 4.759 4.660 -0.000 0.000 0.256 29 W C 2.227 178.686 176.519 -0.101 0.000 1.291 29 W CA 0.392 57.713 57.345 -0.039 0.000 1.396 29 W CB -0.120 29.334 29.460 -0.011 0.000 1.114 29 W HN 0.186 nan 8.180 nan 0.000 0.637 30 E N 0.904 121.134 120.200 0.050 0.000 2.455 30 E HA -0.133 4.217 4.350 -0.000 0.000 0.202 30 E C 0.649 176.983 176.600 -0.444 0.000 1.045 30 E CA 0.216 56.586 56.400 -0.049 0.000 0.872 30 E CB 0.065 29.807 29.700 0.070 0.000 0.792 30 E HN -0.015 nan 8.360 nan 0.000 0.542 31 V N 1.742 121.318 119.914 -0.562 0.000 2.863 31 V HA 0.287 4.407 4.120 -0.000 0.000 0.307 31 V C -2.400 173.486 176.094 -0.347 0.000 1.061 31 V CA -2.221 59.556 62.300 -0.872 0.000 1.024 31 V CB 1.635 33.114 31.823 -0.574 0.000 1.049 31 V HN 0.066 nan 8.190 nan 0.000 0.471 32 P HA 0.462 nan 4.420 nan 0.000 0.286 32 P C -1.763 175.596 177.300 0.099 0.000 1.269 32 P CA -0.551 62.524 63.100 -0.040 0.000 0.787 32 P CB 0.959 32.650 31.700 -0.016 0.000 0.920 33 R N 2.517 123.091 120.500 0.123 0.000 2.510 33 R HA 0.373 4.713 4.340 -0.000 0.000 0.287 33 R C -0.623 175.729 176.300 0.087 0.000 1.084 33 R CA -0.840 55.376 56.100 0.194 0.000 0.934 33 R CB 0.140 30.614 30.300 0.291 0.000 1.201 33 R HN 0.236 nan 8.270 nan 0.000 0.431 34 L N 0.459 121.668 121.223 -0.022 0.000 2.525 34 L HA 0.144 4.483 4.340 -0.000 0.000 0.278 34 L C 1.467 178.315 176.870 -0.037 0.000 1.218 34 L CA 0.340 55.132 54.840 -0.080 0.000 0.878 34 L CB 0.305 42.226 42.059 -0.229 0.000 1.127 34 L HN 0.835 nan 8.230 nan 0.000 0.492 35 E N 2.095 122.275 120.200 -0.034 0.000 2.190 35 E HA 0.015 4.365 4.350 -0.000 0.000 0.191 35 E C 0.276 176.843 176.600 -0.055 0.000 0.978 35 E CA 0.560 56.950 56.400 -0.016 0.000 0.839 35 E CB 0.488 30.185 29.700 -0.005 0.000 0.787 35 E HN 0.749 nan 8.360 nan 0.000 0.473 36 K N -1.775 118.564 120.400 -0.101 0.000 2.842 36 K HA 0.262 4.582 4.320 -0.000 0.000 0.293 36 K C -1.764 174.758 176.600 -0.131 0.000 1.068 36 K CA -0.726 55.488 56.287 -0.122 0.000 0.827 36 K CB 1.138 33.587 32.500 -0.085 0.000 1.524 36 K HN -0.094 nan 8.250 nan 0.000 0.368 37 V N 0.666 120.496 119.914 -0.141 0.000 2.817 37 V HA 0.453 4.572 4.120 -0.000 0.000 0.303 37 V C -1.401 174.590 176.094 -0.170 0.000 1.151 37 V CA -0.742 61.487 62.300 -0.117 0.000 0.929 37 V CB 2.089 33.864 31.823 -0.079 0.000 1.030 37 V HN 0.579 nan 8.190 nan 0.000 0.427 38 V N 5.819 125.658 119.914 -0.125 0.000 2.638 38 V HA 0.620 4.739 4.120 -0.000 0.000 0.306 38 V C -0.419 175.613 176.094 -0.104 0.000 1.052 38 V CA -0.625 61.596 62.300 -0.132 0.000 0.885 38 V CB 1.919 33.687 31.823 -0.093 0.000 0.999 38 V HN 0.795 nan 8.190 nan 0.000 0.424 39 I N 1.156 121.647 120.570 -0.132 0.000 2.474 39 I HA 0.645 4.815 4.170 -0.000 0.000 0.294 39 I C -0.488 175.593 176.117 -0.059 0.000 1.005 39 I CA -0.375 60.880 61.300 -0.075 0.000 1.113 39 I CB 1.769 39.713 38.000 -0.093 0.000 1.289 39 I HN 0.707 nan 8.210 nan 0.000 0.436 40 N N 3.891 122.573 118.700 -0.030 0.000 2.402 40 N HA 0.408 5.148 4.740 -0.000 0.000 0.294 40 N C -0.392 175.109 175.510 -0.014 0.000 1.203 40 N CA -0.513 52.520 53.050 -0.028 0.000 0.838 40 N CB 2.481 40.951 38.487 -0.028 0.000 1.306 40 N HN 0.760 nan 8.380 nan 0.000 0.510 41 Q N 0.716 120.506 119.800 -0.018 0.000 2.245 41 Q HA 0.226 4.566 4.340 -0.000 0.000 0.172 41 Q C 0.868 176.857 176.000 -0.019 0.000 0.604 41 Q CA 0.669 56.465 55.803 -0.012 0.000 0.812 41 Q CB 0.439 29.170 28.738 -0.012 0.000 1.149 41 Q HN 0.910 nan 8.270 nan 0.000 0.467 42 G N 1.304 110.091 108.800 -0.022 0.000 3.329 42 G HA2 -0.380 3.579 3.960 -0.000 0.000 0.220 42 G HA3 -0.380 3.579 3.960 -0.000 0.000 0.220 42 G C 0.788 175.673 174.900 -0.025 0.000 1.358 42 G CA 0.601 45.686 45.100 -0.026 0.000 0.856 42 G HN 0.179 nan 8.290 nan 0.000 0.551 43 L N -0.690 120.518 121.223 -0.025 0.000 3.461 43 L HA -0.337 4.003 4.340 -0.000 0.000 0.054 43 L C 2.957 179.810 176.870 -0.028 0.000 4.408 43 L CA 4.262 59.089 54.840 -0.023 0.000 0.544 43 L CB -2.144 39.906 42.059 -0.015 0.000 3.531 43 L HN 2.626 nan 8.230 nan 0.000 0.724 44 G N -0.837 107.950 108.800 -0.021 0.000 2.205 44 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.261 44 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.261 44 G C 0.386 175.283 174.900 -0.005 0.000 0.980 44 G CA 0.623 45.712 45.100 -0.018 0.000 0.632 44 G HN 0.623 nan 8.290 nan 0.000 0.533 45 E N 0.360 120.557 120.200 -0.005 0.000 2.705 45 E HA 0.484 4.834 4.350 -0.000 0.000 0.272 45 E C 1.218 177.823 176.600 0.007 0.000 1.528 45 E CA 0.606 57.009 56.400 0.005 0.000 1.750 45 E CB 0.011 29.712 29.700 0.002 0.000 1.439 45 E HN 0.886 nan 8.360 nan 0.000 0.449 46 A N 0.497 123.322 122.820 0.009 0.000 2.603 46 A HA 0.180 4.500 4.320 -0.000 0.000 0.277 46 A C 1.065 178.656 177.584 0.012 0.000 1.158 46 A CA -0.278 51.764 52.037 0.007 0.000 0.962 46 A CB 0.409 19.410 19.000 0.002 0.000 1.189 46 A HN 0.001 nan 8.150 nan 0.000 0.552 47 K N 1.100 121.511 120.400 0.020 0.000 2.613 47 K HA 0.223 4.542 4.320 -0.000 0.000 0.186 47 K C 0.484 177.095 176.600 0.018 0.000 1.126 47 K CA 0.434 56.736 56.287 0.024 0.000 1.230 47 K CB -0.295 32.229 32.500 0.040 0.000 1.713 47 K HN 0.498 nan 8.250 nan 0.000 0.491 48 E N 0.771 120.983 120.200 0.019 0.000 2.410 48 E HA -0.023 4.327 4.350 -0.000 0.000 0.255 48 E C -0.274 176.332 176.600 0.010 0.000 1.194 48 E CA 0.454 56.861 56.400 0.013 0.000 0.955 48 E CB 0.260 29.967 29.700 0.011 0.000 0.988 48 E HN 0.509 nan 8.360 nan 0.000 0.461 49 D N -0.449 119.955 120.400 0.007 0.000 3.006 49 D HA -0.218 4.421 4.640 -0.000 0.000 0.205 49 D C -1.071 175.231 176.300 0.004 0.000 1.075 49 D CA 1.150 55.153 54.000 0.005 0.000 1.000 49 D CB -1.104 39.699 40.800 0.006 0.000 1.097 49 D HN 0.881 nan 8.370 nan 0.000 0.426 50 A N -0.793 122.030 122.820 0.004 0.000 2.406 50 A HA 0.021 4.341 4.320 -0.000 0.000 0.675 50 A C -0.198 177.388 177.584 0.003 0.000 0.167 50 A CA 0.988 53.027 52.037 0.003 0.000 0.098 50 A CB -0.226 18.775 19.000 0.002 0.000 3.910 50 A HN 0.333 nan 8.150 nan 0.000 0.539 51 R N 2.403 122.905 120.500 0.003 0.000 2.670 51 R HA 0.695 5.034 4.340 -0.000 0.000 0.289 51 R C 0.678 176.978 176.300 -0.000 0.000 0.965 51 R CA -0.770 55.331 56.100 0.002 0.000 0.899 51 R CB 1.217 31.520 30.300 0.004 0.000 1.173 51 R HN 0.677 nan 8.270 nan 0.000 0.456 52 I N 1.224 121.793 120.570 -0.001 0.000 4.056 52 I HA 0.032 4.202 4.170 -0.000 0.000 0.232 52 I C 1.338 177.452 176.117 -0.005 0.000 1.031 52 I CA 0.010 61.309 61.300 -0.003 0.000 1.571 52 I CB -0.503 37.495 38.000 -0.003 0.000 1.470 52 I HN 0.433 nan 8.210 nan 0.000 0.463 53 L N 2.017 123.237 121.223 -0.005 0.000 3.936 53 L HA -0.253 4.087 4.340 -0.000 0.000 0.453 53 L C 1.209 178.074 176.870 -0.008 0.000 1.158 53 L CA 0.831 55.668 54.840 -0.006 0.000 0.831 53 L CB -1.556 40.500 42.059 -0.005 0.000 1.746 53 L HN 0.577 nan 8.230 nan 0.000 0.912 54 E N -1.005 119.190 120.200 -0.009 0.000 2.431 54 E HA -0.061 4.289 4.350 -0.000 0.000 0.200 54 E C 1.891 178.484 176.600 -0.012 0.000 0.995 54 E CA 0.013 56.407 56.400 -0.011 0.000 0.915 54 E CB 0.471 30.165 29.700 -0.010 0.000 0.930 54 E HN 0.342 nan 8.360 nan 0.000 0.496 55 K N 1.505 121.899 120.400 -0.010 0.000 2.044 55 K HA 0.042 4.361 4.320 -0.000 0.000 0.204 55 K C 1.895 178.489 176.600 -0.010 0.000 1.049 55 K CA 1.169 57.450 56.287 -0.010 0.000 0.945 55 K CB -0.093 32.402 32.500 -0.008 0.000 0.724 55 K HN 0.056 nan 8.250 nan 0.000 0.440 56 A N 0.889 123.704 122.820 -0.009 0.000 2.178 56 A HA -0.010 4.310 4.320 -0.000 0.000 0.218 56 A C 2.051 179.628 177.584 -0.011 0.000 1.157 56 A CA 1.643 53.675 52.037 -0.008 0.000 0.689 56 A CB -0.463 18.533 19.000 -0.006 0.000 0.787 56 A HN 0.444 nan 8.150 nan 0.000 0.465 57 A N -0.450 122.361 122.820 -0.015 0.000 2.178 57 A HA 0.134 4.454 4.320 -0.000 0.000 0.211 57 A C 1.952 179.520 177.584 -0.027 0.000 1.157 57 A CA 1.185 53.210 52.037 -0.020 0.000 0.780 57 A CB -0.146 18.843 19.000 -0.019 0.000 0.828 57 A HN 0.661 nan 8.150 nan 0.000 0.476 58 Q N 0.573 120.359 119.800 -0.023 0.000 2.259 58 Q HA -0.046 4.294 4.340 -0.000 0.000 0.201 58 Q C 1.504 177.486 176.000 -0.030 0.000 0.938 58 Q CA 1.193 56.981 55.803 -0.025 0.000 0.872 58 Q CB -0.573 28.154 28.738 -0.018 0.000 0.971 58 Q HN 0.649 nan 8.270 nan 0.000 0.494 59 E N 0.894 121.080 120.200 -0.024 0.000 2.409 59 E HA -0.125 4.225 4.350 -0.000 0.000 0.198 59 E C 1.300 177.869 176.600 -0.051 0.000 1.024 59 E CA 0.481 56.866 56.400 -0.025 0.000 0.861 59 E CB -0.156 29.540 29.700 -0.007 0.000 0.788 59 E HN 0.329 nan 8.360 nan 0.000 0.521 60 L N 0.607 121.796 121.223 -0.056 0.000 2.622 60 L HA 0.096 4.436 4.340 -0.000 0.000 0.233 60 L C 1.579 178.383 176.870 -0.109 0.000 1.156 60 L CA 1.109 55.897 54.840 -0.087 0.000 0.866 60 L CB -0.668 41.353 42.059 -0.063 0.000 0.980 60 L HN 0.241 nan 8.230 nan 0.000 0.448 61 A N -1.873 120.896 122.820 -0.085 0.000 2.074 61 A HA 0.105 4.424 4.320 -0.000 0.000 0.200 61 A C 1.770 179.315 177.584 -0.064 0.000 1.335 61 A CA -0.082 51.909 52.037 -0.077 0.000 0.922 61 A CB 0.051 19.019 19.000 -0.053 0.000 0.972 61 A HN 0.265 nan 8.150 nan 0.000 0.475 62 L N 0.477 121.670 121.223 -0.050 0.000 2.131 62 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 62 L C 1.678 178.526 176.870 -0.036 0.000 1.092 62 L CA 1.436 56.259 54.840 -0.028 0.000 0.759 62 L CB -0.812 41.239 42.059 -0.013 0.000 0.903 62 L HN 0.602 nan 8.230 nan 0.000 0.435 63 I N -4.635 115.879 120.570 -0.093 0.000 3.752 63 I HA 0.151 4.321 4.170 -0.000 0.000 0.313 63 I C 1.256 177.324 176.117 -0.083 0.000 1.304 63 I CA 0.599 61.809 61.300 -0.150 0.000 1.171 63 I CB -0.804 36.901 38.000 -0.492 0.000 1.038 63 I HN 0.083 nan 8.210 nan 0.000 0.427 64 T N -1.120 113.406 114.554 -0.047 0.000 3.266 64 T HA 0.282 4.632 4.350 -0.000 0.000 0.264 64 T C 1.327 176.008 174.700 -0.032 0.000 0.839 64 T CA 0.620 62.693 62.100 -0.046 0.000 0.828 64 T CB -0.359 68.404 68.868 -0.176 0.000 1.255 64 T HN 0.516 nan 8.240 nan 0.000 0.652 65 G N 1.590 110.373 108.800 -0.028 0.000 2.245 65 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.264 65 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.264 65 G C 0.103 174.985 174.900 -0.030 0.000 0.985 65 G CA 1.077 46.167 45.100 -0.016 0.000 0.625 65 G HN 0.666 nan 8.290 nan 0.000 0.536 66 Q N -0.749 119.016 119.800 -0.057 0.000 2.547 66 Q HA 0.704 5.044 4.340 -0.000 0.000 0.181 66 Q C -0.094 175.870 176.000 -0.059 0.000 1.005 66 Q CA -0.772 54.996 55.803 -0.059 0.000 1.005 66 Q CB 0.725 29.414 28.738 -0.082 0.000 1.574 66 Q HN 0.072 nan 8.270 nan 0.000 0.499 67 K N 0.723 121.088 120.400 -0.057 0.000 2.426 67 K HA 0.510 4.829 4.320 -0.000 0.000 0.251 67 K C -2.735 173.830 176.600 -0.057 0.000 0.941 67 K CA -2.042 54.215 56.287 -0.051 0.000 0.808 67 K CB 1.676 34.154 32.500 -0.037 0.000 1.265 67 K HN 0.330 nan 8.250 nan 0.000 0.432 68 P HA 0.271 nan 4.420 nan 0.000 0.279 68 P C -1.543 175.731 177.300 -0.042 0.000 1.239 68 P CA -0.441 62.628 63.100 -0.053 0.000 0.789 68 P CB 1.045 32.714 31.700 -0.050 0.000 0.933 69 A N 3.130 125.925 122.820 -0.042 0.000 2.285 69 A HA 0.444 4.764 4.320 -0.000 0.000 0.310 69 A C -0.273 177.292 177.584 -0.031 0.000 1.266 69 A CA -0.677 51.339 52.037 -0.034 0.000 0.832 69 A CB 0.242 19.221 19.000 -0.036 0.000 1.163 69 A HN 0.355 nan 8.150 nan 0.000 0.499 70 V N 2.899 122.798 119.914 -0.026 0.000 2.617 70 V HA 0.284 4.404 4.120 -0.000 0.000 0.304 70 V C 1.249 177.330 176.094 -0.022 0.000 1.040 70 V CA 0.855 63.142 62.300 -0.023 0.000 1.149 70 V CB 0.552 32.364 31.823 -0.018 0.000 0.914 70 V HN 1.025 nan 8.190 nan 0.000 0.487 71 T N 4.485 119.026 114.554 -0.022 0.000 2.949 71 T HA 0.711 5.060 4.350 -0.000 0.000 0.287 71 T C -0.391 174.299 174.700 -0.017 0.000 1.034 71 T CA -0.967 61.120 62.100 -0.021 0.000 1.018 71 T CB 1.779 70.633 68.868 -0.024 0.000 1.135 71 T HN 0.648 nan 8.240 nan 0.000 0.532 72 R N 0.108 120.599 120.500 -0.015 0.000 2.795 72 R HA 0.702 5.042 4.340 -0.000 0.000 0.275 72 R C -0.207 176.086 176.300 -0.011 0.000 0.981 72 R CA -1.028 55.064 56.100 -0.012 0.000 0.917 72 R CB 2.133 32.427 30.300 -0.010 0.000 1.202 72 R HN 0.942 nan 8.270 nan 0.000 0.469 73 A N 1.481 124.296 122.820 -0.008 0.000 2.429 73 A HA 0.130 4.450 4.320 -0.000 0.000 0.242 73 A C 0.266 177.847 177.584 -0.006 0.000 1.088 73 A CA 0.283 52.316 52.037 -0.007 0.000 0.784 73 A CB 0.394 19.393 19.000 -0.002 0.000 1.038 73 A HN 0.841 nan 8.150 nan 0.000 0.501 74 K N 0.202 120.599 120.400 -0.005 0.000 2.353 74 K HA 0.148 4.468 4.320 -0.000 0.000 0.206 74 K C 1.225 177.824 176.600 -0.001 0.000 1.191 74 K CA 0.034 56.318 56.287 -0.004 0.000 0.897 74 K CB 0.066 32.562 32.500 -0.007 0.000 1.283 74 K HN 0.515 nan 8.250 nan 0.000 0.477 75 K N 1.059 121.459 120.400 0.001 0.000 3.383 75 K HA 0.280 4.600 4.320 -0.000 0.000 0.164 75 K C -0.134 176.471 176.600 0.008 0.000 1.145 75 K CA 0.253 56.542 56.287 0.004 0.000 1.507 75 K CB 0.273 32.775 32.500 0.005 0.000 2.086 75 K HN -0.122 nan 8.250 nan 0.000 0.502 76 S N 0.426 116.134 115.700 0.013 0.000 2.240 76 S HA 0.229 4.699 4.470 -0.000 0.000 0.234 76 S C -0.510 174.108 174.600 0.030 0.000 0.850 76 S CA -0.514 57.697 58.200 0.019 0.000 1.015 76 S CB 0.352 63.561 63.200 0.015 0.000 1.268 76 S HN 0.307 nan 8.310 nan 0.000 0.384 77 I N 3.437 124.033 120.570 0.044 0.000 2.280 77 I HA -0.004 4.166 4.170 -0.000 0.000 0.287 77 I C 1.785 177.946 176.117 0.073 0.000 1.121 77 I CA -0.105 61.237 61.300 0.071 0.000 1.798 77 I CB -0.194 37.872 38.000 0.111 0.000 1.489 77 I HN 0.756 nan 8.210 nan 0.000 0.805 78 S N 2.324 118.049 115.700 0.042 0.000 2.392 78 S HA -0.281 4.189 4.470 -0.000 0.000 0.232 78 S C 1.650 176.261 174.600 0.019 0.000 1.041 78 S CA 1.704 59.919 58.200 0.026 0.000 1.026 78 S CB -0.422 62.786 63.200 0.012 0.000 0.845 78 S HN 0.595 nan 8.310 nan 0.000 0.465 79 N N 1.250 119.968 118.700 0.029 0.000 2.036 79 N HA -0.014 4.726 4.740 -0.000 0.000 0.195 79 N C 0.031 175.520 175.510 -0.035 0.000 1.037 79 N CA 1.171 54.222 53.050 0.003 0.000 0.855 79 N CB -0.480 38.032 38.487 0.041 0.000 1.033 79 N HN 0.488 nan 8.380 nan 0.000 0.423 80 F N 1.954 121.902 119.950 -0.004 0.000 2.363 80 F HA 0.302 4.829 4.527 -0.000 0.000 0.366 80 F C 0.544 176.342 175.800 -0.004 0.000 1.083 80 F CA -0.831 57.167 58.000 -0.004 0.000 1.176 80 F CB -0.033 38.965 39.000 -0.004 0.000 1.432 80 F HN -0.127 nan 8.300 nan 0.000 0.482 81 K N 1.064 121.542 120.400 0.129 0.000 2.469 81 K HA -0.317 4.003 4.320 -0.000 0.000 0.121 81 K C 0.118 176.768 176.600 0.084 0.000 1.360 81 K CA 1.152 57.495 56.287 0.095 0.000 0.739 81 K CB -0.759 31.807 32.500 0.111 0.000 0.492 81 K HN 0.587 nan 8.250 nan 0.000 1.030 82 L N 1.878 123.140 121.223 0.065 0.000 3.574 82 L HA -0.276 4.064 4.340 -0.000 0.000 0.416 82 L C 0.393 177.284 176.870 0.036 0.000 1.112 82 L CA 1.056 55.920 54.840 0.041 0.000 0.745 82 L CB 0.106 42.184 42.059 0.033 0.000 1.110 82 L HN 0.466 nan 8.230 nan 0.000 0.747 83 R N 3.131 123.645 120.500 0.024 0.000 3.176 83 R HA 0.512 4.851 4.340 -0.000 0.000 0.247 83 R C -0.216 176.091 176.300 0.011 0.000 1.382 83 R CA -0.698 55.413 56.100 0.019 0.000 1.040 83 R CB 0.022 30.334 30.300 0.020 0.000 1.426 83 R HN 0.369 nan 8.270 nan 0.000 0.485 84 K N 0.870 121.275 120.400 0.008 0.000 2.884 84 K HA -0.283 4.037 4.320 -0.000 0.000 0.247 84 K C 0.689 177.291 176.600 0.003 0.000 0.951 84 K CA 0.911 57.201 56.287 0.005 0.000 0.706 84 K CB -2.031 30.472 32.500 0.004 0.000 1.240 84 K HN 0.955 nan 8.250 nan 0.000 0.484 85 G N 0.663 109.465 108.800 0.003 0.000 2.547 85 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.271 85 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.271 85 G C 0.287 175.187 174.900 0.000 0.000 1.209 85 G CA 0.166 45.266 45.100 0.000 0.000 0.959 85 G HN 0.607 nan 8.290 nan 0.000 0.563 86 M N 0.249 119.848 119.600 -0.002 0.000 2.298 86 M HA -0.177 4.303 4.480 -0.000 0.000 0.196 86 M C -1.921 174.378 176.300 -0.001 0.000 0.531 86 M CA 1.864 57.163 55.300 -0.002 0.000 0.459 86 M CB -1.072 31.527 32.600 -0.001 0.000 1.279 86 M HN 0.828 nan 8.290 nan 0.000 0.915 87 P HA 0.536 nan 4.420 nan 0.000 0.269 87 P C -1.264 176.033 177.300 -0.005 0.000 0.982 87 P CA -0.184 62.914 63.100 -0.002 0.000 0.619 87 P CB 1.163 32.864 31.700 0.001 0.000 1.598 88 I N -0.920 119.647 120.570 -0.006 0.000 2.689 88 I HA 0.797 4.967 4.170 -0.000 0.000 0.299 88 I C 0.125 176.234 176.117 -0.014 0.000 1.059 88 I CA -0.415 60.880 61.300 -0.009 0.000 1.055 88 I CB 1.567 39.562 38.000 -0.008 0.000 1.243 88 I HN 0.700 nan 8.210 nan 0.000 0.425 89 G N 4.499 113.289 108.800 -0.017 0.000 2.377 89 G HA2 0.565 4.525 3.960 -0.000 0.000 0.297 89 G HA3 0.565 4.525 3.960 -0.000 0.000 0.297 89 G C -2.632 172.254 174.900 -0.022 0.000 1.547 89 G CA -0.586 44.501 45.100 -0.021 0.000 0.833 89 G HN 0.684 nan 8.290 nan 0.000 0.583 90 L N 0.555 121.763 121.223 -0.025 0.000 2.549 90 L HA 0.979 5.319 4.340 -0.000 0.000 0.259 90 L C -0.796 176.052 176.870 -0.035 0.000 0.934 90 L CA -0.691 54.132 54.840 -0.029 0.000 0.865 90 L CB 2.064 44.108 42.059 -0.027 0.000 1.352 90 L HN 1.057 nan 8.230 nan 0.000 0.410 91 R N 3.181 123.656 120.500 -0.042 0.000 2.716 91 R HA 0.882 5.222 4.340 -0.000 0.000 0.271 91 R C -2.169 174.091 176.300 -0.067 0.000 1.028 91 R CA -0.005 56.062 56.100 -0.054 0.000 0.883 91 R CB 1.720 31.989 30.300 -0.050 0.000 1.250 91 R HN 1.075 nan 8.270 nan 0.000 0.465 92 V N -1.079 118.782 119.914 -0.089 0.000 2.932 92 V HA 0.733 4.853 4.120 -0.000 0.000 0.307 92 V C -1.158 174.857 176.094 -0.132 0.000 1.147 92 V CA -0.428 61.808 62.300 -0.106 0.000 0.951 92 V CB 2.272 34.021 31.823 -0.123 0.000 1.031 92 V HN 0.748 nan 8.190 nan 0.000 0.426 93 T N 6.264 120.747 114.554 -0.119 0.000 2.779 93 T HA 0.704 5.053 4.350 -0.000 0.000 0.280 93 T C -0.427 174.190 174.700 -0.137 0.000 0.987 93 T CA -0.313 61.713 62.100 -0.123 0.000 0.966 93 T CB 1.039 69.856 68.868 -0.085 0.000 0.933 93 T HN 0.721 nan 8.240 nan 0.000 0.442 94 L N 3.849 124.965 121.223 -0.178 0.000 2.305 94 L HA 0.623 4.963 4.340 -0.000 0.000 0.284 94 L C 0.264 177.059 176.870 -0.127 0.000 1.013 94 L CA -0.851 53.886 54.840 -0.171 0.000 0.819 94 L CB 1.417 43.314 42.059 -0.270 0.000 1.227 94 L HN 0.375 nan 8.230 nan 0.000 0.417 95 R N 3.551 124.010 120.500 -0.068 0.000 2.480 95 R HA 0.473 4.812 4.340 -0.000 0.000 0.306 95 R C -0.787 175.532 176.300 0.032 0.000 0.958 95 R CA -0.991 55.091 56.100 -0.030 0.000 0.861 95 R CB 2.141 32.437 30.300 -0.007 0.000 1.171 95 R HN 0.695 nan 8.270 nan 0.000 0.445 96 R N 1.758 122.300 120.500 0.070 0.000 3.593 96 R HA -0.365 3.975 4.340 -0.000 0.000 0.104 96 R C -0.900 175.580 176.300 0.299 0.000 0.919 96 R CA 1.115 57.376 56.100 0.268 0.000 0.706 96 R CB -0.614 29.899 30.300 0.355 0.000 1.374 96 R HN 0.941 nan 8.270 nan 0.000 0.191 97 D N 0.229 120.994 120.400 0.608 0.000 4.195 97 D HA -0.238 4.401 4.640 -0.000 0.000 0.198 97 D C 1.166 177.625 176.300 0.263 0.000 1.063 97 D CA 2.168 56.421 54.000 0.422 0.000 2.321 97 D CB -0.928 40.009 40.800 0.228 0.000 1.163 97 D HN 0.707 nan 8.370 nan 0.000 0.415 98 R N 0.447 121.029 120.500 0.137 0.000 2.127 98 R HA -0.027 4.313 4.340 -0.000 0.000 0.238 98 R C 2.264 178.595 176.300 0.051 0.000 1.134 98 R CA 1.590 57.730 56.100 0.066 0.000 0.975 98 R CB -0.861 29.432 30.300 -0.012 0.000 0.865 98 R HN 0.543 nan 8.270 nan 0.000 0.447 99 M N -0.585 119.003 119.600 -0.020 0.000 2.315 99 M HA -0.231 4.248 4.480 -0.000 0.000 0.264 99 M C 1.805 178.020 176.300 -0.140 0.000 1.075 99 M CA 2.116 57.297 55.300 -0.198 0.000 1.093 99 M CB -0.437 31.890 32.600 -0.455 0.000 1.251 99 M HN 0.074 nan 8.290 nan 0.000 0.449 100 W N 0.743 122.103 121.300 0.100 0.000 2.302 100 W HA -0.242 4.418 4.660 -0.000 0.000 0.320 100 W C 2.087 178.675 176.519 0.114 0.000 1.241 100 W CA 1.402 58.802 57.345 0.093 0.000 1.264 100 W CB -1.111 28.395 29.460 0.076 0.000 1.154 100 W HN 0.295 nan 8.180 nan 0.000 0.483 101 I N -0.832 119.944 120.570 0.344 0.000 2.103 101 I HA -0.429 3.741 4.170 -0.000 0.000 0.241 101 I C 2.361 178.617 176.117 0.232 0.000 1.036 101 I CA 2.002 63.445 61.300 0.239 0.000 1.300 101 I CB -1.091 37.027 38.000 0.197 0.000 1.010 101 I HN -0.045 nan 8.210 nan 0.000 0.406 102 F N 1.680 121.658 119.950 0.047 0.000 1.990 102 F HA -0.270 4.257 4.527 -0.000 0.000 0.297 102 F C 2.400 178.228 175.800 0.047 0.000 1.199 102 F CA 1.906 59.923 58.000 0.028 0.000 1.184 102 F CB -0.956 38.033 39.000 -0.019 0.000 0.956 102 F HN -0.110 nan 8.300 nan 0.000 0.503 103 L N -0.163 121.097 121.223 0.062 0.000 2.082 103 L HA -0.340 4.000 4.340 -0.000 0.000 0.223 103 L C 2.333 179.154 176.870 -0.081 0.000 1.086 103 L CA 1.920 56.722 54.840 -0.064 0.000 0.793 103 L CB -1.281 40.794 42.059 0.026 0.000 0.896 103 L HN 0.283 nan 8.230 nan 0.000 0.441 104 E N 0.883 121.101 120.200 0.029 0.000 2.082 104 E HA -0.269 4.081 4.350 -0.000 0.000 0.215 104 E C 2.065 178.643 176.600 -0.037 0.000 1.048 104 E CA 2.173 58.593 56.400 0.034 0.000 0.869 104 E CB -0.071 29.685 29.700 0.093 0.000 0.773 104 E HN 0.431 nan 8.360 nan 0.000 0.466 105 K N -0.328 120.042 120.400 -0.050 0.000 1.984 105 K HA -0.108 4.212 4.320 -0.000 0.000 0.209 105 K C 2.304 178.819 176.600 -0.141 0.000 1.046 105 K CA 1.187 57.437 56.287 -0.060 0.000 0.934 105 K CB -0.493 31.995 32.500 -0.020 0.000 0.717 105 K HN 0.111 nan 8.250 nan 0.000 0.438 106 L N 1.509 122.571 121.223 -0.267 0.000 2.211 106 L HA -0.210 4.130 4.340 -0.000 0.000 0.216 106 L C 1.758 178.453 176.870 -0.291 0.000 1.092 106 L CA 1.627 56.255 54.840 -0.353 0.000 0.767 106 L CB -0.103 41.627 42.059 -0.548 0.000 0.894 106 L HN 0.188 nan 8.230 nan 0.000 0.437 107 L N -1.959 119.111 121.223 -0.254 0.000 2.425 107 L HA 0.099 4.439 4.340 -0.000 0.000 0.215 107 L C 0.621 177.391 176.870 -0.166 0.000 1.065 107 L CA 0.259 54.937 54.840 -0.270 0.000 0.842 107 L CB -0.096 41.751 42.059 -0.352 0.000 1.033 107 L HN 0.212 nan 8.230 nan 0.000 0.474 108 N N -1.161 117.466 118.700 -0.122 0.000 2.458 108 N HA 0.260 5.000 4.740 -0.000 0.000 0.274 108 N C -0.005 175.468 175.510 -0.063 0.000 1.242 108 N CA 0.045 53.048 53.050 -0.078 0.000 0.904 108 N CB 1.370 39.825 38.487 -0.054 0.000 1.206 108 N HN -0.062 nan 8.380 nan 0.000 0.510 109 V N -1.644 118.221 119.914 -0.081 0.000 6.173 109 V HA 0.117 4.237 4.120 -0.000 0.000 0.089 109 V C 1.582 177.608 176.094 -0.113 0.000 1.031 109 V CA 0.419 62.677 62.300 -0.070 0.000 0.769 109 V CB -1.103 30.693 31.823 -0.046 0.000 1.094 109 V HN 0.158 nan 8.190 nan 0.000 0.708 110 A N 0.899 123.611 122.820 -0.180 0.000 2.481 110 A HA -0.267 4.053 4.320 -0.000 0.000 0.204 110 A C 1.918 179.333 177.584 -0.282 0.000 1.187 110 A CA 2.912 54.747 52.037 -0.337 0.000 0.928 110 A CB -1.235 17.492 19.000 -0.456 0.000 0.788 110 A HN 0.577 nan 8.150 nan 0.000 0.548 111 L N -0.314 120.744 121.223 -0.275 0.000 2.082 111 L HA -0.242 4.098 4.340 -0.000 0.000 0.223 111 L C -0.583 176.274 176.870 -0.022 0.000 1.086 111 L CA 2.256 56.958 54.840 -0.231 0.000 0.793 111 L CB -1.685 40.258 42.059 -0.193 0.000 0.896 111 L HN 0.334 nan 8.230 nan 0.000 0.441 112 P HA -0.070 nan 4.420 nan 0.000 0.236 112 P C 0.094 177.405 177.300 0.017 0.000 1.172 112 P CA 1.172 64.308 63.100 0.060 0.000 0.759 112 P CB 0.155 31.856 31.700 0.001 0.000 0.843 113 R N -0.636 119.856 120.500 -0.013 0.000 2.837 113 R HA 0.588 4.928 4.340 -0.000 0.000 0.271 113 R C -0.554 175.750 176.300 0.007 0.000 0.993 113 R CA -0.939 55.180 56.100 0.031 0.000 0.931 113 R CB 1.944 32.263 30.300 0.032 0.000 1.206 113 R HN -0.104 nan 8.270 nan 0.000 0.474 114 I N 2.944 123.539 120.570 0.042 0.000 2.782 114 I HA 0.193 4.363 4.170 -0.000 0.000 0.279 114 I C 0.546 176.690 176.117 0.046 0.000 1.247 114 I CA -0.182 61.118 61.300 -0.001 0.000 1.062 114 I CB 0.691 38.639 38.000 -0.086 0.000 1.421 114 I HN 0.701 nan 8.210 nan 0.000 0.558 115 R N 1.016 121.539 120.500 0.039 0.000 3.228 115 R HA -0.276 4.064 4.340 -0.000 0.000 0.235 115 R C 0.420 176.757 176.300 0.061 0.000 0.818 115 R CA 2.305 58.432 56.100 0.045 0.000 1.814 115 R CB -0.975 29.349 30.300 0.039 0.000 1.485 115 R HN 0.555 nan 8.270 nan 0.000 0.588 116 D N -2.762 117.700 120.400 0.102 0.000 2.174 116 D HA 0.128 4.768 4.640 -0.000 0.000 0.077 116 D C -0.701 175.724 176.300 0.207 0.000 1.426 116 D CA 0.572 54.635 54.000 0.105 0.000 1.224 116 D CB 0.173 41.023 40.800 0.082 0.000 2.672 116 D HN 0.017 nan 8.370 nan 0.000 0.195 117 F N 1.549 121.502 119.950 0.004 0.000 2.152 117 F HA -0.162 4.365 4.527 -0.000 0.000 0.503 117 F C -0.109 175.700 175.800 0.015 0.000 1.268 117 F CA 0.168 58.175 58.000 0.012 0.000 1.619 117 F CB -0.582 38.417 39.000 -0.001 0.000 2.580 117 F HN 0.098 nan 8.300 nan 0.000 0.727 118 R N 3.440 123.879 120.500 -0.102 0.000 2.075 118 R HA 0.607 4.947 4.340 -0.000 0.000 0.220 118 R C 1.153 177.203 176.300 -0.418 0.000 1.118 118 R CA 1.006 56.952 56.100 -0.257 0.000 0.986 118 R CB -0.106 30.165 30.300 -0.048 0.000 0.884 118 R HN 1.056 nan 8.270 nan 0.000 0.439 119 G N -1.100 107.701 108.800 0.002 0.000 2.702 119 G HA2 0.374 4.334 3.960 -0.000 0.000 0.296 119 G HA3 0.374 4.334 3.960 -0.000 0.000 0.296 119 G C -1.213 174.148 174.900 0.768 0.000 1.463 119 G CA -0.919 44.390 45.100 0.348 0.000 0.890 119 G HN 0.005 nan 8.290 nan 0.000 0.534 120 L N 1.350 123.088 121.223 0.858 0.000 2.499 120 L HA 0.102 4.442 4.340 -0.000 0.000 0.281 120 L C 1.274 178.460 176.870 0.528 0.000 1.234 120 L CA -0.638 54.565 54.840 0.605 0.000 0.839 120 L CB 0.396 42.871 42.059 0.692 0.000 1.104 120 L HN 0.566 nan 8.230 nan 0.000 0.500 121 N N 3.412 122.345 118.700 0.389 0.000 2.357 121 N HA -0.027 4.713 4.740 -0.000 0.000 0.257 121 N C -1.676 173.914 175.510 0.135 0.000 1.250 121 N CA -0.837 52.353 53.050 0.234 0.000 0.862 121 N CB 1.230 39.819 38.487 0.170 0.000 1.066 121 N HN 0.383 nan 8.380 nan 0.000 0.468 122 P HA -0.020 nan 4.420 nan 0.000 0.226 122 P C -0.175 177.069 177.300 -0.094 0.000 1.161 122 P CA 0.989 63.967 63.100 -0.203 0.000 0.804 122 P CB 0.200 31.851 31.700 -0.083 0.000 0.829 123 N N -0.748 117.967 118.700 0.026 0.000 2.338 123 N HA 0.020 4.760 4.740 -0.000 0.000 0.251 123 N C 0.445 176.027 175.510 0.120 0.000 1.199 123 N CA -0.265 52.823 53.050 0.063 0.000 0.879 123 N CB -0.666 37.824 38.487 0.004 0.000 1.159 123 N HN -0.080 nan 8.380 nan 0.000 0.514 124 S N -0.798 114.981 115.700 0.131 0.000 2.763 124 S HA 0.245 4.715 4.470 -0.000 0.000 0.237 124 S C -0.378 174.145 174.600 -0.129 0.000 0.966 124 S CA -0.743 57.410 58.200 -0.078 0.000 1.017 124 S CB -1.006 62.020 63.200 -0.290 0.000 0.780 124 S HN 0.144 nan 8.310 nan 0.000 0.476 125 F N 2.558 122.435 119.950 -0.121 0.000 2.420 125 F HA 0.335 4.862 4.527 -0.000 0.000 0.352 125 F C 1.429 177.191 175.800 -0.063 0.000 1.108 125 F CA -1.183 56.779 58.000 -0.065 0.000 1.162 125 F CB 0.506 39.504 39.000 -0.003 0.000 1.118 125 F HN 0.039 nan 8.300 nan 0.000 0.510 126 D N 2.706 123.137 120.400 0.052 0.000 2.303 126 D HA -0.219 4.421 4.640 -0.000 0.000 0.190 126 D C 1.919 178.245 176.300 0.044 0.000 1.011 126 D CA 2.566 56.576 54.000 0.017 0.000 0.860 126 D CB -0.163 40.642 40.800 0.008 0.000 0.961 126 D HN 0.848 nan 8.370 nan 0.000 0.453 127 G N -1.505 107.339 108.800 0.074 0.000 3.290 127 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.220 127 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.220 127 G C -0.080 174.850 174.900 0.050 0.000 0.940 127 G CA 0.028 45.161 45.100 0.055 0.000 0.884 127 G HN 0.398 nan 8.290 nan 0.000 0.649 128 R N 0.064 120.602 120.500 0.064 0.000 2.734 128 R HA 0.514 4.854 4.340 -0.000 0.000 0.242 128 R C 0.623 176.966 176.300 0.071 0.000 1.617 128 R CA -0.483 55.649 56.100 0.053 0.000 1.572 128 R CB 0.384 30.702 30.300 0.029 0.000 1.477 128 R HN 1.394 nan 8.270 nan 0.000 0.707 129 G N 2.178 111.052 108.800 0.123 0.000 2.220 129 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.248 129 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.248 129 G C -0.786 174.178 174.900 0.107 0.000 0.791 129 G CA 0.125 45.319 45.100 0.156 0.000 1.197 129 G HN 0.636 nan 8.290 nan 0.000 0.336 130 N N -0.653 118.111 118.700 0.106 0.000 3.217 130 N HA 0.262 5.002 4.740 -0.000 0.000 0.236 130 N C -1.511 173.881 175.510 -0.197 0.000 1.136 130 N CA -0.627 52.405 53.050 -0.030 0.000 0.997 130 N CB 1.272 39.739 38.487 -0.033 0.000 1.658 130 N HN 0.361 nan 8.380 nan 0.000 0.527 131 Y N 1.066 121.111 120.300 -0.424 0.000 2.549 131 Y HA 0.582 5.131 4.550 -0.000 0.000 0.339 131 Y C -0.704 175.027 175.900 -0.281 0.000 1.053 131 Y CA -0.449 57.304 58.100 -0.578 0.000 1.105 131 Y CB 1.390 39.419 38.460 -0.718 0.000 1.258 131 Y HN 0.415 nan 8.280 nan 0.000 0.478 132 N N 4.256 122.474 118.700 -0.803 0.000 2.701 132 N HA 0.232 4.971 4.740 -0.000 0.000 0.258 132 N C -2.132 173.099 175.510 -0.464 0.000 1.262 132 N CA -0.344 52.464 53.050 -0.404 0.000 0.780 132 N CB 0.957 39.270 38.487 -0.291 0.000 1.380 132 N HN 0.618 nan 8.380 nan 0.000 0.548 133 L N -0.682 120.438 121.223 -0.173 0.000 2.313 133 L HA 1.086 5.426 4.340 -0.000 0.000 0.268 133 L C 0.682 177.563 176.870 0.018 0.000 1.010 133 L CA -0.786 54.038 54.840 -0.028 0.000 0.814 133 L CB 1.345 43.568 42.059 0.272 0.000 1.304 133 L HN 0.224 nan 8.230 nan 0.000 0.441 134 G N 0.603 109.407 108.800 0.006 0.000 3.042 134 G HA2 0.819 4.779 3.960 -0.000 0.000 0.278 134 G HA3 0.819 4.779 3.960 -0.000 0.000 0.278 134 G C -1.698 173.204 174.900 0.003 0.000 1.371 134 G CA -0.690 44.416 45.100 0.010 0.000 1.009 134 G HN 0.900 nan 8.290 nan 0.000 0.523 135 L N -3.004 118.220 121.223 0.001 0.000 2.592 135 L HA 0.573 4.913 4.340 -0.000 0.000 0.258 135 L C 0.527 177.390 176.870 -0.010 0.000 0.926 135 L CA -1.041 53.786 54.840 -0.022 0.000 0.885 135 L CB 1.398 43.429 42.059 -0.046 0.000 1.380 135 L HN 0.613 nan 8.230 nan 0.000 0.415 136 R N -0.072 120.417 120.500 -0.018 0.000 2.236 136 R HA 0.207 4.547 4.340 -0.000 0.000 0.208 136 R C -0.403 175.895 176.300 -0.004 0.000 1.036 136 R CA 0.719 56.814 56.100 -0.009 0.000 1.001 136 R CB 0.352 30.646 30.300 -0.009 0.000 0.896 136 R HN 0.708 nan 8.270 nan 0.000 0.464 137 E N 0.690 120.883 120.200 -0.011 0.000 2.256 137 E HA 0.025 4.375 4.350 -0.000 0.000 0.268 137 E C -0.345 176.263 176.600 0.013 0.000 0.877 137 E CA -0.294 56.105 56.400 -0.002 0.000 0.757 137 E CB 1.904 31.600 29.700 -0.007 0.000 1.183 137 E HN 0.124 nan 8.360 nan 0.000 0.418 138 Q N 2.886 122.717 119.800 0.052 0.000 2.415 138 Q HA -0.022 4.318 4.340 -0.000 0.000 0.206 138 Q C 0.813 176.901 176.000 0.146 0.000 0.946 138 Q CA 0.467 56.348 55.803 0.130 0.000 0.951 138 Q CB -0.296 28.512 28.738 0.117 0.000 1.026 138 Q HN 0.480 nan 8.270 nan 0.000 0.510 139 L N -2.346 118.914 121.223 0.063 0.000 2.667 139 L HA 0.311 4.651 4.340 -0.000 0.000 0.232 139 L C 0.941 177.836 176.870 0.042 0.000 1.138 139 L CA 0.090 54.975 54.840 0.075 0.000 0.921 139 L CB -0.137 41.958 42.059 0.060 0.000 1.180 139 L HN 0.098 nan 8.230 nan 0.000 0.487 140 I N -3.307 117.209 120.570 -0.089 0.000 3.793 140 I HA 0.329 4.499 4.170 -0.000 0.000 0.315 140 I C 0.303 176.238 176.117 -0.303 0.000 1.275 140 I CA -0.148 61.029 61.300 -0.205 0.000 1.214 140 I CB -1.313 36.505 38.000 -0.304 0.000 1.018 140 I HN -0.090 nan 8.210 nan 0.000 0.439 141 F N 2.906 122.854 119.950 -0.003 0.000 2.378 141 F HA 0.425 4.951 4.527 -0.000 0.000 0.325 141 F C -0.910 174.892 175.800 0.003 0.000 1.097 141 F CA -2.100 55.892 58.000 -0.012 0.000 1.079 141 F CB 0.304 39.310 39.000 0.009 0.000 1.240 141 F HN -0.169 nan 8.300 nan 0.000 0.519 142 P HA -0.109 nan 4.420 nan 0.000 0.229 142 P C 0.461 177.827 177.300 0.110 0.000 1.160 142 P CA 1.326 64.495 63.100 0.116 0.000 0.777 142 P CB 0.309 32.059 31.700 0.084 0.000 0.814 143 E N 0.133 120.412 120.200 0.132 0.000 2.190 143 E HA 0.048 4.398 4.350 -0.000 0.000 0.191 143 E C 1.402 178.051 176.600 0.083 0.000 0.978 143 E CA -0.202 56.248 56.400 0.085 0.000 0.839 143 E CB -0.403 29.330 29.700 0.054 0.000 0.787 143 E HN 0.346 nan 8.360 nan 0.000 0.473 144 I N 2.341 122.982 120.570 0.118 0.000 2.575 144 I HA 0.015 4.184 4.170 -0.000 0.000 0.285 144 I C 0.469 176.648 176.117 0.103 0.000 1.085 144 I CA 0.020 61.385 61.300 0.107 0.000 1.403 144 I CB 1.025 39.115 38.000 0.149 0.000 1.409 144 I HN -0.047 nan 8.210 nan 0.000 0.557 145 T N 4.471 119.077 114.554 0.086 0.000 2.923 145 T HA 0.172 4.522 4.350 -0.000 0.000 0.281 145 T C 0.738 175.516 174.700 0.130 0.000 0.995 145 T CA -0.065 62.097 62.100 0.103 0.000 0.985 145 T CB 1.005 69.924 68.868 0.084 0.000 1.114 145 T HN 0.615 nan 8.240 nan 0.000 0.548 146 Y N 1.339 121.653 120.300 0.024 0.000 2.163 146 Y HA -0.023 4.527 4.550 -0.000 0.000 0.288 146 Y C 2.153 178.065 175.900 0.020 0.000 1.136 146 Y CA 2.591 60.703 58.100 0.020 0.000 1.147 146 Y CB -0.447 38.022 38.460 0.015 0.000 0.987 146 Y HN 0.904 nan 8.280 nan 0.000 0.509 147 D N -1.691 118.748 120.400 0.064 0.000 2.347 147 D HA -0.095 4.544 4.640 -0.000 0.000 0.213 147 D C 1.861 178.144 176.300 -0.029 0.000 0.985 147 D CA 0.700 54.698 54.000 -0.003 0.000 0.879 147 D CB -0.289 40.552 40.800 0.068 0.000 0.919 147 D HN 0.282 nan 8.370 nan 0.000 0.526 148 M N 0.656 120.249 119.600 -0.012 0.000 2.388 148 M HA 0.062 4.542 4.480 -0.000 0.000 0.265 148 M C 0.632 176.915 176.300 -0.028 0.000 1.088 148 M CA 0.205 55.500 55.300 -0.009 0.000 1.134 148 M CB 0.583 33.190 32.600 0.012 0.000 1.384 148 M HN 0.051 nan 8.290 nan 0.000 0.447 149 V N 3.566 123.448 119.914 -0.053 0.000 2.425 149 V HA -0.077 4.043 4.120 -0.000 0.000 0.276 149 V C 0.954 177.001 176.094 -0.078 0.000 1.017 149 V CA -0.066 62.197 62.300 -0.061 0.000 1.062 149 V CB -0.079 31.701 31.823 -0.071 0.000 0.997 149 V HN 0.461 nan 8.190 nan 0.000 0.476 150 D N 6.477 126.848 120.400 -0.048 0.000 2.087 150 D HA -0.047 4.593 4.640 -0.000 0.000 0.192 150 D C 0.608 176.877 176.300 -0.052 0.000 0.993 150 D CA 1.509 55.483 54.000 -0.043 0.000 0.828 150 D CB 0.233 41.018 40.800 -0.025 0.000 0.968 150 D HN 0.764 nan 8.370 nan 0.000 0.448 151 A N 0.282 123.076 122.820 -0.043 0.000 2.549 151 A HA 0.511 4.831 4.320 -0.000 0.000 0.297 151 A C -0.252 177.313 177.584 -0.031 0.000 1.061 151 A CA -1.001 51.014 52.037 -0.038 0.000 0.690 151 A CB 1.384 20.370 19.000 -0.023 0.000 1.287 151 A HN 0.363 nan 8.150 nan 0.000 0.402 152 L N 0.974 122.179 121.223 -0.031 0.000 2.477 152 L HA 0.617 4.957 4.340 -0.000 0.000 0.272 152 L C 0.181 177.049 176.870 -0.004 0.000 1.157 152 L CA -0.244 54.586 54.840 -0.017 0.000 0.889 152 L CB -0.052 41.997 42.059 -0.016 0.000 1.158 152 L HN 0.798 nan 8.230 nan 0.000 0.473 153 R N 2.958 123.463 120.500 0.007 0.000 2.621 153 R HA 0.755 5.095 4.340 -0.000 0.000 0.292 153 R C -0.103 176.212 176.300 0.024 0.000 0.969 153 R CA -0.461 55.646 56.100 0.012 0.000 0.887 153 R CB 1.472 31.779 30.300 0.012 0.000 1.180 153 R HN 0.733 nan 8.270 nan 0.000 0.450 154 G N 2.614 111.423 108.800 0.015 0.000 2.588 154 G HA2 0.554 4.514 3.960 -0.000 0.000 0.278 154 G HA3 0.554 4.514 3.960 -0.000 0.000 0.278 154 G C -0.112 174.809 174.900 0.035 0.000 1.307 154 G CA -0.775 44.338 45.100 0.022 0.000 1.016 154 G HN 0.782 nan 8.290 nan 0.000 0.503 155 M N -1.437 118.188 119.600 0.042 0.000 2.605 155 M HA 0.353 4.833 4.480 -0.000 0.000 0.281 155 M C -2.380 173.947 176.300 0.046 0.000 1.166 155 M CA -0.952 54.379 55.300 0.051 0.000 0.875 155 M CB 2.305 34.964 32.600 0.098 0.000 1.732 155 M HN 0.212 nan 8.290 nan 0.000 0.504 156 D N 3.578 123.996 120.400 0.030 0.000 2.443 156 D HA 0.511 5.150 4.640 -0.000 0.000 0.221 156 D C -0.015 176.311 176.300 0.043 0.000 1.097 156 D CA -0.124 53.889 54.000 0.021 0.000 0.865 156 D CB 1.170 41.964 40.800 -0.010 0.000 1.034 156 D HN 0.580 nan 8.370 nan 0.000 0.511 157 I N 1.168 121.790 120.570 0.086 0.000 2.892 157 I HA 0.177 4.347 4.170 -0.000 0.000 0.287 157 I C 0.639 176.798 176.117 0.071 0.000 1.205 157 I CA 0.195 61.572 61.300 0.130 0.000 1.409 157 I CB 0.576 38.708 38.000 0.219 0.000 1.367 157 I HN 0.294 nan 8.210 nan 0.000 0.597 158 A N 5.727 128.578 122.820 0.053 0.000 2.429 158 A HA 0.567 4.887 4.320 -0.000 0.000 0.289 158 A C -1.130 176.462 177.584 0.014 0.000 1.043 158 A CA -0.456 51.587 52.037 0.010 0.000 0.722 158 A CB 1.757 20.740 19.000 -0.027 0.000 1.243 158 A HN 0.482 nan 8.150 nan 0.000 0.415 159 V N 4.334 124.261 119.914 0.022 0.000 2.376 159 V HA 0.629 4.749 4.120 -0.000 0.000 0.287 159 V C -1.040 175.028 176.094 -0.044 0.000 1.015 159 V CA -0.350 61.945 62.300 -0.008 0.000 0.834 159 V CB 1.234 33.072 31.823 0.025 0.000 1.001 159 V HN 0.737 nan 8.190 nan 0.000 0.428 160 V N 7.136 127.016 119.914 -0.056 0.000 2.407 160 V HA 0.599 4.718 4.120 -0.000 0.000 0.278 160 V C 0.790 176.853 176.094 -0.051 0.000 1.037 160 V CA 0.499 62.769 62.300 -0.049 0.000 0.900 160 V CB 1.603 33.400 31.823 -0.043 0.000 0.983 160 V HN 1.074 nan 8.190 nan 0.000 0.459 161 T N 1.283 115.820 114.554 -0.029 0.000 2.797 161 T HA 0.332 4.682 4.350 -0.000 0.000 0.267 161 T C 0.826 175.531 174.700 0.007 0.000 0.986 161 T CA 0.264 62.355 62.100 -0.016 0.000 0.999 161 T CB 1.797 70.667 68.868 0.002 0.000 1.508 161 T HN 0.426 nan 8.240 nan 0.000 0.595 162 T N 0.770 115.337 114.554 0.021 0.000 3.045 162 T HA 0.518 4.868 4.350 -0.000 0.000 0.239 162 T C 1.181 175.890 174.700 0.015 0.000 1.008 162 T CA 0.418 62.533 62.100 0.026 0.000 1.143 162 T CB -0.719 68.173 68.868 0.041 0.000 0.894 162 T HN 1.013 nan 8.240 nan 0.000 0.451 163 A N 1.985 124.810 122.820 0.009 0.000 2.624 163 A HA -0.038 4.282 4.320 -0.000 0.000 0.231 163 A C 0.631 178.222 177.584 0.012 0.000 1.034 163 A CA 0.520 52.555 52.037 -0.003 0.000 0.754 163 A CB 0.034 19.036 19.000 0.003 0.000 0.953 163 A HN 0.447 nan 8.150 nan 0.000 0.509 164 E N 0.308 120.510 120.200 0.004 0.000 2.609 164 E HA 0.150 4.500 4.350 -0.000 0.000 0.208 164 E C -0.601 176.008 176.600 0.016 0.000 1.013 164 E CA 0.493 56.901 56.400 0.014 0.000 1.093 164 E CB 0.236 29.944 29.700 0.013 0.000 1.129 164 E HN 0.805 nan 8.360 nan 0.000 0.450 165 T N -1.658 112.904 114.554 0.013 0.000 3.842 165 T HA 0.020 4.370 4.350 -0.000 0.000 0.336 165 T C 0.629 175.341 174.700 0.020 0.000 0.900 165 T CA -0.882 61.225 62.100 0.013 0.000 1.022 165 T CB 1.034 69.897 68.868 -0.007 0.000 1.068 165 T HN -0.056 nan 8.240 nan 0.000 0.464 166 D N 2.594 123.028 120.400 0.056 0.000 2.345 166 D HA -0.382 4.258 4.640 -0.000 0.000 0.190 166 D C 1.252 177.491 176.300 -0.101 0.000 1.024 166 D CA 2.218 56.245 54.000 0.045 0.000 0.893 166 D CB -0.126 40.676 40.800 0.003 0.000 0.907 166 D HN 0.802 nan 8.370 nan 0.000 0.452 167 E N 1.307 121.472 120.200 -0.058 0.000 2.049 167 E HA -0.244 4.105 4.350 -0.000 0.000 0.198 167 E C 2.132 178.805 176.600 0.123 0.000 1.007 167 E CA 1.819 58.235 56.400 0.026 0.000 0.809 167 E CB 0.017 29.788 29.700 0.117 0.000 0.749 167 E HN 0.462 nan 8.360 nan 0.000 0.450 168 E N 0.178 120.358 120.200 -0.033 0.000 2.023 168 E HA -0.268 4.082 4.350 -0.000 0.000 0.196 168 E C 2.175 178.809 176.600 0.058 0.000 1.003 168 E CA 0.941 57.216 56.400 -0.209 0.000 0.809 168 E CB -0.352 29.127 29.700 -0.368 0.000 0.755 168 E HN 0.404 nan 8.360 nan 0.000 0.449 169 A N 1.857 124.728 122.820 0.086 0.000 1.870 169 A HA -0.349 3.971 4.320 -0.000 0.000 0.219 169 A C 2.158 179.893 177.584 0.251 0.000 1.224 169 A CA 2.469 54.633 52.037 0.211 0.000 0.650 169 A CB -0.852 18.387 19.000 0.399 0.000 0.836 169 A HN 0.178 nan 8.150 nan 0.000 0.454 170 R N -0.322 120.225 120.500 0.078 0.000 2.133 170 R HA -0.209 4.131 4.340 -0.000 0.000 0.245 170 R C 2.251 178.672 176.300 0.202 0.000 1.137 170 R CA 2.513 58.612 56.100 -0.002 0.000 0.947 170 R CB -0.811 29.264 30.300 -0.375 0.000 0.865 170 R HN 0.487 nan 8.270 nan 0.000 0.437 171 A N 0.728 123.671 122.820 0.206 0.000 1.873 171 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 171 A C 2.260 179.985 177.584 0.235 0.000 1.193 171 A CA 1.779 53.966 52.037 0.250 0.000 0.629 171 A CB -0.932 18.309 19.000 0.401 0.000 0.826 171 A HN 0.484 nan 8.150 nan 0.000 0.447 172 L N -0.335 121.030 121.223 0.236 0.000 1.956 172 L HA -0.244 4.096 4.340 -0.000 0.000 0.216 172 L C 2.601 179.549 176.870 0.130 0.000 1.073 172 L CA 2.074 57.032 54.840 0.197 0.000 0.762 172 L CB -0.372 41.783 42.059 0.159 0.000 0.889 172 L HN 0.494 nan 8.230 nan 0.000 0.433 173 L N -0.528 120.707 121.223 0.019 0.000 1.990 173 L HA -0.303 4.037 4.340 -0.000 0.000 0.213 173 L C 2.581 179.491 176.870 0.066 0.000 1.072 173 L CA 1.957 56.639 54.840 -0.264 0.000 0.755 173 L CB -0.949 40.639 42.059 -0.784 0.000 0.889 173 L HN 0.391 nan 8.230 nan 0.000 0.432 174 E N 0.386 120.642 120.200 0.092 0.000 2.065 174 E HA -0.258 4.091 4.350 -0.000 0.000 0.201 174 E C 2.032 178.706 176.600 0.124 0.000 1.016 174 E CA 1.476 57.931 56.400 0.093 0.000 0.818 174 E CB -0.346 29.444 29.700 0.150 0.000 0.749 174 E HN 0.520 nan 8.360 nan 0.000 0.453 175 L N 0.792 122.102 121.223 0.145 0.000 2.675 175 L HA -0.044 4.296 4.340 -0.000 0.000 0.238 175 L C 1.738 178.712 176.870 0.173 0.000 1.155 175 L CA 0.223 55.148 54.840 0.141 0.000 0.881 175 L CB -0.314 41.834 42.059 0.148 0.000 1.008 175 L HN 0.134 nan 8.230 nan 0.000 0.443 176 L N -0.519 120.832 121.223 0.214 0.000 2.609 176 L HA 0.397 4.737 4.340 -0.000 0.000 0.230 176 L C 0.840 177.821 176.870 0.185 0.000 1.087 176 L CA 0.256 55.242 54.840 0.244 0.000 0.874 176 L CB 0.255 42.497 42.059 0.305 0.000 1.114 176 L HN 0.258 nan 8.230 nan 0.000 0.488 177 G N 0.710 109.607 108.800 0.161 0.000 2.766 177 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.208 177 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.208 177 G C -0.915 173.885 174.900 -0.167 0.000 0.991 177 G CA -0.857 44.243 45.100 -0.000 0.000 1.212 177 G HN -0.020 nan 8.290 nan 0.000 0.617 178 F N 1.330 121.099 119.950 -0.301 0.000 2.445 178 F HA 0.492 5.019 4.527 -0.000 0.000 0.348 178 F C -2.014 173.388 175.800 -0.664 0.000 1.125 178 F CA -2.308 55.347 58.000 -0.575 0.000 0.983 178 F CB 2.656 41.087 39.000 -0.949 0.000 1.198 178 F HN 0.029 nan 8.300 nan 0.000 0.436 179 P HA -0.005 nan 4.420 nan 0.000 0.261 179 P C -0.759 176.630 177.300 0.148 0.000 1.203 179 P CA 0.329 63.392 63.100 -0.062 0.000 0.767 179 P CB 0.084 31.771 31.700 -0.021 0.000 0.785 180 F N 3.670 123.711 119.950 0.152 0.000 2.453 180 F HA 0.304 4.831 4.527 -0.000 0.000 0.358 180 F C 1.160 177.040 175.800 0.132 0.000 1.129 180 F CA -1.524 56.582 58.000 0.177 0.000 1.200 180 F CB 0.121 39.225 39.000 0.174 0.000 1.431 180 F HN 0.245 nan 8.300 nan 0.000 0.503 181 R N 3.427 124.141 120.500 0.356 0.000 1.748 181 R HA -0.229 4.110 4.340 -0.000 0.000 0.182 181 R C 0.315 176.701 176.300 0.142 0.000 0.538 181 R CA 0.348 56.573 56.100 0.209 0.000 0.416 181 R CB -0.409 30.017 30.300 0.210 0.000 1.639 181 R HN 0.613 nan 8.270 nan 0.000 0.564 182 K N 0.000 120.465 120.400 0.108 0.000 2.780 182 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 182 K CA 0.000 56.330 56.287 0.072 0.000 0.838 182 K CB 0.000 32.524 32.500 0.041 0.000 1.064 182 K HN 0.000 nan 8.250 nan 0.000 0.543