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 1ezv_1_X DATA FIRST_RESID 1 DATA SEQUENCE EVKLQESGAG LVQPSQSLSL TcSVTGYSIT SGYYWNWIRL FPGNKLEWVG DATA SEQUENCE YISNVGDNNY NPSLKDRLSI TRDTSKNQFF LKLNSVTTED TATYYcARSE DATA SEQUENCE YYSVTGYAMD YWGQGTTVTV SSAWRHP 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.548 176.600 -0.086 0.000 1.382 1 E CA 0.000 56.410 56.400 0.017 0.000 0.976 1 E CB 0.000 29.734 29.700 0.057 0.000 0.812 2 V N 1.857 121.570 119.914 -0.334 0.000 2.567 2 V HA 0.521 4.640 4.120 -0.002 0.000 0.289 2 V C -0.159 175.727 176.094 -0.347 0.000 1.049 2 V CA -0.537 61.474 62.300 -0.482 0.000 0.969 2 V CB 1.249 32.447 31.823 -1.042 0.000 0.995 2 V HN 0.529 nan 8.190 nan 0.000 0.471 3 K N 3.956 124.274 120.400 -0.137 0.000 2.443 3 K HA 0.595 4.914 4.320 -0.002 0.000 0.252 3 K C -1.646 174.974 176.600 0.034 0.000 0.933 3 K CA -0.712 55.562 56.287 -0.021 0.000 0.792 3 K CB 2.406 34.913 32.500 0.011 0.000 1.185 3 K HN 0.380 nan 8.250 nan 0.000 0.425 4 L N 2.819 124.096 121.223 0.089 0.000 2.298 4 L HA 0.360 4.699 4.340 -0.002 0.000 0.284 4 L C -0.420 176.508 176.870 0.095 0.000 1.013 4 L CA -0.354 54.552 54.840 0.110 0.000 0.824 4 L CB 1.580 43.737 42.059 0.165 0.000 1.221 4 L HN 0.415 nan 8.230 nan 0.000 0.418 5 Q N 2.423 122.259 119.800 0.060 0.000 2.333 5 Q HA 0.476 4.815 4.340 -0.002 0.000 0.268 5 Q C -1.101 174.929 176.000 0.051 0.000 1.007 5 Q CA -0.355 55.485 55.803 0.061 0.000 0.810 5 Q CB 1.991 30.758 28.738 0.049 0.000 1.264 5 Q HN 0.461 nan 8.270 nan 0.000 0.452 6 E N 0.916 121.162 120.200 0.077 0.000 2.204 6 E HA 0.634 4.983 4.350 -0.002 0.000 0.276 6 E C -0.821 175.830 176.600 0.085 0.000 0.974 6 E CA -0.559 55.903 56.400 0.102 0.000 0.815 6 E CB 1.590 31.385 29.700 0.158 0.000 1.119 6 E HN 0.625 nan 8.360 nan 0.000 0.393 7 S N 0.867 116.621 115.700 0.089 0.000 2.618 7 S HA 0.947 5.415 4.470 -0.002 0.000 0.277 7 S C -0.068 174.554 174.600 0.036 0.000 1.138 7 S CA -0.239 57.993 58.200 0.053 0.000 0.844 7 S CB 2.278 65.506 63.200 0.047 0.000 1.127 7 S HN 0.847 nan 8.310 nan 0.000 0.474 8 G N -0.176 108.623 108.800 -0.002 0.000 2.369 8 G HA2 0.536 4.495 3.960 -0.002 0.000 0.295 8 G HA3 0.536 4.495 3.960 -0.002 0.000 0.295 8 G C -0.599 174.263 174.900 -0.064 0.000 1.298 8 G CA -0.386 44.689 45.100 -0.041 0.000 0.940 8 G HN 1.728 nan 8.290 nan 0.000 0.536 9 A N -0.136 122.628 122.820 -0.094 0.000 2.444 9 A HA 0.577 4.896 4.320 -0.002 0.000 0.273 9 A C 1.453 178.978 177.584 -0.098 0.000 1.136 9 A CA 1.209 53.188 52.037 -0.097 0.000 0.799 9 A CB 0.209 19.142 19.000 -0.111 0.000 1.081 9 A HN 2.275 nan 8.150 nan 0.000 0.509 10 G N 1.406 110.162 108.800 -0.074 0.000 3.262 10 G HA2 0.414 4.373 3.960 -0.002 0.000 0.228 10 G HA3 0.414 4.373 3.960 -0.002 0.000 0.228 10 G C -0.069 174.798 174.900 -0.055 0.000 1.197 10 G CA 0.174 45.239 45.100 -0.059 0.000 0.819 10 G HN 0.686 nan 8.290 nan 0.000 0.531 11 L N 0.704 121.884 121.223 -0.070 0.000 2.849 11 L HA 0.349 4.687 4.340 -0.002 0.000 0.256 11 L C -0.815 176.012 176.870 -0.072 0.000 0.951 11 L CA -0.816 53.987 54.840 -0.060 0.000 1.003 11 L CB 1.909 43.933 42.059 -0.058 0.000 1.408 11 L HN -0.006 nan 8.230 nan 0.000 0.463 12 V N 0.561 120.436 119.914 -0.065 0.000 2.919 12 V HA 0.645 4.764 4.120 -0.002 0.000 0.316 12 V C -0.426 175.645 176.094 -0.038 0.000 1.077 12 V CA -0.765 61.496 62.300 -0.064 0.000 0.977 12 V CB 1.846 33.619 31.823 -0.083 0.000 1.039 12 V HN 0.743 nan 8.190 nan 0.000 0.441 13 Q N 2.713 122.494 119.800 -0.031 0.000 2.230 13 Q HA 0.450 4.789 4.340 -0.002 0.000 0.248 13 Q C -2.477 173.514 176.000 -0.016 0.000 0.915 13 Q CA -1.912 53.883 55.803 -0.013 0.000 0.900 13 Q CB 1.308 30.045 28.738 -0.002 0.000 1.229 13 Q HN 0.594 nan 8.270 nan 0.000 0.439 14 P HA -0.191 nan 4.420 nan 0.000 0.266 14 P C 0.130 177.422 177.300 -0.013 0.000 1.186 14 P CA 0.791 63.886 63.100 -0.008 0.000 0.767 14 P CB 0.799 32.498 31.700 -0.001 0.000 0.820 15 S N -1.051 114.639 115.700 -0.017 0.000 2.929 15 S HA -0.140 4.329 4.470 -0.002 0.000 0.271 15 S C 0.489 175.072 174.600 -0.028 0.000 1.295 15 S CA 1.048 59.236 58.200 -0.020 0.000 1.277 15 S CB -0.969 62.222 63.200 -0.015 0.000 1.557 15 S HN 0.607 nan 8.310 nan 0.000 0.666 16 Q N 0.587 120.366 119.800 -0.035 0.000 2.207 16 Q HA 0.633 4.972 4.340 -0.002 0.000 0.237 16 Q C -0.198 175.763 176.000 -0.064 0.000 0.998 16 Q CA -0.366 55.409 55.803 -0.047 0.000 0.951 16 Q CB 1.378 30.088 28.738 -0.047 0.000 1.213 16 Q HN 0.334 nan 8.270 nan 0.000 0.499 17 S N 1.035 116.688 115.700 -0.078 0.000 2.442 17 S HA 0.350 4.819 4.470 -0.002 0.000 0.297 17 S C -0.414 174.107 174.600 -0.132 0.000 1.131 17 S CA -0.600 57.539 58.200 -0.102 0.000 1.092 17 S CB 0.471 63.612 63.200 -0.099 0.000 0.998 17 S HN 0.349 nan 8.310 nan 0.000 0.478 18 L N 3.903 125.025 121.223 -0.168 0.000 2.319 18 L HA 0.517 4.856 4.340 -0.002 0.000 0.280 18 L C -0.331 176.380 176.870 -0.265 0.000 1.099 18 L CA 0.605 55.306 54.840 -0.231 0.000 0.828 18 L CB 0.849 42.724 42.059 -0.305 0.000 1.150 18 L HN 0.517 nan 8.230 nan 0.000 0.442 19 S N 6.236 121.787 115.700 -0.249 0.000 2.659 19 S HA 0.695 5.164 4.470 -0.002 0.000 0.312 19 S C -0.796 173.664 174.600 -0.233 0.000 1.114 19 S CA -0.500 57.559 58.200 -0.235 0.000 1.063 19 S CB 0.835 63.925 63.200 -0.183 0.000 0.996 19 S HN 0.555 nan 8.310 nan 0.000 0.478 20 L N 2.609 123.662 121.223 -0.284 0.000 2.362 20 L HA 0.642 4.981 4.340 -0.002 0.000 0.275 20 L C 0.183 177.085 176.870 0.052 0.000 0.998 20 L CA -0.635 54.077 54.840 -0.213 0.000 0.820 20 L CB 2.214 43.985 42.059 -0.481 0.000 1.270 20 L HN 0.551 nan 8.230 nan 0.000 0.415 21 T N 0.870 115.555 114.554 0.219 0.000 2.824 21 T HA 0.365 4.714 4.350 -0.002 0.000 0.280 21 T C -0.801 174.030 174.700 0.219 0.000 0.995 21 T CA -0.452 61.878 62.100 0.384 0.000 1.009 21 T CB 1.268 70.396 68.868 0.433 0.000 0.955 21 T HN 0.682 nan 8.240 nan 0.000 0.452 22 c N 5.061 123.639 118.600 -0.037 0.000 2.264 22 c HA 0.696 5.265 4.570 -0.002 0.000 0.322 22 c C 0.272 174.203 174.090 -0.264 0.000 1.210 22 c CA -0.464 55.669 56.329 -0.327 0.000 1.539 22 c CB -0.915 40.907 42.510 -1.147 0.000 2.167 22 c HN 0.956 nan 8.230 nan 0.000 0.463 23 S N 4.134 119.784 115.700 -0.084 0.000 2.465 23 S HA 0.501 4.969 4.470 -0.002 0.000 0.279 23 S C -0.218 174.376 174.600 -0.010 0.000 1.201 23 S CA -0.388 57.789 58.200 -0.038 0.000 1.053 23 S CB 0.996 64.198 63.200 0.003 0.000 0.953 23 S HN 0.677 nan 8.310 nan 0.000 0.488 24 V N 4.065 123.967 119.914 -0.020 0.000 2.417 24 V HA 0.628 4.747 4.120 -0.002 0.000 0.291 24 V C 0.362 176.446 176.094 -0.016 0.000 1.024 24 V CA -0.800 61.499 62.300 -0.002 0.000 0.861 24 V CB 1.443 33.230 31.823 -0.060 0.000 0.985 24 V HN 0.950 nan 8.190 nan 0.000 0.436 25 T N 0.176 114.733 114.554 0.005 0.000 2.863 25 T HA 0.716 5.065 4.350 -0.002 0.000 0.285 25 T C 0.651 175.360 174.700 0.015 0.000 1.009 25 T CA 0.062 62.164 62.100 0.003 0.000 0.989 25 T CB 1.721 70.591 68.868 0.004 0.000 1.004 25 T HN 1.781 nan 8.240 nan 0.000 0.455 26 G N 0.314 109.129 108.800 0.026 0.000 2.159 26 G HA2 -0.123 3.836 3.960 -0.002 0.000 0.227 26 G HA3 -0.123 3.836 3.960 -0.002 0.000 0.227 26 G C -0.271 174.718 174.900 0.148 0.000 0.986 26 G CA 0.114 45.244 45.100 0.049 0.000 0.651 26 G HN 1.413 nan 8.290 nan 0.000 0.523 27 Y N 0.005 120.284 120.300 -0.034 0.000 2.365 27 Y HA 0.455 5.003 4.550 -0.002 0.000 0.324 27 Y C -0.437 175.435 175.900 -0.046 0.000 1.330 27 Y CA -0.250 57.850 58.100 -0.000 0.000 1.271 27 Y CB 0.673 39.170 38.460 0.063 0.000 1.306 27 Y HN 0.248 nan 8.280 nan 0.000 0.451 28 S N 5.757 121.221 115.700 -0.393 0.000 2.584 28 S HA 0.322 4.791 4.470 -0.002 0.000 0.273 28 S C 1.116 175.559 174.600 -0.261 0.000 1.311 28 S CA -0.664 57.357 58.200 -0.299 0.000 1.034 28 S CB 0.698 63.721 63.200 -0.295 0.000 0.939 28 S HN 0.582 nan 8.310 nan 0.000 0.513 29 I N 2.515 122.834 120.570 -0.418 0.000 2.361 29 I HA -0.107 4.062 4.170 -0.002 0.000 0.251 29 I C 2.580 178.548 176.117 -0.248 0.000 1.133 29 I CA 1.452 62.335 61.300 -0.695 0.000 1.413 29 I CB -1.739 35.775 38.000 -0.810 0.000 1.073 29 I HN 0.645 nan 8.210 nan 0.000 0.424 30 T N -0.516 113.917 114.554 -0.201 0.000 3.067 30 T HA -0.012 4.337 4.350 -0.002 0.000 0.261 30 T C 2.056 176.682 174.700 -0.122 0.000 1.110 30 T CA 1.171 63.193 62.100 -0.130 0.000 1.113 30 T CB 0.051 68.844 68.868 -0.126 0.000 0.917 30 T HN 0.226 nan 8.240 nan 0.000 0.499 31 S N -0.139 115.458 115.700 -0.172 0.000 2.355 31 S HA 0.185 4.654 4.470 -0.002 0.000 0.222 31 S C 1.564 176.070 174.600 -0.157 0.000 1.031 31 S CA 1.200 59.258 58.200 -0.236 0.000 0.993 31 S CB -0.343 62.529 63.200 -0.547 0.000 0.859 31 S HN 0.720 nan 8.310 nan 0.000 0.453 32 G N -1.208 107.600 108.800 0.014 0.000 2.667 32 G HA2 0.530 4.489 3.960 -0.002 0.000 0.209 32 G HA3 0.530 4.489 3.960 -0.002 0.000 0.209 32 G C -0.007 174.652 174.900 -0.401 0.000 1.963 32 G CA -0.210 44.779 45.100 -0.185 0.000 0.728 32 G HN 0.354 nan 8.290 nan 0.000 0.807 33 Y N -0.936 119.293 120.300 -0.119 0.000 3.262 33 Y HA 0.640 5.188 4.550 -0.002 0.000 0.339 33 Y C -0.557 174.805 175.900 -0.897 0.000 1.322 33 Y CA -0.691 57.073 58.100 -0.560 0.000 0.880 33 Y CB 0.117 38.280 38.460 -0.494 0.000 1.117 33 Y HN 0.189 nan 8.280 nan 0.000 0.850 34 Y N -1.315 118.671 120.300 -0.524 0.000 2.377 34 Y HA 0.320 4.869 4.550 -0.002 0.000 0.339 34 Y C -1.548 173.726 175.900 -1.042 0.000 1.011 34 Y CA -1.341 56.325 58.100 -0.722 0.000 1.093 34 Y CB 0.938 38.985 38.460 -0.687 0.000 1.201 34 Y HN 0.276 nan 8.280 nan 0.000 0.455 35 W N 3.708 124.892 121.300 -0.192 0.000 2.336 35 W HA 0.470 5.129 4.660 -0.002 0.000 0.315 35 W C -0.591 175.845 176.519 -0.139 0.000 1.016 35 W CA -0.536 56.533 57.345 -0.461 0.000 1.318 35 W CB 0.753 29.494 29.460 -1.198 0.000 1.247 35 W HN 0.386 nan 8.180 nan 0.000 0.414 36 N N 1.589 120.363 118.700 0.124 0.000 2.430 36 N HA 0.391 5.130 4.740 -0.002 0.000 0.298 36 N C -1.343 174.283 175.510 0.193 0.000 1.130 36 N CA -0.620 52.617 53.050 0.312 0.000 0.894 36 N CB 1.722 40.410 38.487 0.336 0.000 1.209 36 N HN 0.322 nan 8.380 nan 0.000 0.503 37 W N 1.881 123.377 121.300 0.328 0.000 2.529 37 W HA 0.571 5.230 4.660 -0.002 0.000 0.321 37 W C 0.295 176.888 176.519 0.122 0.000 1.047 37 W CA -0.684 56.803 57.345 0.238 0.000 1.216 37 W CB 0.990 30.570 29.460 0.200 0.000 1.357 37 W HN 0.357 nan 8.180 nan 0.000 0.489 38 I N 1.099 121.953 120.570 0.473 0.000 3.042 38 I HA 0.731 4.900 4.170 -0.002 0.000 0.310 38 I C -0.723 175.519 176.117 0.208 0.000 1.117 38 I CA -1.546 59.940 61.300 0.310 0.000 1.003 38 I CB 2.198 40.429 38.000 0.385 0.000 1.228 38 I HN 0.445 nan 8.210 nan 0.000 0.443 39 R N 3.596 124.034 120.500 -0.103 0.000 2.686 39 R HA 0.675 5.014 4.340 -0.002 0.000 0.286 39 R C -2.107 173.940 176.300 -0.423 0.000 0.969 39 R CA -0.868 54.919 56.100 -0.522 0.000 0.898 39 R CB 2.204 31.758 30.300 -1.244 0.000 1.183 39 R HN 0.746 nan 8.270 nan 0.000 0.456 40 L N 3.455 124.487 121.223 -0.318 0.000 2.276 40 L HA 0.455 4.794 4.340 -0.002 0.000 0.286 40 L C -1.279 175.440 176.870 -0.253 0.000 1.024 40 L CA -0.510 54.225 54.840 -0.175 0.000 0.826 40 L CB 0.622 42.740 42.059 0.098 0.000 1.211 40 L HN 0.618 nan 8.230 nan 0.000 0.422 41 F N 6.292 126.235 119.950 -0.012 0.000 2.410 41 F HA 0.337 4.863 4.527 -0.002 0.000 0.334 41 F C -0.805 175.001 175.800 0.010 0.000 1.134 41 F CA -1.113 56.881 58.000 -0.009 0.000 1.227 41 F CB 0.330 39.326 39.000 -0.006 0.000 1.194 41 F HN 0.513 nan 8.300 nan 0.000 0.571 42 P HA -0.132 nan 4.420 nan 0.000 0.219 42 P C 1.264 178.627 177.300 0.104 0.000 1.146 42 P CA 1.355 64.530 63.100 0.125 0.000 0.808 42 P CB -0.132 31.629 31.700 0.102 0.000 0.779 43 G N -0.437 108.435 108.800 0.120 0.000 3.061 43 G HA2 -0.106 3.853 3.960 -0.002 0.000 0.208 43 G HA3 -0.106 3.853 3.960 -0.002 0.000 0.208 43 G C 0.462 175.417 174.900 0.091 0.000 1.175 43 G CA -0.276 44.872 45.100 0.079 0.000 0.812 43 G HN 0.297 nan 8.290 nan 0.000 0.523 44 N N -0.163 118.606 118.700 0.114 0.000 2.714 44 N HA -0.140 4.598 4.740 -0.002 0.000 0.253 44 N C -0.493 175.079 175.510 0.104 0.000 1.024 44 N CA 1.023 54.129 53.050 0.092 0.000 0.726 44 N CB -0.589 37.931 38.487 0.055 0.000 0.908 44 N HN 0.689 nan 8.380 nan 0.000 0.542 45 K N 0.137 120.639 120.400 0.170 0.000 2.507 45 K HA 0.473 4.791 4.320 -0.002 0.000 0.253 45 K C -0.177 176.548 176.600 0.208 0.000 0.969 45 K CA -0.687 55.709 56.287 0.181 0.000 0.908 45 K CB 1.499 34.114 32.500 0.193 0.000 1.127 45 K HN 0.043 nan 8.250 nan 0.000 0.437 46 L N 2.596 123.894 121.223 0.124 0.000 2.416 46 L HA 0.185 4.524 4.340 -0.002 0.000 0.272 46 L C 0.120 177.072 176.870 0.137 0.000 1.161 46 L CA 0.148 55.045 54.840 0.095 0.000 0.845 46 L CB 0.823 42.936 42.059 0.089 0.000 1.119 46 L HN 0.783 nan 8.230 nan 0.000 0.464 47 E N 2.954 123.211 120.200 0.095 0.000 2.224 47 E HA 0.134 4.483 4.350 -0.002 0.000 0.265 47 E C -1.577 175.128 176.600 0.175 0.000 0.878 47 E CA -0.850 55.641 56.400 0.153 0.000 0.759 47 E CB 1.315 31.114 29.700 0.165 0.000 1.164 47 E HN 0.461 nan 8.360 nan 0.000 0.414 48 W N 5.865 127.219 121.300 0.090 0.000 2.304 48 W HA 0.227 4.886 4.660 -0.001 0.000 0.313 48 W C -0.272 176.321 176.519 0.122 0.000 1.323 48 W CA -0.235 57.173 57.345 0.106 0.000 1.223 48 W CB 0.976 30.476 29.460 0.067 0.000 1.237 48 W HN 0.401 nan 8.180 nan 0.000 0.535 49 V N 5.686 125.213 119.914 -0.644 0.000 2.672 49 V HA 0.488 4.607 4.120 -0.002 0.000 0.242 49 V C 1.144 176.705 176.094 -0.888 0.000 1.059 49 V CA 1.128 63.122 62.300 -0.511 0.000 1.081 49 V CB -0.772 30.988 31.823 -0.104 0.000 0.752 49 V HN 0.863 nan 8.190 nan 0.000 0.472 50 G N -0.853 107.233 108.800 -1.190 0.000 2.320 50 G HA2 0.419 4.378 3.960 -0.002 0.000 0.297 50 G HA3 0.419 4.378 3.960 -0.002 0.000 0.297 50 G C -1.781 173.207 174.900 0.146 0.000 1.344 50 G CA -0.208 44.470 45.100 -0.705 0.000 0.851 50 G HN 0.431 nan 8.290 nan 0.000 0.567 51 Y N -1.530 118.965 120.300 0.326 0.000 2.615 51 Y HA 0.860 5.408 4.550 -0.002 0.000 0.341 51 Y C -1.024 175.034 175.900 0.263 0.000 1.089 51 Y CA -1.685 56.625 58.100 0.350 0.000 1.049 51 Y CB 2.153 40.829 38.460 0.359 0.000 1.296 51 Y HN 0.714 nan 8.280 nan 0.000 0.470 52 I N 3.121 124.057 120.570 0.609 0.000 2.509 52 I HA 0.455 4.624 4.170 -0.002 0.000 0.293 52 I C -0.227 176.110 176.117 0.366 0.000 1.020 52 I CA -0.622 60.954 61.300 0.460 0.000 1.088 52 I CB 1.976 40.160 38.000 0.306 0.000 1.267 52 I HN 0.979 nan 8.210 nan 0.000 0.430 53 S N 3.593 119.474 115.700 0.302 0.000 2.661 53 S HA 0.176 4.645 4.470 -0.002 0.000 0.265 53 S C 0.881 175.542 174.600 0.103 0.000 1.225 53 S CA 0.029 58.292 58.200 0.105 0.000 0.986 53 S CB 0.825 64.063 63.200 0.064 0.000 1.008 53 S HN 0.839 nan 8.310 nan 0.000 0.565 54 N N -0.353 118.353 118.700 0.009 0.000 2.381 54 N HA -0.099 4.639 4.740 -0.002 0.000 0.182 54 N C 1.056 176.549 175.510 -0.027 0.000 1.025 54 N CA 0.918 53.974 53.050 0.011 0.000 0.888 54 N CB -0.422 38.044 38.487 -0.036 0.000 0.965 54 N HN 0.343 nan 8.380 nan 0.000 0.438 55 V N -0.925 118.978 119.914 -0.019 0.000 2.788 55 V HA 0.290 4.408 4.120 -0.002 0.000 0.251 55 V C 1.624 177.735 176.094 0.027 0.000 1.068 55 V CA 0.953 63.252 62.300 -0.002 0.000 1.090 55 V CB -0.687 31.140 31.823 0.007 0.000 0.710 55 V HN 0.633 nan 8.190 nan 0.000 0.467 56 G N 0.584 109.419 108.800 0.059 0.000 2.143 56 G HA2 -0.166 3.792 3.960 -0.002 0.000 0.175 56 G HA3 -0.166 3.792 3.960 -0.002 0.000 0.175 56 G C -0.454 174.509 174.900 0.106 0.000 1.004 56 G CA -0.094 45.054 45.100 0.081 0.000 0.671 56 G HN 0.509 nan 8.290 nan 0.000 0.512 57 D N 0.596 121.078 120.400 0.135 0.000 2.264 57 D HA 0.489 5.128 4.640 -0.002 0.000 0.250 57 D C 0.536 176.942 176.300 0.176 0.000 1.113 57 D CA 0.032 54.118 54.000 0.143 0.000 0.871 57 D CB 0.570 41.472 40.800 0.170 0.000 1.167 57 D HN 0.403 nan 8.370 nan 0.000 0.447 58 N N 1.688 120.394 118.700 0.010 0.000 2.508 58 N HA 0.373 5.112 4.740 -0.002 0.000 0.285 58 N C -0.715 174.517 175.510 -0.464 0.000 1.144 58 N CA -0.587 52.322 53.050 -0.235 0.000 0.978 58 N CB 0.952 39.176 38.487 -0.439 0.000 1.180 58 N HN 0.293 nan 8.380 nan 0.000 0.484 59 N N 1.711 119.949 118.700 -0.771 0.000 2.616 59 N HA 0.154 4.893 4.740 -0.002 0.000 0.281 59 N C -1.915 173.305 175.510 -0.485 0.000 1.145 59 N CA -0.289 52.342 53.050 -0.699 0.000 0.919 59 N CB 0.774 38.650 38.487 -1.018 0.000 1.509 59 N HN 0.385 nan 8.380 nan 0.000 0.537 60 Y N 0.943 121.169 120.300 -0.124 0.000 2.509 60 Y HA 0.324 4.873 4.550 -0.002 0.000 0.341 60 Y C 0.640 176.455 175.900 -0.142 0.000 1.038 60 Y CA -1.019 56.947 58.100 -0.224 0.000 1.089 60 Y CB 0.764 39.145 38.460 -0.132 0.000 1.241 60 Y HN 0.457 nan 8.280 nan 0.000 0.468 61 N N 4.100 122.713 118.700 -0.146 0.000 2.411 61 N HA 0.010 4.749 4.740 -0.002 0.000 0.261 61 N C -1.626 173.927 175.510 0.071 0.000 1.248 61 N CA -0.999 52.077 53.050 0.044 0.000 0.885 61 N CB 0.857 39.319 38.487 -0.042 0.000 1.062 61 N HN 0.344 nan 8.380 nan 0.000 0.471 62 P HA -0.146 nan 4.420 nan 0.000 0.222 62 P C 1.070 178.399 177.300 0.048 0.000 1.147 62 P CA 0.806 63.951 63.100 0.074 0.000 0.790 62 P CB 0.192 31.936 31.700 0.074 0.000 0.780 63 S N -0.349 115.383 115.700 0.052 0.000 2.383 63 S HA -0.081 4.388 4.470 -0.002 0.000 0.229 63 S C 1.529 176.140 174.600 0.019 0.000 1.030 63 S CA 1.059 59.284 58.200 0.042 0.000 1.002 63 S CB -0.602 62.635 63.200 0.062 0.000 0.829 63 S HN 0.116 nan 8.310 nan 0.000 0.467 64 L N 0.853 122.073 121.223 -0.004 0.000 3.069 64 L HA 0.325 4.664 4.340 -0.002 0.000 0.271 64 L C 1.653 178.465 176.870 -0.096 0.000 1.201 64 L CA -0.196 54.619 54.840 -0.042 0.000 1.015 64 L CB 0.013 42.041 42.059 -0.051 0.000 1.371 64 L HN 0.228 nan 8.230 nan 0.000 0.574 65 K N 0.361 120.728 120.400 -0.055 0.000 2.209 65 K HA -0.159 4.159 4.320 -0.002 0.000 0.204 65 K C 0.760 177.300 176.600 -0.100 0.000 1.048 65 K CA 1.941 58.193 56.287 -0.058 0.000 0.940 65 K CB -0.309 32.231 32.500 0.066 0.000 0.729 65 K HN 0.415 nan 8.250 nan 0.000 0.451 66 D N -0.263 120.095 120.400 -0.069 0.000 2.349 66 D HA 0.016 4.655 4.640 -0.002 0.000 0.215 66 D C 1.666 177.914 176.300 -0.086 0.000 1.016 66 D CA 0.033 54.000 54.000 -0.055 0.000 0.870 66 D CB 0.332 41.117 40.800 -0.024 0.000 0.917 66 D HN 0.190 nan 8.370 nan 0.000 0.524 67 R N -0.239 120.185 120.500 -0.127 0.000 2.140 67 R HA 0.224 4.563 4.340 -0.002 0.000 0.200 67 R C 0.012 176.204 176.300 -0.181 0.000 1.069 67 R CA -0.087 55.938 56.100 -0.124 0.000 1.088 67 R CB 0.046 30.288 30.300 -0.097 0.000 1.012 67 R HN 0.133 nan 8.270 nan 0.000 0.500 68 L N -0.751 120.304 121.223 -0.279 0.000 2.418 68 L HA 0.483 4.822 4.340 -0.002 0.000 0.265 68 L C -0.097 176.522 176.870 -0.419 0.000 1.143 68 L CA -0.567 54.073 54.840 -0.334 0.000 0.809 68 L CB 1.078 42.921 42.059 -0.359 0.000 1.124 68 L HN -0.167 nan 8.230 nan 0.000 0.456 69 S N 1.681 117.247 115.700 -0.223 0.000 2.779 69 S HA 0.662 5.131 4.470 -0.002 0.000 0.293 69 S C -0.725 173.948 174.600 0.121 0.000 1.150 69 S CA -0.538 57.637 58.200 -0.042 0.000 1.057 69 S CB 0.210 63.420 63.200 0.017 0.000 1.021 69 S HN 0.571 nan 8.310 nan 0.000 0.485 70 I N 5.548 126.323 120.570 0.342 0.000 2.291 70 I HA 0.279 4.448 4.170 -0.002 0.000 0.290 70 I C 0.580 176.948 176.117 0.419 0.000 1.050 70 I CA -0.240 61.325 61.300 0.442 0.000 1.245 70 I CB 1.105 39.476 38.000 0.617 0.000 1.405 70 I HN 0.544 nan 8.210 nan 0.000 0.478 71 T N 4.809 119.620 114.554 0.428 0.000 2.937 71 T HA 0.773 5.121 4.350 -0.002 0.000 0.283 71 T C -0.174 174.754 174.700 0.379 0.000 1.012 71 T CA -1.001 61.340 62.100 0.403 0.000 0.997 71 T CB 1.941 71.061 68.868 0.420 0.000 1.136 71 T HN 0.702 nan 8.240 nan 0.000 0.551 72 R N -0.562 120.100 120.500 0.270 0.000 2.799 72 R HA 0.724 5.063 4.340 -0.002 0.000 0.270 72 R C -2.248 174.139 176.300 0.144 0.000 1.010 72 R CA -0.893 55.242 56.100 0.058 0.000 0.916 72 R CB 1.499 31.801 30.300 0.002 0.000 1.228 72 R HN 0.566 nan 8.270 nan 0.000 0.469 73 D N 0.360 120.780 120.400 0.033 0.000 2.421 73 D HA 0.249 4.888 4.640 -0.002 0.000 0.254 73 D C 0.024 176.322 176.300 -0.004 0.000 1.238 73 D CA -0.486 53.574 54.000 0.100 0.000 0.919 73 D CB 2.079 43.020 40.800 0.237 0.000 1.152 73 D HN 0.559 nan 8.370 nan 0.000 0.552 74 T N 0.868 115.411 114.554 -0.018 0.000 2.759 74 T HA -0.131 4.218 4.350 -0.002 0.000 0.269 74 T C 1.786 176.457 174.700 -0.048 0.000 1.042 74 T CA 1.436 63.501 62.100 -0.058 0.000 1.140 74 T CB 0.033 68.872 68.868 -0.049 0.000 0.864 74 T HN 0.338 nan 8.240 nan 0.000 0.455 75 S N 1.129 116.820 115.700 -0.015 0.000 2.368 75 S HA -0.055 4.414 4.470 -0.002 0.000 0.225 75 S C 1.887 176.481 174.600 -0.011 0.000 1.030 75 S CA 1.092 59.287 58.200 -0.010 0.000 0.999 75 S CB -0.118 63.087 63.200 0.009 0.000 0.844 75 S HN 0.535 nan 8.310 nan 0.000 0.459 76 K N 0.682 121.083 120.400 0.002 0.000 2.353 76 K HA 0.215 4.534 4.320 -0.002 0.000 0.195 76 K C -0.003 176.581 176.600 -0.027 0.000 1.031 76 K CA -0.131 56.160 56.287 0.006 0.000 1.079 76 K CB 0.113 32.644 32.500 0.052 0.000 0.857 76 K HN 0.265 nan 8.250 nan 0.000 0.535 77 N N 2.528 121.188 118.700 -0.066 0.000 2.699 77 N HA -0.167 4.572 4.740 -0.002 0.000 0.257 77 N C -1.548 173.882 175.510 -0.133 0.000 1.077 77 N CA 0.422 53.397 53.050 -0.124 0.000 0.702 77 N CB -0.519 37.900 38.487 -0.114 0.000 0.886 77 N HN 0.419 nan 8.380 nan 0.000 0.549 78 Q N 0.441 120.139 119.800 -0.170 0.000 2.353 78 Q HA 0.505 4.844 4.340 -0.002 0.000 0.275 78 Q C -0.917 174.801 176.000 -0.470 0.000 1.029 78 Q CA -1.007 54.653 55.803 -0.238 0.000 0.848 78 Q CB 1.058 29.674 28.738 -0.203 0.000 1.390 78 Q HN 0.247 nan 8.270 nan 0.000 0.401 79 F N -0.355 119.227 119.950 -0.614 0.000 2.541 79 F HA 0.895 5.421 4.527 -0.002 0.000 0.331 79 F C -1.216 174.366 175.800 -0.364 0.000 1.057 79 F CA -1.225 56.423 58.000 -0.587 0.000 0.975 79 F CB 1.271 40.175 39.000 -0.161 0.000 1.246 79 F HN 0.423 nan 8.300 nan 0.000 0.484 80 F N 1.745 121.969 119.950 0.458 0.000 2.551 80 F HA 0.576 5.102 4.527 -0.002 0.000 0.316 80 F C -0.876 175.052 175.800 0.214 0.000 1.089 80 F CA -1.232 56.941 58.000 0.288 0.000 0.915 80 F CB 1.987 41.056 39.000 0.115 0.000 1.186 80 F HN 0.465 nan 8.300 nan 0.000 0.456 81 L N 3.085 124.190 121.223 -0.197 0.000 2.309 81 L HA 0.542 4.881 4.340 -0.002 0.000 0.282 81 L C -0.781 175.888 176.870 -0.335 0.000 1.036 81 L CA -0.549 53.942 54.840 -0.582 0.000 0.806 81 L CB 1.353 42.522 42.059 -1.483 0.000 1.220 81 L HN 0.663 nan 8.230 nan 0.000 0.429 82 K N 5.118 125.380 120.400 -0.231 0.000 2.621 82 K HA 0.374 4.693 4.320 -0.002 0.000 0.233 82 K C -1.715 174.763 176.600 -0.203 0.000 0.972 82 K CA -0.669 55.498 56.287 -0.200 0.000 0.988 82 K CB 0.907 33.335 32.500 -0.120 0.000 1.187 82 K HN 0.554 nan 8.250 nan 0.000 0.471 83 L N 4.424 125.509 121.223 -0.231 0.000 2.261 83 L HA 0.366 4.705 4.340 -0.002 0.000 0.289 83 L C -0.703 176.085 176.870 -0.138 0.000 1.059 83 L CA -0.114 54.617 54.840 -0.181 0.000 0.816 83 L CB 0.465 42.417 42.059 -0.177 0.000 1.191 83 L HN 0.522 nan 8.230 nan 0.000 0.431 84 N N 2.010 120.642 118.700 -0.113 0.000 2.513 84 N HA 0.210 4.949 4.740 -0.002 0.000 0.274 84 N C 0.047 175.518 175.510 -0.065 0.000 1.189 84 N CA 0.516 53.514 53.050 -0.087 0.000 0.975 84 N CB 0.996 39.437 38.487 -0.078 0.000 1.157 84 N HN 0.632 nan 8.380 nan 0.000 0.465 85 S N -1.823 113.844 115.700 -0.054 0.000 3.255 85 S HA -0.148 4.321 4.470 -0.002 0.000 0.358 85 S C 0.180 174.762 174.600 -0.031 0.000 0.915 85 S CA 0.232 58.409 58.200 -0.039 0.000 1.335 85 S CB -2.501 60.680 63.200 -0.031 0.000 0.938 85 S HN 0.506 nan 8.310 nan 0.000 0.550 86 V N -0.032 119.862 119.914 -0.033 0.000 2.881 86 V HA 0.810 4.929 4.120 -0.002 0.000 0.303 86 V C 0.749 176.841 176.094 -0.002 0.000 1.070 86 V CA -0.018 62.271 62.300 -0.017 0.000 1.074 86 V CB 1.071 32.877 31.823 -0.028 0.000 1.012 86 V HN 0.769 nan 8.190 nan 0.000 0.482 87 T N 1.981 116.544 114.554 0.016 0.000 2.905 87 T HA 0.391 4.740 4.350 -0.002 0.000 0.283 87 T C 1.367 176.087 174.700 0.032 0.000 1.031 87 T CA 0.223 62.334 62.100 0.017 0.000 1.002 87 T CB 1.368 70.244 68.868 0.014 0.000 1.200 87 T HN 1.013 nan 8.240 nan 0.000 0.560 88 T N -1.614 112.955 114.554 0.025 0.000 3.051 88 T HA -0.058 4.291 4.350 -0.002 0.000 0.269 88 T C 1.458 176.186 174.700 0.047 0.000 1.127 88 T CA 0.978 63.099 62.100 0.035 0.000 1.107 88 T CB -0.316 68.564 68.868 0.020 0.000 0.898 88 T HN 0.502 nan 8.240 nan 0.000 0.517 89 E N 1.913 122.135 120.200 0.036 0.000 2.058 89 E HA -0.116 4.233 4.350 -0.002 0.000 0.194 89 E C 1.135 177.832 176.600 0.162 0.000 0.997 89 E CA 1.367 57.786 56.400 0.032 0.000 0.801 89 E CB -0.239 29.469 29.700 0.014 0.000 0.746 89 E HN 0.551 nan 8.360 nan 0.000 0.450 90 D N 0.156 120.667 120.400 0.185 0.000 2.504 90 D HA -0.002 4.637 4.640 -0.002 0.000 0.243 90 D C -0.527 175.950 176.300 0.295 0.000 1.203 90 D CA 0.348 54.520 54.000 0.286 0.000 0.847 90 D CB -0.078 40.836 40.800 0.189 0.000 0.973 90 D HN -0.031 nan 8.370 nan 0.000 0.490 91 T N 1.161 115.876 114.554 0.269 0.000 2.794 91 T HA 0.562 4.911 4.350 -0.002 0.000 0.304 91 T C 0.104 174.955 174.700 0.252 0.000 0.973 91 T CA -0.347 61.885 62.100 0.220 0.000 0.972 91 T CB 0.811 69.766 68.868 0.145 0.000 0.952 91 T HN 0.154 nan 8.240 nan 0.000 0.509 92 A N 2.640 125.576 122.820 0.193 0.000 2.610 92 A HA 0.803 5.122 4.320 -0.002 0.000 0.291 92 A C 0.112 177.698 177.584 0.003 0.000 1.086 92 A CA -1.085 50.927 52.037 -0.041 0.000 0.677 92 A CB 0.992 19.649 19.000 -0.572 0.000 1.278 92 A HN 0.610 nan 8.150 nan 0.000 0.414 93 T N -0.556 113.934 114.554 -0.108 0.000 2.749 93 T HA 0.602 4.951 4.350 -0.002 0.000 0.295 93 T C -0.847 173.712 174.700 -0.236 0.000 0.936 93 T CA 0.095 62.130 62.100 -0.108 0.000 1.060 93 T CB -0.191 68.574 68.868 -0.171 0.000 0.904 93 T HN 0.344 nan 8.240 nan 0.000 0.500 94 Y N 2.458 122.644 120.300 -0.190 0.000 2.323 94 Y HA 0.519 5.068 4.550 -0.002 0.000 0.331 94 Y C -0.315 175.599 175.900 0.023 0.000 1.092 94 Y CA -1.183 56.906 58.100 -0.019 0.000 1.150 94 Y CB 1.145 39.610 38.460 0.009 0.000 1.200 94 Y HN 0.640 nan 8.280 nan 0.000 0.472 95 Y N 1.472 122.054 120.300 0.470 0.000 2.409 95 Y HA 0.492 5.041 4.550 -0.002 0.000 0.343 95 Y C -0.063 176.058 175.900 0.367 0.000 0.973 95 Y CA -1.393 56.978 58.100 0.450 0.000 1.064 95 Y CB 1.375 40.150 38.460 0.524 0.000 1.207 95 Y HN 0.731 nan 8.280 nan 0.000 0.452 96 c N 1.204 119.884 118.600 0.132 0.000 2.365 96 c HA 1.009 5.578 4.570 -0.002 0.000 0.351 96 c C 0.001 174.044 174.090 -0.078 0.000 1.240 96 c CA -0.614 55.460 56.329 -0.425 0.000 2.062 96 c CB -0.096 41.645 42.510 -1.282 0.000 2.387 96 c HN 1.012 nan 8.230 nan 0.000 0.537 97 A N 3.262 125.995 122.820 -0.146 0.000 2.574 97 A HA 0.793 5.112 4.320 -0.002 0.000 0.297 97 A C -0.720 176.685 177.584 -0.299 0.000 1.062 97 A CA -0.674 51.142 52.037 -0.369 0.000 0.686 97 A CB 1.102 19.369 19.000 -1.223 0.000 1.285 97 A HN 1.058 nan 8.150 nan 0.000 0.403 98 R N 1.003 121.285 120.500 -0.363 0.000 2.357 98 R HA 0.553 4.892 4.340 -0.002 0.000 0.296 98 R C -0.196 175.788 176.300 -0.527 0.000 1.052 98 R CA 0.415 56.136 56.100 -0.633 0.000 0.988 98 R CB 0.739 30.595 30.300 -0.740 0.000 1.025 98 R HN 0.927 nan 8.270 nan 0.000 0.469 99 S N 2.395 117.808 115.700 -0.477 0.000 2.482 99 S HA 0.348 4.817 4.470 -0.002 0.000 0.303 99 S C -0.676 173.743 174.600 -0.302 0.000 1.091 99 S CA -1.021 56.997 58.200 -0.302 0.000 1.057 99 S CB 1.964 65.085 63.200 -0.132 0.000 1.031 99 S HN 0.672 nan 8.310 nan 0.000 0.485 100 E N 1.107 121.057 120.200 -0.417 0.000 2.342 100 E HA 0.402 4.750 4.350 -0.002 0.000 0.257 100 E C -1.365 175.122 176.600 -0.188 0.000 1.150 100 E CA -0.691 55.314 56.400 -0.658 0.000 0.926 100 E CB 0.651 29.791 29.700 -0.933 0.000 1.074 100 E HN 0.713 nan 8.360 nan 0.000 0.449 101 Y N 0.936 121.025 120.300 -0.352 0.000 2.315 101 Y HA 0.309 4.858 4.550 -0.002 0.000 0.324 101 Y C -1.895 173.771 175.900 -0.389 0.000 1.062 101 Y CA -0.832 57.040 58.100 -0.380 0.000 1.159 101 Y CB 0.716 38.962 38.460 -0.357 0.000 1.145 101 Y HN 0.445 nan 8.280 nan 0.000 0.442 102 Y N 3.253 123.106 120.300 -0.745 0.000 2.387 102 Y HA 0.218 4.767 4.550 -0.001 0.000 0.336 102 Y C 1.486 176.806 175.900 -0.968 0.000 1.067 102 Y CA -0.027 57.675 58.100 -0.664 0.000 1.114 102 Y CB 2.177 40.430 38.460 -0.344 0.000 1.208 102 Y HN 0.700 nan 8.280 nan 0.000 0.458 103 S N -0.309 115.066 115.700 -0.542 0.000 2.442 103 S HA -0.123 4.346 4.470 -0.002 0.000 0.236 103 S C 1.357 175.847 174.600 -0.184 0.000 1.007 103 S CA 1.424 59.391 58.200 -0.388 0.000 0.965 103 S CB -0.543 62.584 63.200 -0.122 0.000 0.773 103 S HN 0.491 nan 8.310 nan 0.000 0.504 104 V N 2.430 122.255 119.914 -0.149 0.000 2.341 104 V HA -0.043 4.076 4.120 -0.002 0.000 0.240 104 V C 3.007 179.052 176.094 -0.081 0.000 1.035 104 V CA 1.851 64.096 62.300 -0.090 0.000 1.033 104 V CB -1.066 30.704 31.823 -0.088 0.000 0.678 104 V HN 0.798 nan 8.190 nan 0.000 0.464 105 T N -2.220 112.276 114.554 -0.096 0.000 3.088 105 T HA 0.359 4.707 4.350 -0.002 0.000 0.259 105 T C 1.183 175.865 174.700 -0.029 0.000 1.122 105 T CA 0.818 62.883 62.100 -0.059 0.000 1.095 105 T CB -0.060 68.770 68.868 -0.063 0.000 0.930 105 T HN 1.062 nan 8.240 nan 0.000 0.508 106 G N 1.156 109.902 108.800 -0.090 0.000 2.598 106 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.244 106 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.244 106 G C -0.628 174.275 174.900 0.005 0.000 1.302 106 G CA -0.348 44.758 45.100 0.010 0.000 0.903 106 G HN 0.520 nan 8.290 nan 0.000 0.575 107 Y N 0.568 120.961 120.300 0.156 0.000 2.300 107 Y HA 0.529 5.078 4.550 -0.002 0.000 0.328 107 Y C 1.010 176.885 175.900 -0.041 0.000 1.270 107 Y CA 0.503 58.626 58.100 0.039 0.000 1.352 107 Y CB 1.475 39.885 38.460 -0.082 0.000 1.286 107 Y HN 1.427 nan 8.280 nan 0.000 0.536 108 A N 2.618 125.482 122.820 0.074 0.000 2.518 108 A HA 0.473 4.792 4.320 -0.002 0.000 0.295 108 A C -1.185 176.336 177.584 -0.105 0.000 1.052 108 A CA -0.782 51.248 52.037 -0.012 0.000 0.824 108 A CB 0.480 19.466 19.000 -0.023 0.000 1.325 108 A HN 0.736 nan 8.150 nan 0.000 0.394 109 M N 3.341 122.877 119.600 -0.107 0.000 2.156 109 M HA 0.191 4.670 4.480 -0.002 0.000 0.345 109 M C 0.458 176.631 176.300 -0.212 0.000 1.398 109 M CA -0.101 55.038 55.300 -0.268 0.000 1.148 109 M CB 0.561 32.904 32.600 -0.428 0.000 1.663 109 M HN 0.837 nan 8.290 nan 0.000 0.464 110 D N 2.278 122.490 120.400 -0.314 0.000 2.423 110 D HA -0.023 4.616 4.640 -0.002 0.000 0.212 110 D C -0.335 175.718 176.300 -0.411 0.000 1.060 110 D CA 0.500 54.305 54.000 -0.325 0.000 0.872 110 D CB 0.344 40.872 40.800 -0.454 0.000 1.012 110 D HN 0.432 nan 8.370 nan 0.000 0.503 111 Y N -0.347 119.840 120.300 -0.188 0.000 2.338 111 Y HA 0.398 4.947 4.550 -0.002 0.000 0.333 111 Y C -0.893 174.933 175.900 -0.122 0.000 0.968 111 Y CA -1.240 56.821 58.100 -0.065 0.000 1.123 111 Y CB 1.433 39.851 38.460 -0.070 0.000 1.165 111 Y HN -0.221 nan 8.280 nan 0.000 0.452 112 W N 1.713 123.119 121.300 0.176 0.000 2.666 112 W HA 0.648 5.306 4.660 -0.002 0.000 0.334 112 W C 0.462 177.080 176.519 0.166 0.000 1.051 112 W CA -0.783 56.636 57.345 0.125 0.000 1.224 112 W CB 1.609 31.088 29.460 0.031 0.000 1.405 112 W HN 0.645 nan 8.180 nan 0.000 0.513 113 G N 0.781 109.847 108.800 0.442 0.000 2.651 113 G HA2 0.133 4.092 3.960 -0.002 0.000 0.260 113 G HA3 0.133 4.092 3.960 -0.002 0.000 0.260 113 G C 0.691 175.840 174.900 0.416 0.000 1.216 113 G CA -0.381 44.927 45.100 0.347 0.000 0.913 113 G HN 0.674 nan 8.290 nan 0.000 0.535 114 Q N -0.667 119.300 119.800 0.279 0.000 2.172 114 Q HA 0.245 4.584 4.340 -0.002 0.000 0.200 114 Q C 1.026 177.164 176.000 0.230 0.000 0.964 114 Q CA 0.706 56.648 55.803 0.232 0.000 0.855 114 Q CB -0.040 28.781 28.738 0.138 0.000 0.918 114 Q HN 1.538 nan 8.270 nan 0.000 0.444 115 G N 0.888 109.758 108.800 0.117 0.000 3.434 115 G HA2 -0.147 3.811 3.960 -0.002 0.000 0.686 115 G HA3 -0.147 3.811 3.960 -0.002 0.000 0.686 115 G C -0.791 174.018 174.900 -0.151 0.000 1.099 115 G CA -0.124 44.780 45.100 -0.327 0.000 0.931 115 G HN 0.234 nan 8.290 nan 0.000 0.520 116 T N 1.730 116.222 114.554 -0.103 0.000 2.772 116 T HA 0.644 4.993 4.350 -0.002 0.000 0.288 116 T C 0.724 175.415 174.700 -0.015 0.000 0.994 116 T CA 0.258 62.344 62.100 -0.023 0.000 0.951 116 T CB 0.517 69.403 68.868 0.030 0.000 0.933 116 T HN 0.787 nan 8.240 nan 0.000 0.447 117 T N 5.246 119.788 114.554 -0.021 0.000 2.752 117 T HA 0.407 4.755 4.350 -0.002 0.000 0.295 117 T C 0.333 175.047 174.700 0.024 0.000 0.923 117 T CA -0.478 61.627 62.100 0.009 0.000 1.112 117 T CB 0.228 69.096 68.868 -0.000 0.000 0.884 117 T HN 0.717 nan 8.240 nan 0.000 0.525 118 V N 2.263 122.218 119.914 0.069 0.000 2.483 118 V HA 0.813 4.932 4.120 -0.002 0.000 0.295 118 V C -0.247 175.880 176.094 0.055 0.000 1.035 118 V CA -0.543 61.771 62.300 0.024 0.000 0.896 118 V CB 1.851 33.636 31.823 -0.063 0.000 0.986 118 V HN 0.766 nan 8.190 nan 0.000 0.447 119 T N 4.705 119.272 114.554 0.021 0.000 2.792 119 T HA 0.502 4.851 4.350 -0.002 0.000 0.280 119 T C -0.285 174.425 174.700 0.016 0.000 0.990 119 T CA -0.385 61.734 62.100 0.032 0.000 0.960 119 T CB 1.430 70.312 68.868 0.024 0.000 0.939 119 T HN 0.716 nan 8.240 nan 0.000 0.439 120 V N 3.517 123.449 119.914 0.031 0.000 2.338 120 V HA 0.463 4.582 4.120 -0.002 0.000 0.255 120 V C 0.441 176.546 176.094 0.018 0.000 1.082 120 V CA -0.106 62.204 62.300 0.017 0.000 0.951 120 V CB 0.263 32.103 31.823 0.028 0.000 1.102 120 V HN 0.925 nan 8.190 nan 0.000 0.489 121 S N 2.810 118.516 115.700 0.010 0.000 2.599 121 S HA 0.442 4.911 4.470 -0.002 0.000 0.287 121 S C 0.855 175.466 174.600 0.018 0.000 1.105 121 S CA -0.339 57.871 58.200 0.016 0.000 0.899 121 S CB 2.306 65.516 63.200 0.018 0.000 1.100 121 S HN 0.540 nan 8.310 nan 0.000 0.482 122 S N 1.444 117.160 115.700 0.026 0.000 2.593 122 S HA 0.412 4.881 4.470 -0.002 0.000 0.217 122 S C 0.740 175.374 174.600 0.057 0.000 0.966 122 S CA 0.233 58.453 58.200 0.034 0.000 0.914 122 S CB -0.575 62.642 63.200 0.028 0.000 0.776 122 S HN 0.834 nan 8.310 nan 0.000 0.523 123 A N 0.610 123.466 122.820 0.060 0.000 2.366 123 A HA 0.396 4.715 4.320 -0.002 0.000 0.250 123 A C -0.482 177.190 177.584 0.148 0.000 1.099 123 A CA -0.272 51.824 52.037 0.098 0.000 0.794 123 A CB 0.060 19.105 19.000 0.076 0.000 1.056 123 A HN 0.664 nan 8.150 nan 0.000 0.499 124 W N 1.346 122.637 121.300 -0.015 0.000 2.433 124 W HA 0.566 5.225 4.660 -0.002 0.000 0.315 124 W C 0.420 176.931 176.519 -0.014 0.000 1.087 124 W CA -0.505 56.825 57.345 -0.024 0.000 1.205 124 W CB 0.858 30.297 29.460 -0.035 0.000 1.288 124 W HN 0.740 nan 8.180 nan 0.000 0.504 125 R N 1.467 121.577 120.500 -0.649 0.000 2.948 125 R HA 0.293 4.632 4.340 -0.002 0.000 0.216 125 R C -1.019 174.566 176.300 -1.193 0.000 1.557 125 R CA -0.801 54.918 56.100 -0.636 0.000 0.970 125 R CB 0.820 30.911 30.300 -0.348 0.000 2.255 125 R HN 0.401 nan 8.270 nan 0.000 0.527 126 H N 1.889 120.528 119.070 -0.717 0.000 3.108 126 H HA 0.298 4.853 4.556 -0.002 0.000 0.301 126 H C -1.927 173.211 175.328 -0.317 0.000 1.139 126 H CA -1.701 53.985 56.048 -0.604 0.000 1.552 126 H CB 0.526 30.056 29.762 -0.386 0.000 1.663 126 H HN 0.505 nan 8.280 nan 0.000 0.517 127 P HA 0.000 nan 4.420 nan 0.000 0.216 127 P CA 0.000 63.074 63.100 -0.044 0.000 0.800 127 P CB 0.000 31.654 31.700 -0.076 0.000 0.726