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 3oee_1_H DATA FIRST_RESID 11 DATA SEQUENCE KLQFALPHET LYSXXEVTQV NLPAKSGRIG VLANHVPTVE QLLPGVVEVM DATA SEQUENCE EGSNSKKFFI SGGFATVQPD SQLCVTAIEA XPLESFSXEN IKNLLAEAKK DATA SEQUENCE NVSSSDAREA AEAAIQVEVL ENLQSV 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.608 176.600 0.014 0.000 0.988 11 K CA 0.000 56.302 56.287 0.024 0.000 0.838 11 K CB 0.000 32.522 32.500 0.037 0.000 1.064 12 L N 0.635 121.870 121.223 0.020 0.000 2.325 12 L HA 0.732 5.072 4.340 -0.000 0.000 0.278 12 L C -0.272 176.632 176.870 0.056 0.000 1.023 12 L CA -0.134 54.700 54.840 -0.009 0.000 0.811 12 L CB 2.049 44.043 42.059 -0.108 0.000 1.249 12 L HN 0.741 nan 8.230 nan 0.000 0.431 13 Q N 4.319 124.139 119.800 0.033 0.000 2.347 13 Q HA 0.367 4.707 4.340 -0.000 0.000 0.265 13 Q C -1.709 174.338 176.000 0.079 0.000 1.024 13 Q CA -0.393 55.460 55.803 0.083 0.000 0.731 13 Q CB 1.865 30.631 28.738 0.047 0.000 1.245 13 Q HN 0.579 nan 8.270 nan 0.000 0.472 14 F N 2.009 121.976 119.950 0.028 0.000 2.420 14 F HA 0.690 5.217 4.527 -0.000 0.000 0.342 14 F C -0.579 175.197 175.800 -0.040 0.000 1.113 14 F CA -1.083 56.901 58.000 -0.026 0.000 1.059 14 F CB 1.316 40.302 39.000 -0.023 0.000 1.128 14 F HN 0.514 nan 8.300 nan 0.000 0.475 15 A N 7.664 130.708 122.820 0.375 0.000 2.499 15 A HA 0.622 4.942 4.320 -0.000 0.000 0.280 15 A C -1.521 176.127 177.584 0.107 0.000 1.135 15 A CA -0.561 51.571 52.037 0.158 0.000 0.744 15 A CB 0.335 19.374 19.000 0.066 0.000 1.213 15 A HN 0.712 nan 8.150 nan 0.000 0.434 16 L N 3.584 124.802 121.223 -0.009 0.000 2.379 16 L HA 0.443 4.783 4.340 -0.000 0.000 0.269 16 L C -1.075 175.696 176.870 -0.165 0.000 1.084 16 L CA -2.034 52.727 54.840 -0.131 0.000 0.802 16 L CB 1.414 43.241 42.059 -0.387 0.000 1.175 16 L HN 0.505 nan 8.230 nan 0.000 0.448 17 P HA -0.138 nan 4.420 nan 0.000 0.223 17 P C 0.686 177.991 177.300 0.008 0.000 1.151 17 P CA 1.437 64.530 63.100 -0.011 0.000 0.787 17 P CB -0.039 31.696 31.700 0.058 0.000 0.788 18 H N -2.076 117.009 119.070 0.025 0.000 2.648 18 H HA 0.469 5.025 4.556 -0.000 0.000 0.265 18 H C 0.090 175.425 175.328 0.011 0.000 0.961 18 H CA -0.241 55.818 56.048 0.018 0.000 1.185 18 H CB 0.143 29.917 29.762 0.019 0.000 1.449 18 H HN 0.021 nan 8.280 nan 0.000 0.523 19 E N 0.958 120.956 120.200 -0.337 0.000 2.367 19 E HA 0.170 4.520 4.350 -0.000 0.000 0.292 19 E C -1.178 175.312 176.600 -0.183 0.000 0.900 19 E CA -0.604 55.678 56.400 -0.196 0.000 0.807 19 E CB 1.095 30.715 29.700 -0.135 0.000 1.337 19 E HN 0.270 nan 8.360 nan 0.000 0.394 20 T N 3.929 118.428 114.554 -0.093 0.000 2.728 20 T HA 0.371 4.721 4.350 -0.000 0.000 0.296 20 T C 0.765 175.418 174.700 -0.077 0.000 0.940 20 T CA -0.415 61.651 62.100 -0.056 0.000 1.013 20 T CB 0.355 69.215 68.868 -0.015 0.000 0.912 20 T HN 0.554 nan 8.240 nan 0.000 0.484 21 L N 3.405 124.567 121.223 -0.101 0.000 2.130 21 L HA 0.229 4.569 4.340 -0.000 0.000 0.200 21 L C 1.543 178.312 176.870 -0.169 0.000 1.075 21 L CA 0.654 55.373 54.840 -0.202 0.000 0.768 21 L CB -0.169 41.601 42.059 -0.481 0.000 0.933 21 L HN 0.668 nan 8.230 nan 0.000 0.451 22 Y N -1.175 119.115 120.300 -0.016 0.000 2.500 22 Y HA 0.231 4.781 4.550 -0.000 0.000 0.246 22 Y C 1.693 177.616 175.900 0.039 0.000 1.146 22 Y CA -0.319 57.803 58.100 0.036 0.000 1.230 22 Y CB 0.620 39.138 38.460 0.096 0.000 1.214 22 Y HN -0.014 nan 8.280 nan 0.000 0.526 27 V N 1.787 121.716 119.914 0.025 0.000 3.012 27 V HA 0.757 4.877 4.120 -0.000 0.000 0.307 27 V C 1.009 177.106 176.094 0.006 0.000 1.166 27 V CA 0.353 62.662 62.300 0.015 0.000 0.974 27 V CB 2.539 34.357 31.823 -0.007 0.000 1.040 27 V HN 1.281 nan 8.190 nan 0.000 0.428 28 T N 0.657 115.213 114.554 0.003 0.000 3.056 28 T HA 0.281 4.631 4.350 -0.000 0.000 0.241 28 T C 0.361 175.053 174.700 -0.014 0.000 1.006 28 T CA 0.201 62.300 62.100 -0.001 0.000 1.115 28 T CB 0.457 69.328 68.868 0.005 0.000 0.939 28 T HN 0.520 nan 8.240 nan 0.000 0.462 29 Q N 0.285 120.074 119.800 -0.019 0.000 2.320 29 Q HA 0.616 4.956 4.340 -0.000 0.000 0.272 29 Q C -2.345 173.631 176.000 -0.040 0.000 1.023 29 Q CA -0.636 55.147 55.803 -0.033 0.000 0.855 29 Q CB 2.623 31.344 28.738 -0.027 0.000 1.367 29 Q HN 0.185 nan 8.270 nan 0.000 0.406 30 V N 2.960 122.840 119.914 -0.058 0.000 2.876 30 V HA 0.580 4.700 4.120 -0.000 0.000 0.312 30 V C -1.171 174.890 176.094 -0.056 0.000 1.085 30 V CA -0.937 61.326 62.300 -0.061 0.000 0.945 30 V CB 2.408 34.173 31.823 -0.097 0.000 1.017 30 V HN 0.831 nan 8.190 nan 0.000 0.428 31 N N 3.277 121.959 118.700 -0.029 0.000 2.483 31 N HA 0.743 5.483 4.740 -0.000 0.000 0.267 31 N C -1.234 174.265 175.510 -0.019 0.000 0.998 31 N CA -0.330 52.706 53.050 -0.024 0.000 0.918 31 N CB 1.572 40.057 38.487 -0.003 0.000 1.215 31 N HN 0.533 nan 8.380 nan 0.000 0.500 32 L N 2.135 123.329 121.223 -0.049 0.000 2.319 32 L HA 0.747 5.087 4.340 -0.000 0.000 0.267 32 L C -2.216 174.620 176.870 -0.057 0.000 1.011 32 L CA -1.971 52.831 54.840 -0.064 0.000 0.818 32 L CB 2.250 44.247 42.059 -0.104 0.000 1.316 32 L HN 0.344 nan 8.230 nan 0.000 0.432 33 P HA 0.333 nan 4.420 nan 0.000 0.266 33 P C -0.754 176.495 177.300 -0.086 0.000 1.567 33 P CA -0.324 62.738 63.100 -0.063 0.000 1.077 33 P CB 1.415 33.080 31.700 -0.059 0.000 1.396 34 A N 5.301 128.074 122.820 -0.078 0.000 2.768 34 A HA 0.223 4.543 4.320 -0.000 0.000 0.239 34 A C 1.850 179.378 177.584 -0.094 0.000 1.794 34 A CA -0.032 51.950 52.037 -0.092 0.000 0.853 34 A CB -0.092 18.868 19.000 -0.067 0.000 1.725 34 A HN 0.439 nan 8.150 nan 0.000 0.648 35 K N -0.745 119.602 120.400 -0.089 0.000 2.049 35 K HA -0.208 4.112 4.320 -0.000 0.000 0.219 35 K C 1.466 178.031 176.600 -0.058 0.000 1.056 35 K CA 2.682 58.923 56.287 -0.077 0.000 0.946 35 K CB -0.848 31.621 32.500 -0.052 0.000 0.723 35 K HN 0.399 nan 8.250 nan 0.000 0.453 36 S N -0.442 115.232 115.700 -0.043 0.000 3.265 36 S HA 0.227 4.697 4.470 -0.000 0.000 0.259 36 S C 0.697 175.279 174.600 -0.030 0.000 1.089 36 S CA 0.033 58.214 58.200 -0.032 0.000 0.811 36 S CB 0.582 63.769 63.200 -0.022 0.000 0.858 36 S HN 0.670 nan 8.310 nan 0.000 0.452 37 G N 1.450 110.233 108.800 -0.028 0.000 2.476 37 G HA2 0.479 4.439 3.960 -0.000 0.000 0.269 37 G HA3 0.479 4.439 3.960 -0.000 0.000 0.269 37 G C -0.616 174.265 174.900 -0.032 0.000 1.195 37 G CA -0.473 44.613 45.100 -0.024 0.000 0.843 37 G HN 0.217 nan 8.290 nan 0.000 0.545 38 R N 1.643 122.126 120.500 -0.029 0.000 2.369 38 R HA 0.162 4.502 4.340 -0.000 0.000 0.310 38 R C -0.198 176.077 176.300 -0.042 0.000 1.141 38 R CA -0.635 55.445 56.100 -0.033 0.000 1.116 38 R CB 0.719 31.006 30.300 -0.022 0.000 1.135 38 R HN 0.293 nan 8.270 nan 0.000 0.529 39 I N 1.824 122.361 120.570 -0.055 0.000 2.556 39 I HA 0.044 4.214 4.170 -0.000 0.000 0.284 39 I C 1.014 177.075 176.117 -0.093 0.000 1.114 39 I CA 0.438 61.691 61.300 -0.080 0.000 1.418 39 I CB 1.342 39.290 38.000 -0.086 0.000 1.394 39 I HN 0.613 nan 8.210 nan 0.000 0.552 40 G N 6.691 115.426 108.800 -0.108 0.000 2.800 40 G HA2 0.385 4.345 3.960 -0.000 0.000 0.340 40 G HA3 0.385 4.345 3.960 -0.000 0.000 0.340 40 G C -0.224 174.583 174.900 -0.155 0.000 1.089 40 G CA -0.358 44.680 45.100 -0.102 0.000 1.144 40 G HN 0.412 nan 8.290 nan 0.000 0.461 41 V N 4.052 123.866 119.914 -0.166 0.000 2.539 41 V HA -0.097 4.023 4.120 -0.000 0.000 0.294 41 V C 0.976 176.977 176.094 -0.156 0.000 0.994 41 V CA 0.528 62.702 62.300 -0.210 0.000 1.169 41 V CB -0.423 31.326 31.823 -0.123 0.000 0.898 41 V HN 0.477 nan 8.190 nan 0.000 0.471 42 L N 4.894 125.997 121.223 -0.200 0.000 2.436 42 L HA 0.287 4.627 4.340 -0.000 0.000 0.265 42 L C 1.759 178.622 176.870 -0.012 0.000 1.168 42 L CA 0.289 55.080 54.840 -0.082 0.000 0.815 42 L CB 0.429 42.454 42.059 -0.058 0.000 1.109 42 L HN 0.706 nan 8.230 nan 0.000 0.462 43 A N 2.014 124.836 122.820 0.002 0.000 1.892 43 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 43 A C 1.168 178.774 177.584 0.036 0.000 1.188 43 A CA 1.680 53.726 52.037 0.015 0.000 0.631 43 A CB -0.357 18.649 19.000 0.011 0.000 0.822 43 A HN 0.802 nan 8.150 nan 0.000 0.447 44 N N -0.027 118.703 118.700 0.049 0.000 3.170 44 N HA 0.165 4.905 4.740 -0.000 0.000 0.305 44 N C -0.936 174.632 175.510 0.097 0.000 1.499 44 N CA -0.117 52.966 53.050 0.055 0.000 1.110 44 N CB -0.020 38.487 38.487 0.033 0.000 1.390 44 N HN 0.506 nan 8.380 nan 0.000 0.508 45 H N -0.131 118.932 119.070 -0.012 0.000 2.646 45 H HA 0.208 4.763 4.556 -0.000 0.000 0.325 45 H C 0.070 175.391 175.328 -0.012 0.000 1.075 45 H CA -0.117 55.923 56.048 -0.013 0.000 1.421 45 H CB 0.791 30.543 29.762 -0.017 0.000 1.461 45 H HN -0.107 nan 8.280 nan 0.000 0.525 46 V N 8.586 128.280 119.914 -0.366 0.000 2.557 46 V HA 0.016 4.136 4.120 -0.000 0.000 0.301 46 V C -1.800 174.076 176.094 -0.363 0.000 1.026 46 V CA -1.022 61.087 62.300 -0.318 0.000 1.137 46 V CB 0.203 31.861 31.823 -0.275 0.000 0.917 46 V HN 0.880 nan 8.190 nan 0.000 0.484 47 P HA 0.006 nan 4.420 nan 0.000 0.257 47 P C -0.335 176.898 177.300 -0.111 0.000 1.153 47 P CA 0.792 63.830 63.100 -0.104 0.000 0.762 47 P CB 0.093 31.755 31.700 -0.064 0.000 0.743 48 T N 2.378 116.895 114.554 -0.061 0.000 2.993 48 T HA 0.348 4.698 4.350 -0.000 0.000 0.312 48 T C -0.788 173.928 174.700 0.026 0.000 1.115 48 T CA -0.421 61.665 62.100 -0.023 0.000 1.027 48 T CB 1.352 70.212 68.868 -0.014 0.000 1.116 48 T HN -0.080 nan 8.240 nan 0.000 0.464 49 V N 2.357 122.296 119.914 0.042 0.000 2.384 49 V HA 0.874 4.994 4.120 -0.000 0.000 0.287 49 V C 0.082 176.243 176.094 0.111 0.000 1.020 49 V CA -0.351 62.005 62.300 0.093 0.000 0.850 49 V CB 1.104 32.983 31.823 0.093 0.000 0.987 49 V HN 1.129 nan 8.190 nan 0.000 0.436 50 E N 3.402 123.661 120.200 0.099 0.000 2.321 50 E HA 0.604 4.954 4.350 -0.000 0.000 0.278 50 E C -0.716 175.778 176.600 -0.178 0.000 0.902 50 E CA -0.877 55.523 56.400 -0.001 0.000 0.758 50 E CB 1.504 31.189 29.700 -0.024 0.000 1.213 50 E HN 0.747 nan 8.360 nan 0.000 0.426 51 Q N 0.207 119.756 119.800 -0.419 0.000 2.421 51 Q HA 0.539 4.879 4.340 -0.000 0.000 0.255 51 Q C -0.143 175.596 176.000 -0.434 0.000 1.013 51 Q CA -0.009 55.304 55.803 -0.816 0.000 0.895 51 Q CB 0.706 29.013 28.738 -0.717 0.000 1.271 51 Q HN 0.592 nan 8.270 nan 0.000 0.460 52 L N 1.843 122.818 121.223 -0.413 0.000 2.298 52 L HA 0.524 4.864 4.340 -0.000 0.000 0.284 52 L C 0.052 176.799 176.870 -0.205 0.000 1.013 52 L CA -0.608 54.084 54.840 -0.246 0.000 0.824 52 L CB 0.657 42.592 42.059 -0.207 0.000 1.221 52 L HN 0.515 nan 8.230 nan 0.000 0.418 53 L N 3.042 124.169 121.223 -0.160 0.000 2.456 53 L HA 0.694 5.034 4.340 -0.000 0.000 0.257 53 L C -2.103 174.688 176.870 -0.132 0.000 1.162 53 L CA -1.887 52.880 54.840 -0.122 0.000 0.808 53 L CB -0.757 41.248 42.059 -0.090 0.000 1.136 53 L HN 0.378 nan 8.230 nan 0.000 0.466 54 P HA 0.437 nan 4.420 nan 0.000 0.264 54 P C 0.387 177.561 177.300 -0.209 0.000 1.179 54 P CA 1.327 64.308 63.100 -0.198 0.000 0.763 54 P CB 0.395 32.055 31.700 -0.065 0.000 0.806 55 G N -0.905 107.644 108.800 -0.418 0.000 2.356 55 G HA2 0.405 4.365 3.960 -0.000 0.000 0.300 55 G HA3 0.405 4.365 3.960 -0.000 0.000 0.300 55 G C -1.117 173.672 174.900 -0.186 0.000 1.331 55 G CA -0.382 44.599 45.100 -0.200 0.000 0.905 55 G HN 0.524 nan 8.290 nan 0.000 0.587 56 V N -1.092 118.840 119.914 0.030 0.000 2.953 56 V HA 0.818 4.938 4.120 -0.000 0.000 0.304 56 V C 0.379 176.538 176.094 0.108 0.000 1.073 56 V CA -0.746 61.625 62.300 0.118 0.000 1.064 56 V CB 1.582 33.496 31.823 0.151 0.000 1.047 56 V HN 1.340 nan 8.190 nan 0.000 0.478 57 V N 3.355 123.391 119.914 0.203 0.000 2.733 57 V HA 0.567 4.687 4.120 -0.000 0.000 0.306 57 V C -0.485 175.785 176.094 0.293 0.000 1.084 57 V CA -0.666 61.773 62.300 0.233 0.000 0.905 57 V CB 1.636 33.655 31.823 0.327 0.000 1.010 57 V HN 1.051 nan 8.190 nan 0.000 0.424 58 E N 2.976 123.286 120.200 0.184 0.000 2.277 58 E HA 0.850 5.200 4.350 -0.000 0.000 0.266 58 E C -1.509 175.157 176.600 0.111 0.000 0.901 58 E CA -0.413 56.080 56.400 0.155 0.000 0.782 58 E CB 2.256 32.004 29.700 0.080 0.000 1.228 58 E HN 0.735 nan 8.360 nan 0.000 0.424 59 V N 2.160 122.139 119.914 0.108 0.000 3.001 59 V HA 0.708 4.828 4.120 -0.000 0.000 0.314 59 V C -0.469 175.649 176.094 0.040 0.000 1.099 59 V CA -0.840 61.466 62.300 0.010 0.000 0.989 59 V CB 2.194 33.939 31.823 -0.130 0.000 1.040 59 V HN 0.568 nan 8.190 nan 0.000 0.434 60 M N 1.597 121.205 119.600 0.013 0.000 2.433 60 M HA 0.546 5.026 4.480 -0.000 0.000 0.290 60 M C -0.363 175.961 176.300 0.040 0.000 1.173 60 M CA -0.138 55.181 55.300 0.032 0.000 0.905 60 M CB 2.254 34.862 32.600 0.014 0.000 1.692 60 M HN 0.951 nan 8.290 nan 0.000 0.462 61 E N 0.056 120.289 120.200 0.054 0.000 2.646 61 E HA 0.254 4.604 4.350 -0.000 0.000 0.207 61 E C 0.742 177.367 176.600 0.043 0.000 0.922 61 E CA 0.148 56.581 56.400 0.056 0.000 1.482 61 E CB 1.980 31.731 29.700 0.086 0.000 1.509 61 E HN 0.989 nan 8.360 nan 0.000 0.831 62 G N 0.350 109.174 108.800 0.038 0.000 3.038 62 G HA2 0.050 4.010 3.960 -0.000 0.000 0.168 62 G HA3 0.050 4.010 3.960 -0.000 0.000 0.168 62 G C 0.284 175.198 174.900 0.023 0.000 1.559 62 G CA 0.307 45.424 45.100 0.028 0.000 0.990 62 G HN -0.018 nan 8.290 nan 0.000 0.765 63 S N 0.951 116.665 115.700 0.023 0.000 2.741 63 S HA 0.285 4.755 4.470 -0.000 0.000 0.247 63 S C -0.112 174.503 174.600 0.024 0.000 1.050 63 S CA -0.497 57.715 58.200 0.020 0.000 1.025 63 S CB -0.418 62.791 63.200 0.014 0.000 0.897 63 S HN 0.310 nan 8.310 nan 0.000 0.508 64 N N 2.922 121.643 118.700 0.035 0.000 2.405 64 N HA 0.144 4.884 4.740 -0.000 0.000 0.260 64 N C -0.921 174.619 175.510 0.050 0.000 1.152 64 N CA 0.242 53.319 53.050 0.045 0.000 0.948 64 N CB 0.789 39.315 38.487 0.064 0.000 1.111 64 N HN 0.337 nan 8.380 nan 0.000 0.485 65 S N 1.473 117.195 115.700 0.036 0.000 2.498 65 S HA 0.822 5.292 4.470 -0.000 0.000 0.317 65 S C -0.174 174.438 174.600 0.019 0.000 1.090 65 S CA -0.937 57.282 58.200 0.032 0.000 1.089 65 S CB 1.494 64.705 63.200 0.019 0.000 0.997 65 S HN 0.718 nan 8.310 nan 0.000 0.470 66 K N -0.058 120.358 120.400 0.026 0.000 2.571 66 K HA 0.793 5.113 4.320 -0.000 0.000 0.252 66 K C -0.703 175.854 176.600 -0.073 0.000 0.956 66 K CA -0.525 55.736 56.287 -0.042 0.000 0.822 66 K CB 0.375 32.839 32.500 -0.059 0.000 1.286 66 K HN 1.109 nan 8.250 nan 0.000 0.439 67 K N 1.153 121.461 120.400 -0.152 0.000 2.139 67 K HA 1.009 5.329 4.320 -0.000 0.000 0.243 67 K C -0.670 175.735 176.600 -0.325 0.000 0.983 67 K CA -0.342 55.897 56.287 -0.080 0.000 0.890 67 K CB 0.646 33.152 32.500 0.010 0.000 1.090 67 K HN 0.645 nan 8.250 nan 0.000 0.445 68 F N -1.188 118.829 119.950 0.111 0.000 2.764 68 F HA 0.739 5.266 4.527 0.000 0.000 0.347 68 F C -0.510 175.411 175.800 0.201 0.000 1.151 68 F CA -1.086 56.982 58.000 0.114 0.000 1.021 68 F CB 1.730 40.755 39.000 0.041 0.000 1.438 68 F HN 0.508 nan 8.300 nan 0.000 0.516 69 F N 2.180 122.291 119.950 0.267 0.000 2.493 69 F HA 0.659 5.186 4.527 -0.000 0.000 0.329 69 F C -1.051 174.855 175.800 0.176 0.000 1.126 69 F CA -0.880 57.225 58.000 0.174 0.000 0.937 69 F CB 0.837 39.904 39.000 0.110 0.000 1.146 69 F HN 0.164 nan 8.300 nan 0.000 0.442 70 I N 5.604 125.824 120.570 -0.582 0.000 2.377 70 I HA 0.157 4.327 4.170 -0.000 0.000 0.293 70 I C 0.985 176.787 176.117 -0.525 0.000 0.987 70 I CA -0.206 60.887 61.300 -0.345 0.000 1.185 70 I CB 2.232 40.145 38.000 -0.145 0.000 1.341 70 I HN 0.845 nan 8.210 nan 0.000 0.455 71 S N 4.805 120.398 115.700 -0.177 0.000 2.345 71 S HA 0.167 4.637 4.470 -0.000 0.000 0.220 71 S C 0.808 175.353 174.600 -0.091 0.000 1.031 71 S CA 0.605 58.761 58.200 -0.073 0.000 0.996 71 S CB 0.036 63.263 63.200 0.044 0.000 0.882 71 S HN 0.917 nan 8.310 nan 0.000 0.445 72 G N -1.916 106.840 108.800 -0.073 0.000 2.321 72 G HA2 0.568 4.528 3.960 -0.000 0.000 0.298 72 G HA3 0.568 4.528 3.960 -0.000 0.000 0.298 72 G C -0.351 174.513 174.900 -0.060 0.000 1.385 72 G CA -0.177 44.871 45.100 -0.086 0.000 0.856 72 G HN 1.489 nan 8.290 nan 0.000 0.584 73 G N -1.637 107.099 108.800 -0.108 0.000 2.334 73 G HA2 0.507 4.467 3.960 -0.000 0.000 0.249 73 G HA3 0.507 4.467 3.960 -0.000 0.000 0.249 73 G C -1.808 172.982 174.900 -0.184 0.000 1.327 73 G CA -0.430 44.642 45.100 -0.046 0.000 0.979 73 G HN 1.148 nan 8.290 nan 0.000 0.471 74 F N 1.219 121.124 119.950 -0.075 0.000 2.532 74 F HA 0.767 5.294 4.527 0.000 0.000 0.321 74 F C 0.613 176.345 175.800 -0.114 0.000 1.089 74 F CA 0.111 58.064 58.000 -0.079 0.000 0.926 74 F CB 2.541 41.506 39.000 -0.058 0.000 1.168 74 F HN 0.806 nan 8.300 nan 0.000 0.459 75 A N 1.676 124.527 122.820 0.052 0.000 2.318 75 A HA 0.692 5.012 4.320 -0.000 0.000 0.317 75 A C -0.623 176.994 177.584 0.054 0.000 1.159 75 A CA -0.547 51.480 52.037 -0.016 0.000 0.799 75 A CB 0.894 19.839 19.000 -0.092 0.000 1.194 75 A HN 0.701 nan 8.150 nan 0.000 0.479 76 T N 0.214 114.781 114.554 0.023 0.000 2.890 76 T HA 0.546 4.896 4.350 -0.000 0.000 0.295 76 T C -0.620 174.085 174.700 0.008 0.000 0.993 76 T CA -0.502 61.615 62.100 0.029 0.000 0.979 76 T CB 0.546 69.425 68.868 0.018 0.000 0.967 76 T HN 0.607 nan 8.240 nan 0.000 0.441 77 V N 5.249 125.177 119.914 0.024 0.000 2.488 77 V HA 0.341 4.461 4.120 -0.000 0.000 0.277 77 V C 0.356 176.449 176.094 -0.001 0.000 1.046 77 V CA -0.529 61.787 62.300 0.027 0.000 0.986 77 V CB 0.790 32.658 31.823 0.075 0.000 0.989 77 V HN 0.846 nan 8.190 nan 0.000 0.475 78 Q N 5.397 125.194 119.800 -0.005 0.000 2.195 78 Q HA 0.387 4.726 4.340 -0.000 0.000 0.250 78 Q C -1.874 174.116 176.000 -0.017 0.000 0.988 78 Q CA -2.193 53.602 55.803 -0.013 0.000 0.911 78 Q CB 0.995 29.726 28.738 -0.012 0.000 1.258 78 Q HN 0.296 nan 8.270 nan 0.000 0.475 79 P HA -0.141 nan 4.420 nan 0.000 0.220 79 P C 0.383 177.675 177.300 -0.013 0.000 1.148 79 P CA 1.236 64.324 63.100 -0.019 0.000 0.803 79 P CB 0.180 31.869 31.700 -0.019 0.000 0.782 80 D N -1.805 118.589 120.400 -0.009 0.000 2.378 80 D HA -0.029 4.611 4.640 -0.000 0.000 0.227 80 D C 0.537 176.837 176.300 0.000 0.000 1.012 80 D CA 0.495 54.492 54.000 -0.004 0.000 0.905 80 D CB -0.496 40.303 40.800 -0.002 0.000 0.895 80 D HN -0.018 nan 8.370 nan 0.000 0.532 81 S N -1.932 113.768 115.700 -0.001 0.000 2.929 81 S HA -0.242 4.228 4.470 -0.000 0.000 0.271 81 S C 0.981 175.591 174.600 0.016 0.000 1.295 81 S CA 1.257 59.463 58.200 0.009 0.000 1.277 81 S CB -1.760 61.447 63.200 0.013 0.000 1.557 81 S HN 0.950 nan 8.310 nan 0.000 0.666 82 Q N -0.020 119.785 119.800 0.008 0.000 2.492 82 Q HA 0.659 4.999 4.340 -0.000 0.000 0.238 82 Q C -0.218 175.782 176.000 -0.000 0.000 1.045 82 Q CA 0.602 56.408 55.803 0.005 0.000 0.934 82 Q CB 0.264 29.004 28.738 0.003 0.000 1.276 82 Q HN 0.674 nan 8.270 nan 0.000 0.521 83 L N -0.109 121.106 121.223 -0.014 0.000 2.344 83 L HA 0.744 5.084 4.340 -0.000 0.000 0.272 83 L C -1.026 175.814 176.870 -0.050 0.000 1.035 83 L CA -0.550 54.271 54.840 -0.032 0.000 0.807 83 L CB 2.097 44.122 42.059 -0.057 0.000 1.237 83 L HN 0.810 nan 8.230 nan 0.000 0.442 84 C N 3.791 123.052 119.300 -0.065 0.000 2.397 84 C HA 0.687 5.146 4.460 -0.000 0.000 0.325 84 C C -0.474 174.429 174.990 -0.146 0.000 1.201 84 C CA -0.967 58.001 59.018 -0.083 0.000 1.377 84 C CB 1.089 28.802 27.740 -0.045 0.000 2.038 84 C HN 0.576 nan 8.230 nan 0.000 0.457 85 V N 3.408 123.163 119.914 -0.265 0.000 2.547 85 V HA 0.845 4.965 4.120 -0.000 0.000 0.299 85 V C 0.179 176.066 176.094 -0.344 0.000 1.040 85 V CA -0.205 61.820 62.300 -0.458 0.000 0.913 85 V CB 2.068 33.251 31.823 -1.067 0.000 0.992 85 V HN 0.961 nan 8.190 nan 0.000 0.449 86 T N 1.039 115.456 114.554 -0.228 0.000 3.011 86 T HA 0.859 5.209 4.350 -0.000 0.000 0.303 86 T C -0.512 174.171 174.700 -0.029 0.000 0.997 86 T CA -0.160 61.898 62.100 -0.069 0.000 1.007 86 T CB 1.668 70.542 68.868 0.009 0.000 1.017 86 T HN 1.078 nan 8.240 nan 0.000 0.443 87 A N 2.649 125.502 122.820 0.054 0.000 2.578 87 A HA 0.955 5.275 4.320 -0.000 0.000 0.255 87 A C 0.484 178.117 177.584 0.082 0.000 1.251 87 A CA -1.076 51.001 52.037 0.067 0.000 0.882 87 A CB 0.681 19.745 19.000 0.107 0.000 1.416 87 A HN 0.801 nan 8.150 nan 0.000 0.462 88 I N -1.133 119.489 120.570 0.086 0.000 3.300 88 I HA 0.175 4.345 4.170 -0.000 0.000 0.279 88 I C 0.013 176.237 176.117 0.177 0.000 1.172 88 I CA 0.580 61.947 61.300 0.111 0.000 1.431 88 I CB 0.274 38.333 38.000 0.099 0.000 1.240 88 I HN 0.416 nan 8.210 nan 0.000 0.453 89 E N 1.183 121.487 120.200 0.173 0.000 2.266 89 E HA 0.756 5.106 4.350 -0.000 0.000 0.268 89 E C -1.003 175.716 176.600 0.199 0.000 0.879 89 E CA -0.424 56.119 56.400 0.238 0.000 0.762 89 E CB 2.885 32.708 29.700 0.205 0.000 1.199 89 E HN 0.153 nan 8.360 nan 0.000 0.422 93 L N -2.155 119.099 121.223 0.052 0.000 2.718 93 L HA 0.652 4.992 4.340 -0.000 0.000 0.247 93 L C 1.960 178.808 176.870 -0.037 0.000 1.028 93 L CA 1.560 56.405 54.840 0.008 0.000 1.031 93 L CB -1.390 40.707 42.059 0.063 0.000 1.910 93 L HN 0.532 nan 8.230 nan 0.000 0.526 94 E N 0.036 120.217 120.200 -0.031 0.000 2.230 94 E HA 0.307 4.657 4.350 -0.000 0.000 0.192 94 E C 1.932 178.506 176.600 -0.044 0.000 0.987 94 E CA 1.657 58.033 56.400 -0.040 0.000 0.841 94 E CB -0.414 29.262 29.700 -0.040 0.000 0.783 94 E HN 1.488 nan 8.360 nan 0.000 0.481 95 S N -2.284 113.386 115.700 -0.049 0.000 2.575 95 S HA 0.532 5.002 4.470 -0.000 0.000 0.237 95 S C 0.894 175.479 174.600 -0.024 0.000 0.975 95 S CA 0.496 58.670 58.200 -0.044 0.000 0.960 95 S CB -0.342 62.820 63.200 -0.063 0.000 0.822 95 S HN 1.138 nan 8.310 nan 0.000 0.472 96 F N -0.320 119.619 119.950 -0.018 0.000 2.960 96 F HA 0.769 5.296 4.527 -0.000 0.000 0.345 96 F C 1.107 176.892 175.800 -0.024 0.000 1.147 96 F CA -0.001 57.996 58.000 -0.006 0.000 1.099 96 F CB -1.153 37.863 39.000 0.026 0.000 1.219 96 F HN 0.512 nan 8.300 nan 0.000 0.525 100 N N -0.327 118.359 118.700 -0.023 0.000 2.474 100 N HA 0.548 5.288 4.740 -0.000 0.000 0.224 100 N C 2.314 177.811 175.510 -0.022 0.000 1.092 100 N CA 1.743 54.782 53.050 -0.019 0.000 0.844 100 N CB -0.069 38.408 38.487 -0.017 0.000 1.381 100 N HN 1.297 nan 8.380 nan 0.000 0.458 101 I N 1.164 121.717 120.570 -0.027 0.000 2.235 101 I HA 0.294 4.464 4.170 -0.000 0.000 0.241 101 I C 2.807 178.902 176.117 -0.035 0.000 1.085 101 I CA 2.370 63.652 61.300 -0.030 0.000 1.378 101 I CB -1.701 36.277 38.000 -0.036 0.000 1.076 101 I HN 0.784 nan 8.210 nan 0.000 0.415 102 K N 1.101 121.475 120.400 -0.044 0.000 1.968 102 K HA -0.118 4.202 4.320 -0.000 0.000 0.222 102 K C 1.620 178.199 176.600 -0.036 0.000 1.043 102 K CA 1.761 58.017 56.287 -0.052 0.000 0.991 102 K CB -2.151 30.312 32.500 -0.060 0.000 0.744 102 K HN 1.601 nan 8.250 nan 0.000 0.445 103 N N 0.510 119.193 118.700 -0.029 0.000 2.605 103 N HA 0.492 5.232 4.740 -0.000 0.000 0.282 103 N C 0.829 176.330 175.510 -0.016 0.000 1.206 103 N CA 0.566 53.604 53.050 -0.019 0.000 1.074 103 N CB -0.737 37.741 38.487 -0.016 0.000 1.434 103 N HN 0.980 nan 8.380 nan 0.000 0.506 104 L N 0.024 121.239 121.223 -0.014 0.000 2.777 104 L HA 0.783 5.123 4.340 -0.000 0.000 0.172 104 L C 2.113 178.979 176.870 -0.007 0.000 1.179 104 L CA 1.011 55.845 54.840 -0.011 0.000 0.859 104 L CB -0.834 41.217 42.059 -0.012 0.000 1.269 104 L HN 0.997 nan 8.230 nan 0.000 0.511 105 L N -0.290 120.930 121.223 -0.006 0.000 3.035 105 L HA 0.861 5.201 4.340 -0.000 0.000 0.232 105 L C 1.629 178.499 176.870 -0.001 0.000 1.341 105 L CA 0.722 55.560 54.840 -0.002 0.000 1.177 105 L CB -1.219 40.840 42.059 -0.000 0.000 1.555 105 L HN 0.955 nan 8.230 nan 0.000 0.473 106 A N -1.427 121.391 122.820 -0.002 0.000 2.140 106 A HA 0.430 4.750 4.320 -0.000 0.000 0.209 106 A C 2.067 179.651 177.584 0.000 0.000 1.181 106 A CA 1.245 53.281 52.037 -0.001 0.000 0.824 106 A CB 0.091 19.089 19.000 -0.004 0.000 0.879 106 A HN 1.004 nan 8.150 nan 0.000 0.480 107 E N -0.494 119.705 120.200 -0.001 0.000 2.442 107 E HA 0.436 4.786 4.350 -0.000 0.000 0.195 107 E C 1.608 178.208 176.600 0.001 0.000 1.030 107 E CA 0.969 57.369 56.400 -0.000 0.000 0.869 107 E CB -0.514 29.185 29.700 -0.001 0.000 0.857 107 E HN 0.826 nan 8.360 nan 0.000 0.505 108 A N -0.247 122.573 122.820 0.001 0.000 2.308 108 A HA 0.435 4.755 4.320 -0.000 0.000 0.217 108 A C 2.346 179.933 177.584 0.004 0.000 1.216 108 A CA 1.330 53.368 52.037 0.002 0.000 0.864 108 A CB -0.197 18.804 19.000 0.001 0.000 0.902 108 A HN 0.505 nan 8.150 nan 0.000 0.499 109 K N -0.089 120.314 120.400 0.004 0.000 2.044 109 K HA 0.054 4.374 4.320 -0.000 0.000 0.204 109 K C 2.329 178.933 176.600 0.007 0.000 1.049 109 K CA 1.944 58.235 56.287 0.007 0.000 0.945 109 K CB -1.202 31.303 32.500 0.008 0.000 0.724 109 K HN 0.601 nan 8.250 nan 0.000 0.440 110 K N 0.522 120.926 120.400 0.006 0.000 2.155 110 K HA -0.051 4.269 4.320 -0.000 0.000 0.203 110 K C 2.340 178.943 176.600 0.005 0.000 1.052 110 K CA 1.770 58.060 56.287 0.005 0.000 0.948 110 K CB -1.838 30.665 32.500 0.005 0.000 0.728 110 K HN 0.780 nan 8.250 nan 0.000 0.448 111 N N 0.501 119.203 118.700 0.004 0.000 2.270 111 N HA 0.012 4.752 4.740 -0.000 0.000 0.181 111 N C 1.613 177.126 175.510 0.004 0.000 1.016 111 N CA 1.514 54.566 53.050 0.004 0.000 0.870 111 N CB -0.073 38.415 38.487 0.003 0.000 0.979 111 N HN 0.239 nan 8.380 nan 0.000 0.431 112 V N 0.320 120.237 119.914 0.005 0.000 3.252 112 V HA 0.365 4.485 4.120 -0.000 0.000 0.350 112 V C 2.459 178.557 176.094 0.006 0.000 1.329 112 V CA 0.435 62.738 62.300 0.005 0.000 1.258 112 V CB -0.681 31.145 31.823 0.006 0.000 1.208 112 V HN 0.725 nan 8.190 nan 0.000 0.462 113 S N 1.939 117.642 115.700 0.006 0.000 2.359 113 S HA -0.208 4.262 4.470 -0.000 0.000 0.222 113 S C 1.813 176.417 174.600 0.007 0.000 1.038 113 S CA 2.678 60.883 58.200 0.007 0.000 1.051 113 S CB -0.034 63.169 63.200 0.006 0.000 0.944 113 S HN 0.714 nan 8.310 nan 0.000 0.433 114 S N -1.625 114.079 115.700 0.006 0.000 4.569 114 S HA 0.399 4.869 4.470 -0.000 0.000 0.161 114 S C 1.224 175.827 174.600 0.005 0.000 1.104 114 S CA 0.535 58.738 58.200 0.005 0.000 1.153 114 S CB -0.157 63.046 63.200 0.005 0.000 2.018 114 S HN 0.797 nan 8.310 nan 0.000 0.800 115 S N 1.746 117.449 115.700 0.005 0.000 3.651 115 S HA 0.598 5.068 4.470 -0.000 0.000 0.201 115 S C -1.011 173.592 174.600 0.004 0.000 1.028 115 S CA -0.298 57.905 58.200 0.004 0.000 1.564 115 S CB -0.612 62.590 63.200 0.004 0.000 0.787 115 S HN 0.518 nan 8.310 nan 0.000 0.627 116 D N -0.066 120.337 120.400 0.004 0.000 2.629 116 D HA 0.788 5.428 4.640 -0.000 0.000 0.250 116 D C 0.199 176.502 176.300 0.004 0.000 1.126 116 D CA -0.233 53.769 54.000 0.004 0.000 0.852 116 D CB 1.914 42.717 40.800 0.004 0.000 1.335 116 D HN 0.576 nan 8.370 nan 0.000 0.518 117 A N 1.618 124.441 122.820 0.005 0.000 1.703 117 A HA 0.604 4.924 4.320 -0.000 0.000 0.152 117 A C 1.238 178.826 177.584 0.005 0.000 1.447 117 A CA 0.965 53.005 52.037 0.005 0.000 1.675 117 A CB 0.224 19.227 19.000 0.005 0.000 1.582 117 A HN 0.505 nan 8.150 nan 0.000 0.983 118 R N -1.394 119.109 120.500 0.006 0.000 2.018 118 R HA 0.420 4.760 4.340 -0.000 0.000 0.108 118 R C 1.600 177.905 176.300 0.008 0.000 0.740 118 R CA 1.752 57.856 56.100 0.007 0.000 1.958 118 R CB -1.374 28.930 30.300 0.007 0.000 1.268 118 R HN 1.338 nan 8.270 nan 0.000 0.480 119 E N 0.607 120.811 120.200 0.007 0.000 2.265 119 E HA 0.255 4.605 4.350 -0.000 0.000 0.196 119 E C 2.346 178.952 176.600 0.009 0.000 0.996 119 E CA 1.993 58.398 56.400 0.008 0.000 0.832 119 E CB -0.750 28.955 29.700 0.008 0.000 0.756 119 E HN 1.431 nan 8.360 nan 0.000 0.491 120 A N 0.929 123.754 122.820 0.008 0.000 1.971 120 A HA 0.044 4.364 4.320 -0.000 0.000 0.222 120 A C 2.816 180.405 177.584 0.009 0.000 1.182 120 A CA 2.691 54.733 52.037 0.008 0.000 0.649 120 A CB -0.793 18.212 19.000 0.007 0.000 0.818 120 A HN 1.136 nan 8.150 nan 0.000 0.458 121 A N 0.288 123.114 122.820 0.009 0.000 1.969 121 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 121 A C 1.971 179.562 177.584 0.012 0.000 1.169 121 A CA 1.714 53.758 52.037 0.010 0.000 0.635 121 A CB -0.526 18.480 19.000 0.010 0.000 0.810 121 A HN 0.846 nan 8.150 nan 0.000 0.445 122 E N -0.226 119.982 120.200 0.013 0.000 2.107 122 E HA 0.095 4.445 4.350 -0.000 0.000 0.191 122 E C 1.561 178.170 176.600 0.016 0.000 0.982 122 E CA 0.977 57.386 56.400 0.015 0.000 0.809 122 E CB -0.291 29.417 29.700 0.014 0.000 0.756 122 E HN 0.396 nan 8.360 nan 0.000 0.459 123 A N 0.407 123.235 122.820 0.014 0.000 2.307 123 A HA 0.518 4.838 4.320 -0.000 0.000 0.218 123 A C 1.966 179.558 177.584 0.014 0.000 1.228 123 A CA 0.507 52.552 52.037 0.014 0.000 0.857 123 A CB -0.072 18.934 19.000 0.011 0.000 0.897 123 A HN 0.385 nan 8.150 nan 0.000 0.495 124 A N -0.549 122.280 122.820 0.014 0.000 2.095 124 A HA 0.372 4.692 4.320 -0.000 0.000 0.212 124 A C 1.986 179.579 177.584 0.016 0.000 1.162 124 A CA 0.911 52.956 52.037 0.013 0.000 0.753 124 A CB -0.597 18.410 19.000 0.012 0.000 0.840 124 A HN 1.003 nan 8.150 nan 0.000 0.468 125 I N -1.115 119.466 120.570 0.018 0.000 2.928 125 I HA 0.149 4.319 4.170 -0.000 0.000 0.266 125 I C 2.532 178.666 176.117 0.028 0.000 1.234 125 I CA 2.096 63.409 61.300 0.022 0.000 1.483 125 I CB -1.968 36.045 38.000 0.022 0.000 1.097 125 I HN 0.611 nan 8.210 nan 0.000 0.455 126 Q N 0.158 119.973 119.800 0.026 0.000 2.123 126 Q HA 0.104 4.444 4.340 -0.000 0.000 0.199 126 Q C 2.526 178.543 176.000 0.028 0.000 0.966 126 Q CA 2.392 58.212 55.803 0.028 0.000 0.845 126 Q CB -1.484 27.267 28.738 0.022 0.000 0.907 126 Q HN 1.454 nan 8.270 nan 0.000 0.439 127 V N 0.780 120.708 119.914 0.022 0.000 2.237 127 V HA -0.079 4.041 4.120 -0.000 0.000 0.245 127 V C 2.435 178.544 176.094 0.025 0.000 1.046 127 V CA 3.460 65.772 62.300 0.020 0.000 1.007 127 V CB -1.607 30.225 31.823 0.015 0.000 0.638 127 V HN 0.669 nan 8.190 nan 0.000 0.445 128 E N -0.052 120.163 120.200 0.026 0.000 2.265 128 E HA 0.074 4.424 4.350 -0.000 0.000 0.196 128 E C 2.246 178.872 176.600 0.044 0.000 0.996 128 E CA 2.325 58.743 56.400 0.029 0.000 0.832 128 E CB -1.202 28.512 29.700 0.023 0.000 0.756 128 E HN 1.423 nan 8.360 nan 0.000 0.491 129 V N 0.154 120.100 119.914 0.052 0.000 2.535 129 V HA 0.123 4.243 4.120 -0.000 0.000 0.246 129 V C 2.684 178.835 176.094 0.094 0.000 1.045 129 V CA 1.578 63.927 62.300 0.083 0.000 1.058 129 V CB -0.240 31.634 31.823 0.085 0.000 0.689 129 V HN 0.449 nan 8.190 nan 0.000 0.461 130 L N 0.550 121.807 121.223 0.057 0.000 2.093 130 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 130 L C 3.056 179.943 176.870 0.027 0.000 1.085 130 L CA 1.515 56.374 54.840 0.032 0.000 0.755 130 L CB -1.062 41.007 42.059 0.015 0.000 0.904 130 L HN 0.617 nan 8.230 nan 0.000 0.435 131 E N 1.001 121.222 120.200 0.034 0.000 2.058 131 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 131 E C 1.864 178.492 176.600 0.047 0.000 0.997 131 E CA 1.722 58.140 56.400 0.030 0.000 0.801 131 E CB -1.565 28.152 29.700 0.028 0.000 0.746 131 E HN 0.707 nan 8.360 nan 0.000 0.450 132 N N -0.626 118.120 118.700 0.076 0.000 2.362 132 N HA 0.490 5.230 4.740 -0.000 0.000 0.211 132 N C 1.610 177.249 175.510 0.216 0.000 1.170 132 N CA 1.014 54.135 53.050 0.118 0.000 0.828 132 N CB -0.483 38.067 38.487 0.105 0.000 1.034 132 N HN 0.897 nan 8.380 nan 0.000 0.475 133 L N -1.087 120.212 121.223 0.126 0.000 2.467 133 L HA 0.303 4.643 4.340 -0.000 0.000 0.213 133 L C 2.165 178.948 176.870 -0.146 0.000 1.053 133 L CA 0.960 55.777 54.840 -0.038 0.000 0.847 133 L CB -0.830 41.153 42.059 -0.126 0.000 1.075 133 L HN 0.717 nan 8.230 nan 0.000 0.479 134 Q N -0.221 119.543 119.800 -0.060 0.000 2.239 134 Q HA 0.305 4.645 4.340 -0.000 0.000 0.219 134 Q C 1.620 177.614 176.000 -0.010 0.000 0.901 134 Q CA 0.657 56.429 55.803 -0.051 0.000 0.949 134 Q CB -0.199 28.516 28.738 -0.039 0.000 1.038 134 Q HN 0.665 nan 8.270 nan 0.000 0.458 135 S N 0.597 116.310 115.700 0.022 0.000 2.406 135 S HA 0.281 4.751 4.470 -0.000 0.000 0.228 135 S C 1.026 175.645 174.600 0.033 0.000 1.020 135 S CA 1.617 59.844 58.200 0.045 0.000 0.965 135 S CB -0.117 63.136 63.200 0.088 0.000 0.798 135 S HN 0.542 nan 8.310 nan 0.000 0.488 136 V N 0.000 119.930 119.914 0.026 0.000 2.409 136 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 136 V CA 0.000 62.310 62.300 0.017 0.000 1.235 136 V CB 0.000 31.845 31.823 0.036 0.000 1.184 136 V HN 0.000 nan 8.190 nan 0.000 0.556