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 3a6s_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKLQIAVGI IRNENNEIFI TRRAXXXXMA NKLEFPGGKI EMGETPEQAV DATA SEQUENCE VRELQEEVGI TPQHFSLFEK LEYEFPDRHI TLWFWLVERW EGEPWGKEGQ DATA SEQUENCE PGEWMSLVGL NADDFPPANE PVIAKLKRL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.335 176.300 0.058 0.000 1.140 1 M CA 0.000 55.333 55.300 0.056 0.000 0.988 1 M CB 0.000 32.629 32.600 0.048 0.000 1.302 2 K N 3.363 123.807 120.400 0.074 0.000 2.443 2 K HA 0.700 4.881 4.320 -0.232 0.000 0.251 2 K C -1.159 175.502 176.600 0.101 0.000 0.972 2 K CA -0.781 55.551 56.287 0.074 0.000 0.833 2 K CB 2.546 35.084 32.500 0.064 0.000 1.317 2 K HN 0.750 nan 8.250 nan 0.000 0.441 3 K N 1.044 121.506 120.400 0.103 0.000 2.156 3 K HA 0.547 4.728 4.320 -0.232 0.000 0.254 3 K C -0.755 175.917 176.600 0.120 0.000 0.950 3 K CA -1.042 55.328 56.287 0.138 0.000 0.849 3 K CB 1.307 33.896 32.500 0.149 0.000 1.100 3 K HN 0.208 nan 8.250 nan 0.000 0.434 4 L N 2.132 123.433 121.223 0.130 0.000 2.404 4 L HA 0.285 4.485 4.340 -0.232 0.000 0.272 4 L C -1.492 175.462 176.870 0.138 0.000 0.980 4 L CA -0.039 54.867 54.840 0.109 0.000 0.836 4 L CB 1.678 43.789 42.059 0.088 0.000 1.238 4 L HN 0.594 nan 8.230 nan 0.000 0.408 5 Q N 5.654 125.549 119.800 0.158 0.000 2.353 5 Q HA 0.652 4.853 4.340 -0.232 0.000 0.268 5 Q C -1.260 174.849 176.000 0.183 0.000 1.045 5 Q CA -0.898 55.050 55.803 0.242 0.000 0.811 5 Q CB 3.079 32.037 28.738 0.366 0.000 1.305 5 Q HN 0.468 nan 8.270 nan 0.000 0.447 6 I N 1.537 122.234 120.570 0.212 0.000 2.406 6 I HA 0.487 4.518 4.170 -0.232 0.000 0.290 6 I C -0.314 175.896 176.117 0.155 0.000 0.999 6 I CA -0.709 60.660 61.300 0.116 0.000 1.124 6 I CB 1.410 39.433 38.000 0.039 0.000 1.289 6 I HN 0.651 nan 8.210 nan 0.000 0.441 7 A N 6.925 129.802 122.820 0.094 0.000 2.289 7 A HA 0.690 4.871 4.320 -0.232 0.000 0.298 7 A C -0.391 177.237 177.584 0.073 0.000 1.208 7 A CA -0.384 51.746 52.037 0.154 0.000 0.845 7 A CB 0.610 19.643 19.000 0.054 0.000 1.125 7 A HN 0.456 nan 8.150 nan 0.000 0.517 8 V N 2.080 122.036 119.914 0.070 0.000 2.540 8 V HA 0.701 4.681 4.120 -0.232 0.000 0.302 8 V C 0.703 176.843 176.094 0.077 0.000 1.035 8 V CA -0.279 61.991 62.300 -0.050 0.000 0.873 8 V CB 1.904 33.461 31.823 -0.443 0.000 0.992 8 V HN 1.098 nan 8.190 nan 0.000 0.428 9 G N 4.012 112.842 108.800 0.049 0.000 2.370 9 G HA2 0.687 4.508 3.960 -0.232 0.000 0.317 9 G HA3 0.687 4.508 3.960 -0.232 0.000 0.317 9 G C -0.694 174.201 174.900 -0.009 0.000 1.162 9 G CA -0.469 44.649 45.100 0.029 0.000 0.922 9 G HN 0.664 nan 8.290 nan 0.000 0.454 10 I N 3.794 124.316 120.570 -0.079 0.000 2.361 10 I HA 0.229 4.260 4.170 -0.232 0.000 0.282 10 I C -0.158 175.955 176.117 -0.006 0.000 1.075 10 I CA -0.359 60.838 61.300 -0.172 0.000 1.205 10 I CB 0.903 38.643 38.000 -0.433 0.000 1.406 10 I HN 0.259 nan 8.210 nan 0.000 0.481 11 I N 6.281 126.876 120.570 0.041 0.000 2.322 11 I HA 0.289 4.320 4.170 -0.232 0.000 0.292 11 I C 0.447 176.717 176.117 0.255 0.000 1.060 11 I CA -0.124 61.179 61.300 0.006 0.000 1.309 11 I CB 0.439 38.261 38.000 -0.297 0.000 1.415 11 I HN 0.521 nan 8.210 nan 0.000 0.492 12 R N 6.020 126.754 120.500 0.389 0.000 2.437 12 R HA 0.341 4.542 4.340 -0.232 0.000 0.310 12 R C -0.381 176.277 176.300 0.596 0.000 0.955 12 R CA -0.667 55.717 56.100 0.473 0.000 0.851 12 R CB 1.145 31.611 30.300 0.277 0.000 1.161 12 R HN 0.750 nan 8.270 nan 0.000 0.446 13 N N 1.884 120.900 118.700 0.527 0.000 2.514 13 N HA 0.015 4.616 4.740 -0.232 0.000 0.299 13 N C 0.095 175.689 175.510 0.141 0.000 1.292 13 N CA -0.283 52.944 53.050 0.294 0.000 0.963 13 N CB 0.308 38.743 38.487 -0.087 0.000 1.124 13 N HN 0.579 nan 8.380 nan 0.000 0.580 14 E N -1.432 118.785 120.200 0.028 0.000 2.418 14 E HA -0.003 4.208 4.350 -0.232 0.000 0.197 14 E C -0.026 176.587 176.600 0.022 0.000 1.026 14 E CA 0.573 56.981 56.400 0.014 0.000 0.862 14 E CB -0.413 29.268 29.700 -0.033 0.000 0.799 14 E HN 0.566 nan 8.360 nan 0.000 0.518 15 N N 1.213 119.924 118.700 0.019 0.000 2.320 15 N HA 0.033 4.634 4.740 -0.232 0.000 0.237 15 N C -0.369 175.186 175.510 0.075 0.000 1.129 15 N CA -0.245 52.823 53.050 0.030 0.000 0.854 15 N CB 0.284 38.770 38.487 -0.001 0.000 1.083 15 N HN -0.008 nan 8.380 nan 0.000 0.504 16 N N 1.719 120.481 118.700 0.104 0.000 2.727 16 N HA -0.206 4.395 4.740 -0.232 0.000 0.249 16 N C -1.378 174.238 175.510 0.176 0.000 1.048 16 N CA 0.902 54.032 53.050 0.133 0.000 0.714 16 N CB -0.820 37.729 38.487 0.102 0.000 0.959 16 N HN 0.475 nan 8.380 nan 0.000 0.544 17 E N -0.018 120.326 120.200 0.240 0.000 2.227 17 E HA 0.600 4.811 4.350 -0.232 0.000 0.268 17 E C 0.167 177.090 176.600 0.539 0.000 0.907 17 E CA -0.933 55.678 56.400 0.352 0.000 0.786 17 E CB 1.472 31.390 29.700 0.364 0.000 1.191 17 E HN 0.423 nan 8.360 nan 0.000 0.411 18 I N -1.196 119.658 120.570 0.474 0.000 2.603 18 I HA 0.507 4.538 4.170 -0.232 0.000 0.300 18 I C -0.799 175.434 176.117 0.193 0.000 1.017 18 I CA -1.085 60.461 61.300 0.410 0.000 1.098 18 I CB 1.247 39.453 38.000 0.344 0.000 1.279 18 I HN 0.391 nan 8.210 nan 0.000 0.437 19 F N 7.362 127.117 119.950 -0.325 0.000 2.413 19 F HA 0.608 4.999 4.527 -0.226 0.000 0.359 19 F C -0.417 175.206 175.800 -0.295 0.000 1.122 19 F CA -0.542 57.005 58.000 -0.754 0.000 1.160 19 F CB 0.585 38.869 39.000 -1.193 0.000 1.146 19 F HN 0.486 nan 8.300 nan 0.000 0.514 20 I N 2.345 122.513 120.570 -0.669 0.000 3.002 20 I HA 0.711 4.741 4.170 -0.232 0.000 0.310 20 I C -0.427 175.316 176.117 -0.624 0.000 1.087 20 I CA -0.784 60.230 61.300 -0.477 0.000 1.017 20 I CB 1.712 39.503 38.000 -0.350 0.000 1.226 20 I HN 0.446 nan 8.210 nan 0.000 0.443 21 T N 0.515 114.815 114.554 -0.424 0.000 2.925 21 T HA 0.782 4.993 4.350 -0.232 0.000 0.285 21 T C -0.334 174.176 174.700 -0.315 0.000 1.021 21 T CA -0.758 61.130 62.100 -0.354 0.000 1.042 21 T CB 1.655 70.386 68.868 -0.229 0.000 1.037 21 T HN 0.917 nan 8.240 nan 0.000 0.481 22 R N 0.984 121.328 120.500 -0.259 0.000 2.589 22 R HA 0.533 4.734 4.340 -0.232 0.000 0.293 22 R C 0.138 176.337 176.300 -0.168 0.000 0.963 22 R CA -0.882 55.081 56.100 -0.228 0.000 0.905 22 R CB 1.040 31.220 30.300 -0.200 0.000 1.144 22 R HN 0.861 nan 8.270 nan 0.000 0.459 23 R N 3.129 123.536 120.500 -0.154 0.000 2.536 23 R HA 0.656 4.857 4.340 -0.232 0.000 0.279 23 R C -0.395 175.849 176.300 -0.093 0.000 1.001 23 R CA -0.602 55.431 56.100 -0.113 0.000 1.027 23 R CB 1.149 31.388 30.300 -0.102 0.000 1.096 23 R HN 0.617 nan 8.270 nan 0.000 0.502 30 A N 0.396 123.185 122.820 -0.051 0.000 2.216 30 A HA 0.098 4.279 4.320 -0.232 0.000 0.214 30 A C 1.134 178.676 177.584 -0.071 0.000 1.160 30 A CA 1.123 53.127 52.037 -0.056 0.000 0.725 30 A CB -0.117 18.856 19.000 -0.045 0.000 0.784 30 A HN 0.694 nan 8.150 nan 0.000 0.472 31 N N -0.513 118.136 118.700 -0.085 0.000 2.390 31 N HA 0.070 4.671 4.740 -0.232 0.000 0.259 31 N C -0.883 174.537 175.510 -0.151 0.000 1.395 31 N CA -0.163 52.822 53.050 -0.108 0.000 0.852 31 N CB 0.642 39.075 38.487 -0.089 0.000 1.371 31 N HN 0.165 nan 8.380 nan 0.000 0.491 32 K N 1.089 121.395 120.400 -0.157 0.000 2.202 32 K HA 0.361 4.542 4.320 -0.232 0.000 0.264 32 K C 0.519 176.911 176.600 -0.346 0.000 1.010 32 K CA -0.263 55.892 56.287 -0.221 0.000 0.940 32 K CB 1.542 33.955 32.500 -0.145 0.000 0.983 32 K HN 0.095 nan 8.250 nan 0.000 0.475 33 L N 1.695 122.544 121.223 -0.622 0.000 2.357 33 L HA 0.360 4.560 4.340 -0.232 0.000 0.273 33 L C 0.564 176.947 176.870 -0.811 0.000 1.080 33 L CA -0.225 54.086 54.840 -0.882 0.000 0.803 33 L CB 0.696 41.886 42.059 -1.449 0.000 1.174 33 L HN 0.493 nan 8.230 nan 0.000 0.443 34 E N 0.689 120.582 120.200 -0.511 0.000 2.429 34 E HA 0.480 4.690 4.350 -0.232 0.000 0.276 34 E C -1.627 174.854 176.600 -0.199 0.000 0.953 34 E CA -0.801 55.467 56.400 -0.219 0.000 0.787 34 E CB 2.473 32.123 29.700 -0.083 0.000 1.307 34 E HN 0.169 nan 8.360 nan 0.000 0.458 35 F N 1.230 121.284 119.950 0.174 0.000 2.379 35 F HA 0.360 4.749 4.527 -0.229 0.000 0.332 35 F C -1.877 173.952 175.800 0.047 0.000 1.096 35 F CA -2.070 56.008 58.000 0.130 0.000 1.105 35 F CB 0.322 39.447 39.000 0.209 0.000 1.189 35 F HN 0.141 nan 8.300 nan 0.000 0.515 36 P HA 0.456 nan 4.420 nan 0.000 0.271 36 P C -0.326 177.020 177.300 0.077 0.000 1.218 36 P CA -0.184 62.975 63.100 0.099 0.000 0.780 36 P CB 0.883 32.633 31.700 0.084 0.000 0.901 37 G N -0.451 108.362 108.800 0.023 0.000 2.328 37 G HA2 0.581 4.401 3.960 -0.232 0.000 0.295 37 G HA3 0.581 4.401 3.960 -0.232 0.000 0.295 37 G C -1.378 173.513 174.900 -0.015 0.000 1.413 37 G CA -0.047 45.054 45.100 0.002 0.000 0.817 37 G HN 0.740 nan 8.290 nan 0.000 0.546 38 G N -0.975 107.814 108.800 -0.018 0.000 2.559 38 G HA2 0.612 4.433 3.960 -0.232 0.000 0.291 38 G HA3 0.612 4.433 3.960 -0.232 0.000 0.291 38 G C -1.110 173.785 174.900 -0.008 0.000 1.424 38 G CA -0.480 44.608 45.100 -0.019 0.000 0.786 38 G HN 0.693 nan 8.290 nan 0.000 0.485 39 K N 0.151 120.548 120.400 -0.005 0.000 2.401 39 K HA 0.329 4.510 4.320 -0.232 0.000 0.278 39 K C -0.046 176.549 176.600 -0.008 0.000 1.018 39 K CA -0.317 55.975 56.287 0.008 0.000 0.981 39 K CB 0.360 32.866 32.500 0.010 0.000 0.933 39 K HN 0.311 nan 8.250 nan 0.000 0.477 40 I N 4.791 125.361 120.570 0.000 0.000 2.396 40 I HA 0.034 4.065 4.170 -0.232 0.000 0.289 40 I C 0.622 176.728 176.117 -0.017 0.000 1.056 40 I CA -0.311 60.969 61.300 -0.034 0.000 1.365 40 I CB 0.886 38.852 38.000 -0.057 0.000 1.407 40 I HN 0.598 nan 8.210 nan 0.000 0.509 41 E N 5.077 125.259 120.200 -0.030 0.000 2.345 41 E HA 0.210 4.421 4.350 -0.232 0.000 0.259 41 E C -0.246 176.344 176.600 -0.016 0.000 1.117 41 E CA -0.878 55.511 56.400 -0.018 0.000 0.913 41 E CB 0.921 30.607 29.700 -0.024 0.000 1.057 41 E HN 0.370 nan 8.360 nan 0.000 0.432 42 M N 0.512 120.109 119.600 -0.005 0.000 2.239 42 M HA 0.227 4.568 4.480 -0.232 0.000 0.348 42 M C 0.894 177.188 176.300 -0.010 0.000 1.239 42 M CA 1.124 56.423 55.300 -0.002 0.000 1.114 42 M CB -0.071 32.532 32.600 0.005 0.000 1.641 42 M HN 0.643 nan 8.290 nan 0.000 0.453 43 G N 2.918 111.712 108.800 -0.011 0.000 2.179 43 G HA2 -0.259 3.562 3.960 -0.232 0.000 0.260 43 G HA3 -0.259 3.562 3.960 -0.232 0.000 0.260 43 G C -0.082 174.802 174.900 -0.027 0.000 0.977 43 G CA 0.447 45.538 45.100 -0.015 0.000 0.641 43 G HN 0.895 nan 8.290 nan 0.000 0.533 44 E N 0.926 121.104 120.200 -0.037 0.000 2.199 44 E HA 0.607 4.818 4.350 -0.232 0.000 0.269 44 E C 0.741 177.292 176.600 -0.081 0.000 0.899 44 E CA -0.070 56.295 56.400 -0.058 0.000 0.772 44 E CB 1.141 30.803 29.700 -0.064 0.000 1.155 44 E HN 0.328 nan 8.360 nan 0.000 0.408 45 T N 1.069 115.564 114.554 -0.099 0.000 2.874 45 T HA 0.292 4.503 4.350 -0.232 0.000 0.281 45 T C -1.940 172.629 174.700 -0.219 0.000 0.994 45 T CA -1.534 60.486 62.100 -0.133 0.000 1.015 45 T CB 1.272 70.079 68.868 -0.101 0.000 1.028 45 T HN 0.255 nan 8.240 nan 0.000 0.523 46 P HA -0.050 nan 4.420 nan 0.000 0.215 46 P C 1.208 178.296 177.300 -0.352 0.000 1.153 46 P CA 1.046 63.862 63.100 -0.473 0.000 0.853 46 P CB 0.063 31.205 31.700 -0.931 0.000 0.788 47 E N -0.605 119.393 120.200 -0.337 0.000 2.072 47 E HA -0.172 4.039 4.350 -0.232 0.000 0.191 47 E C 2.179 178.586 176.600 -0.322 0.000 0.985 47 E CA 1.075 57.210 56.400 -0.442 0.000 0.801 47 E CB -0.695 28.892 29.700 -0.188 0.000 0.750 47 E HN 0.345 nan 8.360 nan 0.000 0.452 48 Q N -0.097 119.579 119.800 -0.207 0.000 2.124 48 Q HA -0.100 4.100 4.340 -0.232 0.000 0.202 48 Q C 2.184 178.066 176.000 -0.196 0.000 0.977 48 Q CA 1.265 56.972 55.803 -0.160 0.000 0.850 48 Q CB -0.157 28.515 28.738 -0.110 0.000 0.901 48 Q HN 0.312 nan 8.270 nan 0.000 0.429 49 A N 0.157 122.847 122.820 -0.218 0.000 1.902 49 A HA -0.137 4.044 4.320 -0.232 0.000 0.217 49 A C 2.202 179.648 177.584 -0.230 0.000 1.181 49 A CA 1.345 53.268 52.037 -0.190 0.000 0.623 49 A CB -0.825 18.076 19.000 -0.165 0.000 0.818 49 A HN 0.293 nan 8.150 nan 0.000 0.443 50 V N -0.368 119.327 119.914 -0.364 0.000 2.515 50 V HA -0.152 3.829 4.120 -0.232 0.000 0.250 50 V C 2.393 178.230 176.094 -0.428 0.000 1.058 50 V CA 2.060 64.108 62.300 -0.419 0.000 1.064 50 V CB -0.213 31.166 31.823 -0.739 0.000 0.675 50 V HN 0.322 nan 8.190 nan 0.000 0.461 51 V N 0.454 120.103 119.914 -0.441 0.000 2.307 51 V HA -0.216 3.765 4.120 -0.232 0.000 0.245 51 V C 2.590 178.565 176.094 -0.198 0.000 1.045 51 V CA 2.533 64.641 62.300 -0.321 0.000 1.024 51 V CB -0.819 30.872 31.823 -0.220 0.000 0.651 51 V HN 0.584 nan 8.190 nan 0.000 0.449 52 R N -0.085 120.315 120.500 -0.166 0.000 2.073 52 R HA -0.169 4.032 4.340 -0.232 0.000 0.234 52 R C 2.315 178.545 176.300 -0.116 0.000 1.134 52 R CA 1.644 57.674 56.100 -0.117 0.000 0.952 52 R CB -0.221 30.021 30.300 -0.098 0.000 0.850 52 R HN 0.459 nan 8.270 nan 0.000 0.433 53 E N 0.559 120.681 120.200 -0.130 0.000 2.085 53 E HA -0.191 4.019 4.350 -0.232 0.000 0.194 53 E C 1.982 178.507 176.600 -0.124 0.000 0.994 53 E CA 1.002 57.335 56.400 -0.112 0.000 0.801 53 E CB -0.106 29.534 29.700 -0.100 0.000 0.743 53 E HN 0.254 nan 8.360 nan 0.000 0.453 54 L N 1.062 122.192 121.223 -0.155 0.000 2.156 54 L HA -0.118 4.082 4.340 -0.232 0.000 0.208 54 L C 2.362 179.142 176.870 -0.149 0.000 1.095 54 L CA 1.355 56.093 54.840 -0.168 0.000 0.770 54 L CB -0.533 41.398 42.059 -0.214 0.000 0.914 54 L HN 0.085 nan 8.230 nan 0.000 0.439 55 Q N -0.765 118.963 119.800 -0.119 0.000 2.084 55 Q HA -0.209 3.992 4.340 -0.232 0.000 0.202 55 Q C 2.079 178.030 176.000 -0.081 0.000 0.978 55 Q CA 1.664 57.421 55.803 -0.077 0.000 0.844 55 Q CB -0.056 28.649 28.738 -0.055 0.000 0.898 55 Q HN 0.568 nan 8.270 nan 0.000 0.426 56 E N 0.498 120.642 120.200 -0.093 0.000 2.047 56 E HA -0.194 4.016 4.350 -0.232 0.000 0.191 56 E C 1.856 178.369 176.600 -0.144 0.000 0.987 56 E CA 0.993 57.334 56.400 -0.098 0.000 0.799 56 E CB 0.049 29.698 29.700 -0.084 0.000 0.752 56 E HN 0.312 nan 8.360 nan 0.000 0.449 57 E N 0.174 120.283 120.200 -0.152 0.000 2.250 57 E HA -0.056 4.155 4.350 -0.232 0.000 0.192 57 E C 1.532 177.983 176.600 -0.250 0.000 0.986 57 E CA 0.473 56.763 56.400 -0.182 0.000 0.849 57 E CB 0.648 30.274 29.700 -0.123 0.000 0.797 57 E HN 0.029 nan 8.360 nan 0.000 0.482 58 V N -0.736 119.033 119.914 -0.241 0.000 3.612 58 V HA 0.252 4.232 4.120 -0.232 0.000 0.268 58 V C 1.138 177.077 176.094 -0.257 0.000 1.365 58 V CA 0.610 62.731 62.300 -0.299 0.000 1.044 58 V CB 1.048 32.682 31.823 -0.315 0.000 0.820 58 V HN 0.445 nan 8.190 nan 0.000 0.444 59 G N 1.941 110.652 108.800 -0.147 0.000 2.137 59 G HA2 -0.221 3.600 3.960 -0.232 0.000 0.237 59 G HA3 -0.221 3.600 3.960 -0.232 0.000 0.237 59 G C 0.035 174.977 174.900 0.071 0.000 1.002 59 G CA 0.462 45.599 45.100 0.062 0.000 0.702 59 G HN 0.769 nan 8.290 nan 0.000 0.515 60 I N -3.266 117.281 120.570 -0.039 0.000 2.892 60 I HA 0.871 4.902 4.170 -0.232 0.000 0.306 60 I C -0.347 175.771 176.117 0.002 0.000 1.078 60 I CA -1.202 60.097 61.300 -0.002 0.000 1.032 60 I CB 2.413 40.305 38.000 -0.179 0.000 1.229 60 I HN -0.085 nan 8.210 nan 0.000 0.435 61 T N 4.520 119.131 114.554 0.095 0.000 2.821 61 T HA 0.437 4.647 4.350 -0.232 0.000 0.307 61 T C -2.588 172.199 174.700 0.144 0.000 1.034 61 T CA -1.105 61.038 62.100 0.071 0.000 0.953 61 T CB 1.033 69.950 68.868 0.082 0.000 0.968 61 T HN 0.440 nan 8.240 nan 0.000 0.462 62 P HA 0.185 nan 4.420 nan 0.000 0.267 62 P C 0.277 177.763 177.300 0.310 0.000 1.205 62 P CA 0.121 63.305 63.100 0.141 0.000 0.765 62 P CB 0.841 32.372 31.700 -0.282 0.000 0.828 63 Q N 1.037 121.078 119.800 0.402 0.000 2.580 63 Q HA 0.060 4.261 4.340 -0.232 0.000 0.239 63 Q C 0.096 176.302 176.000 0.343 0.000 0.873 63 Q CA 0.343 56.340 55.803 0.323 0.000 0.951 63 Q CB 0.237 29.102 28.738 0.213 0.000 1.172 63 Q HN 0.516 nan 8.270 nan 0.000 0.616 64 H N 0.603 119.845 119.070 0.285 0.000 2.595 64 H HA 0.432 4.849 4.556 -0.232 0.000 0.313 64 H C -1.386 174.157 175.328 0.357 0.000 1.023 64 H CA -1.004 55.156 56.048 0.188 0.000 1.218 64 H CB 0.192 30.031 29.762 0.128 0.000 1.403 64 H HN 0.040 nan 8.280 nan 0.000 0.477 65 F N 1.742 121.555 119.950 -0.228 0.000 2.686 65 F HA 0.733 5.121 4.527 -0.232 0.000 0.311 65 F C -1.381 174.422 175.800 0.005 0.000 1.128 65 F CA -0.889 57.068 58.000 -0.071 0.000 0.946 65 F CB 1.062 40.097 39.000 0.058 0.000 1.336 65 F HN 0.477 nan 8.300 nan 0.000 0.457 66 S N 1.192 117.143 115.700 0.419 0.000 2.579 66 S HA 0.667 4.998 4.470 -0.232 0.000 0.272 66 S C -1.709 173.227 174.600 0.561 0.000 1.141 66 S CA -0.912 57.533 58.200 0.408 0.000 0.843 66 S CB 1.742 65.047 63.200 0.176 0.000 1.122 66 S HN 1.134 nan 8.310 nan 0.000 0.468 67 L N 2.463 123.875 121.223 0.316 0.000 2.433 67 L HA 0.421 4.622 4.340 -0.232 0.000 0.275 67 L C 0.258 177.152 176.870 0.039 0.000 1.128 67 L CA -0.106 54.649 54.840 -0.142 0.000 0.875 67 L CB -0.189 41.706 42.059 -0.273 0.000 1.171 67 L HN 0.848 nan 8.230 nan 0.000 0.463 68 F N 2.835 122.722 119.950 -0.106 0.000 2.317 68 F HA 0.289 4.669 4.527 -0.245 0.000 0.290 68 F C 0.676 176.411 175.800 -0.110 0.000 1.075 68 F CA 0.347 58.310 58.000 -0.062 0.000 1.380 68 F CB 0.484 39.465 39.000 -0.031 0.000 1.093 68 F HN 0.641 nan 8.300 nan 0.000 0.524 69 E N 0.284 120.475 120.200 -0.016 0.000 2.390 69 E HA 0.297 4.508 4.350 -0.232 0.000 0.280 69 E C -1.719 174.866 176.600 -0.026 0.000 0.992 69 E CA -0.777 55.552 56.400 -0.118 0.000 0.790 69 E CB 1.482 31.064 29.700 -0.196 0.000 1.248 69 E HN -0.005 nan 8.360 nan 0.000 0.447 70 K N 3.832 124.157 120.400 -0.126 0.000 2.578 70 K HA 0.468 4.649 4.320 -0.232 0.000 0.250 70 K C -1.376 175.122 176.600 -0.172 0.000 0.955 70 K CA -0.503 55.649 56.287 -0.224 0.000 0.825 70 K CB 0.689 32.923 32.500 -0.444 0.000 1.151 70 K HN 0.533 nan 8.250 nan 0.000 0.432 71 L N 3.566 124.749 121.223 -0.066 0.000 2.317 71 L HA 0.493 4.694 4.340 -0.232 0.000 0.281 71 L C -0.175 176.591 176.870 -0.174 0.000 1.024 71 L CA -0.962 53.822 54.840 -0.093 0.000 0.810 71 L CB 1.685 43.813 42.059 0.115 0.000 1.240 71 L HN 0.536 nan 8.230 nan 0.000 0.427 72 E N 2.479 122.469 120.200 -0.350 0.000 2.212 72 E HA 0.483 4.694 4.350 -0.232 0.000 0.268 72 E C -1.582 174.595 176.600 -0.705 0.000 0.902 72 E CA -0.569 55.615 56.400 -0.360 0.000 0.779 72 E CB 2.567 32.163 29.700 -0.173 0.000 1.172 72 E HN 0.309 nan 8.360 nan 0.000 0.409 73 Y N 0.283 120.232 120.300 -0.585 0.000 2.386 73 Y HA 0.254 4.661 4.550 -0.240 0.000 0.334 73 Y C -0.107 175.194 175.900 -0.998 0.000 1.002 73 Y CA -0.678 56.982 58.100 -0.733 0.000 1.068 73 Y CB 1.974 39.949 38.460 -0.809 0.000 1.203 73 Y HN 0.299 nan 8.280 nan 0.000 0.443 74 E N 4.110 123.954 120.200 -0.592 0.000 2.102 74 E HA 0.443 4.654 4.350 -0.232 0.000 0.263 74 E C -1.383 175.100 176.600 -0.194 0.000 0.894 74 E CA -0.466 55.731 56.400 -0.339 0.000 0.746 74 E CB 1.025 30.691 29.700 -0.058 0.000 1.129 74 E HN 0.288 nan 8.360 nan 0.000 0.416 75 F N 1.784 121.762 119.950 0.047 0.000 2.575 75 F HA 0.441 4.826 4.527 -0.236 0.000 0.330 75 F C -2.077 173.750 175.800 0.044 0.000 1.056 75 F CA -3.238 54.787 58.000 0.042 0.000 0.964 75 F CB 0.242 39.259 39.000 0.028 0.000 1.258 75 F HN 0.203 nan 8.300 nan 0.000 0.484 76 P HA 0.069 nan 4.420 nan 0.000 0.260 76 P C -0.111 177.267 177.300 0.131 0.000 1.185 76 P CA 0.926 64.111 63.100 0.141 0.000 0.763 76 P CB 0.192 31.949 31.700 0.096 0.000 0.776 77 D N 1.665 122.130 120.400 0.107 0.000 3.079 77 D HA -0.167 4.334 4.640 -0.232 0.000 0.214 77 D C -0.358 176.009 176.300 0.111 0.000 1.145 77 D CA 1.241 55.297 54.000 0.092 0.000 0.958 77 D CB -0.475 40.369 40.800 0.072 0.000 1.117 77 D HN 0.321 nan 8.370 nan 0.000 0.416 78 R N -0.364 120.223 120.500 0.145 0.000 2.548 78 R HA 0.421 4.622 4.340 -0.232 0.000 0.280 78 R C -1.131 175.241 176.300 0.120 0.000 1.061 78 R CA -0.633 55.558 56.100 0.152 0.000 0.915 78 R CB 1.388 31.804 30.300 0.192 0.000 1.210 78 R HN 0.251 nan 8.270 nan 0.000 0.442 79 H N 2.636 121.721 119.070 0.025 0.000 2.505 79 H HA 0.508 4.926 4.556 -0.230 0.000 0.338 79 H C -0.555 174.767 175.328 -0.009 0.000 1.057 79 H CA -0.537 55.491 56.048 -0.035 0.000 1.202 79 H CB 0.823 30.574 29.762 -0.018 0.000 1.466 79 H HN 0.293 nan 8.280 nan 0.000 0.499 80 I N 4.919 125.228 120.570 -0.435 0.000 2.377 80 I HA 0.288 4.319 4.170 -0.232 0.000 0.293 80 I C -0.064 175.979 176.117 -0.124 0.000 0.987 80 I CA -0.529 60.679 61.300 -0.153 0.000 1.185 80 I CB 1.423 39.356 38.000 -0.110 0.000 1.341 80 I HN 0.650 nan 8.210 nan 0.000 0.455 81 T N 7.020 121.612 114.554 0.064 0.000 2.841 81 T HA 0.600 4.811 4.350 -0.232 0.000 0.285 81 T C -0.162 174.579 174.700 0.069 0.000 0.991 81 T CA -0.480 61.638 62.100 0.031 0.000 0.966 81 T CB 1.526 70.422 68.868 0.046 0.000 0.962 81 T HN 0.247 nan 8.240 nan 0.000 0.438 82 L N 3.167 124.388 121.223 -0.002 0.000 2.287 82 L HA 0.520 4.720 4.340 -0.232 0.000 0.287 82 L C -1.048 175.742 176.870 -0.134 0.000 1.022 82 L CA -0.794 54.033 54.840 -0.021 0.000 0.814 82 L CB 1.033 43.120 42.059 0.045 0.000 1.217 82 L HN 0.633 nan 8.230 nan 0.000 0.420 83 W N 3.616 124.790 121.300 -0.209 0.000 2.278 83 W HA 0.436 4.955 4.660 -0.234 0.000 0.317 83 W C -0.591 175.654 176.519 -0.457 0.000 1.030 83 W CA -0.378 56.808 57.345 -0.265 0.000 1.334 83 W CB 0.583 29.991 29.460 -0.087 0.000 1.215 83 W HN 0.188 nan 8.180 nan 0.000 0.405 84 F N 2.671 122.514 119.950 -0.179 0.000 2.391 84 F HA 0.362 4.757 4.527 -0.219 0.000 0.359 84 F C -0.158 175.497 175.800 -0.242 0.000 1.122 84 F CA -0.803 57.112 58.000 -0.142 0.000 1.120 84 F CB 0.544 39.502 39.000 -0.071 0.000 1.142 84 F HN 0.152 nan 8.300 nan 0.000 0.483 85 W N 5.451 126.865 121.300 0.190 0.000 2.478 85 W HA 0.541 5.063 4.660 -0.231 0.000 0.318 85 W C -0.895 175.674 176.519 0.084 0.000 1.062 85 W CA -0.977 56.476 57.345 0.180 0.000 1.210 85 W CB 1.192 30.710 29.460 0.096 0.000 1.325 85 W HN 0.171 nan 8.180 nan 0.000 0.496 86 L N 5.123 126.552 121.223 0.343 0.000 2.283 86 L HA 0.490 4.691 4.340 -0.232 0.000 0.287 86 L C -0.654 176.383 176.870 0.278 0.000 1.073 86 L CA -0.374 54.557 54.840 0.152 0.000 0.822 86 L CB 0.349 42.467 42.059 0.100 0.000 1.186 86 L HN 0.216 nan 8.230 nan 0.000 0.436 87 V N 6.244 126.299 119.914 0.235 0.000 2.333 87 V HA 0.322 4.303 4.120 -0.232 0.000 0.274 87 V C 0.672 177.043 176.094 0.461 0.000 1.028 87 V CA -0.277 62.218 62.300 0.325 0.000 0.851 87 V CB 0.938 32.864 31.823 0.172 0.000 1.000 87 V HN 0.856 nan 8.190 nan 0.000 0.456 88 E N 2.835 123.338 120.200 0.505 0.000 2.447 88 E HA 0.214 4.425 4.350 -0.232 0.000 0.204 88 E C 0.532 177.351 176.600 0.365 0.000 0.977 88 E CA -0.129 56.564 56.400 0.489 0.000 0.950 88 E CB 0.806 30.766 29.700 0.432 0.000 0.975 88 E HN 0.337 nan 8.360 nan 0.000 0.496 89 R N 0.424 121.174 120.500 0.418 0.000 2.651 89 R HA 0.357 4.557 4.340 -0.232 0.000 0.278 89 R C -2.136 174.363 176.300 0.332 0.000 1.010 89 R CA -0.900 55.258 56.100 0.098 0.000 0.896 89 R CB 0.745 31.080 30.300 0.058 0.000 1.211 89 R HN 0.076 nan 8.270 nan 0.000 0.456 90 W N 1.025 122.396 121.300 0.119 0.000 3.005 90 W HA 0.564 5.087 4.660 -0.230 0.000 0.343 90 W C -1.170 175.390 176.519 0.067 0.000 1.243 90 W CA -0.914 56.487 57.345 0.094 0.000 1.186 90 W CB 0.578 30.085 29.460 0.079 0.000 1.453 90 W HN 0.580 nan 8.180 nan 0.000 0.575 91 E N 1.523 121.925 120.200 0.336 0.000 2.191 91 E HA 0.550 4.761 4.350 -0.232 0.000 0.278 91 E C 0.396 177.196 176.600 0.334 0.000 0.972 91 E CA 0.034 56.563 56.400 0.214 0.000 0.804 91 E CB 1.264 31.046 29.700 0.136 0.000 1.110 91 E HN 1.298 nan 8.360 nan 0.000 0.394 92 G N 2.721 111.683 108.800 0.270 0.000 2.631 92 G HA2 -0.158 3.663 3.960 -0.232 0.000 0.504 92 G HA3 -0.158 3.663 3.960 -0.232 0.000 0.504 92 G C -1.053 174.069 174.900 0.370 0.000 1.306 92 G CA -0.228 45.029 45.100 0.262 0.000 0.897 92 G HN 0.619 nan 8.290 nan 0.000 0.520 93 E N 0.166 120.525 120.200 0.265 0.000 2.241 93 E HA 0.662 4.873 4.350 -0.232 0.000 0.263 93 E C -2.590 174.124 176.600 0.190 0.000 0.882 93 E CA -1.851 54.714 56.400 0.276 0.000 0.769 93 E CB 1.982 31.799 29.700 0.194 0.000 1.185 93 E HN 0.371 nan 8.360 nan 0.000 0.415 94 P HA 0.133 nan 4.420 nan 0.000 0.264 94 P C -0.948 176.320 177.300 -0.053 0.000 1.193 94 P CA 0.103 62.937 63.100 -0.443 0.000 0.763 94 P CB 0.155 31.000 31.700 -1.425 0.000 0.810 95 W N 0.616 121.792 121.300 -0.207 0.000 2.923 95 W HA 0.489 5.009 4.660 -0.232 0.000 0.373 95 W C -0.710 175.869 176.519 0.099 0.000 1.205 95 W CA -1.282 56.099 57.345 0.059 0.000 1.180 95 W CB 0.666 30.158 29.460 0.052 0.000 1.477 95 W HN 0.455 nan 8.180 nan 0.000 0.581 96 G N 2.154 110.981 108.800 0.046 0.000 3.213 96 G HA2 0.062 3.883 3.960 -0.232 0.000 0.263 96 G HA3 0.062 3.883 3.960 -0.232 0.000 0.263 96 G C 0.774 175.150 174.900 -0.875 0.000 0.829 96 G CA -0.226 44.721 45.100 -0.255 0.000 1.983 96 G HN 0.575 nan 8.290 nan 0.000 0.616 97 K N 0.345 119.819 120.400 -1.543 0.000 2.113 97 K HA -0.110 4.071 4.320 -0.232 0.000 0.208 97 K C 0.900 177.049 176.600 -0.752 0.000 1.047 97 K CA 1.104 56.321 56.287 -1.783 0.000 0.928 97 K CB 0.243 32.064 32.500 -1.132 0.000 0.716 97 K HN 0.234 nan 8.250 nan 0.000 0.446 98 E N -0.878 119.046 120.200 -0.459 0.000 2.815 98 E HA 0.141 4.351 4.350 -0.232 0.000 0.211 98 E C 0.155 176.653 176.600 -0.171 0.000 1.004 98 E CA 0.330 56.585 56.400 -0.241 0.000 1.173 98 E CB 0.973 30.567 29.700 -0.177 0.000 1.163 98 E HN 0.514 nan 8.360 nan 0.000 0.449 99 G N 2.421 111.115 108.800 -0.178 0.000 2.157 99 G HA2 -0.269 3.551 3.960 -0.232 0.000 0.248 99 G HA3 -0.269 3.551 3.960 -0.232 0.000 0.248 99 G C 0.341 175.188 174.900 -0.088 0.000 0.979 99 G CA 0.338 45.383 45.100 -0.093 0.000 0.650 99 G HN 0.283 nan 8.290 nan 0.000 0.529 100 Q N 0.128 119.854 119.800 -0.123 0.000 2.834 100 Q HA 0.483 4.684 4.340 -0.232 0.000 0.271 100 Q C -2.860 173.091 176.000 -0.081 0.000 1.196 100 Q CA -2.008 53.735 55.803 -0.100 0.000 1.063 100 Q CB 0.910 29.586 28.738 -0.104 0.000 1.265 100 Q HN 0.246 nan 8.270 nan 0.000 0.526 101 P HA 0.163 nan 4.420 nan 0.000 0.267 101 P C 0.098 177.338 177.300 -0.100 0.000 1.209 101 P CA 0.400 63.503 63.100 0.005 0.000 0.763 101 P CB 0.914 32.635 31.700 0.036 0.000 0.816 102 G N 2.275 110.977 108.800 -0.162 0.000 2.753 102 G HA2 0.686 4.507 3.960 -0.232 0.000 0.285 102 G HA3 0.686 4.507 3.960 -0.232 0.000 0.285 102 G C -1.002 173.491 174.900 -0.679 0.000 1.344 102 G CA -0.655 44.013 45.100 -0.720 0.000 1.050 102 G HN 0.560 nan 8.290 nan 0.000 0.532 103 E N -1.654 118.003 120.200 -0.905 0.000 2.392 103 E HA 0.302 4.513 4.350 -0.232 0.000 0.279 103 E C -1.963 174.375 176.600 -0.437 0.000 0.964 103 E CA -1.063 55.077 56.400 -0.433 0.000 0.777 103 E CB 1.405 30.994 29.700 -0.184 0.000 1.249 103 E HN 0.462 nan 8.360 nan 0.000 0.449 104 W N 2.482 123.787 121.300 0.007 0.000 2.335 104 W HA 0.403 4.923 4.660 -0.233 0.000 0.306 104 W C -0.041 176.509 176.519 0.051 0.000 1.216 104 W CA -0.394 57.008 57.345 0.095 0.000 1.237 104 W CB 1.036 30.602 29.460 0.178 0.000 1.243 104 W HN 0.246 nan 8.180 nan 0.000 0.493 105 M N 3.224 122.977 119.600 0.255 0.000 2.321 105 M HA 0.244 4.584 4.480 -0.232 0.000 0.315 105 M C 0.144 176.569 176.300 0.209 0.000 1.052 105 M CA -0.816 54.590 55.300 0.175 0.000 0.936 105 M CB 1.987 34.641 32.600 0.090 0.000 1.639 105 M HN 0.284 nan 8.290 nan 0.000 0.433 106 S N 1.753 117.554 115.700 0.168 0.000 2.562 106 S HA 0.271 4.602 4.470 -0.232 0.000 0.281 106 S C 1.039 175.721 174.600 0.136 0.000 1.333 106 S CA -0.461 57.829 58.200 0.150 0.000 1.052 106 S CB 0.524 63.791 63.200 0.112 0.000 0.884 106 S HN 0.756 nan 8.310 nan 0.000 0.506 107 L N 4.748 126.050 121.223 0.132 0.000 2.217 107 L HA -0.044 4.157 4.340 -0.232 0.000 0.211 107 L C 2.423 179.346 176.870 0.089 0.000 1.107 107 L CA 0.961 55.869 54.840 0.114 0.000 0.783 107 L CB -0.646 41.477 42.059 0.107 0.000 0.919 107 L HN 0.808 nan 8.230 nan 0.000 0.442 108 V N -2.830 117.133 119.914 0.081 0.000 2.490 108 V HA -0.069 3.912 4.120 -0.232 0.000 0.250 108 V C 1.882 178.014 176.094 0.062 0.000 1.061 108 V CA 1.865 64.204 62.300 0.065 0.000 1.064 108 V CB -1.210 30.648 31.823 0.058 0.000 0.670 108 V HN 0.361 nan 8.190 nan 0.000 0.461 109 G N -0.471 108.371 108.800 0.070 0.000 3.126 109 G HA2 0.374 4.195 3.960 -0.232 0.000 0.224 109 G HA3 0.374 4.195 3.960 -0.232 0.000 0.224 109 G C 0.384 175.329 174.900 0.075 0.000 1.142 109 G CA -0.362 44.776 45.100 0.064 0.000 0.759 109 G HN 0.453 nan 8.290 nan 0.000 0.550 110 L N 1.056 122.335 121.223 0.095 0.000 2.350 110 L HA 0.387 4.587 4.340 -0.232 0.000 0.275 110 L C -0.433 176.505 176.870 0.113 0.000 1.099 110 L CA -0.785 54.133 54.840 0.130 0.000 0.808 110 L CB 1.594 43.760 42.059 0.178 0.000 1.149 110 L HN 0.048 nan 8.230 nan 0.000 0.442 111 N N 1.164 119.949 118.700 0.141 0.000 2.314 111 N HA 0.394 4.995 4.740 -0.232 0.000 0.294 111 N C 0.389 175.999 175.510 0.167 0.000 1.029 111 N CA -0.181 52.936 53.050 0.111 0.000 0.845 111 N CB 2.048 40.583 38.487 0.081 0.000 1.321 111 N HN 0.604 nan 8.380 nan 0.000 0.481 112 A N 2.472 125.346 122.820 0.091 0.000 1.978 112 A HA -0.164 4.017 4.320 -0.232 0.000 0.220 112 A C 1.300 178.984 177.584 0.167 0.000 1.170 112 A CA 1.560 53.644 52.037 0.079 0.000 0.636 112 A CB -0.453 18.553 19.000 0.010 0.000 0.810 112 A HN 0.833 nan 8.150 nan 0.000 0.448 113 D N 0.022 120.493 120.400 0.119 0.000 2.351 113 D HA -0.099 4.402 4.640 -0.232 0.000 0.216 113 D C 0.523 176.881 176.300 0.096 0.000 0.968 113 D CA 0.984 55.040 54.000 0.093 0.000 0.899 113 D CB -0.221 40.612 40.800 0.055 0.000 0.907 113 D HN 0.387 nan 8.370 nan 0.000 0.514 114 D N -0.724 119.762 120.400 0.144 0.000 2.355 114 D HA 0.019 4.520 4.640 -0.232 0.000 0.218 114 D C 0.154 176.391 176.300 -0.104 0.000 1.004 114 D CA 0.277 54.285 54.000 0.014 0.000 0.880 114 D CB 0.181 40.964 40.800 -0.029 0.000 0.911 114 D HN 0.121 nan 8.370 nan 0.000 0.528 115 F N -0.260 119.655 119.950 -0.058 0.000 2.523 115 F HA 0.420 4.949 4.527 0.004 0.000 0.329 115 F C -1.924 173.861 175.800 -0.024 0.000 1.061 115 F CA -2.853 55.107 58.000 -0.068 0.000 0.967 115 F CB 0.869 39.823 39.000 -0.078 0.000 1.218 115 F HN -0.389 nan 8.300 nan 0.000 0.480 116 P HA 0.051 nan 4.420 nan 0.000 0.269 116 P C -1.818 175.569 177.300 0.145 0.000 1.215 116 P CA -0.769 62.401 63.100 0.117 0.000 0.780 116 P CB 0.235 31.991 31.700 0.094 0.000 0.898 117 P HA -0.300 nan 4.420 nan 0.000 0.217 117 P C 1.034 178.408 177.300 0.124 0.000 1.151 117 P CA 2.010 65.171 63.100 0.102 0.000 0.849 117 P CB -0.383 31.367 31.700 0.083 0.000 0.787 118 A N 0.422 123.338 122.820 0.161 0.000 1.978 118 A HA -0.198 3.983 4.320 -0.232 0.000 0.220 118 A C 2.104 179.803 177.584 0.192 0.000 1.170 118 A CA 1.610 53.781 52.037 0.224 0.000 0.636 118 A CB -1.229 17.921 19.000 0.251 0.000 0.810 118 A HN 0.230 nan 8.150 nan 0.000 0.448 119 N N -0.316 118.489 118.700 0.174 0.000 2.494 119 N HA -0.102 4.499 4.740 -0.232 0.000 0.182 119 N C 1.503 176.985 175.510 -0.046 0.000 1.076 119 N CA 0.647 53.751 53.050 0.089 0.000 0.908 119 N CB -0.163 38.421 38.487 0.163 0.000 0.967 119 N HN 0.582 nan 8.380 nan 0.000 0.449 120 E N 2.410 122.606 120.200 -0.007 0.000 2.068 120 E HA -0.178 4.033 4.350 -0.232 0.000 0.207 120 E C -0.811 175.747 176.600 -0.069 0.000 1.032 120 E CA 1.596 57.976 56.400 -0.033 0.000 0.839 120 E CB -0.990 28.710 29.700 0.001 0.000 0.758 120 E HN 0.281 nan 8.360 nan 0.000 0.457 121 P HA -0.080 nan 4.420 nan 0.000 0.220 121 P C 1.799 179.017 177.300 -0.136 0.000 1.148 121 P CA 0.941 63.975 63.100 -0.111 0.000 0.803 121 P CB -0.014 31.611 31.700 -0.125 0.000 0.782 122 V N 0.527 120.324 119.914 -0.194 0.000 2.379 122 V HA -0.165 3.815 4.120 -0.232 0.000 0.245 122 V C 2.698 178.785 176.094 -0.011 0.000 1.044 122 V CA 1.292 63.498 62.300 -0.156 0.000 1.036 122 V CB -0.883 30.649 31.823 -0.486 0.000 0.664 122 V HN -0.026 nan 8.190 nan 0.000 0.453 123 I N 0.872 121.384 120.570 -0.097 0.000 2.252 123 I HA -0.174 3.857 4.170 -0.232 0.000 0.245 123 I C 2.749 178.851 176.117 -0.025 0.000 1.102 123 I CA 1.844 63.080 61.300 -0.107 0.000 1.385 123 I CB -1.702 36.151 38.000 -0.245 0.000 1.064 123 I HN 0.294 nan 8.210 nan 0.000 0.414 124 A N 0.882 123.685 122.820 -0.029 0.000 1.883 124 A HA -0.271 3.910 4.320 -0.232 0.000 0.217 124 A C 2.482 180.079 177.584 0.022 0.000 1.186 124 A CA 2.117 54.149 52.037 -0.009 0.000 0.624 124 A CB -0.629 18.355 19.000 -0.028 0.000 0.822 124 A HN 0.394 nan 8.150 nan 0.000 0.444 125 K N -0.474 119.949 120.400 0.038 0.000 2.057 125 K HA -0.027 4.154 4.320 -0.232 0.000 0.206 125 K C 1.919 178.668 176.600 0.248 0.000 1.050 125 K CA 1.195 57.528 56.287 0.076 0.000 0.935 125 K CB -0.291 32.169 32.500 -0.067 0.000 0.715 125 K HN 0.479 nan 8.250 nan 0.000 0.439 126 L N 0.870 122.269 121.223 0.294 0.000 2.083 126 L HA -0.194 4.007 4.340 -0.232 0.000 0.209 126 L C 2.115 179.058 176.870 0.122 0.000 1.083 126 L CA 1.448 56.403 54.840 0.192 0.000 0.752 126 L CB -0.216 41.865 42.059 0.037 0.000 0.899 126 L HN 0.146 nan 8.230 nan 0.000 0.433 127 K N -0.818 119.634 120.400 0.087 0.000 2.486 127 K HA -0.015 4.166 4.320 -0.232 0.000 0.194 127 K C 1.866 178.503 176.600 0.062 0.000 1.033 127 K CA 0.243 56.570 56.287 0.066 0.000 1.004 127 K CB 0.202 32.730 32.500 0.046 0.000 0.798 127 K HN 0.336 nan 8.250 nan 0.000 0.495 128 R N 0.807 121.348 120.500 0.068 0.000 1.991 128 R HA 0.107 4.308 4.340 -0.232 0.000 0.205 128 R C 0.800 177.135 176.300 0.060 0.000 1.356 128 R CA 0.530 56.661 56.100 0.051 0.000 1.066 128 R CB -0.970 29.351 30.300 0.034 0.000 0.854 128 R HN 0.089 nan 8.270 nan 0.000 0.487 129 L N 0.000 121.266 121.223 0.071 0.000 2.949 129 L HA 0.000 4.201 4.340 -0.232 0.000 0.249 129 L CA 0.000 54.885 54.840 0.075 0.000 0.813 129 L CB 0.000 42.115 42.059 0.093 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502