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 2egi_1_A DATA FIRST_RESID 2 DATA SEQUENCE PFIYRRRVQF YETDAQGIVH HSNYFRYFEE ARGEFLRSKG FPYSKMRDMG DATA SEQUENCE LEVVLLNAYC EYKKPLFYDD VFEVHLNLEE LSRFTFTFSY IVFKEDIAVA DATA SEQUENCE KANTKHCMVK XXXIVSIPKE VLEVLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.389 177.300 0.149 0.000 1.155 2 P CA 0.000 63.178 63.100 0.130 0.000 0.800 2 P CB 0.000 31.766 31.700 0.110 0.000 0.726 3 F N 3.206 123.178 119.950 0.037 0.000 2.404 3 F HA 0.715 5.242 4.527 -0.000 0.000 0.354 3 F C -0.025 175.770 175.800 -0.009 0.000 1.122 3 F CA -1.187 56.859 58.000 0.076 0.000 1.080 3 F CB 0.775 39.918 39.000 0.239 0.000 1.131 3 F HN 0.391 nan 8.300 nan 0.000 0.471 4 I N 7.269 127.382 120.570 -0.762 0.000 2.331 4 I HA 0.162 4.332 4.170 -0.000 0.000 0.292 4 I C -1.280 174.454 176.117 -0.639 0.000 0.998 4 I CA -0.856 60.056 61.300 -0.646 0.000 1.267 4 I CB 1.104 38.762 38.000 -0.569 0.000 1.386 4 I HN 0.551 nan 8.210 nan 0.000 0.476 5 Y N 7.098 127.186 120.300 -0.353 0.000 2.341 5 Y HA 0.513 5.063 4.550 -0.000 0.000 0.338 5 Y C -0.562 175.230 175.900 -0.180 0.000 0.965 5 Y CA -0.974 57.014 58.100 -0.187 0.000 1.108 5 Y CB 0.969 39.475 38.460 0.076 0.000 1.180 5 Y HN 0.461 nan 8.280 nan 0.000 0.458 6 R N 4.687 124.746 120.500 -0.736 0.000 2.428 6 R HA 0.707 5.047 4.340 -0.000 0.000 0.294 6 R C -0.967 174.703 176.300 -1.050 0.000 1.000 6 R CA -1.086 54.584 56.100 -0.717 0.000 0.960 6 R CB 1.729 31.770 30.300 -0.431 0.000 1.076 6 R HN 0.655 nan 8.270 nan 0.000 0.475 7 R N 0.960 120.845 120.500 -1.024 0.000 2.663 7 R HA 0.309 4.649 4.340 -0.000 0.000 0.267 7 R C -1.745 174.030 176.300 -0.875 0.000 1.038 7 R CA -0.735 54.766 56.100 -0.998 0.000 0.886 7 R CB 1.571 31.149 30.300 -1.203 0.000 1.249 7 R HN 0.621 nan 8.270 nan 0.000 0.463 8 R N 2.548 122.799 120.500 -0.414 0.000 2.670 8 R HA 0.561 4.901 4.340 -0.000 0.000 0.289 8 R C -1.009 175.306 176.300 0.026 0.000 0.965 8 R CA -0.796 55.215 56.100 -0.149 0.000 0.899 8 R CB 1.833 32.062 30.300 -0.119 0.000 1.173 8 R HN 0.428 nan 8.270 nan 0.000 0.456 9 V N 5.118 125.109 119.914 0.128 0.000 2.485 9 V HA 0.020 4.140 4.120 -0.000 0.000 0.287 9 V C 0.229 176.381 176.094 0.097 0.000 1.022 9 V CA 0.079 62.449 62.300 0.116 0.000 1.067 9 V CB 1.040 32.902 31.823 0.065 0.000 0.967 9 V HN 0.675 nan 8.190 nan 0.000 0.479 10 Q N 2.461 122.287 119.800 0.043 0.000 2.260 10 Q HA 0.273 4.613 4.340 -0.000 0.000 0.242 10 Q C 0.725 176.750 176.000 0.043 0.000 0.932 10 Q CA -0.477 55.333 55.803 0.011 0.000 0.891 10 Q CB 0.919 29.438 28.738 -0.365 0.000 1.222 10 Q HN 0.696 nan 8.270 nan 0.000 0.453 11 F N 1.972 121.970 119.950 0.079 0.000 2.102 11 F HA -0.284 4.243 4.527 0.000 0.000 0.298 11 F C 1.901 177.641 175.800 -0.099 0.000 1.105 11 F CA 1.759 59.691 58.000 -0.113 0.000 1.239 11 F CB -0.202 38.576 39.000 -0.371 0.000 0.991 11 F HN 0.728 nan 8.300 nan 0.000 0.474 12 Y N -0.379 120.009 120.300 0.146 0.000 2.651 12 Y HA -0.032 4.518 4.550 -0.000 0.000 0.296 12 Y C 1.520 177.410 175.900 -0.015 0.000 1.150 12 Y CA 0.899 59.031 58.100 0.053 0.000 1.348 12 Y CB -1.677 36.833 38.460 0.082 0.000 0.983 12 Y HN 0.229 nan 8.280 nan 0.000 0.555 13 E N 0.870 120.828 120.200 -0.404 0.000 2.478 13 E HA 0.027 4.377 4.350 -0.000 0.000 0.194 13 E C 0.710 177.221 176.600 -0.149 0.000 1.045 13 E CA 0.609 56.859 56.400 -0.250 0.000 0.868 13 E CB 0.107 29.634 29.700 -0.287 0.000 0.885 13 E HN 0.586 nan 8.360 nan 0.000 0.505 14 T N -0.049 114.384 114.554 -0.203 0.000 2.912 14 T HA 0.313 4.663 4.350 -0.000 0.000 0.280 14 T C -0.193 174.425 174.700 -0.137 0.000 0.989 14 T CA -0.997 61.000 62.100 -0.171 0.000 0.995 14 T CB 1.669 70.370 68.868 -0.278 0.000 1.077 14 T HN -0.075 nan 8.240 nan 0.000 0.531 15 D N -0.647 119.714 120.400 -0.066 0.000 2.553 15 D HA 0.580 5.220 4.640 -0.000 0.000 0.249 15 D C 1.409 177.691 176.300 -0.030 0.000 1.062 15 D CA -0.583 53.400 54.000 -0.030 0.000 1.085 15 D CB 0.596 41.433 40.800 0.062 0.000 1.350 15 D HN 0.600 nan 8.370 nan 0.000 0.575 16 A N -0.578 122.238 122.820 -0.006 0.000 2.032 16 A HA -0.267 4.053 4.320 -0.000 0.000 0.221 16 A C 1.928 179.520 177.584 0.014 0.000 1.165 16 A CA 2.175 54.214 52.037 0.003 0.000 0.645 16 A CB -1.003 18.005 19.000 0.013 0.000 0.807 16 A HN 0.519 nan 8.150 nan 0.000 0.453 17 Q N -0.942 118.873 119.800 0.024 0.000 2.500 17 Q HA 0.151 4.491 4.340 -0.000 0.000 0.213 17 Q C 1.167 177.199 176.000 0.053 0.000 0.974 17 Q CA 1.184 57.008 55.803 0.035 0.000 0.918 17 Q CB -0.611 28.148 28.738 0.034 0.000 0.980 17 Q HN 1.109 nan 8.270 nan 0.000 0.505 18 G N 0.149 108.972 108.800 0.039 0.000 2.136 18 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.242 18 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.242 18 G C 0.138 175.138 174.900 0.166 0.000 0.989 18 G CA 0.441 45.582 45.100 0.067 0.000 0.682 18 G HN 0.602 nan 8.290 nan 0.000 0.522 19 I N -3.298 117.335 120.570 0.105 0.000 3.042 19 I HA 0.819 4.989 4.170 -0.000 0.000 0.310 19 I C 0.293 176.421 176.117 0.018 0.000 1.117 19 I CA -1.739 59.615 61.300 0.090 0.000 1.003 19 I CB 1.930 39.957 38.000 0.045 0.000 1.228 19 I HN -0.115 nan 8.210 nan 0.000 0.443 20 V N 3.509 123.417 119.914 -0.011 0.000 2.529 20 V HA 0.005 4.125 4.120 -0.000 0.000 0.292 20 V C 0.702 176.829 176.094 0.054 0.000 1.028 20 V CA 0.123 62.410 62.300 -0.022 0.000 1.074 20 V CB -0.310 31.441 31.823 -0.120 0.000 0.958 20 V HN 0.695 nan 8.190 nan 0.000 0.481 21 H N 4.947 123.972 119.070 -0.075 0.000 2.928 21 H HA -0.019 4.537 4.556 -0.000 0.000 0.338 21 H C 1.478 176.772 175.328 -0.056 0.000 1.047 21 H CA 0.626 56.609 56.048 -0.108 0.000 1.435 21 H CB 0.729 30.378 29.762 -0.188 0.000 1.428 21 H HN 0.964 nan 8.280 nan 0.000 0.590 22 H N 1.695 120.468 119.070 -0.495 0.000 2.426 22 H HA -0.187 4.369 4.556 -0.000 0.000 0.298 22 H C 1.995 177.377 175.328 0.089 0.000 1.107 22 H CA 1.610 57.447 56.048 -0.351 0.000 1.298 22 H CB -0.141 29.072 29.762 -0.915 0.000 1.377 22 H HN 0.477 nan 8.280 nan 0.000 0.519 23 S N 0.158 115.753 115.700 -0.176 0.000 2.447 23 S HA -0.180 4.290 4.470 -0.000 0.000 0.233 23 S C 1.653 176.350 174.600 0.162 0.000 1.006 23 S CA 1.098 59.431 58.200 0.221 0.000 0.957 23 S CB -0.504 62.788 63.200 0.152 0.000 0.773 23 S HN 0.675 nan 8.310 nan 0.000 0.507 24 N N -0.143 118.533 118.700 -0.040 0.000 2.396 24 N HA 0.070 4.810 4.740 -0.000 0.000 0.180 24 N C 1.097 176.106 175.510 -0.835 0.000 1.028 24 N CA 0.854 53.672 53.050 -0.387 0.000 0.893 24 N CB -0.263 37.925 38.487 -0.498 0.000 0.967 24 N HN 0.458 nan 8.380 nan 0.000 0.440 25 Y N -0.032 119.804 120.300 -0.773 0.000 2.181 25 Y HA -0.182 4.368 4.550 -0.000 0.000 0.288 25 Y C 1.498 176.498 175.900 -1.500 0.000 1.146 25 Y CA 1.029 58.473 58.100 -1.094 0.000 1.164 25 Y CB -0.247 37.686 38.460 -0.877 0.000 0.982 25 Y HN 0.053 nan 8.280 nan 0.000 0.515 26 F N -0.298 119.375 119.950 -0.462 0.000 2.269 26 F HA -0.176 4.351 4.527 -0.000 0.000 0.301 26 F C 2.179 177.859 175.800 -0.200 0.000 1.082 26 F CA 1.217 59.094 58.000 -0.206 0.000 1.360 26 F CB -0.523 38.496 39.000 0.033 0.000 1.041 26 F HN -0.072 nan 8.300 nan 0.000 0.512 27 R N -1.269 119.148 120.500 -0.137 0.000 2.115 27 R HA -0.122 4.218 4.340 -0.000 0.000 0.226 27 R C 1.947 178.241 176.300 -0.010 0.000 1.100 27 R CA 1.018 57.082 56.100 -0.060 0.000 0.980 27 R CB -0.530 29.717 30.300 -0.089 0.000 0.875 27 R HN 0.244 nan 8.270 nan 0.000 0.445 28 Y N -0.138 120.025 120.300 -0.227 0.000 2.242 28 Y HA -0.129 4.421 4.550 -0.000 0.000 0.291 28 Y C 1.978 177.847 175.900 -0.051 0.000 1.137 28 Y CA 0.492 58.522 58.100 -0.118 0.000 1.181 28 Y CB -0.597 37.746 38.460 -0.195 0.000 0.989 28 Y HN -0.069 nan 8.280 nan 0.000 0.527 29 F N 0.089 120.074 119.950 0.058 0.000 2.234 29 F HA -0.101 4.426 4.527 0.000 0.000 0.299 29 F C 2.390 178.167 175.800 -0.038 0.000 1.087 29 F CA 0.940 58.830 58.000 -0.184 0.000 1.340 29 F CB -1.078 37.500 39.000 -0.703 0.000 1.031 29 F HN 0.144 nan 8.300 nan 0.000 0.500 30 E N 0.689 120.986 120.200 0.162 0.000 2.072 30 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 30 E C 1.923 178.537 176.600 0.023 0.000 0.985 30 E CA 1.349 57.813 56.400 0.107 0.000 0.801 30 E CB -0.069 29.693 29.700 0.103 0.000 0.750 30 E HN 0.476 nan 8.360 nan 0.000 0.452 31 E N 0.167 120.365 120.200 -0.004 0.000 2.110 31 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 31 E C 2.022 178.311 176.600 -0.518 0.000 0.988 31 E CA 0.855 57.151 56.400 -0.172 0.000 0.804 31 E CB -0.119 29.542 29.700 -0.065 0.000 0.745 31 E HN 0.347 nan 8.360 nan 0.000 0.458 32 A N 1.620 124.192 122.820 -0.413 0.000 1.877 32 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 32 A C 2.070 179.597 177.584 -0.095 0.000 1.186 32 A CA 1.204 53.079 52.037 -0.271 0.000 0.620 32 A CB -0.367 18.758 19.000 0.207 0.000 0.822 32 A HN 0.076 nan 8.150 nan 0.000 0.443 33 R N -0.860 119.585 120.500 -0.091 0.000 2.096 33 R HA -0.117 4.223 4.340 -0.000 0.000 0.235 33 R C 2.365 178.604 176.300 -0.101 0.000 1.127 33 R CA 1.128 57.111 56.100 -0.195 0.000 0.968 33 R CB -0.636 29.556 30.300 -0.180 0.000 0.861 33 R HN 0.546 nan 8.270 nan 0.000 0.440 34 G N 1.280 110.031 108.800 -0.081 0.000 2.421 34 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.216 34 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.216 34 G C 1.228 176.105 174.900 -0.037 0.000 1.171 34 G CA 0.442 45.525 45.100 -0.030 0.000 0.775 34 G HN 0.191 nan 8.290 nan 0.000 0.543 35 E N 0.141 120.316 120.200 -0.041 0.000 2.107 35 E HA -0.047 4.303 4.350 -0.000 0.000 0.191 35 E C 1.998 178.479 176.600 -0.199 0.000 0.982 35 E CA 0.231 56.671 56.400 0.067 0.000 0.809 35 E CB -0.515 29.397 29.700 0.353 0.000 0.756 35 E HN 0.449 nan 8.360 nan 0.000 0.459 36 F N 1.671 121.164 119.950 -0.761 0.000 2.069 36 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 36 F C 2.081 177.534 175.800 -0.579 0.000 1.113 36 F CA 1.439 58.643 58.000 -1.326 0.000 1.214 36 F CB -0.403 37.978 39.000 -1.031 0.000 0.978 36 F HN -0.072 nan 8.300 nan 0.000 0.474 37 L N -0.102 120.881 121.223 -0.400 0.000 2.131 37 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 37 L C 2.732 179.461 176.870 -0.236 0.000 1.092 37 L CA 1.424 56.061 54.840 -0.338 0.000 0.759 37 L CB -0.708 41.285 42.059 -0.111 0.000 0.903 37 L HN 0.164 nan 8.230 nan 0.000 0.435 38 R N 0.296 120.703 120.500 -0.156 0.000 2.075 38 R HA -0.153 4.187 4.340 -0.000 0.000 0.232 38 R C 2.614 178.866 176.300 -0.080 0.000 1.126 38 R CA 1.601 57.666 56.100 -0.058 0.000 0.963 38 R CB -0.118 30.185 30.300 0.005 0.000 0.858 38 R HN 0.420 nan 8.270 nan 0.000 0.435 39 S N 0.299 115.913 115.700 -0.143 0.000 2.442 39 S HA -0.071 4.399 4.470 -0.000 0.000 0.236 39 S C 1.485 176.000 174.600 -0.143 0.000 1.007 39 S CA 0.839 58.987 58.200 -0.086 0.000 0.965 39 S CB 0.001 63.192 63.200 -0.015 0.000 0.773 39 S HN 0.178 nan 8.310 nan 0.000 0.504 40 K N 0.726 120.976 120.400 -0.250 0.000 2.426 40 K HA 0.231 4.551 4.320 -0.000 0.000 0.193 40 K C 1.521 178.079 176.600 -0.070 0.000 1.028 40 K CA 0.685 56.853 56.287 -0.199 0.000 1.047 40 K CB -0.474 31.840 32.500 -0.309 0.000 0.821 40 K HN 0.639 nan 8.250 nan 0.000 0.513 41 G N 1.329 110.108 108.800 -0.034 0.000 2.157 41 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.239 41 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.239 41 G C -0.240 174.717 174.900 0.096 0.000 0.982 41 G CA -0.111 44.996 45.100 0.011 0.000 0.650 41 G HN 0.265 nan 8.290 nan 0.000 0.527 42 F N 2.977 122.875 119.950 -0.087 0.000 2.769 42 F HA 0.446 4.973 4.527 -0.000 0.000 0.358 42 F C -2.306 173.468 175.800 -0.043 0.000 1.285 42 F CA -3.189 54.775 58.000 -0.061 0.000 1.199 42 F CB 1.347 40.307 39.000 -0.067 0.000 1.558 42 F HN 0.017 nan 8.300 nan 0.000 0.583 43 P HA -0.030 nan 4.420 nan 0.000 0.272 43 P C 0.689 177.999 177.300 0.015 0.000 1.230 43 P CA 0.023 63.158 63.100 0.058 0.000 0.788 43 P CB 1.120 32.865 31.700 0.074 0.000 0.949 44 Y N 2.565 122.808 120.300 -0.096 0.000 2.241 44 Y HA -0.262 4.288 4.550 -0.000 0.000 0.286 44 Y C 2.506 178.381 175.900 -0.041 0.000 1.166 44 Y CA 2.464 60.505 58.100 -0.098 0.000 1.203 44 Y CB -1.091 37.347 38.460 -0.036 0.000 0.977 44 Y HN 0.425 nan 8.280 nan 0.000 0.529 45 S N -0.576 115.051 115.700 -0.123 0.000 2.382 45 S HA -0.203 4.267 4.470 -0.000 0.000 0.228 45 S C 2.121 176.650 174.600 -0.118 0.000 1.027 45 S CA 1.244 59.347 58.200 -0.162 0.000 0.991 45 S CB -0.458 62.723 63.200 -0.032 0.000 0.823 45 S HN 0.382 nan 8.310 nan 0.000 0.469 46 K N 0.916 121.312 120.400 -0.005 0.000 2.057 46 K HA 0.080 4.400 4.320 -0.000 0.000 0.206 46 K C 2.228 178.905 176.600 0.128 0.000 1.050 46 K CA 1.398 57.760 56.287 0.125 0.000 0.935 46 K CB -0.387 32.315 32.500 0.336 0.000 0.715 46 K HN 0.480 nan 8.250 nan 0.000 0.439 47 M N -0.096 119.477 119.600 -0.046 0.000 2.108 47 M HA -0.189 4.291 4.480 -0.000 0.000 0.261 47 M C 2.145 178.375 176.300 -0.117 0.000 1.066 47 M CA 1.626 56.858 55.300 -0.113 0.000 1.107 47 M CB -0.210 32.232 32.600 -0.263 0.000 1.356 47 M HN 0.061 nan 8.290 nan 0.000 0.406 48 R N 0.171 120.502 120.500 -0.280 0.000 2.092 48 R HA -0.104 4.236 4.340 -0.000 0.000 0.231 48 R C 1.092 177.336 176.300 -0.094 0.000 1.119 48 R CA 1.060 57.020 56.100 -0.234 0.000 0.970 48 R CB -0.379 29.706 30.300 -0.358 0.000 0.864 48 R HN 0.396 nan 8.270 nan 0.000 0.440 49 D N 0.065 120.428 120.400 -0.062 0.000 2.352 49 D HA -0.073 4.567 4.640 -0.000 0.000 0.232 49 D C 1.155 177.460 176.300 0.009 0.000 1.055 49 D CA 0.717 54.706 54.000 -0.019 0.000 0.891 49 D CB 0.296 41.092 40.800 -0.007 0.000 0.897 49 D HN 0.230 nan 8.370 nan 0.000 0.529 50 M N -1.093 118.519 119.600 0.019 0.000 2.306 50 M HA 0.182 4.662 4.480 -0.000 0.000 0.292 50 M C 0.854 177.177 176.300 0.039 0.000 1.018 50 M CA 0.240 55.568 55.300 0.047 0.000 1.007 50 M CB 0.874 33.538 32.600 0.105 0.000 1.510 50 M HN 0.088 nan 8.290 nan 0.000 0.537 51 G N 1.525 110.337 108.800 0.019 0.000 2.179 51 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.260 51 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.260 51 G C -0.034 174.889 174.900 0.038 0.000 0.977 51 G CA 0.162 45.277 45.100 0.025 0.000 0.641 51 G HN 0.437 nan 8.290 nan 0.000 0.533 52 L N 0.335 121.581 121.223 0.038 0.000 2.395 52 L HA 0.691 5.031 4.340 -0.000 0.000 0.269 52 L C 0.493 177.409 176.870 0.077 0.000 1.133 52 L CA -0.391 54.489 54.840 0.066 0.000 0.812 52 L CB 1.435 43.536 42.059 0.070 0.000 1.125 52 L HN 0.249 nan 8.230 nan 0.000 0.452 53 E N 1.479 121.768 120.200 0.149 0.000 2.263 53 E HA 0.356 4.706 4.350 -0.000 0.000 0.268 53 E C -1.718 175.054 176.600 0.287 0.000 0.884 53 E CA -0.625 55.909 56.400 0.224 0.000 0.766 53 E CB 2.585 32.379 29.700 0.157 0.000 1.196 53 E HN 0.267 nan 8.360 nan 0.000 0.416 54 V N 4.547 124.700 119.914 0.399 0.000 2.385 54 V HA 0.225 4.345 4.120 -0.000 0.000 0.269 54 V C -0.053 176.153 176.094 0.187 0.000 1.043 54 V CA -0.517 61.944 62.300 0.269 0.000 0.906 54 V CB 1.294 33.192 31.823 0.125 0.000 0.995 54 V HN 0.444 nan 8.190 nan 0.000 0.467 55 V N 6.507 126.515 119.914 0.157 0.000 2.427 55 V HA 0.355 4.475 4.120 -0.000 0.000 0.286 55 V C -0.054 176.074 176.094 0.057 0.000 1.034 55 V CA -0.663 61.698 62.300 0.100 0.000 0.893 55 V CB 1.679 33.544 31.823 0.071 0.000 0.982 55 V HN 0.688 nan 8.190 nan 0.000 0.452 56 L N 5.558 126.796 121.223 0.024 0.000 2.313 56 L HA 0.334 4.674 4.340 -0.000 0.000 0.282 56 L C 0.619 177.410 176.870 -0.132 0.000 1.092 56 L CA 0.686 55.456 54.840 -0.116 0.000 0.831 56 L CB 0.521 42.532 42.059 -0.080 0.000 1.159 56 L HN 0.603 nan 8.230 nan 0.000 0.442 57 L N 4.423 125.527 121.223 -0.198 0.000 2.200 57 L HA 0.206 4.546 4.340 -0.000 0.000 0.200 57 L C 0.528 177.327 176.870 -0.119 0.000 1.072 57 L CA 0.348 55.109 54.840 -0.132 0.000 0.787 57 L CB -0.167 41.816 42.059 -0.126 0.000 0.957 57 L HN 0.876 nan 8.230 nan 0.000 0.459 58 N N -0.591 118.020 118.700 -0.147 0.000 2.598 58 N HA 0.539 5.279 4.740 -0.000 0.000 0.263 58 N C -1.481 173.987 175.510 -0.070 0.000 1.254 58 N CA -0.572 52.423 53.050 -0.091 0.000 0.863 58 N CB 2.637 41.090 38.487 -0.056 0.000 1.586 58 N HN -0.092 nan 8.380 nan 0.000 0.491 59 A N 0.658 123.474 122.820 -0.007 0.000 2.449 59 A HA 0.692 5.012 4.320 -0.000 0.000 0.302 59 A C -2.173 175.565 177.584 0.257 0.000 1.048 59 A CA -0.599 51.503 52.037 0.109 0.000 0.708 59 A CB 1.584 20.590 19.000 0.009 0.000 1.274 59 A HN 0.740 nan 8.150 nan 0.000 0.410 60 Y N 0.418 120.848 120.300 0.216 0.000 2.504 60 Y HA 0.618 5.168 4.550 0.000 0.000 0.344 60 Y C -0.970 175.040 175.900 0.182 0.000 1.023 60 Y CA -0.888 57.327 58.100 0.191 0.000 1.020 60 Y CB 1.997 40.497 38.460 0.067 0.000 1.282 60 Y HN 1.106 nan 8.280 nan 0.000 0.454 61 C N 5.412 124.305 119.300 -0.678 0.000 2.811 61 C HA 0.522 4.982 4.460 -0.000 0.000 0.352 61 C C -1.428 172.922 174.990 -1.068 0.000 1.098 61 C CA -0.365 58.190 59.018 -0.771 0.000 1.295 61 C CB 1.034 28.377 27.740 -0.662 0.000 1.758 61 C HN 0.984 nan 8.230 nan 0.000 0.488 62 E N 3.034 122.712 120.200 -0.870 0.000 2.166 62 E HA 0.453 4.803 4.350 -0.000 0.000 0.275 62 E C -1.656 174.551 176.600 -0.655 0.000 0.941 62 E CA -0.303 55.775 56.400 -0.537 0.000 0.784 62 E CB 1.470 31.044 29.700 -0.210 0.000 1.115 62 E HN 0.653 nan 8.360 nan 0.000 0.399 63 Y N 1.482 121.607 120.300 -0.292 0.000 2.334 63 Y HA 0.318 4.868 4.550 -0.000 0.000 0.336 63 Y C 1.074 176.853 175.900 -0.202 0.000 0.960 63 Y CA -0.403 57.509 58.100 -0.312 0.000 1.164 63 Y CB 1.318 39.549 38.460 -0.383 0.000 1.155 63 Y HN 0.607 nan 8.280 nan 0.000 0.478 64 K N 2.173 122.526 120.400 -0.078 0.000 2.225 64 K HA 0.311 4.631 4.320 -0.000 0.000 0.204 64 K C 0.350 176.924 176.600 -0.043 0.000 1.047 64 K CA 0.883 57.136 56.287 -0.056 0.000 0.970 64 K CB 0.315 32.773 32.500 -0.070 0.000 0.939 64 K HN 0.328 nan 8.250 nan 0.000 0.472 65 K N 0.793 121.158 120.400 -0.058 0.000 2.371 65 K HA 0.446 4.766 4.320 -0.000 0.000 0.251 65 K C -2.791 173.743 176.600 -0.109 0.000 0.934 65 K CA -2.362 53.886 56.287 -0.065 0.000 0.798 65 K CB 2.332 34.799 32.500 -0.054 0.000 1.204 65 K HN 0.182 nan 8.250 nan 0.000 0.427 66 P HA 0.373 nan 4.420 nan 0.000 0.276 66 P C -0.631 176.337 177.300 -0.552 0.000 1.261 66 P CA -0.552 62.374 63.100 -0.290 0.000 0.800 66 P CB 0.986 32.504 31.700 -0.305 0.000 1.066 67 L N 0.495 121.425 121.223 -0.489 0.000 2.346 67 L HA 0.487 4.827 4.340 -0.000 0.000 0.276 67 L C -0.181 176.381 176.870 -0.514 0.000 1.006 67 L CA -0.786 53.734 54.840 -0.533 0.000 0.817 67 L CB 1.060 42.875 42.059 -0.406 0.000 1.272 67 L HN 0.256 nan 8.230 nan 0.000 0.421 68 F N 0.437 120.377 119.950 -0.017 0.000 2.541 68 F HA 0.358 4.885 4.527 -0.000 0.000 0.331 68 F C 0.087 175.911 175.800 0.040 0.000 1.057 68 F CA -0.994 57.018 58.000 0.020 0.000 0.975 68 F CB 0.568 39.590 39.000 0.038 0.000 1.246 68 F HN 0.243 nan 8.300 nan 0.000 0.484 69 Y N 1.776 122.183 120.300 0.179 0.000 2.805 69 Y HA 0.045 4.595 4.550 -0.000 0.000 0.337 69 Y C 1.006 177.002 175.900 0.159 0.000 1.252 69 Y CA 0.589 58.761 58.100 0.121 0.000 1.515 69 Y CB -0.065 38.494 38.460 0.164 0.000 1.305 69 Y HN 0.757 nan 8.280 nan 0.000 0.600 70 D N 1.708 121.691 120.400 -0.694 0.000 3.046 70 D HA -0.243 4.397 4.640 -0.000 0.000 0.210 70 D C -1.063 175.124 176.300 -0.188 0.000 1.124 70 D CA 1.502 55.135 54.000 -0.612 0.000 0.986 70 D CB -1.066 39.241 40.800 -0.821 0.000 1.118 70 D HN 0.667 nan 8.370 nan 0.000 0.416 71 D N -0.519 119.855 120.400 -0.042 0.000 2.345 71 D HA 0.282 4.922 4.640 -0.000 0.000 0.247 71 D C 0.140 176.505 176.300 0.108 0.000 1.108 71 D CA -0.099 53.933 54.000 0.054 0.000 0.894 71 D CB 1.248 42.089 40.800 0.069 0.000 1.203 71 D HN -0.088 nan 8.370 nan 0.000 0.430 72 V N 3.960 123.923 119.914 0.083 0.000 2.481 72 V HA 0.579 4.699 4.120 -0.000 0.000 0.286 72 V C -0.082 176.100 176.094 0.146 0.000 1.042 72 V CA -0.409 61.908 62.300 0.028 0.000 0.928 72 V CB 0.379 32.180 31.823 -0.037 0.000 0.986 72 V HN 0.470 nan 8.190 nan 0.000 0.462 73 F N 1.740 121.617 119.950 -0.121 0.000 2.711 73 F HA 0.830 5.357 4.527 -0.000 0.000 0.313 73 F C -0.792 174.972 175.800 -0.061 0.000 1.141 73 F CA -1.106 56.851 58.000 -0.072 0.000 0.941 73 F CB 1.675 40.613 39.000 -0.103 0.000 1.349 73 F HN 0.383 nan 8.300 nan 0.000 0.464 74 E N 0.907 121.217 120.200 0.184 0.000 2.266 74 E HA 0.623 4.973 4.350 -0.000 0.000 0.268 74 E C -1.692 175.177 176.600 0.448 0.000 0.879 74 E CA -1.324 55.172 56.400 0.162 0.000 0.762 74 E CB 3.214 33.097 29.700 0.305 0.000 1.199 74 E HN 0.493 nan 8.360 nan 0.000 0.422 75 V N 2.907 123.075 119.914 0.424 0.000 2.357 75 V HA 0.188 4.308 4.120 -0.000 0.000 0.284 75 V C -1.000 175.437 176.094 0.571 0.000 1.018 75 V CA -0.773 61.867 62.300 0.567 0.000 0.841 75 V CB 0.738 32.935 31.823 0.623 0.000 0.991 75 V HN 0.610 nan 8.190 nan 0.000 0.437 76 H N 4.630 123.908 119.070 0.346 0.000 2.741 76 H HA 0.470 5.026 4.556 -0.000 0.000 0.282 76 H C -0.157 175.290 175.328 0.198 0.000 1.122 76 H CA -0.247 55.964 56.048 0.271 0.000 1.293 76 H CB 1.009 30.980 29.762 0.348 0.000 1.415 76 H HN 0.594 nan 8.280 nan 0.000 0.472 77 L N 3.542 124.900 121.223 0.225 0.000 2.334 77 L HA 0.394 4.734 4.340 -0.000 0.000 0.277 77 L C -0.514 176.319 176.870 -0.061 0.000 1.075 77 L CA -0.383 54.437 54.840 -0.033 0.000 0.804 77 L CB 0.659 42.646 42.059 -0.120 0.000 1.174 77 L HN 0.626 nan 8.230 nan 0.000 0.438 78 N N 3.025 121.639 118.700 -0.144 0.000 2.336 78 N HA 0.334 5.074 4.740 -0.000 0.000 0.290 78 N C -1.594 173.914 175.510 -0.004 0.000 1.058 78 N CA -0.747 52.276 53.050 -0.045 0.000 0.865 78 N CB 1.961 40.447 38.487 -0.001 0.000 1.581 78 N HN 0.458 nan 8.380 nan 0.000 0.480 79 L N 2.988 124.217 121.223 0.010 0.000 2.369 79 L HA 0.244 4.584 4.340 -0.000 0.000 0.279 79 L C 1.062 177.895 176.870 -0.062 0.000 1.108 79 L CA 0.554 55.371 54.840 -0.038 0.000 0.852 79 L CB 0.476 42.525 42.059 -0.016 0.000 1.169 79 L HN 0.650 nan 8.230 nan 0.000 0.452 80 E N 3.361 123.498 120.200 -0.105 0.000 2.060 80 E HA 0.021 4.371 4.350 -0.000 0.000 0.189 80 E C -0.082 176.482 176.600 -0.061 0.000 0.974 80 E CA 0.678 57.038 56.400 -0.068 0.000 0.808 80 E CB 0.320 29.981 29.700 -0.066 0.000 0.768 80 E HN 0.769 nan 8.360 nan 0.000 0.453 81 E N 0.145 120.295 120.200 -0.083 0.000 2.304 81 E HA 0.308 4.658 4.350 -0.000 0.000 0.277 81 E C -1.757 174.824 176.600 -0.030 0.000 0.898 81 E CA -0.534 55.838 56.400 -0.047 0.000 0.764 81 E CB 1.434 31.113 29.700 -0.035 0.000 1.216 81 E HN -0.082 nan 8.360 nan 0.000 0.419 82 L N 4.344 125.560 121.223 -0.012 0.000 2.353 82 L HA 0.460 4.800 4.340 -0.000 0.000 0.270 82 L C -0.830 176.044 176.870 0.007 0.000 1.003 82 L CA -0.144 54.699 54.840 0.006 0.000 0.862 82 L CB 1.029 43.074 42.059 -0.023 0.000 1.221 82 L HN 0.637 nan 8.230 nan 0.000 0.430 83 S N 3.080 118.798 115.700 0.031 0.000 2.748 83 S HA 0.761 5.231 4.470 -0.000 0.000 0.299 83 S C 1.359 175.944 174.600 -0.025 0.000 1.119 83 S CA -0.049 58.158 58.200 0.013 0.000 0.997 83 S CB 1.056 64.282 63.200 0.043 0.000 1.223 83 S HN 0.640 nan 8.310 nan 0.000 0.541 84 R N -0.392 120.053 120.500 -0.092 0.000 2.092 84 R HA 0.217 4.557 4.340 -0.000 0.000 0.231 84 R C 1.500 177.532 176.300 -0.447 0.000 1.119 84 R CA 1.829 57.744 56.100 -0.309 0.000 0.970 84 R CB -1.547 nan 30.300 nan 0.000 0.864 84 R HN 0.730 nan 8.270 nan 0.000 0.440 85 F N -0.221 119.766 119.950 0.060 0.000 2.728 85 F HA 0.234 4.761 4.527 -0.000 0.000 0.314 85 F C 0.896 176.757 175.800 0.103 0.000 1.094 85 F CA 0.614 58.659 58.000 0.074 0.000 1.217 85 F CB 1.093 40.121 39.000 0.046 0.000 1.056 85 F HN 0.310 nan 8.300 nan 0.000 0.577 86 T N -1.533 113.169 114.554 0.247 0.000 2.864 86 T HA 0.681 5.031 4.350 -0.000 0.000 0.299 86 T C -1.017 173.822 174.700 0.231 0.000 1.166 86 T CA -0.718 61.492 62.100 0.184 0.000 1.007 86 T CB 2.331 71.238 68.868 0.065 0.000 1.219 86 T HN -0.014 nan 8.240 nan 0.000 0.506 87 F N -1.364 118.568 119.950 -0.031 0.000 2.601 87 F HA 0.837 5.364 4.527 -0.000 0.000 0.309 87 F C -0.865 174.823 175.800 -0.186 0.000 1.089 87 F CA -1.061 56.843 58.000 -0.161 0.000 0.940 87 F CB 1.514 40.361 39.000 -0.256 0.000 1.273 87 F HN 0.666 nan 8.300 nan 0.000 0.450 88 T N 2.590 117.021 114.554 -0.204 0.000 2.861 88 T HA 0.635 4.985 4.350 -0.000 0.000 0.287 88 T C -1.318 173.168 174.700 -0.357 0.000 1.003 88 T CA -0.436 61.531 62.100 -0.222 0.000 0.977 88 T CB 1.141 69.941 68.868 -0.112 0.000 0.996 88 T HN 0.503 nan 8.240 nan 0.000 0.448 89 F N 1.824 121.770 119.950 -0.007 0.000 2.508 89 F HA 0.606 5.133 4.527 0.000 0.000 0.325 89 F C 0.818 176.403 175.800 -0.360 0.000 1.090 89 F CA -0.873 56.970 58.000 -0.262 0.000 0.945 89 F CB 1.934 40.687 39.000 -0.413 0.000 1.156 89 F HN 0.557 nan 8.300 nan 0.000 0.463 90 S N 1.709 117.251 115.700 -0.264 0.000 2.503 90 S HA 0.772 5.242 4.470 -0.000 0.000 0.301 90 S C -1.584 172.783 174.600 -0.389 0.000 1.087 90 S CA -0.632 57.457 58.200 -0.185 0.000 1.042 90 S CB 1.313 64.475 63.200 -0.062 0.000 1.043 90 S HN 0.460 nan 8.310 nan 0.000 0.489 91 Y N 0.532 120.760 120.300 -0.120 0.000 2.545 91 Y HA 0.701 5.251 4.550 -0.000 0.000 0.348 91 Y C -0.267 175.574 175.900 -0.099 0.000 1.002 91 Y CA -1.373 56.656 58.100 -0.118 0.000 1.039 91 Y CB 1.563 39.809 38.460 -0.357 0.000 1.271 91 Y HN 0.652 nan 8.280 nan 0.000 0.467 92 I N 2.501 123.159 120.570 0.146 0.000 2.499 92 I HA 0.424 4.594 4.170 -0.000 0.000 0.288 92 I C -1.230 174.840 176.117 -0.079 0.000 1.048 92 I CA -1.065 60.177 61.300 -0.096 0.000 1.062 92 I CB 2.038 39.884 38.000 -0.257 0.000 1.238 92 I HN 0.256 nan 8.210 nan 0.000 0.426 93 V N 6.483 126.315 119.914 -0.138 0.000 2.383 93 V HA 0.405 4.525 4.120 -0.000 0.000 0.275 93 V C -0.517 175.450 176.094 -0.212 0.000 1.036 93 V CA -0.289 62.031 62.300 0.033 0.000 0.889 93 V CB 0.999 32.919 31.823 0.162 0.000 0.985 93 V HN 0.385 nan 8.190 nan 0.000 0.459 94 F N 3.717 123.722 119.950 0.093 0.000 2.495 94 F HA 0.616 5.143 4.527 -0.000 0.000 0.327 94 F C 0.174 176.026 175.800 0.087 0.000 1.103 94 F CA -0.617 57.392 58.000 0.016 0.000 0.949 94 F CB 1.937 40.867 39.000 -0.118 0.000 1.142 94 F HN 0.305 nan 8.300 nan 0.000 0.457 95 K N 2.764 123.314 120.400 0.251 0.000 2.545 95 K HA 0.278 4.598 4.320 -0.000 0.000 0.252 95 K C -0.497 176.186 176.600 0.138 0.000 0.948 95 K CA -0.372 56.019 56.287 0.172 0.000 0.827 95 K CB 0.917 33.473 32.500 0.093 0.000 1.128 95 K HN 0.773 nan 8.250 nan 0.000 0.429 96 E N 3.316 123.580 120.200 0.106 0.000 2.360 96 E HA -0.275 4.075 4.350 -0.000 0.000 0.238 96 E C -0.927 175.713 176.600 0.067 0.000 1.186 96 E CA 0.940 57.381 56.400 0.068 0.000 0.719 96 E CB -0.963 28.775 29.700 0.063 0.000 1.236 96 E HN 0.894 nan 8.360 nan 0.000 0.386 97 D N -1.777 118.666 120.400 0.070 0.000 3.041 97 D HA -0.215 4.425 4.640 -0.000 0.000 0.220 97 D C -0.119 176.297 176.300 0.194 0.000 1.157 97 D CA 1.443 55.451 54.000 0.013 0.000 0.876 97 D CB -0.930 39.836 40.800 -0.057 0.000 1.107 97 D HN 0.433 nan 8.370 nan 0.000 0.422 98 I N 0.462 121.208 120.570 0.294 0.000 2.433 98 I HA 0.436 4.606 4.170 -0.000 0.000 0.292 98 I C 0.659 176.894 176.117 0.197 0.000 1.001 98 I CA -0.926 60.522 61.300 0.246 0.000 1.119 98 I CB 1.875 39.944 38.000 0.115 0.000 1.289 98 I HN -0.042 nan 8.210 nan 0.000 0.438 99 A N 5.779 128.618 122.820 0.033 0.000 2.444 99 A HA 0.301 4.621 4.320 -0.000 0.000 0.287 99 A C 0.907 178.386 177.584 -0.175 0.000 1.195 99 A CA -0.240 51.600 52.037 -0.327 0.000 0.858 99 A CB -0.033 18.773 19.000 -0.323 0.000 1.117 99 A HN 0.744 nan 8.150 nan 0.000 0.521 100 V N -0.169 119.645 119.914 -0.167 0.000 3.660 100 V HA 0.640 4.760 4.120 -0.000 0.000 0.276 100 V C 0.552 176.564 176.094 -0.136 0.000 1.317 100 V CA 0.719 62.955 62.300 -0.107 0.000 1.097 100 V CB -1.109 30.671 31.823 -0.072 0.000 0.863 100 V HN 1.781 nan 8.190 nan 0.000 0.438 101 A N 0.757 123.467 122.820 -0.184 0.000 2.581 101 A HA 0.695 5.015 4.320 -0.000 0.000 0.294 101 A C -0.977 176.480 177.584 -0.212 0.000 1.035 101 A CA -0.421 51.468 52.037 -0.247 0.000 0.684 101 A CB 1.235 20.041 19.000 -0.324 0.000 1.282 101 A HN 0.666 nan 8.150 nan 0.000 0.417 102 K N 0.499 120.760 120.400 -0.233 0.000 2.477 102 K HA 0.964 5.284 4.320 -0.000 0.000 0.255 102 K C -0.476 176.022 176.600 -0.170 0.000 0.952 102 K CA -0.070 56.127 56.287 -0.150 0.000 0.826 102 K CB 2.379 34.821 32.500 -0.096 0.000 1.331 102 K HN 2.130 nan 8.250 nan 0.000 0.437 103 A N 1.325 124.071 122.820 -0.123 0.000 2.515 103 A HA 0.673 4.993 4.320 -0.000 0.000 0.299 103 A C -1.894 175.748 177.584 0.096 0.000 1.179 103 A CA -0.753 51.210 52.037 -0.124 0.000 0.656 103 A CB 1.322 19.954 19.000 -0.615 0.000 1.306 103 A HN 1.070 nan 8.150 nan 0.000 0.459 104 N N -0.901 117.903 118.700 0.173 0.000 2.935 104 N HA 0.560 5.300 4.740 -0.000 0.000 0.248 104 N C -1.369 174.309 175.510 0.280 0.000 1.276 104 N CA 0.103 53.320 53.050 0.278 0.000 0.906 104 N CB 1.876 40.449 38.487 0.144 0.000 1.564 104 N HN 1.120 nan 8.380 nan 0.000 0.500 105 T N -2.202 112.552 114.554 0.333 0.000 2.903 105 T HA 0.570 4.920 4.350 -0.000 0.000 0.299 105 T C -0.955 173.714 174.700 -0.052 0.000 1.093 105 T CA -0.812 61.374 62.100 0.143 0.000 1.002 105 T CB 2.791 71.813 68.868 0.258 0.000 1.127 105 T HN 0.669 nan 8.240 nan 0.000 0.488 106 K N 1.247 121.447 120.400 -0.333 0.000 2.397 106 K HA 0.493 4.813 4.320 -0.000 0.000 0.253 106 K C -1.069 175.147 176.600 -0.639 0.000 0.932 106 K CA -0.767 55.312 56.287 -0.346 0.000 0.795 106 K CB 1.103 33.488 32.500 -0.191 0.000 1.159 106 K HN 0.852 nan 8.250 nan 0.000 0.424 107 H N 0.940 119.711 119.070 -0.499 0.000 2.797 107 H HA 0.484 5.040 4.556 -0.000 0.000 0.372 107 H C -0.449 174.603 175.328 -0.460 0.000 1.168 107 H CA -0.977 54.736 56.048 -0.559 0.000 1.163 107 H CB 1.814 31.017 29.762 -0.931 0.000 1.778 107 H HN 0.824 nan 8.280 nan 0.000 0.551 108 C N 0.643 119.910 119.300 -0.055 0.000 3.108 108 C HA 0.810 5.270 4.460 -0.000 0.000 0.321 108 C C -0.421 174.680 174.990 0.186 0.000 1.357 108 C CA -0.939 58.132 59.018 0.089 0.000 1.562 108 C CB 1.141 28.924 27.740 0.072 0.000 2.003 108 C HN 0.740 nan 8.230 nan 0.000 0.460 109 M N 1.566 121.307 119.600 0.236 0.000 2.464 109 M HA 0.655 5.135 4.480 -0.000 0.000 0.308 109 M C -1.184 175.220 176.300 0.173 0.000 1.127 109 M CA -0.498 54.939 55.300 0.228 0.000 0.913 109 M CB 2.246 35.000 32.600 0.257 0.000 1.689 109 M HN 0.600 nan 8.290 nan 0.000 0.445 110 V N 2.455 122.458 119.914 0.147 0.000 2.604 110 V HA 0.615 4.735 4.120 -0.000 0.000 0.305 110 V C -0.520 175.636 176.094 0.103 0.000 1.043 110 V CA -0.583 61.784 62.300 0.111 0.000 0.888 110 V CB 2.241 34.117 31.823 0.089 0.000 0.995 110 V HN 0.859 nan 8.190 nan 0.000 0.429 116 V N 2.090 122.111 119.914 0.178 0.000 3.113 116 V HA 0.732 4.852 4.120 -0.000 0.000 0.316 116 V C 0.269 176.644 176.094 0.468 0.000 1.125 116 V CA -0.726 61.738 62.300 0.275 0.000 1.026 116 V CB 1.892 33.822 31.823 0.177 0.000 1.080 116 V HN 0.746 nan 8.190 nan 0.000 0.444 117 S N 0.567 116.496 115.700 0.381 0.000 2.572 117 S HA 0.451 4.921 4.470 -0.000 0.000 0.279 117 S C 0.066 174.684 174.600 0.029 0.000 1.341 117 S CA -0.429 57.772 58.200 0.003 0.000 1.043 117 S CB -0.257 62.866 63.200 -0.128 0.000 0.887 117 S HN 0.587 nan 8.310 nan 0.000 0.516 118 I N 6.644 127.188 120.570 -0.043 0.000 2.505 118 I HA 0.144 4.314 4.170 -0.000 0.000 0.287 118 I C -1.511 174.597 176.117 -0.014 0.000 1.104 118 I CA -1.602 59.708 61.300 0.016 0.000 1.387 118 I CB 0.305 38.303 38.000 -0.002 0.000 1.404 118 I HN 0.516 nan 8.210 nan 0.000 0.528 119 P HA -0.000 nan 4.420 nan 0.000 0.267 119 P C 0.601 177.911 177.300 0.017 0.000 1.201 119 P CA -0.025 63.093 63.100 0.029 0.000 0.775 119 P CB 0.594 32.335 31.700 0.068 0.000 0.854 120 K N 3.058 123.465 120.400 0.012 0.000 2.020 120 K HA -0.208 4.112 4.320 -0.000 0.000 0.212 120 K C 1.818 178.432 176.600 0.023 0.000 1.050 120 K CA 2.324 58.614 56.287 0.004 0.000 0.929 120 K CB -1.612 30.886 32.500 -0.002 0.000 0.714 120 K HN 0.762 nan 8.250 nan 0.000 0.443 121 E N 0.775 121.007 120.200 0.053 0.000 2.204 121 E HA -0.099 4.251 4.350 -0.000 0.000 0.195 121 E C 2.037 178.754 176.600 0.195 0.000 0.990 121 E CA 1.465 57.916 56.400 0.085 0.000 0.821 121 E CB -0.876 28.849 29.700 0.042 0.000 0.750 121 E HN 0.351 nan 8.360 nan 0.000 0.477 122 V N 1.147 121.167 119.914 0.176 0.000 2.407 122 V HA -0.170 3.950 4.120 -0.000 0.000 0.245 122 V C 2.440 178.515 176.094 -0.031 0.000 1.041 122 V CA 1.037 63.382 62.300 0.074 0.000 1.040 122 V CB -0.517 31.277 31.823 -0.048 0.000 0.671 122 V HN 0.115 nan 8.190 nan 0.000 0.455 123 L N 1.299 122.500 121.223 -0.036 0.000 2.043 123 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 123 L C 2.764 179.615 176.870 -0.032 0.000 1.075 123 L CA 2.735 57.539 54.840 -0.060 0.000 0.752 123 L CB -0.986 41.046 42.059 -0.044 0.000 0.891 123 L HN 0.514 nan 8.230 nan 0.000 0.432 124 E N -1.117 119.082 120.200 -0.001 0.000 2.153 124 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 124 E C 2.005 178.608 176.600 0.005 0.000 0.988 124 E CA 1.906 58.308 56.400 0.004 0.000 0.811 124 E CB -1.187 28.518 29.700 0.009 0.000 0.746 124 E HN 0.562 nan 8.360 nan 0.000 0.466 125 V N -2.575 117.349 119.914 0.016 0.000 3.650 125 V HA 0.292 4.412 4.120 -0.000 0.000 0.271 125 V C 2.273 178.342 176.094 -0.042 0.000 1.281 125 V CA 0.596 62.883 62.300 -0.020 0.000 1.120 125 V CB -0.049 31.790 31.823 0.027 0.000 0.856 125 V HN 0.428 nan 8.190 nan 0.000 0.443 126 L N 0.392 121.605 121.223 -0.017 0.000 2.249 126 L HA 0.245 4.585 4.340 -0.000 0.000 0.207 126 L C 2.142 179.081 176.870 0.114 0.000 1.090 126 L CA 0.777 55.647 54.840 0.050 0.000 0.802 126 L CB -0.744 41.216 42.059 -0.166 0.000 0.947 126 L HN 0.460 nan 8.230 nan 0.000 0.453 127 K N 0.000 120.429 120.400 0.048 0.000 2.780 127 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 127 K CA 0.000 56.320 56.287 0.054 0.000 0.838 127 K CB 0.000 32.516 32.500 0.027 0.000 1.064 127 K HN 0.000 nan 8.250 nan 0.000 0.543