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 1azc_1_B DATA FIRST_RESID 1 DATA SEQUENCE AQcEATIESN DAMQYNLKEM VVDKScKQFT VHLKHVGKMA KVAMGHNWVL DATA SEQUENCE TKEADKQGVA TDGMNAGLAQ DYVKAGDTRV IAHTKVIGGG ESDSVTFDVS DATA SEQUENCE KLTPGEAYAY FCSFPGHWAM MKGTLKLSN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.597 177.584 0.021 0.000 1.274 1 A CA 0.000 52.048 52.037 0.019 0.000 0.836 1 A CB 0.000 19.006 19.000 0.011 0.000 0.831 2 Q N -0.220 119.590 119.800 0.017 0.000 2.394 2 Q HA 0.338 4.681 4.340 0.005 0.000 0.248 2 Q C -0.715 175.308 176.000 0.039 0.000 0.992 2 Q CA 0.037 55.839 55.803 -0.001 0.000 0.888 2 Q CB 0.868 29.588 28.738 -0.030 0.000 1.257 2 Q HN 0.643 nan 8.270 nan 0.000 0.462 3 c N 3.024 121.612 118.600 -0.020 0.000 2.361 3 c HA 0.355 4.928 4.570 0.005 0.000 0.336 3 c C -0.078 173.677 174.090 -0.557 0.000 1.406 3 c CA -0.245 56.096 56.329 0.019 0.000 1.763 3 c CB -1.203 41.311 42.510 0.008 0.000 2.761 3 c HN 0.646 nan 8.230 nan 0.000 0.566 4 E N 0.276 120.110 120.200 -0.610 0.000 2.390 4 E HA 0.736 5.089 4.350 0.005 0.000 0.277 4 E C -1.090 175.180 176.600 -0.551 0.000 0.939 4 E CA -0.381 55.502 56.400 -0.862 0.000 0.769 4 E CB 2.434 31.899 29.700 -0.392 0.000 1.251 4 E HN 0.368 nan 8.360 nan 0.000 0.450 5 A N 1.040 123.537 122.820 -0.538 0.000 2.574 5 A HA 0.668 4.991 4.320 0.005 0.000 0.297 5 A C -1.091 176.384 177.584 -0.181 0.000 1.062 5 A CA -0.602 51.324 52.037 -0.186 0.000 0.686 5 A CB 2.018 21.029 19.000 0.020 0.000 1.285 5 A HN 0.368 nan 8.150 nan 0.000 0.403 6 T N 1.945 116.458 114.554 -0.067 0.000 2.797 6 T HA 0.622 4.975 4.350 0.005 0.000 0.279 6 T C -0.512 174.138 174.700 -0.082 0.000 0.991 6 T CA -0.081 61.995 62.100 -0.041 0.000 0.979 6 T CB 0.866 69.736 68.868 0.004 0.000 0.943 6 T HN 0.638 nan 8.240 nan 0.000 0.444 7 I N 2.278 122.776 120.570 -0.120 0.000 2.545 7 I HA 0.469 4.642 4.170 0.005 0.000 0.292 7 I C -0.728 175.392 176.117 0.006 0.000 1.040 7 I CA -0.751 60.489 61.300 -0.100 0.000 1.068 7 I CB 1.757 39.592 38.000 -0.277 0.000 1.251 7 I HN 0.586 nan 8.210 nan 0.000 0.424 8 E N 5.036 125.279 120.200 0.071 0.000 2.214 8 E HA 0.478 4.831 4.350 0.005 0.000 0.274 8 E C -1.027 175.667 176.600 0.156 0.000 0.977 8 E CA -0.720 55.741 56.400 0.102 0.000 0.827 8 E CB 1.907 31.650 29.700 0.071 0.000 1.130 8 E HN 0.630 nan 8.360 nan 0.000 0.394 9 S N 1.856 117.601 115.700 0.076 0.000 2.542 9 S HA 0.623 5.096 4.470 0.005 0.000 0.293 9 S C -0.541 173.943 174.600 -0.194 0.000 1.089 9 S CA -1.030 57.096 58.200 -0.124 0.000 0.961 9 S CB 1.522 64.537 63.200 -0.308 0.000 1.062 9 S HN 0.648 nan 8.310 nan 0.000 0.483 10 N N -0.300 118.258 118.700 -0.238 0.000 3.343 10 N HA 0.411 5.154 4.740 0.005 0.000 0.330 10 N C -0.723 174.813 175.510 0.043 0.000 1.560 10 N CA -0.836 52.178 53.050 -0.060 0.000 0.752 10 N CB -0.326 38.161 38.487 0.001 0.000 1.863 10 N HN 0.377 nan 8.380 nan 0.000 0.636 11 D N -0.714 119.755 120.400 0.114 0.000 2.363 11 D HA 0.126 4.769 4.640 0.005 0.000 0.220 11 D C 0.738 177.051 176.300 0.021 0.000 0.994 11 D CA 0.734 54.797 54.000 0.105 0.000 0.890 11 D CB -0.180 40.678 40.800 0.097 0.000 0.906 11 D HN 0.641 nan 8.370 nan 0.000 0.530 12 A N -0.292 122.517 122.820 -0.017 0.000 2.345 12 A HA 0.264 4.587 4.320 0.005 0.000 0.225 12 A C 1.002 178.519 177.584 -0.112 0.000 1.243 12 A CA -0.196 51.810 52.037 -0.052 0.000 0.875 12 A CB -0.347 18.629 19.000 -0.039 0.000 0.929 12 A HN 0.133 nan 8.150 nan 0.000 0.502 13 M N -0.710 118.798 119.600 -0.154 0.000 2.347 13 M HA -0.198 4.285 4.480 0.005 0.000 0.198 13 M C -0.654 175.450 176.300 -0.326 0.000 0.549 13 M CA 0.807 55.926 55.300 -0.303 0.000 0.481 13 M CB -1.352 31.061 32.600 -0.311 0.000 1.393 13 M HN 0.659 nan 8.290 nan 0.000 0.905 14 Q N -0.923 118.687 119.800 -0.317 0.000 2.456 14 Q HA 0.664 5.007 4.340 0.005 0.000 0.283 14 Q C -1.341 174.524 176.000 -0.224 0.000 1.084 14 Q CA -0.972 54.698 55.803 -0.222 0.000 0.801 14 Q CB 1.991 30.678 28.738 -0.084 0.000 1.434 14 Q HN 0.243 nan 8.270 nan 0.000 0.419 15 Y N 1.179 121.458 120.300 -0.035 0.000 2.496 15 Y HA 0.177 4.732 4.550 0.009 0.000 0.331 15 Y C 1.062 176.989 175.900 0.044 0.000 1.140 15 Y CA -0.995 57.119 58.100 0.024 0.000 1.166 15 Y CB 0.977 39.538 38.460 0.169 0.000 1.249 15 Y HN 0.716 nan 8.280 nan 0.000 0.479 16 N N 0.833 119.679 118.700 0.243 0.000 2.336 16 N HA 0.060 4.803 4.740 0.005 0.000 0.189 16 N C -0.802 174.796 175.510 0.148 0.000 1.113 16 N CA 0.521 53.658 53.050 0.145 0.000 0.858 16 N CB 0.266 38.809 38.487 0.095 0.000 0.970 16 N HN 0.468 nan 8.380 nan 0.000 0.471 17 L N 0.180 121.521 121.223 0.197 0.000 2.385 17 L HA 0.394 4.737 4.340 0.005 0.000 0.273 17 L C 0.439 177.484 176.870 0.291 0.000 0.990 17 L CA -0.672 54.282 54.840 0.190 0.000 0.821 17 L CB 2.358 44.501 42.059 0.140 0.000 1.279 17 L HN -0.252 nan 8.230 nan 0.000 0.412 18 K N 0.496 121.031 120.400 0.224 0.000 2.323 18 K HA 0.229 4.552 4.320 0.005 0.000 0.197 18 K C 0.043 176.761 176.600 0.197 0.000 1.043 18 K CA 0.575 56.978 56.287 0.194 0.000 0.997 18 K CB 0.476 33.046 32.500 0.116 0.000 0.807 18 K HN 0.397 nan 8.250 nan 0.000 0.497 19 E N -0.132 120.214 120.200 0.244 0.000 2.356 19 E HA 0.394 4.747 4.350 0.005 0.000 0.275 19 E C -1.203 175.566 176.600 0.281 0.000 0.904 19 E CA -0.465 56.083 56.400 0.248 0.000 0.757 19 E CB 1.716 31.501 29.700 0.141 0.000 1.232 19 E HN -0.064 nan 8.360 nan 0.000 0.442 20 M N 2.188 121.976 119.600 0.314 0.000 2.393 20 M HA 0.445 4.928 4.480 0.005 0.000 0.299 20 M C -1.038 175.334 176.300 0.121 0.000 1.103 20 M CA -1.030 54.393 55.300 0.205 0.000 0.910 20 M CB 2.342 35.061 32.600 0.199 0.000 1.659 20 M HN 0.099 nan 8.290 nan 0.000 0.445 21 V N 3.093 123.037 119.914 0.050 0.000 2.495 21 V HA 0.514 4.637 4.120 0.005 0.000 0.298 21 V C -0.494 175.505 176.094 -0.158 0.000 1.031 21 V CA -0.816 61.473 62.300 -0.019 0.000 0.871 21 V CB 2.246 34.079 31.823 0.017 0.000 0.988 21 V HN 0.648 nan 8.190 nan 0.000 0.432 22 V N 3.363 123.112 119.914 -0.275 0.000 2.370 22 V HA 0.276 4.399 4.120 0.005 0.000 0.279 22 V C 0.013 175.988 176.094 -0.198 0.000 1.029 22 V CA -0.557 61.430 62.300 -0.522 0.000 0.870 22 V CB 1.574 32.984 31.823 -0.688 0.000 0.984 22 V HN 0.983 nan 8.190 nan 0.000 0.451 23 D N 3.314 123.656 120.400 -0.097 0.000 2.424 23 D HA 0.108 4.751 4.640 0.005 0.000 0.244 23 D C 1.115 177.402 176.300 -0.022 0.000 1.134 23 D CA 0.061 54.049 54.000 -0.020 0.000 0.881 23 D CB 0.917 41.733 40.800 0.028 0.000 1.191 23 D HN 0.473 nan 8.370 nan 0.000 0.445 24 K N 0.878 121.272 120.400 -0.011 0.000 2.360 24 K HA -0.105 4.218 4.320 0.005 0.000 0.201 24 K C 1.724 178.326 176.600 0.002 0.000 1.046 24 K CA 0.935 57.220 56.287 -0.004 0.000 0.945 24 K CB 0.051 32.553 32.500 0.003 0.000 0.750 24 K HN 0.455 nan 8.250 nan 0.000 0.464 25 S N -0.317 115.387 115.700 0.007 0.000 2.555 25 S HA -0.021 4.452 4.470 0.005 0.000 0.230 25 S C 0.731 175.337 174.600 0.010 0.000 0.978 25 S CA -0.231 57.974 58.200 0.009 0.000 0.934 25 S CB -0.502 62.705 63.200 0.011 0.000 0.766 25 S HN 0.120 nan 8.310 nan 0.000 0.533 26 c N 2.033 120.641 118.600 0.013 0.000 2.388 26 c HA 0.512 5.085 4.570 0.005 0.000 0.362 26 c C 1.599 175.689 174.090 -0.000 0.000 1.266 26 c CA -0.779 55.561 56.329 0.018 0.000 2.028 26 c CB 1.061 43.610 42.510 0.066 0.000 2.440 26 c HN 0.654 nan 8.230 nan 0.000 0.547 27 K N 1.036 121.431 120.400 -0.009 0.000 2.166 27 K HA 0.077 4.400 4.320 0.005 0.000 0.201 27 K C 0.580 177.161 176.600 -0.032 0.000 1.052 27 K CA 1.097 57.376 56.287 -0.014 0.000 0.969 27 K CB 0.215 32.707 32.500 -0.013 0.000 0.761 27 K HN 0.774 nan 8.250 nan 0.000 0.459 28 Q N -0.799 118.968 119.800 -0.055 0.000 2.458 28 Q HA 0.356 4.699 4.340 0.005 0.000 0.282 28 Q C -1.734 174.184 176.000 -0.137 0.000 1.106 28 Q CA -0.962 54.768 55.803 -0.122 0.000 0.814 28 Q CB 2.201 30.864 28.738 -0.124 0.000 1.425 28 Q HN 0.035 nan 8.270 nan 0.000 0.437 29 F N 0.003 119.603 119.950 -0.584 0.000 2.591 29 F HA 0.470 5.000 4.527 0.004 0.000 0.309 29 F C -1.130 174.273 175.800 -0.663 0.000 1.098 29 F CA -0.230 57.398 58.000 -0.621 0.000 0.937 29 F CB 2.247 40.793 39.000 -0.756 0.000 1.250 29 F HN 0.332 nan 8.300 nan 0.000 0.447 30 T N 4.808 118.712 114.554 -1.083 0.000 2.829 30 T HA 0.632 4.985 4.350 0.005 0.000 0.280 30 T C -1.172 172.900 174.700 -1.047 0.000 0.999 30 T CA -0.589 61.003 62.100 -0.846 0.000 0.983 30 T CB 1.677 70.133 68.868 -0.686 0.000 0.968 30 T HN 0.342 nan 8.240 nan 0.000 0.446 31 V N 4.458 123.909 119.914 -0.771 0.000 2.417 31 V HA 0.361 4.484 4.120 0.005 0.000 0.291 31 V C -0.518 175.139 176.094 -0.728 0.000 1.024 31 V CA -0.910 60.904 62.300 -0.810 0.000 0.861 31 V CB 1.170 32.339 31.823 -1.090 0.000 0.985 31 V HN 0.838 nan 8.190 nan 0.000 0.436 32 H N 4.946 123.789 119.070 -0.378 0.000 2.541 32 H HA 0.449 5.008 4.556 0.004 0.000 0.316 32 H C -0.550 174.641 175.328 -0.228 0.000 1.043 32 H CA -0.602 55.298 56.048 -0.246 0.000 1.232 32 H CB 1.995 31.644 29.762 -0.188 0.000 1.406 32 H HN 0.455 nan 8.280 nan 0.000 0.469 33 L N 3.840 125.033 121.223 -0.051 0.000 2.289 33 L HA 0.338 4.681 4.340 0.005 0.000 0.285 33 L C -0.396 176.520 176.870 0.077 0.000 1.049 33 L CA -0.265 54.572 54.840 -0.006 0.000 0.804 33 L CB 0.628 42.723 42.059 0.060 0.000 1.195 33 L HN 0.401 nan 8.230 nan 0.000 0.428 34 K N 3.596 124.051 120.400 0.092 0.000 2.324 34 K HA 0.345 4.668 4.320 0.005 0.000 0.253 34 K C -1.338 175.373 176.600 0.185 0.000 0.932 34 K CA -0.904 55.453 56.287 0.117 0.000 0.799 34 K CB 1.677 34.221 32.500 0.073 0.000 1.154 34 K HN 0.534 nan 8.250 nan 0.000 0.425 35 H N 3.042 122.177 119.070 0.108 0.000 2.661 35 H HA 0.149 4.704 4.556 -0.002 0.000 0.290 35 H C 0.263 175.642 175.328 0.085 0.000 1.082 35 H CA -0.565 55.565 56.048 0.136 0.000 1.234 35 H CB 0.646 30.490 29.762 0.137 0.000 1.387 35 H HN 0.450 nan 8.280 nan 0.000 0.476 36 V N 2.738 122.860 119.914 0.346 0.000 3.633 36 V HA 0.435 4.558 4.120 0.005 0.000 0.283 36 V C 1.126 177.354 176.094 0.224 0.000 1.305 36 V CA 0.339 62.766 62.300 0.212 0.000 1.153 36 V CB -0.155 31.738 31.823 0.117 0.000 0.950 36 V HN 0.575 nan 8.190 nan 0.000 0.432 37 G N 1.377 110.431 108.800 0.423 0.000 2.508 37 G HA2 0.409 4.372 3.960 0.005 0.000 0.278 37 G HA3 0.409 4.372 3.960 0.005 0.000 0.278 37 G C 0.484 175.425 174.900 0.069 0.000 1.389 37 G CA -0.057 45.194 45.100 0.252 0.000 1.050 37 G HN 0.558 nan 8.290 nan 0.000 0.522 38 K N -1.440 118.975 120.400 0.026 0.000 2.506 38 K HA 0.306 4.629 4.320 0.005 0.000 0.204 38 K C 0.276 176.831 176.600 -0.075 0.000 1.045 38 K CA -0.281 55.980 56.287 -0.044 0.000 1.074 38 K CB 0.356 32.846 32.500 -0.016 0.000 0.842 38 K HN 0.313 nan 8.250 nan 0.000 0.514 39 M N 1.920 121.468 119.600 -0.087 0.000 2.274 39 M HA 0.360 4.843 4.480 0.005 0.000 0.344 39 M C 0.154 176.350 176.300 -0.175 0.000 1.161 39 M CA -0.559 54.689 55.300 -0.086 0.000 1.126 39 M CB 1.601 34.184 32.600 -0.029 0.000 1.522 39 M HN 0.206 nan 8.290 nan 0.000 0.461 40 A N 2.244 125.001 122.820 -0.105 0.000 2.351 40 A HA 0.185 4.508 4.320 0.005 0.000 0.257 40 A C 1.104 178.636 177.584 -0.086 0.000 1.087 40 A CA -0.452 51.531 52.037 -0.090 0.000 0.798 40 A CB 0.302 19.282 19.000 -0.033 0.000 1.033 40 A HN 1.001 nan 8.150 nan 0.000 0.488 41 K N 1.010 121.380 120.400 -0.051 0.000 2.209 41 K HA -0.138 4.185 4.320 0.005 0.000 0.204 41 K C 1.205 177.866 176.600 0.101 0.000 1.048 41 K CA 1.955 58.239 56.287 -0.004 0.000 0.940 41 K CB -0.857 31.683 32.500 0.066 0.000 0.729 41 K HN 0.667 nan 8.250 nan 0.000 0.451 42 V N -2.034 117.955 119.914 0.125 0.000 2.913 42 V HA 0.041 4.164 4.120 0.005 0.000 0.260 42 V C 2.132 178.372 176.094 0.243 0.000 1.098 42 V CA 1.318 63.752 62.300 0.223 0.000 1.121 42 V CB -0.403 31.504 31.823 0.139 0.000 0.714 42 V HN 0.396 nan 8.190 nan 0.000 0.487 43 A N -0.551 122.322 122.820 0.087 0.000 2.108 43 A HA 0.580 4.903 4.320 0.005 0.000 0.206 43 A C 1.613 179.146 177.584 -0.084 0.000 1.212 43 A CA 0.901 52.979 52.037 0.069 0.000 0.843 43 A CB 0.205 19.223 19.000 0.030 0.000 0.902 43 A HN 0.584 nan 8.150 nan 0.000 0.477 44 M N 0.130 119.565 119.600 -0.276 0.000 4.145 44 M HA 0.388 4.871 4.480 0.005 0.000 0.493 44 M C 0.087 175.975 176.300 -0.686 0.000 1.957 44 M CA -0.226 54.818 55.300 -0.427 0.000 0.584 44 M CB 0.381 32.890 32.600 -0.151 0.000 1.446 44 M HN 0.167 nan 8.290 nan 0.000 0.557 45 G N 0.494 108.661 108.800 -1.056 0.000 2.527 45 G HA2 0.492 4.455 3.960 0.005 0.000 0.248 45 G HA3 0.492 4.455 3.960 0.005 0.000 0.248 45 G C -0.949 173.591 174.900 -0.599 0.000 1.231 45 G CA -0.118 44.647 45.100 -0.558 0.000 0.838 45 G HN 0.613 nan 8.290 nan 0.000 0.570 46 H N 0.209 119.359 119.070 0.133 0.000 2.768 46 H HA 0.409 4.966 4.556 0.001 0.000 0.371 46 H C -0.076 175.418 175.328 0.277 0.000 1.151 46 H CA -0.776 55.384 56.048 0.188 0.000 1.165 46 H CB 2.415 32.212 29.762 0.059 0.000 1.722 46 H HN 0.700 nan 8.280 nan 0.000 0.543 47 N N 0.280 119.258 118.700 0.464 0.000 3.038 47 N HA 0.273 5.016 4.740 0.005 0.000 0.307 47 N C -1.581 174.224 175.510 0.492 0.000 1.441 47 N CA -0.954 52.346 53.050 0.417 0.000 0.772 47 N CB 1.795 40.498 38.487 0.360 0.000 1.651 47 N HN 0.637 nan 8.380 nan 0.000 0.593 48 W N 0.453 121.875 121.300 0.203 0.000 2.830 48 W HA 0.686 5.348 4.660 0.002 0.000 0.335 48 W C -2.052 174.473 176.519 0.009 0.000 1.043 48 W CA -0.490 56.933 57.345 0.129 0.000 1.239 48 W CB 1.254 30.739 29.460 0.041 0.000 1.378 48 W HN 0.364 nan 8.180 nan 0.000 0.456 49 V N 7.288 126.880 119.914 -0.538 0.000 2.656 49 V HA 0.519 4.642 4.120 0.005 0.000 0.307 49 V C -1.134 174.395 176.094 -0.941 0.000 1.051 49 V CA -1.012 60.903 62.300 -0.642 0.000 0.893 49 V CB 1.594 32.926 31.823 -0.819 0.000 0.999 49 V HN 0.429 nan 8.190 nan 0.000 0.426 50 L N 5.054 125.900 121.223 -0.629 0.000 2.333 50 L HA 0.928 5.271 4.340 0.005 0.000 0.280 50 L C 0.064 176.839 176.870 -0.159 0.000 1.004 50 L CA 0.523 55.069 54.840 -0.491 0.000 0.820 50 L CB 1.888 43.553 42.059 -0.656 0.000 1.247 50 L HN 0.992 nan 8.230 nan 0.000 0.416 51 T N 0.726 115.305 114.554 0.042 0.000 2.812 51 T HA 0.553 4.906 4.350 0.005 0.000 0.294 51 T C -0.444 174.385 174.700 0.215 0.000 1.159 51 T CA -1.069 61.111 62.100 0.133 0.000 1.008 51 T CB 1.033 70.013 68.868 0.186 0.000 1.289 51 T HN 0.508 nan 8.240 nan 0.000 0.514 52 K N 0.874 121.373 120.400 0.164 0.000 2.295 52 K HA 0.222 4.545 4.320 0.005 0.000 0.270 52 K C 1.159 177.744 176.600 -0.026 0.000 1.011 52 K CA -0.385 55.928 56.287 0.043 0.000 0.953 52 K CB 0.696 33.179 32.500 -0.029 0.000 0.956 52 K HN 0.760 nan 8.250 nan 0.000 0.477 53 E N 2.206 122.344 120.200 -0.102 0.000 2.147 53 E HA -0.251 4.102 4.350 0.005 0.000 0.199 53 E C 1.419 177.948 176.600 -0.119 0.000 1.005 53 E CA 2.121 58.459 56.400 -0.103 0.000 0.810 53 E CB -0.089 29.536 29.700 -0.125 0.000 0.736 53 E HN 0.672 nan 8.360 nan 0.000 0.460 54 A N 0.023 122.777 122.820 -0.110 0.000 2.119 54 A HA -0.056 4.267 4.320 0.005 0.000 0.216 54 A C 1.307 178.819 177.584 -0.121 0.000 1.152 54 A CA 1.235 53.206 52.037 -0.111 0.000 0.708 54 A CB -0.076 18.869 19.000 -0.090 0.000 0.805 54 A HN 0.135 nan 8.150 nan 0.000 0.460 55 D N -0.432 119.909 120.400 -0.099 0.000 2.340 55 D HA 0.001 4.644 4.640 0.005 0.000 0.220 55 D C 1.588 177.788 176.300 -0.166 0.000 1.039 55 D CA 0.375 54.317 54.000 -0.096 0.000 0.866 55 D CB 0.046 40.828 40.800 -0.029 0.000 0.913 55 D HN 0.599 nan 8.370 nan 0.000 0.523 56 K N 0.989 121.228 120.400 -0.269 0.000 1.977 56 K HA -0.238 4.085 4.320 0.005 0.000 0.218 56 K C 1.887 178.061 176.600 -0.710 0.000 1.051 56 K CA 1.378 57.309 56.287 -0.593 0.000 0.953 56 K CB 0.018 32.112 32.500 -0.678 0.000 0.727 56 K HN -0.003 nan 8.250 nan 0.000 0.445 57 Q N -0.626 118.784 119.800 -0.650 0.000 2.112 57 Q HA -0.157 4.186 4.340 0.005 0.000 0.206 57 Q C 2.114 177.830 176.000 -0.472 0.000 0.987 57 Q CA 1.856 57.225 55.803 -0.723 0.000 0.858 57 Q CB -0.303 28.099 28.738 -0.561 0.000 0.905 57 Q HN 0.640 nan 8.270 nan 0.000 0.420 58 G N -0.473 108.146 108.800 -0.301 0.000 2.402 58 G HA2 -0.188 3.775 3.960 0.005 0.000 0.216 58 G HA3 -0.188 3.775 3.960 0.005 0.000 0.216 58 G C 1.442 176.259 174.900 -0.138 0.000 1.162 58 G CA 0.754 45.744 45.100 -0.184 0.000 0.777 58 G HN 0.246 nan 8.290 nan 0.000 0.539 59 V N 1.439 121.281 119.914 -0.119 0.000 2.358 59 V HA -0.095 4.028 4.120 0.005 0.000 0.246 59 V C 3.309 179.409 176.094 0.009 0.000 1.047 59 V CA 1.981 64.276 62.300 -0.008 0.000 1.035 59 V CB -0.654 31.235 31.823 0.109 0.000 0.658 59 V HN 0.466 nan 8.190 nan 0.000 0.452 60 A N -0.401 122.366 122.820 -0.088 0.000 1.902 60 A HA -0.219 4.104 4.320 0.005 0.000 0.217 60 A C 2.398 179.928 177.584 -0.092 0.000 1.181 60 A CA 2.513 54.504 52.037 -0.076 0.000 0.623 60 A CB -0.951 17.756 19.000 -0.489 0.000 0.818 60 A HN 0.500 nan 8.150 nan 0.000 0.443 61 T N 0.127 114.582 114.554 -0.165 0.000 2.708 61 T HA -0.110 4.243 4.350 0.005 0.000 0.266 61 T C 1.416 176.094 174.700 -0.036 0.000 1.037 61 T CA 1.608 63.653 62.100 -0.092 0.000 1.146 61 T CB -0.381 68.422 68.868 -0.108 0.000 0.865 61 T HN 0.438 nan 8.240 nan 0.000 0.435 62 D N 0.578 120.956 120.400 -0.038 0.000 2.277 62 D HA 0.068 4.711 4.640 0.005 0.000 0.208 62 D C 2.269 178.580 176.300 0.018 0.000 0.962 62 D CA 0.673 54.667 54.000 -0.011 0.000 0.865 62 D CB -0.599 40.190 40.800 -0.018 0.000 0.939 62 D HN 0.459 nan 8.370 nan 0.000 0.510 63 G N 0.782 109.604 108.800 0.037 0.000 2.403 63 G HA2 -0.244 3.719 3.960 0.005 0.000 0.216 63 G HA3 -0.244 3.719 3.960 0.005 0.000 0.216 63 G C 1.580 176.583 174.900 0.172 0.000 1.154 63 G CA 0.655 45.803 45.100 0.080 0.000 0.784 63 G HN 0.227 nan 8.290 nan 0.000 0.538 64 M N 1.189 120.857 119.600 0.113 0.000 2.082 64 M HA -0.116 4.367 4.480 0.005 0.000 0.258 64 M C 1.816 178.210 176.300 0.157 0.000 1.069 64 M CA 1.749 57.099 55.300 0.083 0.000 1.102 64 M CB -0.211 32.378 32.600 -0.017 0.000 1.336 64 M HN 0.106 nan 8.290 nan 0.000 0.404 65 N N 0.661 119.411 118.700 0.082 0.000 2.550 65 N HA 0.018 4.761 4.740 0.005 0.000 0.186 65 N C 1.417 176.954 175.510 0.044 0.000 1.110 65 N CA 1.143 54.227 53.050 0.057 0.000 0.912 65 N CB -0.389 38.111 38.487 0.023 0.000 0.968 65 N HN 0.521 nan 8.380 nan 0.000 0.448 66 A N 0.293 123.142 122.820 0.049 0.000 2.072 66 A HA 0.418 4.741 4.320 0.005 0.000 0.216 66 A C 1.158 178.671 177.584 -0.117 0.000 1.156 66 A CA 0.833 52.855 52.037 -0.025 0.000 0.701 66 A CB -0.410 18.570 19.000 -0.032 0.000 0.816 66 A HN 0.360 nan 8.150 nan 0.000 0.458 67 G N -2.018 106.671 108.800 -0.185 0.000 2.746 67 G HA2 -0.021 3.942 3.960 0.005 0.000 0.685 67 G HA3 -0.021 3.942 3.960 0.005 0.000 0.685 67 G C 0.271 174.503 174.900 -1.114 0.000 1.350 67 G CA -0.156 44.650 45.100 -0.490 0.000 0.837 67 G HN 0.987 nan 8.290 nan 0.000 0.564 68 L N 0.948 121.495 121.223 -1.127 0.000 2.042 68 L HA 0.179 4.522 4.340 0.005 0.000 0.210 68 L C 3.113 179.755 176.870 -0.380 0.000 1.076 68 L CA 3.560 57.898 54.840 -0.837 0.000 0.749 68 L CB -0.937 40.948 42.059 -0.291 0.000 0.893 68 L HN 1.631 nan 8.230 nan 0.000 0.432 69 A N -1.704 120.961 122.820 -0.258 0.000 2.067 69 A HA -0.149 4.174 4.320 0.005 0.000 0.219 69 A C 1.962 179.478 177.584 -0.112 0.000 1.158 69 A CA 1.169 53.129 52.037 -0.129 0.000 0.661 69 A CB -0.383 18.566 19.000 -0.086 0.000 0.801 69 A HN 0.568 nan 8.150 nan 0.000 0.452 70 Q N -0.224 119.472 119.800 -0.174 0.000 2.246 70 Q HA 0.061 4.404 4.340 0.005 0.000 0.202 70 Q C -0.556 175.389 176.000 -0.093 0.000 0.883 70 Q CA 0.270 56.008 55.803 -0.109 0.000 0.952 70 Q CB 0.095 28.765 28.738 -0.113 0.000 1.078 70 Q HN 0.631 nan 8.270 nan 0.000 0.493 71 D N -0.465 119.870 120.400 -0.108 0.000 3.012 71 D HA -0.239 4.404 4.640 0.005 0.000 0.222 71 D C -0.731 175.611 176.300 0.069 0.000 1.167 71 D CA 0.519 54.530 54.000 0.018 0.000 0.854 71 D CB -1.325 39.561 40.800 0.143 0.000 1.107 71 D HN 0.343 nan 8.370 nan 0.000 0.421 72 Y N -3.201 117.087 120.300 -0.020 0.000 3.491 72 Y HA -0.261 4.292 4.550 0.005 0.000 0.215 72 Y C 0.003 175.863 175.900 -0.067 0.000 1.219 72 Y CA 0.641 58.711 58.100 -0.050 0.000 1.485 72 Y CB -1.533 36.897 38.460 -0.050 0.000 1.450 72 Y HN 0.120 nan 8.280 nan 0.000 0.603 73 V N 0.307 120.210 119.914 -0.018 0.000 2.668 73 V HA 0.218 4.341 4.120 0.005 0.000 0.304 73 V C 0.121 176.155 176.094 -0.100 0.000 1.071 73 V CA -1.896 60.332 62.300 -0.121 0.000 0.894 73 V CB 2.087 33.652 31.823 -0.430 0.000 1.008 73 V HN 0.158 nan 8.190 nan 0.000 0.425 74 K N 3.644 124.012 120.400 -0.054 0.000 2.451 74 K HA 0.464 4.787 4.320 0.005 0.000 0.280 74 K C 0.431 177.009 176.600 -0.036 0.000 1.020 74 K CA 0.095 56.362 56.287 -0.034 0.000 1.008 74 K CB 0.811 33.301 32.500 -0.018 0.000 0.917 74 K HN 0.919 nan 8.250 nan 0.000 0.478 75 A N 3.319 126.129 122.820 -0.017 0.000 2.511 75 A HA 0.313 4.636 4.320 0.005 0.000 0.242 75 A C 1.178 178.771 177.584 0.015 0.000 1.069 75 A CA 0.542 52.584 52.037 0.007 0.000 0.763 75 A CB -0.430 18.576 19.000 0.010 0.000 1.001 75 A HN 1.177 nan 8.150 nan 0.000 0.498 76 G N 1.696 110.516 108.800 0.033 0.000 2.212 76 G HA2 -0.250 3.713 3.960 0.005 0.000 0.267 76 G HA3 -0.250 3.713 3.960 0.005 0.000 0.267 76 G C 0.143 175.057 174.900 0.024 0.000 1.002 76 G CA 0.565 45.684 45.100 0.032 0.000 0.729 76 G HN 1.086 nan 8.290 nan 0.000 0.517 77 D N 0.686 121.097 120.400 0.018 0.000 2.412 77 D HA 0.245 4.888 4.640 0.005 0.000 0.257 77 D C 2.066 178.379 176.300 0.023 0.000 1.217 77 D CA 0.805 54.812 54.000 0.012 0.000 0.897 77 D CB 0.608 41.407 40.800 -0.001 0.000 1.132 77 D HN 0.363 nan 8.370 nan 0.000 0.493 78 T N 1.818 116.383 114.554 0.018 0.000 2.962 78 T HA -0.103 4.250 4.350 0.005 0.000 0.270 78 T C 1.625 176.339 174.700 0.023 0.000 1.088 78 T CA 0.724 62.837 62.100 0.022 0.000 1.127 78 T CB 0.030 68.908 68.868 0.017 0.000 0.883 78 T HN 0.372 nan 8.240 nan 0.000 0.493 79 R N 0.543 121.056 120.500 0.020 0.000 2.236 79 R HA 0.208 4.551 4.340 0.005 0.000 0.208 79 R C 0.155 176.475 176.300 0.034 0.000 1.036 79 R CA 0.094 56.209 56.100 0.025 0.000 1.001 79 R CB -0.039 30.270 30.300 0.016 0.000 0.896 79 R HN 0.307 nan 8.270 nan 0.000 0.464 80 V N 1.970 121.902 119.914 0.031 0.000 2.408 80 V HA 0.062 4.185 4.120 0.005 0.000 0.267 80 V C 1.429 177.529 176.094 0.011 0.000 1.047 80 V CA 0.036 62.352 62.300 0.026 0.000 0.937 80 V CB 1.170 33.021 31.823 0.046 0.000 0.999 80 V HN 0.187 nan 8.190 nan 0.000 0.472 81 I N 3.475 124.015 120.570 -0.051 0.000 2.286 81 I HA 0.146 4.319 4.170 0.005 0.000 0.245 81 I C 1.097 177.139 176.117 -0.124 0.000 1.104 81 I CA 1.317 62.546 61.300 -0.118 0.000 1.397 81 I CB 0.105 37.956 38.000 -0.248 0.000 1.072 81 I HN 0.733 nan 8.210 nan 0.000 0.417 82 A N -0.212 122.539 122.820 -0.115 0.000 2.605 82 A HA 0.660 4.983 4.320 0.005 0.000 0.294 82 A C -1.400 176.264 177.584 0.134 0.000 1.062 82 A CA -0.483 51.556 52.037 0.002 0.000 0.682 82 A CB 0.917 19.896 19.000 -0.036 0.000 1.278 82 A HN 0.463 nan 8.150 nan 0.000 0.410 83 H N -1.467 117.682 119.070 0.132 0.000 3.064 83 H HA 0.776 5.335 4.556 0.004 0.000 0.352 83 H C -0.241 175.208 175.328 0.200 0.000 1.260 83 H CA -0.072 56.074 56.048 0.162 0.000 1.160 83 H CB 0.913 30.706 29.762 0.050 0.000 1.879 83 H HN 0.959 nan 8.280 nan 0.000 0.544 84 T N -0.594 114.120 114.554 0.267 0.000 2.880 84 T HA 0.484 4.837 4.350 0.005 0.000 0.279 84 T C 0.161 175.040 174.700 0.298 0.000 0.990 84 T CA -1.107 61.095 62.100 0.171 0.000 0.938 84 T CB 1.145 70.143 68.868 0.217 0.000 1.206 84 T HN 0.649 nan 8.240 nan 0.000 0.573 85 K N -0.267 120.259 120.400 0.209 0.000 2.127 85 K HA 0.577 4.900 4.320 0.005 0.000 0.240 85 K C -0.615 176.138 176.600 0.254 0.000 1.024 85 K CA -0.885 55.541 56.287 0.232 0.000 0.918 85 K CB 0.862 33.454 32.500 0.154 0.000 1.108 85 K HN 0.320 nan 8.250 nan 0.000 0.485 86 V N 3.100 123.160 119.914 0.244 0.000 2.530 86 V HA 0.223 4.346 4.120 0.005 0.000 0.282 86 V C 0.198 176.425 176.094 0.221 0.000 1.048 86 V CA -0.218 62.251 62.300 0.283 0.000 0.997 86 V CB 0.238 32.272 31.823 0.353 0.000 0.987 86 V HN 0.540 nan 8.190 nan 0.000 0.477 87 I N 1.987 122.694 120.570 0.229 0.000 2.892 87 I HA 1.003 5.176 4.170 0.005 0.000 0.306 87 I C 0.317 176.530 176.117 0.161 0.000 1.078 87 I CA -0.716 60.690 61.300 0.177 0.000 1.032 87 I CB 2.277 40.390 38.000 0.187 0.000 1.229 87 I HN 0.592 nan 8.210 nan 0.000 0.435 88 G N 1.157 109.975 108.800 0.031 0.000 2.820 88 G HA2 0.591 4.554 3.960 0.005 0.000 0.291 88 G HA3 0.591 4.554 3.960 0.005 0.000 0.291 88 G C -0.210 174.415 174.900 -0.457 0.000 1.323 88 G CA -0.812 44.179 45.100 -0.182 0.000 1.055 88 G HN 1.013 nan 8.290 nan 0.000 0.520 89 G N -1.729 106.582 108.800 -0.816 0.000 2.321 89 G HA2 0.481 4.444 3.960 0.005 0.000 0.237 89 G HA3 0.481 4.444 3.960 0.005 0.000 0.237 89 G C 1.265 176.031 174.900 -0.223 0.000 1.282 89 G CA 0.941 45.647 45.100 -0.657 0.000 0.886 89 G HN 2.005 nan 8.290 nan 0.000 0.528 90 G N 1.357 110.099 108.800 -0.095 0.000 2.162 90 G HA2 -0.231 3.732 3.960 0.005 0.000 0.260 90 G HA3 -0.231 3.732 3.960 0.005 0.000 0.260 90 G C 0.228 175.126 174.900 -0.003 0.000 0.976 90 G CA 0.798 45.882 45.100 -0.025 0.000 0.655 90 G HN 0.820 nan 8.290 nan 0.000 0.533 91 E N -0.376 119.833 120.200 0.014 0.000 2.264 91 E HA 0.752 5.105 4.350 0.005 0.000 0.260 91 E C 0.140 176.790 176.600 0.082 0.000 0.961 91 E CA -0.177 56.248 56.400 0.042 0.000 0.834 91 E CB 1.834 31.558 29.700 0.041 0.000 1.230 91 E HN 0.591 nan 8.360 nan 0.000 0.412 92 S N 0.324 116.065 115.700 0.069 0.000 2.579 92 S HA 0.635 5.108 4.470 0.005 0.000 0.272 92 S C -1.549 173.094 174.600 0.071 0.000 1.141 92 S CA -0.908 57.336 58.200 0.073 0.000 0.843 92 S CB 2.201 65.422 63.200 0.035 0.000 1.122 92 S HN 0.465 nan 8.310 nan 0.000 0.468 93 D N -0.412 120.035 120.400 0.078 0.000 2.661 93 D HA 0.723 5.366 4.640 0.005 0.000 0.228 93 D C -1.373 174.959 176.300 0.054 0.000 1.210 93 D CA -0.073 53.968 54.000 0.069 0.000 0.826 93 D CB 2.529 43.383 40.800 0.091 0.000 1.542 93 D HN 0.569 nan 8.370 nan 0.000 0.447 94 S N 0.235 115.956 115.700 0.035 0.000 2.570 94 S HA 0.774 5.247 4.470 0.005 0.000 0.286 94 S C -1.512 173.048 174.600 -0.067 0.000 1.099 94 S CA -0.716 57.475 58.200 -0.015 0.000 0.913 94 S CB 1.944 65.192 63.200 0.080 0.000 1.085 94 S HN 0.395 nan 8.310 nan 0.000 0.480 95 V N 2.214 122.045 119.914 -0.139 0.000 2.808 95 V HA 0.735 4.858 4.120 0.005 0.000 0.308 95 V C -1.191 174.865 176.094 -0.064 0.000 1.099 95 V CA -0.061 62.208 62.300 -0.052 0.000 0.920 95 V CB 2.261 34.103 31.823 0.032 0.000 1.014 95 V HN 0.911 nan 8.190 nan 0.000 0.425 96 T N 7.435 121.978 114.554 -0.018 0.000 2.841 96 T HA 0.818 5.171 4.350 0.005 0.000 0.283 96 T C -0.926 173.826 174.700 0.087 0.000 1.000 96 T CA -0.139 61.913 62.100 -0.081 0.000 0.977 96 T CB 1.176 69.967 68.868 -0.129 0.000 0.979 96 T HN 0.764 nan 8.240 nan 0.000 0.446 97 F N -0.661 119.297 119.950 0.013 0.000 2.664 97 F HA 0.752 5.282 4.527 0.004 0.000 0.317 97 F C -0.866 174.958 175.800 0.040 0.000 1.108 97 F CA -1.610 56.410 58.000 0.033 0.000 0.957 97 F CB 0.602 39.639 39.000 0.061 0.000 1.365 97 F HN 0.258 nan 8.300 nan 0.000 0.475 98 D N 0.940 121.477 120.400 0.228 0.000 2.343 98 D HA 0.321 4.964 4.640 0.005 0.000 0.255 98 D C 0.996 177.403 176.300 0.179 0.000 1.187 98 D CA 0.035 54.106 54.000 0.118 0.000 0.875 98 D CB 1.834 42.706 40.800 0.120 0.000 1.136 98 D HN 0.488 nan 8.370 nan 0.000 0.469 99 V N 2.572 122.515 119.914 0.048 0.000 2.594 99 V HA -0.237 3.886 4.120 0.005 0.000 0.253 99 V C 2.249 178.384 176.094 0.067 0.000 1.069 99 V CA 1.996 64.330 62.300 0.057 0.000 1.082 99 V CB -0.586 31.230 31.823 -0.013 0.000 0.680 99 V HN 0.711 nan 8.190 nan 0.000 0.469 100 S N -0.311 115.424 115.700 0.059 0.000 2.507 100 S HA -0.176 4.297 4.470 0.005 0.000 0.235 100 S C 1.750 176.385 174.600 0.058 0.000 0.988 100 S CA 1.079 59.309 58.200 0.051 0.000 0.944 100 S CB -0.434 62.791 63.200 0.041 0.000 0.762 100 S HN 0.612 nan 8.310 nan 0.000 0.526 101 K N 0.377 120.821 120.400 0.074 0.000 2.365 101 K HA 0.254 4.577 4.320 0.005 0.000 0.199 101 K C 0.273 176.879 176.600 0.011 0.000 1.045 101 K CA 0.335 56.652 56.287 0.049 0.000 0.962 101 K CB -0.134 32.397 32.500 0.051 0.000 0.759 101 K HN 0.455 nan 8.250 nan 0.000 0.469 102 L N 0.133 121.355 121.223 -0.001 0.000 2.360 102 L HA 0.281 4.624 4.340 0.005 0.000 0.271 102 L C 0.023 176.950 176.870 0.096 0.000 1.057 102 L CA -0.635 54.180 54.840 -0.040 0.000 0.803 102 L CB 1.750 43.743 42.059 -0.109 0.000 1.207 102 L HN -0.187 nan 8.230 nan 0.000 0.445 103 T N 1.899 116.584 114.554 0.219 0.000 2.786 103 T HA 0.364 4.717 4.350 0.005 0.000 0.283 103 T C -2.469 172.329 174.700 0.162 0.000 0.992 103 T CA -1.215 60.990 62.100 0.175 0.000 0.954 103 T CB 1.765 70.740 68.868 0.179 0.000 0.934 103 T HN 0.290 nan 8.240 nan 0.000 0.440 104 P HA 0.181 nan 4.420 nan 0.000 0.264 104 P C 1.125 178.467 177.300 0.070 0.000 1.179 104 P CA 0.956 64.101 63.100 0.074 0.000 0.763 104 P CB 0.313 32.042 31.700 0.048 0.000 0.806 105 G N 1.245 110.082 108.800 0.062 0.000 2.320 105 G HA2 -0.277 3.686 3.960 0.005 0.000 0.242 105 G HA3 -0.277 3.686 3.960 0.005 0.000 0.242 105 G C 0.241 175.154 174.900 0.021 0.000 1.033 105 G CA -0.051 45.071 45.100 0.037 0.000 0.620 105 G HN 0.615 nan 8.290 nan 0.000 0.517 106 E N 1.161 121.381 120.200 0.033 0.000 2.331 106 E HA 0.586 4.939 4.350 0.005 0.000 0.272 106 E C 0.420 176.949 176.600 -0.118 0.000 1.036 106 E CA 0.056 56.394 56.400 -0.103 0.000 0.864 106 E CB 0.954 30.505 29.700 -0.249 0.000 1.035 106 E HN 0.641 nan 8.360 nan 0.000 0.408 107 A N 4.274 126.959 122.820 -0.224 0.000 2.289 107 A HA 0.400 4.723 4.320 0.005 0.000 0.298 107 A C -1.421 175.982 177.584 -0.301 0.000 1.208 107 A CA -0.268 51.699 52.037 -0.118 0.000 0.845 107 A CB 0.170 19.123 19.000 -0.077 0.000 1.125 107 A HN 0.539 nan 8.150 nan 0.000 0.517 108 Y N 0.739 121.046 120.300 0.012 0.000 2.528 108 Y HA 0.609 5.161 4.550 0.004 0.000 0.335 108 Y C 0.664 176.561 175.900 -0.005 0.000 1.093 108 Y CA -0.241 57.861 58.100 0.002 0.000 1.134 108 Y CB 1.993 40.457 38.460 0.006 0.000 1.253 108 Y HN 0.808 nan 8.280 nan 0.000 0.478 109 A N 1.575 124.478 122.820 0.137 0.000 2.324 109 A HA 0.717 5.040 4.320 0.005 0.000 0.330 109 A C -1.738 175.915 177.584 0.115 0.000 1.165 109 A CA -0.579 51.493 52.037 0.058 0.000 0.813 109 A CB 0.142 19.169 19.000 0.044 0.000 1.197 109 A HN 0.673 nan 8.150 nan 0.000 0.484 110 Y N -0.083 120.243 120.300 0.044 0.000 2.446 110 Y HA 0.843 5.395 4.550 0.003 0.000 0.345 110 Y C -0.822 175.110 175.900 0.054 0.000 0.984 110 Y CA -2.297 55.606 58.100 -0.329 0.000 1.058 110 Y CB 0.950 38.897 38.460 -0.855 0.000 1.220 110 Y HN 0.818 nan 8.280 nan 0.000 0.455 111 F N -0.175 119.807 119.950 0.053 0.000 2.741 111 F HA 0.593 5.122 4.527 0.003 0.000 0.313 111 F C -1.563 174.445 175.800 0.347 0.000 1.153 111 F CA -2.100 56.073 58.000 0.289 0.000 0.931 111 F CB 0.555 39.662 39.000 0.179 0.000 1.335 111 F HN 0.810 nan 8.300 nan 0.000 0.460 112 C N 2.302 121.879 119.300 0.461 0.000 2.303 112 C HA 0.569 5.032 4.460 0.005 0.000 0.341 112 C C 1.408 176.675 174.990 0.461 0.000 1.244 112 C CA 0.403 59.651 59.018 0.382 0.000 1.765 112 C CB -0.466 27.464 27.740 0.318 0.000 2.379 112 C HN 0.935 nan 8.230 nan 0.000 0.530 113 S N 4.731 120.629 115.700 0.330 0.000 2.605 113 S HA 0.120 4.593 4.470 0.005 0.000 0.217 113 S C 0.179 174.867 174.600 0.147 0.000 0.958 113 S CA -0.328 58.071 58.200 0.331 0.000 0.919 113 S CB -0.349 63.004 63.200 0.256 0.000 0.780 113 S HN 0.775 nan 8.310 nan 0.000 0.507 114 F N 4.131 124.048 119.950 -0.054 0.000 2.563 114 F HA 0.327 4.860 4.527 0.011 0.000 0.363 114 F C -2.354 173.122 175.800 -0.539 0.000 1.123 114 F CA -2.209 55.510 58.000 -0.469 0.000 1.307 114 F CB 0.122 38.788 39.000 -0.558 0.000 1.115 114 F HN 0.015 nan 8.300 nan 0.000 0.592 115 P HA 0.020 nan 4.420 nan 0.000 0.257 115 P C 0.524 177.789 177.300 -0.060 0.000 1.153 115 P CA 1.761 64.582 63.100 -0.465 0.000 0.762 115 P CB -0.049 31.276 31.700 -0.625 0.000 0.743 116 G N 2.522 111.359 108.800 0.062 0.000 2.189 116 G HA2 -0.344 3.619 3.960 0.005 0.000 0.267 116 G HA3 -0.344 3.619 3.960 0.005 0.000 0.267 116 G C 0.956 175.945 174.900 0.150 0.000 0.975 116 G CA 0.432 45.578 45.100 0.076 0.000 0.644 116 G HN 0.721 nan 8.290 nan 0.000 0.537 117 H N -1.106 118.021 119.070 0.096 0.000 2.544 117 H HA 0.032 4.591 4.556 0.006 0.000 0.269 117 H C 2.413 177.767 175.328 0.043 0.000 0.970 117 H CA 0.406 56.499 56.048 0.075 0.000 1.219 117 H CB -0.027 29.859 29.762 0.207 0.000 1.421 117 H HN 0.792 nan 8.280 nan 0.000 0.555 118 W N 1.563 122.999 121.300 0.226 0.000 2.350 118 W HA -0.108 4.557 4.660 0.009 0.000 0.289 118 W C 1.765 178.321 176.519 0.062 0.000 1.215 118 W CA 0.898 58.342 57.345 0.166 0.000 1.236 118 W CB -0.759 28.758 29.460 0.095 0.000 1.130 118 W HN 0.053 nan 8.180 nan 0.000 0.541 119 A N 1.091 123.455 122.820 -0.761 0.000 2.019 119 A HA -0.101 4.222 4.320 0.005 0.000 0.219 119 A C 2.179 179.606 177.584 -0.261 0.000 1.164 119 A CA 2.134 53.741 52.037 -0.717 0.000 0.644 119 A CB -0.591 17.901 19.000 -0.848 0.000 0.805 119 A HN 0.435 nan 8.150 nan 0.000 0.449 120 M N -2.084 117.406 119.600 -0.182 0.000 2.571 120 M HA 0.310 4.793 4.480 0.005 0.000 0.259 120 M C 0.055 176.314 176.300 -0.069 0.000 1.205 120 M CA 0.370 55.598 55.300 -0.120 0.000 1.138 120 M CB 0.419 32.925 32.600 -0.157 0.000 1.329 120 M HN 0.200 nan 8.290 nan 0.000 0.503 121 M N 1.925 121.496 119.600 -0.047 0.000 2.208 121 M HA 0.324 4.807 4.480 0.005 0.000 0.352 121 M C -0.568 175.886 176.300 0.258 0.000 1.137 121 M CA -0.103 55.144 55.300 -0.087 0.000 1.091 121 M CB 0.525 32.866 32.600 -0.431 0.000 1.309 121 M HN -0.151 nan 8.290 nan 0.000 0.408 122 K N 1.705 122.279 120.400 0.291 0.000 2.546 122 K HA 0.835 5.158 4.320 0.005 0.000 0.264 122 K C -1.503 175.083 176.600 -0.023 0.000 0.937 122 K CA -0.264 56.157 56.287 0.224 0.000 0.833 122 K CB 2.818 35.416 32.500 0.164 0.000 1.378 122 K HN 0.705 nan 8.250 nan 0.000 0.432 123 G N 0.457 108.933 108.800 -0.539 0.000 2.721 123 G HA2 0.506 4.469 3.960 0.005 0.000 0.296 123 G HA3 0.506 4.469 3.960 0.005 0.000 0.296 123 G C -1.498 172.916 174.900 -0.810 0.000 1.383 123 G CA -0.338 44.307 45.100 -0.758 0.000 0.788 123 G HN 0.373 nan 8.290 nan 0.000 0.500 124 T N 0.315 114.649 114.554 -0.368 0.000 2.856 124 T HA 0.639 4.992 4.350 0.005 0.000 0.283 124 T C -0.798 174.029 174.700 0.211 0.000 1.008 124 T CA -0.256 61.800 62.100 -0.073 0.000 0.997 124 T CB 1.503 70.373 68.868 0.004 0.000 0.992 124 T HN 0.524 nan 8.240 nan 0.000 0.454 125 L N 3.784 125.177 121.223 0.282 0.000 2.381 125 L HA 0.814 5.157 4.340 0.005 0.000 0.268 125 L C -1.054 175.985 176.870 0.282 0.000 0.997 125 L CA -0.580 54.461 54.840 0.336 0.000 0.818 125 L CB 1.228 43.539 42.059 0.419 0.000 1.310 125 L HN 0.724 nan 8.230 nan 0.000 0.416 126 K N 3.611 124.123 120.400 0.186 0.000 2.617 126 K HA 0.409 4.732 4.320 0.005 0.000 0.293 126 K C -1.736 174.903 176.600 0.065 0.000 1.034 126 K CA -1.035 55.359 56.287 0.177 0.000 0.884 126 K CB 1.440 34.022 32.500 0.136 0.000 1.541 126 K HN 0.504 nan 8.250 nan 0.000 0.409 127 L N 2.137 123.402 121.223 0.070 0.000 2.417 127 L HA 0.159 4.502 4.340 0.005 0.000 0.268 127 L C 0.791 177.670 176.870 0.016 0.000 1.158 127 L CA -0.312 54.538 54.840 0.017 0.000 0.819 127 L CB 1.387 43.468 42.059 0.037 0.000 1.112 127 L HN 0.915 nan 8.230 nan 0.000 0.458 128 S N 1.869 117.566 115.700 -0.005 0.000 2.572 128 S HA 0.236 4.709 4.470 0.005 0.000 0.267 128 S C -0.338 174.271 174.600 0.014 0.000 1.361 128 S CA -0.562 57.641 58.200 0.005 0.000 1.009 128 S CB 0.801 64.001 63.200 0.000 0.000 0.888 128 S HN 0.786 nan 8.310 nan 0.000 0.553 129 N N 0.000 118.710 118.700 0.016 0.000 1.763 129 N HA 0.000 4.743 4.740 0.005 0.000 0.220 129 N CA 0.000 53.060 53.050 0.016 0.000 0.885 129 N CB 0.000 38.498 38.487 0.018 0.000 1.341 129 N HN 0.000 nan 8.380 nan 0.000 0.667