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 3alq_1_T DATA FIRST_RESID 17 DATA SEQUENCE TcRLREYYDQ TAQMccSKcS PGQHAKVFcT KTSDTVcDSc EDSTYTQLWN DATA SEQUENCE WVPEcLScGS RcSSDQVETQ AcTREQNRIc TcRPGWYcAL SKQEGcRLcA DATA SEQUENCE PLRKcRPGFG VARPGTETSD VVcKPcAPGT FSNTTSSTDI cRPHQIcNVV DATA SEQUENCE AIPGNASMDA Vc 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 17 T HA 0.000 nan 4.350 nan 0.000 0.228 17 T C 0.000 174.676 174.700 -0.040 0.000 1.109 17 T CA 0.000 62.056 62.100 -0.074 0.000 1.349 17 T CB 0.000 68.838 68.868 -0.049 0.000 0.612 18 c N 1.417 120.010 118.600 -0.012 0.000 2.710 18 c HA 0.726 5.296 4.570 0.000 0.000 0.367 18 c C 0.707 174.792 174.090 -0.009 0.000 1.315 18 c CA -1.295 55.032 56.329 -0.004 0.000 1.764 18 c CB 1.074 43.589 42.510 0.009 0.000 2.182 18 c HN 0.918 nan 8.230 nan 0.000 0.491 19 R N 0.265 120.754 120.500 -0.018 0.000 2.637 19 R HA 0.481 4.822 4.340 0.000 0.000 0.269 19 R C -1.051 175.230 176.300 -0.031 0.000 1.089 19 R CA -0.437 55.645 56.100 -0.030 0.000 1.177 19 R CB 0.013 30.288 30.300 -0.041 0.000 1.091 19 R HN 0.383 nan 8.270 nan 0.000 0.540 20 L N 1.827 123.017 121.223 -0.054 0.000 2.453 20 L HA 0.156 4.497 4.340 0.000 0.000 0.272 20 L C 1.003 177.780 176.870 -0.156 0.000 1.182 20 L CA 0.316 55.107 54.840 -0.083 0.000 0.858 20 L CB 0.084 42.081 42.059 -0.103 0.000 1.120 20 L HN 0.642 nan 8.230 nan 0.000 0.474 21 R N -0.670 119.720 120.500 -0.184 0.000 3.804 21 R HA -0.136 4.205 4.340 0.000 0.000 0.459 21 R C -0.244 176.044 176.300 -0.019 0.000 1.009 21 R CA 0.866 56.805 56.100 -0.267 0.000 1.210 21 R CB -1.336 28.641 30.300 -0.538 0.000 1.860 21 R HN 0.814 nan 8.270 nan 0.000 0.526 22 E N -0.540 119.679 120.200 0.031 0.000 2.392 22 E HA 0.572 4.923 4.350 0.000 0.000 0.269 22 E C -1.205 175.461 176.600 0.111 0.000 0.924 22 E CA -0.901 55.532 56.400 0.055 0.000 0.784 22 E CB 1.849 31.535 29.700 -0.023 0.000 1.292 22 E HN 0.171 nan 8.360 nan 0.000 0.447 23 Y N -1.512 118.709 120.300 -0.133 0.000 2.597 23 Y HA 0.466 5.016 4.550 0.000 0.000 0.340 23 Y C -1.883 173.888 175.900 -0.215 0.000 1.097 23 Y CA -1.288 56.657 58.100 -0.258 0.000 1.037 23 Y CB 0.940 38.905 38.460 -0.825 0.000 1.305 23 Y HN 0.566 nan 8.280 nan 0.000 0.463 24 Y N 3.700 123.850 120.300 -0.249 0.000 2.535 24 Y HA 0.239 4.789 4.550 0.000 0.000 0.349 24 Y C 0.116 175.878 175.900 -0.229 0.000 0.992 24 Y CA -0.521 57.414 58.100 -0.276 0.000 1.248 24 Y CB 0.332 38.729 38.460 -0.104 0.000 1.124 24 Y HN 0.800 nan 8.280 nan 0.000 0.520 25 D N 5.632 125.538 120.400 -0.824 0.000 2.346 25 D HA -0.039 4.601 4.640 0.000 0.000 0.260 25 D C 0.658 176.657 176.300 -0.501 0.000 1.252 25 D CA 0.462 54.193 54.000 -0.449 0.000 0.895 25 D CB 1.125 41.665 40.800 -0.434 0.000 1.097 25 D HN 0.828 nan 8.370 nan 0.000 0.489 26 Q N 1.821 121.503 119.800 -0.196 0.000 2.197 26 Q HA -0.151 4.189 4.340 0.000 0.000 0.207 26 Q C 1.571 177.494 176.000 -0.128 0.000 0.984 26 Q CA 1.570 57.313 55.803 -0.099 0.000 0.869 26 Q CB 0.227 28.990 28.738 0.042 0.000 0.906 26 Q HN 0.535 nan 8.270 nan 0.000 0.426 27 T N 0.181 114.656 114.554 -0.131 0.000 2.770 27 T HA -0.040 4.311 4.350 0.000 0.000 0.263 27 T C 1.649 176.274 174.700 -0.125 0.000 1.039 27 T CA 1.156 63.195 62.100 -0.101 0.000 1.142 27 T CB -0.110 68.706 68.868 -0.085 0.000 0.868 27 T HN 0.338 nan 8.240 nan 0.000 0.435 28 A N 0.571 123.280 122.820 -0.184 0.000 2.235 28 A HA 0.072 4.392 4.320 0.000 0.000 0.208 28 A C 0.942 178.397 177.584 -0.214 0.000 1.172 28 A CA 0.303 52.235 52.037 -0.175 0.000 0.786 28 A CB -0.273 18.619 19.000 -0.180 0.000 0.804 28 A HN 0.442 nan 8.150 nan 0.000 0.479 29 Q N -1.949 117.674 119.800 -0.295 0.000 2.461 29 Q HA -0.240 4.100 4.340 0.000 0.000 0.273 29 Q C -0.090 175.781 176.000 -0.216 0.000 1.163 29 Q CA 1.673 57.350 55.803 -0.210 0.000 0.929 29 Q CB -2.163 26.561 28.738 -0.023 0.000 1.334 29 Q HN 0.994 nan 8.270 nan 0.000 0.499 30 M N -3.989 115.290 119.600 -0.535 0.000 2.813 30 M HA 0.578 5.059 4.480 0.000 0.000 0.270 30 M C -0.800 175.268 176.300 -0.387 0.000 1.267 30 M CA -0.968 54.182 55.300 -0.251 0.000 0.822 30 M CB 1.513 34.029 32.600 -0.139 0.000 1.671 30 M HN -0.060 nan 8.290 nan 0.000 0.468 31 c N 1.248 119.779 118.600 -0.116 0.000 2.536 31 c HA 0.772 5.342 4.570 0.000 0.000 0.396 31 c C -0.063 173.848 174.090 -0.299 0.000 1.279 31 c CA -0.194 56.024 56.329 -0.185 0.000 2.148 31 c CB -0.276 42.203 42.510 -0.050 0.000 2.584 31 c HN 0.792 nan 8.230 nan 0.000 0.579 32 c N 1.533 119.848 118.600 -0.475 0.000 2.994 32 c HA 0.573 5.143 4.570 0.000 0.000 0.304 32 c C 0.284 174.242 174.090 -0.220 0.000 1.273 32 c CA -0.630 55.473 56.329 -0.378 0.000 1.537 32 c CB 1.312 43.526 42.510 -0.493 0.000 2.001 32 c HN 0.925 nan 8.230 nan 0.000 0.471 33 S N 1.158 116.830 115.700 -0.048 0.000 2.572 33 S HA 0.191 4.661 4.470 0.000 0.000 0.279 33 S C 0.088 174.830 174.600 0.236 0.000 1.341 33 S CA -0.048 58.201 58.200 0.082 0.000 1.043 33 S CB 0.263 63.515 63.200 0.086 0.000 0.887 33 S HN 0.533 nan 8.310 nan 0.000 0.516 34 K N 0.800 121.403 120.400 0.338 0.000 2.087 34 K HA 0.391 4.712 4.320 0.000 0.000 0.255 34 K C -0.688 176.178 176.600 0.443 0.000 0.988 34 K CA -0.606 55.972 56.287 0.486 0.000 0.915 34 K CB 0.883 33.734 32.500 0.584 0.000 1.043 34 K HN 0.523 nan 8.250 nan 0.000 0.457 35 c N 1.972 120.767 118.600 0.325 0.000 2.388 35 c HA 0.215 4.785 4.570 0.000 0.000 0.362 35 c C 0.974 175.008 174.090 -0.092 0.000 1.266 35 c CA -0.764 55.630 56.329 0.109 0.000 2.028 35 c CB 0.258 42.772 42.510 0.006 0.000 2.440 35 c HN 0.842 nan 8.230 nan 0.000 0.547 36 S N 3.575 118.988 115.700 -0.480 0.000 2.593 36 S HA 0.300 4.770 4.470 0.000 0.000 0.269 36 S C -2.742 171.398 174.600 -0.766 0.000 1.334 36 S CA -0.810 56.588 58.200 -1.336 0.000 1.015 36 S CB -0.198 62.278 63.200 -1.207 0.000 0.912 36 S HN 0.568 nan 8.310 nan 0.000 0.541 37 P HA 0.204 nan 4.420 nan 0.000 0.264 37 P C 1.119 178.269 177.300 -0.251 0.000 1.179 37 P CA 1.584 64.459 63.100 -0.375 0.000 0.763 37 P CB 0.016 31.541 31.700 -0.291 0.000 0.806 38 G N 1.267 109.991 108.800 -0.126 0.000 2.213 38 G HA2 -0.180 3.780 3.960 0.000 0.000 0.236 38 G HA3 -0.180 3.780 3.960 0.000 0.000 0.236 38 G C -0.092 174.773 174.900 -0.058 0.000 0.991 38 G CA 0.313 45.372 45.100 -0.068 0.000 0.629 38 G HN 0.720 nan 8.290 nan 0.000 0.517 39 Q N -0.668 119.076 119.800 -0.094 0.000 2.605 39 Q HA 0.769 5.109 4.340 0.000 0.000 0.296 39 Q C -0.426 175.560 176.000 -0.024 0.000 1.056 39 Q CA -0.679 55.086 55.803 -0.064 0.000 0.778 39 Q CB 1.392 30.053 28.738 -0.128 0.000 1.497 39 Q HN 0.933 nan 8.270 nan 0.000 0.443 40 H N -2.028 116.985 119.070 -0.095 0.000 2.908 40 H HA 0.797 5.354 4.556 0.000 0.000 0.350 40 H C -1.464 173.799 175.328 -0.109 0.000 1.217 40 H CA -1.007 54.983 56.048 -0.096 0.000 1.168 40 H CB 1.525 31.229 29.762 -0.097 0.000 1.891 40 H HN 0.780 nan 8.280 nan 0.000 0.566 41 A N 1.514 124.270 122.820 -0.106 0.000 2.415 41 A HA 0.167 4.487 4.320 0.000 0.000 0.309 41 A C 1.346 178.756 177.584 -0.289 0.000 1.356 41 A CA -0.337 51.512 52.037 -0.315 0.000 0.998 41 A CB -0.236 18.428 19.000 -0.560 0.000 1.145 41 A HN 0.860 nan 8.150 nan 0.000 0.545 42 K N 2.281 122.469 120.400 -0.354 0.000 2.001 42 K HA 0.021 4.341 4.320 0.000 0.000 0.208 42 K C -0.001 176.526 176.600 -0.121 0.000 1.048 42 K CA 1.505 57.690 56.287 -0.169 0.000 0.932 42 K CB 0.032 32.425 32.500 -0.178 0.000 0.715 42 K HN 0.463 nan 8.250 nan 0.000 0.437 43 V N 1.527 121.341 119.914 -0.167 0.000 2.638 43 V HA 0.298 4.418 4.120 0.000 0.000 0.306 43 V C -0.877 175.140 176.094 -0.129 0.000 1.052 43 V CA -0.899 61.352 62.300 -0.081 0.000 0.885 43 V CB 1.493 33.312 31.823 -0.006 0.000 0.999 43 V HN 0.071 nan 8.190 nan 0.000 0.424 44 F N 3.307 123.296 119.950 0.065 0.000 2.429 44 F HA 0.369 4.897 4.527 0.001 0.000 0.348 44 F C 1.338 177.155 175.800 0.029 0.000 1.109 44 F CA -0.123 57.923 58.000 0.077 0.000 1.232 44 F CB 0.490 39.547 39.000 0.096 0.000 1.157 44 F HN 0.761 nan 8.300 nan 0.000 0.564 45 c N 1.718 120.425 118.600 0.178 0.000 2.674 45 c HA 0.438 5.009 4.570 0.000 0.000 0.405 45 c C 0.694 174.804 174.090 0.033 0.000 1.285 45 c CA -0.141 56.217 56.329 0.048 0.000 1.845 45 c CB -0.765 41.719 42.510 -0.043 0.000 2.689 45 c HN 0.996 nan 8.230 nan 0.000 0.643 46 T N -0.506 114.045 114.554 -0.005 0.000 2.718 46 T HA 0.455 4.805 4.350 0.000 0.000 0.267 46 T C 0.605 175.276 174.700 -0.047 0.000 0.957 46 T CA -0.465 61.625 62.100 -0.018 0.000 1.025 46 T CB 0.973 69.841 68.868 -0.002 0.000 1.355 46 T HN 0.688 nan 8.240 nan 0.000 0.572 47 K N 0.342 120.718 120.400 -0.041 0.000 2.211 47 K HA 0.052 4.372 4.320 0.000 0.000 0.203 47 K C 2.001 178.580 176.600 -0.036 0.000 1.050 47 K CA 1.900 58.159 56.287 -0.046 0.000 0.945 47 K CB -0.601 31.878 32.500 -0.034 0.000 0.732 47 K HN 0.826 nan 8.250 nan 0.000 0.451 48 T N -3.475 111.063 114.554 -0.026 0.000 3.003 48 T HA 0.221 4.571 4.350 0.000 0.000 0.261 48 T C 0.207 174.896 174.700 -0.019 0.000 1.003 48 T CA -0.043 62.045 62.100 -0.020 0.000 0.917 48 T CB 0.049 68.909 68.868 -0.013 0.000 1.084 48 T HN 0.057 nan 8.240 nan 0.000 0.522 49 S N 0.130 115.818 115.700 -0.020 0.000 2.564 49 S HA 0.656 5.127 4.470 0.000 0.000 0.274 49 S C -1.557 173.030 174.600 -0.022 0.000 1.124 49 S CA -0.828 57.362 58.200 -0.017 0.000 0.869 49 S CB 2.294 65.490 63.200 -0.007 0.000 1.105 49 S HN 0.085 nan 8.310 nan 0.000 0.472 50 D N 0.923 121.311 120.400 -0.021 0.000 2.387 50 D HA 0.456 5.096 4.640 0.000 0.000 0.251 50 D C -0.005 176.289 176.300 -0.010 0.000 1.141 50 D CA -0.062 53.923 54.000 -0.025 0.000 0.987 50 D CB 1.388 42.175 40.800 -0.021 0.000 1.116 50 D HN 0.597 nan 8.370 nan 0.000 0.491 51 T N 0.549 115.103 114.554 -0.001 0.000 2.946 51 T HA 0.207 4.558 4.350 0.000 0.000 0.311 51 T C -0.195 174.489 174.700 -0.026 0.000 1.063 51 T CA -0.174 61.928 62.100 0.003 0.000 1.139 51 T CB 0.400 69.301 68.868 0.056 0.000 0.994 51 T HN 0.075 nan 8.240 nan 0.000 0.547 52 V N 3.209 123.081 119.914 -0.070 0.000 2.370 52 V HA 0.320 4.441 4.120 0.000 0.000 0.283 52 V C 0.129 176.135 176.094 -0.147 0.000 1.023 52 V CA -0.861 61.388 62.300 -0.085 0.000 0.857 52 V CB 1.073 32.851 31.823 -0.075 0.000 0.985 52 V HN 1.032 nan 8.190 nan 0.000 0.443 53 c N 3.867 122.386 118.600 -0.135 0.000 2.351 53 c HA 0.652 5.223 4.570 0.000 0.000 0.326 53 c C -0.045 173.903 174.090 -0.237 0.000 1.272 53 c CA -0.519 55.690 56.329 -0.200 0.000 1.650 53 c CB 0.897 43.335 42.510 -0.119 0.000 2.257 53 c HN 0.948 nan 8.230 nan 0.000 0.505 54 D N 1.399 121.551 120.400 -0.413 0.000 2.375 54 D HA 0.412 5.052 4.640 0.000 0.000 0.247 54 D C -0.155 176.003 176.300 -0.236 0.000 1.061 54 D CA -0.006 53.800 54.000 -0.324 0.000 0.834 54 D CB 1.407 42.000 40.800 -0.344 0.000 1.247 54 D HN 0.530 nan 8.370 nan 0.000 0.489 55 S N 1.486 117.132 115.700 -0.090 0.000 2.566 55 S HA 0.080 4.550 4.470 0.000 0.000 0.280 55 S C 0.070 174.710 174.600 0.067 0.000 1.343 55 S CA -0.551 57.635 58.200 -0.023 0.000 1.036 55 S CB 0.297 63.484 63.200 -0.022 0.000 0.866 55 S HN 0.578 nan 8.310 nan 0.000 0.526 56 c N 3.187 121.833 118.600 0.075 0.000 2.632 56 c HA 0.220 4.790 4.570 0.000 0.000 0.415 56 c C 1.384 175.504 174.090 0.051 0.000 1.332 56 c CA -0.453 55.928 56.329 0.086 0.000 1.874 56 c CB -0.993 41.548 42.510 0.052 0.000 2.596 56 c HN 0.854 nan 8.230 nan 0.000 0.590 57 E N 1.029 121.253 120.200 0.040 0.000 4.517 57 E HA 0.141 4.491 4.350 0.000 0.000 0.408 57 E C -0.166 176.443 176.600 0.016 0.000 1.456 57 E CA -0.071 56.343 56.400 0.023 0.000 2.449 57 E CB 0.251 29.961 29.700 0.017 0.000 1.556 57 E HN 0.576 nan 8.360 nan 0.000 0.781 58 D N 0.302 120.707 120.400 0.009 0.000 2.425 58 D HA 0.098 4.739 4.640 0.000 0.000 0.247 58 D C -0.498 175.809 176.300 0.012 0.000 1.147 58 D CA 0.422 54.427 54.000 0.008 0.000 0.879 58 D CB 0.528 41.330 40.800 0.003 0.000 1.179 58 D HN 0.303 nan 8.370 nan 0.000 0.456 59 S N 0.184 115.895 115.700 0.019 0.000 3.706 59 S HA -0.163 4.308 4.470 0.000 0.000 0.363 59 S C 0.166 174.803 174.600 0.061 0.000 0.999 59 S CA 1.197 59.414 58.200 0.029 0.000 1.143 59 S CB -1.104 62.105 63.200 0.015 0.000 0.902 59 S HN 0.704 nan 8.310 nan 0.000 0.476 60 T N -0.008 114.599 114.554 0.088 0.000 2.821 60 T HA 0.708 5.058 4.350 0.000 0.000 0.306 60 T C -1.578 173.234 174.700 0.187 0.000 1.313 60 T CA -0.236 61.931 62.100 0.112 0.000 1.012 60 T CB 1.570 70.438 68.868 0.000 0.000 1.298 60 T HN 0.795 nan 8.240 nan 0.000 0.502 61 Y N -0.916 119.359 120.300 -0.041 0.000 2.677 61 Y HA 0.712 5.263 4.550 0.001 0.000 0.334 61 Y C -1.235 174.638 175.900 -0.044 0.000 1.196 61 Y CA -0.897 57.180 58.100 -0.039 0.000 1.059 61 Y CB 1.053 39.490 38.460 -0.039 0.000 1.315 61 Y HN 0.765 nan 8.280 nan 0.000 0.455 62 T N -0.419 114.109 114.554 -0.043 0.000 2.993 62 T HA 0.319 4.670 4.350 0.000 0.000 0.312 62 T C -0.429 174.298 174.700 0.046 0.000 1.115 62 T CA -0.413 61.613 62.100 -0.122 0.000 1.027 62 T CB 1.864 70.652 68.868 -0.133 0.000 1.116 62 T HN 1.000 nan 8.240 nan 0.000 0.464 63 Q N 1.420 121.262 119.800 0.070 0.000 2.317 63 Q HA 0.350 4.690 4.340 0.000 0.000 0.220 63 Q C -0.269 175.743 176.000 0.020 0.000 0.873 63 Q CA -0.224 55.626 55.803 0.078 0.000 0.936 63 Q CB -0.061 28.762 28.738 0.142 0.000 1.105 63 Q HN 0.584 nan 8.270 nan 0.000 0.520 64 L N -0.251 120.973 121.223 0.002 0.000 2.319 64 L HA 0.532 4.873 4.340 0.000 0.000 0.267 64 L C -0.712 176.169 176.870 0.019 0.000 1.011 64 L CA -0.917 53.953 54.840 0.051 0.000 0.818 64 L CB 0.623 42.732 42.059 0.082 0.000 1.316 64 L HN 0.022 nan 8.230 nan 0.000 0.432 65 W N 1.662 122.986 121.300 0.040 0.000 2.231 65 W HA 0.341 5.001 4.660 0.000 0.000 0.341 65 W C 0.500 177.054 176.519 0.058 0.000 1.298 65 W CA 0.672 58.058 57.345 0.068 0.000 1.266 65 W CB 0.074 29.593 29.460 0.097 0.000 1.172 65 W HN 0.787 nan 8.180 nan 0.000 0.568 66 N N 0.676 119.554 118.700 0.297 0.000 3.339 66 N HA 0.501 5.241 4.740 0.000 0.000 0.275 66 N C -1.673 174.008 175.510 0.286 0.000 1.514 66 N CA -1.173 51.947 53.050 0.117 0.000 0.879 66 N CB 0.745 39.198 38.487 -0.056 0.000 1.557 66 N HN 0.457 nan 8.380 nan 0.000 0.524 67 W N 0.190 121.459 121.300 -0.053 0.000 1.023 67 W HA 0.588 5.248 4.660 0.000 0.000 0.305 67 W C -1.381 175.170 176.519 0.053 0.000 0.850 67 W CA -1.026 56.288 57.345 -0.052 0.000 1.790 67 W CB -0.217 29.123 29.460 -0.200 0.000 1.654 67 W HN 0.467 nan 8.180 nan 0.000 0.495 68 V N -0.651 119.257 119.914 -0.010 0.000 2.607 68 V HA 0.512 4.632 4.120 0.000 0.000 0.289 68 V C -1.533 174.622 176.094 0.102 0.000 1.053 68 V CA -1.905 60.398 62.300 0.004 0.000 0.996 68 V CB 1.367 33.133 31.823 -0.096 0.000 0.995 68 V HN -0.057 nan 8.190 nan 0.000 0.476 69 P HA 0.012 nan 4.420 nan 0.000 0.216 69 P C 0.216 177.523 177.300 0.011 0.000 1.153 69 P CA 1.344 64.547 63.100 0.171 0.000 0.848 69 P CB 0.223 32.036 31.700 0.187 0.000 0.787 70 E N -2.278 117.822 120.200 -0.166 0.000 2.416 70 E HA 0.261 4.612 4.350 0.000 0.000 0.273 70 E C -0.538 175.859 176.600 -0.339 0.000 0.935 70 E CA -0.766 55.346 56.400 -0.481 0.000 0.784 70 E CB 1.475 30.980 29.700 -0.325 0.000 1.301 70 E HN -0.100 nan 8.360 nan 0.000 0.454 71 c N 0.661 119.032 118.600 -0.381 0.000 2.633 71 c HA 0.357 4.927 4.570 0.000 0.000 0.345 71 c C 0.767 174.692 174.090 -0.276 0.000 1.384 71 c CA -0.653 55.520 56.329 -0.260 0.000 2.418 71 c CB -0.382 42.018 42.510 -0.183 0.000 2.425 71 c HN 0.428 nan 8.230 nan 0.000 0.705 72 L N 1.497 122.468 121.223 -0.420 0.000 2.350 72 L HA 0.279 4.620 4.340 0.000 0.000 0.275 72 L C 0.409 177.130 176.870 -0.248 0.000 1.099 72 L CA 0.183 54.767 54.840 -0.428 0.000 0.808 72 L CB 0.351 41.981 42.059 -0.716 0.000 1.149 72 L HN 0.669 nan 8.230 nan 0.000 0.442 73 S N 0.736 116.393 115.700 -0.070 0.000 2.531 73 S HA 0.112 4.582 4.470 0.000 0.000 0.279 73 S C 0.098 174.824 174.600 0.210 0.000 1.305 73 S CA -0.688 57.542 58.200 0.050 0.000 1.058 73 S CB 0.519 63.729 63.200 0.016 0.000 0.899 73 S HN 0.554 nan 8.310 nan 0.000 0.493 74 c N 3.520 122.257 118.600 0.228 0.000 2.676 74 c HA 0.429 4.999 4.570 0.000 0.000 0.416 74 c C 1.675 175.803 174.090 0.064 0.000 1.299 74 c CA -0.589 55.829 56.329 0.149 0.000 2.048 74 c CB -0.655 41.883 42.510 0.048 0.000 2.713 74 c HN 0.973 nan 8.230 nan 0.000 0.624 75 G N 2.962 111.775 108.800 0.022 0.000 2.554 75 G HA2 0.387 4.347 3.960 0.000 0.000 0.238 75 G HA3 0.387 4.347 3.960 0.000 0.000 0.238 75 G C 0.342 175.236 174.900 -0.009 0.000 1.259 75 G CA -0.004 45.099 45.100 0.004 0.000 0.843 75 G HN 1.065 nan 8.290 nan 0.000 0.582 76 S N 1.354 117.049 115.700 -0.009 0.000 2.592 76 S HA 0.119 4.589 4.470 0.000 0.000 0.256 76 S C 0.736 175.321 174.600 -0.025 0.000 1.369 76 S CA -0.260 57.931 58.200 -0.015 0.000 0.984 76 S CB 0.527 63.719 63.200 -0.014 0.000 0.919 76 S HN 0.700 nan 8.310 nan 0.000 0.576 77 R N -0.808 119.676 120.500 -0.027 0.000 2.784 77 R HA 0.176 4.516 4.340 0.000 0.000 0.266 77 R C -0.083 176.194 176.300 -0.039 0.000 1.044 77 R CA -0.392 55.688 56.100 -0.034 0.000 1.151 77 R CB -0.086 30.195 30.300 -0.032 0.000 1.037 77 R HN 0.630 nan 8.270 nan 0.000 0.478 78 c N 1.616 120.188 118.600 -0.048 0.000 2.611 78 c HA 0.004 4.574 4.570 0.000 0.000 0.416 78 c C 1.647 175.702 174.090 -0.058 0.000 1.366 78 c CA -0.046 56.249 56.329 -0.056 0.000 1.761 78 c CB 0.232 42.701 42.510 -0.068 0.000 2.619 78 c HN 0.716 nan 8.230 nan 0.000 0.606 79 S N 1.976 117.641 115.700 -0.059 0.000 2.612 79 S HA 0.243 4.713 4.470 0.000 0.000 0.253 79 S C 0.600 175.152 174.600 -0.080 0.000 1.346 79 S CA -0.221 57.945 58.200 -0.058 0.000 0.976 79 S CB 0.362 63.532 63.200 -0.049 0.000 0.949 79 S HN 0.996 nan 8.310 nan 0.000 0.584 80 S N 0.693 116.347 115.700 -0.077 0.000 2.592 80 S HA 0.298 4.769 4.470 0.000 0.000 0.271 80 S C -0.114 174.381 174.600 -0.175 0.000 1.326 80 S CA -0.193 57.945 58.200 -0.104 0.000 1.024 80 S CB 0.456 63.613 63.200 -0.071 0.000 0.921 80 S HN 0.759 nan 8.310 nan 0.000 0.527 81 D N -0.291 119.954 120.400 -0.258 0.000 3.028 81 D HA -0.137 4.504 4.640 0.000 0.000 0.207 81 D C -0.226 175.792 176.300 -0.471 0.000 1.100 81 D CA 1.285 54.982 54.000 -0.505 0.000 0.995 81 D CB -1.071 39.286 40.800 -0.738 0.000 1.108 81 D HN 0.796 nan 8.370 nan 0.000 0.421 82 Q N -0.382 119.253 119.800 -0.275 0.000 2.297 82 Q HA 0.690 5.030 4.340 0.000 0.000 0.268 82 Q C -0.328 175.575 176.000 -0.162 0.000 1.045 82 Q CA -0.867 54.812 55.803 -0.206 0.000 0.861 82 Q CB 2.955 31.610 28.738 -0.139 0.000 1.344 82 Q HN -0.063 nan 8.270 nan 0.000 0.452 83 V N 0.743 120.579 119.914 -0.130 0.000 2.638 83 V HA 0.216 4.336 4.120 0.000 0.000 0.306 83 V C -0.615 175.432 176.094 -0.077 0.000 1.052 83 V CA -0.849 61.391 62.300 -0.100 0.000 0.885 83 V CB 1.726 33.491 31.823 -0.096 0.000 0.999 83 V HN 0.752 nan 8.190 nan 0.000 0.424 84 E N 2.335 122.494 120.200 -0.068 0.000 2.166 84 E HA 0.169 4.519 4.350 0.000 0.000 0.279 84 E C 0.895 177.464 176.600 -0.053 0.000 1.095 84 E CA 0.311 56.675 56.400 -0.060 0.000 0.888 84 E CB 0.981 30.647 29.700 -0.057 0.000 1.041 84 E HN 0.919 nan 8.360 nan 0.000 0.414 85 T N 0.887 115.410 114.554 -0.050 0.000 3.040 85 T HA 0.069 4.419 4.350 0.000 0.000 0.250 85 T C 0.458 175.132 174.700 -0.043 0.000 1.058 85 T CA -0.248 61.826 62.100 -0.043 0.000 0.988 85 T CB 0.291 69.137 68.868 -0.037 0.000 0.993 85 T HN 0.435 nan 8.240 nan 0.000 0.519 86 Q N 0.373 120.142 119.800 -0.052 0.000 2.284 86 Q HA 0.666 5.007 4.340 0.000 0.000 0.269 86 Q C -1.677 174.280 176.000 -0.070 0.000 1.026 86 Q CA -0.855 54.912 55.803 -0.059 0.000 0.831 86 Q CB 2.062 30.761 28.738 -0.065 0.000 1.322 86 Q HN 0.354 nan 8.270 nan 0.000 0.419 87 A N 2.000 124.780 122.820 -0.067 0.000 2.316 87 A HA 0.429 4.749 4.320 0.000 0.000 0.284 87 A C -0.222 177.307 177.584 -0.092 0.000 1.115 87 A CA -0.504 51.492 52.037 -0.069 0.000 0.812 87 A CB 0.686 19.655 19.000 -0.052 0.000 1.064 87 A HN 0.925 nan 8.150 nan 0.000 0.489 88 c N 3.807 122.350 118.600 -0.095 0.000 2.624 88 c HA 0.561 5.131 4.570 0.000 0.000 0.397 88 c C 1.014 175.056 174.090 -0.079 0.000 1.331 88 c CA 0.481 56.737 56.329 -0.121 0.000 1.716 88 c CB -1.942 40.510 42.510 -0.097 0.000 2.452 88 c HN 1.039 nan 8.230 nan 0.000 0.586 89 T N 3.272 117.774 114.554 -0.087 0.000 2.807 89 T HA 0.467 4.817 4.350 0.000 0.000 0.277 89 T C 1.043 175.752 174.700 0.014 0.000 1.006 89 T CA -0.845 61.234 62.100 -0.034 0.000 1.006 89 T CB 0.791 69.637 68.868 -0.036 0.000 1.274 89 T HN 0.681 nan 8.240 nan 0.000 0.569 90 R N 0.185 120.701 120.500 0.028 0.000 2.237 90 R HA 0.045 4.385 4.340 0.000 0.000 0.219 90 R C 1.505 177.859 176.300 0.091 0.000 1.080 90 R CA 1.298 57.434 56.100 0.060 0.000 0.995 90 R CB -0.102 30.210 30.300 0.020 0.000 0.875 90 R HN 0.717 nan 8.270 nan 0.000 0.462 91 E N 0.143 120.376 120.200 0.056 0.000 2.539 91 E HA 0.021 4.371 4.350 0.000 0.000 0.215 91 E C -0.111 176.529 176.600 0.066 0.000 0.965 91 E CA -0.029 56.406 56.400 0.057 0.000 1.019 91 E CB 0.713 30.410 29.700 -0.004 0.000 1.059 91 E HN 0.333 nan 8.360 nan 0.000 0.496 92 Q N 0.406 120.172 119.800 -0.057 0.000 2.391 92 Q HA 0.373 4.713 4.340 0.000 0.000 0.279 92 Q C -1.132 174.466 176.000 -0.670 0.000 1.028 92 Q CA -1.042 54.606 55.803 -0.258 0.000 0.836 92 Q CB 1.111 29.761 28.738 -0.146 0.000 1.414 92 Q HN -0.213 nan 8.270 nan 0.000 0.397 93 N N 1.052 119.208 118.700 -0.906 0.000 2.503 93 N HA 0.176 4.917 4.740 0.000 0.000 0.267 93 N C -0.725 174.564 175.510 -0.368 0.000 1.214 93 N CA -0.383 52.152 53.050 -0.857 0.000 0.959 93 N CB 1.100 39.195 38.487 -0.653 0.000 1.142 93 N HN 0.621 nan 8.380 nan 0.000 0.455 94 R N 1.772 122.117 120.500 -0.258 0.000 2.734 94 R HA 0.209 4.549 4.340 0.000 0.000 0.266 94 R C -0.428 175.801 176.300 -0.119 0.000 1.044 94 R CA 0.306 56.317 56.100 -0.149 0.000 1.128 94 R CB 0.217 30.454 30.300 -0.105 0.000 1.010 94 R HN 0.577 nan 8.270 nan 0.000 0.461 95 I N 3.233 123.749 120.570 -0.090 0.000 2.512 95 I HA 0.244 4.414 4.170 0.000 0.000 0.287 95 I C -0.739 175.342 176.117 -0.059 0.000 1.069 95 I CA -0.871 60.388 61.300 -0.069 0.000 1.056 95 I CB 2.030 39.993 38.000 -0.062 0.000 1.229 95 I HN 0.592 nan 8.210 nan 0.000 0.429 96 c N 3.805 122.373 118.600 -0.053 0.000 2.376 96 c HA 0.795 5.365 4.570 0.000 0.000 0.335 96 c C 0.549 174.608 174.090 -0.051 0.000 1.229 96 c CA -0.274 56.021 56.329 -0.056 0.000 1.867 96 c CB 1.438 43.912 42.510 -0.059 0.000 2.319 96 c HN 0.727 nan 8.230 nan 0.000 0.515 97 T N 0.862 115.380 114.554 -0.060 0.000 2.906 97 T HA 0.411 4.761 4.350 0.000 0.000 0.295 97 T C -0.640 174.016 174.700 -0.073 0.000 1.075 97 T CA -0.323 61.747 62.100 -0.050 0.000 1.005 97 T CB 0.992 69.837 68.868 -0.038 0.000 1.136 97 T HN 0.743 nan 8.240 nan 0.000 0.498 98 c N 3.272 121.843 118.600 -0.048 0.000 2.435 98 c HA 0.467 5.037 4.570 0.000 0.000 0.375 98 c C 1.150 175.199 174.090 -0.068 0.000 1.281 98 c CA -1.108 55.182 56.329 -0.066 0.000 1.963 98 c CB -0.744 41.793 42.510 0.044 0.000 2.490 98 c HN 0.866 nan 8.230 nan 0.000 0.557 99 R N 2.629 123.008 120.500 -0.203 0.000 2.738 99 R HA 0.339 4.679 4.340 0.000 0.000 0.268 99 R C -2.744 173.566 176.300 0.018 0.000 1.062 99 R CA -1.034 54.975 56.100 -0.151 0.000 1.158 99 R CB -0.618 29.518 30.300 -0.274 0.000 1.046 99 R HN 0.363 nan 8.270 nan 0.000 0.493 100 P HA -0.017 nan 4.420 nan 0.000 0.265 100 P C 0.524 177.995 177.300 0.285 0.000 1.187 100 P CA 1.159 64.344 63.100 0.141 0.000 0.766 100 P CB 0.547 32.298 31.700 0.085 0.000 0.820 101 G N -0.355 108.601 108.800 0.260 0.000 2.175 101 G HA2 -0.188 3.772 3.960 0.000 0.000 0.244 101 G HA3 -0.188 3.772 3.960 0.000 0.000 0.244 101 G C -0.711 174.324 174.900 0.226 0.000 0.982 101 G CA -0.597 44.644 45.100 0.235 0.000 0.641 101 G HN 0.375 nan 8.290 nan 0.000 0.527 102 W N -0.049 121.283 121.300 0.053 0.000 2.864 102 W HA 0.757 5.417 4.660 0.000 0.000 0.343 102 W C 0.146 176.734 176.519 0.115 0.000 1.109 102 W CA -1.485 55.897 57.345 0.062 0.000 1.192 102 W CB 0.736 30.192 29.460 -0.006 0.000 1.426 102 W HN 0.341 nan 8.180 nan 0.000 0.529 103 Y N -0.327 120.086 120.300 0.188 0.000 2.621 103 Y HA 0.696 5.247 4.550 0.000 0.000 0.334 103 Y C -0.526 175.448 175.900 0.124 0.000 1.074 103 Y CA -2.493 55.676 58.100 0.116 0.000 1.149 103 Y CB 0.826 39.316 38.460 0.050 0.000 1.302 103 Y HN 0.442 nan 8.280 nan 0.000 0.501 104 c N 3.249 121.854 118.600 0.008 0.000 2.227 104 c HA 0.680 5.251 4.570 0.000 0.000 0.333 104 c C 1.483 175.485 174.090 -0.147 0.000 1.145 104 c CA 0.175 56.442 56.329 -0.102 0.000 1.643 104 c CB -1.385 41.138 42.510 0.022 0.000 2.185 104 c HN 0.996 nan 8.230 nan 0.000 0.497 105 A N 5.195 127.790 122.820 -0.374 0.000 2.121 105 A HA 0.187 4.507 4.320 0.000 0.000 0.218 105 A C 0.689 178.271 177.584 -0.004 0.000 1.154 105 A CA 0.981 52.919 52.037 -0.166 0.000 0.679 105 A CB 0.003 18.874 19.000 -0.215 0.000 0.795 105 A HN 0.817 nan 8.150 nan 0.000 0.458 106 L N -0.013 121.197 121.223 -0.021 0.000 2.580 106 L HA 0.275 4.616 4.340 0.000 0.000 0.266 106 L C -1.096 175.777 176.870 0.004 0.000 0.955 106 L CA -0.385 54.458 54.840 0.004 0.000 0.886 106 L CB 2.184 44.241 42.059 -0.004 0.000 1.263 106 L HN 0.009 nan 8.230 nan 0.000 0.406 107 S N 3.714 119.424 115.700 0.017 0.000 2.499 107 S HA 0.288 4.758 4.470 0.000 0.000 0.275 107 S C -0.071 174.534 174.600 0.008 0.000 1.257 107 S CA -0.260 57.949 58.200 0.014 0.000 1.050 107 S CB 1.240 64.454 63.200 0.023 0.000 0.937 107 S HN 0.461 nan 8.310 nan 0.000 0.490 108 K N 1.746 122.147 120.400 0.001 0.000 2.118 108 K HA 0.179 4.499 4.320 0.000 0.000 0.240 108 K C 1.401 178.003 176.600 0.003 0.000 1.035 108 K CA -0.556 55.731 56.287 -0.000 0.000 0.899 108 K CB 0.304 32.799 32.500 -0.007 0.000 1.085 108 K HN 0.518 nan 8.250 nan 0.000 0.498 109 Q N 0.816 120.619 119.800 0.006 0.000 2.118 109 Q HA -0.228 4.112 4.340 0.000 0.000 0.211 109 Q C -0.062 175.942 176.000 0.007 0.000 0.998 109 Q CA 1.769 57.578 55.803 0.010 0.000 0.872 109 Q CB 0.073 28.821 28.738 0.016 0.000 0.925 109 Q HN 0.571 nan 8.270 nan 0.000 0.414 110 E N -1.232 118.968 120.200 -0.000 0.000 2.621 110 E HA 0.425 4.775 4.350 0.000 0.000 0.263 110 E C -0.647 175.943 176.600 -0.018 0.000 1.033 110 E CA 0.144 56.539 56.400 -0.008 0.000 0.778 110 E CB 0.451 30.143 29.700 -0.013 0.000 1.426 110 E HN 0.314 nan 8.360 nan 0.000 0.394 111 G N 1.436 110.228 108.800 -0.012 0.000 2.298 111 G HA2 -0.108 3.852 3.960 0.000 0.000 0.309 111 G HA3 -0.108 3.852 3.960 0.000 0.000 0.309 111 G C -1.313 173.579 174.900 -0.013 0.000 1.279 111 G CA -0.426 44.663 45.100 -0.017 0.000 1.042 111 G HN 0.571 nan 8.290 nan 0.000 0.480 112 c N 0.006 118.594 118.600 -0.020 0.000 2.411 112 c HA 0.890 5.460 4.570 0.000 0.000 0.330 112 c C 1.649 175.723 174.090 -0.028 0.000 1.224 112 c CA 0.079 56.396 56.329 -0.021 0.000 1.770 112 c CB 1.304 43.800 42.510 -0.023 0.000 2.297 112 c HN 0.961 nan 8.230 nan 0.000 0.507 113 R N 2.086 122.571 120.500 -0.025 0.000 2.140 113 R HA 0.367 4.707 4.340 0.000 0.000 0.200 113 R C -0.588 175.695 176.300 -0.029 0.000 1.069 113 R CA 0.232 56.317 56.100 -0.024 0.000 1.088 113 R CB 0.135 30.426 30.300 -0.015 0.000 1.012 113 R HN 0.572 nan 8.270 nan 0.000 0.500 114 L N 1.426 122.629 121.223 -0.032 0.000 2.349 114 L HA 0.425 4.765 4.340 0.000 0.000 0.278 114 L C -1.390 175.443 176.870 -0.060 0.000 0.996 114 L CA -0.434 54.385 54.840 -0.036 0.000 0.825 114 L CB 1.581 43.621 42.059 -0.032 0.000 1.243 114 L HN 0.157 nan 8.230 nan 0.000 0.412 115 c N 3.549 122.137 118.600 -0.020 0.000 2.351 115 c HA 0.969 5.539 4.570 0.000 0.000 0.359 115 c C 0.327 174.493 174.090 0.127 0.000 1.193 115 c CA -0.291 56.058 56.329 0.032 0.000 2.270 115 c CB 0.902 43.451 42.510 0.066 0.000 2.369 115 c HN 0.978 nan 8.230 nan 0.000 0.553 116 A N 2.862 125.710 122.820 0.048 0.000 2.520 116 A HA 0.803 5.124 4.320 0.000 0.000 0.298 116 A C -3.104 174.276 177.584 -0.340 0.000 1.051 116 A CA -1.191 50.754 52.037 -0.154 0.000 0.690 116 A CB 1.147 19.903 19.000 -0.407 0.000 1.281 116 A HN 0.590 nan 8.150 nan 0.000 0.402 117 P HA 0.313 nan 4.420 nan 0.000 0.271 117 P C -0.408 176.674 177.300 -0.364 0.000 1.216 117 P CA -0.037 62.379 63.100 -1.139 0.000 0.771 117 P CB 0.398 31.452 31.700 -1.076 0.000 0.864 118 L N 2.963 124.046 121.223 -0.233 0.000 2.525 118 L HA 0.065 4.405 4.340 0.000 0.000 0.278 118 L C 1.565 178.373 176.870 -0.103 0.000 1.218 118 L CA 0.095 54.901 54.840 -0.057 0.000 0.878 118 L CB 0.052 42.088 42.059 -0.039 0.000 1.127 118 L HN 0.418 nan 8.230 nan 0.000 0.492 119 R N 3.188 123.637 120.500 -0.085 0.000 2.734 119 R HA 0.097 4.437 4.340 0.000 0.000 0.266 119 R C -0.650 175.597 176.300 -0.088 0.000 1.044 119 R CA -0.114 55.931 56.100 -0.092 0.000 1.128 119 R CB 0.520 30.762 30.300 -0.097 0.000 1.010 119 R HN 0.454 nan 8.270 nan 0.000 0.461 120 K N 2.832 123.180 120.400 -0.087 0.000 2.221 120 K HA 0.268 4.588 4.320 0.000 0.000 0.258 120 K C -0.933 175.621 176.600 -0.075 0.000 0.944 120 K CA -0.594 55.649 56.287 -0.073 0.000 0.823 120 K CB 2.032 34.490 32.500 -0.070 0.000 1.113 120 K HN 0.600 nan 8.250 nan 0.000 0.431 121 c N 3.699 122.270 118.600 -0.047 0.000 2.256 121 c HA 0.313 4.883 4.570 0.000 0.000 0.333 121 c C 0.959 175.047 174.090 -0.003 0.000 1.183 121 c CA -0.920 55.395 56.329 -0.023 0.000 1.692 121 c CB -0.953 41.584 42.510 0.044 0.000 2.274 121 c HN 0.685 nan 8.230 nan 0.000 0.509 122 R N 2.696 123.160 120.500 -0.061 0.000 2.971 122 R HA 0.128 4.468 4.340 0.000 0.000 0.278 122 R C -2.299 174.067 176.300 0.110 0.000 1.022 122 R CA -0.546 55.544 56.100 -0.017 0.000 1.187 122 R CB -0.382 29.857 30.300 -0.101 0.000 1.126 122 R HN 0.406 nan 8.270 nan 0.000 0.510 123 P HA -0.049 nan 4.420 nan 0.000 0.267 123 P C 0.348 177.796 177.300 0.245 0.000 1.200 123 P CA 1.050 64.230 63.100 0.133 0.000 0.772 123 P CB 0.475 32.235 31.700 0.101 0.000 0.855 124 G N -0.014 108.886 108.800 0.166 0.000 2.184 124 G HA2 -0.249 3.711 3.960 0.000 0.000 0.264 124 G HA3 -0.249 3.711 3.960 0.000 0.000 0.264 124 G C -0.179 174.651 174.900 -0.117 0.000 0.975 124 G CA -0.279 44.868 45.100 0.078 0.000 0.642 124 G HN 0.428 nan 8.290 nan 0.000 0.536 125 F N -0.564 119.372 119.950 -0.023 0.000 2.599 125 F HA 0.688 5.215 4.527 0.000 0.000 0.311 125 F C 0.632 176.397 175.800 -0.059 0.000 1.076 125 F CA -0.166 57.813 58.000 -0.035 0.000 0.937 125 F CB 2.246 41.228 39.000 -0.030 0.000 1.282 125 F HN 0.301 nan 8.300 nan 0.000 0.460 126 G N 0.195 109.053 108.800 0.096 0.000 2.694 126 G HA2 0.544 4.505 3.960 0.000 0.000 0.290 126 G HA3 0.544 4.505 3.960 0.000 0.000 0.290 126 G C -1.895 173.015 174.900 0.017 0.000 1.386 126 G CA -0.826 44.281 45.100 0.012 0.000 0.872 126 G HN 0.420 nan 8.290 nan 0.000 0.475 127 V N 1.892 121.797 119.914 -0.015 0.000 2.381 127 V HA 0.344 4.464 4.120 0.000 0.000 0.257 127 V C 1.423 177.504 176.094 -0.021 0.000 1.057 127 V CA 0.604 62.893 62.300 -0.018 0.000 1.013 127 V CB 0.276 32.081 31.823 -0.029 0.000 1.069 127 V HN 0.992 nan 8.190 nan 0.000 0.484 128 A N 5.445 128.257 122.820 -0.013 0.000 1.898 128 A HA 0.086 4.407 4.320 0.000 0.000 0.214 128 A C 1.368 178.939 177.584 -0.022 0.000 1.183 128 A CA 0.877 52.905 52.037 -0.016 0.000 0.622 128 A CB 0.143 19.138 19.000 -0.008 0.000 0.824 128 A HN 0.571 nan 8.150 nan 0.000 0.444 129 R N -0.269 120.214 120.500 -0.028 0.000 2.514 129 R HA 0.396 4.736 4.340 0.000 0.000 0.296 129 R C -3.226 173.050 176.300 -0.040 0.000 1.012 129 R CA -2.142 53.938 56.100 -0.032 0.000 0.897 129 R CB 1.435 31.714 30.300 -0.035 0.000 1.184 129 R HN 0.064 nan 8.270 nan 0.000 0.440 130 P HA 0.043 nan 4.420 nan 0.000 0.281 130 P C -0.261 177.013 177.300 -0.043 0.000 1.274 130 P CA -0.102 62.979 63.100 -0.032 0.000 0.794 130 P CB 0.420 32.108 31.700 -0.020 0.000 1.201 131 G N -0.504 108.277 108.800 -0.030 0.000 2.655 131 G HA2 0.352 4.313 3.960 0.000 0.000 0.334 131 G HA3 0.352 4.313 3.960 0.000 0.000 0.334 131 G C -0.283 174.618 174.900 0.001 0.000 1.099 131 G CA -0.165 44.914 45.100 -0.034 0.000 1.075 131 G HN 0.258 nan 8.290 nan 0.000 0.463 132 T N 1.054 115.602 114.554 -0.009 0.000 2.855 132 T HA 0.008 4.359 4.350 0.000 0.000 0.314 132 T C 1.260 176.005 174.700 0.076 0.000 1.077 132 T CA 0.177 62.291 62.100 0.024 0.000 1.095 132 T CB 1.567 70.443 68.868 0.014 0.000 0.987 132 T HN 0.617 nan 8.240 nan 0.000 0.546 133 E N 0.475 120.728 120.200 0.089 0.000 2.485 133 E HA -0.015 4.336 4.350 0.000 0.000 0.194 133 E C 1.267 177.962 176.600 0.159 0.000 1.098 133 E CA 0.514 56.992 56.400 0.129 0.000 0.878 133 E CB -0.191 29.562 29.700 0.088 0.000 0.939 133 E HN 0.796 nan 8.360 nan 0.000 0.503 134 T N -3.518 111.129 114.554 0.155 0.000 3.192 134 T HA 0.193 4.543 4.350 0.000 0.000 0.295 134 T C -0.014 174.798 174.700 0.186 0.000 0.947 134 T CA -0.039 62.170 62.100 0.182 0.000 0.916 134 T CB 0.149 69.078 68.868 0.100 0.000 1.169 134 T HN 0.052 nan 8.240 nan 0.000 0.540 135 S N 0.310 116.059 115.700 0.081 0.000 2.548 135 S HA 0.613 5.084 4.470 0.000 0.000 0.276 135 S C -1.408 172.870 174.600 -0.538 0.000 1.129 135 S CA -0.729 57.373 58.200 -0.164 0.000 0.931 135 S CB 2.197 65.339 63.200 -0.098 0.000 1.068 135 S HN 0.100 nan 8.310 nan 0.000 0.480 136 D N 1.197 120.981 120.400 -1.027 0.000 2.357 136 D HA 0.272 4.912 4.640 0.000 0.000 0.242 136 D C 0.057 176.111 176.300 -0.409 0.000 1.153 136 D CA -0.277 53.109 54.000 -1.024 0.000 0.918 136 D CB 1.156 41.380 40.800 -0.959 0.000 1.181 136 D HN 0.437 nan 8.370 nan 0.000 0.435 137 V N 2.345 122.097 119.914 -0.269 0.000 2.673 137 V HA 0.055 4.176 4.120 0.000 0.000 0.303 137 V C 0.048 176.066 176.094 -0.127 0.000 1.046 137 V CA -0.116 62.094 62.300 -0.149 0.000 1.126 137 V CB 1.044 32.806 31.823 -0.101 0.000 0.934 137 V HN 0.312 nan 8.190 nan 0.000 0.487 138 V N 4.844 124.705 119.914 -0.088 0.000 2.398 138 V HA 0.371 4.491 4.120 0.000 0.000 0.286 138 V C 0.146 176.226 176.094 -0.023 0.000 1.026 138 V CA -0.703 61.562 62.300 -0.058 0.000 0.868 138 V CB 1.058 32.852 31.823 -0.048 0.000 0.982 138 V HN 0.952 nan 8.190 nan 0.000 0.443 139 c N 4.242 122.842 118.600 0.001 0.000 2.351 139 c HA 0.776 5.346 4.570 0.000 0.000 0.359 139 c C 0.236 174.392 174.090 0.110 0.000 1.193 139 c CA -0.609 55.757 56.329 0.062 0.000 2.270 139 c CB 1.036 43.592 42.510 0.077 0.000 2.369 139 c HN 1.009 nan 8.230 nan 0.000 0.553 140 K N 1.413 121.899 120.400 0.143 0.000 2.525 140 K HA 0.420 4.740 4.320 0.000 0.000 0.254 140 K C -3.067 173.527 176.600 -0.010 0.000 0.934 140 K CA -1.081 55.259 56.287 0.088 0.000 0.802 140 K CB 1.893 34.403 32.500 0.016 0.000 1.295 140 K HN 0.264 nan 8.250 nan 0.000 0.433 141 P HA 0.054 nan 4.420 nan 0.000 0.268 141 P C -0.616 176.494 177.300 -0.317 0.000 1.204 141 P CA -0.377 62.382 63.100 -0.569 0.000 0.768 141 P CB 0.363 31.804 31.700 -0.433 0.000 0.842 142 c N 3.848 122.250 118.600 -0.330 0.000 2.601 142 c HA 0.277 4.847 4.570 0.000 0.000 0.405 142 c C 1.343 175.367 174.090 -0.110 0.000 1.441 142 c CA -0.195 56.032 56.329 -0.170 0.000 1.555 142 c CB -1.655 40.774 42.510 -0.135 0.000 2.450 142 c HN 0.589 nan 8.230 nan 0.000 0.614 143 A N 7.232 130.010 122.820 -0.071 0.000 2.511 143 A HA 0.386 4.707 4.320 0.000 0.000 0.242 143 A C -1.957 175.634 177.584 0.012 0.000 1.069 143 A CA -0.752 51.265 52.037 -0.033 0.000 0.763 143 A CB -0.266 18.720 19.000 -0.023 0.000 1.001 143 A HN 0.705 nan 8.150 nan 0.000 0.498 144 P HA 0.153 nan 4.420 nan 0.000 0.261 144 P C 1.080 178.451 177.300 0.117 0.000 1.165 144 P CA 2.099 65.243 63.100 0.073 0.000 0.759 144 P CB 0.418 32.138 31.700 0.033 0.000 0.772 145 G N 1.452 110.406 108.800 0.256 0.000 2.213 145 G HA2 -0.167 3.793 3.960 0.000 0.000 0.226 145 G HA3 -0.167 3.793 3.960 0.000 0.000 0.226 145 G C 0.198 175.306 174.900 0.347 0.000 0.992 145 G CA 0.227 45.540 45.100 0.355 0.000 0.632 145 G HN 0.855 nan 8.290 nan 0.000 0.511 146 T N -1.232 113.382 114.554 0.099 0.000 2.907 146 T HA 0.879 5.229 4.350 0.000 0.000 0.290 146 T C -0.636 173.989 174.700 -0.125 0.000 1.066 146 T CA -0.270 61.768 62.100 -0.103 0.000 1.012 146 T CB 2.796 71.627 68.868 -0.062 0.000 1.184 146 T HN 1.731 nan 8.240 nan 0.000 0.522 147 F N -1.694 118.041 119.950 -0.359 0.000 2.678 147 F HA 0.823 5.350 4.527 0.000 0.000 0.308 147 F C -1.205 174.511 175.800 -0.140 0.000 1.118 147 F CA -1.106 56.747 58.000 -0.245 0.000 0.959 147 F CB 1.577 40.396 39.000 -0.301 0.000 1.305 147 F HN 0.743 nan 8.300 nan 0.000 0.443 148 S N 2.045 117.617 115.700 -0.213 0.000 2.779 148 S HA 0.356 4.826 4.470 0.000 0.000 0.293 148 S C -0.978 173.613 174.600 -0.016 0.000 1.150 148 S CA -0.655 57.385 58.200 -0.267 0.000 1.057 148 S CB 0.420 63.529 63.200 -0.151 0.000 1.021 148 S HN 0.916 nan 8.310 nan 0.000 0.485 149 N N 3.169 121.880 118.700 0.019 0.000 2.546 149 N HA 0.177 4.917 4.740 0.000 0.000 0.286 149 N C -0.507 175.037 175.510 0.056 0.000 1.259 149 N CA -0.323 52.799 53.050 0.120 0.000 0.939 149 N CB 0.852 39.478 38.487 0.231 0.000 1.243 149 N HN 0.442 nan 8.380 nan 0.000 0.511 150 T N -1.063 113.502 114.554 0.019 0.000 2.942 150 T HA 0.296 4.646 4.350 0.000 0.000 0.327 150 T C -1.408 173.295 174.700 0.006 0.000 1.360 150 T CA -0.299 61.806 62.100 0.008 0.000 1.055 150 T CB 1.140 70.001 68.868 -0.012 0.000 1.261 150 T HN 0.088 nan 8.240 nan 0.000 0.485 151 T N 3.400 117.955 114.554 0.002 0.000 2.794 151 T HA 0.569 4.920 4.350 0.000 0.000 0.304 151 T C -0.409 174.280 174.700 -0.018 0.000 0.973 151 T CA -0.214 61.882 62.100 -0.008 0.000 0.972 151 T CB 0.250 69.110 68.868 -0.014 0.000 0.952 151 T HN 0.547 nan 8.240 nan 0.000 0.509 152 S N 1.452 117.140 115.700 -0.021 0.000 2.540 152 S HA 0.443 4.913 4.470 0.000 0.000 0.275 152 S C 0.984 175.565 174.600 -0.031 0.000 1.123 152 S CA -0.683 57.501 58.200 -0.026 0.000 0.907 152 S CB 1.418 64.601 63.200 -0.028 0.000 1.081 152 S HN 0.573 nan 8.310 nan 0.000 0.476 153 S N 1.942 117.622 115.700 -0.034 0.000 2.593 153 S HA 0.092 4.562 4.470 0.000 0.000 0.217 153 S C 1.115 175.696 174.600 -0.031 0.000 0.966 153 S CA 0.806 58.983 58.200 -0.039 0.000 0.914 153 S CB -0.414 62.758 63.200 -0.045 0.000 0.776 153 S HN 0.893 nan 8.310 nan 0.000 0.523 154 T N -2.957 111.580 114.554 -0.028 0.000 3.177 154 T HA 0.222 4.572 4.350 0.000 0.000 0.262 154 T C -0.167 174.512 174.700 -0.035 0.000 0.959 154 T CA -0.203 61.881 62.100 -0.026 0.000 0.996 154 T CB -0.585 68.272 68.868 -0.018 0.000 1.185 154 T HN 0.129 nan 8.240 nan 0.000 0.486 155 D N 2.915 123.290 120.400 -0.041 0.000 2.488 155 D HA 0.347 4.988 4.640 0.000 0.000 0.238 155 D C 0.510 176.767 176.300 -0.071 0.000 1.138 155 D CA -0.047 53.916 54.000 -0.061 0.000 0.873 155 D CB 0.659 41.417 40.800 -0.069 0.000 1.183 155 D HN 0.702 nan 8.370 nan 0.000 0.458 156 I N -1.917 118.598 120.570 -0.092 0.000 3.204 156 I HA 0.420 4.590 4.170 0.000 0.000 0.313 156 I C -0.428 175.591 176.117 -0.162 0.000 1.082 156 I CA -1.072 60.169 61.300 -0.099 0.000 1.033 156 I CB 1.272 39.222 38.000 -0.083 0.000 1.304 156 I HN 0.126 nan 8.210 nan 0.000 0.536 157 c N 3.616 122.121 118.600 -0.158 0.000 2.492 157 c HA 0.303 4.873 4.570 0.000 0.000 0.362 157 c C 0.946 174.893 174.090 -0.238 0.000 1.207 157 c CA -0.623 55.568 56.329 -0.231 0.000 1.626 157 c CB -1.991 40.421 42.510 -0.163 0.000 2.239 157 c HN 0.698 nan 8.230 nan 0.000 0.547 158 R N 3.246 123.525 120.500 -0.369 0.000 2.615 158 R HA 0.430 4.771 4.340 0.000 0.000 0.270 158 R C -2.884 173.333 176.300 -0.138 0.000 1.081 158 R CA -1.211 54.741 56.100 -0.247 0.000 1.154 158 R CB -0.265 29.878 30.300 -0.262 0.000 1.063 158 R HN 0.262 nan 8.270 nan 0.000 0.519 159 P HA 0.093 nan 4.420 nan 0.000 0.274 159 P C -0.858 176.551 177.300 0.181 0.000 1.231 159 P CA -0.240 62.901 63.100 0.069 0.000 0.790 159 P CB 0.367 32.108 31.700 0.067 0.000 0.951 160 H N -0.361 118.834 119.070 0.209 0.000 2.929 160 H HA 0.018 4.574 4.556 0.000 0.000 0.358 160 H C 0.790 176.149 175.328 0.052 0.000 1.111 160 H CA 0.461 56.561 56.048 0.088 0.000 1.409 160 H CB 0.236 29.989 29.762 -0.014 0.000 1.373 160 H HN 0.415 nan 8.280 nan 0.000 0.610 161 Q N 2.508 122.384 119.800 0.127 0.000 2.300 161 Q HA 0.082 4.423 4.340 0.000 0.000 0.280 161 Q C -0.315 175.719 176.000 0.058 0.000 1.033 161 Q CA -0.371 55.475 55.803 0.072 0.000 0.903 161 Q CB 0.326 29.079 28.738 0.025 0.000 1.195 161 Q HN 0.563 nan 8.270 nan 0.000 0.386 162 I N 0.267 120.864 120.570 0.046 0.000 2.713 162 I HA 0.548 4.718 4.170 0.000 0.000 0.300 162 I C -0.601 175.522 176.117 0.010 0.000 1.009 162 I CA -0.784 60.533 61.300 0.027 0.000 1.305 162 I CB 1.237 39.254 38.000 0.027 0.000 1.430 162 I HN 0.559 nan 8.210 nan 0.000 0.546 163 c N 3.103 121.703 118.600 -0.001 0.000 3.323 163 c HA 0.369 4.940 4.570 0.000 0.000 0.324 163 c C 1.086 175.171 174.090 -0.008 0.000 1.428 163 c CA -0.521 55.804 56.329 -0.007 0.000 1.368 163 c CB 1.407 43.908 42.510 -0.016 0.000 1.731 163 c HN 0.949 nan 8.230 nan 0.000 0.455 164 N N -0.052 118.643 118.700 -0.009 0.000 2.182 164 N HA 0.069 4.809 4.740 0.000 0.000 0.186 164 N C -0.168 175.334 175.510 -0.014 0.000 1.036 164 N CA 1.358 54.403 53.050 -0.009 0.000 0.850 164 N CB 0.121 38.604 38.487 -0.007 0.000 1.010 164 N HN 0.506 nan 8.380 nan 0.000 0.432 165 V N 1.557 121.461 119.914 -0.016 0.000 2.407 165 V HA 0.373 4.493 4.120 0.000 0.000 0.291 165 V C -0.589 175.489 176.094 -0.026 0.000 1.018 165 V CA -0.930 61.358 62.300 -0.020 0.000 0.842 165 V CB 1.755 33.568 31.823 -0.017 0.000 0.996 165 V HN -0.124 nan 8.190 nan 0.000 0.426 166 V N 4.880 124.774 119.914 -0.033 0.000 2.408 166 V HA 0.355 4.476 4.120 0.000 0.000 0.267 166 V C 1.221 177.289 176.094 -0.043 0.000 1.047 166 V CA 0.716 62.989 62.300 -0.045 0.000 0.937 166 V CB 0.884 32.670 31.823 -0.061 0.000 0.999 166 V HN 1.047 nan 8.190 nan 0.000 0.472 167 A N 5.764 128.558 122.820 -0.042 0.000 1.843 167 A HA 0.212 4.532 4.320 0.000 0.000 0.213 167 A C 0.714 178.272 177.584 -0.045 0.000 1.202 167 A CA 1.061 53.075 52.037 -0.037 0.000 0.607 167 A CB -0.103 18.878 19.000 -0.032 0.000 0.847 167 A HN 0.579 nan 8.150 nan 0.000 0.445 168 I N -0.459 120.078 120.570 -0.055 0.000 2.433 168 I HA 0.384 4.554 4.170 0.000 0.000 0.292 168 I C -1.872 174.188 176.117 -0.095 0.000 1.001 168 I CA -2.136 59.125 61.300 -0.064 0.000 1.119 168 I CB 1.967 39.933 38.000 -0.057 0.000 1.289 168 I HN -0.028 nan 8.210 nan 0.000 0.438 169 P HA 0.009 nan 4.420 nan 0.000 0.215 169 P C 0.006 177.146 177.300 -0.268 0.000 1.157 169 P CA 1.147 64.152 63.100 -0.159 0.000 0.868 169 P CB 0.094 31.719 31.700 -0.124 0.000 0.788 170 G N 0.092 108.769 108.800 -0.205 0.000 3.039 170 G HA2 -0.027 3.934 3.960 0.000 0.000 0.686 170 G HA3 -0.027 3.934 3.960 0.000 0.000 0.686 170 G C -0.601 174.238 174.900 -0.102 0.000 1.066 170 G CA -0.331 44.646 45.100 -0.205 0.000 0.774 170 G HN 0.526 nan 8.290 nan 0.000 0.591 171 N N 0.378 119.163 118.700 0.141 0.000 2.989 171 N HA 0.822 5.562 4.740 0.000 0.000 0.338 171 N C 1.709 177.376 175.510 0.262 0.000 1.369 171 N CA 0.225 53.374 53.050 0.164 0.000 0.794 171 N CB 0.500 39.028 38.487 0.069 0.000 1.359 171 N HN 1.297 nan 8.380 nan 0.000 0.609 172 A N -0.851 122.054 122.820 0.141 0.000 2.070 172 A HA -0.023 4.297 4.320 0.000 0.000 0.220 172 A C 1.577 179.242 177.584 0.134 0.000 1.159 172 A CA 1.530 53.622 52.037 0.092 0.000 0.656 172 A CB -0.988 17.996 19.000 -0.028 0.000 0.800 172 A HN 0.569 nan 8.150 nan 0.000 0.453 173 S N -1.495 114.298 115.700 0.156 0.000 2.527 173 S HA 0.369 4.839 4.470 0.000 0.000 0.227 173 S C 0.561 175.313 174.600 0.253 0.000 1.059 173 S CA 0.168 58.474 58.200 0.175 0.000 0.919 173 S CB 0.089 63.360 63.200 0.118 0.000 0.805 173 S HN 0.503 nan 8.310 nan 0.000 0.500 174 M N 1.420 121.114 119.600 0.157 0.000 2.530 174 M HA 0.398 4.878 4.480 0.000 0.000 0.307 174 M C -0.995 175.089 176.300 -0.361 0.000 1.161 174 M CA -0.795 54.503 55.300 -0.003 0.000 0.903 174 M CB 1.610 34.206 32.600 -0.007 0.000 1.711 174 M HN -0.089 nan 8.290 nan 0.000 0.451 175 D N 1.487 121.388 120.400 -0.831 0.000 2.354 175 D HA 0.367 5.007 4.640 0.000 0.000 0.238 175 D C -0.511 175.617 176.300 -0.287 0.000 1.250 175 D CA 0.269 53.657 54.000 -1.021 0.000 0.911 175 D CB 0.973 41.278 40.800 -0.825 0.000 1.163 175 D HN 0.667 nan 8.370 nan 0.000 0.456 176 A N 0.804 123.550 122.820 -0.122 0.000 2.351 176 A HA 0.486 4.806 4.320 0.000 0.000 0.257 176 A C -0.403 177.121 177.584 -0.101 0.000 1.087 176 A CA -0.520 51.444 52.037 -0.121 0.000 0.798 176 A CB 0.633 19.551 19.000 -0.136 0.000 1.033 176 A HN 0.313 nan 8.150 nan 0.000 0.488 177 V N 0.365 120.227 119.914 -0.086 0.000 2.667 177 V HA 0.574 4.695 4.120 0.000 0.000 0.308 177 V C 0.019 176.083 176.094 -0.050 0.000 1.048 177 V CA -0.419 61.845 62.300 -0.061 0.000 0.928 177 V CB 1.043 32.835 31.823 -0.052 0.000 1.004 177 V HN 1.137 nan 8.190 nan 0.000 0.444 178 c N 0.000 118.578 118.600 -0.036 0.000 2.653 178 c HA 0.000 4.570 4.570 0.000 0.000 0.325 178 c CA 0.000 56.312 56.329 -0.029 0.000 1.963 178 c CB 0.000 42.495 42.510 -0.025 0.000 2.134 178 c HN 0.000 nan 8.230 nan 0.000 0.568