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 3mjh_1_A DATA FIRST_RESID 16 DATA SEQUENCE NKICQFKLVL LGESAVGKSS LVLRFVKGQF HEFQESTIGA AFLTQTVCLD DATA SEQUENCE DTTVKFEIWD TAGLERYHSL APMYYRGAQA AIVVYDITNE ESFARAKNWV DATA SEQUENCE KELQRQASPN IVIALSGNKA DLANKRAVDF QEAQSYADDN SLLFMETSAK DATA SEQUENCE TSMNVNEIFM AIAKKLPK 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 16 N HA 0.000 nan 4.740 nan 0.000 0.220 16 N C 0.000 175.508 175.510 -0.004 0.000 1.280 16 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 16 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 17 K N -0.637 119.759 120.400 -0.006 0.000 2.642 17 K HA 0.606 4.926 4.320 -0.001 0.000 0.290 17 K C -1.688 174.900 176.600 -0.020 0.000 1.006 17 K CA -0.766 55.514 56.287 -0.012 0.000 0.869 17 K CB 1.230 33.725 32.500 -0.008 0.000 1.499 17 K HN 0.405 nan 8.250 nan 0.000 0.403 18 I N 1.409 121.958 120.570 -0.036 0.000 2.406 18 I HA 0.373 4.543 4.170 -0.001 0.000 0.290 18 I C -0.906 175.155 176.117 -0.094 0.000 0.999 18 I CA -0.958 60.309 61.300 -0.055 0.000 1.124 18 I CB 1.843 39.810 38.000 -0.055 0.000 1.289 18 I HN 0.584 nan 8.210 nan 0.000 0.441 19 C N 5.064 124.289 119.300 -0.124 0.000 2.345 19 C HA 0.459 4.918 4.460 -0.001 0.000 0.323 19 C C -0.024 174.707 174.990 -0.432 0.000 1.276 19 C CA -0.653 58.197 59.018 -0.279 0.000 1.543 19 C CB 1.131 28.769 27.740 -0.169 0.000 2.211 19 C HN 0.672 nan 8.230 nan 0.000 0.493 20 Q N 1.625 121.081 119.800 -0.572 0.000 2.274 20 Q HA 0.732 5.072 4.340 -0.001 0.000 0.260 20 Q C -1.460 174.113 176.000 -0.711 0.000 0.974 20 Q CA -0.148 55.396 55.803 -0.431 0.000 0.876 20 Q CB 1.887 30.510 28.738 -0.191 0.000 1.297 20 Q HN 0.637 nan 8.270 nan 0.000 0.446 21 F N 0.545 120.530 119.950 0.059 0.000 2.581 21 F HA 0.340 4.867 4.527 -0.001 0.000 0.311 21 F C -0.175 175.781 175.800 0.260 0.000 1.113 21 F CA -0.971 57.122 58.000 0.154 0.000 0.935 21 F CB 1.677 40.783 39.000 0.177 0.000 1.232 21 F HN 0.257 nan 8.300 nan 0.000 0.445 22 K N 3.419 124.087 120.400 0.446 0.000 2.339 22 K HA 0.594 4.914 4.320 -0.001 0.000 0.286 22 K C -1.365 175.490 176.600 0.426 0.000 1.050 22 K CA -0.324 56.225 56.287 0.437 0.000 0.956 22 K CB 0.752 33.503 32.500 0.418 0.000 0.990 22 K HN 0.764 nan 8.250 nan 0.000 0.475 23 L N 5.040 126.501 121.223 0.396 0.000 2.365 23 L HA 0.554 4.894 4.340 -0.001 0.000 0.273 23 L C -1.446 175.582 176.870 0.263 0.000 1.000 23 L CA -0.869 54.137 54.840 0.277 0.000 0.819 23 L CB 1.877 44.047 42.059 0.185 0.000 1.284 23 L HN 0.482 nan 8.230 nan 0.000 0.418 24 V N 5.979 126.014 119.914 0.201 0.000 2.555 24 V HA 0.543 4.662 4.120 -0.001 0.000 0.302 24 V C -0.744 175.380 176.094 0.050 0.000 1.038 24 V CA -0.537 61.880 62.300 0.196 0.000 0.887 24 V CB 2.006 33.985 31.823 0.259 0.000 0.991 24 V HN 0.701 nan 8.190 nan 0.000 0.434 25 L N 7.307 128.539 121.223 0.014 0.000 2.282 25 L HA 0.631 4.971 4.340 -0.001 0.000 0.288 25 L C -0.592 176.172 176.870 -0.178 0.000 1.033 25 L CA -0.018 54.776 54.840 -0.078 0.000 0.807 25 L CB 1.440 43.471 42.059 -0.047 0.000 1.209 25 L HN 0.476 nan 8.230 nan 0.000 0.423 26 L N 2.775 123.820 121.223 -0.297 0.000 2.388 26 L HA 1.014 5.353 4.340 -0.001 0.000 0.264 26 L C 0.079 176.613 176.870 -0.560 0.000 0.998 26 L CA -0.619 53.835 54.840 -0.643 0.000 0.817 26 L CB 2.262 43.734 42.059 -0.980 0.000 1.338 26 L HN 0.713 nan 8.230 nan 0.000 0.414 27 G N 0.636 109.069 108.800 -0.611 0.000 2.339 27 G HA2 0.101 4.060 3.960 -0.001 0.000 0.302 27 G HA3 0.101 4.060 3.960 -0.001 0.000 0.302 27 G C -1.821 173.169 174.900 0.150 0.000 1.425 27 G CA -0.845 44.195 45.100 -0.100 0.000 0.899 27 G HN 0.631 nan 8.290 nan 0.000 0.619 28 E N 0.217 120.574 120.200 0.261 0.000 2.415 28 E HA 0.378 4.727 4.350 -0.001 0.000 0.262 28 E C 0.901 177.593 176.600 0.153 0.000 1.038 28 E CA 0.230 56.767 56.400 0.228 0.000 0.921 28 E CB 0.563 30.376 29.700 0.189 0.000 0.950 28 E HN 0.595 nan 8.360 nan 0.000 0.438 29 S N 2.519 118.306 115.700 0.146 0.000 2.558 29 S HA 0.192 4.662 4.470 -0.001 0.000 0.291 29 S C 0.534 175.194 174.600 0.100 0.000 1.306 29 S CA 0.723 58.992 58.200 0.115 0.000 1.056 29 S CB 0.114 63.388 63.200 0.122 0.000 0.836 29 S HN 1.030 nan 8.310 nan 0.000 0.504 30 A N 1.922 124.793 122.820 0.084 0.000 3.383 30 A HA -0.192 4.127 4.320 -0.001 0.000 0.264 30 A C 1.368 179.003 177.584 0.086 0.000 1.154 30 A CA 1.387 53.474 52.037 0.082 0.000 1.179 30 A CB -2.916 16.134 19.000 0.083 0.000 1.133 30 A HN 1.913 nan 8.150 nan 0.000 0.933 31 V N -3.443 116.522 119.914 0.086 0.000 2.809 31 V HA 0.446 4.566 4.120 -0.001 0.000 0.256 31 V C 1.954 178.084 176.094 0.059 0.000 1.080 31 V CA 1.774 64.123 62.300 0.082 0.000 1.102 31 V CB -0.383 31.500 31.823 0.100 0.000 0.705 31 V HN 2.538 nan 8.190 nan 0.000 0.475 32 G N -0.080 108.757 108.800 0.061 0.000 2.157 32 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.118 32 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.118 32 G C 0.454 175.384 174.900 0.050 0.000 1.032 32 G CA 0.209 45.351 45.100 0.071 0.000 0.697 32 G HN 0.465 nan 8.290 nan 0.000 0.495 33 K N 0.435 120.852 120.400 0.027 0.000 2.026 33 K HA -0.017 4.303 4.320 -0.001 0.000 0.208 33 K C 2.542 179.158 176.600 0.025 0.000 1.048 33 K CA 1.694 57.986 56.287 0.008 0.000 0.929 33 K CB -0.202 32.285 32.500 -0.022 0.000 0.713 33 K HN 0.276 nan 8.250 nan 0.000 0.439 34 S N 0.815 116.529 115.700 0.022 0.000 2.402 34 S HA -0.072 4.398 4.470 -0.001 0.000 0.229 34 S C 2.068 176.690 174.600 0.036 0.000 1.021 34 S CA 1.132 59.344 58.200 0.020 0.000 0.974 34 S CB -0.064 63.142 63.200 0.011 0.000 0.800 34 S HN 0.209 nan 8.310 nan 0.000 0.484 35 S N 1.807 117.546 115.700 0.066 0.000 2.355 35 S HA 0.073 4.543 4.470 -0.001 0.000 0.222 35 S C 1.783 176.472 174.600 0.148 0.000 1.031 35 S CA 0.634 58.913 58.200 0.131 0.000 0.993 35 S CB -0.432 62.929 63.200 0.269 0.000 0.859 35 S HN 0.344 nan 8.310 nan 0.000 0.453 36 L N 0.995 122.288 121.223 0.116 0.000 2.012 36 L HA -0.118 4.221 4.340 -0.001 0.000 0.210 36 L C 2.481 179.455 176.870 0.172 0.000 1.073 36 L CA 1.395 56.306 54.840 0.119 0.000 0.748 36 L CB -0.357 41.746 42.059 0.073 0.000 0.891 36 L HN 0.245 nan 8.230 nan 0.000 0.431 37 V N -0.436 119.563 119.914 0.141 0.000 2.453 37 V HA -0.238 3.882 4.120 -0.001 0.000 0.247 37 V C 2.304 178.423 176.094 0.042 0.000 1.048 37 V CA 1.538 63.914 62.300 0.126 0.000 1.049 37 V CB 0.109 31.980 31.823 0.080 0.000 0.672 37 V HN 0.408 nan 8.190 nan 0.000 0.457 38 L N 0.652 121.885 121.223 0.016 0.000 2.083 38 L HA -0.135 4.204 4.340 -0.001 0.000 0.209 38 L C 2.535 179.387 176.870 -0.030 0.000 1.083 38 L CA 2.542 57.359 54.840 -0.039 0.000 0.752 38 L CB -0.748 41.263 42.059 -0.079 0.000 0.899 38 L HN 0.344 nan 8.230 nan 0.000 0.433 39 R N -1.278 119.246 120.500 0.039 0.000 2.073 39 R HA -0.230 4.110 4.340 -0.001 0.000 0.234 39 R C 2.198 178.525 176.300 0.046 0.000 1.134 39 R CA 2.036 58.164 56.100 0.048 0.000 0.952 39 R CB -0.767 29.581 30.300 0.080 0.000 0.850 39 R HN 0.429 nan 8.270 nan 0.000 0.433 40 F N -0.179 119.707 119.950 -0.108 0.000 2.146 40 F HA -0.068 4.459 4.527 -0.001 0.000 0.298 40 F C 1.708 177.363 175.800 -0.242 0.000 1.096 40 F CA 1.294 59.161 58.000 -0.221 0.000 1.275 40 F CB -0.345 38.340 39.000 -0.526 0.000 1.008 40 F HN -0.126 nan 8.300 nan 0.000 0.480 41 V N 0.067 119.770 119.914 -0.353 0.000 2.446 41 V HA -0.123 3.996 4.120 -0.001 0.000 0.244 41 V C 2.047 177.963 176.094 -0.297 0.000 1.039 41 V CA 1.678 63.715 62.300 -0.439 0.000 1.045 41 V CB -0.385 31.265 31.823 -0.290 0.000 0.681 41 V HN 0.159 nan 8.190 nan 0.000 0.459 42 K N -0.583 119.704 120.400 -0.188 0.000 2.380 42 K HA 0.300 4.620 4.320 -0.001 0.000 0.198 42 K C 1.371 177.906 176.600 -0.108 0.000 1.070 42 K CA 0.764 56.969 56.287 -0.136 0.000 1.040 42 K CB 0.760 33.197 32.500 -0.105 0.000 0.903 42 K HN 0.469 nan 8.250 nan 0.000 0.549 43 G N 2.639 111.380 108.800 -0.098 0.000 2.221 43 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.265 43 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.265 43 G C -0.192 174.679 174.900 -0.048 0.000 1.041 43 G CA 0.546 45.609 45.100 -0.061 0.000 0.807 43 G HN 0.363 nan 8.290 nan 0.000 0.502 44 Q N -1.758 118.004 119.800 -0.062 0.000 2.458 44 Q HA 0.840 5.179 4.340 -0.001 0.000 0.282 44 Q C -1.064 174.895 176.000 -0.068 0.000 1.106 44 Q CA -1.051 54.695 55.803 -0.094 0.000 0.814 44 Q CB 2.387 31.022 28.738 -0.171 0.000 1.425 44 Q HN 0.546 nan 8.270 nan 0.000 0.437 45 F N 0.768 120.524 119.950 -0.324 0.000 2.622 45 F HA 0.349 4.876 4.527 -0.001 0.000 0.318 45 F C -1.813 173.787 175.800 -0.333 0.000 1.135 45 F CA -0.547 57.272 58.000 -0.301 0.000 1.015 45 F CB 1.459 40.367 39.000 -0.153 0.000 1.275 45 F HN 0.521 nan 8.300 nan 0.000 0.457 46 H N 5.671 124.210 119.070 -0.886 0.000 2.511 46 H HA 0.283 4.839 4.556 -0.001 0.000 0.328 46 H C 0.572 175.254 175.328 -1.077 0.000 1.044 46 H CA -0.558 55.042 56.048 -0.748 0.000 1.212 46 H CB 1.845 31.377 29.762 -0.383 0.000 1.428 46 H HN 0.676 nan 8.280 nan 0.000 0.483 47 E N 2.174 121.899 120.200 -0.792 0.000 2.209 47 E HA -0.108 4.241 4.350 -0.001 0.000 0.196 47 E C 0.269 176.687 176.600 -0.303 0.000 0.993 47 E CA 1.128 57.172 56.400 -0.594 0.000 0.819 47 E CB 0.116 29.419 29.700 -0.661 0.000 0.745 47 E HN 0.424 nan 8.360 nan 0.000 0.477 48 F N 0.674 120.555 119.950 -0.115 0.000 2.750 48 F HA 0.225 4.752 4.527 -0.001 0.000 0.297 48 F C 0.790 176.540 175.800 -0.083 0.000 1.138 48 F CA -1.179 56.774 58.000 -0.078 0.000 1.346 48 F CB -0.677 38.281 39.000 -0.070 0.000 0.965 48 F HN -0.203 nan 8.300 nan 0.000 0.514 49 Q N 2.105 121.919 119.800 0.025 0.000 2.304 49 Q HA -0.054 4.285 4.340 -0.001 0.000 0.315 49 Q C -0.043 175.982 176.000 0.040 0.000 1.075 49 Q CA 0.760 56.576 55.803 0.023 0.000 0.988 49 Q CB 0.342 29.065 28.738 -0.024 0.000 1.146 49 Q HN 0.431 nan 8.270 nan 0.000 0.383 50 E N 1.823 122.040 120.200 0.029 0.000 2.331 50 E HA 0.152 4.502 4.350 -0.001 0.000 0.272 50 E C -0.631 175.985 176.600 0.027 0.000 1.036 50 E CA -0.317 56.100 56.400 0.027 0.000 0.864 50 E CB 1.119 30.827 29.700 0.014 0.000 1.035 50 E HN 0.638 nan 8.360 nan 0.000 0.408 51 S N 2.024 117.744 115.700 0.035 0.000 2.563 51 S HA -0.025 4.444 4.470 -0.001 0.000 0.294 51 S C -0.191 174.417 174.600 0.014 0.000 1.279 51 S CA -0.297 57.924 58.200 0.035 0.000 1.069 51 S CB 0.231 63.466 63.200 0.058 0.000 0.828 51 S HN 0.406 nan 8.310 nan 0.000 0.497 52 T N 6.192 120.737 114.554 -0.015 0.000 2.901 52 T HA 0.298 4.648 4.350 -0.001 0.000 0.301 52 T C 0.135 174.756 174.700 -0.132 0.000 1.012 52 T CA 0.013 62.074 62.100 -0.064 0.000 1.135 52 T CB 0.069 68.883 68.868 -0.090 0.000 0.936 52 T HN 0.538 nan 8.240 nan 0.000 0.539 53 I N 3.155 123.651 120.570 -0.124 0.000 2.328 53 I HA 0.473 4.643 4.170 -0.001 0.000 0.287 53 I C 1.251 177.211 176.117 -0.262 0.000 1.012 53 I CA 0.018 61.210 61.300 -0.181 0.000 1.195 53 I CB 0.679 38.688 38.000 0.015 0.000 1.350 53 I HN 0.934 nan 8.210 nan 0.000 0.464 54 G N 5.295 113.725 108.800 -0.617 0.000 3.487 54 G HA2 -0.120 3.840 3.960 -0.001 0.000 0.295 54 G HA3 -0.120 3.840 3.960 -0.001 0.000 0.295 54 G C -0.072 174.634 174.900 -0.324 0.000 1.454 54 G CA 0.123 45.019 45.100 -0.339 0.000 1.039 54 G HN 1.265 nan 8.290 nan 0.000 0.624 55 A N -0.960 121.738 122.820 -0.203 0.000 2.594 55 A HA 0.954 5.273 4.320 -0.001 0.000 0.296 55 A C -0.345 177.271 177.584 0.055 0.000 1.061 55 A CA 0.641 52.544 52.037 -0.223 0.000 0.689 55 A CB 0.856 19.376 19.000 -0.799 0.000 1.280 55 A HN 2.488 nan 8.150 nan 0.000 0.406 56 A N 0.828 123.694 122.820 0.076 0.000 2.337 56 A HA 0.789 5.108 4.320 -0.001 0.000 0.329 56 A C -0.987 176.612 177.584 0.026 0.000 1.146 56 A CA -0.413 51.678 52.037 0.090 0.000 0.800 56 A CB 0.628 19.633 19.000 0.009 0.000 1.220 56 A HN 1.594 nan 8.150 nan 0.000 0.472 57 F N 2.301 122.086 119.950 -0.274 0.000 2.408 57 F HA 0.718 5.245 4.527 -0.001 0.000 0.344 57 F C -0.958 174.634 175.800 -0.346 0.000 1.112 57 F CA -0.648 56.964 58.000 -0.648 0.000 1.096 57 F CB 0.949 39.408 39.000 -0.901 0.000 1.129 57 F HN 0.414 nan 8.300 nan 0.000 0.486 58 L N 3.703 124.265 121.223 -1.102 0.000 2.409 58 L HA 0.675 5.014 4.340 -0.001 0.000 0.255 58 L C -0.531 175.778 176.870 -0.935 0.000 1.027 58 L CA -0.593 53.794 54.840 -0.755 0.000 0.834 58 L CB 2.330 44.158 42.059 -0.384 0.000 1.426 58 L HN 0.562 nan 8.230 nan 0.000 0.411 59 T N 0.425 114.662 114.554 -0.528 0.000 2.916 59 T HA 0.766 5.116 4.350 -0.001 0.000 0.305 59 T C -1.739 172.828 174.700 -0.222 0.000 1.119 59 T CA -0.342 61.560 62.100 -0.330 0.000 1.008 59 T CB 1.633 70.363 68.868 -0.230 0.000 1.129 59 T HN 0.631 nan 8.240 nan 0.000 0.480 60 Q N 1.230 120.954 119.800 -0.127 0.000 2.522 60 Q HA 0.645 4.985 4.340 -0.001 0.000 0.285 60 Q C -1.245 174.741 176.000 -0.023 0.000 0.982 60 Q CA -0.615 55.049 55.803 -0.232 0.000 0.805 60 Q CB 1.932 30.241 28.738 -0.714 0.000 1.457 60 Q HN 0.837 nan 8.270 nan 0.000 0.394 61 T N -1.065 113.438 114.554 -0.085 0.000 2.932 61 T HA 0.890 5.239 4.350 -0.001 0.000 0.289 61 T C -0.249 174.506 174.700 0.092 0.000 1.039 61 T CA -0.072 62.030 62.100 0.003 0.000 1.024 61 T CB 1.189 70.031 68.868 -0.044 0.000 1.090 61 T HN 1.078 nan 8.240 nan 0.000 0.496 62 V N -1.975 118.014 119.914 0.124 0.000 3.102 62 V HA 0.861 4.980 4.120 -0.001 0.000 0.312 62 V C -0.638 175.498 176.094 0.069 0.000 1.135 62 V CA -1.118 61.276 62.300 0.157 0.000 1.022 62 V CB 1.263 33.263 31.823 0.295 0.000 1.056 62 V HN 1.309 nan 8.190 nan 0.000 0.436 63 C N 4.350 123.689 119.300 0.064 0.000 2.441 63 C HA 0.932 5.392 4.460 -0.001 0.000 0.318 63 C C -0.664 174.354 174.990 0.047 0.000 1.222 63 C CA -0.289 58.753 59.018 0.040 0.000 1.474 63 C CB 0.106 27.859 27.740 0.022 0.000 2.125 63 C HN 1.332 nan 8.230 nan 0.000 0.479 64 L N 3.686 124.934 121.223 0.041 0.000 2.506 64 L HA 0.596 4.935 4.340 -0.001 0.000 0.257 64 L C -0.464 176.425 176.870 0.032 0.000 0.964 64 L CA -0.361 54.502 54.840 0.040 0.000 0.836 64 L CB 1.868 43.957 42.059 0.050 0.000 1.384 64 L HN 0.677 nan 8.230 nan 0.000 0.410 65 D N 2.285 122.701 120.400 0.027 0.000 2.701 65 D HA -0.218 4.421 4.640 -0.001 0.000 0.235 65 D C 0.006 176.319 176.300 0.021 0.000 1.155 65 D CA 1.658 55.672 54.000 0.023 0.000 0.649 65 D CB -0.558 40.257 40.800 0.026 0.000 1.050 65 D HN 1.003 nan 8.370 nan 0.000 0.425 66 D N -2.574 117.837 120.400 0.018 0.000 2.946 66 D HA -0.160 4.480 4.640 -0.001 0.000 0.202 66 D C -0.053 176.255 176.300 0.012 0.000 1.068 66 D CA 1.731 55.739 54.000 0.013 0.000 1.011 66 D CB -1.382 39.424 40.800 0.011 0.000 1.105 66 D HN 0.375 nan 8.370 nan 0.000 0.425 67 T N 1.031 115.596 114.554 0.018 0.000 2.767 67 T HA 0.440 4.790 4.350 -0.001 0.000 0.284 67 T C 0.242 174.950 174.700 0.013 0.000 0.973 67 T CA -0.338 61.773 62.100 0.018 0.000 0.996 67 T CB 1.671 70.559 68.868 0.035 0.000 0.927 67 T HN -0.132 nan 8.240 nan 0.000 0.456 68 T N 3.550 118.102 114.554 -0.002 0.000 2.727 68 T HA 0.285 4.634 4.350 -0.001 0.000 0.295 68 T C 0.247 174.928 174.700 -0.033 0.000 0.915 68 T CA -0.367 61.723 62.100 -0.016 0.000 1.066 68 T CB 0.147 69.000 68.868 -0.025 0.000 0.891 68 T HN 0.319 nan 8.240 nan 0.000 0.516 69 V N 5.409 125.295 119.914 -0.048 0.000 2.333 69 V HA 0.336 4.455 4.120 -0.001 0.000 0.274 69 V C 0.400 176.342 176.094 -0.254 0.000 1.028 69 V CA -0.683 61.548 62.300 -0.115 0.000 0.851 69 V CB 1.058 32.806 31.823 -0.124 0.000 1.000 69 V HN 0.688 nan 8.190 nan 0.000 0.456 70 K N 4.949 125.221 120.400 -0.214 0.000 2.263 70 K HA 0.494 4.814 4.320 -0.001 0.000 0.272 70 K C -1.295 175.234 176.600 -0.117 0.000 1.033 70 K CA -0.533 55.663 56.287 -0.151 0.000 0.884 70 K CB 0.656 33.112 32.500 -0.073 0.000 1.107 70 K HN 0.417 nan 8.250 nan 0.000 0.460 71 F N 2.736 122.782 119.950 0.160 0.000 2.411 71 F HA 0.208 4.734 4.527 -0.000 0.000 0.350 71 F C 0.643 176.475 175.800 0.054 0.000 1.114 71 F CA -0.445 57.661 58.000 0.177 0.000 1.135 71 F CB 1.152 40.283 39.000 0.217 0.000 1.120 71 F HN 0.368 nan 8.300 nan 0.000 0.495 72 E N 4.896 125.267 120.200 0.286 0.000 2.046 72 E HA 0.355 4.704 4.350 -0.001 0.000 0.279 72 E C -0.655 175.971 176.600 0.043 0.000 0.989 72 E CA -0.262 56.223 56.400 0.142 0.000 0.798 72 E CB 1.188 31.122 29.700 0.391 0.000 1.086 72 E HN 0.482 nan 8.360 nan 0.000 0.399 73 I N 2.691 123.036 120.570 -0.374 0.000 2.354 73 I HA 0.262 4.432 4.170 -0.001 0.000 0.292 73 I C -0.600 175.291 176.117 -0.377 0.000 0.989 73 I CA -0.696 60.475 61.300 -0.215 0.000 1.188 73 I CB 0.958 38.863 38.000 -0.159 0.000 1.342 73 I HN 0.380 nan 8.210 nan 0.000 0.457 74 W N 5.152 126.513 121.300 0.102 0.000 2.278 74 W HA 0.263 4.922 4.660 -0.001 0.000 0.317 74 W C -0.128 176.363 176.519 -0.046 0.000 1.030 74 W CA -0.504 56.888 57.345 0.077 0.000 1.334 74 W CB 0.945 30.509 29.460 0.175 0.000 1.215 74 W HN 0.347 nan 8.180 nan 0.000 0.405 75 D N 3.439 123.901 120.400 0.104 0.000 2.411 75 D HA 0.100 4.739 4.640 -0.001 0.000 0.225 75 D C 0.347 176.612 176.300 -0.059 0.000 1.156 75 D CA -0.058 53.947 54.000 0.007 0.000 0.874 75 D CB 0.648 41.435 40.800 -0.022 0.000 1.034 75 D HN 0.242 nan 8.370 nan 0.000 0.502 76 T N 0.702 115.190 114.554 -0.110 0.000 2.904 76 T HA 0.608 4.958 4.350 -0.001 0.000 0.290 76 T C 0.494 175.094 174.700 -0.167 0.000 1.018 76 T CA -0.974 61.005 62.100 -0.202 0.000 1.075 76 T CB 1.413 70.174 68.868 -0.179 0.000 0.986 76 T HN 0.387 nan 8.240 nan 0.000 0.523 77 A N 1.623 124.304 122.820 -0.232 0.000 2.492 77 A HA 0.537 4.856 4.320 -0.001 0.000 0.254 77 A C 1.529 179.103 177.584 -0.017 0.000 1.091 77 A CA -0.183 51.721 52.037 -0.221 0.000 0.768 77 A CB -0.344 18.249 19.000 -0.677 0.000 1.028 77 A HN 1.175 nan 8.150 nan 0.000 0.498 78 G N 2.201 111.037 108.800 0.061 0.000 2.623 78 G HA2 0.160 4.120 3.960 -0.001 0.000 0.214 78 G HA3 0.160 4.120 3.960 -0.001 0.000 0.214 78 G C 0.646 175.707 174.900 0.269 0.000 1.138 78 G CA -0.234 44.961 45.100 0.158 0.000 0.794 78 G HN 0.644 nan 8.290 nan 0.000 0.535 79 L N 0.820 122.227 121.223 0.307 0.000 2.559 79 L HA 0.012 4.351 4.340 -0.001 0.000 0.282 79 L C 1.873 178.918 176.870 0.292 0.000 1.232 79 L CA -0.367 54.657 54.840 0.307 0.000 0.885 79 L CB 0.817 43.097 42.059 0.369 0.000 1.131 79 L HN 0.167 nan 8.230 nan 0.000 0.498 80 E N 2.574 122.876 120.200 0.171 0.000 2.160 80 E HA -0.239 4.111 4.350 -0.001 0.000 0.195 80 E C 2.033 178.703 176.600 0.116 0.000 0.991 80 E CA 1.703 58.186 56.400 0.138 0.000 0.810 80 E CB 0.067 29.815 29.700 0.080 0.000 0.742 80 E HN 0.584 nan 8.360 nan 0.000 0.466 81 R N -0.903 119.594 120.500 -0.005 0.000 2.241 81 R HA -0.160 4.180 4.340 -0.001 0.000 0.224 81 R C 0.915 177.095 176.300 -0.200 0.000 1.101 81 R CA 1.472 57.475 56.100 -0.160 0.000 0.995 81 R CB -0.511 29.594 30.300 -0.325 0.000 0.870 81 R HN 0.259 nan 8.270 nan 0.000 0.463 82 Y N -0.342 120.053 120.300 0.159 0.000 2.458 82 Y HA 0.146 4.696 4.550 0.000 0.000 0.256 82 Y C 1.913 177.979 175.900 0.277 0.000 1.159 82 Y CA -0.234 57.975 58.100 0.182 0.000 1.261 82 Y CB -0.339 38.215 38.460 0.156 0.000 1.119 82 Y HN 0.230 nan 8.280 nan 0.000 0.524 83 H N 0.134 119.374 119.070 0.284 0.000 2.353 83 H HA -0.210 4.345 4.556 -0.001 0.000 0.298 83 H C 2.230 177.708 175.328 0.250 0.000 1.103 83 H CA 1.548 57.777 56.048 0.301 0.000 1.293 83 H CB 0.319 30.156 29.762 0.125 0.000 1.372 83 H HN 0.365 nan 8.280 nan 0.000 0.501 84 S N -0.307 115.550 115.700 0.262 0.000 2.561 84 S HA -0.033 4.436 4.470 -0.001 0.000 0.225 84 S C 1.966 176.636 174.600 0.116 0.000 0.977 84 S CA 0.330 58.594 58.200 0.107 0.000 0.926 84 S CB -0.102 63.113 63.200 0.024 0.000 0.769 84 S HN 0.417 nan 8.310 nan 0.000 0.533 85 L N 0.470 121.817 121.223 0.206 0.000 2.375 85 L HA 0.211 4.550 4.340 -0.001 0.000 0.215 85 L C 2.890 179.867 176.870 0.179 0.000 1.108 85 L CA 0.683 55.629 54.840 0.176 0.000 0.830 85 L CB -0.567 41.674 42.059 0.303 0.000 0.959 85 L HN 0.458 nan 8.230 nan 0.000 0.457 86 A N 1.244 124.230 122.820 0.277 0.000 1.892 86 A HA -0.160 4.159 4.320 -0.001 0.000 0.218 86 A C -0.290 177.159 177.584 -0.226 0.000 1.188 86 A CA 1.705 53.891 52.037 0.249 0.000 0.631 86 A CB -1.779 17.548 19.000 0.545 0.000 0.822 86 A HN 0.277 nan 8.150 nan 0.000 0.447 87 P HA -0.146 nan 4.420 nan 0.000 0.219 87 P C 1.669 178.567 177.300 -0.669 0.000 1.146 87 P CA 1.227 63.682 63.100 -1.075 0.000 0.808 87 P CB -0.152 31.296 31.700 -0.421 0.000 0.779 88 M N -2.234 117.095 119.600 -0.452 0.000 2.175 88 M HA -0.170 4.309 4.480 -0.001 0.000 0.264 88 M C 1.371 177.295 176.300 -0.626 0.000 1.063 88 M CA 1.893 56.884 55.300 -0.514 0.000 1.119 88 M CB -0.257 31.984 32.600 -0.599 0.000 1.377 88 M HN -0.076 nan 8.290 nan 0.000 0.415 89 Y N -1.149 118.953 120.300 -0.330 0.000 2.420 89 Y HA -0.149 4.400 4.550 -0.001 0.000 0.292 89 Y C 1.850 177.703 175.900 -0.079 0.000 1.119 89 Y CA 1.050 58.960 58.100 -0.318 0.000 1.229 89 Y CB -0.575 37.737 38.460 -0.247 0.000 1.026 89 Y HN 0.459 nan 8.280 nan 0.000 0.554 90 Y N -0.801 119.568 120.300 0.113 0.000 2.466 90 Y HA 0.326 4.875 4.550 -0.001 0.000 0.272 90 Y C 0.842 176.794 175.900 0.088 0.000 1.169 90 Y CA -1.332 56.839 58.100 0.119 0.000 1.285 90 Y CB -0.660 37.874 38.460 0.123 0.000 1.078 90 Y HN -0.233 nan 8.280 nan 0.000 0.523 91 R N 1.898 122.452 120.500 0.091 0.000 2.480 91 R HA 0.166 4.506 4.340 -0.001 0.000 0.303 91 R C 1.201 177.577 176.300 0.127 0.000 0.985 91 R CA 1.287 57.442 56.100 0.091 0.000 1.051 91 R CB -0.429 29.844 30.300 -0.045 0.000 0.935 91 R HN 0.849 nan 8.270 nan 0.000 0.410 92 G N 2.387 111.279 108.800 0.154 0.000 2.175 92 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.265 92 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.265 92 G C 0.140 175.160 174.900 0.200 0.000 0.979 92 G CA 0.320 45.511 45.100 0.152 0.000 0.663 92 G HN 0.903 nan 8.290 nan 0.000 0.533 93 A N -0.622 122.339 122.820 0.235 0.000 2.450 93 A HA 0.644 4.963 4.320 -0.001 0.000 0.255 93 A C 1.052 178.767 177.584 0.218 0.000 1.096 93 A CA 0.987 53.181 52.037 0.263 0.000 0.778 93 A CB 0.375 19.546 19.000 0.286 0.000 1.031 93 A HN 0.498 nan 8.150 nan 0.000 0.494 94 Q N 0.688 120.637 119.800 0.248 0.000 2.384 94 Q HA 0.396 4.736 4.340 -0.001 0.000 0.207 94 Q C 0.345 176.418 176.000 0.121 0.000 0.904 94 Q CA 0.945 56.874 55.803 0.210 0.000 0.933 94 Q CB 0.566 29.516 28.738 0.352 0.000 1.077 94 Q HN 0.875 nan 8.270 nan 0.000 0.522 95 A N -0.034 122.869 122.820 0.139 0.000 2.539 95 A HA 0.880 5.199 4.320 -0.001 0.000 0.296 95 A C -1.548 176.064 177.584 0.048 0.000 1.073 95 A CA -0.460 51.611 52.037 0.058 0.000 0.700 95 A CB 1.538 20.569 19.000 0.053 0.000 1.296 95 A HN 0.098 nan 8.150 nan 0.000 0.405 96 A N 0.910 123.716 122.820 -0.022 0.000 2.498 96 A HA 0.820 5.139 4.320 -0.001 0.000 0.298 96 A C -1.144 176.368 177.584 -0.120 0.000 1.075 96 A CA -0.422 51.589 52.037 -0.045 0.000 0.714 96 A CB 0.988 19.968 19.000 -0.033 0.000 1.299 96 A HN 0.809 nan 8.150 nan 0.000 0.407 97 I N 1.875 122.356 120.570 -0.149 0.000 2.382 97 I HA 0.360 4.529 4.170 -0.001 0.000 0.286 97 I C -0.838 175.206 176.117 -0.122 0.000 1.002 97 I CA -0.858 60.332 61.300 -0.183 0.000 1.135 97 I CB 1.837 39.649 38.000 -0.314 0.000 1.288 97 I HN 0.295 nan 8.210 nan 0.000 0.448 98 V N 7.311 127.192 119.914 -0.054 0.000 2.383 98 V HA 0.349 4.469 4.120 -0.001 0.000 0.275 98 V C 0.142 176.273 176.094 0.062 0.000 1.036 98 V CA -0.599 61.694 62.300 -0.012 0.000 0.889 98 V CB 1.671 33.539 31.823 0.075 0.000 0.985 98 V HN 0.396 nan 8.190 nan 0.000 0.459 99 V N 6.255 126.192 119.914 0.039 0.000 2.513 99 V HA 0.577 4.697 4.120 -0.001 0.000 0.299 99 V C -0.490 175.716 176.094 0.186 0.000 1.035 99 V CA -0.644 61.688 62.300 0.053 0.000 0.889 99 V CB 1.338 33.147 31.823 -0.023 0.000 0.988 99 V HN 0.878 nan 8.190 nan 0.000 0.440 100 Y N 0.947 121.323 120.300 0.126 0.000 2.693 100 Y HA 0.839 5.389 4.550 -0.001 0.000 0.331 100 Y C -0.750 175.222 175.900 0.121 0.000 1.092 100 Y CA -1.538 56.652 58.100 0.150 0.000 1.131 100 Y CB 1.429 40.035 38.460 0.243 0.000 1.318 100 Y HN 0.505 nan 8.280 nan 0.000 0.510 101 D N 1.449 121.988 120.400 0.233 0.000 2.381 101 D HA 0.175 4.815 4.640 -0.001 0.000 0.235 101 D C 0.808 177.234 176.300 0.210 0.000 1.068 101 D CA -0.670 53.395 54.000 0.108 0.000 0.832 101 D CB 1.235 42.111 40.800 0.127 0.000 1.101 101 D HN 0.799 nan 8.370 nan 0.000 0.515 102 I N 1.630 122.245 120.570 0.075 0.000 2.530 102 I HA -0.142 4.028 4.170 -0.001 0.000 0.257 102 I C 1.434 177.632 176.117 0.135 0.000 1.179 102 I CA 1.534 62.934 61.300 0.167 0.000 1.440 102 I CB -0.490 37.563 38.000 0.088 0.000 1.087 102 I HN 0.350 nan 8.210 nan 0.000 0.440 103 T N -1.863 112.753 114.554 0.102 0.000 3.129 103 T HA 0.089 4.438 4.350 -0.001 0.000 0.251 103 T C 0.643 175.397 174.700 0.091 0.000 1.117 103 T CA -0.137 62.012 62.100 0.081 0.000 1.034 103 T CB -0.537 68.368 68.868 0.063 0.000 0.968 103 T HN 0.418 nan 8.240 nan 0.000 0.526 104 N N 1.103 119.881 118.700 0.130 0.000 2.576 104 N HA 0.220 4.959 4.740 -0.001 0.000 0.269 104 N C 0.285 175.885 175.510 0.149 0.000 1.058 104 N CA -0.319 52.807 53.050 0.127 0.000 0.860 104 N CB 2.069 40.635 38.487 0.132 0.000 1.249 104 N HN 0.231 nan 8.380 nan 0.000 0.525 105 E N 1.855 122.115 120.200 0.099 0.000 2.150 105 E HA -0.125 4.225 4.350 -0.001 0.000 0.193 105 E C 1.170 177.834 176.600 0.107 0.000 0.985 105 E CA 1.211 57.667 56.400 0.092 0.000 0.814 105 E CB 0.236 29.965 29.700 0.047 0.000 0.752 105 E HN 0.579 nan 8.360 nan 0.000 0.466 106 E N 0.237 120.483 120.200 0.077 0.000 2.106 106 E HA -0.173 4.176 4.350 -0.001 0.000 0.192 106 E C 2.002 178.639 176.600 0.062 0.000 0.984 106 E CA 1.402 57.831 56.400 0.048 0.000 0.806 106 E CB -0.256 29.467 29.700 0.038 0.000 0.750 106 E HN 0.353 nan 8.360 nan 0.000 0.458 107 S N -0.063 115.710 115.700 0.122 0.000 2.400 107 S HA -0.175 4.294 4.470 -0.001 0.000 0.232 107 S C 1.979 176.690 174.600 0.186 0.000 1.025 107 S CA 1.058 59.361 58.200 0.172 0.000 0.993 107 S CB -0.746 62.590 63.200 0.227 0.000 0.808 107 S HN 0.352 nan 8.310 nan 0.000 0.478 108 F N 2.682 122.595 119.950 -0.062 0.000 2.259 108 F HA 0.307 4.833 4.527 -0.001 0.000 0.298 108 F C 2.396 178.018 175.800 -0.296 0.000 1.088 108 F CA 0.359 58.141 58.000 -0.363 0.000 1.358 108 F CB -0.828 37.773 39.000 -0.664 0.000 1.040 108 F HN 0.291 nan 8.300 nan 0.000 0.505 109 A N 0.519 123.163 122.820 -0.293 0.000 1.873 109 A HA -0.181 4.138 4.320 -0.001 0.000 0.215 109 A C 2.224 179.636 177.584 -0.287 0.000 1.186 109 A CA 1.685 53.512 52.037 -0.350 0.000 0.616 109 A CB -0.740 18.156 19.000 -0.172 0.000 0.823 109 A HN 0.354 nan 8.150 nan 0.000 0.442 110 R N 0.176 120.588 120.500 -0.147 0.000 2.096 110 R HA -0.032 4.308 4.340 -0.001 0.000 0.235 110 R C 2.103 178.392 176.300 -0.019 0.000 1.127 110 R CA 1.770 57.811 56.100 -0.098 0.000 0.968 110 R CB -0.775 29.530 30.300 0.008 0.000 0.861 110 R HN 0.417 nan 8.270 nan 0.000 0.440 111 A N 0.777 123.597 122.820 0.000 0.000 1.877 111 A HA -0.174 4.145 4.320 -0.001 0.000 0.216 111 A C 1.933 179.487 177.584 -0.051 0.000 1.186 111 A CA 1.729 53.818 52.037 0.086 0.000 0.620 111 A CB -0.428 18.619 19.000 0.077 0.000 0.822 111 A HN 0.365 nan 8.150 nan 0.000 0.443 112 K N -0.330 119.835 120.400 -0.390 0.000 2.103 112 K HA -0.139 4.180 4.320 -0.001 0.000 0.207 112 K C 1.574 178.102 176.600 -0.120 0.000 1.048 112 K CA 1.395 57.458 56.287 -0.374 0.000 0.930 112 K CB -0.279 31.760 32.500 -0.769 0.000 0.716 112 K HN 0.391 nan 8.250 nan 0.000 0.444 113 N N 0.010 118.613 118.700 -0.162 0.000 2.309 113 N HA -0.125 4.615 4.740 -0.001 0.000 0.182 113 N C 1.451 176.898 175.510 -0.104 0.000 1.018 113 N CA 0.942 53.901 53.050 -0.153 0.000 0.876 113 N CB -0.167 38.177 38.487 -0.238 0.000 0.972 113 N HN 0.324 nan 8.380 nan 0.000 0.434 114 W N 0.787 122.064 121.300 -0.040 0.000 2.409 114 W HA -0.048 4.612 4.660 0.000 0.000 0.299 114 W C 2.192 178.698 176.519 -0.023 0.000 1.203 114 W CA 0.210 57.545 57.345 -0.016 0.000 1.298 114 W CB -0.407 29.045 29.460 -0.014 0.000 1.127 114 W HN -0.198 nan 8.180 nan 0.000 0.528 115 V N 0.773 120.825 119.914 0.231 0.000 2.332 115 V HA -0.352 3.768 4.120 -0.001 0.000 0.248 115 V C 2.245 178.388 176.094 0.080 0.000 1.055 115 V CA 1.964 64.348 62.300 0.139 0.000 1.038 115 V CB -0.809 31.124 31.823 0.183 0.000 0.651 115 V HN 0.159 nan 8.190 nan 0.000 0.450 116 K N -0.229 120.214 120.400 0.071 0.000 2.002 116 K HA -0.250 4.069 4.320 -0.001 0.000 0.209 116 K C 2.298 178.914 176.600 0.027 0.000 1.048 116 K CA 1.948 58.255 56.287 0.033 0.000 0.930 116 K CB -0.172 32.334 32.500 0.010 0.000 0.714 116 K HN 0.578 nan 8.250 nan 0.000 0.438 117 E N 0.754 120.983 120.200 0.049 0.000 2.097 117 E HA -0.224 4.125 4.350 -0.001 0.000 0.196 117 E C 2.018 178.617 176.600 -0.003 0.000 1.000 117 E CA 1.207 57.649 56.400 0.071 0.000 0.804 117 E CB -0.056 29.747 29.700 0.171 0.000 0.740 117 E HN 0.259 nan 8.360 nan 0.000 0.454 118 L N 0.253 121.447 121.223 -0.047 0.000 2.046 118 L HA -0.229 4.110 4.340 -0.001 0.000 0.208 118 L C 2.797 179.613 176.870 -0.090 0.000 1.077 118 L CA 1.502 56.234 54.840 -0.179 0.000 0.747 118 L CB -0.452 41.524 42.059 -0.139 0.000 0.896 118 L HN 0.254 nan 8.230 nan 0.000 0.432 119 Q N -0.340 119.438 119.800 -0.037 0.000 2.096 119 Q HA -0.209 4.131 4.340 -0.001 0.000 0.204 119 Q C 2.376 178.369 176.000 -0.010 0.000 0.982 119 Q CA 1.595 57.384 55.803 -0.023 0.000 0.850 119 Q CB -0.015 28.712 28.738 -0.018 0.000 0.901 119 Q HN 0.434 nan 8.270 nan 0.000 0.422 120 R N -0.284 120.216 120.500 0.000 0.000 2.093 120 R HA -0.044 4.295 4.340 -0.001 0.000 0.224 120 R C 1.725 178.046 176.300 0.035 0.000 1.101 120 R CA 1.117 57.227 56.100 0.017 0.000 0.979 120 R CB 0.186 30.499 30.300 0.022 0.000 0.877 120 R HN 0.305 nan 8.270 nan 0.000 0.441 121 Q N -0.978 118.847 119.800 0.042 0.000 2.211 121 Q HA 0.306 4.646 4.340 -0.001 0.000 0.242 121 Q C -0.057 176.030 176.000 0.145 0.000 0.825 121 Q CA -0.174 55.699 55.803 0.117 0.000 0.951 121 Q CB 1.539 30.412 28.738 0.225 0.000 1.130 121 Q HN 0.120 nan 8.270 nan 0.000 0.496 122 A N 1.053 123.880 122.820 0.011 0.000 2.242 122 A HA 0.484 4.804 4.320 -0.001 0.000 0.304 122 A C 0.141 177.763 177.584 0.062 0.000 1.100 122 A CA -0.398 51.657 52.037 0.030 0.000 0.860 122 A CB 0.720 19.634 19.000 -0.142 0.000 1.168 122 A HN 0.071 nan 8.150 nan 0.000 0.503 123 S N 1.836 117.590 115.700 0.089 0.000 2.558 123 S HA 0.132 4.602 4.470 -0.001 0.000 0.293 123 S C -1.216 173.414 174.600 0.049 0.000 1.292 123 S CA -0.230 58.016 58.200 0.077 0.000 1.063 123 S CB 0.378 63.636 63.200 0.096 0.000 0.831 123 S HN 0.598 nan 8.310 nan 0.000 0.499 124 P HA -0.147 nan 4.420 nan 0.000 0.219 124 P C 0.734 178.050 177.300 0.026 0.000 1.146 124 P CA 1.116 64.233 63.100 0.028 0.000 0.808 124 P CB -0.115 31.602 31.700 0.028 0.000 0.779 125 N N -0.175 118.549 118.700 0.040 0.000 2.461 125 N HA -0.049 4.691 4.740 -0.001 0.000 0.188 125 N C 0.808 176.336 175.510 0.030 0.000 1.134 125 N CA -0.271 52.802 53.050 0.038 0.000 0.878 125 N CB -1.278 37.244 38.487 0.057 0.000 0.972 125 N HN 0.206 nan 8.380 nan 0.000 0.456 126 I N 1.385 121.973 120.570 0.030 0.000 2.826 126 I HA -0.092 4.077 4.170 -0.001 0.000 0.295 126 I C -0.470 175.643 176.117 -0.006 0.000 1.213 126 I CA -0.001 61.312 61.300 0.023 0.000 1.436 126 I CB 0.582 38.593 38.000 0.018 0.000 1.348 126 I HN -0.172 nan 8.210 nan 0.000 0.570 127 V N 9.252 129.155 119.914 -0.019 0.000 2.385 127 V HA 0.274 4.394 4.120 -0.001 0.000 0.269 127 V C 0.309 176.374 176.094 -0.050 0.000 1.043 127 V CA -0.263 62.011 62.300 -0.043 0.000 0.906 127 V CB 0.910 32.691 31.823 -0.070 0.000 0.995 127 V HN 0.436 nan 8.190 nan 0.000 0.467 128 I N 4.617 125.158 120.570 -0.049 0.000 2.354 128 I HA 0.670 4.839 4.170 -0.001 0.000 0.292 128 I C 0.444 176.528 176.117 -0.055 0.000 0.989 128 I CA -0.302 60.968 61.300 -0.050 0.000 1.188 128 I CB 1.649 39.629 38.000 -0.034 0.000 1.342 128 I HN 0.635 nan 8.210 nan 0.000 0.457 129 A N 6.703 129.473 122.820 -0.083 0.000 2.324 129 A HA 0.772 5.092 4.320 -0.001 0.000 0.330 129 A C -1.068 176.508 177.584 -0.013 0.000 1.165 129 A CA -0.501 51.486 52.037 -0.083 0.000 0.813 129 A CB 1.343 20.218 19.000 -0.208 0.000 1.197 129 A HN 0.603 nan 8.150 nan 0.000 0.484 130 L N 2.139 123.419 121.223 0.095 0.000 2.305 130 L HA 0.638 4.978 4.340 -0.001 0.000 0.284 130 L C 0.139 177.146 176.870 0.228 0.000 1.013 130 L CA 0.123 55.109 54.840 0.244 0.000 0.819 130 L CB 1.728 44.039 42.059 0.420 0.000 1.227 130 L HN 0.601 nan 8.230 nan 0.000 0.417 131 S N 3.518 119.280 115.700 0.103 0.000 2.438 131 S HA 0.706 5.176 4.470 -0.001 0.000 0.316 131 S C 0.176 174.629 174.600 -0.245 0.000 1.084 131 S CA -0.279 57.873 58.200 -0.080 0.000 1.107 131 S CB 0.714 63.819 63.200 -0.158 0.000 0.981 131 S HN 0.946 nan 8.310 nan 0.000 0.466 132 G N 4.376 112.979 108.800 -0.328 0.000 2.807 132 G HA2 0.238 4.197 3.960 -0.001 0.000 0.316 132 G HA3 0.238 4.197 3.960 -0.001 0.000 0.316 132 G C -0.028 174.611 174.900 -0.434 0.000 0.900 132 G CA -0.583 44.038 45.100 -0.798 0.000 1.499 132 G HN 0.702 nan 8.290 nan 0.000 0.484 133 N N 1.137 119.599 118.700 -0.398 0.000 2.434 133 N HA 0.254 4.993 4.740 -0.001 0.000 0.266 133 N C 0.834 176.268 175.510 -0.126 0.000 1.223 133 N CA -0.433 52.499 53.050 -0.197 0.000 0.972 133 N CB 0.450 38.861 38.487 -0.128 0.000 1.207 133 N HN 0.457 nan 8.380 nan 0.000 0.525 134 K N -0.864 119.487 120.400 -0.082 0.000 3.230 134 K HA -0.199 4.120 4.320 -0.001 0.000 0.285 134 K C 0.195 176.765 176.600 -0.049 0.000 1.196 134 K CA 0.633 56.890 56.287 -0.050 0.000 0.838 134 K CB -2.099 30.399 32.500 -0.004 0.000 1.262 134 K HN 0.518 nan 8.250 nan 0.000 0.492 135 A N 1.469 124.248 122.820 -0.068 0.000 2.216 135 A HA -0.157 4.162 4.320 -0.001 0.000 0.214 135 A C 1.835 179.392 177.584 -0.046 0.000 1.160 135 A CA 1.483 53.493 52.037 -0.045 0.000 0.725 135 A CB -0.262 18.708 19.000 -0.050 0.000 0.784 135 A HN 0.583 nan 8.150 nan 0.000 0.472 136 D N -0.046 120.316 120.400 -0.064 0.000 2.312 136 D HA -0.084 4.556 4.640 -0.001 0.000 0.211 136 D C 0.951 177.230 176.300 -0.036 0.000 0.964 136 D CA 0.508 54.470 54.000 -0.063 0.000 0.877 136 D CB -0.232 40.510 40.800 -0.096 0.000 0.924 136 D HN 0.496 nan 8.370 nan 0.000 0.515 137 L N 0.915 122.125 121.223 -0.021 0.000 2.928 137 L HA 0.336 4.675 4.340 -0.001 0.000 0.236 137 L C 1.911 178.785 176.870 0.006 0.000 1.290 137 L CA -0.403 54.435 54.840 -0.002 0.000 1.099 137 L CB 0.299 42.364 42.059 0.011 0.000 1.437 137 L HN -0.041 nan 8.230 nan 0.000 0.493 138 A N 1.071 123.892 122.820 0.000 0.000 2.067 138 A HA -0.183 4.137 4.320 -0.001 0.000 0.219 138 A C 2.091 179.682 177.584 0.012 0.000 1.158 138 A CA 1.507 53.550 52.037 0.009 0.000 0.661 138 A CB -0.402 18.599 19.000 0.002 0.000 0.801 138 A HN 0.702 nan 8.150 nan 0.000 0.452 139 N N 0.028 118.733 118.700 0.008 0.000 2.550 139 N HA -0.102 4.638 4.740 -0.001 0.000 0.186 139 N C 0.614 176.133 175.510 0.015 0.000 1.110 139 N CA 0.965 54.021 53.050 0.010 0.000 0.912 139 N CB -0.201 38.290 38.487 0.006 0.000 0.968 139 N HN 0.519 nan 8.380 nan 0.000 0.448 140 K N 0.446 120.858 120.400 0.020 0.000 2.455 140 K HA 0.155 4.474 4.320 -0.001 0.000 0.206 140 K C 0.151 176.770 176.600 0.032 0.000 1.027 140 K CA -0.539 55.764 56.287 0.026 0.000 1.113 140 K CB 0.786 33.304 32.500 0.029 0.000 0.850 140 K HN 0.082 nan 8.250 nan 0.000 0.503 141 R N 1.082 121.601 120.500 0.032 0.000 2.523 141 R HA -0.068 4.272 4.340 -0.001 0.000 0.281 141 R C 0.380 176.702 176.300 0.036 0.000 0.969 141 R CA 0.532 56.657 56.100 0.041 0.000 1.093 141 R CB 0.519 30.844 30.300 0.043 0.000 0.917 141 R HN 0.285 nan 8.270 nan 0.000 0.408 142 A N 4.719 127.564 122.820 0.041 0.000 2.127 142 A HA 0.183 4.503 4.320 -0.001 0.000 0.204 142 A C -0.055 177.526 177.584 -0.005 0.000 1.243 142 A CA -0.069 51.983 52.037 0.025 0.000 0.887 142 A CB 0.665 19.687 19.000 0.038 0.000 0.933 142 A HN 0.419 nan 8.150 nan 0.000 0.479 143 V N 2.213 122.122 119.914 -0.009 0.000 2.333 143 V HA 0.237 4.357 4.120 -0.001 0.000 0.274 143 V C -0.692 175.355 176.094 -0.078 0.000 1.028 143 V CA -0.810 61.413 62.300 -0.129 0.000 0.851 143 V CB 0.921 32.599 31.823 -0.242 0.000 1.000 143 V HN 0.448 nan 8.190 nan 0.000 0.456 144 D N 2.529 122.871 120.400 -0.098 0.000 2.455 144 D HA 0.009 4.648 4.640 -0.001 0.000 0.241 144 D C 0.797 177.100 176.300 0.006 0.000 1.138 144 D CA 0.129 54.123 54.000 -0.012 0.000 0.877 144 D CB 0.621 41.411 40.800 -0.017 0.000 1.187 144 D HN 0.397 nan 8.370 nan 0.000 0.451 145 F N 2.748 122.706 119.950 0.013 0.000 2.091 145 F HA -0.252 4.275 4.527 -0.001 0.000 0.299 145 F C 2.088 177.912 175.800 0.040 0.000 1.103 145 F CA 1.636 59.698 58.000 0.103 0.000 1.228 145 F CB -0.025 39.055 39.000 0.133 0.000 0.984 145 F HN 0.438 nan 8.300 nan 0.000 0.477 146 Q N 0.598 120.518 119.800 0.201 0.000 2.224 146 Q HA -0.182 4.158 4.340 -0.001 0.000 0.203 146 Q C 2.115 178.066 176.000 -0.082 0.000 0.970 146 Q CA 1.695 57.557 55.803 0.097 0.000 0.865 146 Q CB -0.358 28.472 28.738 0.154 0.000 0.922 146 Q HN 0.697 nan 8.270 nan 0.000 0.445 147 E N -0.933 119.190 120.200 -0.129 0.000 2.051 147 E HA -0.195 4.155 4.350 -0.001 0.000 0.192 147 E C 1.676 178.119 176.600 -0.263 0.000 0.991 147 E CA 1.146 57.447 56.400 -0.165 0.000 0.799 147 E CB -0.176 29.407 29.700 -0.194 0.000 0.748 147 E HN 0.370 nan 8.360 nan 0.000 0.449 148 A N 0.555 123.051 122.820 -0.540 0.000 1.930 148 A HA -0.214 4.106 4.320 -0.001 0.000 0.217 148 A C 2.156 179.225 177.584 -0.859 0.000 1.175 148 A CA 1.626 53.206 52.037 -0.762 0.000 0.627 148 A CB -0.605 17.738 19.000 -1.095 0.000 0.815 148 A HN 0.327 nan 8.150 nan 0.000 0.443 149 Q N 0.288 119.562 119.800 -0.876 0.000 2.084 149 Q HA -0.102 4.238 4.340 -0.001 0.000 0.202 149 Q C 2.213 178.094 176.000 -0.199 0.000 0.978 149 Q CA 2.229 57.736 55.803 -0.495 0.000 0.844 149 Q CB -0.504 28.074 28.738 -0.268 0.000 0.898 149 Q HN 0.540 nan 8.270 nan 0.000 0.426 150 S N -0.712 114.909 115.700 -0.132 0.000 2.368 150 S HA -0.147 4.322 4.470 -0.001 0.000 0.225 150 S C 1.517 176.109 174.600 -0.013 0.000 1.030 150 S CA 1.149 59.325 58.200 -0.040 0.000 0.999 150 S CB -0.551 62.643 63.200 -0.010 0.000 0.844 150 S HN 0.596 nan 8.310 nan 0.000 0.459 151 Y N 2.329 122.558 120.300 -0.119 0.000 2.200 151 Y HA -0.060 4.490 4.550 -0.000 0.000 0.290 151 Y C 2.336 178.182 175.900 -0.091 0.000 1.137 151 Y CA 0.914 58.965 58.100 -0.081 0.000 1.163 151 Y CB -0.792 37.656 38.460 -0.020 0.000 0.988 151 Y HN 0.200 nan 8.280 nan 0.000 0.518 152 A N 0.343 123.055 122.820 -0.179 0.000 1.858 152 A HA -0.200 4.119 4.320 -0.001 0.000 0.216 152 A C 1.969 179.461 177.584 -0.154 0.000 1.190 152 A CA 2.040 53.969 52.037 -0.180 0.000 0.617 152 A CB -1.023 17.945 19.000 -0.054 0.000 0.827 152 A HN 0.513 nan 8.150 nan 0.000 0.443 153 D N 0.326 120.669 120.400 -0.096 0.000 2.116 153 D HA -0.145 4.494 4.640 -0.001 0.000 0.193 153 D C 1.239 177.483 176.300 -0.094 0.000 0.998 153 D CA 1.611 55.574 54.000 -0.062 0.000 0.836 153 D CB -0.541 40.243 40.800 -0.026 0.000 0.951 153 D HN 0.385 nan 8.370 nan 0.000 0.449 154 D N -0.233 120.090 120.400 -0.127 0.000 2.309 154 D HA -0.053 4.586 4.640 -0.001 0.000 0.212 154 D C 0.863 177.059 176.300 -0.174 0.000 0.968 154 D CA 0.615 54.537 54.000 -0.130 0.000 0.882 154 D CB -0.071 40.658 40.800 -0.118 0.000 0.918 154 D HN 0.231 nan 8.370 nan 0.000 0.503 155 N N -0.712 117.842 118.700 -0.243 0.000 2.194 155 N HA 0.025 4.764 4.740 -0.001 0.000 0.231 155 N C -0.424 174.989 175.510 -0.162 0.000 1.247 155 N CA 0.019 52.922 53.050 -0.244 0.000 0.884 155 N CB 1.097 39.327 38.487 -0.428 0.000 1.146 155 N HN -0.238 nan 8.380 nan 0.000 0.516 156 S N 0.879 116.508 115.700 -0.119 0.000 3.581 156 S HA -0.157 4.313 4.470 -0.001 0.000 0.354 156 S C 0.151 174.711 174.600 -0.067 0.000 1.059 156 S CA 0.439 58.595 58.200 -0.073 0.000 1.060 156 S CB -1.543 61.623 63.200 -0.056 0.000 0.908 156 S HN 0.324 nan 8.310 nan 0.000 0.475 157 L N 0.633 121.808 121.223 -0.079 0.000 2.357 157 L HA 0.502 4.842 4.340 -0.001 0.000 0.273 157 L C 0.601 177.478 176.870 0.012 0.000 1.080 157 L CA -0.713 54.104 54.840 -0.038 0.000 0.803 157 L CB 0.617 42.652 42.059 -0.039 0.000 1.174 157 L HN 0.163 nan 8.230 nan 0.000 0.443 158 L N 3.140 124.372 121.223 0.015 0.000 2.278 158 L HA 0.305 4.644 4.340 -0.001 0.000 0.287 158 L C -0.568 176.359 176.870 0.095 0.000 1.072 158 L CA 0.072 54.928 54.840 0.027 0.000 0.819 158 L CB 0.279 42.317 42.059 -0.036 0.000 1.176 158 L HN 0.386 nan 8.230 nan 0.000 0.435 159 F N 5.650 125.577 119.950 -0.039 0.000 2.467 159 F HA 0.731 5.258 4.527 -0.001 0.000 0.336 159 F C -0.591 175.198 175.800 -0.019 0.000 1.123 159 F CA -0.785 57.196 58.000 -0.032 0.000 0.964 159 F CB 1.323 40.298 39.000 -0.042 0.000 1.136 159 F HN 0.332 nan 8.300 nan 0.000 0.447 160 M N 4.316 123.432 119.600 -0.807 0.000 2.531 160 M HA 0.341 4.821 4.480 -0.001 0.000 0.286 160 M C -1.130 174.656 176.300 -0.856 0.000 1.232 160 M CA -0.757 54.059 55.300 -0.806 0.000 0.877 160 M CB 2.753 35.141 32.600 -0.353 0.000 1.726 160 M HN 0.508 nan 8.290 nan 0.000 0.463 161 E N 1.806 121.667 120.200 -0.566 0.000 2.259 161 E HA 0.392 4.742 4.350 -0.001 0.000 0.281 161 E C -0.526 175.954 176.600 -0.200 0.000 1.027 161 E CA -0.210 56.025 56.400 -0.274 0.000 0.838 161 E CB 1.413 31.092 29.700 -0.036 0.000 1.066 161 E HN 0.653 nan 8.360 nan 0.000 0.401 162 T N -0.651 113.792 114.554 -0.185 0.000 2.930 162 T HA 0.556 4.906 4.350 -0.001 0.000 0.290 162 T C -0.360 174.262 174.700 -0.129 0.000 1.052 162 T CA -0.934 61.075 62.100 -0.150 0.000 1.017 162 T CB 1.831 70.607 68.868 -0.153 0.000 1.137 162 T HN 0.211 nan 8.240 nan 0.000 0.511 163 S N -0.328 115.297 115.700 -0.124 0.000 2.775 163 S HA 0.575 5.045 4.470 -0.001 0.000 0.277 163 S C 1.128 175.622 174.600 -0.177 0.000 1.156 163 S CA -0.169 57.941 58.200 -0.150 0.000 1.081 163 S CB 0.527 63.631 63.200 -0.160 0.000 1.054 163 S HN 1.127 nan 8.310 nan 0.000 0.482 164 A N 5.003 127.726 122.820 -0.161 0.000 1.978 164 A HA -0.083 4.237 4.320 -0.001 0.000 0.220 164 A C 2.013 179.282 177.584 -0.526 0.000 1.170 164 A CA 1.870 53.816 52.037 -0.151 0.000 0.636 164 A CB -0.489 18.551 19.000 0.067 0.000 0.810 164 A HN 0.818 nan 8.150 nan 0.000 0.448 165 K N -0.591 119.240 120.400 -0.949 0.000 1.985 165 K HA -0.165 4.154 4.320 -0.001 0.000 0.210 165 K C 2.132 178.338 176.600 -0.657 0.000 1.047 165 K CA 2.130 57.524 56.287 -1.487 0.000 0.932 165 K CB -0.288 31.590 32.500 -1.037 0.000 0.716 165 K HN 0.626 nan 8.250 nan 0.000 0.439 166 T N -2.694 111.632 114.554 -0.380 0.000 3.054 166 T HA 0.021 4.370 4.350 -0.001 0.000 0.259 166 T C 1.070 175.676 174.700 -0.156 0.000 1.092 166 T CA 0.887 62.857 62.100 -0.217 0.000 1.121 166 T CB -0.029 68.744 68.868 -0.158 0.000 0.912 166 T HN 0.433 nan 8.240 nan 0.000 0.489 167 S N -0.492 115.113 115.700 -0.157 0.000 2.417 167 S HA -0.210 4.260 4.470 -0.001 0.000 0.260 167 S C 0.158 174.719 174.600 -0.065 0.000 1.333 167 S CA 0.413 58.561 58.200 -0.088 0.000 1.219 167 S CB -2.746 60.420 63.200 -0.057 0.000 1.510 167 S HN 0.744 nan 8.310 nan 0.000 0.656 168 M N 2.485 122.033 119.600 -0.087 0.000 2.327 168 M HA 0.189 4.668 4.480 -0.001 0.000 0.353 168 M C 0.620 176.876 176.300 -0.074 0.000 1.539 168 M CA 1.307 56.561 55.300 -0.077 0.000 1.039 168 M CB -0.368 32.179 32.600 -0.089 0.000 1.967 168 M HN 0.415 nan 8.290 nan 0.000 0.459 169 N N 1.958 120.622 118.700 -0.060 0.000 2.778 169 N HA -0.189 4.551 4.740 -0.001 0.000 0.249 169 N C 0.497 175.973 175.510 -0.056 0.000 1.069 169 N CA 0.968 53.977 53.050 -0.068 0.000 0.831 169 N CB -1.525 36.898 38.487 -0.108 0.000 1.142 169 N HN 0.551 nan 8.380 nan 0.000 0.573 170 V N 0.674 120.582 119.914 -0.010 0.000 2.244 170 V HA -0.179 3.940 4.120 -0.001 0.000 0.244 170 V C 2.030 178.213 176.094 0.147 0.000 1.042 170 V CA 2.011 64.346 62.300 0.059 0.000 1.006 170 V CB -0.244 31.637 31.823 0.096 0.000 0.641 170 V HN 0.365 nan 8.190 nan 0.000 0.446 171 N N 0.152 118.955 118.700 0.172 0.000 2.166 171 N HA -0.177 4.563 4.740 -0.001 0.000 0.186 171 N C 1.803 177.388 175.510 0.125 0.000 1.019 171 N CA 1.346 54.534 53.050 0.230 0.000 0.856 171 N CB -0.314 38.294 38.487 0.203 0.000 0.993 171 N HN 0.531 nan 8.380 nan 0.000 0.426 172 E N 0.924 121.152 120.200 0.046 0.000 2.110 172 E HA -0.034 4.316 4.350 -0.001 0.000 0.193 172 E C 1.970 178.536 176.600 -0.056 0.000 0.988 172 E CA 0.350 56.749 56.400 -0.000 0.000 0.804 172 E CB -0.171 29.513 29.700 -0.028 0.000 0.745 172 E HN 0.351 nan 8.360 nan 0.000 0.458 173 I N -0.510 119.982 120.570 -0.131 0.000 2.315 173 I HA -0.229 3.941 4.170 -0.001 0.000 0.248 173 I C 1.302 177.200 176.117 -0.364 0.000 1.117 173 I CA 0.935 62.073 61.300 -0.269 0.000 1.404 173 I CB 0.075 37.853 38.000 -0.370 0.000 1.071 173 I HN 0.069 nan 8.210 nan 0.000 0.419 174 F N -0.226 119.496 119.950 -0.380 0.000 2.234 174 F HA -0.235 4.292 4.527 -0.001 0.000 0.299 174 F C 2.345 178.081 175.800 -0.105 0.000 1.087 174 F CA 1.348 59.046 58.000 -0.503 0.000 1.340 174 F CB -0.474 37.818 39.000 -1.181 0.000 1.031 174 F HN 0.135 nan 8.300 nan 0.000 0.500 175 M N 0.516 120.194 119.600 0.131 0.000 2.175 175 M HA -0.040 4.440 4.480 -0.001 0.000 0.264 175 M C 2.178 178.523 176.300 0.076 0.000 1.063 175 M CA 1.797 57.183 55.300 0.144 0.000 1.119 175 M CB -0.748 31.920 32.600 0.114 0.000 1.377 175 M HN 0.035 nan 8.290 nan 0.000 0.415 176 A N 0.132 122.955 122.820 0.005 0.000 1.902 176 A HA -0.107 4.212 4.320 -0.001 0.000 0.217 176 A C 2.182 179.751 177.584 -0.024 0.000 1.181 176 A CA 1.911 53.935 52.037 -0.022 0.000 0.623 176 A CB -1.060 17.902 19.000 -0.063 0.000 0.818 176 A HN 0.588 nan 8.150 nan 0.000 0.443 177 I N -0.138 120.404 120.570 -0.047 0.000 2.142 177 I HA -0.301 3.868 4.170 -0.001 0.000 0.240 177 I C 2.997 179.144 176.117 0.050 0.000 1.078 177 I CA 1.159 62.440 61.300 -0.032 0.000 1.343 177 I CB -0.416 37.517 38.000 -0.112 0.000 1.046 177 I HN 0.345 nan 8.210 nan 0.000 0.405 178 A N 0.343 123.279 122.820 0.192 0.000 1.948 178 A HA -0.289 4.030 4.320 -0.001 0.000 0.220 178 A C 2.388 179.986 177.584 0.022 0.000 1.177 178 A CA 1.929 54.042 52.037 0.127 0.000 0.636 178 A CB -0.588 18.528 19.000 0.192 0.000 0.815 178 A HN 0.347 nan 8.150 nan 0.000 0.449 179 K N -0.686 119.731 120.400 0.030 0.000 2.057 179 K HA -0.125 4.194 4.320 -0.001 0.000 0.206 179 K C 2.176 178.771 176.600 -0.007 0.000 1.050 179 K CA 1.675 57.971 56.287 0.015 0.000 0.935 179 K CB -0.131 32.379 32.500 0.017 0.000 0.715 179 K HN 0.485 nan 8.250 nan 0.000 0.439 180 K N 0.418 120.803 120.400 -0.026 0.000 2.167 180 K HA 0.046 4.366 4.320 -0.001 0.000 0.203 180 K C 0.447 177.006 176.600 -0.068 0.000 1.052 180 K CA 0.093 56.357 56.287 -0.039 0.000 0.956 180 K CB 0.116 32.590 32.500 -0.043 0.000 0.735 180 K HN 0.013 nan 8.250 nan 0.000 0.451 181 L N 3.368 124.509 121.223 -0.137 0.000 2.485 181 L HA 0.078 4.417 4.340 -0.001 0.000 0.275 181 L C -2.031 174.786 176.870 -0.089 0.000 1.207 181 L CA -1.759 52.930 54.840 -0.252 0.000 0.855 181 L CB 0.224 41.847 42.059 -0.727 0.000 1.114 181 L HN 0.130 nan 8.230 nan 0.000 0.485 182 P HA 0.154 nan 4.420 nan 0.000 0.271 182 P C -1.043 176.387 177.300 0.217 0.000 1.226 182 P CA 0.005 63.166 63.100 0.101 0.000 0.765 182 P CB 0.928 32.698 31.700 0.117 0.000 0.835 183 K N 0.000 120.494 120.400 0.157 0.000 2.780 183 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 183 K CA 0.000 56.391 56.287 0.173 0.000 0.838 183 K CB 0.000 32.584 32.500 0.141 0.000 1.064 183 K HN 0.000 nan 8.250 nan 0.000 0.543